In [1]:
import pandas as pd
from rdkit import Chem
from rdkit.Chem import Draw
In [2]:
qm9 = pd.read_csv("https://deepchemdata.s3-us-west-1.amazonaws.com/datasets/qm9.csv")
In [3]:
print(qm9.to_string())
mol_id smiles A B C mu alpha homo lumo gap r2 zpve u0 u298 h298 g298 cv u0_atom u298_atom h298_atom g298_atom 0 gdb_1 C 157.71180 157.709970 157.706990 0.0000 13.21 -0.3877 0.1171 0.5048 35.3641 0.044749 -40.478930 -40.476062 -40.475117 -40.498597 6.469 -395.999595 -398.643290 -401.014647 -372.471772 1 gdb_2 N 293.60975 293.541110 191.393970 1.6256 9.46 -0.2570 0.0829 0.3399 26.1563 0.034358 -56.525887 -56.523026 -56.522082 -56.544961 6.316 -276.861363 -278.620271 -280.399259 -259.338802 2 gdb_3 O 799.58812 437.903860 282.945450 1.8511 6.31 -0.2928 0.0687 0.3615 19.0002 0.021375 -76.404702 -76.401867 -76.400922 -76.422349 6.002 -213.087624 -213.974294 -215.159658 -201.407171 3 gdb_4 C#C 0.00000 35.610036 35.610036 0.0000 16.28 -0.2845 0.0506 0.3351 59.5248 0.026841 -77.308427 -77.305527 -77.304583 -77.327429 8.574 -385.501997 -387.237686 -389.016047 -365.800724 4 gdb_5 C#N 0.00000 44.593883 44.593883 2.8937 12.99 -0.3604 0.0191 0.3796 48.7476 0.016601 -93.411888 -93.409370 -93.408425 -93.431246 6.278 -301.820534 -302.906752 -304.091489 -288.720028 5 gdb_6 C=O 285.48839 38.982300 34.298920 2.1089 14.18 -0.2670 -0.0406 0.2263 59.9891 0.026603 -114.483613 -114.480746 -114.479802 -114.505268 6.413 -358.756935 -360.512706 -362.291066 -340.464421 6 gdb_7 CC 80.46225 19.906490 19.906330 0.0000 23.95 -0.3385 0.1041 0.4426 109.5031 0.074542 -79.764152 -79.760666 -79.759722 -79.787269 10.098 -670.788296 -675.710476 -679.860821 -626.927299 7 gdb_8 CO 127.83497 24.858720 23.978720 1.5258 16.97 -0.2653 0.0784 0.3437 83.7940 0.051208 -115.679136 -115.675816 -115.674872 -115.701876 8.751 -481.106758 -484.355372 -487.319724 -450.124128 8 gdb_9 CC#C 160.28041 8.593230 8.593210 0.7156 28.78 -0.2609 0.0613 0.3222 177.1963 0.055410 -116.609549 -116.605550 -116.604606 -116.633775 12.482 -670.268091 -673.980434 -677.537155 -631.346845 9 gdb_10 CC#N 159.03567 9.223270 9.223240 3.8266 24.45 -0.3264 0.0376 0.3640 160.7223 0.045286 -132.718150 -132.714563 -132.713619 -132.742149 10.287 -589.812024 -592.893721 -595.857446 -557.125708 10 gdb_11 CC=O 57.22434 10.111220 9.073680 2.5682 25.11 -0.2540 -0.0198 0.2342 166.9728 0.055355 -153.787612 -153.783728 -153.782784 -153.812518 11.219 -645.328373 -649.112252 -652.668973 -606.577810 11 gdb_12 C(=O)N 73.84720 11.347930 9.836390 3.7286 21.57 -0.2543 0.0302 0.2845 145.3078 0.045279 -169.860788 -169.856903 -169.855958 -169.885594 10.890 -542.642800 -545.536872 -548.499969 -510.206860 12 gdb_13 CCC 29.45018 8.377010 7.420760 0.0597 34.75 -0.3230 0.0949 0.4179 227.1361 0.103182 -119.052475 -119.047927 -119.046983 -119.078157 14.840 -947.522902 -954.444954 -960.373659 -882.773386 13 gdb_14 CCO 35.09545 9.368600 8.149700 1.4131 27.87 -0.2619 0.0798 0.3417 193.1659 0.079754 -154.972731 -154.968412 -154.967467 -154.998148 13.546 -761.149592 -766.437610 -771.179696 -709.348724 14 gdb_15 COC 39.37691 10.040330 8.903530 1.1502 28.13 -0.2525 0.0910 0.3435 187.1015 0.079534 -154.960361 -154.956045 -154.955100 -154.985747 12.934 -753.387305 -758.677206 -763.419292 -701.566985 15 gdb_16 C1CC1 20.15852 20.153020 12.589100 0.0005 30.82 -0.2888 0.1042 0.3930 155.8145 0.081231 -117.824798 -117.821426 -117.820482 -117.849087 11.041 -804.996156 -810.879052 -815.621765 -752.743481 16 gdb_17 C1CO1 25.77385 22.121090 14.180660 1.7675 24.04 -0.2682 0.1042 0.3724 129.8910 0.057289 -153.742562 -153.739410 -153.738466 -153.766642 9.176 -617.059093 -621.302308 -624.859029 -577.790207 17 gdb_18 CC(=O)C 10.12193 8.490110 4.896150 2.7362 35.53 -0.2431 -0.0087 0.2344 292.4367 0.083382 -193.088340 -193.082969 -193.082024 -193.116476 16.893 -929.847229 -935.364288 -940.698742 -870.625439 18 gdb_19 CC(=O)N 10.78886 9.275090 5.149770 3.6367 31.83 -0.2436 0.0347 0.2783 267.6148 0.073190 -209.159302 -209.154020 -209.153076 -209.187468 16.561 -825.772351 -830.456078 -835.198164 -772.946761 19 gdb_20 C(=O)(N)N 11.14750 10.363880 5.420910 3.4869 28.07 -0.2495 0.0556 0.3051 244.2308 0.063824 -225.221461 -225.217075 -225.216131 -225.247724 15.292 -716.173512 -720.530307 -724.679396 -668.531146 20 gdb_21 CC(C)C 7.75166 7.748470 4.486680 0.0897 45.46 -0.3167 0.0843 0.4010 355.0621 0.131146 -158.342346 -158.336603 -158.335658 -158.370016 20.273 -1225.228893 -1234.067357 -1241.773795 -1139.228784 21 gdb_22 CC(C)O 8.67553 8.005680 4.755420 1.4259 38.58 -0.2612 0.0740 0.3351 318.3721 0.107673 -194.267232 -194.261748 -194.260804 -194.294663 19.052 -1041.760949 -1048.984205 -1055.505279 -968.725804 22 gdb_23 C#CC#C 0.00000 4.425973 4.425973 0.0000 38.52 -0.2599 -0.0214 0.2386 278.6264 0.037354 -153.459846 -153.455442 -153.454498 -153.482621 15.312 -672.822680 -675.392957 -678.356054 -637.234762 23 gdb_24 C#CC#N 0.00000 4.579322 4.579322 3.7920 32.66 -0.3102 -0.0543 0.2559 260.1896 0.027259 -169.557758 -169.553764 -169.552820 -169.581024 12.930 -585.659170 -587.597545 -589.967647 -556.756733 24 gdb_25 C(#N)C#N 0.00000 4.732690 4.732690 0.0023 27.70 -0.3696 -0.0926 0.2770 242.9308 0.015951 -185.648533 -185.644825 -185.643880 -185.667652 10.398 -494.017128 -495.245791 -497.022269 -468.889785 25 gdb_26 C#CC=O 68.51710 4.834500 4.515860 2.7824 31.14 -0.2777 -0.0735 0.2042 268.3921 0.037208 -190.624631 -190.620363 -190.619419 -190.650543 13.049 -639.550898 -642.205888 -645.168986 -605.675452 26 gdb_27 C(=O)C#N 67.88408 5.008230 4.664130 2.3112 26.25 -0.3166 -0.1100 0.2066 251.0007 0.026540 -206.721858 -206.717875 -206.716931 -206.747625 11.329 -551.957544 -553.902194 -556.272296 -524.368483 27 gdb_28 C(=O)C=O 56.25048 4.774410 4.400880 0.0020 26.12 -0.2668 -0.1113 0.1555 266.8164 0.036943 -227.798785 -227.794570 -227.793626 -227.825074 12.147 -612.158247 -614.845868 -617.808966 -578.263349 28 gdb_29 CC#CC 80.28766 3.368800 3.368800 0.0000 42.32 -0.2412 0.0684 0.3096 400.2236 0.083896 -155.908941 -155.903180 -155.902236 -155.937641 17.447 -953.948594 -959.221553 -964.556634 -895.336744 29 gdb_30 CCC#C 27.39459 4.530050 4.083420 0.7067 40.09 -0.2592 0.0566 0.3157 333.9589 0.084338 -155.897345 -155.892291 -155.891347 -155.924226 17.130 -946.672000 -952.388607 -957.723689 -886.918711 30 gdb_31 CCC#N 28.00160 4.677520 4.217650 3.9233 35.38 -0.3213 0.0340 0.3553 314.5335 0.074190 -172.006141 -172.001467 -172.000523 -172.032826 14.988 -866.338298 -871.404178 -876.146264 -812.839391 31 gdb_32 C(C#N)N 32.19893 4.762990 4.306960 4.4361 31.81 -0.2683 0.0173 0.2855 295.6635 0.063305 -188.042067 -188.037478 -188.036534 -188.068630 14.488 -740.278015 -744.508053 -748.657143 -693.079925 32 gdb_33 C#CCO 35.11615 4.661170 4.223540 1.7211 33.10 -0.2595 0.0277 0.2872 300.0993 0.060632 -191.810916 -191.806025 -191.805081 -191.837634 15.855 -756.103792 -760.144950 -764.294039 -709.363156 33 gdb_34 C(C#N)O 35.93172 4.834430 4.378270 4.6788 28.56 -0.3018 0.0022 0.3039 280.6659 0.050262 -207.916786 -207.912215 -207.911271 -207.943384 13.845 -673.933998 -677.286779 -680.842872 -633.495436 34 gdb_35 CCC=O 26.14564 4.289300 4.127730 2.6741 35.83 -0.2500 -0.0205 0.2295 333.3276 0.084175 -193.075202 -193.070116 -193.069171 -193.102798 15.954 -921.603016 -927.298915 -932.633369 -862.042371 35 gdb_36 CNC=O 19.98749 6.115890 4.825840 3.7071 32.78 -0.2516 0.0335 0.2851 279.7863 0.074166 -209.144909 -209.139976 -209.139032 -209.172305 15.058 -816.740614 -821.643342 -826.385427 -763.431842 36 gdb_37 COC=O 48.62351 4.672980 4.381870 3.9200 29.47 -0.2814 0.0074 0.2888 293.9170 0.061327 -229.013797 -229.009003 -229.008059 -229.041086 13.885 -746.737593 -750.838991 -754.988081 -700.099241 37 gdb_38 C(C=O)O 36.49282 4.311750 4.044930 1.7341 28.53 -0.2537 -0.0341 0.2196 303.8129 0.060508 -228.992613 -228.987769 -228.986825 -229.019918 14.780 -733.444442 -737.514465 -741.663555 -686.816131 38 gdb_39 CCCC 23.44662 3.605880 3.386830 0.0000 45.71 -0.3170 0.0937 0.4107 426.2996 0.131708 -158.340943 -158.335170 -158.334226 -158.368940 19.668 -1224.348498 -1233.168137 -1240.875202 -1138.553585 39 gdb_40 CCCO 26.59789 3.791860 3.537790 1.3402 38.61 -0.2619 0.0810 0.3429 382.8628 0.108241 -194.261089 -194.255495 -194.254551 -194.288930 18.431 -1037.906161 -1045.060391 -1051.581465 -965.128295 40 gdb_41 CCOC 28.29567 4.149010 3.883490 1.0363 39.34 -0.2503 0.0925 0.3428 368.9331 0.107895 -194.254127 -194.248585 -194.247641 -194.281899 17.888 -1033.537443 -1040.724304 -1047.245378 -960.716279 41 gdb_42 C(CO)O 14.79671 5.695600 4.588460 0.0075 31.42 -0.2594 0.0584 0.3179 297.8398 0.085172 -230.183076 -230.177723 -230.176779 -230.211195 16.837 -852.619069 -858.146795 -863.481877 -793.130588 42 gdb_43 CC1CC1 15.61472 6.313630 5.545140 0.1136 41.96 -0.2727 0.1012 0.3738 298.6061 0.109284 -157.116735 -157.112090 -157.111146 -157.143262 16.490 -1083.998580 -1091.748943 -1098.270017 -1010.652190 43 gdb_44 CC1CO1 18.21931 6.638770 5.924590 1.8120 35.01 -0.2633 0.1052 0.3685 267.2979 0.085275 -193.039603 -193.035186 -193.034242 -193.065979 14.764 -899.264323 -905.380025 -910.715107 -838.938117 44 gdb_45 CN1CC1 16.58914 7.187980 6.114150 1.1353 39.02 -0.2304 0.0968 0.3271 270.5508 0.097671 -173.147782 -173.143343 -173.142399 -173.174073 15.298 -954.876680 -961.867131 -967.795208 -887.759573 45 gdb_46 C1CC1O 16.79477 6.710150 5.867810 1.3894 34.64 -0.2390 0.0775 0.3166 263.9660 0.085106 -193.034988 -193.030356 -193.029411 -193.061689 15.679 -896.368369 -902.349157 -907.683611 -836.246104 46 gdb_47 C1CCC1 10.66107 10.661070 6.304520 0.0000 41.83 -0.2982 0.0956 0.3938 268.4432 0.110511 -157.115484 -157.111322 -157.110378 -157.141657 14.696 -1083.213566 -1091.267016 -1097.788090 -1009.645038 47 gdb_48 C1COC1 12.06545 11.777310 6.719970 1.7978 34.56 -0.2424 0.0859 0.3283 236.9759 0.086675 -193.034094 -193.029968 -193.029024 -193.060777 12.915 -895.807376 -902.105683 -907.440765 -835.673816 48 gdb_49 CC(=NO)C 8.63483 4.119770 2.888250 0.6875 45.37 -0.2392 0.0192 0.2584 452.5112 0.100501 -248.375248 -248.368823 -248.367879 -248.405354 21.616 -1057.089739 -1063.722509 -1070.242955 -982.983436 49 gdb_50 c1cc[nH]c1 9.17136 9.041950 4.553100 1.8689 43.14 -0.2029 0.0499 0.2528 303.9808 0.082433 -210.101789 -210.097816 -210.096872 -210.128180 14.821 -1022.510228 -1028.905172 -1034.239626 -959.699714 50 gdb_51 c1cnc[nH]1 9.77329 9.411920 4.794600 3.6193 39.13 -0.2253 0.0332 0.2585 283.6817 0.071145 -226.160842 -226.157088 -226.156144 -226.187104 13.371 -910.962345 -916.605534 -921.346992 -854.448257 51 gdb_52 c1ccoc1 9.50228 9.294970 4.698740 0.5571 39.20 -0.2246 0.0199 0.2445 289.0050 0.069883 -229.969129 -229.965414 -229.964470 -229.995393 13.358 -951.535822 -957.204111 -961.945569 -895.383179 52 gdb_53 c1cocn1 10.10926 9.693720 4.948570 1.5081 35.17 -0.2509 0.0010 0.2519 269.2444 0.058593 -246.029150 -246.025614 -246.024669 -246.055309 12.040 -840.595369 -845.486801 -849.634636 -790.754211 53 gdb_54 CC(C)(C)C 4.41780 4.417530 4.417170 0.0003 56.01 -0.3145 0.0737 0.3882 486.2719 0.158836 -197.632222 -197.625241 -197.624297 -197.661411 26.084 -1502.938021 -1513.665915 -1523.151341 -1395.393018 54 gdb_55 CC(C)(C)O 4.69474 4.669380 4.479090 1.3840 49.04 -0.2601 0.0664 0.3265 449.0573 0.134977 -233.560626 -233.553779 -233.552834 -233.589759 25.128 -1321.677654 -1330.711901 -1339.010707 -1227.212449 55 gdb_56 CC(=O)C#C 10.21876 4.043240 2.949780 2.8579 42.02 -0.2654 -0.0575 0.2079 416.7799 0.065175 -229.927277 -229.921622 -229.920677 -229.955843 18.723 -925.273316 -929.724237 -934.465067 -870.565199 56 gdb_57 CC(=O)C#N 10.16063 4.158470 3.005600 3.3351 37.08 -0.3007 -0.0889 0.2118 397.7757 0.054510 -246.027383 -246.022024 -246.021080 -246.055769 16.963 -839.486560 -843.234044 -847.382506 -791.042865 57 gdb_58 C(#N)C(=N)N 10.68423 4.319800 3.079930 5.1815 38.31 -0.2739 -0.0438 0.2301 384.5574 0.056619 -242.195730 -242.190591 -242.189646 -242.223513 17.465 -784.250708 -788.135616 -792.283451 -735.068435 58 gdb_59 C#CC(=O)N 11.40916 4.147040 3.041500 3.7167 38.29 -0.2629 -0.0277 0.2352 390.4619 0.054731 -245.997884 -245.992256 -245.991312 -246.026404 18.527 -820.975672 -824.554356 -828.702818 -772.616064 59 gdb_60 CC(=O)C=O 9.08854 4.426070 3.031690 0.9461 36.51 -0.2538 -0.0964 0.1574 399.2220 0.064992 -267.103350 -267.097658 -267.096714 -267.132534 17.806 -899.084855 -903.511931 -908.253389 -844.508515 60 gdb_61 C(=O)C(=N)N 10.08927 4.541150 3.134870 2.7707 38.09 -0.2561 -0.0640 0.1920 384.4827 0.067668 -263.278851 -263.273589 -263.272645 -263.306835 17.972 -848.338202 -853.034480 -857.775938 -792.648661 61 gdb_62 C(=O)C(=O)N 10.84211 4.279480 3.068370 5.1668 33.39 -0.2533 -0.0763 0.1770 381.9882 0.054577 -283.168740 -283.163262 -283.162318 -283.197298 17.525 -791.513497 -795.185680 -799.334142 -742.921710 62 gdb_63 CC(C)C#C 7.92874 3.827200 2.825810 0.6578 51.20 -0.2589 0.0571 0.3160 481.9854 0.112471 -195.186772 -195.180446 -195.179502 -195.215658 22.569 -1224.099377 -1231.684078 -1238.797520 -1143.106162 63 gdb_64 CC(C)C#N 7.90009 3.954660 2.886430 3.9512 46.23 -0.3180 0.0365 0.3545 460.6940 0.102281 -211.295796 -211.289821 -211.288877 -211.324525 20.467 -1143.908746 -1150.824523 -1157.344969 -1069.194387 64 gdb_65 CC(N)C#N 8.30095 3.976150 2.937640 2.7429 42.87 -0.2704 0.0278 0.2983 440.0738 0.091554 -227.338075 -227.332253 -227.331309 -227.366638 19.946 -1021.835028 -1027.957633 -1033.885083 -953.393876 65 gdb_66 CC(O)C#C 8.55919 3.899520 2.918690 1.3582 44.03 -0.2665 0.0336 0.3001 444.6452 0.088908 -231.108368 -231.102292 -231.101348 -231.137061 21.306 -1038.566928 -1044.530774 -1050.458224 -970.567543 66 gdb_67 CC(O)C#N 8.55908 4.016710 2.978820 3.2690 39.28 -0.3051 0.0115 0.3166 424.3395 0.078602 -247.214861 -247.209162 -247.208218 -247.243338 19.252 -956.788073 -962.099309 -967.433763 -895.030519 67 gdb_68 CC(C)C=O 7.66289 3.709250 2.799370 2.6921 46.58 -0.2469 -0.0188 0.2281 482.0475 0.112328 -232.364952 -232.358577 -232.357633 -232.394589 21.434 -1199.233077 -1206.786403 -1213.899845 -1118.455099 68 gdb_69 CC(O)C=O 8.31096 4.079630 2.929180 2.8354 39.16 -0.2550 -0.0279 0.2271 432.1489 0.088443 -268.287661 -268.281505 -268.280561 -268.316982 20.344 -1014.399046 -1020.312064 -1026.239514 -946.537713 69 gdb_70 CN(C)C=O 8.93310 4.194050 2.960460 3.7163 44.42 -0.2424 0.0327 0.2751 441.8500 0.102270 -248.430371 -248.424309 -248.423365 -248.459383 19.918 -1091.679917 -1098.540473 -1105.060919 -1016.887120 70 gdb_71 CC(=O)CO 10.13982 3.813460 2.869650 2.9514 39.33 -0.2699 -0.0262 0.2437 440.1727 0.088924 -268.301176 -268.295084 -268.294140 -268.331307 19.824 -1022.879831 -1028.833008 -1034.760458 -955.526780 71 gdb_72 CCC(=O)C 9.55216 3.578440 2.734100 2.6168 46.19 -0.2423 -0.0072 0.2351 489.8518 0.112006 -232.377706 -232.371073 -232.370129 -232.408256 21.716 -1207.236327 -1214.627756 -1221.741198 -1127.031264 72 gdb_73 CCC(=O)N 9.78802 3.784410 2.844160 3.4990 42.54 -0.2438 0.0355 0.2793 457.4470 0.101847 -248.448467 -248.441988 -248.441044 -248.478935 21.374 -1103.035320 -1109.634205 -1116.154651 -1029.156176 73 gdb_74 CC(=O)NC 10.01185 3.841950 2.876350 3.5402 43.61 -0.2418 0.0387 0.2805 458.9803 0.101735 -248.443503 -248.436899 -248.435955 -248.474272 20.967 -1099.920366 -1106.440812 -1112.961258 -1026.230101 74 gdb_75 CNC(=O)N 10.44045 4.046920 2.985470 3.5648 39.51 -0.2436 0.0599 0.3034 428.4040 0.091713 -264.504487 -264.498452 -264.497508 -264.533633 20.274 -989.584203 -995.572521 -1001.499971 -921.252865 75 gdb_76 COC(C)=N 9.69683 4.153300 3.017030 1.1876 43.57 -0.2595 0.0352 0.2948 443.1687 0.102062 -248.416462 -248.410358 -248.409414 -248.445651 20.256 -1082.951895 -1089.786095 -1096.306541 -1008.270166 76 gdb_77 CC(=O)OC 10.20392 4.168340 3.072810 1.7569 39.33 -0.2685 0.0174 0.2859 427.6606 0.089436 -268.321270 -268.315051 -268.314106 -268.351214 19.501 -1035.488996 -1041.362481 -1047.289303 -968.018601 77 gdb_78 COC(=O)N 10.68182 4.395320 3.179690 2.3290 35.50 -0.2669 0.0575 0.3244 398.5908 0.079271 -284.385189 -284.379361 -284.378417 -284.414085 19.084 -926.994573 -932.224233 -937.558687 -865.243922 78 gdb_79 C(C(=O)N)O 10.20696 3.931350 2.921900 4.5676 35.87 -0.2460 0.0273 0.2733 418.5967 0.078222 -284.360325 -284.354148 -284.353204 -284.390143 20.089 -911.392189 -916.402848 -921.737302 -850.220102 79 gdb_80 [NH3+]CC([O-])=O 10.14389 4.071400 3.022230 5.3004 35.19 -0.2527 0.0208 0.2735 408.0279 0.080317 -284.372483 -284.367172 -284.366228 -284.400950 17.931 -919.021443 -924.575526 -929.909980 -857.001591 80 gdb_81 CC(C)CO 7.57282 3.525500 2.658610 1.3149 49.26 -0.2629 0.0789 0.3418 516.4357 0.136209 -233.551389 -233.544542 -233.543598 -233.581067 23.924 -1315.881353 -1324.915600 -1333.215034 -1221.758140 81 gdb_82 CC(O)CO 6.65080 4.193170 3.394410 2.2854 42.01 -0.2597 0.0631 0.3228 438.3028 0.113450 -269.479234 -269.472993 -269.472049 -269.508213 22.072 -1134.270208 -1141.906993 -1149.020435 -1052.823305 82 gdb_83 CCC(C)C 7.26511 3.328740 2.544910 0.0618 56.26 -0.3085 0.0850 0.3934 565.8412 0.159632 -197.629387 -197.622325 -197.621381 -197.659365 25.169 -1501.159033 -1511.836098 -1521.321524 -1394.109135 83 gdb_84 CCC(C)O 8.11598 3.436780 2.668690 1.3894 49.45 -0.2617 0.0733 0.3350 521.8605 0.136091 -233.555951 -233.549143 -233.548199 -233.585602 23.990 -1318.744049 -1327.802769 -1336.102203 -1224.603894 84 gdb_85 CC(C)OC 7.55335 3.783230 2.805660 1.0758 49.80 -0.2476 0.0860 0.3336 507.9614 0.135681 -233.545899 -233.539034 -233.538090 -233.575820 23.573 -1312.436329 -1321.459280 -1329.758714 -1218.465601 85 gdb_86 CC1(CC1)C 6.14183 5.176790 3.792970 0.1068 52.92 -0.2633 0.0893 0.3526 439.1643 0.137025 -196.409349 -196.403398 -196.402453 -196.437676 22.258 -1363.425827 -1373.022950 -1381.321757 -1268.710874 86 gdb_87 CC1(CO1)C 6.49534 5.523290 3.910800 1.8235 45.70 -0.2596 0.0910 0.3505 405.5210 0.112851 -232.335768 -232.329981 -232.329037 -232.364091 20.719 -1180.919855 -1188.842156 -1195.955598 -1099.317329 87 gdb_88 CC1(CC1)O 6.57648 5.316030 3.984530 1.3822 45.85 -0.2494 0.0776 0.3270 401.4888 0.113237 -232.333410 -232.327734 -232.326790 -232.361470 21.170 -1179.440189 -1187.432143 -1194.545585 -1097.672628 88 gdb_89 N=C1CCO1 12.18399 5.138400 3.788680 2.5732 40.19 -0.2630 0.0277 0.2907 352.0378 0.080558 -247.201165 -247.196699 -247.195755 -247.228410 15.510 -948.193709 -954.278664 -959.613118 -885.663065 89 gdb_90 C1CC(=O)C1 10.79571 4.787320 3.542920 2.7119 42.77 -0.2415 -0.0194 0.2222 379.6371 0.090544 -231.155780 -231.150804 -231.149859 -231.184401 17.076 -1068.318385 -1074.972490 -1080.899313 -1000.273819 90 gdb_91 C1CNC1=O 12.23436 4.978950 3.705610 3.6671 39.73 -0.2500 0.0380 0.2880 355.0934 0.080442 -247.225618 -247.220897 -247.219953 -247.253218 16.100 -963.538187 -969.463127 -974.797581 -901.230308 91 gdb_92 C1COC1=O 12.44643 5.233280 3.865990 3.9339 35.40 -0.2788 0.0089 0.2878 336.0792 0.068574 -267.106213 -267.101929 -267.100985 -267.133320 14.483 -900.881413 -906.192022 -910.933480 -845.001737 92 gdb_93 C1C(=O)CN1 11.54185 4.903680 3.633090 2.5257 39.34 -0.2437 -0.0258 0.2179 359.1520 0.079650 -247.190194 -247.185543 -247.184599 -247.217688 16.083 -941.309308 -947.278174 -952.612628 -878.934914 93 gdb_94 C1C(=O)CO1 12.18264 4.942280 3.681620 0.8477 35.94 -0.2647 -0.0352 0.2295 344.5473 0.066989 -267.068488 -267.063976 -267.063032 -267.095887 15.115 -877.208636 -882.376173 -887.117631 -821.512192 94 gdb_95 CC1CCC1 9.63416 4.102540 3.286650 0.0950 52.94 -0.2896 0.0927 0.3823 455.0215 0.138424 -196.407957 -196.402450 -196.401505 -196.436159 20.299 -1362.552335 -1372.428071 -1380.726878 -1267.758943 95 gdb_96 CC1CCO1 9.93129 4.563620 3.637040 1.6826 45.72 -0.2410 0.0915 0.3325 407.6909 0.114590 -232.331230 -232.325877 -232.324933 -232.359589 18.582 -1178.072219 -1186.266859 -1193.380301 -1096.492284 96 gdb_97 CC1COC1 10.13697 4.325120 3.509120 1.8995 45.45 -0.2419 0.0814 0.3233 414.1575 0.114694 -232.325947 -232.320548 -232.319604 -232.354576 18.443 -1174.757089 -1182.922863 -1190.036306 -1093.346581 97 gdb_98 C1CC(C1)O 10.09703 4.268650 3.404870 1.4604 45.55 -0.2560 0.0801 0.3361 413.9118 0.115063 -232.333258 -232.328097 -232.327153 -232.361103 19.023 -1179.344807 -1187.659929 -1194.773371 -1097.442332 98 gdb_99 C1C(CO1)O 10.85394 4.528670 3.623280 2.4158 38.58 -0.2465 0.0604 0.3069 374.4087 0.091005 -268.248371 -268.243234 -268.242290 -268.276572 17.344 -989.744218 -996.296667 -1002.224117 -921.180074 99 gdb_100 CC1CC1C 7.14221 4.370830 3.302650 0.1023 52.92 -0.2632 0.0940 0.3573 465.3301 0.137341 -196.406419 -196.400340 -196.399396 -196.435152 22.005 -1361.587226 -1371.104027 -1379.403461 -1267.127041 100 gdb_101 CC1CC1O 7.36997 4.786620 3.531230 1.3092 45.84 -0.2518 0.0822 0.3340 418.2980 0.113827 -232.329070 -232.323327 -232.322383 -232.357426 20.702 -1176.716799 -1184.666711 -1191.780153 -1095.134982 101 gdb_102 CC1CN1C 7.53724 4.745140 3.540490 1.2483 49.79 -0.2199 0.0931 0.3130 432.5081 0.125556 -212.438188 -212.432286 -212.431342 -212.466725 20.993 -1232.918388 -1241.657078 -1249.363516 -1144.712585 102 gdb_103 CC1OC1C 8.15202 4.383130 3.433180 1.8159 46.02 -0.2573 0.0984 0.3557 432.2224 0.113178 -232.334436 -232.328570 -232.327626 -232.363064 20.451 -1180.084013 -1187.956741 -1195.070183 -1098.672878 103 gdb_104 OC1CC1O 7.51163 5.385300 3.803140 2.4925 38.43 -0.2369 0.0642 0.3011 370.2795 0.090396 -268.251114 -268.245852 -268.244908 -268.278934 19.173 -991.465475 -997.939485 -1003.866935 -922.662251 104 gdb_105 C1C2CC1C2 7.20812 7.206810 6.221760 0.0002 49.82 -0.2974 0.1082 0.4056 328.2069 0.116844 -195.158734 -195.154774 -195.153830 -195.185188 15.584 -1206.505279 -1215.574667 -1222.688109 -1123.985963 105 gdb_106 C1C2CC1O2 7.76429 7.547630 6.462470 1.8725 42.39 -0.2352 0.0994 0.3346 298.4772 0.092109 -231.069318 -231.065445 -231.064501 -231.095721 14.648 -1014.062702 -1021.408949 -1027.336399 -944.626321 106 gdb_107 C#CCC#C 19.32586 2.849980 2.521980 0.4777 45.22 -0.2633 0.0345 0.2978 470.3666 0.065276 -192.736096 -192.730524 -192.729580 -192.764175 19.399 -941.981370 -946.485002 -951.226460 -887.223680 107 gdb_108 C#CCC#N 20.01906 2.897280 2.570990 3.5925 40.56 -0.2911 0.0111 0.3022 448.7393 0.055030 -208.842347 -208.837159 -208.836215 -208.870230 17.258 -860.050658 -863.906073 -868.054535 -811.547350 108 gdb_109 C(C#N)C#N 21.05920 2.926090 2.610640 3.6958 36.12 -0.3494 -0.0151 0.3344 429.0927 0.044642 -224.944660 -224.939832 -224.938888 -224.972334 15.259 -775.648815 -778.840953 -782.396419 -733.391731 109 gdb_110 C#CCC=O 24.42532 2.557900 2.407690 2.0711 41.41 -0.2583 -0.0337 0.2245 483.1343 0.065029 -229.918003 -229.912379 -229.911435 -229.946855 18.303 -919.453797 -923.924171 -928.665629 -864.925148 110 gdb_111 C(C=O)C#N 26.22693 2.568630 2.424170 2.1720 36.79 -0.2868 -0.0568 0.2300 464.3999 0.054694 -246.023231 -246.017964 -246.017019 -246.051902 16.279 -836.881143 -840.686357 -844.834192 -788.616288 111 gdb_112 C(=N)NC=O 11.16406 4.282690 3.095290 5.0884 38.80 -0.2491 -0.0216 0.2276 391.0845 0.068192 -263.280728 -263.275534 -263.274590 -263.308973 16.694 -849.516037 -854.254985 -858.996443 -793.990275 112 gdb_113 N=COC=O 46.29840 2.586740 2.449860 4.2338 35.69 -0.2934 -0.0298 0.2636 460.7073 0.055229 -283.156647 -283.151564 -283.150620 -283.184645 15.704 -783.925031 -787.845080 -791.993542 -734.981839 113 gdb_114 C(=O)NC=O 11.40917 4.382160 3.166090 5.2904 34.31 -0.2608 -0.0416 0.2191 372.7845 0.055704 -283.179781 -283.174760 -283.173816 -283.207861 15.692 -798.441824 -802.400778 -806.549240 -749.550088 114 gdb_115 CC#CC#C 160.02654 2.048960 2.048960 1.1881 54.54 -0.2420 -0.0085 0.2335 576.5936 0.065688 -192.762455 -192.756657 -192.755713 -192.790147 19.382 -958.521880 -962.883695 -967.625153 -903.521344 115 gdb_116 CC#CC#N 159.56146 2.076230 2.076230 5.1545 47.82 -0.2871 -0.0377 0.2494 553.2094 0.055566 -208.863267 -208.857880 -208.856936 -208.890804 17.054 -873.178146 -876.908687 -881.057149 -824.457720 116 gdb_117 CC#CC=O 43.05987 2.119320 2.045640 3.7830 45.67 -0.2642 -0.0592 0.2051 568.7849 0.065532 -229.928448 -229.922366 -229.921422 -229.958956 18.156 -926.008129 -930.191104 -934.932562 -872.518634 117 gdb_118 CC#CCO 25.23558 2.073220 1.962780 1.2486 46.92 -0.2421 0.0368 0.2789 613.8892 0.089036 -231.111403 -231.104707 -231.103763 -231.142502 20.884 -1040.471418 -1046.046208 -1051.973658 -973.981819 118 gdb_119 CCC#CC 20.50649 2.074780 1.952490 0.0780 53.93 -0.2401 0.0631 0.3033 652.4812 0.112761 -195.196751 -195.189880 -195.188936 -195.228146 22.115 -1230.361289 -1237.603998 -1244.717440 -1150.942495 119 gdb_120 CN=COC 27.37372 2.355100 2.229210 2.9091 46.78 -0.2481 0.0251 0.2732 567.5460 0.101110 -248.395289 -248.388824 -248.387880 -248.425185 20.343 -1069.665647 -1076.273316 -1082.793762 -995.427567 120 gdb_121 CCCC#C 23.52902 2.220590 2.108220 0.7752 51.47 -0.2586 0.0583 0.3169 593.0141 0.112736 -195.186228 -195.179881 -195.178937 -195.215412 22.023 -1223.758012 -1231.329535 -1238.442977 -1142.951795 121 gdb_122 CCCC#N 23.89209 2.251680 2.139400 4.0641 46.62 -0.3185 0.0365 0.3550 569.5065 0.102603 -211.295163 -211.289209 -211.288265 -211.324151 19.863 -1143.511533 -1150.440488 -1156.960934 -1068.959699 122 gdb_123 CNCC#N 27.05050 2.373020 2.253330 4.1469 43.52 -0.2490 0.0208 0.2698 535.2152 0.091346 -227.324775 -227.318937 -227.317993 -227.353619 19.026 -1013.489158 -1019.601724 -1025.529174 -945.224337 123 gdb_124 COCC#C 29.26507 2.425050 2.304450 1.3623 45.04 -0.2565 0.0324 0.2889 532.4302 0.088734 -231.092208 -231.086089 -231.085144 -231.121215 20.194 -1028.426383 -1034.363245 -1040.290068 -960.624035 124 gdb_125 COCC#N 29.69812 2.464160 2.342730 4.5445 40.22 -0.2859 0.0080 0.2939 509.5881 0.078474 -247.198000 -247.192237 -247.191293 -247.226866 18.140 -946.207643 -951.478719 -956.813173 -884.694191 125 gdb_126 C#CCCO 26.63096 2.289070 2.164650 1.3892 44.05 -0.2624 0.0549 0.3174 542.7424 0.089329 -231.106310 -231.100171 -231.099227 -231.135302 20.716 -1037.275515 -1043.199827 -1049.127277 -969.463754 126 gdb_127 C(CO)C#N 27.12022 2.323750 2.199110 3.7158 39.41 -0.2914 0.0323 0.3237 519.4529 0.079045 -247.214450 -247.208670 -247.207726 -247.243281 18.636 -956.530166 -961.790574 -967.125028 -894.994751 127 gdb_128 CCCC=O 20.60318 2.125640 2.082370 2.7552 47.03 -0.2487 -0.0195 0.2292 599.5103 0.112697 -232.363630 -232.357283 -232.356339 -232.393560 20.766 -1198.403511 -1205.974407 -1213.087849 -1117.809392 128 gdb_129 CCNC=O 12.29542 2.952980 2.699650 3.6940 43.88 -0.2499 0.0335 0.2834 490.7040 0.102695 -248.436061 -248.429994 -248.429049 -248.466001 19.864 -1095.250444 -1102.107862 -1108.627680 -1021.039974 129 gdb_130 CCOC=O 18.87188 2.547290 2.471330 4.0425 40.48 -0.2778 0.0091 0.2868 510.9124 0.089832 -268.307873 -268.301991 -268.301047 -268.337439 18.727 -1027.082258 -1033.167213 -1039.094663 -959.374665 130 gdb_131 COCC=O 29.05433 2.285550 2.177050 2.7959 40.04 -0.2577 -0.0282 0.2295 546.3932 0.088447 -268.273240 -268.267033 -268.266088 -268.303120 19.186 -1005.349739 -1011.230753 -1017.157576 -937.839183 131 gdb_132 C(CO)C=O 22.23659 2.166520 2.132870 1.4229 39.92 -0.2536 -0.0285 0.2250 550.4469 0.089449 -268.282665 -268.276602 -268.275658 -268.312338 19.422 -1011.264011 -1017.235387 -1023.162837 -943.623561 132 gdb_133 CCCCC 17.04187 1.927130 1.829030 0.0603 56.80 -0.3105 0.0925 0.4030 721.0614 0.160138 -197.629416 -197.622321 -197.621376 -197.659721 24.552 -1501.177231 -1511.833588 -1521.318387 -1394.332528 133 gdb_134 CCCCO 18.74523 1.969590 1.864710 1.3815 49.63 -0.2615 0.0813 0.3428 669.0122 0.136722 -233.549368 -233.542485 -233.541540 -233.579515 23.274 -1314.613157 -1323.624814 -1331.923621 -1220.784247 134 gdb_135 CCCOC 20.12848 2.110470 2.005940 0.9755 50.27 -0.2500 0.0926 0.3426 647.6919 0.136321 -233.542445 -233.535569 -233.534624 -233.572603 22.785 -1310.268912 -1319.284962 -1327.583768 -1216.446904 135 gdb_136 CCOCC 17.96080 2.239580 2.095780 0.9301 50.62 -0.2483 0.0931 0.3414 631.0818 0.136152 -233.547877 -233.541027 -233.540083 -233.578016 22.881 -1313.677541 -1322.709906 -1331.009340 -1219.843611 136 gdb_137 COCCO 12.80895 2.783200 2.489220 2.2019 42.99 -0.2610 0.0821 0.3431 522.4181 0.113563 -269.465281 -269.458980 -269.458036 -269.494828 21.001 -1125.514575 -1133.113709 -1140.227151 -1044.424097 137 gdb_138 C(CO)CO 20.79686 2.012680 1.900400 2.7191 42.52 -0.2607 0.0779 0.3386 618.0376 0.113242 -269.468415 -269.461727 -269.460783 -269.498456 22.005 -1127.481188 -1134.837476 -1141.950918 -1046.700700 138 gdb_139 C#CC1CC1 15.92850 3.340910 3.170080 0.8635 48.65 -0.2425 0.0503 0.2928 429.6736 0.090505 -193.963318 -193.958152 -193.957208 -193.990986 18.785 -1084.222600 -1090.758107 -1096.685557 -1015.836042 139 gdb_140 C#CC1CN1 17.05252 3.408800 3.262020 1.2763 45.22 -0.2422 0.0322 0.2744 408.3613 0.079399 -210.001565 -209.996559 -209.995615 -210.029132 17.704 -959.618766 -965.365493 -970.699947 -897.546203 140 gdb_141 C#CC1CO1 18.69680 3.405090 3.260560 1.7013 41.39 -0.2650 0.0189 0.2839 397.8388 0.066467 -229.879598 -229.874690 -229.873746 -229.907107 16.924 -895.354314 -900.273985 -905.015443 -839.982920 141 gdb_142 C1CC1C#N 15.97776 3.437710 3.256250 4.1966 43.50 -0.2931 0.0289 0.3220 407.3682 0.080403 -210.071468 -210.066701 -210.065757 -210.098937 16.544 -1003.483527 -1009.380229 -1014.714683 -941.349469 142 gdb_143 N#CC1CN1 17.10357 3.509210 3.352990 2.8377 40.21 -0.2775 0.0076 0.2851 386.5557 0.069125 -226.107205 -226.102575 -226.101630 -226.134578 15.572 -877.304645 -882.398136 -887.138966 -821.487720 143 gdb_144 N#CC1CO1 18.70863 3.507880 3.353040 3.6533 36.45 -0.3077 -0.0072 0.3004 376.0875 0.056139 -245.983375 -245.978827 -245.977883 -246.010694 14.866 -811.871144 -816.127538 -820.276000 -762.757897 144 gdb_145 C1CC1C=O 16.01056 3.170290 3.019510 3.1470 44.10 -0.2486 -0.0157 0.2329 436.2586 0.090683 -231.145151 -231.140101 -231.139157 -231.173071 17.457 -1061.648592 -1068.256261 -1074.183711 -993.164142 145 gdb_146 O=CC1CN1 12.11336 4.159990 3.925010 2.0300 40.19 -0.2639 -0.0381 0.2258 363.3567 0.079887 -247.184334 -247.179519 -247.178575 -247.211988 16.144 -937.632105 -943.498060 -948.832514 -875.358112 146 gdb_147 O=CC1CO1 18.45912 3.252710 3.123100 2.3951 36.80 -0.2636 -0.0418 0.2217 402.0419 0.066465 -267.060326 -267.055484 -267.054540 -267.088115 15.818 -872.086908 -877.047366 -881.788824 -816.635193 147 gdb_148 C1CN1C=O 14.74970 3.949530 3.428030 3.2517 40.77 -0.2555 -0.0013 0.2542 383.6013 0.079595 -247.192524 -247.187626 -247.186682 -247.220310 16.197 -942.771404 -948.585275 -953.919729 -880.580242 148 gdb_149 CCC1CC1 11.92252 3.077440 2.777020 0.0950 52.90 -0.2723 0.0986 0.3709 514.3053 0.137725 -196.405320 -196.399392 -196.398448 -196.434166 21.364 -1360.897594 -1370.509149 -1378.808583 -1266.508317 149 gdb_150 CCC1CO1 13.16352 3.252690 2.936660 1.7468 45.95 -0.2623 0.0976 0.3599 471.3094 0.113861 -232.328175 -232.322501 -232.321557 -232.356864 19.579 -1176.155179 -1184.148389 -1191.261831 -1094.782322 150 gdb_151 CCN1CC1 12.65097 3.377810 3.011260 1.0617 50.07 -0.2299 0.0950 0.3249 474.3400 0.126034 -212.439286 -212.433577 -212.432633 -212.467838 20.247 -1233.607393 -1242.467192 -1250.173631 -1145.411003 151 gdb_152 COC1CC1 13.06284 3.494770 3.123330 1.0906 46.29 -0.2440 0.0955 0.3395 452.0432 0.113725 -232.317400 -232.311743 -232.310798 -232.345925 19.738 -1169.393769 -1177.397647 -1184.510461 -1087.918001 152 gdb_153 C1CC1CO 12.75002 3.205160 2.880610 1.3201 46.01 -0.2601 0.0790 0.3390 468.6229 0.114300 -232.324966 -232.319256 -232.318312 -232.353630 20.059 -1174.141503 -1182.112122 -1189.225564 -1092.752958 153 gdb_154 OCC1CN1 13.52261 3.298480 2.975140 2.9395 42.64 -0.2436 0.0677 0.3113 445.0397 0.103108 -248.364357 -248.358808 -248.357864 -248.392932 19.038 -1050.255538 -1057.438006 -1063.958452 -975.188519 154 gdb_155 OCC1CO1 13.91383 3.419250 3.064320 1.7822 38.70 -0.2641 0.0777 0.3418 424.2870 0.090736 -268.248806 -268.243491 -268.242547 -268.277228 18.033 -990.017184 -996.457937 -1002.385387 -921.591720 155 gdb_156 C1CC=CC1 7.29736 7.214250 3.926270 0.1413 50.34 -0.2335 0.0325 0.2661 375.5096 0.116471 -195.226072 -195.221411 -195.220467 -195.253489 17.052 -1248.760480 -1257.389984 -1264.503426 -1166.845455 156 gdb_157 C1COC=N1 8.50694 8.120070 4.382480 1.6299 38.70 -0.2479 0.0241 0.2720 315.6279 0.081779 -247.215049 -247.210764 -247.209820 -247.242343 14.168 -956.906044 -963.104578 -968.439032 -894.406148 157 gdb_158 C1C=CCO1 8.03792 7.906470 4.194990 1.5715 43.73 -0.2303 0.0188 0.2491 336.0014 0.092218 -231.142581 -231.138099 -231.137155 -231.169932 15.461 -1060.035893 -1066.999988 -1072.927438 -991.194391 158 gdb_159 C1CCCC1 6.46711 6.465390 3.729330 0.0010 52.00 -0.3078 0.0844 0.3922 414.0869 0.140316 -196.432825 -196.427608 -196.426663 -196.462198 18.624 -1378.157229 -1388.214943 -1396.513749 -1284.098650 159 gdb_160 C1CCOC1 7.13328 6.907640 3.974810 1.4650 45.06 -0.2479 0.0825 0.3304 374.1439 0.116649 -232.351764 -232.346824 -232.345880 -232.380488 16.873 -1190.957489 -1199.411290 -1206.524732 -1109.606594 160 gdb_161 C1COCO1 7.86090 7.514150 4.273740 1.3482 38.20 -0.2572 0.0865 0.3437 333.7970 0.092697 -268.273739 -268.269015 -268.268071 -268.302293 15.172 -1005.662866 -1012.474476 -1018.401926 -937.320233 161 gdb_162 C1C2CCC12 9.13872 6.095420 4.767860 0.2527 48.92 -0.2519 0.0987 0.3506 350.7167 0.116089 -195.179738 -195.175335 -195.174391 -195.206606 16.868 -1219.685478 -1228.476879 -1235.590321 -1137.425951 162 gdb_163 C1C2COC12 10.16649 6.452700 5.079310 1.7167 41.77 -0.2337 0.0853 0.3190 315.0958 0.091972 -231.093096 -231.088957 -231.088013 -231.119749 15.312 -1028.983611 -1036.162941 -1042.090391 -959.704107 163 gdb_164 C1CC2OC12 9.60877 6.573660 5.009820 1.8518 41.80 -0.2517 0.0951 0.3468 317.7261 0.091787 -231.102112 -231.097923 -231.096979 -231.128841 15.427 -1034.641232 -1041.789187 -1047.716637 -965.409419 164 gdb_165 c1c[nH]nc1 9.66859 9.446830 4.778210 2.2277 39.17 -0.2438 0.0239 0.2677 284.6224 0.071284 -226.144377 -226.140644 -226.139700 -226.170637 13.255 -900.630410 -906.286776 -911.028234 -844.115067 165 gdb_166 c1cnn[nH]1 10.07849 9.915570 4.998180 4.2954 35.66 -0.2641 -0.0023 0.2618 266.8979 0.059084 -242.180146 -242.176561 -242.175617 -242.206312 12.248 -774.471608 -779.331665 -783.480127 -724.274653 166 gdb_167 c1[nH]ncn1 10.29348 9.866160 5.037640 2.7900 35.01 -0.2705 0.0059 0.2764 264.8693 0.059902 -242.205627 -242.202078 -242.201134 -242.231775 11.923 -790.461165 -795.343812 -799.492274 -740.252915 167 gdb_168 c1[nH]cnn1 10.04746 9.935090 4.995480 5.4980 35.27 -0.2551 0.0164 0.2715 266.6747 0.059116 -242.196351 -242.192733 -242.191789 -242.222534 12.360 -784.640391 -789.479741 -793.628203 -734.454104 168 gdb_169 c1cn[nH]n1 10.30930 9.811170 5.027030 0.0597 35.30 -0.2742 -0.0055 0.2687 265.6333 0.059852 -242.186010 -242.182459 -242.181515 -242.212163 11.936 -778.151321 -783.032713 -787.181175 -727.946208 169 gdb_170 c1cnoc1 9.84050 9.638610 4.869260 2.8629 35.74 -0.2677 -0.0138 0.2538 272.9362 0.058014 -245.994065 -245.990500 -245.989556 -246.020256 12.232 -818.579215 -823.452450 -827.600912 -768.758138 170 gdb_171 c1conn1 10.42602 9.844050 5.063340 3.4411 32.49 -0.2862 -0.0440 0.2422 256.5774 0.045382 -262.035127 -262.031571 -262.030627 -262.061292 11.821 -695.741819 -699.731521 -703.286987 -652.281800 171 gdb_172 c1ncon1 10.39572 10.149330 5.135520 1.1260 31.56 -0.3054 -0.0335 0.2719 253.5600 0.046608 -262.056533 -262.053124 -262.052180 -262.082625 11.003 -709.174276 -713.256222 -716.811688 -665.668450 172 gdb_173 c1nnco1 10.38235 10.244730 5.156540 3.1035 31.41 -0.2889 -0.0178 0.2711 252.7276 0.046502 -262.065493 -262.062070 -262.061126 -262.091582 11.122 -714.796757 -718.869918 -722.425384 -671.289048 173 gdb_174 c1nnno1 10.78306 10.411820 5.297100 2.8915 28.58 -0.3310 -0.0643 0.2667 239.8863 0.033398 -278.075775 -278.072348 -278.071404 -278.101859 10.820 -572.644633 -575.826104 -578.788574 -535.511161 174 gdb_175 c1cnon1 10.52537 9.760610 5.064290 3.2148 32.29 -0.3213 -0.0515 0.2698 256.8034 0.045873 -262.017735 -262.014288 -262.013344 -262.043855 11.319 -684.828182 -688.886283 -692.441749 -641.339926 175 gdb_176 c1nnon1 10.97997 10.240350 5.298630 1.9641 28.86 -0.3379 -0.0815 0.2563 240.0380 0.033459 -278.059333 -278.055942 -278.054997 -278.085400 10.694 -562.327130 -565.531191 -568.493034 -525.182990 176 gdb_177 n1nnon1 11.40290 10.609300 5.495900 0.6581 25.66 -0.3671 -0.1073 0.2598 226.0123 0.020349 -294.081616 -294.078226 -294.077281 -294.107660 10.401 -427.705742 -430.021250 -432.390097 -396.924543 177 gdb_178 CC(=NO)C#C 8.35402 2.389930 1.879810 0.6411 54.16 -0.2383 -0.0315 0.2068 618.9851 0.081951 -285.217962 -285.211126 -285.210182 -285.248449 23.675 -1054.885927 -1060.372866 -1066.299688 -985.262549 178 gdb_179 CC(=NO)CO 5.71908 2.669180 1.861620 1.9975 49.13 -0.2502 0.0066 0.2567 639.6693 0.105605 -323.585680 -323.578268 -323.577324 -323.617025 25.106 -1148.613809 -1155.515780 -1162.628595 -1065.901848 179 gdb_180 CCC(=NO)C 6.78280 2.185390 1.853560 0.6759 56.46 -0.2390 0.0173 0.2562 699.8479 0.129195 -287.662612 -287.654946 -287.654001 -287.694375 26.442 -1333.222564 -1341.742881 -1350.041060 -1237.657964 180 gdb_181 C1CC(=NO)C1 9.18320 2.531550 2.061170 0.8763 53.48 -0.2405 0.0074 0.2479 599.0421 0.107557 -286.438084 -286.431900 -286.430956 -286.468514 21.872 -1192.671843 -1200.345023 -1207.457838 -1109.641735 181 gdb_182 C1C(=NO)CN1 9.72664 2.547480 2.084110 1.2383 49.95 -0.2300 0.0026 0.2326 576.9778 0.096619 -302.472397 -302.466506 -302.465561 -302.501719 20.934 -1065.599388 -1072.567248 -1079.086439 -988.251374 182 gdb_183 C1C(=NO)CO1 10.19354 2.539060 2.086880 1.1556 46.34 -0.2498 -0.0046 0.2452 562.0260 0.084017 -322.351046 -322.345309 -322.344365 -322.380266 19.932 -1001.721482 -1007.897426 -1013.824248 -931.047026 183 gdb_184 C(F)(F)(F)F 5.71326 5.712790 5.712670 0.0003 15.93 -0.4286 0.1935 0.6221 279.3208 0.017147 -437.484875 -437.480956 -437.480011 -437.512059 12.639 -478.904201 -480.888385 -483.257231 -449.651614 184 gdb_185 N=C1NC=CO1 9.03286 3.980560 2.762980 3.2823 44.74 -0.1947 0.0288 0.2235 443.1895 0.074595 -301.367422 -301.362374 -301.361430 -301.395667 18.338 -1000.069251 -1005.788995 -1011.122822 -935.416371 185 gdb_186 N=C1OC=CO1 9.19863 4.126410 2.848570 3.6351 40.77 -0.2262 0.0118 0.2380 424.2581 0.062567 -321.236907 -321.232405 -321.231461 -321.264644 16.380 -930.440852 -935.614664 -940.355494 -872.206762 186 gdb_187 c1c[nH]c(=O)[nH]1 9.01341 3.896370 2.720390 3.6997 43.39 -0.1951 0.0406 0.2357 444.2644 0.075511 -301.405558 -301.400597 -301.399653 -301.433583 18.314 -1023.999934 -1029.774272 -1035.108098 -959.209002 187 gdb_188 c1coc(=O)[nH]1 9.20111 4.035280 2.805070 4.6537 39.72 -0.2215 0.0207 0.2422 425.4583 0.063077 -321.276274 -321.271636 -321.270692 -321.304100 16.761 -955.143999 -960.232470 -964.973300 -896.965757 188 gdb_189 c1coc(=O)o1 9.39188 4.183550 2.894300 4.4195 36.02 -0.2530 0.0027 0.2556 406.9334 0.050756 -341.145624 -341.141349 -341.140405 -341.173218 15.099 -885.430887 -889.858590 -894.006425 -833.844627 189 gdb_190 Cc1ccc[nH]1 8.61149 3.432370 2.492280 1.9162 55.77 -0.1934 0.0496 0.2430 523.1127 0.109918 -249.397368 -249.391707 -249.390763 -249.426270 20.832 -1303.798040 -1311.800034 -1318.912849 -1220.065121 190 gdb_191 Cc1ccco1 8.84271 3.545330 2.571150 0.5222 51.86 -0.2124 0.0239 0.2363 501.9826 0.097415 -269.267574 -269.262222 -269.261277 -269.296200 19.380 -1234.622075 -1241.929417 -1248.448608 -1157.453528 191 gdb_192 Cc1cnco1 9.35773 3.581450 2.632600 2.0636 47.63 -0.2364 0.0066 0.2430 481.0455 0.086244 -285.328258 -285.323118 -285.322174 -285.356714 18.024 -1124.097660 -1130.648854 -1136.575676 -1053.199810 192 gdb_193 Cc1ncco1 9.16324 3.718800 2.689510 1.3368 47.52 -0.2371 0.0082 0.2453 474.9666 0.086046 -285.330157 -285.324950 -285.324006 -285.358812 18.156 -1125.289299 -1131.798450 -1137.725273 -1054.516324 193 gdb_194 c1cc([nH]c1)N 8.80085 3.533270 2.547190 1.5102 51.62 -0.1850 0.0556 0.2406 495.5949 0.099063 -265.441614 -265.436072 -265.435128 -265.470365 20.507 -1182.958631 -1190.146120 -1196.665938 -1105.508333 194 gdb_195 c1cc(oc1)N 9.03471 3.700000 2.633270 1.5774 48.30 -0.1844 0.0397 0.2241 472.7151 0.086472 -285.313612 -285.308395 -285.307451 -285.341898 19.374 -1114.907163 -1121.410039 -1127.336861 -1043.902637 195 gdb_196 c1c(ocn1)N 9.58198 3.738740 2.698460 2.9659 44.30 -0.2049 0.0202 0.2251 451.8468 0.075243 -301.373496 -301.368495 -301.367550 -301.401649 18.000 -1003.880741 -1009.629978 -1014.963177 -939.170130 196 gdb_197 c1coc(n1)N 9.35884 3.912500 2.766250 1.8589 43.86 -0.2088 0.0284 0.2373 444.8744 0.075481 -301.381127 -301.376265 -301.375321 -301.409022 17.958 -1008.669262 -1014.505723 -1019.839549 -943.796754 197 gdb_198 c1cc([nH]c1)O 8.91138 3.629310 2.578980 0.9982 47.38 -0.1814 0.0635 0.2449 474.5019 0.086400 -285.320198 -285.314886 -285.313942 -285.348469 19.901 -1119.039937 -1125.483200 -1131.410022 -1048.025999 198 gdb_199 c1c([nH]cn1)O 9.43187 3.674790 2.644470 2.9380 43.45 -0.2022 0.0448 0.2470 453.0651 0.075256 -301.377995 -301.372972 -301.372028 -301.406090 18.316 -1006.703904 -1012.439336 -1017.773162 -941.956897 199 gdb_200 c1cnc([nH]1)O 9.27499 3.844350 2.717840 2.1800 43.23 -0.2051 0.0505 0.2555 445.8144 0.075677 -301.389192 -301.384370 -301.383426 -301.417032 18.016 -1013.730122 -1019.591683 -1024.925510 -948.823101 200 gdb_201 Cc1cc[nH]c1 8.67353 3.343710 2.449920 1.6978 55.32 -0.1982 0.0533 0.2515 528.9258 0.109903 -249.395323 -249.389640 -249.388696 -249.424242 20.948 -1302.514784 -1310.502973 -1317.615788 -1218.792533 201 gdb_202 Cc1c[nH]cn1 9.00788 3.509630 2.565690 3.3147 51.32 -0.2157 0.0376 0.2533 500.6403 0.098598 -265.457424 -265.451994 -265.451050 -265.486153 19.536 -1192.879549 -1200.137318 -1206.657136 -1115.415445 202 gdb_203 Cc1ccoc1 8.94272 3.370050 2.485330 0.8398 51.11 -0.2183 0.0250 0.2434 512.5694 0.097541 -269.263476 -269.258130 -269.257186 -269.292093 19.399 -1232.050543 -1239.361650 -1245.881469 -1154.876349 203 gdb_204 Cc1cocn1 9.29377 3.532540 2.600860 1.3204 47.12 -0.2395 0.0074 0.2468 485.0096 0.086195 -285.326726 -285.321574 -285.320630 -285.355221 18.123 -1123.136316 -1129.679980 -1135.606802 -1052.262940 204 gdb_205 c1c[nH]cc1N 8.86789 3.460130 2.497660 1.8044 51.67 -0.1741 0.0558 0.2299 500.1351 0.098959 -265.438520 -265.432959 -265.432015 -265.467025 20.983 -1181.017119 -1188.192684 -1194.712503 -1103.412453 205 gdb_206 c1c(nc[nH]1)N 9.23894 3.651850 2.626440 3.0074 47.82 -0.1849 0.0391 0.2241 471.1830 0.087869 -281.504579 -281.499371 -281.498427 -281.532762 19.414 -1073.865564 -1080.373460 -1086.300283 -1002.436215 206 gdb_207 c1cocc1N 9.15078 3.490980 2.535650 1.7218 47.62 -0.1947 0.0290 0.2237 483.7409 0.086736 -285.306999 -285.301863 -285.300919 -285.335180 19.259 -1110.757446 -1117.311150 -1123.237972 -1039.687032 207 gdb_208 c1c(nco1)N 9.54923 3.681530 2.664980 1.6737 43.75 -0.2057 0.0107 0.2164 455.3577 0.075457 -301.373831 -301.368911 -301.367967 -301.401842 17.986 -1004.090956 -1009.891022 -1015.224848 -939.291239 208 gdb_209 c1c[nH]cc1O 8.97547 3.516430 2.526570 1.6811 47.51 -0.1864 0.0500 0.2364 480.4033 0.086407 -285.316421 -285.311084 -285.310140 -285.344731 19.995 -1116.669836 -1123.097410 -1129.024233 -1045.680370 209 gdb_210 c1c(nc[nH]1)O 9.37443 3.726610 2.666570 2.8207 43.71 -0.2006 0.0315 0.2321 450.9127 0.075668 -301.385442 -301.380615 -301.379671 -301.413294 18.065 -1011.376963 -1017.235387 -1022.569214 -946.477472 210 gdb_211 c1c(nco1)O 9.68470 3.754900 2.705820 0.4508 39.79 -0.2242 0.0010 0.2252 435.5044 0.063161 -321.252793 -321.248210 -321.247265 -321.280543 16.639 -940.409460 -945.532444 -950.272647 -882.183528 211 gdb_212 Cn1cccc1 8.71953 3.566890 2.573620 2.0318 55.54 -0.2006 0.0463 0.2469 510.1975 0.110002 -249.387499 -249.381908 -249.380963 -249.416542 20.193 -1297.605153 -1305.651074 -1312.763261 -1213.960714 212 gdb_213 Cn1ccnc1 9.19623 3.614660 2.637990 3.9054 51.11 -0.2216 0.0324 0.2541 488.8221 0.098859 -265.447270 -265.441887 -265.440943 -265.476219 18.783 -1186.507822 -1193.795084 -1200.314903 -1109.181771 213 gdb_214 c1ccccc1 5.71227 5.711750 2.856010 0.0000 57.28 -0.2475 0.0029 0.2503 456.6788 0.100175 -232.164586 -232.160188 -232.159244 -232.192047 17.214 -1306.672031 -1314.578644 -1321.098463 -1229.028460 214 gdb_215 c1ccncc1 6.06065 5.836830 2.973320 2.1103 53.03 -0.2518 -0.0225 0.2293 432.2254 0.088683 -248.211932 -248.207665 -248.206721 -248.239325 16.093 -1187.777901 -1194.877537 -1200.804360 -1116.469033 215 gdb_216 c1cnccn1 6.43370 5.949580 3.091090 0.0000 49.20 -0.2493 -0.0511 0.1982 408.9330 0.076740 -264.255612 -264.251446 -264.250502 -264.282954 15.146 -1066.583322 -1072.857157 -1078.190984 -1001.619826 216 gdb_217 c1cncnc1 6.30165 6.096720 3.098750 2.2031 48.47 -0.2531 -0.0415 0.2116 408.2875 0.076933 -264.261826 -264.257646 -264.256702 -264.289179 15.138 -1070.482663 -1076.747713 -1082.081540 -1005.526069 217 gdb_218 c1ncncn1 6.46740 6.467020 3.233600 0.0001 43.74 -0.2768 -0.0554 0.2214 384.8085 0.065246 -280.314080 -280.309970 -280.309026 -280.341405 14.209 -954.668347 -960.088142 -964.828973 -896.071557 218 gdb_219 CC(C)(C)C#C 4.51049 2.684090 2.683780 0.6082 62.05 -0.2585 0.0629 0.3214 624.7654 0.140054 -234.476516 -234.468849 -234.467905 -234.506959 28.513 -1501.725673 -1511.135171 -1520.026973 -1399.211411 219 gdb_220 CC(C)(C)C#N 4.48834 2.745420 2.745250 3.9525 56.90 -0.3156 0.0438 0.3594 602.0353 0.129886 -250.585843 -250.578524 -250.577580 -250.616127 26.404 -1421.725178 -1430.463869 -1438.762675 -1325.488516 220 gdb_221 CC(C)(C#N)N 4.64233 2.794730 2.748280 2.8519 53.67 -0.2675 0.0349 0.3024 580.9124 0.119019 -266.630629 -266.623452 -266.622508 -266.660779 25.930 -1301.224625 -1309.163242 -1316.869052 -1211.281250 221 gdb_222 CC(C)(C#C)O 4.76694 2.767510 2.711340 1.7721 54.93 -0.2589 0.0425 0.3014 587.1297 0.116168 -270.399081 -270.391629 -270.390685 -270.429359 27.393 -1316.801281 -1324.567960 -1332.273771 -1227.298417 222 gdb_223 CC(C)(C#N)O 4.74650 2.833770 2.774520 4.8465 49.98 -0.2931 0.0216 0.3148 564.6480 0.105718 -286.506282 -286.499096 -286.498152 -286.536500 25.460 -1235.466702 -1242.511118 -1249.623933 -1152.303562 223 gdb_224 CC(C)(C)C=O 4.42313 2.762030 2.722570 2.5692 56.92 -0.2470 -0.0179 0.2291 611.1634 0.139975 -271.656372 -271.648691 -271.647747 -271.687368 27.295 -1477.911079 -1487.311164 -1496.202967 -1375.487805 224 gdb_225 CC(C)(C=O)O 4.61750 2.838290 2.809280 2.8176 49.70 -0.2523 -0.0258 0.2265 570.0556 0.115843 -307.582044 -307.574410 -307.573465 -307.613529 26.432 -1294.936358 -1302.588202 -1310.293385 -1205.934874 225 gdb_226 CC(C)(C)CO 4.38057 2.601110 2.594150 1.3469 59.72 -0.2638 0.0725 0.3363 650.4504 0.163869 -272.841336 -272.833190 -272.832246 -272.872437 29.797 -1593.635034 -1604.520433 -1614.598227 -1477.906687 226 gdb_227 CC(C)(CO)O 4.50357 2.673690 2.670440 0.1987 52.67 -0.2619 0.0727 0.3346 609.3369 0.139933 -308.769557 -308.761514 -308.760570 -308.800675 28.879 -1412.259833 -1421.432132 -1430.323934 -1309.657091 227 gdb_228 CCC(C)(C)C 4.26790 2.475160 2.466340 0.0414 66.63 -0.3031 0.0748 0.3780 704.4105 0.187572 -236.917458 -236.909222 -236.908277 -236.948672 30.906 -1777.735507 -1790.342163 -1801.605322 -1648.963130 228 gdb_229 CCC(C)(C)O 4.53270 2.586440 2.520340 1.3435 59.74 -0.2601 0.0658 0.3259 660.7696 0.163685 -272.847530 -272.839427 -272.838483 -272.878675 29.948 -1597.521825 -1608.434206 -1618.512001 -1481.821088 229 gdb_230 CC(C)(C)OC 4.35981 2.719890 2.716300 1.0896 60.03 -0.2455 0.0790 0.3245 644.1742 0.163225 -272.835594 -272.827416 -272.826471 -272.867062 29.597 -1590.031877 -1600.897196 -1610.974363 -1474.533826 230 gdb_231 CC#CC(=O)C 9.59568 1.744000 1.503290 3.5644 56.61 -0.2532 -0.0449 0.2082 786.3721 0.093473 -269.230258 -269.222736 -269.221792 -269.263526 23.826 -1211.205949 -1217.151597 -1223.671415 -1136.950299 231 gdb_232 CC#CC(=O)N 10.67595 1.758210 1.523990 4.0759 52.60 -0.2502 -0.0160 0.2342 756.8071 0.082966 -285.300440 -285.292874 -285.291930 -285.334226 23.663 -1106.641614 -1111.670472 -1117.597294 -1039.088388 232 gdb_233 CC#CC(C)C 7.46440 1.708770 1.479820 0.1156 65.24 -0.2404 0.0633 0.3036 861.2875 0.140828 -234.486176 -234.478004 -234.477059 -234.519337 27.581 -1507.787410 -1516.880016 -1525.771191 -1406.978717 233 gdb_234 CC#CC(C)O 8.01526 1.713590 1.497410 1.8900 57.94 -0.2492 0.0416 0.2908 819.2949 0.117252 -270.408713 -270.400789 -270.399845 -270.441577 26.384 -1322.845448 -1330.315942 -1338.021753 -1234.965322 234 gdb_235 CC(=O)CC#C 7.67676 2.295750 1.878880 2.2729 51.94 -0.2460 -0.0185 0.2275 636.8813 0.093109 -269.219315 -269.212283 -269.211339 -269.250569 23.951 -1204.339118 -1210.592245 -1217.112064 -1128.819665 235 gdb_236 CC(=O)CC#N 9.67999 2.172170 1.813630 5.6789 47.48 -0.2740 -0.0370 0.2370 640.5669 0.082597 -285.324641 -285.317853 -285.316909 -285.356331 21.969 -1121.827960 -1127.345019 -1133.271841 -1052.959474 236 gdb_237 C#CCC(=O)N 9.41680 2.220290 1.858620 3.7732 48.37 -0.2498 0.0244 0.2742 627.6953 0.082749 -285.287913 -285.280928 -285.279984 -285.319587 23.677 -1098.780809 -1104.174249 -1110.101072 -1029.902284 237 gdb_238 C(C#N)C(=O)N 9.72555 2.254460 1.874100 6.7117 43.68 -0.2741 0.0051 0.2792 603.7082 0.072367 -301.394865 -301.388190 -301.387246 -301.426589 21.668 -1017.289980 -1021.988768 -1027.322594 -954.820204 238 gdb_239 CC(=N)NC=O 7.49331 2.715790 2.017780 0.9105 50.18 -0.2611 -0.0177 0.2434 587.7789 0.096761 -302.588564 -302.582194 -302.581250 -302.618688 21.828 -1138.495226 -1145.162509 -1151.682328 -1061.650474 239 gdb_240 CC(=N)OC=O 9.27563 2.246060 1.834790 4.0954 45.30 -0.2723 -0.0251 0.2472 632.4706 0.083113 -322.460671 -322.454075 -322.453130 -322.491611 21.350 -1070.512156 -1076.149070 -1082.075265 -1000.917016 240 gdb_241 CC(=O)CC=O 7.62965 2.075000 1.801930 2.6833 48.15 -0.2505 -0.0381 0.2124 667.8025 0.093220 -306.397642 -306.390688 -306.389744 -306.429362 22.667 -1179.565063 -1185.866508 -1192.386327 -1104.082005 241 gdb_242 CC(=O)NC=N 8.55761 2.467230 1.938290 5.1423 49.82 -0.2397 -0.0114 0.2283 621.2041 0.095742 -302.579654 -302.572770 -302.571825 -302.610884 22.603 -1132.904121 -1139.248865 -1145.768056 -1056.753394 242 gdb_243 CC(=O)NC=O 8.68161 2.491890 1.959850 5.6602 45.18 -0.2511 -0.0298 0.2213 600.4730 0.083351 -322.479769 -322.473128 -322.472183 -322.510598 21.535 -1082.496323 -1088.104999 -1094.031194 -1012.831529 243 gdb_244 CC(=O)OC=N 9.62372 2.253490 1.846760 0.9137 45.91 -0.2768 -0.0235 0.2533 633.5112 0.083216 -322.464725 -322.458133 -322.457189 -322.495484 21.339 -1073.056078 -1078.695501 -1084.622324 -1003.347358 244 gdb_245 C(=O)NC(=N)N 8.34296 2.734010 2.067510 2.4787 46.25 -0.2336 -0.0146 0.2189 561.2611 0.085930 -318.647923 -318.641827 -318.640883 -318.677490 21.711 -1027.139362 -1033.089402 -1039.016225 -956.322461 245 gdb_246 C(C=O)C(=O)N 8.23674 2.106890 1.825600 3.7344 44.18 -0.2502 -0.0278 0.2223 637.4959 0.083052 -322.469844 -322.463011 -322.462067 -322.501174 22.336 -1076.268296 -1081.756490 -1087.683313 -1006.917884 246 gdb_247 C(=N)NC(=O)N 8.72614 2.550840 1.998040 5.2585 46.05 -0.2443 0.0042 0.2484 586.8385 0.085659 -318.641916 -318.635509 -318.634565 -318.672134 22.001 -1023.369915 -1029.124800 -1035.051623 -952.961523 247 gdb_248 C(=O)NC(=O)N 8.85115 2.583090 2.019920 6.1119 41.58 -0.2548 -0.0128 0.2420 566.0758 0.073232 -338.542975 -338.536767 -338.535823 -338.573022 20.960 -973.554486 -978.545692 -983.879519 -909.776353 248 gdb_249 NC(=O)OC=N 10.30398 2.312320 1.888600 1.9940 42.07 -0.2743 0.0024 0.2767 600.1440 0.072700 -338.531538 -338.524995 -338.524050 -338.562187 21.164 -966.377665 -971.158656 -976.491855 -902.977293 249 gdb_250 CC(C)CC#C 7.28576 2.053100 1.723070 0.6828 62.17 -0.2590 0.0553 0.3143 738.9549 0.140781 -234.476081 -234.468520 -234.467575 -234.506975 27.444 -1501.452707 -1510.928720 -1519.819895 -1399.221451 250 gdb_251 CC(C)CC#N 7.32032 2.085650 1.745160 3.9826 57.19 -0.3161 0.0346 0.3507 713.1432 0.130632 -250.585183 -250.578000 -250.577056 -250.615918 25.297 -1421.311023 -1430.135054 -1438.433861 -1325.357366 251 gdb_252 CC(O)CC#C 7.60425 2.094830 1.754540 1.4348 54.82 -0.2622 0.0545 0.3167 692.7907 0.117241 -270.401061 -270.393730 -270.392786 -270.431817 26.225 -1318.043749 -1325.886356 -1333.592167 -1228.840835 252 gdb_253 CC(O)CC#N 8.13877 2.096860 1.788220 4.9064 50.45 -0.2866 0.0348 0.3214 674.7315 0.106844 -286.508374 -286.501342 -286.500397 -286.539045 24.229 -1236.779451 -1243.920503 -1251.032690 -1153.900572 253 gdb_254 CN(C)CC#N 8.08563 2.190660 1.842580 4.0824 54.43 -0.2371 0.0217 0.2588 671.7683 0.119064 -266.609146 -266.602164 -266.601220 -266.639636 24.109 -1287.743849 -1295.804830 -1303.510641 -1198.013827 254 gdb_255 CC(C)CC=O 7.05919 1.960280 1.676830 2.7416 57.47 -0.2481 -0.0197 0.2284 750.1795 0.140549 -271.653205 -271.645574 -271.644629 -271.685015 26.267 -1475.923758 -1485.355219 -1494.246394 -1374.011277 255 gdb_256 CC(C)NC=O 6.05601 2.213020 1.979970 3.6603 54.80 -0.2484 0.0348 0.2832 684.3066 0.130467 -287.727890 -287.720480 -287.719536 -287.760264 25.451 -1374.185097 -1382.866056 -1391.164863 -1279.003904 256 gdb_257 CC(C)OC=O 7.45140 2.035980 1.736850 4.1216 51.48 -0.2748 0.0115 0.2863 712.2912 0.117552 -307.602080 -307.594822 -307.593878 -307.634011 24.383 -1307.509128 -1315.396916 -1323.102727 -1218.787513 257 gdb_258 CC(O)CC=O 7.69270 1.909980 1.635130 3.3205 50.52 -0.2437 -0.0204 0.2232 730.3237 0.117050 -307.577822 -307.570462 -307.569518 -307.609331 25.112 -1292.287015 -1300.110797 -1307.816607 -1203.300591 258 gdb_259 CN(C)CC=O 8.00355 1.983250 1.714860 2.7328 54.59 -0.2267 -0.0252 0.2016 722.1956 0.129063 -287.681216 -287.673848 -287.672904 -287.712476 25.118 -1344.896742 -1353.604056 -1361.902863 -1249.016504 259 gdb_260 CC(=O)CCO 8.72739 1.818090 1.547620 1.2601 50.08 -0.2458 -0.0111 0.2348 760.7320 0.117054 -307.586014 -307.578343 -307.577399 -307.618405 25.274 -1297.427568 -1305.056195 -1312.762006 -1208.994607 260 gdb_261 CCCC(=O)C 8.36053 1.781700 1.523550 2.5426 57.31 -0.2415 -0.0071 0.2345 817.4605 0.140374 -271.666055 -271.658117 -271.657173 -271.699054 26.570 -1483.987249 -1493.226064 -1502.117867 -1382.820876 261 gdb_262 CCCC(=O)N 8.69227 1.823510 1.566980 3.4104 53.75 -0.2430 0.0359 0.2789 778.0458 0.130316 -287.736841 -287.729087 -287.728143 -287.769373 26.190 -1379.801930 -1388.267026 -1396.565833 -1284.719883 262 gdb_263 CCNC(=O)C 7.47672 2.043700 1.813540 3.4941 54.72 -0.2402 0.0381 0.2783 725.3315 0.130219 -287.734664 -287.726871 -287.725927 -287.767999 25.795 -1378.435843 -1386.876466 -1395.175273 -1283.857686 263 gdb_264 CCNC(=O)N 8.47929 1.997760 1.720700 3.5648 50.96 -0.2427 0.0598 0.3025 719.1944 0.120088 -303.795699 -303.788437 -303.787493 -303.827496 25.169 -1268.131683 -1276.016334 -1283.722144 -1178.965792 264 gdb_265 CCOC(=O)C 8.41550 2.087320 1.726340 1.9371 50.66 -0.2654 0.0196 0.2850 719.0142 0.117704 -307.614861 -307.607387 -307.606443 -307.647075 24.457 -1315.529320 -1323.281567 -1330.987377 -1226.985290 265 gdb_266 CCOC(=O)N 8.98436 2.126970 1.758650 2.4228 46.82 -0.2644 0.0591 0.3235 686.2480 0.107556 -323.678800 -323.671741 -323.670797 -323.710041 24.010 -1207.047447 -1214.170929 -1221.283744 -1124.270225 266 gdb_267 C[NH2+]CC([O-])=O 7.07591 2.307900 2.074730 5.2128 46.17 -0.2494 0.0196 0.2691 624.3195 0.108531 -323.654114 -323.647610 -323.646666 -323.684532 22.427 -1191.556760 -1199.028509 -1206.141324 -1108.263098 267 gdb_268 CC(=O)COC 8.89923 1.947680 1.647770 3.6117 51.17 -0.2449 -0.0102 0.2347 743.2534 0.116412 -307.571921 -307.564235 -307.563291 -307.604498 24.783 -1288.584084 -1296.203298 -1303.909109 -1200.267840 268 gdb_269 COCC(=O)N 9.29932 1.997250 1.691780 4.2922 47.53 -0.2464 0.0274 0.2738 706.1403 0.106360 -323.641347 -323.633930 -323.632986 -323.673408 24.375 -1183.545352 -1190.444186 -1197.557001 -1101.282688 269 gdb_270 C(CO)C(=O)N 9.17009 1.865440 1.581890 2.1536 46.39 -0.2471 0.0327 0.2798 722.9054 0.106736 -323.657279 -323.649644 -323.648700 -323.690210 25.021 -1193.542826 -1200.304863 -1207.417677 -1111.826094 270 gdb_271 [NH3+]CCC([O-])=O 8.91475 1.864140 1.628490 14.8809 54.51 -0.1670 -0.0333 0.1338 714.9069 0.107753 -323.582949 -323.575941 -323.574996 -323.614532 23.572 -1146.900082 -1154.055567 -1161.167754 -1064.337468 271 gdb_272 CC(C)CCO 6.81970 1.722050 1.475220 1.3839 60.25 -0.2613 0.0807 0.3420 850.8528 0.164714 -272.837559 -272.829406 -272.828462 -272.869568 28.734 -1591.264933 -1602.145939 -1612.223733 -1476.106363 272 gdb_273 CC(O)CCO 7.42150 1.747610 1.516790 0.1800 53.18 -0.2583 0.0719 0.3302 802.5075 0.141169 -308.764658 -308.756772 -308.755828 -308.796363 27.553 -1409.185666 -1418.456484 -1427.348287 -1306.951272 273 gdb_274 CCCC(C)C 6.59674 1.694780 1.458460 0.0898 67.45 -0.3042 0.0859 0.3901 906.7075 0.188151 -236.917664 -236.909314 -236.908370 -236.949789 29.991 -1777.864774 -1790.399894 -1801.663680 -1649.664058 274 gdb_275 CCCC(C)O 7.16040 1.718930 1.499150 1.3758 60.39 -0.2613 0.0739 0.3352 858.1408 0.164563 -272.844560 -272.836468 -272.835524 -272.876391 28.823 -1595.658123 -1606.577407 -1616.655202 -1480.387857 275 gdb_276 CCOC(C)C 6.73269 1.928120 1.630860 0.9735 61.19 -0.2458 0.0875 0.3333 814.3456 0.163926 -272.839582 -272.831387 -272.830442 -272.871875 28.558 -1592.534383 -1603.389034 -1613.466201 -1477.554027 276 gdb_277 CC(C)COC 6.99745 1.882830 1.600430 0.9451 61.01 -0.2508 0.0876 0.3384 817.8428 0.164270 -272.832690 -272.824541 -272.823597 -272.864643 28.268 -1588.209591 -1599.093107 -1609.170902 -1473.015882 277 gdb_278 COCC(C)O 6.31223 2.137330 1.915650 2.2037 53.61 -0.2581 0.0777 0.3359 711.2834 0.141325 -308.759135 -308.751467 -308.750523 -308.790567 26.669 -1405.719934 -1415.127549 -1424.019351 -1303.314230 278 gdb_279 CC(=O)C(=O)C 5.28135 3.369300 2.109930 0.0005 47.03 -0.2408 -0.0826 0.1582 581.3370 0.092927 -306.406578 -306.399338 -306.398393 -306.438310 23.569 -1185.172483 -1191.294461 -1197.813652 -1109.696956 279 gdb_280 CC(=O)C(=N)N 5.34084 3.551100 2.164910 1.9354 48.43 -0.2483 -0.0515 0.1968 562.5203 0.095520 -302.580808 -302.574009 -302.573065 -302.611309 23.683 -1133.628266 -1140.026348 -1146.546167 -1057.020085 280 gdb_281 CC(=O)C(=O)N 5.43774 3.547140 2.175170 1.1652 43.45 -0.2416 -0.0632 0.1784 547.5835 0.083247 -322.482659 -322.475927 -322.474982 -322.513285 22.796 -1084.309824 -1089.861396 -1095.787591 -1014.517646 281 gdb_282 NC(=[NH2+])C([O-])=O 5.47512 3.912020 2.281710 8.5052 41.06 -0.2349 -0.0376 0.1973 506.6426 0.073524 -338.530072 -338.524237 -338.523292 -338.559249 20.891 -965.457737 -970.683004 -976.016203 -901.133672 282 gdb_283 C(=O)(C(=O)N)N 5.64251 3.736540 2.247930 0.0024 39.85 -0.2422 -0.0321 0.2100 513.8164 0.073748 -338.559964 -338.553802 -338.552858 -338.589499 21.839 -984.215236 -989.235308 -994.569135 -920.115819 283 gdb_284 CC(C)C(=O)C 4.73706 2.780110 2.250100 2.5905 56.80 -0.2389 -0.0081 0.2308 650.5524 0.140412 -271.665153 -271.657306 -271.656362 -271.697004 27.077 -1483.421236 -1492.717154 -1501.608957 -1381.534482 284 gdb_285 CC(C)C(=O)N 4.90809 2.614860 2.523560 3.4399 53.35 -0.2409 0.0371 0.2780 617.1359 0.130071 -287.737498 -287.729645 -287.728701 -287.770224 26.737 -1380.214203 -1388.617176 -1396.915983 -1285.253894 285 gdb_286 CC([NH3+])C([O-])=O 4.85146 3.446220 2.149570 5.0933 45.76 -0.2510 0.0174 0.2683 578.6969 0.108391 -323.665247 -323.658667 -323.657723 -323.695493 23.344 -1198.542818 -1205.966876 -1213.079691 -1115.141224 286 gdb_287 CC(O)C(C)=O 4.86781 3.194390 2.143280 2.9304 49.94 -0.2630 -0.0258 0.2371 606.3478 0.117268 -307.594137 -307.586914 -307.585970 -307.625022 25.252 -1302.524824 -1310.434575 -1318.140385 -1213.146834 287 gdb_288 CC(O)C(N)=O 5.05033 3.248970 2.236980 4.1096 46.24 -0.2600 0.0186 0.2786 574.3293 0.106920 -323.665987 -323.658861 -323.657917 -323.696840 24.979 -1199.007174 -1206.088613 -1213.201428 -1115.986478 288 gdb_289 CC(=O)N(C)C 4.91512 3.393170 2.086100 3.5335 54.99 -0.2342 0.0354 0.2696 622.3344 0.129864 -287.723848 -287.716142 -287.715198 -287.755519 25.808 -1371.648705 -1380.143922 -1388.442729 -1276.026374 289 gdb_290 CN(C)C(=O)N 5.07057 3.519400 2.144430 3.6689 50.94 -0.2306 0.0604 0.2909 591.7927 0.119711 -303.785832 -303.778493 -303.777549 -303.816841 25.100 -1261.940052 -1269.776384 -1277.482195 -1172.279683 290 gdb_291 CC(C)C(C)C 4.19798 2.865490 1.863590 0.0000 66.87 -0.3016 0.0822 0.3838 747.1084 0.187721 -236.916033 -236.907667 -236.906723 -236.947920 30.606 -1776.841307 -1789.366386 -1800.630173 -1648.491243 291 gdb_292 CC(C)C(C)O 4.47958 2.669660 2.289420 1.4140 59.83 -0.2613 0.0684 0.3297 675.0478 0.164151 -272.843742 -272.835600 -272.834656 -272.875156 29.475 -1595.144821 -1606.032729 -1616.110524 -1479.612884 292 gdb_293 CC(O)C(C)O 4.73128 2.643260 2.420910 0.1664 52.62 -0.2564 0.0643 0.3208 632.2372 0.140737 -308.772292 -308.764288 -308.763343 -308.804403 28.004 -1413.976070 -1423.172842 -1432.064017 -1311.996445 293 gdb_294 CC1(CCC1)C 4.94405 3.069690 2.808610 0.0245 63.32 -0.2837 0.0812 0.3649 603.4335 0.165997 -235.699029 -235.692187 -235.691243 -235.728837 26.214 -1641.011964 -1652.716261 -1662.794056 -1524.728271 294 gdb_295 CC1(CCO1)C 5.10608 3.286950 2.969980 1.6360 56.17 -0.2392 0.0812 0.3205 560.0105 0.141947 -271.626697 -271.619919 -271.618974 -271.656931 24.691 -1459.289750 -1469.256475 -1478.147650 -1356.388314 295 gdb_296 CC1(COC1)C 5.16119 3.142480 2.831760 1.8880 56.09 -0.2425 0.0728 0.3154 569.1031 0.142192 -271.618179 -271.611373 -271.610429 -271.649191 24.362 -1453.944628 -1463.893783 -1472.785586 -1351.531394 296 gdb_297 CC1(CCC1)O 5.17369 3.145050 2.900440 1.3454 56.29 -0.2526 0.0743 0.3269 562.0396 0.142376 -271.627826 -271.621262 -271.620317 -271.657345 25.093 -1459.998207 -1470.099220 -1478.990395 -1356.648103 297 gdb_298 CC1(COC1)O 5.46124 3.214030 2.927610 2.4860 49.20 -0.2460 0.0616 0.3076 527.7516 0.118569 -307.544712 -307.538272 -307.537328 -307.574452 23.305 -1271.510192 -1279.911282 -1287.617093 -1181.413704 298 gdb_299 CC1(C)CC1O 5.09266 2.973940 2.528920 1.2792 56.93 -0.2497 0.0830 0.3327 599.3920 0.141365 -271.621961 -271.614810 -271.613865 -271.652008 26.639 -1456.317867 -1466.050532 -1474.941707 -1353.299087 299 gdb_300 CC1(O)CC1O 5.24096 3.070840 2.602890 1.9707 49.85 -0.2427 0.0794 0.3221 557.5787 0.117602 -307.546144 -307.539271 -307.538327 -307.575926 25.546 -1272.408784 -1280.538164 -1288.243974 -1182.338653 300 gdb_301 CC1CC1(C)C 4.93979 2.826880 2.432350 0.0963 64.09 -0.2558 0.0887 0.3445 649.5784 0.164890 -235.698987 -235.691505 -235.690560 -235.729399 27.904 -1640.985608 -1652.288300 -1662.365467 -1525.080931 301 gdb_302 CC1CC1(C)O 5.09412 2.910730 2.502040 1.2745 56.95 -0.2458 0.0798 0.3256 607.2163 0.141106 -271.623957 -271.616756 -271.615812 -271.654105 26.806 -1457.570375 -1467.271664 -1476.163467 -1354.614973 302 gdb_303 CC1OC1(C)C 5.42634 2.903600 2.438560 1.7972 56.95 -0.2545 0.0923 0.3468 616.1558 0.140619 -271.630416 -271.623061 -271.622116 -271.660915 26.504 -1461.623456 -1471.228108 -1480.119283 -1358.888310 303 gdb_304 CC1(CN1C)C 5.05749 3.026860 2.585420 1.1514 60.96 -0.2190 0.0873 0.3063 612.8334 0.153033 -251.732828 -251.725481 -251.724536 -251.763141 26.999 -1513.616969 -1524.115195 -1533.599366 -1404.027542 304 gdb_305 CC1CC(=N)O1 9.20563 2.658680 2.334190 2.8604 51.41 -0.2598 0.0305 0.2903 567.9978 0.108342 -286.498235 -286.492393 -286.491449 -286.527464 21.198 -1230.417137 -1238.304925 -1245.417740 -1146.633391 305 gdb_306 CC1CC(=O)C1 9.35988 2.401740 2.082570 2.8997 53.83 -0.2394 -0.0163 0.2231 615.4797 0.118664 -270.446915 -270.440714 -270.439770 -270.476747 22.568 -1346.817547 -1355.369239 -1363.075050 -1257.034814 306 gdb_307 CC1CC(=O)N1 9.37628 2.543370 2.246980 3.8550 50.75 -0.2465 0.0387 0.2852 578.1159 0.108284 -286.519735 -286.513686 -286.512742 -286.549288 21.755 -1243.908581 -1251.666474 -1258.779289 -1160.328147 307 gdb_308 CC1CC(=O)O1 9.32445 2.681040 2.361850 4.1600 46.42 -0.2737 0.0124 0.2861 549.3072 0.096346 -306.403144 -306.397481 -306.396537 -306.432231 20.176 -1183.017617 -1190.129177 -1196.648995 -1105.882329 308 gdb_309 CN1CC(=O)C1 10.23307 2.527880 2.170360 2.5981 51.10 -0.2304 -0.0233 0.2071 581.4874 0.107085 -286.476486 -286.470495 -286.469551 -286.505845 21.382 -1216.769444 -1224.563733 -1231.676548 -1133.067273 309 gdb_310 C1C(CC1=O)O 9.88123 2.466680 2.127990 3.0457 46.78 -0.2420 -0.0206 0.2214 568.1088 0.095023 -306.369631 -306.363717 -306.362773 -306.399081 21.395 -1161.987908 -1168.941963 -1175.461781 -1085.080405 310 gdb_311 CC1CC(C)C1 7.87940 2.194530 2.004830 0.1412 64.11 -0.2832 0.0906 0.3739 708.7554 0.166237 -235.700285 -235.693375 -235.692430 -235.730474 25.930 -1641.800115 -1653.461742 -1663.538909 -1525.755503 311 gdb_312 CC1CC(C)O1 7.09839 2.517600 2.361310 1.5588 56.92 -0.2399 0.0942 0.3341 627.2141 0.142420 -271.628346 -271.621668 -271.620724 -271.658548 24.277 -1460.324512 -1470.353988 -1479.245791 -1357.402996 312 gdb_313 CC1CC(O)C1 8.21533 2.250230 2.047330 1.3980 56.88 -0.2530 0.0788 0.3318 659.7290 0.142766 -271.624640 -271.618000 -271.617056 -271.654580 24.723 -1457.998964 -1468.052285 -1476.944088 -1354.913040 313 gdb_314 CN1CC(C1)O 8.45455 2.486610 2.273520 1.5574 53.90 -0.2196 0.0838 0.3034 603.8647 0.131404 -287.657053 -287.650703 -287.649759 -287.686678 23.314 -1329.734242 -1339.080361 -1347.379167 -1232.828027 314 gdb_315 OC1CC(O)C1 8.74308 2.252860 2.047820 1.3233 49.09 -0.2525 0.0691 0.3216 617.3904 0.119358 -307.548619 -307.542315 -307.541371 -307.578204 23.500 -1273.961869 -1282.448301 -1290.154111 -1183.768118 315 gdb_316 CC12CC(C1)C2 5.99752 3.399060 3.398610 0.2077 61.09 -0.2934 0.0984 0.3917 520.6157 0.144312 -234.455424 -234.449921 -234.448977 -234.483864 21.869 -1488.490254 -1499.257680 -1508.149483 -1384.719090 316 gdb_317 CC12CC(C1)O2 6.22463 3.603610 3.553600 1.8191 53.68 -0.2307 0.1012 0.3319 482.6135 0.119521 -270.370102 -270.364657 -270.363713 -270.398537 21.010 -1298.616698 -1307.642787 -1315.348598 -1207.957335 317 gdb_318 CC12CN(C1)C2 6.36553 3.409580 3.409490 1.9709 57.23 -0.2257 0.0834 0.3091 503.8125 0.132764 -250.478855 -250.473446 -250.472502 -250.507275 21.040 -1354.589246 -1364.526478 -1372.825285 -1257.182906 318 gdb_319 OC12CC(C1)C2 6.11821 3.563080 3.551000 1.3290 53.49 -0.2587 0.0809 0.3397 476.4978 0.120826 -270.382725 -270.377533 -270.376589 -270.410876 20.670 -1306.537744 -1315.722593 -1323.428404 -1215.700169 319 gdb_320 OC12CN(C1)C2 6.47877 3.579610 3.568400 1.7613 50.04 -0.2445 0.0682 0.3126 459.4671 0.109323 -286.408473 -286.403385 -286.402441 -286.436586 19.785 -1174.090674 -1182.451604 -1189.564419 -1089.606628 320 gdb_321 C#CC(=O)C#C 6.57168 2.879440 2.002170 3.1111 50.23 -0.2800 -0.0898 0.1902 559.9421 0.046910 -266.763445 -266.757444 -266.756500 -266.792861 20.497 -918.961830 -922.307708 -926.455543 -869.030939 321 gdb_322 C#CC(=O)C#N 6.60238 2.924180 2.026600 3.7814 44.90 -0.3156 -0.1210 0.1947 539.3608 0.036304 -282.861121 -282.855418 -282.854474 -282.890406 18.651 -831.650228 -834.293923 -837.848762 -788.014507 322 gdb_323 C(#N)C(=O)C#N 6.73683 2.936170 2.044920 0.6341 39.71 -0.3538 -0.1562 0.1977 520.8737 0.025540 -298.952950 -298.947520 -298.946576 -298.982096 16.955 -740.669580 -742.595406 -745.557248 -703.324010 323 gdb_324 C#CC(=O)C=O 8.66117 2.476380 1.925770 4.3138 43.98 -0.2672 -0.1181 0.1491 570.4143 0.046458 -303.934323 -303.928202 -303.927258 -303.964386 19.716 -889.513460 -892.783410 -896.931244 -839.732544 324 gdb_325 C(=O)C(=O)C#N 8.71899 2.492940 1.938640 1.4415 38.68 -0.2978 -0.1503 0.1475 551.5682 0.035739 -320.029854 -320.024005 -320.023061 -320.059734 18.042 -800.855851 -803.407303 -806.962141 -757.337475 325 gdb_326 C(=O)C(=O)C=O 10.85937 2.224690 1.846430 3.4458 37.46 -0.2606 -0.1455 0.1151 583.5476 0.045968 -341.097446 -341.091177 -341.090233 -341.128555 18.951 -855.198758 -858.375209 -862.523043 -805.818192 326 gdb_327 CC(C#C)C#C 5.48874 2.758810 1.956890 0.6022 56.95 -0.2622 0.0340 0.2962 627.8377 0.093567 -232.025930 -232.019028 -232.018084 -232.056008 24.829 -1219.664143 -1225.999474 -1232.519292 -1143.662763 327 gdb_328 CC(C#C)C#N 5.52804 2.808210 1.984410 3.7481 51.99 -0.2879 0.0116 0.2995 605.1461 0.083296 -248.132701 -248.126157 -248.125213 -248.162616 22.726 -1138.059735 -1143.730534 -1149.657356 -1068.333445 328 gdb_329 CC(C#N)C#N 5.61395 2.837650 2.007230 4.1272 47.23 -0.3433 -0.0129 0.3304 583.9904 0.072887 -264.235803 -264.229597 -264.228653 -264.265543 20.750 -1054.152997 -1059.146713 -1064.480540 -990.694266 329 gdb_330 NC(C#C)C#N 5.66010 2.845290 2.011690 2.5088 48.67 -0.2798 -0.0030 0.2768 583.2106 0.072434 -264.171923 -264.165508 -264.164564 -264.201717 22.216 -1014.067722 -1018.930289 -1024.264115 -950.642877 330 gdb_331 C(#N)C(C#N)N 5.74651 2.872920 2.032640 3.6178 43.93 -0.3037 -0.0279 0.2758 562.9596 0.061962 -280.273691 -280.267611 -280.266667 -280.303301 20.295 -929.323886 -933.507489 -938.248319 -872.160954 331 gdb_332 C#CC(C#C)O 5.71265 2.818700 2.003220 1.3299 49.83 -0.2708 0.0039 0.2747 588.5174 0.070081 -267.944278 -267.937674 -267.936730 -267.974140 23.408 -1032.093545 -1036.838141 -1042.171967 -969.071561 332 gdb_333 OC(C#C)C#N 5.76830 2.866300 2.031080 3.2630 45.03 -0.3019 -0.0199 0.2821 566.4572 0.059690 -284.048718 -284.042467 -284.041523 -284.078408 21.363 -949.026414 -953.103340 -957.844170 -892.273872 333 gdb_334 C(#N)C(C#N)O 5.87397 2.891140 2.053050 2.3093 40.41 -0.3463 -0.0464 0.3000 546.2842 0.049170 -300.148891 -300.142982 -300.142038 -300.178386 19.442 -863.281702 -866.684055 -870.831890 -812.784170 334 gdb_335 CC(C=O)C#C 5.76079 2.567610 1.907770 2.3065 52.76 -0.2536 -0.0324 0.2213 632.3767 0.093434 -269.207716 -269.200740 -269.199796 -269.238596 23.743 -1197.060641 -1203.348909 -1209.868727 -1121.306500 335 gdb_336 CC(C=O)C#N 6.06166 2.541780 1.919910 2.7273 47.71 -0.2801 -0.0545 0.2256 611.9888 0.083083 -285.313284 -285.306637 -285.305693 -285.344071 21.730 -1114.701340 -1120.306878 -1126.233700 -1045.266214 336 gdb_337 OC(C=O)C#C 6.90658 2.633270 2.095930 2.1664 45.31 -0.2709 -0.0493 0.2216 567.4229 0.070272 -305.130184 -305.123844 -305.122900 -305.160099 21.821 -1012.075381 -1016.985011 -1022.318838 -948.830631 337 gdb_338 OC(C=O)C#N 7.04619 2.652580 2.113110 2.9799 40.49 -0.3073 -0.0733 0.2340 547.2998 0.059833 -321.233569 -321.227582 -321.226638 -321.263248 19.861 -928.346227 -932.588188 -937.329019 -871.330759 338 gdb_339 CC(C=O)C=O 5.40263 2.498030 1.882840 3.0426 48.36 -0.2559 -0.0573 0.1986 637.0667 0.093292 -306.383308 -306.376314 -306.375370 -306.414827 22.644 -1170.570349 -1176.846694 -1183.366512 -1094.961162 339 gdb_340 CN(C=N)C=O 9.01877 2.423380 1.933170 2.4166 51.06 -0.2595 -0.0171 0.2424 607.0428 0.096802 -302.579718 -302.573326 -302.572382 -302.609690 21.581 -1132.944282 -1139.597760 -1146.117578 -1056.004148 340 gdb_341 CN(C=O)C=O 9.04216 2.437020 1.943000 0.6161 45.80 -0.2725 -0.0352 0.2374 588.7943 0.084124 -322.477268 -322.470851 -322.469907 -322.507813 20.743 -1080.926923 -1086.676161 -1092.602983 -1011.083916 341 gdb_342 C(=O)C(C=O)O 7.13566 2.541070 2.181910 3.3417 41.69 -0.2649 -0.0663 0.1986 555.1885 0.070094 -342.307696 -342.301481 -342.300537 -342.337780 20.624 -986.789905 -991.777347 -997.111173 -923.395181 342 gdb_343 CN=C(C#N)N 8.69706 2.399670 1.904930 5.1006 50.92 -0.2622 -0.0399 0.2223 616.0271 0.084203 -281.480993 -281.474271 -281.473326 -281.511080 22.896 -1059.065137 -1064.622984 -1070.549179 -988.830565 343 gdb_344 CN=C(C=O)N 9.49914 2.312090 1.883080 2.7489 50.95 -0.2476 -0.0605 0.1870 629.4902 0.095327 -302.564379 -302.557593 -302.556649 -302.594563 23.292 -1123.318921 -1129.725160 -1136.244979 -1046.511820 344 gdb_345 CCC(=O)C#C 8.71587 2.211870 1.803060 2.7330 53.26 -0.2640 -0.0552 0.2087 663.4092 0.093670 -269.216969 -269.210012 -269.209068 -269.247773 23.625 -1202.866982 -1209.167172 -1215.686991 -1127.065150 345 gdb_346 CCC(=O)C#N 8.70299 2.230630 1.814990 3.5163 48.11 -0.2976 -0.0854 0.2122 643.1284 0.083070 -285.317454 -285.310810 -285.309865 -285.348030 21.820 -1117.318053 -1122.925473 -1128.851668 -1047.750522 346 gdb_347 CNC(=N)C#N 8.75975 2.371300 1.888950 3.0753 50.21 -0.2527 -0.0407 0.2121 618.7695 0.084889 -281.484877 -281.478065 -281.477121 -281.515408 22.345 -1061.502382 -1067.003753 -1072.930576 -991.546424 347 gdb_348 CNC(=O)C#C 8.88595 2.348920 1.879910 3.6839 51.00 -0.2591 -0.0243 0.2349 627.8913 0.083300 -285.282532 -285.275639 -285.274695 -285.313335 22.928 -1095.404183 -1100.855354 -1106.782176 -1025.979098 348 gdb_349 COC(=O)C#C 9.60396 2.433660 1.965690 1.7556 46.66 -0.2806 -0.0424 0.2382 595.6777 0.071026 -305.155985 -305.149492 -305.148548 -305.186165 21.393 -1028.265740 -1033.079362 -1038.413188 -965.187281 349 gdb_350 COC(=O)C#N 9.53061 2.465180 1.983160 4.0593 41.61 -0.3197 -0.0717 0.2480 575.2916 0.060480 -321.254976 -321.248781 -321.247837 -321.285034 19.572 -941.779312 -945.890751 -950.631582 -885.001671 350 gdb_351 C#CC(=O)CO 8.88065 2.276160 1.832450 4.1336 46.43 -0.2661 -0.0573 0.2088 617.4214 0.070046 -305.130313 -305.123605 -305.122661 -305.160728 22.333 -1012.156329 -1016.835036 -1022.168863 -949.225334 351 gdb_352 C(C(=O)C#N)O 8.85788 2.301240 1.847680 4.1197 41.54 -0.3004 -0.0881 0.2122 596.5667 0.059291 -321.230055 -321.223616 -321.222672 -321.260329 20.617 -926.141161 -930.099487 -934.840318 -869.499061 352 gdb_353 CCC(=O)C=O 6.71474 2.473730 1.848380 1.0401 47.28 -0.2515 -0.0944 0.1571 641.1289 0.093575 -306.392828 -306.385878 -306.384934 -306.424157 22.634 -1176.544234 -1182.848190 -1189.368008 -1100.815821 353 gdb_354 CNC(=N)C=O 9.85085 2.215860 1.831110 3.7361 49.61 -0.2388 -0.0681 0.1707 643.2539 0.095538 -302.558547 -302.551612 -302.550668 -302.589229 22.920 -1119.659289 -1125.972029 -1132.491848 -1043.164687 354 gdb_355 CNC(=O)C=O 10.01370 2.209590 1.831120 5.2806 45.79 -0.2505 -0.0726 0.1780 633.9378 0.083118 -322.454079 -322.447243 -322.446299 -322.485128 21.909 -1066.375617 -1071.861928 -1077.788751 -996.848875 355 gdb_356 COC(=O)C=O 10.36953 2.311780 1.913140 3.7746 40.92 -0.2683 -0.0862 0.1821 600.9282 0.070937 -342.329232 -342.322736 -342.321792 -342.359811 20.460 -1000.303939 -1005.115051 -1010.448877 -937.219832 356 gdb_357 C(C(=O)C=O)O 10.18019 2.117120 1.771900 5.1353 41.26 -0.2516 -0.0953 0.1563 627.7041 0.069653 -342.297848 -342.291172 -342.290228 -342.328622 21.411 -980.610197 -985.308357 -990.642183 -917.648454 357 gdb_358 CCC(=O)CC 8.93073 1.941830 1.659710 2.5012 57.00 -0.2412 -0.0057 0.2356 770.4633 0.140552 -271.666841 -271.658902 -271.657958 -271.699649 26.577 -1484.480471 -1493.718659 -1502.610461 -1383.194243 358 gdb_359 CCC(=O)CO 9.27952 1.970630 1.679490 3.8400 50.24 -0.2429 -0.0073 0.2356 723.3895 0.116949 -307.580090 -307.572434 -307.571489 -307.612431 25.279 -1293.710205 -1301.348244 -1309.053427 -1205.245869 359 gdb_360 CCC(=O)NC 8.85645 2.054310 1.760940 3.4247 54.61 -0.2422 0.0378 0.2800 725.6801 0.130452 -287.732329 -287.724552 -287.723608 -287.764875 25.744 -1376.970609 -1385.421273 -1393.720079 -1281.897348 360 gdb_361 CCC(=O)OC 9.53439 2.139510 1.805860 1.6323 50.20 -0.2680 0.0192 0.2871 694.4729 0.118017 -307.610450 -307.602997 -307.602053 -307.642398 24.367 -1312.761378 -1320.526802 -1328.232613 -1224.050431 361 gdb_362 CNC(=O)CO 9.16916 2.082470 1.780860 4.3706 47.75 -0.2433 0.0274 0.2707 681.2313 0.106577 -323.644468 -323.636751 -323.635807 -323.677120 24.645 -1185.503808 -1192.214389 -1199.327204 -1103.612001 362 gdb_363 CNC(=O)NC 9.81743 2.154610 1.811960 3.5856 51.35 -0.2383 0.0670 0.3052 689.1369 0.119461 -303.787203 -303.779425 -303.778481 -303.819322 25.314 -1262.800367 -1270.361223 -1278.067033 -1173.836533 363 gdb_364 CNC(=O)OC 10.02980 2.247660 1.879690 2.2967 47.42 -0.2496 0.0662 0.3158 657.9646 0.107261 -323.669200 -323.661699 -323.660754 -323.701214 23.827 -1201.023361 -1207.869484 -1214.981671 -1118.731203 364 gdb_365 COC(=O)CN 9.70719 2.147040 1.814060 1.6419 46.49 -0.2466 0.0150 0.2616 669.5959 0.107439 -323.652284 -323.644911 -323.643967 -323.684119 23.834 -1190.408418 -1197.334863 -1204.447677 -1108.003936 365 gdb_366 COC(=O)CO 10.04823 2.205360 1.850330 2.8141 43.25 -0.2705 0.0032 0.2737 640.0833 0.094874 -343.531666 -343.524693 -343.523749 -343.562703 22.716 -1126.990476 -1133.279371 -1139.799190 -1050.822806 366 gdb_367 C(C(=O)CO)O 9.64235 1.999290 1.698780 5.1141 43.53 -0.2447 -0.0100 0.2348 677.0140 0.093310 -343.492484 -343.485107 -343.484162 -343.524104 24.017 -1102.403419 -1108.438800 -1114.957991 -1026.601586 367 gdb_368 CC(=NC)OC 5.62304 2.789950 1.932080 0.8775 55.68 -0.2427 0.0334 0.2761 667.2341 0.129176 -287.697316 -287.689416 -287.688472 -287.729866 25.912 -1354.999636 -1363.373117 -1371.671923 -1259.928885 368 gdb_369 CC(CO)C#C 6.77272 2.230730 1.784560 1.3163 55.08 -0.2613 0.0553 0.3166 682.8459 0.117465 -270.396100 -270.388643 -270.387698 -270.426967 26.225 -1314.930677 -1322.694218 -1330.399401 -1225.797416 369 gdb_370 CC(CO)C#N 6.78215 2.266250 1.807070 3.7371 50.15 -0.2896 0.0350 0.3246 658.6943 0.107232 -286.504534 -286.497432 -286.496488 -286.535239 24.138 -1234.369816 -1241.466943 -1248.579758 -1151.512273 370 gdb_371 CCC(C)C#C 6.42080 2.169290 1.736420 0.7089 62.36 -0.2575 0.0581 0.3157 736.4751 0.140950 -234.474088 -234.466434 -234.465490 -234.505226 27.469 -1500.202082 -1509.619737 -1518.511539 -1398.123937 371 gdb_372 CCC(C)C#N 6.42417 2.201620 1.756590 4.0632 57.23 -0.3144 0.0383 0.3527 712.3282 0.130797 -250.583259 -250.575974 -250.575030 -250.614218 25.346 -1420.103695 -1428.863721 -1437.162527 -1324.290601 372 gdb_373 CCC(N)C#N 6.84522 2.200340 1.782540 2.8538 54.01 -0.2695 0.0286 0.2980 689.9612 0.119956 -266.626759 -266.619585 -266.618641 -266.657544 24.891 -1298.796165 -1306.736664 -1314.442475 -1209.251259 373 gdb_374 CCC(O)C#C 7.14633 2.188850 1.787230 1.3296 55.33 -0.2649 0.0332 0.2982 693.4546 0.117373 -270.397474 -270.390091 -270.389147 -270.428268 26.198 -1315.792874 -1323.602851 -1331.308662 -1226.613805 374 gdb_375 CCC(O)C#N 7.13610 2.217260 1.804680 3.3465 50.37 -0.3028 0.0117 0.3145 670.8765 0.107081 -286.504040 -286.497024 -286.496080 -286.534653 24.136 -1234.059827 -1241.210919 -1248.323734 -1151.144553 375 gdb_376 CNC(C)C#N 6.53292 2.306310 1.825420 4.4075 54.08 -0.2424 0.0288 0.2711 680.4479 0.119301 -266.615452 -266.608241 -266.607297 -266.646318 24.789 -1291.700921 -1299.618202 -1307.324013 -1202.206843 376 gdb_377 COC(C)C#C 6.54157 2.382450 1.866010 1.4100 55.84 -0.2538 0.0395 0.2933 675.6208 0.116766 -270.384180 -270.376713 -270.375769 -270.415376 25.831 -1307.450770 -1315.208036 -1322.913846 -1218.523959 377 gdb_378 COC(C)C#N 4.37070 3.320590 2.024360 3.2128 50.59 -0.2865 0.0177 0.3042 619.0012 0.106659 -286.495035 -286.487984 -286.487040 -286.525708 23.771 -1228.409108 -1235.538238 -1242.651053 -1145.531485 378 gdb_379 NC(CO)C#N 7.18808 2.287210 1.837580 4.5745 46.66 -0.2619 0.0215 0.2834 634.7561 0.096396 -302.545112 -302.538187 -302.537242 -302.575574 23.603 -1111.228705 -1117.547721 -1124.066912 -1034.596051 379 gdb_380 NCC(N)C#N 7.05534 2.248820 1.817980 4.8739 50.26 -0.2534 0.0266 0.2800 658.1766 0.109366 -282.667163 -282.660209 -282.659265 -282.697592 24.235 -1175.545868 -1182.735238 -1189.848053 -1092.154942 380 gdb_381 NCC(O)C#N 7.38490 2.263470 1.836080 3.5369 46.88 -0.2549 0.0078 0.2627 640.0746 0.096532 -302.545562 -302.538783 -302.537839 -302.575827 23.453 -1111.511084 -1117.921716 -1124.441535 -1034.754811 381 gdb_382 OCC(O)C#C 7.64075 2.250590 1.839820 2.1731 48.25 -0.2624 0.0188 0.2813 638.4935 0.094585 -306.320806 -306.313986 -306.313042 -306.351017 24.263 -1131.349781 -1137.735313 -1144.255131 -1054.919813 382 gdb_383 OCC(O)C#N 7.60375 2.276430 1.853660 2.1065 43.50 -0.2878 -0.0038 0.2839 617.6379 0.084113 -322.425235 -322.418738 -322.417794 -322.455292 22.348 -1048.275747 -1053.974784 -1059.901607 -978.126516 383 gdb_384 CC(CO)C=O 5.49762 2.514510 1.864010 1.4722 50.03 -0.2523 -0.0219 0.2304 656.2470 0.117353 -307.574899 -307.567493 -307.566549 -307.606203 24.974 -1290.452806 -1298.247723 -1305.953533 -1201.337743 384 gdb_385 CCC(C)C=O 5.92856 2.126950 1.723590 2.7619 57.50 -0.2451 -0.0181 0.2270 739.4896 0.140783 -271.651913 -271.644175 -271.643231 -271.683985 26.342 -1475.113017 -1484.477334 -1493.369136 -1373.364942 385 gdb_386 CCC(O)C=O 8.00702 2.150350 1.831740 2.2160 50.71 -0.2736 -0.0372 0.2365 676.7821 0.117766 -307.581989 -307.574957 -307.574013 -307.612724 24.411 -1294.901845 -1302.931450 -1310.637260 -1205.429729 386 gdb_387 CCN(C)C=O 6.74283 2.268030 1.908390 3.8246 55.18 -0.2407 0.0328 0.2735 680.8869 0.130695 -287.720383 -287.713033 -287.712089 -287.751750 24.851 -1369.474387 -1378.192997 -1386.491803 -1273.661292 387 gdb_388 COC(C)C=O 7.46103 2.223650 1.820040 2.7851 50.45 -0.2545 -0.0276 0.2269 676.5067 0.116572 -307.566593 -307.559107 -307.558163 -307.598185 24.765 -1285.240716 -1292.985432 -1300.691243 -1196.306375 388 gdb_389 OCC(O)C=O 8.22625 2.237370 1.904880 1.2875 43.58 -0.2662 -0.0476 0.2186 618.5337 0.094809 -343.503600 -343.497024 -343.496080 -343.533909 22.686 -1109.378809 -1115.916825 -1122.436643 -1032.754312 389 gdb_390 CC(CO)CO 7.14090 1.933670 1.655470 2.6348 53.08 -0.2607 0.0735 0.3342 743.5937 0.141197 -308.759090 -308.751086 -308.750141 -308.790858 27.566 -1405.691696 -1414.888468 -1423.779643 -1303.496835 390 gdb_391 CCC(C)CC 6.53322 1.837340 1.580680 0.0670 67.19 -0.3030 0.0843 0.3874 855.4760 0.188227 -236.916125 -236.907738 -236.906794 -236.948351 30.015 -1776.899038 -1789.410939 -1800.674726 -1648.761700 391 gdb_392 CCC(C)CO 6.83866 1.886410 1.618610 1.3482 60.09 -0.2625 0.0783 0.3408 798.4108 0.164837 -272.838189 -272.830053 -272.829108 -272.870013 28.743 -1591.660263 -1602.551937 -1612.629104 -1476.385605 392 gdb_393 CCC(C)OC 4.54162 2.619060 1.818970 1.0377 60.60 -0.2480 0.0861 0.3341 743.1891 0.164188 -272.834623 -272.826448 -272.825504 -272.866669 28.450 -1589.422566 -1600.289767 -1610.367562 -1474.287215 393 gdb_394 CCC(CC)O 7.30037 1.882580 1.639850 1.4336 60.24 -0.2621 0.0721 0.3342 805.7386 0.164626 -272.844804 -272.836705 -272.835761 -272.876509 28.828 -1595.811235 -1606.726127 -1616.803921 -1480.461903 394 gdb_395 CCC(O)CO 7.70308 1.934990 1.674350 2.3512 52.93 -0.2560 0.0618 0.3178 748.8236 0.141924 -308.768073 -308.760556 -308.759611 -308.799183 26.859 -1411.328609 -1420.830978 -1429.722153 -1308.720848 395 gdb_396 COC(C)CO 5.34544 2.493500 2.048250 2.2435 53.28 -0.2545 0.0790 0.3335 670.6307 0.141335 -308.757315 -308.749590 -308.748646 -308.788936 26.699 -1404.577868 -1413.949714 -1422.841517 -1302.290763 396 gdb_397 C(C(CO)O)O 8.07928 1.981900 1.706640 1.7715 45.75 -0.2606 0.0490 0.3096 694.4975 0.118969 -344.689237 -344.682195 -344.681251 -344.719856 25.116 -1225.525077 -1233.547780 -1241.253590 -1135.724147 397 gdb_398 CC1(CC1)C#C 5.65815 3.064010 2.393810 0.7654 59.61 -0.2400 0.0571 0.2972 582.3195 0.118255 -233.255259 -233.248700 -233.247756 -233.284774 24.638 -1363.227534 -1371.555206 -1379.261017 -1273.501905 398 gdb_399 CC1(CC1)C#N 5.61860 3.152510 2.439430 4.1425 54.31 -0.2853 0.0370 0.3224 559.2985 0.108158 -249.363808 -249.357626 -249.356681 -249.393152 22.416 -1282.738838 -1290.413900 -1297.526087 -1199.283278 399 gdb_400 CC1(CN1)C#C 5.91800 3.083450 2.409850 1.9146 56.00 -0.2444 0.0441 0.2885 564.5299 0.106988 -249.293044 -249.286674 -249.285729 -249.322437 23.611 -1238.333791 -1245.890882 -1253.003069 -1154.908979 400 gdb_401 CC1(CN1)C#N 5.87456 3.172770 2.455960 4.9191 50.81 -0.2743 0.0226 0.2969 541.8201 0.096715 -265.399968 -265.393944 -265.393000 -265.429201 21.524 -1156.825392 -1163.710420 -1170.230239 -1079.677553 401 gdb_402 CC1(CO1)C#C 6.03973 3.142060 2.431990 1.7508 52.23 -0.2616 0.0263 0.2879 548.2216 0.094019 -269.176124 -269.169791 -269.168847 -269.205558 22.957 -1177.236377 -1183.928133 -1190.447951 -1100.574857 402 gdb_403 CC1(CO1)C#N 5.99149 3.234760 2.479020 3.8379 47.20 -0.3007 0.0031 0.3038 525.8180 0.083704 -285.281032 -285.275044 -285.274100 -285.310299 20.903 -1094.462920 -1100.481986 -1106.408809 -1024.073980 403 gdb_404 C1CC1(C#N)N 5.89466 3.147750 2.480090 3.0748 51.03 -0.2722 0.0290 0.3012 537.6808 0.097330 -265.408147 -265.402167 -265.401223 -265.437265 21.894 -1161.957788 -1168.870427 -1175.390245 -1084.737785 404 gdb_405 C#CC1(CC1)O 6.13748 3.070040 2.457580 1.2031 52.54 -0.2424 0.0350 0.2774 544.2268 0.094491 -269.176442 -269.170213 -269.169268 -269.205661 23.372 -1177.435925 -1184.192942 -1190.712133 -1100.639491 405 gdb_406 C1CC1(C#N)O 6.09849 3.154690 2.505900 3.5524 47.42 -0.2828 0.0136 0.2964 521.6025 0.084237 -285.282853 -285.276998 -285.276054 -285.311886 21.226 -1095.605614 -1101.708139 -1107.634961 -1025.069837 406 gdb_407 CC1(CC1)C=O 5.91437 3.005380 2.396500 2.9392 54.61 -0.2482 -0.0141 0.2341 572.0979 0.118497 -270.439135 -270.432679 -270.431735 -270.468877 23.265 -1341.935527 -1350.327204 -1358.033015 -1252.096318 407 gdb_408 CC1(CN1)C=O 6.11932 3.041370 2.415820 3.0447 50.74 -0.2483 -0.0234 0.2249 553.6489 0.107129 -286.477365 -286.471021 -286.470076 -286.507087 22.432 -1217.321024 -1224.893803 -1232.005990 -1133.846640 408 gdb_409 CC1(CO1)C=O 6.21253 3.095900 2.432020 2.2978 47.26 -0.2592 -0.0374 0.2218 538.1677 0.094183 -306.358581 -306.352296 -306.351351 -306.388334 21.750 -1155.053934 -1161.775183 -1168.294374 -1078.336566 409 gdb_410 C1CC1(C=O)O 6.69130 3.035980 2.501330 2.3750 48.35 -0.2519 -0.0315 0.2204 528.8623 0.094927 -306.364186 -306.358187 -306.357242 -306.393465 21.796 -1158.571122 -1165.471838 -1171.991029 -1081.556315 410 gdb_411 CC1(CC1)CO 5.32426 2.849560 2.385650 1.3206 56.77 -0.2616 0.0757 0.3373 610.3779 0.142009 -271.618137 -271.611049 -271.610104 -271.648484 25.913 -1453.918273 -1463.690470 -1472.581645 -1351.087745 411 gdb_412 CC1(CO)CN1 5.30044 2.989320 2.476390 2.1168 52.80 -0.2463 0.0724 0.3186 582.3057 0.131490 -287.663174 -287.656474 -287.655530 -287.693286 24.487 -1333.575224 -1342.701715 -1351.000522 -1236.974606 412 gdb_413 CC1(CO)CO1 5.44881 3.031260 2.493820 1.7232 49.21 -0.2611 0.0810 0.3421 566.5090 0.118491 -307.545713 -307.539052 -307.538108 -307.575814 23.915 -1272.138328 -1280.400739 -1288.106550 -1182.268372 413 gdb_414 CCC1(CC1)C 5.14779 2.741480 2.308040 0.1151 63.52 -0.2627 0.0859 0.3486 658.7763 0.165551 -235.696677 -235.689426 -235.688482 -235.727158 27.138 -1639.536062 -1650.983709 -1661.061504 -1523.674683 414 gdb_415 CCC1(C)CO1 5.34711 2.887290 2.397350 1.7595 56.33 -0.2587 0.0877 0.3465 616.3779 0.141536 -271.623066 -271.616004 -271.615060 -271.653614 25.512 -1457.011265 -1466.799777 -1475.691580 -1354.306867 415 gdb_416 CCC1(CC1)O 5.61124 2.753770 2.380500 1.3751 56.44 -0.2519 0.0723 0.3242 618.4343 0.141819 -271.621836 -271.614856 -271.613912 -271.652038 26.023 -1456.239429 -1466.079397 -1474.971200 -1353.317912 416 gdb_417 CC1(CC1)OC 5.26363 3.096090 2.526780 1.1040 56.80 -0.2450 0.0897 0.3348 596.0747 0.141327 -271.611366 -271.604301 -271.603357 -271.641692 25.705 -1449.669409 -1459.456040 -1468.347842 -1346.825704 417 gdb_418 C1CC1(CO)O 5.94194 2.859450 2.471100 2.0651 49.73 -0.2421 0.0639 0.3060 568.4896 0.118700 -307.544316 -307.537691 -307.536747 -307.574152 24.458 -1271.261698 -1279.546699 -1287.252510 -1181.225452 418 gdb_419 CC1CCC1=O 4.70272 3.904230 2.336510 2.6766 53.75 -0.2374 -0.0163 0.2211 567.3641 0.118901 -270.447268 -270.440964 -270.440020 -270.477179 22.502 -1347.039057 -1355.526117 -1363.231927 -1257.305898 419 gdb_420 CC1CNC1=O 5.09171 3.889770 2.436810 3.5654 50.52 -0.2452 0.0373 0.2825 539.0137 0.108515 -286.517094 -286.510925 -286.509981 -286.546790 21.625 -1242.251329 -1249.933922 -1257.046737 -1158.760629 420 gdb_421 CC1COC1=N 5.19024 3.892430 2.458190 2.5239 50.92 -0.2615 0.0284 0.2899 537.9634 0.108616 -286.493052 -286.487128 -286.486184 -286.522434 21.067 -1227.164758 -1235.001090 -1242.113905 -1143.477020 421 gdb_422 CC1COC1=O 5.28041 3.906060 2.480550 3.9998 46.04 -0.2726 0.0099 0.2825 521.9194 0.096641 -306.397746 -306.391983 -306.391039 -306.427029 20.030 -1179.630324 -1186.679132 -1193.198951 -1102.618027 422 gdb_423 CC1NCC1=O 4.90898 3.932920 2.386170 2.5560 50.49 -0.2421 -0.0238 0.2182 545.7113 0.107628 -286.484904 -286.478789 -286.477845 -286.514513 21.712 -1222.051815 -1229.768293 -1236.881107 -1138.506521 423 gdb_424 CC1OCC1=O 5.12788 3.905470 2.454140 0.9705 46.89 -0.2575 -0.0323 0.2252 525.6219 0.094977 -306.365166 -306.359174 -306.358230 -306.394728 20.774 -1159.186081 -1166.091190 -1172.611008 -1082.348859 424 gdb_425 CN1CCC1=O 4.92227 4.220370 2.374880 3.6013 51.94 -0.2414 0.0394 0.2809 542.8932 0.108561 -286.514923 -286.508751 -286.507807 -286.544706 21.114 -1240.889007 -1248.569718 -1255.682532 -1157.452901 425 gdb_426 NC1COC1=N 5.33196 3.901260 2.457160 1.3300 47.40 -0.2491 0.0196 0.2687 518.7658 0.097893 -302.535621 -302.529817 -302.528873 -302.564883 20.618 -1105.273017 -1112.295471 -1118.815289 -1027.887352 426 gdb_427 NC1COC1=O 5.44207 3.890640 2.473940 2.9069 42.57 -0.2481 0.0012 0.2493 503.6554 0.085902 -322.439472 -322.433831 -322.432887 -322.468624 19.618 -1057.209593 -1063.445777 -1069.372600 -986.492466 427 gdb_428 OC1CCC1=O 4.87211 4.140320 2.445840 2.1771 46.67 -0.2509 -0.0284 0.2226 517.5463 0.095379 -306.368494 -306.362423 -306.361478 -306.398118 21.280 -1161.274430 -1168.129966 -1174.649157 -1084.476114 428 gdb_429 OC1CNC1=O 5.28799 4.072800 2.505830 2.5208 43.41 -0.2475 0.0204 0.2679 495.5449 0.084940 -322.436757 -322.430835 -322.429891 -322.466230 20.351 -1055.505906 -1061.565760 -1067.492583 -984.990210 429 gdb_430 OC1COC1=N 5.38555 4.069380 2.528010 1.2035 43.85 -0.2717 0.0123 0.2840 494.7347 0.084855 -322.412936 -322.407158 -322.406214 -322.442320 19.922 -1040.558014 -1046.708230 -1052.635052 -969.986469 430 gdb_431 OC1COC1=O 5.55098 4.004930 2.532310 3.0125 39.11 -0.2674 -0.0058 0.2616 481.5842 0.072889 -342.315546 -342.309972 -342.309028 -342.344721 18.879 -991.715851 -997.105526 -1002.439352 -927.750721 431 gdb_432 CC1CCC1C 4.34218 3.609380 2.387990 0.1206 63.28 -0.2822 0.0842 0.3663 624.4665 0.166462 -235.696852 -235.689979 -235.689035 -235.726894 25.850 -1639.645876 -1651.330722 -1661.408516 -1523.509021 432 gdb_433 CC1CCC1O 4.44325 3.846880 2.491610 1.3078 56.23 -0.2522 0.0751 0.3274 575.9494 0.142966 -271.622539 -271.615882 -271.614937 -271.652386 24.662 -1456.680567 -1466.723221 -1475.614396 -1353.536285 433 gdb_434 CC1COC1C 4.43292 3.886200 2.445630 1.7671 56.23 -0.2398 0.0850 0.3248 585.5983 0.142555 -271.620997 -271.614220 -271.613276 -271.651656 24.150 -1455.712948 -1465.680301 -1474.572104 -1353.078204 434 gdb_435 CC1OCC1O 4.53978 4.152720 2.541010 2.3269 49.40 -0.2442 0.0626 0.3069 539.1400 0.118783 -307.544728 -307.538101 -307.537157 -307.575262 23.068 -1271.520232 -1279.803978 -1287.509789 -1181.921987 435 gdb_436 OC1CCC1O 4.68086 3.997750 2.604470 1.0220 49.03 -0.2476 0.0591 0.3067 529.6164 0.119840 -307.550360 -307.544139 -307.543195 -307.579988 22.931 -1275.054362 -1283.592877 -1291.298688 -1184.887594 436 gdb_437 N=C1CN=CN1 8.52410 3.716340 2.630020 3.4388 48.64 -0.2323 -0.0049 0.2275 470.3702 0.087070 -281.491976 -281.486859 -281.485915 -281.520391 18.459 -1065.957068 -1072.522068 -1078.448890 -994.673301 437 gdb_438 C1C=CCC1=O 7.38256 3.607270 2.497440 2.5958 50.91 -0.2409 -0.0164 0.2245 502.2039 0.096841 -269.263802 -269.258575 -269.257631 -269.292553 19.177 -1232.255111 -1239.640892 -1246.160710 -1155.165003 438 gdb_439 C1C=CNC1=O 8.19502 3.723270 2.601090 3.2460 47.64 -0.2165 -0.0013 0.2152 473.5305 0.086150 -285.335887 -285.330807 -285.329863 -285.364182 18.760 -1128.884926 -1135.473770 -1141.400593 -1057.886048 439 gdb_440 C1C(=O)NC=N1 8.65423 3.760580 2.664670 2.5250 43.50 -0.2500 -0.0182 0.2318 452.4227 0.075083 -301.395982 -301.391168 -301.390224 -301.424079 17.274 -1017.990908 -1023.857490 -1029.191316 -953.245157 440 gdb_441 C1C(=O)OC=N1 8.78743 3.907130 2.750700 1.6338 39.30 -0.2793 -0.0315 0.2478 433.0637 0.062716 -321.271406 -321.266870 -321.265926 -321.299312 15.897 -952.089285 -957.241762 -961.982592 -893.961244 441 gdb_442 N=C1OCC=C1 8.14926 3.838370 2.652790 3.3473 50.58 -0.2462 -0.0302 0.2160 472.0954 0.086685 -285.311823 -285.307013 -285.306068 -285.339869 17.709 -1113.784549 -1120.542821 -1126.469016 -1042.629421 442 gdb_443 C1CC(=O)C=C1 7.42718 3.577560 2.488150 3.5709 52.33 -0.2366 -0.0429 0.1938 505.1060 0.097695 -269.271320 -269.266149 -269.265204 -269.299973 18.812 -1236.972724 -1244.393645 -1250.912836 -1159.821120 443 gdb_444 C1C=CC(=O)N1 8.13281 3.732740 2.599990 4.2248 48.42 -0.2428 -0.0263 0.2166 475.4890 0.086559 -285.336744 -285.331604 -285.330660 -285.365330 18.405 -1129.422701 -1135.973895 -1141.900718 -1058.606428 444 gdb_445 N=C1CCCO1 7.17440 3.546990 2.531570 3.1568 50.78 -0.2549 0.0316 0.2866 515.9607 0.110489 -286.516174 -286.510870 -286.509925 -286.544899 19.419 -1241.674021 -1249.899409 -1257.011596 -1157.574010 445 gdb_446 N=C1COCO1 7.91279 3.670770 2.624310 1.8361 43.66 -0.2720 0.0187 0.2907 475.1154 0.086430 -322.434119 -322.429025 -322.428081 -322.462711 17.785 -1053.850537 -1060.429969 -1066.356792 -982.782005 446 gdb_447 N=C1OCCO1 7.92340 3.799500 2.679860 4.2769 43.85 -0.2556 0.0548 0.3105 471.4994 0.086820 -322.444150 -322.439107 -322.438163 -322.472719 17.613 -1060.145080 -1066.756515 -1072.683337 -989.062116 447 gdb_448 C1CCC(=O)C1 6.60272 3.335670 2.393690 2.8451 52.83 -0.2350 -0.0124 0.2226 547.0211 0.120921 -270.472470 -270.466895 -270.465951 -270.501576 20.712 -1362.853539 -1371.798052 -1379.503863 -1272.615235 448 gdb_449 C1CC(=O)NC1 7.16888 3.444290 2.462520 3.7977 49.83 -0.2370 0.0377 0.2747 521.6537 0.110762 -286.542391 -286.536964 -286.536020 -286.571234 19.794 -1258.125425 -1266.273629 -1273.386443 -1174.099459 449 gdb_450 C1CC(=O)OC1 7.26973 3.575740 2.549170 4.3159 45.82 -0.2646 0.0149 0.2795 499.8200 0.098309 -306.418503 -306.413341 -306.412397 -306.447148 18.482 -1192.655528 -1200.081470 -1206.601288 -1115.242880 450 gdb_451 C1COCC1=O 7.15925 3.465570 2.486900 1.8765 46.04 -0.2439 -0.0253 0.2186 504.7090 0.096958 -306.386594 -306.381259 -306.380315 -306.415468 19.062 -1172.632343 -1179.949726 -1186.469544 -1095.363395 451 gdb_452 C1C(=O)OCO1 8.01043 3.706010 2.644110 2.7134 38.99 -0.2775 -0.0003 0.2772 459.0271 0.074203 -342.335241 -342.330282 -342.329338 -342.363770 16.844 -1004.074641 -1009.850234 -1015.184060 -939.704140 452 gdb_453 C1CNC(=O)N1 7.69225 3.613510 2.575460 3.9802 46.25 -0.2457 0.0629 0.3086 491.6466 0.100038 -302.599262 -302.594109 -302.593165 -302.627663 18.931 -1145.208318 -1152.639279 -1159.159098 -1067.282367 453 gdb_454 C1COC(=O)N1 7.85701 3.727030 2.640040 4.8739 42.52 -0.2632 0.0520 0.3152 473.1926 0.087482 -322.476720 -322.471693 -322.470748 -322.505169 17.739 -1080.583048 -1087.204523 -1093.130718 -1009.424783 454 gdb_455 C1COC(=O)O1 8.03253 3.842320 2.703770 5.0601 38.98 -0.2935 0.0401 0.3336 455.3293 0.074926 -342.352279 -342.347390 -342.346446 -342.380838 16.450 -1014.766139 -1020.585658 -1025.919484 -950.414464 455 gdb_456 CC1=CCCC1 6.95584 3.026720 2.239570 0.2336 62.60 -0.2238 0.0370 0.2608 609.4914 0.144201 -234.522504 -234.516320 -234.515375 -234.551976 22.921 -1530.583557 -1540.923651 -1549.814826 -1427.459983 456 gdb_457 CC1=CCOC1 7.64601 3.123410 2.313290 1.8189 55.75 -0.2252 0.0249 0.2501 566.4241 0.119949 -270.439280 -270.433217 -270.432273 -270.468829 21.372 -1342.026515 -1350.664804 -1358.370615 -1252.066198 457 gdb_458 CC1=NCCO1 7.74998 3.427530 2.487010 1.2483 50.70 -0.2399 0.0319 0.2718 530.0606 0.109278 -286.516879 -286.510983 -286.510039 -286.546498 20.206 -1242.116415 -1249.970318 -1257.083132 -1158.577397 458 gdb_459 CC1CC=CC1 6.71122 3.175650 2.344590 0.1489 61.16 -0.2335 0.0313 0.2648 587.2379 0.144419 -234.516241 -234.510270 -234.509326 -234.545523 22.613 -1526.653468 -1537.127221 -1546.019024 -1423.410668 459 gdb_460 CC1CN=CO1 6.95109 3.605000 2.722150 1.8411 49.49 -0.2460 0.0261 0.2721 504.1131 0.109554 -286.510514 -286.504912 -286.503968 -286.539796 19.819 -1238.122320 -1246.160710 -1253.273525 -1154.371831 460 gdb_461 OC1CC=CC1 5.80128 3.667530 2.839020 1.4817 53.91 -0.2461 0.0209 0.2670 510.4532 0.120948 -270.441325 -270.435739 -270.434794 -270.470141 21.267 -1343.309771 -1352.247382 -1359.952565 -1252.889489 461 gdb_462 CC1CCC=C1 6.66135 3.165390 2.359610 0.1605 61.66 -0.2341 0.0300 0.2642 589.2794 0.144442 -234.516409 -234.510406 -234.509462 -234.545692 22.655 -1526.758890 -1537.212562 -1546.104365 -1423.516717 462 gdb_463 CC1COC=N1 7.02791 3.536810 2.661730 1.5301 49.75 -0.2473 0.0239 0.2712 509.7285 0.109629 -286.508233 -286.502604 -286.501660 -286.537560 19.822 -1236.690972 -1244.712420 -1251.825234 -1152.968721 463 gdb_464 CC1OCC=C1 6.77781 3.510160 2.610550 1.4505 55.00 -0.2302 0.0182 0.2484 531.8706 0.120101 -270.437636 -270.431800 -270.430856 -270.466917 21.190 -1340.994891 -1349.775624 -1357.481435 -1250.866400 464 gdb_465 OC1CCC=C1 6.15470 3.465240 2.631780 1.7344 54.16 -0.2491 0.0142 0.2633 528.2233 0.121083 -270.441145 -270.435384 -270.434440 -270.470414 21.367 -1343.196820 -1352.024616 -1359.730427 -1253.060799 465 gdb_466 CC1CCCC1 6.22174 2.912160 2.194800 0.0756 63.03 -0.3044 0.0828 0.3872 641.8924 0.168121 -235.723792 -235.717180 -235.716236 -235.754746 24.306 -1656.550969 -1668.399594 -1678.477388 -1540.986401 466 gdb_467 CC1CCCO1 6.55719 3.169560 2.373650 1.5053 56.51 -0.2379 0.0868 0.3246 586.3351 0.144187 -271.647465 -271.641158 -271.640214 -271.677760 22.689 -1472.321857 -1482.584139 -1491.475941 -1369.458699 467 gdb_468 CC1CCOC1 6.72379 3.025170 2.290240 1.7082 56.14 -0.2381 0.0839 0.3220 594.9572 0.144241 -271.642927 -271.636580 -271.635636 -271.673114 22.656 -1469.474221 -1479.711403 -1488.603205 -1366.543292 468 gdb_469 CC1COCO1 7.02085 3.301730 2.506290 1.2942 49.23 -0.2502 0.0904 0.3406 539.3012 0.120486 -307.569255 -307.563241 -307.562296 -307.599195 20.939 -1286.911145 -1295.579554 -1303.284737 -1196.940160 469 gdb_470 CC1OCCO1 7.01872 3.421970 2.530810 1.0448 49.60 -0.2542 0.0896 0.3439 537.0339 0.120277 -307.573371 -307.567272 -307.566327 -307.603679 21.023 -1289.493972 -1298.109043 -1305.814226 -1199.753910 470 gdb_471 C1CCC(C1)O 5.20474 3.493400 2.764180 1.3247 55.74 -0.2601 0.0738 0.3338 550.8423 0.144785 -271.648392 -271.642208 -271.641264 -271.678618 22.879 -1472.903558 -1483.243023 -1492.134826 -1369.997102 471 gdb_472 OC1CCOC1 5.60949 3.623440 2.876180 1.5931 49.05 -0.2428 0.0712 0.3140 508.5160 0.120836 -307.566260 -307.560326 -307.559382 -307.595858 21.242 -1285.031755 -1293.750366 -1301.456176 -1194.846162 472 gdb_473 CC1C(C)C1C 3.56333 3.563130 2.510020 0.0164 63.60 -0.2571 0.0841 0.3412 642.4422 0.165387 -235.694216 -235.686596 -235.685652 -235.725092 27.583 -1637.991763 -1649.207859 -1659.285653 -1522.378250 473 gdb_474 CC1C(C)C1O 3.86929 3.620980 2.676480 1.3139 56.45 -0.2441 0.0725 0.3165 589.5057 0.141848 -271.618580 -271.611272 -271.610327 -271.649185 26.227 -1454.196259 -1463.830405 -1472.721580 -1351.527629 474 gdb_475 CC1C(C)N1C 3.88714 3.623970 2.641050 1.3293 60.42 -0.2104 0.0826 0.2930 607.6457 0.153308 -251.727102 -251.719552 -251.718607 -251.758017 26.797 -1510.023852 -1520.394694 -1529.878865 -1400.812186 475 gdb_476 CC1C(O)C1O 4.14245 3.720970 2.845760 1.9714 49.27 -0.2301 0.0537 0.2838 539.3304 0.118633 -307.540766 -307.533965 -307.533020 -307.570981 24.471 -1269.034041 -1277.208601 -1284.913784 -1179.235621 476 gdb_477 OC1C(O)C1O 4.20573 4.203580 3.190210 0.6618 41.57 -0.2552 0.0505 0.3058 476.1977 0.096192 -343.468335 -343.462548 -343.461604 -343.497233 21.828 -1087.249704 -1094.282825 -1100.802643 -1009.739792 477 gdb_478 CC12CC1CC2 5.88257 3.592600 2.865670 0.3029 60.48 -0.2430 0.0951 0.3380 542.9521 0.143756 -234.474951 -234.469056 -234.468112 -234.503780 22.864 -1500.743622 -1511.265065 -1520.156868 -1397.216559 478 gdb_479 CC12CC1CO2 6.01330 3.927760 3.047950 1.6329 53.34 -0.2287 0.0868 0.3155 498.0795 0.119588 -270.392444 -270.386783 -270.385839 -270.421106 21.408 -1312.636504 -1321.527051 -1329.232862 -1222.119586 479 gdb_480 CC12CC1OC2 6.30494 3.693290 2.912690 1.8852 53.11 -0.2293 0.0805 0.3098 506.8939 0.119607 -270.388222 -270.382545 -270.381601 -270.416941 21.353 -1309.987161 -1318.867668 -1326.573479 -1219.506011 480 gdb_481 CC12CCC1O2 6.49682 3.648980 2.932290 1.8535 53.26 -0.2442 0.0955 0.3397 508.8551 0.119394 -270.401391 -270.395680 -270.394736 -270.430118 21.539 -1318.250827 -1327.109999 -1334.815809 -1227.774697 481 gdb_482 OC12CC1CC2 6.06624 3.748070 2.962040 1.1413 53.10 -0.2475 0.0834 0.3309 499.7541 0.120085 -270.397623 -270.392001 -270.391057 -270.426196 21.746 -1315.886373 -1324.801393 -1332.507204 -1225.313606 482 gdb_483 OC12CC1OC2 6.50004 3.855980 3.012250 2.2569 45.92 -0.2318 0.0706 0.3024 464.1350 0.095993 -306.309029 -306.303682 -306.302738 -306.337396 20.187 -1123.959608 -1131.269460 -1137.789279 -1046.372513 483 gdb_484 C#CC#CC#C 619867.68314 1.334550 1.334540 0.0151 72.39 -0.2465 -0.0565 0.1900 802.1485 0.046718 -229.615446 -229.609222 -229.608278 -229.639949 21.875 -962.766978 -965.973549 -970.121384 -910.009159 484 gdb_485 C#CC#CC#N 0.00000 1.340150 1.340150 4.5941 63.48 -0.2840 -0.0850 0.1990 777.4112 0.036829 -245.711897 -245.706152 -245.705208 -245.733762 19.266 -874.686678 -877.304645 -880.859484 -826.650864 485 gdb_486 C(#CC#N)C#N 0.00000 1.344106 1.344106 0.0000 55.28 -0.3277 -0.1164 0.2113 754.2424 0.027023 -261.802956 -261.797430 -261.796485 -261.828854 17.827 -783.222848 -785.089060 -788.050275 -744.095152 486 gdb_487 C#CCCC#C 25.04915 1.459020 1.402440 0.0008 57.87 -0.2615 0.0391 0.3006 799.7895 0.093925 -232.030352 -232.023466 -232.022522 -232.060660 24.211 -1222.438988 -1228.784359 -1235.304177 -1146.581935 487 gdb_488 C#CCCC#N 25.27902 1.469930 1.413330 3.4446 52.71 -0.2821 0.0193 0.3014 773.7747 0.083685 -248.137789 -248.131277 -248.130333 -248.167922 22.093 -1141.252501 -1146.943380 -1152.870202 -1071.663008 488 gdb_489 C(CC#N)C#N 25.56861 1.480300 1.423900 0.0004 47.69 -0.3397 -0.0013 0.3384 748.3461 0.073373 -264.243028 -264.236876 -264.235932 -264.272980 20.047 -1058.686749 -1063.714351 -1069.048178 -995.361051 489 gdb_490 C#CC#CC=O 54.35121 1.348510 1.315870 3.2480 59.66 -0.2750 -0.0922 0.1828 801.3233 0.047327 -266.777425 -266.771290 -266.770346 -266.806816 20.052 -927.734406 -930.996198 -935.144032 -877.787827 490 gdb_491 C(=O)C#CC#N 53.05616 1.355170 1.321420 2.4648 51.47 -0.3053 -0.1211 0.1843 776.7874 0.037020 -282.871678 -282.865901 -282.864957 -282.900943 17.930 -838.274840 -840.872100 -844.426939 -794.626569 491 gdb_492 C(=O)C#CC=O 27.62689 1.331390 1.323810 2.3737 48.10 -0.2894 -0.0927 0.1966 801.4852 0.047100 -303.940271 -303.933923 -303.932979 -303.970909 19.025 -893.245884 -896.373389 -900.521223 -843.825785 492 gdb_493 N=COCC#C 9.41986 2.016110 1.747240 3.3466 50.16 -0.2698 0.0135 0.2834 665.5192 0.083043 -285.242094 -285.235491 -285.234547 -285.272892 21.973 -1070.028974 -1075.662123 -1081.588945 -1000.600751 493 gdb_494 N=COCC#N 9.90773 2.004130 1.755510 3.3728 45.57 -0.2899 -0.0071 0.2828 646.0972 0.072560 -301.345683 -301.339414 -301.338470 -301.376371 20.023 -986.427833 -991.381389 -996.715215 -923.307957 494 gdb_495 C#CCCC=O 20.37850 1.395670 1.357920 2.1557 52.99 -0.2549 -0.0302 0.2247 817.4048 0.093631 -269.206920 -269.199987 -269.199043 -269.238076 23.097 -1196.561144 -1202.876395 -1209.396213 -1120.980195 495 gdb_496 C(CC#N)C=O 20.93178 1.400360 1.363780 2.4084 48.12 -0.2740 -0.0464 0.2276 792.7020 0.083388 -285.313674 -285.307112 -285.306168 -285.344659 21.004 -1114.946069 -1120.604945 -1126.531767 -1045.635189 496 gdb_497 C#CCNC=O 12.81085 1.748270 1.688220 3.3746 49.89 -0.2561 0.0191 0.2752 691.5345 0.083614 -285.276634 -285.270024 -285.269079 -285.307545 22.134 -1091.703135 -1097.331891 -1103.258086 -1022.345820 497 gdb_498 C(C#N)NC=O 11.45832 1.833160 1.769770 3.6197 44.97 -0.2788 -0.0017 0.2772 652.2200 0.073313 -301.382062 -301.375865 -301.374920 -301.412562 20.073 -1009.255983 -1014.254719 -1019.587918 -946.018136 498 gdb_499 C#CCOC=O 10.36100 1.925430 1.714020 3.7921 45.77 -0.2819 -0.0051 0.2768 660.5683 0.070779 -305.145002 -305.138580 -305.137636 -305.175765 20.964 -1021.373809 -1026.231984 -1031.565810 -958.661187 499 gdb_500 C(C#N)OC=O 11.50390 1.861860 1.695590 3.8224 41.37 -0.3057 -0.0259 0.2797 649.8622 0.060309 -321.247305 -321.241236 -321.240291 -321.277891 19.010 -936.965691 -941.156196 -945.896399 -880.519374 500 gdb_501 N=COCC=O 15.05755 1.574670 1.518070 2.1434 45.71 -0.2626 -0.0461 0.2165 741.9540 0.082446 -322.421320 -322.414586 -322.413642 -322.453432 21.086 -1045.819050 -1051.369367 -1057.296189 -976.959349 501 gdb_502 C(CC=O)C=O 18.86105 1.340620 1.329680 0.0008 48.98 -0.2578 -0.0386 0.2193 826.9499 0.093635 -306.384286 -306.377325 -306.376381 -306.416352 21.865 -1171.184053 -1177.481105 -1184.000924 -1095.918113 502 gdb_503 C(C=O)NC=O 12.11679 1.703920 1.611890 3.1684 45.39 -0.2579 -0.0377 0.2203 701.3499 0.083436 -322.456250 -322.449687 -322.448743 -322.487435 21.048 -1067.737939 -1073.395560 -1079.322383 -998.296538 503 gdb_504 C(C=O)OC=O 20.75251 1.470570 1.442590 1.8826 41.52 -0.2773 -0.0513 0.2260 751.1914 0.070248 -342.324182 -342.317670 -342.316725 -342.355599 20.074 -997.135019 -1001.936090 -1007.269289 -934.576764 504 gdb_505 CC#CC#CC 80.09637 1.116230 1.116230 0.0009 71.63 -0.2265 0.0026 0.2291 1041.5974 0.094213 -232.063900 -232.056277 -232.055333 -232.096384 24.215 -1243.490660 -1249.373557 -1255.893375 -1168.999066 505 gdb_506 CC#CCC#C 12.46112 1.502180 1.363120 0.7462 59.23 -0.2479 0.0422 0.2901 849.0499 0.093655 -232.036378 -232.028964 -232.028019 -232.069081 24.454 -1226.220357 -1232.234403 -1238.753594 -1151.866188 506 gdb_507 CC#CCC#N 12.89478 1.510890 1.375460 4.0685 54.40 -0.2693 0.0206 0.2899 822.8323 0.083392 -248.143861 -248.136834 -248.135890 -248.176127 22.357 -1145.062735 -1150.430447 -1156.357270 -1076.811719 507 gdb_508 CC#CCC=O 16.14416 1.346740 1.281550 2.7868 55.38 -0.2463 -0.0269 0.2194 887.4234 0.093413 -269.218553 -269.211092 -269.210148 -269.252047 23.348 -1203.860956 -1209.844882 -1216.364701 -1129.747123 508 gdb_509 CN=CNC=O 9.01950 2.127990 1.740270 4.5664 52.58 -0.2408 -0.0172 0.2236 680.2345 0.095665 -302.567313 -302.560613 -302.559669 -302.597876 22.098 -1125.160033 -1131.620238 -1138.140056 -1048.590757 509 gdb_510 CN=COC=O 31.68669 1.437760 1.387140 4.1826 49.06 -0.2771 -0.0239 0.2532 807.2438 0.082782 -322.442708 -322.436104 -322.435160 -322.473001 21.182 -1059.240212 -1064.872105 -1070.798928 -989.239073 510 gdb_511 CCC#CC#C 21.91055 1.335120 1.278350 1.2338 67.00 -0.2405 -0.0092 0.2313 897.8437 0.094569 -232.050342 -232.043419 -232.042475 -232.080639 24.101 -1234.982893 -1241.305046 -1247.824864 -1159.118937 511 gdb_512 CCC#CC#N 21.92970 1.342350 1.285070 5.2846 59.94 -0.2842 -0.0374 0.2468 871.1625 0.084479 -248.151318 -248.144801 -248.143857 -248.181470 21.754 -1149.742070 -1155.429812 -1161.356634 -1080.164500 512 gdb_513 C#CC#CCO 28.31357 1.319030 1.270320 1.9151 59.60 -0.2442 -0.0240 0.2202 858.0993 0.070848 -267.963366 -267.956622 -267.955678 -267.993506 22.780 -1044.071437 -1048.728181 -1054.062008 -981.223901 513 gdb_514 C(C#CC#N)O 28.35195 1.326500 1.277330 5.7112 52.46 -0.2849 -0.0526 0.2323 831.3517 0.060584 -284.062954 -284.056563 -284.055619 -284.092997 20.574 -957.959632 -961.948707 -966.689537 -901.428601 514 gdb_515 CCC#CC=O 20.01298 1.295140 1.234980 3.9327 57.54 -0.2632 -0.0579 0.2053 914.8563 0.094355 -269.216495 -269.209287 -269.208342 -269.248873 22.875 -1202.569543 -1208.712228 -1215.231419 -1127.755410 515 gdb_516 C(C#CC=O)O 23.98185 1.286590 1.230460 3.9039 50.43 -0.2682 -0.0625 0.2057 870.3354 0.070660 -305.129953 -305.123003 -305.122059 -305.161238 21.633 -1011.930426 -1016.457276 -1021.791102 -949.545364 516 gdb_517 CCC#CCC 14.22676 1.263110 1.194330 0.0000 65.82 -0.2390 0.0588 0.2979 1025.2475 0.141612 -234.484521 -234.476522 -234.475578 -234.518462 26.786 -1506.748883 -1515.950047 -1524.841850 -1406.429647 517 gdb_518 CCC#CCO 12.55557 1.275660 1.253510 1.2630 58.63 -0.2418 0.0372 0.2790 959.5388 0.117895 -270.399280 -270.391470 -270.390525 -270.432574 25.564 -1316.926155 -1324.468186 -1332.173369 -1229.315859 518 gdb_519 C(C#CCO)O 14.89645 1.245440 1.242330 1.4538 51.62 -0.2515 0.0292 0.2807 921.7788 0.094180 -306.313706 -306.306114 -306.305169 -306.345991 24.334 -1126.894467 -1132.795562 -1139.314753 -1051.765952 519 gdb_520 CCN=COC 10.01609 1.674050 1.473860 2.8394 57.34 -0.2447 0.0282 0.2729 829.3437 0.129694 -287.683128 -287.675482 -287.674538 -287.715221 25.268 -1346.096539 -1354.629406 -1362.928213 -1250.739016 520 gdb_521 CC#CCCO 19.69511 1.209250 1.164050 1.5140 57.94 -0.2431 0.0619 0.3050 987.2389 0.117711 -270.405973 -270.397985 -270.397041 -270.439567 25.727 -1321.126073 -1328.556407 -1336.262218 -1233.704029 521 gdb_522 CCCC#CC 17.88474 1.197490 1.154360 0.1495 65.57 -0.2397 0.0646 0.3043 1048.5765 0.141123 -234.485640 -234.477444 -234.476500 -234.519304 27.010 -1507.451066 -1516.528611 -1525.420413 -1406.958009 522 gdb_523 CC#CCOC 21.32017 1.263390 1.220110 0.9061 59.21 -0.2424 0.0413 0.2837 974.5309 0.117121 -270.392759 -270.384807 -270.383863 -270.426097 25.219 -1312.834169 -1320.287094 -1327.992904 -1225.251483 523 gdb_524 CCOC=NC 21.20570 1.361470 1.310750 2.8689 58.57 -0.2456 0.0272 0.2729 926.9585 0.129432 -287.689262 -287.681558 -287.680614 -287.721527 25.249 -1349.945679 -1358.442151 -1366.740957 -1254.696088 524 gdb_525 CCCCC#C 14.85379 1.316770 1.246690 0.8350 62.82 -0.2579 0.0587 0.3166 950.8272 0.141225 -234.474613 -234.466965 -234.466021 -234.506066 26.865 -1500.531524 -1509.952944 -1518.844746 -1398.651045 525 gdb_526 CCCCC#N 15.21364 1.321600 1.253590 4.1681 57.89 -0.3164 0.0376 0.3540 924.0066 0.131110 -250.583643 -250.576387 -250.575443 -250.614891 24.704 -1420.344659 -1429.122882 -1437.421689 -1324.712915 526 gdb_527 CCNCC#N 15.53869 1.414820 1.332710 4.2405 54.99 -0.2476 0.0230 0.2706 867.8577 0.119718 -266.616319 -266.609198 -266.608253 -266.647430 23.932 -1292.244971 -1300.218728 -1307.923911 -1202.904633 527 gdb_528 CCOCC#C 15.41191 1.483210 1.388250 1.2818 56.58 -0.2547 0.0346 0.2893 851.4059 0.117010 -270.386138 -270.378715 -270.377771 -270.417487 25.170 -1308.679432 -1316.464309 -1324.170119 -1219.848631 528 gdb_529 CCOCC#N 15.60527 1.493760 1.399160 4.5806 51.68 -0.2825 0.0109 0.2934 824.9588 0.106754 -286.492223 -286.485166 -286.484222 -286.523420 23.105 -1226.644553 -1233.769918 -1240.882732 -1144.095744 529 gdb_530 COCCC#C 17.75615 1.407820 1.337150 1.0683 56.07 -0.2584 0.0547 0.3131 867.6860 0.117433 -270.387395 -270.379973 -270.379028 -270.418719 25.054 -1309.468211 -1317.253715 -1324.958898 -1220.621722 530 gdb_531 COCCC#N 18.36601 1.411780 1.344180 3.7667 51.25 -0.2751 0.0324 0.3075 842.1422 0.107193 -286.495416 -286.488353 -286.487409 -286.526586 22.978 -1228.648189 -1235.769789 -1242.882603 -1146.082438 531 gdb_532 C#CCCCO 16.26187 1.329320 1.257570 1.8394 55.50 -0.2594 0.0564 0.3158 894.4180 0.117709 -270.393902 -270.386433 -270.385489 -270.425267 25.617 -1313.551412 -1321.307423 -1329.013234 -1224.730651 532 gdb_533 C(CC#N)CO 16.69433 1.334420 1.264750 4.9959 50.66 -0.2820 0.0354 0.3174 867.7431 0.107556 -286.502445 -286.495370 -286.494426 -286.533599 23.456 -1233.058950 -1240.173020 -1247.285834 -1150.483158 533 gdb_534 CCCCC=O 14.90738 1.235650 1.206150 2.8209 58.27 -0.2480 -0.0188 0.2292 976.3209 0.141084 -271.652242 -271.644564 -271.643620 -271.684489 25.654 -1475.319467 -1484.721435 -1493.613237 -1373.681207 534 gdb_535 CCCNC=O 9.17284 1.644370 1.516200 3.6925 54.88 -0.2492 0.0340 0.2832 810.6686 0.131133 -287.724713 -287.717322 -287.716377 -287.756983 24.754 -1372.191501 -1380.884383 -1389.182562 -1276.945047 535 gdb_536 CCCOC=O 15.46437 1.398980 1.379940 4.1439 51.52 -0.2771 0.0095 0.2866 860.7920 0.118294 -307.596472 -307.589259 -307.588314 -307.628310 23.614 -1303.990057 -1311.906083 -1319.611266 -1215.210084 536 gdb_537 CCOCC=O 18.93096 1.351290 1.291880 2.8990 51.36 -0.2564 -0.0270 0.2294 890.8485 0.116650 -307.567279 -307.559743 -307.558799 -307.599503 24.186 -1285.671187 -1293.384528 -1301.090338 -1197.133432 537 gdb_538 COCCC=O 18.07094 1.309770 1.282120 2.8428 51.64 -0.2544 -0.0258 0.2285 896.2800 0.117214 -307.563525 -307.556074 -307.555130 -307.595647 23.884 -1283.315518 -1291.082197 -1298.788008 -1194.713758 538 gdb_539 C(CC=O)CO 16.56594 1.241750 1.210310 3.2791 51.08 -0.2512 -0.0209 0.2303 920.2045 0.117582 -307.571937 -307.564452 -307.563508 -307.604035 24.408 -1288.594124 -1296.339468 -1304.045278 -1199.977303 539 gdb_540 C(CO)NC=O 10.82745 1.757810 1.614580 4.0088 48.01 -0.2477 0.0352 0.2828 722.6200 0.108023 -323.647099 -323.640154 -323.639210 -323.678439 23.171 -1187.154784 -1194.349802 -1201.462617 -1104.439685 540 gdb_541 OCCOC=N 10.28968 1.737950 1.576160 3.0286 48.93 -0.2700 0.0147 0.2847 745.4967 0.107385 -323.614890 -323.607894 -323.606950 -323.646631 23.021 -1166.943347 -1174.106362 -1181.219177 -1084.479879 541 gdb_542 C(COC=O)O 7.43799 2.173210 1.820850 3.2052 44.01 -0.2810 0.0033 0.2843 648.7955 0.095121 -343.517848 -343.511052 -343.510108 -343.549350 22.123 -1118.319557 -1124.719521 -1131.239340 -1042.443679 542 gdb_543 CCCCCC 14.60008 1.127930 1.089230 0.0000 68.01 -0.3039 0.0917 0.3957 1142.2706 0.188559 -236.917873 -236.909445 -236.908501 -236.950436 29.423 -1777.995923 -1790.482097 -1801.745884 -1650.070056 543 gdb_544 CCCCCO 15.80144 1.135410 1.095170 1.3185 60.77 -0.2614 0.0813 0.3427 1080.8627 0.165130 -272.837907 -272.829692 -272.828748 -272.870294 28.145 -1591.483306 -1602.325406 -1612.403201 -1476.561935 544 gdb_545 CCCCOC 16.48602 1.203760 1.162430 1.0198 61.48 -0.2496 0.0912 0.3409 1051.6942 0.164797 -272.830720 -272.822537 -272.821593 -272.863117 27.616 -1586.973399 -1597.835579 -1607.913374 -1472.058303 545 gdb_546 CCCOCC 15.76768 1.263490 1.214020 0.8667 61.68 -0.2481 0.0928 0.3409 1024.2518 0.164575 -272.836211 -272.828014 -272.827070 -272.868652 27.758 -1590.419050 -1601.272446 -1611.350241 -1475.531565 546 gdb_547 CCOCCO 8.61403 1.655820 1.486530 2.2344 54.23 -0.2599 0.0832 0.3431 833.3905 0.141790 -308.759185 -308.751559 -308.750615 -308.791113 25.975 -1405.751309 -1415.185280 -1424.077082 -1303.656850 547 gdb_548 COCCCO 18.03364 1.212290 1.169220 2.3650 54.26 -0.2515 0.0780 0.3295 991.9169 0.141312 -308.749822 -308.741831 -308.740887 -308.782120 26.355 -1399.875943 -1409.080872 -1417.972675 -1298.013662 548 gdb_549 COCCOC 19.04993 1.287960 1.244320 0.0023 54.79 -0.2512 0.0848 0.3360 963.7244 0.141011 -308.741915 -308.733932 -308.732988 -308.774251 25.869 -1394.914229 -1404.124179 -1413.015981 -1293.075793 549 gdb_550 C(CCO)CO 17.20216 1.143310 1.101430 0.0002 53.58 -0.2614 0.0773 0.3388 1019.4799 0.141711 -308.757991 -308.749984 -308.749040 -308.790220 26.875 -1405.002064 -1414.196953 -1423.088756 -1303.096485 550 gdb_551 C#CC1CCC1 9.73940 2.333410 2.064900 0.7819 59.52 -0.2544 0.0501 0.3045 624.2663 0.119752 -233.253760 -233.247695 -233.246750 -233.283102 22.582 -1362.286898 -1370.924560 -1378.629743 -1272.452710 551 gdb_552 C#CC1CCO1 9.56893 2.536950 2.270290 1.8509 51.95 -0.2535 0.0206 0.2740 567.0194 0.095784 -269.170508 -269.164562 -269.163618 -269.200269 20.790 -1173.712286 -1180.646888 -1187.166707 -1097.255962 552 gdb_553 C#CC1COC1 10.17573 2.398530 2.153220 1.2731 51.72 -0.2533 0.0374 0.2907 579.4310 0.095926 -269.170061 -269.164157 -269.163213 -269.199558 20.748 -1173.431790 -1180.392747 -1186.912566 -1096.809803 553 gdb_554 C1CC(C1)C#N 9.72260 2.376490 2.096740 4.1766 54.24 -0.3085 0.0282 0.3367 599.6434 0.109648 -249.362379 -249.356690 -249.355746 -249.391553 20.406 -1281.842127 -1289.826552 -1296.939366 -1198.279891 554 gdb_555 N#CC1CCN1 8.19482 2.687970 2.483930 3.0536 50.20 -0.2526 0.0144 0.2670 538.4460 0.098381 -265.398572 -265.392993 -265.392048 -265.427692 19.583 -1155.949389 -1163.113659 -1169.632850 -1078.730642 555 gdb_556 N#CC1CCO1 9.33153 2.612330 2.344710 4.2848 46.71 -0.2807 -0.0024 0.2783 539.6838 0.085545 -285.275928 -285.270351 -285.269407 -285.305440 18.731 -1091.260114 -1097.537086 -1103.463909 -1021.024914 556 gdb_557 C1C(CO1)C#N 10.16978 2.445570 2.189480 2.7420 46.76 -0.2731 0.0136 0.2867 555.1340 0.085731 -285.276468 -285.270937 -285.269993 -285.305789 18.623 -1091.598969 -1097.904807 -1103.831629 -1021.243915 557 gdb_558 C1CC(C1)C=O 9.64201 2.212200 1.976120 2.8867 54.48 -0.2459 -0.0230 0.2229 636.1846 0.119748 -270.431243 -270.425177 -270.424232 -270.461220 21.345 -1336.983226 -1345.619632 -1353.324815 -1247.291482 558 gdb_559 O=CC1CCO1 9.75537 2.431670 2.147500 2.8301 46.71 -0.2487 -0.0357 0.2129 575.5626 0.095537 -306.349558 -306.343561 -306.342617 -306.379880 19.792 -1149.391920 -1156.293892 -1162.813710 -1073.031605 559 gdb_560 C1C(CO1)C=O 9.92569 2.312640 2.095640 1.1864 46.85 -0.2557 -0.0341 0.2215 583.4738 0.095867 -306.347185 -306.341242 -306.340298 -306.377564 19.531 -1147.902841 -1154.838698 -1161.358517 -1071.578294 560 gdb_561 C1CN(C1)C=O 9.72204 2.564370 2.110190 4.2072 52.08 -0.2396 0.0265 0.2661 586.1330 0.108991 -286.498779 -286.492684 -286.491740 -286.529456 20.138 -1230.758502 -1238.487530 -1245.600345 -1147.883388 561 gdb_562 CN=C1CCO1 9.86113 2.625870 2.158310 2.0739 52.85 -0.2475 0.0325 0.2800 592.3635 0.108198 -286.484121 -286.477884 -286.476940 -286.514266 21.051 -1221.560475 -1229.200397 -1236.313212 -1138.351527 562 gdb_563 CCC1CCC1 7.95497 2.175120 1.871970 0.0792 63.82 -0.2855 0.0897 0.3752 724.2171 0.166890 -235.696227 -235.689406 -235.688462 -235.726646 25.155 -1639.253683 -1650.971159 -1661.048953 -1523.353399 563 gdb_564 CCC1CCO1 8.13109 2.397760 2.051410 1.6234 56.72 -0.2406 0.0870 0.3276 657.9460 0.143052 -271.620156 -271.613470 -271.612526 -271.650802 23.460 -1455.185213 -1465.209670 -1474.101472 -1352.542311 564 gdb_565 CCC1COC1 8.33933 2.234800 1.947180 1.9413 56.22 -0.2416 0.0778 0.3194 675.7455 0.143134 -271.614305 -271.607578 -271.606634 -271.645328 23.307 -1451.513658 -1461.512387 -1470.404189 -1349.107327 565 gdb_566 COC1CCC1 8.62281 2.365040 2.026650 1.0403 57.20 -0.2445 0.0871 0.3316 657.4853 0.143075 -271.612772 -271.606218 -271.605273 -271.642958 23.494 -1450.551687 -1460.658974 -1469.550149 -1347.620131 566 gdb_567 COC1COC1 9.21420 2.407980 2.085860 2.1966 49.83 -0.2470 0.0697 0.3167 615.1353 0.119168 -307.528446 -307.522006 -307.521062 -307.558945 21.718 -1261.303130 -1269.704221 -1277.410031 -1171.682922 567 gdb_568 C1CC(C1)CO 8.32944 2.229450 1.914370 1.2955 56.81 -0.2613 0.0775 0.3388 673.3675 0.143443 -271.616401 -271.609777 -271.608832 -271.646705 23.883 -1452.828917 -1462.892279 -1471.783454 -1349.971407 568 gdb_569 OCC1CCO1 8.09856 2.573940 2.181920 2.5785 49.25 -0.2475 0.0698 0.3174 592.6958 0.120269 -307.541973 -307.535777 -307.534833 -307.572115 21.686 -1269.791444 -1278.345647 -1286.051458 -1179.947216 569 gdb_570 C1C(CO1)CO 8.45950 2.353850 2.057090 2.2789 49.30 -0.2432 0.0686 0.3118 614.4960 0.119781 -307.534482 -307.528025 -307.527081 -307.565064 21.983 -1265.090774 -1273.481197 -1281.187008 -1175.522650 570 gdb_571 C#CCC1CC1 10.85908 1.953330 1.786300 0.6877 58.69 -0.2584 0.0556 0.3140 694.8847 0.118801 -233.249538 -233.243054 -233.242110 -233.279588 23.656 -1359.637555 -1368.012291 -1375.718101 -1270.247643 571 gdb_572 C#CCC1CO1 12.11067 1.998260 1.836420 1.9719 51.81 -0.2611 0.0484 0.3095 653.8855 0.094784 -269.170665 -269.164427 -269.163483 -269.200589 21.894 -1173.810805 -1180.562175 -1187.081993 -1097.456765 572 gdb_573 C#CCN1CC1 7.39757 2.686750 2.364550 0.8803 54.94 -0.2390 0.0381 0.2771 568.5035 0.107234 -249.281074 -249.274838 -249.273894 -249.310679 22.525 -1230.822508 -1238.463685 -1245.576500 -1147.530728 573 gdb_574 C1CC1CC#N 10.97625 1.977350 1.808900 4.0027 53.78 -0.3029 0.0346 0.3375 669.5084 0.108659 -249.358446 -249.352356 -249.351412 -249.388285 21.499 -1279.374134 -1287.106928 -1294.219742 -1196.229192 574 gdb_575 N#CCC1CN1 11.47792 2.022290 1.849830 4.3345 50.40 -0.2641 0.0237 0.2878 642.9501 0.097425 -265.396194 -265.390273 -265.389329 -265.425905 20.503 -1154.457173 -1161.406835 -1167.926653 -1077.609283 575 gdb_576 N#CCC1CO1 12.33614 2.017910 1.858190 4.8091 46.97 -0.2893 0.0256 0.3149 629.6714 0.084551 -285.277900 -285.272042 -285.271098 -285.307635 19.788 -1092.497562 -1098.598204 -1104.525027 -1022.402296 576 gdb_577 C1CN1CC#N 11.77386 2.114840 1.922670 4.3580 50.95 -0.2611 0.0199 0.2810 625.5614 0.096776 -265.386781 -265.380879 -265.379935 -265.416377 20.445 -1148.550430 -1155.512015 -1162.031834 -1071.630377 577 gdb_578 N=COC1CC1 12.91115 1.971780 1.855580 3.3988 52.29 -0.2588 0.0211 0.2799 666.8787 0.107686 -286.467220 -286.460950 -286.460006 -286.497552 21.614 -1210.954946 -1218.574160 -1225.686974 -1127.863341 578 gdb_579 C1CC1CC=O 11.91490 1.768990 1.662100 2.7826 54.20 -0.2458 -0.0201 0.2258 725.1960 0.118731 -270.427802 -270.421310 -270.420366 -270.458520 22.450 -1334.823967 -1343.193055 -1350.898865 -1245.597207 579 gdb_580 O=CCC1CN1 10.19911 1.958360 1.831710 2.6802 50.56 -0.2489 -0.0268 0.2221 666.3340 0.107552 -286.466852 -286.460524 -286.459580 -286.497584 21.436 -1210.724022 -1218.306841 -1225.419655 -1127.883422 580 gdb_581 O=CCC1CO1 13.22277 1.833110 1.725070 2.8138 47.21 -0.2535 -0.0285 0.2249 676.0308 0.094736 -306.349032 -306.342772 -306.341828 -306.379643 20.727 -1149.061850 -1155.798787 -1162.318605 -1072.882885 581 gdb_582 C1CN1CC=O 12.02590 1.888390 1.788840 2.6644 50.88 -0.2497 -0.0251 0.2245 677.2239 0.106753 -286.459793 -286.453456 -286.452512 -286.490310 21.491 -1206.294436 -1213.871607 -1220.984422 -1123.318921 582 gdb_583 C1CC1NC=O 9.03104 2.422880 2.077080 3.5897 50.79 -0.2469 0.0288 0.2757 602.5288 0.108445 -286.498633 -286.492413 -286.491469 -286.528974 21.624 -1230.666886 -1238.317475 -1245.430290 -1147.580929 583 gdb_584 C1CC1OC=O 13.07302 1.974570 1.861720 3.9549 47.46 -0.2762 0.0022 0.2785 647.0438 0.095420 -306.370119 -306.364013 -306.363068 -306.400339 20.641 -1162.294133 -1169.127706 -1175.646897 -1085.869812 584 gdb_585 CC#CC1CC1 13.64625 1.582650 1.553330 0.1421 63.06 -0.2264 0.0572 0.2837 812.7972 0.118893 -233.262752 -233.255758 -233.254814 -233.294462 23.778 -1367.929459 -1375.984165 -1383.689975 -1279.581212 585 gdb_586 CC#CC1CN1 14.44522 1.597520 1.575090 1.9282 59.57 -0.2290 0.0408 0.2698 786.3624 0.107787 -249.301818 -249.294959 -249.294015 -249.334039 22.736 -1243.839555 -1251.089794 -1258.202608 -1162.189339 586 gdb_587 CC#CC1CO1 15.66421 1.586470 1.564320 2.0240 55.68 -0.2473 0.0288 0.2760 776.9091 0.094802 -269.180682 -269.173920 -269.172976 -269.212626 22.011 -1180.096563 -1186.519118 -1193.038936 -1105.010091 587 gdb_588 CCCC1CC1 10.46011 1.597270 1.524250 0.1174 64.07 -0.2707 0.0954 0.3661 856.0996 0.166165 -235.693825 -235.686573 -235.685628 -235.724945 26.225 -1637.746407 -1649.193426 -1659.270593 -1522.286006 588 gdb_589 CCCC1CO1 11.41382 1.647530 1.576910 1.6966 57.14 -0.2621 0.0961 0.3582 804.8416 0.142296 -271.616723 -271.609740 -271.608796 -271.647660 24.439 -1453.030975 -1462.869061 -1471.760864 -1350.570678 589 gdb_590 CCCN1CC1 11.02120 1.707860 1.621340 1.0196 61.14 -0.2296 0.0931 0.3227 802.0898 0.154458 -251.727632 -251.720578 -251.719634 -251.758499 25.133 -1510.356432 -1521.038518 -1530.523316 -1401.114645 590 gdb_591 CCOC1CC1 10.98354 1.819400 1.732480 0.9952 57.69 -0.2424 0.0952 0.3376 757.9582 0.141990 -271.611192 -271.604230 -271.603286 -271.641993 24.716 -1449.560223 -1459.411486 -1468.303289 -1347.014584 591 gdb_592 COCC1CC1 11.38234 1.748770 1.658510 0.9417 57.75 -0.2495 0.0923 0.3419 774.9385 0.142346 -271.606364 -271.599345 -271.598401 -271.637363 24.416 -1446.530609 -1456.346105 -1465.237908 -1344.109218 592 gdb_593 COCC1CN1 11.96296 1.780510 1.693550 2.5610 54.33 -0.2447 0.0781 0.3228 746.2516 0.131200 -287.645651 -287.638806 -287.637862 -287.676543 23.382 -1322.579384 -1331.614886 -1339.913693 -1226.468223 593 gdb_594 COCC1CO1 12.94847 1.754380 1.681470 2.4830 50.75 -0.2579 0.0832 0.3412 738.5038 0.118336 -307.526911 -307.520151 -307.519207 -307.557716 22.684 -1260.339904 -1268.540191 -1276.246002 -1170.911714 594 gdb_595 C1CC1CCO 11.05396 1.622360 1.544120 1.3920 56.79 -0.2617 0.0807 0.3424 799.4573 0.142775 -271.613890 -271.606856 -271.605911 -271.644826 24.947 -1451.253242 -1461.059325 -1469.950500 -1348.792317 595 gdb_596 OCCC1CO1 12.16882 1.673500 1.595540 1.0902 49.89 -0.2659 0.0771 0.3430 749.2911 0.118831 -307.536544 -307.529757 -307.528812 -307.567353 23.190 -1266.384698 -1274.568043 -1282.273226 -1176.959018 596 gdb_597 C1CN1CCO 8.50794 2.061880 2.013310 2.7069 54.01 -0.2447 0.0883 0.3330 666.2034 0.131706 -287.651399 -287.644917 -287.643972 -287.681656 23.250 -1326.186306 -1335.449594 -1343.747773 -1229.676677 597 gdb_598 CC1CC1C#C 6.06795 2.834810 2.219060 0.8753 59.69 -0.2400 0.0508 0.2907 602.7793 0.118547 -233.255379 -233.248816 -233.247872 -233.285091 24.264 -1363.302836 -1371.627997 -1379.333808 -1273.700825 598 gdb_599 CC1CC1C#N 6.09231 2.909880 2.267610 4.1979 54.41 -0.2867 0.0307 0.3174 577.6433 0.108412 -249.363949 -249.357780 -249.356836 -249.393472 22.047 -1282.827316 -1290.510537 -1297.623351 -1199.484081 599 gdb_600 CC1NC1C#C 6.43371 2.813990 2.218210 1.6946 56.27 -0.2454 0.0378 0.2832 588.8624 0.107167 -249.294409 -249.287993 -249.287049 -249.324064 23.340 -1239.190340 -1246.718566 -1253.831380 -1155.929936 600 gdb_601 CC1NC1C#N 6.46428 2.882690 2.263140 4.7574 51.08 -0.2776 0.0160 0.2936 564.4965 0.096860 -265.401151 -265.395097 -265.394153 -265.430631 21.255 -1157.567735 -1164.433938 -1170.953757 -1080.574891 601 gdb_602 CC1OC1C#C 6.69318 2.835890 2.254560 1.7653 52.44 -0.2601 0.0209 0.2810 570.9634 0.094333 -269.176979 -269.170664 -269.169720 -269.206571 22.566 -1177.772897 -1184.475948 -1190.995767 -1101.210524 602 gdb_603 CC1OC1C#N 6.69577 2.919010 2.304510 3.7031 47.35 -0.2985 -0.0034 0.2951 546.1016 0.083973 -285.281493 -285.275526 -285.274582 -285.310917 20.526 -1094.752201 -1100.784445 -1106.711268 -1024.461781 603 gdb_604 CN1CC1C#C 6.62520 2.925780 2.323810 0.9125 56.55 -0.2293 0.0338 0.2631 568.8930 0.106781 -249.285024 -249.278639 -249.277695 -249.314555 23.195 -1233.301169 -1240.848847 -1247.961661 -1149.962953 604 gdb_605 CN1CC1C#N 6.63385 3.009750 2.379750 3.0219 51.35 -0.2579 0.0112 0.2692 543.9463 0.096563 -265.391486 -265.385480 -265.384535 -265.420818 21.063 -1151.502860 -1158.399184 -1164.918375 -1074.417145 605 gdb_606 OC1CC1C#C 6.34410 3.060120 2.360160 1.2269 52.51 -0.2506 0.0359 0.2864 545.6297 0.094612 -269.177232 -269.170840 -269.169895 -269.206904 23.083 -1177.931657 -1184.586390 -1191.105581 -1101.419485 606 gdb_607 OC1CC1C#N 6.56461 2.980950 2.346890 4.0674 47.52 -0.2780 0.0249 0.3029 534.1305 0.084730 -285.284456 -285.278600 -285.277655 -285.313705 20.749 -1096.611511 -1102.713408 -1108.639603 -1026.211276 607 gdb_608 CC1CC1C=O 6.66589 2.424800 2.017390 3.3091 55.07 -0.2446 -0.0158 0.2288 637.5147 0.118807 -270.434394 -270.427936 -270.426992 -270.464394 22.990 -1338.960506 -1347.350929 -1355.056740 -1249.283195 608 gdb_609 CC1CN1C=O 6.88653 2.733600 2.319060 3.6028 51.56 -0.2505 0.0039 0.2544 574.3964 0.107550 -286.486570 -286.480311 -286.479366 -286.516357 21.744 -1223.097245 -1230.723362 -1237.835549 -1139.663648 609 gdb_610 CC1NC1C=O 6.92044 2.461240 2.050550 3.1960 51.36 -0.2482 -0.0262 0.2220 616.9206 0.107279 -286.474509 -286.468144 -286.467200 -286.504520 22.227 -1215.528859 -1223.088460 -1230.201274 -1132.235824 610 gdb_611 CC1OC1C=O 5.82523 3.246870 2.561930 3.1275 47.64 -0.2601 -0.0431 0.2169 529.1334 0.094493 -306.353871 -306.347682 -306.346738 -306.383531 21.263 -1152.098366 -1158.879856 -1165.399675 -1075.322640 611 gdb_612 CN1CC1C=O 5.71808 3.361030 2.646210 1.4054 51.92 -0.2353 -0.0384 0.1969 527.9410 0.107142 -286.463470 -286.457230 -286.456285 -286.493035 21.853 -1208.601787 -1216.239826 -1223.352013 -1125.028883 612 gdb_613 OC1CC1C=O 7.11842 2.520960 2.101600 4.3878 47.84 -0.2437 -0.0148 0.2289 586.8932 0.095101 -306.355655 -306.349478 -306.348534 -306.385395 21.753 -1153.217842 -1160.006862 -1166.526681 -1076.492317 613 gdb_614 CC1CC1CO 6.93163 2.195230 1.896160 1.3825 57.04 -0.2572 0.0794 0.3366 693.1326 0.142338 -271.614051 -271.606889 -271.605945 -271.644868 25.586 -1451.354271 -1461.080033 -1469.971835 -1348.818673 614 gdb_615 CC1NC1CO 7.16614 2.268310 2.013060 2.3104 53.26 -0.2467 0.0720 0.3186 656.9740 0.131723 -287.660591 -287.653782 -287.652837 -287.691203 24.284 -1331.954368 -1341.012461 -1349.310640 -1235.667505 615 gdb_616 CC1OC1CO 7.62733 2.255300 2.015670 2.0793 49.75 -0.2622 0.0801 0.3423 644.5398 0.118625 -307.543210 -307.536410 -307.535466 -307.573837 23.742 -1270.567673 -1278.742860 -1286.448671 -1181.027786 616 gdb_617 CCC1CC1C 6.69746 2.145480 1.860090 0.1170 64.01 -0.2630 0.0940 0.3570 743.8195 0.165775 -235.694798 -235.687424 -235.686479 -235.725750 26.871 -1638.356973 -1649.727436 -1659.804603 -1522.791151 617 gdb_618 CCC1CC1O 6.86289 2.257260 1.950480 1.2983 56.83 -0.2517 0.0822 0.3338 686.1164 0.142271 -271.617434 -271.610415 -271.609471 -271.647992 25.546 -1453.477134 -1463.292630 -1472.184432 -1350.779011 618 gdb_619 CCC1CN1C 5.66502 2.654600 2.105350 1.2559 60.65 -0.2200 0.0865 0.3065 665.4811 0.154112 -251.726162 -251.719021 -251.718077 -251.756782 25.815 -1509.433994 -1520.061486 -1529.546285 -1400.037212 619 gdb_620 CCC1OC1C 7.38907 2.199030 1.960310 1.7551 57.13 -0.2567 0.0971 0.3538 697.2201 0.141773 -271.622821 -271.615682 -271.614738 -271.653657 25.244 -1456.857525 -1466.597720 -1475.489522 -1354.333849 620 gdb_621 CCN1CC1C 7.05136 2.304460 1.975250 1.1836 61.07 -0.2199 0.0929 0.3128 698.3614 0.153906 -251.729571 -251.722367 -251.721423 -251.760315 25.937 -1511.573172 -1522.161131 -1531.645930 -1402.254202 621 gdb_622 CN1CC1CO 7.39312 2.288210 1.969850 2.1379 53.82 -0.2232 0.0695 0.2927 657.2536 0.130565 -287.644079 -287.637059 -287.636114 -287.674798 24.591 -1321.592940 -1330.518628 -1338.816807 -1225.373220 622 gdb_623 COC1CC1C 6.71147 2.487940 2.110390 0.9946 57.42 -0.2416 0.0930 0.3346 657.4178 0.141831 -271.608843 -271.601738 -271.600794 -271.639467 25.184 -1448.086204 -1457.847734 -1466.739537 -1345.429497 623 gdb_624 COC1CC1O 5.89878 3.017490 2.333520 1.6821 49.79 -0.2289 0.0739 0.3028 577.6746 0.118463 -307.529289 -307.522680 -307.521736 -307.559352 23.699 -1261.832120 -1270.127162 -1277.832972 -1171.938318 624 gdb_625 OCC1CC1O 7.09242 2.321430 1.997370 1.0353 49.80 -0.2500 0.0790 0.3290 634.7594 0.118820 -307.536915 -307.530074 -307.529130 -307.567447 24.284 -1266.617504 -1274.766963 -1282.472774 -1177.018004 625 gdb_626 CC(=O)C1CC1 7.20671 2.617550 2.289420 2.6757 54.41 -0.2425 -0.0086 0.2339 601.0355 0.118794 -270.446608 -270.440064 -270.439120 -270.476956 23.020 -1346.624901 -1354.961358 -1362.667169 -1257.165963 626 gdb_627 CC(=O)C1CN1 7.41334 2.706990 2.328180 2.4621 50.98 -0.2570 -0.0237 0.2334 575.1919 0.107728 -286.486509 -286.480161 -286.479216 -286.516580 21.929 -1223.058967 -1230.629235 -1237.741422 -1139.803583 627 gdb_628 CC(=O)C1CO1 6.85154 2.843940 2.335070 2.0825 46.79 -0.2510 -0.0270 0.2240 553.6096 0.094448 -306.361448 -306.355078 -306.354134 -306.391783 21.502 -1156.853002 -1163.520913 -1170.040731 -1080.500845 628 gdb_629 CC(=O)N1CC1 6.65520 3.123760 2.305320 3.0813 51.15 -0.2455 0.0075 0.2530 562.6793 0.107159 -286.492357 -286.485815 -286.484871 -286.523120 22.044 -1226.728639 -1234.177171 -1241.289986 -1143.907491 629 gdb_630 C1CC1C(=O)N 7.46591 2.714570 2.358070 3.4477 50.64 -0.2454 0.0330 0.2784 567.2524 0.108420 -286.517424 -286.510949 -286.510005 -286.547621 22.773 -1242.458407 -1249.948982 -1257.061797 -1159.282089 630 gdb_631 NC(=O)C1CN1 7.71528 2.804290 2.401240 3.5751 47.16 -0.2521 0.0176 0.2697 541.7218 0.097486 -302.557878 -302.551643 -302.550699 -302.587728 21.626 -1119.239485 -1125.991482 -1132.511300 -1042.222796 631 gdb_632 NC(=O)C1CO1 7.51963 2.904590 2.406330 2.4867 42.90 -0.2507 0.0120 0.2627 523.6706 0.084825 -322.435505 -322.429655 -322.428710 -322.464827 20.679 -1054.720265 -1060.825300 -1066.751495 -984.109815 632 gdb_633 C1CN1C(=O)N 7.06864 3.215660 2.416990 3.0016 47.01 -0.2459 0.0373 0.2831 527.9789 0.097247 -302.558699 -302.552674 -302.551730 -302.588453 21.345 -1119.754670 -1126.638444 -1133.158262 -1042.677740 633 gdb_634 CC(C)C1CC1 5.68330 2.573680 1.963240 0.0271 63.63 -0.2725 0.0939 0.3665 699.4861 0.165637 -235.695309 -235.688050 -235.687106 -235.725942 26.909 -1638.677630 -1650.120257 -1660.198051 -1522.911632 634 gdb_635 CC(C)C1CO1 5.81881 2.780850 2.295930 1.7161 56.23 -0.2618 0.0883 0.3501 620.6879 0.142058 -271.616430 -271.609509 -271.608565 -271.646826 24.967 -1452.847115 -1462.724107 -1471.615909 -1350.047335 635 gdb_636 CC(C)N1CC1 5.80625 2.852490 2.112060 1.0303 60.85 -0.2299 0.0898 0.3196 650.5166 0.153893 -251.731545 -251.724533 -251.723589 -251.761786 25.853 -1512.811875 -1523.520316 -1533.005115 -1403.177267 636 gdb_637 CC(O)C1CC1 6.01713 2.594190 2.005120 1.5102 56.58 -0.2585 0.0791 0.3376 658.5353 0.142089 -271.619912 -271.612845 -271.611901 -271.650485 25.760 -1455.032101 -1464.817477 -1473.709279 -1352.343391 637 gdb_638 CC(O)C1CN1 6.30735 2.769220 2.372690 2.7310 52.97 -0.2355 0.0627 0.2983 593.3138 0.131370 -287.661454 -287.654667 -287.653723 -287.691623 24.483 -1332.495909 -1341.567806 -1349.866613 -1235.931059 638 gdb_639 CC(O)C1CO1 6.45091 2.823830 2.419290 1.5413 49.27 -0.2650 0.0859 0.3510 573.6363 0.118887 -307.545457 -307.539022 -307.538078 -307.575260 23.351 -1271.977686 -1280.381914 -1288.087724 -1181.920732 639 gdb_640 C1CC2(C1)CC2 7.19567 2.945120 2.662140 0.1291 60.62 -0.2618 0.0944 0.3562 568.3062 0.143903 -234.472577 -234.466700 -234.465756 -234.501790 22.515 -1499.253915 -1509.786654 -1518.678457 -1395.967817 640 gdb_641 C1CC12CCO2 7.74808 3.116680 2.807990 1.6374 53.44 -0.2240 0.0811 0.3051 524.6466 0.119866 -270.394284 -270.388609 -270.387665 -270.423475 20.986 -1313.791120 -1322.672883 -1330.378693 -1223.606154 641 gdb_642 C1CC12COC2 7.87479 2.952580 2.682190 1.8251 53.32 -0.2410 0.0696 0.3106 534.4491 0.120166 -270.389803 -270.384161 -270.383217 -270.418893 20.683 -1310.979253 -1319.881723 -1327.587533 -1220.730908 642 gdb_643 C1C2(N1)COC2 8.19150 3.010040 2.715090 1.9279 49.82 -0.2449 0.0588 0.3037 513.7183 0.108945 -286.431160 -286.425701 -286.424756 -286.460065 19.776 -1188.326971 -1196.455095 -1203.567282 -1104.339911 643 gdb_644 C1CC2(C1)CO2 7.69236 3.034730 2.715620 1.8101 53.28 -0.2579 0.0764 0.3343 531.2446 0.120036 -270.399529 -270.393975 -270.393031 -270.428396 20.831 -1317.082405 -1326.040096 -1333.745907 -1226.694126 644 gdb_645 C1C2(CO1)CO2 8.47292 3.051550 2.736800 1.7363 46.16 -0.2554 0.0656 0.3209 497.7555 0.096163 -306.313924 -306.308576 -306.307632 -306.342736 19.054 -1127.031264 -1134.340489 -1140.860308 -1049.723411 645 gdb_646 C1C2CC1C=C2 5.83369 4.678630 4.291880 0.1535 56.94 -0.2223 0.0181 0.2404 430.2843 0.122474 -233.260156 -233.255731 -233.254787 -233.287494 18.431 -1366.300446 -1375.967222 -1383.673033 -1275.208730 646 gdb_647 C1C2OC1C=C2 6.23406 4.838110 4.456960 1.7949 49.13 -0.2346 0.0008 0.2354 397.1306 0.098138 -269.175627 -269.171364 -269.170420 -269.202880 17.166 -1176.924505 -1184.915205 -1191.435023 -1098.894388 647 gdb_648 C1C2CC1CC2 5.27135 4.425990 3.971170 0.0470 59.48 -0.2957 0.0922 0.3879 471.6447 0.146796 -234.491176 -234.486445 -234.485501 -234.518869 19.641 -1510.924955 -1522.176819 -1531.068622 -1406.685043 648 gdb_649 C1C2CC1OC2 5.60754 4.613670 4.234690 1.6503 52.41 -0.2355 0.0984 0.3339 432.4575 0.122543 -270.407057 -270.402557 -270.401612 -270.434586 18.239 -1321.806293 -1331.425378 -1339.130561 -1230.578407 649 gdb_650 C1C2CCC1O2 5.58407 4.587580 4.136520 1.6655 52.01 -0.2427 0.0923 0.3350 437.1490 0.122563 -270.411205 -270.406628 -270.405684 -270.438825 18.387 -1324.409200 -1333.979968 -1341.685778 -1233.238418 650 gdb_651 CC1C2CC1C2 6.86385 3.292960 3.064830 0.1283 60.85 -0.2892 0.1047 0.3939 531.2527 0.144734 -234.447743 -234.442324 -234.441380 -234.476188 21.437 -1483.670357 -1494.490495 -1503.382297 -1379.902331 651 gdb_652 CC1C2CC1O2 7.23422 3.339670 3.080290 1.9930 53.28 -0.2338 0.0894 0.3232 501.5010 0.120022 -270.359564 -270.354228 -270.353283 -270.387995 20.486 -1292.004008 -1301.098496 -1308.803679 -1201.342135 652 gdb_653 OC1C2CC1C2 7.03621 3.452390 3.192790 1.4563 53.19 -0.2526 0.0751 0.3278 484.8841 0.121175 -270.375081 -270.369961 -270.369017 -270.403214 20.256 -1301.741065 -1310.971095 -1318.676906 -1210.892195 653 gdb_654 OC1C2CC1O2 7.45020 3.537160 3.253370 1.8437 46.16 -0.2388 0.0631 0.3019 452.7784 0.096525 -306.286325 -306.281284 -306.280340 -306.314443 19.211 -1109.712643 -1117.214514 -1123.734332 -1031.969298 654 gdb_655 C1COCC=C1 5.08056 4.850850 2.702260 1.1836 54.57 -0.2427 0.0243 0.2671 504.8171 0.121790 -270.435807 -270.430526 -270.429581 -270.464270 19.969 -1339.847177 -1348.976178 -1356.681361 -1249.205384 655 gdb_656 C1CCC=CC1 4.72529 4.537430 2.547780 0.2447 61.37 -0.2343 0.0337 0.2680 552.2096 0.145885 -234.520624 -234.515101 -234.514157 -234.549276 21.521 -1529.403840 -1540.158717 -1549.050520 -1425.765709 656 gdb_657 C1CN=COC1 5.24143 5.031030 2.797550 2.2186 49.97 -0.2453 0.0278 0.2732 479.7591 0.111001 -286.504546 -286.499430 -286.498486 -286.532964 18.772 -1234.377346 -1242.720706 -1249.833521 -1150.084690 657 gdb_658 C1CCCCC1 4.29007 4.288160 2.447090 0.0000 62.98 -0.2913 0.0870 0.3783 593.5711 0.169722 -235.729507 -235.723729 -235.722785 -235.758349 23.005 -1660.137183 -1672.509150 -1682.586945 -1543.247316 658 gdb_659 C1CCOCC1 4.66273 4.485920 2.589710 1.3202 56.25 -0.2429 0.0894 0.3324 545.3620 0.146029 -271.646263 -271.640803 -271.639858 -271.674850 21.275 -1471.567591 -1482.361373 -1491.252548 -1367.632648 659 gdb_660 C1COCCO1 5.07767 4.688740 2.738150 0.0000 49.61 -0.2351 0.0954 0.3304 498.9247 0.122092 -307.560718 -307.555511 -307.554567 -307.589116 19.679 -1281.554101 -1290.728910 -1298.434720 -1190.615496 660 gdb_661 C1COCOC1 4.99775 4.805600 2.750500 1.8428 49.04 -0.2601 0.0912 0.3513 497.6429 0.122388 -307.568767 -307.563615 -307.562671 -307.597128 19.492 -1286.604921 -1295.814243 -1303.520053 -1195.643098 661 gdb_662 C1CC2CCC12 6.13317 3.906340 3.015380 0.1319 59.31 -0.2634 0.0842 0.3476 515.3423 0.144832 -234.470922 -234.465379 -234.464435 -234.500807 20.966 -1498.215388 -1508.957715 -1517.849517 -1395.350975 662 gdb_663 C1CC2OCC12 6.56573 4.116900 3.181370 1.7554 52.42 -0.2393 0.0766 0.3159 472.7184 0.121217 -270.393737 -270.388600 -270.387656 -270.422285 19.228 -1313.447873 -1322.667235 -1330.373046 -1222.859419 663 gdb_664 C1OC2COC12 7.05665 4.318390 3.332790 1.2594 45.53 -0.2484 0.0584 0.3068 432.6079 0.097397 -306.313133 -306.308340 -306.307396 -306.341231 17.525 -1126.534905 -1134.192397 -1140.712216 -1048.779010 664 gdb_665 CC1C2CCC12 5.91086 3.280430 3.200170 0.1799 59.83 -0.2481 0.0932 0.3413 534.5684 0.144219 -234.469383 -234.463580 -234.462636 -234.498209 22.427 -1497.249652 -1507.828826 -1516.720628 -1393.720707 665 gdb_666 CC1C2COC12 6.35478 3.464440 3.319170 1.6332 52.65 -0.2325 0.0823 0.3148 493.3705 0.120159 -270.384937 -270.379379 -270.378435 -270.413623 20.810 -1307.925794 -1316.880975 -1324.586785 -1217.423936 666 gdb_667 OC1C2CCC12 6.04615 3.500390 3.424720 1.3959 52.57 -0.2452 0.0769 0.3221 485.3740 0.120797 -270.394458 -270.388966 -270.388022 -270.422979 21.070 -1313.900307 -1322.896904 -1330.602714 -1223.294910 667 gdb_668 OC1C2COC12 6.48448 3.759610 3.558880 1.6786 45.07 -0.2374 0.0597 0.2971 442.4333 0.096937 -306.308471 -306.303390 -306.302446 -306.336660 19.197 -1123.609458 -1131.086228 -1137.606046 -1045.910666 668 gdb_669 C1C2CC=CC12 6.33505 4.500610 3.198250 0.2073 57.35 -0.2245 0.0251 0.2495 467.6418 0.122084 -233.293627 -233.288816 -233.287872 -233.321386 19.325 -1387.303800 -1396.728357 -1404.434168 -1296.476265 669 gdb_670 C1C2OC=NC12 7.07853 5.032260 3.559180 1.5227 45.26 -0.2458 0.0150 0.2608 400.9456 0.086946 -285.279992 -285.275658 -285.274714 -285.307405 16.529 -1093.810310 -1100.867277 -1106.794099 -1022.257969 670 gdb_671 C1C=CC2NC12 6.50302 4.643740 3.245900 1.4999 53.83 -0.2299 0.0171 0.2470 448.9341 0.110660 -249.332005 -249.327330 -249.326385 -249.359675 18.523 -1262.782169 -1271.402887 -1278.515075 -1178.276159 671 gdb_672 C1C=CC2OC12 6.57145 4.784380 3.305690 1.8478 49.74 -0.2454 0.0022 0.2477 431.9465 0.097836 -269.215705 -269.211119 -269.210174 -269.243333 17.799 -1202.073811 -1209.861825 -1216.381016 -1124.279010 672 gdb_673 C1C2CCCC12 5.54659 4.217410 3.101850 0.1741 59.15 -0.2611 0.0913 0.3524 507.8818 0.146218 -234.503085 -234.497918 -234.496974 -234.531247 20.793 -1518.397960 -1529.376230 -1538.268032 -1414.452349 673 gdb_674 C1C2CCOC12 5.93670 4.464060 3.254470 1.3987 51.92 -0.2271 0.0914 0.3186 466.8514 0.121999 -270.417842 -270.412868 -270.411924 -270.445903 19.348 -1328.573977 -1337.895624 -1345.601434 -1237.679926 674 gdb_675 C1C2COCC12 6.05816 4.417570 3.288240 1.5611 52.46 -0.2482 0.0925 0.3407 464.1143 0.122247 -270.422403 -270.417487 -270.416543 -270.450398 19.082 -1331.436046 -1340.794088 -1348.499898 -1240.500579 675 gdb_676 C1C2OCOC12 6.42281 4.724620 3.442120 1.0590 44.80 -0.2313 0.0896 0.3209 425.5561 0.097684 -306.334850 -306.330075 -306.329131 -306.362777 17.914 -1140.162518 -1147.831305 -1154.351124 -1062.299318 676 gdb_677 C1CC2OC2C1 5.70900 4.532560 3.231190 1.8302 52.03 -0.2561 0.0972 0.3533 469.3823 0.121940 -270.430832 -270.425853 -270.424909 -270.458919 19.278 -1336.725319 -1346.043828 -1353.749639 -1245.847583 677 gdb_678 C1OCC2NC12 6.23318 4.541570 3.292140 2.8893 49.31 -0.2391 0.0757 0.3149 447.8562 0.110626 -286.460642 -286.455788 -286.454844 -286.488660 18.366 -1206.827191 -1215.334958 -1222.447773 -1122.283531 678 gdb_679 C1OCC2OC12 6.30588 4.679920 3.351050 2.2543 45.53 -0.2557 0.0964 0.3521 430.9118 0.097778 -306.344083 -306.339320 -306.338376 -306.372064 17.597 -1145.956308 -1153.632626 -1160.152444 -1068.126995 679 gdb_680 N=C1OC2CC12 8.93185 3.588470 2.977650 2.6904 47.76 -0.2622 0.0182 0.2804 453.9067 0.085607 -285.255563 -285.250809 -285.249865 -285.283461 17.951 -1078.480893 -1085.274305 -1091.201128 -1007.232894 680 gdb_681 O=C1CC2CC12 7.92922 3.486350 2.829360 3.2426 50.48 -0.2407 -0.0079 0.2329 478.8605 0.097002 -269.221561 -269.216562 -269.215618 -269.249768 18.866 -1205.748503 -1213.277356 -1219.797175 -1128.317030 681 gdb_682 O=C1CC2CN12 7.87898 3.802420 3.006350 3.8131 46.41 -0.2500 -0.0123 0.2378 448.6348 0.085415 -285.267165 -285.262300 -285.261356 -285.295230 17.971 -1085.761252 -1092.485011 -1098.411834 -1014.618047 682 gdb_683 O=C1CC2NC12 8.20591 3.536430 2.860850 3.6910 46.97 -0.2405 -0.0181 0.2224 461.2780 0.085259 -285.253877 -285.248957 -285.248013 -285.282045 18.256 -1077.422913 -1084.112159 -1090.038981 -1006.344341 683 gdb_684 O=C1CC2OC12 8.31088 3.610270 2.909400 2.7712 43.08 -0.2489 -0.0310 0.2179 444.2643 0.072489 -305.134491 -305.129673 -305.128729 -305.162619 17.466 -1014.778062 -1020.642761 -1025.976587 -950.411954 684 gdb_685 O=C1CN2CC12 8.52805 3.520520 2.897720 2.1794 47.14 -0.2495 -0.0245 0.2250 458.1637 0.085331 -285.255880 -285.251056 -285.250112 -285.283910 17.900 -1078.679813 -1085.429300 -1091.356123 -1007.514645 685 gdb_686 O=C1NC2CC12 8.48055 3.582110 2.967810 3.7175 46.67 -0.2475 0.0085 0.2561 453.1664 0.086125 -285.279236 -285.274480 -285.273536 -285.307131 17.968 -1093.335914 -1100.128071 -1106.054894 -1022.086032 686 gdb_687 O=C1OC2CC12 9.08323 3.621210 3.020050 4.1654 42.62 -0.2803 -0.0009 0.2794 436.8630 0.073601 -305.159206 -305.154609 -305.153665 -305.187032 16.913 -1030.286947 -1036.290325 -1041.624152 -965.731331 687 gdb_688 CC1CC2CC12 6.26967 3.387810 2.821390 0.2782 59.74 -0.2504 0.0931 0.3435 545.8830 0.143977 -234.470813 -234.465000 -234.464056 -234.499640 22.557 -1498.146990 -1508.719889 -1517.611691 -1394.618672 688 gdb_689 CC1CC2OC12 6.51241 3.588870 2.966500 1.8181 52.62 -0.2504 0.0893 0.3397 504.2055 0.119783 -270.394309 -270.388733 -270.387789 -270.422993 21.008 -1313.806808 -1322.750694 -1330.456504 -1223.303695 689 gdb_690 CC1OC2CC12 6.83781 3.521990 3.001100 1.6252 52.69 -0.2317 0.0887 0.3204 503.2217 0.119810 -270.389386 -270.383858 -270.382914 -270.417957 21.073 -1310.717581 -1319.691588 -1327.397398 -1220.143560 690 gdb_691 OC1CC2CC12 6.44379 3.587240 2.949440 1.4055 52.75 -0.2500 0.0768 0.3269 499.0357 0.120540 -270.396464 -270.390923 -270.389979 -270.425102 21.241 -1315.159090 -1324.124939 -1331.830749 -1224.627112 691 gdb_692 OC1CC2NC12 6.47529 3.788610 3.090720 2.6703 49.06 -0.2377 0.0756 0.3133 471.5514 0.109636 -286.438448 -286.433283 -286.432339 -286.466745 19.981 -1192.900257 -1201.212868 -1208.325683 -1108.531672 692 gdb_693 OC1CC2OC12 6.64811 3.825040 3.129550 1.9201 45.31 -0.2521 0.0773 0.3294 456.2711 0.096669 -306.320451 -306.315325 -306.314380 -306.348781 19.349 -1131.127016 -1138.575547 -1145.094738 -1053.516702 693 gdb_694 OC1CN2CC12 6.88853 3.571390 3.005810 1.7907 49.20 -0.2350 0.0621 0.2971 480.0539 0.108991 -286.432515 -286.427104 -286.426159 -286.461069 20.301 -1189.177246 -1197.335490 -1204.447677 -1104.969930 694 gdb_695 C1C2C3CC2C13 8.06963 4.055350 4.055350 0.0000 57.31 -0.2893 0.1064 0.3958 432.3178 0.121716 -233.217482 -233.213109 -233.212165 -233.244779 17.897 -1339.522127 -1349.221534 -1356.927344 -1248.404683 695 gdb_696 C1C2C3CN2C13 8.31313 4.250970 4.222230 1.6815 53.69 -0.2293 0.0946 0.3240 410.3314 0.109902 -249.248680 -249.244386 -249.243442 -249.275913 17.197 -1210.494981 -1219.354781 -1226.467596 -1125.714750 696 gdb_697 C1C2C3OC2C13 8.56689 4.196700 4.117340 1.8496 49.26 -0.2321 0.0778 0.3099 399.7024 0.097292 -269.129580 -269.125375 -269.124431 -269.156785 16.757 -1148.029598 -1156.056693 -1162.576512 -1069.969361 697 gdb_698 N1C2C3NC2C13 8.63601 4.174750 4.174360 1.5668 49.54 -0.2251 0.0625 0.2876 396.1319 0.098890 -265.283843 -265.279706 -265.278762 -265.310999 16.494 -1083.955909 -1092.025047 -1098.544866 -1005.504734 698 gdb_699 N1C2C3OC2C13 8.86630 4.232870 4.199800 1.4437 45.55 -0.2396 0.0534 0.2929 381.9380 0.085719 -285.160699 -285.156611 -285.155667 -285.187831 16.085 -1018.952879 -1026.164213 -1032.091035 -947.224208 699 gdb_700 O1C2C3OC2C13 9.10592 4.260400 4.260400 0.0000 41.73 -0.2495 0.0447 0.2942 367.7712 0.072528 -305.036659 -305.032628 -305.031683 -305.063763 15.634 -953.387601 -959.746150 -965.079349 -888.378924 700 gdb_701 C1CC1C2CC2 9.20498 2.242910 2.013310 0.0000 60.97 -0.2473 0.0925 0.3399 665.6195 0.143702 -234.469389 -234.463258 -234.462314 -234.499031 23.140 -1497.253417 -1507.626768 -1516.518571 -1394.236519 701 gdb_702 C1CC1C1CO1 10.07023 2.282830 2.062990 1.8416 53.86 -0.2596 0.0938 0.3534 624.9793 0.119787 -270.392715 -270.386836 -270.385891 -270.422223 21.360 -1312.806559 -1321.560309 -1329.265492 -1222.820513 702 gdb_703 C1CC1N2CC2 8.24798 2.661530 2.594890 1.0782 56.86 -0.2188 0.0925 0.3114 568.5492 0.132005 -250.500016 -250.494143 -250.493199 -250.529300 22.080 -1367.867964 -1377.514032 -1385.812838 -1271.003792 703 gdb_704 C1NC1C1CN1 8.59504 2.645850 2.631130 2.8886 53.03 -0.2328 0.0704 0.3032 550.0663 0.121976 -266.553159 -266.547497 -266.546553 -266.582241 20.774 -1252.611503 -1261.500795 -1269.206606 -1161.997948 704 gdb_705 C1NC1C1CO1 10.64531 2.297270 2.081540 2.6444 50.31 -0.2493 0.0746 0.3238 605.2204 0.108598 -286.432042 -286.426314 -286.425370 -286.461426 20.405 -1188.880434 -1196.839758 -1203.952573 -1105.193951 705 gdb_706 C1OC1C1CO1 8.58988 2.857010 2.766390 1.9030 45.96 -0.2647 0.0726 0.3373 507.0283 0.096139 -306.313590 -306.308102 -306.307158 -306.342630 19.299 -1126.821676 -1134.043050 -1140.562868 -1049.656895 706 gdb_707 C1C2C1C1CC21 7.40640 3.882620 3.778020 0.3390 55.33 -0.2073 0.0868 0.2941 449.4946 0.121076 -233.219124 -233.214384 -233.213440 -233.246700 19.575 -1340.552497 -1350.021608 -1357.727418 -1249.610127 707 gdb_708 C1C2C1C1NC21 7.55510 4.049590 3.934460 1.6601 52.06 -0.2059 0.0799 0.2857 426.3704 0.109564 -249.259410 -249.254832 -249.253888 -249.286862 18.749 -1217.228153 -1225.909740 -1233.022555 -1132.585347 708 gdb_709 C1C2C1C1OC21 7.66602 4.162920 4.022960 1.8604 48.16 -0.2318 0.0634 0.2952 409.0780 0.096880 -269.144656 -269.140183 -269.139239 -269.172057 17.954 -1157.489924 -1165.348846 -1171.868665 -1079.552678 709 gdb_710 C1C2C1N1CC21 7.69936 4.039330 3.919270 1.5349 52.00 -0.2206 0.0711 0.2917 427.1373 0.109407 -249.257629 -249.253018 -249.252074 -249.285119 18.623 -1216.110559 -1224.771439 -1231.884253 -1131.491598 710 gdb_711 N1C2C1C1NC21 7.83461 4.132880 3.978470 2.8506 48.92 -0.2009 0.0708 0.2717 409.7592 0.097677 -265.289023 -265.284536 -265.283592 -265.316426 18.091 -1087.206406 -1095.055916 -1101.575734 -1008.910225 711 gdb_712 N1C2C1C1OC21 7.96507 4.253050 4.069140 3.3094 44.98 -0.2233 0.0552 0.2785 392.5089 0.085037 -285.174014 -285.169639 -285.168695 -285.201360 17.268 -1027.308162 -1034.339400 -1040.266222 -955.713777 712 gdb_713 O1C2C1C1OC21 8.11323 4.369270 4.152080 3.1711 41.15 -0.2560 0.0396 0.2955 376.0072 0.072361 -305.057353 -305.053089 -305.052145 -305.084646 16.443 -966.373273 -972.585612 -977.919438 -901.483194 713 gdb_714 C1C2C3C1CN23 6.17540 5.442780 4.330780 1.7558 52.12 -0.2359 0.0934 0.3294 400.0483 0.110586 -249.280474 -249.276201 -249.275257 -249.307696 17.203 -1230.446003 -1239.318980 -1246.431794 -1145.658869 714 gdb_715 C1C2C3CC1C23 5.97304 5.249700 4.165780 0.2808 55.83 -0.2442 0.1074 0.3515 420.7831 0.122208 -233.242250 -233.237852 -233.236908 -233.269547 18.147 -1355.064270 -1364.747989 -1372.453799 -1263.946826 715 gdb_716 C1C2C3CC1N23 6.30002 5.368870 4.248850 1.6922 52.04 -0.2409 0.0905 0.3314 402.5187 0.110858 -249.292101 -249.287806 -249.286862 -249.319353 17.150 -1237.742050 -1246.601222 -1253.714036 -1152.973741 716 gdb_717 C1C2C3CN1C23 6.18567 5.559000 4.350230 1.6597 52.16 -0.2238 0.0883 0.3121 397.6097 0.110471 -249.269471 -249.265191 -249.264247 -249.296680 17.297 -1223.541521 -1232.410106 -1239.522920 -1138.746230 717 gdb_718 C1C2C3OC1C23 6.29327 5.523090 4.391330 1.7566 48.29 -0.2298 0.0840 0.3137 384.9781 0.097855 -269.154939 -269.150758 -269.149814 -269.182103 16.780 -1163.942599 -1171.984754 -1178.504573 -1085.856634 718 gdb_719 C12C3C1C1C2C31 6.96309 5.385450 5.385240 0.0001 51.49 -0.2242 0.0850 0.3092 362.9129 0.097379 -231.975652 -231.971606 -231.970662 -232.002516 16.700 -1188.114245 -1196.241742 -1202.761561 -1110.096051 719 gdb_720 C12C3C1N1C2C31 7.20593 5.646020 5.530850 1.9051 47.50 -0.2152 0.0669 0.2821 344.2262 0.085878 -248.018573 -248.014653 -248.013709 -248.045371 15.652 -1066.443388 -1073.760770 -1079.687593 -994.761152 720 gdb_721 c1ccnnc1 6.27422 5.986760 3.063560 3.9853 48.99 -0.2329 -0.0503 0.1826 412.1508 0.076104 -264.226909 -264.222683 -264.221738 -264.254291 15.478 -1048.571932 -1054.808116 -1060.141315 -983.633535 721 gdb_722 c1cnnnc1 6.37607 6.291570 3.166770 4.7530 45.02 -0.2556 -0.0696 0.1860 391.8571 0.063368 -280.248350 -280.244113 -280.243169 -280.275768 14.974 -913.422181 -918.762282 -923.503113 -854.883749 722 gdb_723 c1nncnn1 6.85315 6.343800 3.294320 0.0004 41.23 -0.2475 -0.1121 0.1355 369.6437 0.051463 -296.285473 -296.281268 -296.280324 -296.312924 14.117 -788.113026 -792.584028 -796.731862 -735.972676 723 gdb_724 c1ncnnn1 6.76114 6.457230 3.302850 2.5272 40.74 -0.2631 -0.1005 0.1627 369.0790 0.051491 -296.296482 -296.292265 -296.291321 -296.323929 14.143 -795.021273 -799.484744 -803.632579 -742.878412 724 gdb_725 c1cnnnn1 6.64966 6.416920 3.265610 4.3800 41.36 -0.2639 -0.0979 0.1660 372.8252 0.050401 -296.265627 -296.261303 -296.260359 -296.293176 14.620 -775.659482 -780.055810 -784.203645 -723.580628 725 gdb_726 Cc1ccn[nH]1 9.07138 3.476430 2.553270 2.6766 51.32 -0.2317 0.0260 0.2577 501.8132 0.098760 -265.440660 -265.435164 -265.434220 -265.469825 19.333 -1182.359988 -1189.576341 -1196.096160 -1105.169478 726 gdb_727 Cc1ccno1 9.28026 3.564360 2.617160 3.1194 48.06 -0.2527 -0.0071 0.2456 483.7794 0.085580 -285.293918 -285.288674 -285.287730 -285.322634 18.293 -1102.549001 -1109.034934 -1114.961756 -1031.814304 727 gdb_728 Cc1cnn[nH]1 9.49204 3.505300 2.601510 4.8091 47.65 -0.2510 0.0018 0.2527 483.3848 0.086723 -281.476832 -281.471555 -281.470611 -281.505590 18.283 -1056.454072 -1062.918670 -1068.845492 -985.385540 728 gdb_729 Cc1cnno1 9.75353 3.573690 2.658660 4.0664 44.67 -0.2707 -0.0356 0.2351 466.4947 0.073075 -301.335636 -301.330443 -301.329499 -301.364219 17.830 -980.123250 -985.752006 -991.085832 -915.682468 729 gdb_730 Cc1c[nH]nc1 9.10398 3.380840 2.503550 2.2444 51.05 -0.2321 0.0280 0.2601 508.6768 0.098771 -265.437885 -265.432390 -265.431446 -265.467001 19.376 -1180.618650 -1187.835631 -1194.355450 -1103.397393 730 gdb_731 Cc1c[nH]nn1 9.39394 3.546350 2.616170 4.1169 47.56 -0.2499 0.0027 0.2526 482.4411 0.086525 -281.476938 -281.471586 -281.470642 -281.506126 18.403 -1056.520588 -1062.938123 -1068.864945 -985.721885 731 gdb_732 Cc1cnoc1 9.19620 3.398210 2.520100 3.2522 47.40 -0.2549 -0.0080 0.2470 496.1172 0.085710 -285.288405 -285.283174 -285.282230 -285.317103 18.255 -1099.089544 -1105.583634 -1111.510457 -1028.343551 732 gdb_733 Cc1conn1 9.36373 3.566330 2.624770 3.6981 44.18 -0.2697 -0.0371 0.2326 471.3661 0.073073 -301.332569 -301.327367 -301.326423 -301.361273 17.814 -978.198680 -983.821788 -989.155614 -913.833827 733 gdb_734 Cc1[nH]ncn1 9.44739 3.637960 2.670330 3.1055 46.94 -0.2565 0.0110 0.2675 474.9449 0.087311 -281.505078 -281.499734 -281.498790 -281.534576 18.063 -1074.178691 -1080.601246 -1086.528068 -1003.574516 734 gdb_735 Cc1ncno1 9.67338 3.727950 2.736730 1.8949 43.55 -0.2874 -0.0235 0.2639 457.4821 0.074104 -301.359287 -301.354167 -301.353223 -301.388116 17.122 -994.964465 -1000.639029 -1005.972856 -930.678051 735 gdb_736 Cc1cc[nH]n1 8.97305 3.516440 2.566590 1.9119 51.26 -0.2393 0.0296 0.2689 500.7111 0.098676 -265.440996 -265.435575 -265.434630 -265.469779 19.456 -1182.570831 -1189.834248 -1196.353439 -1105.140613 736 gdb_737 Cc1nc[nH]n1 9.32124 3.687800 2.686340 2.3091 47.01 -0.2566 0.0134 0.2700 473.5053 0.087309 -281.504745 -281.499538 -281.498594 -281.533357 18.130 -1073.969731 -1080.478254 -1086.405077 -1002.809583 737 gdb_738 Cc1cn[nH]n1 9.45338 3.551630 2.623730 0.5006 47.14 -0.2584 0.0012 0.2596 481.1012 0.087282 -281.482952 -281.477670 -281.476726 -281.511891 18.120 -1060.294427 -1066.755887 -1072.682710 -989.339475 738 gdb_739 Cc1n[nH]nn1 9.77353 3.718340 2.739330 2.0655 43.44 -0.2882 -0.0242 0.2640 456.0168 0.075037 -297.523580 -297.518433 -297.517488 -297.552550 17.141 -937.184691 -942.841685 -948.174884 -872.626566 739 gdb_740 Cc1ccon1 9.19708 3.522820 2.588130 2.8649 47.54 -0.2618 -0.0052 0.2566 487.3888 0.085647 -285.292217 -285.287050 -285.286106 -285.320703 18.326 -1101.481608 -1108.015859 -1113.942682 -1030.602584 740 gdb_741 Cc1ncon1 9.57415 3.686050 2.706100 1.0701 43.30 -0.2916 -0.0228 0.2687 460.9254 0.074202 -301.357553 -301.352551 -301.351607 -301.385939 17.130 -993.876365 -999.624975 -1004.958801 -929.311964 741 gdb_742 Cc1cnon1 9.49364 3.552710 2.627500 3.7027 43.87 -0.3017 -0.0417 0.2600 471.0874 0.073559 -301.316399 -301.311329 -301.310385 -301.344913 17.396 -968.051859 -973.757799 -979.091625 -903.567779 742 gdb_743 Cc1nnon1 9.72565 3.725810 2.739700 2.7404 40.37 -0.3198 -0.0698 0.2500 446.7216 0.061106 -317.361117 -317.356099 -317.355155 -317.389628 16.782 -847.508635 -852.358025 -857.098855 -789.400047 743 gdb_744 Cn1cccn1 9.00530 3.729590 2.682280 2.2871 51.67 -0.2378 0.0247 0.2625 484.7442 0.098746 -265.433051 -265.427628 -265.426683 -265.462467 18.727 -1177.585272 -1184.847434 -1191.366625 -1100.552267 744 gdb_745 Cn1ccnn1 9.46656 3.763030 2.739470 4.4580 47.81 -0.2576 0.0014 0.2591 465.9140 0.086738 -281.469893 -281.464690 -281.463746 -281.498675 17.769 -1052.099787 -1058.610821 -1064.537643 -981.046316 745 gdb_746 Cn1cncn1 9.51162 3.776550 2.750150 3.1995 47.14 -0.2624 0.0091 0.2716 463.9201 0.087600 -281.495234 -281.490084 -281.489140 -281.523946 17.404 -1068.001493 -1074.545784 -1080.472607 -996.904096 746 gdb_747 Cn1cnnc1 9.51550 3.653720 2.685140 5.9568 46.86 -0.2491 0.0168 0.2659 471.1624 0.086813 -281.482892 -281.477525 -281.476581 -281.512576 17.816 -1060.256777 -1066.664899 -1072.591721 -989.769318 747 gdb_748 Cn1cnnn1 9.84085 3.802490 2.791360 5.7041 43.54 -0.2827 -0.0149 0.2678 448.3989 0.074633 -297.510804 -297.505584 -297.504640 -297.540700 16.822 -929.167637 -934.778822 -940.112648 -865.190584 748 gdb_749 Cn1nccn1 9.28884 3.900830 2.796310 0.4905 47.91 -0.2587 -0.0011 0.2577 460.0451 0.087299 -281.476967 -281.471735 -281.470791 -281.506215 17.470 -1056.538786 -1063.031621 -1068.958444 -985.777733 749 gdb_750 Cn1ncnn1 9.81413 3.928880 2.856470 2.7916 43.90 -0.2907 -0.0245 0.2662 441.7219 0.075306 -297.516418 -297.511409 -297.510464 -297.545036 16.511 -932.690472 -938.434062 -943.767261 -867.911463 750 gdb_751 Cn1nnnn1 10.19566 3.958130 2.903820 4.7538 40.22 -0.3198 -0.0474 0.2723 426.1476 0.062337 -313.537245 -313.532152 -313.531208 -313.567192 15.918 -797.155431 -801.957130 -806.697960 -739.587755 751 gdb_752 N=C1NC=NO1 9.50387 3.977420 2.803950 3.3378 41.36 -0.2313 -0.0026 0.2287 427.0036 0.063044 -317.396153 -317.391436 -317.390492 -317.424066 16.918 -869.494041 -874.532310 -879.273141 -811.010202 752 gdb_753 N=C1NN=NN1 9.82355 3.909750 2.796680 1.4387 41.35 -0.2243 -0.0198 0.2045 426.0399 0.063337 -313.554802 -313.549799 -313.548855 -313.582997 17.538 -808.172606 -813.030781 -817.771611 -749.505535 753 gdb_754 N=C1OC=NO1 9.71668 4.116480 2.891500 1.7372 37.52 -0.2634 -0.0221 0.2413 408.4841 0.050594 -337.265273 -337.260902 -337.259958 -337.292965 15.318 -799.636601 -804.003436 -808.151271 -747.751647 754 gdb_755 N=C1ON=NO1 10.15434 4.124800 2.933270 1.3883 34.59 -0.2947 -0.0759 0.2189 394.0664 0.037566 -353.269456 -353.265112 -353.264168 -353.297148 14.861 -653.657300 -657.151898 -660.706736 -608.149720 755 gdb_756 c1cn[nH]c1N 9.26884 3.609600 2.610730 3.3850 47.71 -0.2060 0.0380 0.2440 473.2325 0.087866 -281.485530 -281.480242 -281.479298 -281.513921 19.271 -1061.912145 -1068.369841 -1074.296663 -990.613318 756 gdb_757 c1cnoc1N 9.47028 3.731480 2.682990 3.8286 44.81 -0.2180 0.0127 0.2307 454.2223 0.074800 -301.343578 -301.338618 -301.337674 -301.371585 18.261 -985.106926 -990.881892 -996.215718 -920.304699 757 gdb_758 c1c([nH]nn1)N 9.71187 3.644880 2.662380 5.3830 44.26 -0.2234 0.0126 0.2360 454.6522 0.075741 -297.520999 -297.515908 -297.514964 -297.549226 18.253 -935.565091 -941.257225 -946.591051 -870.540726 758 gdb_759 c1c(onn1)N 9.94981 3.719270 2.711960 5.0217 41.95 -0.2338 -0.0171 0.2167 438.4749 0.061867 -317.386479 -317.381399 -317.380455 -317.414547 18.297 -863.423519 -868.234003 -872.974833 -805.036944 759 gdb_760 c1c(cn[nH]1)N 9.31893 3.505170 2.555410 2.6547 47.66 -0.1956 0.0301 0.2257 479.6864 0.087859 -281.480583 -281.475278 -281.474334 -281.509007 19.370 -1058.807858 -1065.254886 -1071.181708 -987.529739 760 gdb_761 c1c(nn[nH]1)N 9.64217 3.697190 2.682240 4.0185 44.30 -0.2126 0.0044 0.2170 452.8301 0.075973 -297.523583 -297.518606 -297.517662 -297.551630 18.150 -937.186574 -942.950244 -948.284071 -872.049257 761 gdb_762 c1c(con1)N 9.42742 3.525720 2.574550 3.9291 44.15 -0.2186 -0.0048 0.2138 467.0228 0.074853 -301.330754 -301.325742 -301.324798 -301.358946 18.119 -977.059751 -982.802086 -988.135912 -912.373613 762 gdb_763 c1c(nno1)N 9.69666 3.721090 2.697640 4.0976 40.94 -0.2311 -0.0346 0.1965 441.0120 0.062456 -317.377404 -317.372496 -317.371552 -317.405485 17.458 -857.728874 -862.647290 -867.388120 -799.350457 763 gdb_764 c1nc([nH]n1)N 9.66876 3.808160 2.741840 3.6291 43.39 -0.2268 0.0283 0.2550 445.3236 0.076735 -297.554699 -297.549748 -297.548803 -297.582689 17.921 -956.712144 -962.492129 -967.825328 -891.539059 764 gdb_765 c1nc(on1)N 9.86886 3.934520 2.817310 3.0643 40.19 -0.2475 0.0015 0.2490 427.0676 0.063595 -317.413890 -317.409159 -317.408214 -317.441698 17.011 -880.624168 -885.653652 -890.393855 -822.074441 765 gdb_766 c1c[nH]nc1N 9.17106 3.665350 2.628200 1.7832 47.71 -0.2006 0.0347 0.2353 471.2006 0.088014 -281.489179 -281.484030 -281.483086 -281.517285 19.284 -1064.201926 -1070.746845 -1076.673667 -992.724258 766 gdb_767 c1[nH]nc(n1)N 9.53874 3.869750 2.760250 1.9435 43.50 -0.2143 0.0189 0.2332 443.4355 0.076774 -297.555801 -297.550925 -297.549981 -297.583688 17.915 -957.403659 -963.230708 -968.564534 -892.165941 767 gdb_768 c1c(n[nH]n1)N 9.67915 3.708090 2.689800 1.5250 43.82 -0.2181 0.0060 0.2241 451.4203 0.076571 -297.530335 -297.525359 -297.524415 -297.558364 18.020 -941.423515 -947.187812 -952.521639 -876.274903 768 gdb_769 c1(n[nH]nn1)N 10.01649 3.909580 2.818850 2.3205 40.14 -0.2385 -0.0191 0.2194 425.7517 0.064539 -313.573888 -313.569150 -313.568206 -313.601700 16.955 -820.149243 -825.173707 -829.914538 -761.241836 769 gdb_770 c1conc1N 9.39312 3.678780 2.651770 3.1792 44.10 -0.2328 0.0029 0.2357 457.8147 0.075090 -301.341304 -301.336451 -301.335506 -301.369230 17.997 -983.679971 -989.522080 -994.855279 -918.826916 770 gdb_771 c1nc(no1)N 9.79231 3.875000 2.782260 1.8006 39.90 -0.2447 -0.0138 0.2309 430.7491 0.063710 -317.409527 -317.404846 -317.403902 -317.437319 16.859 -877.886346 -882.947206 -887.688037 -819.326579 771 gdb_772 c1c(non1)N 9.71106 3.715230 2.694930 4.3899 40.64 -0.2516 -0.0343 0.2173 441.3213 0.062933 -317.364547 -317.359794 -317.358850 -317.392436 17.141 -849.660991 -854.676671 -859.417501 -791.162092 772 gdb_773 c1(nnon1)N 10.00708 3.922570 2.823460 3.6429 37.11 -0.2663 -0.0625 0.2038 416.0147 0.050629 -333.411326 -333.406666 -333.405722 -333.439115 16.477 -730.411063 -734.595921 -738.743755 -678.226787 773 gdb_774 c1[nH]c(=O)[nH]n1 9.51486 3.938190 2.785340 2.7251 39.58 -0.2283 0.0138 0.2421 424.7483 0.064276 -317.447668 -317.442980 -317.442036 -317.475538 16.736 -901.820167 -906.876634 -911.617465 -843.309345 774 gdb_775 c1[nH]c(=O)on1 9.67134 4.039340 2.849300 5.0233 36.38 -0.2655 -0.0128 0.2527 409.3135 0.051290 -337.302324 -337.297902 -337.296958 -337.330027 15.501 -822.886437 -827.221269 -831.369104 -771.008386 775 gdb_776 c1(=O)[nH]nn[nH]1 9.96320 3.975530 2.841650 0.3207 36.40 -0.2610 -0.0285 0.2325 407.6505 0.051932 -333.464063 -333.459537 -333.458592 -333.491833 15.761 -763.504005 -767.772949 -771.920156 -711.307807 776 gdb_777 c1(=O)[nH]nno1 10.15858 4.074930 2.908310 2.9250 33.27 -0.2987 -0.0590 0.2397 392.3951 0.038735 -353.321142 -353.316780 -353.315835 -353.348826 14.809 -686.090730 -689.574033 -693.128244 -640.578130 777 gdb_778 c1noc(=O)o1 9.89124 4.179250 2.937920 3.3641 32.83 -0.2998 -0.0327 0.2672 391.4571 0.038724 -357.171724 -357.167571 -357.166627 -357.199275 14.093 -753.204700 -756.819780 -760.374618 -707.968831 778 gdb_779 c1(=O)onno1 10.34972 4.189950 2.982520 1.0079 30.02 -0.3348 -0.0880 0.2469 377.0208 0.025718 -373.173910 -373.169790 -373.168845 -373.201448 13.622 -605.972264 -608.718871 -611.680085 -567.105611 779 gdb_780 c1cn[nH]c1O 9.38962 3.686040 2.646940 2.8587 43.41 -0.2185 0.0394 0.2580 453.3207 0.075424 -301.363590 -301.358611 -301.357667 -301.391634 18.193 -997.664636 -1003.427679 -1008.761506 -932.885627 780 gdb_781 c1c(cn[nH]1)O 9.42952 3.563360 2.586090 0.8594 43.61 -0.2132 0.0237 0.2369 460.0724 0.075398 -301.357437 -301.352423 -301.351479 -301.385553 18.266 -993.803574 -999.544653 -1004.878480 -929.069745 781 gdb_782 c1c(nn[nH]1)O 9.78282 3.773890 2.723320 2.8417 40.29 -0.2326 -0.0042 0.2284 432.8267 0.063735 -317.402836 -317.398234 -317.397290 -317.430570 16.777 -873.687683 -878.798117 -883.538947 -815.091520 782 gdb_783 c1nc([nH]n1)O 9.81968 3.893190 2.787890 2.1239 39.16 -0.2453 0.0250 0.2703 425.5430 0.064546 -317.434422 -317.429848 -317.428904 -317.462134 16.463 -893.508183 -898.636186 -903.377017 -834.898214 783 gdb_784 c1c[nH]nc1O 9.29881 3.739930 2.667200 2.1199 43.57 -0.2207 0.0271 0.2478 451.1913 0.075725 -301.369263 -301.364445 -301.363501 -301.397117 17.982 -1001.224495 -1007.088567 -1012.422393 -936.326259 784 gdb_785 c1[nH]nc(n1)O 9.69787 3.942390 2.802940 2.8755 39.40 -0.2392 0.0082 0.2475 424.4139 0.064531 -317.433049 -317.428506 -317.427562 -317.460725 16.443 -892.646613 -897.794069 -902.534900 -834.014054 785 gdb_786 c1c(n[nH]n1)O 9.81669 3.780900 2.729600 1.2703 39.79 -0.2405 -0.0028 0.2377 431.8180 0.064229 -317.408548 -317.403907 -317.402963 -317.436318 16.703 -877.272015 -882.357975 -887.098806 -818.698442 786 gdb_787 c1(n[nH]nn1)O 10.18544 3.982780 2.863200 0.8171 36.17 -0.2690 -0.0312 0.2378 406.9969 0.052337 -333.449362 -333.444983 -333.444039 -333.476952 15.375 -754.278996 -758.640183 -762.788018 -701.969845 787 gdb_788 c1conc1O 9.52134 3.753180 2.692020 1.6519 40.10 -0.2581 -0.0063 0.2518 438.1162 0.062841 -321.219665 -321.215152 -321.214207 -321.247368 16.549 -919.621342 -924.788251 -929.528454 -861.365917 788 gdb_789 c1nc(no1)O 9.95029 3.945790 2.825380 2.7179 35.95 -0.2744 -0.0275 0.2469 412.1914 0.051400 -337.283890 -337.279525 -337.278580 -337.311504 15.356 -811.318936 -815.689536 -819.836743 -759.385036 789 gdb_790 c1(nnon1)O 10.15061 3.994730 2.866590 2.5588 33.31 -0.3005 -0.0778 0.2227 397.7928 0.038285 -353.283458 -353.279122 -353.278177 -353.311065 14.948 -662.443681 -665.943299 -669.497510 -616.882763 790 gdb_791 CC#CC(=NO)C 7.73481 1.187570 1.042800 0.9081 69.69 -0.2248 -0.0214 0.2034 1093.1501 0.110277 -324.519277 -324.510558 -324.509614 -324.554872 28.751 -1339.773131 -1346.744756 -1354.449939 -1250.856988 791 gdb_792 CC(=NO)CC#C 6.12319 1.437440 1.316500 0.4796 62.57 -0.2492 0.0065 0.2556 906.4382 0.110179 -324.506120 -324.497910 -324.496966 -324.539000 28.728 -1331.516995 -1338.808022 -1346.513205 -1240.897165 792 gdb_793 CC(=NO)CC#N 6.17177 1.448820 1.321440 3.5818 57.70 -0.2661 -0.0126 0.2536 880.8138 0.099907 -340.613712 -340.605857 -340.604913 -340.646583 26.606 -1250.427772 -1257.052384 -1264.164571 -1166.179668 793 gdb_794 CC(=NO)CC=O 6.11744 1.423680 1.281030 2.0372 58.32 -0.2459 -0.0382 0.2077 906.7981 0.110176 -361.684892 -361.676647 -361.675703 -361.718785 27.474 -1307.022181 -1314.290618 -1321.995801 -1216.781994 794 gdb_795 CC(=NO)CCO 6.38612 1.210780 1.095170 0.8991 60.51 -0.2419 0.0103 0.2523 1051.1719 0.134383 -362.871515 -362.862829 -362.861885 -362.905081 29.947 -1423.787173 -1432.555984 -1441.447159 -1319.970829 795 gdb_796 CCCC(=NO)C 6.26830 1.207440 1.092600 0.7013 67.93 -0.2382 0.0178 0.2560 1110.8362 0.157642 -326.951186 -326.942216 -326.941272 -326.984994 31.298 -1610.114675 -1620.483007 -1630.560174 -1493.335251 796 gdb_797 CC(=NO)COC 4.80700 1.546270 1.414680 0.7169 60.44 -0.2497 0.0055 0.2552 903.0750 0.134033 -362.862736 -362.854073 -362.853129 -362.896300 29.454 -1418.278272 -1427.061515 -1435.952690 -1314.460673 797 gdb_798 CC(=NO)C(=NO)C 4.37128 1.226300 0.969030 0.0000 71.35 -0.2278 -0.0326 0.1952 1148.5611 0.127289 -416.988831 -416.979509 -416.978565 -417.023066 32.871 -1444.951797 -1453.321512 -1462.212059 -1338.805512 798 gdb_799 CC(=NO)C(=O)N 4.76954 2.014370 1.428690 3.3526 54.53 -0.2537 -0.0387 0.2150 792.7230 0.100061 -377.773452 -377.765448 -377.764504 -377.805944 27.696 -1213.990207 -1220.520693 -1227.632880 -1129.248254 799 gdb_800 CC(C)C(=NO)C 3.95026 1.857520 1.431640 0.5991 67.04 -0.2393 0.0188 0.2581 904.2528 0.157266 -326.951067 -326.942156 -326.941212 -326.984134 31.926 -1610.040002 -1620.445356 -1630.522523 -1492.795593 800 gdb_801 CC(O)C(C)=NO 4.56843 1.619210 1.533830 1.4965 60.35 -0.2437 0.0114 0.2550 867.5699 0.133694 -362.875317 -362.866609 -362.865665 -362.908204 30.765 -1426.172962 -1434.927968 -1443.819143 -1321.930540 801 gdb_802 CC1CC(C1)=NO 7.59857 1.496450 1.325120 1.0383 65.04 -0.2394 0.0102 0.2496 910.3952 0.135534 -325.729970 -325.722501 -325.721557 -325.761646 27.432 -1471.642264 -1481.175381 -1490.066556 -1366.895952 802 gdb_803 CN1CC(=NO)C1 8.25733 1.540970 1.358140 0.8960 62.27 -0.2202 0.0053 0.2255 874.4591 0.123935 -341.759398 -341.752112 -341.751167 -341.790591 26.310 -1341.504428 -1350.263199 -1358.560750 -1242.832403 803 gdb_804 ON=C1CC(O)C1 8.02753 1.509980 1.330810 1.6073 57.90 -0.2421 0.0067 0.2488 858.7692 0.111964 -361.653332 -361.646166 -361.645221 -361.684535 26.231 -1287.217997 -1295.163516 -1302.868071 -1195.289811 804 gdb_805 C#CC(=NO)C#C 3.81358 2.329510 1.446140 0.4680 62.61 -0.2418 -0.0602 0.1816 762.5217 0.063418 -322.057728 -322.050570 -322.049625 -322.088638 25.689 -1050.832219 -1055.229175 -1060.561746 -985.718120 805 gdb_806 CCC(=NO)C#C 3.52485 2.148420 1.449610 0.6625 64.81 -0.2383 -0.0310 0.2072 830.6001 0.110998 -324.505365 -324.497426 -324.496481 -324.537589 28.334 -1331.043225 -1338.504307 -1346.208863 -1240.011750 806 gdb_807 C#CC(=NO)CO 3.61016 2.258740 1.401500 1.7906 57.99 -0.2370 -0.0314 0.2056 796.2944 0.086869 -360.421732 -360.413882 -360.412938 -360.453809 27.341 -1142.229532 -1147.968730 -1154.487921 -1064.220751 807 gdb_808 CCC(=NO)CC 3.31007 1.923010 1.391900 0.6108 67.10 -0.2392 0.0153 0.2545 933.3907 0.158157 -326.949535 -326.940745 -326.939801 -326.982785 31.175 -1609.078658 -1619.559941 -1629.637108 -1491.949083 808 gdb_809 CCC(=NO)CO 3.46941 1.977980 1.393000 2.0392 59.69 -0.2503 0.0051 0.2553 881.0455 0.134660 -362.872710 -362.864226 -362.863282 -362.905493 29.764 -1424.537046 -1433.432614 -1442.323789 -1320.229363 809 gdb_810 CC1CCC1=NO 4.42854 2.041440 1.495620 0.8203 64.68 -0.2400 0.0099 0.2499 827.5468 0.135736 -325.729906 -325.722384 -325.721440 -325.761540 27.399 -1471.602104 -1481.101963 -1489.993138 -1366.829436 810 gdb_811 CC1NCC1=NO 4.70096 2.018230 1.505990 1.1445 61.33 -0.2291 0.0040 0.2331 807.1883 0.124472 -341.767606 -341.760258 -341.759314 -341.798909 26.634 -1346.655022 -1355.374887 -1363.673066 -1248.052023 811 gdb_812 CC1OCC1=NO 4.97998 1.982610 1.524830 1.1030 57.57 -0.2477 -0.0022 0.2454 788.5191 0.111826 -361.648305 -361.641082 -361.640138 -361.679561 25.694 -1284.063509 -1291.973260 -1299.678443 -1192.168581 812 gdb_813 ON=C1CCC1O 4.61505 2.065520 1.518420 0.9638 57.41 -0.2503 -0.0020 0.2483 780.2381 0.111986 -361.652250 -361.644826 -361.643881 -361.684083 26.249 -1286.539032 -1294.322654 -1302.027209 -1195.006177 813 gdb_814 C1C=CCC1=NO 6.54536 2.016360 1.571100 0.6622 61.44 -0.2347 0.0110 0.2457 750.3356 0.113734 -324.550139 -324.543733 -324.542789 -324.580435 24.048 -1359.139313 -1367.562367 -1375.267550 -1266.898000 814 gdb_815 C1CC(=NO)C=C1 6.62487 1.972780 1.548980 1.3282 64.84 -0.2178 -0.0249 0.1929 764.0667 0.114241 -324.555069 -324.548544 -324.547600 -324.585842 23.956 -1362.232933 -1370.581312 -1378.286495 -1270.290942 815 gdb_816 C1C(=NO)C=CN1 7.07707 1.992730 1.575070 2.4693 61.80 -0.1873 -0.0122 0.1751 733.9620 0.103108 -340.601771 -340.595453 -340.594509 -340.631769 23.572 -1242.934687 -1250.523781 -1257.635968 -1156.883750 816 gdb_817 C1CCC(=NO)C1 5.88512 1.905850 1.518080 0.9192 63.60 -0.2369 0.0136 0.2505 805.7743 0.137803 -325.758431 -325.751655 -325.750711 -325.789148 25.597 -1489.501798 -1499.469779 -1508.360954 -1384.153705 817 gdb_818 C1COCC1=NO 6.27036 1.960160 1.559440 1.0100 56.58 -0.2485 0.0026 0.2511 756.6641 0.113817 -361.673369 -361.666802 -361.665858 -361.703919 23.976 -1299.791395 -1308.112792 -1315.817975 -1207.453445 818 gdb_819 CC(=NO)C1CC1 4.96560 1.814170 1.484510 0.6127 64.26 -0.2304 0.0138 0.2442 847.5087 0.135269 -325.728070 -325.720165 -325.719221 -325.760836 28.125 -1470.449997 -1479.709520 -1488.600695 -1366.387670 819 gdb_820 CC(=NO)C1CN1 4.99843 1.867870 1.511990 1.6908 60.85 -0.2316 0.0017 0.2333 816.0754 0.124288 -341.769746 -341.762070 -341.761126 -341.802021 27.007 -1347.997891 -1356.511933 -1364.810112 -1250.004831 820 gdb_821 CC(=NO)C1CO1 6.64696 1.618650 1.438040 1.5017 57.93 -0.2458 -0.0027 0.2432 829.7464 0.111634 -361.650084 -361.642701 -361.641757 -361.681597 26.237 -1285.179848 -1292.989197 -1300.694380 -1193.446189 821 gdb_822 ON=C1CC2CC12 7.38103 1.892930 1.670900 1.2435 61.76 -0.2300 0.0164 0.2464 740.1344 0.113561 -324.502429 -324.496159 -324.495215 -324.532357 23.968 -1329.200859 -1337.709253 -1345.414437 -1236.728623 822 gdb_823 ON=C1CC2NC12 7.63332 1.898830 1.673760 2.0903 58.33 -0.2319 0.0083 0.2402 722.1190 0.101982 -340.536374 -340.530232 -340.529288 -340.566220 23.232 -1201.897481 -1209.597016 -1216.709203 -1115.751163 823 gdb_824 ON=C1CC2OC12 7.73000 1.912520 1.684040 1.8161 54.24 -0.2513 -0.0028 0.2485 703.5367 0.089232 -360.418556 -360.412533 -360.411589 -360.448358 22.420 -1140.236564 -1147.122220 -1153.641411 -1060.800199 824 gdb_825 ON=C1CN2CC12 7.87938 1.896490 1.684180 0.9303 58.41 -0.2324 0.0020 0.2344 719.4536 0.101956 -340.537496 -340.531385 -340.530441 -340.567299 22.984 -1202.601546 -1210.320534 -1217.432721 -1116.428245 825 gdb_826 C#CC(F)(F)F 5.69142 2.883730 2.883540 2.0892 30.55 -0.3166 0.0022 0.3188 466.6507 0.033373 -414.351653 -414.346269 -414.345325 -414.380670 18.453 -724.693829 -727.537072 -731.091911 -680.947666 826 gdb_827 C(#N)C(F)(F)F 5.68671 2.947200 2.947050 1.5146 26.67 -0.3831 -0.0244 0.3587 446.1697 0.022798 -430.448052 -430.442982 -430.442038 -430.476876 16.614 -636.580898 -638.731998 -641.693841 -599.091000 827 gdb_828 C(=O)C(F)(F)F 5.47818 2.982060 2.929520 1.5527 26.44 -0.2957 -0.0714 0.2243 454.0732 0.033264 -451.528971 -451.523486 -451.522541 -451.558621 17.598 -699.286617 -702.065854 -705.620065 -655.681644 828 gdb_829 C(C(F)(F)F)N 5.28606 2.806890 2.772460 2.7647 32.38 -0.2571 0.0697 0.3268 506.0529 0.070118 -432.852890 -432.846825 -432.845881 -432.882725 20.798 -889.935146 -895.016087 -900.349913 -826.337737 829 gdb_830 C(C(F)(F)F)O 5.33241 2.851420 2.805450 3.0238 29.26 -0.2955 0.0532 0.3488 487.4189 0.057079 -452.728039 -452.721943 -452.720999 -452.758105 20.137 -823.860959 -828.033894 -832.774724 -767.146068 830 gdb_831 CCC(F)(F)F 5.21686 2.751510 2.725620 2.0586 35.84 -0.3543 0.0922 0.4465 529.7582 0.080927 -416.814878 -416.808720 -416.807775 -416.844830 21.285 -1014.686446 -1020.598208 -1026.524403 -944.785081 831 gdb_832 Cc1cc([nH]c1)C 6.81068 1.919420 1.525770 1.7549 68.34 -0.1894 0.0527 0.2421 823.6177 0.137355 -288.690999 -288.683565 -288.682621 -288.722372 26.956 -1583.863464 -1593.419171 -1602.310346 -1479.183040 832 gdb_833 Cc1cc(oc1)C 7.14925 1.937100 1.553510 0.6525 64.17 -0.2072 0.0287 0.2359 801.4743 0.124978 -308.562031 -308.554959 -308.554015 -308.592994 25.447 -1515.205822 -1524.100134 -1532.398313 -1417.005683 833 gdb_834 Cc1cc(c[nH]1)N 6.91133 1.957560 1.543510 1.7982 64.62 -0.1686 0.0552 0.2239 789.8474 0.126359 -304.734226 -304.726872 -304.725928 -304.765329 27.008 -1462.384624 -1471.101352 -1479.399531 -1363.912147 834 gdb_835 Cc1cc(co1)N 7.24104 1.979690 1.573210 1.4862 60.58 -0.1872 0.0328 0.2200 767.2702 0.114169 -324.605613 -324.598744 -324.597800 -324.636154 25.319 -1393.949748 -1402.082264 -1409.787447 -1301.862174 835 gdb_836 Cc1cc(c[nH]1)O 6.99764 1.967340 1.550440 1.9591 60.27 -0.1793 0.0498 0.2290 767.3120 0.113818 -324.612179 -324.605034 -324.604090 -324.643156 26.021 -1398.069972 -1406.029296 -1413.734479 -1306.255992 836 gdb_837 Cc1cc(co1)O 7.33510 1.989090 1.580130 2.0700 56.37 -0.1985 0.0258 0.2243 745.1526 0.101451 -344.482088 -344.475321 -344.474377 -344.512690 24.408 -1328.707637 -1336.015607 -1343.127794 -1243.395906 837 gdb_838 Cc1cc([nH]c1)N 6.96792 1.945930 1.544260 1.4975 64.21 -0.1791 0.0592 0.2383 791.4086 0.126516 -304.735360 -304.728088 -304.727144 -304.766384 26.660 -1463.096219 -1471.864403 -1480.162582 -1364.574169 838 gdb_839 Cc1cc([nH]c1)O 7.07489 1.966990 1.553880 0.8606 59.72 -0.1782 0.0676 0.2458 766.9122 0.113849 -324.614194 -324.607134 -324.606189 -324.644825 26.021 -1399.334402 -1407.347065 -1415.051620 -1307.303305 839 gdb_840 Cc1c[nH]c(n1)O 6.86805 2.132250 1.643640 1.8932 55.58 -0.1980 0.0562 0.2542 722.6311 0.103147 -340.686134 -340.679625 -340.678681 -340.716208 24.147 -1295.873228 -1303.342468 -1310.454655 -1209.869982 840 gdb_841 Cc1cc(oc1)N 7.32966 1.978880 1.576310 1.5216 60.58 -0.1811 0.0450 0.2261 766.5941 0.114088 -324.608363 -324.601467 -324.600523 -324.638872 25.418 -1395.675397 -1403.790971 -1411.496154 -1303.567744 841 gdb_842 Cc1coc(n1)N 7.12861 2.134490 1.662100 1.5474 56.14 -0.2026 0.0352 0.2377 723.5225 0.103063 -340.678945 -340.672440 -340.671496 -340.708998 24.035 -1291.362066 -1298.833816 -1305.946003 -1205.345643 842 gdb_843 Cc1coc(n1)O 7.28598 2.142140 1.672580 2.5185 51.67 -0.2205 0.0268 0.2473 703.0693 0.090583 -360.553317 -360.547070 -360.546126 -360.583218 22.747 -1224.800304 -1231.545398 -1238.064589 -1145.426063 843 gdb_844 Cc1c[nH]c(n1)C 6.63097 2.063530 1.605150 3.2012 64.01 -0.2060 0.0397 0.2457 780.0730 0.125973 -304.755780 -304.748592 -304.747648 -304.787046 25.660 -1475.909953 -1484.730847 -1493.029026 -1377.539760 844 gdb_845 Cc1coc(n1)C 6.96415 2.077490 1.632560 1.0064 59.82 -0.2274 0.0140 0.2414 759.2008 0.113597 -324.627681 -324.620808 -324.619864 -324.658563 24.251 -1407.797616 -1415.927623 -1423.632806 -1315.924024 845 gdb_846 Cc1nc(co1)N 7.04294 2.135980 1.658900 1.2965 56.39 -0.1971 0.0174 0.2145 724.1518 0.102800 -340.674744 -340.668051 -340.667106 -340.705321 24.134 -1288.725901 -1296.079679 -1303.191238 -1203.038292 846 gdb_847 Cc1[nH]cc(n1)O 6.79394 2.134790 1.641010 2.9490 56.23 -0.1921 0.0343 0.2263 722.6235 0.102940 -340.683837 -340.677145 -340.676201 -340.714865 24.217 -1294.431840 -1301.786246 -1308.898433 -1209.027238 847 gdb_848 Cc1nc(co1)O 7.13045 2.152890 1.670800 1.1474 52.27 -0.2136 0.0085 0.2221 701.6757 0.090513 -360.554015 -360.547651 -360.546706 -360.584384 22.795 -1225.238305 -1231.909981 -1238.428545 -1146.157739 848 gdb_849 c1c(c[nH]c1N)N 7.07262 1.984700 1.562560 1.9695 60.50 -0.1637 0.0612 0.2250 757.9357 0.115518 -320.778636 -320.771439 -320.770495 -320.809420 26.699 -1341.648127 -1349.574194 -1357.279377 -1249.352849 849 gdb_850 c1c(coc1N)N 7.42232 2.023840 1.596680 2.4064 56.90 -0.1699 0.0513 0.2213 732.6467 0.103242 -340.652252 -340.645531 -340.644587 -340.682369 25.359 -1274.611969 -1281.948176 -1289.060363 -1188.635705 850 gdb_851 c1c(c[nH]c1N)O 7.16586 1.992770 1.569230 2.2284 56.13 -0.1740 0.0553 0.2293 735.8980 0.102905 -340.656580 -340.649529 -340.648585 -340.687437 25.730 -1277.327827 -1284.456957 -1291.569144 -1191.815921 851 gdb_852 c1c(coc1N)O 7.51740 2.034180 1.603880 2.7516 52.68 -0.1779 0.0453 0.2232 710.6391 0.090519 -360.528914 -360.522283 -360.521339 -360.559077 24.468 -1209.487202 -1215.991333 -1222.510524 -1130.277368 852 gdb_853 c1c(c[nH]c1O)N 7.17716 2.007120 1.572270 1.1622 55.95 -0.1633 0.0709 0.2342 733.6699 0.102791 -340.657508 -340.650470 -340.649526 -340.687921 26.127 -1277.910156 -1285.047443 -1292.159630 -1192.119635 853 gdb_854 c1c(nc([nH]1)O)N 6.94800 2.190230 1.668740 1.7543 51.90 -0.1739 0.0622 0.2361 688.6177 0.092224 -356.732791 -356.726366 -356.725421 -356.762581 24.196 -1176.546745 -1183.179515 -1189.698078 -1096.742660 854 gdb_855 c1c(nc(o1)O)N 7.36810 2.205980 1.700800 2.3447 48.16 -0.1950 0.0349 0.2299 668.3308 0.079813 -376.600944 -376.594888 -376.593944 -376.630450 22.672 -1106.082504 -1112.058272 -1117.984467 -1032.837771 855 gdb_856 c1c(nc(o1)N)N 7.20274 2.197110 1.689350 2.1678 52.57 -0.1820 0.0417 0.2236 688.8067 0.092273 -356.726146 -356.719817 -356.718873 -356.755820 23.972 -1172.376947 -1179.069958 -1185.589149 -1092.500072 856 gdb_857 c1c(nc([nH]1)N)O 6.92112 2.188250 1.667980 3.1172 52.28 -0.1786 0.0495 0.2281 688.7054 0.092282 -356.732185 -356.725790 -356.724846 -356.761938 24.096 -1176.166474 -1182.818069 -1189.337260 -1096.339172 857 gdb_858 c1c(nc(o1)N)O 7.29061 2.215790 1.701810 2.3094 48.44 -0.1945 0.0344 0.2288 666.4198 0.079960 -376.605641 -376.599630 -376.598686 -376.635072 22.685 -1109.029914 -1115.033920 -1120.960115 -1035.738117 858 gdb_859 c1c(c[nH]c1O)O 7.26724 2.017380 1.579040 2.0191 51.69 -0.1714 0.0648 0.2362 711.4937 0.090094 -360.535142 -360.528204 -360.527260 -360.565607 25.256 -1213.395328 -1219.706814 -1226.226005 -1134.375002 859 gdb_860 c1c(nc([nH]1)O)O 7.03262 2.208980 1.680980 1.7847 47.72 -0.1866 0.0565 0.2431 666.0864 0.079974 -376.613178 -376.607110 -376.606166 -376.642645 22.913 -1113.759449 -1119.727687 -1125.653882 -1040.490243 860 gdb_861 Cc1ccc([nH]1)C 6.31859 2.014060 1.556850 1.8965 68.88 -0.1849 0.0493 0.2342 810.2976 0.137479 -288.692943 -288.685603 -288.684659 -288.724105 26.775 -1585.083341 -1594.698034 -1603.589209 -1480.270513 861 gdb_862 Cc1ccc(o1)C 6.18675 2.129510 1.616040 0.1269 64.89 -0.2015 0.0273 0.2289 776.8712 0.124938 -308.565933 -308.558908 -308.557964 -308.596797 25.372 -1517.654362 -1526.578167 -1534.876346 -1419.392100 862 gdb_863 Cc1ccc([nH]1)N 6.44142 2.043160 1.576010 1.4242 64.74 -0.1766 0.0551 0.2317 779.2426 0.126563 -304.737186 -304.729942 -304.728998 -304.768244 26.483 -1464.242051 -1473.027804 -1481.325983 -1365.741336 863 gdb_864 Cc1ccc(o1)N 6.30608 2.177880 1.638640 1.3555 61.51 -0.1764 0.0421 0.2186 744.0315 0.114106 -324.611571 -324.604717 -324.603773 -324.642046 25.240 -1397.688446 -1405.830376 -1413.535559 -1305.559457 864 gdb_865 Cc1ccc([nH]1)O 6.51354 2.069910 1.586270 0.8444 60.40 -0.1738 0.0626 0.2364 755.0624 0.113974 -324.615795 -324.608802 -324.607858 -324.646355 25.805 -1400.339044 -1408.393750 -1416.098933 -1308.263394 865 gdb_866 Cc1cnc(o1)C 6.63363 2.147200 1.655560 1.7659 60.38 -0.2243 0.0129 0.2372 750.3418 0.113720 -324.629068 -324.622246 -324.621302 -324.659799 24.109 -1408.667971 -1416.829981 -1424.535164 -1316.699625 866 gdb_867 Cc1cnc(o1)N 6.80587 2.199760 1.682650 1.9777 56.83 -0.1993 0.0322 0.2315 716.5148 0.103202 -340.679724 -340.673242 -340.672298 -340.709771 23.815 -1291.850896 -1299.337078 -1306.449265 -1205.830707 867 gdb_868 Cc1cnc([nH]1)O 7.08496 2.094050 1.632770 2.3274 55.95 -0.1961 0.0513 0.2474 726.3185 0.103349 -340.685408 -340.678933 -340.677989 -340.715468 23.910 -1295.417657 -1302.908232 -1310.020419 -1209.405626 868 gdb_869 Cc1cnc(o1)O 6.96249 2.211420 1.696080 0.7781 52.25 -0.2163 0.0262 0.2425 695.4339 0.091041 -360.557411 -360.551281 -360.550336 -360.587232 22.317 -1227.369326 -1234.187839 -1240.706402 -1147.944884 869 gdb_870 Cc1ncc(o1)N 6.75591 2.198420 1.679800 2.5916 57.19 -0.1960 0.0257 0.2217 717.3895 0.102764 -340.673967 -340.667285 -340.666341 -340.704398 24.011 -1288.238326 -1295.599007 -1302.711194 -1202.459101 870 gdb_871 Cc1[nH]c(cn1)O 6.97950 2.094620 1.627470 2.6666 56.19 -0.1933 0.0472 0.2404 727.3056 0.102709 -340.676441 -340.669701 -340.668757 -340.706920 24.382 -1289.790784 -1297.115069 -1304.227256 -1204.041679 871 gdb_872 c1cc([nH]c1N)N 6.57421 2.070190 1.594730 0.3173 60.48 -0.1710 0.0618 0.2327 748.8092 0.115679 -320.781098 -320.773963 -320.773018 -320.812029 26.191 -1343.193055 -1351.158026 -1358.862582 -1250.990020 872 gdb_873 c1cc(oc1N)N 6.45502 2.196380 1.656760 2.0265 57.35 -0.1783 0.0406 0.2189 715.1720 0.103132 -340.656176 -340.649457 -340.648513 -340.686492 24.934 -1277.074314 -1284.411777 -1291.523964 -1191.222925 873 gdb_874 c1cc([nH]c1N)O 6.63826 2.093210 1.604990 0.3430 55.88 -0.1749 0.0646 0.2395 725.6234 0.102908 -340.659620 -340.652573 -340.651629 -340.691370 25.469 -1279.235455 -1286.367095 -1293.479282 -1194.283914 874 gdb_875 c1cc(oc1N)O 6.52191 2.211180 1.666140 2.0293 52.69 -0.1916 0.0354 0.2270 693.7941 0.090593 -360.534222 -360.527751 -360.526806 -360.564276 23.908 -1212.818020 -1219.422552 -1225.941115 -1133.539788 875 gdb_876 c1c(oc(n1)N)N 6.98062 2.218420 1.701720 2.9043 52.81 -0.2014 0.0306 0.2320 687.7705 0.092201 -356.724041 -356.717710 -356.716766 -356.753876 23.545 -1171.056041 -1177.747797 -1184.266988 -1091.280194 876 gdb_877 c1c([nH]c(n1)O)N 7.22586 2.122850 1.653020 1.9578 51.70 -0.1914 0.0550 0.2464 696.1402 0.092363 -356.728690 -356.722257 -356.721312 -356.758866 23.632 -1173.973330 -1180.601080 -1187.119644 -1094.411464 877 gdb_878 c1c(oc(n1)O)N 7.15097 2.228900 1.715040 1.1577 48.35 -0.2191 0.0241 0.2432 666.9129 0.080017 -376.602183 -376.596199 -376.595255 -376.631802 22.048 -1106.859988 -1112.880936 -1118.807131 -1033.686163 878 gdb_879 c1cc([nH]c1O)O 6.70299 2.129000 1.615790 0.4363 51.65 -0.1637 0.0726 0.2363 700.6426 0.090230 -360.536972 -360.530160 -360.529215 -360.567257 25.030 -1214.543670 -1220.934221 -1227.452785 -1135.410392 879 gdb_880 c1c([nH]c(n1)O)O 7.27394 2.159110 1.664920 1.5885 47.59 -0.1858 0.0621 0.2479 671.6545 0.079713 -376.605347 -376.599148 -376.598203 -376.635026 22.992 -1108.845426 -1114.731460 -1120.657028 -1035.709252 880 gdb_881 CC1=CNC(=N)O1 6.68080 2.224390 1.686270 3.5255 57.83 -0.1875 0.0349 0.2224 712.3352 0.102241 -340.667287 -340.660561 -340.659617 -340.697882 24.249 -1284.046566 -1291.379637 -1298.491824 -1198.370253 881 gdb_882 Cc1c[nH]c(=O)[nH]1 6.87267 2.127290 1.641070 3.9950 56.15 -0.1889 0.0448 0.2337 721.2931 0.103178 -340.702898 -340.696288 -340.695344 -340.733110 24.236 -1306.392789 -1313.798651 -1320.910838 -1220.476140 882 gdb_883 Cc1c[nH]c(=O)o1 6.80041 2.233830 1.699250 4.7534 52.51 -0.2119 0.0277 0.2397 692.3648 0.090742 -360.576433 -360.570160 -360.569216 -360.606411 22.713 -1239.305802 -1246.034581 -1252.553772 -1159.979879 883 gdb_884 CC1=COC(=N)N1 7.01377 2.147670 1.661230 3.7223 57.33 -0.1893 0.0350 0.2243 720.4400 0.102362 -340.665581 -340.658927 -340.657983 -340.695967 24.234 -1282.976036 -1290.354287 -1297.466474 -1197.168573 884 gdb_885 CC1=COC(=N)O1 6.92502 2.255580 1.719630 3.9101 53.41 -0.2175 0.0207 0.2382 691.3594 0.090314 -360.537947 -360.531853 -360.530908 -360.567770 22.302 -1215.155491 -1221.996594 -1228.515157 -1135.732304 885 gdb_886 Cc1coc(=O)[nH]1 7.11928 2.153930 1.670860 5.1359 52.05 -0.2139 0.0278 0.2418 700.8791 0.090834 -360.574465 -360.568217 -360.567273 -360.604415 22.670 -1238.070864 -1244.815331 -1251.334522 -1158.727371 886 gdb_887 Cc1coc(=O)o1 7.03954 2.262090 1.730430 4.8929 48.41 -0.2414 0.0124 0.2538 672.3819 0.078484 -380.446861 -380.440987 -380.440042 -380.476551 21.041 -1170.269144 -1176.359747 -1182.285314 -1097.500063 887 gdb_888 NC1=CNC(=N)O1 6.75419 2.286070 1.714680 4.0951 53.96 -0.1760 0.0503 0.2263 679.0822 0.091449 -356.710498 -356.704045 -356.703101 -356.740474 24.017 -1162.557686 -1169.172886 -1175.692077 -1082.870318 888 gdb_889 c1c([nH]c(=O)[nH]1)N 6.98295 2.171010 1.664360 4.7064 52.31 -0.1795 0.0543 0.2338 689.3551 0.092148 -356.745773 -356.739247 -356.738303 -356.775816 24.112 -1184.693066 -1191.262458 -1197.781649 -1105.047742 889 gdb_890 c1c(oc(=O)[nH]1)N 6.90575 2.293290 1.725650 5.1829 48.82 -0.1911 0.0466 0.2378 659.6148 0.079520 -376.620836 -376.614507 -376.613563 -376.650860 22.864 -1118.564913 -1124.369371 -1130.295566 -1045.645230 890 gdb_891 NC1=COC(=N)O1 7.09891 2.277190 1.740280 3.0803 49.51 -0.2198 0.0181 0.2379 662.8337 0.079235 -376.582598 -376.576571 -376.575627 -376.612425 22.003 -1094.570224 -1100.564190 -1106.490385 -1021.526921 891 gdb_892 c1c([nH]c(=O)o1)N 7.22458 2.204370 1.696800 5.6891 48.40 -0.2028 0.0398 0.2427 668.2968 0.079953 -376.617653 -376.611591 -376.610647 -376.647296 22.423 -1116.567552 -1122.539555 -1128.465750 -1043.408788 892 gdb_893 c1c(oc(=O)o1)N 7.14769 2.327870 1.760120 5.5589 44.88 -0.2178 0.0334 0.2512 639.0680 0.067459 -396.491525 -396.485743 -396.484799 -396.521021 21.033 -1049.692035 -1054.951188 -1060.284387 -983.178591 893 gdb_894 OC1=CNC(=N)O1 6.84057 2.299470 1.724280 2.3767 49.46 -0.1858 0.0486 0.2344 658.0445 0.078652 -376.587741 -376.581360 -376.580416 -376.617825 23.144 -1097.797503 -1103.569330 -1109.495525 -1024.915470 894 gdb_895 c1c([nH]c(=O)[nH]1)O 7.05598 2.196250 1.674910 4.6832 47.88 -0.1833 0.0512 0.2345 666.7767 0.079218 -376.622507 -376.615970 -376.615026 -376.652743 23.522 -1119.613480 -1125.287417 -1131.213612 -1046.826829 895 gdb_896 c1c(oc(=O)[nH]1)O 6.97580 2.310120 1.735410 3.1140 44.36 -0.2031 0.0458 0.2489 638.5325 0.066802 -396.498209 -396.491977 -396.491032 -396.528328 21.918 -1053.886305 -1058.863079 -1064.195651 -987.763799 896 gdb_897 OC1=COC(=N)N1 7.18299 2.222980 1.697610 4.0805 49.23 -0.1871 0.0426 0.2297 665.4617 0.078724 -376.585000 -376.578618 -376.577674 -376.615192 23.206 -1096.077500 -1101.848701 -1107.774896 -1023.263239 897 gdb_898 OC1=COC(=N)O1 7.08554 2.342570 1.760520 2.3081 45.36 -0.2123 0.0416 0.2538 636.5841 0.066442 -396.458774 -396.452748 -396.451803 -396.488863 21.359 -1029.140488 -1034.246529 -1039.579100 -962.999157 898 gdb_899 c1c(oc(=O)o1)O 7.22498 2.344980 1.770370 3.6671 40.61 -0.2319 0.0286 0.2605 618.2559 0.054586 -416.367317 -416.361520 -416.360576 -416.397228 20.117 -984.021336 -988.382523 -993.122726 -924.505872 899 gdb_900 Cc1ccn(c1)C 6.69620 1.991880 1.565750 1.8384 68.21 -0.1961 0.0494 0.2455 805.9643 0.137493 -288.680991 -288.673660 -288.672716 -288.712459 26.255 -1577.583354 -1587.203694 -1596.094869 -1472.962543 900 gdb_901 Cn1ccc(c1)N 6.88602 2.022820 1.582890 1.8575 64.76 -0.1719 0.0525 0.2244 773.1130 0.126581 -304.724431 -304.717240 -304.716296 -304.755642 26.188 -1456.238173 -1465.057185 -1473.355364 -1357.833467 901 gdb_902 Cn1ccc(c1)O 6.96625 2.036510 1.591880 1.7744 60.31 -0.1841 0.0475 0.2317 750.6495 0.114013 -324.602433 -324.595443 -324.594499 -324.633577 25.235 -1391.954269 -1400.010857 -1407.716040 -1300.245084 902 gdb_903 Cc1cn(cn1)C 7.22374 2.014910 1.607110 3.5741 63.83 -0.2122 0.0367 0.2490 777.9635 0.126260 -304.743934 -304.736809 -304.735865 -304.775338 24.914 -1468.476482 -1477.336909 -1485.635088 -1370.192884 903 gdb_904 Cn1cc(nc1)N 7.48187 2.050240 1.629250 3.1927 60.50 -0.1822 0.0386 0.2207 744.0910 0.115616 -320.791360 -320.784536 -320.783592 -320.821974 24.717 -1349.632552 -1357.792679 -1365.497862 -1257.230597 904 gdb_905 Cn1cc(nc1)O 7.60574 2.066800 1.642020 3.0931 56.09 -0.1973 0.0318 0.2290 720.9454 0.103405 -340.672417 -340.665966 -340.665022 -340.702690 23.400 -1287.265688 -1294.771323 -1301.883510 -1201.387316 905 gdb_906 N=C1C=COC=N1 5.98810 2.835970 1.924520 3.2038 55.61 -0.2413 -0.0317 0.2096 604.8294 0.081241 -339.459869 -339.454631 -339.453687 -339.488948 19.406 -1154.232524 -1160.722223 -1166.648418 -1080.975869 906 gdb_907 N=C1N=CNC=N1 5.94332 2.964300 1.977830 6.8848 55.72 -0.2328 -0.0391 0.1937 593.0185 0.081923 -335.643923 -335.638467 -335.637523 -335.673680 19.719 -1108.852956 -1115.205230 -1121.131425 -1035.661561 907 gdb_908 N=C1N=COC=N1 6.14680 2.967630 2.001380 4.1255 51.09 -0.2655 -0.0496 0.2159 575.5169 0.069314 -355.514134 -355.508965 -355.508021 -355.543475 18.417 -1039.680129 -1045.323945 -1050.657144 -972.965255 908 gdb_909 c1c[nH]ccc1=O 5.72339 2.703350 1.836100 6.5185 58.94 -0.2147 -0.0104 0.2043 636.0533 0.093386 -323.433262 -323.427849 -323.426905 -323.462306 20.814 -1286.140564 -1293.409628 -1299.928819 -1206.484571 909 gdb_910 c1c[nH]cnc1=O 5.86771 2.839380 1.913460 7.3926 54.43 -0.2323 -0.0284 0.2039 604.9605 0.081579 -339.489014 -339.483703 -339.482759 -339.518156 19.720 -1172.521274 -1178.965164 -1184.891359 -1099.304152 910 gdb_911 c1coccc1=O 5.89605 2.712730 1.857920 3.7714 54.33 -0.2372 -0.0374 0.1998 617.7884 0.080615 -343.296547 -343.291344 -343.290400 -343.325521 19.508 -1212.621609 -1219.133898 -1225.060093 -1139.659255 911 gdb_912 c1cocnc1=O 6.05207 2.845200 1.935350 4.7817 49.87 -0.2557 -0.0481 0.2076 587.4329 0.068731 -359.354596 -359.349462 -359.348518 -359.383694 18.555 -1100.443708 -1106.110114 -1111.443313 -1033.936539 912 gdb_913 c1nc(=O)nco1 6.21503 2.981170 2.014750 5.2453 45.42 -0.2737 -0.0602 0.2136 558.3529 0.056738 -375.410333 -375.405204 -375.404260 -375.440082 17.612 -986.815006 -991.595369 -996.335572 -927.093719 913 gdb_914 N=C1NC=NC=N1 6.10992 2.932750 1.981590 2.5204 55.13 -0.2379 -0.0605 0.1774 590.8998 0.082644 -335.656557 -335.651353 -335.650409 -335.685593 19.148 -1116.780905 -1123.291311 -1129.217506 -1043.137076 914 gdb_915 N=C1OC=CC=C1 5.64138 2.864330 1.899760 3.2154 61.04 -0.2142 -0.0473 0.1670 626.3181 0.092406 -323.407987 -323.402581 -323.401637 -323.437096 20.680 -1270.280274 -1277.553731 -1284.072922 -1190.665070 915 gdb_916 N=C1OC=CC=N1 5.80101 2.988400 1.972340 4.7952 56.62 -0.2368 -0.0690 0.1678 597.0822 0.080364 -339.455981 -339.450620 -339.449675 -339.485369 19.747 -1151.792770 -1158.205284 -1164.130851 -1078.730014 916 gdb_917 N=C1OC=CN=C1 5.76839 2.945660 1.949920 2.6467 57.00 -0.2342 -0.0702 0.1640 600.6297 0.080481 -339.450073 -339.444769 -339.443825 -339.479190 19.720 -1148.085446 -1154.533729 -1160.459924 -1074.852636 917 gdb_918 N=C1OC=NC=C1 5.96876 2.878560 1.941990 1.2327 56.03 -0.2407 -0.0592 0.1815 601.5686 0.080879 -339.465889 -339.460617 -339.459673 -339.494940 19.562 -1158.010129 -1164.478491 -1170.404686 -1084.735903 918 gdb_919 N=C1OC=NC=N1 6.13696 3.009660 2.019340 3.1519 51.37 -0.2666 -0.0812 0.1854 572.3677 0.068918 -355.516778 -355.511553 -355.510609 -355.546060 18.636 -1041.339263 -1046.947938 -1052.281137 -974.587365 919 gdb_920 c1cc[nH]c(=O)c1 5.67614 2.788310 1.869800 4.0148 59.34 -0.2165 -0.0382 0.1783 629.1283 0.093535 -323.448965 -323.443695 -323.442751 -323.477888 20.367 -1295.994338 -1303.353136 -1309.872327 -1216.262417 920 gdb_921 c1c[nH]c(=O)nc1 5.85008 2.920130 1.947840 5.7625 54.88 -0.2398 -0.0592 0.1806 598.3612 0.081719 -339.498757 -339.493580 -339.492636 -339.527754 19.314 -1178.635094 -1185.163071 -1191.089266 -1105.326983 921 gdb_922 c1cncc(=O)[nH]1 5.82073 2.863120 1.919130 3.9263 55.68 -0.2327 -0.0614 0.1713 603.4675 0.081570 -339.489875 -339.484713 -339.483769 -339.518760 19.446 -1173.061560 -1179.598948 -1185.525143 -1099.683167 922 gdb_923 c1cnc[nH]c1=O 6.00403 2.804330 1.911510 2.1772 54.42 -0.2462 -0.0495 0.1966 604.0391 0.082053 -339.504090 -339.498970 -339.498026 -339.532954 19.155 -1181.981600 -1188.545344 -1194.471539 -1108.590030 923 gdb_924 c1[nH]c(=O)ncn1 6.18662 2.942480 1.994060 4.2703 49.71 -0.2704 -0.0708 0.1996 573.4433 0.070235 -355.556836 -355.551792 -355.550848 -355.585782 18.158 -1066.476018 -1072.198273 -1077.531472 -999.513278 924 gdb_925 c1ccoc(=O)c1 5.72140 2.874500 1.913260 4.4021 55.47 -0.2389 -0.0600 0.1788 608.2681 0.080268 -343.312201 -343.306972 -343.306028 -343.341190 19.650 -1222.444635 -1228.940608 -1234.866803 -1149.491694 925 gdb_926 c1cnc(=O)oc1 5.88606 3.004050 1.988950 5.4728 51.09 -0.2659 -0.0815 0.1844 579.0954 0.068208 -359.361259 -359.356051 -359.355107 -359.390504 18.790 -1104.624800 -1110.244771 -1115.577970 -1038.209875 926 gdb_927 c1coc(=O)cn1 5.85939 2.955460 1.964550 3.0076 51.72 -0.2579 -0.0857 0.1722 582.7982 0.068294 -359.351415 -359.346295 -359.345351 -359.380383 18.710 -1098.447602 -1104.122793 -1109.455992 -1031.858857 927 gdb_928 c1cncoc1=O 6.04840 2.890530 1.955840 2.3383 50.57 -0.2693 -0.0727 0.1966 583.7262 0.068690 -359.369049 -359.363934 -359.362990 -359.398000 18.589 -1109.513096 -1115.191425 -1120.524624 -1042.913683 928 gdb_929 c1ncoc(=O)n1 6.22215 3.027680 2.036650 3.3389 45.97 -0.2954 -0.0947 0.2008 554.5818 0.056720 -375.420808 -375.415714 -375.414770 -375.449982 17.728 -993.388163 -998.190489 -1002.930692 -933.306058 929 gdb_930 Cc1ccccc1 5.55639 2.519080 1.752110 0.3250 69.91 -0.2361 0.0045 0.2407 716.7466 0.127387 -271.458576 -271.452298 -271.451354 -271.490149 23.310 -1586.962731 -1596.355913 -1604.654092 -1489.401397 930 gdb_931 Cc1ccncc1 5.88686 2.526530 1.787420 2.5781 65.39 -0.2489 -0.0177 0.2312 691.3554 0.115921 -287.507193 -287.501083 -287.500139 -287.538062 22.167 -1468.866165 -1477.475588 -1485.180771 -1377.240438 931 gdb_932 Cc1cccnc1 5.72119 2.583500 1.799640 2.3440 65.60 -0.2480 -0.0209 0.2272 688.9823 0.115957 -287.506415 -287.500353 -287.499409 -287.536739 22.184 -1468.377963 -1477.017507 -1484.722690 -1376.410244 932 gdb_933 Cc1cnccn1 5.89436 2.695700 1.871120 0.5825 61.88 -0.2438 -0.0469 0.1969 657.0932 0.103975 -303.553222 -303.547289 -303.546344 -303.583364 21.298 -1349.145605 -1356.976917 -1364.088477 -1263.441053 933 gdb_934 Cc1cncnc1 5.91694 2.641680 1.847280 2.6780 60.88 -0.2478 -0.0379 0.2099 662.2680 0.104175 -303.556846 -303.550797 -303.549852 -303.588065 21.246 -1351.419698 -1359.178219 -1366.289778 -1266.390973 934 gdb_935 Cc1ccccn1 5.72552 2.633600 1.824160 1.7418 65.77 -0.2473 -0.0197 0.2276 683.4613 0.115841 -287.508781 -287.502724 -287.501780 -287.539114 22.248 -1469.862649 -1478.505330 -1486.210513 -1377.900577 935 gdb_936 Cc1ncccn1 5.90331 2.752590 1.899230 1.5650 61.20 -0.2443 -0.0361 0.2082 651.2143 0.103946 -303.560907 -303.554892 -303.553948 -303.591796 21.333 -1353.968012 -1361.747868 -1368.860055 -1268.732209 936 gdb_937 Cc1cnccn1 5.89436 2.695700 1.871120 0.5825 61.88 -0.2438 -0.0469 0.1969 657.0932 0.103975 -303.553222 -303.547289 -303.546344 -303.583364 21.298 -1349.145605 -1356.976917 -1364.088477 -1263.441053 937 gdb_938 Cc1ccncn1 6.06085 2.648180 1.864110 2.4107 60.93 -0.2484 -0.0362 0.2122 657.9913 0.104172 -303.560350 -303.554385 -303.553441 -303.590692 21.248 -1353.618489 -1361.429721 -1368.541908 -1268.039439 938 gdb_939 Cc1ncncn1 6.24710 2.771530 1.942820 0.7915 56.17 -0.2666 -0.0481 0.2184 626.0342 0.092318 -319.615129 -319.609177 -319.608233 -319.646346 20.349 -1239.388633 -1246.318843 -1252.838034 -1160.736028 939 gdb_940 c1ccc(cc1)N 5.63915 2.597260 1.781230 1.6318 67.30 -0.1991 0.0086 0.2077 683.6836 0.116849 -287.509315 -287.503525 -287.502581 -287.538453 23.173 -1470.197739 -1479.007965 -1486.713148 -1377.485794 940 gdb_941 c1cc(cnc1)N 5.80863 2.666740 1.830680 3.1429 63.26 -0.2124 -0.0137 0.1987 656.1003 0.105287 -303.556664 -303.551010 -303.550066 -303.585747 22.057 -1351.305491 -1359.311878 -1366.424065 -1264.936407 941 gdb_942 c1cnc(cn1)N 5.97861 2.803870 1.911070 2.0240 59.71 -0.2239 -0.0358 0.1881 622.8270 0.093523 -319.610683 -319.605193 -319.604249 -319.639659 21.085 -1236.598728 -1243.818847 -1250.338038 -1156.539875 942 gdb_943 c1c(cncn1)N 6.01047 2.730550 1.880510 3.7857 58.89 -0.2275 -0.0332 0.1943 629.4268 0.093496 -319.606765 -319.601195 -319.600251 -319.635829 21.137 -1234.140148 -1241.310066 -1247.829257 -1154.136516 943 gdb_944 c1ccnc(c1)N 5.80255 2.736050 1.861940 1.8847 63.35 -0.2112 -0.0104 0.2008 649.0553 0.105483 -303.566436 -303.560858 -303.559914 -303.595433 21.975 -1357.437509 -1365.491587 -1372.603774 -1271.014459 944 gdb_945 c1cnc(nc1)N 5.96876 2.885740 1.946650 0.6185 58.83 -0.2261 -0.0272 0.1989 615.2639 0.093849 -319.624414 -319.618911 -319.617967 -319.653407 21.040 -1245.215054 -1252.427015 -1258.946206 -1165.166869 945 gdb_946 c1cnc(cn1)N 5.97845 2.803970 1.911100 2.0249 59.71 -0.2239 -0.0357 0.1881 622.8200 0.093523 -319.610687 -319.605198 -319.604254 -319.639661 21.081 -1236.601238 -1243.821984 -1250.341175 -1156.541130 946 gdb_947 c1cncnc1N 6.14402 2.759950 1.905950 3.6179 58.46 -0.2369 -0.0189 0.2180 622.7457 0.093894 -319.621560 -319.616041 -319.615097 -319.650559 21.044 -1243.424144 -1250.626065 -1257.145256 -1163.379723 947 gdb_948 c1ncnc(n1)N 6.31354 2.916430 1.994920 2.6127 53.66 -0.2547 -0.0356 0.2191 589.2643 0.081891 -335.683118 -335.677266 -335.676322 -335.713378 20.266 -1133.448171 -1139.551951 -1145.478146 -1060.572414 948 gdb_949 c1ccc(cc1)O 5.67429 2.625130 1.794790 1.2550 62.42 -0.2191 0.0010 0.2201 662.6765 0.104479 -307.387663 -307.382167 -307.381222 -307.416622 21.832 -1406.130952 -1414.237114 -1421.348673 -1320.044248 949 gdb_950 c1cnccc1O 6.01624 2.638010 1.833880 2.6912 58.03 -0.2510 -0.0094 0.2417 636.9469 0.093196 -323.437779 -323.432484 -323.431540 -323.466639 20.501 -1288.975022 -1296.318132 -1302.837323 -1209.203568 950 gdb_951 c1cc(cnc1)O 5.84547 2.694840 1.844500 3.3459 58.48 -0.2336 -0.0218 0.2118 635.5898 0.092899 -323.433551 -323.428186 -323.427242 -323.462458 20.718 -1286.321914 -1293.621099 -1300.140290 -1206.579953 951 gdb_952 c1cnc(cn1)O 6.03060 2.839940 1.930720 1.3923 54.78 -0.2486 -0.0474 0.2013 601.9397 0.081528 -339.491316 -339.486232 -339.485288 -339.520060 19.287 -1173.965800 -1180.552134 -1186.478329 -1100.498929 952 gdb_953 c1c(cncn1)O 6.04892 2.759680 1.895090 2.7383 54.08 -0.2509 -0.0425 0.2084 609.0979 0.081173 -339.482903 -339.477651 -339.476706 -339.511770 19.707 -1168.686567 -1175.167480 -1181.093047 -1095.296879 953 gdb_954 c1ccnc(c1)O 5.84962 2.773440 1.881420 1.0777 58.38 -0.2342 -0.0209 0.2133 627.5405 0.093502 -323.448833 -323.443647 -323.442703 -323.477610 20.211 -1295.911507 -1303.323015 -1309.842206 -1216.087969 954 gdb_955 c1cnc(nc1)O 6.04127 2.912040 1.964910 2.4022 53.76 -0.2562 -0.0416 0.2146 595.6777 0.081975 -339.501361 -339.496327 -339.495383 -339.530088 19.027 -1180.269128 -1186.886838 -1192.813033 -1106.791589 955 gdb_956 c1cnc(cn1)O 6.03060 2.839940 1.930720 1.3923 54.78 -0.2486 -0.0474 0.2013 601.9397 0.081528 -339.491316 -339.486232 -339.485288 -339.520060 19.287 -1173.965800 -1180.552134 -1186.478329 -1100.498929 956 gdb_957 c1cncnc1O 6.19703 2.793800 1.925660 1.3708 53.65 -0.2607 -0.0323 0.2284 601.9424 0.082009 -339.501781 -339.496730 -339.495786 -339.530512 19.055 -1180.532682 -1187.139724 -1193.065919 -1107.057653 957 gdb_958 c1ncnc(n1)O 6.39619 2.938950 2.013690 1.4464 48.86 -0.2773 -0.0535 0.2238 570.3717 0.070515 -355.557059 -355.552144 -355.551200 -355.585750 17.897 -1066.615953 -1072.419156 -1077.752355 -999.493198 958 gdb_959 Cc1cc[nH]c1C 3.52096 3.197790 1.711410 1.7538 67.73 -0.1892 0.0522 0.2415 743.0400 0.137298 -288.690060 -288.682557 -288.681613 -288.722085 26.923 -1583.274233 -1592.786642 -1601.677817 -1479.002945 959 gdb_960 Cc1ccoc1C 3.54573 3.277910 1.740060 0.7256 63.61 -0.2067 0.0281 0.2348 722.7251 0.125018 -308.561061 -308.553987 -308.553043 -308.592172 25.395 -1514.597138 -1523.490196 -1531.788375 -1416.489871 960 gdb_961 Cc1c(nc[nH]1)C 3.51132 3.363380 1.755330 3.4972 63.54 -0.2061 0.0383 0.2443 716.3821 0.126183 -304.752598 -304.745444 -304.744500 -304.783881 25.475 -1473.913219 -1482.755449 -1491.053628 -1375.553694 961 gdb_962 Cc1c(ocn1)C 3.51438 3.463110 1.782890 1.8213 59.48 -0.2264 0.0118 0.2382 697.1342 0.113770 -324.624987 -324.618145 -324.617201 -324.655847 24.096 -1406.107107 -1414.256566 -1421.961749 -1314.219709 962 gdb_963 Cc1c(cc[nH]1)N 3.64667 3.227570 1.739510 1.4211 64.04 -0.1744 0.0523 0.2267 713.5505 0.126463 -304.733360 -304.726010 -304.725066 -304.764728 26.720 -1461.841201 -1470.560439 -1478.858618 -1363.535014 963 gdb_964 Cc1c(cco1)N 3.59036 3.370980 1.762280 1.5904 60.29 -0.1862 0.0313 0.2175 694.6533 0.114142 -324.604397 -324.597486 -324.596542 -324.635134 25.193 -1393.186697 -1401.292858 -1408.998041 -1301.222115 964 gdb_965 Cc1c(nco1)N 3.60275 3.529390 1.807430 1.8190 56.25 -0.1969 0.0129 0.2099 669.2522 0.102952 -340.671493 -340.664765 -340.663821 -340.702175 23.878 -1286.685869 -1294.017684 -1301.129871 -1201.064149 965 gdb_966 Cc1cc[nH]c1N 3.62755 3.219410 1.739800 1.0524 63.33 -0.1911 0.0569 0.2480 714.7866 0.126567 -304.735224 -304.727928 -304.726984 -304.766610 26.480 -1463.010878 -1471.764001 -1480.062180 -1364.715986 966 gdb_967 Cc1ccoc1N 3.69883 3.299970 1.767500 1.5911 60.16 -0.1802 0.0407 0.2209 693.8386 0.114020 -324.606601 -324.599633 -324.598689 -324.637445 25.302 -1394.569727 -1402.640120 -1410.345303 -1302.672288 967 gdb_968 Cc1c(ocn1)N 3.63168 3.483740 1.815450 2.2985 55.55 -0.2294 0.0104 0.2398 669.1394 0.102795 -340.670034 -340.663334 -340.662390 -340.700658 23.806 -1285.770334 -1293.119719 -1300.231906 -1200.112218 968 gdb_969 Cc1c(cc[nH]1)O 3.68209 3.271410 1.751240 1.4469 60.22 -0.1779 0.0499 0.2278 693.7740 0.113648 -324.612512 -324.605191 -324.604247 -324.644231 26.031 -1398.278932 -1406.127815 -1413.832998 -1306.930565 969 gdb_970 Cc1c(cco1)O 3.65621 3.389680 1.778450 1.5353 56.40 -0.1959 0.0248 0.2208 674.4643 0.101384 -344.481904 -344.475038 -344.474094 -344.512774 24.393 -1328.592175 -1335.838022 -1342.950209 -1243.448617 970 gdb_971 Cc1c(nc[nH]1)O 3.69328 3.435060 1.799750 2.7987 56.22 -0.1912 0.0328 0.2240 667.3045 0.103236 -340.681309 -340.674722 -340.673778 -340.711601 24.024 -1292.845498 -1300.265791 -1307.377978 -1206.979049 971 gdb_972 Cc1c(nco1)O 3.67496 3.549820 1.826230 0.4735 52.43 -0.2113 0.0055 0.2168 648.8899 0.090710 -360.551444 -360.545112 -360.544168 -360.581576 22.645 -1223.624980 -1230.316736 -1236.835927 -1144.395693 972 gdb_973 Cc1cc[nH]c1O 3.70058 3.252900 1.749990 0.8011 59.47 -0.1768 0.0585 0.2353 694.6721 0.113634 -324.613156 -324.605898 -324.604954 -324.644885 25.999 -1398.683048 -1406.571464 -1414.276647 -1307.340955 973 gdb_974 Cc1c([nH]cn1)O 3.65083 3.449630 1.793430 2.6012 55.60 -0.1940 0.0466 0.2407 668.6975 0.102517 -340.673964 -340.667071 -340.666127 -340.704955 24.472 -1288.236444 -1295.464720 -1302.576907 -1202.808624 974 gdb_975 c1coc(c1N)N 3.75065 3.376720 1.798930 1.0632 56.37 -0.1862 0.0306 0.2168 665.0627 0.103780 -340.652012 -340.645558 -340.644614 -340.681880 24.536 -1274.461366 -1281.965119 -1289.077306 -1188.328854 975 gdb_976 c1nc(c(o1)N)N 3.76313 3.546530 1.848470 1.5706 52.49 -0.1975 0.0211 0.2186 638.8503 0.092357 -356.716094 -356.709739 -356.708794 -356.746043 23.293 -1166.069227 -1172.745923 -1179.264486 -1086.364916 976 gdb_977 c1c[nH]c(c1O)N 3.72774 3.331620 1.775790 0.5059 55.70 -0.1802 0.0547 0.2349 667.2553 0.103194 -340.656656 -340.649710 -340.648766 -340.687313 25.446 -1277.375518 -1284.570536 -1291.682723 -1191.738110 977 gdb_978 c1coc(c1O)N 3.80501 3.402310 1.809370 0.8686 52.74 -0.1809 0.0344 0.2153 645.8036 0.090579 -360.525610 -360.519011 -360.518067 -360.555895 24.081 -1207.413912 -1213.938123 -1220.457314 -1128.280635 978 gdb_979 c1[nH]c(c(n1)O)N 3.70737 3.525730 1.824660 1.8025 51.68 -0.1938 0.0369 0.2308 640.9807 0.092530 -356.725069 -356.718674 -356.717730 -356.755109 23.537 -1171.701120 -1178.352715 -1184.871906 -1092.053913 979 gdb_980 c1nc(c(o1)N)O 3.71229 3.652560 1.856600 0.9287 48.31 -0.2056 0.0090 0.2146 621.2675 0.079623 -376.594067 -376.587743 -376.586799 -376.624388 22.479 -1101.767125 -1107.574720 -1113.500915 -1029.033811 980 gdb_981 c1c[nH]c(c1N)O 3.93123 3.242010 1.793610 0.4919 55.52 -0.1754 0.0638 0.2392 662.2233 0.103906 -340.658990 -340.652523 -340.651579 -340.688806 24.818 -1278.840124 -1286.335719 -1293.447906 -1192.674981 981 gdb_982 c1[nH]c(c(n1)N)O 3.85467 3.452600 1.838930 1.4602 51.67 -0.1938 0.0447 0.2385 636.6865 0.092694 -356.722498 -356.716277 -356.715333 -356.752206 23.334 -1170.087794 -1176.848576 -1183.367767 -1090.232254 982 gdb_983 c1coc(c1N)O 3.79505 3.410670 1.810110 0.5369 52.28 -0.1856 0.0309 0.2165 646.3254 0.090801 -360.526636 -360.520161 -360.519217 -360.556668 23.893 -1208.057736 -1214.659759 -1221.178950 -1128.765699 983 gdb_984 c1c[nH]c(c1O)O 3.87258 3.320760 1.794730 1.2175 51.73 -0.1747 0.0573 0.2320 645.3143 0.090592 -360.533083 -360.526491 -360.525547 -360.563056 24.676 -1212.103287 -1218.631891 -1225.151082 -1132.774227 984 gdb_985 c1[nH]c(c(n1)O)O 3.74627 3.599200 1.835630 1.6377 48.07 -0.1804 0.0395 0.2198 620.4427 0.079300 -376.599676 -376.593189 -376.592245 -376.629756 23.364 -1105.286822 -1110.992134 -1116.918329 -1032.402280 985 gdb_986 Cc1c[nH]cc1C 3.63958 3.079520 1.703210 1.5530 67.02 -0.1946 0.0566 0.2512 744.2742 0.137461 -288.688929 -288.681580 -288.680636 -288.720008 26.981 -1582.564520 -1592.173566 -1601.064741 -1477.699609 986 gdb_987 Cc1c[nH]cc1N 3.75676 3.123720 1.728320 1.7114 63.55 -0.1733 0.0597 0.2329 715.2060 0.126502 -304.732336 -304.725068 -304.724124 -304.763129 26.984 -1461.198632 -1469.969325 -1478.267504 -1362.531627 987 gdb_988 Cc1c[nH]cc1O 3.79082 3.152010 1.739650 1.7284 59.45 -0.1843 0.0539 0.2382 695.8608 0.113814 -324.610229 -324.603060 -324.602116 -324.641094 26.093 -1396.846329 -1404.790593 -1412.495776 -1304.962069 988 gdb_989 Cc1cocc1C 3.65038 3.110500 1.715070 1.0697 62.57 -0.2131 0.0299 0.2430 727.9662 0.125199 -308.557865 -308.550869 -308.549925 -308.588663 25.392 -1512.591619 -1521.533622 -1529.831801 -1414.287942 989 gdb_990 Cc1cocc1N 3.78434 3.150780 1.742200 1.8042 59.23 -0.1927 0.0345 0.2272 698.3486 0.114432 -324.601619 -324.594822 -324.593877 -324.632012 25.208 -1391.443477 -1399.621174 -1407.325729 -1299.263032 990 gdb_991 c1c(c(c[nH]1)N)N 3.92426 3.150250 1.759050 1.2377 59.91 -0.1708 0.0640 0.2348 684.8792 0.115587 -320.776316 -320.769025 -320.768081 -320.807481 26.767 -1340.192307 -1348.059387 -1355.764570 -1248.136109 991 gdb_992 c1c(c(c[nH]1)O)N 4.02740 3.141610 1.781630 3.1268 55.54 -0.1829 0.0472 0.2300 664.0796 0.103814 -340.655117 -340.648528 -340.647584 -340.685190 24.948 -1276.409782 -1283.828821 -1290.941008 -1190.405908 992 gdb_993 c1c(c(co1)N)N 3.96980 3.173870 1.774950 1.5036 55.75 -0.1911 0.0401 0.2312 667.5396 0.103842 -340.645995 -340.639435 -340.638490 -340.676096 24.742 -1270.685645 -1278.122881 -1285.234441 -1184.699341 993 gdb_994 c1c(c(c[nH]1)O)O 3.99575 3.219910 1.783130 2.9398 51.69 -0.1861 0.0534 0.2395 646.5172 0.090062 -360.531175 -360.524066 -360.523122 -360.562402 25.271 -1210.906000 -1217.110181 -1223.629372 -1132.363836 994 gdb_995 Cc1cccn1C 3.88827 3.170340 1.785370 2.0775 67.42 -0.1910 0.0511 0.2421 718.2272 0.137574 -288.682324 -288.675088 -288.674144 -288.713769 26.091 -1578.419823 -1588.099777 -1596.990952 -1473.784580 995 gdb_996 Cn1cccc1N 3.96414 3.232380 1.813300 1.7250 63.78 -0.1817 0.0545 0.2363 691.1415 0.126890 -304.727460 -304.720443 -304.719499 -304.758236 25.772 -1458.138898 -1467.067096 -1475.365275 -1359.461225 996 gdb_997 Cn1cccc1O 4.06611 3.264670 1.831920 1.1867 59.45 -0.1787 0.0612 0.2400 669.7830 0.114073 -324.606050 -324.599064 -324.598120 -324.637077 25.178 -1394.223969 -1402.283067 -1409.988250 -1302.441365 997 gdb_998 Cc1nccn1C 3.87635 3.329070 1.832230 3.7673 62.88 -0.2105 0.0365 0.2471 691.9459 0.126291 -304.744503 -304.737403 -304.736458 -304.776340 24.819 -1468.833534 -1477.709649 -1486.007200 -1370.821648 998 gdb_999 Cn1ccnc1O 4.05002 3.446850 1.884260 2.4520 55.05 -0.2013 0.0473 0.2485 643.5085 0.103382 -340.675814 -340.669226 -340.668282 -340.707078 23.333 -1289.397336 -1296.817002 -1303.929189 -1204.140825 999 gdb_1000 Cc1cncn1C 3.92760 3.219070 1.809170 4.0475 62.88 -0.2110 0.0372 0.2483 697.1187 0.126618 -304.742823 -304.735902 -304.734958 -304.773620 24.648 -1467.779319 -1476.767758 -1485.065937 -1369.114824 1000 gdb_1001 Cn1cncc1O 4.14183 3.300900 1.858380 3.2284 55.16 -0.1984 0.0470 0.2454 648.2207 0.103022 -340.664901 -340.658180 -340.657236 -340.695735 23.654 -1282.549330 -1289.885538 -1296.997725 -1197.022991 1001 gdb_1002 Cn1cc[nH]c1=O 4.12084 3.399070 1.884900 3.4953 55.38 -0.1908 0.0385 0.2293 642.7623 0.103394 -340.693392 -340.686888 -340.685944 -340.723690 23.477 -1300.427689 -1307.900066 -1315.012253 -1214.565005 1002 gdb_1003 CN1C=COC1=N 4.11426 3.433580 1.894090 3.1150 56.61 -0.1889 0.0283 0.2172 643.3484 0.102517 -340.654874 -340.648235 -340.647291 -340.686744 23.322 -1276.257297 -1283.644961 -1290.757148 -1191.381057 1003 gdb_1004 Cn1ccoc1=O 4.18683 3.455160 1.915990 4.5793 51.50 -0.2148 0.0208 0.2355 624.5552 0.091043 -360.564233 -360.558066 -360.557121 -360.594356 21.876 -1231.650192 -1238.445487 -1244.964051 -1152.415258 1004 gdb_1005 C#Cc1ccc[nH]1 9.01478 1.965430 1.613630 1.6894 67.41 -0.2014 0.0006 0.2020 717.6309 0.091500 -286.248451 -286.242460 -286.241516 -286.277934 22.900 -1306.845851 -1313.752842 -1320.272033 -1227.721359 1005 gdb_1006 C#Cc1ccco1 9.28384 2.007620 1.650670 0.9458 63.52 -0.2176 -0.0207 0.1969 695.0087 0.078838 -306.113519 -306.107793 -306.106849 -306.142861 21.464 -1234.445745 -1240.630474 -1246.556669 -1161.970338 1006 gdb_1007 C#Cc1cnc[nH]1 9.56141 1.968980 1.632750 3.1560 62.39 -0.2202 -0.0122 0.2080 695.7367 0.080209 -302.306196 -302.300429 -302.299484 -302.335569 21.461 -1194.477187 -1200.635560 -1206.561128 -1121.661042 1007 gdb_1008 C#Cc1cnco1 9.85901 2.010370 1.669860 1.2645 58.60 -0.2380 -0.0350 0.2030 673.5790 0.067576 -322.172641 -322.167108 -322.166164 -322.201892 20.117 -1122.941161 -1128.357818 -1133.691017 -1056.786024 1008 gdb_1009 C#Cc1[nH]ccn1 9.37045 2.033980 1.671220 3.6066 62.77 -0.2204 -0.0156 0.2049 686.5481 0.080084 -302.303890 -302.298152 -302.297208 -302.333219 21.450 -1193.030151 -1199.206722 -1205.132917 -1120.186396 1009 gdb_1010 C#Cc1ncco1 9.64623 2.078770 1.710220 1.4875 58.76 -0.2403 -0.0390 0.2013 664.2358 0.067428 -322.169697 -322.164180 -322.163236 -322.198917 20.134 -1121.093774 -1126.520472 -1131.853671 -1054.919185 1010 gdb_1011 c1cc([nH]c1)C#N 8.97887 1.992060 1.630350 4.4099 60.82 -0.2336 -0.0234 0.2101 691.8345 0.081553 -302.353948 -302.348406 -302.347462 -302.383224 20.457 -1224.441996 -1230.741559 -1236.667754 -1151.564984 1011 gdb_1012 c1cc(oc1)C#N 9.26235 2.033460 1.667400 4.7027 56.92 -0.2523 -0.0466 0.2057 670.0093 0.068754 -322.216227 -322.210914 -322.209970 -322.245374 19.154 -1150.291768 -1155.846478 -1161.179677 -1084.071371 1012 gdb_1013 c1c([nH]cn1)C#N 9.51816 1.995470 1.649630 3.5836 56.07 -0.2551 -0.0376 0.2175 670.2864 0.070143 -318.409788 -318.404445 -318.403501 -318.438964 19.114 -1110.877928 -1116.413185 -1121.746384 -1044.315538 1013 gdb_1014 c1c(ocn1)C#N 9.83231 2.035840 1.686620 2.7733 52.24 -0.2763 -0.0623 0.2140 648.9718 0.057354 -338.273162 -338.268017 -338.267072 -338.302227 17.914 -1037.414822 -1042.185772 -1046.925348 -977.520343 1014 gdb_1015 c1cnc([nH]1)C#N 9.33930 2.061410 1.688680 5.4748 56.52 -0.2529 -0.0417 0.2111 661.5936 0.069910 -318.406529 -318.401195 -318.400251 -318.435662 19.197 -1108.832876 -1114.373780 -1119.706979 -1042.243503 1015 gdb_1016 c1coc(n1)C#N 9.63697 2.104710 1.727440 4.7347 52.55 -0.2753 -0.0673 0.2080 640.2059 0.057098 -338.268974 -338.263825 -338.262881 -338.298006 18.031 -1034.786814 -1039.555255 -1044.295458 -974.871627 1016 gdb_1017 C#Cc1cc[nH]c1 9.08760 1.915290 1.581890 2.8340 65.16 -0.2054 0.0167 0.2222 727.2033 0.091471 -286.246880 -286.240878 -286.239934 -286.276357 23.043 -1305.860034 -1312.760123 -1319.279314 -1226.731777 1017 gdb_1018 C#Cc1c[nH]cn1 9.45643 1.980070 1.637250 4.1333 61.03 -0.2181 0.0050 0.2231 696.2961 0.080033 -302.303791 -302.298031 -302.297086 -302.333127 21.600 -1192.968028 -1199.130793 -1205.056361 -1120.128665 1018 gdb_1019 C#Cc1ccoc1 9.38813 1.917520 1.592300 0.4381 60.39 -0.2252 -0.0079 0.2173 710.3239 0.078918 -306.112153 -306.106413 -306.105469 -306.141522 21.562 -1233.588568 -1239.764511 -1245.690706 -1161.130103 1019 gdb_1020 C#Cc1cocn1 9.77100 1.980320 1.646600 1.6111 56.32 -0.2394 -0.0210 0.2184 680.2020 0.067486 -322.170570 -322.165034 -322.164090 -322.199819 20.240 -1121.641590 -1127.056365 -1132.389564 -1055.485198 1020 gdb_1021 c1c[nH]cc1C#N 9.05071 1.942030 1.598940 6.3590 58.94 -0.2362 -0.0066 0.2296 700.6498 0.081599 -302.355005 -302.349469 -302.348525 -302.384265 20.530 -1225.105273 -1231.408601 -1237.334796 -1152.218221 1021 gdb_1022 c1c(nc[nH]1)C#N 9.42679 2.006930 1.654660 7.3289 54.88 -0.2538 -0.0199 0.2339 670.6291 0.070003 -318.409670 -318.404343 -318.403399 -318.438795 19.222 -1110.803882 -1116.349179 -1121.682378 -1044.209489 1022 gdb_1023 c1cocc1C#N 9.34682 1.943930 1.609240 3.9819 54.46 -0.2568 -0.0328 0.2240 684.2208 0.068859 -322.217569 -322.212244 -322.211300 -322.246743 19.235 -1151.133885 -1156.681065 -1162.014264 -1084.930431 1023 gdb_1024 c1c(nco1)C#N 9.73534 2.006800 1.663830 4.6457 50.44 -0.2774 -0.0473 0.2302 654.9897 0.057283 -338.273553 -338.268409 -338.267465 -338.302609 18.024 -1037.660178 -1042.431756 -1047.171959 -977.760051 1024 gdb_1025 c1cc([nH]c1)C=O 8.01267 2.007750 1.605470 4.3627 61.64 -0.2294 -0.0431 0.1863 709.7198 0.092096 -323.428670 -323.422913 -323.421969 -323.458213 21.157 -1283.259043 -1290.312244 -1296.831435 -1203.916177 1025 gdb_1026 c1cc(oc1)C=O 8.19008 2.096920 1.669480 4.0399 57.19 -0.2490 -0.0596 0.1894 679.6311 0.079467 -343.292778 -343.287243 -343.286298 -343.322250 19.823 -1210.256528 -1216.560483 -1222.486051 -1137.606674 1026 gdb_1027 c1c([nH]cn1)C=O 8.37541 2.018200 1.626310 4.5223 56.20 -0.2497 -0.0566 0.1930 687.6518 0.080641 -339.483894 -339.478286 -339.477342 -339.513413 19.894 -1169.308428 -1175.565948 -1181.492143 -1096.327876 1027 gdb_1028 c1c(ocn1)C=O 8.66141 2.094920 1.686910 1.8419 51.99 -0.2678 -0.0741 0.1937 658.7293 0.068100 -359.350089 -359.344702 -359.343758 -359.379518 18.595 -1097.615525 -1103.123171 -1108.456370 -1031.316062 1028 gdb_1029 c1cnc([nH]1)C=O 8.35462 2.066830 1.656930 5.8712 57.43 -0.2477 -0.0592 0.1885 681.5642 0.080405 -339.479764 -339.474190 -339.473246 -339.509221 19.949 -1166.716816 -1172.995671 -1178.921866 -1093.697359 1029 gdb_1030 c1coc(n1)C=O 8.58513 2.105930 1.691100 4.3222 52.75 -0.2688 -0.0791 0.1897 660.3451 0.067721 -359.345792 -359.340374 -359.339429 -359.375205 18.814 -1094.919119 -1100.407313 -1105.739884 -1028.609615 1030 gdb_1031 c1c[nH]cc1C=O 7.99151 1.986030 1.590710 4.6613 58.98 -0.2273 -0.0298 0.1975 713.4916 0.092211 -323.427722 -323.421948 -323.421004 -323.457314 21.210 -1282.664164 -1289.706698 -1296.225889 -1203.352046 1031 gdb_1032 c1c(nc[nH]1)C=O 8.39202 2.032730 1.636360 6.8913 55.26 -0.2422 -0.0372 0.2050 686.5487 0.080548 -339.481708 -339.476121 -339.475177 -339.511215 19.978 -1167.936694 -1174.207391 -1180.133586 -1094.948612 1032 gdb_1033 c1cocc1C=O 8.20067 1.989370 1.600990 3.0141 54.04 -0.2469 -0.0513 0.1956 697.2754 0.079382 -343.290242 -343.284619 -343.283675 -343.319839 20.026 -1208.665165 -1214.913900 -1220.840095 -1136.093749 1033 gdb_1034 c1c(nco1)C=O 8.63380 2.033840 1.646080 4.2594 50.43 -0.2599 -0.0583 0.2016 670.2078 0.067869 -359.346839 -359.341418 -359.340474 -359.376316 18.797 -1095.576121 -1101.062432 -1106.395631 -1029.306778 1034 gdb_1035 c1ccn(c1)C=O 8.02784 2.141450 1.690500 2.3278 58.85 -0.2311 -0.0376 0.1934 681.5415 0.092027 -323.431776 -323.426165 -323.425221 -323.461175 20.718 -1285.208085 -1292.352903 -1298.872094 -1205.774859 1035 gdb_1036 c1cn(cn1)C=O 8.34961 2.159520 1.715760 2.9341 53.77 -0.2518 -0.0549 0.1969 659.4371 0.080507 -339.486095 -339.480600 -339.479656 -339.515490 19.540 -1170.689576 -1177.018004 -1182.944199 -1097.631213 1036 gdb_1037 CN=c1[nH]cco1 7.59148 2.144900 1.689990 3.1203 57.57 -0.1875 0.0308 0.2183 711.5285 0.101895 -340.648620 -340.641626 -340.640682 -340.680619 23.906 -1272.332856 -1279.497754 -1286.609941 -1187.537565 1037 gdb_1038 CN=c1occo1 7.79662 2.160800 1.709770 3.0669 53.52 -0.2156 0.0162 0.2318 695.4697 0.090007 -360.518768 -360.512366 -360.511421 -360.549979 22.015 -1203.120496 -1209.768326 -1216.286890 -1124.568292 1038 gdb_1039 CCc1ccc[nH]1 6.59188 1.868010 1.604060 1.8514 67.23 -0.1938 0.0483 0.2422 804.5223 0.138636 -288.685117 -288.678228 -288.677284 -288.716282 25.594 -1580.172456 -1590.070155 -1598.961330 -1475.361510 1039 gdb_1040 CCc1ccco1 6.74576 1.939380 1.648800 0.4655 63.28 -0.2123 0.0232 0.2355 775.2868 0.126129 -308.555641 -308.549040 -308.548096 -308.586483 24.157 -1511.196039 -1520.385909 -1528.684088 -1412.919972 1040 gdb_1041 CCc1cnco1 7.07354 1.938360 1.664510 2.0970 58.91 -0.2358 0.0065 0.2423 754.0224 0.114920 -324.616343 -324.609931 -324.608986 -324.647060 22.821 -1400.682919 -1409.102207 -1416.806763 -1308.705788 1041 gdb_1042 CCc1[nH]ccn1 6.73652 1.926800 1.676190 3.4175 62.81 -0.2142 0.0354 0.2496 770.3793 0.127282 -304.746925 -304.740221 -304.739277 -304.778331 24.253 -1470.353361 -1479.477969 -1487.776148 -1372.071019 1042 gdb_1043 CCc1ncco1 6.93387 2.004050 1.707720 1.3811 58.79 -0.2364 0.0081 0.2445 743.4440 0.114793 -324.618078 -324.611630 -324.610686 -324.649035 22.922 -1401.771647 -1410.168345 -1417.873528 -1309.945118 1043 gdb_1044 CNc1ccc[nH]1 6.90242 1.935640 1.661110 1.4034 63.67 -0.1857 0.0529 0.2386 766.8327 0.127397 -304.721921 -304.715120 -304.714175 -304.752964 25.007 -1454.663126 -1463.726866 -1472.024417 -1356.152998 1044 gdb_1045 CNc1ccco1 7.31556 2.069210 1.660880 1.5031 60.74 -0.1783 0.0405 0.2189 737.9509 0.114677 -324.594534 -324.587887 -324.586943 -324.625443 24.030 -1386.997575 -1395.269399 -1402.974582 -1295.140925 1045 gdb_1046 CNc1cnco1 7.69720 2.059030 1.679530 3.0627 56.58 -0.1976 0.0213 0.2189 717.2702 0.103519 -340.654582 -340.648167 -340.647223 -340.685303 22.613 -1276.074064 -1283.602290 -1290.714477 -1190.476817 1046 gdb_1047 CNc1ncco1 7.77972 2.099340 1.675630 1.8321 56.04 -0.1999 0.0319 0.2318 716.9014 0.103522 -340.663929 -340.657502 -340.656558 -340.694315 22.842 -1281.939391 -1289.460086 -1296.572273 -1196.131928 1047 gdb_1048 COc1ccc[nH]1 7.38584 2.086730 1.644180 3.0463 59.96 -0.1782 0.0630 0.2411 734.5473 0.114342 -324.593866 -324.587081 -324.586137 -324.626459 24.416 -1386.578399 -1394.763627 -1402.468810 -1295.778475 1048 gdb_1049 COc1ccco1 7.53035 2.174160 1.705290 1.0339 56.25 -0.1935 0.0365 0.2300 704.1997 0.102091 -344.468531 -344.462063 -344.461119 -344.500052 22.803 -1320.200497 -1327.696092 -1334.808279 -1235.465447 1049 gdb_1050 COc1cnc[nH]1 7.76234 2.071040 1.652040 3.1775 55.42 -0.2003 0.0447 0.2449 716.6718 0.103704 -340.657197 -340.650893 -340.649949 -340.687429 22.668 -1277.715001 -1285.312880 -1292.425067 -1191.810901 1050 gdb_1051 COc1cnco1 7.84504 2.135570 1.739160 2.8014 52.12 -0.2212 0.0114 0.2326 684.9652 0.090865 -360.527122 -360.520858 -360.519914 -360.558357 21.373 -1208.362706 -1215.097132 -1221.616323 -1129.825562 1051 gdb_1052 COc1[nH]ccn1 7.73587 2.153570 1.702660 2.1716 55.34 -0.2009 0.0513 0.2522 703.9166 0.103673 -340.667053 -340.660679 -340.659735 -340.697351 22.797 -1283.899729 -1291.453683 -1298.565870 -1198.037045 1052 gdb_1053 COc1ncco1 7.93640 2.202910 1.743280 0.2234 51.50 -0.2226 0.0234 0.2460 681.0569 0.091378 -360.536920 -360.530866 -360.529922 -360.566989 21.224 -1214.511039 -1221.377243 -1227.896434 -1135.242220 1053 gdb_1054 c1coc(n1)CN 7.52485 2.009970 1.615100 1.6418 54.60 -0.2412 0.0052 0.2464 730.6555 0.104021 -340.659506 -340.653104 -340.652159 -340.690582 22.424 -1279.163919 -1286.700302 -1293.811861 -1193.789437 1054 gdb_1055 c1cc([nH]c1)CO 7.08663 1.972250 1.596930 2.1981 60.33 -0.1958 0.0403 0.2360 749.0718 0.115349 -324.605411 -324.598887 -324.597943 -324.636004 24.059 -1393.822991 -1402.171998 -1409.877181 -1301.768048 1055 gdb_1056 c1cc(oc1)CO 7.33028 1.940030 1.577140 1.3285 55.81 -0.2200 0.0140 0.2340 740.7571 0.102792 -344.473681 -344.467394 -344.466450 -344.504224 22.717 -1323.432169 -1331.041343 -1338.153530 -1238.083415 1056 gdb_1057 c1c([nH]cn1)CO 7.49983 1.929130 1.567930 4.8687 55.77 -0.2150 0.0302 0.2452 740.2332 0.103681 -340.660061 -340.653531 -340.652587 -340.691257 22.932 -1279.512186 -1286.968248 -1294.080435 -1194.213005 1057 gdb_1058 c1c(ocn1)CO 7.64752 1.953470 1.592030 1.7385 51.44 -0.2430 -0.0015 0.2415 718.7942 0.091537 -360.533387 -360.527283 -360.526339 -360.563802 21.414 -1212.294050 -1219.128878 -1225.648069 -1133.242348 1058 gdb_1059 c1cnc([nH]1)CO 7.36199 2.067990 1.641560 3.2061 55.38 -0.2134 0.0357 0.2491 715.2911 0.103891 -340.667317 -340.660909 -340.659965 -340.697997 22.855 -1284.065392 -1291.598010 -1298.710197 -1198.442416 1059 gdb_1060 c1coc(n1)CO 7.63260 2.074740 1.648000 2.6712 51.28 -0.2485 -0.0038 0.2447 698.6762 0.091070 -360.537290 -360.530993 -360.530048 -360.568252 21.646 -1214.743217 -1221.456936 -1227.975500 -1136.034763 1060 gdb_1061 CCc1cc[nH]c1 6.64589 1.815880 1.568120 1.7799 66.70 -0.1989 0.0515 0.2504 816.0269 0.138594 -288.683173 -288.676268 -288.675324 -288.714329 25.695 -1578.952579 -1588.840238 -1597.731413 -1474.135985 1061 gdb_1062 CCc1c[nH]cn1 6.87706 1.902680 1.629710 3.3300 62.72 -0.2162 0.0365 0.2527 778.6349 0.127344 -304.745635 -304.738997 -304.738053 -304.776487 24.269 -1469.543874 -1478.709898 -1487.008077 -1370.913892 1062 gdb_1063 CCc1ccoc1 6.83457 1.819900 1.572830 0.8155 62.32 -0.2185 0.0238 0.2423 799.0433 0.126187 -308.551230 -308.544620 -308.543676 -308.582129 24.173 -1508.428097 -1517.612319 -1525.910498 -1410.187798 1063 gdb_1064 CCc1cocn1 7.33744 1.928440 1.556380 1.3152 57.91 -0.2387 0.0086 0.2473 771.9223 0.114746 -324.614459 -324.608044 -324.607100 -324.645273 22.939 -1399.500692 -1407.918098 -1415.623281 -1307.584429 1064 gdb_1065 CNc1cc[nH]c1 7.25818 1.952730 1.559540 1.3933 63.62 -0.1704 0.0575 0.2278 778.1710 0.127208 -304.720708 -304.713909 -304.712965 -304.751168 25.578 -1453.901957 -1462.966952 -1471.265132 -1355.025992 1065 gdb_1066 CNc1c[nH]cn1 7.54213 2.009770 1.613230 2.7506 59.78 -0.1787 0.0416 0.2203 747.0292 0.115965 -320.786990 -320.780414 -320.779470 -320.817365 24.132 -1346.890338 -1355.206087 -1362.911270 -1254.338408 1066 gdb_1067 CNc1ccoc1 7.43399 1.959520 1.571020 1.7350 59.38 -0.1898 0.0312 0.2210 760.6560 0.114923 -324.589539 -324.583091 -324.582147 -324.619783 23.926 -1383.863168 -1392.259866 -1399.965049 -1291.589225 1067 gdb_1068 CNc1cocn1 7.74692 2.011710 1.620840 1.6010 55.52 -0.1986 0.0135 0.2122 731.0147 0.103561 -340.656628 -340.650307 -340.649363 -340.686868 22.711 -1277.357948 -1284.945159 -1292.057346 -1191.458868 1068 gdb_1069 COc1cc[nH]c1 7.41932 2.026450 1.607980 2.4475 59.51 -0.1888 0.0518 0.2406 745.1256 0.114821 -324.595526 -324.588995 -324.588051 -324.625787 24.264 -1387.620064 -1395.964679 -1403.669862 -1295.356789 1069 gdb_1070 COc1c[nH]cn1 7.76066 2.113890 1.678890 2.5599 55.93 -0.1948 0.0329 0.2277 709.3547 0.103582 -340.661797 -340.655427 -340.654483 -340.692242 22.784 -1280.601542 -1288.158005 -1295.270192 -1194.831102 1070 gdb_1071 COc1ccoc1 7.59039 2.036490 1.622270 0.9543 55.31 -0.2094 0.0248 0.2342 727.1103 0.102566 -344.463291 -344.457126 -344.456181 -344.493322 22.554 -1316.912350 -1324.598080 -1331.709640 -1231.242311 1071 gdb_1072 COc1cocn1 7.98132 2.110680 1.687000 0.1961 51.81 -0.2164 0.0031 0.2194 693.5577 0.091093 -360.529236 -360.523085 -360.522140 -360.559696 21.379 -1209.689260 -1216.494595 -1223.013158 -1130.665796 1072 gdb_1073 c1c[nH]cc1CO 7.09786 1.879070 1.535310 2.7860 59.22 -0.2053 0.0423 0.2476 767.5661 0.115456 -324.604156 -324.597624 -324.596680 -324.634840 24.158 -1393.035467 -1401.379454 -1409.084637 -1301.037628 1073 gdb_1074 c1c(nc[nH]1)CO 7.48287 1.971680 1.575820 2.0241 55.16 -0.2147 0.0385 0.2532 734.8105 0.103636 -340.664407 -340.657874 -340.656930 -340.695448 23.088 -1282.239340 -1289.693520 -1296.805707 -1196.842896 1074 gdb_1075 c1cocc1CO 7.30669 1.892020 1.537150 1.4662 54.83 -0.2247 0.0168 0.2415 750.9907 0.102952 -344.470970 -344.464719 -344.463775 -344.501380 22.715 -1321.730992 -1329.362756 -1336.474943 -1236.298779 1075 gdb_1076 c1c(nco1)CO 7.66386 1.975440 1.586130 1.1142 50.99 -0.2382 0.0079 0.2461 718.2476 0.091162 -360.532987 -360.526716 -360.525772 -360.563644 21.719 -1212.043046 -1218.773080 -1225.292271 -1133.143202 1076 gdb_1077 CCn1cccc1 6.54145 1.941850 1.691690 2.0863 66.65 -0.1997 0.0474 0.2470 778.2199 0.138541 -288.678720 -288.671959 -288.671014 -288.709817 25.042 -1576.158281 -1586.136302 -1595.026849 -1471.304665 1077 gdb_1078 CCn1ccnc1 6.90896 1.945750 1.696000 4.0161 62.11 -0.2201 0.0337 0.2538 758.3035 0.127390 -304.738393 -304.731835 -304.730891 -304.769404 23.624 -1464.999454 -1474.215679 -1482.513858 -1366.469246 1078 gdb_1079 c1cc2n(c1)CC2 6.48147 2.879790 2.045620 2.0543 64.43 -0.1960 0.0558 0.2518 623.2480 0.116366 -287.441165 -287.435599 -287.434654 -287.470710 21.109 -1427.433000 -1436.383789 -1444.088344 -1334.976452 1079 gdb_1080 c1c2n(cn1)CC2 6.83236 2.872980 2.075860 4.0570 59.93 -0.2157 0.0412 0.2569 601.8610 0.105329 -303.497783 -303.492510 -303.491566 -303.526838 19.696 -1314.357134 -1322.602602 -1329.714789 -1227.970480 1080 gdb_1081 c1cn2c(n1)CC2 6.65405 2.972190 2.109670 3.7353 59.69 -0.2158 0.0431 0.2590 596.5324 0.105012 -303.499320 -303.493938 -303.492994 -303.528757 19.872 -1315.321615 -1323.498685 -1330.610872 -1229.174669 1081 gdb_1082 CC#CC(C)(C)C 4.39373 1.359830 1.359820 0.1784 76.21 -0.2404 0.0683 0.3086 1045.3699 0.168385 -273.775864 -273.766335 -273.765391 -273.810583 33.532 -1785.378567 -1796.285928 -1806.956091 -1663.049452 1082 gdb_1083 CC#CC(C)(C)O 4.63514 1.376280 1.362280 1.3077 69.10 -0.2426 0.0502 0.2928 1005.3115 0.144474 -309.699280 -309.689948 -309.689004 -309.734317 32.465 -1600.988185 -1610.241432 -1619.725603 -1491.973556 1083 gdb_1084 CC(C)(C)CC#C 4.29531 1.676010 1.659650 0.6059 72.66 -0.2593 0.0514 0.3107 881.4735 0.168400 -273.765811 -273.756977 -273.756033 -273.798006 33.308 -1779.070219 -1790.413699 -1801.083862 -1655.157271 1084 gdb_1085 CC(C)(C)CC#N 4.30148 1.698520 1.683860 3.9293 67.57 -0.3136 0.0317 0.3453 854.0061 0.158246 -289.875063 -289.866599 -289.865655 -289.907126 31.164 -1699.022661 -1709.709139 -1719.786306 -1581.404256 1085 gdb_1086 CC(C)(CC#C)O 4.55848 1.709640 1.671570 1.8257 65.74 -0.2559 0.0511 0.3070 842.7392 0.144458 -309.692626 -309.683893 -309.682949 -309.724866 32.365 -1596.812740 -1606.441865 -1615.926036 -1486.042968 1086 gdb_1087 CC(C)(CC#N)O 4.55717 1.733560 1.692440 4.8099 60.82 -0.2844 0.0260 0.3105 815.6747 0.134293 -325.801523 -325.793214 -325.792270 -325.833550 30.162 -1516.542416 -1525.548425 -1534.439600 -1412.016359 1087 gdb_1088 CC(C)(C)CC=O 4.13542 1.633350 1.606480 2.6730 67.84 -0.2463 -0.0226 0.2237 893.1598 0.168384 -310.940764 -310.931873 -310.930928 -310.974254 32.047 -1752.178948 -1763.486033 -1774.155568 -1628.822601 1088 gdb_1089 CC(C)(C)NC=O 4.06818 1.915610 1.831110 3.6006 64.64 -0.2461 0.0320 0.2781 808.3652 0.158248 -327.017113 -327.008592 -327.007648 -327.049127 31.372 -1651.484461 -1662.134544 -1672.211711 -1533.579285 1089 gdb_1090 CC(C)(C)OC=O 4.34643 1.657210 1.642860 4.3411 61.50 -0.2670 0.0121 0.2791 858.7256 0.145148 -346.890723 -346.882225 -346.881281 -346.923014 30.464 -1584.444537 -1594.220500 -1603.704671 -1473.450745 1090 gdb_1091 CC(C)(CC=O)O 4.45348 1.598970 1.586650 3.4854 60.84 -0.2411 -0.0169 0.2242 867.4989 0.144446 -346.871133 -346.862389 -346.861444 -346.904195 31.146 -1572.151636 -1581.773231 -1591.256775 -1461.641653 1091 gdb_1092 CC(C)(C)CCO 4.10653 1.402010 1.382190 1.3499 70.67 -0.2609 0.0731 0.3340 1017.7512 0.192336 -312.125621 -312.116140 -312.115196 -312.159175 34.638 -1867.835759 -1880.549719 -1892.405874 -1731.148611 1092 gdb_1093 CC(C)(CCO)O 4.34045 1.438070 1.399650 0.1324 63.64 -0.2573 0.0644 0.3217 969.7830 0.168637 -348.056024 -348.046794 -348.045850 -348.089200 33.548 -1687.829783 -1698.923514 -1709.593677 -1564.020374 1093 gdb_1094 CCCC(C)(C)C 4.02740 1.388110 1.370660 0.0484 77.88 -0.2997 0.0761 0.3758 1075.9653 0.215798 -276.205821 -276.196156 -276.195211 -276.239455 35.867 -2054.495214 -2068.871445 -2081.912965 -1904.743329 1094 gdb_1095 CCCC(C)(C)O 4.25341 1.422380 1.386830 1.2727 70.88 -0.2594 0.0658 0.3252 1028.3180 0.192000 -312.136049 -312.126599 -312.125655 -312.169395 34.823 -1874.379423 -1887.112836 -1898.968991 -1737.561753 1095 gdb_1096 CCOC(C)(C)C 4.06598 1.554130 1.528310 0.9971 71.47 -0.2440 0.0805 0.3245 977.9934 0.191545 -312.129019 -312.119517 -312.118573 -312.162768 34.560 -1869.968035 -1882.668817 -1894.524972 -1733.403251 1096 gdb_1097 CC(C)(C)COC 4.18284 1.527380 1.515280 0.9723 71.53 -0.2516 0.0782 0.3298 977.2869 0.191792 -312.122696 -312.113230 -312.112286 -312.156004 34.198 -1866.000295 -1878.723668 -1890.579823 -1729.158780 1097 gdb_1098 CC(C)(COC)O 4.31774 1.543290 1.537050 0.3832 64.38 -0.2540 0.0761 0.3301 932.5617 0.168052 -348.050463 -348.041129 -348.040185 -348.083789 33.192 -1684.340205 -1695.368676 -1706.038839 -1560.624923 1098 gdb_1099 CC(=O)C(C)(C)C 3.17463 2.291500 1.907760 2.5974 67.15 -0.2367 -0.0077 0.2290 809.0495 0.168115 -310.952875 -310.943784 -310.942840 -310.985913 32.977 -1759.778709 -1770.960292 -1781.630455 -1636.138729 1099 gdb_1100 CC(=O)C(C)(C)O 3.27780 2.350570 1.969820 2.5591 60.44 -0.2405 -0.0104 0.2301 764.3556 0.144105 -346.883049 -346.874108 -346.873164 -346.916540 31.978 -1579.629033 -1589.127009 -1598.611180 -1469.388252 1100 gdb_1101 CC(C)(C)C(=O)N 3.26136 2.338040 1.953430 3.3918 63.51 -0.2389 0.0359 0.2747 777.3008 0.157531 -327.025010 -327.015844 -327.014899 -327.058801 32.795 -1656.439900 -1666.685239 -1676.761779 -1539.649807 1101 gdb_1102 CC(C)([NH3+])C([O-])=O 3.31871 2.429750 2.022710 5.0399 56.21 -0.2472 0.0241 0.2713 729.6326 0.135880 -362.957353 -362.949399 -362.948455 -362.989148 29.265 -1477.651291 -1486.879438 -1495.770613 -1372.723628 1102 gdb_1103 CC(C)(C(=O)N)O 3.38775 2.355830 1.997450 4.6720 56.90 -0.2400 0.0336 0.2736 738.2224 0.133636 -362.945802 -362.936966 -362.936022 -362.978979 31.741 -1470.402934 -1479.077619 -1487.968794 -1366.342489 1103 gdb_1104 CC(C)C(C)(C)C 2.98694 2.147710 1.787530 0.0493 77.05 -0.2968 0.0736 0.3704 897.8057 0.215354 -276.202586 -276.192913 -276.191969 -276.235995 36.540 -2052.465222 -2066.836433 -2079.878581 -1902.572147 1104 gdb_1105 CC(C)C(C)(C)O 3.06680 2.211520 1.838060 1.3142 70.16 -0.2600 0.0673 0.3273 851.0397 0.192033 -312.133805 -312.124516 -312.123572 -312.166370 35.288 -1872.971293 -1885.805735 -1897.661890 -1735.663539 1105 gdb_1106 CC(O)C(C)(C)C 3.05647 2.202950 1.842390 1.4315 69.98 -0.2590 0.0680 0.3270 848.8521 0.192044 -312.131841 -312.122522 -312.121578 -312.164423 35.279 -1871.738865 -1884.554482 -1896.410637 -1734.441779 1106 gdb_1107 CC(O)C(C)(C)O 3.14334 2.261580 1.894420 1.6833 63.11 -0.2613 0.0648 0.3261 803.2300 0.168225 -348.061993 -348.052811 -348.051867 -348.094469 34.301 -1691.575384 -1702.699236 -1713.369399 -1567.326719 1107 gdb_1108 CC(=N)NC(=O)C 5.39663 1.761200 1.350240 5.0811 59.77 -0.2441 -0.0110 0.2331 882.3031 0.123971 -341.886521 -341.878277 -341.877333 -341.920548 27.919 -1421.275255 -1429.432872 -1437.731051 -1324.381590 1108 gdb_1109 CC(=N)NC(=O)N 5.61461 1.790450 1.371020 5.6702 56.17 -0.2454 0.0094 0.2548 846.5743 0.113783 -357.949026 -357.941268 -357.940324 -357.980991 27.526 -1311.893533 -1319.466939 -1327.172122 -1220.083319 1109 gdb_1110 CC(=N)OC(C)=O 5.12958 1.828380 1.620360 2.2030 55.55 -0.2761 -0.0080 0.2681 802.9087 0.110816 -361.758902 -361.750809 -361.749864 -361.792213 26.970 -1353.464122 -1360.827940 -1368.532496 -1262.858725 1110 gdb_1111 CC(=N)OC(N)=O 5.54577 1.927480 1.443100 4.0603 52.65 -0.2671 -0.0025 0.2646 798.1850 0.100727 -377.829134 -377.821606 -377.820662 -377.861613 26.077 -1248.931163 -1255.760343 -1262.872530 -1164.181052 1111 gdb_1112 CC(=O)CC(=O)C 4.10896 1.964970 1.547320 1.4832 58.71 -0.2492 -0.0424 0.2068 819.2534 0.121652 -345.700085 -345.691786 -345.690842 -345.733546 28.109 -1465.160096 -1473.283828 -1481.582007 -1368.271452 1112 gdb_1113 CC(=O)CC(=O)N 5.19895 1.742470 1.380650 2.5427 55.21 -0.2461 -0.0319 0.2142 848.6613 0.111856 -361.774979 -361.767214 -361.766270 -361.807669 27.115 -1363.552584 -1371.122225 -1378.827408 -1272.557504 1113 gdb_1114 CC(=O)NC(=O)C 5.47524 1.741540 1.343450 5.8524 56.02 -0.2424 -0.0193 0.2232 875.0030 0.110956 -361.779217 -361.770918 -361.769974 -361.812848 27.395 -1366.211967 -1373.446519 -1381.151702 -1275.807373 1114 gdb_1115 CC(=O)NC(=N)N 5.54190 1.849660 1.402230 0.6907 57.44 -0.2297 -0.0025 0.2272 831.5653 0.113594 -357.951284 -357.943500 -357.942555 -357.984165 27.304 -1313.310449 -1320.867539 -1328.572095 -1222.075033 1115 gdb_1116 CC(=O)NC(=O)N 5.68971 1.762560 1.375970 6.0988 52.35 -0.2467 -0.0040 0.2427 837.6449 0.100878 -377.842223 -377.834389 -377.833445 -377.874949 26.787 -1257.144628 -1263.781791 -1270.893978 -1172.549512 1116 gdb_1117 NC(=[NH2+])CC([O-])=O 4.45898 1.298710 1.114970 0.6587 52.49 -0.1945 0.0443 0.2387 1015.4306 0.099507 -377.830859 -377.821977 -377.821033 -377.866584 28.935 -1250.013616 -1255.993149 -1263.105336 -1167.300399 1117 gdb_1118 C(C(=O)N)C(=O)N 5.24232 1.812270 1.430050 3.3056 51.31 -0.2438 0.0098 0.2536 801.7128 0.101907 -377.848074 -377.840535 -377.839591 -377.880298 26.616 -1260.816183 -1267.638461 -1274.750648 -1175.906058 1118 gdb_1119 C(=O)(N)NC(=O)N 5.89401 1.774480 1.425780 5.8161 48.57 -0.2545 0.0149 0.2695 798.2635 0.090779 -393.905418 -393.898035 -393.897091 -393.937268 26.151 -1148.195888 -1154.226877 -1160.746068 -1069.428448 1119 gdb_1120 CC(C)CC(=O)C 4.73278 1.484660 1.312650 2.4533 67.94 -0.2422 -0.0085 0.2337 1002.4251 0.168505 -310.955296 -310.946184 -310.945240 -310.989210 31.985 -1761.297909 -1772.466314 -1783.136477 -1638.207626 1120 gdb_1121 CC(C)CC(=O)N 4.79558 1.499090 1.382220 3.3356 64.34 -0.2438 0.0346 0.2784 953.6413 0.158321 -327.026688 -327.017676 -327.016732 -327.060725 31.641 -1657.492860 -1667.834836 -1677.912003 -1540.857135 1121 gdb_1122 CC(C)NC(=O)C 4.64460 1.450120 1.431320 3.4322 65.80 -0.2393 0.0393 0.2786 972.5251 0.157934 -327.026488 -327.017308 -327.016364 -327.062373 31.389 -1657.367358 -1667.603912 -1677.681080 -1541.891269 1122 gdb_1123 CC(C)NC(=O)N 4.85105 1.591830 1.412580 3.3841 61.44 -0.2412 0.0598 0.3010 918.2280 0.147968 -343.087962 -343.079469 -343.078525 -343.120797 30.706 -1547.338675 -1557.117148 -1566.601319 -1436.326058 1123 gdb_1124 CC(C)OC(=O)C 4.72316 1.683560 1.458410 1.8510 61.37 -0.2644 0.0201 0.2846 906.2239 0.145537 -346.908492 -346.899733 -346.898788 -346.942268 30.038 -1595.594745 -1605.206928 -1614.690471 -1485.532804 1124 gdb_1125 CC(C)OC(=O)N 4.87307 1.712790 1.486360 2.2997 57.60 -0.2643 0.0599 0.3242 869.2448 0.135443 -362.972786 -362.964484 -362.963540 -363.005362 29.570 -1487.335637 -1496.345411 -1505.236586 -1382.898059 1125 gdb_1126 CC([NH3+])CC([O-])=O 5.02567 1.676930 1.325610 6.4355 57.38 -0.2460 0.0311 0.2771 893.6488 0.137025 -362.957295 -362.949690 -362.948746 -362.989030 27.757 -1477.614895 -1487.062043 -1495.953218 -1372.649582 1126 gdb_1127 CC(O)CC(C)=O 4.52720 1.622050 1.396040 3.5646 61.19 -0.2379 -0.0081 0.2299 917.6721 0.145363 -346.879260 -346.870545 -346.869601 -346.912809 30.598 -1577.251402 -1586.891195 -1596.375366 -1467.047016 1127 gdb_1128 CC(O)CC(N)=O 5.33936 1.646930 1.317970 4.7725 57.81 -0.2486 0.0191 0.2677 901.9055 0.135762 -362.958208 -362.949980 -362.949036 -362.990904 29.418 -1478.187811 -1487.244021 -1496.135196 -1373.825534 1128 gdb_1129 C[NH+](C)CC([O-])=O 5.07689 1.594090 1.526440 5.0268 57.61 -0.2454 0.0192 0.2646 863.0532 0.136073 -362.937518 -362.929719 -362.928774 -362.969586 27.655 -1465.204650 -1474.530061 -1483.420608 -1360.448297 1129 gdb_1130 CC(C)CC(C)C 4.07049 1.348460 1.283630 0.0889 77.99 -0.2993 0.0791 0.3784 1110.9484 0.216054 -276.205920 -276.196248 -276.195304 -276.240153 35.464 -2054.557337 -2068.929176 -2081.971323 -1905.181330 1130 gdb_1131 CC(C)CC(C)O 4.32241 1.381540 1.308780 1.3628 71.24 -0.2617 0.0712 0.3329 1057.3976 0.192564 -312.132858 -312.123425 -312.122481 -312.166682 34.288 -1872.377042 -1885.121122 -1896.977277 -1735.859321 1131 gdb_1132 CC(C)OC(C)C 4.06437 1.543530 1.367610 1.0249 71.72 -0.2419 0.0805 0.3224 1021.1314 0.191749 -312.131398 -312.121927 -312.120983 -312.165172 34.217 -1871.460879 -1884.181114 -1896.037269 -1734.911783 1132 gdb_1133 CC(O)CC(C)O 4.54798 1.372420 1.355190 0.5234 64.36 -0.2526 0.0745 0.3271 1009.7692 0.169012 -348.060054 -348.050872 -348.049928 -348.093433 33.159 -1690.358644 -1701.482496 -1712.152659 -1566.676620 1133 gdb_1134 CC1(C)CC(=N)O1 5.12285 1.995410 1.888730 3.0346 62.19 -0.2570 0.0325 0.2895 753.8750 0.135770 -325.793945 -325.786706 -325.785761 -325.824817 27.264 -1511.787153 -1521.464596 -1530.355144 -1406.536323 1134 gdb_1135 CC1(CC(=O)C1)C 4.92901 1.862190 1.776890 2.9233 64.37 -0.2386 -0.0171 0.2215 792.7756 0.146177 -309.738198 -309.730638 -309.729694 -309.769847 28.491 -1625.409580 -1635.774773 -1645.258945 -1514.268951 1135 gdb_1136 CC1(CC(=O)N1)C 5.16316 1.912850 1.811720 3.9727 61.35 -0.2442 0.0400 0.2842 767.4844 0.135678 -325.812885 -325.805432 -325.804488 -325.844193 27.847 -1523.672173 -1533.215330 -1542.106505 -1418.694938 1136 gdb_1137 CC1(CC(=O)O1)C 5.16320 2.009900 1.895040 4.3041 57.07 -0.2696 0.0150 0.2846 734.2180 0.123755 -345.698757 -345.691694 -345.690750 -345.729482 26.255 -1464.326764 -1473.226097 -1481.524276 -1365.721255 1137 gdb_1138 CC1(CC(=O)C1)O 5.15746 1.882650 1.806890 3.2015 57.32 -0.2398 -0.0195 0.2203 748.7937 0.122494 -345.664882 -345.657621 -345.656677 -345.695982 27.380 -1443.069897 -1451.844983 -1460.143162 -1344.699704 1138 gdb_1139 CC1(CC(C1)O)C 4.77422 1.767300 1.656230 1.5303 67.01 -0.2539 0.0746 0.3286 850.7327 0.170464 -310.915653 -310.907707 -310.906762 -310.947014 30.604 -1736.421569 -1748.321650 -1758.991186 -1611.729256 1139 gdb_1140 CC1(O)CC(O)C1 4.55793 2.064670 1.868070 0.4590 60.22 -0.2499 0.0765 0.3264 750.1018 0.146823 -346.843297 -346.835676 -346.834732 -346.874260 29.349 -1554.684295 -1565.010584 -1574.494755 -1442.857172 1140 gdb_1141 CC1CC(C1)(C)C 4.65341 1.753040 1.645370 0.0846 74.65 -0.2778 0.0823 0.3600 900.4961 0.193990 -274.991042 -274.982821 -274.981877 -275.022667 31.760 -1920.062078 -1933.567327 -1945.423482 -1782.420489 1141 gdb_1142 CC1CC(C)(C)O1 4.67640 1.945590 1.793660 1.5121 67.47 -0.2383 0.0836 0.3219 825.0520 0.169811 -310.923406 -310.915300 -310.914355 -310.955303 30.357 -1741.286647 -1753.086326 -1763.755862 -1616.930678 1142 gdb_1143 CC1CC(C)(O)C1 4.89200 1.764110 1.669780 1.3766 67.58 -0.2514 0.0746 0.3259 856.6259 0.170224 -310.919833 -310.911834 -310.910889 -310.951299 30.706 -1739.044557 -1750.911380 -1761.580915 -1614.418132 1143 gdb_1144 CC1(CN(C1)C)O 5.10299 1.834990 1.738710 1.9153 64.99 -0.2066 0.0692 0.2757 820.2803 0.158373 -326.950540 -326.942603 -326.941659 -326.982019 29.667 -1609.709305 -1620.725853 -1630.803020 -1491.468411 1144 gdb_1145 CC1(CC1(C)C)C 3.28838 2.399960 1.827740 0.0814 74.94 -0.2509 0.0809 0.3318 835.5467 0.192548 -274.987245 -274.978314 -274.977370 -275.019388 33.779 -1917.679427 -1930.739144 -1942.595299 -1780.362887 1145 gdb_1146 CC1(C)CC1(C)O 3.37392 2.475930 1.888210 1.2791 67.97 -0.2450 0.0744 0.3194 787.4978 0.168889 -310.914919 -310.906297 -310.905353 -310.946680 32.639 -1735.960978 -1747.436862 -1758.107026 -1611.519668 1146 gdb_1147 CC1(C(O1)(C)C)C 3.51238 2.461360 1.817310 1.7675 67.71 -0.2522 0.0838 0.3359 802.5634 0.167838 -310.922181 -310.913076 -310.912132 -310.955390 32.657 -1740.517948 -1751.690746 -1762.360909 -1616.985271 1147 gdb_1148 CC1(O)CC1(C)O 3.47856 2.538360 1.947250 2.4283 60.54 -0.2293 0.0617 0.2909 740.7324 0.145330 -346.842529 -346.834332 -346.833388 -346.873856 31.223 -1554.202369 -1564.167211 -1573.651382 -1442.603658 1148 gdb_1149 CC12CC(C)(C1)C2 5.79088 1.953670 1.953570 0.0002 72.52 -0.2901 0.0963 0.3864 782.4631 0.171694 -273.751900 -273.744793 -273.743848 -273.782220 28.159 -1770.340941 -1782.768129 -1793.437665 -1645.251414 1149 gdb_1150 CC12CC(C)(C1)O2 5.90647 2.070720 2.066180 1.6818 65.18 -0.2268 0.1023 0.3290 731.1213 0.146912 -309.670613 -309.663553 -309.662609 -309.700944 27.348 -1582.999384 -1593.678332 -1603.162503 -1471.031698 1150 gdb_1151 CC12CC(O)(C1)C2 5.90199 2.003640 1.999530 1.4144 64.77 -0.2546 0.0833 0.3379 730.5993 0.148237 -309.678595 -309.671798 -309.670854 -309.708628 26.957 -1588.008161 -1598.852144 -1608.336315 -1475.853477 1151 gdb_1152 OC12CC(O)(C1)C2 6.02667 2.051060 2.047180 1.2552 57.10 -0.2510 0.0715 0.3224 680.1462 0.124842 -345.602096 -345.595662 -345.594718 -345.631770 25.692 -1403.671117 -1412.965153 -1421.263332 -1304.406096 1152 gdb_1153 CC(C)(C#C)C#C 3.30736 2.211720 1.859950 0.6206 68.30 -0.2614 0.0330 0.2944 776.0986 0.121207 -271.316064 -271.307761 -271.306817 -271.347683 30.830 -1497.535168 -1505.657645 -1513.955824 -1400.002699 1153 gdb_1154 CC(C)(C#C)C#N 3.32117 2.238720 1.887540 3.8233 63.13 -0.2851 0.0117 0.2967 752.5708 0.110973 -287.423372 -287.415424 -287.414480 -287.454826 28.717 -1416.267733 -1423.723795 -1431.428978 -1325.009099 1154 gdb_1155 CC(C)(C#N)C#N 3.35412 2.252460 1.912820 4.3801 58.13 -0.3385 -0.0115 0.3270 730.2332 0.100530 -303.527274 -303.519632 -303.518688 -303.558600 26.766 -1332.863001 -1339.621901 -1346.734088 -1247.901420 1155 gdb_1156 CC(N)(C#C)C#N 3.37268 2.281790 1.896250 2.6809 59.91 -0.2758 0.0038 0.2797 730.7362 0.099999 -303.465315 -303.457504 -303.456560 -303.496644 28.245 -1293.983171 -1300.636022 -1307.748209 -1209.023473 1156 gdb_1157 CC(C#N)(C#N)N 3.40903 2.296260 1.919730 3.8645 54.94 -0.2980 -0.0195 0.2785 708.8240 0.089471 -319.568017 -319.560507 -319.559563 -319.599209 26.349 -1209.825429 -1215.777980 -1222.297171 -1131.157136 1157 gdb_1158 CC(C#C)(C#C)O 3.38740 2.290110 1.870650 1.0521 61.30 -0.2672 0.0117 0.2789 737.3929 0.097446 -307.238995 -307.230949 -307.230004 -307.270448 29.569 -1312.840444 -1319.346458 -1326.458017 -1228.318747 1158 gdb_1159 CC(O)(C#C)C#N 3.40750 2.317720 1.896880 3.2896 56.29 -0.2965 -0.0101 0.2864 714.3287 0.087111 -323.344400 -323.336715 -323.335771 -323.375674 27.481 -1230.378859 -1236.222223 -1242.741414 -1152.122212 1159 gdb_1160 CC(C#N)(C#N)O 3.45021 2.329030 1.919810 2.7538 51.46 -0.3385 -0.0345 0.3040 692.7131 0.076558 -339.445855 -339.438488 -339.437544 -339.476973 25.572 -1145.438613 -1150.592345 -1156.518540 -1073.461449 1160 gdb_1161 CC(C)(C=O)C#C 3.51331 2.104010 1.869280 2.2331 63.47 -0.2515 -0.0302 0.2213 766.8706 0.121148 -308.499105 -308.490761 -308.489817 -308.531342 29.677 -1475.719190 -1483.815312 -1492.113491 -1378.318498 1161 gdb_1162 CC(C)(C=O)C#N 3.62044 2.082340 1.885330 2.9908 58.20 -0.2771 -0.0513 0.2257 745.6848 0.110848 -324.605178 -324.597169 -324.596225 -324.637255 27.643 -1393.676781 -1401.093938 -1408.799121 -1302.553062 1162 gdb_1163 CC(O)(C=O)C#C 3.39236 2.262980 1.924110 2.8796 56.49 -0.2561 -0.0403 0.2158 722.6594 0.097041 -344.421383 -344.413132 -344.412188 -344.453615 28.719 -1290.614703 -1296.991450 -1304.103637 -1206.325812 1163 gdb_1164 CC(O)(C=O)C#N 2.95291 2.683690 1.956790 3.7367 51.27 -0.2775 -0.0577 0.2198 693.4070 0.086816 -360.524422 -360.516650 -360.515706 -360.556462 26.498 -1206.668432 -1212.456575 -1218.975766 -1128.636432 1164 gdb_1165 CC(C)(C=O)C=O 3.06241 2.400410 1.927330 3.4710 57.71 -0.2517 -0.0369 0.2149 745.2339 0.120988 -345.676743 -345.668356 -345.667412 -345.709618 28.519 -1450.512781 -1458.581292 -1466.879471 -1353.256416 1165 gdb_1166 CC(C=O)(C=O)O 3.73099 2.164350 1.928150 0.8963 51.49 -0.2616 -0.0689 0.1927 709.9145 0.097882 -381.607770 -381.600052 -381.599107 -381.639582 26.757 -1270.898370 -1277.608952 -1284.720511 -1186.089901 1166 gdb_1167 CC(C)(CO)C#C 3.94300 1.843960 1.744410 1.2828 65.86 -0.2602 0.0525 0.3127 820.2194 0.145036 -309.685790 -309.676922 -309.675978 -309.718145 32.249 -1592.523088 -1602.067500 -1611.551671 -1481.825480 1167 gdb_1168 CC(C)(CO)C#N 3.94730 1.866200 1.768280 3.7159 60.69 -0.2880 0.0337 0.3217 795.2124 0.134838 -325.794624 -325.786111 -325.785167 -325.826809 30.144 -1512.213231 -1521.091229 -1529.982404 -1407.786321 1168 gdb_1169 CC(N)(CN)C#N 4.00867 1.868040 1.758710 4.8411 60.78 -0.2500 0.0323 0.2824 796.8074 0.136974 -321.958604 -321.950266 -321.949322 -321.990496 30.270 -1454.237047 -1463.224231 -1472.115406 -1349.266087 1169 gdb_1170 CC(N)(CO)C#N 4.10478 1.878530 1.778540 2.6311 57.56 -0.2773 0.0215 0.2988 771.8633 0.124743 -341.843027 -341.835087 -341.834143 -341.874568 28.898 -1393.982378 -1402.330758 -1410.628937 -1295.528726 1170 gdb_1171 CC(O)(CN)C#N 4.15926 1.891260 1.766730 5.7183 57.27 -0.2710 0.0247 0.2957 777.5164 0.124491 -341.841438 -341.833463 -341.832519 -341.873087 28.987 -1392.985266 -1401.311683 -1409.609862 -1294.599385 1171 gdb_1172 CC(O)(CO)C#C 4.22020 1.865520 1.762950 2.0516 58.82 -0.2598 0.0281 0.2879 780.1821 0.121833 -345.614760 -345.606416 -345.605472 -345.646596 30.608 -1411.617891 -1419.713385 -1428.011564 -1313.709544 1172 gdb_1173 CC(O)(CO)C#N 4.17631 1.899720 1.778960 4.8329 53.77 -0.2852 0.0128 0.2980 757.2099 0.111582 -361.718210 -361.710311 -361.709367 -361.749815 28.405 -1327.929526 -1335.415081 -1343.120264 -1236.253598 1173 gdb_1174 CCC(C)(C)C#C 3.78827 1.799740 1.690610 0.6494 72.99 -0.2571 0.0621 0.3192 877.1460 0.168729 -273.761967 -273.753003 -273.752059 -273.794445 33.384 -1776.658074 -1787.919978 -1798.590141 -1652.922712 1174 gdb_1175 CCC(C)(C)C#N 3.79027 1.820650 1.712200 4.0456 67.68 -0.3113 0.0438 0.3551 852.1125 0.158537 -289.871520 -289.862881 -289.861937 -289.903922 31.282 -1696.799396 -1707.376060 -1717.453227 -1579.393717 1175 gdb_1176 CCC(C)(N)C#N 3.87909 1.851380 1.723680 4.6215 64.23 -0.2604 0.0314 0.2918 828.7651 0.147352 -305.913756 -305.905222 -305.904277 -305.945951 30.976 -1574.698695 -1584.452067 -1593.935611 -1463.540496 1176 gdb_1177 CCC(C)(O)C#C 4.01944 1.841160 1.712610 1.1577 65.99 -0.2629 0.0382 0.3012 834.2194 0.144853 -309.689486 -309.680724 -309.679779 -309.721766 32.264 -1594.842361 -1604.453289 -1613.936833 -1484.097691 1177 gdb_1178 CCC(C)(O)C#N 4.02273 1.860960 1.730850 3.3517 60.86 -0.2984 0.0188 0.3172 810.3870 0.134607 -325.796840 -325.788454 -325.787509 -325.828930 30.161 -1513.603791 -1522.561482 -1531.452030 -1409.117268 1178 gdb_1179 CC(C)(C#N)NC 3.86656 1.891260 1.779210 4.2439 64.49 -0.2392 0.0352 0.2745 817.5813 0.147030 -305.904760 -305.896212 -305.895268 -305.937107 30.736 -1569.053624 -1578.798211 -1588.282382 -1457.990806 1179 gdb_1180 CC(C)(C#C)OC 3.92442 1.920560 1.812600 1.4882 66.27 -0.2509 0.0464 0.2972 814.5290 0.144360 -309.673807 -309.665000 -309.664056 -309.706504 31.893 -1585.003648 -1594.586338 -1604.070509 -1474.520648 1180 gdb_1181 CC(C)(C#N)OC 3.92107 1.945000 1.836150 4.7434 61.07 -0.2748 0.0267 0.3015 790.4069 0.134047 -325.781398 -325.772892 -325.771948 -325.814076 29.887 -1503.913797 -1512.796187 -1521.687362 -1399.796249 1181 gdb_1182 CC(C)(CO)C=O 3.37325 2.032210 1.771860 2.6858 60.30 -0.2481 -0.0231 0.2251 803.6117 0.145152 -346.864540 -346.855773 -346.854829 -346.897331 30.941 -1568.014469 -1577.621632 -1587.105803 -1457.334432 1182 gdb_1183 CC(O)(CO)C=O 3.92303 1.940160 1.819860 3.0185 53.44 -0.2529 -0.0296 0.2233 761.0814 0.121563 -382.793238 -382.784780 -382.783836 -382.826010 29.559 -1386.938590 -1394.961920 -1403.260099 -1289.361568 1183 gdb_1184 CCC(C)(C)C=O 3.88855 1.748160 1.692320 2.6400 67.66 -0.2455 -0.0172 0.2283 871.5557 0.168540 -310.941861 -310.932819 -310.931874 -310.975126 32.199 -1752.867325 -1764.079656 -1774.749192 -1629.369789 1184 gdb_1185 CCC(C)(O)C=O 3.74016 1.890620 1.757070 2.8744 60.49 -0.2497 -0.0237 0.2260 819.1713 0.144499 -346.869041 -346.860113 -346.859169 -346.902288 31.318 -1570.838887 -1580.345021 -1589.829192 -1460.444994 1185 gdb_1186 CC(C)(C=O)OC 4.31227 1.811430 1.784690 2.7111 60.58 -0.2517 -0.0256 0.2262 811.4140 0.144209 -346.857623 -346.848665 -346.847721 -346.892209 30.810 -1563.673989 -1573.161298 -1582.645469 -1454.120331 1186 gdb_1187 CC(C)(CO)CO 4.34167 1.636600 1.630650 2.6199 63.41 -0.2604 0.0669 0.3272 871.3942 0.168887 -348.048844 -348.039503 -348.038559 -348.081890 33.492 -1683.324268 -1694.348346 -1705.018509 -1559.433284 1187 gdb_1188 CC(CO)(CO)O 4.62576 1.699790 1.666930 3.2052 56.14 -0.2573 0.0541 0.3115 822.4301 0.146175 -383.983835 -383.975187 -383.974242 -384.016109 31.604 -1506.197303 -1515.878511 -1525.362055 -1394.936819 1188 gdb_1189 CCC(C)(C)CC 4.08658 1.551950 1.538690 0.0668 77.42 -0.2984 0.0746 0.3730 992.1533 0.216091 -276.202384 -276.192746 -276.191802 -276.235905 35.857 -2052.338466 -2066.731639 -2079.773786 -1902.515672 1189 gdb_1190 CCC(C)(C)CO 4.21306 1.595260 1.586080 1.3701 70.35 -0.2634 0.0710 0.3344 930.2807 0.192630 -312.126404 -312.116983 -312.116038 -312.159466 34.624 -1868.327099 -1881.078709 -1892.934237 -1731.331216 1190 gdb_1191 CCC(C)(C)OC 3.19752 2.027480 1.757630 1.0638 70.74 -0.2456 0.0788 0.3244 886.0660 0.191831 -312.122563 -312.113075 -312.112131 -312.156051 34.466 -1865.916837 -1878.626404 -1890.482559 -1729.188273 1191 gdb_1192 CCC(C)(CC)O 4.35126 1.608710 1.574570 1.3308 70.47 -0.2600 0.0640 0.3240 941.3580 0.192392 -312.134532 -312.125143 -312.124199 -312.167545 34.750 -1873.427492 -1886.199183 -1898.055338 -1736.400862 1192 gdb_1193 CCC(C)(O)CO 4.51654 1.657030 1.623120 2.2650 63.37 -0.2538 0.0618 0.3155 880.3669 0.169345 -348.059242 -348.050232 -348.049288 -348.091844 33.189 -1689.849107 -1701.080890 -1711.751053 -1565.679508 1193 gdb_1194 CC(C)(CO)OC 4.28212 1.714150 1.701860 0.3321 63.67 -0.2468 0.0710 0.3178 861.9668 0.168315 -348.044714 -348.035382 -348.034438 -348.077932 33.275 -1680.732656 -1691.762381 -1702.432545 -1556.949603 1194 gdb_1195 CC#CCC(=O)C 8.48546 1.136740 1.021380 2.3414 66.31 -0.2392 -0.0110 0.2282 1140.7997 0.121157 -308.518356 -308.509288 -308.508344 -308.555292 29.102 -1487.799366 -1495.441171 -1503.739350 -1393.347339 1195 gdb_1196 CC#CCC(=O)N 8.34619 1.160600 1.043240 3.2208 62.34 -0.2392 0.0298 0.2690 1094.2800 0.111076 -324.588239 -324.579399 -324.578455 -324.624091 28.741 -1383.047406 -1389.943103 -1397.648286 -1294.292533 1196 gdb_1197 CC#CCC(C)C 6.61698 1.097910 0.993910 0.1818 76.36 -0.2402 0.0614 0.3016 1231.6811 0.169126 -273.775510 -273.766097 -273.765152 -273.810315 32.460 -1785.156428 -1796.136581 -1806.806116 -1662.881280 1197 gdb_1198 CC#CCC(C)O 6.86594 1.101960 0.997770 1.5386 68.81 -0.2431 0.0613 0.3044 1179.2053 0.145607 -309.700675 -309.691492 -309.690548 -309.735661 31.243 -1601.863560 -1611.210306 -1620.694477 -1492.816928 1198 gdb_1199 CC(=O)C#CC#C 10.17342 1.107550 1.005020 3.0502 71.03 -0.2627 -0.0790 0.1837 1072.1874 0.075267 -306.080007 -306.072425 -306.071481 -306.112041 25.723 -1213.416663 -1218.436735 -1224.362930 -1142.630511 1199 gdb_1200 CC(=O)C#CC#N 10.15779 1.106530 1.004030 3.6118 62.85 -0.2917 -0.1061 0.1856 1047.2237 0.064928 -322.175807 -322.168583 -322.167638 -322.207693 23.600 -1124.927854 -1129.283394 -1134.615966 -1060.426204 1200 gdb_1201 C#CC#CC(=O)N 11.40753 1.111340 1.012680 3.7399 66.57 -0.2572 -0.0595 0.1977 1040.5382 0.064847 -322.150234 -322.142692 -322.141748 -322.182151 25.542 -1108.880567 -1113.036559 -1118.369758 -1044.398369 1201 gdb_1202 C(#CC(=O)N)C#N 11.37182 1.111520 1.012550 4.9028 58.96 -0.2881 -0.0871 0.2009 1014.6504 0.054698 -338.246643 -338.239603 -338.238659 -338.278067 23.314 -1020.773910 -1024.355732 -1029.095935 -962.359725 1202 gdb_1203 CC(=O)C#CC=O 8.52608 1.083880 1.002730 2.9665 59.60 -0.2792 -0.0833 0.1958 1080.1312 0.075004 -343.243883 -343.236061 -343.235116 -343.277095 24.682 -1179.574475 -1184.443318 -1190.368885 -1109.271505 1203 gdb_1204 C(=O)C#CC(=O)N 9.39209 1.088770 1.007820 3.6824 55.99 -0.2777 -0.0821 0.1956 1048.1109 0.064778 -359.314227 -359.306583 -359.305638 -359.347182 24.380 -1075.111797 -1079.203156 -1084.535727 -1011.024931 1204 gdb_1205 CC(=N)OCC#C 7.81929 1.342070 1.161890 1.3863 61.55 -0.2642 0.0280 0.2923 979.6637 0.111062 -324.548763 -324.540769 -324.539825 -324.581478 27.537 -1358.275861 -1365.702430 -1373.407613 -1267.552492 1205 gdb_1206 CC(=N)OCC#N 7.79286 1.334570 1.155890 1.9312 56.66 -0.2876 -0.0022 0.2855 957.2002 0.100521 -340.648166 -340.640573 -340.639629 -340.680495 25.531 -1272.047967 -1278.836987 -1285.949174 -1187.459754 1206 gdb_1207 CC(=O)CCC#C 8.14069 1.178400 1.049140 2.4369 63.54 -0.2473 -0.0161 0.2312 1073.3104 0.121438 -308.511290 -308.502787 -308.501843 -308.545532 28.854 -1483.365388 -1491.361735 -1499.659914 -1387.222851 1207 gdb_1208 CC(=O)CCC#N 8.24003 1.182950 1.054440 3.8066 58.65 -0.2662 -0.0306 0.2356 1043.3686 0.111245 -324.619773 -324.611667 -324.610723 -324.653631 26.728 -1402.835275 -1410.191563 -1417.896746 -1312.829149 1208 gdb_1209 CC(=O)NCC#C 6.76311 1.329750 1.212230 3.2610 60.97 -0.2478 0.0243 0.2720 969.3488 0.111145 -324.575799 -324.567467 -324.566522 -324.610119 28.050 -1375.241194 -1382.455665 -1390.160221 -1285.524978 1209 gdb_1210 CC(=O)NCC#N 6.54396 1.360720 1.263280 3.9932 55.90 -0.2684 0.0049 0.2732 925.5742 0.100838 -340.682075 -340.674173 -340.673229 -340.715661 25.984 -1293.326169 -1299.921289 -1307.033476 -1209.526735 1210 gdb_1211 CC(=O)OCC#C 8.12805 1.337520 1.165070 1.5599 57.10 -0.2708 0.0100 0.2808 962.1235 0.098562 -344.452972 -344.444932 -344.443988 -344.486557 26.681 -1310.437085 -1316.946236 -1324.058423 -1226.997213 1211 gdb_1212 CC(=O)OCC#N 8.18194 1.346260 1.172850 2.8236 52.25 -0.2944 -0.0087 0.2857 933.1813 0.088176 -360.557419 -360.549757 -360.548813 -360.590769 24.653 -1227.374346 -1233.231515 -1239.750706 -1150.164384 1212 gdb_1213 C#CCCC(=O)N 8.63684 1.195010 1.064280 3.5015 59.71 -0.2492 0.0266 0.2758 1032.2971 0.111160 -324.582445 -324.573988 -324.573044 -324.617047 28.596 -1379.411619 -1386.547651 -1394.252834 -1289.872360 1213 gdb_1214 C(CC(=O)N)C#N 8.73264 1.201300 1.069840 4.8662 54.79 -0.2672 0.0122 0.2794 1001.9371 0.100970 -340.691219 -340.683171 -340.682227 -340.725385 26.468 -1299.064112 -1305.567615 -1312.679802 -1215.628633 1214 gdb_1215 C#CCNC(=O)N 6.40513 1.400780 1.317740 3.4698 56.57 -0.2542 0.0348 0.2890 901.0117 0.101219 -340.637067 -340.629366 -340.628422 -340.669486 27.326 -1265.083244 -1271.804493 -1278.916680 -1180.551507 1215 gdb_1216 C(C#N)NC(=O)N 7.59637 1.325100 1.213340 4.1819 52.05 -0.2712 0.0164 0.2877 916.4423 0.090585 -356.743821 -356.736361 -356.735416 -356.776210 25.530 -1183.468169 -1189.451467 -1195.970031 -1105.294980 1216 gdb_1217 C#CCOC(=O)N 8.77188 1.349060 1.178340 2.2526 53.03 -0.2699 0.0258 0.2957 927.3360 0.088350 -360.517106 -360.509433 -360.508489 -360.549837 26.319 -1202.077576 -1207.927842 -1214.447033 -1124.479185 1217 gdb_1218 C(C#N)OC(=O)N 6.60328 1.486400 1.412580 4.0484 47.92 -0.2932 0.0042 0.2974 825.4474 0.078117 -376.622353 -376.615107 -376.614163 -376.655056 24.187 -1119.516844 -1124.745877 -1130.672072 -1048.278257 1218 gdb_1219 CC(=N)OCC=O 8.27247 1.234250 1.088460 3.7148 55.90 -0.2600 -0.0304 0.2296 1021.4169 0.110553 -361.728546 -361.720380 -361.719436 -361.762670 26.574 -1334.415459 -1341.733469 -1349.438652 -1244.320227 1219 gdb_1220 CC(=O)CCC=O 8.07012 1.102440 1.009540 3.4013 59.61 -0.2524 -0.0239 0.2285 1105.0328 0.121452 -345.688382 -345.680001 -345.679057 -345.722452 27.576 -1457.816359 -1465.888634 -1474.186813 -1361.309867 1220 gdb_1221 CC(=O)CNC=O 7.31630 1.327360 1.139230 2.8014 55.73 -0.2515 -0.0323 0.2192 979.7722 0.111338 -361.762744 -361.754629 -361.753685 -361.797253 26.522 -1355.875012 -1363.225024 -1370.930207 -1266.021370 1221 gdb_1222 CC(=O)COC=N 7.28478 1.462780 1.281070 4.8085 56.94 -0.2503 -0.0292 0.2210 914.0963 0.110889 -361.723581 -361.715618 -361.714674 -361.756517 26.582 -1331.299877 -1338.745271 -1346.450454 -1240.459164 1222 gdb_1223 CC(=O)COC=O 7.36362 1.478220 1.291610 5.8203 52.25 -0.2678 -0.0366 0.2312 886.6728 0.098738 -381.627040 -381.619308 -381.618363 -381.659649 25.539 -1282.990469 -1289.692265 -1296.803824 -1198.682125 1223 gdb_1224 CC(=O)NCC=O 7.79194 1.209040 1.122860 3.6554 56.48 -0.2523 -0.0325 0.2198 1013.9196 0.110928 -361.755719 -361.747420 -361.746476 -361.790178 26.965 -1351.466761 -1358.701312 -1366.406495 -1261.581744 1224 gdb_1225 CC(=O)OCC=O 7.79293 1.273630 1.176280 2.8437 52.07 -0.2651 -0.0361 0.2290 965.2519 0.098284 -381.632480 -381.624442 -381.623498 -381.666952 25.619 -1286.404118 -1292.913896 -1300.026083 -1203.264823 1225 gdb_1226 C(CC(=O)N)C=O 8.43457 1.117870 1.028110 4.4272 55.88 -0.2512 -0.0207 0.2305 1060.7893 0.111326 -361.759779 -361.751525 -361.750581 -361.793588 27.211 -1354.014447 -1361.277237 -1368.982420 -1263.721550 1226 gdb_1227 C(C(=O)N)NC=O 7.72005 1.350610 1.157710 3.8149 51.93 -0.2479 0.0113 0.2592 938.4028 0.101186 -377.834156 -377.826233 -377.825289 -377.867960 26.196 -1252.082513 -1258.663827 -1265.776014 -1168.163852 1227 gdb_1228 NC(=O)COC=N 7.37090 1.509770 1.303330 5.4071 53.37 -0.2487 0.0065 0.2552 870.8659 0.100973 -377.794221 -377.786515 -377.785571 -377.826926 26.112 -1227.022941 -1233.740425 -1240.852612 -1142.414647 1228 gdb_1229 C(C(=O)N)OC=O 7.47355 1.524480 1.315470 6.7690 48.68 -0.2663 -0.0015 0.2649 843.4793 0.088725 -397.697891 -397.690381 -397.689437 -397.730237 25.122 -1178.845938 -1184.797860 -1191.317051 -1100.749932 1229 gdb_1230 C(C=O)NC(=O)N 8.48513 1.203230 1.109870 4.2342 52.44 -0.2504 -0.0282 0.2221 990.0316 0.100843 -377.817369 -377.809642 -377.808698 -377.850060 26.379 -1241.548519 -1248.252825 -1255.365012 -1156.931441 1230 gdb_1231 C(C=O)OC(=O)N 8.10414 1.298110 1.200180 3.9862 48.14 -0.2604 -0.0321 0.2283 923.5523 0.088066 -397.697425 -397.689752 -397.688808 -397.730742 25.275 -1178.553518 -1184.403157 -1190.922348 -1101.066824 1231 gdb_1232 [O-]C(=O)CNC=[NH2+] 8.30412 1.265150 1.134940 6.8847 55.03 -0.2424 0.0031 0.2454 970.5388 0.101616 -377.813815 -377.806412 -377.805467 -377.845845 25.706 -1239.318352 -1246.225971 -1253.337531 -1154.286490 1232 gdb_1233 CC(C)C#CC#C 7.73860 1.097580 0.999070 1.2253 78.98 -0.2400 -0.0083 0.2318 1154.0398 0.122618 -271.339821 -271.331571 -271.330626 -271.372080 29.594 -1512.442900 -1520.598634 -1528.896186 -1415.312037 1233 gdb_1234 CC(C)C#CC#N 7.71597 1.100360 1.001020 5.3498 71.68 -0.2826 -0.0356 0.2470 1125.1643 0.112534 -287.440932 -287.433077 -287.432133 -287.473067 27.251 -1427.286791 -1434.801211 -1442.506394 -1336.455491 1234 gdb_1235 CC(O)C#CC#C 8.33321 1.093480 1.002260 1.3096 71.29 -0.2485 -0.0237 0.2248 1109.9975 0.098957 -307.260972 -307.252965 -307.252021 -307.293052 28.381 -1326.631210 -1333.161696 -1340.273883 -1242.502961 1235 gdb_1236 CC(O)C#CC#N 8.33036 1.094160 1.002620 4.2762 64.11 -0.2903 -0.0509 0.2394 1082.9616 0.088846 -323.360471 -323.352878 -323.351934 -323.392392 26.035 -1240.463556 -1246.364651 -1252.883842 -1162.612907 1236 gdb_1237 CC(C)C#CC=O 6.82142 1.093700 0.978830 3.8667 69.00 -0.2626 -0.0578 0.2048 1162.9692 0.122415 -308.505951 -308.497379 -308.496434 -308.542410 28.339 -1480.015117 -1487.968166 -1496.265718 -1385.263768 1237 gdb_1238 CC(O)C#CC=O 6.97497 1.093110 1.008520 3.0147 61.63 -0.2706 -0.0659 0.2047 1107.6284 0.098897 -344.426799 -344.418580 -344.417636 -344.460200 27.125 -1294.013292 -1300.410119 -1307.522306 -1210.457958 1238 gdb_1239 CC(C)CCC#C 6.41788 1.130240 1.017120 0.8640 73.77 -0.2570 0.0584 0.3154 1173.9801 0.169238 -273.762889 -273.753957 -273.753013 -273.796189 32.317 -1777.236637 -1788.518622 -1799.188785 -1654.017088 1239 gdb_1240 CC(C)CCC#N 6.46260 1.133510 1.020000 4.2459 68.71 -0.3136 0.0381 0.3517 1144.5955 0.159120 -289.871990 -289.863454 -289.862510 -289.905076 30.158 -1697.094325 -1707.735623 -1717.812790 -1580.117863 1240 gdb_1241 CC(C)NCC#N 6.56457 1.205130 1.076870 4.2551 65.88 -0.2467 0.0239 0.2706 1084.6075 0.147574 -305.906809 -305.898377 -305.897433 -305.939892 29.501 -1570.339390 -1580.156768 -1589.640939 -1459.738419 1241 gdb_1242 CC(C)OCC#C 6.57424 1.252350 1.114950 1.3646 67.44 -0.2520 0.0361 0.2881 1071.2820 0.144776 -309.677968 -309.669192 -309.668248 -309.711516 30.851 -1587.614713 -1597.216855 -1606.701026 -1477.665723 1242 gdb_1243 CC(C)OCC#N 6.60603 1.259870 1.118300 4.7243 62.39 -0.2789 0.0134 0.2923 1042.7896 0.134527 -325.784384 -325.775982 -325.775038 -325.817748 28.771 -1505.787539 -1514.735190 -1523.626365 -1402.100462 1243 gdb_1244 CC(O)CCC#C 6.94554 1.141140 1.038880 1.4870 66.62 -0.2539 0.0595 0.3134 1119.7842 0.145642 -309.690179 -309.681525 -309.680580 -309.723169 31.127 -1595.277225 -1604.955924 -1614.439467 -1484.978086 1244 gdb_1245 CC(O)CCC#N 7.00683 1.146970 1.044790 4.0705 61.71 -0.2840 0.0397 0.3237 1088.6368 0.135535 -325.799404 -325.791167 -325.790223 -325.832138 28.936 -1515.212724 -1524.263914 -1533.155089 -1411.130317 1245 gdb_1246 CN(C)CCC#N 7.08814 1.175170 1.066310 4.1615 66.01 -0.2293 0.0361 0.2654 1089.5602 0.147662 -305.900638 -305.892269 -305.891325 -305.933679 28.992 -1566.467032 -1576.323943 -1585.808114 -1455.839705 1246 gdb_1247 CC(C)CCC=O 6.35602 1.067850 0.972440 2.8513 69.10 -0.2475 -0.0181 0.2294 1207.8775 0.169116 -310.940611 -310.931655 -310.930711 -310.974733 31.088 -1752.082939 -1763.349236 -1774.019399 -1629.123178 1247 gdb_1248 CC(C)CNC=O 5.07605 1.408890 1.312610 3.6758 65.32 -0.2497 0.0333 0.2830 981.4600 0.159125 -327.014214 -327.005570 -327.004626 -327.048002 30.198 -1649.665313 -1660.238212 -1670.315379 -1532.873338 1248 gdb_1249 CC(C)COC=O 6.62960 1.248600 1.124720 4.0394 62.11 -0.2771 0.0095 0.2866 1052.1515 0.146269 -346.886411 -346.877908 -346.876964 -346.920050 29.086 -1581.738718 -1591.511544 -1600.995715 -1471.590809 1249 gdb_1250 CC(C)OCC=O 6.84496 1.160460 1.038740 3.0075 62.00 -0.2546 -0.0261 0.2285 1116.4435 0.144496 -346.859384 -346.850546 -346.849601 -346.893533 29.819 -1564.779033 -1574.341642 -1583.825186 -1454.951153 1250 gdb_1251 CC(O)CCC=O 7.00894 1.071850 0.986820 3.3221 62.23 -0.2472 -0.0172 0.2300 1156.0424 0.145583 -346.867789 -346.859151 -346.858207 -346.901440 29.855 -1570.053246 -1579.741357 -1589.225528 -1459.912866 1251 gdb_1252 CC(O)CNC=O 6.10910 1.311420 1.132250 3.6492 58.93 -0.2474 0.0347 0.2821 1017.2473 0.135777 -362.942040 -362.933789 -362.932845 -362.975246 28.745 -1468.042245 -1477.084022 -1485.975197 -1363.999998 1252 gdb_1253 CC(O)COC=N 6.05897 1.280380 1.176010 2.2540 59.53 -0.2565 0.0222 0.2787 1011.4441 0.134919 -362.906662 -362.898251 -362.897307 -362.940129 28.918 -1445.842232 -1454.783608 -1463.674783 -1341.963765 1253 gdb_1254 CC(O)COC=O 6.60578 1.401650 1.230100 5.3405 55.11 -0.2709 0.0142 0.2851 945.3283 0.122847 -382.810709 -382.802647 -382.801703 -382.843261 27.823 -1397.901799 -1406.173623 -1414.471802 -1300.186725 1254 gdb_1255 CC(=O)NC=NC 8.68692 1.193400 1.063090 2.0056 64.97 -0.2470 -0.0115 0.2355 1089.4461 0.123635 -341.878745 -341.870435 -341.869491 -341.912175 27.814 -1416.395745 -1424.511946 -1432.810125 -1319.127457 1255 gdb_1256 CN=CNC(=O)N 9.18145 1.208910 1.076250 2.7619 61.00 -0.2419 0.0080 0.2498 1050.0042 0.113425 -357.941534 -357.933674 -357.932729 -357.973624 27.420 -1307.192236 -1314.701636 -1322.406192 -1215.460460 1256 gdb_1257 CC(=O)OC=NC 8.80026 1.257400 1.115360 0.4550 59.47 -0.2618 -0.0183 0.2435 1036.5637 0.110723 -361.750275 -361.742143 -361.741199 -361.783306 26.801 -1348.050602 -1355.389947 -1363.095130 -1257.269502 1257 gdb_1258 CN=COC(=O)N 9.24692 1.278720 1.131330 1.7184 55.46 -0.2585 0.0074 0.2659 996.0035 0.100338 -377.816587 -377.808630 -377.807686 -377.849065 26.581 -1241.057807 -1247.617786 -1254.729973 -1156.307069 1258 gdb_1259 NC=[NH+]CC([O-])=O 8.20044 1.273200 1.142030 7.2557 54.97 -0.2409 0.0036 0.2444 966.6252 0.101581 -377.813742 -377.806295 -377.805351 -377.845832 25.786 -1239.272544 -1246.152553 -1253.264740 -1154.278333 1259 gdb_1260 CC(C)OC=NC 6.86865 1.182360 1.075000 2.9358 69.51 -0.2434 0.0303 0.2738 1145.7729 0.157325 -326.983087 -326.974203 -326.973259 -327.016616 30.805 -1630.132840 -1640.555137 -1650.632304 -1513.178340 1260 gdb_1261 CC(=O)C#CCO 7.79011 1.066450 0.949100 4.7432 61.49 -0.2573 -0.0481 0.2092 1157.3028 0.098529 -344.431301 -344.422854 -344.421910 -344.465251 27.325 -1296.838337 -1303.092092 -1310.204279 -1213.627506 1261 gdb_1262 CCC#CC(=O)C 7.25727 1.085250 0.960870 3.5208 68.51 -0.2523 -0.0439 0.2084 1200.2744 0.122360 -308.518276 -308.509654 -308.508709 -308.552603 28.531 -1487.749165 -1495.670839 -1503.968391 -1391.659967 1262 gdb_1263 CCC#CC(=O)N 7.67229 1.097430 0.971670 3.9461 64.39 -0.2494 -0.0150 0.2344 1161.1068 0.111834 -324.588418 -324.579753 -324.578809 -324.623838 28.356 -1383.159730 -1390.165241 -1397.870424 -1294.133774 1263 gdb_1264 C(C#CC(=O)N)O 8.30661 1.076230 0.958550 5.3033 57.35 -0.2558 -0.0193 0.2366 1120.1118 0.088062 -360.501085 -360.492639 -360.491695 -360.535345 27.150 -1192.024254 -1197.389456 -1203.908647 -1115.385325 1264 gdb_1265 [NH3+]CC#CC([O-])=O 8.07402 1.090870 0.973190 5.3628 56.69 -0.2630 -0.0392 0.2238 1111.0895 0.089488 -360.501473 -360.493727 -360.492782 -360.534734 25.671 -1192.267728 -1198.072186 -1204.590749 -1115.001917 1265 gdb_1266 CC(C)C#CCO 6.34523 1.049330 0.942430 1.2842 70.02 -0.2409 0.0361 0.2770 1243.8513 0.145957 -309.688611 -309.679458 -309.678514 -309.724025 31.032 -1594.293291 -1603.658863 -1613.143034 -1485.515233 1266 gdb_1267 CC(O)C#CCO 6.77332 1.025600 0.948190 1.5467 62.29 -0.2595 0.0272 0.2867 1202.0457 0.122717 -345.613895 -345.605137 -345.604193 -345.648135 29.684 -1411.075096 -1418.910801 -1427.208980 -1314.675281 1267 gdb_1268 CCC#CC(C)C 6.00945 1.064490 0.952120 0.0880 77.09 -0.2393 0.0609 0.3002 1289.1717 0.169677 -273.773955 -273.764645 -273.763700 -273.809344 32.262 -1784.180652 -1795.225438 -1805.894973 -1662.271969 1268 gdb_1269 CCC#CC(C)O 6.50128 1.035060 0.958690 1.8282 69.76 -0.2487 0.0417 0.2904 1252.8656 0.146030 -309.696640 -309.687536 -309.686592 -309.733027 31.088 -1599.331561 -1608.727881 -1618.212052 -1491.164069 1269 gdb_1270 CC(C)N=COC 6.76899 1.137460 1.047860 2.7971 69.80 -0.2473 0.0246 0.2719 1172.7453 0.157390 -326.978724 -326.969665 -326.968721 -327.012811 30.839 -1627.395018 -1637.707501 -1647.784668 -1510.790668 1270 gdb_1271 CC(=N)OCCO 5.66482 1.401300 1.203230 1.2514 58.74 -0.2714 0.0271 0.2984 986.6162 0.135552 -362.917261 -362.909041 -362.908097 -362.950291 28.474 -1452.493200 -1461.554430 -1470.445605 -1348.340511 1271 gdb_1272 CC(=O)CCCO 7.85219 1.035640 0.936030 3.8961 61.44 -0.2439 -0.0087 0.2352 1207.6711 0.145338 -346.873992 -346.864937 -346.863992 -346.908901 30.163 -1573.945684 -1583.372124 -1592.855668 -1464.594711 1272 gdb_1273 CC(=O)NCCO 5.72993 1.358170 1.164250 3.6552 58.98 -0.2385 0.0398 0.2783 1008.3742 0.135520 -362.945811 -362.937134 -362.936190 -362.980361 29.109 -1470.408582 -1479.183040 -1488.074215 -1367.209707 1273 gdb_1274 CC(=O)OCCO 5.88314 1.401830 1.206090 1.8227 54.39 -0.2730 0.0099 0.2829 969.3956 0.123101 -382.824468 -382.816163 -382.815219 -382.858285 27.705 -1406.535696 -1414.655035 -1422.953214 -1309.614421 1274 gdb_1275 CCCCC(=O)C 7.52764 1.032670 0.934090 2.5767 68.54 -0.2413 -0.0069 0.2344 1271.3575 0.168818 -310.954514 -310.945247 -310.944303 -310.989533 31.440 -1760.807197 -1771.878338 -1782.548501 -1638.410311 1275 gdb_1276 CCCCC(=O)N 7.61584 1.049540 0.954620 3.4300 64.98 -0.2427 0.0361 0.2788 1222.1374 0.158721 -327.025329 -327.016240 -327.015295 -327.060099 31.054 -1656.640075 -1666.933733 -1677.010272 -1540.464314 1276 gdb_1277 CCCNC(=O)C 6.85074 1.166970 1.086560 3.4726 65.86 -0.2396 0.0386 0.2781 1137.2336 0.158619 -327.023352 -327.014207 -327.013263 -327.059074 30.683 -1655.399490 -1665.658007 -1675.735174 -1539.821117 1277 gdb_1278 CCCNC(=O)N 7.59727 1.132430 1.037620 3.6036 62.09 -0.2422 0.0606 0.3028 1138.7938 0.148453 -343.084333 -343.075705 -343.074761 -343.118303 30.128 -1545.061445 -1554.755204 -1564.239375 -1434.761050 1278 gdb_1279 CCCOC(=O)C 7.77081 1.158580 1.034090 2.0071 61.83 -0.2650 0.0200 0.2850 1145.5681 0.146096 -346.903261 -346.894413 -346.893469 -346.937865 29.339 -1592.312245 -1601.868580 -1611.352751 -1482.769882 1279 gdb_1280 CCCOC(=O)N 8.17317 1.171640 1.045060 2.4620 57.94 -0.2640 0.0595 0.3235 1106.8366 0.135959 -362.967171 -362.958740 -362.957795 -363.000762 28.900 -1483.812174 -1492.741000 -1501.631547 -1380.011518 1280 gdb_1281 CC[NH2+]CC([O-])=O 6.15033 1.334090 1.235690 5.3151 57.48 -0.2480 0.0213 0.2693 983.9296 0.136774 -362.945907 -362.938068 -362.937124 -362.978657 27.354 -1470.468823 -1479.769133 -1488.660308 -1366.140431 1281 gdb_1282 CCOCC(=O)C 7.69510 1.161410 1.035600 3.4626 62.56 -0.2438 -0.0092 0.2346 1145.1515 0.144657 -346.865957 -346.856961 -346.856017 -346.900596 29.766 -1568.903649 -1578.367113 -1587.851284 -1459.383249 1282 gdb_1283 CCOCC(=O)N 7.81861 1.182760 1.056620 4.1238 58.90 -0.2453 0.0284 0.2737 1099.2691 0.134589 -362.935404 -362.926652 -362.925708 -362.969766 29.358 -1463.878096 -1472.605491 -1481.496666 -1360.561249 1283 gdb_1284 C[NH2+]CCC([O-])=O 6.16631 1.457060 1.250580 6.1962 57.97 -0.2479 0.0284 0.2763 945.5531 0.137311 -362.946707 -362.939101 -362.938157 -362.978786 26.832 -1470.970830 -1480.417350 -1489.308525 -1366.221380 1284 gdb_1285 CC(=O)CCOC 8.05978 1.096530 0.988880 1.5782 61.93 -0.2465 -0.0117 0.2348 1175.3083 0.145053 -346.867207 -346.858197 -346.857253 -346.901901 29.661 -1569.688036 -1579.142714 -1588.626885 -1460.202148 1285 gdb_1286 COCCC(=O)N 8.35565 1.115900 1.003540 2.5104 58.21 -0.2476 0.0319 0.2795 1129.7357 0.134737 -362.938449 -362.929470 -362.928526 -362.973821 29.405 -1465.788860 -1474.373811 -1483.264986 -1363.105798 1286 gdb_1287 C(CC(=O)N)CO 7.94292 1.051930 0.957770 4.6000 57.85 -0.2448 0.0347 0.2796 1158.8734 0.135165 -362.944759 -362.935797 -362.934853 -362.979581 29.830 -1469.748442 -1478.344061 -1487.235236 -1366.720250 1287 gdb_1288 C(CO)NC(=O)N 6.33957 1.331990 1.139200 4.0322 54.97 -0.2398 0.0615 0.3013 993.3409 0.125275 -379.006904 -378.998708 -378.997764 -379.040130 28.576 -1360.140818 -1368.327928 -1376.626107 -1262.488495 1288 gdb_1289 C(COC(=O)N)O 6.16306 1.415140 1.233220 2.9228 50.55 -0.2710 0.0498 0.3209 931.3390 0.112910 -398.888473 -398.880552 -398.879608 -398.921543 27.280 -1298.095238 -1305.566360 -1313.271543 -1207.082587 1289 gdb_1290 [NH3+]CCCC([O-])=O 4.78268 1.745910 1.361450 6.8096 57.27 -0.2369 0.0368 0.2737 872.2097 0.137916 -362.952198 -362.944708 -362.943764 -362.984179 26.844 -1474.416482 -1483.935793 -1492.826968 -1369.605536 1290 gdb_1291 CC(C)CCCO 6.28879 0.993010 0.902850 1.2990 71.46 -0.2615 0.0807 0.3422 1317.5841 0.193012 -312.126356 -312.116803 -312.115859 -312.160781 33.643 -1868.296978 -1880.965758 -1892.821913 -1732.156391 1291 gdb_1292 CC(C)OCCO 5.06464 1.370570 1.144520 2.3094 64.84 -0.2571 0.0766 0.3337 1066.9097 0.169552 -348.051405 -348.042453 -348.041508 -348.085275 31.621 -1684.931318 -1696.199498 -1706.869033 -1561.557402 1292 gdb_1293 CC(O)CCCO 6.89189 1.004950 0.922170 1.7364 64.63 -0.2581 0.0724 0.3304 1259.7952 0.169494 -348.052763 -348.043488 -348.042544 -348.086794 32.445 -1685.783476 -1696.848969 -1707.519132 -1562.510588 1293 gdb_1294 CCCCC(C)C 6.08497 0.990170 0.901070 0.0577 78.70 -0.2997 0.0862 0.3858 1383.4554 0.216412 -276.206257 -276.196497 -276.195553 -276.240836 34.915 -2054.768808 -2069.085426 -2082.127573 -1905.609919 1294 gdb_1295 CCCCC(C)O 6.54138 1.000690 0.917820 1.4237 71.61 -0.2610 0.0739 0.3349 1326.5598 0.192944 -312.133063 -312.123614 -312.122670 -312.167188 33.692 -1872.505681 -1885.239721 -1897.095876 -1736.176841 1295 gdb_1296 CCCOC(C)C 6.28174 1.092750 0.988450 0.9066 72.30 -0.2456 0.0880 0.3336 1264.1147 0.192289 -312.128001 -312.118424 -312.117480 -312.162713 33.453 -1869.329231 -1881.982950 -1893.839105 -1733.368738 1296 gdb_1297 CCOCC(C)C 6.23606 1.129840 1.015290 0.8536 72.37 -0.2489 0.0880 0.3370 1232.7486 0.192456 -312.126544 -312.117027 -312.116082 -312.160843 33.273 -1868.414950 -1881.106320 -1892.961847 -1732.195296 1297 gdb_1298 CCOCC(C)O 5.02395 1.271430 1.240310 2.2405 64.82 -0.2572 0.0792 0.3364 1070.8534 0.169559 -348.053064 -348.044051 -348.043107 -348.086845 31.636 -1685.972356 -1697.202257 -1707.872420 -1562.542591 1298 gdb_1299 CC(C)CCOC 6.41007 1.049510 0.950470 1.0262 72.19 -0.2495 0.0835 0.3330 1286.4754 0.192650 -312.119017 -312.109494 -312.108550 -312.153443 33.135 -1863.691690 -1876.379294 -1888.235449 -1727.551730 1299 gdb_1300 COCCC(C)O 6.92163 1.061060 0.968420 0.4474 65.05 -0.2482 0.0717 0.3199 1230.4102 0.169192 -348.045948 -348.036728 -348.035784 -348.079973 31.914 -1681.507002 -1692.607009 -1703.277172 -1558.230349 1300 gdb_1301 CC1(CCC1=O)C 3.24496 2.591140 2.145800 2.6086 64.27 -0.2338 -0.0164 0.2174 729.1336 0.146469 -309.738513 -309.730687 -309.729743 -309.770655 28.480 -1625.607245 -1635.805521 -1645.289692 -1514.775978 1301 gdb_1302 CC1(CNC1=O)C 3.41126 2.589780 2.196060 3.4842 61.14 -0.2417 0.0406 0.2823 703.5296 0.136142 -325.809179 -325.801570 -325.800626 -325.840507 27.589 -1521.346625 -1530.791890 -1539.683065 -1416.381939 1302 gdb_1303 CC1(C)COC1=N 3.46915 2.575330 2.208060 2.4567 61.50 -0.2609 0.0323 0.2932 703.5227 0.136267 -325.785262 -325.777909 -325.776964 -325.816273 27.018 -1506.338492 -1515.944400 -1524.834947 -1401.174886 1303 gdb_1304 CC1(COC1=O)C 3.50696 2.576330 2.226230 3.9969 56.57 -0.2679 0.0137 0.2816 686.7649 0.124338 -345.689766 -345.682556 -345.681612 -345.720707 25.972 -1458.684831 -1467.491920 -1475.790099 -1360.214864 1304 gdb_1305 CC1(C(=O)CN1)C 3.34258 2.616050 2.186320 2.4752 60.92 -0.2387 -0.0216 0.2172 706.0824 0.135221 -325.778234 -325.770634 -325.769690 -325.809559 27.754 -1501.928359 -1511.379272 -1520.270447 -1396.961791 1305 gdb_1306 CC1(C(=O)CO1)C 3.41936 2.617260 2.221860 1.0703 57.48 -0.2523 -0.0288 0.2235 688.4755 0.122413 -345.661057 -345.653514 -345.652570 -345.692435 26.937 -1440.669675 -1449.267804 -1457.565983 -1342.473929 1306 gdb_1307 CC1(N)COC1=O 3.56803 2.638320 2.252290 4.1989 53.12 -0.2585 0.0086 0.2671 662.6069 0.113257 -361.731914 -361.724741 -361.723797 -361.762913 25.640 -1336.528909 -1344.470035 -1352.175218 -1244.472711 1307 gdb_1308 CC1(O)CCC1=O 3.39434 2.719160 2.168120 2.0822 57.22 -0.2472 -0.0286 0.2186 682.4644 0.122791 -345.663386 -345.655772 -345.654828 -345.695098 27.353 -1442.131144 -1450.684719 -1458.982898 -1344.144986 1308 gdb_1309 CC1(O)CNC1=O 3.54280 2.657110 2.218030 2.5062 54.09 -0.2424 0.0260 0.2684 663.4271 0.112415 -361.733362 -361.725984 -361.725040 -361.764477 26.451 -1337.437542 -1345.250029 -1352.955212 -1245.454135 1309 gdb_1310 CC1(O)COC1=N 3.59559 2.648550 2.232280 1.4261 54.49 -0.2678 0.0185 0.2864 663.0430 0.112382 -361.709679 -361.702484 -361.701540 -361.740635 25.984 -1322.576246 -1330.503568 -1338.208751 -1230.493066 1310 gdb_1311 CC1(O)COC1=O 3.65301 2.627960 2.238900 3.3140 49.68 -0.2625 0.0008 0.2634 648.3864 0.100436 -381.612501 -381.605481 -381.604536 -381.643329 24.923 -1273.867115 -1281.015698 -1288.127257 -1188.441178 1311 gdb_1312 CC1(C)CCC1O 3.16662 2.525040 2.070450 1.2635 67.09 -0.2523 0.0773 0.3296 763.2153 0.170361 -310.915408 -310.907317 -310.906373 -310.946841 30.740 -1736.267830 -1748.076922 -1758.747085 -1611.620697 1312 gdb_1313 CC1(C)OCC1O 3.37636 2.563990 2.125430 2.2041 60.07 -0.2415 0.0650 0.3065 721.5690 0.146152 -346.840635 -346.832595 -346.831651 -346.872480 29.266 -1553.013866 -1563.077228 -1572.561399 -1441.740206 1313 gdb_1314 CC1(O)CCC1O 3.23345 2.604460 2.107150 1.0048 60.09 -0.2515 0.0751 0.3266 720.2405 0.146617 -346.844016 -346.836105 -346.835161 -346.875318 29.716 -1555.135474 -1565.279785 -1574.763956 -1443.521076 1314 gdb_1315 CC1CCC1(C)C 3.09416 2.429140 2.006690 0.0751 74.10 -0.2775 0.0802 0.3577 813.6898 0.194083 -274.989422 -274.981221 -274.980277 -275.020859 31.786 -1919.045514 -1932.563313 -1944.419468 -1781.285953 1315 gdb_1316 CC1CCC1(C)O 3.15426 2.510680 2.043980 1.2493 67.11 -0.2513 0.0760 0.3273 769.6888 0.170399 -310.918831 -310.910861 -310.909916 -310.950080 30.701 -1738.415793 -1750.300814 -1760.970349 -1613.653199 1316 gdb_1317 CC1COC1(C)C 3.31117 2.455100 2.060600 1.7334 66.82 -0.2382 0.0794 0.3176 771.9296 0.169999 -310.916474 -310.908323 -310.907379 -310.948378 30.284 -1736.936754 -1748.708196 -1759.378359 -1612.585178 1317 gdb_1318 CC1OCC1(C)C 3.31609 2.426820 2.047330 1.7442 67.01 -0.2400 0.0777 0.3176 773.9021 0.170167 -310.913156 -310.905055 -310.904111 -310.944991 30.107 -1734.854680 -1746.657496 -1757.327659 -1610.459805 1318 gdb_1319 CC1OCC1(C)O 3.38529 2.499650 2.086050 2.3266 60.13 -0.2427 0.0662 0.3090 730.4646 0.146404 -346.840522 -346.832677 -346.831732 -346.871994 29.060 -1552.942958 -1563.128684 -1572.612228 -1441.435236 1319 gdb_1320 CC1(C)CC1C#C 4.81793 1.848860 1.656770 0.9315 71.46 -0.2376 0.0512 0.2888 825.8861 0.146088 -272.548325 -272.540333 -272.539389 -272.579699 30.183 -1642.938416 -1653.033154 -1662.517325 -1531.881246 1320 gdb_1321 CC1(C)CC1C#N 4.82908 1.878840 1.681180 4.3317 65.90 -0.2812 0.0318 0.3130 798.1374 0.135985 -288.657055 -288.649459 -288.648515 -288.688240 27.959 -1562.563298 -1572.017349 -1580.908524 -1457.764903 1321 gdb_1322 CC1(C)NC1C#C 5.05633 1.848770 1.648680 1.8398 67.94 -0.2408 0.0386 0.2793 811.4787 0.134725 -288.589020 -288.581169 -288.580225 -288.620346 29.281 -1519.870724 -1529.164759 -1538.055934 -1415.160807 1322 gdb_1323 CC1(C)NC1C#N 5.07043 1.877020 1.670080 4.9807 62.44 -0.2708 0.0174 0.2882 784.5465 0.124443 -304.696023 -304.688535 -304.687591 -304.727176 27.186 -1438.411898 -1447.044539 -1455.342718 -1339.970796 1323 gdb_1324 CC1(C)OC1C#C 5.30937 1.862250 1.649390 1.8213 64.03 -0.2568 0.0225 0.2794 795.2723 0.121773 -308.473428 -308.465612 -308.464668 -308.504795 28.649 -1459.606642 -1468.034088 -1476.332267 -1361.660017 1324 gdb_1325 CC1(C)OC1C#N 5.31189 1.894920 1.673090 4.0657 58.67 -0.2939 -0.0007 0.2932 767.8302 0.111446 -324.578381 -324.570922 -324.569978 -324.609576 26.587 -1376.861423 -1384.623709 -1392.328892 -1285.184240 1325 gdb_1326 CC1(O)CC1C#C 4.95609 1.882370 1.679320 1.8006 64.02 -0.2424 0.0474 0.2898 781.1792 0.122283 -308.472221 -308.464498 -308.463553 -308.503358 29.073 -1458.849238 -1467.335043 -1475.632594 -1360.758287 1326 gdb_1327 CC1(O)CC1C#N 4.96076 1.914790 1.705580 4.5946 58.65 -0.2794 0.0275 0.3069 753.5324 0.112066 -324.580268 -324.572915 -324.571971 -324.611244 26.907 -1378.045532 -1385.874334 -1393.579517 -1286.230925 1327 gdb_1328 CC1(C)CC1C=O 4.56847 1.692590 1.586460 3.3742 66.52 -0.2430 -0.0155 0.2275 857.5795 0.146416 -309.727166 -309.719292 -309.718348 -309.758840 28.845 -1618.486901 -1628.655056 -1638.139227 -1507.361959 1328 gdb_1329 CC1(CN1C=O)C 5.13228 1.841210 1.681990 3.7136 62.74 -0.2489 0.0044 0.2533 798.8288 0.135047 -325.781571 -325.773859 -325.772915 -325.813075 27.758 -1504.022356 -1513.402988 -1522.294163 -1399.168112 1329 gdb_1330 CC1(C)NC1C=O 4.71336 1.718490 1.604280 3.3484 62.67 -0.2452 -0.0254 0.2198 835.2934 0.134951 -325.768959 -325.761205 -325.760261 -325.800600 28.058 -1496.108213 -1505.462489 -1514.353665 -1391.339938 1330 gdb_1331 CC1(C)OC1C=O 5.05514 2.006270 1.736410 3.3635 58.98 -0.2568 -0.0411 0.2157 759.8078 0.121962 -345.650323 -345.642644 -345.641699 -345.681761 27.299 -1433.933994 -1442.446781 -1450.744332 -1335.775898 1331 gdb_1332 CC1(O)CC1C=O 4.74434 1.717290 1.607160 4.2440 59.30 -0.2462 -0.0197 0.2265 812.5437 0.122453 -345.650338 -345.642702 -345.641758 -345.681809 27.803 -1433.943406 -1442.483176 -1450.781355 -1335.806019 1332 gdb_1333 CC1(C)CC1CO 4.83479 1.568960 1.431700 1.3945 68.29 -0.2565 0.0789 0.3355 934.2472 0.169894 -310.906568 -310.897972 -310.897028 -310.939073 31.481 -1730.720650 -1742.212850 -1752.883013 -1606.746207 1333 gdb_1334 CC1(C)NC1CO 5.09850 1.621250 1.470440 2.4163 64.35 -0.2428 0.0719 0.3147 897.7886 0.159218 -326.954795 -326.946552 -326.945608 -326.987117 30.220 -1612.379355 -1623.203886 -1633.281053 -1494.667452 1334 gdb_1335 CC1(C)OC1CO 5.28106 1.630900 1.470480 2.1917 60.72 -0.2586 0.0813 0.3399 883.8784 0.146082 -346.839235 -346.830952 -346.830008 -346.871645 29.775 -1552.135354 -1562.046231 -1571.530402 -1441.216236 1335 gdb_1336 CC1(O)CC1CO 5.01227 1.586090 1.450720 1.9707 61.14 -0.2490 0.0726 0.3217 887.3730 0.146199 -346.831139 -346.822854 -346.821910 -346.863303 30.342 -1547.055041 -1556.964663 -1566.448834 -1435.981555 1336 gdb_1337 CCC1CC1(C)C 4.70841 1.549950 1.417190 0.1119 75.32 -0.2555 0.0888 0.3443 989.7399 0.193333 -274.987297 -274.978488 -274.977544 -275.019934 32.759 -1917.712057 -1930.848331 -1942.704486 -1780.705507 1337 gdb_1338 CCC1CC1(C)O 4.87395 1.566120 1.435200 1.2841 68.11 -0.2454 0.0790 0.3244 942.9933 0.169716 -310.912131 -310.903647 -310.902703 -310.944406 31.592 -1734.211483 -1745.773964 -1756.444127 -1610.092713 1338 gdb_1339 CCC1OC1(C)C 5.14634 1.606870 1.448150 1.7349 68.20 -0.2540 0.0918 0.3458 941.7371 0.169115 -310.918822 -310.910141 -310.909196 -310.951581 31.338 -1738.410146 -1749.849007 -1760.518543 -1614.595090 1339 gdb_1340 CCN1CC1(C)C 4.77351 1.658950 1.512980 1.0894 72.35 -0.2190 0.0873 0.3063 934.0888 0.181313 -291.024232 -291.015563 -291.014619 -291.056693 31.966 -1792.284931 -1804.619875 -1815.883034 -1661.545313 1340 gdb_1341 COC1CC1(C)C 4.90250 1.713120 1.553010 0.9650 68.75 -0.2406 0.0932 0.3339 897.6244 0.169391 -310.901659 -310.893126 -310.892182 -310.933912 31.118 -1727.640209 -1739.171941 -1749.842104 -1603.507633 1341 gdb_1342 COC1CC1(C)O 4.12925 1.913620 1.775730 0.8854 61.08 -0.2352 0.0800 0.3153 806.1761 0.145684 -346.825562 -346.817332 -346.816388 -346.857503 29.989 -1543.555423 -1553.499558 -1562.983729 -1432.342003 1342 gdb_1343 CC1(CC=CC1)C 4.06782 2.271950 2.168660 0.1035 71.52 -0.2344 0.0313 0.2657 746.4522 0.171964 -273.806349 -273.799098 -273.798154 -273.837017 28.498 -1804.508179 -1816.845005 -1827.515168 -1679.637025 1343 gdb_1344 CC1(CN=CO1)C 4.31860 2.401910 2.353990 1.9532 60.01 -0.2445 0.0284 0.2729 675.5047 0.136875 -325.805017 -325.798027 -325.797083 -325.835879 25.922 -1518.734932 -1528.568626 -1537.459801 -1413.477828 1344 gdb_1345 CC1(O)CC=CC1 4.20885 2.321200 2.195120 1.2871 64.48 -0.2376 0.0282 0.2658 704.9867 0.148286 -309.733988 -309.726958 -309.726014 -309.764570 27.395 -1622.767767 -1633.465540 -1642.949711 -1510.957586 1345 gdb_1346 CC1(CCC=C1)C 4.07202 2.234220 2.143190 0.1198 72.21 -0.2351 0.0300 0.2651 756.1592 0.171962 -273.806375 -273.798985 -273.798041 -273.837238 28.681 -1804.524494 -1816.774097 -1827.444260 -1679.775705 1346 gdb_1347 CC1(COC=N1)C 4.32251 2.368370 2.314330 1.4328 60.43 -0.2471 0.0256 0.2727 681.1161 0.137006 -325.800949 -325.793924 -325.792980 -325.831940 25.909 -1516.182226 -1525.993956 -1534.885131 -1411.006070 1347 gdb_1348 CC1(C=CCO1)C 4.22070 2.367650 2.286540 1.3834 65.66 -0.2297 0.0195 0.2492 704.2269 0.147403 -309.731369 -309.724077 -309.723132 -309.762326 27.428 -1621.124321 -1631.657687 -1641.141230 -1509.549456 1348 gdb_1349 CC1(O)CCC=C1 4.22727 2.279060 2.161410 1.3288 65.10 -0.2429 0.0236 0.2665 715.7792 0.148216 -309.733888 -309.726680 -309.725736 -309.764755 27.597 -1622.705016 -1633.291093 -1642.775264 -1511.073675 1349 gdb_1350 CC1(CCCC1)C 3.85944 2.162370 2.073520 0.0504 73.18 -0.2969 0.0719 0.3689 796.1568 0.195833 -275.012535 -275.004678 -275.003734 -275.044138 30.228 -1933.549129 -1947.282791 -1959.138946 -1795.893735 1350 gdb_1351 CC1(CCCO1)C 3.95366 2.286280 2.171990 1.4135 66.79 -0.2381 0.0787 0.3168 749.0613 0.171716 -310.940190 -310.932627 -310.931683 -310.971715 28.700 -1751.818758 -1763.959174 -1774.629337 -1627.229356 1351 gdb_1352 CC1(CCOC1)C 4.03703 2.217950 2.134400 1.4972 66.33 -0.2434 0.0750 0.3184 751.5983 0.172050 -310.932716 -310.925095 -310.924151 -310.964626 28.450 -1747.128756 -1759.232777 -1769.902940 -1622.780945 1352 gdb_1353 CC1(COCO1)C 4.16709 2.345780 2.254030 1.2671 59.62 -0.2499 0.0829 0.3328 702.5650 0.147852 -346.863396 -346.856044 -346.855099 -346.894725 27.023 -1567.296599 -1577.791687 -1587.275230 -1455.699143 1353 gdb_1354 CC1(OCCO1)C 4.10869 2.423890 2.324180 0.7558 59.97 -0.2478 0.0851 0.3329 696.1070 0.147486 -346.868661 -346.861257 -346.860313 -346.900146 27.271 -1570.600434 -1581.062891 -1590.547062 -1459.100870 1354 gdb_1355 CC1(CCCC1)O 4.04236 2.232260 2.089540 1.2861 66.51 -0.2594 0.0680 0.3274 754.8611 0.172177 -310.942660 -310.935106 -310.934161 -310.974251 29.035 -1753.368705 -1765.514769 -1776.184305 -1628.820719 1355 gdb_1356 CC1(O)CCOC1 4.14556 2.260510 2.136140 1.1467 59.29 -0.2458 0.0683 0.3141 713.3081 0.148460 -346.859213 -346.851913 -346.850969 -346.890853 27.268 -1564.671729 -1575.199447 -1584.683618 -1453.269428 1356 gdb_1357 CC1(C)C(O)C1O 3.39543 2.249110 2.078700 1.9606 60.43 -0.2271 0.0562 0.2832 750.2223 0.146016 -346.833711 -346.825409 -346.824464 -346.865542 30.591 -1548.668994 -1558.567949 -1568.051492 -1437.386548 1357 gdb_1358 CC1(O)C(O)C1O 3.43041 2.304360 2.109700 0.9839 53.19 -0.2236 0.0508 0.2745 707.3996 0.122297 -382.757521 -382.749529 -382.748585 -382.788967 29.487 -1364.525851 -1372.841600 -1381.139779 -1266.116752 1358 gdb_1359 CC1C(C)C1(C)C 2.97117 2.216150 1.917780 0.0569 74.93 -0.2497 0.0827 0.3324 856.5319 0.192745 -274.986857 -274.977725 -274.976781 -275.019484 33.607 -1917.435953 -1930.369541 -1942.225696 -1780.423128 1359 gdb_1360 CC1C(C)C1(C)O 3.01164 2.268720 1.942170 1.3601 67.70 -0.2379 0.0772 0.3152 813.2486 0.169222 -310.912270 -310.903513 -310.902569 -310.944426 32.405 -1734.298707 -1745.689877 -1756.360040 -1610.105263 1360 gdb_1361 CC1C(O)C1(C)C 3.16552 2.237100 1.994180 1.2775 67.65 -0.2382 0.0724 0.3106 802.7450 0.169320 -310.911364 -310.902599 -310.901655 -310.943551 32.236 -1733.730183 -1745.116334 -1755.786497 -1609.556192 1361 gdb_1362 CC1C(O)C1(C)O 3.18001 2.311120 2.026650 1.0529 60.53 -0.2404 0.0705 0.3109 758.5937 0.145588 -346.836423 -346.827969 -346.827025 -346.868312 31.098 -1550.370799 -1560.174372 -1569.658543 -1439.124748 1362 gdb_1363 CC1N(C)C1(C)C 3.15608 2.262530 2.005900 1.2476 71.72 -0.2097 0.0820 0.2917 819.6085 0.180715 -291.021574 -291.012519 -291.011574 -291.054234 32.877 -1790.617012 -1802.709738 -1813.972269 -1660.002268 1363 gdb_1364 C#CCC(=O)C#C 8.90113 1.446460 1.253730 2.9432 59.98 -0.2670 -0.0641 0.2029 873.4893 0.074543 -306.056425 -306.048920 -306.047976 -306.088350 25.907 -1198.618746 -1203.687136 -1209.613331 -1127.764195 1364 gdb_1365 C#CCC(=O)C#N 8.92939 1.449570 1.256620 3.0728 54.62 -0.2896 -0.0944 0.1953 851.5448 0.063906 -322.155306 -322.148109 -322.147165 -322.187003 24.092 -1112.063292 -1116.435775 -1121.768974 -1047.443043 1365 gdb_1366 C#CC(=O)CC#N 8.95139 1.457470 1.263070 5.8999 54.85 -0.2937 -0.0832 0.2104 846.9512 0.064294 -322.161948 -322.154824 -322.153880 -322.193705 23.798 -1116.231207 -1120.649498 -1125.982697 -1051.648608 1366 gdb_1367 C(C#N)C(=O)C#N 8.97408 1.460040 1.265450 2.5898 49.53 -0.3277 -0.1151 0.2126 825.6378 0.053602 -338.257996 -338.251170 -338.250226 -338.289512 22.051 -1027.898020 -1031.614128 -1036.354331 -969.541566 1367 gdb_1368 C#CCC(=O)C=O 6.73046 1.564570 1.279190 0.5720 53.76 -0.2571 -0.1038 0.1533 848.8185 0.074512 -343.232602 -343.225157 -343.224213 -343.264881 24.902 -1172.495546 -1177.600960 -1183.527155 -1101.607110 1368 gdb_1369 C(C#N)C(=O)C=O 9.87340 1.368930 1.211130 4.8180 49.13 -0.2777 -0.1201 0.1575 868.7572 0.063841 -359.328735 -359.321571 -359.320626 -359.360936 22.981 -1084.215698 -1088.608261 -1093.940832 -1019.655689 1369 gdb_1370 C#CC(=N)NC=O 7.97173 1.589110 1.324990 5.2935 57.62 -0.2552 -0.0515 0.2037 824.0097 0.077350 -339.419688 -339.412572 -339.411628 -339.451361 24.356 -1129.018585 -1134.329822 -1140.256017 -1057.389688 1370 gdb_1371 N=C(OC=O)C#C 7.21285 1.560370 1.291310 4.1393 53.35 -0.2861 -0.0638 0.2223 833.2372 0.064516 -359.297643 -359.290682 -359.289738 -359.329189 23.293 -1064.705188 -1069.225135 -1074.558334 -999.734161 1371 gdb_1372 N=C(OC=O)C#N 7.35474 1.557370 1.293280 2.7129 48.09 -0.3102 -0.0914 0.2188 812.3984 0.053821 -375.394844 -375.388170 -375.387226 -375.426275 21.512 -977.095519 -980.906381 -985.646584 -918.429703 1372 gdb_1373 C(=N)NC(=N)C#N 7.00256 1.505220 1.238910 1.8946 58.92 -0.2655 -0.0703 0.1952 871.0440 0.079516 -335.632054 -335.625156 -335.624212 -335.663291 23.481 -1101.405052 -1106.852457 -1112.778652 -1029.142370 1373 gdb_1374 C#CC(=O)NC=N 8.17957 1.593250 1.333510 5.1914 58.24 -0.2549 -0.0509 0.2040 827.4768 0.077374 -339.418028 -339.410839 -339.409895 -339.449597 24.471 -1127.976920 -1133.242348 -1139.168543 -1056.282762 1374 gdb_1375 N=COC(=O)C#C 7.41091 1.572900 1.297510 0.8115 54.23 -0.2877 -0.0682 0.2195 836.1160 0.064727 -359.297522 -359.290584 -359.289640 -359.328928 23.195 -1064.629259 -1069.163639 -1074.496838 -999.570381 1375 gdb_1376 N=COC(=O)C#N 7.44813 1.577440 1.301740 3.5985 48.87 -0.3116 -0.0961 0.2154 814.4597 0.054026 -375.393636 -375.386992 -375.386048 -375.424914 21.441 -976.337488 -980.167175 -984.907378 -917.575663 1376 gdb_1377 C#CC(=O)NC=O 8.29503 1.597390 1.339450 5.7352 53.04 -0.2656 -0.0670 0.1986 805.7211 0.064901 -359.317050 -359.310041 -359.309097 -359.348520 23.417 -1076.883255 -1081.373082 -1086.706281 -1011.864538 1377 gdb_1378 C(=O)C(=N)NC=O 8.57841 1.509030 1.283290 4.8725 51.51 -0.2619 -0.0944 0.1674 835.7589 0.077378 -376.595314 -376.588335 -376.587390 -376.627013 23.163 -1102.549628 -1107.946206 -1113.871773 -1030.681022 1378 gdb_1379 N=C(OC=O)C=O 9.34497 1.405310 1.223270 1.2731 46.63 -0.2850 -0.1049 0.1802 858.8845 0.064513 -396.475511 -396.468528 -396.467584 -396.507758 22.248 -1039.643106 -1044.148621 -1049.481820 -974.855939 1379 gdb_1380 C(=O)C(=N)NC=N 9.03320 1.352750 1.176560 1.1294 58.23 -0.2530 -0.0891 0.1639 919.8704 0.090171 -356.708234 -356.701138 -356.700194 -356.739716 24.141 -1161.137006 -1167.348718 -1173.867909 -1082.394667 1380 gdb_1381 C(=O)C(=O)NC=N 8.65446 1.514920 1.289240 6.2626 52.59 -0.2514 -0.0893 0.1621 841.7272 0.077070 -376.588479 -376.581318 -376.580374 -376.620363 23.530 -1098.260604 -1103.542975 -1109.469170 -1026.508088 1381 gdb_1382 N=COC(=O)C=O 9.27822 1.424310 1.234760 2.0651 48.04 -0.2804 -0.1056 0.1748 862.1107 0.064543 -396.470299 -396.463344 -396.462400 -396.502059 22.343 -1036.372529 -1040.895614 -1046.228813 -971.279766 1382 gdb_1383 C(=O)C(=O)NC=O 8.80210 1.514950 1.292500 5.8384 47.28 -0.2635 -0.1036 0.1599 820.9676 0.064558 -396.486463 -396.479459 -396.478515 -396.518280 22.540 -1046.515585 -1051.007922 -1056.341120 -981.458589 1383 gdb_1384 CC#CC(=O)C#C 5.42466 1.432840 1.141520 3.8542 65.61 -0.2660 -0.0777 0.1883 974.7892 0.075189 -306.067385 -306.059513 -306.058569 -306.101713 25.629 -1205.496245 -1210.334339 -1216.260534 -1136.149598 1384 gdb_1385 CC#CC(=O)C#N 5.47598 1.441100 1.149040 5.2638 60.31 -0.2983 -0.1067 0.1917 950.1786 0.064536 -322.167165 -322.159590 -322.158646 -322.201365 23.824 -1119.504921 -1123.640206 -1128.973405 -1056.455327 1385 gdb_1386 CC#CC(=O)C=O 7.48524 1.242040 1.072390 5.6058 59.26 -0.2562 -0.1058 0.1504 1019.8921 0.074732 -343.239068 -343.231079 -343.230135 -343.274271 24.832 -1176.553020 -1181.317068 -1187.243263 -1107.499419 1386 gdb_1387 CC#CC(C)C#C 4.63524 1.404610 1.133600 0.7609 71.21 -0.2471 0.0411 0.2883 1049.7488 0.121897 -271.326117 -271.317342 -271.316398 -271.360595 29.904 -1503.843516 -1511.669809 -1519.967988 -1408.105096 1387 gdb_1388 CC#CC(C)C#N 4.71246 1.410590 1.141260 4.1576 66.15 -0.2669 0.0204 0.2873 1024.0718 0.111627 -287.433999 -287.425591 -287.424647 -287.468115 27.836 -1422.936271 -1430.103679 -1437.808862 -1333.348066 1388 gdb_1389 CC#CC(N)C#N 4.78166 1.419950 1.148050 5.0112 62.73 -0.2613 0.0048 0.2661 999.9589 0.100789 -303.472917 -303.464624 -303.463679 -303.507239 27.312 -1298.753495 -1305.103886 -1312.215445 -1215.671931 1389 gdb_1390 CC#CC(O)C#C 4.77468 1.420450 1.147720 1.9816 64.01 -0.2555 0.0123 0.2678 1005.2562 0.098387 -307.245430 -307.236950 -307.236006 -307.279618 28.527 -1316.878465 -1323.112139 -1330.224326 -1234.073005 1390 gdb_1391 CC#CC(O)C#N 4.85645 1.427220 1.155840 4.1824 59.11 -0.2796 -0.0099 0.2697 979.7650 0.088005 -323.351196 -323.343089 -323.342145 -323.384893 26.523 -1234.643410 -1240.221965 -1246.741156 -1157.907217 1391 gdb_1392 CC#CC(C)C=O 4.88295 1.318650 1.092650 2.8947 67.12 -0.2428 -0.0256 0.2172 1070.4587 0.121760 -308.508254 -308.499391 -308.498446 -308.544744 28.802 -1481.460270 -1489.230714 -1497.528266 -1386.728374 1392 gdb_1393 CC#CC(O)C=O 5.94279 1.311050 1.156980 2.7775 59.52 -0.2550 -0.0418 0.2133 1001.7488 0.098575 -344.431605 -344.423381 -344.422437 -344.466028 26.937 -1297.029100 -1303.422789 -1310.534976 -1214.115081 1393 gdb_1394 CC(CC#C)C#C 6.62583 1.426840 1.229930 0.1459 68.84 -0.2592 0.0391 0.2983 942.8225 0.122016 -271.319942 -271.311759 -271.310815 -271.352034 29.706 -1499.968648 -1508.166426 -1516.464605 -1402.732991 1394 gdb_1395 CC(CC#C)C#N 6.64720 1.438000 1.239120 3.5402 63.46 -0.2807 0.0212 0.3019 916.1111 0.111784 -287.427764 -287.419937 -287.418992 -287.459696 27.602 -1419.023752 -1426.555743 -1434.260298 -1328.065068 1395 gdb_1396 CC(CC#N)C#C 6.64815 1.440060 1.238930 3.4211 63.59 -0.2801 0.0192 0.2994 915.1370 0.111784 -287.427777 -287.419963 -287.419019 -287.459713 27.582 -1419.031910 -1426.572058 -1434.277241 -1328.075735 1396 gdb_1397 CC(CC#N)C#N 6.67352 1.451140 1.247980 0.6891 58.34 -0.3343 0.0003 0.3346 888.8668 0.101478 -303.533559 -303.526088 -303.525144 -303.565337 25.550 -1336.806896 -1343.673099 -1350.785286 -1252.128949 1397 gdb_1398 NC(CC#C)C#N 6.89864 1.431280 1.242990 2.3425 60.22 -0.2691 0.0174 0.2865 901.0198 0.100805 -303.468081 -303.460314 -303.459370 -303.500018 27.234 -1295.718861 -1302.399322 -1309.511509 -1211.140688 1398 gdb_1399 NC(CC#N)C#C 7.02872 1.462390 1.260860 3.1706 60.16 -0.2606 0.0120 0.2727 885.3082 0.100895 -303.469082 -303.461435 -303.460491 -303.500832 27.071 -1296.346998 -1303.102760 -1310.214947 -1211.651481 1399 gdb_1400 NC(CC#N)C#N 7.03993 1.473080 1.269050 0.9885 54.96 -0.2841 -0.0074 0.2767 860.1507 0.090460 -319.573727 -319.566389 -319.565445 -319.605346 25.146 -1213.408506 -1219.468988 -1225.988179 -1135.008159 1400 gdb_1401 OC(CC#C)C#C 7.24749 1.433960 1.248010 1.5976 61.80 -0.2606 0.0238 0.2843 904.3445 0.098290 -307.239887 -307.231905 -307.230961 -307.271909 28.479 -1313.400182 -1319.946356 -1327.058543 -1229.235538 1401 gdb_1402 OC(CC#C)C#N 7.27191 1.443330 1.255560 2.8469 56.60 -0.2811 0.0024 0.2835 879.0547 0.087935 -323.345161 -323.337545 -323.336601 -323.376993 26.433 -1230.856393 -1236.743055 -1243.262246 -1152.949896 1402 gdb_1403 OC(CC#N)C#C 7.32079 1.444990 1.256770 4.8335 56.70 -0.2889 0.0060 0.2949 877.2135 0.088049 -323.347275 -323.339673 -323.338729 -323.379109 26.357 -1232.182947 -1238.078395 -1244.597586 -1154.277705 1403 gdb_1404 OC(CC#N)C#N 7.32477 1.454050 1.263600 1.4164 51.65 -0.3262 -0.0167 0.3095 852.7824 0.077649 -339.450173 -339.442938 -339.441994 -339.481796 24.360 -1148.148197 -1153.384760 -1159.310955 -1076.487924 1404 gdb_1405 CC(CC#C)C=O 6.14001 1.378300 1.215740 2.2671 63.74 -0.2520 -0.0277 0.2243 952.1718 0.121788 -308.497008 -308.488744 -308.487800 -308.530026 28.608 -1474.403304 -1482.549626 -1490.847805 -1377.492697 1405 gdb_1406 CC(CC#N)C=O 5.30345 1.573650 1.283050 3.0734 58.21 -0.2731 -0.0423 0.2308 884.2781 0.111624 -324.607903 -324.600119 -324.599175 -324.640346 26.382 -1395.386743 -1402.945089 -1410.650272 -1304.492692 1406 gdb_1407 CN(CC#C)C=O 5.85547 1.501530 1.390110 3.4414 60.97 -0.2516 0.0187 0.2703 873.2450 0.111681 -324.560961 -324.553079 -324.552135 -324.593385 27.075 -1365.930216 -1373.427066 -1381.132249 -1275.024242 1407 gdb_1408 CN(CC#N)C=O 5.91579 1.514120 1.395010 3.2465 56.22 -0.2711 -0.0013 0.2699 848.3537 0.101257 -340.665904 -340.658365 -340.657420 -340.698145 25.109 -1283.178721 -1290.001627 -1297.113186 -1198.535287 1408 gdb_1409 OC(CC#C)C=O 5.05361 1.672600 1.330600 1.8451 55.96 -0.2675 -0.0428 0.2247 851.8114 0.098926 -344.426062 -344.418527 -344.417582 -344.457887 26.591 -1293.550818 -1300.376861 -1307.488420 -1209.006530 1409 gdb_1410 OC(CC#N)C=O 8.22326 1.392930 1.249480 4.1242 51.87 -0.2981 -0.0634 0.2347 873.5920 0.088306 -360.529992 -360.522703 -360.521759 -360.561849 24.692 -1210.163657 -1216.254887 -1222.774078 -1132.016823 1410 gdb_1411 CC(CC=O)C#C 6.23412 1.357200 1.187220 2.1768 63.84 -0.2529 -0.0289 0.2240 965.4502 0.121699 -308.496384 -308.488145 -308.487200 -308.529306 28.587 -1474.011738 -1482.173748 -1490.471299 -1377.040890 1411 gdb_1412 CC(CC=O)C#N 6.26198 1.364440 1.192410 2.3599 58.72 -0.2714 -0.0443 0.2271 940.0741 0.111437 -324.603558 -324.595663 -324.594719 -324.636362 26.519 -1392.660217 -1400.148909 -1407.854092 -1301.992696 1412 gdb_1413 CC(NC=O)C#C 5.12611 1.620420 1.386250 3.3200 61.02 -0.2533 0.0207 0.2740 866.1768 0.111518 -324.569051 -324.561042 -324.560098 -324.602110 27.757 -1371.006764 -1378.423920 -1386.129103 -1280.499258 1413 gdb_1414 CC(NC=O)C#N 4.59496 1.695240 1.427720 3.6016 56.08 -0.2751 0.0010 0.2762 836.8050 0.101215 -340.674935 -340.667314 -340.666370 -340.707538 25.702 -1288.845755 -1295.617205 -1302.729392 -1204.429479 1414 gdb_1415 CC(OC=N)C#C 4.10392 1.845060 1.340090 3.2872 61.80 -0.2661 0.0166 0.2826 877.7344 0.110882 -324.536830 -324.528812 -324.527868 -324.569522 27.634 -1350.787796 -1358.199305 -1365.904488 -1260.049995 1415 gdb_1416 CC(OC=N)C#N 4.21935 1.837050 1.347400 3.4010 56.98 -0.2856 -0.0024 0.2832 856.4029 0.100392 -340.641240 -340.633541 -340.632597 -340.673819 25.702 -1267.701839 -1274.424343 -1281.536530 -1183.270503 1416 gdb_1417 CC(OC=O)C#C 4.20358 1.795720 1.327150 3.9195 57.19 -0.2778 -0.0018 0.2760 865.6651 0.098627 -344.439723 -344.431893 -344.430949 -344.472302 26.632 -1302.123218 -1308.764146 -1315.876333 -1218.052072 1417 gdb_1418 CC(OC=O)C#N 4.43147 1.737130 1.319060 4.1997 52.59 -0.3000 -0.0218 0.2782 852.8656 0.088119 -360.542928 -360.535412 -360.534468 -360.575597 24.694 -1218.281113 -1224.229898 -1230.749089 -1140.643817 1418 gdb_1419 OC(CC=O)C#C 6.20149 1.376110 1.172490 3.1219 56.73 -0.2501 -0.0291 0.2210 939.2042 0.098184 -344.417597 -344.409600 -344.408656 -344.450338 27.355 -1288.238954 -1294.775088 -1301.887275 -1204.269465 1419 gdb_1420 OC(CC=O)C#N 6.83202 1.378560 1.223100 1.3957 51.86 -0.2734 -0.0442 0.2293 895.0568 0.087782 -360.522940 -360.515346 -360.514402 -360.555317 25.280 -1205.738463 -1211.638303 -1218.157494 -1127.917935 1420 gdb_1421 CC(CC=O)C=O 5.84332 1.347640 1.177660 0.5858 59.36 -0.2545 -0.0412 0.2133 963.3698 0.121569 -345.674176 -345.665811 -345.664867 -345.708280 27.478 -1448.901966 -1456.984282 -1465.282461 -1352.416809 1421 gdb_1422 CC(NC=O)C=O 5.21291 1.542670 1.366110 2.8630 56.21 -0.2550 -0.0361 0.2190 873.0684 0.111520 -361.749428 -361.741505 -361.740560 -361.782464 26.513 -1347.519102 -1354.989596 -1362.694152 -1256.741140 1422 gdb_1423 CC(OC=N)C=O 6.80451 1.371440 1.199420 3.0597 57.05 -0.2654 -0.0409 0.2245 945.7892 0.110468 -361.716824 -361.708768 -361.707823 -361.750142 26.639 -1327.059798 -1334.446834 -1342.151390 -1236.458794 1423 gdb_1424 CC(OC=O)C=O 6.56078 1.381590 1.199230 2.3722 52.52 -0.2745 -0.0483 0.2262 924.2222 0.098321 -381.619786 -381.611962 -381.611018 -381.652734 25.598 -1278.438518 -1285.082584 -1292.194771 -1194.342900 1424 gdb_1425 CN(CC=O)C=O 6.84248 1.350750 1.221090 1.2395 56.52 -0.2525 -0.0456 0.2069 929.0995 0.111234 -361.739999 -361.732075 -361.731131 -361.772962 26.121 -1341.602319 -1349.072186 -1356.777369 -1250.778549 1425 gdb_1426 OC(CC=O)C=O 7.64386 1.312240 1.178480 1.7229 52.54 -0.2569 -0.0521 0.2048 928.2898 0.098600 -381.602419 -381.594748 -381.593803 -381.635231 25.572 -1267.540570 -1274.280644 -1281.392203 -1183.359610 1426 gdb_1427 CC(=NC)NC=O 7.13815 1.512050 1.267070 1.7589 64.29 -0.2468 -0.0119 0.2349 918.5395 0.123886 -341.869641 -341.861452 -341.860508 -341.902708 27.579 -1410.682903 -1418.875033 -1427.173212 -1313.186829 1427 gdb_1428 CC(=NC)OC=O 5.32943 1.594160 1.253720 4.3756 58.19 -0.2587 -0.0171 0.2416 919.9046 0.110524 -361.742598 -361.734326 -361.733382 -361.775876 27.020 -1343.233215 -1350.484709 -1358.189892 -1252.607110 1428 gdb_1429 CN=C(N)NC=O 7.79216 1.572520 1.321880 0.6445 59.34 -0.2264 -0.0086 0.2178 871.8481 0.113649 -357.934562 -357.926897 -357.925953 -357.966316 26.863 -1302.817243 -1310.449008 -1318.154191 -1210.874624 1429 gdb_1430 CN=CN(C)C=O 7.82841 1.349480 1.167750 2.6154 65.22 -0.2485 -0.0124 0.2360 986.4866 0.124114 -341.865386 -341.857379 -341.856435 -341.897658 27.096 -1408.012852 -1416.319188 -1424.617367 -1310.017909 1430 gdb_1431 CC#CC(=O)CO 7.85448 1.160980 1.024380 4.7561 61.12 -0.2543 -0.0448 0.2095 1092.0540 0.098324 -344.433499 -344.424896 -344.423952 -344.469488 27.439 -1298.217602 -1304.373465 -1311.485652 -1216.286262 1431 gdb_1432 CCC(=O)C#CC 7.74358 1.148780 1.019180 3.4237 68.17 -0.2525 -0.0431 0.2094 1147.9697 0.121957 -308.519863 -308.511019 -308.510074 -308.555880 28.716 -1488.745022 -1496.527389 -1504.824940 -1393.716314 1432 gdb_1433 CC#CC(=O)NC 7.91069 1.191220 1.048960 3.9779 65.82 -0.2485 -0.0131 0.2354 1103.5560 0.111591 -324.584824 -324.576046 -324.575102 -324.620157 28.038 -1380.904463 -1387.839065 -1395.544248 -1291.823913 1433 gdb_1434 CC#CC(=O)OC 8.61868 1.213270 1.077910 2.2415 61.53 -0.2644 -0.0302 0.2341 1066.4659 0.099338 -344.459234 -344.450882 -344.449937 -344.494330 26.489 -1314.366546 -1320.679914 -1327.791474 -1231.874841 1434 gdb_1435 CCC(=O)CC#C 8.67621 1.304470 1.159140 2.7209 63.33 -0.2479 -0.0146 0.2334 1004.0902 0.121391 -308.507220 -308.498741 -308.497797 -308.541286 28.912 -1480.811426 -1488.822833 -1497.121012 -1384.558448 1435 gdb_1436 CCC(=O)CC#N 8.78603 1.311350 1.165460 5.6727 58.49 -0.2718 -0.0345 0.2373 976.7854 0.111155 -324.614082 -324.605970 -324.605025 -324.648331 26.819 -1399.264121 -1406.616644 -1414.321200 -1309.503351 1436 gdb_1437 CNC(=O)CC#C 4.60665 1.814120 1.322930 3.1768 60.60 -0.2452 0.0320 0.2772 872.5536 0.111633 -324.578146 -324.570004 -324.569059 -324.611188 27.842 -1376.713958 -1384.047656 -1391.752211 -1286.195785 1437 gdb_1438 CNC(=O)CC#N 4.63736 1.839870 1.339240 1.1437 55.82 -0.2683 0.0125 0.2807 844.3381 0.101276 -340.684749 -340.676921 -340.675977 -340.717783 25.845 -1295.004128 -1301.645684 -1308.757871 -1210.858309 1438 gdb_1439 COC(=O)CC#C 9.37456 1.395730 1.233380 2.0283 56.09 -0.2674 0.0102 0.2776 921.1028 0.098887 -344.450127 -344.442124 -344.441180 -344.483374 26.660 -1308.651822 -1315.184190 -1322.296377 -1224.999852 1439 gdb_1440 COC(=O)CC#N 9.46544 1.404750 1.242090 5.3249 51.37 -0.2970 -0.0094 0.2877 893.6806 0.088598 -360.556344 -360.548709 -360.547764 -360.589378 24.617 -1226.699774 -1232.573886 -1239.092449 -1149.291519 1440 gdb_1441 C#CCC(=O)CO 8.90421 1.310440 1.169820 4.0300 56.49 -0.2491 -0.0164 0.2327 951.6106 0.097813 -344.419977 -344.411819 -344.410875 -344.453080 27.616 -1289.732425 -1296.167530 -1303.279717 -1205.990094 1441 gdb_1442 C(C#N)C(=O)CO 9.01403 1.317320 1.176430 6.6869 51.75 -0.2738 -0.0366 0.2372 924.4802 0.087505 -360.526364 -360.518564 -360.517620 -360.559368 25.548 -1207.887054 -1213.657627 -1220.176818 -1130.459974 1442 gdb_1443 CCC(=N)NC=O 7.65509 1.451240 1.238510 4.5508 59.79 -0.2511 -0.0189 0.2322 938.2088 0.125042 -341.875439 -341.867667 -341.866722 -341.907737 26.874 -1414.321200 -1422.775001 -1431.072553 -1316.342572 1443 gdb_1444 CCC(=O)CC=O 6.35729 1.289070 1.188800 2.6304 59.13 -0.2494 -0.0377 0.2117 1001.3994 0.121749 -345.687338 -345.679064 -345.678120 -345.721263 27.528 -1457.161239 -1465.300658 -1473.598837 -1360.563759 1444 gdb_1445 CCC(=O)NC=N 8.91120 1.273510 1.129740 1.6873 62.00 -0.2577 -0.0145 0.2432 1021.8850 0.124828 -341.882531 -341.874536 -341.873592 -341.915713 27.187 -1418.771494 -1427.085360 -1435.383539 -1321.347584 1445 gdb_1446 CCC(=O)NC=O 7.94852 1.436930 1.235420 5.5391 56.25 -0.2499 -0.0281 0.2218 931.5737 0.111916 -361.769162 -361.761227 -361.760283 -361.802200 26.378 -1359.902364 -1367.365329 -1375.070512 -1269.125657 1446 gdb_1447 CCC(=O)OC=N 9.03483 1.331730 1.177380 1.0736 57.05 -0.2756 -0.0216 0.2539 977.6157 0.111738 -361.754136 -361.746252 -361.745308 -361.787064 26.215 -1350.473414 -1357.968382 -1365.673565 -1259.627681 1447 gdb_1448 CNC(=O)CC=O 6.67183 1.331950 1.217400 3.7723 56.27 -0.2481 -0.0266 0.2215 961.1479 0.111551 -361.754326 -361.746142 -361.745197 -361.788061 26.774 -1350.592641 -1357.899356 -1365.603911 -1260.253308 1448 gdb_1449 CNC(=O)NC=N 4.45742 2.071420 1.426930 3.1627 57.59 -0.2430 -0.0007 0.2423 817.1290 0.114527 -357.944802 -357.937131 -357.936187 -357.977356 26.071 -1309.242935 -1316.870935 -1324.576118 -1217.802324 1449 gdb_1450 CNC(=O)NC=O 8.17800 1.496310 1.288690 6.3330 53.67 -0.2511 -0.0073 0.2438 884.9329 0.101046 -377.826580 -377.818602 -377.817658 -377.859713 26.010 -1247.328505 -1253.875306 -1260.987493 -1162.988785 1450 gdb_1451 CNC(=O)OC=N 9.32708 1.387820 1.217360 2.2159 54.60 -0.2680 0.0052 0.2731 932.7949 0.101303 -377.815601 -377.807799 -377.806855 -377.848312 25.520 -1240.439083 -1247.096326 -1254.208513 -1155.834555 1451 gdb_1452 COC(=N)NC=O 4.77663 2.053980 1.449440 2.7669 54.27 -0.2591 -0.0098 0.2493 794.6570 0.101327 -377.797879 -377.790330 -377.789386 -377.830464 25.276 -1229.318369 -1236.134372 -1243.246559 -1144.634774 1452 gdb_1453 COC(=O)CC=O 7.58711 1.332230 1.218320 2.9146 51.96 -0.2593 -0.0321 0.2272 939.3653 0.099054 -381.630205 -381.622324 -381.621379 -381.663568 25.402 -1284.976535 -1291.584832 -1298.696391 -1201.141332 1453 gdb_1454 COC(=O)NC=N 8.38323 1.549880 1.318910 3.9863 54.05 -0.2548 -0.0008 0.2540 869.7872 0.101505 -377.807580 -377.799863 -377.798919 -377.840129 25.320 -1235.405834 -1242.116415 -1249.228602 -1150.699649 1454 gdb_1455 COC(=O)NC=O 8.49953 1.554210 1.324920 4.8191 49.43 -0.2648 -0.0190 0.2458 847.1845 0.089124 -397.707881 -397.700373 -397.699429 -397.740254 24.238 -1185.114752 -1191.067930 -1197.587121 -1107.035690 1455 gdb_1456 C(C(=O)NC=O)N 8.09329 1.434880 1.235800 4.4142 52.59 -0.2460 -0.0325 0.2135 903.9591 0.101317 -377.811306 -377.803457 -377.802513 -377.844248 25.834 -1237.743932 -1244.371682 -1251.483869 -1153.284358 1456 gdb_1457 NCC(=O)OC=N 9.14031 1.330980 1.177200 1.2698 53.28 -0.2567 -0.0254 0.2313 950.0920 0.101077 -377.795528 -377.787720 -377.786776 -377.828332 25.722 -1227.843095 -1234.496573 -1241.608760 -1143.296925 1457 gdb_1458 C(C(=N)NC=O)O 7.92611 1.491370 1.265100 4.2680 52.88 -0.2676 -0.0340 0.2336 871.8632 0.101727 -377.799358 -377.792122 -377.791178 -377.830934 25.093 -1230.246455 -1237.258868 -1244.371055 -1144.929704 1458 gdb_1459 C(C=O)C(=O)CO 6.35201 1.313680 1.201780 3.4324 52.38 -0.2521 -0.0406 0.2114 944.5711 0.098102 -381.600777 -381.592770 -381.591825 -381.634359 26.249 -1266.510200 -1273.039431 -1280.150990 -1182.812422 1459 gdb_1460 C(C(=O)NC=N)O 8.19310 1.440030 1.234260 6.3213 54.16 -0.2411 -0.0115 0.2296 904.6652 0.100495 -377.780670 -377.772672 -377.771728 -377.814079 26.269 -1218.519567 -1225.053818 -1232.166005 -1134.353039 1460 gdb_1461 C(C(=O)NC=O)O 8.30634 1.442920 1.238930 6.8724 49.53 -0.2525 -0.0299 0.2225 881.9452 0.088083 -397.680771 -397.673011 -397.672066 -397.713681 25.203 -1168.102983 -1173.898029 -1180.416593 -1090.360893 1461 gdb_1462 OCC(=O)OC=N 9.26855 1.345360 1.183480 1.4382 50.12 -0.2785 -0.0235 0.2550 924.4359 0.088035 -397.667072 -397.659391 -397.658446 -397.699608 25.013 -1159.506738 -1165.351356 -1171.869920 -1081.529959 1462 gdb_1463 CC#CC(C)CO 6.07246 1.156860 1.015560 1.4622 69.17 -0.2426 0.0614 0.3040 1159.9415 0.145766 -309.695742 -309.686400 -309.685456 -309.731225 31.269 -1598.768058 -1608.015030 -1617.499201 -1490.033298 1463 gdb_1464 CC#CC(O)CO 6.83111 1.156600 1.032190 3.0776 62.31 -0.2511 0.0275 0.2787 1112.4838 0.122947 -345.621773 -345.613117 -345.612173 -345.655858 29.344 -1416.018612 -1423.918322 -1432.216501 -1319.521533 1464 gdb_1465 CCC(C)C#CC 5.72019 1.150240 1.005460 0.1229 76.63 -0.2394 0.0641 0.3035 1220.8476 0.169246 -273.773506 -273.763974 -273.763030 -273.809041 32.502 -1783.898900 -1794.804379 -1805.474542 -1662.081833 1465 gdb_1466 CCC(O)C#CC 6.36162 1.149310 1.019690 1.8851 69.52 -0.2481 0.0411 0.2892 1175.7881 0.145641 -309.697879 -309.688604 -309.687660 -309.733049 31.297 -1600.109044 -1609.398060 -1618.882231 -1491.177875 1466 gdb_1467 COC(C)C#CC 5.84912 1.218030 1.055480 0.9536 70.15 -0.2413 0.0476 0.2889 1146.8825 0.145042 -309.684571 -309.675226 -309.674282 -309.720180 30.902 -1591.758155 -1601.003245 -1610.487416 -1483.102461 1467 gdb_1468 CC(CO)CC#C 6.68658 1.271170 1.150430 1.7586 66.12 -0.2590 0.0538 0.3128 1022.2116 0.145683 -309.684327 -309.675583 -309.674639 -309.717268 31.130 -1591.605042 -1601.227265 -1610.711437 -1481.275155 1468 gdb_1469 CC(CO)CC#N 6.75500 1.280130 1.156320 4.9239 61.15 -0.2819 0.0339 0.3158 993.6555 0.135494 -325.793166 -325.784794 -325.783850 -325.825959 28.990 -1511.298323 -1520.264799 -1529.155974 -1407.252938 1469 gdb_1470 CCC(C)CC#C 6.41145 1.252960 1.136140 0.7440 73.38 -0.2584 0.0553 0.3136 1082.5284 0.169257 -273.763068 -273.754165 -273.753221 -273.796122 32.331 -1777.348961 -1788.649144 -1799.319307 -1653.975045 1470 gdb_1471 CCC(C)CC#N 6.47102 1.261550 1.141670 4.0941 68.29 -0.3142 0.0351 0.3493 1053.8927 0.159135 -289.872246 -289.863729 -289.862785 -289.905125 30.173 -1697.254968 -1707.908188 -1717.985355 -1580.148611 1471 gdb_1472 CCC(O)CC#C 7.11673 1.272590 1.157930 1.7323 66.44 -0.2550 0.0489 0.3039 1037.5000 0.145446 -309.688194 -309.679442 -309.678498 -309.721182 31.246 -1594.031620 -1603.648823 -1613.132994 -1483.731225 1472 gdb_1473 CCC(O)CC#N 7.20734 1.279620 1.163230 4.9708 61.52 -0.2866 0.0292 0.3159 1009.8534 0.135337 -325.796704 -325.788371 -325.787427 -325.829447 29.062 -1513.518450 -1522.509399 -1531.400574 -1409.441690 1473 gdb_1474 CCN(C)CC#N 6.73840 1.335020 1.223440 4.1783 65.70 -0.2359 0.0230 0.2589 992.8362 0.147412 -305.898313 -305.889970 -305.889026 -305.931055 29.115 -1565.008074 -1574.881300 -1584.365471 -1454.193122 1474 gdb_1475 COC(C)CC#C 3.94272 1.773320 1.310230 1.4918 66.33 -0.2505 0.0573 0.3077 937.8226 0.145061 -309.678344 -309.669535 -309.668591 -309.711717 30.835 -1587.850656 -1597.432091 -1606.916262 -1477.791853 1475 gdb_1476 COC(C)CC#N 3.96202 1.802240 1.324960 4.4834 61.49 -0.2684 0.0366 0.3050 908.6332 0.134922 -325.787515 -325.779097 -325.778153 -325.820648 28.700 -1507.752270 -1516.689881 -1525.581056 -1403.920238 1476 gdb_1477 OCC(O)CC#C 7.59045 1.327550 1.191940 2.0606 59.11 -0.2614 0.0396 0.3009 957.6244 0.122878 -345.614442 -345.606301 -345.605357 -345.646736 29.243 -1411.418343 -1419.641221 -1427.939400 -1313.797396 1477 gdb_1478 OCC(O)CC#N 4.77560 1.523950 1.230690 4.2798 54.15 -0.2769 0.0295 0.3064 915.5776 0.112155 -361.717032 -361.709042 -361.708097 -361.749480 27.676 -1327.190320 -1334.618772 -1342.323327 -1236.043383 1478 gdb_1479 CC(CO)CC=O 6.82924 1.197740 1.090190 3.2548 61.44 -0.2499 -0.0204 0.2295 1052.4737 0.145476 -346.862070 -346.853274 -346.852330 -346.895833 29.951 -1566.464522 -1576.053487 -1585.537658 -1456.394423 1479 gdb_1480 CC(CO)NC=O 4.80946 1.589990 1.395290 4.2236 58.51 -0.2446 0.0375 0.2821 888.8399 0.135832 -362.938898 -362.930544 -362.929600 -362.972383 28.787 -1466.070612 -1475.047756 -1483.938931 -1362.203440 1480 gdb_1481 CC(CO)OC=N 4.73370 1.554500 1.337100 3.3866 59.65 -0.2637 0.0184 0.2822 921.8074 0.135273 -362.909074 -362.900811 -362.899866 -362.942090 28.590 -1447.355784 -1456.390031 -1465.280578 -1343.194310 1481 gdb_1482 CC(CO)OC=O 4.64037 1.551310 1.325810 3.2115 55.07 -0.2795 0.0013 0.2808 906.6144 0.122964 -382.812383 -382.804246 -382.803302 -382.845631 27.628 -1398.952249 -1407.177010 -1415.475189 -1301.673922 1482 gdb_1483 CCC(C)CC=O 6.54277 1.188700 1.081590 2.8115 68.50 -0.2474 -0.0192 0.2282 1111.1501 0.169072 -310.940195 -310.931223 -310.930278 -310.974155 31.147 -1751.821895 -1763.078152 -1773.747687 -1628.760478 1483 gdb_1484 CCC(C)NC=O 3.11831 1.994080 1.424190 3.6266 65.37 -0.2483 0.0344 0.2828 915.0703 0.158888 -327.016183 -327.007455 -327.006511 -327.050161 30.371 -1650.900878 -1661.421066 -1671.498233 -1534.228130 1484 gdb_1485 CCC(C)OC=O 3.53439 1.784130 1.272930 4.0656 62.08 -0.2745 0.0105 0.2850 954.2536 0.145953 -346.890881 -346.882317 -346.881372 -346.924505 29.321 -1584.543684 -1594.278231 -1603.761774 -1474.386361 1485 gdb_1486 CCC(O)CC=O 6.65187 1.189220 1.084670 3.2998 61.58 -0.2432 -0.0202 0.2230 1082.4836 0.145479 -346.866543 -346.857832 -346.856888 -346.900174 29.997 -1569.271370 -1578.913673 -1588.397844 -1459.118440 1486 gdb_1487 COC(C)CC=O 4.39281 1.502900 1.197390 3.2661 61.83 -0.2412 -0.0176 0.2235 995.3581 0.144979 -346.857051 -346.848202 -346.847258 -346.891212 29.678 -1563.315054 -1572.870761 -1582.354932 -1453.494704 1487 gdb_1488 OCC(O)CC=O 7.52643 1.240390 1.133020 1.3133 54.37 -0.2570 -0.0282 0.2288 991.1089 0.122703 -382.790027 -382.781886 -382.780942 -382.823001 28.049 -1384.923658 -1393.145909 -1401.444088 -1287.473393 1488 gdb_1489 CCN=C(C#N)N 6.22083 1.480910 1.324270 5.0519 62.56 -0.2582 -0.0392 0.2190 906.5553 0.112923 -320.770299 -320.762347 -320.761402 -320.802525 27.740 -1336.416585 -1343.868882 -1351.573437 -1245.026174 1489 gdb_1490 CCN=C(C=O)N 6.73710 1.417500 1.299840 2.7291 62.54 -0.2441 -0.0600 0.1841 931.9014 0.124034 -341.853650 -341.845634 -341.844690 -341.886024 28.114 -1400.648406 -1408.949095 -1417.247274 -1302.717469 1490 gdb_1491 CCCC(=O)C#C 6.50743 1.298840 1.104680 2.6768 64.62 -0.2630 -0.0549 0.2082 1042.7723 0.122086 -308.505267 -308.497008 -308.496064 -308.538288 28.480 -1479.585901 -1487.735360 -1496.033539 -1382.677176 1491 gdb_1492 CCCC(=O)C#N 6.53172 1.299330 1.105750 3.6593 59.35 -0.2959 -0.0845 0.2113 1020.6226 0.111499 -324.605875 -324.597918 -324.596974 -324.638709 26.677 -1394.114155 -1401.563942 -1409.269125 -1303.465460 1492 gdb_1493 CCNC(=N)C#N 6.18346 1.419850 1.173110 3.3126 61.88 -0.2508 -0.0393 0.2115 971.1904 0.113279 -320.776082 -320.768059 -320.767115 -320.808925 27.173 -1340.045470 -1347.453213 -1355.158396 -1249.042232 1493 gdb_1494 CCNC(=O)C#C 6.26275 1.441020 1.276090 3.6583 62.42 -0.2566 -0.0238 0.2328 937.9822 0.111771 -324.573795 -324.565700 -324.564756 -324.607477 27.757 -1373.983666 -1381.346857 -1389.052040 -1283.867099 1494 gdb_1495 CCOC(=N)C#C 6.29547 1.487110 1.221260 0.8369 62.87 -0.2644 -0.0258 0.2386 949.7339 0.111582 -324.549529 -324.541710 -324.540766 -324.581766 27.313 -1358.756533 -1366.292916 -1373.998099 -1267.733215 1495 gdb_1496 CCOC(=N)C#N 6.35809 1.488650 1.224680 3.1179 57.62 -0.2952 -0.0528 0.2424 927.1720 0.101091 -340.650928 -340.643430 -340.642486 -340.683012 25.405 -1273.781147 -1280.629780 -1287.741967 -1189.039194 1496 gdb_1497 CCOC(=O)C#C 6.44742 1.490650 1.229310 1.9938 58.25 -0.2779 -0.0400 0.2379 932.2865 0.099253 -344.449852 -344.442081 -344.441137 -344.482427 26.359 -1308.479257 -1315.157208 -1322.269395 -1224.405601 1497 gdb_1498 CCOC(=O)C#N 6.43566 1.496180 1.232680 4.3984 53.09 -0.3155 -0.0683 0.2473 910.1515 0.088721 -360.549337 -360.541876 -360.540932 -360.581768 24.526 -1222.302818 -1228.286117 -1234.805308 -1144.516175 1498 gdb_1499 CNCC(=O)C#N 6.40989 1.463050 1.329550 2.7295 56.09 -0.2450 -0.0898 0.1552 885.6223 0.100534 -340.639366 -340.631592 -340.630648 -340.671819 25.903 -1266.525888 -1273.201328 -1280.313515 -1182.015485 1499 gdb_1500 COCC(=O)C#C 6.89654 1.390310 1.174130 3.7987 58.42 -0.2665 -0.0582 0.2083 960.4460 0.098147 -344.411060 -344.403057 -344.402112 -344.443828 26.650 -1284.136928 -1290.669296 -1297.780856 -1200.184381 1500 gdb_1501 COCC(=O)C#N 6.93597 1.390920 1.175710 4.0629 53.34 -0.2881 -0.0882 0.1998 938.5369 0.087438 -360.510716 -360.502986 -360.502042 -360.543333 24.938 -1198.067793 -1203.882292 -1210.401483 -1120.397867 1501 gdb_1502 C#CC(=O)CCO 6.77844 1.310110 1.112940 1.4015 57.27 -0.2671 -0.0585 0.2086 982.9256 0.098667 -344.424745 -344.416715 -344.415771 -344.457536 27.189 -1292.724388 -1299.239814 -1306.352001 -1208.786274 1502 gdb_1503 C(CO)C(=O)C#N 6.80956 1.310330 1.113940 3.6860 52.10 -0.2876 -0.0886 0.1989 961.0852 0.088020 -360.524672 -360.516949 -360.516005 -360.557263 25.389 -1206.825309 -1212.644200 -1219.163391 -1129.139067 1503 gdb_1504 CCCC(=O)C=O 5.05847 1.421260 1.132500 1.1132 58.44 -0.2506 -0.0939 0.1567 1011.9019 0.122047 -345.681183 -345.672963 -345.672018 -345.714683 27.451 -1453.298921 -1461.472226 -1469.769778 -1356.434750 1504 gdb_1505 CCNC(=N)C=O 7.86064 1.275490 1.115640 3.8249 61.31 -0.2373 -0.0671 0.1702 1025.2984 0.123944 -341.849730 -341.841583 -341.840639 -341.882735 27.725 -1398.188571 -1406.407056 -1414.705235 -1300.653592 1505 gdb_1506 CCNC(=O)C=O 4.75431 1.620590 1.298000 2.3220 56.34 -0.2508 -0.0755 0.1753 909.7756 0.112327 -361.755045 -361.747226 -361.746281 -361.788152 26.294 -1351.043820 -1358.579575 -1366.284131 -1260.310411 1506 gdb_1507 CCOC(=N)C=O 7.95399 1.343020 1.165710 2.5046 56.58 -0.2690 -0.0751 0.1939 977.2543 0.111841 -361.728608 -361.720898 -361.719954 -361.760927 26.086 -1334.454364 -1342.058518 -1349.763701 -1243.226478 1507 gdb_1508 CCOC(=O)C=O 4.91691 1.672890 1.267970 1.9397 52.13 -0.2649 -0.0840 0.1809 899.3761 0.099196 -381.624797 -381.616995 -381.616050 -381.658026 25.381 -1281.582966 -1288.240836 -1295.352396 -1197.663677 1508 gdb_1509 COCC(=O)C=O 5.32554 1.532890 1.208270 1.7598 52.47 -0.2548 -0.0984 0.1563 927.7355 0.098097 -381.586740 -381.578791 -381.577847 -381.619738 25.694 -1257.701856 -1264.267483 -1271.379670 -1173.637613 1509 gdb_1510 C(CO)C(=O)C=O 8.64796 1.183060 1.054170 3.2106 51.45 -0.2517 -0.0952 0.1565 1020.1521 0.098310 -381.593528 -381.585475 -381.584531 -381.626781 26.260 -1261.961387 -1268.461753 -1275.573940 -1178.057159 1510 gdb_1511 CCC(=O)CCO 8.29055 1.122230 1.012980 1.1385 60.94 -0.2446 -0.0093 0.2353 1142.8510 0.145580 -346.875201 -346.866200 -346.865256 -346.909917 30.129 -1574.704343 -1584.164668 -1593.648839 -1465.232260 1511 gdb_1512 CCC(=O)COC 8.41075 1.185160 1.067700 3.4827 62.09 -0.2436 -0.0086 0.2350 1119.7258 0.145021 -346.861026 -346.852067 -346.851122 -346.895676 29.599 -1565.809403 -1575.296084 -1584.779627 -1456.295904 1512 gdb_1513 CCCC(=O)CC 7.95712 1.114230 1.007460 2.4260 68.27 -0.2404 -0.0055 0.2349 1207.8040 0.168958 -310.955141 -310.945889 -310.944945 -310.990516 31.407 -1761.200645 -1772.281199 -1782.951362 -1639.027153 1513 gdb_1514 CCCC(=O)CO 8.13874 1.119340 1.011030 3.7620 61.46 -0.2419 -0.0070 0.2349 1151.7994 0.145356 -346.868453 -346.859501 -346.858557 -346.902910 30.121 -1570.469912 -1579.960985 -1589.445156 -1460.835304 1514 gdb_1515 CCCC(=O)NC 7.79138 1.163490 1.059190 3.3426 66.05 -0.2413 0.0381 0.2794 1147.6309 0.158899 -327.020807 -327.011740 -327.010796 -327.055427 30.574 -1653.802480 -1664.109942 -1674.187109 -1537.532592 1515 gdb_1516 CCCC(=O)OC 8.38043 1.190460 1.069880 1.5546 61.45 -0.2674 0.0194 0.2869 1115.7103 0.146457 -346.898838 -346.890086 -346.889142 -346.933065 29.202 -1589.536773 -1599.153348 -1608.637519 -1479.757838 1516 gdb_1517 CCC(=O)NCC 7.05860 1.256280 1.167700 3.3798 65.80 -0.2406 0.0374 0.2780 1080.9387 0.158975 -327.023478 -327.014529 -327.013585 -327.058293 30.558 -1655.478556 -1665.860065 -1675.937232 -1539.331033 1517 gdb_1518 CCNC(=O)CO 7.34261 1.244510 1.145790 4.4501 58.99 -0.2423 0.0292 0.2715 1043.4654 0.135031 -362.935648 -362.926750 -362.925806 -362.970785 29.469 -1464.031208 -1472.666987 -1481.558162 -1361.200680 1518 gdb_1519 CCNC(=O)NC 7.88922 1.247560 1.128040 3.5615 63.03 -0.2372 0.0669 0.3042 1078.3400 0.147875 -343.078368 -343.069385 -343.068441 -343.112828 30.187 -1541.318354 -1550.789347 -1560.273518 -1431.325439 1519 gdb_1520 CCNC(=O)OC 7.06321 1.361060 1.271890 2.2518 58.55 -0.2487 0.0639 0.3125 985.2980 0.135762 -362.960595 -362.951948 -362.951004 -362.994963 28.628 -1479.685675 -1488.478958 -1497.370133 -1376.372593 1520 gdb_1521 CCOC(=N)CC 7.45443 1.259440 1.106950 1.2804 65.95 -0.2566 0.0390 0.2956 1103.4198 0.158861 -326.998454 -326.989820 -326.988876 -327.031941 30.074 -1639.775771 -1650.354945 -1660.432112 -1522.794916 1521 gdb_1522 CCOC(=N)CO 7.86826 1.270110 1.116420 2.4553 58.89 -0.2574 0.0395 0.2970 1044.6029 0.135138 -362.918463 -362.909853 -362.908909 -362.952175 28.916 -1453.247466 -1462.063967 -1470.955142 -1349.522738 1522 gdb_1523 CCOC(=N)OC 7.95294 1.346900 1.177390 1.2128 59.05 -0.2554 0.0617 0.3171 1018.8532 0.135558 -362.923114 -362.914882 -362.913937 -362.955930 28.154 -1456.166010 -1465.219710 -1474.110257 -1351.879034 1523 gdb_1524 CCC(=O)OCC 7.89851 1.262490 1.118590 1.8144 61.68 -0.2650 0.0212 0.2862 1083.2880 0.146280 -346.904050 -346.895328 -346.894384 -346.938388 29.302 -1592.807350 -1602.442750 -1611.926921 -1483.098069 1524 gdb_1525 CCOC(=O)CN 7.97544 1.261360 1.117980 1.8885 57.93 -0.2448 0.0173 0.2621 1055.0356 0.135625 -362.946034 -362.937343 -362.936399 -362.980507 28.803 -1470.548516 -1479.314189 -1488.205364 -1367.301323 1525 gdb_1526 CCOC(=O)CO 8.05116 1.273110 1.122360 3.1154 54.75 -0.2673 0.0196 0.2869 1029.4536 0.122602 -382.817123 -382.808605 -382.807661 -382.850937 28.091 -1401.926642 -1409.912322 -1418.210501 -1305.003484 1526 gdb_1527 CCOC(=O)NC 8.11134 1.311080 1.153100 2.3745 58.97 -0.2478 0.0680 0.3158 1038.2987 0.135545 -362.962787 -362.954042 -362.953098 -362.996943 28.771 -1481.061175 -1489.792962 -1498.684137 -1377.615061 1527 gdb_1528 CNC(=O)CCO 8.25695 1.169330 1.057250 2.2747 58.61 -0.2445 0.0350 0.2795 1087.5512 0.135431 -362.941094 -362.932206 -362.931261 -362.975697 29.342 -1467.448622 -1476.090676 -1484.981223 -1364.283005 1528 gdb_1529 CNC(=O)COC 8.25170 1.238870 1.121580 4.1765 59.74 -0.2440 0.0287 0.2727 1063.5931 0.134805 -362.925466 -362.916581 -362.915636 -362.960229 28.848 -1457.641911 -1466.285848 -1475.176395 -1354.576695 1529 gdb_1530 CNCC(=O)OC 6.51858 1.425470 1.328800 1.5408 57.64 -0.2248 0.0147 0.2395 947.1382 0.135676 -362.933001 -362.924518 -362.923574 -362.966437 28.321 -1462.370191 -1471.266387 -1480.157562 -1358.472271 1530 gdb_1531 COC(=N)CCO 8.22610 1.191660 1.061480 1.3017 58.42 -0.2603 0.0340 0.2942 1074.6688 0.135571 -362.911941 -362.903488 -362.902544 -362.945269 28.714 -1449.154852 -1458.069872 -1466.961047 -1345.189161 1531 gdb_1532 COC(=O)CCO 8.76725 1.200060 1.076730 0.3600 54.18 -0.2683 0.0158 0.2841 1051.6852 0.123040 -382.818623 -382.810101 -382.809157 -382.852503 27.932 -1402.867906 -1410.851075 -1419.149254 -1305.986164 1532 gdb_1533 COCC(=N)OC 4.40598 1.749050 1.518220 2.1624 58.38 -0.2558 0.0201 0.2759 867.5163 0.135226 -362.897428 -362.889055 -362.888111 -362.931065 28.103 -1440.047814 -1449.013035 -1457.904210 -1336.276023 1533 gdb_1534 COCC(=O)CO 8.63777 1.190610 1.070730 4.7834 55.28 -0.2453 -0.0110 0.2343 1065.3302 0.121404 -382.773457 -382.764788 -382.763844 -382.807335 28.328 -1374.525834 -1382.416760 -1390.714939 -1277.642837 1534 gdb_1535 COCC(=O)OC 8.90844 1.270730 1.135920 2.6142 55.18 -0.2634 0.0163 0.2797 1030.2202 0.122535 -382.804255 -382.795769 -382.794825 -382.837895 27.427 -1393.851856 -1401.857616 -1410.155795 -1296.819512 1535 gdb_1536 C(CO)C(=O)CO 8.55667 1.126680 1.014300 2.4739 54.13 -0.2464 -0.0109 0.2355 1088.3156 0.121890 -382.788561 -382.779744 -382.778800 -382.824214 28.864 -1384.003730 -1391.801784 -1400.099963 -1288.234561 1536 gdb_1537 CC(CCO)C#C 5.22876 1.290600 1.086460 1.8599 66.44 -0.2590 0.0562 0.3151 1065.1416 0.145855 -309.681686 -309.672878 -309.671934 -309.714956 31.099 -1589.947791 -1599.529854 -1609.014025 -1479.824354 1537 gdb_1538 CC(CCO)C#N 5.28370 1.295560 1.092160 5.0868 61.31 -0.2800 0.0362 0.3163 1038.6339 0.135670 -325.790444 -325.781991 -325.781047 -325.823588 28.981 -1509.590244 -1518.505892 -1527.397067 -1405.765115 1538 gdb_1539 CCCC(C)C#C 5.08349 1.280410 1.080990 0.7621 73.74 -0.2569 0.0586 0.3155 1124.1845 0.169345 -273.762417 -273.753418 -273.752474 -273.795788 32.351 -1776.940453 -1788.180394 -1798.850557 -1653.765457 1539 gdb_1540 CCCC(C)C#N 5.13399 1.285180 1.086380 4.1508 68.55 -0.3125 0.0391 0.3516 1097.6249 0.159202 -289.871661 -289.863021 -289.862077 -289.904897 30.226 -1696.887875 -1707.463912 -1717.541079 -1580.005539 1540 gdb_1541 CCCC(N)C#N 5.47018 1.278440 1.097290 2.9389 65.32 -0.2685 0.0292 0.2977 1073.8323 0.148373 -305.915175 -305.906665 -305.905721 -305.948239 29.747 -1575.589130 -1585.357563 -1594.841734 -1464.976236 1541 gdb_1542 CCCC(O)C#C 5.60552 1.281110 1.102170 1.2753 66.67 -0.2642 0.0337 0.2979 1077.1921 0.145756 -309.685872 -309.677142 -309.676198 -309.718959 31.070 -1592.574544 -1602.205552 -1611.689723 -1482.336273 1542 gdb_1543 CCCC(O)C#N 5.63191 1.285630 1.105690 3.4606 61.63 -0.3012 0.0125 0.3136 1052.2991 0.135501 -325.792503 -325.784155 -325.783210 -325.825392 28.988 -1510.882285 -1519.863821 -1528.754369 -1406.897141 1543 gdb_1544 CCNC(C)C#N 5.08672 1.368450 1.141530 4.4484 65.64 -0.2412 0.0307 0.2719 1045.0942 0.147668 -305.906901 -305.898386 -305.897441 -305.939991 29.680 -1570.397121 -1580.162416 -1589.645959 -1459.800542 1544 gdb_1545 CCOC(C)C#C 4.96466 1.446040 1.191120 1.3130 67.42 -0.2520 0.0414 0.2934 1022.7847 0.144989 -309.678054 -309.669245 -309.668301 -309.711706 30.817 -1587.668679 -1597.250113 -1606.734284 -1477.784950 1545 gdb_1546 CCOC(C)C#N 4.97699 1.454580 1.199710 4.5961 62.32 -0.2769 0.0204 0.2972 997.2425 0.134689 -325.785038 -325.776569 -325.775625 -325.818481 28.799 -1506.197930 -1515.103538 -1523.994713 -1402.560426 1546 gdb_1547 CNCC(O)C#N 6.26668 1.346020 1.180190 5.6590 58.70 -0.2603 0.0201 0.2804 982.5598 0.125038 -341.829025 -341.821120 -341.820176 -341.861375 27.429 -1385.195997 -1393.566340 -1401.864519 -1287.250000 1547 gdb_1548 COCC(C)C#C 5.58899 1.369500 1.159530 1.0016 67.12 -0.2581 0.0563 0.3144 1030.1686 0.145567 -309.677142 -309.668398 -309.667454 -309.710239 30.547 -1587.096390 -1596.718613 -1606.202784 -1476.864394 1548 gdb_1549 COCC(C)C#N 5.65588 1.374480 1.165100 3.7970 62.02 -0.2737 0.0360 0.3096 1004.2344 0.135337 -325.785476 -325.777074 -325.776130 -325.818433 28.484 -1506.472779 -1515.420430 -1524.311605 -1402.530306 1549 gdb_1550 COCC(N)C#N 4.02389 1.717180 1.278150 3.3999 58.33 -0.2689 0.0263 0.2952 925.5466 0.124531 -341.825957 -341.817654 -341.816709 -341.858960 27.997 -1383.270799 -1391.391393 -1399.688945 -1285.734566 1550 gdb_1551 COCC(O)C#C 4.02162 1.687030 1.260320 1.8302 59.54 -0.2598 0.0296 0.2894 936.8375 0.121879 -345.596027 -345.587465 -345.586520 -345.629143 29.347 -1399.862765 -1407.821462 -1416.119013 -1302.757630 1551 gdb_1552 COCC(O)C#N 4.07281 1.715530 1.280680 3.9450 54.67 -0.2769 0.0082 0.2851 907.1759 0.111602 -361.702143 -361.693965 -361.693021 -361.735066 27.285 -1317.847339 -1325.157818 -1332.863001 -1226.998468 1552 gdb_1553 NC(CCO)C#N 5.63620 1.290630 1.102190 3.9247 58.01 -0.2675 0.0262 0.2937 1014.6456 0.124907 -341.834413 -341.826098 -341.825154 -341.867368 28.485 -1388.577016 -1396.690079 -1404.988258 -1291.010661 1553 gdb_1554 OCCC(O)C#C 5.77781 1.291520 1.107450 0.4306 59.31 -0.2652 0.0309 0.2962 1018.4298 0.122288 -345.605387 -345.596848 -345.595904 -345.638373 29.818 -1405.736249 -1413.709379 -1422.007558 -1308.549538 1554 gdb_1555 OCCC(O)C#N 5.80938 1.295990 1.111530 3.9866 54.36 -0.2801 0.0093 0.2894 993.5637 0.111993 -361.711483 -361.703327 -361.702383 -361.744271 27.734 -1323.708273 -1331.032558 -1338.737741 -1232.774688 1555 gdb_1556 CC(CCO)C=O 5.01499 1.243250 1.063550 3.4376 61.53 -0.2471 -0.0198 0.2273 1079.6708 0.145663 -346.859809 -346.850881 -346.849937 -346.894188 29.991 -1565.045724 -1574.551858 -1584.036029 -1455.362171 1556 gdb_1557 CCCC(C)C=O 4.79971 1.247020 1.061210 2.8143 68.84 -0.2444 -0.0176 0.2268 1136.6606 0.169183 -310.940345 -310.931255 -310.930311 -310.974739 31.221 -1751.916022 -1763.098232 -1773.768395 -1629.126943 1557 gdb_1558 CCCC(O)C=O 6.76923 1.206550 1.097970 2.2077 62.06 -0.2727 -0.0365 0.2362 1079.2887 0.146116 -346.870614 -346.862228 -346.861283 -346.903618 29.301 -1571.825959 -1581.672203 -1591.155746 -1461.279581 1558 gdb_1559 CCCN(C)C=O 6.07641 1.258760 1.127320 3.9066 66.31 -0.2392 0.0332 0.2724 1077.4188 0.159028 -327.009009 -327.000262 -326.999318 -327.042747 29.774 -1646.399128 -1656.907394 -1666.984561 -1529.575778 1559 gdb_1560 CCOC(C)C=O 6.14470 1.304610 1.133240 2.8558 61.87 -0.2532 -0.0264 0.2268 1048.3564 0.144791 -346.860539 -346.851712 -346.850768 -346.894502 29.742 -1565.503806 -1575.073318 -1584.557489 -1455.559209 1560 gdb_1561 CN(CCO)C=O 4.29846 1.686200 1.448580 3.3262 58.69 -0.2477 0.0221 0.2698 871.6170 0.135855 -362.930315 -362.922001 -362.921057 -362.963626 28.245 -1460.684702 -1469.686946 -1478.578121 -1356.708343 1561 gdb_1562 COCC(C)C=O 4.53294 1.509570 1.204710 1.6698 61.77 -0.2529 -0.0225 0.2304 993.6912 0.145430 -346.855971 -346.847250 -346.846306 -346.889520 29.323 -1562.637345 -1572.273373 -1581.757544 -1452.432959 1562 gdb_1563 COCC(O)C=O 5.38805 1.452480 1.219440 2.5129 54.72 -0.2645 -0.0370 0.2275 956.5572 0.122452 -382.782183 -382.774032 -382.773087 -382.815136 27.505 -1380.001478 -1388.217453 -1396.515004 -1282.538035 1563 gdb_1564 OCCC(O)C=O 7.05593 1.213370 1.099090 1.9251 54.77 -0.2700 -0.0386 0.2314 1020.0011 0.122637 -382.790431 -382.782236 -382.781291 -382.823290 28.066 -1385.177172 -1393.365537 -1401.663088 -1287.654743 1564 gdb_1565 CC(CO)CCO 6.24888 1.098340 0.989850 0.1428 64.09 -0.2612 0.0758 0.3370 1170.6891 0.169582 -348.046805 -348.037437 -348.036493 -348.080947 32.450 -1682.044777 -1693.051912 -1703.722076 -1558.841543 1565 gdb_1566 CCC(C)CCO 5.89918 1.091010 0.980940 1.3242 71.22 -0.2610 0.0805 0.3416 1234.4279 0.193096 -312.124451 -312.114890 -312.113946 -312.158831 33.666 -1867.101574 -1879.765333 -1891.621488 -1730.932748 1566 gdb_1567 CCC(C)COC 6.26736 1.160080 1.045030 0.9803 72.02 -0.2504 0.0863 0.3367 1196.1480 0.192734 -312.119596 -312.110095 -312.109151 -312.153779 33.142 -1864.055018 -1876.756427 -1888.612582 -1727.762573 1567 gdb_1568 CCC(O)CCO 6.80381 1.099620 1.003670 0.2392 64.19 -0.2584 0.0704 0.3288 1181.6462 0.169589 -348.053386 -348.044152 -348.043208 -348.087167 32.434 -1686.174414 -1697.265635 -1707.935798 -1562.744649 1568 gdb_1569 CCC(O)COC 4.71846 1.347930 1.113250 1.8129 64.79 -0.2568 0.0729 0.3297 1100.4745 0.169193 -348.045292 -348.036050 -348.035106 -348.079197 31.975 -1681.095356 -1692.181557 -1702.851721 -1557.743402 1569 gdb_1570 CCCC(C)CC 5.74284 1.085310 0.977610 0.0449 78.49 -0.2976 0.0854 0.3830 1297.8598 0.216515 -276.204532 -276.194768 -276.193824 -276.239054 34.924 -2053.686355 -2068.000463 -2081.042610 -1904.491698 1570 gdb_1571 CCCC(C)CO 6.06909 1.092870 0.986590 1.2822 71.32 -0.2624 0.0787 0.3411 1233.9153 0.192959 -312.126820 -312.117231 -312.116287 -312.161168 33.726 -1868.588143 -1881.234331 -1893.090487 -1732.399237 1571 gdb_1572 CCCC(C)OC 4.31202 1.363270 1.106390 1.0487 71.86 -0.2476 0.0865 0.3341 1146.0763 0.192496 -312.123120 -312.113577 -312.112633 -312.157458 33.356 -1866.266359 -1878.941414 -1890.797569 -1730.071178 1572 gdb_1573 CCCC(O)CC 6.59840 1.093870 1.000530 1.3566 71.48 -0.2611 0.0722 0.3334 1244.8852 0.192945 -312.133269 -312.123814 -312.122870 -312.167204 33.722 -1872.634948 -1885.365223 -1897.221378 -1736.186881 1573 gdb_1574 CCCC(O)CO 6.97654 1.101940 1.007520 2.3595 64.07 -0.2553 0.0619 0.3173 1181.3562 0.170232 -348.056615 -348.047732 -348.046788 -348.089986 31.768 -1688.200640 -1699.512118 -1710.182281 -1564.513596 1574 gdb_1575 CCOC(C)CC 3.43194 1.632120 1.195810 0.9463 71.94 -0.2462 0.0873 0.3335 1080.5854 0.192354 -312.128429 -312.118892 -312.117948 -312.162923 33.462 -1869.597805 -1882.276624 -1894.132779 -1733.500515 1575 gdb_1576 CCOC(C)CO 4.23846 1.506900 1.273000 2.2620 64.62 -0.2529 0.0811 0.3340 1013.1638 0.169573 -348.051118 -348.042060 -348.041116 -348.085140 31.666 -1684.751223 -1695.952887 -1706.623050 -1561.472688 1576 gdb_1577 COC(C)CCO 4.41106 1.358330 1.105290 1.8037 64.36 -0.2474 0.0804 0.3278 1090.3308 0.169201 -348.043466 -348.034159 -348.033214 -348.077616 32.093 -1679.949525 -1690.994938 -1701.664473 -1556.751310 1577 gdb_1578 COCC(C)CO 6.56616 1.169570 1.054540 2.2837 64.88 -0.2513 0.0760 0.3273 1134.6836 0.169225 -348.040439 -348.031116 -348.030172 -348.074454 31.910 -1678.050055 -1689.085428 -1699.755591 -1554.767127 1578 gdb_1579 COCC(C)OC 6.30058 1.241690 1.106310 0.1877 65.34 -0.2495 0.0890 0.3385 1112.8529 0.168729 -348.034975 -348.025608 -348.024664 -348.069350 31.597 -1674.621346 -1685.629109 -1696.299272 -1551.564321 1579 gdb_1580 COCC(O)CO 7.76358 1.188880 1.083520 3.1223 57.66 -0.2586 0.0725 0.3311 1076.9996 0.146641 -383.971058 -383.962399 -383.961455 -384.004288 29.996 -1498.179620 -1507.853926 -1517.338097 -1387.519035 1580 gdb_1581 OCCC(O)CO 7.20468 1.107150 1.011000 2.2295 56.91 -0.2576 0.0605 0.3181 1118.4464 0.146825 -383.976576 -383.967904 -383.966960 -384.009816 30.491 -1501.642215 -1511.308363 -1520.792534 -1390.987905 1581 gdb_1582 CC(=O)C(=O)C#C 4.80833 2.149010 1.498810 0.3006 54.54 -0.2548 -0.1036 0.1512 756.6609 0.074554 -343.242553 -343.234930 -343.233986 -343.274929 25.448 -1178.739888 -1183.733605 -1189.659800 -1107.912320 1582 gdb_1583 CC(=O)C(=O)C#N 4.84351 2.163400 1.509270 3.8243 49.26 -0.2845 -0.1344 0.1501 735.6062 0.063859 -359.339915 -359.332572 -359.331628 -359.372091 23.724 -1091.231248 -1095.511487 -1100.844686 -1026.655552 1583 gdb_1584 C#CC(=O)C(=N)N 4.86338 2.223430 1.527470 1.8806 56.32 -0.2530 -0.0811 0.1719 735.4016 0.077006 -339.416290 -339.409078 -339.408134 -339.447459 25.653 -1126.886310 -1132.137305 -1138.063500 -1054.941148 1584 gdb_1585 C(#N)C(=O)C(=N)N 4.90408 2.248280 1.542230 5.7198 51.27 -0.2751 -0.1097 0.1654 712.3080 0.066178 -355.515622 -355.508578 -355.507633 -355.546777 24.091 -1040.613862 -1045.081099 -1050.413670 -975.037289 1585 gdb_1586 C#CC(=O)C(=O)N 4.84199 2.243240 1.533010 0.8440 50.95 -0.2544 -0.0938 0.1606 719.4434 0.064803 -359.317823 -359.310674 -359.309730 -359.349183 24.719 -1077.368320 -1081.770295 -1087.103494 -1012.280576 1586 gdb_1587 CC(=O)C(=O)C=O 3.90224 2.307190 1.665270 2.0069 48.54 -0.2489 -0.1149 0.1340 724.9332 0.074142 -380.412093 -380.404359 -380.403414 -380.444969 24.694 -1148.451912 -1153.375347 -1159.300915 -1077.682074 1587 gdb_1588 C(=O)C(=O)C(=N)N 5.34424 1.995110 1.453850 4.7634 50.48 -0.2472 -0.1063 0.1409 757.7211 0.076826 -376.587519 -376.580145 -376.579201 -376.619737 24.815 -1097.658196 -1102.806907 -1108.733102 -1026.115267 1588 gdb_1589 C(=O)C(=O)C(=O)N 5.41748 1.981090 1.450620 3.4036 44.64 -0.2482 -0.1217 0.1265 744.7672 0.064746 -396.486691 -396.479503 -396.478559 -396.518789 23.759 -1046.658657 -1051.035532 -1056.368731 -981.777991 1589 gdb_1590 CC(=O)C(O)C#C 3.61348 2.328950 1.601090 2.9118 55.81 -0.2622 -0.0365 0.2257 762.1666 0.098122 -344.433140 -344.425204 -344.424260 -344.465792 27.568 -1297.992326 -1304.566738 -1311.678925 -1213.966989 1590 gdb_1591 CC(=O)C(O)C#N 3.64822 2.368840 1.607770 3.6266 51.03 -0.2951 -0.0576 0.2375 739.2555 0.087694 -360.538112 -360.530553 -360.529608 -360.570354 25.565 -1215.259030 -1221.180832 -1227.699396 -1137.353787 1591 gdb_1592 CC(C#C)C(C)=O 3.53406 2.299910 1.520190 2.1520 62.92 -0.2436 -0.0181 0.2255 812.1279 0.121273 -308.509454 -308.500986 -308.500042 -308.542719 29.461 -1482.213281 -1490.231591 -1498.529770 -1385.457668 1592 gdb_1593 CC(C#C)C(N)=O 4.02057 2.237800 1.518340 3.0247 59.59 -0.2440 0.0284 0.2724 783.1030 0.111508 -324.583096 -324.575038 -324.574094 -324.615648 28.782 -1379.820127 -1387.206536 -1394.911719 -1288.994475 1593 gdb_1594 CC(C#N)C(C)=O 3.58259 2.339850 1.520890 2.3072 58.06 -0.2691 -0.0369 0.2322 788.8930 0.110987 -324.616647 -324.608557 -324.607613 -324.649620 27.378 -1400.873682 -1408.240010 -1415.945193 -1310.312211 1594 gdb_1595 CC(C#N)C(N)=O 3.98767 2.301410 1.538830 0.7632 54.66 -0.2683 0.0090 0.2773 756.8913 0.101264 -340.690205 -340.682538 -340.681594 -340.722425 26.680 -1298.427818 -1305.170402 -1312.282589 -1213.771206 1595 gdb_1596 NC(=N)C(O)C#N 3.94373 2.077610 1.797940 3.8445 52.13 -0.2724 -0.0190 0.2534 721.9676 0.090046 -356.698773 -356.691376 -356.690432 -356.730362 26.030 -1155.200143 -1161.222975 -1167.742166 -1076.524947 1596 gdb_1597 NC(=O)C(O)C#C 3.98481 2.346240 1.577050 4.0183 52.23 -0.2601 0.0068 0.2669 735.0894 0.088374 -360.505528 -360.498134 -360.497190 -360.537030 26.775 -1194.812277 -1200.837618 -1207.356809 -1116.442677 1597 gdb_1598 NC(=O)C(O)C#N 3.95901 2.392070 1.603840 3.8481 47.50 -0.2923 -0.0144 0.2779 710.1910 0.077855 -376.610619 -376.603529 -376.602585 -376.642033 24.842 -1112.153653 -1117.480577 -1123.406772 -1040.106208 1598 gdb_1599 NC(C#C)C(N)=O 3.97842 2.316010 1.531330 3.4126 55.87 -0.2409 0.0186 0.2595 758.8159 0.100878 -340.624424 -340.616608 -340.615664 -340.656319 28.107 -1257.149648 -1263.798733 -1270.910920 -1172.289096 1599 gdb_1600 [NH3+]C(C#C)C([O-])=O 4.14320 2.242180 1.537870 4.9929 52.08 -0.2585 0.0077 0.2663 747.7608 0.089346 -360.503506 -360.496335 -360.495391 -360.534917 25.588 -1193.543453 -1199.708729 -1206.227920 -1115.116751 1600 gdb_1601 NC(C#N)C(N)=O 3.97309 2.369450 1.549660 2.2356 51.07 -0.2641 -0.0015 0.2626 733.7380 0.090402 -356.730212 -356.722687 -356.721743 -356.762044 26.165 -1174.928399 -1180.870909 -1187.390100 -1096.405688 1601 gdb_1602 CC(C)C(=O)C#C 4.25383 1.976310 1.501700 2.7723 63.92 -0.2606 -0.0560 0.2046 831.5516 0.121904 -308.505543 -308.497255 -308.496311 -308.538162 29.051 -1479.759093 -1487.890355 -1496.188534 -1382.598110 1602 gdb_1603 CC(C)C(=O)C#N 4.25463 2.007340 1.506050 3.6223 58.71 -0.2927 -0.0847 0.2080 808.9090 0.111296 -324.606491 -324.598498 -324.597553 -324.638932 27.267 -1394.500701 -1401.927897 -1409.632453 -1303.605394 1603 gdb_1604 CC(O)C(=O)C#C 4.39295 2.058210 1.512700 3.1403 57.48 -0.2721 -0.0730 0.1991 781.4962 0.098630 -344.433172 -344.425428 -344.424484 -344.465061 27.320 -1298.012407 -1304.707300 -1311.819487 -1213.508280 1604 gdb_1605 CC(O)C(=O)C#N 4.39025 2.081560 1.519700 1.6656 52.44 -0.2949 -0.1024 0.1925 759.8649 0.087782 -360.531172 -360.523616 -360.522672 -360.563033 25.743 -1210.904117 -1216.827802 -1223.346993 -1132.759794 1605 gdb_1606 CN(C)C(=N)C#N 4.35423 2.235900 1.510800 3.2371 62.31 -0.2403 -0.0406 0.1997 783.7709 0.113008 -320.767064 -320.759035 -320.758091 -320.799533 26.943 -1334.386593 -1341.790572 -1349.495755 -1243.148667 1606 gdb_1607 CN(C)C(=O)C#C 4.41507 2.204940 1.498270 3.6272 62.94 -0.2452 -0.0243 0.2210 793.6405 0.111252 -324.565412 -324.557264 -324.556320 -324.597719 27.873 -1368.723258 -1376.053191 -1383.758374 -1277.743866 1607 gdb_1608 CN(C)C(=O)C#N 4.39622 2.244600 1.514290 5.0952 57.54 -0.2706 -0.0495 0.2211 769.1661 0.100841 -340.668108 -340.660282 -340.659338 -340.700238 25.995 -1284.561751 -1291.204562 -1298.316749 -1199.848664 1608 gdb_1609 CC(C)C(=O)C=O 3.70769 2.111910 1.599570 1.1384 57.91 -0.2489 -0.0945 0.1544 804.4080 0.122012 -345.680996 -345.672767 -345.671823 -345.713823 28.006 -1453.181577 -1461.349234 -1469.647413 -1355.895092 1609 gdb_1610 CC(O)C(=O)C=O 3.86878 2.225820 1.582420 0.9633 51.49 -0.2681 -0.1102 0.1579 756.6399 0.098581 -381.606362 -381.598596 -381.597651 -381.638553 26.482 -1270.014838 -1276.695298 -1283.806858 -1185.444195 1610 gdb_1611 CN(C)C(=N)C=O 4.81982 1.949660 1.449090 3.5222 61.23 -0.2335 -0.0683 0.1652 826.9346 0.123837 -341.835805 -341.827772 -341.826828 -341.868118 27.441 -1389.450508 -1397.740529 -1406.038709 -1291.481293 1611 gdb_1612 CN(C)C(=O)C=O 3.92544 2.379940 1.509740 2.6207 56.89 -0.2511 -0.0741 0.1770 780.1238 0.111467 -361.740208 -361.732024 -361.731080 -361.773557 26.746 -1341.733469 -1349.040184 -1356.745367 -1251.151917 1612 gdb_1613 CC(C#N)N(C)C 3.94854 1.915680 1.647670 4.1669 64.73 -0.2273 0.0290 0.2563 833.0949 0.147068 -305.897998 -305.889567 -305.888623 -305.930279 29.885 -1564.810408 -1574.628414 -1584.112585 -1453.706175 1613 gdb_1614 CC(C)C(C)C#C 3.57995 2.036720 1.386850 0.6217 73.10 -0.2582 0.0567 0.3149 918.1293 0.168953 -273.762938 -273.754018 -273.753074 -273.795620 32.932 -1777.267385 -1788.556900 -1799.227063 -1653.660035 1614 gdb_1615 CC(C)C(C)C#N 3.57748 2.073440 1.401260 3.9675 67.88 -0.3121 0.0376 0.3497 892.0654 0.158750 -289.872470 -289.863888 -289.862944 -289.905050 30.839 -1697.395530 -1708.007962 -1718.085129 -1580.101547 1615 gdb_1616 CC(C)C(N)C#N 3.94656 1.831050 1.598060 2.8133 64.35 -0.2685 0.0274 0.2960 848.8007 0.148083 -305.915530 -305.907073 -305.906129 -305.947840 30.342 -1575.811896 -1585.613587 -1595.097758 -1464.725860 1616 gdb_1617 CC(C)C(O)C#C 4.03849 1.836980 1.593800 1.3225 65.73 -0.2636 0.0312 0.2948 851.9154 0.145386 -309.686862 -309.678138 -309.677194 -309.719333 31.694 -1593.195778 -1602.830551 -1612.314722 -1482.570961 1617 gdb_1618 CC(C)C(O)C#N 3.72572 2.092900 1.427550 3.3111 60.92 -0.2987 0.0118 0.3105 848.3348 0.135060 -325.793904 -325.785563 -325.784619 -325.826204 29.663 -1511.761425 -1520.747354 -1529.638529 -1407.406678 1618 gdb_1619 CC(N)C(N)C#N 3.66299 2.139660 1.435160 4.0257 60.87 -0.2381 0.0205 0.2587 839.9784 0.136902 -321.958301 -321.949936 -321.948992 -321.990593 30.065 -1454.046912 -1463.017153 -1471.908328 -1349.326955 1619 gdb_1620 CC(O)C(C)C#C 3.03357 2.269020 1.763610 1.2181 65.63 -0.2598 0.0452 0.3050 813.0934 0.145580 -309.692389 -309.683807 -309.682863 -309.724651 31.506 -1596.664020 -1606.387899 -1615.872071 -1485.908054 1620 gdb_1621 CC(O)C(C)C#N 3.05932 2.306220 1.778090 3.0848 60.54 -0.2839 0.0280 0.3119 790.0257 0.135329 -325.800680 -325.792432 -325.791488 -325.832828 29.453 -1516.013426 -1525.057713 -1533.948888 -1411.563298 1621 gdb_1622 CC(O)C(N)C#N 3.83134 2.099580 1.440500 3.9686 57.69 -0.2705 0.0278 0.2983 825.7495 0.124257 -341.839596 -341.831335 -341.830390 -341.871873 29.255 -1391.829395 -1399.976344 -1408.273896 -1293.837589 1622 gdb_1623 CC(O)C(O)C#C 3.87468 2.078720 1.435920 0.1804 59.02 -0.2530 0.0305 0.2834 831.6567 0.121518 -345.610574 -345.601986 -345.601042 -345.643073 30.699 -1408.991138 -1416.933520 -1425.231699 -1311.498830 1623 gdb_1624 CC(O)C(O)C#N 3.88670 2.109640 1.450310 3.9552 54.07 -0.2801 0.0095 0.2896 806.9968 0.111283 -361.716705 -361.708538 -361.707594 -361.748927 28.583 -1326.985125 -1334.302507 -1342.007690 -1235.696370 1624 gdb_1625 CC(C)C(C)C=O 3.51112 1.963770 1.366390 2.7421 68.05 -0.2444 -0.0176 0.2268 924.3641 0.168626 -310.940657 -310.931602 -310.930658 -310.974334 31.889 -1752.111805 -1763.315978 -1773.986141 -1628.872802 1625 gdb_1626 CC(C)C(O)C=O 4.17995 1.883000 1.394820 2.2998 61.24 -0.2706 -0.0384 0.2321 879.1915 0.145817 -346.869712 -346.861372 -346.860428 -346.902289 29.878 -1571.259946 -1581.135055 -1590.619226 -1460.445621 1626 gdb_1627 CC(C)N(C)C=O 4.36429 1.608860 1.595310 3.9248 65.66 -0.2388 0.0343 0.2731 890.2583 0.158641 -327.010026 -327.001322 -327.000378 -327.043349 30.429 -1647.037305 -1657.572554 -1667.649721 -1529.953538 1627 gdb_1628 CC(O)C(C)C=O 3.61348 1.994340 1.408030 3.0994 60.93 -0.2447 -0.0154 0.2293 877.0456 0.145215 -346.867382 -346.858616 -346.857672 -346.900579 30.661 -1569.797850 -1579.405640 -1588.889811 -1459.372581 1628 gdb_1629 CC(O)C(O)C=O 4.36243 1.907990 1.418250 2.3282 54.12 -0.2626 -0.0368 0.2258 832.8745 0.122273 -382.796989 -382.788932 -382.787988 -382.829130 28.668 -1389.292376 -1397.567337 -1405.865516 -1291.319396 1629 gdb_1630 CC(=O)C(O)C=O 3.97664 2.106560 1.612000 4.2076 52.33 -0.2586 -0.0534 0.2051 762.5851 0.097911 -381.610550 -381.602683 -381.601739 -381.643512 26.399 -1272.642845 -1279.259928 -1286.372115 -1188.556012 1630 gdb_1631 CC(C=O)C(C)=O 3.12636 2.467940 1.601190 1.7101 58.66 -0.2530 -0.0517 0.2013 792.2381 0.121356 -345.688916 -345.680523 -345.679579 -345.722027 28.277 -1458.151448 -1466.216194 -1474.514373 -1361.043176 1631 gdb_1632 CC(C=O)C(N)=O 3.41283 2.587180 1.568020 1.6866 54.83 -0.2536 -0.0463 0.2073 760.1412 0.111802 -361.763293 -361.755537 -361.754593 -361.795495 27.118 -1356.219514 -1363.794803 -1371.499986 -1264.918209 1632 gdb_1633 CC(=O)N(C)C=N 4.74639 2.058780 1.462220 2.0631 61.15 -0.2483 -0.0133 0.2350 814.9669 0.124416 -341.874216 -341.866219 -341.865275 -341.906845 27.389 -1413.553756 -1421.866368 -1430.164547 -1315.782834 1633 gdb_1634 CN(C=N)C(=O)N 4.88129 2.106020 1.487290 2.8892 57.44 -0.2439 0.0078 0.2517 782.3894 0.114323 -357.939331 -357.931785 -357.930841 -357.970874 26.843 -1305.809833 -1313.516272 -1321.221455 -1213.734810 1634 gdb_1635 CC(=N)N(C)C=O 4.48245 2.111640 1.461530 3.2383 61.51 -0.2535 -0.0175 0.2361 809.9073 0.125008 -341.871347 -341.863669 -341.862724 -341.903098 27.068 -1411.753433 -1420.266220 -1428.563772 -1313.431558 1635 gdb_1636 CC(=O)N(C)C=O 4.52570 2.111220 1.465980 1.7780 56.45 -0.2668 -0.0332 0.2336 793.0890 0.112126 -361.772743 -361.764960 -361.764015 -361.804833 26.496 -1362.149474 -1369.707820 -1377.412375 -1270.777889 1636 gdb_1637 CN(C=O)C(=N)N 4.67789 2.117500 1.499740 3.9929 57.60 -0.2462 -0.0082 0.2380 778.9852 0.114043 -357.927353 -357.919782 -357.918838 -357.959056 26.806 -1298.293531 -1305.984281 -1313.689464 -1206.318909 1637 gdb_1638 CN(C=O)C(=O)N 4.92384 2.104310 1.489900 4.7493 52.29 -0.2583 -0.0085 0.2498 763.4856 0.101719 -377.837977 -377.830535 -377.829591 -377.869484 26.026 -1254.480225 -1261.363371 -1268.475558 -1169.120176 1638 gdb_1639 NC(=O)C(O)C=O 4.44417 2.089390 1.633510 1.8522 47.74 -0.2551 -0.0474 0.2077 727.7918 0.088835 -397.692021 -397.684852 -397.683908 -397.723425 25.313 -1175.162460 -1181.328363 -1187.847554 -1096.475341 1639 gdb_1640 CC(=O)C(=NC)N 4.64127 1.999980 1.424070 1.9489 61.09 -0.2402 -0.0492 0.1910 841.3689 0.123055 -341.865856 -341.857456 -341.856512 -341.898618 29.068 -1408.307781 -1416.367507 -1424.665686 -1310.620317 1640 gdb_1641 CN=C(C(=O)N)N 4.95658 2.022750 1.450890 1.7515 56.91 -0.2363 -0.0194 0.2169 807.0653 0.113148 -357.942023 -357.933990 -357.933046 -357.974006 28.436 -1307.499088 -1314.899929 -1322.605112 -1215.700169 1641 gdb_1642 C[NH+]=C(N)C([O-])=O 4.97294 2.024860 1.452210 8.8749 52.78 -0.2307 -0.0335 0.1972 791.4402 0.101413 -377.816466 -377.808827 -377.807883 -377.849010 25.863 -1240.981879 -1247.741406 -1254.853593 -1156.272556 1642 gdb_1643 CC(=O)C(=O)CO 5.27825 1.804770 1.367420 2.0674 51.44 -0.2585 -0.0974 0.1612 832.1298 0.098264 -381.616883 -381.608880 -381.607936 -381.649846 26.714 -1276.616860 -1283.148601 -1290.260788 -1192.530654 1643 gdb_1644 CCC(=O)C(=O)C 5.10911 1.767740 1.345560 0.1453 57.93 -0.2389 -0.0809 0.1580 890.3706 0.121452 -345.695868 -345.687346 -345.686402 -345.729675 28.418 -1462.513891 -1470.497688 -1478.795867 -1365.842364 1644 gdb_1645 CCC(=O)C(=N)N 5.14214 1.832190 1.375190 1.8503 59.40 -0.2473 -0.0499 0.1974 865.4784 0.124026 -341.869909 -341.861822 -341.860877 -341.902543 28.553 -1410.851075 -1419.107211 -1427.404762 -1313.083290 1645 gdb_1646 CCC(=O)C(=O)N 5.21252 1.824940 1.374230 1.1650 54.38 -0.2399 -0.0611 0.1788 850.4674 0.111761 -361.772040 -361.764019 -361.763075 -361.804796 27.651 -1361.708335 -1369.117334 -1376.822517 -1270.754671 1646 gdb_1647 CC(=O)C(=N)NC 5.06989 1.884320 1.397590 0.6274 60.01 -0.2269 -0.0558 0.1711 857.6672 0.123611 -341.863083 -341.854591 -341.853647 -341.896885 28.573 -1406.567699 -1414.569693 -1422.867872 -1309.532844 1647 gdb_1648 CNC(=[NH2+])C([O-])=O 4.97341 2.025450 1.452550 8.8758 52.77 -0.2307 -0.0336 0.1971 791.2849 0.101417 -377.816463 -377.808824 -377.807880 -377.849019 25.860 -1240.979996 -1247.739523 -1254.851710 -1156.278204 1648 gdb_1649 CC(=O)C(=O)NC 5.11237 1.898150 1.408360 1.2761 55.88 -0.2399 -0.0604 0.1795 841.0664 0.111623 -361.768020 -361.759790 -361.758846 -361.801165 27.253 -1359.185749 -1366.463598 -1374.168781 -1268.476186 1649 gdb_1650 CNC(=O)C(=O)N 5.18576 1.972570 1.442010 0.2161 52.22 -0.2405 -0.0288 0.2117 800.6407 0.102097 -377.845502 -377.837829 -377.836885 -377.877565 26.323 -1259.202230 -1265.940422 -1273.052609 -1174.191076 1650 gdb_1651 CC(=O)C(=O)OC 5.31175 1.939220 1.446070 1.3223 51.50 -0.2525 -0.0704 0.1820 812.0644 0.098825 -381.634033 -381.625980 -381.625036 -381.667220 26.209 -1287.378639 -1293.879005 -1300.991192 -1203.432995 1651 gdb_1652 COC(=O)C(=N)N 5.36086 2.011000 1.479370 1.4007 52.91 -0.2465 -0.0348 0.2117 788.6957 0.101296 -377.805829 -377.798194 -377.797250 -377.837816 26.354 -1234.307065 -1241.069102 -1248.181289 -1149.248221 1652 gdb_1653 COC(=O)C(=O)N 5.44603 2.000590 1.476740 1.9931 47.89 -0.2510 -0.0451 0.2059 774.4123 0.089078 -397.709232 -397.701624 -397.700680 -397.741402 25.503 -1185.962517 -1191.852944 -1198.372135 -1107.756070 1653 gdb_1654 C(C(=O)C(=N)N)O 5.24329 1.867230 1.390020 2.3341 52.59 -0.2492 -0.0519 0.1973 813.3809 0.100397 -377.784360 -377.776505 -377.775560 -377.816500 27.371 -1220.835075 -1227.459060 -1234.570619 -1135.872239 1654 gdb_1655 C(C(=O)C(=O)N)O 5.31042 1.861310 1.390010 0.7074 47.74 -0.2429 -0.0637 0.1792 798.0130 0.088215 -397.686127 -397.678406 -397.677462 -397.718256 26.369 -1171.463922 -1177.283440 -1183.802631 -1093.231747 1655 gdb_1656 CC(C)C(=O)CO 4.74889 1.545010 1.470500 2.9280 60.84 -0.2628 -0.0244 0.2384 911.7875 0.145893 -346.878430 -346.869837 -346.868893 -346.912513 30.021 -1576.730569 -1586.446918 -1595.931090 -1466.861273 1656 gdb_1657 CC(O)C(=O)CO 4.84899 1.737110 1.364380 1.7310 53.94 -0.2754 -0.0401 0.2353 864.0085 0.122466 -382.804482 -382.796345 -382.795401 -382.837160 28.540 -1393.994301 -1402.219061 -1410.517240 -1296.358293 1657 gdb_1658 CCC(=O)C(C)C 4.59986 1.562330 1.412410 2.4591 67.70 -0.2378 -0.0066 0.2313 970.1419 0.168905 -310.954565 -310.945391 -310.944447 -310.988708 31.937 -1760.839200 -1771.968699 -1782.638862 -1637.892616 1658 gdb_1659 CCC(=O)C(C)O 4.70923 1.702200 1.347040 2.8996 60.84 -0.2611 -0.0237 0.2374 921.8894 0.145785 -346.883127 -346.874562 -346.873618 -346.916362 30.113 -1579.677979 -1589.411899 -1598.896070 -1469.276555 1659 gdb_1660 CCC(=O)N(C)C 4.71048 1.806990 1.349780 3.3917 66.18 -0.2336 0.0364 0.2700 929.0340 0.158348 -327.012568 -327.003498 -327.002554 -327.046659 30.697 -1648.632433 -1658.938013 -1669.015180 -1532.030593 1660 gdb_1661 CN(C)C(=O)CO 4.84878 1.853960 1.375900 4.4338 58.89 -0.2478 0.0219 0.2698 868.5575 0.135340 -362.937857 -362.929354 -362.928410 -362.971260 28.767 -1465.417375 -1474.301020 -1483.192195 -1361.498747 1661 gdb_1662 CC(C)C(=O)NC 4.70524 1.557280 1.528620 3.3594 65.47 -0.2400 0.0387 0.2787 927.9197 0.158634 -327.021680 -327.012595 -327.011651 -327.056105 31.157 -1654.350295 -1664.646463 -1674.723630 -1537.958043 1662 gdb_1663 CNC(=O)C(C)O 4.79153 1.773370 1.421290 4.1609 58.16 -0.2547 0.0223 0.2770 875.3358 0.135383 -362.950092 -362.941543 -362.940598 -362.983502 29.409 -1473.094948 -1481.949727 -1490.840275 -1369.180712 1663 gdb_1664 CNC(=O)N(C)C 4.74331 1.927400 1.413210 3.6703 62.80 -0.2259 0.0660 0.2918 880.8701 0.147439 -343.068226 -343.059148 -343.058203 -343.101984 30.213 -1534.954157 -1544.365537 -1553.849081 -1424.520731 1664 gdb_1665 CC(C)C(=O)OC 4.70650 1.785620 1.473660 1.6828 60.96 -0.2647 0.0176 0.2823 886.7100 0.146240 -346.899170 -346.890403 -346.889459 -346.932979 29.771 -1589.745106 -1599.352269 -1608.836440 -1479.703873 1665 gdb_1666 COC(=O)C(C)N 4.81876 1.791810 1.507490 2.0557 57.51 -0.2358 0.0132 0.2491 856.8310 0.135627 -362.941781 -362.933249 -362.932304 -362.974805 29.208 -1467.879720 -1476.745168 -1485.635715 -1363.723267 1666 gdb_1667 COC(=O)C(C)O 4.85359 1.867690 1.467390 2.7792 54.05 -0.2666 0.0029 0.2695 837.2155 0.122938 -382.825717 -382.817421 -382.816477 -382.858645 28.236 -1407.319454 -1415.444441 -1423.742620 -1309.840324 1667 gdb_1668 CN(C)C(=O)OC 4.84841 2.004850 1.457330 2.2499 59.15 -0.2359 0.0636 0.2995 847.0436 0.135030 -362.951503 -362.942526 -362.941582 -362.986677 28.805 -1473.980363 -1482.566569 -1491.457744 -1371.173053 1668 gdb_1669 CC(=O)C(O)CO 4.42613 1.831260 1.411250 2.2935 54.01 -0.2599 -0.0346 0.2253 844.6821 0.122808 -382.805933 -382.797832 -382.796887 -382.838635 28.305 -1394.904816 -1403.152167 -1411.449719 -1297.283869 1669 gdb_1670 CC(C[NH3+])C([O-])=O 4.30196 1.825830 1.350830 14.6499 63.56 -0.1706 -0.0323 0.1383 873.4033 0.135678 -362.876210 -362.867766 -362.866822 -362.909906 29.041 -1426.733328 -1435.653996 -1444.545171 -1322.998560 1670 gdb_1671 CC(CO)C(C)=O 4.40787 1.648400 1.418010 1.3506 60.59 -0.2410 -0.0106 0.2304 904.0776 0.145414 -346.874234 -346.865253 -346.864308 -346.908040 30.722 -1574.097541 -1583.570417 -1593.053961 -1464.054426 1671 gdb_1672 CC(CO)C(N)=O 4.44042 1.619620 1.518460 2.3876 57.15 -0.2424 0.0332 0.2756 864.1732 0.135126 -362.946498 -362.937565 -362.936621 -362.980710 30.391 -1470.839680 -1479.453496 -1488.344671 -1367.428707 1672 gdb_1673 CCC(C)C(C)=O 4.24490 1.587440 1.425740 2.5242 67.72 -0.2375 -0.0074 0.2300 960.7105 0.168830 -310.952127 -310.942916 -310.941972 -310.986289 31.979 -1759.309333 -1770.415615 -1781.085778 -1636.374672 1673 gdb_1674 CCC(C)C(N)=O 4.11559 1.640880 1.487030 3.3976 64.30 -0.2397 0.0377 0.2774 917.7567 0.158399 -327.024699 -327.015444 -327.014500 -327.059628 31.698 -1656.244745 -1666.434236 -1676.511403 -1540.168757 1674 gdb_1675 CCC([NH3+])C([O-])=O 4.43577 1.817090 1.357900 5.0820 56.64 -0.2497 0.0184 0.2681 880.8938 0.136810 -362.953848 -362.945957 -362.945013 -362.986140 28.225 -1475.451872 -1484.719552 -1493.610727 -1370.836081 1675 gdb_1676 CCC(O)C(C)=O 4.25707 1.808550 1.375540 2.8471 61.16 -0.2643 -0.0256 0.2387 903.5540 0.145654 -346.883119 -346.874529 -346.873585 -346.916229 30.144 -1579.672959 -1589.391191 -1598.875362 -1469.193097 1676 gdb_1677 CCC(O)C(N)=O 4.47106 1.805150 1.413210 3.9902 57.39 -0.2589 0.0193 0.2781 870.3957 0.135418 -362.955075 -362.946637 -362.945693 -362.987951 29.826 -1476.221825 -1485.146258 -1494.037433 -1371.972500 1677 gdb_1678 CCN(C)C(=O)C 3.73261 2.122770 1.525320 3.4689 65.39 -0.2314 0.0367 0.2681 865.2535 0.158517 -327.013853 -327.004948 -327.004004 -327.047524 30.639 -1649.438782 -1659.847901 -1669.925068 -1532.573388 1678 gdb_1679 CCN(C)C(=O)N 3.85102 2.161580 1.537330 3.5809 61.53 -0.2284 0.0631 0.2915 835.2580 0.148116 -343.076530 -343.067896 -343.066952 -343.109942 30.029 -1540.164992 -1549.854986 -1559.339157 -1429.514448 1679 gdb_1680 C[NH2+]C(C)C([O-])=O 4.12467 1.955300 1.422740 5.0747 57.06 -0.2460 0.0200 0.2661 855.5611 0.136425 -362.946041 -362.938092 -362.937147 -362.978421 28.021 -1470.552909 -1479.784194 -1488.674741 -1365.992339 1680 gdb_1681 COC(C)C(C)=O 4.03197 1.974650 1.421030 2.6932 61.24 -0.2414 -0.0121 0.2293 877.2099 0.144777 -346.867624 -346.858741 -346.857796 -346.901532 30.355 -1569.949707 -1579.484079 -1588.967622 -1459.970597 1681 gdb_1682 COC(C)C(N)=O 4.28424 1.964150 1.456600 3.3432 57.58 -0.2395 0.0350 0.2744 845.3709 0.134920 -362.942862 -362.934257 -362.933313 -362.976204 29.777 -1468.558058 -1477.377697 -1486.268872 -1364.601152 1682 gdb_1683 NC(=O)C(O)CO 4.64855 1.833160 1.451610 3.4994 50.25 -0.2560 0.0098 0.2657 810.3812 0.112764 -398.878264 -398.870448 -398.869503 -398.910363 27.846 -1291.688998 -1299.226009 -1306.930565 -1200.067037 1683 gdb_1684 [NH3+]C(CO)C([O-])=O 4.50558 1.821520 1.459950 4.4441 49.68 -0.2550 0.0168 0.2719 809.7984 0.113943 -398.876124 -398.868677 -398.867733 -398.907888 26.524 -1290.346129 -1298.114691 -1305.819874 -1198.513952 1684 gdb_1685 NC(C[NH3+])C([O-])=O 3.56010 2.310530 1.723250 4.6037 52.84 -0.2468 0.0186 0.2654 753.4158 0.126811 -379.000257 -378.992753 -378.991808 -379.032085 27.099 -1355.969765 -1364.591112 -1372.888663 -1257.440185 1685 gdb_1686 [NH3+]CC(O)C([O-])=O 3.75243 2.212170 1.749560 3.9333 49.10 -0.2534 0.0125 0.2659 738.2968 0.114401 -398.880824 -398.873593 -398.872648 -398.912502 25.922 -1293.295421 -1301.199525 -1308.904080 -1201.409279 1686 gdb_1687 CC(C)C(C)CO 3.87789 1.672800 1.258330 1.3709 70.78 -0.2616 0.0786 0.3403 1008.5876 0.192855 -312.124380 -312.114895 -312.113950 -312.158274 34.230 -1867.057021 -1879.768470 -1891.623998 -1730.583226 1687 gdb_1688 CC(C)C(O)CO 4.11772 1.702120 1.289460 2.4166 63.48 -0.2553 0.0631 0.3184 957.8159 0.169985 -348.056093 -348.047277 -348.046333 -348.088867 32.331 -1687.873081 -1699.226601 -1709.896764 -1563.811414 1688 gdb_1689 CC(O)C(C)CO 3.62415 1.731850 1.463280 2.0779 63.34 -0.2518 0.0657 0.3175 919.7378 0.169416 -348.052027 -348.042805 -348.041861 -348.085398 33.070 -1685.321629 -1696.420381 -1707.090544 -1561.634585 1689 gdb_1690 CC(O)C(O)CO 4.34993 1.724410 1.315560 1.4463 56.67 -0.2598 0.0616 0.3214 909.1521 0.146150 -383.982605 -383.973862 -383.972918 -384.015368 31.438 -1505.425466 -1515.047062 -1524.531233 -1394.471835 1690 gdb_1691 CCC(C)C(C)C 3.74455 1.644360 1.239260 0.0663 77.88 -0.2985 0.0837 0.3822 1068.0204 0.216155 -276.201993 -276.192206 -276.191262 -276.237012 35.513 -2052.093109 -2066.392785 -2079.434932 -1903.210324 1691 gdb_1692 CCC(C)C(C)O 4.18316 1.507350 1.394620 1.3990 70.52 -0.2591 0.0702 0.3293 1003.9967 0.192703 -312.130526 -312.121063 -312.120119 -312.164135 34.351 -1870.913691 -1883.638946 -1895.495101 -1734.261056 1692 gdb_1693 CCC(O)C(C)C 3.97106 1.672660 1.271490 1.4485 70.88 -0.2605 0.0732 0.3336 1017.3033 0.192575 -312.132386 -312.122925 -312.121981 -312.165952 34.372 -1872.080858 -1884.807368 -1896.663523 -1735.401240 1693 gdb_1694 CCC(O)C(C)O 4.59414 1.553910 1.461490 2.3042 63.83 -0.2568 0.0624 0.3192 943.7099 0.169663 -348.062001 -348.053042 -348.052098 -348.094808 32.662 -1691.580404 -1702.844190 -1713.514353 -1567.539445 1694 gdb_1695 COC(C)C(C)C 3.71059 1.854430 1.344470 0.9884 71.29 -0.2475 0.0839 0.3314 977.8871 0.192185 -312.122262 -312.112762 -312.111818 -312.156025 33.936 -1865.727957 -1878.429994 -1890.286149 -1729.171958 1695 gdb_1696 COC(C)C(C)O 3.85499 1.860510 1.357400 1.8458 64.16 -0.2497 0.0751 0.3248 932.3201 0.168591 -348.048744 -348.039480 -348.038536 -348.082288 32.797 -1683.261517 -1694.333913 -1705.004076 -1559.683032 1696 gdb_1697 CC1(CCC1)C#C 4.39611 2.084420 1.846810 0.7015 70.01 -0.2530 0.0529 0.3059 773.3296 0.147293 -272.544500 -272.537007 -272.536062 -272.575493 28.617 -1640.538194 -1650.946059 -1660.429602 -1529.241943 1697 gdb_1698 CC1(CCC1)C#N 4.37718 2.119460 1.872110 4.1171 64.59 -0.3031 0.0330 0.3361 748.5932 0.137225 -288.653529 -288.646408 -288.645464 -288.684349 26.425 -1560.350702 -1570.102819 -1578.993994 -1455.323265 1698 gdb_1699 CC1(CCN1)C#N 4.49069 2.173690 1.909000 4.7968 61.06 -0.2479 0.0224 0.2702 724.2185 0.125766 -304.691568 -304.684578 -304.683634 -304.722247 25.754 -1435.616345 -1444.561486 -1452.859665 -1336.877804 1699 gdb_1700 CC1(CCO1)C#C 4.12906 2.346130 1.954740 1.7358 62.67 -0.2515 0.0292 0.2807 719.5951 0.123209 -308.466631 -308.459272 -308.458327 -308.497950 26.942 -1455.341463 -1464.055681 -1472.353232 -1357.364718 1700 gdb_1701 CC1(CCO1)C#N 4.09888 2.402680 1.985790 4.2051 57.47 -0.2766 0.0086 0.2852 695.0499 0.112959 -324.573162 -324.566166 -324.565222 -324.604197 24.899 -1373.586453 -1381.639276 -1389.344459 -1281.808869 1701 gdb_1702 CC1(COC1)C#C 4.43880 2.154330 1.858900 1.4015 62.51 -0.2527 0.0414 0.2941 734.2967 0.123569 -308.462063 -308.454771 -308.453827 -308.493184 26.708 -1452.475002 -1461.231263 -1469.529442 -1354.374010 1702 gdb_1703 CC1(COC1)C#N 4.41885 2.192120 1.884530 2.9229 57.39 -0.2711 0.0198 0.2909 710.0499 0.113327 -324.569062 -324.562117 -324.561173 -324.600037 24.612 -1371.013666 -1379.098492 -1386.803675 -1279.198432 1703 gdb_1704 C1CC(C1)(C#N)N 3.81244 2.433190 1.961820 2.9040 61.14 -0.2664 0.0270 0.2934 710.5963 0.126261 -304.697680 -304.690635 -304.689690 -304.728521 25.984 -1439.451680 -1448.362308 -1456.659860 -1340.814796 1704 gdb_1705 C1C(CN1)(C#N)N 4.55384 2.165400 1.908200 1.8520 57.83 -0.2390 0.0243 0.2632 704.8508 0.115081 -320.732586 -320.725691 -320.724747 -320.763267 25.123 -1312.751338 -1320.866912 -1328.572095 -1220.391426 1705 gdb_1706 C1C(CO1)(C#N)N 4.48113 2.215340 1.909560 2.2355 54.18 -0.2692 0.0157 0.2849 688.6646 0.102327 -340.611734 -340.604850 -340.603906 -340.642831 24.183 -1249.186559 -1256.420483 -1263.532670 -1163.825255 1706 gdb_1707 C#CC1(CCC1)O 3.88642 2.409310 1.947770 1.1014 62.65 -0.2553 0.0316 0.2869 715.7321 0.123610 -308.470010 -308.462763 -308.461819 -308.500840 27.388 -1457.461816 -1466.246315 -1474.544494 -1359.178219 1707 gdb_1708 C1CC(C1)(C#N)O 3.89576 2.445040 1.977450 3.1446 57.49 -0.2897 0.0110 0.3007 692.3886 0.113337 -324.576650 -324.569773 -324.568829 -324.607306 25.296 -1375.775204 -1383.902701 -1391.607884 -1283.759795 1708 gdb_1709 C1C(CN1)(C#N)O 4.67676 2.169690 1.921420 2.4548 54.25 -0.2443 0.0099 0.2541 688.1963 0.101991 -340.610697 -340.603891 -340.602947 -340.641384 24.492 -1248.535832 -1255.818701 -1262.930888 -1162.917249 1709 gdb_1710 C#CC1(COC1)O 4.36687 2.272670 1.914230 2.3075 55.53 -0.2539 0.0194 0.2733 690.8396 0.099614 -344.385369 -344.378213 -344.377269 -344.416638 25.613 -1268.015594 -1275.079463 -1282.191650 -1183.122411 1710 gdb_1711 C1C(CO1)(C#N)O 4.41776 2.285800 1.936910 2.2852 50.59 -0.2744 -0.0029 0.2716 668.6074 0.089259 -360.489720 -360.482931 -360.481987 -360.520873 23.553 -1184.892614 -1191.297599 -1197.816790 -1106.304015 1711 gdb_1712 CC1(CCC1)C=O 4.81693 1.960890 1.808620 2.7295 64.58 -0.2457 -0.0210 0.2247 773.1958 0.147292 -309.723988 -309.716488 -309.715543 -309.755559 27.325 -1616.492677 -1626.895521 -1636.379065 -1505.303102 1712 gdb_1713 CC1(CCO1)C=O 3.76522 2.496750 2.023870 2.0204 57.24 -0.2418 -0.0290 0.2128 700.5223 0.123226 -345.647032 -345.639692 -345.638747 -345.678765 25.802 -1431.868861 -1440.594374 -1448.891926 -1333.895881 1713 gdb_1714 CC1(COC1)C=O 3.62069 2.521380 1.961690 3.0523 57.32 -0.2551 -0.0306 0.2245 706.9559 0.123450 -345.640098 -345.632751 -345.631807 -345.672014 25.478 -1427.517714 -1436.238834 -1444.537013 -1329.659568 1714 gdb_1715 C1CC(C1)(C=O)O 4.70790 2.134990 1.915520 2.3577 57.78 -0.2656 -0.0352 0.2304 716.0438 0.124213 -345.655534 -345.648676 -345.647731 -345.686216 25.586 -1437.203943 -1446.231915 -1454.529466 -1338.571451 1715 gdb_1716 C1C(CO1)(C=O)O 5.01651 2.133510 1.911060 0.5876 50.59 -0.2607 -0.0478 0.2129 681.1821 0.100506 -381.570969 -381.564358 -381.563413 -381.601610 23.676 -1247.805412 -1255.210645 -1262.322205 -1162.262130 1716 gdb_1717 CC1(CCC1)CO 3.87176 2.111580 1.843660 1.3245 67.08 -0.2629 0.0738 0.3367 798.4342 0.171027 -310.908453 -310.900480 -310.899536 -310.940089 29.890 -1731.903505 -1743.786643 -1754.456806 -1607.383756 1717 gdb_1718 CC1(CO)CCO1 4.00358 2.254170 1.965290 2.4479 59.71 -0.2465 0.0719 0.3184 740.6517 0.147768 -346.838702 -346.831177 -346.830233 -346.870205 27.710 -1551.800892 -1562.187421 -1571.671592 -1440.312623 1718 gdb_1719 CC1(COC1)CO 4.10840 2.099160 1.842980 2.2135 59.84 -0.2427 0.0664 0.3092 762.7887 0.147392 -346.827397 -346.819595 -346.818651 -346.859253 27.993 -1544.706902 -1554.919611 -1564.403782 -1433.440144 1719 gdb_1720 CCC1(CCC1)C 4.21522 1.875200 1.758350 0.0510 73.95 -0.2789 0.0793 0.3582 866.4448 0.194489 -274.985822 -274.977630 -274.976685 -275.017740 31.128 -1916.786481 -1930.309928 -1942.165455 -1779.328752 1720 gdb_1721 CCC1(C)CCO1 4.05463 2.097870 1.877750 1.5660 66.91 -0.2393 0.0785 0.3178 803.5901 0.170700 -310.914024 -310.906011 -310.905067 -310.946115 29.479 -1735.399357 -1747.257395 -1757.927558 -1611.165126 1721 gdb_1722 CCC1(COC1)C 4.07415 1.991970 1.774620 1.9318 66.66 -0.2420 0.0714 0.3135 822.1934 0.170864 -310.904927 -310.896872 -310.895928 -310.937529 29.208 -1729.690908 -1741.522590 -1752.192753 -1605.777333 1722 gdb_1723 CCC1(CCC1)O 4.04523 2.045160 1.819280 1.3946 66.88 -0.2513 0.0706 0.3219 812.1580 0.170915 -310.915445 -310.907544 -310.906600 -310.946988 30.006 -1736.291048 -1748.219366 -1758.889529 -1611.712941 1723 gdb_1724 CCC1(COC1)O 4.31028 2.035320 1.827700 0.7382 59.79 -0.2514 0.0603 0.3117 775.4810 0.147041 -346.833689 -346.825959 -346.825015 -346.865395 28.160 -1548.655189 -1558.913079 -1568.397250 -1437.294304 1724 gdb_1725 CC1(CCC1)OC 4.36195 2.033430 1.887970 1.0526 67.28 -0.2420 0.0837 0.3257 798.1851 0.170559 -310.904813 -310.896912 -310.895968 -310.936373 29.589 -1729.619372 -1741.547691 -1752.217854 -1605.051933 1725 gdb_1726 CC1(COC1)OC 4.44585 2.080020 1.892300 2.1778 60.05 -0.2459 0.0699 0.3158 760.4365 0.146840 -346.821466 -346.813724 -346.812780 -346.853274 27.731 -1540.985146 -1551.235506 -1560.719677 -1429.688268 1726 gdb_1727 C1CC(C1)(CO)O 4.27013 2.093550 1.880160 2.2653 59.99 -0.2482 0.0626 0.3108 756.2771 0.147982 -346.839895 -346.832442 -346.831497 -346.870982 28.276 -1552.549510 -1562.981219 -1572.464763 -1440.800197 1727 gdb_1728 C1C(CO1)(CO)O 4.56831 2.070520 1.874110 3.1841 52.85 -0.2457 0.0523 0.2980 722.7479 0.124179 -382.756764 -382.749474 -382.748529 -382.788041 26.438 -1364.050826 -1372.807087 -1381.104638 -1265.535678 1728 gdb_1729 CC#CC1(CC1)C 5.44239 1.434660 1.267230 0.0587 74.05 -0.2250 0.0633 0.2883 1008.4572 0.146569 -272.554670 -272.546237 -272.545293 -272.588649 29.648 -1646.919961 -1656.737967 -1666.222138 -1537.497451 1729 gdb_1730 CC#CC1(C)CN1 5.59294 1.448510 1.274620 1.7996 70.58 -0.2265 0.0456 0.2721 984.3284 0.135335 -288.596392 -288.588092 -288.587148 -288.630252 28.736 -1524.496720 -1533.509004 -1542.400179 -1421.376911 1730 gdb_1731 CC#CC1(C)CO1 5.79521 1.444550 1.272480 1.9962 66.57 -0.2449 0.0353 0.2802 971.6051 0.122355 -308.476903 -308.468712 -308.467768 -308.510351 28.038 -1461.787236 -1469.979366 -1478.277545 -1365.146457 1731 gdb_1732 CC#CC1(CC1)O 5.87259 1.427100 1.277180 1.6153 66.92 -0.2283 0.0429 0.2712 969.1506 0.122870 -308.476587 -308.468509 -308.467565 -308.509777 28.414 -1461.588943 -1469.851981 -1478.150160 -1364.786267 1732 gdb_1733 CC1(CC1)CC#C 4.95298 1.753720 1.601230 0.5832 69.43 -0.2594 0.0529 0.3123 841.5430 0.146566 -272.542270 -272.534451 -272.533507 -272.573883 29.432 -1639.138849 -1649.342146 -1658.826317 -1528.231654 1733 gdb_1734 CC1(CC#C)CN1 5.18147 1.770740 1.610700 1.8187 66.00 -0.2432 0.0542 0.2975 819.9171 0.135360 -288.584029 -288.576360 -288.575416 -288.615560 28.503 -1516.738826 -1526.147069 -1535.038244 -1412.157549 1734 gdb_1735 CC1(CC#C)CO1 5.25213 1.795790 1.625900 1.9521 62.32 -0.2586 0.0478 0.3065 800.8411 0.122385 -308.467120 -308.459489 -308.458545 -308.498736 27.851 -1455.648315 -1464.191850 -1472.490029 -1357.857940 1735 gdb_1736 CC1(CC1)CC#N 4.97599 1.775140 1.615420 3.9064 64.46 -0.2908 0.0328 0.3236 815.6810 0.136379 -288.651313 -288.643868 -288.642924 -288.682772 27.298 -1558.960142 -1568.508946 -1577.400121 -1454.333684 1736 gdb_1737 CC1(CC#N)CN1 5.19789 1.797720 1.629290 4.5745 61.05 -0.2608 0.0338 0.2946 792.8581 0.125138 -304.692914 -304.685613 -304.684669 -304.724301 26.384 -1436.460972 -1445.210958 -1453.509137 -1338.166708 1737 gdb_1738 CC1(CC#N)CO1 5.28946 1.818510 1.639390 4.7065 57.42 -0.2836 0.0265 0.3100 775.2959 0.112148 -324.574822 -324.567565 -324.566621 -324.606274 25.744 -1374.628118 -1382.517161 -1390.222344 -1283.112205 1738 gdb_1739 C#CCC1(CC1)O 5.42957 1.779320 1.654350 1.0868 62.44 -0.2514 0.0428 0.2942 792.8597 0.122983 -308.467880 -308.460426 -308.459482 -308.499135 28.096 -1456.125222 -1464.779826 -1473.078005 -1358.108316 1739 gdb_1740 C1CC1(CC#N)O 5.41407 1.795840 1.666370 3.0985 57.47 -0.2750 0.0239 0.2989 769.5140 0.112668 -324.575851 -324.568737 -324.567792 -324.606985 26.059 -1375.273825 -1383.252602 -1390.957157 -1283.558364 1740 gdb_1741 CC1(CC1)NC=O 4.49659 2.013220 1.869850 3.4740 61.37 -0.2461 0.0299 0.2760 756.9702 0.136133 -325.792606 -325.785067 -325.784123 -325.824229 27.494 -1510.946918 -1520.436109 -1529.327284 -1406.167348 1741 gdb_1742 CC1(CC1)OC=O 5.20377 1.785900 1.571950 4.0642 58.10 -0.2713 0.0056 0.2769 809.4866 0.123211 -345.665479 -345.658133 -345.657189 -345.696809 26.494 -1443.444520 -1452.166268 -1460.464447 -1345.218654 1742 gdb_1743 CC1(CC1)CC=O 5.19910 1.625010 1.468430 2.7070 64.67 -0.2448 -0.0204 0.2244 873.8066 0.146410 -309.719920 -309.712065 -309.711121 -309.752243 28.279 -1613.939970 -1624.120049 -1633.604220 -1503.222282 1743 gdb_1744 CC1(CC=O)CN1 5.30189 1.665120 1.498970 3.1736 61.23 -0.2388 -0.0200 0.2188 844.8776 0.135252 -325.762375 -325.754666 -325.753721 -325.794690 27.334 -1491.976694 -1501.359208 -1510.249756 -1387.631359 1744 gdb_1745 CC1(CC=O)CO1 5.38124 1.686680 1.511190 2.8268 57.56 -0.2509 -0.0266 0.2243 825.5781 0.122278 -345.645239 -345.637564 -345.636619 -345.677638 26.706 -1430.743738 -1439.259035 -1447.556586 -1333.188679 1745 gdb_1746 C1CC1(CC=O)O 5.05280 1.687100 1.513320 1.7151 57.58 -0.2469 -0.0260 0.2209 828.0421 0.122494 -345.642870 -345.635217 -345.634273 -345.675205 27.249 -1429.257169 -1437.786271 -1446.084450 -1331.661949 1746 gdb_1747 CC1(CC1)CCO 4.93380 1.468600 1.323850 1.3838 67.46 -0.2608 0.0804 0.3413 973.1974 0.170594 -310.904960 -310.896582 -310.895638 -310.937505 30.722 -1729.711616 -1741.340613 -1752.010776 -1605.762273 1747 gdb_1748 CC1(CCO)CO1 5.15211 1.501260 1.343700 1.6712 60.11 -0.2600 0.0772 0.3372 928.7740 0.146606 -346.831590 -346.823432 -346.822488 -346.864163 29.114 -1547.338048 -1557.327363 -1566.811534 -1436.521213 1748 gdb_1749 CCCC1(CC1)C 4.82327 1.453510 1.311270 0.1314 74.72 -0.2614 0.0857 0.3470 1032.1865 0.193984 -274.985024 -274.976430 -274.975485 -275.017739 31.994 -1916.285729 -1929.556917 -1941.412445 -1779.328125 1749 gdb_1750 CCCC1(C)CO1 5.03099 1.496120 1.342400 1.7103 67.57 -0.2586 0.0878 0.3464 983.3492 0.169850 -310.911571 -310.903132 -310.902188 -310.944459 30.425 -1733.860078 -1745.450796 -1756.120960 -1610.125971 1750 gdb_1751 CCCC1(CC1)O 5.22653 1.450270 1.328950 1.4016 67.63 -0.2519 0.0746 0.3264 990.4803 0.170209 -310.910278 -310.901941 -310.900997 -310.942750 30.904 -1733.048709 -1744.703433 -1755.373596 -1609.053558 1751 gdb_1752 CCOC1(CC1)C 4.85814 1.655670 1.462620 1.0092 68.20 -0.2437 0.0901 0.3337 930.0795 0.169674 -310.904974 -310.896623 -310.895679 -310.937475 30.641 -1729.720401 -1741.366340 -1752.036503 -1605.743448 1752 gdb_1753 CC1(CC1)COC 5.05097 1.588100 1.423180 0.9300 68.53 -0.2509 0.0847 0.3357 942.7317 0.170126 -310.899323 -310.890945 -310.890001 -310.931903 30.222 -1726.174348 -1737.803344 -1748.473507 -1602.246968 1753 gdb_1754 COCC1(C)CN1 5.07931 1.709060 1.448450 2.4831 64.79 -0.2347 0.0813 0.3160 901.8656 0.159133 -326.942959 -326.934751 -326.933807 -326.975337 29.251 -1604.952159 -1615.798652 -1625.875819 -1487.275396 1754 gdb_1755 COCC1(C)CO1 5.37458 1.614390 1.433600 2.4027 61.35 -0.2572 0.0825 0.3397 903.0089 0.146021 -346.823548 -346.815393 -346.814449 -346.856022 28.623 -1542.291620 -1552.282818 -1561.766990 -1431.412662 1755 gdb_1756 COCC1(CC1)O 5.59681 1.589840 1.452740 1.9112 61.47 -0.2438 0.0800 0.3238 897.6015 0.146714 -346.825174 -346.817207 -346.816262 -346.857314 28.867 -1543.311950 -1553.421120 -1562.904663 -1432.223404 1756 gdb_1757 C1CC1(CCO)O 5.32120 1.466810 1.344130 1.9397 60.18 -0.2369 0.0655 0.3023 931.4726 0.146208 -346.828689 -346.820226 -346.819282 -346.861748 30.050 -1545.517644 -1555.315569 -1564.799741 -1435.005779 1757 gdb_1758 CC1(CC1O)C#C 4.66897 1.930200 1.722350 1.7059 63.89 -0.2399 0.0503 0.2902 774.6689 0.122406 -308.467760 -308.459917 -308.458973 -308.499060 29.110 -1456.049921 -1464.460424 -1472.758603 -1358.061253 1758 gdb_1759 CC1(CC1O)C#N 4.65386 1.963090 1.745620 4.5999 58.55 -0.2796 0.0312 0.3108 748.8023 0.112273 -324.575989 -324.568524 -324.567579 -324.607120 26.893 -1375.360421 -1383.118942 -1390.823498 -1283.643078 1759 gdb_1760 CC1CC1(C)C#C 4.44246 1.887500 1.688410 0.9133 71.26 -0.2360 0.0581 0.2941 826.8948 0.146097 -272.545439 -272.537319 -272.536374 -272.577031 30.311 -1641.127425 -1651.141841 -1660.625385 -1530.207052 1760 gdb_1761 CC1CC1(C)C#N 4.43403 1.917360 1.708470 4.3340 65.73 -0.2781 0.0388 0.3170 801.1248 0.135987 -288.654408 -288.646651 -288.645707 -288.685864 28.097 -1560.902282 -1570.255304 -1579.146479 -1456.273941 1761 gdb_1762 CC1CC1(N)C#N 4.55885 1.935950 1.742160 5.2004 62.02 -0.2505 0.0305 0.2810 775.4731 0.124694 -304.694187 -304.686466 -304.685521 -304.725627 27.938 -1437.259791 -1445.746223 -1454.043775 -1338.998784 1762 gdb_1763 CC1CC1(O)C#C 4.87968 1.891580 1.730550 1.0721 64.37 -0.2389 0.0363 0.2753 783.4888 0.122415 -308.468407 -308.460624 -308.459680 -308.499657 29.013 -1456.455919 -1464.904073 -1473.202252 -1358.435876 1763 gdb_1764 CC1CC1(O)C#N 4.85136 1.920520 1.752230 3.7435 58.97 -0.2782 0.0159 0.2942 758.3224 0.112242 -324.575190 -324.567803 -324.566859 -324.606239 26.819 -1374.859041 -1382.666508 -1390.371691 -1283.090243 1764 gdb_1765 CC1NC1(C)C#C 4.64423 1.915840 1.680880 1.0467 67.99 -0.2358 0.0395 0.2753 808.0286 0.134707 -288.589678 -288.581659 -288.580715 -288.621281 29.478 -1520.283625 -1529.472239 -1538.363414 -1415.747528 1765 gdb_1766 CC1NC1(C)C#N 4.62081 1.947320 1.702550 3.1688 62.62 -0.2677 0.0181 0.2858 782.5005 0.124466 -304.696646 -304.688992 -304.688048 -304.728080 27.334 -1438.802836 -1447.331311 -1455.629490 -1340.538064 1766 gdb_1767 CC1OC1(C)C#C 4.86096 1.918120 1.673810 1.8302 63.98 -0.2580 0.0289 0.2868 795.1727 0.121711 -308.471397 -308.463453 -308.462508 -308.503000 28.791 -1458.332171 -1466.679296 -1474.976847 -1360.533638 1767 gdb_1768 CC1OC1(C)C#N 4.84192 1.947780 1.693180 4.2276 58.71 -0.2948 0.0070 0.3017 770.2323 0.111369 -324.577047 -324.569430 -324.568485 -324.608531 26.743 -1376.024326 -1383.687465 -1391.392021 -1284.528493 1768 gdb_1769 CN1CC1(C)C#C 4.61558 1.964600 1.756290 1.5588 68.07 -0.2296 0.0459 0.2755 790.4313 0.134060 -288.574763 -288.566790 -288.565846 -288.606247 29.369 -1510.924328 -1520.141808 -1529.032983 -1406.313557 1769 gdb_1770 CN1CC1(C)C#N 4.59326 1.996530 1.778740 4.8527 62.57 -0.2531 0.0254 0.2784 765.3034 0.123825 -304.682331 -304.674697 -304.673753 -304.713680 27.271 -1429.820045 -1438.361070 -1446.659249 -1331.501934 1770 gdb_1771 NC1(CC1O)C#N 4.91277 1.957600 1.773090 3.1327 55.37 -0.2570 0.0164 0.2734 723.9167 0.102074 -340.622886 -340.615968 -340.615024 -340.653424 25.678 -1256.184539 -1263.397128 -1270.509315 -1170.472457 1771 gdb_1772 NC1CC1(N)C#N 4.84862 1.954780 1.756020 5.4701 58.74 -0.2386 0.0318 0.2705 745.4497 0.114517 -320.740782 -320.733558 -320.732614 -320.771532 26.919 -1317.894402 -1325.803525 -1333.508708 -1225.577788 1772 gdb_1773 NC1CC1(O)C#N 4.95085 1.933600 1.761970 3.3204 56.15 -0.2420 0.0117 0.2537 732.5348 0.101490 -340.618148 -340.610936 -340.609992 -340.648992 26.318 -1253.211402 -1260.239502 -1267.351689 -1167.691338 1773 gdb_1774 OC1CC1(O)C#C 5.09165 1.935390 1.766470 2.3038 56.83 -0.2422 0.0231 0.2653 731.6978 0.098941 -344.390227 -344.382893 -344.381949 -344.420997 27.548 -1271.064033 -1278.016205 -1285.128392 -1185.857723 1774 gdb_1775 OC1CC1(O)C#N 5.07172 1.962910 1.787530 3.5753 51.68 -0.2695 0.0013 0.2708 707.2662 0.088676 -360.495618 -360.488659 -360.487714 -360.526204 25.401 -1188.593662 -1194.891970 -1201.410534 -1109.649265 1775 gdb_1776 CC1(CC1O)C=O 4.86152 1.865710 1.691570 3.9352 58.71 -0.2487 -0.0178 0.2309 772.5011 0.122670 -345.649886 -345.642135 -345.641191 -345.681490 27.719 -1433.659772 -1442.127379 -1450.425558 -1335.605843 1776 gdb_1777 CC1CC1(C)C=O 3.87991 2.133360 1.728400 2.7741 65.58 -0.2468 -0.0195 0.2272 798.3756 0.146188 -309.728493 -309.720367 -309.719423 -309.760551 28.993 -1619.319605 -1629.329629 -1638.813800 -1508.435627 1777 gdb_1778 CC1CC1(O)C=O 4.17102 2.122220 1.771430 2.5444 58.64 -0.2468 -0.0257 0.2211 755.3922 0.122553 -345.652670 -345.644984 -345.644040 -345.684093 27.727 -1435.406757 -1443.915152 -1452.213331 -1337.239249 1778 gdb_1779 CC1NC1(C)C=O 4.10365 2.157170 1.720540 2.2596 62.47 -0.2557 -0.0328 0.2229 779.3233 0.135142 -325.773278 -325.765395 -325.764451 -325.805058 27.971 -1498.818424 -1508.091752 -1516.982927 -1394.137373 1779 gdb_1780 CC1OC1(C)C=O 5.02384 1.846450 1.665350 2.6666 58.73 -0.2538 -0.0340 0.2198 791.4555 0.121864 -345.653983 -345.646061 -345.645117 -345.686105 27.548 -1436.230677 -1444.590979 -1452.889158 -1338.501797 1780 gdb_1781 CN1CC1(C)C=O 4.88176 1.895790 1.716670 3.0762 62.43 -0.2379 -0.0213 0.2166 788.3769 0.134378 -325.759393 -325.751509 -325.750564 -325.791157 28.081 -1490.105462 -1499.378162 -1508.268710 -1385.414370 1781 gdb_1782 OC1CC1(O)C=O 4.53140 2.152520 1.816550 3.2191 51.37 -0.2487 -0.0274 0.2212 701.5161 0.099080 -381.574917 -381.567674 -381.566730 -381.605867 26.226 -1250.282817 -1257.291465 -1264.403652 -1164.933435 1782 gdb_1783 CC1(CO)CC1O 4.95676 1.728550 1.560120 1.1297 60.40 -0.2527 0.0677 0.3205 835.1956 0.146501 -346.830523 -346.822237 -346.821293 -346.862654 30.218 -1546.668495 -1556.577490 -1566.061661 -1435.574302 1783 gdb_1784 CC1CC1(C)CO 4.84348 1.701690 1.545510 1.3572 67.94 -0.2588 0.0756 0.3343 885.5736 0.170089 -310.907666 -310.899076 -310.898131 -310.939975 31.458 -1731.409655 -1742.905620 -1753.575156 -1607.312220 1784 gdb_1785 CC1CC1(O)CO 5.18756 1.718860 1.584960 0.8857 60.51 -0.2518 0.0620 0.3137 841.9375 0.146556 -346.835129 -346.826814 -346.825870 -346.867377 30.114 -1549.558802 -1559.449599 -1568.933770 -1438.538027 1785 gdb_1786 CC1NC1(C)CO 4.95259 1.725550 1.543190 1.7477 64.29 -0.2418 0.0631 0.3050 867.5917 0.158678 -326.952797 -326.944295 -326.943351 -326.985399 30.662 -1611.125592 -1621.787598 -1631.864765 -1493.589392 1786 gdb_1787 CC1OC1(C)CO 5.11709 1.778410 1.583670 2.0298 60.44 -0.2559 0.0833 0.3393 838.6633 0.146244 -346.840727 -346.832489 -346.831545 -346.872904 29.687 -1553.071597 -1563.010712 -1572.494883 -1442.006269 1787 gdb_1788 CCC1(C)CC1C 3.57463 1.937820 1.602980 0.1214 74.82 -0.2552 0.0874 0.3426 912.3929 0.193436 -274.985796 -274.976984 -274.976040 -275.018407 32.779 -1916.770166 -1929.904557 -1941.760712 -1779.747301 1788 gdb_1789 CCC1(C)CC1O 3.56238 2.037150 1.659110 1.2653 67.57 -0.2502 0.0829 0.3331 854.3306 0.169908 -310.909223 -310.900761 -310.899817 -310.941389 31.495 -1732.386687 -1743.962973 -1754.633136 -1608.199518 1789 gdb_1790 CCC1(C)CN1C 3.19180 2.369910 1.751290 1.1668 71.43 -0.2181 0.0820 0.3001 840.2420 0.181796 -291.018995 -291.010463 -291.009519 -291.051110 31.765 -1788.998666 -1801.419579 -1812.682738 -1658.041930 1790 gdb_1791 CCC1(C)OC1C 3.66715 2.055140 1.647510 1.7245 67.69 -0.2541 0.0902 0.3443 864.8125 0.169253 -310.917344 -310.908691 -310.907746 -310.950074 31.318 -1737.482687 -1748.939119 -1759.608655 -1613.649434 1791 gdb_1792 CCC1(O)CC1C 3.85855 1.926750 1.627370 1.2685 67.67 -0.2483 0.0747 0.3231 870.9935 0.169702 -310.912077 -310.903541 -310.902597 -310.944365 31.661 -1734.177597 -1745.707448 -1756.377611 -1610.066985 1792 gdb_1793 CCC1(O)CC1O 3.84315 2.020410 1.680880 2.0074 60.51 -0.2437 0.0723 0.3161 814.1813 0.146075 -346.834502 -346.826296 -346.825352 -346.866448 30.432 -1549.165354 -1559.124549 -1568.608720 -1437.955071 1793 gdb_1794 CN1CC1(C)CO 3.70763 2.014630 1.918600 1.9572 64.20 -0.2295 0.0816 0.3110 796.9409 0.158741 -326.944158 -326.935934 -326.934990 -326.976232 30.119 -1605.704542 -1616.540995 -1626.618162 -1487.837017 1794 gdb_1795 COC1(C)CC1C 3.56216 2.203070 1.769030 1.0119 68.09 -0.2429 0.0883 0.3312 829.7377 0.169330 -310.902849 -310.894284 -310.893340 -310.935097 31.251 -1728.386944 -1739.898597 -1750.568760 -1604.251231 1795 gdb_1796 COC1(C)CC1O 3.52257 2.344120 1.836430 2.5203 60.53 -0.2341 0.0820 0.3161 772.0454 0.146017 -346.825502 -346.817381 -346.816437 -346.857289 29.776 -1543.517773 -1553.530306 -1563.014477 -1432.207716 1796 gdb_1797 OCC1(O)CC1O 4.13941 2.026910 1.713280 1.5296 53.63 -0.2381 0.0649 0.3030 762.3898 0.123072 -382.756724 -382.748887 -382.747943 -382.788277 28.819 -1364.025726 -1372.438739 -1380.736918 -1265.683770 1797 gdb_1798 CC(=O)C1(CC1)C 3.76910 2.522040 1.749850 2.7069 64.73 -0.2401 -0.0082 0.2319 768.2572 0.146603 -309.736328 -309.728474 -309.727530 -309.768317 28.834 -1624.236138 -1634.416844 -1643.901015 -1513.308862 1798 gdb_1799 CC(=O)C1(C)CN1 3.81908 2.551210 1.792930 2.6335 61.35 -0.2509 -0.0217 0.2291 743.6651 0.135478 -325.779372 -325.771683 -325.770738 -325.810984 27.856 -1502.642464 -1512.037529 -1520.928076 -1397.855991 1799 gdb_1800 CC(=O)C1(C)CO1 3.77074 2.612560 1.809330 1.7933 57.34 -0.2466 -0.0235 0.2232 726.1598 0.122083 -345.658421 -345.650583 -345.649638 -345.690561 27.503 -1439.015561 -1447.428575 -1455.726126 -1341.297977 1800 gdb_1801 CC(=O)C1(CC1)O 3.94033 2.548400 1.791230 2.3978 57.90 -0.2381 -0.0129 0.2252 725.8809 0.122687 -345.660927 -345.653313 -345.652368 -345.692550 27.792 -1440.588099 -1449.141674 -1457.439226 -1342.546093 1801 gdb_1802 CC1(CC1)C(=O)N 3.85514 2.603290 1.789250 3.4827 61.08 -0.2424 0.0348 0.2772 734.9678 0.136146 -325.808092 -325.800230 -325.799286 -325.840103 28.607 -1520.664523 -1529.951028 -1538.842203 -1416.128426 1802 gdb_1803 CC1(CN1)C(N)=O 3.87991 2.613900 1.852180 2.9512 57.27 -0.2364 0.0292 0.2655 710.1610 0.125383 -341.851447 -341.844091 -341.843147 -341.882603 27.263 -1399.266004 -1407.980849 -1416.279028 -1300.570761 1803 gdb_1804 CC1(CO1)C(N)=O 3.92809 2.641020 1.873760 2.1430 53.51 -0.2463 0.0175 0.2638 692.5005 0.112408 -361.733052 -361.725720 -361.724776 -361.764215 26.699 -1337.243014 -1345.084367 -1352.789550 -1245.289728 1804 gdb_1805 C1CC1(C(=O)N)O 4.01941 2.637190 1.836150 2.8545 54.03 -0.2395 0.0291 0.2686 691.9702 0.113142 -361.734611 -361.727506 -361.726562 -361.765369 26.859 -1338.221301 -1346.205098 -1353.910281 -1246.013873 1805 gdb_1806 [NH3+]C1(CC1)C([O-])=O 3.94011 2.680910 1.841550 5.3705 53.21 -0.2485 0.0216 0.2701 689.4300 0.114014 -361.736259 -361.729402 -361.728458 -361.767103 25.510 -1339.255436 -1347.394855 -1355.100038 -1247.101974 1806 gdb_1807 CC(C)C1(CC1)C 3.49278 1.981580 1.917750 0.0759 73.94 -0.2626 0.0817 0.3443 852.0802 0.193696 -274.985107 -274.976554 -274.975610 -275.017195 32.603 -1916.337812 -1929.634728 -1941.490883 -1778.986760 1807 gdb_1808 CC(C)C1(C)CO1 3.48107 2.384180 1.821940 1.7246 66.69 -0.2584 0.0849 0.3432 801.5285 0.169765 -310.910140 -310.901848 -310.900904 -310.942327 30.885 -1732.962112 -1744.645075 -1755.315238 -1608.788121 1808 gdb_1809 CC(C)C1(CC1)O 3.69975 2.056930 1.943460 1.2668 66.98 -0.2355 0.0665 0.3020 806.1359 0.169130 -310.909285 -310.900583 -310.899639 -310.941881 31.978 -1732.425592 -1743.851276 -1754.521439 -1608.508252 1809 gdb_1810 CC(O)C1(C)CC1 3.64586 2.016360 1.972280 1.3608 67.20 -0.2606 0.0735 0.3341 804.9382 0.170023 -310.911163 -310.902805 -310.901861 -310.943092 31.455 -1733.604054 -1745.245601 -1755.915764 -1609.268166 1810 gdb_1811 CC(O)C1(C)CN1 3.55391 2.499740 1.805760 2.6786 63.57 -0.2329 0.0638 0.2967 772.3621 0.159009 -326.954728 -326.946554 -326.945610 -326.986558 30.426 -1612.337312 -1623.205141 -1633.282308 -1494.316675 1811 gdb_1812 CC(O)C1(C)CO1 3.59461 2.565850 1.816710 1.7585 59.70 -0.2613 0.0854 0.3467 752.9237 0.146503 -346.840597 -346.832753 -346.831808 -346.872125 29.333 -1552.990021 -1563.176375 -1572.659918 -1441.517440 1812 gdb_1813 CC(O)C1(O)CC1 3.84077 2.087030 1.975160 2.2253 59.92 -0.2543 0.0608 0.3150 761.9289 0.146589 -346.838572 -346.830649 -346.829705 -346.870101 30.003 -1551.719315 -1561.856096 -1571.340267 -1440.247362 1813 gdb_1814 CC(C)(C)C1CC1 3.69457 1.986430 1.876570 0.0705 73.84 -0.2713 0.0812 0.3525 847.1208 0.193309 -274.982053 -274.973480 -274.972535 -275.014341 32.783 -1914.421400 -1927.705765 -1939.561293 -1777.195849 1814 gdb_1815 CC(C)(C)C1CO1 3.82247 2.044890 1.941710 1.6774 66.77 -0.2615 0.0811 0.3426 799.3187 0.169606 -310.906738 -310.898496 -310.897552 -310.938503 30.942 -1730.827327 -1742.541665 -1753.211828 -1606.388527 1815 gdb_1816 CC(C)(C1CC1)O 3.86324 1.999150 1.911050 1.4185 66.74 -0.2565 0.0793 0.3358 805.2837 0.169757 -310.911529 -310.903206 -310.902262 -310.943554 31.651 -1733.833722 -1745.497232 -1756.167395 -1609.558075 1816 gdb_1817 CC(C)(O)C1CN1 3.97959 2.124210 1.966920 2.7471 63.41 -0.2350 0.0595 0.2944 768.9943 0.158694 -326.955365 -326.947177 -326.946232 -326.987038 30.629 -1612.737036 -1623.596079 -1633.672618 -1494.617879 1817 gdb_1818 CC(C)(O)C1CO1 4.05904 2.156030 1.989020 1.5465 59.77 -0.2620 0.0839 0.3459 748.4251 0.146283 -346.839595 -346.831766 -346.830822 -346.870906 29.424 -1552.361257 -1562.557023 -1572.041194 -1440.752506 1818 gdb_1819 N=C1NC(=O)C=C1 6.83462 2.336170 1.741050 1.0330 56.76 -0.2673 -0.0808 0.1865 652.7378 0.080633 -339.490841 -339.485274 -339.484329 -339.520160 20.745 -1173.667733 -1179.950981 -1185.876548 -1100.561680 1819 gdb_1820 N=C1OC(=O)C=C1 6.79694 2.455610 1.803900 2.3239 52.72 -0.2894 -0.0955 0.1939 625.2566 0.068242 -359.368793 -359.363540 -359.362596 -359.397857 19.278 -1109.352453 -1114.944186 -1120.277385 -1042.823949 1820 gdb_1821 C1C(=O)C=CC1=O 6.70388 2.192740 1.669360 1.6419 54.38 -0.2518 -0.0964 0.1555 671.7409 0.078672 -343.305175 -343.299460 -343.298516 -343.334936 20.722 -1218.035757 -1224.226761 -1230.152956 -1145.567253 1821 gdb_1822 C1=CC(=O)NC1=O 6.83336 2.356530 1.752250 1.4624 50.36 -0.2714 -0.0965 0.1749 633.9726 0.068352 -359.388326 -359.382918 -359.381974 -359.417566 19.810 -1121.609587 -1127.104055 -1132.437254 -1055.191524 1822 gdb_1823 N=C1CC(=O)CO1 6.47269 2.165290 1.656010 1.3644 51.90 -0.2640 -0.0446 0.2194 691.9104 0.090172 -360.547370 -360.541252 -360.540308 -360.578038 21.790 -1221.068508 -1227.894551 -1234.413742 -1142.175567 1823 gdb_1824 N=C1CCC(=O)N1 5.85945 2.240950 1.653930 0.6383 56.66 -0.2573 -0.0057 0.2516 706.2650 0.103992 -340.699868 -340.693683 -340.692739 -340.730933 22.338 -1304.491437 -1312.163990 -1319.276177 -1219.110052 1824 gdb_1825 N=C1CCC(=O)O1 5.82532 2.355610 1.717550 2.4934 51.92 -0.2786 -0.0143 0.2644 676.8746 0.091258 -360.574432 -360.568475 -360.567531 -360.604905 21.257 -1238.050157 -1244.977228 -1251.496419 -1159.034851 1825 gdb_1826 N=C1CNC(=O)N1 6.49521 2.266870 1.699740 1.1199 52.81 -0.2524 0.0051 0.2575 676.3686 0.092687 -356.758284 -356.752146 -356.751201 -356.788406 22.247 -1192.543831 -1199.356697 -1205.875260 -1112.948080 1826 gdb_1827 N=C1CNC(=O)O1 6.45324 2.378480 1.757140 3.1921 48.63 -0.2778 -0.0052 0.2726 649.3632 0.080072 -376.634518 -376.628525 -376.627581 -376.665034 20.887 -1127.150491 -1133.165792 -1139.091987 -1054.539542 1827 gdb_1828 N=C1COC(=N)N1 6.64396 2.285980 1.719290 0.4437 54.82 -0.2499 0.0033 0.2533 675.5751 0.092521 -356.728392 -356.722478 -356.721534 -356.758258 21.743 -1173.786332 -1180.739760 -1187.258951 -1094.029939 1828 gdb_1829 N=C1COC(=O)N1 6.72840 2.294250 1.729600 2.2858 49.18 -0.2757 -0.0088 0.2669 656.4780 0.080572 -376.633716 -376.628022 -376.627078 -376.663421 20.546 -1126.647229 -1132.850155 -1138.776350 -1053.527370 1829 gdb_1830 N=C1COC(=O)O1 6.67626 2.407240 1.789370 2.4678 45.00 -0.3014 -0.0204 0.2810 629.7706 0.067972 -396.507540 -396.502087 -396.501143 -396.537093 19.209 -1059.741592 -1065.207195 -1070.540394 -993.263916 1830 gdb_1831 N=C1NC(=O)CO1 6.67684 2.303840 1.731630 1.4121 49.76 -0.2671 -0.0122 0.2549 655.7217 0.080471 -376.631067 -376.625417 -376.624473 -376.660653 20.584 -1124.984958 -1131.215494 -1137.141689 -1051.790425 1831 gdb_1832 N=C1NCC(=O)N1 6.45297 2.270660 1.701220 0.8473 53.30 -0.2398 -0.0025 0.2373 676.2596 0.092663 -356.752251 -356.746255 -356.745311 -356.782049 22.224 -1188.758070 -1195.660041 -1202.179232 -1108.959005 1832 gdb_1833 C1CC(=O)CC1=O 5.76933 2.108700 1.602650 1.5763 53.67 -0.2427 -0.0443 0.1984 721.4989 0.100767 -344.506029 -344.499521 -344.498577 -344.538796 23.054 -1343.730830 -1351.201325 -1358.313512 -1259.777656 1833 gdb_1834 C1CC(=O)NC1=O 5.90514 2.256920 1.666300 1.8411 51.44 -0.2595 -0.0191 0.2404 686.2081 0.091851 -360.602876 -360.596931 -360.595987 -360.633206 21.343 -1255.899023 -1262.833625 -1269.352816 -1176.793983 1834 gdb_1835 C1C(=O)CNC1=O 6.37633 2.135220 1.632040 2.3925 50.90 -0.2490 -0.0394 0.2096 694.6093 0.090607 -360.575745 -360.569559 -360.568615 -360.606346 22.122 -1238.874076 -1245.657448 -1252.176639 -1159.939091 1835 gdb_1836 C1C(=O)NC(=O)N1 6.54357 2.282090 1.710800 2.3661 47.87 -0.2660 -0.0096 0.2565 656.8511 0.080444 -376.661483 -376.655485 -376.654541 -376.691657 21.211 -1144.071271 -1150.083435 -1156.009630 -1071.245714 1836 gdb_1837 CC1=CC(=N)OC1 6.58579 2.061840 1.601530 3.8779 63.45 -0.2395 -0.0235 0.2160 755.4821 0.114302 -324.609784 -324.603316 -324.602372 -324.640045 23.689 -1396.567088 -1404.951235 -1412.656418 -1304.303812 1837 gdb_1838 CC1=CC(=O)CC1 5.79053 2.025400 1.543160 4.1110 65.26 -0.2311 -0.0364 0.1947 786.6695 0.125301 -308.569875 -308.563072 -308.562127 -308.600747 24.748 -1520.128002 -1529.191115 -1537.488666 -1421.870761 1838 gdb_1839 CC1=CC(=O)NC1 6.45943 2.036570 1.578720 4.6322 60.80 -0.2383 -0.0204 0.2178 758.1085 0.114051 -324.634377 -324.627477 -324.626532 -324.665631 24.429 -1411.999416 -1420.112480 -1427.817036 -1320.359257 1839 gdb_1840 CC1=CC(=O)OC1 6.66772 2.065920 1.608800 5.3163 57.16 -0.2647 -0.0380 0.2268 736.1728 0.102151 -344.512144 -344.505822 -344.504878 -344.542367 22.714 -1347.568047 -1355.155259 -1362.267446 -1262.018490 1840 gdb_1841 NC1=CC(=N)OC1 6.75586 2.116110 1.629730 5.2991 60.68 -0.2142 -0.0008 0.2134 719.0217 0.103717 -340.662316 -340.656110 -340.655166 -340.692071 23.596 -1280.927219 -1288.586594 -1295.698781 -1194.723798 1841 gdb_1842 C1CC(=O)C=C1N 5.95949 2.079390 1.572080 5.9497 63.01 -0.2157 -0.0080 0.2078 748.7227 0.114878 -324.628594 -324.622000 -324.621055 -324.659010 24.681 -1408.370532 -1416.675614 -1424.380169 -1316.204520 1842 gdb_1843 C1C(=CC(=O)N1)N 6.59864 2.096140 1.611170 5.8308 58.17 -0.2205 -0.0004 0.2201 720.0313 0.103848 -340.687222 -340.680857 -340.679913 -340.717088 24.108 -1296.555958 -1304.115559 -1311.227746 -1210.422190 1843 gdb_1844 C1C(=CC(=O)O1)N 6.82130 2.127960 1.639920 6.8715 54.55 -0.2355 -0.0125 0.2229 698.5840 0.091567 -360.567154 -360.561074 -360.560130 -360.596845 22.700 -1233.483146 -1240.333034 -1246.852225 -1153.977128 1844 gdb_1845 CC1=CCC(=O)C1 6.04704 1.983900 1.536070 2.8314 63.36 -0.2387 -0.0142 0.2245 788.4717 0.124501 -308.560759 -308.553965 -308.553021 -308.591588 25.065 -1514.407630 -1523.476390 -1531.774569 -1416.123406 1845 gdb_1846 CC1=CCC(=O)N1 6.10021 2.125470 1.607600 3.6461 60.00 -0.2108 0.0052 0.2160 747.8167 0.113810 -324.634527 -324.627867 -324.626923 -324.664897 24.669 -1412.093543 -1420.357209 -1428.062392 -1319.898666 1846 gdb_1847 CC1=CNC(=O)C1 6.83669 1.976840 1.562990 3.4337 60.41 -0.2076 0.0020 0.2096 763.2752 0.113831 -324.631468 -324.624768 -324.623824 -324.661894 24.669 -1410.173993 -1418.412558 -1426.117741 -1318.014256 1847 gdb_1848 CC1=NCC(=N)N1 6.40785 2.145260 1.639860 3.8280 60.78 -0.2269 0.0032 0.2301 739.6791 0.114643 -320.793270 -320.786548 -320.785604 -320.823830 24.491 -1350.831094 -1359.055227 -1366.760410 -1258.395253 1848 gdb_1849 CC1=NCC(=O)N1 6.46026 2.158020 1.650780 3.1270 55.58 -0.2441 -0.0093 0.2348 719.4311 0.102655 -340.697732 -340.691316 -340.690372 -340.727945 23.305 -1303.151078 -1310.678676 -1317.790863 -1217.235056 1849 gdb_1850 CC1=NCC(=O)O1 6.38801 2.271230 1.711030 2.2234 51.48 -0.2707 -0.0211 0.2496 690.0922 0.090271 -360.575277 -360.569143 -360.568199 -360.605281 21.917 -1238.580402 -1245.396405 -1251.915596 -1159.270794 1850 gdb_1851 C1C(=O)NC(=N1)N 6.59712 2.221520 1.683130 3.8761 52.23 -0.2349 0.0043 0.2392 684.1636 0.092292 -356.752533 -356.746438 -356.745494 -356.782260 22.810 -1188.935027 -1195.774875 -1202.294066 -1109.091410 1851 gdb_1852 CC1CC(=O)C=C1 5.72871 2.062740 1.649090 3.6273 63.62 -0.2358 -0.0431 0.1927 757.8619 0.125647 -308.561152 -308.554569 -308.553625 -308.591899 24.414 -1514.654241 -1523.855406 -1532.153585 -1416.318561 1852 gdb_1853 CC1NC(=O)C=C1 5.82001 2.202660 1.733960 4.3063 59.89 -0.2415 -0.0264 0.2151 717.7613 0.114539 -324.629301 -324.622779 -324.621835 -324.659780 24.071 -1408.814181 -1417.164443 -1424.869626 -1316.687702 1853 gdb_1854 CC1OC(=N)C=C1 5.68569 2.313160 1.794240 3.4684 62.02 -0.2446 -0.0290 0.2155 705.8206 0.114542 -324.606977 -324.600730 -324.599786 -324.636954 23.441 -1394.805670 -1403.328497 -1411.033680 -1302.364182 1854 gdb_1855 CC1OC(=O)C=C1 5.74301 2.325820 1.806980 4.7487 56.10 -0.2676 -0.0437 0.2239 686.7138 0.102419 -344.508729 -344.502645 -344.501701 -344.538606 22.441 -1345.425104 -1353.161663 -1360.273850 -1259.658429 1855 gdb_1856 OC1CC(=O)C=C1 6.02435 2.091080 1.653580 4.0440 56.42 -0.2421 -0.0505 0.1915 713.2796 0.102002 -344.481802 -344.475458 -344.474514 -344.512213 23.265 -1328.528169 -1336.101575 -1343.213762 -1243.096584 1856 gdb_1857 CC1CC(C)C=C1 5.12440 1.909310 1.571390 0.1979 73.05 -0.2347 0.0280 0.2626 861.4228 0.172241 -273.806874 -273.799453 -273.798509 -273.838115 28.317 -1804.837621 -1817.067771 -1827.737934 -1680.326030 1857 gdb_1858 CC1CC(O)C=C1 5.20515 1.938600 1.601480 1.6855 65.54 -0.2457 0.0143 0.2600 810.3362 0.148942 -309.731599 -309.724469 -309.723525 -309.762687 27.012 -1621.268648 -1631.903670 -1641.387841 -1509.775986 1858 gdb_1859 CC1OC(C)C=C1 4.66538 2.248180 1.811900 1.3262 66.28 -0.2305 0.0176 0.2480 766.1778 0.147908 -309.732713 -309.725486 -309.724542 -309.763832 26.947 -1621.967693 -1632.541847 -1642.026018 -1510.494484 1859 gdb_1860 OC1CC(O)C=C1 5.38382 1.953510 1.616570 1.2877 58.18 -0.2601 0.0011 0.2611 762.9675 0.125543 -345.655745 -345.648913 -345.647969 -345.686551 25.757 -1437.336347 -1446.380635 -1454.678814 -1338.781666 1860 gdb_1861 CC1=CCC(O)C1 4.84978 2.050940 1.689570 1.1519 66.41 -0.2277 0.0351 0.2628 793.8003 0.148494 -309.736797 -309.729561 -309.728617 -309.767827 27.213 -1624.530440 -1635.098946 -1644.583117 -1513.001383 1861 gdb_1862 CC1CC=C(C)C1 5.51087 1.839130 1.467000 0.2318 73.57 -0.2237 0.0359 0.2596 891.0964 0.172034 -273.812813 -273.805266 -273.804322 -273.844104 28.533 -1808.564397 -1820.715481 -1831.385644 -1684.084181 1862 gdb_1863 CC1CN=C(C)O1 5.28499 2.178520 1.720090 1.4516 61.55 -0.2385 0.0334 0.2719 767.8640 0.137068 -325.812267 -325.805047 -325.804103 -325.843756 25.848 -1523.284373 -1532.973739 -1541.864914 -1418.420716 1863 gdb_1864 CC1CC(=O)CO1 4.75747 2.230690 1.863280 2.0194 56.61 -0.2438 -0.0242 0.2196 715.7164 0.124654 -345.680616 -345.673856 -345.672912 -345.711480 24.789 -1452.943124 -1462.032592 -1470.330771 -1354.424838 1864 gdb_1865 CC1CCC(=N)O1 4.83654 2.283340 1.831240 3.2588 61.62 -0.2527 0.0329 0.2856 734.0830 0.138268 -325.810616 -325.803923 -325.802979 -325.841237 25.091 -1522.248355 -1532.268419 -1541.159594 -1416.840021 1865 gdb_1866 CC1CCC(=O)C1 5.40475 1.937630 1.518580 2.8932 64.05 -0.2344 -0.0117 0.2228 821.8412 0.148652 -309.763576 -309.756570 -309.755626 -309.794547 26.394 -1641.334503 -1652.047337 -1661.531508 -1529.768423 1866 gdb_1867 CC1CCC(=O)N1 5.34973 2.077980 1.599240 3.8960 61.28 -0.2359 0.0378 0.2737 781.0318 0.138466 -325.835955 -325.829144 -325.828200 -325.866649 25.500 -1538.148806 -1548.094823 -1556.985998 -1432.786280 1867 gdb_1868 CC1CCC(=O)O1 4.85801 2.297800 1.834900 4.3568 56.59 -0.2622 0.0169 0.2791 716.7479 0.126049 -345.713205 -345.706638 -345.705693 -345.743788 24.168 -1473.393015 -1482.603592 -1490.901143 -1374.698399 1868 gdb_1869 CC1CNC(=O)C1 5.87842 1.961180 1.553800 3.8461 60.89 -0.2362 0.0379 0.2741 793.3054 0.138559 -325.833302 -325.826478 -325.825534 -325.863985 25.453 -1536.484024 -1546.421884 -1555.313059 -1431.114596 1869 gdb_1870 CC1CNC(=O)N1 5.03875 2.286280 1.866580 4.0450 57.00 -0.2446 0.0632 0.3078 707.6316 0.127728 -341.892484 -341.885920 -341.884976 -341.922752 24.681 -1425.017091 -1434.228923 -1442.527102 -1325.764620 1870 gdb_1871 CC1CNC(=O)O1 5.73693 2.218150 1.705520 4.9124 53.69 -0.2604 0.0537 0.3141 720.3875 0.115126 -361.773017 -361.766571 -361.765626 -361.803395 23.489 -1362.321411 -1370.718737 -1378.423292 -1269.875531 1871 gdb_1872 CC1COC(=N)C1 6.03552 1.984230 1.578260 3.2473 61.95 -0.2542 0.0328 0.2870 789.4531 0.138297 -325.807242 -325.800516 -325.799571 -325.837836 25.089 -1520.131140 -1530.130496 -1539.021043 -1414.705863 1872 gdb_1873 CC1COC(=N)O1 5.19758 2.380470 1.915720 4.3275 54.71 -0.2522 0.0577 0.3099 686.5178 0.114565 -361.740062 -361.733629 -361.732685 -361.770605 23.283 -1341.641852 -1350.047335 -1357.752518 -1249.299510 1873 gdb_1874 CC1COC(=O)C1 6.08998 1.986340 1.583630 4.4525 56.82 -0.2631 0.0158 0.2789 770.8415 0.126141 -345.709596 -345.703023 -345.702079 -345.740109 24.142 -1471.128335 -1480.335147 -1488.633326 -1372.389793 1874 gdb_1875 CC1COC(=O)N1 5.13436 2.318290 1.888770 5.0028 53.30 -0.2613 0.0538 0.3151 690.2779 0.115264 -361.770383 -361.763991 -361.763047 -361.800705 23.395 -1360.668553 -1369.099764 -1376.804947 -1268.187531 1875 gdb_1876 CC1COC(=O)O1 5.93197 2.238610 1.734490 5.2552 50.06 -0.2898 0.0421 0.3319 700.9639 0.102611 -381.648857 -381.642579 -381.641635 -381.679327 22.184 -1296.680833 -1304.295027 -1311.407214 -1211.030247 1876 gdb_1877 CC1OCC(=N)O1 5.25222 2.345890 1.875540 2.1299 54.72 -0.2682 0.0221 0.2903 691.6663 0.113906 -361.732840 -361.726264 -361.725319 -361.763621 23.630 -1337.109982 -1345.425732 -1353.130287 -1244.916988 1877 gdb_1878 CC1OCC(=O)O1 5.83670 2.256190 1.738480 2.9586 50.43 -0.2728 0.0037 0.2765 698.5175 0.101746 -381.635881 -381.629515 -381.628571 -381.666299 22.667 -1288.538276 -1296.097249 -1303.209436 -1202.855059 1878 gdb_1879 CN1CCC(=O)C1 4.78780 2.228210 1.843110 2.3608 60.05 -0.2110 -0.0175 0.1935 728.8912 0.137146 -325.789320 -325.782467 -325.781523 -325.820263 25.377 -1508.884924 -1518.804586 -1527.695761 -1403.678647 1879 gdb_1880 OC1CCC(=O)C1 5.59112 1.966040 1.538510 2.2377 56.85 -0.2381 -0.0172 0.2209 771.3820 0.125144 -345.686487 -345.679746 -345.678801 -345.717243 25.187 -1456.627229 -1465.728620 -1474.026171 -1358.041173 1880 gdb_1881 OC1CNC(=O)C1 4.95313 2.252300 1.852880 4.9008 53.80 -0.2388 0.0378 0.2766 692.3753 0.114863 -361.755551 -361.749005 -361.748061 -361.786087 24.175 -1351.361339 -1359.695914 -1367.401097 -1259.014605 1881 gdb_1882 OC1COC(=N)C1 4.88189 2.327890 1.936280 4.1525 54.78 -0.2550 0.0311 0.2860 681.0938 0.114594 -361.729140 -361.722725 -361.721781 -361.759506 23.756 -1334.788199 -1343.204977 -1350.910160 -1242.334788 1882 gdb_1883 OC1COC(=O)C1 4.96724 2.326890 1.931370 5.0903 49.80 -0.2661 0.0143 0.2803 664.8513 0.102459 -381.631601 -381.625358 -381.624414 -381.661856 22.786 -1285.852537 -1293.488694 -1300.600881 -1200.067037 1883 gdb_1884 CC1=CC(O)CC1 4.90852 2.003560 1.615280 2.0953 66.41 -0.2397 0.0186 0.2583 810.2611 0.148823 -309.737951 -309.730634 -309.729690 -309.769209 27.253 -1625.254585 -1635.772263 -1645.256434 -1513.868600 1884 gdb_1885 CC1CCC(C)=C1 5.13505 1.892880 1.492700 0.2785 74.16 -0.2244 0.0345 0.2589 885.4255 0.172142 -273.812881 -273.805312 -273.804368 -273.844170 28.538 -1808.607067 -1820.744346 -1831.414509 -1684.125597 1885 gdb_1886 CC1COC(C)=N1 5.46651 2.114730 1.682520 1.1078 61.96 -0.2397 0.0312 0.2709 778.6217 0.137115 -325.810050 -325.802785 -325.801841 -325.841588 25.863 -1521.893185 -1531.554314 -1540.445489 -1417.060277 1886 gdb_1887 CC1OCC(C)=C1 5.46976 1.978270 1.596710 1.7015 67.26 -0.2254 0.0239 0.2494 821.9987 0.147795 -309.734363 -309.726916 -309.725972 -309.765752 27.105 -1623.003083 -1633.439185 -1642.923356 -1511.699301 1887 gdb_1888 CC1CC(O)CO1 3.78471 2.508250 2.114490 1.6322 59.98 -0.2407 0.0706 0.3113 709.7029 0.148644 -346.861074 -346.853813 -346.852869 -346.892385 26.898 -1565.839523 -1576.391714 -1585.875885 -1454.230772 1888 gdb_1889 CC1CCC(C)C1 4.95486 1.791850 1.442230 0.1533 74.22 -0.2990 0.0815 0.3805 929.9492 0.196059 -275.014300 -275.006377 -275.005433 -275.046602 29.889 -1934.656683 -1948.348929 -1960.205084 -1797.439917 1889 gdb_1890 CC1CCC(C)O1 4.81663 2.021640 1.573870 1.2058 67.60 -0.2459 0.0852 0.3311 851.3752 0.172079 -310.942587 -310.934911 -310.933967 -310.974709 28.329 -1753.322897 -1765.392405 -1776.062568 -1629.108118 1890 gdb_1891 CC1CCC(O)C1 4.48326 1.949440 1.646790 1.6282 66.54 -0.2545 0.0659 0.3204 833.7100 0.172550 -310.937644 -310.930087 -310.929143 -310.969737 28.622 -1750.221120 -1762.365302 -1773.035465 -1625.988143 1891 gdb_1892 CC1COC(C)C1 5.34368 1.863760 1.529080 1.5746 67.48 -0.2369 0.0850 0.3219 868.0234 0.172026 -310.938181 -310.930500 -310.929556 -310.970011 28.351 -1750.558092 -1762.624463 -1773.294626 -1626.160081 1892 gdb_1893 CC1COC(C)O1 5.25046 2.086700 1.658720 1.1310 60.71 -0.2510 0.0914 0.3423 795.1278 0.148060 -346.869123 -346.861667 -346.860723 -346.900929 26.742 -1570.890343 -1581.320170 -1590.804341 -1459.592209 1893 gdb_1894 OC1CCC(O)C1 4.38502 2.088070 1.767840 2.5769 59.69 -0.2565 0.0723 0.3287 764.2333 0.149223 -346.861635 -346.854448 -346.853504 -346.893055 27.227 -1566.191555 -1576.790182 -1586.274354 -1454.651203 1894 gdb_1895 CC12CC(C1)C2O 3.51483 2.919940 2.196370 1.4419 64.38 -0.2481 0.0747 0.3228 686.9040 0.148548 -309.672030 -309.665257 -309.664313 -309.702169 26.574 -1583.888564 -1594.747608 -1604.231779 -1471.800397 1895 gdb_1896 CC12CC(O1)C2O 3.71564 3.075050 2.300730 1.7143 57.21 -0.2485 0.0843 0.3328 639.2956 0.124503 -345.592410 -345.586031 -345.585087 -345.622228 24.895 -1397.593065 -1406.921614 -1415.219793 -1298.418405 1896 gdb_1897 CC1C2CC1(C)C2 3.45151 2.831730 2.133940 0.2293 71.96 -0.2831 0.0954 0.3785 734.3806 0.172164 -273.744309 -273.737277 -273.736332 -273.774697 27.722 -1765.577520 -1778.051772 -1788.721307 -1640.530664 1897 gdb_1898 CC1C2CC1(C)O2 3.71321 2.765730 2.166130 1.9158 64.46 -0.2295 0.0894 0.3189 701.7911 0.147485 -309.660190 -309.653234 -309.652290 -309.690580 26.793 -1576.458858 -1587.203067 -1596.687238 -1464.528195 1898 gdb_1899 CC1C2CC1(O)C2 3.55371 2.907410 2.198700 1.1690 64.45 -0.2568 0.0813 0.3381 687.8277 0.148672 -309.671865 -309.665127 -309.664182 -309.701988 26.541 -1583.785025 -1594.666031 -1604.149575 -1471.686818 1899 gdb_1900 CC1N2CC1(C)C2 3.56857 2.860640 2.149370 1.9019 68.19 -0.2222 0.0866 0.3089 714.8329 0.160466 -289.769718 -289.762735 -289.761790 -289.800169 27.009 -1632.917725 -1644.533544 -1654.610084 -1514.287776 1900 gdb_1901 CC1N2CC1(O)C2 3.65023 2.953080 2.215790 1.5553 61.08 -0.2406 0.0709 0.3115 667.9240 0.137070 -325.699665 -325.693006 -325.692062 -325.729800 25.744 -1452.625604 -1462.667003 -1471.558178 -1346.912300 1901 gdb_1902 OC1C2CC1(O)C2 3.66332 3.024230 2.276020 1.9264 57.01 -0.2549 0.0727 0.3275 637.2812 0.125251 -345.600119 -345.593712 -345.592768 -345.629875 25.239 -1402.430532 -1411.741510 -1420.039689 -1303.216966 1902 gdb_1903 CC12CC(=O)C1N2 5.92556 2.150820 1.899470 2.5921 58.63 -0.2409 -0.0197 0.2212 692.7493 0.113376 -324.557240 -324.550872 -324.549928 -324.587289 23.948 -1363.595255 -1372.042153 -1379.747336 -1271.198947 1903 gdb_1904 CC12CC(=O)C1O2 6.26209 2.144720 1.894350 3.2317 54.64 -0.2432 -0.0269 0.2164 680.5569 0.100141 -344.433943 -344.427581 -344.426636 -344.464028 23.552 -1298.496216 -1306.058327 -1313.169887 -1212.860063 1904 gdb_1905 CC12CC1C(=N)O2 5.71776 2.335010 1.976750 3.0639 59.57 -0.2574 0.0223 0.2797 677.5116 0.113328 -324.555249 -324.548951 -324.548007 -324.585094 23.995 -1362.345884 -1370.836709 -1378.541892 -1269.821565 1905 gdb_1906 CC12CC1C(=O)C2 5.57165 2.150700 1.890080 3.5071 62.13 -0.2378 -0.0050 0.2328 711.9686 0.124714 -308.516808 -308.510297 -308.509353 -308.546939 24.837 -1486.827982 -1496.074327 -1504.372506 -1388.105756 1906 gdb_1907 CC12CC1C(=O)N2 5.94592 2.230380 1.919510 3.9568 58.22 -0.2431 0.0119 0.2549 684.8097 0.113757 -324.576206 -324.569924 -324.568980 -324.606000 24.020 -1375.496590 -1383.997455 -1391.702638 -1282.940268 1907 gdb_1908 CC12CC1C(=O)O2 5.75701 2.350710 1.993590 4.4405 54.23 -0.2727 0.0039 0.2766 658.0128 0.101312 -344.458979 -344.452841 -344.451897 -344.488754 22.959 -1314.206531 -1321.909204 -1329.021391 -1228.375850 1908 gdb_1909 CC12CN1C(=O)C2 5.86536 2.254780 1.973080 4.1201 57.82 -0.2458 -0.0083 0.2375 677.1084 0.112973 -324.564634 -324.558215 -324.557271 -324.594681 24.059 -1368.235056 -1376.649952 -1384.355135 -1275.837494 1909 gdb_1910 OC12CC1C(=O)C2 5.83122 2.198780 1.896260 4.0266 55.15 -0.2383 -0.0084 0.2299 667.7782 0.100746 -344.436348 -344.430001 -344.429057 -344.466377 23.880 -1300.005375 -1307.576899 -1314.689086 -1214.334081 1910 gdb_1911 CC12CC(O)C1N2 5.99311 2.094960 1.842930 2.6597 60.73 -0.2454 0.0697 0.3151 728.2412 0.136955 -325.736331 -325.729427 -325.728483 -325.766735 26.283 -1475.633849 -1485.521508 -1494.412683 -1370.089345 1911 gdb_1912 CC12CC(O)C1O2 6.18390 2.123700 1.876550 2.2367 56.77 -0.2469 0.0811 0.3280 707.5833 0.124283 -345.619715 -345.613034 -345.612089 -345.649948 25.449 -1414.727198 -1423.866239 -1432.163791 -1315.812954 1912 gdb_1913 CC12CC1C(O)C2 5.72782 2.062650 1.809100 1.4534 64.36 -0.2448 0.0780 0.3228 752.6671 0.148174 -309.691584 -309.684513 -309.683569 -309.722094 27.240 -1596.158875 -1606.830921 -1616.315092 -1484.303514 1913 gdb_1914 CC1CC2(C)CC12 5.56538 2.002930 1.763510 0.3049 71.49 -0.2416 0.0919 0.3336 806.6267 0.171642 -273.765901 -273.758554 -273.757610 -273.796600 28.533 -1779.126694 -1791.403281 -1802.073444 -1654.274994 1914 gdb_1915 CC1CC2(C)OC12 6.02812 2.057230 1.821300 1.8176 64.30 -0.2433 0.0925 0.3357 762.7810 0.147372 -309.693538 -309.686393 -309.685449 -309.724128 27.121 -1597.385028 -1608.010638 -1617.494809 -1485.579867 1915 gdb_1916 CC1CC2(O)CC12 5.69634 2.049850 1.800690 1.0968 63.93 -0.2465 0.0830 0.3295 755.4915 0.147979 -309.688191 -309.681127 -309.680183 -309.718614 27.422 -1594.029737 -1604.706175 -1614.190346 -1482.119782 1916 gdb_1917 CC1OC2(C)CC12 5.64156 2.165260 1.878810 1.5149 64.44 -0.2270 0.0916 0.3186 748.2430 0.147393 -309.688569 -309.681458 -309.680514 -309.719077 27.168 -1594.266936 -1604.913881 -1614.398052 -1482.410319 1917 gdb_1918 CN1CC2(O)CC12 5.95499 2.144420 1.868060 1.9799 61.03 -0.2034 0.0781 0.2816 720.1263 0.136093 -325.717725 -325.710794 -325.709850 -325.748014 26.530 -1463.958417 -1473.829133 -1482.720308 -1358.341749 1918 gdb_1919 OC1CC2(O)CC12 5.86137 2.117340 1.851610 1.5198 56.84 -0.2459 0.0733 0.3193 701.3333 0.124521 -345.613396 -345.606614 -345.605670 -345.643626 26.109 -1410.761969 -1419.837631 -1428.135810 -1311.845843 1919 gdb_1920 CC12CC(C1)C=C2 4.64219 2.841680 2.444880 0.1766 68.19 -0.2212 0.0180 0.2391 643.7864 0.149780 -272.554824 -272.548828 -272.547883 -272.584029 24.764 -1647.016597 -1658.363842 -1667.847386 -1534.598360 1920 gdb_1921 CC12CC(O1)C=C2 4.83714 2.983810 2.546800 1.6938 60.40 -0.2315 0.0033 0.2348 602.1921 0.125388 -308.474441 -308.468592 -308.467648 -308.503585 23.560 -1460.242308 -1469.904064 -1478.202244 -1360.900731 1921 gdb_1922 OC12CC(C1)C=C2 4.72346 2.939150 2.519580 1.2762 60.66 -0.2275 0.0119 0.2394 597.6453 0.126188 -308.480308 -308.474602 -308.473658 -308.509240 23.618 -1463.923904 -1473.675394 -1481.973573 -1364.449295 1922 gdb_1923 CC12CC(C1)CC2 4.40490 2.673650 2.320170 0.0761 70.65 -0.2863 0.0864 0.3726 690.2392 0.174209 -273.786179 -273.779919 -273.778975 -273.815657 25.870 -1791.851322 -1804.810010 -1815.480173 -1666.233433 1923 gdb_1924 CC12CC(C1)CO2 4.53301 2.847550 2.459100 1.4706 63.75 -0.2332 0.0911 0.3243 641.9353 0.149911 -309.705795 -309.699753 -309.698809 -309.735130 24.537 -1605.076406 -1616.394158 -1625.878329 -1492.483721 1924 gdb_1925 CC12CC(C1)OC2 4.60054 2.741640 2.398430 1.7581 63.42 -0.2348 0.0844 0.3193 648.2453 0.149988 -309.702237 -309.696182 -309.695238 -309.731606 24.498 -1602.843729 -1614.153323 -1623.637494 -1490.272379 1925 gdb_1926 CC12CC(CC1)O2 4.59129 2.798560 2.420960 1.5838 63.25 -0.2399 0.0895 0.3293 647.4824 0.149831 -309.710255 -309.704117 -309.703173 -309.739703 24.731 -1607.875096 -1619.132607 -1628.616778 -1495.353319 1926 gdb_1927 OC12CC(C1)CC2 4.46944 2.763620 2.385990 1.3359 63.15 -0.2510 0.0769 0.3279 643.4104 0.150699 -309.712046 -309.706065 -309.705121 -309.741282 24.716 -1608.998964 -1620.354995 -1629.839166 -1496.344156 1927 gdb_1928 OC12CC(C1)OC2 4.67193 2.832820 2.467900 1.3145 56.05 -0.2408 0.0612 0.3020 602.1286 0.126423 -345.625804 -345.620051 -345.619106 -345.654893 23.319 -1418.548100 -1428.269470 -1436.567021 -1318.915986 1928 gdb_1929 CC12CC1(C)CC2 3.34607 2.801790 2.091150 0.3154 71.88 -0.2351 0.0889 0.3241 747.3911 0.171348 -273.769835 -273.762367 -273.761423 -273.800602 28.873 -1781.595315 -1793.795972 -1804.466135 -1656.786285 1929 gdb_1930 CC12CC1(C)OC2 3.59590 2.774490 2.165910 1.7772 64.57 -0.2240 0.0877 0.3117 706.6212 0.147212 -309.687280 -309.680011 -309.679067 -309.717983 27.425 -1593.458077 -1604.005875 -1613.490046 -1481.723824 1930 gdb_1931 CC12CC1(O)CC2 3.41345 2.894010 2.149530 1.0365 64.60 -0.2387 0.0827 0.3214 701.3287 0.147743 -309.692993 -309.685790 -309.684845 -309.723541 27.719 -1597.043035 -1607.632250 -1617.115793 -1485.211519 1931 gdb_1932 CC12CC1(O)CO2 3.67706 2.853200 2.216040 2.0250 57.49 -0.2261 0.0729 0.2989 662.1094 0.123614 -345.608535 -345.601588 -345.600644 -345.638911 26.240 -1407.711647 -1416.683771 -1424.981950 -1308.887138 1932 gdb_1933 CC12CCC1(C)N2 3.43423 2.889080 2.083480 1.8269 68.51 -0.2138 0.0774 0.2912 727.6135 0.159861 -289.811983 -289.804635 -289.803691 -289.842653 28.212 -1659.439393 -1670.826171 -1680.903338 -1540.946868 1933 gdb_1934 CC12CCC1(C)O2 3.51746 2.945970 2.078110 1.8352 64.63 -0.2370 0.0953 0.3324 712.6813 0.146870 -309.700336 -309.693007 -309.692063 -309.731059 27.702 -1601.650834 -1612.160982 -1621.645153 -1489.929132 1934 gdb_1935 OC12CC1(O)CC2 3.58459 2.881710 2.165330 2.0516 57.36 -0.2216 0.0728 0.2944 661.7560 0.123890 -345.612830 -345.605786 -345.604842 -345.643420 26.653 -1410.406799 -1419.318054 -1427.616233 -1311.716576 1935 gdb_1936 N=C1CC(O1)C#C 8.14965 1.677620 1.585110 2.4327 58.39 -0.2697 0.0067 0.2764 762.1666 0.089386 -323.336196 -323.329782 -323.328838 -323.366608 23.417 -1225.230775 -1231.871703 -1238.390894 -1146.433215 1936 gdb_1937 N=C1CC(O1)C#N 8.16794 1.696220 1.601200 2.7802 53.21 -0.2928 -0.0160 0.2768 736.5782 0.078945 -339.438949 -339.432887 -339.431943 -339.469160 21.428 -1141.105036 -1147.077667 -1153.003862 -1068.558721 1937 gdb_1938 C#CC1CC(=O)C1 8.81385 1.533200 1.420430 2.1494 60.68 -0.2472 -0.0263 0.2209 818.9650 0.099791 -307.291354 -307.284574 -307.283629 -307.322289 24.887 -1345.696188 -1352.996628 -1360.108187 -1260.849441 1938 gdb_1939 C1C(CC1=O)C#N 8.74402 1.551310 1.436310 2.2107 55.56 -0.2676 -0.0438 0.2238 791.5046 0.089595 -323.398064 -323.391666 -323.390722 -323.428819 22.736 -1264.053502 -1270.704470 -1277.223661 -1185.471178 1939 gdb_1940 O=C1CC(N1)C#C 7.95712 1.633310 1.557790 3.3428 57.29 -0.2543 0.0197 0.2740 768.6877 0.089343 -323.360126 -323.353484 -323.352540 -323.390922 24.013 -1240.247066 -1246.744921 -1253.264112 -1161.690469 1940 gdb_1941 O=C1CC(O1)C#C 8.25538 1.684720 1.594940 3.8907 53.22 -0.2784 0.0006 0.2790 741.7742 0.077382 -343.240623 -343.234390 -343.233446 -343.270891 22.380 -1177.528796 -1183.394750 -1189.320945 -1105.378439 1941 gdb_1942 O=C1CC(O1)C#N 8.31485 1.701630 1.608610 3.6205 48.21 -0.3048 -0.0226 0.2823 716.9356 0.066943 -359.342366 -359.336482 -359.335537 -359.372435 20.402 -1092.769273 -1097.965047 -1103.297619 -1026.871415 1942 gdb_1943 N=C1CC(O1)C=O 6.39686 1.892940 1.714700 3.3779 52.74 -0.2656 -0.0433 0.2222 716.6084 0.089255 -360.512026 -360.505631 -360.504687 -360.542899 22.203 -1198.889830 -1205.542053 -1212.061244 -1120.125528 1943 gdb_1944 C1C(CC1=O)C=O 9.57352 1.431500 1.318950 0.4688 56.48 -0.2604 -0.0344 0.2260 847.3086 0.099769 -344.469516 -344.462773 -344.461829 -344.500826 23.669 -1320.818594 -1328.141624 -1335.253811 -1235.951139 1944 gdb_1945 O=CC1CC(=O)N1 6.17362 1.874920 1.692310 3.8041 51.87 -0.2595 -0.0431 0.2164 717.5531 0.089433 -360.538828 -360.532323 -360.531379 -360.569716 22.661 -1215.708326 -1222.291523 -1228.810714 -1136.953437 1945 gdb_1946 O=CC1CC(=O)O1 6.42998 1.912710 1.741790 4.8676 47.88 -0.2766 -0.0503 0.2263 693.6514 0.077251 -380.415966 -380.409727 -380.408783 -380.446784 21.184 -1150.882254 -1156.743816 -1162.670011 -1078.821003 1946 gdb_1947 C1C(=O)CN1C=O 9.18247 1.613590 1.405620 2.2008 53.31 -0.2609 -0.0482 0.2127 787.1285 0.089185 -360.530885 -360.524349 -360.523405 -360.562089 22.315 -1210.724022 -1217.287766 -1223.806957 -1132.167426 1947 gdb_1948 CC1CC(C1)C#C 8.12432 1.466870 1.380580 0.8831 70.76 -0.2530 0.0520 0.3049 911.2808 0.147597 -272.544482 -272.536998 -272.536054 -272.575756 28.164 -1640.526899 -1650.940411 -1660.424582 -1529.406978 1948 gdb_1949 CC1CC(C1)C#N 8.13555 1.478740 1.389750 4.3248 65.32 -0.3031 0.0307 0.3338 884.2992 0.137500 -288.653294 -288.646192 -288.645248 -288.684412 25.976 -1560.203237 -1569.967277 -1578.858452 -1455.362798 1949 gdb_1950 CC1CC(N1)C#N 8.68697 1.511500 1.416000 4.9629 61.78 -0.2491 0.0181 0.2672 857.3534 0.126064 -304.691748 -304.684761 -304.683817 -304.722776 25.318 -1435.729297 -1444.676320 -1452.974499 -1337.209756 1950 gdb_1951 CC1CC(O1)C#C 8.53206 1.556150 1.461780 1.7829 63.48 -0.2522 0.0260 0.2782 851.7717 0.123560 -308.467642 -308.460336 -308.459392 -308.499218 26.488 -1455.975875 -1464.723350 -1473.021529 -1358.160399 1951 gdb_1952 CC1CC(O1)C#N 8.46064 1.575160 1.481020 4.4437 58.19 -0.2781 0.0038 0.2819 823.6716 0.113284 -324.573632 -324.566693 -324.565749 -324.604927 24.444 -1373.881382 -1381.969973 -1389.675156 -1282.266951 1952 gdb_1953 CN1CC(C1)C#N 7.72364 1.511200 1.451660 3.6113 62.74 -0.2348 0.0245 0.2593 853.6152 0.125823 -304.686811 -304.679865 -304.678921 -304.717750 24.908 -1432.631285 -1441.604036 -1449.902215 -1334.055896 1953 gdb_1954 OC1CC(C1)C#C 6.78626 1.550440 1.522690 1.4885 62.85 -0.2555 0.0467 0.3022 831.0734 0.124204 -308.469081 -308.461956 -308.461012 -308.500053 26.835 -1456.878860 -1465.739915 -1474.038094 -1358.684369 1954 gdb_1955 OC1CC(C1)C#N 7.11335 1.562050 1.515350 3.4877 57.94 -0.2768 0.0312 0.3080 807.4133 0.113854 -324.577613 -324.570767 -324.569823 -324.608547 24.798 -1376.379496 -1384.526445 -1392.231628 -1284.538533 1955 gdb_1956 CC1CC(C1)C=O 7.45043 1.398110 1.340150 3.0097 65.49 -0.2450 -0.0211 0.2238 930.7486 0.147503 -309.722373 -309.714878 -309.713934 -309.754416 26.943 -1615.479250 -1625.885232 -1635.369403 -1504.585859 1956 gdb_1957 CC1CC(O1)C=O 7.74872 1.595500 1.458190 2.1092 57.62 -0.2428 -0.0304 0.2124 839.2452 0.123321 -345.646965 -345.639631 -345.638687 -345.679153 25.381 -1431.826818 -1440.556096 -1448.854275 -1334.139355 1957 gdb_1958 CC1CN(C1)C=O 7.31115 1.547130 1.400890 4.3386 63.33 -0.2386 0.0278 0.2664 879.5528 0.136847 -325.790782 -325.783318 -325.782374 -325.823431 25.699 -1509.802342 -1519.338596 -1528.229771 -1405.666596 1958 gdb_1959 OC1CC(C1)C=O 8.09937 1.410010 1.341650 2.3520 58.03 -0.2509 -0.0229 0.2280 878.0989 0.123924 -345.646914 -345.639701 -345.638757 -345.678510 25.835 -1431.794815 -1440.600022 -1448.898201 -1333.735867 1959 gdb_1960 C1C(CN1C=O)O 7.86939 1.552770 1.393800 5.0584 56.39 -0.2411 0.0243 0.2654 834.4061 0.113161 -361.712798 -361.705598 -361.704654 -361.745193 24.546 -1324.533447 -1332.457631 -1340.162814 -1233.353252 1960 gdb_1961 CN=C1CC(C)O1 6.98282 1.651940 1.461590 2.3552 64.23 -0.2449 0.0348 0.2797 872.6199 0.135949 -325.781161 -325.773546 -325.772601 -325.813146 26.737 -1503.765078 -1513.206578 -1522.097126 -1399.212666 1961 gdb_1962 CCC1CC(=N)O1 6.85766 1.624090 1.433080 2.8517 62.59 -0.2592 0.0306 0.2898 871.1532 0.136814 -325.787161 -325.779995 -325.779051 -325.818536 26.070 -1507.530132 -1517.253384 -1526.144559 -1402.594939 1962 gdb_1963 CCC1CC(=O)C1 7.52443 1.429140 1.277790 2.9522 64.90 -0.2392 -0.0162 0.2230 946.2511 0.147052 -309.735489 -309.727948 -309.727004 -309.767494 27.467 -1623.709658 -1634.086774 -1643.570945 -1512.792422 1963 gdb_1964 CCC1CC(=O)N1 7.16538 1.531350 1.365240 3.8940 61.85 -0.2462 0.0378 0.2840 894.6601 0.136738 -325.808333 -325.800958 -325.800014 -325.840001 26.640 -1520.815752 -1530.407855 -1539.299030 -1416.064420 1964 gdb_1965 CCC1CC(=O)O1 6.91956 1.630450 1.441160 4.1185 57.54 -0.2734 0.0127 0.2862 849.9582 0.124810 -345.692143 -345.685151 -345.684206 -345.723385 25.061 -1460.176420 -1469.120306 -1477.417857 -1361.895333 1965 gdb_1966 CCN1CC(=O)C1 8.12337 1.505290 1.338450 2.6530 62.33 -0.2298 -0.0228 0.2071 897.3438 0.135420 -325.767721 -325.760417 -325.759472 -325.799190 26.330 -1495.331357 -1504.968012 -1513.858560 -1390.455150 1966 gdb_1967 COC1CC(=O)C1 8.28620 1.511860 1.353160 2.9680 58.38 -0.2422 -0.0209 0.2212 872.3949 0.123071 -345.650105 -345.642843 -345.641899 -345.681734 25.861 -1433.797197 -1442.571655 -1450.869834 -1335.758956 1967 gdb_1968 OCC1CC(=N)O1 6.90340 1.679370 1.472960 1.2437 55.23 -0.2659 0.0210 0.2869 807.6631 0.113694 -361.707841 -361.701076 -361.700132 -361.738859 24.500 -1321.422885 -1329.620035 -1337.325218 -1229.378610 1968 gdb_1969 C1C(CC1=O)CO 7.64253 1.466460 1.310630 3.4830 57.88 -0.2404 -0.0177 0.2227 882.5778 0.123550 -345.655968 -345.648615 -345.647671 -345.688146 26.192 -1437.476282 -1446.193637 -1454.491816 -1339.782543 1969 gdb_1970 OCC1CC(=O)N1 7.37564 1.558020 1.380550 2.1305 54.52 -0.2545 0.0242 0.2787 837.9924 0.113556 -361.728293 -361.721276 -361.720332 -361.759573 25.178 -1334.256699 -1342.295717 -1350.000900 -1242.376831 1970 gdb_1971 OCC1CC(=O)O1 7.00548 1.680550 1.477420 2.8699 50.30 -0.2796 0.0025 0.2821 788.3577 0.101670 -381.612648 -381.606056 -381.605112 -381.643529 23.492 -1273.959359 -1281.376516 -1288.488703 -1188.566679 1971 gdb_1972 CC1CC(CO)C1 6.72748 1.360170 1.256150 1.2181 68.05 -0.2607 0.0784 0.3391 1002.5383 0.171293 -310.908780 -310.900748 -310.899803 -310.941019 29.493 -1732.108700 -1743.954815 -1754.624351 -1607.967340 1972 gdb_1973 CC1CC(CO)O1 5.27803 1.697250 1.541480 2.6241 60.43 -0.2462 0.0758 0.3220 853.6911 0.148037 -346.839066 -346.831517 -346.830573 -346.871068 27.402 -1552.029305 -1562.400774 -1571.884945 -1440.854163 1973 gdb_1974 CCC1CC(C)C1 6.49486 1.346050 1.240740 0.1113 75.11 -0.2798 0.0890 0.3688 1060.4553 0.194759 -274.988525 -274.980298 -274.979354 -275.020849 30.760 -1918.482638 -1931.984122 -1943.840277 -1781.279678 1974 gdb_1975 CCC1CC(C)O1 5.53078 1.583120 1.451440 1.5092 67.98 -0.2395 0.0916 0.3312 935.7818 0.170850 -310.917273 -310.909253 -310.908309 -310.949740 29.154 -1737.438134 -1749.291779 -1759.961942 -1613.439846 1975 gdb_1976 CCC1CC(O)C1 6.69490 1.363250 1.252720 1.3826 67.86 -0.2525 0.0787 0.3311 1004.3810 0.171229 -310.912991 -310.905014 -310.904070 -310.945115 29.583 -1734.751141 -1746.631768 -1757.301931 -1610.537617 1976 gdb_1977 COC1CC(C)C1 7.02721 1.421190 1.314430 1.0893 68.50 -0.2433 0.0869 0.3303 983.4652 0.170887 -310.904876 -310.896892 -310.895948 -310.937038 29.118 -1729.658905 -1741.535140 -1752.205303 -1605.469226 1977 gdb_1978 COC1CC(O)C1 4.49144 2.001490 1.838040 2.4305 60.71 -0.2487 0.0775 0.3261 774.6266 0.147939 -346.827596 -346.820264 -346.819320 -346.858807 27.341 -1544.831777 -1555.339415 -1564.823586 -1433.160275 1978 gdb_1979 CN1CC(C1)OC 7.55745 1.513680 1.390770 1.5764 65.87 -0.2074 0.0875 0.2949 927.1837 0.159007 -326.934987 -326.927108 -326.926163 -326.966983 28.049 -1599.949657 -1611.002601 -1621.079140 -1482.033186 1979 gdb_1980 OCC1CC(O)C1 6.95818 1.376850 1.267660 1.8343 60.87 -0.2540 0.0759 0.3299 947.1788 0.147771 -346.833271 -346.825496 -346.824551 -346.865288 28.311 -1548.392890 -1558.622542 -1568.106085 -1437.227161 1980 gdb_1981 CC(=N)OC1CC1 6.30064 1.677620 1.448850 2.1399 61.95 -0.2610 0.0337 0.2946 866.8092 0.135873 -325.770105 -325.762584 -325.761640 -325.801999 27.037 -1496.827338 -1506.327824 -1515.218999 -1392.217823 1981 gdb_1982 CC(=O)CC1CC1 5.34125 1.561220 1.384600 2.6593 64.63 -0.2366 -0.0084 0.2282 914.8221 0.146878 -309.727603 -309.719627 -309.718683 -309.761177 28.050 -1618.761122 -1628.865272 -1638.349443 -1508.828448 1982 gdb_1983 CC(=O)CC1CN1 5.81495 1.594290 1.355080 2.5275 61.14 -0.2427 -0.0164 0.2263 887.9112 0.135744 -325.766945 -325.759193 -325.758249 -325.799808 27.055 -1494.844410 -1504.199941 -1513.091116 -1390.842951 1983 gdb_1984 CC(=O)CC1CO1 6.46530 1.462150 1.352470 3.3679 57.74 -0.2487 -0.0144 0.2343 910.2191 0.122566 -345.651109 -345.643369 -345.642425 -345.684100 26.453 -1434.427216 -1442.901725 -1451.199904 -1337.243642 1984 gdb_1985 CC(=O)CN1CC1 5.76194 1.581480 1.444390 2.5562 61.56 -0.2389 -0.0104 0.2285 876.1440 0.134890 -325.760915 -325.753121 -325.752176 -325.793848 27.085 -1491.060530 -1500.389707 -1509.280254 -1387.102997 1985 gdb_1986 CC(=O)NC1CC1 6.49401 1.596820 1.386280 3.4271 61.82 -0.2378 0.0338 0.2717 894.1601 0.135915 -325.797299 -325.789334 -325.788390 -325.830694 27.600 -1513.891818 -1523.113690 -1532.004865 -1410.224194 1986 gdb_1987 CC(=O)OC1CC1 6.58685 1.607650 1.435290 1.8360 58.33 -0.2660 0.0164 0.2825 869.4901 0.123256 -345.676156 -345.668462 -345.667517 -345.709632 26.283 -1450.144434 -1458.647808 -1466.945360 -1353.265202 1987 gdb_1988 C1CC1CC(=O)N 6.47582 1.540910 1.319380 3.8081 60.83 -0.2360 0.0379 0.2738 899.1938 0.136643 -325.800699 -325.792947 -325.792003 -325.833231 27.748 -1516.025348 -1525.380880 -1534.272055 -1411.816184 1988 gdb_1989 NC(=O)CC1CN1 6.66628 1.604440 1.372350 2.5886 57.33 -0.2423 0.0312 0.2735 854.1692 0.125986 -341.841190 -341.833846 -341.832901 -341.873047 26.408 -1392.829644 -1401.552019 -1409.849571 -1294.574285 1989 gdb_1990 NC(=O)CC1CO1 6.61115 1.672450 1.425440 3.1767 53.99 -0.2423 0.0284 0.2707 818.7639 0.113328 -361.725394 -361.718223 -361.717279 -361.757171 25.498 -1332.437550 -1340.379932 -1348.085115 -1240.869555 1990 gdb_1991 C1CN1CC(=O)N 6.43404 1.588940 1.444170 3.4827 58.06 -0.2366 0.0389 0.2756 848.4204 0.125268 -341.836348 -341.828981 -341.828037 -341.868258 26.374 -1389.791245 -1398.499188 -1406.797367 -1291.569144 1991 gdb_1992 C1CC1NC(=O)N 6.69202 1.648200 1.418190 3.7334 57.85 -0.2387 0.0552 0.2939 851.1394 0.125493 -341.858490 -341.850857 -341.849913 -341.890788 27.301 -1403.685550 -1412.226575 -1420.524754 -1305.706922 1992 gdb_1993 C1CC1OC(=O)N 6.82639 1.649900 1.468560 2.3559 54.31 -0.2650 0.0562 0.3212 828.8000 0.113187 -361.740252 -361.733043 -361.732099 -361.772159 25.817 -1341.761079 -1349.679615 -1357.384798 -1250.274659 1993 gdb_1994 [O-]C(=O)CC1C[NH2+]1 6.58416 1.724370 1.466030 5.7371 53.84 -0.2533 0.0213 0.2746 801.0763 0.114635 -361.724921 -361.718330 -361.717386 -361.755825 23.818 -1332.140739 -1340.447075 -1348.152258 -1240.024927 1994 gdb_1995 CC(C)CC1CC1 5.24862 1.356000 1.247920 0.0808 74.76 -0.2696 0.0861 0.3557 1063.9931 0.194216 -274.982322 -274.973806 -274.972862 -275.015169 31.650 -1914.590200 -1927.910333 -1939.766488 -1777.715427 1995 gdb_1996 CC(C)CC1CO1 5.69889 1.480040 1.271910 1.6994 67.79 -0.2627 0.0884 0.3512 987.1741 0.170190 -310.905786 -310.897508 -310.896564 -310.938440 29.939 -1730.229938 -1741.921686 -1752.591849 -1606.348994 1996 gdb_1997 CC(C)CN1CC1 5.40145 1.439930 1.322700 1.0589 72.03 -0.2301 0.0884 0.3185 1005.0328 0.182393 -291.017433 -291.009082 -291.008138 -291.050031 30.600 -1788.018497 -1800.552989 -1811.816148 -1657.364848 1997 gdb_1998 CC(C)OC1CC1 5.51613 1.596350 1.346120 1.0281 68.37 -0.2346 0.0890 0.3236 954.8802 0.169742 -310.902683 -310.894404 -310.893460 -310.935305 30.379 -1728.282778 -1739.973898 -1750.644061 -1604.381753 1998 gdb_1999 CC(O)CC1CC1 5.81560 1.474460 1.274120 1.5085 67.91 -0.2587 0.0745 0.3332 988.0010 0.170524 -310.907823 -310.899513 -310.898569 -310.940519 30.518 -1731.508174 -1743.179841 -1753.850004 -1607.653585 1999 gdb_2000 CC(O)CC1CO1 5.94632 1.410370 1.304680 1.4179 60.90 -0.2585 0.0711 0.3296 959.9123 0.146603 -346.832253 -346.824180 -346.823235 -346.864816 28.804 -1547.754086 -1557.796740 -1567.280284 -1436.930977 2000 gdb_2001 CC(O)CN1CC1 5.90365 1.561670 1.334160 2.1208 64.80 -0.2291 0.0703 0.2995 936.0565 0.158800 -326.941692 -326.933626 -326.932682 -326.973925 29.445 -1604.157105 -1615.092704 -1625.169871 -1486.389353 2001 gdb_2002 C#CC12CC(C1)C2 6.21612 2.015190 2.015110 0.6199 68.61 -0.2575 0.0461 0.3036 703.5632 0.125840 -271.300649 -271.294643 -271.293699 -271.330151 24.014 -1487.862117 -1497.425982 -1505.724161 -1389.001212 2002 gdb_2003 C#CC12CC(C1)O2 6.46389 2.096600 2.079970 1.9161 61.10 -0.2410 0.0143 0.2553 662.2897 0.100947 -307.209274 -307.203358 -307.202413 -307.238732 23.072 -1294.190249 -1302.032857 -1309.144416 -1208.416672 2003 gdb_2004 C#CC12CN(C1)C2 6.61510 1.998510 1.998450 1.3361 64.31 -0.2429 0.0352 0.2782 689.1253 0.114332 -287.322957 -287.317069 -287.316125 -287.352424 23.092 -1353.256416 -1362.005147 -1369.710330 -1260.750922 2004 gdb_2005 N#CC12CC(C1)C2 6.19821 2.041800 2.041690 4.2071 62.90 -0.3107 0.0253 0.3361 678.8012 0.115732 -287.407788 -287.402150 -287.401205 -287.437115 21.862 -1406.488632 -1415.394240 -1423.098796 -1313.895287 2005 gdb_2006 N#CC12CC(C1)N2 6.33166 2.086790 2.078300 4.3149 59.37 -0.2625 0.0066 0.2691 656.4934 0.103987 -303.437471 -303.431903 -303.430958 -303.466758 21.287 -1276.510811 -1284.571164 -1291.682723 -1190.269739 2006 gdb_2007 N#CC12CC(C1)O2 6.45255 2.124770 2.106700 4.4634 55.54 -0.2660 -0.0089 0.2571 638.5017 0.090627 -323.312375 -323.306806 -323.305861 -323.341661 21.035 -1210.282883 -1217.454056 -1223.972620 -1130.778748 2007 gdb_2008 N#CC12CN(C1)C2 6.58704 2.022160 2.022020 2.2787 58.82 -0.2625 0.0136 0.2761 665.0279 0.104034 -303.428586 -303.423028 -303.422084 -303.457907 21.087 -1270.935393 -1279.002021 -1286.114208 -1184.715657 2008 gdb_2009 O=CC12CC(C1)C2 5.74265 2.083740 2.026120 2.7400 62.46 -0.2461 -0.0278 0.2183 691.0499 0.125734 -308.475489 -308.469386 -308.468442 -308.505736 22.871 -1460.899938 -1470.402307 -1478.700486 -1362.250503 2009 gdb_2010 O=CC12CC(C1)O2 5.93688 2.137990 2.092020 2.2231 54.87 -0.2522 -0.0431 0.2091 652.3392 0.100545 -344.385047 -344.378878 -344.377934 -344.416181 22.114 -1267.813536 -1275.496756 -1282.608943 -1182.835640 2010 gdb_2011 O=CC12CN(C1)C2 6.06376 2.069320 2.010930 1.7059 58.35 -0.2297 -0.0392 0.1905 676.2470 0.114069 -324.495988 -324.489969 -324.489025 -324.526253 22.096 -1325.159073 -1333.824973 -1341.530156 -1232.898308 2011 gdb_2012 CCC12CC(C1)C2 5.18386 1.990810 1.915310 0.2264 71.65 -0.2866 0.0912 0.3778 784.7641 0.172823 -273.743311 -273.736471 -273.735527 -273.774027 26.710 -1764.951266 -1777.545999 -1788.216162 -1640.110233 2012 gdb_2013 CCC12CC(C1)O2 5.36199 2.100730 2.008970 1.7381 64.35 -0.2308 0.0933 0.3241 734.8427 0.148106 -309.658574 -309.651808 -309.650863 -309.689207 25.842 -1575.444803 -1586.308239 -1595.791783 -1463.666625 2013 gdb_2014 CCC12CN(C1)C2 5.43677 1.979450 1.902090 2.0193 67.67 -0.2238 0.0776 0.3015 769.9586 0.161268 -289.766576 -289.759826 -289.758882 -289.797320 25.879 -1630.946092 -1642.708120 -1652.785287 -1512.500003 2014 gdb_2015 COC12CC(C1)C2 5.40232 2.152720 2.081480 1.0894 64.62 -0.2482 0.0959 0.3441 715.9322 0.149106 -309.661518 -309.654982 -309.654038 -309.691913 25.083 -1577.292190 -1588.299953 -1597.784124 -1465.364664 2015 gdb_2016 COC12CN(C1)C2 5.66943 2.139180 2.066630 1.7476 60.99 -0.2430 0.0781 0.3211 701.4155 0.137544 -325.687098 -325.680635 -325.679691 -325.717535 24.235 -1444.739699 -1454.904089 -1463.795264 -1339.215903 2016 gdb_2017 OCC12CC(C1)C2 5.35352 2.037950 1.959080 1.3849 64.86 -0.2638 0.0744 0.3382 733.8702 0.149398 -309.662433 -309.655798 -309.654854 -309.692957 25.419 -1577.866360 -1588.812000 -1598.296171 -1466.019784 2017 gdb_2018 OCC12CC(C1)O2 5.50883 2.168490 2.075860 2.0858 57.13 -0.2433 0.0763 0.3196 679.9535 0.125078 -345.579201 -345.572843 -345.571899 -345.609389 24.234 -1389.304298 -1398.646025 -1406.944204 -1290.361817 2018 gdb_2019 OCC12CN(C1)C2 5.62052 2.026890 1.946420 2.9770 60.90 -0.2247 0.0665 0.2913 718.6605 0.137845 -325.685245 -325.678707 -325.677763 -325.715786 24.584 -1443.576924 -1453.694252 -1462.585427 -1338.118389 2019 gdb_2020 N=C1CC2(CC2)O1 7.80016 1.900680 1.764530 2.6952 59.69 -0.2499 0.0278 0.2777 728.0368 0.113588 -324.558989 -324.552833 -324.551889 -324.588867 23.568 -1364.692768 -1373.272699 -1380.977882 -1272.189156 2020 gdb_2021 C1CC12CC(=O)C2 7.33597 1.775930 1.647990 2.7568 61.69 -0.2414 -0.0207 0.2208 769.4955 0.124057 -308.511094 -308.504529 -308.503585 -308.542113 24.802 -1483.242396 -1492.454855 -1500.753034 -1385.077398 2021 gdb_2022 C1CC12CC(=O)N2 7.88001 1.821320 1.699260 3.7355 58.95 -0.2402 0.0366 0.2768 740.9905 0.113406 -324.580266 -324.573809 -324.572865 -324.610643 24.278 -1378.044277 -1386.435327 -1394.140510 -1285.853792 2022 gdb_2023 C1CC12CC(=O)O2 7.89837 1.906480 1.774640 4.0360 54.55 -0.2756 0.0098 0.2854 708.1423 0.101585 -344.463502 -344.457523 -344.456579 -344.493247 22.537 -1317.044755 -1324.847202 -1331.959389 -1231.195248 2023 gdb_2024 C1C(=O)CC12CN2 7.59876 1.793730 1.660310 2.5522 58.10 -0.2424 -0.0260 0.2165 746.2553 0.112831 -324.551800 -324.545426 -324.544482 -324.582384 23.914 -1360.181606 -1368.624739 -1376.329922 -1268.121015 2024 gdb_2025 C1C(=O)CC12CO2 7.85263 1.803910 1.665320 2.1500 54.39 -0.2480 -0.0309 0.2171 728.8313 0.099981 -344.434438 -344.428180 -344.427235 -344.464832 23.226 -1298.806833 -1306.434205 -1313.545764 -1213.364580 2025 gdb_2026 CC1CC2(C1)CC2 6.69181 1.657910 1.577160 0.2114 72.09 -0.2599 0.0919 0.3518 873.4104 0.171912 -273.764673 -273.757455 -273.756511 -273.795635 28.048 -1778.356113 -1790.713648 -1801.383811 -1653.669448 2026 gdb_2027 CC1CC2(CC2)O1 6.56132 1.820950 1.751140 1.5529 64.82 -0.2227 0.0868 0.3096 795.7389 0.147643 -309.691365 -309.684336 -309.683392 -309.722400 26.682 -1596.021451 -1606.719852 -1616.204023 -1484.495531 2027 gdb_2028 CC1CC2(CO2)C1 7.10062 1.681600 1.591800 1.9269 64.62 -0.2566 0.0786 0.3352 831.7555 0.147951 -309.691463 -309.684523 -309.683579 -309.722221 26.403 -1596.082947 -1606.837196 -1616.321367 -1484.383207 2028 gdb_2029 CN1CC2(C1)CN2 7.35255 1.740790 1.644990 1.9136 65.74 -0.2111 0.0771 0.2882 811.8362 0.148880 -305.838224 -305.831278 -305.830334 -305.868914 26.104 -1527.301685 -1538.051542 -1547.535713 -1415.199085 2029 gdb_2030 CN1CC2(C1)CO2 7.58010 1.752760 1.650570 2.3196 61.97 -0.2155 0.0814 0.2969 793.8334 0.136024 -325.721011 -325.714150 -325.713206 -325.751678 25.420 -1466.020411 -1475.935053 -1484.826229 -1360.640942 2030 gdb_2031 C1CC12CC(C2)O 6.95286 1.667760 1.588100 1.3878 64.49 -0.2562 0.0794 0.3356 822.7533 0.148418 -309.689410 -309.682493 -309.681548 -309.720043 26.842 -1594.794671 -1605.563353 -1615.046896 -1483.016493 2031 gdb_2032 OC1CC2(CN2)C1 7.17717 1.681700 1.596930 1.2634 60.86 -0.2419 0.0757 0.3175 799.6855 0.137180 -325.731549 -325.724788 -325.723843 -325.762090 25.948 -1472.633101 -1482.610494 -1491.501042 -1367.174566 2032 gdb_2033 OC1CC2(CO2)C1 7.37418 1.690020 1.601350 0.6604 57.07 -0.2567 0.0696 0.3262 782.2759 0.124334 -345.615042 -345.608376 -345.607431 -345.645545 25.253 -1411.794849 -1420.943302 -1429.240854 -1313.050032 2033 gdb_2034 CC1(C)CC2CC12 4.21789 2.424610 2.156480 0.2210 70.62 -0.2499 0.0907 0.3406 731.4611 0.171706 -273.762561 -273.755461 -273.754517 -273.792799 28.402 -1777.030814 -1789.462395 -1800.132558 -1651.889832 2034 gdb_2035 CC1(C)CC2NC12 4.27598 2.477310 2.193040 1.5782 67.38 -0.2250 0.0879 0.3129 708.1312 0.160203 -289.802108 -289.795116 -289.794172 -289.832282 27.698 -1653.242742 -1664.852913 -1674.930080 -1534.438973 2035 gdb_2036 CC1(C)CC2OC12 4.31980 2.506730 2.217100 1.8126 63.30 -0.2495 0.0875 0.3370 689.5641 0.147343 -309.686348 -309.679417 -309.678472 -309.716532 27.007 -1592.873238 -1603.633135 -1613.116679 -1480.813308 2036 gdb_2037 CC1(C)CN2CC12 4.38412 2.449680 2.166140 1.6470 66.82 -0.2290 0.0814 0.3104 711.3698 0.160172 -289.799552 -289.792565 -289.791621 -289.829761 27.458 -1651.638829 -1663.252138 -1673.329305 -1532.857022 2037 gdb_2038 CC1(C)OC2CC12 4.47052 2.547490 2.254870 1.5845 63.49 -0.2303 0.0903 0.3206 684.2127 0.147140 -309.685148 -309.678177 -309.677232 -309.715353 27.226 -1592.120227 -1602.855024 -1612.338567 -1480.073475 2038 gdb_2039 CC1(O)CC2CC12 4.38768 2.460160 2.205300 1.1329 63.59 -0.2432 0.0776 0.3208 689.5260 0.147800 -309.689595 -309.682688 -309.681743 -309.719705 27.390 -1594.910760 -1605.685717 -1615.169260 -1482.804395 2039 gdb_2040 CC1(O)CC2NC12 4.43951 2.517450 2.245400 0.6162 60.27 -0.2287 0.0763 0.3049 665.9303 0.136350 -325.728744 -325.721940 -325.720996 -325.758796 26.681 -1470.872938 -1480.823349 -1489.714524 -1365.107551 2040 gdb_2041 CC1(O)CC2OC12 4.48153 2.550770 2.272500 1.8127 56.28 -0.2542 0.0708 0.3250 647.2123 0.123495 -345.612220 -345.605480 -345.604536 -345.642279 25.975 -1410.024018 -1419.126036 -1427.424215 -1311.000588 2041 gdb_2042 CC1(O)CN2CC12 4.57056 2.482900 2.217240 2.5510 59.86 -0.2286 0.0684 0.2970 669.6086 0.136195 -325.725266 -325.718471 -325.717527 -325.755329 26.471 -1468.690462 -1478.646520 -1487.537695 -1362.931978 2042 gdb_2043 CC1(C)C2CC1C2 4.11966 2.815420 2.133610 0.1122 71.50 -0.2809 0.0939 0.3748 710.3744 0.172378 -273.732431 -273.725484 -273.724540 -273.762930 27.483 -1758.123968 -1770.651558 -1781.321721 -1633.146766 2043 gdb_2044 CC1(C)C2CC1O2 4.21553 2.907090 2.164600 1.8593 64.10 -0.2346 0.0917 0.3264 674.4208 0.147654 -309.649998 -309.643260 -309.642316 -309.680057 26.489 -1570.063286 -1580.944292 -1590.428463 -1457.924918 2044 gdb_2045 CC1(O)C2CC1C2 4.27060 2.918060 2.216660 1.3896 64.29 -0.2543 0.0767 0.3310 662.4966 0.148719 -309.665941 -309.659399 -309.658455 -309.695711 26.324 -1580.067662 -1591.071660 -1600.555831 -1467.747944 2045 gdb_2046 CC1(O)C2CC1O2 4.43277 2.977190 2.238880 1.8302 56.75 -0.2535 0.0765 0.3299 628.3097 0.124520 -345.584667 -345.578458 -345.577514 -345.614261 24.690 -1392.734263 -1402.169488 -1410.467667 -1293.419041 2046 gdb_2047 CC1(C)C2CCC12 4.57259 2.291360 2.052520 0.1541 71.16 -0.2467 0.0925 0.3392 749.1991 0.171906 -273.761263 -273.754066 -273.753122 -273.791677 28.321 -1776.216308 -1788.587020 -1799.257183 -1651.185767 2047 gdb_2048 CC1(C)C2COC12 4.79475 2.377050 2.097270 1.6459 63.89 -0.2293 0.0827 0.3120 705.0097 0.147821 -309.677276 -309.670313 -309.669369 -309.707558 26.755 -1587.180477 -1597.920293 -1607.404464 -1475.182043 2048 gdb_2049 CC1(O)C2CCC12 4.69817 2.327600 2.093720 1.2976 63.82 -0.2406 0.0769 0.3175 705.5747 0.148147 -309.685140 -309.678225 -309.677281 -309.715279 27.236 -1592.115207 -1602.885144 -1612.369315 -1480.027040 2049 gdb_2050 CC1(O)C2COC12 4.92511 2.418290 2.138850 0.6499 56.56 -0.2247 0.0704 0.2951 661.6892 0.124062 -345.599912 -345.593248 -345.592304 -345.629910 25.635 -1402.300637 -1411.450346 -1419.748525 -1303.238929 2050 gdb_2051 N=C1CC=CCO1 4.93725 2.704480 1.815240 3.1864 60.36 -0.2516 0.0079 0.2595 678.3845 0.114916 -324.592221 -324.585863 -324.584919 -324.623470 22.802 -1385.546147 -1393.999321 -1401.704504 -1293.902850 2051 gdb_2052 C1C=CCNC1=O 4.94479 2.627050 1.752180 3.6605 59.44 -0.2391 0.0138 0.2529 688.8863 0.115751 -324.624318 -324.618091 -324.617147 -324.654770 22.853 -1405.687303 -1414.222681 -1421.927864 -1313.543882 2052 gdb_2053 C1C=CCOC1=O 5.00787 2.703440 1.794080 4.2092 55.68 -0.2625 0.0034 0.2659 666.0868 0.102698 -344.494711 -344.488505 -344.487561 -344.525889 21.890 -1336.628683 -1344.288685 -1351.400872 -1251.678397 2053 gdb_2054 C1CC(=O)CC=C1 4.46379 2.630200 1.800770 2.7361 62.18 -0.2363 -0.0119 0.2244 701.2872 0.126398 -308.555419 -308.549155 -308.548211 -308.585690 23.581 -1511.056732 -1520.458072 -1528.756251 -1412.422358 2054 gdb_2055 C1CC(=O)NC=C1 5.00017 2.635870 1.804440 3.0176 59.72 -0.2173 -0.0032 0.2141 677.4868 0.116017 -324.630221 -324.624197 -324.623253 -324.660011 22.914 -1409.391489 -1418.054251 -1425.759434 -1316.832657 2055 gdb_2056 C1CN=COC1=O 5.31130 2.741990 1.909340 2.1195 51.04 -0.2799 -0.0294 0.2506 626.1609 0.091807 -360.559076 -360.553410 -360.552466 -360.588698 20.591 -1228.414128 -1235.523805 -1242.042996 -1148.864813 2056 gdb_2057 C1C(=O)COC=N1 5.04747 2.725620 1.820820 1.3859 50.90 -0.2421 -0.0374 0.2046 641.4597 0.090725 -360.532510 -360.526350 -360.525406 -360.563693 21.157 -1211.743724 -1218.543412 -1225.062603 -1133.173950 2057 gdb_2058 C1C=CNC(=O)O1 5.45422 2.799800 1.898430 4.3332 52.29 -0.2291 -0.0021 0.2271 625.7856 0.092239 -360.560766 -360.554947 -360.554003 -360.590550 21.220 -1229.474619 -1236.488287 -1243.007478 -1150.026959 2058 gdb_2059 C1C=CNC(=O)N1 5.28819 2.728030 1.823530 3.2433 55.98 -0.2111 0.0137 0.2248 654.0449 0.104681 -340.689515 -340.683243 -340.682299 -340.720150 22.658 -1297.994836 -1305.612796 -1312.724983 -1212.343623 2059 gdb_2060 C1CC=CC(=O)C1 4.77039 2.532400 1.749130 3.6663 63.69 -0.2353 -0.0468 0.1885 710.3459 0.127016 -308.561301 -308.555191 -308.554247 -308.591213 23.302 -1514.747740 -1524.245716 -1532.543895 -1415.888090 2060 gdb_2061 C1CNC=CC1=O 5.08178 2.568640 1.783970 5.2635 61.46 -0.2163 -0.0262 0.1900 680.7687 0.116178 -324.614891 -324.608887 -324.607943 -324.644572 22.885 -1399.771776 -1408.447088 -1416.152271 -1307.144545 2061 gdb_2062 C1C=CC(=O)CN1 4.91161 2.593240 1.787440 3.2258 59.95 -0.2164 -0.0521 0.1643 682.8781 0.115692 -324.595399 -324.589355 -324.588411 -324.625302 22.725 -1387.540371 -1396.190582 -1403.895765 -1295.052447 2062 gdb_2063 C1C=CC(=O)CO1 5.05677 2.649690 1.815600 3.3389 56.89 -0.2363 -0.0578 0.1785 661.6860 0.102711 -344.472090 -344.466173 -344.465228 -344.501882 21.838 -1322.433802 -1330.275154 -1337.386714 -1236.613789 2063 gdb_2064 C1CNC(=O)C=C1 5.05880 2.615750 1.798210 4.1750 59.88 -0.2393 -0.0314 0.2079 680.8172 0.116370 -324.625415 -324.619449 -324.618505 -324.655101 22.623 -1406.375681 -1415.074838 -1422.780021 -1313.751587 2064 gdb_2065 C1COC(=O)C=C1 5.15103 2.695830 1.855650 4.8544 56.21 -0.2631 -0.0462 0.2169 655.2364 0.103662 -344.499155 -344.493387 -344.492443 -344.528741 21.473 -1339.417333 -1347.352184 -1354.464371 -1253.468053 2065 gdb_2066 N=C1CCCCO1 4.58056 2.564960 1.775580 3.2084 62.03 -0.2539 0.0233 0.2772 719.9280 0.139522 -325.801905 -325.795581 -325.794637 -325.832153 23.991 -1516.782124 -1527.033739 -1535.924914 -1411.139729 2066 gdb_2067 N=C1CCOCO1 5.00499 2.622110 1.842410 2.0038 54.75 -0.2642 0.0132 0.2774 669.8514 0.115801 -361.723620 -361.717616 -361.716672 -361.753597 22.244 -1331.324349 -1339.999034 -1347.704217 -1238.626837 2067 gdb_2068 N=C1CNCCO1 4.71747 2.616960 1.805290 2.9432 58.62 -0.2305 0.0196 0.2502 694.2673 0.128248 -341.836780 -341.830553 -341.829608 -341.866969 23.356 -1390.062329 -1399.485632 -1407.783184 -1290.760285 2068 gdb_2069 N=C1COCCO1 4.86085 2.670400 1.833430 2.8881 55.28 -0.2564 0.0168 0.2732 672.6732 0.115419 -361.714679 -361.708584 -361.707639 -361.744774 22.477 -1325.713791 -1334.331373 -1342.035928 -1233.090326 2069 gdb_2070 N=C1OCCCO1 4.99993 2.689850 1.854580 4.8303 55.52 -0.2435 0.0454 0.2889 670.7463 0.115499 -361.726913 -361.720737 -361.719793 -361.757362 22.436 -1333.390737 -1341.957489 -1349.662672 -1240.989409 2070 gdb_2071 C1CCC(=O)CC1 4.19397 2.481880 1.738720 3.0080 63.87 -0.2332 -0.0094 0.2238 747.4134 0.150525 -309.764115 -309.757612 -309.756668 -309.794500 24.961 -1641.672731 -1652.701201 -1662.185372 -1529.738930 2071 gdb_2072 C1CCNC(=O)C1 4.58293 2.483420 1.721120 3.8712 60.93 -0.2344 0.0337 0.2681 730.3506 0.140017 -325.831718 -325.825313 -325.824368 -325.862070 24.210 -1535.490050 -1545.690836 -1554.581384 -1429.912916 2072 gdb_2073 C1CCOC(=O)C1 4.65567 2.547440 1.761790 4.4766 57.07 -0.2574 0.0139 0.2713 707.0969 0.127170 -345.703157 -345.696903 -345.695959 -345.733480 23.189 -1467.087804 -1476.494792 -1484.792971 -1368.230036 2073 gdb_2074 C1CC(=O)CNC1 4.31465 2.534140 1.769310 2.5308 60.57 -0.2122 -0.0149 0.1973 721.1196 0.139234 -325.798735 -325.792308 -325.791364 -325.829108 24.367 -1514.792921 -1524.979902 -1533.871077 -1409.228964 2074 gdb_2075 C1CC(=O)COC1 4.49447 2.555370 1.768190 2.8725 57.08 -0.2324 -0.0213 0.2111 704.6324 0.126251 -345.676243 -345.669923 -345.668979 -345.706559 23.540 -1450.199027 -1459.564599 -1467.862778 -1351.336866 2075 gdb_2076 C1COCCC1=O 4.56213 2.526130 1.798000 1.6996 57.21 -0.2422 -0.0179 0.2243 697.6287 0.126637 -345.680086 -345.673864 -345.672920 -345.710251 23.335 -1452.610544 -1462.037612 -1470.335791 -1353.653630 2076 gdb_2077 C1COCOC1=O 5.08738 2.608570 1.829930 3.5055 49.93 -0.2687 0.0033 0.2721 656.8586 0.103425 -381.624381 -381.618434 -381.617490 -381.654462 21.446 -1281.321922 -1289.143822 -1296.256009 -1195.427235 2077 gdb_2078 C1CNC(=O)CN1 4.74903 2.563990 1.767200 3.9574 57.81 -0.2288 0.0339 0.2627 700.0563 0.128749 -341.867094 -341.860853 -341.859909 -341.897222 23.479 -1409.084637 -1418.499155 -1426.797334 -1309.744315 2078 gdb_2079 C1COC(=O)CN1 4.76846 2.611310 1.800810 3.9300 53.53 -0.2295 0.0112 0.2407 679.5704 0.115865 -361.738091 -361.731932 -361.730988 -361.768320 22.587 -1340.405032 -1348.982453 -1356.687636 -1247.865652 2079 gdb_2080 C1COCC(=O)N1 4.82666 2.606320 1.795820 3.6296 54.11 -0.2373 0.0272 0.2644 678.7849 0.115901 -361.745138 -361.738977 -361.738033 -361.775241 22.737 -1344.827088 -1353.403254 -1361.108437 -1252.208642 2080 gdb_2081 C1COC(=O)CO1 4.88769 2.677850 1.839940 3.6199 50.34 -0.2559 0.0060 0.2619 655.8257 0.103073 -381.616196 -381.610192 -381.609248 -381.646271 21.652 -1276.185761 -1283.971893 -1291.084080 -1190.287309 2081 gdb_2082 C1C(=O)COCO1 4.77048 2.663710 1.816450 1.9882 49.73 -0.2417 -0.0343 0.2074 658.5511 0.102319 -381.594735 -381.588656 -381.587712 -381.624962 21.900 -1262.718790 -1270.457859 -1277.570046 -1176.915720 2082 gdb_2083 C1CNC(=O)NC1 4.83703 2.575530 1.776790 4.2037 57.50 -0.2353 0.0609 0.2962 698.4414 0.128893 -341.890999 -341.884586 -341.883641 -341.921343 23.871 -1424.085240 -1433.391826 -1441.689377 -1324.880459 2083 gdb_2084 C1CNC(=O)OC1 4.93782 2.638980 1.831140 5.2582 53.93 -0.2506 0.0572 0.3078 673.8036 0.116324 -361.764881 -361.758682 -361.757738 -361.795214 22.564 -1357.215998 -1365.768318 -1373.473501 -1264.741879 2084 gdb_2085 C1COC(=O)OC1 5.03048 2.702640 1.872280 5.7583 50.52 -0.2791 0.0416 0.3207 652.3257 0.103543 -381.635659 -381.629670 -381.628726 -381.665914 21.338 -1288.398969 -1296.194513 -1303.306700 -1202.613468 2085 gdb_2086 CC1=CCCCC1 4.48153 2.252260 1.610410 0.2220 73.60 -0.2250 0.0364 0.2614 825.6757 0.173548 -273.815873 -273.808831 -273.807887 -273.846486 27.335 -1810.484574 -1822.952551 -1833.622714 -1685.578908 2086 gdb_2087 CC1=CCCOC1 4.72713 2.356090 1.678370 1.2361 66.67 -0.2346 0.0278 0.2624 771.7952 0.149475 -309.731402 -309.724564 -309.723620 -309.761891 25.817 -1621.145029 -1631.963284 -1641.447455 -1509.276489 2087 gdb_2088 CC1=CCOCC1 4.89474 2.285040 1.659330 1.3615 66.71 -0.2335 0.0285 0.2619 776.2680 0.149503 -309.731536 -309.724731 -309.723786 -309.761997 25.760 -1621.229115 -1632.068078 -1641.551621 -1509.343005 2088 gdb_2089 CC1=NCCCO1 4.89946 2.498230 1.772060 1.8010 62.09 -0.2380 0.0338 0.2718 732.4653 0.138387 -325.804486 -325.797758 -325.796814 -325.835036 24.813 -1518.401725 -1528.399826 -1537.291001 -1412.948838 2089 gdb_2090 CC1CC=CCO1 4.72979 2.473600 1.733870 1.0730 65.75 -0.2415 0.0257 0.2671 750.2400 0.149376 -309.730988 -309.724260 -309.723316 -309.761296 25.763 -1620.885240 -1631.772521 -1641.256692 -1508.903121 2090 gdb_2091 CC1CCC=CC1 4.48514 2.297560 1.632350 0.2145 72.41 -0.2345 0.0336 0.2680 810.4840 0.173584 -273.811544 -273.804595 -273.803650 -273.842014 27.209 -1807.768088 -1820.294422 -1830.963958 -1682.772688 2091 gdb_2092 CC1CCN=CO1 4.99093 2.468020 1.767130 2.3425 61.28 -0.2445 0.0291 0.2735 725.1763 0.138646 -325.800095 -325.793566 -325.792622 -325.830351 24.515 -1515.646333 -1525.769308 -1534.660483 -1410.008958 2092 gdb_2093 CC1COC=NC1 4.91506 2.438860 1.737500 2.2593 60.82 -0.2443 0.0284 0.2727 729.9612 0.138772 -325.795649 -325.789053 -325.788109 -325.825979 24.495 -1512.856428 -1522.937360 -1531.828535 -1407.265489 2093 gdb_2094 OC1CCC=CC1 4.58527 2.357680 1.661590 1.2291 65.22 -0.2402 0.0281 0.2682 759.6367 0.150157 -309.736085 -309.729411 -309.728467 -309.766319 25.975 -1624.083653 -1635.004820 -1644.488991 -1512.055099 2094 gdb_2095 OC1COC=NC1 5.03136 2.501390 1.768590 2.5699 53.87 -0.2494 0.0238 0.2733 681.2488 0.115197 -361.717469 -361.711126 -361.710182 -361.747585 23.335 -1327.464542 -1335.926500 -1343.631683 -1234.854253 2095 gdb_2096 CC1CCCC=C1 4.48415 2.285220 1.660680 0.2528 72.85 -0.2348 0.0303 0.2651 808.9754 0.173791 -273.810780 -273.803865 -273.802921 -273.841271 27.117 -1807.288671 -1819.836341 -1830.506504 -1682.306448 2096 gdb_2097 CC1CCOC=N1 4.99951 2.425170 1.764350 2.0936 61.38 -0.2451 0.0263 0.2714 727.8349 0.138785 -325.797425 -325.790917 -325.789972 -325.827699 24.452 -1513.970884 -1524.107037 -1532.997584 -1408.344804 2097 gdb_2098 CC1COCC=C1 4.77072 2.379900 1.727250 1.1795 65.89 -0.2429 0.0220 0.2649 756.3179 0.149678 -309.726244 -309.719536 -309.718592 -309.756595 25.614 -1617.908337 -1628.808169 -1638.292340 -1505.953202 2098 gdb_2099 CC1OCCC=C1 4.66269 2.472280 1.787310 1.0674 66.19 -0.2424 0.0227 0.2651 745.1739 0.149606 -309.730329 -309.723647 -309.722702 -309.760656 25.653 -1620.471711 -1631.387858 -1640.871402 -1508.501516 2099 gdb_2100 OC1CCCC=C1 4.58846 2.320320 1.681730 1.7620 65.34 -0.2416 0.0165 0.2581 761.2575 0.150411 -309.735245 -309.728618 -309.727674 -309.765479 25.872 -1623.556546 -1634.507205 -1643.991376 -1511.527991 2100 gdb_2101 OC1COCC=C1 4.87456 2.442310 1.758450 1.8373 58.54 -0.2514 0.0148 0.2662 707.5345 0.125967 -345.647670 -345.641106 -345.640162 -345.677965 24.563 -1432.269212 -1441.481672 -1449.779851 -1333.393874 2101 gdb_2102 CC1CCCCC1 4.18988 2.171390 1.577300 0.0830 74.12 -0.2876 0.0864 0.3740 861.7683 0.197495 -275.020322 -275.013135 -275.012191 -275.050946 28.642 -1938.435542 -1952.589635 -1964.445790 -1800.165816 2102 gdb_2103 CC1CCCCO1 4.41481 2.323420 1.673360 1.2016 67.56 -0.2416 0.0898 0.3314 800.6113 0.173543 -310.941319 -310.934382 -310.933438 -310.971767 27.113 -1752.527215 -1765.060453 -1775.730616 -1627.261986 2103 gdb_2104 CC1CCCOC1 4.40540 2.269350 1.644070 1.3076 67.21 -0.2418 0.0872 0.3290 806.8068 0.173650 -310.937295 -310.930341 -310.929397 -310.967783 27.049 -1750.002119 -1762.524689 -1773.194852 -1624.761991 2104 gdb_2105 CC1CCOCC1 4.53820 2.206720 1.627760 1.3187 67.35 -0.2438 0.0890 0.3328 810.7070 0.173694 -310.937414 -310.930499 -310.929555 -310.967853 26.989 -1750.076793 -1762.623835 -1773.293998 -1624.805916 2105 gdb_2106 CC1CCOCO1 4.80044 2.367810 1.731840 1.8160 60.29 -0.2584 0.0927 0.3510 749.9130 0.149950 -346.864282 -346.857670 -346.856726 -346.894499 25.304 -1567.852572 -1578.812016 -1588.296188 -1455.557326 2106 gdb_2107 CC1COCCO1 4.64947 2.420770 1.740720 0.1906 60.74 -0.2330 0.0960 0.3290 748.2453 0.149652 -346.856186 -346.849489 -346.848544 -346.886477 25.530 -1562.772259 -1573.678365 -1583.161909 -1450.523449 2107 gdb_2108 CC1COCOC1 4.65835 2.370450 1.714840 1.8636 59.82 -0.2568 0.0839 0.3408 752.9165 0.150133 -346.859945 -346.853304 -346.852360 -346.890219 25.234 -1565.131065 -1576.072312 -1585.556483 -1452.871588 2108 gdb_2109 CC1OCCCO1 4.65492 2.496850 1.778360 1.5854 60.54 -0.2564 0.0933 0.3497 740.5091 0.149782 -346.867442 -346.860807 -346.859863 -346.897653 25.428 -1569.835500 -1580.780512 -1590.264683 -1457.536490 2109 gdb_2110 C1CCC(CC1)O 4.27689 2.224250 1.603830 1.4344 66.90 -0.2575 0.0809 0.3384 810.0618 0.174115 -310.945132 -310.938220 -310.937276 -310.975523 27.400 -1754.919907 -1767.468832 -1778.138995 -1629.618910 2110 gdb_2111 OC1CCCOC1 4.50033 2.323720 1.671930 0.3203 60.03 -0.2421 0.0714 0.3136 756.4070 0.150255 -346.860694 -346.854023 -346.853079 -346.890929 25.811 -1565.601070 -1576.523491 -1586.007662 -1453.317119 2111 gdb_2112 C1COCCC1O 4.64427 2.258280 1.654900 1.7486 60.22 -0.2494 0.0785 0.3279 759.6757 0.150250 -346.861640 -346.854990 -346.854046 -346.891859 25.765 -1566.194693 -1577.130292 -1586.614463 -1453.900702 2112 gdb_2113 C1C(COCO1)O 4.75521 2.432390 1.746280 1.4810 52.73 -0.2540 0.0609 0.3149 703.2478 0.126632 -382.781841 -382.775430 -382.774486 -382.811922 24.080 -1379.786869 -1389.094710 -1397.392890 -1280.521221 2113 gdb_2114 N=C1NC=CC1=O 3.91083 3.650970 1.888220 6.2660 55.90 -0.2342 -0.0785 0.1557 613.3805 0.079509 -339.464024 -339.457958 -339.457014 -339.494474 21.536 -1156.839824 -1162.809945 -1168.736140 -1084.443484 2114 gdb_2115 C1C=CC(=O)C1=O 3.83508 3.466330 1.841320 4.9769 53.59 -0.2347 -0.0951 0.1396 628.4655 0.078667 -343.291812 -343.286071 -343.285127 -343.321538 20.753 -1209.650354 -1215.825043 -1221.751238 -1137.159887 2115 gdb_2116 C1=CNC(=O)C1=O 3.88860 3.700760 1.896180 5.7018 50.30 -0.2435 -0.0954 0.1480 597.8913 0.067637 -359.362011 -359.356349 -359.355405 -359.391483 20.461 -1105.096687 -1110.431769 -1115.764968 -1038.824207 2116 gdb_2117 N=C1NCCC1=O 3.75679 3.263200 1.795250 5.6629 56.69 -0.2387 -0.0521 0.1866 668.1231 0.103416 -340.663148 -340.656855 -340.655911 -340.693538 22.866 -1281.449307 -1289.054088 -1296.166275 -1195.644353 2117 gdb_2118 N=C1OCCC1=O 3.73625 3.389270 1.828340 4.5026 52.59 -0.2588 -0.0695 0.1893 647.0257 0.090979 -360.539944 -360.533906 -360.532962 -360.570233 21.503 -1216.408626 -1223.284870 -1229.804061 -1137.277859 2118 gdb_2119 N=C1OCOC1=N 3.82303 3.663530 1.893730 4.0922 50.67 -0.2827 -0.0445 0.2383 615.5202 0.079912 -376.586976 -376.581189 -376.580245 -376.616933 20.369 -1097.317458 -1103.462026 -1109.388221 -1024.355732 2119 gdb_2120 N=C1OCOC1=O 3.86078 3.689650 1.909990 4.5755 45.70 -0.2906 -0.0619 0.2287 598.0989 0.067909 -396.486664 -396.481088 -396.480144 -396.516349 19.388 -1046.641714 -1052.030134 -1057.363333 -980.246869 2120 gdb_2121 C1CC(=O)C(=O)C1 3.62739 3.168690 1.773080 4.5164 53.99 -0.2314 -0.0880 0.1434 677.7872 0.101832 -344.494043 -344.487816 -344.486872 -344.524385 22.671 -1336.209507 -1343.856332 -1350.968519 -1250.734624 2121 gdb_2122 C1CNC(=O)C1=O 3.74569 3.295250 1.793370 5.8034 51.44 -0.2353 -0.0628 0.1725 653.6291 0.091335 -360.566272 -360.560021 -360.559077 -360.597466 21.816 -1232.929683 -1239.672267 -1246.191458 -1154.366811 2122 gdb_2123 C1COC(=O)C1=O 3.75597 3.411380 1.836220 5.1237 47.22 -0.2572 -0.0850 0.1722 631.3048 0.078793 -380.438011 -380.432067 -380.431123 -380.468406 20.617 -1164.715690 -1170.762367 -1176.688562 -1092.389003 2123 gdb_2124 C1C(=O)C(=O)CN1 3.68913 3.236240 1.804820 3.3467 50.70 -0.2199 -0.0939 0.1260 652.3785 0.090604 -360.526225 -360.520067 -360.519123 -360.556546 21.993 -1207.799830 -1214.600773 -1221.119964 -1128.689143 2124 gdb_2125 C1C(=O)C(=O)CO1 3.76356 3.276490 1.808030 2.8741 47.43 -0.2394 -0.1040 0.1354 636.5783 0.077504 -380.402442 -380.396375 -380.395431 -380.432716 21.156 -1142.395822 -1148.365315 -1154.291510 -1069.993206 2125 gdb_2126 C1OC(=O)C(=O)O1 3.86814 3.729850 1.922530 4.3657 40.67 -0.2903 -0.0799 0.2104 581.7938 0.055819 -416.384141 -416.378737 -416.377793 -416.413665 18.463 -994.578547 -999.186346 -1003.926549 -934.820238 2126 gdb_2127 CC1=C(CCC1)C 3.28125 2.793980 1.591240 0.1455 74.71 -0.2147 0.0398 0.2545 832.4164 0.171823 -273.817328 -273.809525 -273.808581 -273.848900 28.838 -1811.397600 -1823.388042 -1834.058205 -1687.093715 2127 gdb_2128 CC1=C(COC1)C 3.38695 2.883210 1.620070 1.9433 67.72 -0.2197 0.0289 0.2486 788.4330 0.147601 -309.734862 -309.727156 -309.726212 -309.766587 27.288 -1623.316210 -1633.589787 -1643.073958 -1512.223271 2128 gdb_2129 CC1=CCCC1=O 3.80994 2.940520 1.711800 3.1894 64.18 -0.2347 -0.0368 0.1980 728.6143 0.125279 -308.569129 -308.562215 -308.561270 -308.600271 24.789 -1519.659881 -1528.653340 -1536.950891 -1421.572066 2129 gdb_2130 CC1=CCNC1=O 3.89038 3.110250 1.766150 3.7808 60.24 -0.2407 -0.0171 0.2235 694.9269 0.114234 -324.635136 -324.628295 -324.627351 -324.666086 24.361 -1412.475696 -1420.625783 -1428.330966 -1320.644774 2130 gdb_2131 CC1=CCOC1=N 3.93021 3.137430 1.783230 2.9725 62.02 -0.2417 -0.0216 0.2201 692.0784 0.114427 -324.610150 -324.603684 -324.602740 -324.640433 23.651 -1396.796756 -1405.182159 -1412.887342 -1304.547285 2131 gdb_2132 CC1=CCOC1=O 3.98079 3.151750 1.798270 4.4336 56.43 -0.2672 -0.0359 0.2313 674.4920 0.102242 -344.512001 -344.505657 -344.504713 -344.542299 22.683 -1347.478314 -1355.051720 -1362.163907 -1261.975820 2132 gdb_2133 C1CN=C(C1=O)N 3.90605 3.207930 1.802130 0.6706 56.55 -0.2390 -0.0531 0.1859 665.7831 0.103186 -340.678668 -340.672230 -340.671285 -340.708964 23.681 -1291.188246 -1298.702039 -1305.813599 -1205.324307 2133 gdb_2134 CC1C=CCC1=O 3.56670 3.156930 1.816700 2.4921 62.01 -0.2390 -0.0164 0.2226 702.6276 0.124973 -308.554162 -308.547460 -308.546516 -308.584952 24.742 -1510.267953 -1519.394444 -1527.692623 -1411.959256 2134 gdb_2135 CC1C=CNC1=O 3.61817 3.355750 1.881540 3.1327 58.59 -0.2159 -0.0013 0.2147 669.0646 0.114340 -324.626187 -324.619644 -324.618699 -324.656496 24.272 -1406.860118 -1415.197202 -1422.901758 -1314.626962 2135 gdb_2136 CC1N=CNC1=N 3.64067 3.434510 1.918030 3.2882 59.65 -0.2315 -0.0035 0.2280 661.0574 0.115146 -320.785074 -320.778523 -320.777578 -320.815432 24.053 -1345.688030 -1354.019467 -1361.724023 -1253.125433 2136 gdb_2137 CC1N=CNC1=O 3.64951 3.479620 1.932800 2.3596 54.48 -0.2463 -0.0165 0.2298 643.2025 0.103170 -340.688787 -340.682490 -340.681546 -340.718918 22.863 -1297.538010 -1305.140281 -1312.252468 -1211.570532 2137 gdb_2138 CC1N=COC1=O 3.64061 3.604020 1.968730 1.6932 50.16 -0.2743 -0.0288 0.2455 624.5080 0.090797 -360.564423 -360.558401 -360.557457 -360.594365 21.509 -1231.769419 -1238.655703 -1245.174894 -1152.420906 2138 gdb_2139 CN1C=CCC1=O 4.02165 3.204050 1.823900 3.1249 59.85 -0.2092 0.0002 0.2094 676.1181 0.114102 -324.623780 -324.617181 -324.616237 -324.654241 23.883 -1405.349704 -1413.651648 -1421.356831 -1313.211930 2139 gdb_2140 CN1C=NCC1=N 4.09161 3.202940 1.837620 1.1166 60.23 -0.2214 -0.0032 0.2182 671.4364 0.115279 -320.782427 -320.775737 -320.774793 -320.813527 23.442 -1344.027014 -1352.271227 -1359.976410 -1251.930028 2140 gdb_2141 CN1C=NCC1=O 4.10218 3.231450 1.849410 2.6121 55.40 -0.2455 -0.0159 0.2296 654.6995 0.103044 -340.684371 -340.677957 -340.677013 -340.714815 22.495 -1294.766930 -1302.295783 -1309.407970 -1208.995862 2141 gdb_2142 OC1C=CCC1=O 3.86703 3.195580 1.853860 2.4801 54.72 -0.2526 -0.0299 0.2227 654.0994 0.101649 -344.475122 -344.468847 -344.467903 -344.505315 23.236 -1324.336409 -1331.953113 -1339.065300 -1238.768027 2142 gdb_2143 OC1C=CNC1=O 3.67216 3.440310 1.881870 4.1278 51.59 -0.2281 -0.0232 0.2049 632.5293 0.090752 -360.542541 -360.536231 -360.535287 -360.572723 23.062 -1218.038267 -1224.743828 -1231.263019 -1138.840356 2143 gdb_2144 CC1CC=CC1=O 3.58218 3.162700 1.812830 3.4370 62.95 -0.2352 -0.0430 0.1922 701.5123 0.125850 -308.561649 -308.555087 -308.554143 -308.592257 24.278 -1514.966113 -1524.180455 -1532.478634 -1416.543209 2144 gdb_2145 CN1CC=CC1=O 4.00040 3.237970 1.830600 4.0357 60.21 -0.2368 -0.0264 0.2104 673.5102 0.114653 -324.624537 -324.618041 -324.617097 -324.654915 23.354 -1405.824728 -1414.191305 -1421.896488 -1313.634871 2145 gdb_2146 OC1CC=CC1=O 3.85814 3.218770 1.847630 3.0757 55.92 -0.2473 -0.0559 0.1914 653.1331 0.102496 -344.484341 -344.478222 -344.477278 -344.514346 22.742 -1330.121415 -1337.836010 -1344.948197 -1244.435061 2146 gdb_2147 CC1C=CCC1O 3.69315 2.832670 1.925400 1.4225 64.97 -0.2450 0.0188 0.2638 717.8522 0.149007 -309.730966 -309.723982 -309.723037 -309.761531 26.867 -1620.871435 -1631.598074 -1641.081617 -1509.050586 2147 gdb_2148 CC1CC=CC1C 3.43018 2.832690 1.815030 0.1293 71.81 -0.2345 0.0292 0.2637 772.1444 0.172517 -273.803873 -273.796580 -273.795636 -273.834701 28.207 -1802.954466 -1815.264938 -1825.935101 -1678.183714 2148 gdb_2149 CC1CC=CC1O 3.55485 2.907760 1.856100 1.6336 64.77 -0.2501 0.0120 0.2621 726.6992 0.149145 -309.731169 -309.724095 -309.723150 -309.761939 26.927 -1620.998819 -1631.668982 -1641.152526 -1509.306610 2149 gdb_2150 CC1OC=NC1C 3.45709 3.249950 1.912660 1.7673 60.21 -0.2442 0.0254 0.2696 698.9116 0.137610 -325.800532 -325.793567 -325.792623 -325.831866 25.468 -1515.920554 -1525.769936 -1534.661111 -1410.959634 2150 gdb_2151 OC1CC=CC1O 3.72100 3.033590 1.934420 1.0376 57.79 -0.2527 0.0085 0.2612 672.6549 0.126112 -345.658313 -345.651648 -345.650704 -345.688964 25.052 -1438.947790 -1448.096872 -1456.395051 -1340.295846 2151 gdb_2152 CC1=CCCC1O 3.50196 2.767470 1.775360 1.4717 66.05 -0.2389 0.0226 0.2615 756.0014 0.148871 -309.737802 -309.730478 -309.729534 -309.769031 27.216 -1625.161086 -1635.674372 -1645.158543 -1513.756903 2152 gdb_2153 CC1CCC=C1C 3.35545 2.798550 1.646190 0.2568 73.44 -0.2239 0.0359 0.2598 813.6284 0.172154 -273.812100 -273.804551 -273.803607 -273.843351 28.522 -1808.116983 -1820.266812 -1830.936975 -1683.611667 2153 gdb_2154 CC1OCC=C1C 3.50778 2.909030 1.747480 1.6775 66.64 -0.2248 0.0252 0.2500 758.3742 0.147907 -309.733829 -309.726430 -309.725486 -309.765125 27.039 -1622.667993 -1633.134216 -1642.618387 -1511.305853 2154 gdb_2155 CC1CCCC1=O 3.52730 2.843000 1.699210 2.7225 63.71 -0.2340 -0.0123 0.2218 760.2550 0.148988 -309.763785 -309.756773 -309.755829 -309.794758 26.250 -1641.465653 -1652.174721 -1661.658892 -1529.900827 2155 gdb_2156 CC1CCNC1=O 3.58744 2.995090 1.745060 3.6540 60.72 -0.2366 0.0370 0.2736 729.3758 0.138754 -325.833945 -325.827092 -325.826148 -325.864649 25.373 -1536.887513 -1546.807175 -1555.698350 -1431.531262 2156 gdb_2157 CC1CCOC1=N 3.40428 3.109140 1.936640 3.0150 61.24 -0.2540 0.0303 0.2843 703.3651 0.138620 -325.805781 -325.799054 -325.798110 -325.836428 24.931 -1519.214349 -1529.213078 -1538.104253 -1413.822330 2157 gdb_2158 CC1CCOC1=O 3.66057 3.052900 1.779110 4.1989 56.53 -0.2629 0.0150 0.2779 707.4326 0.126345 -345.710017 -345.703435 -345.702491 -345.740519 24.047 -1471.392516 -1480.593680 -1488.891859 -1372.647072 2158 gdb_2159 CC1COCC1=O 3.66433 2.933510 1.744320 1.7816 56.75 -0.2424 -0.0247 0.2177 714.6572 0.125000 -345.678211 -345.671405 -345.670461 -345.709025 24.636 -1451.433965 -1460.494567 -1468.792746 -1352.884304 2159 gdb_2160 CC1OCCC1=O 3.43606 3.135880 1.884160 1.7119 56.66 -0.2422 -0.0251 0.2171 692.8027 0.124950 -345.680831 -345.674030 -345.673086 -345.711706 24.719 -1453.078038 -1462.141778 -1470.439957 -1354.566655 2160 gdb_2161 CC1OCOC1=N 3.57382 3.268670 1.963670 1.7241 54.25 -0.2689 0.0189 0.2878 662.3345 0.114285 -361.729115 -361.722539 -361.721595 -361.759768 23.502 -1334.772511 -1343.088261 -1350.793444 -1242.499195 2161 gdb_2162 CC1OCOC1=O 3.57354 3.321650 1.965250 2.7333 49.55 -0.2742 0.0009 0.2751 646.5752 0.102021 -381.630276 -381.623783 -381.622839 -381.661018 22.584 -1285.021088 -1292.500368 -1299.612555 -1199.541184 2162 gdb_2163 CN1CCCC1=O 3.76539 2.984710 1.751210 3.6417 61.72 -0.2337 0.0377 0.2714 726.7783 0.138617 -325.830752 -325.823815 -325.822871 -325.861628 24.956 -1534.883876 -1544.750828 -1553.642003 -1429.635557 2163 gdb_2164 CN1CCNC1=O 3.87419 3.133540 1.808540 3.8231 58.06 -0.2323 0.0627 0.2950 693.8648 0.127706 -341.886905 -341.880196 -341.879252 -341.917425 24.201 -1421.516218 -1430.637061 -1438.935240 -1322.421879 2164 gdb_2165 CN1CCOC1=O 3.92324 3.197850 1.832450 4.7708 54.09 -0.2473 0.0552 0.3025 675.3106 0.115137 -361.764434 -361.757801 -361.756857 -361.795133 23.038 -1356.935502 -1365.215483 -1372.920666 -1264.691051 2165 gdb_2166 NC1CCOC1=O 3.68939 3.110310 1.799710 3.2035 52.83 -0.2438 0.0095 0.2533 681.7640 0.115622 -361.752301 -361.745829 -361.744885 -361.782680 23.572 -1349.321935 -1357.702945 -1365.408128 -1256.876682 2166 gdb_2167 OC1CCCC1=O 3.76965 2.896100 1.753510 2.7236 56.55 -0.2511 -0.0276 0.2234 706.8248 0.125666 -345.687671 -345.681103 -345.680159 -345.718144 24.687 -1457.370200 -1466.580149 -1474.878328 -1358.606558 2167 gdb_2168 OC1CCNC1=O 3.80515 3.064700 1.799070 3.7646 53.56 -0.2508 0.0249 0.2757 677.2732 0.115455 -361.758032 -361.751625 -361.750680 -361.788262 23.825 -1352.918189 -1361.339987 -1369.044543 -1260.379437 2168 gdb_2169 OC1CCOC1=N 3.81949 3.110230 1.819280 2.6161 54.34 -0.2693 0.0189 0.2882 673.3919 0.115102 -361.731930 -361.725633 -361.724689 -361.762049 23.532 -1336.538949 -1345.029773 -1352.734956 -1243.930543 2169 gdb_2170 OC1CCOC1=O 3.83701 3.145460 1.833860 3.2874 49.46 -0.2735 0.0010 0.2745 656.1992 0.102939 -381.632242 -381.626073 -381.625129 -381.662309 22.573 -1286.254771 -1293.937363 -1301.049550 -1200.351298 2170 gdb_2171 OC1CNCC1=O 3.85180 2.939440 1.779020 2.1857 53.00 -0.2340 -0.0338 0.2002 682.0474 0.114535 -361.721849 -361.715404 -361.714460 -361.752165 23.983 -1330.213031 -1338.610984 -1346.316167 -1237.728245 2171 gdb_2172 OC1COCC1=O 3.90490 2.994570 1.800860 0.9271 49.82 -0.2592 -0.0409 0.2183 662.1434 0.101658 -381.599310 -381.592966 -381.592022 -381.629578 23.100 -1265.589644 -1273.162423 -1280.274610 -1179.812301 2172 gdb_2173 CC1CCCC1C 3.29579 2.610410 1.714730 0.1274 73.43 -0.2965 0.0785 0.3750 830.2232 0.196419 -275.010289 -275.002547 -275.001603 -275.042396 29.683 -1932.139744 -1945.945570 -1957.801725 -1794.800614 2173 gdb_2174 CC1CCCC1O 3.59653 2.571800 1.894840 1.3559 66.53 -0.2603 0.0684 0.3287 764.9941 0.172695 -310.938583 -310.930911 -310.929967 -310.970575 28.595 -1750.810351 -1762.882369 -1773.552532 -1626.513996 2174 gdb_2175 CC1CCOC1C 3.43052 2.758930 1.877900 1.3727 66.68 -0.2420 0.0788 0.3208 765.9276 0.172358 -310.935212 -310.927583 -310.926639 -310.967122 28.162 -1748.695018 -1760.794019 -1771.464182 -1624.347207 2175 gdb_2176 CC1COCC1C 3.40886 2.711660 1.739570 1.5735 66.26 -0.2442 0.0755 0.3197 785.7238 0.172695 -310.929561 -310.922046 -310.921102 -310.961572 27.987 -1745.148965 -1757.319502 -1767.989665 -1620.864532 2176 gdb_2177 CC1COCC1O 3.72246 2.687780 1.909550 1.6936 59.79 -0.2408 0.0672 0.3080 722.4396 0.148723 -346.856604 -346.849193 -346.848249 -346.887988 26.966 -1563.034558 -1573.492623 -1582.976794 -1451.471615 2177 gdb_2178 CC1OCCC1O 3.60229 2.860940 1.974300 2.6327 60.09 -0.2374 0.0646 0.3020 710.8438 0.148667 -346.860450 -346.853109 -346.852165 -346.891775 27.000 -1565.447957 -1575.949948 -1585.434119 -1453.847992 2178 gdb_2179 CC1OCOC1C 3.53708 2.950390 1.887250 1.3140 59.91 -0.2495 0.0859 0.3354 724.3483 0.148462 -346.862839 -346.855561 -346.854617 -346.894191 26.546 -1566.947076 -1577.488600 -1586.972771 -1455.364053 2179 gdb_2180 OC1CCCC1O 3.60712 2.738200 1.798450 0.7072 59.22 -0.2520 0.0647 0.3167 732.0326 0.149853 -346.865438 -346.858287 -346.857343 -346.896859 26.800 -1568.577972 -1579.199190 -1588.683361 -1457.038247 2180 gdb_2181 OC1COCC1O 3.76038 2.833500 1.837570 1.5930 52.27 -0.2502 0.0524 0.3026 686.9143 0.125991 -382.782251 -382.775391 -382.774446 -382.813451 25.095 -1380.044148 -1389.070238 -1397.367789 -1281.480682 2181 gdb_2182 CC1C(O)CC1=O 3.52738 2.668800 1.825040 3.3227 57.61 -0.2386 -0.0168 0.2218 719.9345 0.123285 -345.660459 -345.653031 -345.652087 -345.691978 26.825 -1440.294425 -1448.964717 -1457.262896 -1342.187158 2182 gdb_2183 CC1CC(=O)C1C 3.41178 2.576980 1.776820 2.8030 64.22 -0.2358 -0.0148 0.2210 768.4239 0.147105 -309.736479 -309.728874 -309.727930 -309.768068 27.943 -1624.330892 -1634.667848 -1644.152019 -1513.152612 2183 gdb_2184 CC1CC(=O)C1O 3.37617 2.770900 1.958420 2.1808 57.04 -0.2500 -0.0271 0.2229 700.6485 0.123459 -345.659998 -345.652546 -345.651602 -345.691388 26.758 -1440.005143 -1448.660375 -1456.958554 -1341.816927 2184 gdb_2185 CC1CC(=O)N1C 3.86842 2.494210 1.676580 3.7929 62.62 -0.2392 0.0405 0.2797 768.9361 0.136329 -325.808754 -325.801157 -325.800213 -325.840453 26.818 -1521.079933 -1530.532729 -1539.423904 -1416.348054 2185 gdb_2186 CC1N(C)CC1=O 3.90717 2.430650 1.630900 2.5704 62.21 -0.2291 -0.0213 0.2078 778.9351 0.134884 -325.771459 -325.763875 -325.762931 -325.802997 27.143 -1497.676985 -1507.137939 -1516.029114 -1392.844077 2186 gdb_2187 CC1NC(=O)C1C 3.95612 2.436400 1.710930 3.7455 61.29 -0.2416 0.0390 0.2807 759.1269 0.136275 -325.809558 -325.801964 -325.801020 -325.841179 27.378 -1521.584451 -1531.039129 -1539.930304 -1416.803625 2187 gdb_2188 CC1NC(=O)C1O 4.07184 2.546460 1.813950 2.7306 54.20 -0.2494 0.0209 0.2703 701.4617 0.112759 -361.731388 -361.724011 -361.723067 -361.762805 26.068 -1336.198839 -1344.011954 -1351.717137 -1244.404940 2188 gdb_2189 CC1OC(=N)C1C 3.83395 2.555040 1.759260 2.7873 61.81 -0.2579 0.0309 0.2888 750.7001 0.136421 -325.788368 -325.781013 -325.780069 -325.819646 26.797 -1508.287535 -1517.892188 -1526.783363 -1403.291474 2189 gdb_2190 CC1OC(=N)C1N 3.82889 2.610940 1.798490 1.6311 58.28 -0.2475 0.0213 0.2688 723.7905 0.125617 -341.831947 -341.824619 -341.823675 -341.863249 26.422 -1387.029578 -1395.761994 -1404.060173 -1288.425952 2190 gdb_2191 CC1OC(=N)C1O 4.01240 2.633890 1.847070 1.3941 54.81 -0.2700 0.0136 0.2836 696.4122 0.112651 -361.710525 -361.703268 -361.702324 -361.741886 25.653 -1323.107119 -1330.995535 -1338.700718 -1231.278080 2191 gdb_2192 CC1OC(=O)C1C 3.84376 2.574610 1.769010 4.1896 56.78 -0.2678 0.0133 0.2810 732.6435 0.124405 -345.693035 -345.685824 -345.684880 -345.724222 25.780 -1460.736158 -1469.542619 -1477.840798 -1362.420558 2192 gdb_2193 CC1OC(=O)C1N 3.84767 2.621300 1.802350 3.1797 53.30 -0.2460 0.0039 0.2499 707.1464 0.113596 -361.735863 -361.728698 -361.727754 -361.767029 25.429 -1339.006942 -1346.953089 -1354.658272 -1247.055538 2193 gdb_2194 CC1OC(=O)C1O 4.05720 2.631340 1.842250 2.9275 49.93 -0.2659 -0.0030 0.2629 681.6803 0.100613 -381.612946 -381.605844 -381.604900 -381.644200 24.633 -1274.146357 -1281.243484 -1288.355671 -1188.987738 2194 gdb_2195 OC1CC(=O)C1O 3.55040 2.782740 1.948730 4.0868 50.32 -0.2346 -0.0261 0.2084 665.1631 0.100182 -381.582831 -381.575897 -381.574953 -381.613596 25.294 -1255.248923 -1262.451472 -1269.563659 -1169.783453 2195 gdb_2196 CC1CC(C)C1=O 4.03952 2.213760 1.639160 2.6203 64.71 -0.2335 -0.0142 0.2193 811.4194 0.146976 -309.739069 -309.731252 -309.730308 -309.771021 28.041 -1625.956140 -1636.160064 -1645.644235 -1515.005646 2196 gdb_2197 CC1CC(O)C1=O 4.43937 2.223850 1.657660 2.2941 57.51 -0.2475 -0.0259 0.2217 759.9654 0.123533 -345.660520 -345.652979 -345.652035 -345.692086 26.779 -1440.332703 -1448.932086 -1457.230265 -1342.254929 2197 gdb_2198 CC1CN(C)C1=O 4.21069 2.317380 1.654710 3.4935 62.90 -0.2400 0.0387 0.2787 784.9313 0.136523 -325.806369 -325.798669 -325.797725 -325.838240 26.697 -1519.583325 -1528.971487 -1537.862662 -1414.959376 2198 gdb_2199 CC1NC(C)C1=O 3.82638 2.350320 1.715980 2.5618 61.64 -0.2410 -0.0222 0.2188 778.6803 0.135525 -325.779568 -325.771919 -325.770975 -325.811299 27.383 -1502.765456 -1512.185621 -1521.076796 -1398.053656 2199 gdb_2200 CC1OC(C)C1=O 3.57419 2.532470 1.822120 0.9851 57.86 -0.2511 -0.0299 0.2213 742.7165 0.122875 -345.661657 -345.654119 -345.653175 -345.693378 26.476 -1441.046181 -1449.647446 -1457.945625 -1343.065670 2200 gdb_2201 CN1CC(O)C1=O 4.30733 2.378590 1.677450 2.5860 55.65 -0.2440 0.0238 0.2678 737.3319 0.112938 -361.726166 -361.718687 -361.717743 -361.757895 25.479 -1332.921987 -1340.671096 -1348.376279 -1241.323871 2201 gdb_2202 OC1CC(O)C1=O 4.77857 2.262810 1.704410 1.0151 50.46 -0.2582 -0.0386 0.2196 703.6578 0.100187 -381.581478 -381.574371 -381.573427 -381.612486 25.358 -1254.399904 -1261.493893 -1268.606080 -1169.086918 2202 gdb_2203 CC1C(O)CC1O 4.21475 2.217290 1.711260 2.6126 59.99 -0.2464 0.0678 0.3141 765.6238 0.147270 -346.837271 -346.829376 -346.828432 -346.868855 29.144 -1550.902926 -1561.057277 -1570.541448 -1439.465485 2203 gdb_2204 CC1CC(C)C1C 4.01416 2.074280 1.618460 0.1391 74.19 -0.2775 0.0800 0.3575 874.5450 0.194624 -274.987123 -274.978912 -274.977968 -275.018819 31.376 -1917.602871 -1931.114394 -1942.970549 -1780.005835 2204 gdb_2205 CC1CC(C)C1O 3.12009 2.549060 1.957430 1.4024 66.36 -0.2489 0.0614 0.3103 776.9339 0.171064 -310.912788 -310.904742 -310.903798 -310.944517 30.163 -1734.623756 -1746.461086 -1757.131249 -1610.162366 2205 gdb_2206 CC1CC(O)C1C 4.12659 2.139470 1.662890 1.3159 67.05 -0.2510 0.0742 0.3251 819.7929 0.170964 -310.912796 -310.904739 -310.903794 -310.944433 30.263 -1734.628776 -1746.459203 -1757.128739 -1610.109655 2206 gdb_2207 CC1CC(O)C1O 4.35370 2.206860 1.740740 1.1573 59.90 -0.2467 0.0564 0.3031 765.9355 0.147930 -346.841762 -346.834126 -346.833182 -346.873175 28.492 -1553.721069 -1564.037945 -1573.522116 -1442.176324 2207 gdb_2208 CC1OC(C)C1C 3.65379 2.361650 1.773570 1.6289 67.15 -0.2377 0.0821 0.3199 807.0515 0.170548 -310.915918 -310.907806 -310.906862 -310.948151 29.831 -1736.587859 -1748.383774 -1759.053937 -1612.442734 2208 gdb_2209 CC1OC(C)C1O 3.70002 2.447790 1.853980 0.2336 60.12 -0.2487 0.0547 0.3035 755.8930 0.146997 -346.841836 -346.833931 -346.832986 -346.874140 28.584 -1553.767505 -1563.915580 -1573.399124 -1442.781870 2209 gdb_2210 OC1CC(O)C1O 4.49993 2.306860 1.822870 2.9727 52.36 -0.2465 0.0533 0.2998 704.5716 0.124777 -382.768883 -382.761817 -382.760873 -382.799769 26.684 -1371.655608 -1380.552430 -1388.850609 -1272.895104 2210 gdb_2211 CC12CCC1CC2 3.39429 3.081620 2.186880 0.1272 70.47 -0.2572 0.0843 0.3415 714.1382 0.172445 -273.765811 -273.758822 -273.757877 -273.797156 27.046 -1779.070219 -1791.571453 -1802.240989 -1654.623889 2211 gdb_2212 CC12CCC1CO2 3.62370 3.194590 2.279070 1.6443 63.48 -0.2366 0.0782 0.3148 667.2640 0.148616 -309.692577 -309.685927 -309.684983 -309.722913 25.472 -1596.781992 -1607.718219 -1617.202390 -1484.817443 2212 gdb_2213 CC12CCC1OC2 3.59900 3.146120 2.231680 1.8333 63.45 -0.2382 0.0719 0.3101 672.7954 0.148765 -309.688639 -309.681990 -309.681046 -309.719025 25.334 -1594.310861 -1605.247716 -1614.731887 -1482.377688 2213 gdb_2214 CC12COC1CO2 3.82960 3.267480 2.316620 1.4973 56.51 -0.2441 0.0603 0.3044 627.7238 0.124807 -345.612257 -345.605915 -345.604971 -345.642220 23.778 -1410.047236 -1419.399003 -1427.697182 -1310.963565 2214 gdb_2215 OC12CCC1CC2 3.44206 3.202060 2.240690 1.2177 63.23 -0.2444 0.0766 0.3210 669.7850 0.148619 -309.692095 -309.685244 -309.684299 -309.723696 26.073 -1596.479532 -1607.289630 -1616.773173 -1485.308783 2215 gdb_2216 OC12CCC1OC2 3.65200 3.268860 2.285000 2.4157 56.28 -0.2405 0.0584 0.2989 628.8657 0.124815 -345.612787 -345.606231 -345.605287 -345.643243 24.414 -1410.379816 -1419.597295 -1427.895474 -1311.605507 2216 gdb_2217 CC12CCC1C2O 3.52347 2.805870 2.136250 1.2943 64.16 -0.2392 0.0778 0.3170 703.0300 0.148316 -309.689740 -309.682658 -309.681713 -309.720174 27.207 -1595.001749 -1605.666892 -1615.150435 -1483.098696 2217 gdb_2218 CC12COC1C2O 3.82361 2.827530 2.151410 1.8343 56.46 -0.2338 0.0590 0.2928 663.8801 0.124551 -345.603646 -345.596955 -345.596011 -345.633826 25.297 -1404.643756 -1413.776522 -1422.074701 -1305.696254 2218 gdb_2219 CC12OCC1C2O 3.76375 2.887130 2.263590 1.7993 56.63 -0.2330 0.0665 0.2995 652.5971 0.124552 -345.608180 -345.601516 -345.600572 -345.638285 25.337 -1407.488882 -1416.638591 -1424.936770 -1308.494317 2219 gdb_2220 CC1C2CCC12C 3.38628 2.728210 2.052330 0.2271 71.45 -0.2394 0.0916 0.3310 754.5596 0.171811 -273.764420 -273.757051 -273.756107 -273.795136 28.482 -1778.197354 -1790.460135 -1801.130298 -1653.356321 2220 gdb_2221 CC1C2CCC12O 3.44373 2.801830 2.089650 1.2520 63.90 -0.2432 0.0822 0.3255 709.7403 0.148127 -309.687405 -309.680274 -309.679330 -309.717929 27.409 -1593.536515 -1604.170910 -1613.655081 -1481.689939 2221 gdb_2222 CC1C2COC12C 3.63591 2.796490 2.161350 1.5474 64.28 -0.2277 0.0832 0.3109 705.2911 0.147728 -309.684108 -309.676964 -309.676019 -309.714703 26.959 -1591.467618 -1602.093855 -1611.577399 -1479.665594 2222 gdb_2223 CC1C2OCC12C 3.59150 2.782960 2.080000 1.7883 64.10 -0.2284 0.0799 0.3083 714.6112 0.147788 -309.679840 -309.672685 -309.671740 -309.710496 26.876 -1588.789410 -1599.408744 -1608.892288 -1477.025664 2223 gdb_2224 CC1C2OCC12O 3.60653 2.891740 2.126360 1.1593 56.82 -0.2254 0.0633 0.2887 668.9154 0.124238 -345.601318 -345.594580 -345.593635 -345.631523 25.599 -1403.182915 -1412.286188 -1420.583740 -1304.251101 2224 gdb_2225 OC1C2CCC12O 3.56700 2.893790 2.174240 1.1851 56.70 -0.2425 0.0728 0.3153 658.6981 0.124619 -345.612580 -345.605747 -345.604803 -345.642809 26.109 -1410.249921 -1419.293581 -1427.591760 -1311.333168 2225 gdb_2226 OC1C2OCC12O 3.86004 2.920950 2.192710 1.1029 49.09 -0.2346 0.0545 0.2891 619.2440 0.100897 -381.524347 -381.517963 -381.517019 -381.554215 24.164 -1218.549687 -1226.097365 -1233.209552 -1132.521341 2226 gdb_2227 CC12CC1C=CC2 4.61705 2.733730 2.157620 0.2494 68.57 -0.2226 0.0252 0.2478 678.0911 0.149559 -272.587059 -272.580724 -272.579780 -272.616667 25.381 -1667.244350 -1678.378870 -1687.863041 -1555.078999 2227 gdb_2228 CC12CC1N=CO2 4.96069 2.981960 2.331340 1.8088 56.61 -0.2423 0.0180 0.2603 604.8805 0.114432 -324.577560 -324.571657 -324.570713 -324.606914 22.673 -1376.346238 -1385.084928 -1392.790111 -1283.513811 2228 gdb_2229 CC12CC=CC1N2 4.82261 2.757180 2.168380 1.5596 64.71 -0.2247 0.0093 0.2339 658.4089 0.138352 -288.630839 -288.624648 -288.623704 -288.660359 24.518 -1546.112523 -1556.448223 -1565.339398 -1440.269324 2229 gdb_2230 CC12CC=CC1O2 4.99766 2.776460 2.179860 1.8302 60.89 -0.2424 0.0043 0.2467 643.5451 0.125301 -308.513124 -308.506978 -308.506034 -308.542643 23.988 -1484.516239 -1493.991625 -1502.289804 -1385.409978 2230 gdb_2231 OC12CC1C=CC2 4.73868 2.809910 2.206350 1.3468 61.35 -0.2267 0.0207 0.2474 633.4838 0.125898 -308.509272 -308.503236 -308.502292 -308.538578 24.263 -1482.099074 -1491.643486 -1499.941665 -1382.859154 2231 gdb_2232 CC12CC1CC=C2 4.59327 2.699530 2.155740 0.1828 68.85 -0.2230 0.0254 0.2484 683.4703 0.149586 -272.587161 -272.580800 -272.579856 -272.616798 25.428 -1667.308356 -1678.426560 -1687.910731 -1555.161202 2232 gdb_2233 CC12CC1OC=N2 4.98884 2.925580 2.311910 1.4069 56.62 -0.2433 0.0173 0.2607 608.8823 0.114403 -324.576080 -324.570177 -324.569233 -324.605432 22.709 -1375.417524 -1384.156215 -1391.861398 -1282.583843 2233 gdb_2234 CC12NC1CC=C2 4.79023 2.744590 2.160920 1.5904 65.25 -0.2264 0.0198 0.2462 664.0798 0.138177 -288.627505 -288.621297 -288.620353 -288.657028 24.617 -1544.020407 -1554.345441 -1563.236616 -1438.179092 2234 gdb_2235 CC12OC1CC=C2 4.96428 2.772470 2.168850 1.8071 61.24 -0.2417 0.0064 0.2481 647.8958 0.125258 -308.513516 -308.507357 -308.506413 -308.543051 24.013 -1484.762223 -1494.229451 -1502.527630 -1385.666001 2235 gdb_2236 OC12CC1CC=C2 4.71385 2.775650 2.201870 1.2709 61.33 -0.2276 0.0209 0.2485 638.4994 0.125817 -308.508824 -308.502727 -308.501783 -308.538206 24.352 -1481.817950 -1491.324084 -1499.622263 -1382.625720 2236 gdb_2237 CC12CC1CCC2 4.35147 2.529780 2.071110 0.1615 70.51 -0.2527 0.0893 0.3420 729.8344 0.173815 -273.796695 -273.790045 -273.789101 -273.826619 26.781 -1798.450207 -1811.164166 -1821.834330 -1673.112186 2237 gdb_2238 CC12CC1CCO2 4.45208 2.722220 2.190080 1.2516 63.42 -0.2241 0.0887 0.3127 678.7449 0.149442 -309.715058 -309.708558 -309.707614 -309.744945 25.465 -1610.889022 -1621.919375 -1631.403546 -1498.642722 2238 gdb_2239 CC12CC1COC2 4.59453 2.615510 2.144750 1.6121 63.62 -0.2473 0.0928 0.3401 682.8931 0.149790 -309.716094 -309.709648 -309.708704 -309.745933 25.142 -1611.539121 -1622.603360 -1632.087531 -1499.262701 2239 gdb_2240 CC12CC1OCC2 4.58747 2.603410 2.128550 1.4675 63.16 -0.2238 0.0895 0.3134 686.5542 0.149510 -309.711468 -309.704960 -309.704016 -309.741379 25.415 -1608.636264 -1619.661597 -1629.145768 -1496.405025 2240 gdb_2241 CC12CC1OCO2 4.71985 2.803920 2.253940 1.1156 56.16 -0.2269 0.0924 0.3193 635.9580 0.125137 -345.632414 -345.626092 -345.625148 -345.662221 24.050 -1422.695935 -1432.060252 -1440.358431 -1323.514372 2241 gdb_2242 CC12CCCC1O2 4.69754 2.597690 2.097220 1.7965 63.26 -0.2513 0.0930 0.3443 692.2034 0.149407 -309.728265 -309.721728 -309.720784 -309.758217 25.462 -1619.176533 -1630.183668 -1639.667839 -1506.971021 2242 gdb_2243 CC12COCC1N2 4.80131 2.647640 2.158500 1.2740 59.95 -0.2445 0.0925 0.3370 662.2511 0.138519 -325.760797 -325.754485 -325.753541 -325.790579 24.246 -1490.986484 -1501.245629 -1510.136804 -1385.051670 2243 gdb_2244 CC12COCC1O2 4.93672 2.675590 2.149190 2.4278 56.55 -0.2523 0.0931 0.3454 649.9548 0.125231 -345.641862 -345.635507 -345.634563 -345.671779 23.819 -1428.624640 -1437.968249 -1446.266428 -1329.512103 2244 gdb_2245 OC12CC1CCC2 4.44270 2.599070 2.118500 1.2444 63.15 -0.2494 0.0836 0.3331 683.5982 0.150087 -309.719641 -309.713259 -309.712315 -309.749314 25.709 -1613.764895 -1624.869295 -1634.353466 -1501.384308 2245 gdb_2246 OC12CC1COC2 4.69019 2.686690 2.192630 1.3819 56.33 -0.2514 0.0725 0.3239 637.6785 0.126063 -345.637174 -345.631008 -345.630064 -345.666737 24.068 -1425.682878 -1435.145086 -1443.443265 -1326.348203 2246 gdb_2247 OC12CC1OCC2 4.68980 2.674860 2.176460 2.3383 55.94 -0.2266 0.0755 0.3020 641.0189 0.125807 -345.633122 -345.626920 -345.625976 -345.662734 24.294 -1423.140211 -1432.579829 -1440.878008 -1323.836285 2247 gdb_2248 CC12CC1CC2=O 3.68098 3.109780 2.018210 3.1281 61.82 -0.2370 -0.0047 0.2322 673.7932 0.124635 -308.517070 -308.510408 -308.509464 -308.547438 24.921 -1486.992390 -1496.143981 -1504.442160 -1388.418883 2248 gdb_2249 CC12CC1NC2=O 3.91645 3.012510 2.090880 3.5669 57.93 -0.2420 0.0113 0.2532 650.2804 0.113773 -324.574476 -324.568064 -324.567120 -324.604501 24.032 -1374.411000 -1382.830288 -1390.535471 -1281.999632 2249 gdb_2250 CC12CC1OC2=N 3.95502 3.097380 2.072010 2.6062 58.81 -0.2582 0.0219 0.2801 650.2931 0.113308 -324.551244 -324.544847 -324.543903 -324.581267 24.010 -1359.832711 -1368.261412 -1375.966595 -1267.420088 2250 gdb_2251 CC12CC1OC2=O 3.99683 3.101830 2.084040 4.1997 53.67 -0.2735 0.0032 0.2767 633.8552 0.101287 -344.454717 -344.448462 -344.447517 -344.484701 22.984 -1311.532088 -1319.161342 -1326.272902 -1225.832556 2251 gdb_2252 CC12CN1CC2=O 3.82335 3.151460 2.064230 2.1085 58.40 -0.2437 -0.0201 0.2236 649.5821 0.112905 -324.554067 -324.547542 -324.546597 -324.584366 24.025 -1361.604169 -1369.952548 -1377.657104 -1269.364738 2252 gdb_2253 CC12NC1CC2=O 3.80150 3.112040 2.023530 3.6385 58.29 -0.2347 -0.0135 0.2212 656.7162 0.112946 -324.551643 -324.545092 -324.544148 -324.581913 24.295 -1360.083087 -1368.415151 -1376.120334 -1267.825459 2253 gdb_2254 CC12OC1CC2=O 3.88863 3.113790 2.036470 2.7448 54.44 -0.2423 -0.0253 0.2170 641.8881 0.100120 -344.434906 -344.428428 -344.427484 -344.465167 23.608 -1299.100507 -1306.589827 -1313.702014 -1213.574796 2254 gdb_2255 NC12CC1OC2=N 4.08646 3.111420 2.090710 1.5596 55.26 -0.2443 0.0186 0.2629 626.2045 0.102641 -340.595950 -340.589810 -340.588866 -340.625606 23.520 -1239.281957 -1246.982747 -1254.094934 -1153.016412 2255 gdb_2256 NC12CC1OC2=O 4.13809 3.105080 2.100700 3.3424 50.13 -0.2483 0.0000 0.2484 610.2028 0.090612 -360.499088 -360.493101 -360.492157 -360.528675 22.522 -1190.771119 -1197.679365 -1204.198556 -1111.199840 2256 gdb_2257 OC12CC1CC2=O 3.87018 3.108640 2.054540 3.1289 54.68 -0.2363 -0.0111 0.2253 632.6654 0.100868 -344.436500 -344.430125 -344.429181 -344.466541 23.807 -1300.100757 -1307.654710 -1314.766897 -1214.436993 2257 gdb_2258 OC12CC1NC2=O 4.11833 3.021820 2.125850 3.4690 50.79 -0.2401 0.0034 0.2435 609.1441 0.090112 -360.492675 -360.486607 -360.485663 -360.522299 22.845 -1186.746903 -1193.604322 -1200.123513 -1107.198842 2258 gdb_2259 OC12CC1OC2=N 4.15409 3.110460 2.115220 2.2974 51.78 -0.2623 0.0144 0.2767 608.5618 0.089574 -360.469291 -360.463236 -360.462292 -360.498908 22.847 -1172.073233 -1178.938809 -1185.458000 -1092.520779 2259 gdb_2260 OC12CC1OC2=O 4.20817 3.106970 2.121820 4.0280 46.69 -0.2686 -0.0049 0.2637 592.8122 0.077607 -380.372151 -380.366276 -380.365332 -380.401668 21.781 -1123.387947 -1129.477922 -1135.404117 -1050.510307 2260 gdb_2261 CC12CC1CC2O 3.57308 2.756340 2.113420 1.3160 64.22 -0.2446 0.0773 0.3219 705.5529 0.148163 -309.691634 -309.684511 -309.683567 -309.722219 27.280 -1596.190251 -1606.829666 -1616.313837 -1484.381952 2261 gdb_2262 CC12CN1CC2O 3.71259 2.782160 2.148240 1.7520 60.53 -0.2300 0.0648 0.2949 682.7732 0.136497 -325.730097 -325.723075 -325.722130 -325.760650 26.439 -1471.721958 -1481.535571 -1490.426119 -1366.270953 2262 gdb_2263 CC12NC1CC2O 3.70219 2.797600 2.174760 2.7166 60.45 -0.2323 0.0745 0.3068 678.7524 0.137289 -325.735821 -325.729084 -325.728140 -325.766048 26.012 -1475.313820 -1485.306273 -1494.197448 -1369.658247 2263 gdb_2264 CC12OC1CC2O 3.77520 2.852730 2.181550 1.9870 56.66 -0.2469 0.0838 0.3307 662.1351 0.124287 -345.620113 -345.613398 -345.612454 -345.650387 25.463 -1414.976947 -1424.094652 -1432.392831 -1316.088431 2264 gdb_2265 CC1CC2CC12C 3.48309 2.662390 2.047950 0.3243 71.11 -0.2419 0.0882 0.3301 754.1789 0.171696 -273.765782 -273.758453 -273.757509 -273.796444 28.518 -1779.052021 -1791.339902 -1802.010065 -1654.177102 2265 gdb_2266 CC1CC2CC12O 3.59395 2.708740 2.080460 1.1359 63.73 -0.2444 0.0808 0.3251 711.0096 0.147860 -309.688960 -309.681821 -309.680877 -309.719504 27.502 -1594.512292 -1605.141667 -1614.625838 -1482.678265 2266 gdb_2267 CC1CC2OC12C 3.65538 2.780020 2.101520 1.8257 63.91 -0.2434 0.0891 0.3325 711.1745 0.147348 -309.693471 -309.686309 -309.685365 -309.724089 27.144 -1597.342985 -1607.957927 -1617.442098 -1485.555394 2267 gdb_2268 CC1OC2CC12C 3.73448 2.692260 2.092740 1.7765 63.93 -0.2273 0.0827 0.3101 713.9123 0.147355 -309.684472 -309.677318 -309.676374 -309.715074 27.155 -1591.696031 -1602.315994 -1611.800165 -1479.898400 2268 gdb_2269 CC1OC2CC12O 3.85519 2.736230 2.130570 2.2121 56.74 -0.2286 0.0726 0.3012 670.6649 0.123708 -345.605635 -345.598793 -345.597849 -345.635909 26.014 -1405.891871 -1414.929884 -1423.228063 -1307.003356 2269 gdb_2270 OC1CC2CC12O 3.67860 2.809870 2.146870 1.0064 56.83 -0.2515 0.0761 0.3276 662.5754 0.124498 -345.614707 -345.607894 -345.606950 -345.644966 26.148 -1411.584633 -1420.640843 -1428.939022 -1312.686705 2270 gdb_2271 C#CCC1CCC1 7.16795 1.463350 1.291410 0.7160 69.83 -0.2565 0.0559 0.3124 937.6993 0.147949 -272.541597 -272.534200 -272.533256 -272.573214 27.472 -1638.716536 -1649.184641 -1658.668812 -1527.811850 2271 gdb_2272 C#CCC1CCO1 7.62783 1.540380 1.367840 2.1550 62.91 -0.2445 0.0503 0.2948 875.2963 0.124041 -308.462923 -308.455681 -308.454737 -308.494682 25.776 -1453.014660 -1461.802296 -1470.100475 -1355.314018 2272 gdb_2273 C#CCC1COC1 7.46815 1.507030 1.347610 1.4936 62.10 -0.2477 0.0462 0.2939 875.4879 0.124159 -308.459001 -308.451696 -308.450752 -308.491322 25.587 -1450.553569 -1459.301672 -1467.599851 -1353.205588 2273 gdb_2274 C1CC(C1)CC#N 7.27772 1.465630 1.296280 4.0444 64.85 -0.3057 0.0351 0.3408 912.7364 0.137855 -288.650589 -288.643582 -288.642638 -288.682013 25.316 -1558.505825 -1568.329479 -1577.220654 -1453.857404 2274 gdb_2275 N#CCC1CCO1 7.72508 1.548270 1.377520 5.4171 57.89 -0.2643 0.0283 0.2926 848.9641 0.113875 -324.570872 -324.564007 -324.563063 -324.602488 23.646 -1372.149457 -1380.284484 -1387.989667 -1280.736456 2275 gdb_2276 C1C(CO1)CC#N 7.54469 1.513500 1.360000 3.0877 57.21 -0.2620 0.0244 0.2864 848.8315 0.113988 -324.566568 -324.559673 -324.558729 -324.598480 23.473 -1369.448659 -1377.564860 -1385.270043 -1278.221400 2276 gdb_2277 C1CN(C1)CC#N 7.78887 1.551370 1.368000 4.3603 62.09 -0.2384 0.0225 0.2610 862.3786 0.126011 -304.681903 -304.675041 -304.674096 -304.713140 24.292 -1429.551471 -1438.576933 -1446.874484 -1331.163080 2277 gdb_2278 N=COC1COC1 9.89141 1.336160 1.260590 3.1311 56.58 -0.2589 0.0180 0.2769 916.6208 0.113054 -361.677945 -361.670887 -361.669942 -361.711017 23.643 -1302.662876 -1310.676166 -1318.380721 -1211.907504 2278 gdb_2279 C1CC(C1)CC=O 6.93629 1.392270 1.251770 2.7493 65.20 -0.2467 -0.0193 0.2274 957.0076 0.147861 -309.719124 -309.711718 -309.710774 -309.751541 26.246 -1613.440473 -1623.902303 -1633.386474 -1502.781771 2279 gdb_2280 O=CCC1CCO1 8.16125 1.401080 1.274570 3.6035 57.95 -0.2459 -0.0229 0.2230 913.2510 0.124044 -345.641113 -345.633819 -345.632875 -345.673766 24.586 -1428.154636 -1436.909014 -1445.207193 -1330.758964 2280 gdb_2281 C1C(CO1)CC=O 8.38362 1.314870 1.207540 0.9463 57.62 -0.2536 -0.0297 0.2239 940.0290 0.124043 -345.635068 -345.627732 -345.626788 -345.668001 24.457 -1424.361344 -1433.089366 -1441.387545 -1327.141374 2281 gdb_2282 C1CN(C1)CC=O 8.15790 1.383150 1.262830 2.9381 62.21 -0.2278 -0.0238 0.2040 935.2086 0.136017 -325.754109 -325.746840 -325.745896 -325.786187 25.312 -1486.789704 -1496.448323 -1505.339498 -1382.295650 2282 gdb_2283 C1CC(C1)NC=O 6.95460 1.437510 1.407620 3.6685 62.99 -0.2488 0.0311 0.2799 898.4806 0.137860 -325.794522 -325.787440 -325.786496 -325.826354 25.411 -1512.149225 -1521.925188 -1530.816363 -1407.500804 2283 gdb_2284 C1C(CO1)NC=O 7.70710 1.432150 1.398730 2.7698 55.39 -0.2564 0.0197 0.2761 858.6884 0.113895 -361.710299 -361.703355 -361.702411 -361.742314 23.656 -1322.965302 -1331.050128 -1338.755311 -1231.546653 2284 gdb_2285 C1CC(C1)OC=O 9.30716 1.329200 1.244840 4.0416 59.34 -0.2763 0.0101 0.2864 940.1857 0.124876 -345.667357 -345.660396 -345.659452 -345.699180 24.367 -1444.622982 -1453.586320 -1461.884499 -1346.706478 2285 gdb_2286 C1C(CO1)OC=O 9.96411 1.335610 1.258590 2.7620 51.86 -0.2659 -0.0022 0.2637 893.7294 0.100926 -381.581036 -381.574238 -381.573294 -381.612912 22.610 -1254.122545 -1261.410434 -1268.522621 -1169.354236 2286 gdb_2287 CC#CC1CCC1 8.78858 1.180310 1.113730 0.1237 74.04 -0.2370 0.0569 0.2939 1100.7718 0.148123 -272.553250 -272.545345 -272.544400 -272.586593 27.582 -1646.028898 -1656.178229 -1665.661772 -1536.207293 2287 gdb_2288 CC#CC1CCO1 8.51180 1.250720 1.191830 1.8317 66.43 -0.2423 0.0294 0.2717 1023.4670 0.124069 -308.471269 -308.463457 -308.462513 -308.505329 25.872 -1458.251850 -1466.681806 -1474.979985 -1361.995107 2288 gdb_2289 CC#CC1COC1 8.97605 1.196500 1.141270 1.9646 65.93 -0.2463 0.0457 0.2920 1044.7267 0.124215 -308.470270 -308.462475 -308.461531 -308.504567 25.809 -1457.624968 -1466.065592 -1474.363771 -1361.516945 2289 gdb_2290 CCN=C1CCO1 7.93749 1.444410 1.322510 2.0924 64.71 -0.2470 0.0312 0.2782 944.0004 0.136715 -325.775071 -325.767648 -325.766704 -325.807533 25.875 -1499.943548 -1509.505530 -1518.396705 -1395.690458 2290 gdb_2291 CCCC1CCC1 7.35937 1.190420 1.099240 0.0970 75.09 -0.2835 0.0895 0.3730 1149.1136 0.195237 -274.984732 -274.976549 -274.975604 -275.017458 30.042 -1916.102497 -1929.631591 -1941.487118 -1779.151795 2291 gdb_2292 CCCC1CCO1 7.29474 1.283220 1.188890 1.5606 68.00 -0.2406 0.0889 0.3295 1060.5870 0.171539 -310.908555 -310.900574 -310.899630 -310.941315 28.291 -1731.967511 -1743.845628 -1754.515792 -1608.153082 2292 gdb_2293 CCCC1COC1 7.47040 1.210540 1.131310 1.9721 67.37 -0.2413 0.0788 0.3201 1088.9062 0.171520 -310.902795 -310.894740 -310.893796 -310.935993 28.185 -1728.353059 -1740.184741 -1750.854904 -1604.813479 2293 gdb_2294 CCOC1CCC1 7.80496 1.314160 1.210470 0.9383 68.71 -0.2429 0.0879 0.3308 1043.0122 0.171288 -310.906553 -310.898654 -310.897710 -310.939067 28.476 -1730.711238 -1742.640811 -1753.310974 -1606.742442 2294 gdb_2295 CCOC1COC1 8.03973 1.326490 1.236130 2.2394 61.20 -0.2459 0.0720 0.3180 991.4927 0.147341 -346.822424 -346.814630 -346.813686 -346.855315 26.717 -1541.586300 -1551.804029 -1561.288200 -1430.969014 2295 gdb_2296 COCC1CCC1 7.75867 1.285330 1.178470 0.9237 68.69 -0.2500 0.0911 0.3411 1055.0762 0.171553 -310.897684 -310.889761 -310.888817 -310.930214 28.213 -1725.145860 -1737.060374 -1747.730537 -1601.187105 2296 gdb_2297 COCC1CCO1 7.89088 1.346500 1.246560 1.3299 60.99 -0.2453 0.0755 0.3208 983.9394 0.147704 -346.819305 -346.811500 -346.810556 -346.852203 26.535 -1539.629100 -1549.839926 -1559.324097 -1429.016206 2297 gdb_2298 COCC1COC1 7.60321 1.339070 1.248690 2.0907 61.01 -0.2439 0.0828 0.3267 979.4096 0.147771 -346.815715 -346.807920 -346.806976 -346.848672 26.379 -1537.376342 -1547.593444 -1557.077615 -1426.800471 2298 gdb_2299 C1CC(C1)CCO 7.66503 1.194720 1.102330 1.3777 67.82 -0.2615 0.0808 0.3423 1088.3004 0.171885 -310.904631 -310.896679 -310.895734 -310.937138 28.752 -1729.505165 -1741.401481 -1752.071016 -1605.531977 2299 gdb_2300 OCCC1CCO1 7.62133 1.288810 1.191640 0.9669 60.68 -0.2440 0.0787 0.3227 1001.8110 0.148088 -346.828378 -346.820584 -346.819640 -346.861042 27.053 -1545.322489 -1555.540218 -1565.024389 -1434.562758 2300 gdb_2301 C1C(CO1)CCO 7.87621 1.209690 1.128320 2.3887 60.22 -0.2435 0.0742 0.3178 1032.2202 0.148082 -346.822460 -346.814622 -346.813678 -346.855436 26.923 -1541.608890 -1551.799009 -1561.283180 -1431.044942 2301 gdb_2302 CC#CC1CC1C 5.43273 1.399800 1.219450 0.1951 74.15 -0.2247 0.0573 0.2820 1027.7749 0.146878 -272.554773 -272.546341 -272.545397 -272.588942 29.255 -1646.984594 -1656.803228 -1666.287399 -1537.681312 2302 gdb_2303 CC#CC1CC1O 5.73435 1.471450 1.279710 1.6611 66.90 -0.2381 0.0438 0.2819 952.9426 0.123054 -308.477155 -308.468994 -308.468050 -308.510310 28.098 -1461.945368 -1470.156323 -1478.454502 -1365.120729 2303 gdb_2304 CC#CC1CN1C 5.95520 1.419130 1.251560 1.5456 70.96 -0.2190 0.0421 0.2611 988.4085 0.135116 -288.585212 -288.576965 -288.576021 -288.619117 28.223 -1517.481169 -1526.526712 -1535.417887 -1414.389598 2304 gdb_2305 CC#CC1NC1C 5.69991 1.386330 1.211050 1.2623 70.74 -0.2317 0.0455 0.2773 1016.8428 0.135527 -288.594527 -288.586261 -288.585317 -288.628359 28.373 -1523.326416 -1532.360035 -1541.251210 -1420.189036 2305 gdb_2306 CC#CC1OC1C 5.88897 1.390390 1.219940 2.0672 66.81 -0.2440 0.0303 0.2743 996.7495 0.122629 -308.477915 -308.469717 -308.468773 -308.511896 27.660 -1462.422275 -1470.610012 -1478.908191 -1366.115958 2306 gdb_2307 CC1CC1CC#C 6.76382 1.388990 1.261420 0.8682 70.14 -0.2552 0.0586 0.3138 972.4627 0.146815 -272.539058 -272.531105 -272.530161 -272.571238 29.187 -1637.123290 -1647.242500 -1656.726671 -1526.571892 2307 gdb_2308 CC1CC1CC#N 6.73733 1.402220 1.274160 4.2444 65.09 -0.2898 0.0384 0.3283 942.6876 0.136654 -288.648208 -288.640648 -288.639704 -288.680203 27.030 -1557.011726 -1566.488367 -1575.379542 -1452.721613 2308 gdb_2309 CC1CN1CC#C 4.16364 2.074910 1.803230 0.9913 66.10 -0.2270 0.0397 0.2667 770.0540 0.135012 -288.570006 -288.562278 -288.561334 -288.601616 28.244 -1507.939268 -1517.310487 -1526.201662 -1403.407563 2309 gdb_2310 CC1CN1CC#N 7.19149 1.474830 1.333430 4.8145 62.11 -0.2502 0.0265 0.2767 895.0573 0.124571 -304.677606 -304.670170 -304.669226 -304.709518 26.160 -1426.855065 -1435.520336 -1443.818515 -1328.890242 2310 gdb_2311 CC1NC1CC#C 7.32576 1.383550 1.262670 1.7350 66.96 -0.2443 0.0584 0.3027 956.9746 0.135450 -288.582662 -288.574811 -288.573867 -288.614850 28.362 -1515.881021 -1525.175057 -1534.066232 -1411.712017 2311 gdb_2312 CC1NC1CC#N 7.31097 1.397100 1.276310 4.6702 61.94 -0.2641 0.0376 0.3017 926.7937 0.125251 -304.691526 -304.684063 -304.683119 -304.723547 26.220 -1435.589990 -1444.238319 -1452.536498 -1337.693566 2312 gdb_2313 CC1OC1CC#C 7.55689 1.400460 1.289260 2.0811 63.31 -0.2590 0.0516 0.3105 932.2101 0.122572 -308.465445 -308.457676 -308.456732 -308.497663 27.627 -1454.597237 -1463.054176 -1471.352355 -1357.184623 2313 gdb_2314 CC1OC1CC#N 7.54833 1.410970 1.300130 5.0918 58.32 -0.2825 0.0296 0.3121 904.0786 0.112342 -324.572987 -324.565602 -324.564658 -324.605037 25.512 -1373.476639 -1381.285361 -1388.990544 -1282.335977 2314 gdb_2315 CN1CC1CC#C 5.12536 1.769750 1.480370 1.2415 66.36 -0.2271 0.0507 0.2777 846.4976 0.135080 -288.570364 -288.562639 -288.561695 -288.602230 28.123 -1508.163916 -1517.537018 -1526.428193 -1403.792854 2315 gdb_2316 CN1CC1CC#N 5.16484 1.787810 1.491120 4.0632 61.48 -0.2423 0.0294 0.2717 820.9436 0.124856 -304.678340 -304.670998 -304.670054 -304.710047 26.012 -1427.315656 -1436.039914 -1444.338093 -1329.222194 2316 gdb_2317 OC1CC1CC#C 6.82140 1.450410 1.316520 1.7700 62.70 -0.2529 0.0614 0.3143 903.2453 0.123298 -308.462196 -308.454596 -308.453652 -308.494034 27.850 -1452.558461 -1461.121449 -1469.419628 -1354.907393 2317 gdb_2318 OC1CC1CC#N 6.71869 1.476920 1.342100 4.5785 57.76 -0.2760 0.0414 0.3174 869.3087 0.113112 -324.571682 -324.564481 -324.563536 -324.603339 25.682 -1372.657740 -1380.581923 -1388.286479 -1281.270467 2318 gdb_2319 CC1CC1CC=O 6.57686 1.300510 1.185780 2.9462 65.59 -0.2438 -0.0181 0.2258 1008.4053 0.146821 -309.717750 -309.709804 -309.708860 -309.750545 27.944 -1612.578276 -1622.701251 -1632.185422 -1502.156772 2319 gdb_2320 CC1CC1NC=O 4.44110 2.036220 1.656160 3.4560 61.53 -0.2460 0.0276 0.2736 787.5592 0.136567 -325.790442 -325.782829 -325.781885 -325.822514 27.078 -1509.588989 -1519.031744 -1527.922919 -1405.091170 2320 gdb_2321 CC1CC1OC=O 5.97716 1.554670 1.374150 3.8932 58.56 -0.2743 0.0028 0.2771 882.5958 0.123587 -345.661705 -345.654190 -345.653246 -345.693830 26.065 -1441.076301 -1449.692000 -1457.990179 -1343.349304 2321 gdb_2322 CC1CN1CC=O 6.54487 1.381430 1.260010 3.0117 61.99 -0.2392 -0.0224 0.2168 953.4127 0.134679 -325.750970 -325.743159 -325.742215 -325.783639 27.126 -1484.819953 -1494.138462 -1503.029637 -1380.696758 2322 gdb_2323 CC1NC1CC=O 7.05835 1.311040 1.209230 3.2446 62.31 -0.2396 -0.0187 0.2209 980.7986 0.135416 -325.761605 -325.753750 -325.752806 -325.794518 27.143 -1491.493512 -1500.784410 -1509.675585 -1387.523428 2323 gdb_2324 CC1OC1CC=O 7.34964 1.321730 1.230980 3.1647 58.59 -0.2510 -0.0259 0.2251 957.0895 0.122543 -345.644179 -345.636418 -345.635474 -345.677030 26.425 -1430.078578 -1438.539910 -1446.838089 -1332.807153 2324 gdb_2325 CN1CC1CC=O 4.96427 1.737170 1.433380 2.3417 61.64 -0.2324 -0.0248 0.2076 854.0564 0.134820 -325.748400 -325.740616 -325.739672 -325.781130 27.013 -1483.207255 -1492.542707 -1501.433882 -1379.122337 2325 gdb_2326 OC1CC1CC=O 5.88358 1.429510 1.341080 3.1950 57.96 -0.2436 -0.0163 0.2274 900.9011 0.123081 -345.640072 -345.632412 -345.631468 -345.672881 26.687 -1427.501399 -1436.026109 -1444.324288 -1330.203618 2326 gdb_2327 OC1CC1NC=O 6.51154 1.589730 1.384580 4.3587 55.96 -0.2369 0.0338 0.2706 843.1740 0.113016 -361.713179 -361.705940 -361.704996 -361.744995 25.736 -1324.772528 -1332.672239 -1340.377422 -1233.229005 2327 gdb_2328 OC1CC1OC=N 5.55339 1.791100 1.509640 2.6952 55.88 -0.2443 0.0132 0.2575 802.3670 0.112139 -361.678341 -361.671016 -361.670071 -361.710355 25.766 -1302.911369 -1310.757114 -1318.461670 -1211.492093 2328 gdb_2329 OC1CC1OC=O 5.47302 1.856170 1.540370 3.5919 51.05 -0.2591 0.0002 0.2593 768.7283 0.099784 -381.580675 -381.573465 -381.572521 -381.612402 24.924 -1253.896014 -1260.925370 -1268.037557 -1169.034207 2329 gdb_2330 CC1CC1CCO 5.76714 1.243820 1.122540 1.3012 67.96 -0.2608 0.0816 0.3424 1089.0458 0.170792 -310.903589 -310.895083 -310.894138 -310.936654 30.460 -1728.851301 -1740.399977 -1751.069512 -1605.228263 2330 gdb_2331 CC1CN1CCO 5.83913 1.535650 1.347760 1.9839 64.60 -0.2281 0.0871 0.3152 932.8083 0.159357 -326.940002 -326.931886 -326.930942 -326.972857 29.170 -1603.096615 -1614.000839 -1624.078006 -1485.719174 2331 gdb_2332 CC1NC1CCO 6.07693 1.252630 1.140170 1.9442 64.73 -0.2433 0.0771 0.3205 1062.7557 0.159507 -326.947461 -326.939074 -326.938129 -326.980538 29.614 -1607.777204 -1618.511373 -1628.587913 -1490.539070 2332 gdb_2333 CC1OC1CCO 6.25042 1.270100 1.166270 0.8420 61.09 -0.2601 0.0787 0.3388 1033.5414 0.146736 -346.831382 -346.823115 -346.822171 -346.864342 28.844 -1547.207526 -1557.128443 -1566.612614 -1436.633537 2333 gdb_2334 CCCC1CC1C 5.59747 1.233110 1.114990 0.0937 75.23 -0.2615 0.0923 0.3538 1151.2167 0.194161 -274.983383 -274.974653 -274.973709 -275.016651 31.740 -1915.255987 -1928.441834 -1940.297989 -1778.645395 2334 gdb_2335 CCCC1CC1O 5.73672 1.274500 1.152470 1.3350 68.03 -0.2516 0.0821 0.3337 1082.3199 0.170647 -310.906004 -310.897632 -310.896688 -310.938859 30.426 -1730.366735 -1741.999497 -1752.669660 -1606.611920 2335 gdb_2336 CCCC1CN1C 5.22346 1.396390 1.229880 1.2192 71.85 -0.2198 0.0846 0.3043 1048.1442 0.182492 -291.014750 -291.006271 -291.005326 -291.047664 30.688 -1786.334890 -1798.789061 -1810.051593 -1655.879534 2336 gdb_2337 CCCC1OC1C 6.06681 1.257300 1.156450 1.6906 68.37 -0.2566 0.0946 0.3511 1096.1610 0.170159 -310.911406 -310.902926 -310.901982 -310.944548 30.111 -1733.756539 -1745.321530 -1755.991693 -1610.181819 2337 gdb_2338 CCCN1CC1C 5.83041 1.307860 1.172740 1.1213 72.20 -0.2195 0.0912 0.3107 1090.8615 0.182356 -291.017966 -291.009420 -291.008476 -291.050972 30.791 -1788.352959 -1800.765087 -1812.028246 -1657.955334 2338 gdb_2339 CCOC1CC1C 5.37569 1.467690 1.289260 0.9115 68.75 -0.2400 0.0930 0.3331 1007.1546 0.170037 -310.902708 -310.894273 -310.893329 -310.935642 30.171 -1728.298465 -1739.891694 -1750.561857 -1604.593224 2339 gdb_2340 CCOC1CC1O 5.26614 1.626640 1.408440 1.7566 61.15 -0.2277 0.0739 0.3016 906.1539 0.146713 -346.823312 -346.815373 -346.814428 -346.855689 28.659 -1542.143528 -1552.270268 -1561.753812 -1431.203702 2340 gdb_2341 CN1CC1CCO 5.38372 1.405480 1.238580 0.8187 64.67 -0.2226 0.0765 0.2991 989.5541 0.159134 -326.934805 -326.926564 -326.925620 -326.967473 29.392 -1599.835451 -1610.661236 -1620.738403 -1482.340665 2341 gdb_2342 COCC1CC1C 5.96095 1.315860 1.187910 1.0291 68.88 -0.2480 0.0899 0.3379 1062.8097 0.170466 -310.895432 -310.886982 -310.886038 -310.928450 29.904 -1723.732710 -1735.316526 -1745.986689 -1600.080179 2342 gdb_2343 COCC1CC1O 6.10425 1.365970 1.233240 1.1033 61.59 -0.2444 0.0793 0.3236 993.3082 0.146899 -346.818246 -346.810113 -346.809169 -346.850984 28.620 -1538.964567 -1548.969571 -1558.453742 -1428.251272 2343 gdb_2344 COCC1CN1C 5.37946 1.565370 1.348830 2.1194 65.49 -0.2241 0.0811 0.3053 944.1635 0.158583 -326.927446 -326.919156 -326.918212 -326.960364 28.914 -1595.217612 -1606.012649 -1616.089816 -1477.879704 2344 gdb_2345 COCC1NC1C 6.40034 1.302550 1.181550 1.4088 65.55 -0.2448 0.0801 0.3250 1051.1728 0.159133 -326.938562 -326.930243 -326.929299 -326.971516 29.072 -1602.193002 -1612.969841 -1623.047008 -1484.877684 2345 gdb_2346 COCC1OC1C 6.64859 1.310160 1.194430 2.5403 61.84 -0.2544 0.0852 0.3396 1029.5695 0.146178 -346.821470 -346.813216 -346.812271 -346.854434 28.388 -1540.987656 -1550.916731 -1560.400275 -1430.416178 2346 gdb_2347 OCCC1CC1O 5.93201 1.284210 1.159510 2.4056 60.78 -0.2536 0.0806 0.3342 1021.6565 0.147245 -346.825923 -346.817770 -346.816826 -346.858577 29.156 -1543.781954 -1553.774407 -1563.258578 -1433.015948 2347 gdb_2348 CC(=O)C1CCC1 5.28659 1.822200 1.576190 2.6350 64.78 -0.2389 -0.0093 0.2295 836.4733 0.147702 -309.732528 -309.724906 -309.723961 -309.765172 27.004 -1621.851604 -1632.177892 -1641.661435 -1511.335346 2348 gdb_2349 CC(=O)C1CCO1 4.96046 2.134790 1.643740 1.6335 57.03 -0.2348 -0.0169 0.2179 762.8976 0.123500 -345.652182 -345.644682 -345.643738 -345.685298 25.441 -1435.100533 -1443.725644 -1452.023823 -1337.995398 2349 gdb_2350 CC(=O)C1COC1 5.34313 1.921130 1.632370 3.3177 57.18 -0.2512 -0.0209 0.2302 779.1238 0.123857 -345.648463 -345.641029 -345.640085 -345.681076 25.180 -1432.766827 -1441.433354 -1449.731533 -1335.346055 2350 gdb_2351 CC(=O)N1CCC1 5.32306 2.048600 1.537270 3.9351 62.50 -0.2323 0.0351 0.2674 803.7558 0.136464 -325.797397 -325.789614 -325.788670 -325.830741 26.077 -1513.953314 -1523.289393 -1532.180568 -1410.253686 2351 gdb_2352 C1CC(C1)C(=O)N 5.66944 1.739160 1.682320 3.4019 61.32 -0.2421 0.0292 0.2713 802.9662 0.137487 -325.804528 -325.796982 -325.796038 -325.837212 26.655 -1518.428080 -1527.912879 -1536.804054 -1414.314297 2352 gdb_2353 NC(=O)C1CCO1 5.26268 2.147320 1.731140 2.7872 53.24 -0.2354 0.0295 0.2649 720.9691 0.114083 -361.727678 -361.720703 -361.719759 -361.759301 24.596 -1333.870781 -1341.936154 -1349.641337 -1242.206149 2353 gdb_2354 C1C(CO1)C(=O)N 5.93220 1.791520 1.716550 4.5659 53.78 -0.2458 0.0172 0.2630 753.0696 0.113726 -361.720579 -361.713254 -361.712309 -361.753364 24.832 -1329.416095 -1337.261840 -1344.966395 -1238.480628 2354 gdb_2355 C1CN(C1)C(=O)N 5.55519 2.109780 1.596910 3.6859 58.21 -0.2335 0.0560 0.2894 762.1230 0.126756 -341.859618 -341.852585 -341.851641 -341.890833 25.235 -1404.393380 -1413.310910 -1421.609089 -1305.735160 2355 gdb_2356 [O-]C(=O)C1CC[NH2+]1 5.58176 2.012290 1.700910 5.1729 53.37 -0.2485 0.0153 0.2639 733.1021 0.115284 -361.727711 -361.721315 -361.720371 -361.758479 23.010 -1333.891489 -1342.320190 -1350.025373 -1241.690336 2356 gdb_2357 [O-]C(=O)C1C[NH2+]C1 5.34620 2.118000 1.960360 5.5228 53.35 -0.2563 0.0182 0.2745 684.6153 0.115736 -361.722327 -361.716201 -361.715257 -361.752426 22.655 -1330.512980 -1339.111109 -1346.816292 -1237.892024 2357 gdb_2358 CC(C)C1CCC1 4.61986 1.783740 1.389990 0.0088 74.52 -0.2829 0.0856 0.3685 946.9227 0.194943 -274.985880 -274.977749 -274.976805 -275.017903 30.648 -1916.822877 -1930.384601 -1942.240756 -1779.431036 2358 gdb_2359 CC(C)C1CCO1 4.57634 1.912810 1.745470 1.5783 66.96 -0.2407 0.0792 0.3199 830.3351 0.171134 -310.908354 -310.900365 -310.899421 -310.940715 28.908 -1731.841381 -1743.714479 -1754.384642 -1607.776577 2359 gdb_2360 CC(C)C1COC1 4.75727 1.814250 1.420100 1.9323 66.86 -0.2416 0.0710 0.3126 896.9405 0.171008 -310.904086 -310.896046 -310.895102 -310.936527 28.895 -1729.163173 -1741.004268 -1751.674431 -1605.148569 2360 gdb_2361 CC(O)C1CCC1 4.86109 1.803250 1.413260 1.3258 67.63 -0.2609 0.0762 0.3371 899.7362 0.171308 -310.910909 -310.902980 -310.902035 -310.942851 29.499 -1733.444667 -1745.355415 -1756.024951 -1609.116936 2361 gdb_2362 CC(O)C1CCO1 4.91263 1.957520 1.828550 1.5499 59.99 -0.2519 0.0719 0.3238 775.8326 0.148110 -346.838279 -346.830803 -346.829859 -346.869919 27.265 -1551.535455 -1561.952732 -1571.436903 -1440.133155 2362 gdb_2363 CC(O)C1COC1 4.92833 1.870360 1.474700 2.5319 60.01 -0.2417 0.0647 0.3064 840.2379 0.147529 -346.829131 -346.821340 -346.820396 -346.861508 27.652 -1545.795003 -1556.014615 -1565.498786 -1434.855177 2363 gdb_2364 CC(C)C1CC1C 3.86368 1.856170 1.462540 0.1150 74.63 -0.2631 0.0867 0.3498 940.6991 0.193625 -274.984614 -274.975884 -274.974940 -275.017256 32.440 -1916.028450 -1929.214297 -1941.070452 -1779.025038 2364 gdb_2365 CC(C)C1CC1O 3.95916 1.947300 1.521280 1.3865 67.58 -0.2526 0.0793 0.3319 878.7042 0.170177 -310.907810 -310.899443 -310.898498 -310.940099 31.093 -1731.500016 -1743.135916 -1753.805451 -1607.390031 2365 gdb_2366 CC(C)C1CN1C 4.04273 1.927150 1.510120 1.2522 71.47 -0.2198 0.0839 0.3037 900.0564 0.182019 -291.015785 -291.007291 -291.006347 -291.048101 31.368 -1786.984362 -1799.429121 -1810.692280 -1656.153756 2366 gdb_2367 CC(C)C1OC1C 4.10259 1.833660 1.498050 1.7580 67.63 -0.2563 0.0865 0.3428 905.0786 0.169584 -310.912792 -310.904256 -310.903312 -310.945500 30.848 -1734.626266 -1746.156117 -1756.826280 -1610.779207 2367 gdb_2368 CC(C)N1CC1C 3.96968 2.010680 1.557660 1.1577 71.81 -0.2199 0.0852 0.3051 884.8360 0.181779 -291.021228 -291.012742 -291.011798 -291.053457 31.530 -1790.399894 -1802.849672 -1814.112831 -1659.514694 2368 gdb_2369 CC(O)C1CC1C 4.02098 1.925460 1.488610 1.4171 67.57 -0.2554 0.0773 0.3327 889.0313 0.170086 -310.909942 -310.901388 -310.900444 -310.942581 31.284 -1732.837866 -1744.356421 -1755.026584 -1608.947509 2369 gdb_2370 CC(O)C1CC1O 4.34336 1.892250 1.596330 2.7316 60.20 -0.2538 0.0726 0.3263 819.3809 0.146991 -346.829378 -346.821353 -346.820409 -346.861558 29.739 -1545.949998 -1556.022772 -1565.506943 -1434.886552 2370 gdb_2371 CC(O)C1CN1C 4.21618 1.999090 1.542600 1.3809 64.50 -0.2248 0.0729 0.2977 848.0778 0.158422 -326.941251 -326.932945 -326.932001 -326.973478 30.215 -1603.880374 -1614.665371 -1624.742538 -1486.108857 2371 gdb_2372 CC(O)C1NC1C 4.15323 1.878650 1.495540 2.2061 64.28 -0.2434 0.0730 0.3164 877.0549 0.158722 -326.952955 -326.944489 -326.943545 -326.985786 30.473 -1611.224739 -1621.909335 -1631.986502 -1493.832238 2372 gdb_2373 CC(O)C1OC1C 4.26655 1.837830 1.520250 1.0408 60.63 -0.2563 0.0709 0.3272 862.2825 0.145911 -346.836177 -346.827815 -346.826871 -346.868970 29.728 -1550.216431 -1560.077735 -1569.561906 -1439.537649 2373 gdb_2374 CC(=O)C1CC1O 4.71503 2.072310 1.765690 3.2276 58.70 -0.2418 -0.0222 0.2196 754.2813 0.123643 -345.663783 -345.656536 -345.655591 -345.695086 26.572 -1442.380265 -1451.164136 -1459.461687 -1344.137456 2374 gdb_2375 CC1CC1C(C)=O 4.36265 1.927670 1.742730 2.5973 65.59 -0.2399 -0.0096 0.2303 815.6819 0.146894 -309.736982 -309.729082 -309.728138 -309.769021 28.531 -1624.646529 -1634.798369 -1644.282540 -1513.750628 2375 gdb_2376 CC1CC1C(N)=O 4.43512 1.982020 1.786380 3.3467 61.84 -0.2437 0.0297 0.2734 778.3064 0.136667 -325.807685 -325.799975 -325.799031 -325.839340 28.182 -1520.409126 -1529.791013 -1538.682188 -1415.649636 2376 gdb_2377 CC1CN1C(C)=O 4.31870 2.246580 1.701660 3.2110 62.11 -0.2409 0.0147 0.2556 774.9858 0.135121 -325.785959 -325.778053 -325.777109 -325.818180 27.646 -1506.775866 -1516.034761 -1524.925936 -1402.371546 2377 gdb_2378 CC1CN1C(N)=O 4.39168 2.356130 1.761330 3.2097 58.11 -0.2434 0.0445 0.2879 733.8474 0.125231 -341.851538 -341.844167 -341.843223 -341.882845 26.881 -1399.323107 -1408.028540 -1416.326719 -1300.722618 2378 gdb_2379 CC1NC1C(C)=O 4.52408 1.927780 1.722690 3.8353 62.24 -0.2386 -0.0158 0.2228 803.2693 0.135276 -325.773014 -325.765199 -325.764255 -325.805121 27.773 -1498.652762 -1507.968760 -1516.859935 -1394.176906 2379 gdb_2380 CC1NC1C(N)=O 4.64985 1.986390 1.740530 4.6502 58.57 -0.2408 0.0232 0.2640 768.5790 0.124823 -341.843824 -341.835988 -341.835044 -341.876168 27.554 -1394.482503 -1402.896143 -1411.194322 -1296.532740 2380 gdb_2381 CC1OC1C(C)=O 4.60584 1.939090 1.762640 3.3936 58.40 -0.2495 -0.0278 0.2217 781.7380 0.122360 -345.655509 -345.647763 -345.646819 -345.687575 27.050 -1437.188255 -1445.658999 -1453.957178 -1339.424236 2381 gdb_2382 CC1OC1C(N)=O 4.43095 1.973610 1.941560 2.5222 53.93 -0.2483 0.0147 0.2630 728.9768 0.112699 -361.731511 -361.724219 -361.723275 -361.762752 26.351 -1336.276023 -1344.142476 -1351.847659 -1244.371682 2382 gdb_2383 CN1CC1C(C)=O 4.64026 1.980940 1.779560 1.6425 62.84 -0.2272 -0.0240 0.2032 782.9893 0.135081 -325.764669 -325.756937 -325.755993 -325.796524 27.559 -1493.416199 -1502.784281 -1511.675456 -1388.782211 2383 gdb_2384 CN1CC1C(N)=O 4.68142 2.039100 1.845100 2.7156 58.92 -0.2241 0.0152 0.2393 743.3879 0.124759 -341.836362 -341.828722 -341.827778 -341.868030 27.277 -1389.800031 -1398.336663 -1406.634842 -1291.426072 2384 gdb_2385 NC(=O)C1CC1O 4.80871 2.146960 1.797440 4.4140 54.82 -0.2359 0.0182 0.2541 717.4239 0.113348 -361.735290 -361.728149 -361.727204 -361.766418 26.216 -1338.647379 -1346.608586 -1354.313142 -1246.672130 2385 gdb_2386 [NH3+]C1CC1C([O-])=O 4.74856 2.175470 1.741510 6.4106 54.14 -0.2475 0.0259 0.2734 721.2983 0.114969 -361.734668 -361.728151 -361.727206 -361.765081 24.430 -1338.257069 -1346.609841 -1354.314397 -1245.833151 2386 gdb_2387 C1CC2(C1)CCC2 5.42719 1.998040 1.975570 0.0187 70.96 -0.2684 0.0879 0.3563 768.2713 0.173033 -273.764642 -273.757898 -273.756954 -273.795180 26.382 -1778.336661 -1790.991635 -1801.661798 -1653.383931 2387 gdb_2388 C1CC2(C1)CCO2 5.78317 2.055650 2.046010 1.5494 63.79 -0.2371 0.0764 0.3135 724.3638 0.149237 -309.693085 -309.686517 -309.685573 -309.723837 24.746 -1597.100766 -1608.088449 -1617.572620 -1485.397262 2388 gdb_2389 C1CC2(C1)COC2 5.83701 1.957840 1.957580 1.9344 63.50 -0.2419 0.0687 0.3106 738.4633 0.149202 -309.683200 -309.676561 -309.675617 -309.714215 24.578 -1590.897840 -1601.840969 -1611.325140 -1479.359370 2389 gdb_2390 C1COC12COC2 6.22101 2.037520 2.028850 2.4446 56.47 -0.2489 0.0618 0.3107 692.6136 0.125312 -345.609230 -345.602813 -345.601868 -345.640070 23.020 -1408.147766 -1417.452470 -1425.750021 -1309.614421 2390 gdb_2391 C1C2(CO1)COC2 6.30271 1.937410 1.937410 0.0004 56.27 -0.2539 0.0525 0.3064 705.9461 0.125547 -345.600825 -345.594416 -345.593472 -345.631769 22.707 -1402.873553 -1412.183277 -1420.481456 -1304.405468 2391 gdb_2392 CC1CC11CCC1 5.09640 1.934060 1.737130 0.0893 71.73 -0.2524 0.0941 0.3465 822.4452 0.171771 -273.764207 -273.756793 -273.755849 -273.795566 28.096 -1778.063694 -1790.298237 -1800.968400 -1653.626150 2392 gdb_2393 CC1CC11CCO1 5.19369 2.035590 1.816980 1.6209 64.52 -0.2205 0.0816 0.3021 771.1722 0.147904 -309.686061 -309.678913 -309.677969 -309.717168 26.513 -1592.693143 -1603.316870 -1612.801041 -1481.212404 2393 gdb_2394 CC1CC11COC1 5.15570 1.980310 1.761710 1.9371 64.33 -0.2394 0.0717 0.3111 779.4214 0.148148 -309.681554 -309.674444 -309.673500 -309.712606 26.220 -1589.864960 -1600.512533 -1609.996704 -1478.349708 2394 gdb_2395 CC1NC11COC1 5.48104 1.967490 1.761460 1.9956 60.93 -0.2420 0.0611 0.3031 763.5419 0.136687 -325.726182 -325.719199 -325.718255 -325.757142 25.476 -1469.265260 -1479.103346 -1487.994521 -1364.069652 2395 gdb_2396 CC1OC11CCC1 5.22278 2.015770 1.791330 1.7780 64.50 -0.2541 0.0794 0.3335 777.8389 0.147746 -309.696507 -309.689415 -309.688471 -309.727433 26.578 -1599.248102 -1609.906970 -1619.391141 -1487.653784 2396 gdb_2397 CC1OC11COC1 5.74999 1.976680 1.766730 1.9948 57.22 -0.2527 0.0694 0.3221 747.3751 0.123915 -345.611239 -345.604364 -345.603420 -345.642095 24.782 -1409.408432 -1418.425736 -1426.723915 -1310.885126 2397 gdb_2398 CN1CC12COC2 5.37196 2.076920 1.853590 1.8567 61.19 -0.2353 0.0687 0.3040 737.8818 0.136413 -325.715372 -325.708476 -325.707532 -325.746141 25.259 -1462.481888 -1472.374567 -1481.265742 -1357.166425 2398 gdb_2399 OC1CC11CCC1 4.82894 2.106410 1.841740 1.2091 64.72 -0.2473 0.0807 0.3280 755.6933 0.148287 -309.686187 -309.679140 -309.678196 -309.717038 26.827 -1592.772209 -1603.459315 -1612.943486 -1481.130828 2399 gdb_2400 OC1CC11CCO1 5.30360 2.113920 1.867650 1.4581 57.47 -0.2244 0.0673 0.2918 717.7921 0.124295 -345.606939 -345.600104 -345.599160 -345.637704 25.285 -1406.710143 -1415.752548 -1424.050727 -1308.129734 2400 gdb_2401 OC1CC11COC1 5.28923 2.054750 1.813230 3.0469 57.34 -0.2401 0.0712 0.3113 725.7276 0.124559 -345.602641 -345.595840 -345.594896 -345.633382 24.974 -1404.013109 -1413.076849 -1421.375028 -1305.417640 2401 gdb_2402 CC1C2CC1C2=O 5.99239 2.136640 1.981220 3.1388 61.45 -0.2386 0.0126 0.2511 696.0142 0.125693 -308.484017 -308.477824 -308.476880 -308.513806 23.780 -1466.251335 -1475.697228 -1483.995407 -1367.314501 2402 gdb_2403 CC1C2NC1C2=O 6.59275 2.098320 1.985010 1.9433 58.63 -0.2480 0.0020 0.2500 680.6404 0.114119 -324.520219 -324.514129 -324.513185 -324.549910 23.057 -1340.364244 -1348.985590 -1356.690773 -1247.743288 2403 gdb_2404 CC1C2OC1C2=O 6.74336 2.111830 1.992600 2.9290 54.56 -0.2583 -0.0126 0.2457 666.8934 0.100798 -344.392695 -344.386610 -344.385666 -344.422425 22.702 -1272.612725 -1280.348656 -1287.460843 -1186.753806 2404 gdb_2405 CN1C2CC1C2=O 3.68228 3.423320 2.277250 1.9429 58.91 -0.2481 0.0028 0.2509 618.7961 0.113338 -324.514429 -324.508287 -324.507343 -324.544176 23.203 -1336.730967 -1345.319683 -1353.024866 -1244.145152 2405 gdb_2406 OC1C2CC1C2=O 6.40173 2.174790 2.044460 2.8713 54.00 -0.2409 0.0032 0.2441 643.0870 0.102194 -344.409533 -344.403693 -344.402749 -344.438937 22.467 -1283.178721 -1291.068392 -1298.180579 -1197.115235 2406 gdb_2407 OC1C2NC1C2=O 6.86137 2.154240 2.040230 1.4526 51.04 -0.2490 -0.0145 0.2345 628.2319 0.090997 -360.446475 -360.440915 -360.439971 -360.475677 21.340 -1157.755988 -1164.932180 -1171.451371 -1077.943118 2407 gdb_2408 OC1C2OC1C2=O 6.98835 2.167740 2.045420 1.4264 47.13 -0.2598 -0.0317 0.2281 615.7009 0.077569 -380.316551 -380.310966 -380.310022 -380.345831 21.045 -1088.498447 -1094.770399 -1100.696594 -1015.472087 2408 gdb_2409 CC1C2CC1C2C 4.60166 2.250130 1.878510 0.1410 72.04 -0.2861 0.1060 0.3921 779.3598 0.172606 -273.735711 -273.728760 -273.727816 -273.766102 27.355 -1760.182198 -1772.707277 -1783.377440 -1635.137224 2409 gdb_2410 CC1C2CC1C2O 4.71494 2.309890 1.922590 1.5909 64.27 -0.2511 0.0733 0.3244 727.7872 0.148931 -309.663477 -309.656789 -309.655844 -309.693614 26.211 -1578.521480 -1589.433861 -1598.917405 -1466.432057 2410 gdb_2411 CC1C2OC1C2C 4.97086 2.247500 1.897920 1.9430 64.56 -0.2343 0.0892 0.3235 745.8129 0.147868 -309.651827 -309.645002 -309.644058 -309.682118 26.299 -1571.211000 -1582.037413 -1591.521584 -1459.218214 2411 gdb_2412 CC1C2OC1C2O 5.02232 2.348590 1.964360 1.7702 57.27 -0.2388 0.0633 0.3021 690.9659 0.124389 -345.578846 -345.572337 -345.571393 -345.608816 24.990 -1389.081533 -1398.328505 -1406.626684 -1290.002254 2412 gdb_2413 CN1C2CC1C2O 3.61281 3.269090 2.162270 2.0425 61.78 -0.1989 0.0725 0.2713 658.8006 0.136550 -325.684055 -325.677377 -325.676433 -325.714204 25.697 -1442.830189 -1452.859665 -1461.750840 -1337.125670 2413 gdb_2414 OC1C2CC1C2O 4.91313 2.400840 2.009860 2.1728 57.06 -0.2502 0.0761 0.3263 670.7171 0.125628 -345.591597 -345.585249 -345.584305 -345.621344 24.863 -1397.082900 -1406.430902 -1414.729081 -1297.863687 2414 gdb_2415 OC1C2NC1C2O 5.10426 2.405260 2.016870 3.1725 53.66 -0.2506 0.0629 0.3135 652.7021 0.114538 -361.630982 -361.625006 -361.624062 -361.660456 23.537 -1273.193171 -1281.885425 -1289.590608 -1180.180022 2415 gdb_2416 OC1C2OC1C2O 5.25565 2.404760 2.021730 2.3367 49.73 -0.2539 0.0494 0.3034 639.0396 0.101437 -381.506605 -381.500640 -381.499696 -381.536099 23.166 -1207.416422 -1215.227027 -1222.339214 -1121.153388 2416 gdb_2417 CC12CC3C1CC23 4.14045 3.344420 2.437200 0.2121 68.53 -0.2800 0.1060 0.3860 633.3115 0.149302 -272.514099 -272.508173 -272.507229 -272.543288 24.129 -1621.461293 -1632.852464 -1642.336635 -1509.033016 2417 gdb_2418 CC12CC3C1CN23 4.26091 3.472440 2.534790 1.6698 64.89 -0.2257 0.1011 0.3268 605.8342 0.137479 -288.547509 -288.541648 -288.540704 -288.576664 23.471 -1493.822198 -1504.364976 -1513.256151 -1387.749959 2418 gdb_2419 CC12CC3C1OC23 4.26017 3.427260 2.450800 1.8455 60.63 -0.2297 0.0821 0.3118 600.4690 0.124987 -308.427345 -308.421584 -308.420640 -308.456472 22.935 -1430.689145 -1440.406121 -1448.704300 -1331.336900 2419 gdb_2420 CC12CN3C1CC23 4.32599 3.328940 2.459380 1.9572 64.67 -0.2267 0.0926 0.3193 615.8041 0.137530 -288.545722 -288.539859 -288.538915 -288.574909 23.450 -1492.700839 -1503.242363 -1512.133538 -1386.648680 2420 gdb_2421 CC12NC3C1NC23 4.36498 3.399080 2.492000 1.2949 60.96 -0.2222 0.0692 0.2914 594.1535 0.126476 -304.583737 -304.578036 -304.577091 -304.612815 22.736 -1367.951422 -1377.705422 -1386.002974 -1268.208239 2421 gdb_2422 CC12NC3C1OC23 4.44562 3.392050 2.484280 1.4736 56.94 -0.2351 0.0602 0.2954 581.4334 0.113398 -324.460752 -324.455096 -324.454152 -324.489828 22.282 -1303.048166 -1311.941851 -1319.647034 -1210.041292 2422 gdb_2423 CC12OC3C1CC23 4.46072 3.311140 2.508140 1.7406 60.59 -0.2274 0.0884 0.3158 596.9693 0.124878 -308.430606 -308.424815 -308.423870 -308.459767 23.030 -1432.735451 -1442.433603 -1450.731155 -1333.404542 2423 gdb_2424 CC12OC3C1NC23 4.52509 3.368890 2.519270 1.0460 57.02 -0.2359 0.0623 0.2982 578.7199 0.113308 -324.462733 -324.457057 -324.456113 -324.491824 22.346 -1304.291262 -1313.172397 -1320.877580 -1211.293800 2424 gdb_2425 CC12OC3C1OC23 4.61927 3.354520 2.509470 0.5216 53.15 -0.2436 0.0546 0.2982 566.3192 0.100203 -344.338878 -344.333257 -344.332312 -344.367958 21.871 -1238.842073 -1246.869168 -1253.980728 -1152.575273 2425 gdb_2426 OC12CC3C1CC23 4.22570 3.478680 2.519030 1.3274 60.97 -0.2545 0.0802 0.3347 587.7217 0.125875 -308.440890 -308.435265 -308.434320 -308.469810 22.903 -1439.188754 -1448.991072 -1457.288624 -1339.706615 2426 gdb_2427 OC12CC3C1OC23 4.41641 3.491430 2.515300 2.8067 53.18 -0.2301 0.0700 0.3000 557.7994 0.101368 -344.350927 -344.345433 -344.344489 -344.379834 21.765 -1246.402929 -1254.509718 -1261.621905 -1160.027570 2427 gdb_2428 OC12CN3C1CC23 4.40278 3.470610 2.543250 1.7406 57.49 -0.2440 0.0724 0.3163 569.9675 0.114109 -324.474954 -324.469400 -324.468456 -324.503856 22.175 -1311.960049 -1320.917740 -1328.622923 -1218.843989 2428 gdb_2429 CC12CC3CC1C23 5.23866 2.737320 2.359370 0.2939 67.57 -0.2384 0.1023 0.3407 648.6045 0.149749 -272.537685 -272.531719 -272.530775 -272.566905 24.285 -1636.261720 -1647.627791 -1657.111962 -1523.852896 2429 gdb_2430 CC12CC3CC1N23 5.45213 2.823770 2.402740 1.6544 63.69 -0.2367 0.0929 0.3297 625.3227 0.138325 -288.590006 -288.584129 -288.583185 -288.619206 23.365 -1520.489448 -1531.022186 -1539.913361 -1414.445447 2430 gdb_2431 CC12CC3CN1C23 5.32142 2.850640 2.440730 1.6011 63.90 -0.2317 0.0969 0.3286 622.1287 0.138081 -288.578155 -288.572298 -288.571354 -288.607328 23.414 -1513.052838 -1523.598127 -1532.489302 -1406.991895 2431 gdb_2432 CC12CC3OC1C23 5.48083 2.781070 2.421810 1.8699 59.89 -0.2245 0.0819 0.3064 610.8271 0.125444 -308.450468 -308.444698 -308.443754 -308.479605 22.938 -1445.199035 -1454.910364 -1463.208543 -1345.853065 2432 gdb_2433 CC12CN3CC1C23 5.50195 2.776820 2.398510 1.8309 63.72 -0.2193 0.0852 0.3045 626.1898 0.138143 -288.564752 -288.558908 -288.557964 -288.593906 23.403 -1504.642335 -1515.195782 -1524.086957 -1398.569469 2433 gdb_2434 CC12OC3CC1C23 5.49442 2.858470 2.488460 1.6431 60.11 -0.2252 0.0905 0.3157 604.1409 0.125438 -308.454820 -308.449050 -308.448106 -308.483947 22.953 -1447.929954 -1457.641284 -1465.939463 -1348.577709 2434 gdb_2435 OC12CC3CC1C23 5.33869 2.822850 2.424130 1.1259 59.95 -0.2393 0.0812 0.3205 601.6966 0.126184 -308.459279 -308.453652 -308.452708 -308.488160 23.100 -1450.728017 -1460.529080 -1468.827259 -1351.221405 2435 gdb_2436 OC12CC3OC1C23 5.59150 2.870530 2.487990 0.8225 52.28 -0.2200 0.0698 0.2898 564.1492 0.101879 -344.371144 -344.365730 -344.364786 -344.399915 21.728 -1259.089278 -1267.246268 -1274.358455 -1172.628578 2436 gdb_2437 OC12CN3CC1C23 5.58980 2.870950 2.467610 2.2337 56.31 -0.2192 0.0704 0.2896 579.2226 0.114563 -324.485629 -324.480142 -324.479197 -324.514423 22.186 -1318.658708 -1327.658442 -1335.362997 -1225.474876 2437 gdb_2438 C1C2CC1C=CC2 4.08870 3.384990 2.627060 0.2213 67.81 -0.2297 0.0237 0.2535 610.8931 0.151987 -272.580839 -272.575444 -272.574500 -272.609505 22.802 -1663.341244 -1675.065622 -1684.549793 -1550.584779 2438 gdb_2439 C1C2CC1N=CO2 4.41983 3.682480 2.901870 1.9921 56.02 -0.2483 0.0166 0.2649 537.4677 0.116975 -324.568597 -324.563663 -324.562719 -324.596956 20.087 -1370.721874 -1380.068621 -1387.773804 -1277.265077 2439 gdb_2440 C1C2CC=CC1O2 4.28774 3.508440 2.722220 1.6920 60.22 -0.2333 0.0066 0.2399 571.8519 0.127757 -308.500974 -308.495760 -308.494815 -308.529551 21.462 -1476.892005 -1486.952229 -1495.249781 -1377.194630 2440 gdb_2441 C1C2CC1CCC2 3.77076 3.174610 2.476270 0.0753 69.67 -0.2736 0.0815 0.3551 661.0410 0.175932 -273.787799 -273.781987 -273.781043 -273.816951 24.312 -1792.867887 -1806.107699 -1816.777862 -1667.045429 2441 gdb_2442 C1C2CC1COC2 4.03796 3.274500 2.615820 1.3591 63.12 -0.2449 0.0834 0.3284 612.2504 0.151704 -309.705971 -309.700363 -309.699418 -309.735032 22.743 -1605.186847 -1616.776938 -1626.260482 -1492.422225 2442 gdb_2443 C1C2CC1OCC2 3.95648 3.331710 2.615300 1.4180 62.84 -0.2343 0.0847 0.3190 613.3067 0.151737 -309.704732 -309.699163 -309.698219 -309.733687 22.921 -1604.409364 -1616.023928 -1625.508099 -1491.578225 2443 gdb_2444 C1C2CC1OCO2 4.17977 3.499040 2.780710 1.6033 55.75 -0.2430 0.0906 0.3336 565.4118 0.127826 -345.625747 -345.620500 -345.619556 -345.654418 21.358 -1418.512332 -1428.551221 -1436.849400 -1318.617920 2444 gdb_2445 C1C2CCCC1O2 3.94208 3.312370 2.565770 1.6059 62.20 -0.2356 0.0773 0.3130 620.0666 0.151884 -309.712115 -309.706440 -309.705496 -309.741317 22.916 -1609.042263 -1620.590311 -1630.074482 -1496.366119 2445 gdb_2446 C1C2CN1CCO2 4.08131 3.477820 2.691040 0.3056 59.38 -0.2102 0.0806 0.2907 586.1368 0.140044 -325.729800 -325.724353 -325.723408 -325.758693 22.049 -1471.535588 -1482.337528 -1491.228075 -1365.042918 2446 gdb_2447 C1C2COCC1O2 4.21049 3.410490 2.730500 1.2476 55.89 -0.2339 0.0936 0.3276 570.7528 0.127717 -345.629842 -345.624505 -345.623560 -345.658674 21.282 -1421.081982 -1431.064395 -1439.361946 -1321.288598 2447 gdb_2448 N=C1CC2CC2O1 5.97452 2.527660 2.074830 2.9826 57.78 -0.2483 0.0256 0.2740 637.9989 0.115352 -324.581067 -324.575415 -324.574471 -324.610507 21.967 -1378.546912 -1387.443107 -1395.148290 -1285.768451 2448 gdb_2449 N=C1OC2CC2O1 6.63738 2.649430 2.182990 4.1001 50.79 -0.2498 0.0512 0.3010 590.6214 0.091371 -360.506446 -360.501147 -360.500203 -360.535490 20.290 -1195.388330 -1202.728303 -1209.247494 -1115.476314 2449 gdb_2450 O=C1CC2CC2C1 5.38713 2.438400 2.012580 2.8244 59.90 -0.2394 -0.0160 0.2233 665.3529 0.126401 -308.540795 -308.534910 -308.533966 -308.570503 22.989 -1501.880041 -1511.519206 -1519.817385 -1402.892378 2450 gdb_2451 O=C1CC2CC2N1 5.97322 2.452410 2.026850 3.6599 56.92 -0.2373 0.0286 0.2660 643.6915 0.115845 -324.608694 -324.603003 -324.602059 -324.638061 22.266 -1395.883103 -1404.754825 -1412.460008 -1303.058834 2451 gdb_2452 O=C1CC2CC2O1 6.12345 2.525550 2.071230 4.1716 52.89 -0.2705 0.0094 0.2799 621.8816 0.103223 -344.483775 -344.478315 -344.477370 -344.513008 20.989 -1329.766245 -1337.894369 -1345.005928 -1243.595454 2452 gdb_2453 O=C1CC2CN2C1 5.65662 2.490340 2.046400 1.9409 56.47 -0.2303 -0.0255 0.2049 640.6005 0.114566 -324.574829 -324.569068 -324.568124 -324.604457 22.109 -1374.632511 -1383.460307 -1391.165490 -1281.972022 2453 gdb_2454 O=C1CC2NC2C1 5.54162 2.489990 2.029660 3.9632 56.71 -0.2395 -0.0132 0.2263 644.1789 0.114987 -324.583090 -324.577341 -324.576397 -324.612718 22.202 -1379.816362 -1388.651689 -1396.356872 -1287.155873 2454 gdb_2455 O=C1CC2OC2C1 5.63966 2.524080 2.040490 2.9125 52.91 -0.2490 -0.0218 0.2272 626.3895 0.102120 -344.466563 -344.460884 -344.459940 -344.496210 21.457 -1318.965560 -1326.956259 -1334.068446 -1233.054557 2455 gdb_2456 O=C1NC2CC2N1 6.26752 2.550390 2.127060 3.9101 53.04 -0.2336 0.0508 0.2843 610.7757 0.104649 -340.664551 -340.658986 -340.658041 -340.693637 21.826 -1282.329702 -1290.391310 -1297.502869 -1195.706477 2456 gdb_2457 O=C1NC2CC2O1 6.53238 2.600580 2.155730 4.7548 49.47 -0.2547 0.0455 0.3002 592.3067 0.092029 -360.540793 -360.535441 -360.534497 -360.569796 20.538 -1216.941381 -1224.248096 -1230.767287 -1137.003637 2457 gdb_2458 O=C1OC2CC2O1 6.76626 2.663330 2.197490 4.8999 45.91 -0.2878 0.0351 0.3229 572.5484 0.079525 -380.414967 -380.409899 -380.408954 -380.443814 19.066 -1150.255372 -1156.851747 -1162.777315 -1076.957301 2458 gdb_2459 CC1=CC2CC2C1 5.90814 2.210760 1.862930 0.2646 69.74 -0.2156 0.0292 0.2447 739.0377 0.149694 -272.589883 -272.583485 -272.582541 -272.619709 25.267 -1669.016435 -1680.111422 -1689.595593 -1556.987881 2459 gdb_2460 CC1=CC2NC2C1 6.06599 2.242720 1.877170 1.3652 66.24 -0.2221 0.0216 0.2438 718.2698 0.138302 -288.628801 -288.622544 -288.621600 -288.658547 24.451 -1544.833659 -1555.127944 -1564.019119 -1439.132278 2460 gdb_2461 CC1=CC2OC2C1 6.13454 2.272510 1.894460 2.0403 62.01 -0.2347 0.0075 0.2422 698.6621 0.125485 -308.512758 -308.506586 -308.505642 -308.542478 23.735 -1484.286571 -1493.745641 -1502.043820 -1385.306439 2461 gdb_2462 CC1=NC2CC2O1 6.54894 2.462070 2.072160 1.1606 57.46 -0.2379 0.0233 0.2611 649.4191 0.114403 -324.582035 -324.576063 -324.575119 -324.611635 22.616 -1379.154340 -1387.849733 -1395.554916 -1286.476281 2462 gdb_2463 NC1=NC2CC2O1 6.64049 2.551350 2.122220 1.5272 54.01 -0.2181 0.0534 0.2715 615.3852 0.104048 -340.637231 -340.631628 -340.630684 -340.666236 22.139 -1265.186156 -1273.223919 -1280.336106 -1178.512103 2463 gdb_2464 CC1CC2CC2C1 5.35561 2.117450 1.795150 0.2777 70.15 -0.2578 0.0823 0.3401 781.8658 0.173753 -273.789182 -273.782512 -273.781568 -273.819482 26.538 -1793.735732 -1806.437141 -1817.107304 -1668.633655 2464 gdb_2465 CC1CC2CC2O1 5.53741 2.288490 1.948510 1.3933 63.51 -0.2331 0.0885 0.3216 718.7505 0.149431 -309.711894 -309.705440 -309.704496 -309.742044 25.134 -1608.903583 -1619.962802 -1629.446973 -1496.822318 2465 gdb_2466 CC1CC2OC2C1 4.27085 2.601710 2.372080 1.8531 62.67 -0.2547 0.0908 0.3455 667.2061 0.149880 -309.720011 -309.713672 -309.712728 -309.749852 24.818 -1613.997074 -1625.128456 -1634.612627 -1501.721908 2466 gdb_2467 CC1OC2CC2O1 5.92590 2.434020 2.081650 0.9020 56.60 -0.2445 0.0956 0.3401 663.0222 0.125156 -345.635513 -345.629316 -345.628372 -345.665367 23.679 -1424.640585 -1434.083341 -1442.381520 -1325.488516 2467 gdb_2468 CN1CC2OC2C1 4.61367 2.679150 2.417870 1.1203 59.68 -0.2046 0.0996 0.3042 637.9871 0.138133 -325.748658 -325.742382 -325.741438 -325.778585 23.878 -1483.369153 -1493.650888 -1502.542063 -1377.525327 2468 gdb_2469 OC1CC2CC2C1 4.20324 2.601180 2.417530 1.4434 62.94 -0.2569 0.0748 0.3318 658.3646 0.150618 -309.718089 -309.711866 -309.710922 -309.747687 25.050 -1612.791001 -1623.995175 -1633.479346 -1500.363351 2469 gdb_2470 OC1CC2CN2C1 4.38149 2.646010 2.459400 1.4713 59.46 -0.2212 0.0711 0.2923 634.4419 0.138896 -325.754267 -325.748166 -325.747222 -325.783787 24.159 -1486.888851 -1497.280400 -1506.171575 -1380.789629 2470 gdb_2471 OC1CC2NC2C1 4.20676 2.743440 2.571290 3.2915 59.45 -0.2441 0.0709 0.3150 623.1732 0.139913 -325.766177 -325.760428 -325.759483 -325.795341 23.537 -1494.362483 -1504.974915 -1513.865462 -1388.039868 2471 gdb_2472 OC1CC2OC2C1 4.43141 2.676210 2.407830 2.7737 55.96 -0.2452 0.0777 0.3229 625.0765 0.125969 -345.642008 -345.635827 -345.634882 -345.671816 23.717 -1428.716256 -1438.169052 -1446.466603 -1329.535321 2472 gdb_2473 N=C1OC2CC1C2 5.40636 2.761530 2.538830 3.0411 58.30 -0.2554 0.0314 0.2868 587.3888 0.116396 -324.567893 -324.562755 -324.561810 -324.596590 20.776 -1370.280108 -1379.498843 -1387.203398 -1277.035408 2473 gdb_2474 O=C1CC2CC1C2 5.02546 2.683090 2.418510 3.0894 60.44 -0.2321 -0.0038 0.2283 614.1857 0.127579 -308.528193 -308.522816 -308.521872 -308.557156 21.718 -1493.972172 -1503.930113 -1512.228292 -1394.517016 2474 gdb_2475 O=C1CC2CC1O2 5.25318 2.742260 2.469990 2.9155 53.03 -0.2334 -0.0197 0.2137 579.4051 0.103092 -344.442225 -344.436972 -344.436028 -344.471156 20.545 -1303.693246 -1311.951264 -1319.063451 -1217.332947 2475 gdb_2476 O=C1CN2CC1C2 5.29239 2.733930 2.464160 2.0133 56.61 -0.2197 -0.0129 0.2069 589.8380 0.115987 -324.552260 -324.547035 -324.546091 -324.581099 20.824 -1360.470260 -1369.634401 -1377.339584 -1267.314666 2476 gdb_2477 O=C1NC2CC1C2 5.32977 2.720370 2.491610 3.7451 56.91 -0.2382 0.0216 0.2598 589.9018 0.116505 -324.585402 -324.580166 -324.579222 -324.614145 21.174 -1381.267163 -1390.424402 -1398.129585 -1288.051329 2477 gdb_2478 O=C1OC2CC1C2 5.44807 2.778500 2.564330 4.3454 53.06 -0.2634 0.0128 0.2762 569.7038 0.104279 -344.469204 -344.464214 -344.463269 -344.497834 19.793 -1320.622811 -1329.045864 -1336.157424 -1234.073632 2478 gdb_2479 CC1=CC2CC1C2 5.26211 2.423820 2.251280 0.2766 69.38 -0.2118 0.0258 0.2377 683.3655 0.150181 -272.557350 -272.551311 -272.550367 -272.586818 24.313 -1648.601685 -1659.921947 -1669.406118 -1536.348482 2479 gdb_2480 CC1=CC2CC1O2 5.53978 2.463700 2.286340 1.9142 61.49 -0.2247 0.0101 0.2348 648.5974 0.125896 -308.473229 -308.467332 -308.466388 -308.502667 23.054 -1459.481768 -1469.113403 -1477.411582 -1360.324678 2480 gdb_2481 CC1CC2CC1C2 4.65879 2.484040 2.304750 0.0627 70.35 -0.2924 0.0916 0.3840 698.5492 0.174636 -273.780933 -273.774787 -273.773843 -273.810420 25.334 -1788.559410 -1801.589634 -1812.259797 -1662.947168 2481 gdb_2482 CC1CC2CC1O2 4.88875 2.582980 2.391570 1.6594 62.96 -0.2425 0.0913 0.3338 656.0419 0.150447 -309.702591 -309.696621 -309.695677 -309.731993 24.007 -1603.065867 -1614.428800 -1623.912971 -1490.515225 2482 gdb_2483 CC1OC2CC1C2 4.93873 2.593540 2.434590 1.5221 63.45 -0.2346 0.0977 0.3323 651.3752 0.150324 -309.701458 -309.695519 -309.694575 -309.730799 24.041 -1602.354899 -1613.737285 -1623.221456 -1489.765979 2483 gdb_2484 OC1CC2CC1C2 4.74486 2.601190 2.399450 1.2978 63.27 -0.2571 0.0830 0.3401 645.9474 0.151089 -309.706371 -309.700467 -309.699523 -309.735674 24.118 -1605.437851 -1616.842199 -1626.326370 -1492.825086 2484 gdb_2485 OC1CC2CC1O2 4.97197 2.707480 2.500320 2.0761 55.65 -0.2442 0.0826 0.3268 603.0496 0.127300 -345.629039 -345.623516 -345.622572 -345.658078 22.389 -1420.578092 -1430.443789 -1438.741968 -1320.914603 2485 gdb_2486 CC12CC3C(C1)C23 4.74271 2.921350 2.504640 0.2996 67.22 -0.2419 0.0930 0.3349 632.1206 0.149594 -272.538255 -272.532309 -272.531365 -272.567413 24.402 -1636.619401 -1647.998021 -1657.482192 -1524.171670 2486 gdb_2487 CC12CC3C(C1)N23 4.78778 3.056920 2.592050 1.6386 63.44 -0.2385 0.0875 0.3261 606.2863 0.138149 -288.590804 -288.584943 -288.583999 -288.619955 23.458 -1520.990200 -1531.532978 -1540.424153 -1414.915451 2487 gdb_2488 CC12CC3C(O1)C23 4.99234 3.054340 2.623860 1.6347 59.74 -0.2267 0.0851 0.3119 589.1686 0.125220 -308.455402 -308.449654 -308.448709 -308.484455 23.104 -1448.295165 -1458.020299 -1466.317851 -1348.896484 2488 gdb_2489 CC12CC3C1N3C2 4.94846 2.935860 2.528700 1.9165 63.35 -0.2318 0.0822 0.3140 613.1706 0.137994 -288.576502 -288.570677 -288.569733 -288.605607 23.462 -1512.015566 -1522.580935 -1531.472110 -1405.911952 2489 gdb_2490 OC12CC3C(C1)C23 4.81089 3.028560 2.589430 1.0451 59.76 -0.2369 0.0753 0.3122 586.1417 0.125797 -308.462932 -308.457154 -308.456209 -308.492031 23.363 -1453.020307 -1462.726617 -1471.024168 -1353.650492 2490 gdb_2491 OC12CC3C1N3C2 5.01147 3.046630 2.614690 2.1865 56.02 -0.2282 0.0654 0.2936 567.2721 0.114057 -324.500425 -324.494665 -324.493721 -324.529748 22.469 -1327.943331 -1336.771755 -1344.476938 -1235.091452 2491 gdb_2492 C#CC(C#C)C#C 2.77780 2.777240 1.464840 0.2200 62.51 -0.2684 0.0267 0.2952 786.1834 0.074439 -268.859550 -268.852048 -268.851104 -268.890837 27.097 -1211.753764 -1216.824665 -1222.750860 -1140.754886 2492 gdb_2493 C#CC(C#C)C#N 2.85134 2.762290 1.479360 3.5654 57.61 -0.2919 0.0039 0.2959 762.5513 0.064106 -284.964138 -284.956993 -284.956049 -284.995268 24.990 -1128.779504 -1133.185245 -1138.518444 -1064.059481 2493 gdb_2494 C#CC(C=O)C#C 2.72779 2.712880 1.439250 2.0689 59.20 -0.2590 -0.0434 0.2157 787.9447 0.074399 -306.044918 -306.037372 -306.036428 -306.076896 26.011 -1191.398000 -1196.440662 -1202.366857 -1120.576707 2494 gdb_2495 O=CC(C#C)C#N 2.77440 2.707380 1.449000 3.0110 54.20 -0.2835 -0.0656 0.2179 766.1068 0.063993 -322.148261 -322.141058 -322.140114 -322.180101 23.992 -1107.642491 -1112.011209 -1117.344408 -1043.111976 2495 gdb_2496 C(=O)C(C#N)C#N 2.80766 2.710850 1.457430 1.6449 49.38 -0.3120 -0.0892 0.2228 745.5458 0.053451 -338.247875 -338.240989 -338.240045 -338.279619 22.097 -1021.547001 -1025.225459 -1029.965662 -963.333619 2496 gdb_2497 C#CC(C=O)C=O 3.10726 2.342860 1.412040 3.4189 55.07 -0.2617 -0.0704 0.1912 791.1688 0.074180 -343.224836 -343.217202 -343.216258 -343.257886 24.978 -1167.622312 -1172.609126 -1178.535321 -1097.217684 2497 gdb_2498 C(=N)N(C=N)C=N 2.94736 2.947010 1.473590 0.0007 61.34 -0.2450 -0.0173 0.2278 777.3909 0.103346 -336.823026 -336.816017 -336.815073 -336.854165 24.407 -1220.899081 -1228.053938 -1235.166125 -1135.203942 2498 gdb_2499 C(=N)N(C=N)C=O 4.45023 2.230910 1.485980 5.2490 56.66 -0.2514 -0.0359 0.2155 758.7463 0.089798 -356.706262 -356.699087 -356.698143 -356.738055 23.895 -1159.899558 -1166.061697 -1172.580888 -1081.352374 2499 gdb_2500 C(=N)N(C=O)C=O 4.51369 2.238390 1.496340 5.1121 51.59 -0.2644 -0.0498 0.2146 738.6691 0.077313 -376.604739 -376.597743 -376.596799 -376.636213 23.000 -1108.463901 -1113.849810 -1119.776005 -1036.454105 2500 gdb_2501 C(=O)N(C=O)C=O 4.48931 2.253850 1.500520 3.1817 46.65 -0.2788 -0.0626 0.2162 719.5108 0.064864 -396.500849 -396.494061 -396.493117 -396.532021 22.070 -1055.542929 -1060.170808 -1065.504007 -990.081190 2501 gdb_2502 CNC(=NC)C#N 3.57511 2.224800 1.396340 2.8699 63.38 -0.2405 -0.0368 0.2037 845.2005 0.112463 -320.768458 -320.760153 -320.759209 -320.800980 27.772 -1335.261341 -1342.492127 -1350.197310 -1244.056673 2502 gdb_2503 CCC(C#C)C#C 3.26113 2.145960 1.366110 0.6598 68.25 -0.2608 0.0347 0.2955 881.0650 0.121954 -271.315027 -271.306790 -271.305846 -271.347185 29.770 -1496.884441 -1505.048334 -1513.346513 -1399.690200 2503 gdb_2504 CCC(C#C)C#N 3.37585 2.136550 1.380800 3.7363 63.24 -0.2853 0.0136 0.2989 856.9377 0.111711 -287.422111 -287.414238 -287.413294 -287.454107 27.648 -1415.476444 -1422.979569 -1430.684752 -1324.557920 2504 gdb_2505 CCC(C#N)C#N 3.35505 2.171050 1.390650 4.3660 58.34 -0.3386 -0.0102 0.3284 833.2195 0.101328 -303.525517 -303.517990 -303.517045 -303.557340 25.660 -1331.760468 -1338.591531 -1345.703091 -1247.110759 2505 gdb_2506 CNC(C#C)C#N 3.27325 2.280690 1.416520 4.2783 59.99 -0.2564 0.0002 0.2566 823.8423 0.100469 -303.453218 -303.445456 -303.444512 -303.485150 26.903 -1286.392195 -1293.075793 -1300.187980 -1201.810884 2506 gdb_2507 CNC(C#N)C#N 3.38988 2.265910 1.430440 3.9215 55.24 -0.2788 -0.0227 0.2562 800.7640 0.089961 -319.556235 -319.548778 -319.547834 -319.588020 25.031 -1202.432118 -1208.417927 -1214.937118 -1124.135938 2507 gdb_2508 COC(C#C)C#C 3.33382 2.326930 1.435060 1.2257 61.73 -0.2688 0.0070 0.2758 820.8154 0.097903 -307.221351 -307.213380 -307.212436 -307.253368 27.979 -1301.768676 -1308.321752 -1315.433939 -1217.600893 2508 gdb_2509 COC(C#C)C#N 3.44081 2.317790 1.450160 3.0851 56.84 -0.2904 -0.0150 0.2754 797.4110 0.087497 -323.326298 -323.318647 -323.317702 -323.358190 26.004 -1219.019691 -1224.884390 -1231.402954 -1141.150844 2509 gdb_2510 COC(C#N)C#N 3.40959 2.358670 1.459330 4.3677 51.87 -0.3184 -0.0403 0.2781 775.2676 0.076999 -339.426816 -339.419476 -339.418532 -339.458581 24.111 -1133.491470 -1138.662144 -1144.588339 -1061.920303 2510 gdb_2511 C#CC(CO)C#C 3.46009 2.160160 1.396850 1.0679 61.13 -0.2613 0.0259 0.2872 825.2619 0.098959 -307.237880 -307.230076 -307.229131 -307.269630 28.086 -1312.140772 -1318.798642 -1325.910202 -1227.805445 2511 gdb_2512 OCC(C#C)C#N 3.53516 2.159930 1.408520 2.8869 56.12 -0.2834 0.0066 0.2900 803.8360 0.088524 -323.343769 -323.336261 -323.335317 -323.375443 26.128 -1229.982901 -1235.937334 -1242.456525 -1151.977257 2512 gdb_2513 CNC(=NC)C=O 4.23510 2.014710 1.390690 2.9385 62.88 -0.2272 -0.0657 0.1615 856.4745 0.122752 -341.835557 -341.827042 -341.826098 -341.868534 28.565 -1389.294886 -1397.282448 -1405.580627 -1291.742337 2513 gdb_2514 CCC(C=O)C#C 3.36729 2.052050 1.355590 2.3015 63.86 -0.2523 -0.0319 0.2203 878.6883 0.121871 -308.496245 -308.487945 -308.487001 -308.529245 28.658 -1473.924515 -1482.048246 -1490.346425 -1377.002612 2514 gdb_2515 CCC(C=O)C#N 2.99604 2.301060 1.383860 2.5765 58.27 -0.2805 -0.0514 0.2291 846.3506 0.111493 -324.603415 -324.595523 -324.594579 -324.636101 26.521 -1392.570483 -1400.061058 -1407.766241 -1301.828916 2515 gdb_2516 CNC(C=O)C#C 3.76760 2.091380 1.473470 1.3827 60.49 -0.2294 -0.0350 0.1943 820.7990 0.110691 -324.529724 -324.521647 -324.520703 -324.562126 27.834 -1346.328717 -1353.703203 -1361.408386 -1255.408938 2516 gdb_2517 CNC(C=O)C#N 3.31112 2.187520 1.397830 3.2799 55.61 -0.2636 -0.0593 0.2042 826.4272 0.100233 -340.632075 -340.624198 -340.623254 -340.665221 25.891 -1261.950719 -1268.561527 -1275.673714 -1177.875181 2517 gdb_2518 COC(C=O)C#C 3.19928 2.305470 1.423030 1.4184 57.62 -0.2500 -0.0446 0.2053 821.0943 0.097670 -344.402806 -344.394688 -344.393744 -344.435829 27.053 -1278.957468 -1285.417674 -1292.529861 -1195.164937 2518 gdb_2519 COC(C=O)C#N 3.47019 2.211670 1.433660 3.8157 51.80 -0.2837 -0.0601 0.2236 800.5328 0.087214 -360.508088 -360.500263 -360.499319 -360.541364 25.086 -1196.418700 -1202.173585 -1208.692776 -1119.162302 2519 gdb_2520 OCC(C=O)C#C 3.33923 2.133320 1.380000 2.5991 56.74 -0.2526 -0.0323 0.2204 828.3881 0.098546 -344.416821 -344.408825 -344.407881 -344.449447 27.275 -1287.752007 -1294.288768 -1301.400955 -1203.710354 2520 gdb_2521 OCC(C=O)C#N 3.17993 2.296560 1.409070 1.2156 51.11 -0.2812 -0.0587 0.2226 794.6414 0.088166 -360.523204 -360.515602 -360.514657 -360.555659 25.150 -1205.904126 -1211.798945 -1218.317509 -1128.132543 2521 gdb_2522 CCC(C=O)C=O 2.62914 2.425830 1.345340 2.0129 58.75 -0.2583 -0.0554 0.2029 877.0696 0.121695 -345.674929 -345.666728 -345.665783 -345.708248 27.384 -1449.374480 -1457.559707 -1465.857259 -1352.396729 2522 gdb_2523 CCN(C=N)C=O 3.79419 2.078680 1.486990 5.3542 61.07 -0.2412 -0.0181 0.2232 833.0331 0.124257 -341.853951 -341.846031 -341.845087 -341.886664 26.857 -1400.837286 -1409.198216 -1417.496395 -1303.119075 2523 gdb_2524 CCN(C=O)C=O 3.87494 2.073600 1.497540 5.7673 56.17 -0.2521 -0.0367 0.2154 813.7678 0.111745 -361.753989 -361.746208 -361.745263 -361.786586 25.989 -1350.381170 -1357.940771 -1365.645327 -1259.327732 2524 gdb_2525 CNC(C=O)C=O 3.43242 2.130970 1.396060 4.2230 55.26 -0.2483 -0.0460 0.2024 839.3759 0.109980 -361.705669 -361.697364 -361.696419 -361.739556 26.927 -1320.059935 -1327.290722 -1334.995277 -1229.815984 2525 gdb_2526 COC(C=O)C=O 3.90626 2.077150 1.452870 2.2647 52.12 -0.2513 -0.0542 0.1970 801.6864 0.097740 -381.585428 -381.577564 -381.576619 -381.617877 25.801 -1256.878564 -1263.497529 -1270.609089 -1172.469819 2526 gdb_2527 C(C(C=O)C=O)O 2.70156 2.493560 1.372070 2.0256 51.39 -0.2609 -0.0564 0.2045 821.5791 0.098340 -381.594558 -381.586556 -381.585612 -381.627876 26.134 -1262.607721 -1269.140090 -1276.252277 -1178.744281 2527 gdb_2528 CCC(CC)C#C 3.38371 1.854470 1.295220 0.5756 73.21 -0.2591 0.0544 0.3135 986.2349 0.169347 -273.764093 -273.755127 -273.754183 -273.797181 32.356 -1777.992158 -1789.252807 -1799.922970 -1654.639577 2528 gdb_2529 CCC(CC)C#N 3.51081 1.851820 1.309930 3.8602 68.04 -0.3136 0.0354 0.3490 961.5919 0.159200 -289.873479 -289.864869 -289.863925 -289.906419 30.235 -1698.028686 -1708.623548 -1718.700715 -1580.960607 2529 gdb_2530 CCC(CO)C#C 2.97259 2.070670 1.296380 1.3403 66.08 -0.2611 0.0549 0.3160 933.0347 0.145877 -309.684774 -309.675988 -309.675044 -309.717777 31.119 -1591.885539 -1601.481407 -1610.965578 -1481.594557 2530 gdb_2531 CCC(CO)C#N 3.60536 1.881020 1.324180 3.2293 60.84 -0.2830 0.0266 0.3096 909.2744 0.136003 -325.794835 -325.786562 -325.785618 -325.827489 28.763 -1512.345636 -1521.374235 -1530.265410 -1408.213027 2531 gdb_2532 CCC(NC)C#N 3.14730 2.065280 1.323160 4.4760 65.13 -0.2442 0.0296 0.2738 926.5736 0.147817 -305.904676 -305.896168 -305.895224 -305.937607 29.577 -1569.000913 -1578.770601 -1588.254772 -1458.304561 2532 gdb_2533 CCC(OC)C#C 3.25634 2.095040 1.352200 0.8236 66.75 -0.2624 0.0390 0.3014 916.5282 0.145426 -309.676929 -309.668207 -309.667263 -309.709861 30.661 -1586.962731 -1596.598759 -1606.082930 -1476.627196 2533 gdb_2534 CCC(OC)C#N 3.28303 2.108880 1.362700 3.3389 61.70 -0.2858 0.0187 0.3045 893.1407 0.135096 -325.784144 -325.775740 -325.774796 -325.816962 28.680 -1505.636937 -1514.583333 -1523.474508 -1401.607240 2534 gdb_2535 CNC(CN)C#N 3.11621 2.138050 1.344540 4.7523 61.69 -0.2349 0.0324 0.2673 892.4219 0.137404 -321.949791 -321.941525 -321.940581 -321.982264 28.838 -1448.706810 -1457.739175 -1466.630350 -1344.100433 2535 gdb_2536 CNC(CO)C#N 3.33713 2.121480 1.501220 3.4684 57.75 -0.2423 0.0243 0.2666 831.3134 0.124754 -341.827199 -341.819096 -341.818152 -341.859724 27.937 -1384.050166 -1392.296261 -1400.594440 -1286.213982 2536 gdb_2537 COC(CN)C#N 3.30039 2.160550 1.379010 3.1904 58.12 -0.2521 0.0163 0.2684 861.1950 0.124573 -341.826148 -341.817938 -341.816994 -341.858698 28.043 -1383.390654 -1391.569606 -1399.867785 -1285.570158 2537 gdb_2538 COC(CO)C#C 3.28845 2.170250 1.377270 1.9971 59.50 -0.2620 0.0272 0.2891 859.9372 0.122623 -345.600227 -345.592004 -345.591059 -345.632634 28.896 -1402.498303 -1410.669725 -1418.967276 -1304.948264 2538 gdb_2539 COC(CO)C#N 3.02762 2.443840 1.588080 4.1035 54.35 -0.2851 0.0123 0.2974 789.0501 0.112033 -361.704536 -361.696577 -361.695633 -361.736878 26.979 -1319.348968 -1326.796872 -1334.502055 -1228.135514 2539 gdb_2540 C#CC(CO)CO 3.96354 1.881620 1.340740 3.0923 59.08 -0.2508 0.0459 0.2967 865.0086 0.123361 -345.608831 -345.600739 -345.599795 -345.640944 29.064 -1407.897390 -1416.151016 -1424.449195 -1310.162863 2540 gdb_2541 C(C(CO)C#N)O 3.67743 1.908560 1.334720 2.2865 53.65 -0.2804 0.0155 0.2959 858.9367 0.112585 -361.714817 -361.706789 -361.705844 -361.747353 27.444 -1325.800388 -1333.204994 -1340.909549 -1234.708671 2541 gdb_2542 CCC(CC)C=O 3.30271 1.842770 1.294290 2.6770 68.16 -0.2452 -0.0189 0.2263 982.2594 0.169173 -310.941183 -310.932124 -310.931179 -310.975338 31.230 -1752.441874 -1763.643537 -1774.313073 -1629.502821 2542 gdb_2543 CCC(CO)C=O 3.44650 1.883230 1.320090 3.9073 61.17 -0.2432 -0.0154 0.2278 923.7441 0.145728 -346.861463 -346.852687 -346.851743 -346.895032 29.935 -1566.083624 -1575.685139 -1585.169310 -1455.891789 2543 gdb_2544 CCC(OC)C=O 2.78650 2.226680 1.341320 1.9328 61.68 -0.2436 -0.0301 0.2135 919.2043 0.145213 -346.855622 -346.846859 -346.845914 -346.889275 29.611 -1562.418344 -1572.028017 -1581.511560 -1452.279219 2544 gdb_2545 CCN(CC)C=O 3.09652 2.085440 1.424200 3.7788 65.74 -0.2384 0.0333 0.2717 911.9146 0.159134 -327.010419 -327.001811 -327.000866 -327.044137 29.767 -1647.283916 -1657.879406 -1667.955945 -1530.448015 2545 gdb_2546 COC(CO)C=O 2.79435 2.428020 1.494870 3.2632 54.01 -0.2470 -0.0337 0.2134 828.2977 0.122190 -382.776658 -382.768333 -382.767389 -382.809889 27.921 -1376.534490 -1384.641279 -1392.939458 -1279.245495 2546 gdb_2547 C(C(CO)C=O)O 3.49905 1.911230 1.324960 3.2296 53.69 -0.2506 -0.0217 0.2288 875.2364 0.122471 -382.781806 -382.773292 -382.772347 -382.815241 28.588 -1379.764907 -1387.753096 -1396.050648 -1282.603923 2547 gdb_2548 CCC(CC)CC 2.15815 2.156290 1.205520 0.0428 77.99 -0.2984 0.0907 0.3891 1106.1305 0.216646 -276.202311 -276.192573 -276.191629 -276.236685 34.960 -2052.292657 -2066.623080 -2079.665227 -1903.005129 2548 gdb_2549 CCC(CC)CO 2.29738 2.136740 1.220520 1.3442 71.01 -0.2612 0.0795 0.3407 1050.7496 0.193227 -312.124760 -312.115218 -312.114274 -312.159031 33.705 -1867.295474 -1879.971156 -1891.827311 -1731.058250 2549 gdb_2550 CCC(CC)OC 3.37774 1.846850 1.302110 0.9710 71.16 -0.2427 0.0838 0.3265 1006.5324 0.192655 -312.120708 -312.111188 -312.110244 -312.154830 33.384 -1864.752808 -1877.442295 -1889.298450 -1728.422085 2550 gdb_2551 CCC(CO)CO 2.32831 2.184350 1.232110 1.9788 63.73 -0.2536 0.0725 0.3261 998.5187 0.169955 -348.047695 -348.038472 -348.037528 -348.081467 32.362 -1682.603260 -1693.701384 -1704.371547 -1559.167847 2551 gdb_2552 CCC(CO)OC 2.85748 2.158140 1.430850 2.0769 63.93 -0.2497 0.0738 0.3234 922.4934 0.169850 -348.045786 -348.036790 -348.035846 -348.079296 31.520 -1681.405345 -1692.645914 -1703.316077 -1557.805525 2552 gdb_2553 COC(CO)CO 3.58012 1.941280 1.349420 1.0933 56.52 -0.2501 0.0627 0.3127 891.0080 0.146813 -383.966179 -383.957419 -383.956475 -384.000431 30.075 -1495.118004 -1504.728931 -1514.213102 -1385.098733 2553 gdb_2554 C(C(CO)CO)O 3.69485 1.752610 1.277660 2.8475 56.49 -0.2502 0.0631 0.3133 922.8400 0.147544 -383.973315 -383.964834 -383.963889 -384.006032 30.153 -1499.595908 -1509.381911 -1518.865454 -1388.613411 2554 gdb_2555 C#CC1(CC1)C#C 3.66511 2.516530 1.689490 1.0166 66.61 -0.2386 0.0281 0.2667 739.7382 0.099242 -270.097243 -270.090084 -270.089140 -270.127903 27.026 -1360.565641 -1367.628883 -1374.741070 -1275.802353 2555 gdb_2556 C#CC1(CC1)C#N 3.68672 2.550570 1.709120 4.1164 61.30 -0.2669 0.0064 0.2733 716.2503 0.089077 -286.203815 -286.197043 -286.196098 -286.234302 24.791 -1278.836359 -1285.253266 -1291.771830 -1200.341886 2556 gdb_2557 C#CC1(CN1)C#C 3.72010 2.562400 1.701340 1.5072 63.30 -0.2447 0.0101 0.2549 719.8233 0.087956 -286.134060 -286.127075 -286.126130 -286.164626 25.988 -1235.064469 -1241.347716 -1247.866280 -1156.619569 2557 gdb_2558 C#CC1(CN1)C#N 3.73699 2.599300 1.720920 4.8295 58.00 -0.2705 -0.0122 0.2584 696.7262 0.077695 -302.238859 -302.232243 -302.231299 -302.269255 23.833 -1152.222613 -1157.848231 -1163.774426 -1080.048411 2558 gdb_2559 C#CC1(CO1)C#C 3.76122 2.598320 1.709920 1.6860 59.38 -0.2651 -0.0069 0.2583 704.2482 0.075031 -306.012858 -306.005974 -306.005030 -306.043396 25.208 -1171.280061 -1176.738135 -1182.664330 -1099.555155 2559 gdb_2560 C#CC1(CO1)C#N 3.78607 2.632460 1.729840 3.7991 54.23 -0.2923 -0.0305 0.2617 681.4227 0.064742 -322.115604 -322.109084 -322.108140 -322.145969 23.087 -1087.149930 -1091.947236 -1097.280435 -1021.693839 2560 gdb_2561 C1CC1(C#N)C#N 3.72779 2.572280 1.727520 4.7105 56.13 -0.3096 -0.0172 0.2924 693.5702 0.078815 -302.306944 -302.300539 -302.299595 -302.337244 22.667 -1194.946563 -1200.704586 -1206.630781 -1122.712120 2561 gdb_2562 C1C(N1)(C#N)C#N 3.79096 2.614630 1.738740 4.2269 52.95 -0.3062 -0.0372 0.2690 674.7042 0.067274 -318.339586 -318.333317 -318.332373 -318.369804 21.809 -1066.825541 -1071.779724 -1077.112923 -1000.917016 2562 gdb_2563 C1C(O1)(C#N)C#N 3.83770 2.648310 1.747460 3.7521 49.18 -0.3402 -0.0566 0.2836 659.7904 0.054280 -338.214346 -338.208157 -338.207212 -338.244541 21.125 -1000.507252 -1004.623084 -1009.362659 -941.321858 2563 gdb_2564 C#CC1(CC1)C=O 4.58943 2.202500 1.681580 2.1229 61.30 -0.2564 -0.0315 0.2249 730.4353 0.099518 -307.283509 -307.276421 -307.275476 -307.314436 25.669 -1340.773380 -1347.880547 -1354.992106 -1255.921613 2564 gdb_2565 C1CC1(C=O)C#N 4.59110 2.233880 1.699850 2.4123 56.04 -0.2811 -0.0517 0.2295 706.4177 0.089342 -323.389193 -323.382492 -323.381548 -323.419907 23.482 -1258.486870 -1264.947702 -1271.466893 -1179.878817 2565 gdb_2566 O=CC1(CN1)C#C 4.72880 2.234630 1.703780 1.8095 57.87 -0.2607 -0.0465 0.2142 708.9615 0.088496 -323.320574 -323.313760 -323.312816 -323.351197 24.471 -1215.427830 -1221.817754 -1228.336945 -1136.762674 2566 gdb_2567 O=CC1(CN1)C#N 4.74103 2.263250 1.721330 2.8639 52.68 -0.2940 -0.0677 0.2263 685.5414 0.078181 -339.424322 -339.417869 -339.416924 -339.454749 22.397 -1131.926462 -1137.653737 -1143.579304 -1059.515689 2567 gdb_2568 O=CC1(CO1)C#C 3.14427 3.083220 1.735770 2.3741 54.02 -0.2663 -0.0466 0.2198 687.5349 0.075249 -343.195060 -343.188261 -343.187316 -343.225835 23.934 -1148.937604 -1154.448388 -1160.373955 -1077.105393 2568 gdb_2569 O=CC1(CO1)C#N 4.78423 2.279250 1.717240 2.2343 48.82 -0.2918 -0.0778 0.2141 674.7265 0.064771 -359.295180 -359.288646 -359.287702 -359.325943 21.976 -1063.159633 -1067.947527 -1073.280726 -997.697267 2569 gdb_2570 C1CC1(C=O)C=O 3.89416 2.456260 1.702860 3.0370 55.72 -0.2514 -0.0358 0.2156 715.0251 0.099896 -344.464356 -344.457395 -344.456451 -344.495473 24.265 -1317.580647 -1324.766880 -1331.879067 -1232.592083 2570 gdb_2571 C1C(N1)(C=O)C=O 4.06461 2.464260 1.726980 2.0186 52.20 -0.2605 -0.0520 0.2084 692.9629 0.088765 -360.502298 -360.495547 -360.494603 -360.533163 23.243 -1192.785422 -1199.214252 -1205.733443 -1114.016100 2571 gdb_2572 C1C(O1)(C=O)C=O 4.04354 2.496150 1.722160 2.4006 48.50 -0.2613 -0.0659 0.1954 682.2051 0.075381 -380.373644 -380.366854 -380.365910 -380.404757 22.782 -1124.324818 -1129.840622 -1135.766817 -1052.448682 2572 gdb_2573 CCC1(CC1)CC 2.69458 2.481610 1.615210 0.1209 74.08 -0.2621 0.0816 0.3437 894.3035 0.194180 -274.983908 -274.975372 -274.974428 -275.016521 31.947 -1915.585429 -1928.893013 -1940.749168 -1778.563819 2573 gdb_2574 CCC1(CO1)CC 3.79742 2.031960 1.593590 1.6915 66.92 -0.2581 0.0903 0.3484 870.2615 0.170241 -310.909944 -310.901616 -310.900672 -310.942566 30.315 -1732.839121 -1744.499493 -1755.169656 -1608.938096 2574 gdb_2575 CCC1(CC1)OC 2.95335 2.597020 1.728820 1.0756 67.36 -0.2455 0.0848 0.3303 826.4594 0.169954 -310.899911 -310.891559 -310.890614 -310.932271 30.512 -1726.543323 -1738.188635 -1748.858170 -1602.477891 2575 gdb_2576 CCC1(CC1)CO 2.74063 2.566350 1.654440 1.2836 67.36 -0.2610 0.0729 0.3339 843.7051 0.170653 -310.905485 -310.897107 -310.896162 -310.938066 30.712 -1730.041058 -1741.670055 -1752.339590 -1606.114306 2576 gdb_2577 CCC1(CO)CN1 2.91128 2.658120 1.765060 2.2564 63.32 -0.2460 0.0656 0.3116 793.4395 0.160118 -326.950279 -326.942327 -326.941383 -326.982336 29.250 -1609.545525 -1620.552660 -1630.629827 -1491.667332 2577 gdb_2578 CCC1(CO)CO1 2.94296 2.710440 1.785720 1.8786 59.78 -0.2577 0.0737 0.3314 774.9516 0.147284 -346.832352 -346.824437 -346.823493 -346.864605 28.609 -1547.816209 -1557.958010 -1567.442181 -1436.798572 2578 gdb_2579 COC1(CC1)CO 2.99162 2.693030 1.766580 2.1303 60.25 -0.2520 0.0800 0.3321 776.0873 0.146925 -346.821929 -346.813955 -346.813011 -346.853955 28.922 -1541.275683 -1551.380461 -1560.864632 -1430.115601 2579 gdb_2580 C1CC1(CO)CO 3.18039 2.535990 1.759060 3.1439 60.42 -0.2469 0.0584 0.3053 770.5037 0.148000 -346.831385 -346.823632 -346.822687 -346.863002 28.754 -1547.209408 -1557.452865 -1566.936409 -1435.792675 2580 gdb_2581 C1C(N1)(CO)CO 3.18750 2.654400 1.826580 2.0775 56.38 -0.2529 0.0659 0.3188 737.1240 0.137467 -362.875945 -362.868549 -362.867605 -362.907376 27.240 -1426.567038 -1436.145335 -1445.036510 -1321.410962 2581 gdb_2582 C1C(O1)(CO)CO 3.28737 2.634130 1.806700 2.8417 52.88 -0.2554 0.0582 0.3136 726.7973 0.124372 -382.755486 -382.748110 -382.747166 -382.786944 26.749 -1363.248870 -1371.951165 -1380.249344 -1264.847301 2582 gdb_2583 CCC1(CC1)C#C 2.94470 2.673430 1.681940 0.7085 70.34 -0.2400 0.0559 0.2959 807.1004 0.146707 -272.544060 -272.536182 -272.535238 -272.575648 29.530 -1640.262090 -1650.428364 -1659.912535 -1529.339207 2583 gdb_2584 CCC1(CC1)C#N 2.99498 2.685060 1.703290 4.0838 64.99 -0.2842 0.0365 0.3207 783.5522 0.136606 -288.652757 -288.645259 -288.644315 -288.684211 27.292 -1559.866265 -1569.381811 -1578.272986 -1455.236669 2584 gdb_2585 CCC1(CN1)C#C 2.98991 2.725410 1.698760 1.8786 66.70 -0.2437 0.0434 0.2871 785.1717 0.135459 -288.581699 -288.574018 -288.573074 -288.613150 28.497 -1515.276730 -1524.677443 -1533.568618 -1410.645252 2585 gdb_2586 CCC1(CN1)C#N 3.02692 2.749010 1.719630 4.8629 61.46 -0.2728 0.0227 0.2955 762.0576 0.125230 -304.688809 -304.681478 -304.680534 -304.720120 26.386 -1433.885048 -1442.616208 -1450.914387 -1335.543092 2586 gdb_2587 CCC1(CO1)C#C 3.07515 2.736840 1.720620 1.6841 62.99 -0.2610 0.0257 0.2867 765.8129 0.122628 -308.464824 -308.457202 -308.456258 -308.496363 27.773 -1454.207554 -1462.756737 -1471.054916 -1356.368861 2587 gdb_2588 CCC1(CO1)C#N 3.10899 2.764710 1.741410 3.7775 57.92 -0.2986 0.0035 0.3021 742.9978 0.112284 -324.570035 -324.562741 -324.561797 -324.601461 25.729 -1371.624232 -1379.490058 -1387.195241 -1280.092005 2588 gdb_2589 CNC1(CC1)C#N 3.16954 2.700090 1.759390 4.7192 61.71 -0.2375 0.0296 0.2671 751.8157 0.124923 -304.683966 -304.676520 -304.675576 -304.715386 26.910 -1430.846022 -1439.505018 -1447.803198 -1332.572465 2589 gdb_2590 COC1(CC1)C#C 3.16587 2.821260 1.785270 1.0263 63.61 -0.2420 0.0377 0.2797 745.3473 0.122590 -308.455477 -308.447878 -308.446934 -308.486801 27.909 -1448.342228 -1456.905843 -1465.204022 -1350.368620 2590 gdb_2591 COC1(CC1)C#N 3.16324 2.879130 1.808660 3.5623 58.43 -0.2750 0.0173 0.2923 722.2829 0.112319 -324.562156 -324.554887 -324.553943 -324.593375 25.826 -1366.680089 -1374.561602 -1382.266785 -1275.017967 2591 gdb_2592 NCC1(CN1)C#N 3.08314 2.770370 1.734270 6.0077 58.21 -0.2576 0.0258 0.2834 738.3162 0.114381 -320.728167 -320.720932 -320.719988 -320.759351 25.927 -1309.978376 -1317.880597 -1325.585780 -1217.934101 2592 gdb_2593 NCC1(CO1)C#N 3.18556 2.780070 1.762850 4.8568 54.59 -0.2570 0.0066 0.2636 717.8868 0.101599 -340.610046 -340.602891 -340.601946 -340.641278 25.182 -1248.127324 -1255.191192 -1262.302752 -1162.850733 2593 gdb_2594 C#CC1(CC1)CO 2.92428 2.829910 1.711150 1.3442 63.40 -0.2512 0.0419 0.2931 758.8998 0.123562 -308.466070 -308.458518 -308.457574 -308.497475 27.969 -1454.989431 -1463.582539 -1471.880718 -1357.066651 2594 gdb_2595 C1CC1(CO)C#N 3.00540 2.789650 1.725600 3.2324 58.10 -0.2839 0.0232 0.3071 738.4787 0.113308 -324.573480 -324.566253 -324.565309 -324.604808 25.873 -1373.786001 -1381.693869 -1389.399052 -1282.192277 2595 gdb_2596 OCC1(CN1)C#C 3.00066 2.852060 1.728980 1.6569 59.82 -0.2538 0.0330 0.2868 737.6976 0.112226 -324.503356 -324.495969 -324.495025 -324.534751 26.955 -1329.782560 -1337.590027 -1345.295210 -1238.230879 2596 gdb_2597 OCC1(CN1)C#N 3.07354 2.820580 1.743900 3.9050 54.65 -0.2799 0.0127 0.2926 717.4850 0.101807 -340.609236 -340.602142 -340.601198 -340.640590 24.980 -1247.619041 -1254.721188 -1261.833375 -1162.419007 2597 gdb_2598 OCC1(CO1)C#C 3.22244 2.722980 1.749960 1.7858 55.96 -0.2646 0.0189 0.2835 721.4380 0.099460 -344.384630 -344.377342 -344.376397 -344.416008 26.206 -1267.551865 -1274.532902 -1281.644462 -1182.727081 2598 gdb_2599 OCC1(CO1)C#N 3.21799 2.782500 1.768560 4.3201 50.98 -0.2923 -0.0035 0.2888 699.1987 0.089100 -360.488733 -360.481789 -360.480845 -360.519919 24.175 -1184.273263 -1190.580983 -1197.100174 -1105.705371 2599 gdb_2600 CCC1(CC1)C=O 3.10400 2.619510 1.720510 2.8513 65.17 -0.2480 -0.0151 0.2329 787.0855 0.147133 -309.727110 -309.719431 -309.718487 -309.758691 28.076 -1618.451760 -1628.742280 -1638.226451 -1507.268460 2600 gdb_2601 CCC1(CN1)C=O 3.10115 2.690060 1.734780 2.9423 61.29 -0.2473 -0.0239 0.2234 766.5243 0.135722 -325.765414 -325.757830 -325.756886 -325.797010 27.270 -1493.883693 -1503.344647 -1512.235822 -1389.087180 2601 gdb_2602 CCC1(CO1)C=O 3.08328 2.767980 1.752750 2.1673 57.86 -0.2578 -0.0374 0.2204 748.6572 0.122833 -345.646761 -345.639221 -345.638277 -345.678533 26.553 -1431.698807 -1440.298817 -1448.596996 -1333.750299 2602 gdb_2603 COC1(CC1)C=O 3.36217 2.762830 1.822380 2.8418 58.76 -0.2422 -0.0212 0.2210 726.8742 0.122950 -345.637577 -345.630139 -345.629195 -345.668891 26.594 -1425.935764 -1434.599781 -1442.897960 -1327.699857 2603 gdb_2604 C1CC1(CO)C=O 3.50837 2.557080 1.768210 3.1603 58.28 -0.2577 -0.0290 0.2286 733.8680 0.124281 -345.651111 -345.643927 -345.642983 -345.682205 26.217 -1434.428471 -1443.251875 -1451.550054 -1336.054512 2604 gdb_2605 OCC1(CN1)C=O 3.53337 2.609550 1.780680 2.8753 54.37 -0.2569 -0.0380 0.2190 713.8518 0.112789 -361.688335 -361.681220 -361.680276 -361.719508 25.455 -1309.182694 -1317.160216 -1324.865399 -1217.235683 2605 gdb_2606 OCC1(CO1)C=O 3.62284 2.613530 1.778130 3.1179 50.97 -0.2628 -0.0523 0.2106 699.9619 0.099916 -381.567301 -381.560304 -381.559359 -381.598325 24.752 -1245.503709 -1252.666724 -1259.778283 -1160.200763 2606 gdb_2607 C#CC#CCC#N 12.30541 1.012480 0.940920 3.5663 67.34 -0.2648 -0.0359 0.2289 1108.4508 0.065207 -284.993731 -284.986669 -284.985725 -285.025025 24.221 -1147.349378 -1151.807202 -1157.140401 -1082.732267 2607 gdb_2608 C#CCC#CC#C 11.64807 1.016820 0.940560 0.6662 72.49 -0.2480 -0.0186 0.2294 1133.1349 0.075448 -268.888303 -268.880847 -268.879903 -268.919805 26.366 -1229.796531 -1234.896296 -1240.822491 -1158.932567 2608 gdb_2609 C#CCC#CC#N 11.62655 1.020260 0.943370 4.7149 65.34 -0.2855 -0.0468 0.2386 1103.4835 0.065299 -284.987905 -284.980849 -284.979905 -285.019267 24.045 -1143.693511 -1148.155100 -1153.488299 -1079.119070 2609 gdb_2610 C(C#CC#N)C#N 12.41438 1.012280 0.941400 4.2101 60.24 -0.3107 -0.0654 0.2453 1081.5640 0.054932 -301.090914 -301.084220 -301.083276 -301.122066 22.041 -1059.728414 -1063.527981 -1068.268184 -1001.399570 2610 gdb_2611 C#CCCCC#C 11.59947 0.952290 0.894540 0.4981 69.16 -0.2579 0.0391 0.2970 1218.0276 0.122303 -271.318933 -271.310720 -271.309776 -271.351514 29.168 -1499.335492 -1507.514444 -1515.812623 -1402.406686 2611 gdb_2612 C#CCCCC#N 11.91652 0.951610 0.895810 3.6757 64.06 -0.2743 0.0209 0.2953 1189.6730 0.112156 -287.426977 -287.419156 -287.418211 -287.459368 26.995 -1418.529903 -1426.065658 -1433.770214 -1327.859245 2612 gdb_2613 C#CCNCC#N 7.50382 1.229630 1.111650 3.9991 60.10 -0.2603 0.0095 0.2699 991.0788 0.101018 -303.458583 -303.450990 -303.450046 -303.490835 26.115 -1289.758781 -1296.548428 -1303.660615 -1205.378273 2613 gdb_2614 C#CCOCC#C 11.62817 1.057240 0.981010 1.3985 63.07 -0.2612 0.0115 0.2727 1107.8038 0.097853 -307.223588 -307.215582 -307.214638 -307.256147 27.448 -1303.172413 -1309.703527 -1316.815714 -1219.344741 2614 gdb_2615 C#CCOCC#N 11.74047 1.060980 0.985060 4.4400 58.01 -0.2789 -0.0091 0.2698 1078.9803 0.087595 -323.328581 -323.320942 -323.319998 -323.361001 25.362 -1220.452294 -1226.324523 -1232.843714 -1142.914772 2615 gdb_2616 C(CC#N)CC#N 12.29481 0.949720 0.896240 3.8228 58.96 -0.3310 0.0031 0.3341 1162.5027 0.101944 -303.533472 -303.526024 -303.525080 -303.565675 24.897 -1336.752302 -1343.632938 -1350.745125 -1252.341047 2616 gdb_2617 C(C#N)NCC#N 12.11759 1.012160 0.946980 4.2784 56.06 -0.2796 -0.0138 0.2658 1098.8922 0.090318 -319.560814 -319.553465 -319.552520 -319.592953 24.182 -1205.305482 -1211.359061 -1217.877625 -1127.231440 2617 gdb_2618 C(C#N)OCC#N 11.90423 1.063340 0.988290 5.1013 52.92 -0.3151 -0.0299 0.2853 1051.3853 0.077278 -339.431591 -339.424302 -339.423358 -339.463878 23.350 -1136.487825 -1141.690502 -1147.616697 -1065.244218 2618 gdb_2619 C#CCC#CC=O 13.06288 0.955670 0.895390 3.2314 62.92 -0.2698 -0.0651 0.2048 1169.9158 0.075275 -306.054267 -306.046561 -306.045617 -306.087304 25.159 -1197.264582 -1202.206843 -1208.133038 -1127.107820 2619 gdb_2620 C(C#CC=O)C#N 13.61362 0.954210 0.896620 1.7679 57.74 -0.2835 -0.0801 0.2034 1142.9084 0.064964 -322.158791 -322.151462 -322.150518 -322.191531 23.127 -1114.250161 -1118.539813 -1123.873012 -1050.284404 2620 gdb_2621 C#CC#CCC=O 15.96205 0.912020 0.875850 1.8692 68.96 -0.2500 -0.0424 0.2075 1195.3475 0.075151 -306.070291 -306.062773 -306.061829 -306.102582 25.310 -1207.319786 -1212.380018 -1218.306213 -1136.694903 2621 gdb_2622 C(C=O)C#CC#N 16.37067 0.908040 0.873020 3.1893 61.99 -0.2805 -0.0635 0.2170 1170.3131 0.064939 -322.169100 -322.161967 -322.161023 -322.201251 23.063 -1120.719151 -1125.131795 -1130.464994 -1056.383791 2622 gdb_2623 C(C=O)C#CC=O 15.76239 0.866510 0.843110 2.2464 59.31 -0.2734 -0.0722 0.2012 1229.3295 0.074984 -343.235457 -343.227698 -343.226754 -343.269283 24.120 -1174.287085 -1179.195460 -1185.121655 -1104.369404 2623 gdb_2624 N=COCCC#C 19.33662 0.932850 0.899910 2.9254 62.44 -0.2664 0.0171 0.2835 1200.4852 0.111360 -324.536694 -324.528545 -324.527601 -324.570703 26.960 -1350.702455 -1358.031760 -1365.736943 -1260.791083 2624 gdb_2625 N=COCCC#N 19.92583 0.932520 0.900870 2.3283 57.49 -0.2805 0.0045 0.2850 1171.6360 0.101030 -340.643340 -340.635554 -340.634609 -340.677020 24.920 -1269.019608 -1275.687519 -1282.799078 -1185.279160 2625 gdb_2626 C#CCCCC=O 12.47598 0.886690 0.856810 2.2470 64.49 -0.2532 -0.0259 0.2274 1259.0437 0.122181 -308.496367 -308.488128 -308.487184 -308.529770 27.936 -1474.001071 -1482.163080 -1490.461259 -1377.332054 2626 gdb_2627 C(CC=O)CC#N 12.94693 0.883070 0.855330 2.7686 59.33 -0.2655 -0.0377 0.2278 1232.5847 0.111941 -324.603913 -324.596044 -324.595099 -324.637147 25.840 -1392.882982 -1400.387990 -1408.092545 -1302.485291 2627 gdb_2628 C#CCNCC=O 6.74947 1.175760 1.039420 2.5044 59.93 -0.2484 -0.0279 0.2205 1055.7236 0.111045 -324.530718 -324.522704 -324.521760 -324.563884 27.149 -1346.952461 -1354.366480 -1362.071663 -1256.512099 2628 gdb_2629 C(C=O)NCC#N 14.81852 0.917120 0.881270 2.3616 56.07 -0.2661 -0.0428 0.2233 1184.4021 0.100399 -340.635024 -340.627255 -340.626311 -340.668053 25.201 -1263.801243 -1270.479822 -1277.592009 -1179.652287 2629 gdb_2630 C#CCOCC=O 15.48072 0.955730 0.910410 2.5637 57.40 -0.2616 -0.0322 0.2294 1165.3498 0.097540 -344.404557 -344.396448 -344.395504 -344.437946 26.440 -1280.056237 -1286.522089 -1293.634276 -1196.493373 2630 gdb_2631 C(C=O)OCC#N 15.68468 0.957070 0.912370 2.8547 52.47 -0.2744 -0.0445 0.2299 1136.8354 0.087246 -360.508895 -360.501149 -360.500205 -360.542098 24.416 -1196.925099 -1202.729558 -1209.248749 -1119.622893 2631 gdb_2632 C#CCCNC=O 7.68126 1.215180 1.121690 3.6158 60.58 -0.2544 0.0225 0.2769 1006.1753 0.112152 -324.569009 -324.561059 -324.560115 -324.602000 27.132 -1370.980408 -1378.434588 -1386.139771 -1280.430232 2632 gdb_2633 C(CNC=O)C#N 7.63245 1.251580 1.143320 5.3992 55.48 -0.2713 0.0073 0.2785 963.0979 0.101931 -340.676668 -340.669125 -340.668181 -340.709143 25.063 -1289.933228 -1296.753624 -1303.865811 -1205.436631 2633 gdb_2634 C#CCCOC=O 15.36347 0.960610 0.956610 3.4488 57.61 -0.2789 0.0011 0.2800 1133.2561 0.099399 -344.440065 -344.432332 -344.431387 -344.472938 25.810 -1302.337826 -1309.039622 -1316.151182 -1218.451168 2634 gdb_2635 C(COC=O)C#N 15.94023 0.955680 0.950490 0.4477 52.78 -0.2985 -0.0124 0.2861 1110.9398 0.089019 -360.545832 -360.538439 -360.537495 -360.578559 23.808 -1220.103399 -1226.129368 -1232.648559 -1142.502499 2635 gdb_2636 N=COCCC=O 18.33516 0.873670 0.860850 2.7455 57.84 -0.2634 -0.0367 0.2267 1243.9651 0.111147 -361.712098 -361.703946 -361.703002 -361.746479 25.827 -1324.094191 -1331.420986 -1339.126169 -1234.160228 2636 gdb_2637 C(CC=O)CC=O 13.60257 0.826350 0.816070 0.5442 59.68 -0.2532 -0.0370 0.2161 1304.5407 0.121977 -345.673444 -345.665157 -345.664213 -345.707696 26.768 -1448.442629 -1456.573891 -1464.872070 -1352.050344 2637 gdb_2638 C(CNC=O)C=O 7.78990 1.146620 1.060530 3.3895 55.85 -0.2518 -0.0289 0.2229 1036.6410 0.112092 -361.745554 -361.737602 -361.736658 -361.779303 25.916 -1345.088132 -1352.540429 -1360.245612 -1254.757584 2638 gdb_2639 C(COC=O)C=O 12.14742 0.938060 0.916340 2.2795 53.02 -0.2693 -0.0434 0.2258 1159.1455 0.099152 -381.615289 -381.607503 -381.606559 -381.649085 24.716 -1275.616610 -1282.284521 -1289.396708 -1192.053119 2639 gdb_2640 C(C=O)NCC=O 17.58451 0.840110 0.820490 0.5827 56.04 -0.2571 -0.0428 0.2142 1274.9805 0.110458 -361.708121 -361.699950 -361.699006 -361.741978 26.217 -1321.598587 -1328.913460 -1336.618643 -1231.335810 2640 gdb_2641 C(C=O)OCC=O 19.97251 0.872790 0.845110 0.4809 52.10 -0.2633 -0.0414 0.2219 1227.0498 0.097123 -381.584942 -381.576709 -381.575764 -381.619217 25.501 -1256.573595 -1262.961009 -1270.072568 -1173.310681 2641 gdb_2642 CC#CC#CC#C 159.93458 0.783440 0.783440 1.5732 92.34 -0.2323 -0.0452 0.1871 1373.6247 0.075867 -268.917900 -268.910170 -268.909226 -268.948997 26.267 -1248.368915 -1253.296743 -1259.222938 -1177.250810 2642 gdb_2643 CC#CC#CC#N 159.61988 0.782570 0.782570 6.3203 82.74 -0.2665 -0.0718 0.1947 1344.4327 0.065892 -285.016369 -285.009105 -285.008161 -285.047272 23.786 -1161.554927 -1165.885994 -1171.219193 -1096.692459 2643 gdb_2644 CC#CC#CC=O 38.60765 0.776930 0.765250 4.6751 78.37 -0.2579 -0.0807 0.1772 1390.2566 0.075774 -306.081547 -306.073550 -306.072606 -306.117159 24.939 -1214.383027 -1219.142683 -1225.068878 -1145.842102 2644 gdb_2645 CC#CCC#CC 7.10642 0.942540 0.845230 0.2910 73.30 -0.2384 0.0491 0.2875 1354.1388 0.122038 -271.336383 -271.327125 -271.326180 -271.373400 29.477 -1510.285524 -1517.808729 -1526.106281 -1416.140348 2645 gdb_2646 CC#CCCC#C 19.38515 0.849910 0.826660 0.8570 72.41 -0.2467 0.0457 0.2925 1344.9928 0.122228 -271.330291 -271.321533 -271.320589 -271.365191 29.266 -1506.462739 -1514.299699 -1522.597878 -1410.989127 2646 gdb_2647 CC#CCCC#N 19.31727 0.851670 0.828240 4.3643 67.09 -0.2613 0.0264 0.2878 1313.7438 0.111997 -287.438379 -287.429997 -287.429052 -287.473044 27.168 -1425.684760 -1432.868483 -1440.573039 -1336.441058 2647 gdb_2648 CC#CCCC=O 14.89978 0.818490 0.797940 2.8287 67.23 -0.2453 -0.0257 0.2196 1379.1767 0.121992 -308.507004 -308.498208 -308.497264 -308.542643 28.131 -1480.675884 -1488.488371 -1496.786550 -1385.409978 2648 gdb_2649 CC#CCNC=O 10.51744 0.954710 0.944420 4.0123 64.08 -0.2463 0.0259 0.2722 1211.6283 0.111948 -324.577279 -324.568791 -324.567847 -324.612808 27.213 -1376.169908 -1383.286487 -1390.991670 -1287.212349 2649 gdb_2650 CC#CCOC=N 6.01897 1.180470 1.024870 3.9101 64.08 -0.2602 0.0200 0.2803 1112.7914 0.111412 -324.543443 -324.535004 -324.534059 -324.578474 27.049 -1354.937513 -1362.084841 -1369.789396 -1265.667455 2650 gdb_2651 CC#CCOC=O 6.49441 1.132600 1.002350 4.3241 59.65 -0.2675 0.0018 0.2694 1114.1122 0.099140 -344.446747 -344.438486 -344.437542 -344.481848 26.059 -1306.530841 -1312.901313 -1320.013500 -1224.042273 2651 gdb_2652 CN=COCC#C 19.68100 0.951610 0.918100 2.8308 65.20 -0.2535 0.0143 0.2679 1212.9401 0.110223 -324.525580 -324.517269 -324.516325 -324.559569 27.529 -1343.728320 -1350.955968 -1358.661151 -1253.804398 2652 gdb_2653 CN=COCC#N 6.67807 1.259770 1.112400 3.2336 58.72 -0.2700 -0.0036 0.2665 1016.6451 0.100151 -340.631134 -340.623369 -340.622425 -340.664052 25.460 -1261.360233 -1268.041322 -1275.153509 -1177.141623 2653 gdb_2654 CN=COCC=O 19.87806 0.886340 0.870930 2.6389 59.58 -0.2611 -0.0407 0.2204 1261.2558 0.109902 -361.706503 -361.698175 -361.697231 -361.740878 26.558 -1320.583278 -1327.799631 -1335.504814 -1230.645550 2654 gdb_2655 CC#CC#CCO 22.60627 0.760460 0.742540 1.2171 77.05 -0.2290 -0.0129 0.2161 1474.0311 0.099342 -307.265351 -307.256761 -307.255817 -307.301153 27.610 -1329.379072 -1335.543720 -1342.655907 -1247.586411 2655 gdb_2656 CCC#CC#CC 18.06148 0.774550 0.753110 0.1173 84.47 -0.2254 0.0015 0.2269 1516.5701 0.123048 -271.351786 -271.343016 -271.342072 -271.387292 28.915 -1519.951045 -1527.780475 -1536.078654 -1424.857703 2656 gdb_2657 CCC#CCC#C 7.90373 0.968040 0.924940 0.7323 70.95 -0.2476 0.0425 0.2901 1259.2654 0.122515 -271.324234 -271.315706 -271.314762 -271.358919 29.128 -1502.661917 -1510.643204 -1518.941383 -1407.053391 2657 gdb_2658 CCC#CCC#N 7.75423 0.982870 0.932130 4.0738 66.07 -0.2682 0.0213 0.2895 1223.1643 0.112252 -287.431740 -287.423583 -287.422639 -287.466540 27.030 -1421.518728 -1428.843641 -1436.548824 -1332.359739 2658 gdb_2659 C#CCC#CCO 9.50360 0.935540 0.898080 1.4386 63.88 -0.2507 0.0270 0.2778 1229.4204 0.098783 -307.238509 -307.230159 -307.229215 -307.272662 27.893 -1312.535475 -1318.850726 -1325.962913 -1229.708052 2659 gdb_2660 C(C#CCO)C#N 9.86431 0.934690 0.899450 4.0288 58.96 -0.2686 0.0091 0.2777 1201.1335 0.088504 -323.345473 -323.337497 -323.336553 -323.379340 25.811 -1231.052176 -1236.712935 -1243.232126 -1154.422660 2660 gdb_2661 CCC#CCC=O 11.03888 0.855560 0.844200 2.8337 67.14 -0.2457 -0.0266 0.2190 1343.8450 0.122262 -308.506421 -308.497822 -308.496878 -308.542563 28.031 -1480.310046 -1488.246153 -1496.544332 -1385.359777 2661 gdb_2662 C(C=O)C#CCO 11.93188 0.846080 0.832820 2.0238 59.76 -0.2539 -0.0331 0.2209 1294.1033 0.098908 -344.423318 -344.415038 -344.414094 -344.457951 26.652 -1291.828933 -1298.187482 -1305.299669 -1209.046691 2662 gdb_2663 COC=NCC#C 5.57057 1.403210 1.136730 2.6799 62.40 -0.2500 0.0199 0.2699 997.3095 0.110720 -324.528297 -324.520058 -324.519114 -324.561474 27.555 -1345.433262 -1352.706091 -1360.411274 -1254.999802 2663 gdb_2664 COC=NCC#N 5.70895 1.419070 1.152930 1.9433 57.80 -0.2696 0.0013 0.2708 965.7566 0.100458 -340.636306 -340.628407 -340.627463 -340.669428 25.490 -1264.605710 -1271.202712 -1278.314899 -1180.515111 2664 gdb_2665 CCN=CNC=O 6.61268 1.251170 1.065930 1.8765 64.35 -0.2511 -0.0171 0.2340 1063.4638 0.124772 -341.867138 -341.859401 -341.858457 -341.899404 26.751 -1409.112248 -1417.588012 -1425.886191 -1311.113540 2665 gdb_2666 CCN=COC=O 11.72045 1.100900 1.023280 4.2459 58.16 -0.2646 -0.0243 0.2403 1092.5114 0.111501 -361.734339 -361.726517 -361.725573 -361.766972 26.043 -1338.050618 -1345.584491 -1353.289674 -1247.019770 2666 gdb_2667 COC=NCC=O 12.01043 0.929050 0.915670 4.0775 59.52 -0.2425 -0.0217 0.2208 1218.5948 0.110260 -361.708021 -361.699687 -361.698743 -361.742241 26.479 -1321.535837 -1328.748425 -1336.453608 -1231.500845 2667 gdb_2668 CCCC#CC#C 18.22343 0.830660 0.806310 1.3471 79.35 -0.2398 -0.0084 0.2314 1383.0279 0.122892 -271.339346 -271.331067 -271.330123 -271.371946 29.032 -1512.144833 -1520.282370 -1528.580549 -1415.227950 2668 gdb_2669 CCCC#CC#N 18.25553 0.830750 0.806470 5.4547 72.16 -0.2828 -0.0362 0.2467 1352.4832 0.112825 -287.440436 -287.432572 -287.431627 -287.472890 26.663 -1426.975546 -1434.484319 -1442.188874 -1336.344421 2669 gdb_2670 COCC#CC#C 22.56192 0.860120 0.837280 1.5828 72.59 -0.2447 -0.0235 0.2212 1304.3940 0.098912 -307.244627 -307.236613 -307.235668 -307.277000 27.170 -1316.374575 -1322.900669 -1330.012228 -1232.430186 2670 gdb_2671 COCC#CC#N 22.46724 0.860550 0.837560 5.5737 65.18 -0.2798 -0.0517 0.2281 1274.1931 0.088748 -323.344105 -323.336471 -323.335527 -323.376365 24.905 -1230.193744 -1236.069111 -1242.588302 -1152.555820 2671 gdb_2672 C#CC#CCCO 20.36739 0.831030 0.806460 1.5608 71.27 -0.2428 -0.0122 0.2306 1316.7682 0.099537 -307.259167 -307.251131 -307.250187 -307.291521 27.659 -1325.498556 -1332.010844 -1339.123031 -1241.542244 2672 gdb_2673 C(CO)C#CC#N 20.45613 0.830790 0.806390 4.9516 64.25 -0.2863 -0.0404 0.2459 1286.7502 0.089360 -323.359825 -323.352178 -323.351234 -323.392057 25.367 -1240.058185 -1245.925395 -1252.444586 -1162.402692 2673 gdb_2674 CCCC#CC=O 17.85427 0.794450 0.771450 4.0910 69.44 -0.2625 -0.0571 0.2054 1425.7222 0.122698 -308.505512 -308.496962 -308.496017 -308.540212 27.774 -1479.739641 -1487.706495 -1496.004046 -1383.884503 2674 gdb_2675 COCC#CC=O 20.92960 0.826670 0.803300 3.8342 62.89 -0.2685 -0.0629 0.2057 1339.6106 0.098721 -344.411146 -344.402908 -344.401963 -344.444747 25.994 -1284.190893 -1290.575797 -1297.687357 -1200.761062 2675 gdb_2676 C(CO)C#CC=O 19.62795 0.795200 0.771570 4.3058 61.77 -0.2653 -0.0600 0.2053 1356.4654 0.099298 -344.425164 -344.416864 -344.415920 -344.459221 26.473 -1292.987315 -1299.333313 -1306.445500 -1209.843627 2676 gdb_2677 CCC#CCCO 14.00689 0.781160 0.753710 1.4285 69.86 -0.2419 0.0575 0.2994 1496.5046 0.146553 -309.693760 -309.684636 -309.683692 -309.729650 30.404 -1597.524335 -1606.908104 -1616.392275 -1489.044972 2677 gdb_2678 CCC#CCOC 11.15078 0.829560 0.818740 0.9218 71.03 -0.2421 0.0417 0.2839 1447.2583 0.145974 -309.680641 -309.671565 -309.670620 -309.716034 29.903 -1589.292044 -1598.705934 -1608.189478 -1480.500809 2678 gdb_2679 CCCC#CCC 13.10732 0.780480 0.753740 0.0934 77.59 -0.2386 0.0602 0.2988 1568.0043 0.169978 -273.773408 -273.764081 -273.763137 -273.809351 31.679 -1783.837405 -1794.871523 -1805.541686 -1662.276361 2679 gdb_2680 CCCC#CCO 10.92451 0.791460 0.778440 1.2521 70.34 -0.2407 0.0378 0.2785 1483.1518 0.146260 -309.688189 -309.679054 -309.678110 -309.723696 30.450 -1594.028482 -1603.405349 -1612.889520 -1485.308783 2680 gdb_2681 COCC#CCO 12.89712 0.811000 0.806000 1.3425 63.98 -0.2508 0.0307 0.2814 1406.0669 0.122265 -345.595021 -345.586164 -345.585219 -345.629545 28.664 -1399.231491 -1407.005072 -1415.302624 -1303.009888 2681 gdb_2682 C(CO)C#CCO 10.89808 0.805080 0.780900 1.8587 62.67 -0.2452 0.0351 0.2802 1403.4063 0.122841 -345.608456 -345.599538 -345.598593 -345.643629 29.172 -1407.662074 -1415.397378 -1423.694929 -1311.847725 2682 gdb_2683 CCCN=COC 7.89908 1.010690 0.916430 2.8928 68.61 -0.2421 0.0279 0.2700 1281.9666 0.158042 -326.971392 -326.962327 -326.961383 -327.005753 30.223 -1622.794122 -1633.102840 -1643.180007 -1506.361710 2683 gdb_2684 CCN=COCC 6.23053 1.134970 1.050780 2.8623 68.65 -0.2422 0.0325 0.2747 1177.6810 0.158206 -326.976670 -326.967955 -326.967011 -327.010490 30.067 -1626.106115 -1636.634461 -1646.711628 -1509.334220 2684 gdb_2685 COC=NCCO 9.04668 1.012940 0.959110 4.5781 62.70 -0.2469 0.0106 0.2575 1202.5444 0.135200 -362.899149 -362.890643 -362.889698 -362.933235 28.231 -1441.127757 -1450.009519 -1458.900067 -1337.637717 2685 gdb_2686 CC#CCCCO 11.33201 0.793100 0.755100 1.2395 69.68 -0.2409 0.0626 0.3035 1480.7669 0.145999 -309.693494 -309.684126 -309.683182 -309.729923 30.645 -1597.357417 -1606.588075 -1616.072246 -1489.216281 2686 gdb_2687 CCCCC#CC 10.57506 0.793780 0.755560 0.1289 77.09 -0.2394 0.0648 0.3042 1545.7379 0.169450 -273.774103 -273.764541 -273.763597 -273.810299 31.904 -1784.273523 -1795.160177 -1805.830340 -1662.871240 2687 gdb_2688 CCOCC#CC 10.77854 0.868760 0.820450 0.7785 70.90 -0.2413 0.0430 0.2843 1417.4841 0.145323 -309.686648 -309.677328 -309.676384 -309.723916 30.209 -1593.061491 -1602.322269 -1611.806440 -1485.446835 2688 gdb_2689 CC#CCCOC 12.40115 0.827050 0.790670 1.1704 70.21 -0.2435 0.0616 0.3050 1445.3160 0.145821 -309.687078 -309.677815 -309.676870 -309.722870 30.057 -1593.331320 -1602.627866 -1612.111409 -1484.790460 2689 gdb_2690 CCCOC=NC 16.65765 0.843810 0.819490 2.8736 69.95 -0.2451 0.0279 0.2730 1428.9800 0.157851 -326.977685 -326.968614 -326.967669 -327.012319 30.143 -1626.743036 -1637.047989 -1647.124529 -1510.481934 2690 gdb_2691 CN=COCCO 9.32709 1.020400 0.964640 2.6277 62.32 -0.2554 0.0191 0.2745 1201.8264 0.134950 -362.899954 -362.891472 -362.890528 -362.933845 28.430 -1441.632902 -1450.529724 -1459.420899 -1338.020498 2691 gdb_2692 CCCCCC#C 13.55506 0.812970 0.785500 0.8418 74.26 -0.2576 0.0590 0.3166 1453.9336 0.169602 -273.763107 -273.754104 -273.753160 -273.796843 31.737 -1777.373434 -1788.610866 -1799.281029 -1654.427479 2692 gdb_2693 CCCCCC#N 13.80667 0.812430 0.785860 4.2049 69.24 -0.3144 0.0380 0.3523 1423.1874 0.159492 -289.872162 -289.863554 -289.862610 -289.905678 29.577 -1697.202257 -1707.798374 -1717.875541 -1580.495623 2693 gdb_2694 CCCNCC#N 14.20577 0.860070 0.829110 4.2923 66.25 -0.2469 0.0233 0.2702 1348.6284 0.148123 -305.904722 -305.896238 -305.895294 -305.938123 28.813 -1569.029779 -1578.814527 -1588.298698 -1458.628355 2694 gdb_2695 CCCOCC#C 14.13723 0.899440 0.863830 1.2481 67.87 -0.2544 0.0347 0.2890 1321.3065 0.145435 -309.674485 -309.665707 -309.664763 -309.708151 30.040 -1585.429099 -1595.029987 -1604.514158 -1475.554156 2695 gdb_2696 CCCOCC#N 14.29715 0.900430 0.865370 4.6235 62.88 -0.2818 0.0112 0.2930 1291.5372 0.135191 -325.780603 -325.772191 -325.771247 -325.814119 27.975 -1503.414928 -1512.356303 -1521.247478 -1399.823232 2696 gdb_2697 CCOCCC#C 15.24560 0.891440 0.860280 1.0575 67.72 -0.2563 0.0554 0.3118 1319.4890 0.145656 -309.681264 -309.672505 -309.671560 -309.714859 30.037 -1589.682982 -1599.295793 -1608.779336 -1479.763486 2697 gdb_2698 CCOCCC#N 15.52552 0.890990 0.860780 3.9380 62.80 -0.2722 0.0335 0.3056 1289.9834 0.135410 -325.789398 -325.781000 -325.780056 -325.822834 27.958 -1508.933869 -1517.884030 -1526.775205 -1405.291973 2698 gdb_2699 COCCCC#C 14.94312 0.856160 0.826440 1.4662 67.59 -0.2551 0.0568 0.3119 1353.7607 0.145784 -309.675176 -309.666397 -309.665453 -309.708791 29.958 -1585.862708 -1595.462968 -1604.947139 -1475.955761 2699 gdb_2700 COCCCC#N 15.29280 0.855360 0.826760 4.7237 62.62 -0.2675 0.0355 0.3030 1323.7647 0.135647 -325.783642 -325.775253 -325.774309 -325.817052 27.808 -1505.321927 -1514.277736 -1523.168911 -1401.663716 2700 gdb_2701 C#CCCCCO 14.57341 0.813320 0.785280 1.3944 66.84 -0.2594 0.0554 0.3149 1386.7470 0.146161 -309.682996 -309.674188 -309.673244 -309.716593 30.476 -1590.769828 -1600.351890 -1609.836061 -1480.851587 2701 gdb_2702 C(CCO)CC#N 14.86585 0.812870 0.785720 3.8682 61.86 -0.2758 0.0347 0.3105 1355.9803 0.136033 -325.791830 -325.783423 -325.782478 -325.825195 28.313 -1510.459971 -1519.404484 -1528.295032 -1406.773522 2702 gdb_2703 C(CO)NCC#N 7.44271 1.077080 0.985970 4.8731 58.90 -0.2443 0.0265 0.2708 1123.1488 0.124981 -341.826906 -341.818832 -341.817888 -341.859866 27.325 -1383.866305 -1392.130599 -1400.428778 -1286.303089 2703 gdb_2704 C#CCOCCO 7.09617 1.151840 1.038030 2.0413 60.22 -0.2646 0.0249 0.2895 1088.4766 0.122645 -345.597175 -345.588972 -345.588028 -345.630283 28.265 -1400.583145 -1408.767118 -1417.065297 -1303.472990 2704 gdb_2705 C(COCC#N)O 7.22258 1.146130 1.036470 3.8926 55.33 -0.2773 0.0018 0.2792 1065.4642 0.112302 -361.702346 -361.694481 -361.693536 -361.735305 26.286 -1317.974723 -1325.481613 -1333.186169 -1227.148443 2705 gdb_2706 CCCCCC=O 13.06975 0.767810 0.755430 2.8520 69.58 -0.2476 -0.0186 0.2290 1499.9313 0.169500 -310.940708 -310.931691 -310.930747 -310.975210 30.512 -1752.143807 -1763.371826 -1774.041989 -1629.422500 2706 gdb_2707 CCCCNC=O 7.53656 0.966340 0.928570 3.6880 66.14 -0.2490 0.0345 0.2835 1271.4557 0.159622 -327.013034 -327.004349 -327.003405 -327.047326 29.588 -1648.924852 -1659.472023 -1669.549190 -1532.449142 2707 gdb_2708 CCCCOC=O 10.34757 0.880580 0.854030 4.2327 62.71 -0.2765 0.0100 0.2865 1331.5632 0.146720 -346.884834 -346.876296 -346.875352 -346.918999 28.467 -1580.749137 -1590.499999 -1599.984170 -1470.931297 2708 gdb_2709 CCCOCC=O 16.49141 0.829700 0.805820 2.9650 62.45 -0.2560 -0.0267 0.2293 1386.6621 0.145075 -346.855643 -346.846741 -346.845797 -346.890211 29.062 -1562.431522 -1571.953971 -1581.438142 -1452.866568 2709 gdb_2710 CCOCCC=O 14.53074 0.837850 0.821720 2.9148 63.13 -0.2534 -0.0250 0.2284 1367.0336 0.145428 -346.857432 -346.848635 -346.847691 -346.891883 28.869 -1563.554135 -1573.142473 -1582.626644 -1453.915763 2710 gdb_2711 COCCCC=O 14.79627 0.803740 0.790710 3.0473 63.00 -0.2517 -0.0215 0.2302 1400.3342 0.145639 -346.853173 -346.844374 -346.843430 -346.887557 28.752 -1560.881574 -1570.468657 -1579.952828 -1451.201159 2711 gdb_2712 COCCNC=O 8.68074 1.100670 1.046670 3.9112 59.76 -0.2485 0.0346 0.2830 1108.1540 0.136001 -362.928160 -362.919857 -362.918913 -362.961983 27.606 -1459.332420 -1468.341567 -1477.232742 -1355.677346 2712 gdb_2713 COCCOC=N 4.44897 1.568180 1.239310 3.7958 60.07 -0.2540 0.0329 0.2869 965.0171 0.135377 -362.894239 -362.885974 -362.885030 -362.927684 27.588 -1438.046688 -1447.079680 -1455.970855 -1334.154415 2713 gdb_2714 COCCOC=O 4.51416 1.572020 1.244780 4.5915 55.47 -0.2703 0.0150 0.2853 942.0323 0.123175 -382.798099 -382.790034 -382.789090 -382.831299 26.580 -1389.988911 -1398.258852 -1406.557031 -1292.680463 2714 gdb_2715 C(CCO)CC=O 14.07064 0.766600 0.753620 3.0820 62.20 -0.2496 -0.0205 0.2290 1432.3632 0.146052 -346.860404 -346.851587 -346.850643 -346.894764 29.247 -1565.419092 -1574.994879 -1584.479050 -1455.723616 2715 gdb_2716 C(CNC=O)CO 8.31652 0.948860 0.914890 3.3611 58.96 -0.2510 0.0328 0.2838 1222.2008 0.136106 -362.932378 -362.923870 -362.922926 -362.966671 28.337 -1461.979253 -1470.859761 -1479.750936 -1358.619108 2716 gdb_2717 OCCCOC=N 17.06369 0.822810 0.796680 4.7059 60.46 -0.2605 0.0222 0.2827 1360.9697 0.135215 -362.899677 -362.890941 -362.889997 -362.934562 28.327 -1441.459082 -1450.196517 -1459.087692 -1338.470422 2717 gdb_2718 C(CO)COC=O 10.97899 0.881200 0.854210 5.1011 55.52 -0.2783 0.0081 0.2864 1267.3873 0.123202 -382.803358 -382.795011 -382.794067 -382.837443 27.209 -1393.288981 -1401.381964 -1409.680143 -1296.535878 2718 gdb_2719 C(COCC=O)O 8.53743 1.019450 0.948520 1.9188 55.01 -0.2633 -0.0346 0.2287 1157.7090 0.122190 -382.777508 -382.769156 -382.768212 -382.811570 27.361 -1377.067873 -1385.157719 -1393.455898 -1280.300338 2719 gdb_2720 CCCCCCC 12.05905 0.720760 0.700660 0.0603 79.31 -0.2992 0.0910 0.3902 1707.5270 0.216981 -276.206318 -276.196560 -276.195616 -276.241061 34.275 -2054.807086 -2069.124959 -2082.167106 -1905.751108 2720 gdb_2721 CCCCCCO 12.88146 0.719470 0.699070 1.3734 72.02 -0.2613 0.0815 0.3428 1637.1265 0.193562 -312.126342 -312.116795 -312.115851 -312.160938 32.999 -1868.288193 -1880.960738 -1892.816893 -1732.254910 2721 gdb_2722 CCCCCOC 13.56490 0.753060 0.732940 0.9602 72.75 -0.2495 0.0900 0.3395 1600.4792 0.193179 -312.119261 -312.109727 -312.108783 -312.153914 32.495 -1863.844802 -1876.525504 -1888.381659 -1727.847287 2722 gdb_2723 CCCCOCC 12.26849 0.792610 0.765780 0.9111 72.96 -0.2477 0.0913 0.3391 1556.5634 0.192997 -312.124533 -312.115001 -312.114056 -312.159241 32.611 -1867.153030 -1879.834986 -1891.690514 -1731.190027 2723 gdb_2724 CCCOCCC 13.60466 0.792770 0.770660 0.8012 72.83 -0.2478 0.0917 0.3396 1554.0921 0.192972 -312.124574 -312.115003 -312.114059 -312.159319 32.650 -1867.178757 -1879.836241 -1891.692396 -1731.238973 2724 gdb_2725 CCCOCCO 8.01396 0.961140 0.902190 2.2490 65.31 -0.2596 0.0845 0.3441 1311.4578 0.170138 -348.047609 -348.038588 -348.037644 -348.081975 30.883 -1682.549294 -1693.774175 -1704.444338 -1559.486622 2725 gdb_2726 CCOCCCO 13.10376 0.791680 0.764410 2.2451 65.70 -0.2495 0.0784 0.3279 1488.8173 0.169512 -348.043668 -348.034323 -348.033379 -348.078309 31.350 -1680.076281 -1691.097849 -1701.768012 -1557.186174 2726 gdb_2727 CCOCCOC 13.92568 0.830270 0.803350 0.1360 66.22 -0.2497 0.0864 0.3361 1453.3778 0.169159 -348.035847 -348.026493 -348.025549 -348.070595 30.882 -1675.168533 -1686.184454 -1696.854617 -1552.345569 2727 gdb_2728 COCCCCO 14.60084 0.752100 0.731580 0.3886 65.49 -0.2509 0.0796 0.3305 1530.4480 0.169764 -348.039301 -348.029979 -348.029034 -348.073798 31.221 -1677.335950 -1688.371950 -1699.041486 -1554.355481 2728 gdb_2729 COCCCOC 15.43624 0.788060 0.767860 2.0048 66.16 -0.2498 0.0870 0.3367 1496.2060 0.169340 -348.031230 -348.021914 -348.020970 -348.065825 30.719 -1672.271324 -1683.311090 -1693.981253 -1549.352351 2729 gdb_2730 C(CCO)CCO 13.82238 0.717970 0.697280 2.6846 64.75 -0.2624 0.0775 0.3400 1567.0372 0.170131 -348.046236 -348.036897 -348.035953 -348.080684 31.727 -1681.687724 -1692.713058 -1703.383221 -1558.676508 2730 gdb_2731 C(COCCO)O 5.74016 1.150700 1.099710 1.6142 57.86 -0.2670 0.0698 0.3369 1096.1744 0.147165 -383.969892 -383.961390 -383.960446 -384.003723 29.224 -1497.447945 -1507.220770 -1516.704941 -1387.164493 2731 gdb_2732 N=C1OCC1C#C 4.81246 2.255860 1.672210 2.3399 57.31 -0.2693 0.0152 0.2844 713.9527 0.089623 -323.333263 -323.326811 -323.325867 -323.363743 23.328 -1223.390291 -1230.007374 -1236.526565 -1144.635402 2732 gdb_2733 N=C1OCC1C#N 4.81945 2.294460 1.693600 4.1088 52.44 -0.2913 -0.0066 0.2848 688.7236 0.079309 -339.437849 -339.431769 -339.430825 -339.468119 21.266 -1140.414776 -1146.376112 -1152.302307 -1067.905484 2733 gdb_2734 O=C1CCC1C#C 4.55073 2.229380 1.610750 2.7153 60.91 -0.2413 -0.0269 0.2144 745.5822 0.100042 -307.290176 -307.283364 -307.282420 -307.321128 24.766 -1344.956982 -1352.237342 -1359.349529 -1260.120903 2734 gdb_2735 O=C1CCC1C#N 4.54498 2.262040 1.627760 5.1134 55.77 -0.2701 -0.0478 0.2223 721.2381 0.089818 -323.396217 -323.389779 -323.388835 -323.427013 22.635 -1262.894493 -1269.520360 -1276.039552 -1184.337896 2735 gdb_2736 O=C1CNC1C#C 4.63006 2.263590 1.633140 2.5599 57.51 -0.2471 -0.0336 0.2135 724.1551 0.088707 -323.323781 -323.317150 -323.316206 -323.354477 23.930 -1217.440251 -1223.945009 -1230.464200 -1138.820903 2736 gdb_2737 O=C1CNC1C#N 4.63730 2.293790 1.652130 5.2949 52.35 -0.2744 -0.0547 0.2197 699.7997 0.078403 -339.428557 -339.422289 -339.421345 -339.459050 21.891 -1134.583963 -1140.427326 -1146.353521 -1062.214605 2737 gdb_2738 O=C1COC1C#C 4.57099 2.332730 1.701780 0.7097 53.81 -0.2579 -0.0430 0.2149 695.4405 0.076060 -343.202564 -343.196047 -343.195103 -343.233282 22.942 -1153.646431 -1159.334173 -1165.260368 -1081.778453 2738 gdb_2739 O=C1COC1C#N 4.59359 2.359710 1.720930 3.6887 48.73 -0.2904 -0.0656 0.2248 672.0782 0.065691 -359.304956 -359.298799 -359.297855 -359.335457 20.939 -1069.294161 -1074.318626 -1079.651825 -1003.667388 2739 gdb_2740 O=C1NCC1C#C 4.64919 2.281810 1.669830 3.6291 57.44 -0.2470 0.0227 0.2697 713.3676 0.089611 -323.359336 -323.352647 -323.351703 -323.390098 23.899 -1239.751334 -1246.219696 -1252.738887 -1161.173402 2740 gdb_2741 O=C1NCC1C#N 4.67396 2.309990 1.687660 5.5643 52.43 -0.2768 0.0011 0.2778 689.3581 0.079407 -339.464817 -339.458528 -339.457584 -339.495329 21.765 -1157.337439 -1163.167625 -1169.093820 -1084.980004 2741 gdb_2742 O=C1OCC1C#C 4.89006 2.257820 1.681140 3.6620 52.63 -0.2692 -0.0024 0.2668 696.9568 0.077691 -343.238086 -343.231809 -343.230865 -343.268454 22.263 -1175.936806 -1181.775150 -1187.701345 -1103.849199 2742 gdb_2743 O=C1OCC1C#N 4.91617 2.285320 1.697180 4.2614 47.88 -0.3039 -0.0250 0.2789 673.4281 0.067380 -359.341296 -359.335393 -359.334449 -359.371449 20.201 -1092.097838 -1097.281690 -1102.614889 -1026.252691 2743 gdb_2744 N=C1CCN1C=O 4.60652 2.546770 1.674950 4.5559 57.55 -0.2572 -0.0271 0.2301 704.6149 0.102631 -340.655390 -340.648900 -340.647956 -340.686019 22.750 -1276.581092 -1284.062254 -1291.174441 -1190.926113 2744 gdb_2745 N=C1OCC1C=O 4.75968 2.291860 1.760060 2.0863 52.29 -0.2685 -0.0415 0.2270 687.8417 0.089771 -360.513668 -360.507291 -360.506347 -360.544494 22.032 -1199.920200 -1206.583718 -1213.102909 -1121.126405 2745 gdb_2746 N=CN1CCC1=O 4.62071 2.473410 1.644740 5.1696 58.79 -0.2510 -0.0212 0.2298 720.2547 0.102495 -340.654517 -340.647928 -340.646984 -340.685339 22.936 -1276.033276 -1283.452315 -1290.564502 -1190.499407 2746 gdb_2747 O=CC1CNC1=O 4.60155 2.307580 1.768740 3.1362 52.30 -0.2575 -0.0363 0.2212 685.6949 0.089807 -360.539435 -360.532833 -360.531889 -360.570504 22.576 -1216.089224 -1222.611553 -1229.130744 -1137.447914 2747 gdb_2748 O=CC1COC1=O 4.84537 2.281360 1.768830 3.1806 47.80 -0.2765 -0.0518 0.2247 671.4939 0.077835 -380.417684 -380.411492 -380.410548 -380.448362 20.970 -1151.960314 -1157.851369 -1163.777564 -1079.811212 2748 gdb_2749 C1CN(C1=O)C=O 4.64099 2.483200 1.651640 5.6401 53.59 -0.2588 -0.0391 0.2196 700.9928 0.090065 -360.552974 -360.546551 -360.545606 -360.583651 22.012 -1224.585069 -1231.219721 -1237.738285 -1145.697775 2749 gdb_2750 CC1CCC1C#C 4.33012 2.172650 1.659820 0.7265 69.87 -0.2530 0.0494 0.3024 793.0309 0.147667 -272.544323 -272.536852 -272.535908 -272.575539 28.147 -1640.427125 -1650.848795 -1660.332966 -1529.270808 2750 gdb_2751 CC1CCC1C#N 4.32357 2.217150 1.682730 4.1063 64.54 -0.3022 0.0285 0.3306 766.5848 0.137534 -288.653249 -288.646142 -288.645198 -288.684339 25.986 -1560.174999 -1569.935902 -1578.827077 -1455.316990 2751 gdb_2752 CC1CNC1C#N 4.41408 2.274050 1.706950 4.5663 61.16 -0.2503 0.0152 0.2655 743.6559 0.126212 -304.689512 -304.682546 -304.681601 -304.720430 25.196 -1434.326187 -1443.286388 -1451.583939 -1335.737620 2752 gdb_2753 CC1COC1C#C 3.99528 2.436260 1.730680 1.9423 62.45 -0.2527 0.0216 0.2743 744.0195 0.123705 -308.462299 -308.454929 -308.453985 -308.494280 26.355 -1452.623094 -1461.330409 -1469.628588 -1355.061760 2753 gdb_2754 CC1COC1C#N 3.92793 2.520960 1.766590 4.2655 57.20 -0.2788 -0.0005 0.2783 716.7670 0.113423 -324.568212 -324.561222 -324.560278 -324.599669 24.349 -1370.480284 -1378.536872 -1386.242055 -1278.967508 2754 gdb_2755 CC1OCC1C#C 4.27381 2.307100 1.707560 1.2521 62.49 -0.2505 0.0383 0.2888 747.5672 0.123684 -308.466840 -308.459490 -308.458546 -308.498633 26.432 -1455.472613 -1464.192478 -1472.490657 -1357.793307 2755 gdb_2756 CC1OCC1C#N 4.24362 2.370950 1.737660 2.9068 57.48 -0.2688 0.0162 0.2850 720.6476 0.113438 -324.573866 -324.566881 -324.565937 -324.605498 24.323 -1374.028219 -1382.087945 -1389.793128 -1282.625258 2756 gdb_2757 CN1CCC1C#N 4.41178 2.176350 1.580410 4.3813 62.45 -0.2393 0.0143 0.2536 780.6982 0.125589 -304.686259 -304.679244 -304.678299 -304.717258 25.092 -1432.284900 -1441.214353 -1449.511905 -1333.747162 2757 gdb_2758 NC1CNC1C#N 4.49388 2.307380 1.731470 3.8063 57.92 -0.2486 0.0121 0.2607 718.4830 0.115451 -320.735225 -320.728399 -320.727454 -320.766088 24.700 -1314.407334 -1322.566206 -1330.270762 -1222.161629 2758 gdb_2759 NC1COC1C#N 3.92029 2.599470 1.815940 3.3923 53.86 -0.2611 -0.0031 0.2580 686.8270 0.102749 -340.614465 -340.607735 -340.606791 -340.645368 23.859 -1250.900286 -1258.230846 -1265.343033 -1165.417245 2759 gdb_2760 OC1CCC1C#C 3.70344 2.596580 1.838130 1.3838 62.46 -0.2532 0.0390 0.2922 717.7369 0.124524 -308.472272 -308.465278 -308.464334 -308.502955 26.553 -1458.881241 -1467.824500 -1476.122679 -1360.505400 2760 gdb_2761 OC1CCC1C#N 3.70040 2.643690 1.858210 3.5437 57.27 -0.2787 0.0209 0.2996 695.4930 0.114188 -324.579850 -324.573162 -324.572218 -324.610462 24.543 -1377.783233 -1386.029329 -1393.734512 -1285.740213 2761 gdb_2762 OC1CNC1C#N 4.58441 2.317200 1.743530 4.6699 54.37 -0.2601 0.0091 0.2692 701.7786 0.102626 -340.612805 -340.606107 -340.605162 -340.643702 23.888 -1249.858621 -1257.209261 -1264.320821 -1164.371815 2762 gdb_2763 OC1COC1C#C 4.03936 2.532220 1.789460 2.6365 55.74 -0.2541 0.0219 0.2759 697.8529 0.099905 -344.382663 -344.375474 -344.374529 -344.414103 25.302 -1266.317555 -1273.360716 -1280.472275 -1181.531676 2763 gdb_2764 OC1COC1C#N 4.24213 2.521120 1.803060 4.4044 50.60 -0.2842 -0.0072 0.2769 673.8994 0.089715 -360.490486 -360.483753 -360.482809 -360.521850 23.098 -1185.373286 -1191.813411 -1198.332602 -1106.917091 2764 gdb_2765 CC1CCC1C=O 3.72207 2.263300 1.609620 2.9436 64.62 -0.2434 -0.0203 0.2230 802.9428 0.147698 -309.720334 -309.712874 -309.711929 -309.752146 26.966 -1614.199759 -1624.627704 -1634.111247 -1503.161414 2765 gdb_2766 CC1CCN1C=O 4.68936 2.038850 1.533410 4.2351 62.93 -0.2389 0.0262 0.2652 810.2092 0.136931 -325.793131 -325.785780 -325.784836 -325.825029 25.765 -1511.276360 -1520.883523 -1529.774698 -1406.669355 2766 gdb_2767 CC1COC1C=O 3.71781 2.553630 1.875200 3.6885 57.25 -0.2429 -0.0293 0.2136 715.9779 0.123705 -345.638357 -345.631107 -345.630162 -345.670291 25.082 -1426.425221 -1435.207209 -1443.504761 -1328.578370 2767 gdb_2768 CC1OCC1C=O 4.18575 2.182680 1.612030 1.3071 57.60 -0.2491 -0.0339 0.2153 768.2383 0.123770 -345.642285 -345.634995 -345.634051 -345.674429 25.238 -1428.890076 -1437.646964 -1445.945143 -1331.175002 2768 gdb_2769 CN1CCC1C=O 4.46999 2.000440 1.501090 2.8429 62.44 -0.2271 -0.0282 0.1990 822.1450 0.135753 -325.758113 -325.750714 -325.749770 -325.789880 26.070 -1489.302250 -1498.879293 -1507.770468 -1384.613041 2769 gdb_2770 OC1CCC1C=O 3.95433 2.293390 1.654180 4.2177 57.65 -0.2414 -0.0156 0.2257 754.7821 0.124014 -345.645245 -345.637978 -345.637034 -345.676871 25.840 -1430.747503 -1439.518824 -1447.817003 -1332.707379 2770 gdb_2771 OC1CNC1C=O 4.56569 2.118120 1.649450 3.5421 54.22 -0.2421 -0.0326 0.2096 743.6520 0.112975 -361.683558 -361.676566 -361.675622 -361.714981 24.770 -1306.185084 -1314.239789 -1321.944972 -1214.394950 2771 gdb_2772 OC1COC1C=O 3.63293 2.982960 1.988000 1.5786 49.87 -0.2547 -0.0524 0.2023 646.3751 0.100932 -381.565314 -381.558705 -381.557761 -381.596275 23.308 -1244.256848 -1251.663337 -1258.775524 -1158.914369 2772 gdb_2773 CN=C1OCC1C 4.82584 2.029970 1.547090 2.0436 63.80 -0.2464 0.0327 0.2791 827.0637 0.136221 -325.776001 -325.768288 -325.767344 -325.808159 26.615 -1500.527131 -1509.907136 -1518.798311 -1396.083278 2773 gdb_2774 CN=C1OCC1N 4.94087 2.020760 1.540150 0.8448 60.20 -0.2412 0.0239 0.2651 807.3154 0.125535 -341.818686 -341.811117 -341.810173 -341.850638 26.145 -1378.708182 -1387.289367 -1395.587546 -1280.512436 2774 gdb_2775 CN=C1OCC1O 5.01284 2.064680 1.571910 0.7173 56.55 -0.2558 0.0172 0.2730 779.0213 0.112496 -361.696319 -361.688763 -361.687818 -361.728452 25.460 -1314.192726 -1321.893517 -1329.598072 -1222.848124 2775 gdb_2776 CCC1CCC1=O 4.15621 2.154580 1.528500 2.6018 64.71 -0.2364 -0.0172 0.2193 831.9988 0.147537 -309.735874 -309.728336 -309.727392 -309.767751 27.271 -1623.951249 -1634.330248 -1643.814419 -1512.953692 2776 gdb_2777 CCC1CNC1=O 4.11740 2.275840 1.579660 3.4796 61.38 -0.2443 0.0362 0.2804 794.2417 0.137127 -325.805865 -325.798451 -325.797507 -325.837512 26.418 -1519.267060 -1528.834690 -1537.725865 -1414.502550 2777 gdb_2778 CCC1COC1=N 4.22462 2.228640 1.572250 2.4244 61.72 -0.2618 0.0278 0.2896 798.2759 0.137190 -325.781815 -325.774633 -325.773689 -325.813203 25.871 -1504.175469 -1513.888680 -1522.779855 -1399.248434 2778 gdb_2779 CCC1COC1=O 4.28002 2.248380 1.588560 3.9218 56.77 -0.2707 0.0098 0.2805 778.5544 0.125233 -345.686524 -345.679500 -345.678556 -345.717833 24.829 -1456.650447 -1465.574252 -1473.872431 -1358.411403 2779 gdb_2780 CCC1NCC1=O 4.75231 1.913860 1.456430 2.4980 61.68 -0.2420 -0.0236 0.2184 846.4641 0.136226 -325.773675 -325.766275 -325.765331 -325.805427 26.494 -1499.067545 -1508.643960 -1517.535135 -1394.368924 2780 gdb_2781 CCC1OCC1=O 4.91641 1.938820 1.496060 1.0904 58.11 -0.2563 -0.0314 0.2249 819.2454 0.123526 -345.654016 -345.646719 -345.645775 -345.685744 25.585 -1436.251384 -1445.003880 -1453.302059 -1338.275267 2781 gdb_2782 CCN1CCC1=O 4.33236 2.101960 1.564800 3.6256 62.90 -0.2399 0.0391 0.2791 815.7186 0.137018 -325.805550 -325.798118 -325.797174 -325.837693 25.990 -1519.069395 -1528.625729 -1537.516904 -1414.616129 2782 gdb_2783 CNC1COC1=N 4.29545 2.365110 1.635710 2.7918 58.70 -0.2320 0.0234 0.2554 758.7174 0.125952 -341.814212 -341.807175 -341.806231 -341.845411 25.105 -1375.900706 -1384.815727 -1393.113906 -1277.232446 2783 gdb_2784 CNC1COC1=O 4.36381 2.377750 1.648870 4.3844 53.74 -0.2386 0.0057 0.2443 740.3857 0.113942 -361.718361 -361.711458 -361.710514 -361.749530 24.096 -1328.024280 -1336.134833 -1343.840016 -1236.074758 2784 gdb_2785 COC1CCC1=O 4.30035 2.303490 1.606960 2.1314 58.19 -0.2268 -0.0260 0.2009 771.7741 0.123559 -345.646864 -345.639549 -345.638604 -345.678501 25.703 -1431.763440 -1440.504640 -1448.802192 -1333.730219 2785 gdb_2786 COC1CNC1=O 4.26383 2.436460 1.656050 2.6694 54.88 -0.2332 0.0234 0.2566 736.4831 0.113228 -361.715983 -361.708820 -361.707876 -361.747401 24.778 -1326.532063 -1334.479465 -1342.184648 -1234.738792 2786 gdb_2787 COC1COC1=N 4.38748 2.392410 1.654510 1.6477 55.21 -0.2561 0.0144 0.2705 738.5719 0.113208 -361.692023 -361.685066 -361.684122 -361.723232 24.279 -1311.496948 -1319.573616 -1327.278799 -1219.572527 2787 gdb_2788 COC1COC1=O 4.46035 2.384860 1.658690 3.3045 50.33 -0.2558 -0.0038 0.2520 723.4941 0.101175 -381.595252 -381.588423 -381.587479 -381.626469 23.279 -1263.043213 -1270.311649 -1277.423836 -1177.861376 2788 gdb_2789 OCC1CCC1=O 4.31724 2.301280 1.608510 3.2842 57.44 -0.2493 -0.0302 0.2191 758.8772 0.124721 -345.658870 -345.651862 -345.650918 -345.690104 25.415 -1439.297313 -1448.231159 -1456.529338 -1341.011206 2789 gdb_2790 OCC1CNC1=O 4.26696 2.440370 1.666580 4.2483 54.09 -0.2583 0.0221 0.2804 721.9585 0.114409 -361.728609 -361.721789 -361.720845 -361.759518 24.474 -1334.454992 -1342.617629 -1350.322812 -1242.342318 2790 gdb_2791 OCC1COC1=N 4.34946 2.403410 1.662310 2.7070 54.58 -0.2663 0.0156 0.2820 723.7666 0.114394 -361.705069 -361.698442 -361.697498 -361.735803 23.972 -1319.683430 -1327.967176 -1335.672359 -1227.460942 2791 gdb_2792 OCC1COC1=O 4.39888 2.387210 1.661230 3.4062 49.66 -0.2799 -0.0017 0.2782 711.6475 0.102219 -381.607752 -381.601174 -381.600230 -381.638596 23.145 -1270.887075 -1278.313017 -1285.425204 -1185.471178 2792 gdb_2793 OCC1NCC1=O 4.90412 1.986770 1.519640 2.6721 54.32 -0.2491 -0.0327 0.2163 775.8725 0.113407 -361.695007 -361.688047 -361.687102 -361.726474 24.688 -1313.369434 -1321.444220 -1329.148776 -1221.606911 2793 gdb_2794 OCC1OCC1=O 5.11018 1.984270 1.536070 1.5444 50.84 -0.2602 -0.0407 0.2195 758.3969 0.100524 -381.574124 -381.567261 -381.566317 -381.605445 23.942 -1249.785202 -1257.032304 -1264.144491 -1164.668627 2794 gdb_2795 CC1CCC1CO 3.94983 1.989900 1.504640 1.3193 67.20 -0.2605 0.0782 0.3387 869.3186 0.171526 -310.905299 -310.897339 -310.896395 -310.937185 29.452 -1729.924341 -1741.815637 -1752.485800 -1605.561470 2795 gdb_2796 CC1COC1CO 4.28029 2.047920 1.559300 2.7308 59.76 -0.2454 0.0659 0.3113 818.1751 0.148384 -346.831172 -346.823604 -346.822660 -346.863037 27.262 -1547.075749 -1557.435295 -1566.919466 -1435.814638 2796 gdb_2797 CC1OCC1CO 4.34225 1.968670 1.515870 2.1842 60.17 -0.2405 0.0702 0.3107 831.6037 0.147662 -346.829154 -346.821326 -346.820382 -346.861419 27.722 -1545.809436 -1556.005829 -1565.490000 -1434.799329 2797 gdb_2798 CCC1CCC1C 4.19264 1.836460 1.455340 0.1133 74.26 -0.2795 0.0840 0.3635 935.4759 0.195050 -274.984793 -274.976627 -274.975682 -275.016901 30.649 -1916.140775 -1929.680536 -1941.536064 -1778.802272 2798 gdb_2799 CCC1CCC1O 3.96421 2.005520 1.513920 1.3099 67.23 -0.2523 0.0752 0.3275 873.2179 0.171400 -310.910631 -310.902656 -310.901712 -310.942555 29.551 -1733.270219 -1745.152102 -1755.822265 -1608.931193 2799 gdb_2800 CCC1COC1C 4.25754 1.911170 1.477640 1.7896 67.17 -0.2393 0.0836 0.3229 891.4108 0.171016 -310.909123 -310.901030 -310.900085 -310.941859 29.013 -1732.323936 -1744.131773 -1754.801308 -1608.494447 2800 gdb_2801 CCC1OCC1C 4.23114 1.970520 1.509530 1.7323 67.32 -0.2394 0.0856 0.3249 881.8578 0.171129 -310.909551 -310.901438 -310.900493 -310.942580 28.975 -1732.592510 -1744.387796 -1755.057332 -1608.946881 2801 gdb_2802 CCC1OCC1O 4.27826 2.065100 1.560910 2.3085 60.46 -0.2436 0.0624 0.3060 825.1635 0.147393 -346.833365 -346.825471 -346.824527 -346.865799 27.888 -1548.451876 -1558.606854 -1568.091025 -1437.547818 2802 gdb_2803 COC1CCC1C 4.29391 2.036980 1.580010 0.9868 67.77 -0.2429 0.0837 0.3265 854.3528 0.171100 -310.902628 -310.894652 -310.893708 -310.934674 29.031 -1728.248265 -1740.129520 -1750.799683 -1603.985795 2803 gdb_2804 COC1CCC1O 3.96982 2.285800 1.669220 2.4748 60.55 -0.2471 0.0780 0.3251 788.2389 0.147951 -346.829695 -346.822193 -346.821249 -346.861198 27.509 -1546.148918 -1556.549880 -1566.034051 -1434.660649 2804 gdb_2805 COC1COC1C 4.37528 2.120760 1.600880 2.1281 60.81 -0.2449 0.0757 0.3206 812.4726 0.147080 -346.824672 -346.816827 -346.815882 -346.857051 27.373 -1542.996940 -1553.182666 -1562.666210 -1432.058369 2805 gdb_2806 OCC1CCC1O 4.06387 2.018920 1.533520 1.6859 59.80 -0.2573 0.0669 0.3241 820.6642 0.148270 -346.831175 -346.823540 -346.822596 -346.862823 28.084 -1547.077631 -1557.395134 -1566.879305 -1435.680351 2806 gdb_2807 OCC1OCC1O 4.36438 2.143070 1.615330 3.6980 52.99 -0.2467 0.0505 0.2972 761.6842 0.124523 -382.754967 -382.747549 -382.746605 -382.786836 26.192 -1362.923193 -1371.599132 -1379.897311 -1264.779530 2807 gdb_2808 C#CC1CC1C#C 3.84119 2.374280 1.621060 0.8669 66.13 -0.2417 0.0296 0.2713 752.2044 0.099647 -270.099401 -270.092307 -270.091363 -270.130219 26.503 -1361.919806 -1369.023835 -1376.136022 -1277.255664 2808 gdb_2809 C#CC1CC1C#N 3.89424 2.413760 1.649030 4.0519 60.93 -0.2658 0.0098 0.2756 725.5233 0.089468 -286.206129 -286.199427 -286.198483 -286.236765 24.275 -1280.288415 -1286.749248 -1293.268439 -1201.887440 2809 gdb_2810 C#CC1NC1C#C 4.01831 2.325020 1.607270 1.7135 62.72 -0.2480 0.0180 0.2660 741.8895 0.088237 -286.134079 -286.127160 -286.126216 -286.164810 25.509 -1235.076391 -1241.401055 -1247.920246 -1156.735030 2810 gdb_2811 C#CC1NC1C#N 4.07692 2.358700 1.632270 4.5927 57.59 -0.2735 -0.0033 0.2702 716.0026 0.077945 -302.239101 -302.232550 -302.231605 -302.269665 23.384 -1152.374470 -1158.040877 -1163.966444 -1080.305689 2811 gdb_2812 C#CC1OC1C#C 4.14382 2.339030 1.629320 1.6949 58.71 -0.2591 0.0014 0.2605 721.8745 0.075398 -306.015194 -306.008361 -306.007417 -306.045901 24.719 -1172.745923 -1178.235999 -1184.162194 -1101.127065 2812 gdb_2813 C#CC1OC1C#N 4.18141 2.389830 1.658810 3.4452 53.72 -0.2863 -0.0212 0.2651 694.9023 0.065073 -322.118085 -322.111612 -322.110668 -322.148618 22.632 -1088.706780 -1093.533579 -1098.866778 -1023.356110 2813 gdb_2814 N#CC1CC1C#N 4.00523 2.391670 1.657960 6.1718 55.85 -0.3124 -0.0116 0.3008 706.0079 0.079168 -302.309526 -302.303179 -302.302234 -302.339992 22.206 -1196.566792 -1202.361210 -1208.286777 -1124.436515 2814 gdb_2815 N#CC1NC1C#N 4.19866 2.336060 1.639790 6.6794 52.54 -0.3126 -0.0258 0.2868 696.8575 0.067524 -318.340705 -318.334490 -318.333546 -318.371098 21.410 -1067.527723 -1072.515792 -1077.848991 -1001.729012 2815 gdb_2816 N#CC1OC1C#N 4.28652 2.382360 1.670290 5.0272 48.83 -0.3308 -0.0454 0.2853 674.8434 0.054603 -338.217210 -338.211069 -338.210125 -338.247568 20.692 -1002.304438 -1006.450390 -1011.190593 -943.221328 2816 gdb_2817 O=CC1CC1C#C 4.42509 1.943730 1.481400 2.9151 61.56 -0.2477 -0.0244 0.2234 795.4648 0.099849 -307.280331 -307.273331 -307.272387 -307.311419 25.252 -1338.779156 -1345.941544 -1353.053731 -1254.028418 2817 gdb_2818 O=CC1CC1C#N 4.52350 1.954670 1.498750 4.3155 56.31 -0.2681 -0.0418 0.2263 770.2715 0.089549 -323.385837 -323.379192 -323.378248 -323.416769 23.148 -1256.380950 -1262.876923 -1269.396114 -1177.909694 2818 gdb_2819 O=CC1NC1C#C 4.50953 1.963780 1.492240 2.9302 57.79 -0.2516 -0.0337 0.2179 777.1975 0.088338 -323.315925 -323.309051 -323.308106 -323.347011 24.400 -1212.510540 -1218.862814 -1225.381377 -1134.135921 2819 gdb_2820 O=CC1NC1C#N 4.63674 1.961340 1.503960 4.6916 52.65 -0.2718 -0.0518 0.2200 754.5042 0.077922 -339.419649 -339.413113 -339.412169 -339.450566 22.396 -1128.994113 -1134.669304 -1140.595499 -1056.890818 2820 gdb_2821 O=CC1OC1C#C 4.67602 1.972670 1.511300 2.3004 54.08 -0.2644 -0.0483 0.2161 757.3833 0.075445 -343.195410 -343.188627 -343.187683 -343.226442 23.635 -1149.157232 -1154.678056 -1160.604251 -1077.486291 2821 gdb_2822 O=CC1OC1C#N 4.77263 1.984730 1.527470 2.9466 49.03 -0.2840 -0.0679 0.2161 733.3497 0.064994 -359.296697 -359.290245 -359.289300 -359.327559 21.671 -1064.111564 -1068.950914 -1074.283485 -998.711321 2822 gdb_2823 O=CN1CC1C#C 4.75103 2.091300 1.652300 3.0232 58.05 -0.2592 -0.0082 0.2510 729.5581 0.088581 -323.328290 -323.321469 -323.320525 -323.359242 23.984 -1220.269689 -1226.655221 -1233.174412 -1141.810984 2823 gdb_2824 O=CN1CC1C#N 4.86435 2.090420 1.665900 3.6354 53.08 -0.2798 -0.0285 0.2512 707.8148 0.078152 -339.431092 -339.424612 -339.423668 -339.461880 21.987 -1136.174698 -1141.885030 -1147.811225 -1063.990455 2824 gdb_2825 O=CC1CC1C=O 4.90354 1.654700 1.355550 3.2289 57.35 -0.2574 -0.0419 0.2155 844.5763 0.099929 -344.458268 -344.451318 -344.450374 -344.489721 24.096 -1313.760373 -1320.953508 -1328.065695 -1228.982652 2825 gdb_2826 O=CC1CN1C=O 4.41642 2.468990 1.848110 4.5415 53.31 -0.2582 -0.0552 0.2030 668.2479 0.088768 -360.507527 -360.500845 -360.499901 -360.538498 22.674 -1196.066667 -1202.538795 -1209.057986 -1117.363861 2826 gdb_2827 O=CC1NC1C=O 4.85047 1.715620 1.386990 3.1980 53.34 -0.2638 -0.0506 0.2132 816.4883 0.088308 -360.495461 -360.488612 -360.487668 -360.526895 23.368 -1188.495143 -1194.862477 -1201.381668 -1110.082874 2827 gdb_2828 O=CC1OC1C=O 4.56491 2.093400 1.657770 3.2825 49.00 -0.2667 -0.0725 0.1942 713.1821 0.075524 -380.371074 -380.364309 -380.363364 -380.402434 22.455 -1122.712120 -1128.243612 -1134.169179 -1050.990979 2828 gdb_2829 CCC1CC1C#C 4.72428 1.683000 1.383350 0.8461 70.90 -0.2398 0.0512 0.2910 913.9467 0.147015 -272.543724 -272.535850 -272.534906 -272.575657 29.108 -1640.051247 -1650.220031 -1659.704202 -1529.344855 2829 gdb_2830 CCC1CC1C#N 4.78865 1.701380 1.400410 4.1956 65.53 -0.2857 0.0316 0.3173 886.0648 0.136913 -288.652346 -288.644864 -288.643920 -288.684090 26.888 -1559.608359 -1569.133945 -1578.025120 -1455.160741 2830 gdb_2831 CCC1NC1C#C 5.01798 1.674730 1.395670 1.6197 67.52 -0.2449 0.0377 0.2826 895.0158 0.135708 -288.583008 -288.575292 -288.574347 -288.614887 28.157 -1516.098140 -1525.476889 -1534.367437 -1411.735235 2831 gdb_2832 CCC1NC1C#N 5.08642 1.690350 1.410210 4.7201 62.24 -0.2761 0.0162 0.2923 868.4463 0.125409 -304.689816 -304.682458 -304.681514 -304.721526 26.072 -1434.516949 -1443.231167 -1451.529346 -1336.425370 2832 gdb_2833 CCC1OC1C#C 5.14565 1.701050 1.430750 1.7065 63.68 -0.2597 0.0210 0.2808 868.7993 0.122866 -308.465425 -308.457795 -308.456851 -308.497273 27.391 -1454.584687 -1463.128850 -1471.427029 -1356.939894 2833 gdb_2834 CCC1OC1C#N 5.19738 1.722030 1.446570 3.7059 58.51 -0.2968 -0.0028 0.2941 842.0586 0.112511 -324.570042 -324.562758 -324.561814 -324.601728 25.356 -1371.628625 -1379.500725 -1387.205908 -1280.259550 2834 gdb_2835 CCN1CC1C#C 5.02496 1.769690 1.451490 0.8597 67.95 -0.2287 0.0347 0.2634 865.3855 0.135106 -288.576381 -288.568685 -288.567741 -288.608094 28.131 -1511.939637 -1521.330937 -1530.222112 -1407.472567 2835 gdb_2836 CCN1CC1C#N 5.07836 1.791420 1.471630 3.1270 62.66 -0.2566 0.0126 0.2692 837.8304 0.124874 -304.683044 -304.675713 -304.674769 -304.714583 26.011 -1430.267459 -1438.998619 -1447.296798 -1332.068575 2836 gdb_2837 COC1CC1C#C 3.61538 2.417980 1.643250 1.1902 64.00 -0.2310 0.0483 0.2793 774.5542 0.123048 -308.455419 -308.447861 -308.446917 -308.486877 27.449 -1448.305832 -1456.895175 -1465.193354 -1350.416311 2837 gdb_2838 COC1CC1C#N 3.66164 2.452200 1.666660 4.2202 58.79 -0.2631 0.0281 0.2912 749.3643 0.112858 -324.563745 -324.556558 -324.555614 -324.595070 25.270 -1367.677201 -1375.610170 -1383.315353 -1276.081595 2838 gdb_2839 OCC1CC1C#C 3.54962 2.206150 1.547500 1.4799 63.58 -0.2406 0.0494 0.2900 804.4970 0.123457 -308.462933 -308.455235 -308.454291 -308.494779 27.877 -1453.020935 -1461.522427 -1469.820606 -1355.374887 2839 gdb_2840 OCC1CC1C#N 3.36305 2.532760 1.642120 3.8026 57.86 -0.2777 0.0210 0.2987 748.0220 0.113745 -324.573883 -324.566773 -324.565829 -324.605272 25.397 -1374.038887 -1382.020174 -1389.725357 -1282.483441 2840 gdb_2841 OCC1NC1C#C 5.11225 1.714930 1.442110 2.0081 59.99 -0.2482 0.0294 0.2776 831.6174 0.112750 -324.504178 -324.496856 -324.495912 -324.535758 26.523 -1330.298372 -1338.146627 -1345.851810 -1238.862781 2841 gdb_2842 OCC1NC1C#N 5.19913 1.721710 1.446580 4.2226 54.85 -0.2722 0.0080 0.2802 809.1143 0.102319 -340.610000 -340.602997 -340.602053 -340.641454 24.534 -1248.098458 -1255.257708 -1262.369895 -1162.961175 2842 gdb_2843 OCC1OC1C#C 5.30694 1.719490 1.452250 1.6405 56.25 -0.2646 0.0130 0.2776 814.9734 0.099704 -344.385273 -344.377979 -344.377035 -344.416924 25.887 -1267.955353 -1274.932626 -1282.044813 -1183.301879 2843 gdb_2844 OCC1OC1C#N 5.36722 1.733450 1.459680 2.7290 51.24 -0.2867 -0.0108 0.2759 791.5162 0.089266 -360.488871 -360.481917 -360.480973 -360.520302 23.910 -1184.359859 -1190.661304 -1197.180495 -1105.945707 2844 gdb_2845 CCC1CC1C=O 5.72286 1.407700 1.234320 3.3371 66.34 -0.2443 -0.0157 0.2286 984.3703 0.147271 -309.722879 -309.715089 -309.714145 -309.755098 27.843 -1615.796769 -1626.017636 -1635.501807 -1505.013821 2845 gdb_2846 CCC1CN1C=O 4.36248 1.876040 1.497370 3.6373 62.48 -0.2495 0.0036 0.2531 845.9068 0.136034 -325.774769 -325.767214 -325.766269 -325.806650 26.609 -1499.754040 -1509.233191 -1518.123739 -1395.136367 2846 gdb_2847 CCC1NC1C=O 5.93175 1.432920 1.260830 3.2040 62.62 -0.2479 -0.0260 0.2219 955.8041 0.135790 -325.763216 -325.755517 -325.754573 -325.795514 27.060 -1492.504429 -1501.893218 -1510.784393 -1388.148427 2847 gdb_2848 CCC1OC1C=O 6.16322 1.451150 1.288180 2.6878 58.99 -0.2597 -0.0404 0.2193 929.9151 0.122872 -345.643890 -345.636275 -345.635331 -345.676150 26.343 -1429.897228 -1438.450176 -1446.748355 -1332.254945 2848 gdb_2849 CCN1CC1C=O 6.22879 1.460980 1.286340 2.9232 63.90 -0.2399 -0.0295 0.2103 938.1184 0.135243 -325.753993 -325.746359 -325.745414 -325.786033 26.969 -1486.716913 -1496.146491 -1505.037038 -1382.199014 2849 gdb_2850 COC1CC1C=O 3.93714 2.043390 1.499250 2.9278 59.33 -0.2424 -0.0177 0.2247 816.2708 0.123194 -345.636611 -345.629092 -345.628148 -345.668551 26.219 -1425.329590 -1433.942779 -1442.240958 -1327.486504 2850 gdb_2851 OCC1CC1C=O 5.87951 1.426210 1.246960 2.6127 59.30 -0.2483 -0.0195 0.2288 926.6322 0.123723 -345.641890 -345.634288 -345.633344 -345.674029 26.593 -1428.642210 -1437.203315 -1445.501494 -1330.923999 2851 gdb_2852 OCC1CN1C=O 4.09485 2.343900 1.810150 4.2372 55.21 -0.2473 0.0124 0.2597 711.5797 0.112788 -361.694757 -361.687571 -361.686627 -361.726168 25.122 -1313.212557 -1321.145526 -1328.850709 -1221.414893 2852 gdb_2853 OCC1NC1C=O 6.10110 1.451620 1.283090 2.5204 55.33 -0.2560 -0.0335 0.2226 894.8599 0.112729 -361.683811 -361.676480 -361.675536 -361.715840 25.506 -1306.343844 -1314.185824 -1321.891007 -1214.933980 2853 gdb_2854 OCC1OC1C=O 6.32084 1.462940 1.297300 1.2588 51.79 -0.2671 -0.0473 0.2198 875.7086 0.099656 -381.563295 -381.556022 -381.555077 -381.595276 24.878 -1242.989907 -1249.979730 -1257.091290 -1158.287488 2854 gdb_2855 CCC1CC1CC 5.99498 1.267140 1.165320 0.1171 75.28 -0.2627 0.0941 0.3568 1119.7971 0.194358 -274.983122 -274.974445 -274.973501 -275.016200 31.674 -1915.092207 -1928.311312 -1940.167467 -1778.362389 2855 gdb_2856 CCC1CC1CO 6.20363 1.275720 1.172020 1.3906 68.23 -0.2571 0.0792 0.3363 1062.5686 0.170880 -310.902465 -310.893990 -310.893045 -310.935426 30.410 -1728.145981 -1739.714109 -1750.383645 -1604.457682 2856 gdb_2857 CCC1CC1OC 5.76680 1.427270 1.300900 0.9884 68.57 -0.2416 0.0924 0.3340 1005.8191 0.170251 -310.897268 -310.888842 -310.887898 -310.930142 30.044 -1724.884817 -1736.483693 -1747.153856 -1601.141924 2857 gdb_2858 CCC1CN1CC 6.41885 1.327230 1.212340 1.2070 72.31 -0.2193 0.0918 0.3111 1068.0576 0.182388 -291.017787 -291.009232 -291.008288 -291.050853 30.779 -1788.240635 -1800.647116 -1811.910275 -1657.880661 2858 gdb_2859 CCC1NC1CO 6.16890 1.322210 1.252460 2.2365 64.41 -0.2465 0.0719 0.3185 1010.3691 0.160187 -326.949224 -326.941088 -326.940144 -326.982033 29.153 -1608.883503 -1619.775177 -1629.852344 -1491.477196 2859 gdb_2860 CCC1OC1CC 6.20521 1.321160 1.256610 1.6989 68.35 -0.2561 0.0979 0.3540 1047.8336 0.170254 -310.911279 -310.902804 -310.901859 -310.944373 30.096 -1733.676845 -1745.244974 -1755.914509 -1610.072005 2860 gdb_2861 CCC1OC1CO 6.36406 1.335000 1.275280 2.0593 60.87 -0.2617 0.0794 0.3411 987.6582 0.147123 -346.831692 -346.823566 -346.822622 -346.864591 28.582 -1547.402053 -1557.411450 -1566.895621 -1436.789787 2861 gdb_2862 CCN1CC1CO 4.39402 1.786140 1.540830 2.2059 65.09 -0.2162 0.0657 0.2819 874.8075 0.159056 -326.937372 -326.929114 -326.928170 -326.969889 29.447 -1601.446266 -1612.261384 -1622.338551 -1483.856727 2862 gdb_2863 COC1CC1CO 5.93768 1.444920 1.314690 1.0188 61.45 -0.2437 0.0813 0.3250 948.3470 0.146852 -346.816694 -346.808471 -346.807527 -346.849494 28.758 -1537.990674 -1547.939201 -1557.423372 -1427.316284 2863 gdb_2864 COC1CC1OC 6.04547 1.534530 1.392640 1.8188 62.15 -0.2344 0.0853 0.3197 927.6851 0.146083 -346.804974 -346.796793 -346.795849 -346.837591 28.422 -1530.636268 -1540.611151 -1550.095322 -1419.847044 2864 gdb_2865 OCC1CC1CO 6.43407 1.283580 1.176900 2.6042 61.24 -0.2571 0.0737 0.3308 1006.2633 0.147351 -346.821661 -346.813376 -346.812432 -346.854519 29.163 -1541.107511 -1551.017133 -1560.501304 -1430.469516 2865 gdb_2866 OCC1NC1CO 6.24890 1.339910 1.278510 1.4757 56.97 -0.2542 0.0648 0.3190 947.2050 0.137167 -362.870426 -362.862650 -362.861706 -362.902952 27.619 -1423.103816 -1432.443660 -1441.334835 -1318.634862 2866 gdb_2867 OCC1OC1CO 6.63450 1.336990 1.276640 0.5495 53.55 -0.2682 0.0719 0.3400 934.9848 0.123894 -382.751729 -382.743927 -382.742983 -382.784392 27.143 -1360.891318 -1369.326294 -1377.624473 -1263.245898 2867 gdb_2868 C#CC1=CCCC1 7.22002 1.789670 1.480720 0.7776 72.43 -0.2236 -0.0137 0.2099 816.4254 0.125646 -271.372094 -271.365410 -271.364465 -271.402550 25.138 -1532.694498 -1541.832911 -1550.130463 -1434.432236 2868 gdb_2869 C#CC1=CCOC1 7.96343 1.815940 1.506650 1.2613 65.38 -0.2310 -0.0258 0.2052 771.0564 0.101347 -307.287454 -307.280885 -307.279941 -307.318107 23.545 -1343.248903 -1350.681747 -1357.793934 -1258.225198 2869 gdb_2870 C#CC1=NCCO1 8.10389 1.957060 1.608110 1.3752 59.60 -0.2470 -0.0297 0.2173 728.8947 0.090511 -323.352987 -323.346654 -323.345710 -323.383523 22.256 -1235.767279 -1242.459035 -1248.978226 -1157.047530 2870 gdb_2871 C1CC=C(C1)C#N 7.19321 1.808960 1.492480 4.5360 65.88 -0.2596 -0.0390 0.2206 790.5964 0.115530 -287.478272 -287.471971 -287.471027 -287.508562 22.929 -1450.717977 -1459.207546 -1466.912729 -1358.728922 2871 gdb_2872 C1C=C(CO1)C#N 7.93855 1.833980 1.518170 3.2089 59.12 -0.2584 -0.0526 0.2058 745.8735 0.091134 -323.391458 -323.385250 -323.384306 -323.422014 21.385 -1259.908178 -1266.678372 -1273.197563 -1181.200979 2872 gdb_2873 N#CC1=NCCN1 7.87148 1.939780 1.595520 4.9261 57.54 -0.2471 -0.0482 0.1989 724.7431 0.092675 -319.576017 -319.569974 -319.569030 -319.605969 21.489 -1214.845501 -1221.718607 -1228.237798 -1135.399097 2873 gdb_2874 C1COC(=N1)C#N 8.09235 1.976910 1.621070 4.9482 53.70 -0.2767 -0.0575 0.2192 704.9626 0.080115 -339.452794 -339.446818 -339.445874 -339.483063 20.317 -1149.792898 -1155.819495 -1161.745690 -1077.282978 2874 gdb_2875 C#CC1CC=CC1 6.71526 1.886830 1.570220 0.6745 67.72 -0.2431 0.0221 0.2652 779.2350 0.125570 -271.361537 -271.354967 -271.354023 -271.391920 24.991 -1526.069885 -1535.279835 -1543.578014 -1427.761815 2875 gdb_2876 C#CC1CN=CO1 6.59578 2.089190 1.797960 1.4018 56.10 -0.2575 0.0113 0.2688 682.5869 0.090574 -323.348544 -323.342352 -323.341408 -323.379032 22.097 -1232.979256 -1239.759491 -1246.278682 -1154.229387 2876 gdb_2877 N#CC1CC=CC1 6.67654 1.916690 1.589650 4.0748 62.51 -0.2595 0.0069 0.2663 752.3547 0.115459 -287.470402 -287.464209 -287.463265 -287.500616 22.819 -1445.779481 -1454.336821 -1462.042004 -1353.742736 2877 gdb_2878 N#CC1CN=CN1 5.91944 2.163270 1.906730 3.0044 54.70 -0.2496 -0.0038 0.2458 659.8445 0.092774 -319.575102 -319.569142 -319.568198 -319.605136 21.234 -1214.271331 -1221.196520 -1227.715711 -1134.876382 2878 gdb_2879 N#CC1CN=CO1 6.56897 2.127020 1.828400 2.8947 51.08 -0.2802 -0.0108 0.2693 656.5557 0.080208 -339.452428 -339.446606 -339.445662 -339.482639 20.072 -1149.563230 -1155.686463 -1161.612658 -1077.016915 2879 gdb_2880 C#CC1CCC=C1 6.59349 1.885410 1.582930 0.8494 68.09 -0.2439 0.0193 0.2632 782.1877 0.125560 -271.360631 -271.354023 -271.353079 -271.391083 25.015 -1525.501362 -1534.687466 -1542.985645 -1427.236590 2880 gdb_2881 C#CC1COC=N1 6.67323 2.056010 1.762340 1.6090 55.89 -0.2599 0.0112 0.2711 689.6510 0.090665 -323.347112 -323.340873 -323.339929 -323.377788 22.104 -1232.080664 -1238.831405 -1245.350596 -1153.448766 2881 gdb_2882 C#CC1OCC=C1 6.15657 2.090590 1.797160 1.7258 60.86 -0.2464 0.0069 0.2533 704.6804 0.101245 -307.275809 -307.269393 -307.268449 -307.306294 23.432 -1335.941561 -1343.470414 -1350.582601 -1250.812435 2882 gdb_2883 N#CC1CCC=C1 6.56552 1.914120 1.601770 4.3020 62.75 -0.2647 0.0006 0.2654 755.4208 0.115410 -287.469473 -287.463234 -287.462290 -287.499782 22.858 -1445.196525 -1453.725000 -1461.430183 -1353.219393 2883 gdb_2884 N#CC1CNC=N1 6.94635 2.030950 1.703210 5.5376 55.11 -0.2474 0.0016 0.2490 692.6080 0.092822 -319.574905 -319.568926 -319.567982 -319.604986 21.259 -1214.147711 -1221.060978 -1227.580169 -1134.782256 2884 gdb_2885 N#CC1NCC=C1 6.54707 1.995770 1.683870 4.9261 59.28 -0.2395 -0.0034 0.2360 720.7529 0.103611 -303.503801 -303.497559 -303.496615 -303.534201 22.486 -1318.133483 -1325.770895 -1332.883082 -1232.590828 2885 gdb_2886 N#CC1OCC=C1 6.13505 2.127690 1.826540 4.4719 55.64 -0.2685 -0.0142 0.2543 678.3839 0.090997 -323.382399 -323.376361 -323.375417 -323.412620 21.369 -1254.223574 -1261.100445 -1267.619636 -1175.306159 2886 gdb_2887 C#CC1CCCC1 6.33786 1.758620 1.472140 0.8513 69.64 -0.2539 0.0599 0.3138 845.9630 0.149373 -272.569212 -272.561967 -272.561023 -272.601994 26.623 -1656.045197 -1666.608683 -1676.092854 -1545.871559 2887 gdb_2888 C#CC1CCCO1 5.58420 2.008490 1.748440 1.6996 62.21 -0.2521 0.0367 0.2888 747.6915 0.125538 -308.486687 -308.479867 -308.478923 -308.518704 24.830 -1467.926784 -1476.979228 -1485.277407 -1370.388040 2888 gdb_2889 C#CC1CCOC1 6.66262 1.809170 1.532720 1.0187 62.45 -0.2516 0.0498 0.3015 791.5825 0.125742 -308.487195 -308.480320 -308.479375 -308.518824 24.827 -1468.245558 -1477.263490 -1485.561042 -1370.463341 2889 gdb_2890 C#CC1COCO1 6.40503 1.987940 1.722380 1.1623 55.09 -0.2631 0.0249 0.2881 714.7246 0.101781 -344.408081 -344.401586 -344.400642 -344.439015 23.077 -1282.267578 -1289.746231 -1296.858418 -1197.164180 2890 gdb_2891 C#CC1OCCO1 4.98972 2.290760 2.098260 1.5330 54.26 -0.2621 0.0338 0.2959 659.2034 0.101605 -344.407598 -344.400944 -344.400000 -344.439551 23.066 -1281.964491 -1289.343370 -1296.455557 -1197.500525 2891 gdb_2892 C1CCC(C1)C#N 6.29460 1.783150 1.489470 4.2811 64.39 -0.3087 0.0392 0.3479 818.1950 0.139266 -288.678290 -288.671443 -288.670499 -288.710744 24.464 -1575.888452 -1585.812507 -1594.703682 -1471.886365 2892 gdb_2893 N#CC1CCCN1 4.81963 2.139430 1.925200 3.1752 60.32 -0.2480 0.0289 0.2769 712.6219 0.128190 -304.715963 -304.709372 -304.708428 -304.747329 23.590 -1450.924427 -1460.119944 -1468.418123 -1352.616985 2893 gdb_2894 N#CC1CCCO1 4.90037 2.176550 1.966270 4.2010 56.80 -0.2766 0.0216 0.2982 692.3015 0.115203 -324.594116 -324.587651 -324.586707 -324.625065 22.831 -1386.735277 -1395.121307 -1402.826490 -1294.903727 2894 gdb_2895 N#CC1CCOC1 6.43094 1.856520 1.577250 3.0735 57.31 -0.2754 0.0298 0.3052 758.4513 0.115674 -324.594826 -324.588399 -324.587455 -324.626036 22.655 -1387.180808 -1395.590684 -1403.295867 -1295.513038 2895 gdb_2896 N#CC1COCO1 6.36078 2.023710 1.752280 2.8689 50.17 -0.2911 0.0021 0.2932 687.7084 0.091473 -360.513163 -360.507030 -360.506086 -360.543847 21.053 -1199.603308 -1206.419938 -1212.939129 -1120.720406 2896 gdb_2897 C1COC(O1)C#N 5.08928 2.307260 2.098710 3.6235 49.58 -0.2937 0.0129 0.3066 639.2745 0.091185 -360.512793 -360.506476 -360.505532 -360.544254 21.184 -1199.371129 -1206.072298 -1212.591489 -1120.975803 2897 gdb_2898 C1CC=C(C1)C=O 6.54071 1.850360 1.488820 3.4213 65.70 -0.2473 -0.0529 0.1944 802.2208 0.126018 -308.551121 -308.544577 -308.543633 -308.581771 23.694 -1508.359699 -1517.585336 -1525.883515 -1409.963150 2898 gdb_2899 C1C=C(CO1)C=O 7.09484 1.889400 1.520390 3.1610 58.88 -0.2491 -0.0663 0.1827 755.3957 0.101697 -344.465017 -344.458585 -344.457641 -344.495829 22.140 -1317.995431 -1325.513616 -1332.625803 -1232.815477 2899 gdb_2900 C1CNC=C1C=O 6.92692 1.872750 1.507990 5.3865 64.89 -0.2072 -0.0281 0.1791 773.9363 0.115229 -324.602888 -324.596471 -324.595526 -324.633298 23.180 -1392.239786 -1400.655936 -1408.360492 -1300.070009 2900 gdb_2901 O=CC1=NCCN1 7.02069 2.015230 1.606100 2.5843 57.17 -0.2324 -0.0685 0.1639 730.5308 0.103507 -340.655601 -340.649369 -340.648424 -340.685833 22.152 -1276.713496 -1284.356556 -1291.468115 -1190.809397 2901 gdb_2902 C1COC(=N1)C=O 7.34607 1.970230 1.584350 3.9819 52.84 -0.2630 -0.0762 0.1868 727.8275 0.090510 -360.526646 -360.520312 -360.519368 -360.557533 21.219 -1208.064012 -1214.754513 -1221.273704 -1129.308495 2902 gdb_2903 O=CC1CC=CC1 6.65730 1.795420 1.507690 2.7834 62.84 -0.2471 -0.0192 0.2278 792.9438 0.125544 -308.540079 -308.533506 -308.532562 -308.571160 23.738 -1501.430744 -1510.638184 -1518.936363 -1403.304652 2903 gdb_2904 O=CC1CN=CO1 5.46285 2.358910 2.036280 2.6531 50.85 -0.2553 -0.0366 0.2187 634.2572 0.090567 -360.526142 -360.520058 -360.519114 -360.556736 20.794 -1207.747747 -1214.595125 -1221.114316 -1128.808370 2904 gdb_2905 C1C=CCN1C=O 6.85262 2.056050 1.613190 4.0357 59.98 -0.2363 0.0058 0.2421 732.2384 0.114892 -324.608961 -324.602635 -324.601691 -324.639632 22.521 -1396.050648 -1404.523902 -1412.229085 -1304.044651 2905 gdb_2906 O=CC1CCC=C1 6.64514 1.786690 1.509260 2.9880 63.37 -0.2421 -0.0253 0.2167 798.2111 0.125598 -308.540101 -308.533481 -308.532536 -308.571329 23.742 -1501.444549 -1510.622496 -1518.920047 -1403.410701 2906 gdb_2907 O=CC1COC=N1 5.83573 2.232570 1.858300 1.6767 50.61 -0.2518 -0.0360 0.2157 658.1344 0.090843 -360.529678 -360.523608 -360.522664 -360.560282 20.771 -1209.966619 -1216.822782 -1223.341973 -1131.033517 2907 gdb_2908 O=CC1OCC=C1 5.26608 2.324000 1.985150 3.2989 56.06 -0.2331 -0.0293 0.2039 661.7507 0.101195 -344.454928 -344.448616 -344.447672 -344.485643 22.144 -1311.664492 -1319.257979 -1326.370166 -1226.423670 2908 gdb_2909 C1CN(C=C1)C=O 6.93997 2.001770 1.584130 3.9058 62.57 -0.2110 -0.0019 0.2091 747.9836 0.115013 -324.612244 -324.605726 -324.604782 -324.644007 22.699 -1398.110760 -1406.463532 -1414.168715 -1306.790003 2909 gdb_2910 C1CN(C=N1)C=O 7.10696 2.034280 1.613360 3.6279 57.52 -0.2452 -0.0230 0.2221 722.7492 0.103796 -340.671263 -340.664995 -340.664051 -340.701930 21.516 -1286.541542 -1294.162011 -1301.274198 -1200.910409 2910 gdb_2911 C1CCC(C1)C=O 4.88246 1.898350 1.689880 2.9632 63.70 -0.2430 -0.0171 0.2259 793.8350 0.149301 -309.744522 -309.737233 -309.736288 -309.777869 25.430 -1629.377947 -1639.913195 -1649.396739 -1519.302828 2911 gdb_2912 O=CC1CCCO1 4.80683 2.260060 1.938100 3.1961 56.99 -0.2399 -0.0212 0.2188 700.8248 0.125634 -345.665412 -345.658726 -345.657782 -345.696727 23.526 -1443.402477 -1452.538380 -1460.836559 -1345.167198 2912 gdb_2913 O=CC1CCOC1 6.33354 1.762110 1.515420 2.1429 58.12 -0.2518 -0.0237 0.2282 794.2651 0.125765 -345.665813 -345.659082 -345.658138 -345.697457 23.542 -1443.654108 -1452.761774 -1461.059953 -1345.625280 2913 gdb_2914 O=CC1COCO1 5.20152 2.279750 1.972680 2.3665 49.95 -0.2540 -0.0337 0.2202 658.9679 0.101662 -381.585231 -381.578743 -381.577799 -381.616587 21.841 -1256.754945 -1264.237362 -1271.349549 -1171.660332 2914 gdb_2915 C1COC(O1)C=O 6.70452 1.918760 1.643480 3.8049 50.84 -0.2478 -0.0359 0.2119 730.8645 0.101295 -381.587333 -381.580721 -381.579777 -381.618965 22.263 -1258.073969 -1265.478575 -1272.590762 -1173.152548 2915 gdb_2916 C1CCN(C1)C=O 6.11258 1.945400 1.559200 4.2189 62.02 -0.2360 0.0297 0.2656 786.8302 0.139116 -325.818163 -325.811442 -325.810498 -325.849435 24.034 -1526.984166 -1536.986659 -1545.877834 -1421.984340 2916 gdb_2917 CN=C1CN=CN1 7.30082 2.023250 1.616160 3.1976 61.18 -0.2260 -0.0054 0.2206 746.1067 0.114447 -320.775720 -320.768839 -320.767895 -320.806725 24.062 -1339.818311 -1347.942670 -1355.647853 -1247.661712 2917 gdb_2918 CN=C1C=CCO1 7.03815 2.069680 1.631810 2.7356 64.55 -0.2322 -0.0251 0.2071 749.1962 0.113993 -324.595031 -324.588341 -324.587397 -324.626882 23.343 -1387.309447 -1395.554288 -1403.259471 -1296.043911 2918 gdb_2919 CN=C1CCCO1 6.27303 1.961190 1.574190 2.6693 63.66 -0.2397 0.0355 0.2752 802.9894 0.137796 -325.798888 -325.791717 -325.790773 -325.831060 25.076 -1514.888930 -1524.609044 -1533.500219 -1410.453862 2919 gdb_2920 CN=C1COCO1 6.89864 1.971150 1.592590 1.3342 56.29 -0.2537 0.0239 0.2776 761.4658 0.113863 -361.717364 -361.710448 -361.709504 -361.748976 23.416 -1327.398653 -1335.501049 -1343.206232 -1235.727118 2920 gdb_2921 CCC1=CCCC1 5.53463 1.716230 1.469820 0.2141 73.74 -0.2239 0.0351 0.2590 906.8307 0.172856 -273.809498 -273.801990 -273.801046 -273.841287 27.740 -1806.484204 -1818.659761 -1829.329925 -1682.316488 2921 gdb_2922 CCC1=CCOC1 6.02730 1.736370 1.488510 1.8437 66.81 -0.2246 0.0237 0.2483 862.0048 0.148609 -309.726295 -309.718904 -309.717959 -309.758276 26.168 -1617.940340 -1628.411583 -1637.895126 -1507.008044 2922 gdb_2923 CCC1=NCCO1 6.08533 1.907480 1.611280 1.2854 61.80 -0.2393 0.0304 0.2697 807.4080 0.137971 -325.804686 -325.797492 -325.796548 -325.836614 24.989 -1518.527227 -1528.232909 -1537.124084 -1413.939047 2923 gdb_2924 COC1=NCCN1 6.71199 2.029170 1.616400 1.5234 58.36 -0.2140 0.0625 0.2764 766.7454 0.127355 -341.849127 -341.842318 -341.841373 -341.879953 24.183 -1397.810183 -1406.868275 -1415.165827 -1298.907862 2924 gdb_2925 C1CC=C(C1)CO 6.05065 1.751610 1.412250 1.4850 66.51 -0.2228 0.0378 0.2606 867.9257 0.149139 -309.729139 -309.721815 -309.720871 -309.760654 26.540 -1619.724976 -1630.238262 -1639.722433 -1508.500261 2925 gdb_2926 C1C=C(CO1)CO 6.61015 1.766660 1.431410 2.4493 59.65 -0.2252 0.0257 0.2509 822.0886 0.124847 -345.645388 -345.638165 -345.637221 -345.677115 24.986 -1430.837237 -1439.636168 -1447.934347 -1332.860491 2926 gdb_2927 C1COC(=N1)CO 6.64211 1.948190 1.550070 3.1656 54.45 -0.2556 0.0202 0.2758 765.9013 0.114461 -361.725962 -361.719085 -361.718141 -361.757360 23.601 -1332.793975 -1340.920845 -1348.626028 -1240.988154 2927 gdb_2928 CCC1CC=CC1 5.87579 1.745730 1.432980 0.1643 72.04 -0.2334 0.0315 0.2649 894.8320 0.172794 -273.804251 -273.796950 -273.796006 -273.835617 27.533 -1803.191665 -1815.497116 -1826.167279 -1678.758512 2928 gdb_2929 CCC1CN=CO1 6.13475 1.928330 1.610980 1.8394 60.53 -0.2456 0.0260 0.2716 790.8750 0.138058 -325.799293 -325.792384 -325.791440 -325.830620 24.699 -1515.143071 -1525.027593 -1533.918768 -1410.177758 2929 gdb_2930 COC1CC=CC1 5.59371 1.977770 1.660220 1.0679 65.60 -0.2371 0.0311 0.2682 794.7383 0.148784 -309.719592 -309.712523 -309.711579 -309.750941 25.876 -1613.734147 -1624.407448 -1633.891619 -1502.405266 2930 gdb_2931 COC1CN=CO1 6.34862 2.112790 1.769150 2.2690 54.06 -0.2581 0.0216 0.2798 714.5172 0.114340 -361.720960 -361.714413 -361.713469 -361.751719 22.950 -1329.655175 -1337.989123 -1345.694306 -1237.448376 2931 gdb_2932 OCC1CC=CC1 5.29760 1.931460 1.622790 1.2533 64.79 -0.2329 0.0324 0.2653 795.3720 0.149480 -309.725707 -309.718654 -309.717710 -309.756886 26.175 -1617.571365 -1628.254706 -1637.738877 -1506.135807 2932 gdb_2933 OCC1CN=CO1 6.21365 1.999880 1.659950 0.2522 53.21 -0.2532 0.0157 0.2690 730.0545 0.115004 -361.720799 -361.714321 -361.713377 -361.751625 23.111 -1329.554147 -1337.931392 -1345.636575 -1237.389390 2933 gdb_2934 CCC1CCC=C1 5.91402 1.719460 1.426610 0.1580 72.92 -0.2336 0.0293 0.2630 906.4304 0.172837 -273.804223 -273.796860 -273.795915 -273.835715 27.585 -1803.174094 -1815.440640 -1826.110176 -1678.820008 2934 gdb_2935 CCC1COC=N1 6.27444 1.864500 1.558970 1.4447 60.92 -0.2467 0.0231 0.2697 806.5905 0.138130 -325.796862 -325.789920 -325.788975 -325.828269 24.696 -1513.617596 -1523.481410 -1532.371958 -1408.702484 2935 gdb_2936 CCC1OCC=C1 5.92009 1.916630 1.577730 1.4309 66.13 -0.2295 0.0185 0.2480 819.6131 0.148569 -309.726463 -309.719311 -309.718367 -309.757828 26.074 -1618.045762 -1628.666979 -1638.151150 -1506.726920 2936 gdb_2937 COC1CCC=C1 6.25773 1.843400 1.521880 1.0223 66.37 -0.2424 0.0214 0.2639 834.7936 0.148990 -309.719198 -309.712068 -309.711124 -309.750626 25.897 -1613.486909 -1624.121931 -1633.606102 -1502.207600 2937 gdb_2938 COC1OCC=C1 6.09771 2.087350 1.726230 0.8742 59.00 -0.2526 0.0095 0.2621 744.1805 0.125089 -345.648365 -345.641555 -345.640611 -345.679359 24.232 -1432.705331 -1441.763423 -1450.061602 -1334.268622 2938 gdb_2939 OCC1CCC=C1 6.05407 1.773740 1.462340 1.3524 65.68 -0.2333 0.0308 0.2641 844.7789 0.149484 -309.725786 -309.718666 -309.717722 -309.757038 26.255 -1617.620938 -1628.262236 -1637.746407 -1506.231188 2939 gdb_2940 OCC1COC=N1 6.34099 1.952140 1.615250 2.0715 53.63 -0.2525 0.0103 0.2628 740.3680 0.115312 -361.720088 -361.713656 -361.712712 -361.750879 22.902 -1329.107988 -1337.514098 -1345.219281 -1236.921268 2940 gdb_2941 OCC1OCC=C1 5.93808 2.008670 1.640010 2.7074 58.53 -0.2359 0.0086 0.2445 753.5015 0.125771 -345.649146 -345.642480 -345.641536 -345.680008 24.325 -1433.195415 -1442.343869 -1450.642048 -1334.675875 2941 gdb_2942 CCC1CCCC1 5.40797 1.638690 1.360540 0.0445 73.97 -0.3018 0.0824 0.3842 965.2228 0.196559 -275.011437 -275.003477 -275.002533 -275.044853 29.179 -1932.860124 -1946.529153 -1958.385308 -1796.342404 2942 gdb_2943 CCC1CCCO1 5.70536 1.773670 1.470480 1.5051 67.58 -0.2373 0.0870 0.3243 889.0251 0.172677 -310.936083 -310.928490 -310.927546 -310.968383 27.560 -1749.241578 -1761.363170 -1772.033333 -1625.138496 2943 gdb_2944 CCC1CCOC1 5.77565 1.680250 1.399100 1.7513 67.00 -0.2377 0.0819 0.3196 911.0666 0.172656 -310.930659 -310.922937 -310.921993 -310.963411 27.530 -1745.837970 -1757.878612 -1768.548775 -1622.018521 2944 gdb_2945 CCC1COCO1 6.06879 1.805610 1.520000 1.3458 60.01 -0.2521 0.0880 0.3400 835.8032 0.149010 -346.857871 -346.850571 -346.849627 -346.889986 25.768 -1563.829612 -1574.357330 -1583.841501 -1452.725378 2945 gdb_2946 CCC1OCCO1 6.08303 1.860380 1.533110 1.0130 60.60 -0.2520 0.0914 0.3434 834.2867 0.148817 -346.861837 -346.854440 -346.853496 -346.894088 25.885 -1566.318312 -1576.785162 -1586.269333 -1455.299420 2946 gdb_2947 COC1CCCC1 4.92537 1.929980 1.657750 0.9944 67.35 -0.2442 0.0835 0.3277 835.5516 0.172772 -310.927319 -310.919791 -310.918846 -310.959816 27.409 -1743.742089 -1755.904469 -1766.574004 -1619.762626 2947 gdb_2948 COC1CCCO1 5.46075 2.031510 1.712570 0.6223 60.26 -0.2588 0.0883 0.3471 781.8544 0.149473 -346.860243 -346.853079 -346.852134 -346.891881 25.596 -1565.318063 -1575.931123 -1585.414666 -1453.914508 2948 gdb_2949 COC1CCOC1 5.19802 1.980600 1.711090 1.7571 60.49 -0.2428 0.0833 0.3261 785.7438 0.148863 -346.845480 -346.838181 -346.837237 -346.877461 25.756 -1556.054148 -1566.582494 -1576.066665 -1444.865828 2949 gdb_2950 C1CCC(C1)CO 5.54646 1.686510 1.391160 1.2649 66.99 -0.2615 0.0796 0.3410 902.7970 0.173243 -310.932540 -310.924915 -310.923970 -310.965141 27.846 -1747.018314 -1759.119825 -1769.789361 -1623.104112 2950 gdb_2951 OCC1CCCO1 5.60694 1.883020 1.555820 2.7781 59.91 -0.2453 0.0789 0.3242 811.1367 0.150016 -346.859078 -346.852049 -346.851105 -346.890737 25.722 -1564.587015 -1575.284788 -1584.768959 -1453.196637 2951 gdb_2952 OCC1CCOC1 5.32060 1.867900 1.595100 1.7937 59.79 -0.2474 0.0760 0.3234 805.2617 0.149763 -346.852204 -346.844984 -346.844039 -346.883995 25.963 -1560.273518 -1570.851437 -1580.334981 -1448.965972 2952 gdb_2953 OCC1COCO1 6.05336 1.892310 1.584100 1.2012 52.62 -0.2570 0.0800 0.3371 766.6366 0.126193 -382.779570 -382.772776 -382.771832 -382.810949 24.034 -1378.361797 -1387.429302 -1395.727481 -1279.910655 2953 gdb_2954 C1COC(O1)CO 4.61639 2.279390 2.137110 1.9197 52.89 -0.2475 0.0774 0.3248 678.5549 0.126070 -382.782995 -382.776289 -382.775345 -382.813994 24.045 -1380.511015 -1389.633741 -1397.931920 -1281.821419 2954 gdb_2955 N=C(C#N)N1CC1 4.89733 2.258580 1.623410 5.2724 57.93 -0.2712 -0.0542 0.2170 720.2612 0.090591 -319.533364 -319.526791 -319.525847 -319.564171 22.907 -1188.080360 -1194.620886 -1201.140077 -1109.170476 2955 gdb_2956 C#CC(=O)C1CC1 6.36188 1.732390 1.522960 2.7833 62.62 -0.2632 -0.0572 0.2060 798.8311 0.100277 -307.285557 -307.278537 -307.277592 -307.317003 25.002 -1342.058518 -1349.208356 -1356.319915 -1257.532429 2956 gdb_2957 O=C(C#C)C1CN1 6.48258 1.779520 1.543390 2.6113 59.43 -0.2632 -0.0700 0.1933 768.9982 0.089284 -323.324700 -323.317917 -323.316972 -323.355724 23.843 -1218.016932 -1224.426309 -1230.944872 -1139.603407 2957 gdb_2958 O=C(C#C)C1CO1 3.95371 2.515930 1.711780 2.5384 53.87 -0.2701 -0.0702 0.1999 694.4152 0.076125 -343.199390 -343.192640 -343.191695 -343.230417 23.321 -1151.654718 -1157.196249 -1163.121817 -1079.980640 2958 gdb_2959 C#CC(=O)N1CC1 5.08691 2.192300 1.605440 3.3752 58.90 -0.2600 -0.0436 0.2164 732.3158 0.088877 -323.330261 -323.323430 -323.322486 -323.361262 23.909 -1221.506509 -1227.885766 -1234.404957 -1143.078552 2959 gdb_2960 C1CC1C(=O)C#N 6.37932 1.736420 1.526590 4.1845 57.26 -0.2944 -0.0856 0.2088 778.0779 0.089699 -323.386306 -323.379583 -323.378639 -323.417599 23.190 -1256.675251 -1263.122279 -1269.641470 -1178.430527 2960 gdb_2961 O=C(C#N)C1CN1 6.48956 1.784380 1.547300 2.7619 54.28 -0.2846 -0.0991 0.1856 748.6499 0.078602 -339.423497 -339.416996 -339.416052 -339.454399 22.089 -1131.408767 -1137.105921 -1143.032116 -1059.296060 2961 gdb_2962 O=C(C#N)C1CO1 4.00784 2.562430 1.743210 3.6984 49.02 -0.3012 -0.1001 0.2011 669.2971 0.065438 -359.298380 -359.291910 -359.290965 -359.329244 21.600 -1065.167662 -1069.995716 -1075.328288 -999.768674 2962 gdb_2963 C1CN1C(=O)C#N 5.07601 2.211780 1.611300 4.6527 53.87 -0.2885 -0.0696 0.2189 712.4545 0.078321 -339.431197 -339.424648 -339.423704 -339.462075 22.117 -1136.240586 -1141.907620 -1147.833815 -1064.112819 2963 gdb_2964 N=C(C=O)N1CC1 4.13920 2.598970 1.675230 2.9603 57.39 -0.2549 -0.0675 0.1874 711.3365 0.101465 -340.611683 -340.604921 -340.603977 -340.642625 23.609 -1249.154556 -1256.465036 -1263.577223 -1163.695988 2964 gdb_2965 C1CC1C(=O)C=O 7.34234 1.587710 1.452470 4.3374 56.36 -0.2475 -0.0936 0.1539 820.7111 0.100024 -344.454591 -344.447535 -344.446591 -344.486551 24.053 -1311.453022 -1318.579642 -1325.691829 -1226.993448 2965 gdb_2966 O=CC(=O)C1CN1 5.21882 1.963020 1.582890 1.1751 53.01 -0.2605 -0.1046 0.1560 745.4726 0.089362 -360.499843 -360.493115 -360.492171 -360.531087 22.838 -1191.244888 -1197.688150 -1204.207341 -1112.713392 2966 gdb_2967 O=CC(=O)C1CO1 3.77145 2.722060 1.777100 1.3167 48.39 -0.2586 -0.1017 0.1570 669.6678 0.076098 -380.372123 -380.365414 -380.364469 -380.403315 22.428 -1123.370377 -1128.937009 -1134.862577 -1051.543814 2967 gdb_2968 C1CN1C(=O)C=O 4.18717 2.578220 1.666930 2.2315 53.02 -0.2532 -0.0823 0.1709 701.1049 0.088937 -360.507160 -360.500360 -360.499416 -360.538352 22.945 -1195.836371 -1202.234453 -1208.753644 -1117.272244 2968 gdb_2969 CC(C#C)C1CC1 4.23496 1.930490 1.422760 0.6542 69.83 -0.2568 0.0558 0.3126 875.8543 0.146825 -272.539307 -272.531433 -272.530489 -272.571161 29.226 -1637.279540 -1647.448323 -1656.932494 -1526.523574 2969 gdb_2970 CC(C#C)C1CO1 3.57872 2.450710 1.702490 1.7064 62.09 -0.2582 0.0503 0.3085 761.8139 0.123033 -308.460407 -308.452859 -308.451915 -308.491957 27.293 -1451.435847 -1460.031465 -1468.329644 -1353.604056 2970 gdb_2971 CC(C#C)N1CC1 4.34029 2.092970 1.508070 1.2580 66.96 -0.2381 0.0464 0.2845 823.2257 0.134931 -288.572051 -288.564392 -288.563448 -288.603615 28.178 -1509.222523 -1518.637041 -1527.528216 -1404.661954 2971 gdb_2972 CC(C#N)C1CC1 4.25866 1.950670 1.435910 4.0273 64.70 -0.3001 0.0365 0.3366 850.9470 0.136666 -288.648476 -288.640970 -288.640026 -288.680157 27.095 -1557.179899 -1566.690425 -1575.581600 -1452.692748 2972 gdb_2973 CC(C#N)C1CN1 3.54863 2.470360 1.722760 3.1562 60.52 -0.2571 0.0244 0.2815 752.6303 0.125626 -304.687547 -304.680263 -304.679319 -304.718937 25.970 -1433.093132 -1441.853785 -1450.151964 -1334.800749 2973 gdb_2974 CC(C#N)C1CO1 3.62431 2.497770 1.732410 4.0639 57.11 -0.2826 0.0301 0.3127 735.4776 0.112773 -324.568345 -324.561138 -324.560194 -324.599765 25.223 -1370.563742 -1378.484161 -1386.189344 -1279.027749 2974 gdb_2975 CC(C#N)N1CC1 4.37856 2.111110 1.521600 4.2945 61.87 -0.2583 0.0265 0.2848 799.3726 0.124670 -304.679740 -304.672433 -304.671489 -304.711129 26.125 -1428.194169 -1436.940389 -1445.238568 -1329.901159 2975 gdb_2976 NC(C#N)C1CC1 4.36561 1.961720 1.449580 4.6186 61.24 -0.2606 0.0246 0.2852 826.9051 0.125753 -304.688358 -304.680956 -304.680012 -304.719921 26.658 -1433.602041 -1442.288648 -1450.586827 -1335.418218 2976 gdb_2977 NC(C#N)C1CN1 4.39172 2.004310 1.470180 4.5906 57.81 -0.2568 0.0152 0.2720 800.8410 0.114492 -320.725883 -320.718633 -320.717689 -320.757390 25.685 -1308.545145 -1316.437953 -1324.143136 -1216.703555 2977 gdb_2978 NC(C#N)C1CO1 3.70664 2.519290 1.756430 2.9294 53.65 -0.2749 0.0215 0.2964 710.2236 0.102132 -340.610842 -340.603824 -340.602879 -340.642061 24.642 -1248.626821 -1255.776658 -1262.888218 -1163.342073 2978 gdb_2979 OC(C#C)C1CC1 5.11871 1.836250 1.580620 1.2650 62.52 -0.2658 0.0299 0.2957 804.3070 0.123487 -308.461040 -308.453483 -308.452539 -308.492593 27.810 -1451.833060 -1460.423031 -1468.721210 -1354.003152 2979 gdb_2980 OC(C#C)C1CN1 5.22091 1.872030 1.606300 2.3395 58.88 -0.2457 0.0185 0.2643 774.9456 0.112535 -324.502042 -324.494694 -324.493750 -324.533370 26.678 -1328.958013 -1336.789953 -1344.495136 -1237.364289 2980 gdb_2981 OC(C#C)C1CO1 4.60662 1.979120 1.472010 1.4934 55.76 -0.2633 0.0211 0.2845 791.7484 0.099181 -344.380468 -344.372977 -344.372033 -344.412267 26.277 -1264.940172 -1271.793826 -1278.906013 -1180.379570 2981 gdb_2982 OC(C#N)C1CC1 4.52558 1.940250 1.455230 3.5804 57.86 -0.2964 0.0131 0.3095 811.2429 0.112983 -324.567513 -324.560217 -324.559273 -324.599130 25.907 -1370.041655 -1377.906225 -1385.611408 -1278.629281 2982 gdb_2983 OC(C#N)C1CN1 5.24727 1.882780 1.614220 1.8571 54.04 -0.2647 -0.0043 0.2604 753.2528 0.102159 -340.606711 -340.599744 -340.598800 -340.637823 24.640 -1246.034581 -1253.216422 -1260.328609 -1160.682690 2983 gdb_2984 OC(C#N)C1CO1 4.63289 1.998930 1.486130 3.9166 50.79 -0.2884 -0.0014 0.2870 767.9309 0.088897 -360.485033 -360.477952 -360.477008 -360.516589 24.206 -1181.951480 -1188.173231 -1194.692422 -1103.615766 2984 gdb_2985 CC(C=O)C1CC1 3.92383 1.936720 1.424780 2.7391 64.92 -0.2424 -0.0173 0.2251 873.4012 0.146661 -309.717869 -309.709909 -309.708964 -309.750647 28.110 -1612.652949 -1622.767139 -1632.250683 -1502.220778 2985 gdb_2986 CC(C=O)C1CN1 3.22634 2.579850 1.687340 2.0062 60.41 -0.2485 -0.0408 0.2077 772.6944 0.135504 -325.753767 -325.746008 -325.745063 -325.786256 27.077 -1486.575096 -1495.926235 -1504.816783 -1382.338949 2986 gdb_2987 CC(C=O)C1CO1 3.27176 2.633680 1.713800 2.5321 56.88 -0.2542 -0.0281 0.2261 752.0313 0.122855 -345.638117 -345.630505 -345.629561 -345.670338 26.269 -1426.274619 -1434.829449 -1443.127628 -1328.607863 2987 gdb_2988 CC(C=O)N1CC1 4.56297 1.907630 1.467180 2.5740 61.76 -0.2482 -0.0238 0.2244 837.1625 0.134829 -325.752244 -325.744499 -325.743555 -325.784676 27.104 -1485.619400 -1494.979324 -1503.870499 -1381.347484 2988 gdb_2989 CN(C=O)C1CC1 5.21453 1.866280 1.482460 3.8044 62.16 -0.2393 0.0279 0.2672 829.0850 0.136585 -325.784331 -325.776816 -325.775871 -325.816093 26.632 -1505.754281 -1515.258532 -1524.149080 -1401.061935 2989 gdb_2990 OC(C=O)C1CC1 5.41012 1.829300 1.671560 2.1647 57.64 -0.2653 -0.0364 0.2290 775.3701 0.123958 -345.646841 -345.639691 -345.638747 -345.678239 25.927 -1431.749007 -1440.593747 -1448.891926 -1333.565812 2990 gdb_2991 OC(C=O)C1CN1 5.42454 1.883140 1.716810 1.5719 54.37 -0.2491 -0.0448 0.2043 742.0814 0.113094 -361.687451 -361.680528 -361.679584 -361.718618 24.760 -1308.627976 -1316.725980 -1324.431163 -1216.677200 2991 gdb_2992 OC(C=O)C1CO1 5.72788 1.785210 1.450720 1.3857 50.82 -0.2762 -0.0452 0.2310 792.2880 0.099858 -381.566310 -381.559328 -381.558384 -381.597754 24.319 -1244.881847 -1252.054275 -1259.166462 -1159.842455 2992 gdb_2993 CCC(=O)C1CC1 6.90313 1.499240 1.385460 2.5550 65.49 -0.2414 -0.0067 0.2347 928.7812 0.147281 -309.736028 -309.728155 -309.727211 -309.768579 27.899 -1624.047885 -1634.216669 -1643.700840 -1513.473269 2993 gdb_2994 CCC(=O)C1CN1 7.03182 1.529110 1.403420 2.4043 61.98 -0.2556 -0.0214 0.2342 897.8985 0.136271 -325.775843 -325.768181 -325.767237 -325.808102 26.782 -1500.427985 -1509.839992 -1518.731167 -1396.047510 2994 gdb_2995 CCC(=O)C1CO1 5.13818 1.777350 1.473820 1.9443 57.64 -0.2495 -0.0250 0.2245 842.7333 0.123043 -345.650717 -345.643090 -345.642146 -345.683100 26.323 -1434.181232 -1442.726650 -1451.024829 -1336.616133 2995 gdb_2996 CCC(=O)N1CC1 6.11008 1.722170 1.431570 2.9458 62.19 -0.2451 0.0086 0.2537 869.4085 0.135759 -325.781464 -325.773682 -325.772737 -325.814425 26.875 -1503.955213 -1513.291919 -1522.182467 -1400.015250 2996 gdb_2997 CNC(=O)C1CC1 7.10769 1.566510 1.439900 3.3812 63.13 -0.2445 0.0356 0.2801 884.3761 0.136938 -325.801512 -325.793735 -325.792791 -325.833888 27.203 -1516.535513 -1525.875357 -1534.766532 -1412.228457 2997 gdb_2998 CNC(=O)C1CN1 7.32948 1.593050 1.454800 3.5551 59.57 -0.2504 0.0203 0.2706 855.4898 0.126015 -341.842120 -341.834558 -341.833614 -341.874262 26.044 -1393.413227 -1401.998806 -1410.296985 -1295.336708 2998 gdb_2999 CNC(=O)C1CO1 5.08249 1.927290 1.549600 2.5116 54.86 -0.2484 0.0172 0.2656 794.2341 0.113102 -361.720206 -361.712809 -361.711865 -361.752122 25.275 -1329.182034 -1336.982598 -1344.687781 -1237.701262 2999 gdb_3000 CNC(=O)N1CC1 6.52104 1.778250 1.516610 2.8746 59.13 -0.2410 0.0411 0.2821 822.9582 0.125167 -341.842686 -341.834953 -341.834009 -341.875755 26.171 -1393.768398 -1402.246672 -1410.544851 -1296.273579 3000 gdb_3001 COC(=O)C1CC1 7.24809 1.623100 1.493310 1.5577 58.70 -0.2686 0.0161 0.2847 847.2337 0.124709 -345.678871 -345.671470 -345.670526 -345.710730 25.703 -1451.848121 -1460.535355 -1468.833534 -1353.954206 3001 gdb_3002 COC(=O)C1CN1 7.47141 1.651230 1.508650 2.0534 55.23 -0.2585 0.0008 0.2592 818.9209 0.113667 -361.717868 -361.710648 -361.709704 -361.749539 24.625 -1327.714918 -1335.626551 -1343.331734 -1236.080406 3002 gdb_3003 COC(=O)C1CO1 5.42771 1.953470 1.604500 1.8404 51.08 -0.2707 -0.0074 0.2633 763.9888 0.100435 -381.591448 -381.584224 -381.583280 -381.623340 24.090 -1260.656168 -1267.676739 -1274.788926 -1175.897900 3003 gdb_3004 COC(=O)N1CC1 6.30379 1.916040 1.561630 2.2184 55.30 -0.2574 0.0324 0.2898 784.5381 0.112985 -361.717972 -361.710635 -361.709691 -361.749881 24.717 -1327.780179 -1335.618394 -1343.323577 -1236.295014 3004 gdb_3005 C1CC1C(=O)CO 7.09610 1.512160 1.392590 3.8854 58.71 -0.2429 -0.0077 0.2352 878.3874 0.123673 -345.649552 -345.641960 -345.641016 -345.681662 26.611 -1433.450184 -1442.017565 -1450.315744 -1335.713775 3005 gdb_3006 OCC(=O)C1CN1 7.37301 1.554230 1.424100 1.9444 55.35 -0.2666 -0.0386 0.2280 838.9780 0.113153 -361.698233 -361.691131 -361.690186 -361.729684 24.989 -1315.393778 -1323.379458 -1331.084013 -1223.621215 3006 gdb_3007 OCC(=O)C1CO1 5.43562 1.811820 1.506820 2.7472 50.95 -0.2697 -0.0424 0.2272 783.9437 0.099946 -381.573048 -381.566008 -381.565063 -381.604460 24.510 -1249.110003 -1256.246035 -1263.357595 -1164.050530 3007 gdb_3008 C1CN1C(=O)CO 6.35605 1.753810 1.452970 3.8156 55.32 -0.2609 -0.0061 0.2548 812.7204 0.112743 -361.704371 -361.697154 -361.696210 -361.736093 25.069 -1319.245429 -1327.158945 -1334.864128 -1227.642920 3008 gdb_3009 CC(CO)C1CC1 4.79857 1.587630 1.303390 1.3695 67.46 -0.2621 0.0794 0.3416 958.9579 0.170683 -310.904304 -310.895919 -310.894975 -310.936850 30.547 -1729.299970 -1740.924574 -1751.594737 -1605.351255 3009 gdb_3010 CC(CO)C1CO1 4.88846 1.631760 1.331210 1.1263 60.39 -0.2646 0.0743 0.3389 911.0631 0.146822 -346.826923 -346.818773 -346.817829 -346.859406 28.783 -1544.409463 -1554.403799 -1563.887970 -1433.536153 3010 gdb_3011 CC(CO)N1CC1 4.06843 2.015350 1.605320 2.5670 64.44 -0.2445 0.0836 0.3281 831.1898 0.159682 -326.943546 -326.935750 -326.934806 -326.975273 28.824 -1605.320507 -1616.425533 -1626.502700 -1487.235236 3011 gdb_3012 CCC(C)C1CC1 4.57690 1.571020 1.285980 0.0772 74.56 -0.2710 0.0918 0.3627 1015.7505 0.194089 -274.982348 -274.973751 -274.972807 -275.015131 31.808 -1914.606515 -1927.875820 -1939.731975 -1777.691581 3012 gdb_3013 CCC(C)C1CO1 5.45955 1.550480 1.376470 1.6625 67.32 -0.2612 0.0863 0.3475 947.1250 0.170474 -310.903412 -310.895116 -310.894172 -310.936101 29.897 -1728.740232 -1740.420684 -1751.090847 -1604.881250 3013 gdb_3014 CCC(C)N1CC1 3.33079 2.297960 1.474770 0.9629 71.47 -0.2292 0.0895 0.3188 892.5628 0.182447 -291.017820 -291.009529 -291.008585 -291.050030 30.720 -1788.261343 -1800.833486 -1812.096645 -1657.364221 3014 gdb_3015 CCC(O)C1CC1 5.05888 1.559710 1.306060 1.5094 67.62 -0.2587 0.0769 0.3356 974.2407 0.170534 -310.908741 -310.900329 -310.899385 -310.941423 30.648 -1732.084227 -1743.691889 -1754.362052 -1608.220853 3015 gdb_3016 CCC(O)C1CN1 5.31568 1.552870 1.315140 1.6872 64.08 -0.2454 0.0716 0.3170 950.0530 0.159414 -326.948771 -326.940517 -326.939573 -326.981511 29.594 -1608.599241 -1619.416869 -1629.494036 -1491.149637 3016 gdb_3017 CCC(O)C1CO1 6.21159 1.570850 1.437910 1.5106 60.38 -0.2641 0.0845 0.3486 892.1645 0.147358 -346.834331 -346.826560 -346.825616 -346.866232 28.204 -1549.058050 -1559.290212 -1568.774383 -1437.819529 3017 gdb_3018 COC(C)C1CC1 4.02520 1.977730 1.553270 1.1516 67.92 -0.2484 0.0851 0.3334 874.8811 0.170331 -310.898648 -310.890301 -310.889357 -310.931350 30.062 -1725.750779 -1737.399229 -1748.069392 -1601.899955 3018 gdb_3019 COC(C)C1CN1 4.08934 2.014640 1.572980 2.5209 64.15 -0.2359 0.0788 0.3146 847.0100 0.159514 -326.940196 -326.932053 -326.931108 -326.972630 28.947 -1603.218352 -1614.105633 -1624.182172 -1485.576729 3019 gdb_3020 COC(C)C1CO1 4.99069 1.704180 1.384760 1.5588 60.83 -0.2546 0.0868 0.3415 898.1034 0.146169 -346.819476 -346.811271 -346.810327 -346.852361 28.463 -1539.736404 -1549.696226 -1559.180397 -1429.115352 3020 gdb_3021 OCC(O)C1CC1 5.42747 1.566680 1.316540 2.5836 60.39 -0.2534 0.0657 0.3191 918.6232 0.147887 -346.832402 -346.824584 -346.823640 -346.864458 28.675 -1547.847585 -1558.050254 -1567.534425 -1436.706328 3021 gdb_3022 OCC(O)C1CN1 6.31421 1.598200 1.463490 2.5245 56.70 -0.2379 0.0574 0.2953 848.1959 0.137029 -362.873906 -362.866319 -362.865375 -362.905573 27.529 -1425.287547 -1434.745990 -1443.637165 -1320.279564 3022 gdb_3023 OCC(O)C1CO1 6.46314 1.602130 1.468330 2.3369 53.00 -0.2578 0.0721 0.3299 830.6439 0.124578 -382.757134 -382.749909 -382.748965 -382.788458 26.288 -1364.283005 -1373.080053 -1381.378232 -1265.797350 3023 gdb_3024 C#CC#CC1CC1 14.26387 1.041490 1.032190 1.5218 78.14 -0.2295 -0.0116 0.2179 1102.2877 0.100641 -270.117027 -270.109946 -270.109002 -270.148100 25.782 -1372.980279 -1380.092466 -1387.204653 -1288.476152 3024 gdb_3025 C#CC#CC1CN1 15.14071 1.046190 1.040020 1.1151 74.59 -0.2350 -0.0246 0.2103 1073.5113 0.089455 -286.154755 -286.147821 -286.146877 -286.185722 24.778 -1248.050768 -1254.366018 -1260.885209 -1169.857499 3025 gdb_3026 C#CC#CC1CO1 16.63095 1.035930 1.029130 1.6841 69.92 -0.2483 -0.0324 0.2159 1065.9116 0.076513 -306.032266 -306.025433 -306.024488 -306.063177 24.009 -1183.458756 -1188.948832 -1194.874400 -1111.967911 3026 gdb_3027 C1CC1C#CC#N 14.21654 1.044430 1.035500 5.7116 70.75 -0.2671 -0.0389 0.2282 1072.5538 0.090565 -286.218259 -286.211585 -286.210641 -286.249199 23.410 -1287.900099 -1294.378502 -1300.897693 -1209.689887 3027 gdb_3028 N#CC#CC1CN1 15.08067 1.048880 1.043160 4.0364 67.31 -0.2666 -0.0524 0.2142 1044.3824 0.079328 -302.254301 -302.247775 -302.246831 -302.285122 22.429 -1161.912607 -1167.594701 -1173.520896 -1090.005096 3028 gdb_3029 N#CC#CC1CO1 16.52703 1.039010 1.032560 4.5482 62.46 -0.2879 -0.0606 0.2274 1036.4911 0.066378 -322.130736 -322.124301 -322.123357 -322.161500 21.695 -1096.645396 -1101.496041 -1106.829240 -1031.439681 3029 gdb_3030 C#CCCC1CC1 10.01610 1.081770 1.049890 0.8334 70.36 -0.2560 0.0595 0.3155 1120.0654 0.147281 -272.539126 -272.531320 -272.530376 -272.571350 28.521 -1637.165961 -1647.377415 -1656.861586 -1526.642173 3030 gdb_3031 C#CCCC1CO1 10.98443 1.107480 1.076520 1.7247 63.27 -0.2609 0.0557 0.3165 1061.6720 0.123299 -308.461475 -308.453901 -308.452956 -308.493650 26.760 -1452.106027 -1460.685330 -1468.982881 -1354.666429 3031 gdb_3032 C#CCCN1CC1 10.51650 1.140270 1.104330 1.2041 67.34 -0.2382 0.0571 0.2953 1058.3143 0.135577 -288.572843 -288.565246 -288.564302 -288.604811 27.406 -1509.719511 -1519.172934 -1528.064109 -1405.412455 3032 gdb_3033 C#CCOC1CC1 5.36104 1.788850 1.438250 0.9912 62.25 -0.2497 0.0331 0.2828 840.6233 0.123115 -308.449457 -308.442010 -308.441066 -308.481426 26.902 -1444.564624 -1453.223620 -1461.521799 -1346.995759 3033 gdb_3034 C1CC1CCC#N 10.10145 1.085550 1.053660 4.2133 65.34 -0.2929 0.0386 0.3316 1090.2489 0.137117 -288.648179 -288.640754 -288.639809 -288.680231 26.378 -1556.993529 -1566.554883 -1575.445431 -1452.739183 3034 gdb_3035 N#CCCC1CN1 10.59289 1.095400 1.065730 2.9672 61.77 -0.2587 0.0331 0.2918 1059.6836 0.125976 -304.687053 -304.679807 -304.678863 -304.718938 25.360 -1432.783142 -1441.567641 -1449.865820 -1334.801377 3035 gdb_3036 N#CCCC1CO1 11.03931 1.115600 1.084090 4.0480 58.28 -0.2835 0.0344 0.3179 1029.4733 0.113107 -324.569867 -324.562673 -324.561729 -324.601867 24.628 -1371.518811 -1379.447387 -1387.152570 -1280.346773 3036 gdb_3037 C1CN1CCC#N 10.68760 1.140920 1.105430 4.0252 62.41 -0.2529 0.0357 0.2886 1031.5211 0.125349 -304.681399 -304.674166 -304.673222 -304.713225 25.306 -1429.235206 -1438.027862 -1446.326041 -1331.216418 3037 gdb_3038 C1CC1NCC#N 10.31662 1.156920 1.119660 4.2414 62.18 -0.2382 0.0240 0.2622 1026.7322 0.125443 -304.679494 -304.672165 -304.671221 -304.711474 25.874 -1428.039802 -1436.772217 -1445.070396 -1330.117650 3038 gdb_3039 C1CC1OCC#N 5.39682 1.829380 1.469490 3.1261 57.57 -0.2705 0.0117 0.2822 808.4726 0.112811 -324.556404 -324.549316 -324.548372 -324.588160 24.866 -1363.070657 -1371.065749 -1378.770932 -1271.745507 3039 gdb_3040 C1CC1C#CC=O 13.13254 1.003100 1.000800 4.5074 68.89 -0.2592 -0.0553 0.2039 1125.1661 0.100680 -307.283919 -307.276675 -307.275730 -307.316063 24.452 -1341.030659 -1348.039934 -1355.151494 -1256.942570 3040 gdb_3041 O=CC#CC1CN1 13.85763 1.009020 1.005190 3.2824 65.65 -0.2613 -0.0670 0.1943 1096.4309 0.089463 -323.320690 -323.313593 -323.312649 -323.352735 23.457 -1215.500621 -1221.712960 -1228.232151 -1137.727783 3041 gdb_3042 O=CC#CC1CO1 14.66540 1.003950 0.995310 2.8374 60.29 -0.2735 -0.0725 0.2010 1086.4849 0.076472 -343.197784 -343.190762 -343.189818 -343.229868 22.741 -1150.646938 -1156.017788 -1161.943983 -1079.636137 3042 gdb_3043 N=COCC1CN1 11.56642 1.135910 1.080020 4.3285 60.99 -0.2550 0.0206 0.2756 1056.1942 0.125215 -341.794931 -341.787459 -341.786515 -341.828061 25.286 -1363.801705 -1372.443759 -1380.741938 -1266.345165 3043 gdb_3044 N=COCC1CO1 6.96165 1.500770 1.314640 3.9173 56.06 -0.2595 0.0234 0.2829 884.4108 0.112774 -361.677841 -361.670668 -361.669724 -361.709863 24.483 -1302.597615 -1310.538741 -1318.243924 -1211.183359 3044 gdb_3045 C1CC1CCC=O 10.27432 1.018270 0.992980 2.8081 65.69 -0.2475 -0.0190 0.2284 1157.9233 0.147134 -309.716570 -309.708733 -309.707789 -309.749615 27.302 -1611.837815 -1622.029189 -1631.513360 -1501.573189 3045 gdb_3046 O=CCCC1CO1 11.16640 1.044160 1.020890 2.7579 58.69 -0.2522 -0.0231 0.2291 1095.2583 0.123220 -345.638912 -345.631336 -345.630392 -345.671797 25.526 -1426.773488 -1435.350909 -1443.649088 -1329.523399 3046 gdb_3047 C1CN1CCC=O 9.66576 1.094270 1.059200 2.5077 62.68 -0.2437 -0.0229 0.2208 1084.5762 0.135361 -325.749687 -325.742048 -325.741104 -325.782527 26.240 -1484.014859 -1493.441300 -1502.332475 -1379.998968 3047 gdb_3048 C1CC1OCC=O 10.83209 1.122100 1.084980 2.7776 58.49 -0.2564 -0.0281 0.2283 1053.7350 0.122454 -345.630398 -345.622739 -345.621795 -345.663361 26.008 -1421.430877 -1429.956214 -1438.254393 -1324.229733 3048 gdb_3049 C1CC1CNC=O 8.77999 1.216040 1.132270 3.7887 62.81 -0.2472 0.0338 0.2810 1026.5195 0.137255 -325.789564 -325.782058 -325.781114 -325.822285 26.350 -1509.038036 -1518.547935 -1527.439110 -1404.947470 3049 gdb_3050 O=CNCC1CN1 9.33958 1.218960 1.136680 2.6756 59.32 -0.2510 0.0266 0.2776 1000.9620 0.126098 -341.828533 -341.821205 -341.820261 -341.861001 25.336 -1384.887263 -1393.619678 -1401.917857 -1287.015311 3050 gdb_3051 O=CNCC1CO1 9.34623 1.257170 1.180200 2.4315 55.70 -0.2553 0.0268 0.2822 960.0700 0.113300 -361.711854 -361.704617 -361.703673 -361.744375 24.551 -1323.941079 -1331.842044 -1339.547227 -1232.839949 3051 gdb_3052 C1CC1COC=O 7.31420 1.341980 1.220710 4.1730 58.50 -0.2751 0.0098 0.2850 953.5294 0.124445 -345.660642 -345.653359 -345.652414 -345.692918 25.215 -1440.409259 -1449.170540 -1457.468091 -1342.777016 3052 gdb_3053 O=COCC1CN1 10.35111 1.173630 1.127390 4.4900 56.09 -0.2613 0.0041 0.2654 1003.5229 0.113143 -361.698635 -361.691457 -361.690513 -361.731108 24.221 -1315.646037 -1323.584026 -1331.289209 -1224.514788 3053 gdb_3054 O=COCC1CO1 7.18579 1.475730 1.308190 5.0130 51.44 -0.2756 0.0055 0.2810 869.5690 0.100407 -381.580932 -381.573880 -381.572936 -381.613012 23.526 -1254.057284 -1261.185786 -1268.297973 -1169.416987 3054 gdb_3055 CC#CCC1CC1 8.66109 1.076180 1.006800 0.1749 72.82 -0.2400 0.0622 0.3022 1186.7460 0.147200 -272.549011 -272.540693 -272.539748 -272.583123 28.652 -1643.368887 -1653.259057 -1662.742600 -1534.029837 3055 gdb_3056 CC#CCC1CN1 8.85063 1.099530 1.026210 1.5139 69.35 -0.2416 0.0530 0.2947 1148.8185 0.136067 -288.588657 -288.580524 -288.579580 -288.622553 27.618 -1519.642938 -1528.760016 -1537.651191 -1416.545719 3056 gdb_3057 CC#CCC1CO1 9.35639 1.091740 1.023140 1.6154 65.95 -0.2447 0.0560 0.3007 1137.7367 0.123188 -308.470648 -308.462581 -308.461637 -308.504711 26.910 -1457.862167 -1466.132108 -1474.430287 -1361.607306 3057 gdb_3058 CC#CCN1CC1 5.86710 1.425810 1.280250 1.7018 68.66 -0.2328 0.0459 0.2787 972.9590 0.135635 -288.581144 -288.573069 -288.572125 -288.615229 27.539 -1514.928463 -1524.081937 -1532.973112 -1411.949843 3058 gdb_3059 CN=COC1CC1 10.54475 1.165430 1.109730 2.8404 65.74 -0.2461 0.0253 0.2714 1080.8004 0.135256 -325.752207 -325.744458 -325.743513 -325.784700 27.016 -1485.596182 -1494.953596 -1503.844144 -1381.362545 3059 gdb_3060 CCC#CC1CC1 8.32910 1.044380 0.995030 0.1881 74.89 -0.2264 0.0559 0.2823 1217.8093 0.147771 -272.550580 -272.542466 -272.541522 -272.584403 28.446 -1644.353449 -1654.371630 -1663.855801 -1534.833048 3060 gdb_3061 CCC#CC1CN1 10.21097 1.001000 0.973550 1.9313 71.59 -0.2284 0.0381 0.2665 1218.5007 0.136611 -288.589622 -288.581620 -288.580676 -288.624359 27.430 -1520.248484 -1529.447766 -1538.338941 -1417.679000 3061 gdb_3062 CCC#CC1CO1 11.12109 0.981670 0.964110 2.0980 67.62 -0.2459 0.0276 0.2735 1214.2296 0.123638 -308.468418 -308.460507 -308.459562 -308.503255 26.693 -1456.462822 -1464.830654 -1473.128206 -1360.693653 3062 gdb_3063 C1CC1C#CCO 9.34082 1.021590 0.979110 1.2051 68.15 -0.2372 0.0336 0.2708 1179.1573 0.124055 -308.465594 -308.457674 -308.456729 -308.498872 27.208 -1454.690736 -1463.052921 -1471.350473 -1357.943281 3063 gdb_3064 OCC#CC1CN1 9.13737 1.038540 0.995290 1.0870 64.08 -0.2401 0.0181 0.2581 1138.0402 0.113277 -324.507184 -324.499522 -324.498578 -324.540168 26.052 -1332.184664 -1339.819566 -1347.524749 -1241.630095 3064 gdb_3065 OCC#CC1CO1 11.23627 0.991850 0.961820 1.4234 60.21 -0.2586 0.0101 0.2687 1153.0705 0.100258 -344.385642 -344.378053 -344.377109 -344.418720 25.335 -1268.186904 -1274.979061 -1282.091248 -1184.428885 3065 gdb_3066 COC=NC1CC1 12.55772 1.051510 1.044820 2.7958 68.37 -0.2280 0.0232 0.2512 1146.2956 0.135415 -325.753541 -325.745664 -325.744719 -325.786356 27.069 -1486.433279 -1495.710372 -1504.600920 -1382.401699 3066 gdb_3067 CCCCC1CC1 8.78822 0.959900 0.922860 0.0991 75.32 -0.2700 0.0935 0.3635 1327.6142 0.194549 -274.982287 -274.973701 -274.972757 -275.015656 31.089 -1914.568237 -1927.844445 -1939.700600 -1778.021024 3067 gdb_3068 CCCCC1CO1 9.22174 0.985890 0.946870 1.7189 68.41 -0.2619 0.0928 0.3547 1262.5809 0.170556 -310.905322 -310.896963 -310.896019 -310.938670 29.355 -1729.938774 -1741.579693 -1752.249857 -1606.493321 3068 gdb_3069 CCCCN1CC1 9.27497 1.007040 0.966360 1.0427 72.40 -0.2293 0.0912 0.3205 1260.8928 0.182828 -291.016020 -291.007622 -291.006678 -291.049188 30.002 -1787.131827 -1799.636826 -1810.899985 -1656.835858 3069 gdb_3070 CCCOC1CC1 9.37758 1.065160 1.024830 0.9425 68.81 -0.2419 0.0937 0.3356 1199.4664 0.170301 -310.899612 -310.891252 -310.890308 -310.932864 29.632 -1726.355698 -1737.995990 -1748.666153 -1602.850004 3070 gdb_3071 CCOCC1CC1 8.95943 1.080170 1.026780 0.8347 69.17 -0.2477 0.0925 0.3402 1192.5602 0.170620 -310.900102 -310.891764 -310.890819 -310.933370 29.383 -1726.663177 -1738.317274 -1748.986810 -1603.167523 3071 gdb_3072 CCOCC1CN1 9.21543 1.097140 1.043030 2.4705 65.76 -0.2439 0.0789 0.3228 1156.9204 0.159407 -326.939536 -326.931354 -326.930410 -326.972738 28.378 -1602.804196 -1613.667004 -1623.744171 -1485.644500 3072 gdb_3073 CCOCC1CO1 9.90457 1.077940 1.032060 2.3800 62.22 -0.2558 0.0850 0.3407 1152.4958 0.146546 -346.820834 -346.812737 -346.811792 -346.853967 27.672 -1540.588561 -1550.616155 -1560.099698 -1430.123131 3073 gdb_3074 COCCC1CC1 9.57890 1.015000 0.976070 1.0314 68.72 -0.2497 0.0927 0.3424 1230.2077 0.170876 -310.895183 -310.886862 -310.885917 -310.928318 29.269 -1723.576460 -1735.241225 -1745.910761 -1599.997348 3074 gdb_3075 COCCC1CO1 10.21390 1.040090 0.999560 1.1693 61.81 -0.2541 0.0920 0.3461 1168.8541 0.146851 -346.817778 -346.809677 -346.808733 -346.850884 27.554 -1538.670893 -1548.695977 -1558.180148 -1428.188521 3075 gdb_3076 COCCN1CC1 10.19351 1.063550 1.022670 0.8903 65.71 -0.2335 0.0906 0.3241 1167.7837 0.159106 -326.927990 -326.919817 -326.918873 -326.961037 28.225 -1595.558977 -1606.427433 -1616.504600 -1478.302017 3076 gdb_3077 C1CC1CCCO 9.23702 0.961520 0.924350 1.3110 68.07 -0.2614 0.0809 0.3423 1262.8933 0.171138 -310.902197 -310.893820 -310.892876 -310.935409 29.819 -1727.977808 -1739.607433 -1750.277596 -1604.447014 3077 gdb_3078 OCCCC1CO1 9.78597 0.985310 0.947410 2.7663 61.17 -0.2636 0.0781 0.3417 1200.1671 0.147127 -346.824942 -346.816785 -346.815841 -346.858128 28.091 -1543.166368 -1553.156311 -1562.640482 -1432.734196 3078 gdb_3079 C1CN1CCCO 9.73433 1.010650 0.968840 2.1266 65.16 -0.2311 0.0791 0.3102 1196.3784 0.159372 -326.935440 -326.927237 -326.926293 -326.968496 28.743 -1600.233919 -1611.083549 -1621.160716 -1482.982607 3079 gdb_3080 C1CC1OCCO 6.31557 1.348260 1.277930 2.0862 61.20 -0.2549 0.0864 0.3413 978.7322 0.147517 -346.822341 -346.814544 -346.813600 -346.855126 27.846 -1541.534217 -1551.750063 -1561.234234 -1430.850414 3080 gdb_3081 CC1C(C#C)N1C 3.61776 2.315580 1.944320 1.1162 67.24 -0.2214 0.0357 0.2571 748.1061 0.134592 -288.576123 -288.568173 -288.567229 -288.607726 28.931 -1511.777740 -1521.009652 -1529.900827 -1407.241643 3081 gdb_3082 CC1C(C#N)N1C 3.60910 2.381570 1.983700 3.1103 61.92 -0.2470 0.0144 0.2614 721.2184 0.124357 -304.683134 -304.675564 -304.674619 -304.714533 26.813 -1430.323934 -1438.905120 -1447.202671 -1332.037200 3082 gdb_3083 CC1C(C)C1C#C 3.37741 2.269710 1.872590 0.8589 70.45 -0.2372 0.0506 0.2879 784.1515 0.146441 -272.545389 -272.537241 -272.536297 -272.577250 29.875 -1641.096050 -1651.092896 -1660.577067 -1530.344476 3083 gdb_3084 CC1C(C)C1C#N 3.38022 2.327610 1.908260 4.1687 65.07 -0.2805 0.0318 0.3122 757.0309 0.136342 -288.654312 -288.646579 -288.645635 -288.685936 27.653 -1560.842041 -1570.210123 -1579.101298 -1456.319122 3084 gdb_3085 CC1C(O)C1C#C 3.60739 2.337790 1.984150 1.0958 63.30 -0.2470 0.0380 0.2850 724.9841 0.122715 -308.469258 -308.461360 -308.460415 -308.500958 28.552 -1456.989929 -1465.365919 -1473.663471 -1359.252265 3085 gdb_3086 CC1C(O)C1C#N 3.64186 2.342500 1.980770 3.8663 58.24 -0.2728 0.0259 0.2988 708.0735 0.112695 -324.576679 -324.569261 -324.568317 -324.608009 26.332 -1375.793402 -1383.581416 -1391.286599 -1284.200934 3086 gdb_3087 NC1C(N)C1C#N 3.71811 2.333910 1.996580 4.0978 58.47 -0.2312 0.0328 0.2639 700.5834 0.114855 -320.742924 -320.735630 -320.734686 -320.774012 26.523 -1319.238526 -1327.103724 -1334.808907 -1227.134010 3087 gdb_3088 NC1C(O)C1C#N 3.78743 2.360410 2.039980 3.0844 54.86 -0.2400 0.0219 0.2619 677.6644 0.101905 -340.620625 -340.613407 -340.612462 -340.651700 25.865 -1254.765741 -1261.790077 -1268.901637 -1169.390632 3088 gdb_3089 OC1C(O)C1C#C 3.92202 2.339870 2.079980 1.7487 56.18 -0.2365 0.0341 0.2706 674.0367 0.099790 -344.391557 -344.384423 -344.383479 -344.422340 26.530 -1271.898620 -1278.976294 -1286.088481 -1186.700468 3089 gdb_3090 OC1C(O)C1C#N 3.93168 2.370890 2.087090 3.9556 51.05 -0.2633 0.0164 0.2797 654.7000 0.089338 -360.498298 -360.491421 -360.490477 -360.529072 24.630 -1190.275386 -1196.625150 -1203.144341 -1111.448961 3090 gdb_3091 CC1C(C)C1C=O 3.58017 1.975060 1.612170 3.4656 65.88 -0.2409 -0.0154 0.2255 840.4652 0.146881 -309.721850 -309.713874 -309.712930 -309.753870 28.598 -1615.151063 -1625.255213 -1634.739384 -1504.243239 3091 gdb_3092 CC1C(C)N1C=O 3.63289 2.333120 1.835780 3.6991 62.39 -0.2453 0.0109 0.2562 757.3529 0.135375 -325.778444 -325.770619 -325.769675 -325.810257 27.489 -1502.060136 -1511.369859 -1520.261034 -1397.399792 3092 gdb_3093 CC1C(C=O)N1C 3.32400 2.542410 2.201630 1.5462 62.96 -0.2295 -0.0343 0.1952 706.9569 0.135102 -325.754527 -325.746830 -325.745886 -325.785862 27.546 -1487.052003 -1496.442048 -1505.333223 -1382.091710 3093 gdb_3094 CC1C(O)C1C=O 3.85623 1.995200 1.673570 2.8114 58.86 -0.2413 -0.0186 0.2227 786.4513 0.123474 -345.645491 -345.637911 -345.636967 -345.677107 27.134 -1430.901870 -1439.476781 -1447.774960 -1332.855471 3094 gdb_3095 OC1C(O)C1C=O 4.17644 2.007740 1.734580 4.7121 51.54 -0.2388 -0.0180 0.2208 735.3824 0.099911 -381.565482 -381.558319 -381.557374 -381.596758 25.567 -1244.362270 -1251.421118 -1258.532678 -1159.217456 3095 gdb_3096 CC1C(C)C1CO 3.54570 1.959940 1.604900 1.2930 67.68 -0.2528 0.0758 0.3286 869.0372 0.170521 -310.902165 -310.893498 -310.892554 -310.935068 31.082 -1727.957728 -1739.405375 -1750.075538 -1604.233034 3096 gdb_3097 CC1C(CO)N1C 3.83871 1.992550 1.662760 2.6145 64.56 -0.2130 0.0694 0.2823 831.8532 0.158394 -326.934229 -326.925641 -326.924697 -326.967046 30.324 -1599.474005 -1610.082045 -1620.159212 -1482.072719 3097 gdb_3098 CC1C(O)C1CO 3.84868 2.060980 1.749200 3.1278 59.99 -0.2484 0.0595 0.3079 791.7343 0.147716 -346.829652 -346.821618 -346.820674 -346.861644 29.262 -1546.121935 -1556.189062 -1565.673233 -1434.940518 3098 gdb_3099 CCC1C(C)C1C 3.46991 1.892120 1.552170 0.0542 74.57 -0.2567 0.0813 0.3380 931.1995 0.193921 -274.982310 -274.973411 -274.972467 -275.015306 32.396 -1914.582670 -1927.662467 -1939.518622 -1777.801395 3099 gdb_3100 CCC1C(C)C1O 3.76399 1.898740 1.606460 1.2562 67.50 -0.2439 0.0618 0.3056 879.5430 0.170293 -310.906869 -310.898251 -310.897306 -310.939730 31.080 -1730.909530 -1742.387925 -1753.057461 -1607.158481 3100 gdb_3101 CCC1C(C)N1C 3.63724 1.944780 1.595510 1.3477 71.30 -0.2101 0.0791 0.2892 895.9641 0.181930 -291.014970 -291.006175 -291.005231 -291.047962 31.580 -1786.472942 -1798.728821 -1809.991980 -1656.066532 3101 gdb_3102 CCC1C(O)C1O 3.94643 1.968120 1.693060 2.3714 59.94 -0.2337 0.0454 0.2792 814.7698 0.146941 -346.830674 -346.822573 -346.821629 -346.862915 29.493 -1546.763249 -1556.788333 -1566.272504 -1435.738082 3102 gdb_3103 CCN1C(C)C1C 3.55854 2.018390 1.629590 1.2798 71.65 -0.2105 0.0801 0.2906 885.2265 0.181804 -291.017996 -291.009230 -291.008286 -291.050839 31.671 -1788.371785 -1800.645861 -1811.909020 -1657.871875 3103 gdb_3104 COC1C(C)C1C 3.53355 2.135280 1.733710 0.9979 67.93 -0.2335 0.0804 0.3139 840.2918 0.169920 -310.897519 -310.888879 -310.887935 -310.930154 30.700 -1725.042321 -1736.506911 -1747.177074 -1601.149454 3104 gdb_3105 COC1C(C)C1O 3.85148 2.135420 1.788390 1.8025 60.74 -0.2271 0.0678 0.2949 791.5675 0.146597 -346.819711 -346.811482 -346.810538 -346.852150 29.127 -1539.883868 -1549.828631 -1559.312802 -1428.982948 3105 gdb_3106 COC1C(O)C1O 3.87093 2.346320 1.983840 1.5322 53.10 -0.2302 0.0584 0.2886 709.4518 0.123840 -382.743932 -382.736505 -382.735561 -382.775141 27.053 -1355.998631 -1364.668923 -1372.967102 -1257.440812 3106 gdb_3107 OCC1C(O)C1O 3.95458 2.148820 1.837540 3.1461 52.66 -0.2372 0.0387 0.2760 732.2304 0.124459 -382.751274 -382.743801 -382.742857 -382.782637 27.568 -1360.605802 -1369.247228 -1377.545407 -1262.144620 3107 gdb_3108 C#CC12CC1CC2 5.83421 2.113630 1.834430 0.8024 68.70 -0.2301 0.0401 0.2702 723.9829 0.125016 -271.323089 -271.316622 -271.315678 -271.353031 25.230 -1501.943419 -1511.218002 -1519.516181 -1403.358618 3108 gdb_3109 C#CC12CC1CO2 6.00910 2.237590 1.921760 1.9075 61.56 -0.2315 0.0154 0.2469 674.7848 0.100829 -307.234503 -307.228334 -307.227390 -307.264216 23.606 -1310.021674 -1317.705522 -1324.817709 -1224.408111 3109 gdb_3110 C#CC12CC1OC2 6.29213 2.128530 1.836920 1.0367 61.08 -0.2346 0.0298 0.2644 687.4107 0.100889 -307.235414 -307.229222 -307.228278 -307.265160 23.651 -1310.593335 -1318.262750 -1325.374937 -1225.000479 3110 gdb_3111 C#CC12CCC1N2 6.14116 2.119550 1.844860 1.8787 64.90 -0.2432 0.0319 0.2750 705.8501 0.113648 -287.362939 -287.356660 -287.355716 -287.392753 24.245 -1378.345481 -1386.848856 -1394.554039 -1286.057733 3111 gdb_3112 C#CC12CCC1O2 6.46760 2.122000 1.853050 1.8850 61.33 -0.2444 0.0194 0.2638 690.8584 0.100677 -307.243079 -307.236869 -307.235925 -307.272850 23.691 -1315.403191 -1323.061311 -1330.173498 -1229.826024 3112 gdb_3113 C#CC12CN1CC2 6.05924 2.176190 1.883760 1.6551 64.85 -0.2335 0.0191 0.2526 696.3935 0.113408 -287.358011 -287.351719 -287.350774 -287.387818 24.239 -1375.253117 -1383.748334 -1391.452889 -1282.960976 3113 gdb_3114 N#CC12CC1CC2 5.82002 2.146600 1.857630 4.3164 62.83 -0.2700 0.0185 0.2885 698.6424 0.115034 -287.430903 -287.424845 -287.423901 -287.460649 22.927 -1420.993503 -1429.635557 -1437.340740 -1328.663084 3114 gdb_3115 N#CC12CC1CN2 5.98584 2.205830 1.899610 4.8783 59.33 -0.2496 0.0061 0.2557 673.0374 0.103516 -303.464433 -303.458533 -303.457589 -303.494022 22.216 -1293.429708 -1301.281729 -1308.393916 -1207.378144 3115 gdb_3116 N#CC12CC1CO2 5.99438 2.273010 1.947380 4.5933 55.81 -0.2627 -0.0086 0.2541 650.3290 0.090625 -323.338627 -323.332830 -323.331885 -323.368166 21.459 -1226.756250 -1233.784350 -1240.302914 -1147.410874 3116 gdb_3117 N#CC12CC1NC2 6.09769 2.151250 1.850140 3.4012 59.48 -0.2387 0.0134 0.2520 679.6010 0.103622 -303.462312 -303.456371 -303.455427 -303.491960 22.294 -1292.098762 -1299.925054 -1307.037241 -1206.084221 3117 gdb_3118 N#CC12CC1OC2 6.27785 2.161280 1.860260 2.8514 55.57 -0.2656 0.0062 0.2717 662.3342 0.090796 -323.341413 -323.335616 -323.334672 -323.370971 21.405 -1228.504490 -1235.532591 -1242.051782 -1149.171037 3118 gdb_3119 N#CC12CCC1N2 6.13085 2.151320 1.867130 5.0232 59.16 -0.2811 0.0091 0.2902 681.0231 0.103498 -303.469034 -303.463127 -303.462183 -303.498673 22.081 -1296.316877 -1304.164505 -1311.276692 -1210.296689 3119 gdb_3120 N#CC12CCC1O2 6.45209 2.153240 1.876890 4.2491 55.72 -0.2801 -0.0046 0.2755 666.1741 0.090424 -323.346816 -323.340968 -323.340024 -323.376413 21.581 -1231.894921 -1238.891019 -1245.410210 -1152.585941 3120 gdb_3121 N#CC12CN1CC2 6.04295 2.211000 1.906810 4.5343 59.04 -0.2626 -0.0035 0.2591 671.8379 0.103247 -303.463214 -303.457301 -303.456357 -303.492835 22.067 -1292.664775 -1300.508637 -1307.620824 -1206.633291 3121 gdb_3122 O=CC12CC1CC2 5.18969 2.250000 1.851810 3.1528 63.08 -0.2438 -0.0175 0.2263 707.5096 0.125386 -308.504896 -308.498548 -308.497604 -308.535055 23.798 -1479.353095 -1488.701724 -1496.999903 -1380.648439 3122 gdb_3123 O=CC12CC1CO2 5.43971 2.368200 1.936120 4.2932 56.17 -0.2476 -0.0289 0.2186 660.7990 0.101102 -344.413850 -344.407777 -344.406833 -344.443793 22.266 -1285.887678 -1293.631139 -1300.743326 -1200.162418 3123 gdb_3124 O=CC12CC1OC2 5.54947 2.272230 1.858680 2.5431 55.79 -0.2500 -0.0287 0.2213 670.5929 0.101207 -344.416076 -344.409974 -344.409029 -344.446067 22.280 -1287.284513 -1295.009776 -1302.121336 -1201.589374 3124 gdb_3125 O=CC12CCC1N2 5.41043 2.258690 1.864870 3.1305 59.07 -0.2489 -0.0278 0.2211 688.6995 0.113991 -324.545574 -324.539374 -324.538430 -324.575624 22.954 -1356.274735 -1364.827055 -1372.532238 -1263.879055 3125 gdb_3126 O=CC12CCC1O2 6.38359 2.158120 1.875490 3.8186 55.65 -0.2580 -0.0428 0.2152 677.1994 0.100675 -344.418857 -344.412632 -344.411687 -344.449038 22.479 -1289.029615 -1296.677695 -1303.789254 -1203.453703 3126 gdb_3127 O=CC12CN1CC2 5.47241 2.287430 1.891180 2.8079 58.94 -0.2475 -0.0330 0.2145 682.5521 0.113671 -324.538764 -324.532538 -324.531594 -324.568849 22.952 -1352.001398 -1360.537403 -1368.242586 -1259.627681 3127 gdb_3128 CCC12CC1CC2 5.20207 1.953350 1.722720 0.2980 71.28 -0.2428 0.0885 0.3313 821.1972 0.172289 -273.763117 -273.755893 -273.754949 -273.794168 27.700 -1777.379709 -1789.733479 -1800.403642 -1652.748892 3128 gdb_3129 CCC12CC1CO2 5.28320 2.104420 1.831530 1.5483 64.27 -0.2286 0.0804 0.3090 762.1634 0.148155 -309.680919 -309.673922 -309.672978 -309.711840 26.245 -1589.466492 -1600.184973 -1609.669144 -1477.869036 3129 gdb_3130 CCC12CC1OC2 5.52040 1.954080 1.726240 1.9094 63.79 -0.2290 0.0737 0.3027 785.0168 0.148139 -309.676327 -309.669328 -309.668384 -309.707325 26.188 -1586.584970 -1597.302197 -1606.786368 -1475.035833 3130 gdb_3131 CCC12CCC1O2 5.65199 1.992360 1.774940 1.7879 64.07 -0.2440 0.0844 0.3285 778.9352 0.147918 -309.689612 -309.682542 -309.681597 -309.720655 26.395 -1594.921428 -1605.594101 -1615.077644 -1483.400528 3131 gdb_3132 COC12CC1CC2 5.49305 2.120650 1.848660 0.8862 64.45 -0.2412 0.0988 0.3400 751.4373 0.148228 -309.676410 -309.669404 -309.668459 -309.707299 26.199 -1586.637054 -1597.349887 -1606.833431 -1475.019518 3132 gdb_3133 COC12CC1OC2 5.87987 2.114940 1.848180 2.1144 57.10 -0.2334 0.0735 0.3069 716.7522 0.124074 -345.587398 -345.580628 -345.579683 -345.618134 24.706 -1394.447990 -1403.531183 -1411.828734 -1295.849383 3133 gdb_3134 OCC12CC1CC2 5.35599 1.969510 1.737410 1.5121 64.04 -0.2490 0.0773 0.3263 773.5388 0.149084 -309.684377 -309.677443 -309.676499 -309.715185 26.304 -1591.636418 -1602.394432 -1611.878603 -1479.968054 3134 gdb_3135 OCC12CC1CO2 5.65546 2.105110 1.817120 1.1477 56.76 -0.2347 0.0678 0.3025 717.5921 0.124921 -345.599182 -345.592488 -345.591544 -345.629898 24.847 -1401.842556 -1410.973439 -1419.271618 -1303.231399 3135 gdb_3136 OCC12CC1OC2 5.68561 1.971380 1.738410 1.5683 56.71 -0.2370 0.0655 0.3025 737.6300 0.124966 -345.597078 -345.590396 -345.589451 -345.627749 24.762 -1400.522277 -1409.660690 -1417.958242 -1301.882882 3136 gdb_3137 OCC12CCC1N2 5.69641 1.985420 1.770910 1.9189 60.28 -0.2503 0.0752 0.3255 749.7127 0.137977 -325.729141 -325.722403 -325.721459 -325.759976 25.253 -1471.122059 -1481.113885 -1490.005060 -1365.848012 3137 gdb_3138 OCC12CCC1O2 5.87136 2.014680 1.797720 1.8523 56.81 -0.2571 0.0709 0.3280 730.3707 0.124887 -345.609914 -345.603221 -345.602277 -345.640641 24.817 -1408.576982 -1417.708493 -1426.006672 -1309.972728 3138 gdb_3139 OCC12CN1CC2 5.52942 2.016650 1.776330 1.6216 60.20 -0.2365 0.0631 0.2996 746.9279 0.137500 -325.721867 -325.715062 -325.714117 -325.752653 25.420 -1466.557559 -1476.507342 -1485.397889 -1361.252764 3139 gdb_3140 N=C1NCC11CO1 4.38606 2.795510 1.955690 3.8807 56.50 -0.2387 0.0132 0.2518 651.9723 0.102214 -340.594424 -340.588205 -340.587261 -340.624335 23.089 -1238.324378 -1245.975595 -1253.087782 -1152.218848 3140 gdb_3141 N=C1OCC11CC1 4.38428 2.713200 1.957430 2.6185 59.32 -0.2562 0.0256 0.2819 669.8761 0.114358 -324.559213 -324.553035 -324.552091 -324.589151 23.187 -1364.833330 -1373.399455 -1381.104638 -1272.367369 3141 gdb_3142 N=C1OCC11CN1 4.45537 2.778890 1.978650 1.4020 55.86 -0.2588 0.0110 0.2698 647.0292 0.103161 -340.600021 -340.594014 -340.593070 -340.629822 22.242 -1241.836546 -1249.620795 -1256.732982 -1155.661990 3142 gdb_3143 N=C1OCC11CO1 4.58423 2.750410 1.968090 2.7418 52.25 -0.2727 -0.0005 0.2721 636.5598 0.090153 -360.476593 -360.470684 -360.469739 -360.506347 21.568 -1176.655304 -1183.612496 -1190.131059 -1097.188819 3143 gdb_3144 C1CC2(C1=O)CC2 4.03508 2.744890 1.919300 2.8435 62.57 -0.2365 -0.0174 0.2191 693.9339 0.124790 -308.517192 -308.510593 -308.509649 -308.547837 24.532 -1487.068946 -1496.260070 -1504.558249 -1388.669259 3144 gdb_3145 O=C1CCC11CN1 4.10646 2.801980 1.941720 1.9062 59.26 -0.2453 -0.0310 0.2143 671.0996 0.113689 -324.557383 -324.550994 -324.550050 -324.587751 23.522 -1363.684989 -1372.118710 -1379.823893 -1271.488856 3145 gdb_3146 O=C1CCC11CO1 4.20929 2.757750 1.927410 3.2759 55.14 -0.2457 -0.0403 0.2054 661.7555 0.100690 -344.433965 -344.427666 -344.426722 -344.464308 22.892 -1298.510021 -1306.111665 -1313.223852 -1213.035765 3146 gdb_3147 C1CC12C(=O)CN2 4.16533 2.767420 1.948300 2.4703 59.03 -0.2330 -0.0234 0.2096 671.9779 0.113429 -324.552283 -324.545877 -324.544932 -324.582574 23.835 -1360.484693 -1368.907746 -1376.612301 -1268.240242 3147 gdb_3148 C1CC12C(=O)CO2 4.28230 2.774430 1.969830 1.2613 55.68 -0.2499 -0.0309 0.2190 655.0597 0.100607 -344.431636 -344.425383 -344.424439 -344.461754 23.000 -1297.048553 -1304.679062 -1311.791249 -1211.433107 3148 gdb_3149 C1CC12CNC2=O 4.27760 2.743500 1.951570 3.6082 58.89 -0.2467 0.0348 0.2815 669.2731 0.114095 -324.582904 -324.576296 -324.575352 -324.613702 23.844 -1379.699646 -1387.995942 -1395.701125 -1287.773342 3149 gdb_3150 O=C1NCC11CN1 4.35145 2.804130 1.970530 2.6318 55.37 -0.2506 0.0202 0.2707 646.9635 0.103059 -340.623533 -340.617191 -340.616247 -340.653829 22.831 -1256.590538 -1264.164571 -1271.276758 -1170.726599 3150 gdb_3151 O=C1NCC11CO1 4.48199 2.761750 1.954580 4.0641 51.60 -0.2514 0.0095 0.2609 637.6288 0.090134 -360.500454 -360.494253 -360.493309 -360.530581 22.144 -1191.628296 -1198.402255 -1204.921446 -1112.395872 3151 gdb_3152 C1CC12COC2=O 4.45115 2.714680 1.970680 4.2306 54.36 -0.2723 0.0079 0.2802 652.8882 0.102442 -344.464151 -344.458132 -344.457188 -344.494020 22.095 -1317.452008 -1325.229355 -1332.341542 -1231.680313 3152 gdb_3153 O=C1OCC11CN1 4.53240 2.769170 1.988290 2.9514 51.04 -0.2739 -0.0074 0.2665 631.1622 0.091204 -360.503577 -360.497732 -360.496788 -360.533302 21.158 -1193.588006 -1200.585359 -1207.104550 -1114.103324 3153 gdb_3154 O=C1OCC11CO1 4.65999 2.740270 1.976770 3.9226 47.31 -0.2787 -0.0192 0.2595 620.8066 0.078248 -380.379743 -380.373998 -380.373053 -380.409415 20.488 -1128.151995 -1134.323546 -1140.249114 -1055.371619 3154 gdb_3155 CC1CCC11CC1 3.63385 2.624220 1.850300 0.1622 71.38 -0.2602 0.0929 0.3531 773.5312 0.171871 -273.764529 -273.757266 -273.756322 -273.795500 28.110 -1778.265752 -1790.595049 -1801.265212 -1653.584734 3155 gdb_3156 CC1CCC11CO1 3.73164 2.684110 1.863980 1.7835 64.01 -0.2548 0.0774 0.3322 737.3761 0.148019 -309.691591 -309.684615 -309.683671 -309.722307 26.427 -1596.163268 -1606.894927 -1616.379098 -1484.437173 3156 gdb_3157 CC1COC11CC1 3.94397 2.621890 1.916410 1.7269 64.09 -0.2234 0.0832 0.3067 731.2122 0.147730 -309.686189 -309.679072 -309.678127 -309.717384 26.610 -1592.773464 -1603.416644 -1612.900188 -1481.347946 3157 gdb_3158 CC1OCC11CC1 4.03094 2.540300 1.891690 1.7056 64.14 -0.2394 0.0785 0.3179 734.8483 0.147975 -309.686797 -309.679749 -309.678805 -309.717700 26.423 -1593.154990 -1603.841468 -1613.325639 -1481.546239 3158 gdb_3159 CC1OCC11CN1 4.08621 2.578980 1.900490 1.9755 60.61 -0.2437 0.0663 0.3100 714.0640 0.136777 -325.728271 -325.721387 -325.720442 -325.759062 25.499 -1470.576127 -1480.476336 -1489.366884 -1365.274469 3159 gdb_3160 CC1OCC11CO1 4.15408 2.591310 1.899920 1.7005 56.96 -0.2524 0.0760 0.3285 700.0347 0.123995 -345.611057 -345.604272 -345.603328 -345.641782 24.784 -1409.294225 -1418.368005 -1426.666184 -1310.688716 3160 gdb_3161 OC1CCC11CC1 3.72841 2.694380 1.897570 1.4468 64.24 -0.2519 0.0811 0.3331 726.0814 0.148659 -309.691414 -309.684511 -309.683567 -309.721991 26.723 -1596.052199 -1606.829666 -1616.313837 -1484.238880 3161 gdb_3162 OC1CCC11CN1 3.76357 2.741030 1.908460 1.4489 60.66 -0.2400 0.0723 0.3123 705.0770 0.137544 -325.733758 -325.727043 -325.726099 -325.764144 25.769 -1474.019269 -1484.025527 -1492.916702 -1368.463470 3162 gdb_3163 OC1CCC11CO1 3.83597 2.785610 1.920780 2.1637 57.22 -0.2548 0.0587 0.3135 688.3455 0.124445 -345.615452 -345.608685 -345.607741 -345.645963 25.278 -1412.052127 -1421.137203 -1429.435382 -1313.312331 3163 gdb_3164 OC1COC11CC1 4.00108 2.744060 1.961910 2.3565 57.47 -0.2270 0.0623 0.2893 683.9359 0.124141 -345.608670 -345.601807 -345.600863 -345.639452 25.450 -1407.796361 -1416.821196 -1425.119375 -1309.226620 3164 gdb_3165 C1CC12CC=CC2 5.46879 2.322270 1.926140 0.0532 68.79 -0.2324 0.0320 0.2643 716.9603 0.149819 -272.582516 -272.576189 -272.575245 -272.613041 24.753 -1664.393576 -1675.533116 -1685.017287 -1552.803651 3165 gdb_3166 C1CC12CN=CO2 6.10433 2.458470 2.068110 1.7383 57.52 -0.2361 0.0237 0.2598 643.9615 0.114788 -324.573338 -324.567462 -324.566518 -324.603184 22.122 -1373.696895 -1382.452528 -1390.157711 -1281.173203 3166 gdb_3167 C1OC11CC=CC1 5.76932 2.392020 1.964970 1.7581 61.59 -0.2443 0.0240 0.2683 675.5181 0.125783 -308.508949 -308.502907 -308.501962 -308.538944 23.201 -1481.896389 -1491.437036 -1499.734587 -1383.088822 3167 gdb_3168 C1CC2(CC2)C=C1 5.52406 2.283320 1.907410 0.1560 70.45 -0.2177 0.0300 0.2477 725.5603 0.150010 -272.584377 -272.578022 -272.577078 -272.614577 24.898 -1665.561371 -1676.683340 -1686.167511 -1553.767505 3168 gdb_3169 C1CC12COC=N2 6.09502 2.427190 2.041390 1.4295 58.37 -0.2303 0.0217 0.2520 648.3844 0.115066 -324.575010 -324.569147 -324.568203 -324.604790 22.049 -1374.746090 -1383.509880 -1391.215063 -1282.180982 3169 gdb_3170 C1CC12C=CCO2 5.89784 2.429020 2.021850 1.3594 64.20 -0.2095 0.0172 0.2267 671.8716 0.125467 -308.503515 -308.497387 -308.496443 -308.533442 23.577 -1478.486505 -1487.973186 -1496.271365 -1379.636267 3170 gdb_3171 C1NC11CCC=C1 5.69268 2.316450 1.918710 1.4223 67.27 -0.2207 0.0178 0.2385 703.9577 0.138778 -288.627624 -288.621359 -288.620415 -288.658252 23.965 -1544.095081 -1554.384346 -1563.275521 -1438.947163 3171 gdb_3172 C1OC11CCC=C1 5.84304 2.330100 1.920040 1.9540 62.90 -0.2399 0.0120 0.2519 688.1449 0.125993 -308.510782 -308.504627 -308.503682 -308.541284 23.232 -1483.046613 -1492.516351 -1500.813903 -1384.557193 3172 gdb_3173 C1CCC2(C1)CC2 5.05436 2.178540 1.841940 0.2170 70.68 -0.2584 0.0930 0.3514 771.8730 0.173923 -273.789697 -273.783023 -273.782079 -273.820672 26.286 -1794.058899 -1806.757798 -1817.427961 -1669.380390 3173 gdb_3174 C1CC2(CC2)OC1 5.34611 2.312810 1.952800 1.4498 64.06 -0.2241 0.0877 0.3118 717.7541 0.149675 -309.711101 -309.704582 -309.703638 -309.742434 24.899 -1608.405968 -1619.424399 -1628.908570 -1497.067047 3174 gdb_3175 C1CC12CCOC2 5.28950 2.259740 1.930400 1.5853 63.73 -0.2405 0.0931 0.3336 718.7398 0.149924 -309.707600 -309.701045 -309.700101 -309.738517 24.690 -1606.209059 -1617.204900 -1626.689071 -1494.609094 3175 gdb_3176 C1CC12COCO2 5.64441 2.387340 2.037280 1.3114 56.71 -0.2477 0.0883 0.3360 667.7131 0.125896 -345.632155 -345.625882 -345.624937 -345.662711 23.157 -1422.533410 -1431.928475 -1440.226026 -1323.821852 3176 gdb_3177 C1NC11CCOC1 5.53989 2.258270 1.911300 1.5348 60.04 -0.2396 0.0750 0.3146 703.8903 0.138827 -325.748612 -325.742299 -325.741355 -325.779277 23.716 -1483.340287 -1493.598804 -1502.489979 -1377.959563 3177 gdb_3178 C1CCC2(C1)CO2 5.29735 2.241350 1.877670 1.8090 63.41 -0.2542 0.0787 0.3329 729.4682 0.149795 -309.716743 -309.710295 -309.709351 -309.747471 24.757 -1611.946374 -1623.009358 -1632.493529 -1500.227809 3178 gdb_3179 C1OC11CCOC1 5.68874 2.276590 1.917850 2.3131 56.37 -0.2487 0.0776 0.3263 686.9109 0.125921 -345.632413 -345.626201 -345.625257 -345.662883 23.074 -1422.695307 -1432.128650 -1440.426829 -1323.929783 3179 gdb_3180 CC1(CC1)C2CC2 4.64233 1.961890 1.787970 0.0380 71.21 -0.2431 0.0878 0.3309 814.0872 0.171599 -273.759553 -273.752083 -273.751139 -273.790974 28.880 -1775.143267 -1787.342670 -1798.012833 -1650.744628 3180 gdb_3181 CC1(CC1)C1CO1 4.38356 2.286150 1.867720 1.7351 63.77 -0.2621 0.0967 0.3588 746.8521 0.147637 -309.686114 -309.678907 -309.677963 -309.717067 27.091 -1592.726401 -1603.313105 -1612.797276 -1481.149026 3181 gdb_3182 CC1(CC1)N2CC2 4.29399 2.381170 1.918900 0.9863 67.74 -0.2185 0.0929 0.3114 748.7238 0.159426 -289.794194 -289.786894 -289.785950 -289.825221 28.063 -1648.276635 -1659.693534 -1669.770701 -1530.008132 3182 gdb_3183 CC1(CN1)C1CN1 4.86945 2.027370 1.815410 2.7411 64.07 -0.2374 0.0662 0.3037 766.0916 0.149329 -305.841708 -305.834593 -305.833649 -305.872742 26.893 -1529.487927 -1540.131734 -1549.615905 -1417.601189 3183 gdb_3184 CC1(CN1)C1CO1 5.00022 2.043960 1.836490 1.7202 60.50 -0.2468 0.0770 0.3237 746.9394 0.136634 -325.725688 -325.718688 -325.717744 -325.756565 26.101 -1468.955271 -1478.782689 -1487.673864 -1363.707579 3184 gdb_3185 CC1(CO1)C1CC1 4.43120 2.328250 1.877770 1.7263 63.60 -0.2626 0.0923 0.3549 744.0882 0.147568 -309.689751 -309.682540 -309.681596 -309.720745 27.184 -1595.008651 -1605.592846 -1615.077017 -1483.457004 3185 gdb_3186 CC1(CO1)C1CN1 4.51199 2.365510 1.911430 2.1557 59.89 -0.2438 0.0875 0.3313 718.4726 0.136575 -325.729335 -325.722286 -325.721342 -325.760247 26.119 -1471.243796 -1481.040467 -1489.931642 -1366.018067 3186 gdb_3187 CC1(CO1)C1CO1 5.07771 2.061720 1.843980 0.3845 56.86 -0.2646 0.0768 0.3414 729.8689 0.123674 -345.608658 -345.601692 -345.600748 -345.639601 25.461 -1407.788831 -1416.749032 -1425.047211 -1309.320119 3187 gdb_3188 C1CC1C2(CC2)O 5.01818 1.989640 1.853670 1.2994 64.36 -0.2445 0.0735 0.3179 767.1963 0.147883 -309.686571 -309.679431 -309.678487 -309.717453 27.676 -1593.013173 -1603.641920 -1613.126091 -1481.391244 3188 gdb_3189 OC1(CC1)C1CN1 5.12879 2.027270 1.876160 1.5645 60.68 -0.2345 0.0602 0.2947 741.0097 0.136840 -325.726991 -325.719978 -325.719034 -325.757821 26.657 -1469.772915 -1479.592176 -1488.483351 -1364.495730 3189 gdb_3190 OC1(CC1)C1CO1 4.59024 2.294760 1.902190 1.3454 56.62 -0.2582 0.0714 0.3296 705.7158 0.123889 -345.608193 -345.601232 -345.600288 -345.638988 25.979 -1407.497039 -1416.460378 -1424.758557 -1308.935456 3190 gdb_3191 C1C2C=CC1C=C2 4.29503 3.595210 3.176630 0.0179 63.58 -0.2187 -0.0005 0.2181 544.6956 0.128338 -271.369084 -271.364215 -271.363271 -271.397203 21.082 -1530.805695 -1541.083038 -1549.381217 -1431.076945 3191 gdb_3192 O1C2C=CC1C=C2 4.55635 3.697360 3.291540 1.7394 55.61 -0.2191 -0.0172 0.2019 508.2855 0.103739 -307.281910 -307.277175 -307.276230 -307.309961 19.963 -1339.769993 -1348.353689 -1355.465248 -1253.113510 3192 gdb_3193 C1CC2CC1C=C2 3.93118 3.418160 3.004270 0.2258 67.00 -0.2320 0.0248 0.2567 589.6468 0.152665 -272.595294 -272.590064 -272.589120 -272.623823 22.312 -1672.411886 -1684.239804 -1693.723975 -1559.569453 3193 gdb_3194 C1CC2OC1C=C2 4.17940 3.526130 3.101560 1.6125 59.47 -0.2435 0.0133 0.2568 551.6013 0.128454 -308.516376 -308.511330 -308.510385 -308.544821 20.954 -1486.556898 -1496.722544 -1505.020096 -1386.776692 3194 gdb_3195 C1OC2CC1C=C2 4.15397 3.541080 3.156920 1.4993 59.96 -0.2368 0.0098 0.2466 547.0879 0.128515 -308.512721 -308.507733 -308.506789 -308.541082 20.832 -1484.263353 -1494.465394 -1502.763573 -1384.430436 3195 gdb_3196 C1OC2OC1C=C2 4.41530 3.677400 3.276310 1.7460 52.39 -0.2464 -0.0014 0.2451 508.6929 0.104259 -344.436564 -344.431778 -344.430834 -344.464814 19.436 -1300.140917 -1308.691982 -1315.804169 -1213.353285 3196 gdb_3197 C1CC2CC1CO2 3.87658 3.325470 2.909460 1.6003 62.33 -0.2355 0.0828 0.3182 596.6758 0.152440 -309.733696 -309.728286 -309.727342 -309.762580 22.267 -1622.584534 -1634.298872 -1643.783043 -1509.708843 3197 gdb_3198 C1CC2CCC1C2 3.68948 3.201000 2.765620 0.0607 69.16 -0.2839 0.0780 0.3619 641.2728 0.176672 -273.812948 -273.807327 -273.806383 -273.841982 23.683 -1808.649110 -1822.008777 -1832.678940 -1682.752607 3198 gdb_3199 C1CC2CCC1O2 3.92969 3.290820 2.836110 1.4252 61.78 -0.2501 0.0772 0.3273 603.2163 0.152660 -309.738888 -309.733430 -309.732485 -309.767907 22.298 -1625.842561 -1637.526779 -1647.010322 -1513.051583 3199 gdb_3200 C1CC2OCC1O2 4.13485 3.440200 2.994230 1.7508 54.85 -0.2506 0.0837 0.3343 558.2522 0.128578 -345.663299 -345.658110 -345.657166 -345.692089 20.700 -1442.076550 -1452.151835 -1460.450014 -1342.256811 3200 gdb_3201 C1OC2CC1CO2 4.10431 3.464790 3.055220 2.4849 55.12 -0.2475 0.0878 0.3353 552.7923 0.128648 -345.659797 -345.654708 -345.653764 -345.688445 20.536 -1439.879014 -1450.017049 -1458.315228 -1339.970168 3201 gdb_3202 C1OC2COC1C2 4.07978 3.448830 3.059440 1.3342 55.48 -0.2416 0.0938 0.3354 553.3466 0.128276 -345.651520 -345.646374 -345.645430 -345.680182 20.786 -1434.685122 -1444.787389 -1453.085568 -1334.785062 3202 gdb_3203 CC1C2CC2C1=O 3.40842 3.229700 1.990120 3.1588 61.18 -0.2357 -0.0087 0.2270 679.7664 0.125066 -308.512092 -308.505571 -308.504627 -308.542332 24.479 -1483.868650 -1493.108720 -1501.406899 -1385.214822 3203 gdb_3204 CC1C2CN2C1=O 3.51731 3.326550 2.069490 3.8424 56.94 -0.2452 -0.0115 0.2338 650.9124 0.113558 -324.558175 -324.551796 -324.550852 -324.588291 23.539 -1364.181976 -1372.621972 -1380.327155 -1271.827711 3204 gdb_3205 CC1C2NC2C1=O 3.49822 3.274360 2.025150 3.6452 57.76 -0.2350 -0.0176 0.2174 657.3511 0.113362 -324.545475 -324.539064 -324.538119 -324.575634 23.815 -1356.212611 -1364.632527 -1372.337083 -1263.885330 3205 gdb_3206 CC1C2OC2C1=O 3.54417 3.328270 2.054490 2.7720 53.85 -0.2432 -0.0299 0.2133 638.0078 0.100610 -344.426408 -344.420094 -344.419149 -344.456540 23.012 -1293.767936 -1301.360167 -1308.471727 -1208.161275 3206 gdb_3207 CC1N2CC2C1=O 3.58909 3.249910 2.025810 2.0706 57.86 -0.2420 -0.0232 0.2189 655.1656 0.113300 -324.547957 -324.541590 -324.540646 -324.578035 23.622 -1357.770089 -1366.217615 -1373.922798 -1265.391979 3207 gdb_3208 CN1C2CC2C1=O 3.87652 3.196420 2.051010 3.6287 58.22 -0.2350 0.0136 0.2486 648.7055 0.113804 -324.566515 -324.560090 -324.559146 -324.596750 23.436 -1369.415401 -1377.826531 -1385.531714 -1277.135810 3208 gdb_3209 OC1C2CC2C1=O 3.60203 3.280190 2.058430 2.0937 54.13 -0.2324 -0.0180 0.2145 630.7178 0.101504 -344.434827 -344.428540 -344.427595 -344.464919 23.213 -1299.050934 -1306.660108 -1313.771668 -1213.419173 3209 gdb_3210 OC1C2CN2C1=N 3.60275 3.421340 2.118990 4.2957 55.15 -0.2488 -0.0014 0.2474 620.7234 0.102267 -340.578657 -340.572451 -340.571506 -340.608586 23.075 -1228.430444 -1236.089819 -1243.201378 -1142.336209 3210 gdb_3211 OC1C2CN2C1=O 3.54485 3.524940 2.134340 2.6297 50.00 -0.2431 -0.0216 0.2216 603.5750 0.089909 -360.478880 -360.472707 -360.471763 -360.508877 22.322 -1178.090417 -1184.881947 -1191.401138 -1098.776417 3211 gdb_3212 OC1C2NC2C1=O 3.69575 3.285790 2.082800 4.3094 50.41 -0.2317 -0.0296 0.2020 611.4228 0.090224 -360.468392 -360.462422 -360.461478 -360.498209 22.182 -1171.509102 -1178.428017 -1184.947208 -1092.082151 3212 gdb_3213 OC1C2OC2C1=O 3.61943 3.433510 2.085480 2.4229 46.88 -0.2435 -0.0401 0.2034 597.4201 0.076681 -380.343633 -380.337397 -380.336452 -380.373905 21.899 -1105.492645 -1111.356090 -1117.281657 -1033.088774 3213 gdb_3214 CC1C(O)C2CN12 3.40809 3.218790 2.201920 1.8961 59.79 -0.2297 0.0626 0.2923 661.4908 0.136937 -325.725274 -325.718383 -325.717439 -325.755702 26.024 -1468.695482 -1478.591299 -1487.482474 -1363.166039 3214 gdb_3215 CC1C2CC2C1C 3.24168 2.986450 2.058260 0.2861 70.25 -0.2497 0.0867 0.3364 738.4630 0.172126 -273.760271 -273.753060 -273.752116 -273.790846 28.148 -1775.593819 -1787.955746 -1798.625909 -1650.664307 3215 gdb_3216 CC1C2CC2C1O 3.40950 3.062750 2.146110 1.3866 63.34 -0.2476 0.0720 0.3196 687.4892 0.148544 -309.687623 -309.680591 -309.679647 -309.718189 26.885 -1593.673312 -1604.369831 -1613.854002 -1481.853091 3216 gdb_3217 CC1C2NC2C1O 3.47367 3.156700 2.216030 2.6337 59.70 -0.2368 0.0745 0.3113 659.7437 0.137687 -325.730390 -325.723759 -325.722815 -325.760600 25.561 -1471.905818 -1481.964787 -1490.855962 -1366.239578 3217 gdb_3218 CC1C2OC2C1C 3.31714 3.163370 2.142710 1.7727 63.15 -0.2492 0.0931 0.3422 692.4617 0.147830 -309.685045 -309.678039 -309.677095 -309.715562 26.607 -1592.055594 -1602.768428 -1612.252599 -1480.204625 3218 gdb_3219 CC1C2OC2C1O 3.49249 3.227650 2.235560 1.8625 55.89 -0.2503 0.0766 0.3269 642.2790 0.124718 -345.612640 -345.606036 -345.605092 -345.642905 24.942 -1410.287572 -1419.474931 -1427.773110 -1311.393409 3219 gdb_3220 OC1C2CC2C1O 3.67250 3.110950 2.268340 2.2301 55.60 -0.2554 0.0656 0.3210 631.0059 0.125628 -345.616998 -345.610505 -345.609561 -345.647062 25.030 -1413.022256 -1422.279269 -1430.577448 -1314.001963 3220 gdb_3221 OC1C2NC2C1O 3.46848 3.346200 2.290640 3.5606 52.37 -0.2355 0.0622 0.2977 613.3968 0.114207 -361.656187 -361.649790 -361.648845 -361.686542 24.217 -1289.009535 -1297.437608 -1305.142164 -1196.549221 3221 gdb_3222 OC1C2OC2C1O 3.50209 3.399570 2.302340 2.1889 48.73 -0.2449 0.0556 0.3005 597.8613 0.101073 -381.536295 -381.529830 -381.528886 -381.567198 23.670 -1226.047164 -1233.544015 -1240.656202 -1140.668290 3222 gdb_3223 CC12CC1C1CC21 4.98408 2.610120 2.249750 0.3712 67.13 -0.2032 0.0901 0.2933 671.2039 0.148777 -272.514475 -272.508201 -272.507257 -272.543961 25.545 -1621.697237 -1632.870034 -1642.354205 -1509.455329 3223 gdb_3224 CC12CC1C1CN21 4.93408 2.777300 2.352810 1.3658 63.88 -0.2164 0.0757 0.2921 639.8590 0.137022 -288.555332 -288.549165 -288.548221 -288.584766 24.701 -1498.731200 -1509.081961 -1517.973136 -1392.834037 3224 gdb_3225 CC12CC1C1NC21 5.11332 2.653690 2.294430 1.6661 63.81 -0.2027 0.0828 0.2855 647.7511 0.137174 -288.554600 -288.548456 -288.547512 -288.584003 24.783 -1498.271864 -1508.637058 -1517.528233 -1392.355247 3225 gdb_3226 CC12CC1C1OC21 5.18851 2.682920 2.320030 1.9413 59.75 -0.2259 0.0670 0.2930 629.4761 0.124496 -308.439671 -308.433621 -308.432676 -308.469047 24.010 -1438.423820 -1447.959447 -1456.256999 -1339.227825 3226 gdb_3227 CC12CC1N1CC21 5.20034 2.651240 2.278400 1.6274 63.68 -0.2167 0.0743 0.2909 649.6229 0.137185 -288.552886 -288.546743 -288.545799 -288.582309 24.580 -1497.196313 -1507.562135 -1516.453310 -1391.292247 3227 gdb_3228 CC12CN1C1CC21 5.17681 2.715350 2.323010 1.5344 63.58 -0.2160 0.0775 0.2935 642.5024 0.137042 -288.555445 -288.549299 -288.548355 -288.584842 24.701 -1498.802109 -1509.166048 -1518.057223 -1392.881727 3228 gdb_3229 CC12NC1C1CC21 5.23354 2.633990 2.298520 1.7787 63.83 -0.2014 0.0833 0.2846 648.5009 0.137183 -288.557016 -288.550883 -288.549938 -288.586398 24.787 -1499.787926 -1510.160022 -1519.050569 -1393.858131 3229 gdb_3230 CC12NC1C1NC21 5.34175 2.662840 2.311430 2.9546 60.64 -0.1972 0.0741 0.2714 630.6225 0.125269 -304.586424 -304.580370 -304.579425 -304.615778 24.154 -1369.637539 -1379.170028 -1387.467580 -1270.067548 3230 gdb_3231 CC12NC1C1OC21 5.42525 2.693890 2.336840 3.4609 56.56 -0.2172 0.0596 0.2769 612.3895 0.112643 -324.471313 -324.465359 -324.464415 -324.500637 23.345 -1309.675289 -1318.381976 -1326.087159 -1216.824037 3231 gdb_3232 CC12OC1C1CC21 5.40373 2.656790 2.330020 1.8898 59.89 -0.2262 0.0691 0.2953 631.0308 0.124448 -308.444609 -308.438550 -308.437606 -308.473978 24.103 -1441.522460 -1451.052439 -1459.350618 -1342.322072 3232 gdb_3233 CC12OC1C1NC21 5.53508 2.682770 2.340240 3.3066 56.68 -0.2193 0.0611 0.2803 613.7265 0.112613 -324.473847 -324.467877 -324.466933 -324.503185 23.424 -1311.265397 -1319.962044 -1327.667227 -1218.422930 3233 gdb_3234 CC12OC1C1OC21 5.62921 2.712150 2.363200 3.2974 52.71 -0.2477 0.0460 0.2936 596.0315 0.099958 -344.357220 -344.351352 -344.350408 -344.386523 22.618 -1250.351843 -1258.223943 -1265.336130 -1164.224978 3234 gdb_3235 OC12CC1C1CC21 5.13446 2.664140 2.304600 1.0861 59.71 -0.2091 0.0797 0.2888 626.0347 0.124966 -308.435951 -308.429961 -308.429017 -308.465153 24.473 -1436.089487 -1445.662764 -1453.960943 -1336.784305 3235 gdb_3236 OC12CC1C1NC21 5.26706 2.709090 2.350600 1.0454 56.37 -0.2087 0.0730 0.2817 602.8075 0.113516 -324.475651 -324.469832 -324.468888 -324.504724 23.626 -1312.397423 -1321.188824 -1328.894007 -1219.388666 3236 gdb_3237 OC12CC1C1OC21 5.34188 2.742100 2.378500 0.9706 52.35 -0.2323 0.0608 0.2932 584.4690 0.100856 -344.360007 -344.354299 -344.353354 -344.389026 22.833 -1252.100711 -1260.073213 -1267.184772 -1165.795633 3237 gdb_3238 OC12CC1N1CC21 5.35737 2.710720 2.336450 2.6057 56.36 -0.2210 0.0688 0.2898 604.2059 0.113322 -324.473588 -324.467734 -324.466790 -324.502715 23.505 -1311.102872 -1319.872310 -1327.577493 -1218.128001 3238 gdb_3239 C1CC1CC2CC2 7.76369 1.269600 1.251070 0.0735 71.66 -0.2660 0.0981 0.3641 1028.8269 0.172256 -273.758273 -273.750869 -273.749925 -273.790113 27.864 -1774.340056 -1786.580874 -1797.251037 -1650.204343 3239 gdb_3240 C(C1CC1)C1CO1 7.13889 1.496150 1.365450 1.6933 64.19 -0.2588 0.0985 0.3573 911.6136 0.148290 -309.680487 -309.673330 -309.672386 -309.712245 26.114 -1589.195408 -1599.813488 -1609.297659 -1478.123177 3240 gdb_3241 C1CC1CN2CC2 8.01379 1.354110 1.329620 1.0336 68.84 -0.2292 0.0928 0.3220 967.1248 0.160498 -289.791234 -289.784015 -289.783071 -289.822918 26.764 -1646.419209 -1657.886936 -1667.964103 -1528.562978 3241 gdb_3242 C(C1CN1)N1CC1 7.50121 1.518780 1.385940 2.2583 64.89 -0.2374 0.0691 0.3065 896.8256 0.149290 -305.831035 -305.823995 -305.823051 -305.862478 25.799 -1522.790523 -1533.481394 -1542.965565 -1411.160437 3242 gdb_3243 C(C1CO1)C1CO1 8.96094 1.346530 1.315330 2.2964 57.57 -0.2668 0.0872 0.3540 916.9499 0.124314 -345.603479 -345.596551 -345.595606 -345.635135 24.388 -1404.538962 -1413.523008 -1421.820560 -1306.517664 3243 gdb_3244 C(C1CO1)N1CC1 7.56940 1.580100 1.436380 1.6700 61.32 -0.2354 0.0935 0.3289 859.7628 0.136686 -325.714161 -325.707257 -325.706313 -325.745466 24.984 -1461.721975 -1471.609634 -1480.500809 -1356.742856 3244 gdb_3245 C1CC1OC2CC2 8.23466 1.424160 1.399100 1.0107 65.17 -0.2400 0.0960 0.3360 923.0521 0.147725 -309.674575 -309.667457 -309.666512 -309.706080 26.543 -1585.485575 -1596.128127 -1605.611671 -1474.254584 3245 gdb_3246 C1CC11CC2CC12 5.67677 2.306700 2.087290 0.2813 68.14 -0.2413 0.0996 0.3409 696.5879 0.149503 -272.536448 -272.530323 -272.529379 -272.566006 24.752 -1635.485492 -1646.751788 -1656.235959 -1523.288765 3246 gdb_3247 C1CC11CC2NC12 5.84072 2.323720 2.102280 1.6272 64.85 -0.2232 0.0845 0.3077 677.5094 0.138058 -288.573110 -288.567110 -288.566166 -288.602586 24.005 -1509.887055 -1520.342610 -1529.233785 -1404.016247 3247 gdb_3248 C1CC11CC2OC12 5.95067 2.337970 2.117000 1.8479 60.81 -0.2488 0.0873 0.3361 660.0440 0.125282 -308.457113 -308.451203 -308.450259 -308.486567 23.262 -1449.368832 -1458.992310 -1467.290490 -1350.221783 3248 gdb_3249 C1C2N1CC21CC1 6.02706 2.291390 2.107200 1.5928 64.43 -0.2255 0.0800 0.3055 677.7337 0.137931 -288.573089 -288.567103 -288.566159 -288.602558 23.807 -1509.873878 -1520.338218 -1529.229393 -1403.998677 3249 gdb_3250 C1CC11OC2CC12 6.20100 2.373570 2.193600 1.5784 61.05 -0.2252 0.0797 0.3049 651.4974 0.125002 -308.452306 -308.446418 -308.445474 -308.481637 23.486 -1446.352397 -1455.989680 -1464.287859 -1347.128164 3250 gdb_3251 C1NC11CC2NC12 6.01815 2.347290 2.117890 2.1715 61.24 -0.2300 0.0750 0.3049 656.0406 0.126762 -304.614300 -304.608457 -304.607513 -304.643672 23.127 -1387.129980 -1396.794873 -1405.093052 -1287.571284 3251 gdb_3252 C1NC11CC2OC12 6.12748 2.364100 2.133360 1.1681 57.27 -0.2440 0.0748 0.3189 638.4985 0.113999 -324.497671 -324.491922 -324.490978 -324.527013 22.367 -1326.215171 -1335.050498 -1342.755681 -1233.375215 3252 gdb_3253 C1NC11CN2CC12 6.22200 2.316800 2.123140 2.2516 60.92 -0.2246 0.0704 0.2950 656.1917 0.126704 -304.614169 -304.608359 -304.607415 -304.643505 22.879 -1387.047776 -1396.733378 -1405.031557 -1287.466490 3253 gdb_3254 C1C2CC3(CO3)C12 6.00353 2.366750 2.131430 2.0118 60.79 -0.2577 0.0820 0.3398 655.9084 0.125608 -308.463553 -308.457705 -308.456761 -308.492955 23.043 -1453.409990 -1463.072374 -1471.370553 -1354.230310 3254 gdb_3255 C1OC11CC2NC12 6.19385 2.363330 2.127480 1.5242 57.35 -0.2358 0.0702 0.3059 639.4105 0.113992 -324.497693 -324.491951 -324.491007 -324.527017 22.394 -1326.228976 -1335.068696 -1342.773879 -1233.377725 3255 gdb_3256 C1OC11CC2OC12 6.30027 2.381800 2.144200 0.5434 53.41 -0.2559 0.0723 0.3282 621.8216 0.101225 -344.380260 -344.374613 -344.373669 -344.409553 21.628 -1264.809650 -1272.820430 -1279.932617 -1178.676510 3256 gdb_3257 C1OC11CN2CC12 6.41807 2.331870 2.132360 2.4220 57.19 -0.2378 0.0753 0.3132 639.7422 0.113892 -324.496997 -324.491289 -324.490345 -324.526281 22.153 -1325.792230 -1334.653285 -1342.358468 -1232.915878 3257 gdb_3258 C1C=CC=CC=C1 3.68971 3.680830 2.016510 0.2872 70.89 -0.2140 -0.0290 0.1850 652.0585 0.127757 -271.401725 -271.395977 -271.395033 -271.430862 22.895 -1551.288217 -1561.013979 -1569.312158 -1452.198271 3258 gdb_3259 C1CC=CC=CC1 3.41140 3.291540 1.786930 0.6540 72.85 -0.2097 -0.0196 0.1902 731.1849 0.151159 -272.600604 -272.594192 -272.593248 -272.631206 24.671 -1675.743959 -1686.830161 -1696.314332 -1564.202352 3259 gdb_3260 C1C=CC=CCO1 3.64521 3.490060 1.895140 1.0522 65.87 -0.2183 -0.0285 0.1898 673.7721 0.126853 -308.514570 -308.508412 -308.507468 -308.544942 23.146 -1485.423617 -1494.891473 -1503.189652 -1386.852621 3260 gdb_3261 C1CC=CCC=C1 3.36984 3.280500 1.775970 0.0455 70.90 -0.2308 0.0243 0.2550 736.4051 0.150639 -272.591906 -272.585348 -272.584404 -272.622713 24.940 -1670.285886 -1681.280471 -1690.764642 -1558.872918 3261 gdb_3262 C1C=CCOC=N1 3.66811 3.555420 1.882560 1.9430 60.29 -0.2445 0.0110 0.2555 660.1541 0.115028 -324.570906 -324.564650 -324.563706 -324.601415 22.510 -1372.170793 -1380.687972 -1388.393155 -1280.063139 3262 gdb_3263 C1COCCC=C1 3.36273 3.288310 1.812740 0.9605 65.78 -0.2326 0.0203 0.2529 722.7480 0.150653 -309.720734 -309.714274 -309.713329 -309.751010 24.770 -1614.450763 -1625.506216 -1634.989760 -1502.448564 3263 gdb_3264 C1CCC=CCC1 3.17121 3.135170 1.747760 0.2821 72.17 -0.2334 0.0242 0.2576 773.2471 0.174551 -273.802095 -273.795337 -273.794393 -273.832657 26.414 -1801.838755 -1814.484944 -1825.155107 -1676.901086 3264 gdb_3265 C1CCOC=NC1 3.45271 3.373070 1.850000 2.2758 61.91 -0.2388 0.0222 0.2609 696.4438 0.139349 -325.784473 -325.778110 -325.777166 -325.814814 23.752 -1505.843387 -1516.070529 -1524.961704 -1400.259351 3265 gdb_3266 C1COCOC=N1 3.67442 3.591910 1.955860 1.4732 54.72 -0.2473 0.0129 0.2602 640.4185 0.115789 -361.709769 -361.703805 -361.702860 -361.739673 21.891 -1322.632722 -1331.332507 -1339.037063 -1229.889402 3266 gdb_3267 C1CC=CCOC1 3.41786 3.210340 1.792600 1.2578 65.92 -0.2414 0.0209 0.2622 727.9070 0.150440 -309.718312 -309.711765 -309.710820 -309.748924 24.810 -1612.930936 -1623.931796 -1633.415340 -1501.139580 3267 gdb_3268 C1C=CCOCO1 3.67798 3.353850 1.878180 2.1008 58.98 -0.2477 0.0154 0.2630 674.6233 0.126692 -345.641848 -345.635625 -345.634680 -345.672046 23.063 -1428.615855 -1438.042295 -1446.339847 -1329.679648 3268 gdb_3269 C1CCCCCC1 3.10332 2.839810 1.699470 0.0016 73.41 -0.2965 0.0793 0.3757 820.4532 0.198509 -275.007113 -275.000051 -274.999107 -275.037827 27.867 -1930.146775 -1944.379307 -1956.235462 -1791.933526 3269 gdb_3270 C1CCCOCC1 3.30587 3.008150 1.803950 1.2070 67.02 -0.2417 0.0826 0.3242 759.3113 0.174453 -310.927566 -310.920789 -310.919845 -310.958017 26.296 -1743.897084 -1756.530723 -1767.200886 -1618.633738 3270 gdb_3271 C1CCOCOC1 3.54136 3.194030 1.923690 0.9991 60.36 -0.2472 0.0960 0.3432 698.7796 0.150839 -346.855968 -346.849566 -346.848622 -346.885991 24.553 -1562.635462 -1573.726684 -1583.210855 -1450.218480 3271 gdb_3272 C1COCCOC1 3.55986 3.034330 1.847260 0.9774 60.26 -0.2436 0.0839 0.3276 712.4139 0.150141 -346.842403 -346.835695 -346.834751 -346.873580 24.847 -1554.123302 -1565.022506 -1574.506677 -1442.430465 3272 gdb_3273 N=C1NC2COC12 5.64210 2.669780 2.147130 4.0159 55.73 -0.2367 0.0148 0.2515 612.2249 0.103431 -340.590431 -340.584778 -340.583834 -340.619779 21.441 -1235.818735 -1243.825122 -1250.937309 -1149.359917 3273 gdb_3274 N=C1OC2CCC12 5.63730 2.583490 2.112620 2.7501 58.21 -0.2587 0.0257 0.2844 635.8484 0.115160 -324.559733 -324.554024 -324.553080 -324.589253 21.796 -1365.159635 -1374.020062 -1381.725245 -1272.431375 3274 gdb_3275 N=C1OC2CNC12 5.95197 2.601870 2.122620 3.5174 54.85 -0.2383 0.0170 0.2553 616.8234 0.103610 -340.591587 -340.585985 -340.585041 -340.620934 21.251 -1236.544135 -1244.582525 -1251.694712 -1150.084690 3275 gdb_3276 N=C1OC2COC12 5.95174 2.671580 2.170120 3.0496 51.45 -0.2644 0.0005 0.2649 595.0988 0.091173 -360.472117 -360.466709 -360.465765 -360.501342 20.105 -1173.846573 -1181.118148 -1187.637339 -1094.048136 3276 gdb_3277 O=C1CC2CCC12 5.16742 2.510510 2.011180 2.8976 60.63 -0.2371 -0.0190 0.2181 666.4170 0.125672 -308.510840 -308.504739 -308.503795 -308.541100 23.079 -1483.083009 -1492.586632 -1500.884811 -1384.441731 3277 gdb_3278 O=C1CC2CCN12 5.03828 2.813380 2.149770 3.6373 57.25 -0.2399 -0.0025 0.2374 623.8832 0.114909 -324.565306 -324.559537 -324.558593 -324.594878 21.805 -1368.656742 -1377.479519 -1385.184702 -1275.961113 3278 gdb_3279 O=C1CC2COC12 5.47177 2.598960 2.079660 3.6410 53.79 -0.2364 -0.0366 0.1998 623.1584 0.101910 -344.425700 -344.419918 -344.418974 -344.455472 21.343 -1293.323659 -1301.249726 -1308.361913 -1207.491096 3279 gdb_3280 O=C1CC2OCC12 5.49452 2.567830 2.072080 1.9615 53.68 -0.2494 -0.0310 0.2184 622.9238 0.101800 -344.430692 -344.424922 -344.423977 -344.460450 21.393 -1296.456184 -1304.389781 -1311.501340 -1210.614836 3280 gdb_3281 O=C1CN2CCC12 5.30661 2.595580 2.062300 2.0233 57.07 -0.2343 -0.0308 0.2035 640.4692 0.114101 -324.542706 -324.536795 -324.535851 -324.572674 22.067 -1354.475039 -1363.208709 -1370.913892 -1262.027903 3281 gdb_3282 O=C1NC2CCC12 5.44722 2.574330 2.097190 3.7250 57.35 -0.2428 0.0286 0.2714 635.9149 0.115405 -324.582824 -324.577036 -324.576092 -324.612389 22.089 -1379.649445 -1388.460299 -1396.165482 -1286.949423 3282 gdb_3283 O=C1NC2COC12 5.76730 2.657340 2.152880 4.3788 50.58 -0.2423 0.0058 0.2481 595.5790 0.091443 -360.495788 -360.490293 -360.489349 -360.525069 20.411 -1188.700339 -1195.917320 -1202.436511 -1108.937042 3283 gdb_3284 O=C1OC2CCC12 5.69921 2.598640 2.131690 4.1722 53.09 -0.2719 0.0076 0.2795 617.0056 0.103212 -344.464270 -344.458732 -344.457788 -344.493679 20.740 -1317.526682 -1325.605860 -1332.718047 -1231.466332 3284 gdb_3285 O=C1OC2CNC12 5.97874 2.626450 2.147910 4.9712 49.65 -0.2430 -0.0004 0.2426 597.2469 0.091642 -360.495540 -360.490100 -360.489155 -360.524794 20.221 -1188.544717 -1195.796211 -1202.314774 -1108.764477 3285 gdb_3286 O=C1OC2COC12 5.99381 2.689680 2.192540 4.0174 46.31 -0.2661 -0.0177 0.2484 576.5072 0.079194 -380.374978 -380.369729 -380.368784 -380.404115 19.082 -1125.161915 -1131.644711 -1137.570278 -1052.045821 3286 gdb_3287 CC1CC2CCC12 4.58166 2.386710 1.974690 0.1661 70.40 -0.2607 0.0829 0.3436 746.3416 0.173004 -273.761356 -273.754552 -273.753608 -273.792022 26.557 -1776.274666 -1788.891990 -1799.562153 -1651.402258 3287 gdb_3288 CC1CC2COC12 4.53168 2.644870 2.130720 1.6825 63.36 -0.2396 0.0742 0.3138 684.7706 0.149365 -309.685960 -309.679486 -309.678542 -309.716218 24.720 -1592.629765 -1603.676433 -1613.160604 -1480.616271 3288 gdb_3289 CC1CC2OCC12 4.50110 2.572130 2.114090 1.8353 63.16 -0.2378 0.0788 0.3165 689.8569 0.149291 -309.683901 -309.677402 -309.676457 -309.714376 24.781 -1591.337724 -1602.368704 -1611.852248 -1479.460399 3289 gdb_3290 CC1OC2CCC12 4.57025 2.595300 2.161760 1.6405 63.39 -0.2361 0.0824 0.3186 685.2513 0.149145 -309.689111 -309.682621 -309.681677 -309.719443 24.932 -1594.607046 -1605.643674 -1615.127845 -1482.639987 3290 gdb_3291 CC1OC2COC12 4.68294 2.795320 2.281580 1.1168 56.46 -0.2455 0.0619 0.3075 632.7930 0.125345 -345.610758 -345.604577 -345.603633 -345.640676 23.170 -1409.106600 -1418.559396 -1426.857575 -1309.994691 3291 gdb_3292 CN1CC2OCC12 5.82613 2.360250 1.941260 2.0956 61.15 -0.2122 0.0744 0.2866 695.9037 0.137200 -325.717105 -325.710683 -325.709739 -325.747269 24.011 -1463.569361 -1473.759480 -1482.650655 -1357.874255 3292 gdb_3293 OC1CC2CCC12 4.63868 2.522170 2.061150 1.3256 63.25 -0.2489 0.0725 0.3214 689.8311 0.149584 -309.687401 -309.680887 -309.679943 -309.717694 25.295 -1593.534005 -1604.555573 -1614.039744 -1481.542474 3293 gdb_3294 OC1CC2COC12 4.82682 2.637390 2.132910 2.9561 56.51 -0.2406 0.0588 0.2994 647.1013 0.125642 -345.605421 -345.599130 -345.598185 -345.635634 23.566 -1405.757584 -1415.141354 -1423.438906 -1306.830791 3294 gdb_3295 OC1CC2OCC12 4.44392 2.761940 2.253870 1.0770 55.82 -0.2468 0.0651 0.3119 631.1561 0.125748 -345.609374 -345.603122 -345.602178 -345.640064 23.498 -1408.238128 -1417.646370 -1425.944549 -1309.610655 3295 gdb_3296 OC1CN2CCC12 4.65397 2.665290 2.154050 1.5127 59.65 -0.2097 0.0599 0.2697 657.5896 0.138048 -325.720699 -325.714314 -325.713370 -325.751034 24.264 -1465.824628 -1476.037965 -1484.929140 -1360.236827 3296 gdb_3297 C#CC1CC2CC12 5.77597 2.118390 1.876360 0.8713 66.18 -0.2541 0.0496 0.3037 713.3266 0.125253 -271.316922 -271.310553 -271.309609 -271.346906 24.758 -1498.073571 -1507.409650 -1515.707829 -1399.515125 3297 gdb_3298 C#CC1CC2CN12 5.86396 2.247360 1.960600 1.6288 62.71 -0.2358 0.0288 0.2647 676.5342 0.113597 -287.353313 -287.347094 -287.346150 -287.383122 23.853 -1372.305080 -1380.846105 -1388.551288 -1280.014194 3298 gdb_3299 C#CC1CC2NC12 6.03237 2.113670 1.875420 2.1816 63.19 -0.2318 0.0504 0.2822 698.9296 0.113731 -287.353473 -287.347227 -287.346283 -287.383370 24.035 -1372.405481 -1380.929563 -1388.634746 -1280.169816 3299 gdb_3300 C#CC1CC2OC12 6.14629 2.143570 1.904920 2.0431 59.34 -0.2502 0.0427 0.2929 678.4733 0.100864 -307.237456 -307.231294 -307.230350 -307.267343 23.294 -1311.874708 -1319.562948 -1326.675135 -1226.370332 3300 gdb_3301 C#CC1OC2CC12 6.21661 2.178130 1.950520 1.7893 59.01 -0.2400 0.0194 0.2595 670.2103 0.100897 -307.229313 -307.223210 -307.222265 -307.259085 23.254 -1306.764902 -1314.490165 -1321.601725 -1221.188362 3301 gdb_3302 N#CC1CC2CC12 5.79725 2.152870 1.903790 4.2670 60.90 -0.2823 0.0287 0.3110 687.5431 0.115116 -287.425634 -287.419648 -287.418704 -287.455431 22.590 -1417.687158 -1426.374393 -1434.079576 -1325.388742 3302 gdb_3303 N#CC1CC2CN12 5.87758 2.288410 1.992990 3.8892 57.43 -0.2588 0.0065 0.2653 651.1199 0.103318 -303.459637 -303.453774 -303.452830 -303.489280 21.779 -1290.420175 -1298.295413 -1305.407600 -1204.402497 3303 gdb_3304 N#CC1CC2NC12 6.03927 2.158390 1.910460 5.5166 57.92 -0.2509 0.0291 0.2800 671.3095 0.103559 -303.462115 -303.456254 -303.455309 -303.491814 21.876 -1291.975143 -1299.851636 -1306.963195 -1205.992604 3304 gdb_3305 N#CC1CC2OC12 6.16472 2.184230 1.936990 5.0994 54.15 -0.2789 0.0204 0.2993 652.1015 0.090689 -323.344889 -323.339112 -323.338168 -323.374574 21.132 -1230.685711 -1237.726362 -1244.245553 -1151.431952 3305 gdb_3306 N#CC1CN2CC12 6.20498 2.120700 1.910250 2.4854 57.25 -0.2605 0.0167 0.2772 670.6073 0.103509 -303.460433 -303.454586 -303.453642 -303.490149 21.647 -1290.919672 -1298.804951 -1305.917138 -1204.947802 3306 gdb_3307 N#CC1NC2CC12 6.13587 2.149640 1.909910 4.9681 57.44 -0.2389 0.0147 0.2536 671.5037 0.103358 -303.454720 -303.448834 -303.447890 -303.484426 22.104 -1287.334713 -1295.195519 -1302.307706 -1201.356568 3307 gdb_3308 N#CC1OC2CC12 6.22610 2.220050 1.983490 4.3914 53.83 -0.2649 -0.0032 0.2617 644.3032 0.090567 -323.334482 -323.328732 -323.327787 -323.364076 21.212 -1224.155225 -1231.212819 -1237.731382 -1144.844362 3308 gdb_3309 O=CC1CC2CC12 5.17914 2.245540 2.095020 2.7354 60.65 -0.2393 -0.0184 0.2209 674.8847 0.125221 -308.495275 -308.488933 -308.487989 -308.525721 23.516 -1473.315831 -1482.668225 -1490.966404 -1374.791270 3309 gdb_3310 O=CC1CC2CN12 5.45220 2.291050 2.092530 1.5593 56.94 -0.2453 -0.0330 0.2122 653.8441 0.113436 -324.530742 -324.524486 -324.523542 -324.561248 22.707 -1346.967521 -1355.484701 -1363.189884 -1254.857985 3310 gdb_3311 O=CC1CC2NC12 6.45468 1.927750 1.732070 4.0016 57.91 -0.2275 -0.0192 0.2082 723.9071 0.113865 -324.532283 -324.526042 -324.525098 -324.562727 22.878 -1347.934513 -1356.461105 -1364.166288 -1255.786071 3311 gdb_3312 O=CC1CC2OC12 6.58125 1.948690 1.751960 3.1831 54.12 -0.2437 -0.0274 0.2163 704.1266 0.100985 -344.415609 -344.409456 -344.408512 -344.446015 22.135 -1286.991466 -1294.684726 -1301.796913 -1201.556743 3312 gdb_3313 O=CC1CN2CC12 5.50326 2.211700 2.103700 2.0513 57.12 -0.2383 -0.0285 0.2098 657.8202 0.113629 -324.531139 -324.524923 -324.523979 -324.561569 22.567 -1347.216642 -1355.758922 -1363.464105 -1255.059416 3313 gdb_3314 O=CC1OC2CC12 6.45407 2.015350 1.809300 2.9334 53.80 -0.2513 -0.0385 0.2128 693.1507 0.100749 -344.406447 -344.400275 -344.399331 -344.436909 22.272 -1281.242229 -1288.923566 -1296.035753 -1195.842646 3314 gdb_3315 O=CN1CC2CC12 6.80392 2.032410 1.816900 4.1059 59.14 -0.2355 0.0233 0.2588 701.8646 0.114358 -324.557693 -324.551601 -324.550657 -324.587834 22.436 -1363.879516 -1372.499607 -1380.204790 -1271.540939 3315 gdb_3316 CN=C1OC2CC12 7.95729 1.941110 1.741870 2.1361 60.78 -0.2492 0.0232 0.2724 737.2831 0.113260 -324.538807 -324.532321 -324.531377 -324.569272 23.519 -1352.028381 -1360.401234 -1368.106417 -1259.893117 3316 gdb_3317 CCC1CC2CC12 5.83126 1.785240 1.614620 0.2476 70.65 -0.2490 0.0901 0.3391 851.1870 0.172426 -273.758980 -273.751839 -273.750894 -273.789971 27.427 -1774.783705 -1787.189558 -1797.859093 -1650.115237 3317 gdb_3318 CCC1CC2OC12 5.98608 1.850410 1.671390 1.7620 63.49 -0.2495 0.0885 0.3380 801.7565 0.148240 -309.682445 -309.675545 -309.674601 -309.713276 25.884 -1590.424071 -1601.203420 -1610.687591 -1478.770139 3318 gdb_3319 CCC1OC2CC12 6.19942 1.886200 1.729270 1.5634 63.72 -0.2320 0.0879 0.3199 790.3150 0.148256 -309.678068 -309.671194 -309.670250 -309.708832 25.961 -1587.677464 -1598.473128 -1607.957300 -1475.981489 3319 gdb_3320 COC1CC2CC12 6.06086 1.959390 1.759630 1.0901 64.25 -0.2428 0.0861 0.3289 773.7766 0.148655 -309.676719 -309.669850 -309.668906 -309.707505 25.669 -1586.830954 -1597.629756 -1607.113927 -1475.148785 3320 gdb_3321 COC1CC2NC12 6.32762 1.948510 1.748710 2.1321 61.10 -0.2278 0.0798 0.3075 760.7166 0.137056 -325.711441 -325.704681 -325.703737 -325.742190 24.957 -1460.015150 -1469.993171 -1478.884346 -1354.687137 3321 gdb_3322 COC1CC2OC12 6.44928 1.965860 1.764090 2.6981 57.17 -0.2488 0.0782 0.3270 741.3580 0.124210 -345.595084 -345.588404 -345.587460 -345.625830 24.217 -1399.271024 -1408.410693 -1416.708872 -1300.678692 3322 gdb_3323 COC1CN2CC12 6.43039 1.941040 1.766720 1.6101 60.57 -0.2336 0.0728 0.3064 756.1055 0.137081 -325.712603 -325.705857 -325.704912 -325.743374 24.728 -1460.744316 -1470.731121 -1479.621669 -1355.430108 3323 gdb_3324 OCC1CC2CC12 6.01715 1.820110 1.642990 1.1774 63.61 -0.2509 0.0791 0.3300 796.4095 0.149039 -309.679242 -309.672320 -309.671376 -309.710085 26.134 -1588.414159 -1599.179704 -1608.663875 -1476.767758 3324 gdb_3325 OCC1CC2CN12 5.38134 2.118130 1.792280 2.4251 59.69 -0.2400 0.0706 0.3106 731.7170 0.137909 -325.718957 -325.712366 -325.711421 -325.749432 24.962 -1464.731508 -1474.815577 -1483.706125 -1359.231557 3325 gdb_3326 OCC1CC2NC12 6.07731 1.870820 1.686250 1.4391 60.34 -0.2261 0.0820 0.3082 767.2757 0.137696 -325.718488 -325.711711 -325.710766 -325.749210 25.348 -1464.437206 -1474.404559 -1483.295107 -1359.092250 3326 gdb_3327 OCC1CC2OC12 6.16407 1.895930 1.708870 0.8610 56.45 -0.2522 0.0766 0.3287 745.5657 0.124842 -345.602645 -345.595960 -345.595016 -345.633338 24.599 -1404.015619 -1413.152151 -1421.450330 -1305.390030 3327 gdb_3328 OCC1CN2CC12 6.38394 1.805980 1.649780 2.6465 59.83 -0.2311 0.0713 0.3024 778.0691 0.137609 -325.715957 -325.709188 -325.708244 -325.746759 25.107 -1462.848981 -1472.821354 -1481.712529 -1357.554226 3328 gdb_3329 OCC1OC2CC12 6.29452 1.956040 1.793040 2.5552 56.26 -0.2443 0.0676 0.3119 728.0960 0.125421 -345.599154 -345.592741 -345.591796 -345.629473 24.260 -1401.824986 -1411.132199 -1419.429751 -1302.964708 3329 gdb_3330 C1C2CC=CCC12 3.93521 3.240340 2.140390 0.2635 68.36 -0.2339 0.0323 0.2662 666.1090 0.151278 -272.588370 -272.582411 -272.581467 -272.617854 23.938 -1668.067014 -1679.437477 -1688.921648 -1555.823852 3330 gdb_3331 C1C2CN=COC12 4.41570 3.427680 2.261000 2.0687 56.89 -0.2448 0.0288 0.2736 595.9176 0.116021 -324.569596 -324.564018 -324.563074 -324.598961 21.319 -1371.348756 -1380.291387 -1387.996570 -1278.523232 3331 gdb_3332 C1C=CCC2OC12 4.08064 3.387030 2.164660 1.7753 61.30 -0.2427 0.0270 0.2697 629.5675 0.127096 -308.516378 -308.510652 -308.509708 -308.545741 22.342 -1486.558153 -1496.297093 -1504.595272 -1387.354001 3332 gdb_3333 C1C2CCC=CC12 4.03519 3.180940 2.182940 0.3615 68.45 -0.2209 0.0256 0.2465 660.6697 0.151545 -272.588302 -272.582429 -272.581485 -272.617557 23.936 -1668.024344 -1679.448772 -1688.932943 -1555.637482 3333 gdb_3334 C1C2COC=NC12 4.41232 3.452190 2.337740 2.1283 57.21 -0.2332 0.0193 0.2525 587.3824 0.116209 -324.571081 -324.565527 -324.564583 -324.600322 21.259 -1372.280607 -1381.238298 -1388.943481 -1279.377272 3334 gdb_3335 C1C2OCC=CC12 4.22124 3.392830 2.287830 1.0772 61.38 -0.2195 0.0161 0.2356 612.3133 0.127035 -308.499978 -308.494276 -308.493332 -308.529167 22.627 -1476.267006 -1486.021006 -1494.319185 -1376.953666 3335 gdb_3336 C1CC2NC2C=C1 4.39510 3.071920 2.045480 1.5210 65.22 -0.2325 0.0173 0.2498 659.3462 0.139988 -288.625728 -288.619884 -288.618940 -288.655174 23.176 -1542.905324 -1553.458770 -1562.349945 -1437.015690 3336 gdb_3337 C1CC2OC2C=C1 4.12908 3.377860 2.258560 1.7624 61.07 -0.2386 0.0027 0.2413 617.9869 0.127322 -308.514390 -308.508741 -308.507797 -308.543530 22.359 -1485.310665 -1495.097923 -1503.396102 -1385.966578 3337 gdb_3338 C1C2CCCCC12 3.79131 2.963820 2.021940 0.1651 69.85 -0.2589 0.0837 0.3426 716.7892 0.175335 -273.791878 -273.785636 -273.784692 -273.821610 25.401 -1795.427496 -1808.397479 -1819.067642 -1669.968994 3338 gdb_3339 C1C2CCCOC12 3.96372 3.144190 2.114820 1.3176 62.71 -0.2232 0.0826 0.3058 667.0882 0.151039 -309.705858 -309.699808 -309.698863 -309.735499 24.068 -1605.115939 -1616.428671 -1625.912215 -1492.715272 3339 gdb_3340 C1C2CCOCC12 4.02485 3.127830 2.145010 1.3359 63.15 -0.2450 0.0851 0.3301 662.3742 0.151490 -309.710338 -309.704381 -309.703437 -309.739883 23.686 -1607.927179 -1619.298270 -1628.782441 -1495.466271 3340 gdb_3341 C1C2COCCN12 4.27867 3.124410 2.173050 1.3507 59.84 -0.2189 0.0780 0.2969 639.0353 0.139570 -325.739818 -325.733980 -325.733035 -325.769247 22.876 -1477.821973 -1488.378557 -1497.269104 -1371.665648 3341 gdb_3342 C1C2COCOC12 4.31165 3.229760 2.207250 1.7060 55.48 -0.2389 0.0752 0.3142 618.1807 0.127360 -345.627545 -345.621830 -345.620885 -345.656926 22.233 -1419.640594 -1429.385808 -1437.683360 -1320.191712 3342 gdb_3343 C1C2OCCOC12 4.19616 3.324540 2.209750 0.4014 56.33 -0.2282 0.0811 0.3093 618.5213 0.126679 -345.620593 -345.614769 -345.613825 -345.650061 22.633 -1415.278151 -1424.954967 -1433.253146 -1315.883863 3343 gdb_3344 C1CC2NC2CO1 4.12732 3.177610 2.147590 2.6160 60.01 -0.2407 0.0718 0.3125 644.3665 0.139997 -325.751822 -325.745995 -325.745050 -325.781272 22.899 -1485.354591 -1495.918078 -1504.808625 -1379.211444 3344 gdb_3345 C1CC2OC2CO1 4.15097 3.248820 2.197550 1.1028 56.06 -0.2517 0.0816 0.3333 621.6934 0.127246 -345.637570 -345.631836 -345.630892 -345.666945 22.179 -1425.931371 -1435.664663 -1443.962842 -1326.478725 3345 gdb_3346 C1CCC2OC2C1 3.85605 3.153260 2.101590 1.7664 62.87 -0.2570 0.0863 0.3433 671.1876 0.151252 -309.722894 -309.716893 -309.715949 -309.752474 23.783 -1615.806182 -1627.149662 -1636.633833 -1503.367237 3346 gdb_3347 C1CC2=CCCC12 5.32607 2.626550 1.941830 0.3901 70.63 -0.2207 0.0257 0.2464 697.5146 0.150774 -272.569586 -272.563644 -272.562700 -272.599063 23.760 -1656.279885 -1667.661016 -1677.145187 -1544.032330 3347 gdb_3348 C1CC2=CCOC12 5.57608 2.789400 2.067480 1.4778 63.53 -0.2261 0.0098 0.2359 642.3730 0.126710 -308.486071 -308.480360 -308.479416 -308.515392 22.194 -1467.540238 -1477.288590 -1485.586769 -1368.309730 3348 gdb_3349 C1OC2=NCCC12 5.69157 2.858550 2.074870 3.6718 57.59 -0.2479 0.0183 0.2662 621.3618 0.115969 -324.551432 -324.546003 -324.545059 -324.580464 21.010 -1359.950682 -1368.986812 -1376.691995 -1266.916198 3349 gdb_3350 C1OC2CCC=C12 5.60782 2.725060 2.011800 1.5291 62.88 -0.2364 0.0068 0.2431 650.6024 0.126944 -308.482454 -308.476776 -308.475832 -308.511729 22.110 -1465.270538 -1475.039598 -1483.337777 -1366.011164 3350 gdb_3351 C1CC2C=CCC12 4.70920 2.924930 2.204150 0.1540 68.34 -0.2333 0.0284 0.2618 655.5053 0.151198 -272.586248 -272.580455 -272.579511 -272.615671 23.235 -1666.735440 -1678.210070 -1687.694241 -1554.454000 3351 gdb_3352 C1CC2N=COC12 5.05043 3.201860 2.367380 1.6316 56.24 -0.2434 0.0202 0.2636 582.7238 0.116148 -324.579188 -324.573788 -324.572844 -324.608550 20.542 -1377.367822 -1386.422150 -1394.127333 -1284.540416 3352 gdb_3353 C1OC2C=CCC12 4.93198 3.033060 2.260270 1.9620 60.74 -0.2393 0.0121 0.2514 613.8288 0.127561 -308.507458 -308.501926 -308.500982 -308.536740 21.461 -1480.960773 -1490.821449 -1499.119629 -1381.705792 3353 gdb_3354 C1OC2CC=CC12 4.90407 3.080110 2.289520 1.5865 61.33 -0.2424 0.0190 0.2614 610.4357 0.127465 -308.509197 -308.503694 -308.502750 -308.538358 21.483 -1482.052011 -1491.930885 -1500.229064 -1382.721102 3354 gdb_3355 C1CC2CCCC12 4.15266 2.849060 2.197690 0.1229 69.60 -0.2791 0.0813 0.3604 693.2588 0.174935 -273.793804 -273.787610 -273.786665 -273.823765 24.855 -1796.636078 -1809.636182 -1820.305718 -1671.321276 3355 gdb_3356 C1CC2COCC12 4.45651 2.926160 2.275010 1.5043 62.84 -0.2478 0.0809 0.3287 648.7122 0.151225 -309.713440 -309.707473 -309.706529 -309.743542 23.050 -1609.873712 -1621.238527 -1630.722699 -1497.762327 3356 gdb_3357 C1CC2OCCC12 4.38181 2.975240 2.273550 1.4217 62.57 -0.2410 0.0792 0.3202 648.3037 0.151034 -309.716030 -309.710056 -309.709112 -309.745960 23.288 -1611.498960 -1622.859383 -1632.343554 -1499.279643 3357 gdb_3358 C1CC2OCOC12 4.63787 3.116520 2.365370 1.3699 55.45 -0.2539 0.0748 0.3287 602.7683 0.127117 -345.640969 -345.635252 -345.634308 -345.670726 21.671 -1428.064274 -1437.808234 -1446.106413 -1328.851336 3358 gdb_3359 C1OC2CCCC12 4.82683 2.736340 2.050680 1.8008 62.84 -0.2418 0.0799 0.3217 675.8271 0.151257 -309.714008 -309.708041 -309.707097 -309.743930 23.111 -1610.230137 -1621.594953 -1631.079124 -1498.005800 3359 gdb_3360 C1OC2CCOC12 4.58304 3.118620 2.378880 0.8175 55.74 -0.2493 0.0824 0.3317 601.5350 0.127402 -345.639354 -345.633745 -345.632801 -345.668723 21.504 -1427.050847 -1436.862578 -1445.160757 -1327.594436 3360 gdb_3361 C1OC2COCC12 5.14800 2.807540 2.130620 1.5944 55.73 -0.2517 0.0738 0.3256 628.3861 0.127483 -345.630685 -345.624966 -345.624022 -345.660445 21.364 -1421.610972 -1431.353677 -1439.651856 -1322.399916 3361 gdb_3362 CC1C2CC=CC12 4.16223 2.628320 2.532490 0.1820 68.23 -0.2226 0.0239 0.2465 660.1028 0.150086 -272.583285 -272.577007 -272.576063 -272.612962 24.896 -1664.876131 -1676.046419 -1685.530590 -1552.754078 3362 gdb_3363 CC1C2OC=NC12 4.54464 2.826640 2.748880 1.5316 56.05 -0.2404 0.0155 0.2559 587.4800 0.115004 -324.570823 -324.564927 -324.563983 -324.600436 22.070 -1372.118710 -1380.861792 -1388.566975 -1279.448808 3363 gdb_3364 OC1C2CC=CC12 4.23863 2.795590 2.685000 1.5547 60.78 -0.2241 0.0105 0.2346 605.0080 0.126718 -308.507517 -308.501684 -308.500739 -308.536745 23.375 -1480.997796 -1490.669592 -1498.967144 -1381.708930 3364 gdb_3365 OC1C2OC=NC12 4.63244 3.031360 2.927010 1.0961 48.93 -0.2445 0.0112 0.2557 534.4676 0.091236 -360.491873 -360.486181 -360.485237 -360.521353 20.837 -1186.243641 -1193.337003 -1199.856194 -1106.605219 3365 gdb_3366 CC1C2CCCC12 3.78397 2.472680 2.396210 0.1055 69.99 -0.2561 0.0816 0.3377 715.1205 0.173954 -273.788787 -273.781858 -273.780913 -273.819526 26.535 -1793.487865 -1806.026750 -1816.696286 -1668.661265 3366 gdb_3367 CC1C2CCOC12 4.28113 2.543090 2.396650 1.4292 63.14 -0.2325 0.0855 0.3180 671.7024 0.149928 -309.706892 -309.700356 -309.699412 -309.737153 24.848 -1605.764783 -1616.772546 -1626.256717 -1493.753172 3367 gdb_3368 CC1C2COCC12 4.00294 2.604310 2.592330 1.5097 63.28 -0.2432 0.0839 0.3270 657.5244 0.150344 -309.711438 -309.705034 -309.704090 -309.741359 24.648 -1608.617439 -1619.708033 -1629.192204 -1496.392474 3368 gdb_3369 CC1C2OCOC12 4.57111 2.647660 2.515800 1.1028 56.14 -0.2459 0.0922 0.3381 624.8042 0.125739 -345.627428 -345.621103 -345.620159 -345.657610 23.289 -1419.567175 -1428.929609 -1437.227788 -1320.620928 3369 gdb_3370 CN1C2COCC12 4.14135 2.756080 2.683830 0.6726 60.18 -0.2211 0.0921 0.3133 624.0958 0.138350 -325.743746 -325.737463 -325.736519 -325.773566 23.779 -1480.286828 -1490.564171 -1499.455346 -1374.375859 3370 gdb_3371 OC1C2CCCC12 3.83868 2.656630 2.580780 1.3047 62.84 -0.2440 0.0700 0.3140 654.6899 0.150701 -309.714859 -309.708461 -309.707516 -309.744759 25.055 -1610.764147 -1621.858506 -1631.342050 -1498.526005 3371 gdb_3372 OC1C2CCOC12 4.35567 2.740840 2.561140 1.8339 55.60 -0.2370 0.0763 0.3133 611.5821 0.126788 -345.631797 -345.625840 -345.624895 -345.661395 23.129 -1422.308762 -1431.902119 -1440.199671 -1322.996050 3372 gdb_3373 OC1C2COCC12 4.06803 2.791820 2.789340 2.1962 55.62 -0.2372 0.0733 0.3105 599.1207 0.127341 -345.636145 -345.630361 -345.629417 -345.665448 22.785 -1425.037171 -1434.739088 -1443.037267 -1325.539344 3373 gdb_3374 OC1C2OCOC12 4.70836 2.798170 2.628960 2.0945 48.74 -0.2358 0.0721 0.3079 572.5891 0.102463 -381.546975 -381.541197 -381.540253 -381.576442 21.706 -1232.748961 -1240.676909 -1247.789096 -1146.468983 3374 gdb_3375 C#CC1C2CCC12 5.10485 2.297370 2.097980 0.9170 66.34 -0.2419 0.0512 0.2931 679.9994 0.125337 -271.318448 -271.312110 -271.311165 -271.348321 24.690 -1499.031150 -1508.386681 -1516.684233 -1400.403050 3375 gdb_3376 C#CC1C2CCN12 5.32122 2.364230 2.157370 1.5269 62.80 -0.2312 0.0307 0.2619 652.2278 0.113723 -287.354343 -287.348169 -287.347224 -287.384054 23.755 -1372.951414 -1381.520677 -1389.225232 -1280.599032 3376 gdb_3377 C#CC1C2COC12 5.51533 2.320510 2.117450 1.8553 59.40 -0.2336 0.0469 0.2806 645.5901 0.101168 -307.230370 -307.224276 -307.223332 -307.260121 23.096 -1307.428179 -1315.159090 -1322.271277 -1221.838462 3377 gdb_3378 N#CC1C2CCC12 5.12334 2.347880 2.143700 4.2460 60.97 -0.2870 0.0317 0.3186 653.3466 0.115172 -287.426878 -287.420910 -287.419966 -287.456595 22.519 -1418.467779 -1427.166309 -1434.871492 -1326.119162 3378 gdb_3379 N#CC1C2CCN12 5.32935 2.423060 2.207890 3.2387 57.49 -0.2584 0.0084 0.2668 625.5682 0.103421 -303.460335 -303.454510 -303.453565 -303.489897 21.680 -1290.858177 -1298.757260 -1305.868819 -1204.789670 3379 gdb_3380 N#CC1C2COC12 5.55031 2.366250 2.161490 4.8281 54.13 -0.2616 0.0255 0.2871 619.7025 0.090952 -323.337623 -323.331899 -323.330955 -323.367202 20.958 -1226.126231 -1233.200140 -1239.719331 -1146.805955 3380 gdb_3381 O=CC1C2CCC12 5.89593 1.874610 1.821430 3.4535 61.75 -0.2378 -0.0185 0.2192 739.2945 0.125638 -308.494487 -308.488209 -308.487265 -308.524703 23.508 -1472.821354 -1482.213909 -1490.512088 -1374.152466 3381 gdb_3382 O=CC1C2CCN12 4.73811 2.714530 2.310440 1.8446 58.40 -0.2445 -0.0377 0.2067 617.1312 0.113849 -324.530103 -324.523969 -324.523025 -324.560070 22.571 -1346.566543 -1355.160279 -1362.865462 -1254.118780 3382 gdb_3383 O=CC1C2COC12 6.34439 1.925920 1.857950 3.4130 54.62 -0.2380 -0.0235 0.2145 695.9656 0.101444 -344.408452 -344.402404 -344.401460 -344.438550 21.940 -1282.500384 -1290.259533 -1297.371720 -1196.872389 3383 gdb_3384 O=CN1C2CCC12 8.09508 1.844590 1.655850 3.6388 60.01 -0.2411 0.0036 0.2447 744.8654 0.113838 -324.547564 -324.541368 -324.540424 -324.577691 22.666 -1357.523478 -1366.078308 -1373.783491 -1265.176116 3384 gdb_3385 CCC1C2CCC12 5.11263 1.856750 1.793280 0.1810 70.73 -0.2471 0.0900 0.3371 822.4858 0.172730 -273.757658 -273.750546 -273.749602 -273.788725 27.265 -1773.954138 -1786.378188 -1797.048352 -1649.333360 3385 gdb_3386 CCC1C2COC12 5.57144 1.877790 1.806650 1.5961 63.72 -0.2320 0.0791 0.3111 785.3920 0.148700 -309.673226 -309.666359 -309.665415 -309.704200 25.642 -1584.639065 -1595.439122 -1604.923293 -1473.074867 3386 gdb_3387 COC1C2CCC12 5.19751 2.106650 2.016910 1.0961 63.97 -0.2385 0.0879 0.3264 733.9240 0.148870 -309.673895 -309.667043 -309.666099 -309.704610 25.538 -1585.058869 -1595.868339 -1605.352510 -1473.332146 3387 gdb_3388 COC1C2COC12 5.30428 2.285390 2.122280 1.4173 56.78 -0.2275 0.0698 0.2973 676.1909 0.124741 -345.586124 -345.579509 -345.578564 -345.616802 23.928 -1393.648543 -1402.829000 -1411.126551 -1295.013541 3388 gdb_3389 OCC1C2CCC12 5.22352 1.891730 1.820800 1.8815 63.30 -0.2478 0.0749 0.3227 769.3657 0.149430 -309.678703 -309.671835 -309.670891 -309.709595 25.971 -1588.075932 -1598.875362 -1608.359533 -1476.460279 3389 gdb_3390 OCC1C2CCN12 5.50387 1.888300 1.842090 2.2156 59.69 -0.2318 0.0622 0.2940 749.7962 0.137800 -325.714378 -325.707654 -325.706710 -325.745187 25.095 -1461.858144 -1471.858755 -1480.749930 -1356.567781 3390 gdb_3391 OCC1C2COC12 5.58865 1.950610 1.857290 2.0320 56.23 -0.2407 0.0659 0.3067 726.0892 0.125458 -345.594203 -345.587602 -345.586658 -345.625074 24.295 -1398.718189 -1407.907430 -1416.205609 -1300.204296 3391 gdb_3392 CC1C2CC(=O)C12 4.58039 2.335470 2.120830 3.2892 61.40 -0.2381 -0.0083 0.2297 683.2258 0.124980 -308.511516 -308.505052 -308.504108 -308.541725 24.491 -1483.507205 -1492.783043 -1501.081222 -1384.833924 3392 gdb_3393 CC1C2CC(=O)N12 4.40539 2.657080 2.259920 3.9067 57.24 -0.2442 -0.0095 0.2346 638.3639 0.113444 -324.559324 -324.553021 -324.552077 -324.589309 23.592 -1364.902984 -1373.390670 -1381.095853 -1272.466515 3393 gdb_3394 CC1C2N1CC2=O 4.82608 2.356740 2.176840 2.4413 57.93 -0.2426 -0.0246 0.2179 658.3311 0.113219 -324.546164 -324.539845 -324.538901 -324.576233 23.629 -1356.644965 -1365.122612 -1372.827795 -1264.261208 3394 gdb_3395 CC1C2NC(=O)C12 4.60945 2.507170 2.197170 3.7781 57.48 -0.2446 0.0088 0.2534 648.8590 0.114166 -324.570860 -324.564641 -324.563697 -324.600734 23.542 -1372.141927 -1380.682325 -1388.387508 -1279.635806 3395 gdb_3396 CC1C2OC(=N)C12 4.91914 2.421320 2.208330 2.7090 58.76 -0.2590 0.0189 0.2779 653.6273 0.113668 -324.548021 -324.541788 -324.540844 -324.577947 23.514 -1357.810249 -1366.341862 -1374.047045 -1265.336758 3396 gdb_3397 CC1C2OC(=O)C12 4.98654 2.435070 2.219440 4.1705 53.61 -0.2770 0.0002 0.2772 635.7741 0.101656 -344.451793 -344.445734 -344.444790 -344.481615 22.484 -1309.697252 -1317.449498 -1324.561685 -1223.896064 3397 gdb_3398 CN1C2CC(=O)C12 4.76309 2.440500 2.215850 2.3623 58.09 -0.2301 -0.0213 0.2088 647.6019 0.113029 -324.540084 -324.533737 -324.532793 -324.570221 23.601 -1352.829710 -1361.289787 -1368.994970 -1260.488623 3398 gdb_3399 OC1C2CC(=O)C12 4.81962 2.394690 2.212320 2.9846 54.25 -0.2398 -0.0092 0.2306 632.6523 0.101488 -344.436248 -344.430123 -344.429179 -344.466124 23.131 -1299.942624 -1307.653455 -1314.765642 -1214.175322 3399 gdb_3400 OC1C2NC(=O)C12 4.80577 2.599330 2.284420 4.8776 50.58 -0.2453 0.0078 0.2531 600.5321 0.090613 -360.491959 -360.486079 -360.485135 -360.521498 22.168 -1186.297607 -1193.272997 -1199.792188 -1106.696208 3400 gdb_3401 OC1C2OC(=N)C12 5.23097 2.440880 2.283370 2.4004 51.56 -0.2560 0.0095 0.2654 607.4024 0.090176 -360.469577 -360.463780 -360.462836 -360.499053 22.068 -1172.252700 -1179.280174 -1185.799365 -1092.611768 3401 gdb_3402 OC1C2OC(=O)C12 5.29245 2.463340 2.298630 3.5322 46.57 -0.2720 -0.0100 0.2620 588.9671 0.078161 -380.373569 -380.367951 -380.367007 -380.402953 21.011 -1124.277755 -1130.529000 -1136.455195 -1051.316656 3402 gdb_3403 CC1C2C(O)CN12 3.86128 2.767100 2.211760 1.7535 60.18 -0.2295 0.0584 0.2879 668.0743 0.137174 -325.722723 -325.715923 -325.714979 -325.753010 25.902 -1467.094707 -1477.047627 -1485.938802 -1361.476784 3403 gdb_3404 CC1C2CC(C)C12 3.66217 2.546060 2.047960 0.2062 70.86 -0.2466 0.0862 0.3328 752.0011 0.172249 -273.757530 -273.750304 -273.749359 -273.788179 28.083 -1773.873817 -1786.226331 -1796.895867 -1648.990741 3404 gdb_3405 CC1C2CC(O)C12 3.70620 2.736460 2.160010 1.4069 63.84 -0.2486 0.0728 0.3214 693.1780 0.148813 -309.685651 -309.678728 -309.677784 -309.716021 26.752 -1592.435864 -1603.200781 -1612.684952 -1480.492651 3405 gdb_3406 CC1C2OC(C)C12 3.93275 2.637300 2.150250 1.5429 63.78 -0.2311 0.0902 0.3213 702.2989 0.148111 -309.678404 -309.671460 -309.670516 -309.708814 26.542 -1587.888307 -1598.640046 -1608.124217 -1475.970194 3406 gdb_3407 CC1CC2C(O)C12 3.78666 2.702220 2.173670 1.3569 63.52 -0.2438 0.0723 0.3161 692.4021 0.148883 -309.684862 -309.678014 -309.677070 -309.715105 26.649 -1591.940760 -1602.752740 -1612.236911 -1479.917853 3407 gdb_3408 CC1OC2C(O)C12 4.06340 2.800790 2.298500 1.6839 56.11 -0.2333 0.0703 0.3036 641.8450 0.124948 -345.604177 -345.597757 -345.596813 -345.634059 24.821 -1404.976963 -1414.279784 -1422.577963 -1305.842464 3408 gdb_3409 CN1C2CC(O)C12 3.89601 2.810850 2.243460 2.2621 60.64 -0.2272 0.0674 0.2947 660.9111 0.136746 -325.718074 -325.711226 -325.710282 -325.748460 25.937 -1464.177417 -1474.100217 -1482.991392 -1358.621618 3409 gdb_3410 OC1C2CC(O)C12 3.80334 2.970550 2.313360 2.9688 55.97 -0.2485 0.0645 0.3131 630.3704 0.126008 -345.616264 -345.609982 -345.609038 -345.645962 24.790 -1412.561665 -1421.951082 -1430.249261 -1313.311704 3410 gdb_3411 O=C1C=CC2CC12 4.99773 2.980970 2.118570 3.6194 59.36 -0.2383 -0.0507 0.1876 608.0564 0.103572 -307.335530 -307.330163 -307.329219 -307.364476 21.020 -1373.417026 -1381.604136 -1388.716323 -1287.322163 3411 gdb_3412 O=C1C=CC2CN12 5.00955 3.258300 2.219920 4.3637 55.87 -0.2529 -0.0550 0.1979 574.2908 0.091937 -323.381747 -323.376550 -323.375606 -323.410567 19.947 -1253.814438 -1261.219044 -1267.738235 -1174.017883 3412 gdb_3413 O=C1C=CC2NC12 5.10669 3.027940 2.133100 3.8469 55.62 -0.2364 -0.0593 0.1771 590.1178 0.091966 -323.367866 -323.362573 -323.361629 -323.396791 20.341 -1245.103985 -1252.448351 -1258.967542 -1165.373319 3413 gdb_3414 O=C1C=CC2OC12 5.19711 3.062740 2.153280 3.3525 51.37 -0.2480 -0.0750 0.1729 573.1290 0.079159 -343.246371 -343.241154 -343.240210 -343.275280 19.642 -1181.135718 -1187.639221 -1193.565416 -1108.132576 3414 gdb_3415 N=C1OCC2CC12 4.88676 2.934890 2.119010 3.2311 58.54 -0.2525 0.0267 0.2792 624.8486 0.116025 -324.584396 -324.578789 -324.577844 -324.613678 21.695 -1380.635889 -1389.560322 -1397.264878 -1287.758282 3415 gdb_3416 N=C1OCC2CN12 4.91484 3.159060 2.208730 4.0478 54.83 -0.2574 0.0283 0.2857 593.3831 0.104156 -340.621200 -340.615711 -340.614767 -340.650456 20.741 -1255.126559 -1263.235858 -1270.348045 -1168.610011 3416 gdb_3417 N=C1OCC2NC12 5.03118 2.975750 2.129270 3.7131 55.26 -0.2491 0.0167 0.2658 606.6364 0.104511 -340.620847 -340.615369 -340.614425 -340.650040 20.924 -1254.905048 -1263.021250 -1270.133437 -1168.348967 3417 gdb_3418 N=C1OCC2OC12 5.14068 3.011750 2.156420 3.3039 51.50 -0.2665 0.0017 0.2681 588.3250 0.091685 -360.502305 -360.496929 -360.495985 -360.531440 20.149 -1192.789815 -1200.081470 -1206.600661 -1112.934902 3418 gdb_3419 O=C1CCC2CC12 4.52645 2.807450 2.042970 3.1917 60.45 -0.2343 -0.0079 0.2264 654.7184 0.127011 -308.542644 -308.536796 -308.535852 -308.572188 22.829 -1503.040305 -1512.702688 -1521.000867 -1403.949731 3419 gdb_3420 O=C1CCC2CN12 4.54536 3.036260 2.107880 4.0470 56.63 -0.2494 -0.0077 0.2417 624.8298 0.115106 -324.585556 -324.579719 -324.578775 -324.615421 21.958 -1381.363800 -1390.143906 -1397.849089 -1288.852030 3420 gdb_3421 O=C1CCC2NC12 4.67867 2.840000 2.075030 3.3851 56.98 -0.2314 -0.0162 0.2152 633.3246 0.115473 -324.580815 -324.575075 -324.574130 -324.610300 22.102 -1378.388779 -1387.229754 -1394.934309 -1285.638557 3421 gdb_3422 O=C1CCC2OC12 4.77715 2.874970 2.097890 2.9558 53.18 -0.2431 -0.0304 0.2127 615.3188 0.102667 -344.462681 -344.457025 -344.456081 -344.492164 21.312 -1316.529570 -1324.534702 -1331.646889 -1230.515656 3422 gdb_3423 O=C1CCN2CC12 4.78462 2.840470 2.085560 2.3679 57.07 -0.2418 -0.0231 0.2187 629.9309 0.115161 -324.575287 -324.569574 -324.568629 -324.604733 21.952 -1374.919910 -1383.777827 -1391.482382 -1282.145214 3423 gdb_3424 O=C1COC2CC12 4.80633 2.907320 2.085180 2.2657 53.60 -0.2398 -0.0228 0.2169 613.8177 0.102411 -344.453746 -344.448049 -344.447104 -344.483265 21.496 -1310.922777 -1318.902181 -1326.013741 -1224.931453 3424 gdb_3425 O=C1NCC2CC12 4.80970 2.900490 2.077900 3.8644 57.10 -0.2369 0.0309 0.2679 628.5342 0.116276 -324.610004 -324.604264 -324.603320 -324.639432 22.086 -1396.705140 -1405.546114 -1413.251297 -1303.919149 3425 gdb_3426 O=C1NCC2CN12 4.85181 3.129540 2.171950 4.8138 53.56 -0.2553 0.0343 0.2896 595.8727 0.104468 -340.650391 -340.644748 -340.643803 -340.679801 21.177 -1273.444174 -1281.456837 -1288.568396 -1187.024262 3426 gdb_3427 O=C1NCC2NC12 4.94827 2.939940 2.087360 4.2291 53.74 -0.2328 0.0222 0.2550 610.3919 0.104783 -340.646229 -340.640620 -340.639676 -340.675542 21.349 -1270.832482 -1278.866480 -1285.978667 -1184.351701 3427 gdb_3428 O=C1NCC2OC12 5.06186 2.968780 2.110940 4.0786 49.96 -0.2449 0.0066 0.2514 592.5765 0.091935 -360.527434 -360.521917 -360.520973 -360.556704 20.606 -1208.558489 -1215.761664 -1222.280855 -1128.788290 3428 gdb_3429 O=C1OCC2CC12 4.91290 2.964500 2.132380 4.5061 53.25 -0.2630 0.0102 0.2731 606.9522 0.103910 -344.486202 -344.480752 -344.479808 -344.515390 20.706 -1331.289209 -1339.423608 -1346.535795 -1245.090180 3429 gdb_3430 O=C1OCC2CN12 4.93307 3.204930 2.225540 4.9285 49.68 -0.2778 0.0127 0.2905 575.5021 0.092135 -360.525379 -360.520058 -360.519113 -360.554510 19.713 -1207.268958 -1214.595125 -1221.113689 -1127.411535 3430 gdb_3431 O=C1OCC2NC12 5.06575 2.999910 2.143710 5.1179 49.93 -0.2532 -0.0006 0.2526 588.9499 0.092355 -360.521191 -360.515868 -360.514924 -360.550287 19.964 -1204.640950 -1211.965863 -1218.485054 -1124.761564 3431 gdb_3432 O=C1OCC2OC12 5.17881 3.033600 2.170180 4.2834 46.22 -0.2676 -0.0167 0.2509 571.0194 0.079507 -380.401348 -380.396123 -380.395179 -380.430397 19.204 -1141.709327 -1148.207183 -1154.133378 -1068.538013 3432 gdb_3433 CC1=CCC2CC12 4.62395 2.640920 1.919150 0.2434 69.54 -0.2166 0.0317 0.2483 717.8665 0.149804 -272.589999 -272.583609 -272.582665 -272.619815 25.214 -1669.089226 -1680.189233 -1689.673404 -1557.054397 3433 gdb_3434 CC1=CCC2NC12 4.77815 2.659150 1.930990 1.4841 66.11 -0.2235 0.0247 0.2482 699.4324 0.138383 -288.628466 -288.622198 -288.621254 -288.658226 24.413 -1544.623444 -1554.910826 -1563.802001 -1438.930848 3434 gdb_3435 CC1=CCC2OC12 4.91142 2.668250 1.947810 1.7970 62.00 -0.2344 0.0110 0.2454 682.0174 0.125526 -308.512137 -308.505941 -308.504997 -308.541884 23.717 -1483.896888 -1493.340898 -1501.639077 -1384.933698 3435 gdb_3436 NC1=NCC2OC12 5.11402 2.872840 2.066830 1.9443 54.73 -0.2316 0.0150 0.2466 617.9992 0.103861 -340.625597 -340.619915 -340.618971 -340.654742 22.127 -1257.885716 -1265.873906 -1272.986093 -1171.299514 3436 gdb_3437 CC1C=CC2CC12 4.38224 2.856720 2.085120 0.2365 68.38 -0.2244 0.0228 0.2472 682.9414 0.150041 -272.582834 -272.576579 -272.575635 -272.612484 24.991 -1664.593124 -1675.777845 -1685.262016 -1552.454128 3437 gdb_3438 CC1C=CC2NC12 4.43191 2.964480 2.137790 1.4823 64.88 -0.2298 0.0152 0.2450 657.6353 0.138727 -288.621895 -288.615793 -288.614849 -288.651438 24.126 -1540.500082 -1550.891631 -1559.782806 -1434.671317 3438 gdb_3439 CC1C=CC2OC12 4.52042 3.009060 2.172640 1.7843 60.76 -0.2448 0.0008 0.2456 637.9812 0.125974 -308.505718 -308.499699 -308.498755 -308.535243 23.372 -1479.868907 -1489.423987 -1497.722166 -1380.766411 3439 gdb_3440 OC1C=CC2CC12 4.47406 2.937630 2.138060 1.7197 60.86 -0.2338 0.0081 0.2419 636.5156 0.126687 -308.506580 -308.500593 -308.499648 -308.536030 23.716 -1480.409820 -1489.984980 -1498.282532 -1381.260261 3440 gdb_3441 OC1C=CC2NC12 4.45824 3.156090 2.246550 2.5757 57.15 -0.2363 0.0016 0.2378 603.1419 0.115766 -324.547436 -324.541793 -324.540849 -324.576601 22.416 -1357.443157 -1366.344999 -1374.050182 -1264.492131 3441 gdb_3442 OC1C=CC2OC12 4.56583 3.176440 2.269650 2.0982 53.15 -0.2539 -0.0140 0.2399 586.5234 0.102843 -344.428649 -344.423034 -344.422090 -344.457855 21.810 -1295.174183 -1303.205044 -1310.317231 -1208.986450 3442 gdb_3443 CC1CCC2CC12 4.17847 2.628460 1.959910 0.2227 70.04 -0.2606 0.0878 0.3484 738.0107 0.174042 -273.793520 -273.786936 -273.785992 -273.823515 26.458 -1796.457866 -1809.213241 -1819.883404 -1671.164399 3443 gdb_3444 CC1CCC2OC12 4.42189 2.707280 2.024360 1.8105 62.96 -0.2549 0.0908 0.3457 695.0225 0.149810 -309.721434 -309.715012 -309.714068 -309.751440 24.921 -1614.890019 -1625.969318 -1635.453489 -1502.718393 3444 gdb_3445 CC1COC2CC12 4.37654 2.723420 2.033800 1.4629 62.63 -0.2268 0.0871 0.3139 691.3805 0.149842 -309.708282 -309.701884 -309.700939 -309.738208 25.026 -1606.637021 -1617.731380 -1627.214923 -1494.415194 3445 gdb_3446 CC1OCC2CC12 4.41247 2.797210 2.086130 1.4415 63.51 -0.2474 0.0908 0.3382 683.1543 0.149910 -309.717380 -309.711022 -309.710078 -309.747226 24.883 -1612.346097 -1623.465557 -1632.949728 -1500.074070 3446 gdb_3447 CC1OCC2NC12 4.46228 2.886540 2.119630 2.7391 60.38 -0.2378 0.0754 0.3133 660.9969 0.138442 -325.756157 -325.749900 -325.748956 -325.785997 24.081 -1488.074843 -1498.368500 -1507.259675 -1382.176424 3447 gdb_3448 CC1OCC2OC12 4.56190 2.921670 2.148920 2.0839 56.59 -0.2538 0.0898 0.3436 642.1606 0.125611 -345.639692 -345.633517 -345.632573 -345.669530 23.305 -1427.262945 -1436.719506 -1445.017685 -1328.100836 3448 gdb_3449 OC1CCC2CC12 4.25499 2.691940 1.998030 1.5871 62.53 -0.2504 0.0798 0.3301 691.3732 0.150654 -309.718177 -309.711849 -309.710905 -309.748000 25.221 -1612.846222 -1623.984507 -1633.468678 -1500.559762 3449 gdb_3450 OC1CCC2NC12 4.35577 2.798120 2.061870 2.3021 59.15 -0.2359 0.0736 0.3096 662.9162 0.139510 -325.761942 -325.755815 -325.754871 -325.791730 24.159 -1491.704982 -1502.080216 -1510.971391 -1385.773933 3450 gdb_3451 OC1CCC2OC12 4.48990 2.796910 2.076300 1.8615 55.42 -0.2519 0.0776 0.3295 646.9868 0.126566 -345.645053 -345.638971 -345.638027 -345.674853 23.501 -1430.627021 -1440.141940 -1448.440119 -1331.441066 3451 gdb_3452 OC1CCN2CC12 4.46637 2.752760 2.058200 2.1260 59.36 -0.2294 0.0670 0.2964 663.8025 0.138851 -325.751230 -325.744991 -325.744047 -325.781041 24.329 -1484.983106 -1495.288059 -1504.179234 -1379.066489 3452 gdb_3453 OC1COC2CC12 4.44274 2.807820 2.080590 1.4206 55.29 -0.2355 0.0702 0.3056 644.2851 0.126287 -345.631685 -345.625520 -345.624576 -345.661471 23.829 -1422.238481 -1431.701317 -1439.999496 -1323.043741 3453 gdb_3454 O=C1C2CC1C=C2 4.70617 2.910770 2.793370 2.3816 58.54 -0.2467 0.0032 0.2500 562.4460 0.103147 -307.303421 -307.298168 -307.297224 -307.332219 20.802 -1353.268339 -1361.526985 -1368.639172 -1267.080606 3454 gdb_3455 O=C1C2NC1C=C2 4.81015 2.964310 2.825560 3.0142 55.09 -0.2432 -0.0084 0.2349 543.4531 0.091811 -323.340989 -323.335884 -323.334940 -323.369664 20.004 -1228.238426 -1235.700763 -1242.219954 -1148.350883 3455 gdb_3456 O=C1C2OC1C=C2 5.03688 2.909440 2.808040 2.2243 51.42 -0.2649 -0.0148 0.2501 533.0628 0.078861 -343.218379 -343.213281 -343.212337 -343.247148 19.475 -1163.570486 -1170.148663 -1176.074858 -1090.479493 3456 gdb_3457 O=C1C2CC1CC2 4.44057 2.686820 2.664810 2.9028 60.15 -0.2324 -0.0017 0.2306 609.9685 0.127602 -308.524858 -308.519316 -308.518372 -308.553994 21.959 -1491.879430 -1501.733831 -1510.032010 -1392.532832 3457 gdb_3458 O=C1C2CC1OC2 4.73737 2.755820 2.708280 2.6297 53.39 -0.2288 -0.0207 0.2082 571.9308 0.103095 -344.434318 -344.428976 -344.428032 -344.463321 20.647 -1298.731532 -1306.933702 -1314.045889 -1212.416414 3458 gdb_3459 O=C1C2CCC1N2 4.71653 2.661840 2.637330 1.8555 57.23 -0.2388 -0.0011 0.2377 595.1662 0.116283 -324.563073 -324.557647 -324.556703 -324.592125 21.244 -1367.255515 -1376.293527 -1383.998710 -1274.233581 3459 gdb_3460 O=C1C2CCC1O2 4.72941 2.693000 2.684370 2.5516 53.10 -0.2501 -0.0147 0.2354 579.8700 0.103121 -344.440744 -344.435338 -344.434394 -344.469853 20.729 -1302.763905 -1310.925914 -1318.038101 -1216.515303 3460 gdb_3461 CC1C2CC1C=C2 5.19819 2.459730 2.432260 0.2731 68.11 -0.2213 0.0199 0.2412 659.7376 0.150186 -272.549380 -272.543448 -272.542503 -272.578603 24.375 -1643.600438 -1654.987844 -1664.471388 -1531.193496 3461 gdb_3462 CC1C2OC1C=C2 5.60994 2.527050 2.488540 1.7912 60.40 -0.2343 0.0024 0.2367 621.8447 0.125884 -308.468255 -308.462522 -308.461578 -308.497335 23.040 -1456.360538 -1466.095085 -1474.393264 -1356.978800 3462 gdb_3463 CN1C2CC1C=C2 5.36036 2.593300 2.572000 1.0079 64.82 -0.2051 0.0132 0.2183 625.5764 0.137990 -288.573475 -288.567659 -288.566715 -288.602557 23.725 -1510.116096 -1520.687113 -1529.578288 -1403.998049 3463 gdb_3464 OC1C2CC1C=C2 5.33684 2.565880 2.526530 1.3130 61.06 -0.2248 0.0173 0.2421 607.6153 0.126748 -308.477672 -308.472025 -308.471081 -308.506617 23.092 -1462.269790 -1472.058303 -1480.356482 -1362.803338 3464 gdb_3465 OC1C2NC1C=C2 5.53515 2.599970 2.565910 1.9229 57.46 -0.2267 0.0031 0.2298 586.6598 0.116177 -324.522751 -324.517520 -324.516576 -324.551381 21.639 -1341.953097 -1351.113473 -1358.818656 -1248.666354 3465 gdb_3466 OC1C2OC1C=C2 5.72448 2.622740 2.584960 1.3441 53.55 -0.2487 -0.0039 0.2448 571.3321 0.102997 -344.398797 -344.393600 -344.392656 -344.427423 21.179 -1276.441785 -1284.734944 -1291.847131 -1189.890096 3466 gdb_3467 CC1C2CC1CC2 4.74845 2.372640 2.311290 0.1021 70.47 -0.2802 0.0921 0.3723 707.7274 0.174535 -273.779498 -273.773264 -273.772319 -273.809060 25.517 -1787.658934 -1800.633938 -1811.303473 -1662.093756 3467 gdb_3468 CC1C2CC1OC2 5.03940 2.414850 2.382010 1.7102 63.33 -0.2323 0.0939 0.3262 666.3382 0.150345 -309.695312 -309.689290 -309.688346 -309.724767 24.105 -1598.498229 -1609.828531 -1619.312702 -1485.980845 3468 gdb_3469 CC1C2CCC1O2 4.08254 2.816480 2.559100 1.7666 62.71 -0.2413 0.0888 0.3301 644.2272 0.150568 -309.702150 -309.696139 -309.695195 -309.731589 24.094 -1602.789135 -1614.126340 -1623.610512 -1490.261711 3469 gdb_3470 OC1C2CC1CC2 4.83913 2.431260 2.372700 1.4944 62.86 -0.2436 0.0733 0.3169 659.6308 0.150865 -309.703111 -309.697057 -309.696113 -309.732553 24.476 -1603.392172 -1614.702394 -1624.186565 -1490.866630 3470 gdb_3471 OC1C2CC1OC2 5.19766 2.510520 2.458030 0.8502 56.03 -0.2304 0.0688 0.2991 614.6541 0.126921 -345.619567 -345.613890 -345.612945 -345.648645 22.801 -1414.634327 -1424.403387 -1432.700938 -1314.995310 3471 gdb_3472 OC1C2CCC1O2 4.13590 2.976140 2.685880 1.8394 55.77 -0.2455 0.0658 0.3113 593.2917 0.126874 -345.629933 -345.624108 -345.623164 -345.659224 22.959 -1421.139085 -1430.815274 -1439.113453 -1321.633728 3472 gdb_3473 CC12C3CC1CC23 4.35733 2.877440 2.579500 0.4827 67.72 -0.2333 0.1046 0.3379 641.0551 0.149997 -272.538190 -272.532181 -272.531237 -272.567531 24.165 -1636.578613 -1647.917700 -1657.401871 -1524.245716 3473 gdb_3474 CC12C3CC1CN23 4.55164 2.944820 2.656700 1.7442 63.92 -0.2307 0.1005 0.3312 615.8598 0.138272 -288.579114 -288.573228 -288.572284 -288.608362 23.342 -1513.654619 -1524.181710 -1533.072885 -1407.640739 3474 gdb_3475 CC12C3CC1OC23 4.62415 2.908940 2.605830 1.9418 60.09 -0.2255 0.0852 0.3107 606.9366 0.125723 -308.451299 -308.445497 -308.444553 -308.480542 22.811 -1445.720495 -1455.411744 -1463.709923 -1346.441041 3475 gdb_3476 CC12C3CN1CC23 4.48841 2.981360 2.725330 1.6226 63.98 -0.2202 0.0946 0.3148 610.1940 0.138282 -288.567911 -288.562018 -288.561073 -288.597172 23.360 -1506.624636 -1517.147335 -1526.037882 -1400.618913 3476 gdb_3477 OC12C3CC1CC23 4.44861 2.969360 2.637720 1.2694 60.07 -0.2323 0.0748 0.3071 595.9731 0.126440 -308.457242 -308.451622 -308.450678 -308.486168 22.965 -1449.449781 -1459.255237 -1467.553416 -1349.971407 3477 gdb_3478 OC12C3CC1OC23 4.72574 3.003470 2.665680 0.9524 52.63 -0.2291 0.0671 0.2962 561.6168 0.102240 -344.370966 -344.365594 -344.364650 -344.399750 21.518 -1258.977582 -1267.160927 -1274.273114 -1172.525039 3478 gdb_3479 CC12C3C4C(C13)N24 5.87921 2.980780 2.804110 1.7976 59.57 -0.2115 0.0705 0.2820 560.4801 0.113453 -287.318584 -287.313060 -287.312116 -287.347423 21.871 -1350.512320 -1359.489463 -1367.194646 -1257.612750 3479 gdb_3480 CC12C3C4C1N4C23 6.09629 2.878360 2.715060 2.0917 59.45 -0.2091 0.0694 0.2784 568.5598 0.113568 -287.315479 -287.309974 -287.309030 -287.344317 21.753 -1348.563904 -1357.552971 -1365.258154 -1255.663707 3480 gdb_3481 CC12C3C4C3C1C24 5.85265 2.847060 2.688360 0.2077 63.53 -0.2171 0.0878 0.3049 587.1699 0.125013 -271.272557 -271.266916 -271.265972 -271.301452 22.831 -1470.234134 -1480.027040 -1488.325219 -1370.992331 3481 gdb_3482 CC12C3C4C3N1C24 6.08907 2.934880 2.762460 1.8266 59.46 -0.2106 0.0715 0.2821 563.3954 0.113464 -287.318502 -287.312992 -287.312048 -287.347317 21.876 -1350.460864 -1359.446793 -1367.151976 -1257.546234 3482 gdb_3483 OC12C3C4C1N4C23 6.23996 2.970990 2.806940 1.1364 51.95 -0.2125 0.0603 0.2728 522.0026 0.090068 -323.235679 -323.230604 -323.229659 -323.264078 20.424 -1162.155453 -1169.636615 -1176.155179 -1082.094717 3483 gdb_3484 OC12C3C4C3C1C24 5.99389 2.930530 2.774460 1.3185 56.01 -0.2188 0.0727 0.2916 541.0403 0.101504 -307.193849 -307.188624 -307.187679 -307.222317 21.551 -1284.510923 -1292.787139 -1299.898699 -1198.116111 3484 gdb_3485 C1C2CC3CC2C13 4.62141 3.434640 3.013010 0.0707 66.84 -0.2686 0.1042 0.3728 571.2402 0.152423 -272.551442 -272.546569 -272.545625 -272.579624 21.303 -1644.894362 -1656.946300 -1666.430471 -1531.834183 3485 gdb_3486 C1C2CC3OC2C13 4.82341 3.543920 3.091480 1.6181 59.06 -0.2387 0.0892 0.3280 534.0677 0.128261 -308.473320 -308.468643 -308.467699 -308.501404 19.971 -1459.538871 -1469.936067 -1478.234246 -1359.532134 3486 gdb_3487 C1C2NC3C1OC23 4.95109 3.605270 3.134090 1.1491 55.48 -0.2300 0.0734 0.3034 513.8613 0.116750 -324.508933 -324.504366 -324.503422 -324.536952 19.333 -1333.282177 -1342.859220 -1350.564403 -1239.612027 3487 gdb_3488 C1C2OC3C1OC23 5.03366 3.659760 3.173420 0.2800 51.68 -0.2448 0.0680 0.3127 497.4440 0.103936 -344.393241 -344.388768 -344.387823 -344.421219 18.624 -1272.955345 -1281.702820 -1288.814380 -1185.997030 3488 gdb_3489 C1C2OC3CC2C13 4.88505 3.575580 3.132720 1.5759 59.70 -0.2395 0.0974 0.3369 531.8689 0.128072 -308.472241 -308.467552 -308.466608 -308.500312 20.040 -1458.861789 -1469.251455 -1477.549634 -1358.846894 3489 gdb_3490 C1C2C3CC1CC23 3.81637 3.553540 3.552940 0.0041 65.65 -0.2602 0.0952 0.3554 562.2173 0.153086 -272.599303 -272.594418 -272.593474 -272.627483 21.364 -1674.927570 -1686.971978 -1696.456149 -1561.866136 3490 gdb_3491 C1C2C3CC1CN23 3.93977 3.698980 3.615350 1.6939 62.00 -0.2346 0.0934 0.3280 539.2287 0.141472 -288.639421 -288.634665 -288.633721 -288.667528 20.416 -1551.497805 -1562.733981 -1571.625156 -1444.767936 3491 gdb_3492 C1C2C3CC1OC23 3.96236 3.765260 3.683030 1.4317 58.18 -0.2302 0.0964 0.3266 522.6969 0.128882 -308.516508 -308.511846 -308.510902 -308.544559 19.965 -1486.639730 -1497.046339 -1505.344518 -1386.612285 3492 gdb_3493 C1C2C3OC1OC23 4.13968 3.948180 3.881700 1.7735 50.63 -0.2414 0.0927 0.3341 483.0398 0.104828 -344.437158 -344.432761 -344.431817 -344.465055 18.385 -1300.513658 -1309.308824 -1316.421011 -1213.504515 3493 gdb_3494 C#CC1C2CC1C2 7.06485 2.011660 1.916690 0.6381 67.65 -0.2535 0.0455 0.2990 706.5503 0.125894 -271.296056 -271.290104 -271.289160 -271.325510 23.696 -1484.979968 -1494.577718 -1502.875897 -1386.088942 3494 gdb_3495 C#CC1C2CC1O2 7.42493 2.013970 1.906890 1.4869 59.77 -0.2440 0.0321 0.2761 676.2356 0.101126 -307.206439 -307.200583 -307.199638 -307.235889 22.694 -1292.411261 -1300.291519 -1307.403079 -1206.632664 3495 gdb_3496 C#CC1C2CN1C2 7.38326 2.058730 1.973750 1.7252 64.32 -0.2330 0.0241 0.2571 679.8076 0.114205 -287.317913 -287.312080 -287.311136 -287.347273 22.880 -1350.091261 -1358.874505 -1366.579688 -1257.518623 3496 gdb_3497 N#CC1C2CC1C2 7.06519 2.046550 1.949240 4.1070 62.12 -0.3054 0.0245 0.3299 679.6258 0.115710 -287.404397 -287.398810 -287.397866 -287.433681 21.568 -1404.360749 -1413.298360 -1421.003543 -1311.740421 3497 gdb_3498 N#CC1C2CC1N2 7.26329 2.040690 1.936000 2.8179 58.64 -0.2630 0.0143 0.2773 664.3482 0.104021 -303.436180 -303.430641 -303.429697 -303.465479 21.006 -1275.700697 -1283.779248 -1290.891435 -1189.467155 3498 gdb_3499 N#CC1C2CC1O2 7.42468 2.048230 1.938470 2.2163 54.54 -0.2667 0.0094 0.2761 649.7046 0.090789 -323.312767 -323.307253 -323.306309 -323.342060 20.650 -1210.528867 -1217.734553 -1224.253744 -1131.029124 3499 gdb_3500 N#CC1C2CN1C2 7.38540 2.094610 2.007300 4.2888 58.78 -0.2563 0.0014 0.2577 653.5389 0.103909 -303.423742 -303.418258 -303.417314 -303.452931 20.828 -1267.895740 -1276.008804 -1283.120991 -1181.593172 3500 gdb_3501 O=CC1C2CC1C2 6.29452 2.162360 2.023580 2.4932 61.88 -0.2466 -0.0260 0.2206 676.8724 0.125920 -308.470667 -308.464740 -308.463796 -308.500513 22.437 -1457.874089 -1467.486900 -1475.785079 -1358.973023 3501 gdb_3502 O=CC1C2CC1O2 6.57234 2.172580 2.011190 1.2230 54.31 -0.2434 -0.0399 0.2035 645.9239 0.101115 -344.380267 -344.374399 -344.373455 -344.410195 21.531 -1264.814043 -1272.686143 -1279.798330 -1179.079371 3502 gdb_3503 O=CC1C2CN1C2 6.54334 2.225750 2.083320 3.4696 58.59 -0.2402 -0.0358 0.2044 650.4818 0.114175 -324.491475 -324.485684 -324.484739 -324.521158 21.662 -1322.327125 -1331.136097 -1338.840652 -1229.701149 3503 gdb_3504 O=CN1C2CC1C2 6.64330 2.114150 2.072020 3.8934 59.44 -0.2364 0.0137 0.2501 663.2590 0.114443 -324.522792 -324.517031 -324.516087 -324.552413 21.698 -1341.978825 -1350.806621 -1358.511804 -1249.313943 3504 gdb_3505 CCC1C2CC1C2 5.84921 1.797260 1.750750 0.1306 71.76 -0.2881 0.0958 0.3839 827.7818 0.173231 -273.735646 -273.728917 -273.727973 -273.766326 26.266 -1760.141410 -1772.805796 -1783.475959 -1635.277786 3505 gdb_3506 CCC1C2CC1O2 6.11934 1.789720 1.740520 2.0404 64.08 -0.2330 0.0830 0.3160 798.4652 0.148550 -309.647349 -309.640699 -309.639754 -309.678049 25.307 -1568.401015 -1579.337242 -1588.820785 -1456.664880 3506 gdb_3507 COC1C2CC1C2 6.23417 1.965060 1.910640 1.0355 64.97 -0.2488 0.0980 0.3468 749.8514 0.149310 -309.655400 -309.648910 -309.647966 -309.685828 24.628 -1573.453090 -1584.489718 -1593.973889 -1461.546272 3507 gdb_3508 COC1C2CC1O2 6.54216 1.949450 1.883380 1.8180 57.56 -0.2378 0.0752 0.3130 724.1778 0.124571 -345.565792 -345.559358 -345.558414 -345.596290 23.673 -1380.890030 -1390.184066 -1398.482245 -1282.142077 3508 gdb_3509 OCC1C2CC1C2 6.05579 1.830030 1.778390 1.3371 64.79 -0.2617 0.0760 0.3377 775.4136 0.149811 -309.655144 -309.648625 -309.647681 -309.685724 24.971 -1573.292447 -1584.310878 -1593.795049 -1461.481011 3509 gdb_3510 OCC1C2CC1O2 6.32878 1.829030 1.780320 3.0530 57.17 -0.2351 0.0668 0.3019 743.3182 0.125082 -345.566120 -345.559682 -345.558738 -345.596733 24.006 -1381.095853 -1390.387379 -1398.685558 -1282.420063 3510 gdb_3511 OCC1C2CN1C2 6.09037 1.959520 1.922640 2.5426 60.87 -0.2382 0.0717 0.3099 723.7391 0.138754 -325.682121 -325.675929 -325.674985 -325.712321 23.795 -1441.616586 -1451.951032 -1460.842207 -1335.944071 3511 gdb_3512 C1CC(C1)C2CC2 6.66636 1.600890 1.403700 0.0330 71.79 -0.2635 0.0892 0.3527 916.0061 0.172983 -273.761223 -273.754193 -273.753248 -273.792406 26.878 -1776.191207 -1788.666714 -1799.336249 -1651.643221 3512 gdb_3513 C1CC1C1CCO1 6.94335 1.702210 1.486090 1.6537 64.68 -0.2400 0.0888 0.3288 850.9404 0.149169 -309.684577 -309.677714 -309.676770 -309.715894 25.155 -1591.761920 -1602.564487 -1612.048658 -1480.412958 3513 gdb_3514 C1CC1C2COC2 7.03588 1.616630 1.423840 1.9290 64.02 -0.2416 0.0851 0.3266 868.6504 0.149209 -309.679190 -309.672280 -309.671335 -309.710765 25.053 -1588.381529 -1599.154603 -1608.638147 -1477.194464 3514 gdb_3515 C1CC(C1)N2CC2 6.20181 1.826420 1.695530 1.0794 67.90 -0.2224 0.0901 0.3125 807.0813 0.161259 -289.794376 -289.787572 -289.786628 -289.825266 25.893 -1648.390842 -1660.118985 -1670.196152 -1530.036369 3515 gdb_3516 C1CN1C2COC2 5.94990 1.976390 1.894260 1.4721 60.20 -0.2335 0.0778 0.3113 728.5229 0.137546 -325.710772 -325.704154 -325.703210 -325.741985 23.988 -1459.595347 -1469.662474 -1478.553649 -1354.558498 3516 gdb_3517 C1NC1C1CCO1 7.20230 1.706640 1.493480 2.6639 61.09 -0.2375 0.0792 0.3166 829.7180 0.137964 -325.723538 -325.716817 -325.715872 -325.754744 24.224 -1467.606127 -1477.608620 -1486.499168 -1362.564885 3517 gdb_3518 C1OC1C1CCC1 7.09898 1.614140 1.421370 1.7979 64.60 -0.2603 0.0882 0.3485 872.7230 0.149025 -309.683546 -309.676732 -309.675788 -309.714720 25.143 -1591.114958 -1601.948273 -1611.432444 -1479.676262 3518 gdb_3519 C1OC1C1CCO1 5.69428 2.138480 2.015710 1.5957 56.51 -0.2473 0.0740 0.3213 691.9407 0.125476 -345.606551 -345.600052 -345.599108 -345.637528 23.154 -1406.466670 -1415.719917 -1424.018096 -1308.019293 3519 gdb_3520 C1OC1C1COC1 7.42126 1.647040 1.458830 1.8320 56.91 -0.2502 0.0790 0.3292 819.9698 0.125188 -345.600676 -345.593950 -345.593006 -345.632573 23.308 -1402.780054 -1411.890857 -1420.189036 -1304.909986 3520 gdb_3521 C1CC11C2CC1C2 5.45396 2.539580 2.241720 0.0470 68.99 -0.2646 0.1061 0.3706 665.6695 0.150069 -272.510742 -272.504974 -272.504030 -272.539864 23.803 -1619.354745 -1630.845063 -1640.329234 -1506.884425 3521 gdb_3522 C1CC11C2CC1O2 5.74522 2.537070 2.235530 1.8818 61.56 -0.2321 0.0893 0.3214 637.5547 0.125333 -308.419735 -308.414033 -308.413088 -308.448888 22.845 -1425.913801 -1435.667801 -1443.965352 -1326.577871 3522 gdb_3523 C1NC11C2CC1O2 5.91977 2.568290 2.273340 2.6564 57.90 -0.2372 0.0778 0.3150 615.0009 0.114122 -324.461004 -324.455481 -324.454537 -324.490018 21.923 -1303.206299 -1312.183442 -1319.888625 -1210.160519 3523 gdb_3524 C1OC11C2CC1C2 5.73595 2.596010 2.309760 1.7442 61.28 -0.2558 0.1001 0.3559 624.6638 0.126326 -308.437835 -308.432354 -308.431410 -308.466768 22.095 -1437.271714 -1447.164393 -1455.462572 -1337.797732 3524 gdb_3525 C1OC11C2CC1O2 6.07059 2.587260 2.300060 3.1732 54.07 -0.2454 0.0740 0.3194 597.8396 0.101456 -344.343476 -344.338074 -344.337130 -344.372419 21.129 -1241.727359 -1249.891879 -1257.004066 -1155.374591 3525 gdb_3526 CC1C2C3CC2C13 6.93292 2.256970 2.187580 0.1012 68.37 -0.2835 0.0974 0.3808 681.8445 0.149575 -272.509064 -272.503219 -272.502275 -272.538263 23.657 -1618.301785 -1629.743784 -1639.227956 -1505.879783 3526 gdb_3527 CC1C2C3CC2N13 7.12127 2.348710 2.282560 1.6087 64.81 -0.2262 0.0917 0.3179 651.3883 0.137742 -288.542593 -288.536815 -288.535870 -288.571744 23.013 -1490.737363 -1501.332225 -1510.222773 -1384.662614 3527 gdb_3528 CC1C2C3CN2C13 7.16856 2.314250 2.239050 1.7171 64.70 -0.2285 0.0805 0.3091 657.4435 0.137874 -288.540318 -288.534565 -288.533621 -288.569461 22.896 -1489.309780 -1499.920330 -1508.811505 -1383.230011 3528 gdb_3529 CC1C2C3OC2C13 7.26862 2.268270 2.217540 2.0114 60.05 -0.2296 0.0766 0.3061 645.2081 0.125192 -308.420805 -308.415132 -308.414188 -308.449929 22.499 -1426.585236 -1436.357433 -1444.655612 -1327.231108 3529 gdb_3530 CN1C2C3CC2C13 7.19371 2.383240 2.298410 1.0862 64.88 -0.2101 0.0886 0.2987 644.9051 0.137621 -288.535621 -288.529915 -288.528971 -288.564652 22.966 -1486.362371 -1497.002413 -1505.893588 -1380.212321 3530 gdb_3531 CN1C2C3NC2C13 7.39616 2.390560 2.318280 1.4135 60.86 -0.2147 0.0680 0.2828 624.8847 0.126111 -304.567859 -304.562260 -304.561316 -304.596840 22.289 -1357.987834 -1367.805840 -1376.104019 -1258.183783 3531 gdb_3532 CN1C2C3OC2C13 7.55671 2.393200 2.329950 1.4784 56.73 -0.2242 0.0606 0.2848 609.1144 0.112986 -324.444698 -324.439154 -324.438210 -324.473660 21.844 -1292.974137 -1301.938103 -1309.643286 -1199.895727 3532 gdb_3533 OC1C2C3CC2C13 7.15977 2.300660 2.230000 1.5147 60.59 -0.2522 0.0708 0.3230 633.7925 0.126275 -308.434866 -308.429320 -308.428376 -308.463819 22.367 -1435.408640 -1445.260531 -1453.558710 -1335.947208 3533 gdb_3534 OC1C2C3CN2C13 7.39892 2.380970 2.307730 1.4202 57.36 -0.2329 0.0613 0.2943 607.5551 0.114416 -324.463541 -324.458053 -324.457109 -324.492468 21.637 -1304.798289 -1313.797396 -1321.502579 -1211.697916 3534 gdb_3535 OC1C2C3OC2C13 7.49992 2.340740 2.291360 2.5231 52.81 -0.2311 0.0692 0.3003 594.1782 0.101773 -344.345376 -344.339986 -344.339042 -344.374266 21.199 -1242.919626 -1251.091676 -1258.203863 -1156.533600 3535 gdb_3536 C1C2C3C=CC2C13 6.32652 3.060220 2.719310 0.0863 64.66 -0.2185 0.0084 0.2270 559.9461 0.127653 -271.323381 -271.318586 -271.317642 -271.351462 20.546 -1502.126652 -1512.450430 -1520.748609 -1402.374056 3536 gdb_3537 C1C2C3C=CC2N13 6.50575 3.168070 2.819850 1.6370 60.89 -0.2151 -0.0065 0.2086 535.6776 0.116054 -287.351460 -287.346773 -287.345829 -287.379462 19.769 -1371.142306 -1380.644674 -1388.349857 -1277.717511 3537 gdb_3538 O1C2C3C=CC2C13 6.61065 3.108860 2.729790 1.8080 56.73 -0.2308 -0.0072 0.2236 527.1597 0.102997 -307.232824 -307.228142 -307.227197 -307.260867 19.563 -1308.968086 -1317.585040 -1324.696599 -1222.306583 3538 gdb_3539 C1C2C3CCC2C13 5.67802 2.906870 2.556610 0.1455 67.48 -0.2854 0.1043 0.3897 609.5046 0.152000 -272.550818 -272.545676 -272.544732 -272.579337 21.687 -1644.502796 -1656.385934 -1665.870105 -1531.654088 3539 gdb_3540 C1C2C3COC2C13 6.06457 2.993450 2.673450 1.4860 60.01 -0.2356 0.1082 0.3438 565.2970 0.127975 -308.470796 -308.465936 -308.464992 -308.499088 20.186 -1457.955038 -1468.237401 -1476.535580 -1358.078823 3540 gdb_3541 C1CC2C3OC2C13 5.90176 2.944470 2.559150 2.1197 59.49 -0.2260 0.0786 0.3046 576.8826 0.127512 -308.459859 -308.454847 -308.453903 -308.488339 20.642 -1451.091972 -1461.278953 -1469.577132 -1351.333729 3541 gdb_3542 C1OC2C3OC2C13 6.30607 3.034250 2.675060 1.4741 52.30 -0.2374 0.0693 0.3067 533.2109 0.103343 -344.377098 -344.372374 -344.371429 -344.405342 19.146 -1262.825467 -1271.415438 -1278.526997 -1176.034070 3542 gdb_3543 O=C1C2C3C1CN23 6.00253 2.936250 2.549920 2.3746 53.30 -0.2382 -0.0103 0.2280 543.3087 0.091365 -323.317575 -323.312598 -323.311653 -323.346146 19.389 -1213.545930 -1221.088588 -1227.607152 -1133.593126 3543 gdb_3544 O=C1C2C3CC1C23 5.75374 2.894420 2.498310 3.4736 56.91 -0.2361 0.0082 0.2444 564.8473 0.103171 -307.284294 -307.279190 -307.278246 -307.312957 20.284 -1341.265975 -1349.618119 -1356.730306 -1254.993527 3544 gdb_3545 O=C1C2C3CC1N23 5.97513 2.937340 2.521080 2.9710 53.61 -0.2503 -0.0161 0.2343 547.1379 0.091679 -323.329494 -323.324515 -323.323571 -323.358079 19.286 -1221.025210 -1228.566613 -1235.085804 -1141.081191 3545 gdb_3546 O=C1C2C3CN1C23 5.92176 3.067730 2.636020 4.1984 53.22 -0.2466 -0.0013 0.2453 533.2622 0.091447 -323.320332 -323.315355 -323.314411 -323.348923 19.342 -1215.275973 -1222.818631 -1229.337822 -1135.335718 3546 gdb_3547 O=C1C2C3OC1C23 6.07350 2.965790 2.566560 3.4963 49.42 -0.2327 -0.0076 0.2251 528.1068 0.078607 -343.190300 -343.185401 -343.184457 -343.218829 19.009 -1145.950661 -1152.653712 -1158.579907 -1072.709065 3547 gdb_3548 O=C1C2CC3C2N13 5.85186 3.032530 2.626610 4.2036 52.98 -0.2500 0.0006 0.2506 536.8954 0.091459 -323.329385 -323.324398 -323.323454 -323.357973 19.383 -1220.956811 -1228.493195 -1235.012386 -1141.014675 3548 gdb_3549 CC1C2C3C1CN23 5.89969 2.646020 2.353880 1.7997 63.12 -0.2340 0.0854 0.3195 630.6255 0.138423 -288.571762 -288.566041 -288.565097 -288.600840 22.937 -1509.041173 -1519.671803 -1528.562978 -1402.920616 3549 gdb_3550 CC1C2C3CC1C23 4.87976 2.791890 2.496750 0.2579 66.76 -0.2433 0.0989 0.3422 636.5700 0.150143 -272.533448 -272.527580 -272.526636 -272.562685 23.884 -1633.602965 -1645.030531 -1654.514702 -1521.204808 3550 gdb_3551 CC1C2C3CC1N23 5.05690 2.818960 2.509780 1.7730 62.81 -0.2398 0.0815 0.3212 619.0303 0.138772 -288.583563 -288.577776 -288.576832 -288.612808 22.902 -1516.446407 -1527.035621 -1535.926796 -1410.430644 3551 gdb_3552 CC1C2C3CN1C23 5.06664 2.916080 2.599390 1.5946 63.17 -0.2211 0.0927 0.3138 606.5433 0.138405 -288.561991 -288.556260 -288.555315 -288.591099 23.076 -1502.909783 -1513.534138 -1522.424685 -1396.808051 3552 gdb_3553 CC1C2C3OC1C23 5.13474 2.927700 2.602410 1.6911 59.21 -0.2293 0.0826 0.3119 592.7196 0.125762 -308.448572 -308.442931 -308.441986 -308.477630 22.517 -1444.009278 -1453.801556 -1462.099108 -1344.613735 3553 gdb_3554 CC1C2CC3C2N13 4.92700 2.922900 2.618820 1.6400 63.05 -0.2338 0.0928 0.3265 607.3641 0.138387 -288.573876 -288.568129 -288.567184 -288.603011 23.037 -1510.367727 -1520.982042 -1529.872590 -1404.282938 3554 gdb_3555 CN1C2C3CC1C23 5.05814 2.973200 2.642650 0.7476 63.57 -0.2047 0.0933 0.2979 600.1997 0.138147 -288.563768 -288.558038 -288.557094 -288.592862 23.084 -1504.024866 -1514.649849 -1523.541024 -1397.914349 3555 gdb_3556 OC1C2C3C1CN23 6.06193 2.729820 2.412880 2.4533 55.93 -0.2343 0.0664 0.3007 584.0148 0.114810 -324.492974 -324.487496 -324.486552 -324.521858 21.745 -1323.267761 -1332.273143 -1339.978326 -1230.140406 3556 gdb_3557 OC1C2C3CC1C23 4.99153 2.917360 2.607900 1.4278 59.68 -0.2445 0.0790 0.3235 586.4221 0.126757 -308.462382 -308.456812 -308.455868 -308.491320 22.571 -1452.675177 -1462.512008 -1470.810187 -1353.204333 3557 gdb_3558 OC1C2C3CC1N23 5.16949 2.943870 2.619340 1.6581 55.92 -0.2470 0.0618 0.3088 569.4784 0.115292 -324.510378 -324.504877 -324.503933 -324.539333 21.639 -1334.188928 -1343.179877 -1350.885060 -1241.106125 3558 gdb_3559 OC1C2C3OC1C23 5.24295 3.085930 2.726700 2.1546 51.66 -0.2397 0.0736 0.3133 541.0817 0.102942 -344.379764 -344.374660 -344.373716 -344.408351 20.656 -1264.498406 -1272.849923 -1279.962110 -1177.922244 3559 gdb_3560 C1C2C1C1CC2C1 5.04331 2.942040 2.899610 0.1781 66.56 -0.2489 0.0989 0.3478 591.5789 0.152218 -272.542567 -272.537534 -272.536590 -272.570884 22.032 -1639.325219 -1651.276756 -1660.760927 -1526.349754 3560 gdb_3561 C1C2C1C1CC2O1 5.35206 3.060210 3.023290 1.7229 59.21 -0.2503 0.0888 0.3391 550.9290 0.127823 -308.467331 -308.462465 -308.461521 -308.495555 20.721 -1455.780719 -1466.059317 -1474.357496 -1355.861834 3561 gdb_3562 C1C2C3CC(C3)N12 5.16573 3.047700 3.023650 1.4680 63.20 -0.2274 0.1048 0.3322 565.6007 0.140476 -288.580309 -288.575408 -288.574463 -288.608534 21.158 -1514.404493 -1525.549680 -1534.440228 -1407.748671 3562 gdb_3563 C1C2CC1C1OC21 5.16032 3.082390 3.020430 1.8815 58.90 -0.2524 0.0918 0.3442 549.7812 0.127986 -308.467888 -308.463078 -308.462134 -308.496088 20.497 -1456.130242 -1466.443980 -1474.742159 -1356.196296 3563 gdb_3564 C1C2OC1C1NC21 5.38794 3.076560 3.054580 1.5021 55.34 -0.2340 0.0775 0.3114 532.7787 0.116425 -324.500475 -324.495728 -324.494784 -324.528642 20.008 -1327.974706 -1337.438797 -1345.143980 -1234.397427 3564 gdb_3565 C1C2OC1C1OC21 5.42173 3.132820 3.105220 0.1218 51.25 -0.2406 0.0711 0.3116 514.9610 0.103611 -344.382282 -344.377621 -344.376677 -344.410416 19.287 -1266.078474 -1274.707977 -1281.820164 -1179.218050 3565 gdb_3566 C1C2C1C1CCC21 4.98019 2.804040 2.609450 0.2430 66.22 -0.2325 0.0846 0.3171 620.5174 0.150727 -272.526778 -272.521262 -272.520318 -272.555607 23.181 -1629.417480 -1641.065929 -1650.550100 -1516.763299 3566 gdb_3567 C1C2C1C1OCC21 5.27493 2.928650 2.741050 1.8403 59.06 -0.2439 0.0678 0.3117 574.4829 0.126962 -308.450204 -308.444961 -308.444017 -308.478871 21.405 -1445.033373 -1455.075399 -1463.373578 -1345.392474 3567 gdb_3568 C1C2C3OCC3N12 5.41780 3.012500 2.819870 0.4225 55.58 -0.2328 0.0500 0.2828 550.4755 0.115246 -324.485746 -324.480631 -324.479687 -324.514313 20.555 -1318.732126 -1327.965294 -1335.670477 -1225.405850 3568 gdb_3569 C1CC2C3OC3C12 5.12238 2.976450 2.745180 1.7020 59.20 -0.2520 0.0733 0.3253 575.0820 0.126418 -308.452310 -308.446957 -308.446012 -308.481126 21.665 -1446.354907 -1456.327907 -1464.625459 -1346.807506 3569 gdb_3570 C1OC2C3NC3C12 5.39413 2.994100 2.789650 3.0039 55.96 -0.2296 0.0639 0.2935 554.0052 0.115414 -324.485913 -324.480807 -324.479863 -324.514490 20.615 -1318.836920 -1328.075735 -1335.780918 -1225.516919 3570 gdb_3571 C1OC2C3OC3C12 5.46676 3.070460 2.842640 2.8075 52.09 -0.2451 0.0511 0.2962 534.3090 0.102650 -344.369744 -344.364725 -344.363781 -344.398293 19.836 -1258.210766 -1266.615621 -1273.727808 -1171.610759 3571 gdb_3572 CC1C2C3CC3C12 4.57747 2.741280 2.302020 0.2625 66.53 -0.2034 0.0798 0.2833 662.3180 0.149164 -272.500426 -272.494115 -272.493171 -272.530253 25.219 -1612.881363 -1624.030943 -1633.515114 -1500.853436 3572 gdb_3573 CC1C2C3CC3N12 4.67858 2.875050 2.386050 1.5022 63.14 -0.2135 0.0645 0.2781 632.9391 0.137486 -288.538806 -288.532658 -288.531714 -288.568448 24.315 -1488.360987 -1498.723670 -1507.614845 -1382.594345 3573 gdb_3574 CC1C2C3CN3C12 4.78667 2.764640 2.339070 1.6520 63.33 -0.2181 0.0666 0.2847 640.7115 0.137512 -288.539500 -288.533347 -288.532402 -288.569153 24.249 -1488.796478 -1499.156024 -1508.046572 -1383.036739 3574 gdb_3575 CC1C2C3NC3C12 4.62617 2.902090 2.413170 1.6808 63.25 -0.2031 0.0732 0.2763 629.5767 0.137288 -288.542113 -288.535809 -288.534865 -288.572309 24.486 -1490.436159 -1500.700951 -1509.592126 -1385.017157 3575 gdb_3576 CC1C2C3OC3C12 4.67149 3.006230 2.492910 1.7951 59.18 -0.2280 0.0573 0.2853 604.7126 0.124609 -308.428791 -308.422555 -308.421611 -308.459270 23.673 -1431.596523 -1441.015433 -1449.313612 -1333.092670 3576 gdb_3577 CN1C2C3CC3C12 4.78639 2.832270 2.413470 0.8987 63.71 -0.2085 0.0690 0.2774 630.0485 0.136945 -288.533780 -288.527585 -288.526640 -288.563394 24.508 -1485.207126 -1495.540317 -1504.430865 -1379.422914 3577 gdb_3578 CN1C2C3NC3C12 4.82820 3.005420 2.532380 2.1785 60.33 -0.2002 0.0628 0.2630 597.7748 0.125193 -304.574737 -304.568657 -304.567712 -304.604302 23.740 -1362.303841 -1371.820015 -1380.117567 -1262.866255 3578 gdb_3579 CN1C2C3OC3C12 4.87032 3.114860 2.616150 1.4949 56.31 -0.2159 0.0466 0.2625 573.5809 0.112597 -324.460304 -324.454343 -324.453399 -324.489819 22.873 -1302.767042 -1311.469337 -1319.174520 -1210.035645 3579 gdb_3580 OC1C2C3CC3C12 4.73427 2.858350 2.416400 1.4934 59.63 -0.2047 0.0726 0.2773 610.6606 0.125533 -308.429953 -308.424010 -308.423066 -308.459223 23.944 -1432.325688 -1441.928458 -1450.226637 -1333.063177 3580 gdb_3581 OC1C2C3CN3C12 4.93507 2.892000 2.455860 1.4088 56.37 -0.2229 0.0578 0.2807 589.1131 0.114042 -324.467888 -324.462139 -324.461194 -324.497015 22.863 -1307.526071 -1316.361397 -1324.065953 -1214.551200 3581 gdb_3582 OC1C2C3NC3C12 4.78673 3.053900 2.538040 3.5373 55.88 -0.2162 0.0630 0.2792 575.8008 0.114735 -324.477059 -324.471696 -324.470752 -324.505800 22.169 -1313.280956 -1322.358501 -1330.063684 -1220.063866 3582 gdb_3583 OC1C2C3OC3C12 4.86501 3.099290 2.586980 2.9896 51.91 -0.2391 0.0459 0.2850 557.4682 0.101941 -344.359905 -344.354583 -344.353639 -344.388625 21.650 -1252.036705 -1260.251425 -1267.363612 -1165.544002 3583 gdb_3584 C1C2C3NC3CN12 4.91148 3.226180 2.600830 2.2763 59.44 -0.2207 0.0718 0.2925 574.5685 0.128362 -304.643927 -304.638715 -304.637771 -304.672533 21.407 -1405.721189 -1415.782041 -1424.080220 -1305.681822 3584 gdb_3585 C1C2C3OC3CN12 4.95886 3.315400 2.658400 1.0837 55.66 -0.2262 0.0660 0.2922 554.1915 0.115620 -324.528533 -324.523435 -324.522491 -324.557075 20.587 -1345.581354 -1354.825189 -1362.530372 -1252.239390 3585 gdb_3586 C1C2CC3CC3C12 4.62155 3.037410 2.432630 0.3157 65.87 -0.2409 0.0817 0.3226 627.5276 0.151376 -272.562906 -272.557364 -272.556420 -272.591766 23.299 -1652.088125 -1663.720259 -1673.204430 -1539.453397 3586 gdb_3587 C1C2CC3OC3C12 4.73112 3.260110 2.571560 1.8629 58.88 -0.2538 0.0830 0.3368 579.4512 0.127339 -308.493663 -308.488413 -308.487469 -308.522312 21.576 -1472.304286 -1482.341920 -1490.640099 -1372.652092 3587 gdb_3588 C1C2NC2C2NC12 4.82590 3.209720 2.529760 2.5578 59.65 -0.2224 0.0672 0.2895 582.7660 0.128436 -304.643392 -304.638143 -304.637199 -304.672049 21.623 -1405.385472 -1415.423106 -1423.721285 -1305.378107 3588 gdb_3589 C1C2NC2C2OC12 4.87518 3.299680 2.584590 3.1947 55.72 -0.2394 0.0689 0.3083 562.1889 0.115715 -324.528642 -324.523501 -324.522557 -324.557242 20.805 -1345.649752 -1354.866605 -1362.571788 -1252.344184 3589 gdb_3590 C1C2OC2C2OC12 4.92884 3.387890 2.636100 3.2259 51.80 -0.2621 0.0581 0.3201 542.4604 0.102953 -344.412416 -344.407377 -344.406433 -344.440964 20.005 -1284.987830 -1293.380135 -1300.492322 -1198.387195 3590 gdb_3591 C1C2OC3CC3C12 4.95692 3.164800 2.572160 1.4066 58.88 -0.2316 0.0819 0.3135 581.0011 0.126954 -308.478846 -308.473549 -308.472605 -308.507511 21.918 -1463.006486 -1473.014627 -1481.312806 -1363.364331 3591 gdb_3592 CC1CC1C1CC1 5.08489 1.710640 1.454400 0.1118 72.00 -0.2431 0.0911 0.3342 908.9304 0.171735 -273.759338 -273.751744 -273.750800 -273.791146 28.632 -1775.008353 -1787.129944 -1797.800107 -1650.852560 3592 gdb_3593 CC1CC1C1CO1 4.94053 2.047910 1.765320 1.6213 64.11 -0.2616 0.0883 0.3500 774.9869 0.148152 -309.683859 -309.676681 -309.675736 -309.714988 26.616 -1591.311368 -1601.916270 -1611.399814 -1479.844435 3593 gdb_3594 CC1CC1N1CC1 5.18518 1.866240 1.574870 1.0499 69.29 -0.2313 0.0887 0.3200 846.0297 0.159881 -289.795079 -289.787705 -289.786761 -289.826508 27.571 -1648.831981 -1660.202444 -1670.279611 -1530.815736 3594 gdb_3595 CC1CN1C1CC1 5.21055 1.863900 1.561410 1.2155 69.08 -0.2233 0.0902 0.3135 848.9338 0.159699 -289.795007 -289.787600 -289.786655 -289.826492 27.767 -1648.786800 -1660.136555 -1670.213095 -1530.805695 3595 gdb_3596 CC1NC1C1CN1 5.15813 2.009780 1.760470 2.7926 64.15 -0.2324 0.0699 0.3023 775.2679 0.149965 -305.846541 -305.839468 -305.838524 -305.877501 26.345 -1532.520678 -1543.190841 -1552.675012 -1420.587505 3596 gdb_3597 CC1NC1C1CO1 5.65801 1.705710 1.468350 2.6024 61.29 -0.2467 0.0728 0.3195 851.6809 0.136520 -325.725069 -325.717869 -325.716925 -325.756657 26.014 -1468.566843 -1478.268759 -1487.159934 -1363.765310 3597 gdb_3598 CC1OC1C1CC1 5.69199 1.668180 1.471040 1.8464 65.08 -0.2529 0.0889 0.3418 878.4089 0.147714 -309.687698 -309.680332 -309.679388 -309.719362 27.006 -1593.720375 -1604.207306 -1613.691477 -1482.589159 3598 gdb_3599 CC1OC1C1CN1 5.28739 2.049750 1.793770 1.7917 60.44 -0.2444 0.0943 0.3387 752.3138 0.137137 -325.729080 -325.722099 -325.721154 -325.759978 25.618 -1471.083781 -1480.923123 -1489.813670 -1365.849267 3599 gdb_3600 CC1OC1C1CO1 4.98738 2.187370 1.842510 1.8796 57.34 -0.2633 0.0778 0.3411 724.8937 0.124043 -345.608395 -345.601464 -345.600520 -345.639400 24.969 -1407.623796 -1416.605960 -1424.904139 -1309.193990 3600 gdb_3601 CN1CC1C1CC1 5.19489 1.883030 1.686330 1.3454 67.72 -0.2188 0.0934 0.3122 815.2373 0.160302 -289.789940 -289.782601 -289.781657 -289.821387 27.426 -1645.607212 -1656.999638 -1667.076805 -1527.602262 3601 gdb_3602 CN1CC1C1CN1 5.56193 1.779200 1.520600 0.5503 65.38 -0.2215 0.0771 0.2986 841.6840 0.148878 -305.831164 -305.823903 -305.822959 -305.862694 26.578 -1522.871472 -1533.423663 -1542.907834 -1411.295979 3602 gdb_3603 CN1CC1C1CO1 5.68208 1.782990 1.523710 1.6422 61.59 -0.2285 0.0807 0.3092 824.8743 0.136038 -325.712420 -325.705244 -325.704300 -325.743924 25.856 -1460.629481 -1470.346458 -1479.237633 -1355.775238 3603 gdb_3604 OC1CC1C1CC1 4.92317 2.001280 1.725440 1.4416 63.55 -0.2439 0.0801 0.3240 779.3468 0.148281 -309.680682 -309.673425 -309.672481 -309.712101 27.252 -1589.317772 -1599.873101 -1609.357272 -1478.032816 3604 gdb_3605 OC1CC1C1CO1 4.92819 2.250160 1.893500 2.8370 56.55 -0.2327 0.0828 0.3156 702.2980 0.124890 -345.606444 -345.599788 -345.598844 -345.636975 25.074 -1406.399526 -1415.554255 -1423.852434 -1307.672280 3605 gdb_3606 OC1CC1N1CC1 5.38809 1.928110 1.649220 2.7619 61.84 -0.2279 0.0807 0.3086 784.3891 0.136567 -325.718022 -325.711149 -325.710205 -325.748930 25.972 -1464.144787 -1474.051899 -1482.943074 -1358.916548 3606 gdb_3607 C1C2CC3CC1C23 3.93266 3.931490 2.794150 0.1978 66.48 -0.2578 0.0890 0.3468 584.9857 0.151502 -272.542369 -272.537156 -272.536212 -272.570880 22.080 -1639.200973 -1651.039557 -1660.523728 -1526.347244 3607 gdb_3608 C1C2CC3CC1N23 4.06263 4.061680 2.861500 1.6943 62.48 -0.2197 0.0750 0.2946 562.6006 0.140153 -288.584832 -288.579733 -288.578788 -288.613285 21.132 -1517.242716 -1528.263657 -1537.154204 -1410.729966 3608 gdb_3609 C1C2CC3OC1C23 4.12041 4.098850 2.939870 1.7578 59.35 -0.2354 0.0773 0.3127 542.4212 0.127448 -308.465534 -308.460588 -308.459644 -308.493864 20.549 -1454.653086 -1464.881482 -1473.179661 -1354.800716 3609 gdb_3610 C1C2OC3CN1C23 4.32281 4.199560 3.034230 0.6389 55.83 -0.2136 0.0605 0.2741 517.2626 0.115811 -324.494520 -324.489727 -324.488782 -324.522740 19.604 -1324.237890 -1333.673116 -1341.377671 -1230.693869 3610 gdb_3611 C1C2C3C=CC1C23 4.66484 3.793550 2.909200 0.4223 63.88 -0.2181 0.0198 0.2379 543.2178 0.128063 -271.350701 -271.345847 -271.344903 -271.378832 20.775 -1519.270198 -1529.556953 -1537.855132 -1419.548977 3611 gdb_3612 O1C2C3C=CC1C23 4.87503 3.965090 3.044280 1.5269 56.67 -0.2255 0.0005 0.2260 503.2792 0.103596 -307.265383 -307.260724 -307.259780 -307.293386 19.535 -1329.399152 -1338.030538 -1345.142725 -1242.712549 3612 gdb_3613 C1C2C3CC=C1C23 4.95043 3.639480 2.725940 0.9240 67.04 -0.2073 -0.0286 0.1787 555.8703 0.126737 -271.277972 -271.272890 -271.271946 -271.306301 21.314 -1473.632095 -1483.775778 -1492.073957 -1374.035122 3613 gdb_3614 C1N=C2OC3C1C23 5.26123 3.892550 2.826250 3.6730 54.18 -0.2200 -0.0583 0.1616 500.3382 0.089765 -323.229212 -323.224271 -323.223327 -323.257484 19.835 -1158.097352 -1165.662601 -1172.181792 -1077.956923 3614 gdb_3615 C1C2C3CCC1C23 4.30762 3.490790 2.759190 0.2126 66.01 -0.2495 0.0941 0.3435 591.4854 0.152095 -272.566631 -272.561370 -272.560426 -272.595239 22.175 -1654.425596 -1666.234060 -1675.718231 -1541.632736 3615 gdb_3616 C1C2C3COC1C23 4.56679 3.637820 2.876500 1.6076 58.95 -0.2366 0.0927 0.3293 548.3764 0.128024 -308.486338 -308.481329 -308.480385 -308.514774 20.641 -1467.707783 -1477.896647 -1486.194826 -1367.921929 3616 gdb_3617 C1C2C3OCC1C23 4.56054 3.646840 2.907190 1.6127 58.94 -0.2251 0.0957 0.3208 546.6478 0.127966 -308.483519 -308.478525 -308.477581 -308.511935 20.606 -1465.938835 -1476.137111 -1484.435290 -1366.140431 3617 gdb_3618 C1C2OCC3C2N13 4.72734 3.709680 2.954940 0.5751 55.20 -0.2337 0.0839 0.3177 525.6907 0.116348 -324.521162 -324.516300 -324.515356 -324.549478 19.753 -1340.955985 -1350.347912 -1358.053095 -1247.472204 3618 gdb_3619 C1CC2OC3C1C23 4.48256 3.668850 2.897150 1.6932 58.64 -0.2228 0.0893 0.3122 549.1318 0.127803 -308.483617 -308.478576 -308.477632 -308.512097 20.765 -1466.000331 -1476.169114 -1484.467293 -1366.242088 3619 gdb_3620 C1OC2C3OC1C23 4.75686 3.827200 3.026010 2.1074 51.73 -0.2181 0.0740 0.2921 507.0227 0.103560 -344.395150 -344.390394 -344.389450 -344.423409 19.179 -1274.153259 -1282.723150 -1289.835337 -1187.371275 3620 gdb_3621 C1C2C3C4C1C2N34 5.44299 3.728900 3.450700 1.8913 58.33 -0.2278 0.0765 0.3043 493.0965 0.116433 -287.349937 -287.345518 -287.344574 -287.377721 18.771 -1370.186609 -1379.857150 -1387.562334 -1276.625017 3621 gdb_3622 C1C2C3C4C2C1N34 5.41252 3.739790 3.543600 1.8018 58.85 -0.2259 0.0811 0.3070 490.0515 0.116190 -287.347000 -287.342562 -287.341618 -287.374779 18.888 -1368.343615 -1378.002234 -1385.707417 -1274.778886 3622 gdb_3623 C1C2C3C4C3C2C14 5.27861 3.637310 3.416290 0.0882 62.63 -0.2375 0.1026 0.3400 511.9247 0.127818 -271.304881 -271.300339 -271.299395 -271.332712 19.807 -1490.517735 -1501.000273 -1509.298452 -1390.608262 3623 gdb_3624 C1C2C3C4C3N1C24 5.42551 3.807920 3.554470 1.5952 58.74 -0.2176 0.0810 0.2986 487.0866 0.116192 -287.337578 -287.333162 -287.332218 -287.365326 18.903 -1362.431226 -1372.103649 -1379.808832 -1268.847043 3624 gdb_3625 C1C2C3C4C3N2C14 5.45662 3.766630 3.521290 1.7756 58.80 -0.2210 0.0865 0.3075 489.8385 0.116314 -287.344000 -287.339568 -287.338624 -287.371773 18.869 -1366.461088 -1376.123472 -1383.828655 -1272.892594 3625 gdb_3626 O1C2C3C4C1C2N34 5.74208 3.811530 3.586830 0.2026 50.70 -0.2482 0.0568 0.3049 456.6318 0.092211 -323.268818 -323.264641 -323.263697 -323.296466 17.318 -1182.950474 -1190.995139 -1197.514330 -1102.418479 3626 gdb_3627 O1C2C3C4C3C2C14 5.55800 3.723720 3.556550 1.7358 54.71 -0.2443 0.0837 0.3280 474.7499 0.103786 -307.226474 -307.222180 -307.221236 -307.254170 18.311 -1304.983404 -1313.843831 -1320.956018 -1218.104156 3627 gdb_3628 C1C2C3C2C2C1C32 4.40559 4.355500 3.249660 0.0269 61.98 -0.2174 0.0936 0.3111 514.9266 0.128173 -271.336957 -271.332362 -271.331418 -271.364834 20.053 -1510.645714 -1521.094994 -1529.393173 -1410.765106 3628 gdb_3629 C1C2C3C2C2C3N12 4.62883 4.401830 3.382260 1.5918 58.27 -0.2245 0.0769 0.3013 491.3825 0.116509 -287.377993 -287.373525 -287.372581 -287.405796 19.106 -1387.792002 -1397.431795 -1405.136978 -1294.242333 3629 gdb_3630 C1C2C3C2N2C1C32 4.52563 4.511840 3.329290 1.8073 58.21 -0.2228 0.0788 0.3016 493.7569 0.116555 -287.379629 -287.375147 -287.374203 -287.407453 19.090 -1388.818607 -1398.449615 -1406.154798 -1295.282115 3630 gdb_3631 O1C2C3C2C2C1C32 4.59499 4.582770 3.444380 1.3042 54.11 -0.2327 0.0888 0.3214 473.6380 0.104154 -307.253245 -307.248943 -307.247999 -307.280943 18.428 -1321.782448 -1330.637855 -1337.750042 -1234.904454 3631 gdb_3632 C#Cc1ccn[nH]1 9.51838 1.975120 1.635710 1.7242 62.04 -0.2345 -0.0213 0.2132 695.2956 0.080327 -302.288351 -302.282618 -302.281674 -302.317702 21.341 -1183.279289 -1189.458997 -1195.385192 -1110.449339 3632 gdb_3633 C#Cc1ccno1 9.76796 2.008980 1.666280 2.9145 58.81 -0.2528 -0.0485 0.2043 675.6484 0.067023 -322.135917 -322.130368 -322.129423 -322.165183 20.275 -1099.896520 -1105.303138 -1110.635709 -1033.750796 3633 gdb_3634 C#Cc1cnn[nH]1 9.99253 1.976230 1.649930 4.0454 58.04 -0.2523 -0.0389 0.2135 676.3620 0.068171 -318.323005 -318.317441 -318.316496 -318.352268 20.287 -1056.420814 -1061.817392 -1067.149963 -989.913018 3634 gdb_3635 C#Cc1cnno1 10.29860 2.006020 1.678980 3.7751 55.07 -0.2707 -0.0699 0.2007 657.2493 0.054610 -338.175960 -338.170482 -338.169538 -338.205178 19.651 -976.419692 -980.981682 -985.721885 -916.621222 3635 gdb_3636 C#Cc1c[nH]nc1 9.55607 1.921290 1.599670 2.2269 60.69 -0.2281 -0.0002 0.2280 706.3058 0.080270 -302.288055 -302.282301 -302.281357 -302.317420 21.484 -1183.093546 -1189.260077 -1195.186272 -1110.272381 3636 gdb_3637 C#Cc1c[nH]nn1 9.87528 1.986820 1.654040 4.3471 57.10 -0.2438 -0.0150 0.2288 677.1945 0.068028 -318.321510 -318.315953 -318.315009 -318.350741 20.396 -1055.482688 -1060.883658 -1066.216857 -988.954812 3637 gdb_3638 C#Cc1cnoc1 9.65334 1.919720 1.601280 2.4093 56.59 -0.2496 -0.0317 0.2179 693.5628 0.066987 -322.135797 -322.130212 -322.129268 -322.165112 20.451 -1099.821219 -1105.205246 -1110.538445 -1033.706243 3638 gdb_3639 C#Cc1conn1 9.77480 1.986150 1.650740 3.3419 53.58 -0.2604 -0.0535 0.2069 666.3629 0.054277 -338.175569 -338.170014 -338.169070 -338.204838 20.031 -976.174336 -980.688008 -985.428211 -916.407869 3639 gdb_3640 C#Cc1ncno1 10.20863 2.075990 1.725170 1.6863 53.73 -0.2809 -0.0666 0.2143 645.7090 0.055518 -338.195462 -338.190085 -338.189141 -338.224631 19.038 -988.657372 -993.282741 -998.022944 -928.828154 3640 gdb_3641 C#Cc1cc[nH]n1 9.43113 1.986090 1.640600 2.7542 60.83 -0.2328 -0.0054 0.2274 695.3336 0.080184 -302.286171 -302.280451 -302.279507 -302.315481 21.442 -1181.911319 -1188.099185 -1194.025380 -1109.055642 3641 gdb_3642 C#Cc1nc[nH]n1 9.82529 2.052790 1.698030 2.9231 56.32 -0.2482 -0.0190 0.2292 665.1613 0.068650 -318.344936 -318.339410 -318.338465 -318.374141 20.131 -1070.182714 -1075.603137 -1080.935708 -1003.638522 3642 gdb_3643 C#Cc1cn[nH]n1 9.94865 1.990770 1.658830 0.2602 56.63 -0.2502 -0.0263 0.2239 675.1099 0.068776 -318.327053 -318.321532 -318.320588 -318.356271 20.086 -1058.960971 -1064.384531 -1069.717730 -992.424936 3643 gdb_3644 C#Cc1n[nH]nn1 10.31353 2.056400 1.714540 2.1395 52.68 -0.2707 -0.0435 0.2273 646.8846 0.056456 -334.362330 -334.356970 -334.356026 -334.391449 19.064 -932.493434 -937.128843 -941.869046 -872.272651 3644 gdb_3645 C#Cc1ccon1 9.68151 1.983150 1.645990 2.8953 56.53 -0.2637 -0.0382 0.2255 681.1504 0.066972 -322.133444 -322.127893 -322.126949 -322.162707 20.365 -1098.344690 -1103.750053 -1109.083252 -1032.197084 3645 gdb_3646 C#Cc1ncon1 10.10780 2.046490 1.701910 1.0381 52.08 -0.2778 -0.0529 0.2249 651.7952 0.055460 -338.194242 -338.188862 -338.187918 -338.223412 19.130 -987.891811 -992.515298 -997.255501 -928.063221 3646 gdb_3647 C#Cc1cnon1 9.98363 1.986320 1.656710 3.4069 52.87 -0.2819 -0.0669 0.2150 664.3624 0.054900 -338.156727 -338.151318 -338.150374 -338.185926 19.386 -964.350811 -968.956100 -973.696303 -904.540418 3647 gdb_3648 C#Cc1nnon1 10.22655 2.052530 1.709440 2.5783 49.38 -0.2960 -0.0880 0.2080 637.2897 0.042374 -354.197108 -354.191762 -354.190818 -354.226257 18.783 -841.086081 -844.841722 -848.988929 -787.621686 3648 gdb_3649 c1cnn2c1CC2 6.64978 2.963680 2.104990 2.9336 60.06 -0.2350 0.0333 0.2683 597.8768 0.105219 -303.481839 -303.476542 -303.475597 -303.511020 19.699 -1304.352130 -1312.582538 -1319.694098 -1218.044542 3649 gdb_3650 c1c2n(nn1)CC2 6.97393 2.942370 2.125410 5.1764 56.12 -0.2523 0.0088 0.2611 579.9325 0.093099 -319.515995 -319.510864 -319.509919 -319.544908 18.834 -1177.181156 -1184.626550 -1191.145114 -1097.082770 3650 gdb_3651 c1nc2n(n1)CC2 6.84537 3.044100 2.165380 3.6110 55.31 -0.2556 0.0196 0.2752 572.8344 0.093655 -319.540355 -319.535186 -319.534242 -319.569547 18.587 -1192.467275 -1199.888824 -1206.408015 -1112.543964 3651 gdb_3652 Cc1cn[nH]c1C 3.59338 3.223940 1.735970 2.6618 63.03 -0.2217 0.0291 0.2508 721.2685 0.126210 -304.733723 -304.726411 -304.725467 -304.765920 25.376 -1462.068987 -1470.812070 -1479.110249 -1364.283005 3652 gdb_3653 Cc1cnoc1C 3.58098 3.300230 1.754870 3.3680 59.65 -0.2418 -0.0025 0.2393 704.9581 0.113164 -324.587670 -324.580652 -324.579708 -324.619193 24.301 -1382.690354 -1390.729371 -1398.434554 -1291.218994 3653 gdb_3654 Cc1c(nn[nH]1)C 3.55692 3.394880 1.775370 4.6004 59.43 -0.2382 0.0054 0.2436 697.4367 0.114074 -320.773105 -320.765963 -320.765019 -320.805258 24.383 -1338.177375 -1346.137954 -1353.843137 -1246.741156 3654 gdb_3655 Cc1c(onn1)C 3.52739 3.488470 1.792990 4.1512 56.29 -0.2563 -0.0300 0.2263 681.7208 0.100671 -340.632285 -340.625350 -340.624406 -340.663589 23.796 -1262.082496 -1269.284417 -1276.396604 -1176.851086 3655 gdb_3656 Cc1c(cn[nH]1)N 3.69370 3.272500 1.762510 2.3151 59.64 -0.1973 0.0303 0.2276 692.5555 0.115510 -320.776472 -320.769428 -320.768484 -320.807493 25.132 -1340.290198 -1348.312273 -1356.017456 -1248.143639 3656 gdb_3657 Cc1c(cno1)N 3.63407 3.390870 1.778320 3.9418 56.56 -0.2104 -0.0001 0.2104 676.7214 0.102362 -340.629609 -340.622833 -340.621889 -340.660373 24.068 -1260.403282 -1267.704977 -1274.817164 -1174.833017 3657 gdb_3658 Cc1c(nn[nH]1)N 3.67375 3.444320 1.804840 4.1563 56.20 -0.2096 0.0069 0.2164 668.4957 0.103635 -336.819674 -336.812929 -336.811984 -336.850301 23.976 -1218.795670 -1226.116190 -1233.227750 -1132.779247 3658 gdb_3659 Cc1c(nno1)N 3.64290 3.538150 1.824070 3.9411 53.06 -0.2287 -0.0301 0.1986 652.8042 0.089955 -356.676972 -356.670229 -356.669285 -356.707806 23.379 -1141.519820 -1147.953042 -1154.472233 -1062.370854 3659 gdb_3660 Cc1cn[nH]c1N 3.71752 3.258900 1.762520 3.2758 59.52 -0.2015 0.0381 0.2396 692.6603 0.115439 -320.778723 -320.771681 -320.770737 -320.809729 25.202 -1341.702721 -1349.726051 -1357.431234 -1249.546749 3660 gdb_3661 Cc1c([nH]nn1)N 3.66546 3.448570 1.803030 5.1193 56.13 -0.2150 0.0147 0.2297 668.6440 0.103211 -336.817321 -336.810451 -336.809507 -336.848254 24.268 -1217.319142 -1224.561223 -1231.673410 -1131.494736 3661 gdb_3662 Cc1cnoc1N 3.75341 3.319730 1.784250 3.9006 56.34 -0.2097 0.0145 0.2242 675.4115 0.102298 -340.636727 -340.629883 -340.628939 -340.668109 24.208 -1264.869891 -1272.128915 -1279.241102 -1179.687427 3662 gdb_3663 Cc1c(onn1)N 3.68833 3.503830 1.819620 5.0224 53.57 -0.2228 -0.0137 0.2091 652.8895 0.089469 -356.682218 -356.675370 -356.674426 -356.713365 24.094 -1144.811732 -1151.179066 -1157.698257 -1065.859177 3663 gdb_3664 Cc1c(cn[nH]1)O 3.73655 3.310880 1.774890 1.2915 55.91 -0.2049 0.0258 0.2306 672.8334 0.102811 -340.654233 -340.647305 -340.646361 -340.685424 24.331 -1275.855064 -1283.061377 -1290.173564 -1190.552745 3664 gdb_3665 Cc1c(nn[nH]1)O 3.73929 3.471630 1.820730 3.3047 52.42 -0.2219 -0.0004 0.2215 648.6740 0.091261 -356.699649 -356.693192 -356.692248 -356.730236 22.826 -1155.749841 -1162.362531 -1168.881722 -1076.445881 3665 gdb_3666 Cc1c(nno1)O 3.72056 3.559310 1.839950 2.9041 49.50 -0.2397 -0.0375 0.2023 632.9049 0.077645 -376.554863 -376.548497 -376.547553 -376.585224 22.220 -1077.166262 -1082.947502 -1088.873697 -1004.458049 3666 gdb_3667 Cc1cn[nH]c1O 3.77347 3.284950 1.775600 2.8673 55.24 -0.2106 0.0408 0.2514 673.3183 0.102838 -340.656722 -340.649872 -340.648928 -340.687789 24.230 -1277.416934 -1284.672193 -1291.784380 -1192.036804 3667 gdb_3668 Cc1cc(n[nH]1)C 7.29174 1.951070 1.569250 2.3692 63.81 -0.2276 0.0311 0.2587 793.8460 0.126068 -304.737418 -304.730148 -304.729203 -304.769128 25.553 -1464.387633 -1473.157071 -1481.454623 -1366.296053 3668 gdb_3669 Cc1cc(on1)C 7.58248 1.968790 1.593920 3.0064 60.27 -0.2475 0.0008 0.2483 773.7674 0.113095 -324.592116 -324.585175 -324.584231 -324.623144 24.421 -1385.480259 -1393.567595 -1401.272778 -1293.698282 3669 gdb_3670 Cc1cc(n[nH]1)N 7.44031 1.994410 1.591950 2.1592 60.19 -0.1960 0.0360 0.2320 759.1301 0.115322 -320.785748 -320.778681 -320.777737 -320.817380 25.405 -1346.110971 -1354.118614 -1361.823797 -1254.347820 3670 gdb_3671 Cc1cc(no1)N 7.70021 2.018560 1.618570 3.1721 56.75 -0.2260 0.0088 0.2348 738.6505 0.102564 -340.641282 -340.634670 -340.633726 -340.671701 24.080 -1267.728195 -1275.132801 -1282.244988 -1181.941439 3671 gdb_3672 Cc1cc(n[nH]1)O 7.56568 2.009390 1.603580 2.4854 55.89 -0.2148 0.0292 0.2440 736.1172 0.102979 -340.666160 -340.659386 -340.658442 -340.698490 24.122 -1283.339364 -1290.642313 -1297.754500 -1198.751778 3672 gdb_3673 Cc1cc(no1)O 7.83458 2.033110 1.630580 1.9537 52.61 -0.2470 0.0004 0.2474 716.0947 0.090286 -360.520081 -360.513792 -360.512848 -360.550356 22.655 -1203.944415 -1210.663154 -1217.182345 -1124.804862 3673 gdb_3674 Cc1cncnn1 6.01110 2.754060 1.911120 2.7843 57.36 -0.2363 -0.0706 0.1657 634.1437 0.091479 -319.571638 -319.565723 -319.564779 -319.601765 20.727 -1212.097639 -1219.051067 -1225.570258 -1132.761049 3674 gdb_3675 Cc1cnncn1 6.18294 2.690670 1.896820 3.2499 57.25 -0.2371 -0.0672 0.1700 636.8701 0.091367 -319.572842 -319.566801 -319.565857 -319.605232 20.709 -1212.853160 -1219.727521 -1226.246712 -1134.936623 3675 gdb_3676 Cc1cnnnn1 6.26640 2.735350 1.926920 5.0522 53.66 -0.2565 -0.0879 0.1686 617.7473 0.077777 -335.566430 -335.560367 -335.559423 -335.596868 20.659 -1060.225401 -1066.196777 -1072.122972 -987.461340 3676 gdb_3677 Cc1c[nH]nc1C 3.63992 3.224650 1.746820 1.9520 62.78 -0.2269 0.0334 0.2603 718.0179 0.126214 -304.734646 -304.727519 -304.726575 -304.765730 25.519 -1462.648178 -1471.507350 -1479.805529 -1364.163778 3677 gdb_3678 Cc1c[nH]nc1N 3.76852 3.271790 1.775300 1.7753 59.40 -0.1975 0.0387 0.2361 688.8492 0.115504 -320.783029 -320.776103 -320.775159 -320.813624 25.333 -1344.404775 -1352.500896 -1360.206079 -1251.990897 3678 gdb_3679 Cc1c[nH]nc1O 3.81551 3.304580 1.790430 1.9014 55.40 -0.2139 0.0323 0.2462 669.7796 0.103164 -340.663379 -340.656699 -340.655755 -340.694003 24.129 -1281.594261 -1288.956197 -1296.068384 -1195.936145 3679 gdb_3680 Cc1conc1C 3.63878 3.242230 1.751780 3.2280 58.85 -0.2498 0.0001 0.2499 704.7065 0.113283 -324.586663 -324.579808 -324.578864 -324.617459 24.335 -1382.058452 -1390.199754 -1397.904937 -1290.130894 3680 gdb_3681 Cc1conc1N 3.78750 3.282950 1.782020 3.4669 55.54 -0.2301 0.0088 0.2388 674.9587 0.102779 -340.635968 -340.629419 -340.628475 -340.666206 23.958 -1264.393612 -1271.837751 -1278.949938 -1178.493277 3681 gdb_3682 Cc1conc1O 3.83551 3.315270 1.798000 2.0641 51.68 -0.2538 0.0009 0.2547 656.0448 0.090540 -360.514766 -360.508513 -360.507569 -360.544911 22.563 -1200.609205 -1207.350534 -1213.869725 -1121.388076 3682 gdb_3683 Cc1[nH]nc(n1)C 7.11031 2.090450 1.648600 2.6378 59.28 -0.2450 0.0178 0.2627 752.1120 0.114656 -320.804155 -320.797088 -320.796143 -320.836094 24.286 -1357.661530 -1365.669172 -1373.373728 -1266.091024 3683 gdb_3684 Cc1nc(on1)C 7.42024 2.102540 1.672340 1.5938 55.64 -0.2761 -0.0138 0.2623 733.3854 0.101619 -340.660106 -340.653314 -340.652370 -340.691244 23.266 -1279.540424 -1286.832079 -1293.944266 -1194.204848 3684 gdb_3685 Cc1[nH]nc(n1)N 7.25846 2.148800 1.677990 2.2278 55.81 -0.2076 0.0262 0.2339 716.5243 0.104136 -336.855265 -336.848528 -336.847584 -336.886426 24.040 -1241.129343 -1248.454883 -1255.567070 -1155.448009 3685 gdb_3686 Cc1nc(no1)N 7.51908 2.167950 1.702920 1.8952 52.17 -0.2359 -0.0050 0.2308 697.6880 0.091110 -356.712023 -356.705546 -356.704602 -356.742620 22.978 -1163.514638 -1170.114777 -1176.633968 -1084.216953 3686 gdb_3687 Cc1[nH]nc(n1)O 7.30815 2.169890 1.690680 3.4735 51.51 -0.2303 0.0165 0.2468 694.5581 0.091921 -356.732861 -356.726480 -356.725536 -356.763609 22.572 -1176.590670 -1183.251051 -1189.770242 -1097.387739 3687 gdb_3688 Cc1nc(no1)O 7.58220 2.186730 1.715340 3.3509 48.02 -0.2620 -0.0173 0.2448 676.4096 0.078737 -376.587043 -376.580822 -376.579877 -376.617925 21.523 -1097.359501 -1103.231731 -1109.157298 -1024.978221 3688 gdb_3689 Cc1nccnn1 5.99624 2.815730 1.938940 2.2358 57.57 -0.2342 -0.0709 0.1633 628.3686 0.091389 -319.573117 -319.567234 -319.566290 -319.603096 20.750 -1213.025725 -1219.999233 -1226.518424 -1133.596264 3689 gdb_3690 Cc1ncnnn1 6.30421 2.817370 1.970850 3.0693 53.18 -0.2533 -0.0920 0.1613 607.5680 0.078692 -335.598739 -335.592751 -335.591807 -335.629295 20.236 -1080.499589 -1086.518028 -1092.444223 -1007.809574 3690 gdb_3691 Cc1[nH]c(nn1)C 7.27251 2.053170 1.633830 5.4880 59.86 -0.2395 0.0246 0.2641 757.1310 0.114286 -320.795216 -320.788281 -320.787337 -320.826056 24.486 -1352.052227 -1360.142700 -1367.847883 -1259.792088 3691 gdb_3692 Cc1nnc(o1)C 7.10250 2.162530 1.692760 3.5228 55.94 -0.2620 -0.0009 0.2611 725.9997 0.101749 -340.669862 -340.663190 -340.662246 -340.700439 23.230 -1285.662402 -1293.029358 -1300.141545 -1199.974793 3692 gdb_3693 Cc1[nH]c(=O)[nH]n1 7.33338 2.159280 1.685670 3.2974 51.95 -0.2205 0.0218 0.2422 694.1501 0.091830 -356.748545 -356.742198 -356.741254 -356.778620 22.808 -1186.432521 -1193.114237 -1199.633428 -1106.807277 3693 gdb_3694 Cc1n[nH]c(=O)o1 7.25879 2.263050 1.743920 3.0009 48.42 -0.2451 0.0033 0.2484 666.3047 0.079198 -376.622509 -376.616399 -376.615455 -376.652440 21.510 -1119.614735 -1125.556618 -1131.482813 -1046.636694 3694 gdb_3695 Cc1cc([nH]n1)N 7.43277 1.991470 1.590710 3.1251 60.16 -0.2023 0.0433 0.2457 759.8392 0.115209 -320.782523 -320.775492 -320.774547 -320.813287 25.486 -1344.087255 -1352.117488 -1359.822043 -1251.779426 3695 gdb_3696 Cc1nc([nH]n1)N 7.23082 2.148070 1.676900 3.2121 55.71 -0.2200 0.0354 0.2555 717.0252 0.104074 -336.853985 -336.847324 -336.846379 -336.884262 24.154 -1240.326132 -1247.699363 -1254.810922 -1154.090080 3696 gdb_3697 Cc1cc([nH]n1)O 7.55069 2.006270 1.600850 2.6279 55.64 -0.2146 0.0456 0.2602 736.9190 0.102772 -340.660793 -340.654071 -340.653127 -340.691202 24.407 -1279.971523 -1287.307103 -1294.419290 -1194.178492 3697 gdb_3698 Cc1nc([nH]n1)O 7.34460 2.166550 1.690550 1.6812 51.28 -0.2365 0.0333 0.2697 694.5726 0.091918 -356.733974 -356.727706 -356.726762 -356.763948 22.679 -1177.289088 -1184.020377 -1190.539568 -1097.600465 3698 gdb_3699 Cc1c(c[nH]n1)N 3.73730 3.289190 1.772950 2.4807 59.57 -0.1916 0.0358 0.2274 688.8918 0.115244 -320.777491 -320.770465 -320.769521 -320.808243 25.509 -1340.929630 -1348.963000 -1356.668183 -1248.614271 3699 gdb_3700 Cc1c(c[nH]n1)O 3.74973 3.331230 1.783690 0.5157 55.53 -0.2077 0.0293 0.2371 670.0325 0.102681 -340.654465 -340.647629 -340.646685 -340.685112 24.496 -1276.000646 -1283.264690 -1290.376877 -1190.356963 3700 gdb_3701 Cc1c(n[nH]n1)C 3.59589 3.412480 1.789730 0.6497 58.70 -0.2461 0.0073 0.2534 693.1978 0.114674 -320.779994 -320.773005 -320.772061 -320.811211 24.293 -1342.500285 -1350.556873 -1358.262056 -1250.476717 3701 gdb_3702 Cc1c(n[nH]n1)N 3.71138 3.474280 1.819170 1.4768 55.55 -0.2120 0.0121 0.2240 663.9821 0.103997 -336.827390 -336.820658 -336.819714 -336.857867 24.145 -1223.637530 -1230.966208 -1238.078395 -1137.526980 3702 gdb_3703 Cc1c(n[nH]n1)O 3.75840 3.506810 1.834730 0.8337 51.65 -0.2301 0.0046 0.2347 645.0630 0.091585 -356.705991 -356.699516 -356.698572 -356.736444 22.940 -1159.729503 -1166.330898 -1172.850089 -1080.341457 3703 gdb_3704 CC1=NOC(=N)O1 7.32521 2.281100 1.758520 2.6514 49.80 -0.2531 -0.0087 0.2444 667.7146 0.078292 -376.570141 -376.564178 -376.563234 -376.599917 21.323 -1086.753344 -1092.787471 -1098.713666 -1013.678039 3704 gdb_3705 Cc1[nH]c(=O)on1 7.53520 2.181990 1.710140 5.6376 48.36 -0.2562 -0.0015 0.2546 676.4726 0.078985 -376.604793 -376.598768 -376.597824 -376.634607 21.512 -1108.497786 -1114.493007 -1120.419202 -1035.446326 3705 gdb_3706 Cc1noc(=O)o1 7.46415 2.286430 1.769610 4.3069 44.83 -0.2863 -0.0180 0.2683 649.0206 0.066413 -396.477101 -396.471352 -396.470408 -396.506743 20.108 -1040.640845 -1045.920706 -1051.253905 -974.219018 3706 gdb_3707 Cc1cc(on1)N 7.74380 2.018470 1.619530 3.6044 56.97 -0.2139 0.0205 0.2344 738.1728 0.102364 -340.641866 -340.635241 -340.634297 -340.672090 24.350 -1268.094660 -1275.491109 -1282.603296 -1182.185540 3707 gdb_3708 Cc1nc(on1)N 7.56600 2.168420 1.704870 2.6757 52.25 -0.2410 0.0111 0.2521 696.9610 0.091162 -356.714706 -356.708346 -356.707402 -356.744664 23.105 -1165.198244 -1171.871802 -1178.390993 -1085.499581 3708 gdb_3709 Cc1c(con1)N 3.75327 3.301390 1.780290 3.8733 55.74 -0.2146 0.0035 0.2181 675.0011 0.102447 -340.629283 -340.622621 -340.621677 -340.659656 24.167 -1260.198714 -1267.571945 -1274.684132 -1174.383094 3709 gdb_3710 Cc1c(non1)C 3.59299 3.414860 1.789740 4.0696 55.13 -0.2902 -0.0326 0.2576 681.9821 0.101172 -340.615011 -340.608289 -340.607345 -340.645741 23.463 -1251.242906 -1258.578486 -1265.690673 -1165.651306 3710 gdb_3711 Cc1c(non1)N 3.73315 3.466580 1.821710 4.6461 52.04 -0.2461 -0.0250 0.2211 651.9948 0.090578 -356.663387 -356.656969 -356.656025 -356.693521 23.165 -1132.995110 -1139.632273 -1146.151464 -1053.406888 3711 gdb_3712 CCc1ccn[nH]1 6.80861 1.871300 1.636720 2.6876 62.61 -0.2313 0.0261 0.2573 780.9249 0.127531 -304.728323 -304.721644 -304.720700 -304.759587 24.075 -1458.680439 -1467.820735 -1476.118914 -1360.308990 3712 gdb_3713 CCc1ccno1 6.96130 1.946640 1.667850 3.0629 59.36 -0.2518 -0.0069 0.2449 754.7058 0.114351 -324.581906 -324.575436 -324.574491 -324.612826 23.049 -1379.073392 -1387.456284 -1395.160840 -1287.223644 3713 gdb_3714 CCc1cnn[nH]1 7.11252 1.878220 1.638860 4.8710 58.79 -0.2501 0.0024 0.2525 762.3412 0.115437 -320.764569 -320.758051 -320.757107 -320.795711 23.043 -1332.820958 -1341.173103 -1348.878286 -1240.750328 3714 gdb_3715 CCc1cnno1 7.28973 1.933870 1.671040 4.0989 55.89 -0.2692 -0.0348 0.2344 738.0723 0.101805 -340.623773 -340.617316 -340.616372 -340.654655 22.606 -1256.741140 -1264.243010 -1271.355197 -1171.244921 3715 gdb_3716 CCc1c[nH]nc1 6.85545 1.816990 1.593590 2.2314 62.33 -0.2324 0.0266 0.2590 794.2946 0.127511 -304.725676 -304.719005 -304.718061 -304.756886 24.109 -1457.019422 -1466.164738 -1474.462917 -1358.614088 3716 gdb_3717 CCc1c[nH]nn1 7.05638 1.904540 1.653010 4.0273 58.84 -0.2496 0.0024 0.2519 759.0825 0.115359 -320.764992 -320.758501 -320.757557 -320.796040 23.119 -1333.086395 -1341.455482 -1349.160665 -1240.956778 3717 gdb_3718 CCc1cnoc1 6.94839 1.822230 1.585210 3.2791 58.51 -0.2544 -0.0084 0.2460 781.6857 0.114370 -324.576188 -324.569714 -324.568770 -324.607192 23.027 -1375.485295 -1383.865678 -1391.570861 -1283.688259 3718 gdb_3719 CCc1conn1 7.43139 1.925790 1.558880 3.8266 54.89 -0.2681 -0.0355 0.2326 757.6439 0.101698 -340.620294 -340.613864 -340.612920 -340.651413 22.581 -1254.558036 -1262.076849 -1269.189036 -1169.210537 3719 gdb_3720 CCc1[nH]ncn1 7.27666 1.947580 1.649760 3.0213 58.19 -0.2552 0.0145 0.2698 752.8529 0.116214 -320.793141 -320.786681 -320.785737 -320.824360 22.751 -1350.750146 -1359.138686 -1366.843869 -1258.727833 3720 gdb_3721 CCc1ncno1 7.18421 2.003230 1.727390 1.9727 54.73 -0.2855 -0.0226 0.2629 724.0900 0.102900 -340.647224 -340.640879 -340.639935 -340.678449 21.870 -1271.456853 -1279.029004 -1286.141191 -1186.175870 3721 gdb_3722 CCc1cc[nH]n1 6.81263 1.883760 1.632460 1.9280 62.54 -0.2393 0.0281 0.2674 781.2499 0.127347 -304.728720 -304.722039 -304.721095 -304.760046 24.219 -1458.929560 -1468.068601 -1476.366780 -1360.597017 3722 gdb_3723 CCc1nc[nH]n1 7.06950 1.970160 1.687410 2.3232 58.28 -0.2562 0.0127 0.2689 746.5120 0.116034 -320.792773 -320.786328 -320.785384 -320.823648 22.890 -1350.519222 -1358.917175 -1366.622358 -1258.281047 3723 gdb_3724 CCc1cn[nH]n1 7.04001 1.883860 1.665550 0.5055 58.34 -0.2583 -0.0005 0.2579 759.1156 0.116027 -320.770681 -320.764186 -320.763242 -320.801981 22.862 -1336.656293 -1345.022871 -1352.728054 -1244.684809 3724 gdb_3725 CCc1n[nH]nn1 7.26294 1.966760 1.715820 1.9966 54.61 -0.2866 -0.0240 0.2625 727.3957 0.103844 -336.811524 -336.805191 -336.804247 -336.842703 21.873 -1213.681472 -1221.260526 -1228.372713 -1128.011433 3725 gdb_3726 CCc1ccon1 6.97654 1.885830 1.627300 2.8569 58.67 -0.2611 -0.0058 0.2552 767.4371 0.114278 -324.579943 -324.573481 -324.572537 -324.610824 23.126 -1377.841592 -1386.229504 -1393.934687 -1285.967371 3726 gdb_3727 CCc1ncon1 7.20798 1.968050 1.689510 1.1660 54.44 -0.2903 -0.0227 0.2676 732.5749 0.102894 -340.645686 -340.639404 -340.638460 -340.676378 21.918 -1270.491744 -1278.103429 -1285.215616 -1184.876299 3727 gdb_3728 CCc1cnon1 7.10211 1.889730 1.641980 3.7874 54.89 -0.2997 -0.0414 0.2583 749.9674 0.102220 -340.604189 -340.597835 -340.596891 -340.635149 22.183 -1244.452003 -1252.018507 -1259.130694 -1159.004730 3728 gdb_3729 CCc1nnon1 7.25191 1.971930 1.703320 2.8572 51.43 -0.3167 -0.0687 0.2480 717.4002 0.089852 -356.649302 -356.643036 -356.642092 -356.680079 21.552 -1124.156646 -1130.889190 -1137.408381 -1044.971912 3729 gdb_3730 CCn1cccn1 6.79423 2.019520 1.737760 2.2096 62.93 -0.2366 0.0261 0.2626 747.6510 0.127378 -304.724717 -304.718192 -304.717248 -304.755771 23.551 -1456.417641 -1465.654574 -1473.952753 -1357.914416 3730 gdb_3731 CCn1ccnn1 7.03098 2.003820 1.760240 4.5391 58.79 -0.2554 0.0031 0.2585 729.4899 0.115235 -320.761312 -320.754880 -320.753935 -320.792587 22.628 -1330.777162 -1339.183272 -1346.887828 -1238.789990 3731 gdb_3732 CCn1cncn1 7.15367 2.025480 1.748010 3.2434 58.28 -0.2607 0.0109 0.2717 727.0316 0.116170 -320.786981 -320.780664 -320.779720 -320.817692 22.234 -1346.884690 -1355.362964 -1363.068147 -1254.543603 3732 gdb_3733 CCn1cnnc1 7.04926 1.946970 1.719100 6.1034 57.79 -0.2475 0.0189 0.2664 739.1833 0.115435 -320.774305 -320.767855 -320.766911 -320.805382 22.638 -1338.930386 -1347.325201 -1355.030384 -1246.818967 3733 gdb_3734 CCn1cnnn1 7.26260 2.019430 1.774650 5.8370 54.50 -0.2805 -0.0133 0.2672 709.8487 0.103318 -336.802659 -336.796362 -336.795418 -336.833664 21.645 -1208.118605 -1215.720249 -1222.832436 -1122.339380 3734 gdb_3735 CCn1nccn1 6.89105 2.074770 1.812040 0.6337 59.12 -0.2569 0.0007 0.2576 717.6135 0.115917 -320.768781 -320.762423 -320.761479 -320.799831 22.306 -1335.464026 -1343.916573 -1351.621756 -1243.335665 3735 gdb_3736 CCn1ncnn1 7.31494 2.075980 1.802290 2.9968 55.02 -0.2884 -0.0220 0.2664 701.3926 0.103868 -336.808333 -336.802123 -336.801179 -336.839142 21.349 -1211.679091 -1219.335328 -1226.447515 -1125.776874 3736 gdb_3737 CCn1nnnn1 7.43112 2.070420 1.837310 4.9881 51.22 -0.3169 -0.0439 0.2730 683.3730 0.091004 -352.829520 -352.823336 -352.822391 -352.860599 20.751 -1076.369953 -1083.153325 -1089.671889 -997.014537 3737 gdb_3738 Cc1cnn(c1)C 7.14287 2.009980 1.600290 2.2288 64.09 -0.2255 0.0279 0.2534 780.9089 0.126236 -304.726439 -304.719229 -304.718285 -304.758379 24.805 -1457.498212 -1466.305300 -1474.603479 -1359.550959 3738 gdb_3739 Cc1cn(nn1)C 7.66490 2.036420 1.642060 4.2223 60.23 -0.2439 0.0060 0.2499 754.2101 0.114118 -320.766684 -320.759646 -320.758702 -320.798504 23.909 -1334.148140 -1342.173980 -1349.879163 -1242.502961 3739 gdb_3740 Cn1cc(cn1)N 7.33690 2.045130 1.619250 2.5426 60.89 -0.1914 0.0299 0.2212 747.7096 0.115351 -320.769272 -320.762279 -320.761335 -320.800604 24.701 -1335.772133 -1343.826211 -1351.531394 -1243.820729 3740 gdb_3741 Cn1cc(nn1)N 7.91751 2.078050 1.667270 4.0477 57.06 -0.2081 0.0075 0.2155 719.7891 0.103619 -336.813559 -336.806946 -336.806002 -336.843992 23.605 -1214.958453 -1222.361804 -1229.473991 -1128.820293 3741 gdb_3742 Cn1cc(cn1)O 7.40863 2.060360 1.628810 0.8201 56.55 -0.2082 0.0243 0.2325 725.2407 0.102836 -340.646339 -340.639599 -340.638655 -340.677607 23.655 -1270.901508 -1278.225793 -1285.337980 -1185.647508 3742 gdb_3743 Cn1cc(nn1)O 8.03971 2.095990 1.680270 3.0658 52.77 -0.2270 -0.0003 0.2266 696.8324 0.091379 -356.693135 -356.686900 -356.685956 -356.723234 22.267 -1151.662248 -1158.414244 -1164.933435 -1072.052063 3743 gdb_3744 Cc1ccn(n1)C 6.53296 2.139530 1.644830 1.9656 64.20 -0.2287 0.0301 0.2589 764.3023 0.126086 -304.729640 -304.722440 -304.721496 -304.761946 24.889 -1459.506868 -1468.320232 -1476.618411 -1361.789284 3744 gdb_3745 Cn1ccc(n1)N 6.69705 2.185460 1.668770 1.7751 60.90 -0.1950 0.0352 0.2302 730.7315 0.115600 -320.777849 -320.771048 -320.770104 -320.808741 24.570 -1341.154278 -1349.328838 -1357.034021 -1248.926770 3745 gdb_3746 Cn1ccc(n1)O 6.76738 2.205450 1.680980 2.3359 56.45 -0.2132 0.0280 0.2412 708.1475 0.103371 -340.657975 -340.651529 -340.650585 -340.688556 23.232 -1278.203203 -1285.711975 -1292.824162 -1192.518104 3746 gdb_3747 Cc1ncn(n1)C 7.04007 2.158330 1.686720 2.7034 59.61 -0.2487 0.0160 0.2646 737.7455 0.114983 -320.794248 -320.787391 -320.786447 -320.825326 23.582 -1351.444798 -1359.584217 -1367.289400 -1259.334007 3747 gdb_3748 Cn1cnc(n1)N 7.26739 2.208460 1.714870 2.2355 56.30 -0.2089 0.0214 0.2303 703.3451 0.104548 -336.845442 -336.838983 -336.838039 -336.875644 23.247 -1234.965322 -1242.465310 -1249.577497 -1148.682207 3748 gdb_3749 Cn1cnc(n1)O 7.43829 2.218650 1.727540 3.0677 51.91 -0.2323 0.0118 0.2441 682.1995 0.092289 -356.723059 -356.716928 -356.715984 -356.753048 21.817 -1170.439827 -1177.257085 -1183.776276 -1090.760617 3749 gdb_3750 Cn1cn[nH]c1=O 4.18924 3.434590 1.910160 2.6812 51.23 -0.2228 0.0134 0.2362 622.9785 0.092206 -356.736238 -356.729946 -356.729002 -356.766515 21.971 -1178.709768 -1185.425997 -1191.945188 -1099.211280 3750 gdb_3751 CN1C=NOC1=N 4.18894 3.443850 1.912640 3.5698 52.72 -0.2243 0.0024 0.2268 625.4992 0.090913 -356.684693 -356.678225 -356.677281 -356.716883 22.060 -1146.364817 -1152.970604 -1159.489795 -1068.066754 3751 gdb_3752 Cn1cnoc1=O 4.22483 3.478780 1.931270 5.2127 47.81 -0.2562 -0.0109 0.2452 608.0715 0.079273 -376.591176 -376.585148 -376.584204 -376.621335 20.711 -1099.952996 -1105.946334 -1111.872529 -1027.118026 3752 gdb_3753 Cc1cnn(n1)C 6.96095 2.154390 1.679990 0.3156 60.25 -0.2452 0.0049 0.2501 740.5243 0.114649 -320.773768 -320.766719 -320.765775 -320.805975 23.628 -1338.593414 -1346.612351 -1354.317534 -1247.191080 3753 gdb_3754 Cn1ncc(n1)N 7.13247 2.204470 1.705700 1.3180 57.15 -0.2105 0.0095 0.2200 706.6413 0.104073 -336.821088 -336.814430 -336.813486 -336.852076 23.372 -1219.682968 -1227.058081 -1234.170268 -1133.893075 3754 gdb_3755 Cn1ncc(n1)O 7.20853 2.223800 1.717970 1.5836 52.81 -0.2303 0.0013 0.2316 684.4113 0.091782 -356.699504 -356.693200 -356.692256 -356.730145 22.048 -1155.658852 -1162.367551 -1168.886742 -1076.388778 3755 gdb_3756 Cc1ccnn1C 3.91657 3.291110 1.829340 2.6165 63.26 -0.2280 0.0294 0.2575 692.9022 0.126405 -304.728655 -304.721661 -304.720717 -304.759781 24.677 -1458.888772 -1467.831402 -1476.129581 -1360.430727 3756 gdb_3757 Cn1c(ccn1)N 4.00095 3.375670 1.859590 3.2814 59.79 -0.2043 0.0395 0.2438 664.5971 0.115625 -320.774349 -320.767547 -320.766603 -320.805010 24.464 -1338.957996 -1347.131929 -1354.837112 -1246.585534 3757 gdb_3758 Cn1c(ccn1)O 4.05076 3.420090 1.876530 2.7379 55.69 -0.2145 0.0402 0.2546 645.1519 0.103009 -340.652570 -340.645874 -340.644930 -340.683600 23.555 -1274.811516 -1282.163412 -1289.275599 -1189.408169 3758 gdb_3759 Cc1ncnn1C 3.85029 3.484610 1.872190 3.3698 58.72 -0.2498 0.0128 0.2626 668.8616 0.115018 -320.793580 -320.786635 -320.785691 -320.825637 23.487 -1351.025622 -1359.109820 -1366.815003 -1259.529162 3759 gdb_3760 Cn1c(ncn1)N 3.96556 3.574330 1.908400 3.6573 55.14 -0.2235 0.0286 0.2521 639.2559 0.104522 -336.843788 -336.837238 -336.836294 -336.874272 23.129 -1233.927423 -1241.370307 -1248.482494 -1147.821265 3760 gdb_3761 Cn1c(ncn1)O 4.01135 3.627790 1.928170 2.3546 51.14 -0.2387 0.0262 0.2649 619.9750 0.092242 -356.724118 -356.717838 -356.716893 -356.754601 21.869 -1171.104359 -1177.828118 -1184.346681 -1091.735138 3761 gdb_3762 Cn1c(=O)[nH]cn1 4.06675 3.572730 1.925060 2.4733 51.72 -0.2197 0.0147 0.2344 620.2947 0.092139 -356.737615 -356.731384 -356.730440 -356.767779 21.938 -1179.573848 -1186.328355 -1192.847546 -1100.004452 3762 gdb_3763 CN1N=COC1=N 4.06100 3.607750 1.933910 1.4073 53.03 -0.2128 0.0024 0.2152 621.3360 0.091052 -356.700248 -356.693838 -356.692894 -356.731272 22.052 -1156.125719 -1162.767902 -1169.287093 -1077.095981 3763 gdb_3764 Cn1c(=O)ocn1 4.12512 3.630540 1.954970 2.5479 47.92 -0.2446 -0.0053 0.2392 602.9633 0.079569 -376.609234 -376.603241 -376.602297 -376.639306 20.600 -1111.284554 -1117.299855 -1123.226050 -1038.394991 3764 gdb_3765 Cc1nnn(n1)C 7.49234 2.173770 1.721270 2.4901 56.13 -0.2756 -0.0171 0.2585 715.5256 0.102635 -336.816043 -336.809205 -336.808261 -336.847770 22.699 -1216.517185 -1223.779347 -1230.891534 -1131.191022 3765 gdb_3766 Cn1nc(nn1)N 7.72177 2.230310 1.752390 2.5088 52.99 -0.2308 -0.0127 0.2182 680.5865 0.092268 -352.866322 -352.859988 -352.859044 -352.896443 22.390 -1099.463539 -1106.152785 -1112.671976 -1019.506970 3766 gdb_3767 Cn1nc(nn1)O 7.89348 2.242160 1.765690 1.5153 48.72 -0.2587 -0.0235 0.2352 659.5525 0.080042 -372.742383 -372.736405 -372.735461 -372.772261 20.874 -1033.961640 -1039.985726 -1045.911921 -960.590150 3767 gdb_3768 Cc1cnnn1C 3.94842 3.328250 1.847840 4.8814 59.28 -0.2455 0.0071 0.2526 674.6334 0.114432 -320.766344 -320.759525 -320.758581 -320.797188 23.725 -1333.934787 -1342.098051 -1349.803234 -1241.677159 3768 gdb_3769 Cn1c(cnn1)N 4.04827 3.408860 1.879030 5.3839 55.99 -0.2197 0.0170 0.2368 646.0584 0.103569 -336.811099 -336.804460 -336.803515 -336.841556 23.554 -1213.414781 -1220.801817 -1227.913376 -1127.291681 3769 gdb_3770 Cn1c(cnn1)O 4.11214 3.443930 1.896700 4.5328 51.95 -0.2333 0.0149 0.2482 626.6552 0.091046 -356.687774 -356.681320 -356.680376 -356.718237 22.537 -1148.298172 -1154.912744 -1161.431935 -1068.916401 3770 gdb_3771 CN1N=NNC1=N 4.13176 3.545980 1.931400 1.1030 53.19 -0.2165 -0.0138 0.2027 619.9974 0.091175 -352.845678 -352.839014 -352.838070 -352.876901 22.728 -1086.509243 -1092.991411 -1099.510602 -1007.244189 3771 gdb_3772 Cn1c(=O)[nH]nn1 4.12379 3.605260 1.947340 0.4801 48.26 -0.2507 -0.0251 0.2255 602.5709 0.079764 -372.755216 -372.749043 -372.748099 -372.785539 21.082 -1042.014463 -1047.916185 -1053.842380 -968.922214 3772 gdb_3773 CN1N=NOC1=N 4.11911 3.621110 1.950710 2.0796 49.86 -0.2470 -0.0406 0.2064 605.1010 0.078280 -372.708066 -372.701644 -372.700700 -372.741357 21.418 -1012.427413 -1018.172886 -1024.099081 -941.197612 3773 gdb_3774 Cn1c(=O)onn1 4.15275 3.660550 1.969970 3.4599 44.89 -0.2838 -0.0538 0.2300 587.6856 0.066640 -392.612820 -392.606835 -392.605891 -392.643045 20.078 -964.930629 -970.061771 -975.394970 -898.514449 3774 gdb_3775 CN=c1[nH]cno1 7.88899 2.130330 1.695120 3.2942 53.98 -0.2201 0.0006 0.2207 696.2656 0.090384 -356.677429 -356.670767 -356.669823 -356.709383 22.532 -1141.806591 -1148.290642 -1154.809833 -1063.360436 3775 gdb_3776 CN=c1[nH]nn[nH]1 8.10639 2.090560 1.679540 1.2641 53.72 -0.2152 -0.0187 0.1965 696.8808 0.090664 -352.836930 -352.830084 -352.829139 -352.867944 23.081 -1081.019794 -1087.387756 -1093.906319 -1001.623591 3776 gdb_3777 CN=c1ocno1 8.13715 2.143460 1.714550 1.1809 50.10 -0.2483 -0.0165 0.2319 680.6174 0.078092 -376.547304 -376.541009 -376.540065 -376.578657 20.968 -1072.422921 -1078.248715 -1084.174910 -1000.337197 3777 gdb_3778 CN=c1onno1 8.46181 2.129710 1.719580 1.6238 47.01 -0.2754 -0.0691 0.2063 666.1611 0.065178 -392.552088 -392.545902 -392.544958 -392.582691 20.498 -926.820753 -931.825765 -937.158964 -860.641771 3778 gdb_3779 CNc1ccn[nH]1 7.68162 1.978320 1.592620 3.5604 59.61 -0.1980 0.0399 0.2379 751.9625 0.116100 -320.767103 -320.760501 -320.759557 -320.797594 23.989 -1334.411066 -1342.710500 -1350.415683 -1241.931927 3779 gdb_3780 CNc1ccno1 7.61804 2.089980 1.664170 3.9931 57.30 -0.2065 0.0175 0.2240 718.8532 0.102917 -340.625366 -340.618870 -340.617926 -340.655883 23.074 -1257.740762 -1265.218159 -1272.330346 -1172.015502 3780 gdb_3781 CNc1cnn[nH]1 7.88933 1.994000 1.611430 5.6746 56.06 -0.2145 0.0150 0.2295 730.9188 0.103946 -336.802871 -336.796432 -336.795488 -336.833246 23.012 -1208.251637 -1215.764175 -1222.876362 -1122.077081 3781 gdb_3782 CNc1cnno1 8.12202 2.033950 1.647160 5.3308 54.60 -0.2211 -0.0114 0.2097 709.3096 0.089811 -356.669324 -356.662567 -356.661623 -356.700111 23.263 -1136.720631 -1143.145068 -1149.664259 -1057.542173 3782 gdb_3783 CNc1c[nH]nc1 7.52849 1.960000 1.578380 2.6227 59.58 -0.1876 0.0298 0.2174 756.6665 0.116134 -320.761539 -320.754969 -320.754025 -320.792096 23.952 -1330.919606 -1339.239120 -1346.944303 -1238.481883 3783 gdb_3784 CNc1c[nH]nn1 7.86683 2.003120 1.624990 4.0423 56.14 -0.2023 0.0070 0.2093 729.4535 0.104030 -336.805704 -336.799304 -336.798360 -336.836067 22.928 -1210.029370 -1217.566380 -1224.678567 -1123.847284 3784 gdb_3785 CNc1cnoc1 7.69837 1.948750 1.575310 4.0710 55.77 -0.2106 -0.0024 0.2082 745.0420 0.103085 -340.613243 -340.606938 -340.605994 -340.643505 22.754 -1250.133470 -1257.730721 -1264.842908 -1164.248196 3785 gdb_3786 CNc1conn1 7.90839 2.004820 1.623660 4.3688 52.59 -0.2206 -0.0314 0.1892 717.2421 0.090623 -356.659922 -356.653641 -356.652696 -356.690236 22.158 -1130.820791 -1137.543923 -1144.062486 -1051.345521 3786 gdb_3787 CNc1[nH]ncn1 7.78489 2.087810 1.674810 4.1120 55.35 -0.2148 0.0364 0.2512 713.2982 0.104710 -336.836792 -336.830311 -336.829366 -336.867258 22.815 -1229.537370 -1237.023552 -1244.135111 -1143.419917 3787 gdb_3788 CNc1ncno1 7.96841 2.143920 1.711020 3.4272 52.47 -0.2335 0.0076 0.2411 691.0178 0.091696 -356.696744 -356.690383 -356.689439 -356.727281 21.796 -1153.926928 -1160.599858 -1167.119049 -1074.591592 3788 gdb_3789 CNc1cc[nH]n1 7.52373 2.000360 1.614660 1.4579 59.75 -0.1900 0.0346 0.2246 748.1455 0.116058 -320.770329 -320.763711 -320.762767 -320.800923 24.025 -1336.435410 -1344.724804 -1352.429987 -1244.020905 3789 gdb_3790 CNc1nc[nH]n1 7.80970 2.099560 1.679290 1.5466 55.52 -0.2031 0.0220 0.2251 712.6786 0.104760 -336.838171 -336.831746 -336.830802 -336.868507 22.784 -1230.402704 -1237.924027 -1245.036214 -1144.203676 3790 gdb_3791 CNc1cn[nH]n1 7.79974 2.018830 1.633490 1.5447 55.72 -0.2067 0.0068 0.2135 726.3864 0.104677 -336.811744 -336.805321 -336.804376 -336.842191 22.741 -1213.819524 -1221.342102 -1228.453662 -1127.690149 3791 gdb_3792 CNc1n[nH]nn1 8.07423 2.108860 1.698470 2.2237 52.12 -0.2232 -0.0165 0.2066 693.3593 0.092650 -352.855499 -352.849220 -352.848276 -352.885842 21.728 -1092.672009 -1099.395768 -1105.914959 -1012.854747 3792 gdb_3793 CNc1ccon1 7.68896 1.987860 1.613880 3.2565 56.00 -0.2186 0.0037 0.2223 735.8439 0.103118 -340.622406 -340.616019 -340.615075 -340.652921 22.767 -1255.883335 -1263.429131 -1270.541318 -1170.156820 3793 gdb_3794 CNc1ncon1 8.01989 2.084710 1.675730 1.8419 51.81 -0.2306 -0.0091 0.2215 701.4606 0.091707 -356.692640 -356.686363 -356.685419 -356.722954 21.761 -1151.351631 -1158.077272 -1164.596463 -1071.876361 3794 gdb_3795 CNc1cnon1 7.80865 2.006130 1.627040 4.7042 52.40 -0.2361 -0.0324 0.2037 717.2979 0.091011 -356.645883 -356.639597 -356.638653 -356.676371 21.898 -1122.011192 -1128.731186 -1135.250377 -1042.645109 3795 gdb_3796 CNc1nnon1 8.25739 2.073630 1.678280 3.9986 48.88 -0.2498 -0.0573 0.1925 688.0612 0.078692 -372.694726 -372.688469 -372.687525 -372.725085 21.330 -1004.056443 -1009.905454 -1015.831649 -930.986785 3796 gdb_3797 COc1ccn[nH]1 7.63907 2.112790 1.672810 3.1349 55.69 -0.2128 0.0403 0.2531 710.3081 0.103609 -340.638326 -340.631969 -340.631024 -340.668795 22.691 -1265.873278 -1273.437899 -1280.549459 -1180.117898 3797 gdb_3798 COc1ccno1 7.76491 2.183610 1.722960 2.2807 52.79 -0.2298 0.0072 0.2370 684.8041 0.090582 -360.497612 -360.491441 -360.490497 -360.527954 21.538 -1189.844915 -1196.637700 -1203.156891 -1110.747406 3798 gdb_3799 COc1cnno1 8.25599 2.127780 1.710150 3.8297 50.08 -0.2453 -0.0254 0.2199 674.1919 0.077415 -376.539208 -376.532781 -376.531837 -376.569756 21.710 -1067.342608 -1073.085571 -1079.011766 -994.751740 3799 gdb_3800 COc1c[nH]nc1 7.71533 2.033010 1.625670 1.1290 55.57 -0.2091 0.0238 0.2329 724.2358 0.103805 -340.635773 -340.629513 -340.628569 -340.666045 22.560 -1264.271248 -1271.896737 -1279.008924 -1178.392249 3800 gdb_3801 COc1c[nH]nn1 7.97015 2.134370 1.701570 2.7579 52.26 -0.2247 -0.0013 0.2234 688.7394 0.091730 -356.679691 -356.673566 -356.672621 -356.709894 21.518 -1143.226017 -1150.047039 -1156.565603 -1063.681093 3801 gdb_3802 COc1cnoc1 7.85439 2.025230 1.626790 3.6759 51.78 -0.2349 -0.0095 0.2254 711.8012 0.090653 -360.485823 -360.479791 -360.478846 -360.515879 21.428 -1182.447212 -1189.327220 -1195.845784 -1103.170235 3802 gdb_3803 COc1conn1 8.01791 2.127010 1.699130 2.8305 48.91 -0.2435 -0.0413 0.2023 677.4764 0.078157 -376.531779 -376.525710 -376.524765 -376.562150 20.832 -1062.680844 -1068.648455 -1074.574022 -989.978906 3803 gdb_3804 COc1ncno1 8.07499 2.258810 1.785100 2.2981 48.03 -0.2650 -0.0072 0.2578 654.3669 0.079374 -376.564063 -376.558121 -376.557176 -376.594150 20.191 -1082.939344 -1088.986649 -1094.912216 -1010.059194 3804 gdb_3805 COc1cc[nH]n1 7.67748 2.127700 1.683650 1.7856 55.60 -0.2154 0.0304 0.2458 708.4057 0.103681 -340.646768 -340.640444 -340.639500 -340.676948 22.759 -1271.170709 -1278.756038 -1285.868225 -1185.233979 3805 gdb_3806 COc1nc[nH]n1 7.96097 2.204920 1.745700 3.0194 51.28 -0.2347 0.0127 0.2474 676.8123 0.092518 -356.710448 -356.704409 -356.703465 -356.740408 21.229 -1162.526311 -1169.401300 -1175.920491 -1082.828903 3806 gdb_3807 COc1cn[nH]n1 8.08545 2.121710 1.698700 1.3752 51.63 -0.2332 0.0011 0.2343 689.1870 0.092279 -356.686540 -356.680403 -356.679459 -356.716664 21.434 -1147.523826 -1154.337318 -1160.856509 -1067.929329 3807 gdb_3808 COc1n[nH]nn1 8.24573 2.212970 1.764170 0.4985 47.94 -0.2578 -0.0273 0.2305 658.1738 0.080364 -372.726782 -372.720870 -372.719926 -372.756807 20.157 -1024.171872 -1030.237374 -1036.163569 -950.892626 3808 gdb_3809 COc1ccon1 7.82487 2.125150 1.689070 1.6323 51.94 -0.2515 -0.0015 0.2500 694.6579 0.090849 -360.497728 -360.491704 -360.490760 -360.527704 21.390 -1189.917706 -1196.802735 -1203.321926 -1110.590529 3809 gdb_3810 COc1ncon1 8.14385 2.195160 1.748220 0.3910 47.64 -0.2679 -0.0206 0.2474 664.3404 0.079538 -376.562796 -376.556964 -376.556020 -376.592650 20.078 -1082.144291 -1088.260621 -1094.186816 -1009.117931 3810 gdb_3811 COc1cnon1 8.14091 2.109210 1.693150 3.2877 48.38 -0.2703 -0.0391 0.2312 679.9443 0.078682 -376.519880 -376.513960 -376.513015 -376.549841 20.515 -1055.214114 -1061.275224 -1067.200791 -982.254898 3811 gdb_3812 COc1nnon1 8.35327 2.182830 1.749830 3.3183 44.79 -0.2889 -0.0693 0.2195 651.6023 0.066433 -392.563319 -392.557499 -392.556555 -392.593219 19.722 -933.868306 -939.102987 -944.436186 -867.248186 3812 gdb_3813 c1cn[nH]c1C#N 9.47943 2.000690 1.652020 2.1234 55.88 -0.2709 -0.0473 0.2236 670.2100 0.070106 -318.390876 -318.385536 -318.384592 -318.420044 19.122 -1099.010477 -1104.547617 -1109.880816 -1032.443068 3813 gdb_3814 c1cnoc1C#N 9.74995 2.032550 1.681920 3.8693 52.49 -0.2920 -0.0764 0.2156 651.5496 0.056645 -338.234966 -338.229774 -338.228830 -338.264057 18.212 -1013.446488 -1018.187946 -1022.928149 -953.568324 3814 gdb_3815 c1c(onn1)C#N 10.27057 2.028810 1.694150 1.8736 48.91 -0.3112 -0.0993 0.2120 633.6225 0.044061 -354.272548 -354.267390 -354.266446 -354.301614 17.733 -888.425360 -892.298973 -896.446180 -834.908882 3815 gdb_3816 c1c(cn[nH]1)C#N 9.51511 1.947150 1.616380 4.6749 54.69 -0.2677 -0.0244 0.2433 680.2682 0.070251 -318.393987 -318.388668 -318.387723 -318.423148 19.092 -1100.962658 -1106.512975 -1111.845547 -1034.390856 3816 gdb_3817 c1c(nn[nH]1)C#N 9.83870 2.012510 1.670760 6.2918 51.18 -0.2855 -0.0401 0.2453 652.2035 0.057746 -334.424572 -334.419394 -334.418450 -334.453624 18.221 -971.550849 -976.300465 -981.040668 -911.288023 3817 gdb_3818 c1c(con1)C#N 9.60222 1.945420 1.617680 1.5744 50.85 -0.2906 -0.0569 0.2337 667.9519 0.056798 -338.238743 -338.233551 -338.232607 -338.267872 18.222 -1015.816589 -1020.558047 -1025.298250 -955.962271 3818 gdb_3819 c1c(nno1)C#N 9.70083 2.011630 1.666130 3.2279 47.90 -0.3035 -0.0791 0.2244 642.0300 0.043828 -354.275774 -354.270546 -354.269602 -354.304892 18.046 -890.449704 -894.279391 -898.426598 -836.965857 3819 gdb_3820 c1nc(on1)C#N 10.19976 2.099280 1.740960 2.5558 47.78 -0.3231 -0.0970 0.2261 622.6547 0.044962 -354.290746 -354.285702 -354.284758 -354.319736 17.126 -899.844768 -903.789918 -907.937125 -846.280600 3820 gdb_3821 c1c[nH]nc1C#N 9.40373 2.012410 1.657660 6.3841 54.80 -0.2731 -0.0307 0.2425 669.9655 0.070062 -318.391203 -318.385899 -318.384955 -318.420308 19.142 -1099.215673 -1104.775403 -1110.108602 -1032.608730 3821 gdb_3822 c1[nH]nc(n1)C#N 9.81006 2.079380 1.715710 6.6881 50.41 -0.2906 -0.0461 0.2445 640.6215 0.058403 -334.447259 -334.442126 -334.441182 -334.476257 17.945 -985.787146 -990.565000 -995.305203 -925.490434 3822 gdb_3823 c1c(n[nH]n1)C#N 9.91946 2.016350 1.675720 4.0224 50.77 -0.2935 -0.0524 0.2411 650.1846 0.058518 -334.429558 -334.424427 -334.423483 -334.458584 17.891 -974.679609 -979.458718 -984.198921 -914.400467 3823 gdb_3824 c1conc1C#N 9.65728 2.009030 1.663060 4.8051 50.77 -0.2995 -0.0655 0.2340 656.2298 0.056641 -338.234590 -338.229406 -338.228462 -338.263666 18.266 -1013.210544 -1017.957022 -1022.697225 -953.322968 3824 gdb_3825 c1nc(no1)C#N 10.09678 2.072100 1.719260 4.1925 46.41 -0.3241 -0.0819 0.2422 627.7821 0.045022 -354.292460 -354.287433 -354.286489 -354.321434 17.121 -900.920319 -904.876136 -909.023343 -847.346110 3825 gdb_3826 c1c(non1)C#N 9.95365 2.010970 1.672970 2.2847 47.28 -0.3307 -0.0952 0.2355 640.0362 0.044413 -354.254979 -354.249909 -354.248964 -354.284007 17.407 -877.400654 -881.329488 -885.476067 -823.860331 3826 gdb_3827 C(#N)c1nnon1 10.19357 2.076780 1.725280 1.3668 43.86 -0.3473 -0.1177 0.2295 614.0591 0.031734 -370.291993 -370.286954 -370.286010 -370.320977 16.954 -752.023101 -755.082207 -758.636418 -704.832542 3827 gdb_3828 N=C1C=CNN=N1 5.79953 2.915680 1.940240 5.0574 57.66 -0.2265 -0.0571 0.1694 601.2928 0.080801 -335.586914 -335.581394 -335.580450 -335.616406 20.321 -1073.079296 -1079.391409 -1085.317604 -999.721611 3828 gdb_3829 N=C1C=CON=C1 5.85927 2.764640 1.878360 0.6610 57.12 -0.2434 -0.0580 0.1854 615.8909 0.080190 -339.406341 -339.401034 -339.400090 -339.435435 19.834 -1120.643223 -1127.089623 -1133.015818 -1047.395980 3829 gdb_3830 N=C1C=CON=N1 5.80569 2.851770 1.912390 1.6423 54.90 -0.2522 -0.0860 0.1662 596.6744 0.066223 -355.442748 -355.436965 -355.436021 -355.472523 20.605 -994.884772 -1000.143297 -1005.476496 -928.442236 3830 gdb_3831 N=C1C=NNC=N1 5.88367 2.920930 1.951910 4.3351 56.67 -0.2322 -0.0466 0.1856 597.7580 0.081931 -335.619981 -335.614602 -335.613658 -335.649265 19.720 -1093.829136 -1100.229727 -1106.155922 -1020.340929 3831 gdb_3832 N=C1C=NNN=C1 5.90058 2.851570 1.922490 2.3366 57.98 -0.2273 -0.0463 0.1810 604.1432 0.081580 -335.590859 -335.585462 -335.584518 -335.620063 19.911 -1075.554819 -1081.944115 -1087.870310 -1002.016411 3832 gdb_3833 N=C1C=NNN=N1 5.91696 3.003500 1.994330 2.7116 53.82 -0.2508 -0.0746 0.1763 576.2853 0.068788 -351.615495 -351.610013 -351.609069 -351.645802 19.272 -942.409959 -947.856737 -953.189936 -875.941068 3833 gdb_3834 N=C1C=NOC=N1 5.95899 2.917590 1.958620 1.4410 52.35 -0.2708 -0.0679 0.2028 584.5870 0.068464 -355.468067 -355.462839 -355.461895 -355.497280 18.820 -1010.772672 -1016.379465 -1021.712664 -943.977476 3834 gdb_3835 N=C1C=NON=C1 5.84774 2.846180 1.914410 2.1640 53.88 -0.2716 -0.0818 0.1899 594.9412 0.067389 -355.416555 -355.411270 -355.410326 -355.445700 19.351 -978.448428 -984.019453 -989.352652 -911.610562 3835 gdb_3836 N=C1C=NON=N1 5.84091 2.977760 1.972270 1.2311 50.46 -0.2756 -0.1010 0.1747 570.2370 0.054258 -371.449232 -371.443711 -371.442767 -371.479141 19.364 -850.349369 -854.883121 -859.623324 -790.368293 3836 gdb_3837 N=C1N=CNN=N1 5.79353 3.106290 2.084710 4.8366 52.72 -0.2536 -0.0741 0.1795 563.4841 0.069073 -351.639205 -351.633977 -351.633032 -351.668318 19.059 -957.288197 -962.894363 -968.226934 -890.070061 3837 gdb_3838 N=C1N=CON=N1 3.16722 1.724650 1.146330 1.5602 46.87 -0.2764 -0.0525 0.2239 908.5408 0.049182 -371.608385 -371.599086 -371.598142 -371.646563 25.722 -950.219308 -952.382332 -957.122535 -895.427105 3838 gdb_3839 N=C1N=NNN=N1 5.73328 3.238810 2.200990 3.0301 49.50 -0.2588 -0.0920 0.1668 534.7751 0.056288 -367.635675 -367.630625 -367.629681 -367.664512 18.324 -806.468919 -811.297601 -816.037804 -745.454964 3839 gdb_3840 N=C1N=NON=N1 5.66168 3.224840 2.180420 1.3934 46.12 -0.2842 -0.1201 0.1641 528.0038 0.041434 -387.475673 -387.470305 -387.469361 -387.504808 18.939 -718.337163 -722.077744 -726.224951 -664.247769 3840 gdb_3841 N=C1NN=CC=C1 5.73104 2.835460 1.896940 1.8535 60.81 -0.2129 -0.0553 0.1576 624.6814 0.093522 -319.567241 -319.561845 -319.560901 -319.596299 20.663 -1209.338482 -1216.617587 -1223.136778 -1129.331085 3841 gdb_3842 N=C1NN=CC=N1 5.89971 2.981180 1.980450 2.6347 56.69 -0.2281 -0.0808 0.1473 592.6860 0.081801 -335.618370 -335.613068 -335.612123 -335.647606 19.553 -1092.818219 -1099.267129 -1105.192696 -1019.299892 3842 gdb_3843 N=C1NN=CN=C1 5.89668 2.909570 1.948250 2.0006 56.55 -0.2312 -0.0749 0.1563 598.9715 0.081622 -335.613384 -335.608070 -335.607126 -335.642453 19.766 -1089.689459 -1096.130839 -1102.057034 -1016.066338 3843 gdb_3844 N=C1NN=NC=C1 6.05382 2.819340 1.923530 0.6776 56.73 -0.2393 -0.0749 0.1644 604.4605 0.081083 -335.591582 -335.586275 -335.585331 -335.620621 19.860 -1076.008508 -1082.454280 -1088.380475 -1002.366561 3844 gdb_3845 N=C1NN=NC=N1 6.21933 2.978220 2.013860 0.1101 52.13 -0.2583 -0.0995 0.1588 571.9005 0.069525 -351.646368 -351.641162 -351.640218 -351.675535 18.700 -961.783044 -967.403015 -972.736214 -894.598793 3845 gdb_3846 N=C1ON=CC=C1 5.68487 2.917590 1.928070 3.1934 56.93 -0.2433 -0.0784 0.1649 606.5501 0.079767 -339.414779 -339.409375 -339.408431 -339.444001 20.077 -1125.938144 -1132.323675 -1138.249870 -1052.771222 3846 gdb_3847 N=C1ON=CC=N1 5.85750 3.037690 2.000330 3.4961 52.74 -0.2636 -0.1042 0.1594 578.1077 0.067602 -355.457663 -355.452261 -355.451316 -355.487684 19.151 -1004.244068 -1009.741675 -1015.074246 -937.955900 3847 gdb_3848 N=C1ON=CN=C1 5.84719 2.992100 1.979270 0.7933 52.49 -0.2665 -0.0999 0.1667 581.3851 0.067923 -355.460155 -355.454836 -355.453892 -355.489435 19.117 -1005.807821 -1011.357510 -1016.690709 -939.054668 3848 gdb_3849 N=C1ON=NC=C1 6.01629 2.859450 1.938230 2.2291 53.47 -0.2659 -0.1023 0.1636 590.5461 0.066811 -355.446449 -355.440906 -355.439962 -355.475873 19.975 -997.207182 -1002.616310 -1007.949509 -930.544391 3849 gdb_3850 N=C1ON=NC=N1 6.16459 3.005430 2.034650 1.5114 48.87 -0.2810 -0.1263 0.1547 558.8121 0.054778 -371.491061 -371.485589 -371.484645 -371.520925 18.996 -876.597443 -881.161943 -885.902146 -816.588129 3850 gdb_3851 c1c(c([nH]n1)N)N 3.87834 3.269890 1.796820 2.3237 55.73 -0.1981 0.0405 0.2386 662.9094 0.105077 -336.822591 -336.815977 -336.815033 -336.852707 24.543 -1220.626114 -1228.028838 -1235.141025 -1134.289033 3851 gdb_3852 c1c(c(on1)N)N 3.87240 3.353320 1.817140 3.6121 52.80 -0.2083 0.0147 0.2230 646.4422 0.091876 -356.679729 -356.673374 -356.672430 -356.709609 23.610 -1143.249862 -1149.926558 -1156.445749 -1063.502253 3852 gdb_3853 c1(c(nn[nH]1)N)N 3.82870 3.465370 1.841660 3.9564 52.40 -0.2116 0.0146 0.2262 638.4912 0.092885 -352.864008 -352.857530 -352.856586 -352.894137 23.565 -1098.011483 -1104.610368 -1111.129559 -1018.059934 3853 gdb_3854 c1(c(onn1)N)N 3.81922 3.522410 1.852590 4.2276 50.27 -0.2206 -0.0140 0.2066 624.3000 0.078765 -372.729173 -372.722648 -372.721704 -372.759157 23.796 -1025.672246 -1031.353085 -1037.279280 -952.367272 3854 gdb_3855 c1c(c([nH]n1)N)O 3.82106 3.363610 1.802010 1.9155 51.95 -0.1995 0.0317 0.2312 645.2745 0.091965 -356.698196 -356.691421 -356.690477 -356.728943 23.989 -1154.838071 -1161.251213 -1167.770404 -1075.634512 3855 gdb_3856 c1(c(nn[nH]1)O)N 3.76089 3.574580 1.847440 3.3198 48.39 -0.2176 0.0039 0.2215 621.7331 0.080403 -372.742461 -372.736144 -372.735200 -372.772777 22.468 -1034.010585 -1039.821946 -1045.748141 -960.913944 3856 gdb_3857 c1(c(nno1)O)N 3.77715 3.680100 1.867060 3.8743 46.71 -0.2105 -0.0220 0.1885 604.2693 0.066349 -392.601894 -392.595560 -392.594616 -392.631856 22.620 -958.074466 -962.986607 -968.319806 -891.493251 3857 gdb_3858 c1c(c([nH]n1)O)N 4.00482 3.275010 1.819070 2.2162 51.40 -0.2101 0.0406 0.2508 641.2727 0.092950 -356.702115 -356.695943 -356.694998 -356.731808 23.100 -1157.297278 -1164.088808 -1170.607372 -1077.432325 3858 gdb_3859 c1(c([nH]nn1)O)N 3.91753 3.483560 1.862100 3.1231 48.08 -0.2280 0.0107 0.2388 617.8178 0.080656 -372.741729 -372.735661 -372.734717 -372.771444 22.185 -1033.551249 -1039.518859 -1045.445054 -960.077475 3859 gdb_3860 c1c([nH]nc1N)N 7.58020 2.037580 1.614340 3.2027 56.52 -0.1886 0.0490 0.2376 725.2955 0.104507 -336.831068 -336.824264 -336.823319 -336.861257 25.332 -1225.945508 -1233.229005 -1240.340564 -1139.654235 3860 gdb_3861 c1c(noc1N)N 7.87008 2.070290 1.644880 3.8513 53.37 -0.2077 0.0307 0.2384 703.5086 0.091829 -356.691214 -356.684900 -356.683956 -356.720885 24.007 -1150.456803 -1157.159226 -1163.678417 -1070.578045 3861 gdb_3862 c1c([nH]nc1O)N 7.70912 2.054390 1.626820 3.0198 52.29 -0.2013 0.0428 0.2441 702.2303 0.092232 -356.711832 -356.705370 -356.704426 -356.741748 24.035 -1163.394783 -1170.004336 -1176.523527 -1083.669765 3862 gdb_3863 c1c(onc1O)N 8.00909 2.086780 1.657810 2.8238 49.28 -0.2172 0.0235 0.2407 680.8995 0.079578 -376.570473 -376.564499 -376.563555 -376.599912 22.588 -1086.961677 -1092.988901 -1098.915096 -1013.674901 3863 gdb_3864 c1c(nncn1)N 6.09697 2.870680 1.954140 3.7364 55.37 -0.2310 -0.0631 0.1679 599.7868 0.081000 -335.628480 -335.623001 -335.622057 -335.657504 20.488 -1099.162335 -1105.500176 -1111.426371 -1025.510976 3864 gdb_3865 c1c(ncnn1)N 6.27053 2.810950 1.941750 4.9076 55.05 -0.2299 -0.0501 0.1798 601.2490 0.081051 -335.635079 -335.629490 -335.628546 -335.664218 20.633 -1103.303267 -1109.572081 -1115.498276 -1029.724071 3865 gdb_3866 c1c(nnnn1)N 6.34914 2.863640 1.974000 6.5881 51.77 -0.2477 -0.0749 0.1728 582.1207 0.067209 -351.628383 -351.622585 -351.621641 -351.657887 20.617 -950.497295 -955.745780 -961.078979 -883.524514 3866 gdb_3867 c1c(c(n[nH]1)N)N 3.89602 3.325610 1.806090 1.8961 56.00 -0.1830 0.0418 0.2248 658.9095 0.104619 -336.825944 -336.819080 -336.818135 -336.856445 25.129 -1222.730152 -1229.975998 -1237.087558 -1136.634662 3867 gdb_3868 c1c(c(n[nH]1)O)N 3.91224 3.375210 1.817880 1.8048 51.93 -0.1892 0.0336 0.2228 640.5656 0.092031 -356.705084 -356.698384 -356.697440 -356.735442 24.253 -1159.160353 -1165.620558 -1172.139749 -1079.712693 3868 gdb_3869 c1c(c(no1)N)N 3.93505 3.330340 1.815410 3.6668 52.27 -0.2143 0.0126 0.2268 644.4786 0.092086 -356.679047 -356.672722 -356.671777 -356.708964 23.528 -1142.821901 -1149.517422 -1156.035985 -1063.097510 3869 gdb_3870 c1c(c(no1)O)N 3.95724 3.386050 1.828750 2.7985 48.44 -0.2139 0.0054 0.2193 625.8878 0.079527 -376.556657 -376.550539 -376.549595 -376.586389 22.589 -1078.292013 -1084.228875 -1090.155070 -1005.189097 3870 gdb_3871 c1([nH]nc(n1)N)N 7.35938 2.209970 1.706410 3.1067 52.05 -0.1963 0.0428 0.2391 682.1128 0.093480 -352.905052 -352.898648 -352.897704 -352.934777 23.962 -1123.766963 -1130.412283 -1136.931474 -1043.561900 3871 gdb_3872 c1(nc(on1)N)N 7.66889 2.237110 1.736200 2.9304 48.65 -0.2210 0.0237 0.2447 661.8571 0.080680 -372.766726 -372.760678 -372.759733 -372.796145 22.794 -1049.237091 -1055.217252 -1061.142819 -975.577575 3872 gdb_3873 c1([nH]nc(n1)O)N 7.40721 2.233290 1.719490 4.2508 47.77 -0.2128 0.0350 0.2478 660.2590 0.081192 -372.782655 -372.776571 -372.775627 -372.812166 22.591 -1059.232682 -1065.190252 -1071.116447 -985.630896 3873 gdb_3874 c1(nc(no1)O)N 7.72859 2.258690 1.749460 4.3860 44.51 -0.2382 0.0135 0.2517 640.5731 0.068317 -392.642251 -392.636486 -392.635542 -392.671509 21.411 -983.398847 -988.668040 -994.001239 -916.375866 3874 gdb_3875 c1cnnc(n1)N 6.06225 2.956550 1.988460 2.4080 55.40 -0.2271 -0.0603 0.1667 592.6353 0.081051 -335.635972 -335.630447 -335.629502 -335.665055 20.548 -1103.863632 -1110.172608 -1116.098175 -1030.249296 3875 gdb_3876 c1nc(nnn1)N 6.36321 2.968910 2.024390 4.4835 50.91 -0.2433 -0.0750 0.1683 571.0596 0.068489 -351.666551 -351.660865 -351.659921 -351.696008 19.998 -974.448058 -979.766825 -985.100024 -907.445785 3876 gdb_3877 c1([nH]c(nn1)N)N 7.61247 2.142910 1.685350 5.0898 52.48 -0.2025 0.0433 0.2458 690.7618 0.093063 -352.890573 -352.884197 -352.883253 -352.920347 23.713 -1114.681260 -1121.344150 -1127.863341 -1034.506945 3877 gdb_3878 c1(nnc(o1)N)N 7.43042 2.277620 1.751470 3.6660 48.81 -0.2105 0.0315 0.2420 658.8282 0.080574 -372.768039 -372.761951 -372.761007 -372.797595 22.526 -1050.061010 -1056.016071 -1061.942266 -976.487463 3878 gdb_3879 c1([nH]c(=O)[nH]n1)N 7.48635 2.212650 1.713590 3.8827 48.24 -0.2080 0.0401 0.2481 660.9295 0.081015 -372.796889 -372.790688 -372.789744 -372.826706 22.596 -1068.164645 -1074.048797 -1079.974992 -994.754877 3879 gdb_3880 c1(n[nH]c(=O)o1)N 7.39742 2.330400 1.775130 3.6857 44.69 -0.2229 0.0310 0.2539 632.6095 0.068348 -392.672883 -392.666896 -392.665952 -392.702597 21.444 -1002.620703 -1007.750589 -1013.083788 -935.883865 3880 gdb_3881 c1c(n[nH]c1O)N 7.70286 2.052620 1.624570 2.5045 52.00 -0.1959 0.0546 0.2505 702.6858 0.092045 -356.709466 -356.702945 -356.702001 -356.739359 24.269 -1161.910097 -1168.482626 -1175.001817 -1082.170646 3881 gdb_3882 c1(nc([nH]n1)O)N 7.47368 2.230030 1.720500 1.5351 47.65 -0.2064 0.0446 0.2510 659.8389 0.081297 -372.785072 -372.779053 -372.778109 -372.814504 22.521 -1060.749371 -1066.747730 -1072.673925 -987.098012 3882 gdb_3883 c1(c(n[nH]n1)N)N 3.82442 3.547760 1.852650 0.9445 52.20 -0.1973 0.0168 0.2140 634.2118 0.093198 -352.874613 -352.867984 -352.867039 -352.904819 23.877 -1104.666216 -1111.170347 -1117.688910 -1024.762985 3883 gdb_3884 c1(c(n[nH]n1)O)N 3.83556 3.613860 1.864880 1.1279 48.34 -0.2026 0.0110 0.2137 615.7505 0.080429 -372.752005 -372.745511 -372.744567 -372.782099 23.156 -1039.999531 -1045.699823 -1051.626018 -966.763583 3884 gdb_3885 NC1=NOC(=N)N1 7.52742 2.236940 1.730440 4.3517 50.01 -0.2179 0.0270 0.2449 661.9396 0.080183 -372.747155 -372.741143 -372.740199 -372.776711 22.460 -1036.956112 -1042.958864 -1048.885059 -963.382565 3885 gdb_3886 NC1=NOC(=N)O1 7.44018 2.357690 1.793110 3.5288 46.16 -0.2377 0.0204 0.2581 633.2476 0.067612 -392.620909 -392.615170 -392.614225 -392.650293 21.115 -970.006550 -975.292058 -980.624630 -903.062635 3886 gdb_3887 c1([nH]c(=O)on1)N 7.67226 2.242420 1.740710 6.0949 44.85 -0.2424 0.0181 0.2605 642.7924 0.068342 -392.653825 -392.648066 -392.647122 -392.683213 21.136 -990.661636 -995.934594 -1001.267793 -923.720231 3887 gdb_3888 c1(noc(=O)o1)N 7.58566 2.362140 1.803900 5.1783 41.27 -0.2594 0.0119 0.2712 614.8399 0.055698 -412.528245 -412.522716 -412.521772 -412.557489 19.934 -924.129994 -928.658727 -933.398930 -863.835792 3888 gdb_3889 c1(c(non1)N)N 3.87306 3.530180 1.857670 4.6754 48.83 -0.2357 -0.0177 0.2180 621.5313 0.080176 -372.711859 -372.705791 -372.704847 -372.741471 22.548 -1014.807555 -1020.775165 -1026.701360 -941.269148 3889 gdb_3890 c1nc(on1)CN 7.85289 2.025960 1.654810 2.4321 50.98 -0.2523 -0.0243 0.2280 706.6927 0.092010 -356.685238 -356.679015 -356.678070 -356.715969 21.376 -1146.706809 -1153.466336 -1159.984899 -1067.493210 3890 gdb_3891 [NH3+]CC1=N[N-]N=N1 7.75156 2.042510 1.669140 6.2445 50.78 -0.2734 -0.0076 0.2658 699.6296 0.093034 -352.852117 -352.846051 -352.845107 -352.882318 21.317 -1090.549774 -1097.407192 -1103.926383 -1010.643405 3891 gdb_3892 C(c1nnon1)N 7.44142 1.970060 1.722840 3.5811 48.06 -0.2633 -0.0685 0.1949 692.8011 0.079017 -372.686714 -372.680536 -372.679592 -372.717385 21.101 -999.028841 -1004.927426 -1010.853621 -926.154966 3892 gdb_3893 c1c[nH]ncc1=O 5.82783 2.785060 1.884480 5.3011 55.50 -0.2280 -0.0402 0.1878 610.7104 0.081491 -339.459612 -339.454352 -339.453408 -339.488597 19.748 -1154.071255 -1160.547148 -1166.473343 -1080.755613 3893 gdb_3894 c1concc1=O 5.89475 2.782550 1.890270 2.5281 51.32 -0.2544 -0.0708 0.1836 597.6286 0.067759 -359.301320 -359.296137 -359.295193 -359.330338 18.997 -1067.012539 -1072.648197 -1077.981396 -1000.455169 3894 gdb_3895 O=C1C=CON=N1 3.39649 1.536890 1.061580 3.3067 46.55 -0.2630 -0.0607 0.2023 965.3567 0.049003 -375.430225 -375.421157 -375.420213 -375.469933 24.943 -999.297415 -1001.606020 -1006.346223 -945.825490 3895 gdb_3896 c1c(=O)ncon1 6.03528 2.924280 1.969830 2.4177 46.66 -0.2701 -0.0861 0.1840 567.5171 0.055941 -375.359188 -375.354066 -375.353122 -375.388412 17.987 -954.721058 -959.505814 -964.246017 -894.670329 3896 gdb_3897 c1c(=O)cnon1 5.90177 2.860640 1.926730 0.2386 48.24 -0.2681 -0.1008 0.1674 577.0287 0.054950 -375.307060 -375.301908 -375.300964 -375.336105 18.514 -922.010269 -926.776200 -931.516403 -861.847216 3897 gdb_3898 c1c(=O)nnon1 5.85925 2.968510 1.970290 1.5473 45.28 -0.2714 -0.1200 0.1514 556.6358 0.041330 -391.337881 -391.332272 -391.331328 -391.367925 19.012 -792.746552 -796.336531 -800.483738 -739.587755 3898 gdb_3899 O=C1N=CON=N1 3.13062 1.685040 1.118530 1.7309 41.79 -0.2961 -0.0570 0.2391 913.3757 0.038631 -391.518453 -391.509552 -391.508608 -391.558096 23.419 -906.057108 -907.581327 -911.728534 -858.921769 3899 gdb_3900 c1(=O)nnonn1 5.70645 3.261600 2.215080 0.8069 40.62 -0.2886 -0.1401 0.1485 509.6496 0.028773 -407.364323 -407.358989 -407.358045 -407.393485 18.268 -660.734974 -663.608338 -667.162549 -613.400088 3900 gdb_3901 c1cc(=O)[nH]nc1 5.79468 2.863490 1.916460 3.0603 55.05 -0.2416 -0.0658 0.1759 604.5075 0.081654 -339.474134 -339.468985 -339.468041 -339.503018 19.353 -1163.183940 -1169.729487 -1175.655682 -1089.804920 3901 gdb_3902 c1cn[nH]c(=O)n1 5.97775 2.992140 1.994030 3.9663 51.00 -0.2629 -0.0908 0.1721 574.9620 0.069624 -355.520098 -355.515019 -355.514075 -355.549098 18.410 -1043.422593 -1049.122884 -1054.456083 -976.493738 3902 gdb_3903 c1c(=O)[nH]ncn1 5.97394 2.931960 1.966710 1.6216 50.96 -0.2549 -0.0880 0.1669 579.5407 0.069709 -355.517745 -355.512683 -355.511739 -355.546612 18.485 -1041.946064 -1047.657023 -1052.990222 -974.933750 3903 gdb_3904 O=C1NN=NC=C1 6.11904 2.849950 1.944360 1.0953 51.07 -0.2632 -0.0857 0.1775 584.2627 0.069139 -355.497046 -355.491966 -355.491022 -355.525927 18.610 -1028.957255 -1034.656919 -1039.990118 -961.953727 3904 gdb_3905 c1nc(=O)[nH]nn1 6.30373 2.987850 2.027060 1.7883 46.67 -0.2704 -0.1110 0.1594 554.5055 0.057220 -371.546126 -371.541100 -371.540156 -371.575153 17.665 -911.151226 -915.995595 -920.735798 -850.616687 3905 gdb_3906 c1cc(=O)onc1 5.76391 2.932340 1.943570 5.0371 51.21 -0.2729 -0.0918 0.1811 588.5266 0.067660 -359.315205 -359.309996 -359.309051 -359.344257 19.039 -1075.725501 -1081.344844 -1086.677416 -1009.189467 3906 gdb_3907 c1cnoc(=O)n1 5.94607 3.058610 2.019700 4.9976 47.10 -0.2823 -0.1176 0.1647 560.0165 0.055540 -375.359407 -375.354211 -375.353267 -375.388920 18.138 -954.858482 -959.596803 -964.337006 -894.989104 3907 gdb_3908 c1c(=O)oncn1 5.93180 3.005420 1.994750 2.7399 46.97 -0.2754 -0.1160 0.1594 563.8335 0.055765 -375.357530 -375.352401 -375.351457 -375.386615 18.132 -953.680648 -958.461012 -963.201215 -893.542696 3908 gdb_3909 O=C1ON=NC=C1 6.10623 2.886810 1.960130 3.9742 47.55 -0.2841 -0.1149 0.1692 571.1238 0.054764 -375.344926 -375.339618 -375.338674 -375.374123 18.839 -945.771525 -950.439564 -955.179767 -885.703853 3909 gdb_3910 c1nc(=O)onn1 6.30167 3.023500 2.043190 3.1252 43.15 -0.2947 -0.1404 0.1543 541.8821 0.042699 -391.391111 -391.385777 -391.384833 -391.421267 17.906 -826.148856 -829.911400 -834.058607 -773.060340 3910 gdb_3911 c1cn[nH]c1C=O 8.24130 2.101700 1.674630 1.9498 55.67 -0.2674 -0.0671 0.2003 673.0235 0.080965 -339.469166 -339.463642 -339.462697 -339.498604 19.679 -1160.066476 -1166.376706 -1172.302274 -1087.035096 3911 gdb_3912 c1cnoc1C=O 8.50411 2.099950 1.684090 4.4753 52.01 -0.2768 -0.0867 0.1900 661.4002 0.067276 -359.310420 -359.304948 -359.304004 -359.339940 18.973 -1072.722870 -1078.177179 -1083.510378 -1006.480510 3912 gdb_3913 c1c(onn1)C=O 8.98160 2.080120 1.688960 3.4619 47.97 -0.2923 -0.1056 0.1867 645.3087 0.054751 -375.348487 -375.343035 -375.342090 -375.378044 18.459 -948.006084 -952.583762 -957.323338 -888.164316 3913 gdb_3914 c1c(cn[nH]1)C=O 8.33522 1.990870 1.607030 4.6533 54.63 -0.2508 -0.0427 0.2081 693.1340 0.080839 -339.467091 -339.461501 -339.460557 -339.496633 19.854 -1158.764394 -1165.033209 -1170.959404 -1085.798275 3914 gdb_3915 c1c(nn[nH]1)C=O 8.64880 2.047190 1.655360 6.6041 51.08 -0.2591 -0.0554 0.2037 667.2496 0.068221 -355.496901 -355.491416 -355.490472 -355.526410 19.066 -1028.866266 -1034.311790 -1039.644989 -962.256814 3915 gdb_3916 c1c(con1)C=O 8.46230 1.982120 1.605960 1.0032 50.24 -0.2698 -0.0686 0.2013 681.5836 0.067405 -359.312853 -359.307358 -359.306414 -359.342422 18.999 -1074.249600 -1079.689475 -1085.022674 -1008.037988 3916 gdb_3917 c1c(nno1)C=O 8.43982 2.048860 1.648640 4.1610 47.99 -0.2758 -0.0741 0.2017 657.5025 0.054080 -375.351387 -375.345698 -375.344753 -375.381075 19.226 -949.825860 -954.254819 -958.994394 -890.066296 3917 gdb_3918 c1nc(on1)C=O 8.84153 2.161870 1.737120 2.4151 46.88 -0.2942 -0.1053 0.1889 633.3550 0.055700 -375.370023 -375.364682 -375.363738 -375.399489 17.899 -961.520118 -966.167450 -970.907653 -901.621246 3918 gdb_3919 c1c[nH]nc1C=O 8.34064 2.043990 1.641670 5.3484 54.72 -0.2485 -0.0479 0.2005 685.5186 0.080584 -339.462492 -339.456900 -339.455956 -339.492037 19.915 -1155.878481 -1162.146040 -1168.072235 -1082.914244 3919 gdb_3920 c1c(n[nH]n1)C=O 8.78974 2.041800 1.656910 2.9175 50.39 -0.2632 -0.0653 0.1980 666.0163 0.069124 -355.501990 -355.496567 -355.495623 -355.531479 18.637 -1032.059660 -1037.544088 -1042.877287 -965.437657 3920 gdb_3921 c1conc1C=O 8.53560 2.037330 1.644750 4.8782 50.12 -0.2710 -0.0770 0.1940 672.7102 0.067056 -359.306313 -359.300767 -359.299823 -359.336004 19.145 -1070.145691 -1075.553564 -1080.886763 -1004.010635 3921 gdb_3922 c1nc(no1)C=O 8.87817 2.094260 1.694540 3.5241 45.50 -0.2817 -0.0904 0.1913 644.7354 0.055590 -375.368783 -375.363411 -375.362467 -375.398327 17.984 -960.742007 -965.369886 -970.110089 -900.892081 3922 gdb_3923 c1c(non1)C=O 8.85257 2.029190 1.650800 3.5481 46.38 -0.2876 -0.0995 0.1881 657.1967 0.054908 -375.328197 -375.322761 -375.321817 -375.357852 18.263 -935.273927 -939.861645 -944.601848 -875.493654 3923 gdb_3924 C(=O)c1nnon1 9.00570 2.092290 1.697830 1.4031 42.80 -0.2995 -0.1159 0.1836 631.3044 0.042335 -391.370332 -391.364933 -391.363989 -391.399878 17.853 -813.109847 -816.831603 -820.978810 -759.638550 3924 gdb_3925 c1cnn(c1)C=O 8.32494 2.195240 1.737160 4.3084 55.29 -0.2698 -0.0508 0.2191 656.8842 0.080394 -339.467484 -339.462046 -339.461102 -339.496824 19.446 -1159.011006 -1165.375202 -1171.301397 -1085.918130 3925 gdb_3926 c1cn(nn1)C=O 8.62562 2.206950 1.757320 5.1595 50.77 -0.2803 -0.0740 0.2063 637.6405 0.067870 -355.497878 -355.492468 -355.491524 -355.527272 18.768 -1029.479343 -1034.971929 -1040.305128 -962.797726 3926 gdb_3927 c1ncn(n1)C=O 8.79957 2.192510 1.755190 2.7241 50.24 -0.2910 -0.0680 0.2230 636.6098 0.068939 -355.525451 -355.520145 -355.519200 -355.554770 18.263 -1046.781648 -1052.339496 -1057.672067 -980.052969 3927 gdb_3928 c1nncn1C=O 8.67861 2.153060 1.725090 3.4428 49.35 -0.2798 -0.0717 0.2081 642.5149 0.068393 -355.518342 -355.512942 -355.511998 -355.547740 18.643 -1042.320687 -1047.819548 -1053.152747 -975.641581 3928 gdb_3929 c1nnnn1C=O 8.98308 2.203180 1.769250 4.7635 46.26 -0.3075 -0.0910 0.2166 620.3852 0.055787 -371.535911 -371.530591 -371.529647 -371.565308 17.869 -904.741221 -909.401103 -914.141306 -844.438861 3929 gdb_3930 c1cnn(n1)C=O 8.56693 2.259180 1.787740 3.2492 51.55 -0.2951 -0.0701 0.2250 630.5913 0.068808 -355.508682 -355.503415 -355.502471 -355.537916 18.265 -1036.258950 -1041.841270 -1047.174469 -969.476932 3930 gdb_3931 c1nnn(n1)C=O 8.94118 2.262570 1.805650 3.1057 46.89 -0.3037 -0.0944 0.2093 612.5370 0.056315 -371.541704 -371.536471 -371.535526 -371.570981 17.556 -908.376381 -913.090856 -917.830431 -847.998720 3931 gdb_3932 C(=O)n1nnnn1 9.28041 2.251940 1.812200 2.7020 42.91 -0.3256 -0.1158 0.2099 598.0259 0.043303 -387.558484 -387.553265 -387.552321 -387.587810 17.092 -770.301810 -774.135890 -778.283097 -716.332271 3932 gdb_3933 c1c(c([nH]n1)O)O 3.94308 3.359250 1.820780 2.3214 47.83 -0.2070 0.0348 0.2418 624.3236 0.079639 -376.575382 -376.569108 -376.568164 -376.605221 22.904 -1090.042119 -1095.881090 -1101.807285 -1017.006346 3933 gdb_3934 c1c(nncn1)O 6.15082 2.908460 1.974710 1.6498 50.52 -0.2466 -0.0757 0.1709 579.1534 0.069053 -355.508183 -355.503143 -355.502198 -355.536937 18.619 -1035.945823 -1041.670588 -1047.003159 -968.862601 3934 gdb_3935 c1c(ncnn1)O 6.32804 2.841850 1.961130 3.2241 50.29 -0.2453 -0.0655 0.1798 581.2202 0.069261 -355.513035 -355.508016 -355.507072 -355.541787 18.491 -1038.990497 -1044.728439 -1050.061638 -971.906019 3935 gdb_3936 c1c(nnnn1)O 6.41034 2.893460 1.993600 4.2366 46.93 -0.2669 -0.0921 0.1749 562.4829 0.055581 -371.504707 -371.499605 -371.498661 -371.533604 18.347 -885.160430 -889.957109 -894.697312 -824.544316 3936 gdb_3937 c1([nH]nc(n1)O)O 7.53214 2.251590 1.733420 3.0837 43.47 -0.2260 0.0354 0.2615 638.3797 0.068999 -392.662003 -392.656302 -392.655357 -392.691229 21.127 -995.793405 -1001.102758 -1006.435330 -928.750343 3937 gdb_3938 c1cnnc(n1)O 6.14313 2.979080 2.006190 3.6923 50.41 -0.2417 -0.0763 0.1654 573.8035 0.069134 -355.510313 -355.505300 -355.504356 -355.539069 18.507 -1037.282417 -1043.024124 -1048.357323 -970.200450 3938 gdb_3939 c1nc(nnn1)O 6.45743 2.987940 2.042740 3.9988 46.16 -0.2619 -0.0944 0.1675 552.7752 0.056727 -371.537915 -371.532929 -371.531984 -371.566733 17.786 -905.998749 -910.868219 -915.607795 -845.333062 3939 gdb_3940 c1([nH]c(nn1)O)O 7.84763 2.192200 1.713530 3.0015 43.75 -0.2207 0.0547 0.2753 644.8994 0.068384 -392.650949 -392.645218 -392.644274 -392.680190 21.373 -988.856920 -994.147448 -999.480647 -921.823271 3940 gdb_3941 OC1=NNC(=N)N1 7.36164 2.241510 1.721720 2.0759 49.13 -0.1974 0.0457 0.2431 657.7641 0.080647 -372.765028 -372.759054 -372.758110 -372.794502 22.518 -1048.171581 -1054.198177 -1060.124372 -974.546577 3941 gdb_3942 c1(=O)[nH]c(n[nH]1)O 7.60135 2.235730 1.727600 3.0981 44.00 -0.2178 0.0439 0.2616 638.7664 0.068553 -392.676111 -392.670152 -392.669208 -392.705853 21.422 -1004.646302 -1009.793758 -1015.126957 -937.927035 3942 gdb_3943 c1(=O)[nH]nc(o1)O 7.57669 2.341370 1.788640 3.6831 40.61 -0.2404 0.0261 0.2664 612.4799 0.056089 -412.548009 -412.542359 -412.541415 -412.577533 19.952 -936.532082 -940.984886 -945.725089 -876.413582 3943 gdb_3944 c1(c(n[nH]n1)O)O 3.80283 3.704340 1.876470 1.4129 44.41 -0.2188 0.0032 0.2219 598.3531 0.068039 -392.627857 -392.621697 -392.620753 -392.657653 21.908 -974.366482 -979.387809 -984.721008 -907.681101 3944 gdb_3945 OC1=NOC(=N)O1 7.61374 2.369680 1.807210 2.6402 42.23 -0.2533 0.0135 0.2668 613.2219 0.055405 -412.494644 -412.489287 -412.488342 -412.523776 19.522 -903.045064 -907.681728 -912.421304 -842.680581 3945 gdb_3946 c1(noc(=O)o1)O 7.76477 2.374240 1.818260 3.9731 37.46 -0.2814 0.0027 0.2842 594.9344 0.043532 -432.401755 -432.396621 -432.395677 -432.430740 18.291 -857.027319 -860.915365 -865.062572 -803.308156 3946 gdb_3947 c1cn[nH]c1CO 7.36722 2.017230 1.616370 3.7765 55.48 -0.2310 0.0251 0.2561 723.6032 0.104126 -340.647778 -340.641417 -340.640472 -340.678405 22.653 -1271.804493 -1279.366604 -1286.478164 -1186.148260 3947 gdb_3948 c1cnoc1CO 7.70050 1.931500 1.581790 2.1679 51.84 -0.2582 -0.0147 0.2435 723.2681 0.090919 -360.499243 -360.493094 -360.492150 -360.529707 21.682 -1190.868382 -1197.674973 -1204.194164 -1111.847429 3948 gdb_3949 c1c([nH]nn1)CO 7.82435 1.939530 1.579040 5.8627 51.83 -0.2502 0.0003 0.2505 719.9692 0.091607 -356.680129 -356.673745 -356.672801 -356.711319 21.885 -1143.500866 -1150.159364 -1156.678555 -1064.575294 3949 gdb_3950 c1c(onn1)CO 7.91049 1.945750 1.591970 3.1745 48.47 -0.2746 -0.0415 0.2331 703.8412 0.078260 -376.540686 -376.534540 -376.533596 -376.571056 21.361 -1068.270067 -1074.189359 -1080.115554 -995.567501 3950 gdb_3951 c1c(cn[nH]1)CO 7.38638 1.862620 1.555690 1.4855 54.98 -0.2386 0.0173 0.2558 748.1278 0.104344 -340.646073 -340.639749 -340.638805 -340.676943 22.578 -1270.734590 -1278.319919 -1285.432106 -1185.230842 3951 gdb_3952 c1c(nn[nH]1)CO 7.78453 1.974520 1.590650 3.3514 51.43 -0.2479 0.0036 0.2514 715.1474 0.091656 -356.683566 -356.677201 -356.676257 -356.714708 21.929 -1145.657614 -1152.328035 -1158.847226 -1066.701922 3952 gdb_3953 c1c(con1)CO 7.53429 1.876890 1.542790 2.3071 51.11 -0.2596 -0.0155 0.2442 735.7169 0.091082 -360.495137 -360.489000 -360.488056 -360.525683 21.588 -1188.291830 -1195.105951 -1201.625142 -1109.322333 3953 gdb_3954 c1c(nno1)CO 7.75725 1.979270 1.592600 4.0075 48.05 -0.2671 -0.0365 0.2306 702.6245 0.078119 -376.538277 -376.532007 -376.531063 -376.569087 21.340 -1066.758397 -1072.599879 -1078.526074 -994.331936 3954 gdb_3955 c1nc([nH]n1)CO 7.66219 2.095290 1.662470 3.7100 50.79 -0.2544 0.0172 0.2715 692.3367 0.092473 -356.712771 -356.706413 -356.705469 -356.744336 21.546 -1163.984014 -1170.658828 -1177.178019 -1085.293758 3955 gdb_3956 c1nc(on1)CO 7.99890 2.048250 1.653180 0.7370 47.37 -0.2859 -0.0340 0.2519 683.7226 0.079215 -376.564691 -376.558600 -376.557655 -376.595223 20.626 -1083.333420 -1089.287226 -1095.212793 -1010.732511 3956 gdb_3957 c1c[nH]nc1CO 7.38588 1.942210 1.597140 1.2726 55.45 -0.2399 0.0250 0.2649 735.4575 0.103848 -340.646592 -340.640167 -340.639223 -340.677445 22.914 -1271.060268 -1278.582218 -1285.694405 -1185.545851 3957 gdb_3958 c1[nH]nc(n1)CO 7.56096 2.050690 1.670960 4.1230 50.74 -0.2596 0.0001 0.2597 695.0003 0.092814 -356.712228 -356.706155 -356.705211 -356.742719 21.338 -1163.643277 -1170.496930 -1177.016121 -1084.279076 3958 gdb_3959 c1c(n[nH]n1)CO 7.69349 1.977750 1.607520 1.6896 51.18 -0.2564 -0.0018 0.2546 712.6826 0.092390 -356.688211 -356.681916 -356.680972 -356.719275 21.630 -1148.572393 -1155.286740 -1161.805931 -1069.567755 3959 gdb_3960 c1conc1CO 7.52407 1.943440 1.603670 2.6536 51.59 -0.2619 -0.0093 0.2526 720.1415 0.090699 -360.496984 -360.490747 -360.489803 -360.527640 21.848 -1189.450840 -1196.202209 -1202.721400 -1110.550368 3960 gdb_3961 c1nc(no1)CO 7.63854 2.025310 1.681390 2.1685 47.11 -0.2846 -0.0343 0.2503 683.3589 0.079608 -376.563238 -376.557315 -376.556371 -376.593512 20.437 -1082.421650 -1088.480876 -1094.407071 -1009.658843 3961 gdb_3962 c1c(non1)CO 7.64579 1.976780 1.614720 4.3064 47.81 -0.2888 -0.0440 0.2448 700.1319 0.078554 -376.521083 -376.514924 -376.513980 -376.551913 20.953 -1055.969008 -1061.880142 -1067.806337 -983.555097 3962 gdb_3963 C(c1nnon1)O 7.66212 2.015900 1.694220 1.9220 44.22 -0.3046 -0.0789 0.2257 670.7022 0.066444 -392.565188 -392.559225 -392.558280 -392.595658 20.149 -935.041121 -940.186067 -945.518639 -868.778680 3963 gdb_3964 c1c[nH]ccc1=NO 5.14260 1.570180 1.202900 4.0801 72.24 -0.1707 0.0003 0.1711 930.9477 0.109378 -378.713196 -378.706283 -378.705338 -378.744036 26.577 -1409.006826 -1417.111732 -1424.815660 -1314.357134 3964 gdb_3965 c1coccc1=NO 5.29942 1.564860 1.208120 1.1191 67.42 -0.1980 -0.0184 0.1797 912.1028 0.096960 -398.579695 -398.573169 -398.572225 -398.610316 24.876 -1337.504686 -1344.963885 -1352.075445 -1249.455133 3965 gdb_3966 c1c[nH]ncc1=NO 5.17360 1.612980 1.229620 2.8286 68.93 -0.1864 -0.0289 0.1575 900.2248 0.097542 -394.740014 -394.733273 -394.732329 -394.770823 25.456 -1277.231191 -1284.554849 -1291.666408 -1188.939420 3966 gdb_3967 c1concc1=NO 5.24842 1.604850 1.229040 1.7744 64.54 -0.2178 -0.0540 0.1638 886.0599 0.084181 -414.586179 -414.579681 -414.578737 -414.616878 24.302 -1192.969283 -1199.556872 -1206.075436 -1111.346049 3967 gdb_3968 c1c(=NO)cnon1 5.31904 1.617270 1.240190 3.5253 61.38 -0.2438 -0.0741 0.1697 864.7768 0.071577 -430.598508 -430.592081 -430.591137 -430.629233 23.658 -1052.101670 -1057.844632 -1063.770200 -976.872126 3968 gdb_3969 CC(=NO)C(C)(C)C 2.97037 1.453120 1.254560 0.5546 77.68 -0.2396 0.0190 0.2586 1098.6216 0.185185 -366.238594 -366.228499 -366.227555 -366.272699 37.732 -1886.275111 -1898.603781 -1910.459308 -1747.183976 3969 gdb_3970 CC(=NO)C(C)(C)O 3.05861 1.477920 1.267980 1.3718 70.74 -0.2429 0.0130 0.2558 1052.7565 0.161039 -402.167398 -402.157320 -402.156375 -402.201781 36.845 -1705.265748 -1715.827352 -1726.496260 -1579.463998 3970 gdb_3971 CC(=NO)CC(=O)C 3.55585 1.247370 1.055490 2.0226 68.73 -0.2360 -0.0263 0.2096 1137.3816 0.138424 -400.986590 -400.976999 -400.976055 -401.021999 33.078 -1592.149720 -1601.239816 -1610.723359 -1480.362757 3971 gdb_3972 CC(=NO)CC(=NO)C 3.51536 0.804120 0.743690 0.2270 79.11 -0.2435 -0.0062 0.2373 1551.2606 0.155061 -456.274359 -456.263447 -456.262503 -456.311750 38.018 -1719.932516 -1729.970777 -1740.639685 -1593.268569 3972 gdb_3973 CC(=NO)CC(=O)N 3.93365 1.211680 1.063750 3.0330 64.58 -0.2384 -0.0054 0.2330 1107.8761 0.128252 -417.059279 -417.049833 -417.048889 -417.095303 32.585 -1489.158551 -1497.450455 -1506.341002 -1384.134879 3973 gdb_3974 CC(C)CC(=NO)C 3.89225 1.037710 0.964950 0.6770 78.35 -0.2384 0.0166 0.2550 1314.0318 0.185482 -366.240676 -366.230361 -366.229416 -366.276382 36.801 -1887.581585 -1899.772202 -1911.627102 -1749.495092 3974 gdb_3975 CC(O)CC(C)=NO 3.90163 1.055200 0.944020 1.5631 71.09 -0.2409 0.0109 0.2518 1268.2619 0.161999 -402.163339 -402.153281 -402.152337 -402.198918 35.582 -1702.718689 -1713.292843 -1723.962378 -1577.667440 3975 gdb_3976 CC1(CC(=NO)C1)C 4.40233 1.160270 1.158960 1.0160 75.80 -0.2397 0.0087 0.2484 1136.4623 0.163096 -365.021781 -365.012945 -365.012001 -365.055973 33.286 -1750.565622 -1761.907220 -1772.576756 -1624.900043 3976 gdb_3977 CC1(O)CC(C1)=NO 4.56613 1.180090 1.174580 1.7196 68.69 -0.2416 0.0078 0.2494 1079.8549 0.139434 -400.948972 -400.940452 -400.939507 -400.981779 32.203 -1568.544087 -1578.306244 -1587.789160 -1455.124345 3977 gdb_3978 CC#CCC(=NO)C 4.90959 0.839650 0.811950 0.8255 76.77 -0.2431 0.0120 0.2550 1454.7174 0.138461 -363.806149 -363.796006 -363.795062 -363.843823 33.775 -1615.597222 -1624.341559 -1633.825103 -1505.487590 3978 gdb_3979 CC(=NO)C#CC#C 7.99360 0.796760 0.727790 0.8166 87.22 -0.2314 -0.0561 0.1754 1447.2066 0.091995 -361.371660 -361.362870 -361.361926 -361.405371 30.759 -1343.636704 -1349.675850 -1356.787410 -1257.782177 3979 gdb_3980 CC(=NO)C#CC#N 7.88278 0.796880 0.726970 5.2265 78.70 -0.2620 -0.0810 0.1810 1416.1770 0.081977 -377.470281 -377.461923 -377.460979 -377.503856 28.312 -1256.918097 -1262.339148 -1268.857711 -1177.355604 3980 gdb_3981 CC(=NO)C#CC=O 6.49567 0.795470 0.711790 4.1003 76.59 -0.2568 -0.0857 0.1711 1464.6313 0.092065 -398.536399 -398.527448 -398.526503 -398.571419 29.331 -1310.336056 -1316.273546 -1323.384478 -1225.046915 3981 gdb_3982 CC(=NO)CCC#C 6.28496 0.832330 0.775570 0.7158 74.57 -0.2443 0.0082 0.2525 1428.3168 0.138695 -363.795555 -363.786012 -363.785068 -363.830534 33.577 -1608.949391 -1618.070235 -1627.553778 -1497.148623 3982 gdb_3983 CC(=NO)CCC#N 6.27445 0.832770 0.775940 4.0175 69.37 -0.2586 -0.0060 0.2526 1396.4665 0.128485 -379.903682 -379.894511 -379.893567 -379.938544 31.433 -1528.195886 -1536.660982 -1545.551529 -1422.699072 3983 gdb_3984 CC(=NO)CCC=O 6.13298 0.795790 0.740100 2.2509 69.61 -0.2463 -0.0258 0.2205 1466.4190 0.138576 -400.973076 -400.963491 -400.962547 -401.008934 32.368 -1583.669564 -1592.763424 -1602.246968 -1472.164352 3984 gdb_3985 CC(=NO)CNC=O 5.18166 0.965410 0.821970 3.7818 66.02 -0.2475 -0.0006 0.2469 1317.2049 0.128260 -417.047906 -417.038590 -417.037646 -417.083507 31.524 -1482.021891 -1490.395371 -1499.285918 -1376.732783 3985 gdb_3986 CC(COC=N)=NO 3.91014 1.055530 1.000180 3.0391 66.70 -0.2593 -0.0074 0.2519 1203.2381 0.128105 -417.012895 -417.003688 -417.002743 -417.048094 31.279 -1460.052173 -1468.494052 -1477.383972 -1354.510807 3986 gdb_3987 CC(=NO)COC=O 4.09360 1.019530 0.960860 3.6963 62.29 -0.2646 -0.0126 0.2520 1209.8175 0.115763 -436.915926 -436.906860 -436.905916 -436.951160 30.325 -1411.474191 -1419.115996 -1427.413548 -1312.692352 3987 gdb_3988 CC(=NO)C#CCO 6.73733 0.754260 0.684070 1.2814 74.49 -0.2270 -0.0242 0.2028 1562.3381 0.115331 -399.721231 -399.711530 -399.710586 -399.757788 32.229 -1425.977179 -1433.221143 -1441.518695 -1328.281558 3988 gdb_3989 CCC#CC(=NO)C 5.45788 0.792100 0.700680 0.8541 81.69 -0.2238 -0.0207 0.2031 1600.6745 0.139078 -363.807196 -363.797334 -363.796389 -363.843771 33.471 -1616.254224 -1625.174891 -1634.657807 -1505.454959 3989 gdb_3990 CC(=NO)CCCO 5.50295 0.743950 0.709250 1.4599 72.00 -0.2396 0.0169 0.2565 1586.8145 0.162524 -402.159485 -402.149321 -402.148376 -402.195685 34.921 -1700.300269 -1710.807907 -1721.476815 -1575.638703 3990 gdb_3991 CCCCC(=NO)C 5.29897 0.746750 0.712610 0.7178 79.32 -0.2378 0.0182 0.2560 1654.9943 0.185970 -366.239746 -366.229382 -366.228438 -366.276079 36.184 -1886.998002 -1899.157871 -1911.013399 -1749.304957 3991 gdb_3992 CCOCC(=NO)C 5.68512 0.819630 0.771560 1.0087 73.21 -0.2454 0.0100 0.2554 1510.7112 0.161994 -402.156301 -402.146194 -402.145250 -402.192448 34.493 -1698.302280 -1708.845686 -1719.515222 -1573.607457 3992 gdb_3993 CC(=NO)CCOC 5.65081 0.780750 0.740910 1.2366 72.58 -0.2425 0.0125 0.2550 1551.0238 0.162185 -402.152054 -402.141941 -402.140996 -402.188143 34.394 -1695.637250 -1706.176891 -1716.845799 -1570.906031 3993 gdb_3994 CC1(CCC1=NO)C 3.10827 1.530330 1.339340 0.7395 75.32 -0.2401 0.0102 0.2503 1026.1629 0.163126 -365.021618 -365.012529 -365.011585 -365.056651 33.427 -1750.463338 -1761.646176 -1772.315712 -1625.325494 3994 gdb_3995 CC1(C(=NO)CN1)C 3.23044 1.527780 1.350150 1.1980 71.91 -0.2278 0.0066 0.2344 1003.1681 0.151962 -381.061103 -381.052279 -381.051335 -381.094050 32.717 -1626.636360 -1637.096307 -1647.172847 -1506.566905 3995 gdb_3996 CC1(C(=NO)CO1)C 3.33117 1.516440 1.358690 1.0785 68.31 -0.2459 0.0010 0.2469 986.2809 0.139181 -400.944193 -400.935445 -400.934501 -400.977158 31.893 -1565.545221 -1575.164307 -1584.647850 -1452.224626 3996 gdb_3997 CC1(O)CCC1=NO 3.21675 1.545420 1.343710 0.9421 68.25 -0.2486 0.0004 0.2490 983.7517 0.139515 -400.947904 -400.939105 -400.938161 -400.981336 32.281 -1567.873907 -1577.460990 -1586.944533 -1454.846359 3997 gdb_3998 C#CCC(=NO)C#C 3.70487 1.351230 0.996100 0.6382 70.97 -0.2459 -0.0376 0.2084 1091.3741 0.091451 -361.346440 -361.337818 -361.336874 -361.379798 30.819 -1327.810927 -1333.955495 -1341.067054 -1241.734889 3998 gdb_3999 C#CC(=NO)CC#N 3.70937 1.364910 1.003890 4.0964 65.92 -0.2614 -0.0540 0.2074 1060.7387 0.081305 -377.453740 -377.445525 -377.444580 -377.486899 28.613 -1246.538471 -1252.049255 -1258.567191 -1166.714934 3999 gdb_4000 C#CC(=NO)CC=O 3.32752 1.320310 1.010600 2.3826 66.14 -0.2489 -0.0553 0.1935 1090.1851 0.091529 -398.527244 -398.518642 -398.517698 -398.561461 29.522 -1304.591211 -1310.747702 -1317.859261 -1218.798181 4000 gdb_4001 CC#CC(=NO)C#C 3.74173 1.123190 0.868560 0.8254 78.37 -0.2297 -0.0510 0.1787 1266.4262 0.091713 -361.359729 -361.350685 -361.349740 -361.394687 30.820 -1336.149894 -1342.029653 -1349.140585 -1251.077871 4001 gdb_4002 CC#CC(=NO)CO 3.18402 1.184020 0.872430 1.0207 73.63 -0.2235 -0.0215 0.2020 1277.0373 0.115180 -399.723392 -399.713649 -399.712704 -399.760664 32.410 -1427.333226 -1434.550835 -1442.847759 -1330.086274 4002 gdb_4003 CCC(=NO)C#CC 3.46543 1.070390 0.865240 0.9090 80.29 -0.2251 -0.0212 0.2039 1350.6201 0.139236 -363.806726 -363.796870 -363.795926 -363.843568 33.440 -1615.959294 -1624.883727 -1634.367271 -1505.327575 4003 gdb_4004 CCC(=NO)CC#C 3.08765 1.290820 1.045630 0.5502 73.16 -0.2489 0.0052 0.2541 1156.2593 0.139159 -363.793251 -363.783926 -363.782982 -363.827622 33.409 -1607.503610 -1616.761251 -1626.244794 -1495.321317 4004 gdb_4005 CCC(=NO)CC#N 2.64678 1.551780 1.062270 3.3164 68.44 -0.2646 -0.0094 0.2551 1089.8430 0.128611 -379.901562 -379.892590 -379.891645 -379.935869 31.419 -1526.865566 -1535.455537 -1544.345457 -1421.020486 4005 gdb_4006 CCC(=NO)CC=O 3.03539 1.276860 1.011920 2.1277 68.88 -0.2455 -0.0377 0.2078 1165.3207 0.139195 -400.972102 -400.962745 -400.961800 -401.007505 32.147 -1583.058370 -1592.295302 -1601.778218 -1471.267642 4006 gdb_4007 CCCC(=NO)C#C 3.45364 1.138710 0.870050 0.2935 75.98 -0.2393 -0.0296 0.2097 1307.6756 0.139005 -363.794652 -363.785273 -363.784328 -363.829028 33.395 -1608.382751 -1617.606505 -1627.089421 -1496.203594 4007 gdb_4008 COCC(=NO)C#C 3.52629 1.219880 0.916780 1.2890 69.79 -0.2408 -0.0319 0.2090 1216.8490 0.114999 -399.701038 -399.691869 -399.690925 -399.735353 31.602 -1413.305890 -1420.883689 -1429.181240 -1314.203394 4008 gdb_4009 C#CC(=NO)CCO 3.51438 1.144550 0.872660 1.1136 68.57 -0.2417 -0.0329 0.2088 1242.0913 0.115546 -399.714593 -399.705417 -399.704473 -399.748783 32.157 -1421.811775 -1429.385181 -1437.682732 -1322.630840 4009 gdb_4010 C[NH2+]CC(C=O)=N[O-] 4.10811 1.120480 0.902300 6.5567 69.47 -0.2347 -0.0764 0.1583 1242.6902 0.129307 -416.991713 -416.983002 -416.982058 -417.025505 29.840 -1446.760278 -1455.513401 -1464.403948 -1340.336006 4010 gdb_4011 CCC(=NO)CCO 3.26452 1.056080 0.871300 0.9709 71.20 -0.2417 0.0087 0.2504 1339.6576 0.163301 -402.158561 -402.148711 -402.147767 -402.193784 34.693 -1699.720451 -1710.425127 -1721.094662 -1574.445809 4011 gdb_4012 CCC(=NO)COC 2.71087 1.423590 1.185050 0.7511 70.69 -0.2502 0.0026 0.2528 1111.3942 0.163061 -402.149144 -402.139363 -402.138419 -402.184274 34.114 -1693.811198 -1704.559173 -1715.228708 -1568.478198 4012 gdb_4013 CCCC(=NO)CC 3.23448 1.058570 0.874310 0.6297 78.63 -0.2383 0.0158 0.2541 1400.8011 0.186636 -366.238100 -366.227998 -366.227054 -366.273475 36.004 -1885.965122 -1898.289399 -1910.144926 -1747.670923 4013 gdb_4014 CCCC(=NO)CO 3.78980 1.018940 0.866670 1.4900 71.40 -0.2540 -0.0010 0.2530 1361.5638 0.163628 -402.158833 -402.149256 -402.148312 -402.193480 34.273 -1699.891133 -1710.767119 -1721.436655 -1574.255046 4014 gdb_4015 C[NH2+]CC(CO)=N[O-] 3.19106 1.359480 1.193460 8.7692 71.67 -0.1460 0.0102 0.1562 1081.7132 0.153041 -418.138616 -418.129558 -418.128614 -418.172491 32.250 -1538.600612 -1548.913095 -1558.989635 -1418.857462 4015 gdb_4016 C(CO)C(=NO)CO 3.54326 1.088910 0.921220 2.4532 63.88 -0.2561 -0.0080 0.2480 1243.3929 0.140288 -438.079288 -438.069958 -438.069014 -438.113875 32.969 -1513.642697 -1522.895945 -1532.379488 -1401.083897 4016 gdb_4017 CC(=NO)C(=NO)C#C 2.63457 1.168890 0.813710 0.1976 79.57 -0.2313 -0.0521 0.1792 1326.2080 0.108567 -453.828674 -453.818896 -453.817952 -453.863645 34.926 -1440.946407 -1448.142052 -1456.438976 -1339.505812 4017 gdb_4018 NC(=[NH2+])C(=N[O-])C#N 2.70211 2.011280 1.155310 8.6565 66.06 -0.2025 -0.0620 0.1405 935.7705 0.083084 -410.814514 -410.806401 -410.805457 -410.846854 28.975 -1175.376440 -1180.949975 -1187.468539 -1094.422759 4018 gdb_4019 NC(=[NH2+])C(C=O)=N[O-] 3.20593 1.709850 1.120620 8.9283 66.52 -0.1824 -0.0552 0.1272 971.8243 0.093351 -431.877352 -431.869068 -431.868124 -431.909912 29.730 -1226.736169 -1233.090953 -1240.202513 -1139.287143 4019 gdb_4020 CC(C#C)C(C)=NO 3.22698 1.399200 1.102490 0.4104 73.29 -0.2469 0.0089 0.2557 1098.4306 0.138312 -363.794421 -363.784845 -363.783901 -363.828868 34.242 -1608.237796 -1617.337932 -1626.821475 -1496.103193 4020 gdb_4021 CC(C#N)C(C)=NO 3.26732 1.406670 1.103980 3.6702 68.16 -0.2637 -0.0096 0.2542 1073.4763 0.128017 -379.902336 -379.893090 -379.892146 -379.936783 32.140 -1527.351258 -1535.769292 -1544.659839 -1421.594029 4021 gdb_4022 CC(C)C(=NO)C#C 2.15473 1.858100 1.275210 0.6098 75.65 -0.2379 -0.0287 0.2092 1032.2370 0.138845 -363.794454 -363.785066 -363.784122 -363.828924 33.969 -1608.258504 -1617.476611 -1626.960155 -1496.138333 4022 gdb_4023 CC(O)C(=NO)C#C 2.36718 1.922920 1.223590 1.0923 68.54 -0.2437 -0.0383 0.2054 986.8855 0.115179 -399.717886 -399.708798 -399.707853 -399.751400 32.789 -1423.878162 -1431.506789 -1439.803713 -1324.273031 4023 gdb_4024 CC(C=O)C(C)=NO 3.04281 1.412600 1.099580 2.1285 69.05 -0.2434 -0.0371 0.2064 1093.2304 0.138306 -400.974371 -400.964779 -400.963835 -401.009486 33.093 -1584.482188 -1593.571656 -1603.055199 -1472.510737 4024 gdb_4025 CCC(=NO)C(=NO)C 2.48288 1.099550 0.812410 0.0185 81.65 -0.2283 -0.0329 0.1955 1416.6738 0.156231 -456.275959 -456.265455 -456.264511 -456.312007 37.568 -1720.936530 -1731.230815 -1741.899723 -1593.429839 4025 gdb_4026 CCC(=NO)C(=O)N 2.62891 1.759550 1.140870 3.2707 65.16 -0.2519 -0.0380 0.2139 1032.5375 0.128956 -417.060638 -417.051394 -417.050450 -417.095408 32.426 -1490.011335 -1498.429996 -1507.320544 -1384.200768 4026 gdb_4027 CC(=NO)C(=O)NC 3.78741 1.320200 0.991050 3.2795 67.10 -0.2470 -0.0365 0.2105 1147.9676 0.128485 -417.057766 -417.048335 -417.047390 -417.092636 32.091 -1488.209130 -1496.510446 -1505.400366 -1382.461313 4027 gdb_4028 NC(=[NH2+])C(CO)=N[O-] 2.35024 2.040330 1.137530 6.1903 67.55 -0.1725 -0.0351 0.1374 992.4534 0.117945 -433.071644 -433.062903 -433.061959 -433.104759 31.735 -1348.313528 -1356.158646 -1364.456197 -1247.841807 4028 gdb_4029 CC(C)C(=NO)CO 2.26149 1.675950 1.144430 2.1248 70.32 -0.2491 0.0065 0.2556 1109.8886 0.162711 -402.159952 -402.150163 -402.149219 -402.194344 35.258 -1700.593316 -1711.336270 -1722.005805 -1574.797214 4029 gdb_4030 CCC(=NO)C(C)C 2.56602 1.591610 1.102280 0.5175 77.58 -0.2402 0.0158 0.2560 1158.5713 0.186407 -366.237293 -366.227364 -366.226420 -366.271513 36.564 -1885.458722 -1897.891558 -1909.747085 -1746.439751 4030 gdb_4031 CCC(=NO)C(C)O 2.63260 1.541820 1.167400 1.4951 70.96 -0.2421 0.0100 0.2521 1101.6544 0.162644 -402.162534 -402.152667 -402.151723 -402.196966 35.506 -1702.213544 -1712.907552 -1723.577088 -1576.442543 4031 gdb_4032 CC(=NO)C(O)CO 3.60799 1.212410 0.978430 2.3481 63.95 -0.2550 -0.0060 0.2490 1172.7686 0.139445 -438.087775 -438.078301 -438.077357 -438.122432 33.634 -1518.968366 -1528.131252 -1537.614796 -1406.453492 4032 gdb_4033 CC(CO)C(C)=NO 3.39480 1.188960 0.977810 1.5359 70.68 -0.2433 0.0134 0.2567 1220.9993 0.162312 -402.160020 -402.149955 -402.149011 -402.195041 35.636 -1700.635986 -1711.205748 -1721.875283 -1575.234588 4033 gdb_4034 CCC(C)C(C)=NO 3.60494 1.146690 0.966000 0.6160 78.27 -0.2384 0.0195 0.2579 1282.6275 0.185737 -366.238059 -366.227792 -366.226848 -366.273282 36.838 -1885.939394 -1898.160132 -1910.015659 -1747.549814 4034 gdb_4035 CCC(O)C(C)=NO 3.80794 1.073390 1.011410 1.7157 71.44 -0.2452 0.0095 0.2547 1248.7816 0.161820 -402.163413 -402.153172 -402.152228 -402.198982 35.823 -1702.765124 -1713.224444 -1723.893980 -1577.707601 4035 gdb_4036 COC(C)C(C)=NO 3.65169 1.114960 1.089030 1.0096 71.98 -0.2441 0.0125 0.2567 1205.7672 0.161531 -402.153837 -402.143618 -402.142674 -402.189457 35.347 -1696.756098 -1707.229223 -1717.898759 -1571.730577 4036 gdb_4037 CC(=NO)C1(CC1)C 3.31177 1.480400 1.245180 0.5893 74.93 -0.2350 0.0158 0.2508 1054.4434 0.163085 -365.018423 -365.009236 -365.008291 -365.052231 33.964 -1748.458447 -1759.579789 -1770.248697 -1622.551904 4037 gdb_4038 CC(=NO)C1(C)CN1 3.37028 1.488080 1.253600 1.2266 71.48 -0.2363 0.0028 0.2392 1030.5544 0.151866 -381.059702 -381.050648 -381.049703 -381.093421 33.050 -1625.757220 -1636.072840 -1646.148752 -1506.172202 4038 gdb_4039 CC(=NO)C1(C)CO1 3.44782 1.441730 1.291450 1.4383 67.48 -0.2516 0.0029 0.2545 1013.9501 0.138727 -400.942217 -400.933098 -400.932154 -400.976350 32.456 -1564.305263 -1573.691543 -1583.175087 -1451.717599 4039 gdb_4040 CC(=NO)C1(CC1)O 3.44618 1.509150 1.234970 0.8852 68.02 -0.2370 0.0063 0.2432 1012.1215 0.139406 -400.943819 -400.934945 -400.934000 -400.977403 32.715 -1565.310533 -1574.850552 -1584.333468 -1452.378366 4040 gdb_4041 C1C(=NO)C=CC1=O 6.49460 1.297500 1.088740 2.9305 68.46 -0.2498 -0.0787 0.1711 993.1983 0.095483 -398.594809 -398.587903 -398.586959 -398.626086 25.642 -1346.988857 -1354.209603 -1361.321162 -1259.350950 4041 gdb_4042 C1C(=NO)C=CC1=NO 6.10961 0.848560 0.748530 0.5351 83.30 -0.2196 -0.0621 0.1575 1410.0958 0.112126 -453.881344 -453.873141 -453.872196 -453.914254 30.721 -1473.997306 -1482.181278 -1490.477575 -1371.263415 4042 gdb_4043 ON=C1COC(=N)C1 6.22933 1.302220 1.091680 2.5911 62.63 -0.2627 -0.0171 0.2456 1008.9265 0.107142 -415.835076 -415.827718 -415.826774 -415.867523 26.637 -1348.811770 -1356.636807 -1364.341363 -1254.914461 4043 gdb_4044 C1CC(=O)CC1=NO 4.32078 1.415050 1.102490 2.1549 64.68 -0.2459 -0.0282 0.2177 1015.6061 0.117990 -399.793750 -399.786242 -399.785298 -399.826031 27.775 -1471.483505 -1480.103596 -1488.401147 -1371.104655 4044 gdb_4045 C1CC(=NO)CC1=NO 2.89982 1.085540 0.813010 0.2856 75.69 -0.2461 -0.0060 0.2401 1346.8455 0.134974 -455.080627 -455.071960 -455.071015 -455.114246 32.599 -1598.706562 -1608.376476 -1617.858764 -1483.046613 4045 gdb_4046 C1C(=NO)CNC1=O 6.17811 1.282200 1.075990 3.3688 61.51 -0.2502 -0.0110 0.2392 1012.9119 0.107587 -415.863473 -415.856091 -415.855147 -415.895605 26.957 -1366.631143 -1374.441120 -1382.145676 -1272.536169 4046 gdb_4047 C1C(=NO)COC1=O 6.30268 1.299680 1.092130 3.7377 57.53 -0.2690 -0.0249 0.2441 988.0664 0.095044 -435.737249 -435.730107 -435.729162 -435.769327 25.653 -1299.695386 -1306.767412 -1313.878344 -1212.304090 4047 gdb_4048 CC1=CC(=NO)CC1 4.13543 1.390920 1.061170 1.8225 78.45 -0.2109 -0.0193 0.1916 1098.4078 0.141862 -363.852887 -363.844740 -363.843796 -363.885767 29.887 -1644.925737 -1654.922583 -1664.406127 -1531.807827 4048 gdb_4049 CC1=CC(=NO)CN1 4.54880 1.382900 1.077040 2.8045 75.27 -0.1832 -0.0079 0.1752 1066.8758 0.130650 -379.900911 -379.892938 -379.891994 -379.933077 29.551 -1526.457058 -1535.673910 -1544.564458 -1419.268481 4049 gdb_4050 C1CC(=NO)C=C1N 4.29190 1.401570 1.071160 3.6331 75.67 -0.1852 0.0046 0.1898 1059.5990 0.131388 -379.908074 -379.900149 -379.899205 -379.940521 29.784 -1530.951905 -1540.198878 -1549.089425 -1423.939658 4050 gdb_4051 CC1=CCC(=NO)C1 5.92596 1.216110 1.028110 0.9160 74.19 -0.2302 0.0126 0.2428 1125.6263 0.141322 -363.846953 -363.838930 -363.837986 -363.879332 29.983 -1641.202099 -1651.276756 -1660.760299 -1527.769807 4051 gdb_4052 CC1CC(C=C1)=NO 5.58039 1.243300 1.073490 1.3624 76.60 -0.2181 -0.0255 0.1926 1100.6088 0.142203 -363.845008 -363.837114 -363.836170 -363.877567 29.562 -1639.981594 -1650.137199 -1659.620743 -1526.662254 4052 gdb_4053 CN1CC(=NO)C=C1 6.40118 1.247170 1.063870 2.6455 75.64 -0.1809 -0.0115 0.1695 1079.8913 0.130557 -379.887533 -379.879621 -379.878677 -379.919671 28.946 -1518.062243 -1527.317373 -1536.207920 -1410.856095 4053 gdb_4054 ON=C1CC(O)C=C1 5.67004 1.251700 1.084200 0.9572 69.11 -0.2298 -0.0379 0.1919 1043.7428 0.118789 -399.768262 -399.760662 -399.759718 -399.800889 28.250 -1455.489555 -1464.051916 -1472.349467 -1355.327824 4054 gdb_4055 CC1CC(CO1)=NO 4.23183 1.380070 1.251940 1.0211 67.29 -0.2467 0.0034 0.2501 1010.7891 0.141572 -400.967338 -400.959355 -400.958410 -400.999772 29.674 -1580.068917 -1590.168047 -1599.650963 -1466.415114 4055 gdb_4056 CC1CCC(C1)=NO 5.30105 1.193610 1.016540 0.9579 75.11 -0.2366 0.0147 0.2513 1165.7622 0.165536 -365.049555 -365.041332 -365.040388 -365.082059 31.286 -1767.994057 -1779.720318 -1790.389854 -1641.269242 4056 gdb_4057 ON=C1CCC(O)C1 5.46529 1.199350 1.021490 0.9769 67.71 -0.2405 0.0094 0.2498 1108.2604 0.142010 -400.972680 -400.964706 -400.963761 -401.005024 30.081 -1583.421070 -1593.525848 -1603.008764 -1469.710792 4057 gdb_4058 CC12CC(=NO)C1N2 5.29318 1.319750 1.186470 1.2283 70.27 -0.2362 0.0062 0.2423 1020.3552 0.129957 -379.840098 -379.832439 -379.831494 -379.871842 29.032 -1488.296353 -1497.710243 -1506.600163 -1380.842967 4058 gdb_4059 CC12CC(=NO)C1O2 5.56771 1.310610 1.181650 2.0126 66.33 -0.2462 0.0007 0.2469 1009.3815 0.116784 -399.718217 -399.710589 -399.709645 -399.749977 28.580 -1424.085867 -1432.630657 -1440.928209 -1323.380085 4059 gdb_4060 CC12CC1C(C2)=NO 4.98724 1.327900 1.189980 1.4832 73.82 -0.2265 0.0186 0.2451 1038.1594 0.141222 -363.797834 -363.790015 -363.789071 -363.829657 29.969 -1610.379484 -1620.582153 -1630.065697 -1496.598297 4060 gdb_4061 ON=C1CC2(O)CC12 5.25403 1.329580 1.192350 1.9294 66.28 -0.2310 0.0141 0.2451 989.1718 0.117394 -399.718609 -399.711022 -399.710077 -399.750230 28.907 -1424.331851 -1432.902369 -1441.199293 -1323.538845 4061 gdb_4062 ON=C1CC(C1)C#C 6.99477 1.032600 0.955440 0.3517 72.32 -0.2474 0.0018 0.2491 1169.3727 0.116724 -362.574558 -362.566519 -362.565575 -362.607265 29.716 -1470.614405 -1478.901916 -1487.199468 -1370.758898 4062 gdb_4063 ON=C1CC(C1)C#N 6.93153 1.039680 0.962410 3.5412 66.86 -0.2618 -0.0144 0.2473 1137.5486 0.106582 -378.681756 -378.674109 -378.673165 -378.714294 27.515 -1389.277943 -1396.922258 -1404.626813 -1295.693761 4063 gdb_4064 ON=C1CC(C1)C=O 7.48406 0.965750 0.892060 2.0829 67.18 -0.2536 -0.0308 0.2228 1214.0994 0.116728 -399.752057 -399.744036 -399.743092 -399.785367 28.481 -1445.320772 -1453.618951 -1461.916502 -1345.587629 4064 gdb_4065 C1C(=NO)CN1C=O 8.30810 1.023940 0.926320 3.6192 64.67 -0.2514 -0.0197 0.2317 1156.6126 0.106128 -415.814778 -415.806955 -415.806011 -415.847817 27.158 -1336.074593 -1343.607838 -1351.312394 -1242.548769 4065 gdb_4066 CCC1CC(C1)=NO 6.87583 0.940570 0.864640 1.0773 76.33 -0.2392 0.0103 0.2496 1342.7661 0.163930 -365.018451 -365.009625 -365.008681 -365.052342 32.320 -1748.476017 -1759.823890 -1770.493426 -1622.621557 4066 gdb_4067 CCN1CC(=NO)C1 7.43925 0.974850 0.893060 0.8978 73.79 -0.2197 0.0058 0.2255 1289.8062 0.152306 -381.050515 -381.041920 -381.040976 -381.083748 31.231 -1619.992295 -1630.595942 -1640.672481 -1500.102308 4067 gdb_4068 COC1CC(C1)=NO 7.44678 0.979610 0.898220 1.3596 69.84 -0.2423 0.0063 0.2485 1260.0502 0.140040 -400.933700 -400.925175 -400.924231 -400.967080 30.669 -1558.960769 -1568.719789 -1578.203333 -1445.900590 4068 gdb_4069 OCC1CC(C1)=NO 6.68866 0.962830 0.890450 1.7717 68.98 -0.2403 0.0083 0.2487 1259.3462 0.140452 -400.938864 -400.930222 -400.929278 -400.973415 31.014 -1562.201226 -1571.886827 -1581.370371 -1449.875860 4069 gdb_4070 CC(=NO)CC1CC1 5.21008 1.009490 0.909830 0.6798 75.47 -0.2390 0.0163 0.2553 1289.3681 0.163655 -365.015170 -365.005973 -365.005029 -365.050046 32.984 -1746.417160 -1757.532227 -1768.201763 -1621.180797 4070 gdb_4071 CC(CC1CO1)=NO 4.59144 1.063930 0.991450 1.9976 68.25 -0.2421 0.0128 0.2550 1204.5242 0.139560 -400.936401 -400.927445 -400.926501 -400.971353 31.217 -1560.655671 -1570.144235 -1579.627778 -1448.581936 4071 gdb_4072 CC(=NO)CN1CC1 4.62979 1.092960 1.011900 0.7910 72.34 -0.2375 0.0128 0.2503 1199.8632 0.151986 -381.049285 -381.040322 -381.039377 -381.083772 31.843 -1619.220459 -1629.593182 -1639.669094 -1500.117368 4072 gdb_4073 C1CC12CC(=NO)C2 6.19719 1.148550 1.064470 0.8563 73.19 -0.2406 0.0061 0.2467 1116.7774 0.141035 -363.794376 -363.786589 -363.785645 -363.826839 29.615 -1608.209558 -1618.432307 -1627.915851 -1494.829977 4073 gdb_4074 ON=C1CC2(CN2)C1 6.34999 1.156590 1.069530 1.4796 69.54 -0.2436 0.0010 0.2446 1089.3415 0.129789 -379.835895 -379.828284 -379.827340 -379.868131 28.714 -1485.658933 -1495.102943 -1503.993491 -1378.514281 4074 gdb_4075 ON=C1CC2(CO2)C1 6.53674 1.156750 1.069420 1.4141 65.76 -0.2493 -0.0037 0.2455 1070.6616 0.116976 -399.718923 -399.711438 -399.710494 -399.750969 27.985 -1424.528889 -1433.163413 -1441.460964 -1324.002574 4075 gdb_4076 C1CC(=NO)CC=C1 4.08890 1.552690 1.206210 0.6039 73.06 -0.2393 0.0138 0.2531 992.7858 0.143325 -363.843510 -363.836117 -363.835173 -363.875195 28.450 -1639.041585 -1649.511573 -1658.995117 -1525.173802 4076 gdb_4077 C1C(=NO)COC=N1 4.39905 1.624290 1.254200 1.8260 61.91 -0.2506 -0.0098 0.2408 910.7777 0.108119 -415.820763 -415.813614 -415.812669 -415.852638 25.844 -1339.830234 -1347.786421 -1355.490349 -1245.573990 4077 gdb_4078 C1CC=CC(=NO)C1 4.36638 1.501330 1.169310 1.2065 76.47 -0.2219 -0.0273 0.1946 1012.9217 0.143901 -363.848987 -363.841710 -363.840766 -363.880387 28.242 -1642.478452 -1653.021231 -1662.504774 -1528.431829 4078 gdb_4079 C1CNC=CC1=NO 4.60998 1.510820 1.180870 2.8095 74.10 -0.1886 -0.0087 0.1798 981.4502 0.132846 -379.899988 -379.892766 -379.891822 -379.931208 27.957 -1525.877867 -1535.565979 -1544.456526 -1418.095666 4079 gdb_4080 C1C=CC(=NO)CO1 4.66538 1.529320 1.196010 1.4587 69.55 -0.2317 -0.0362 0.1955 960.7782 0.119670 -399.760755 -399.753691 -399.752747 -399.792021 26.721 -1450.778845 -1459.677550 -1467.975102 -1349.763074 4080 gdb_4081 C1CCC(=NO)CC1 3.81428 1.500240 1.178870 0.9135 74.91 -0.2368 0.0158 0.2526 1043.6332 0.167456 -365.051483 -365.043844 -365.042900 -365.083301 29.867 -1769.203895 -1781.296621 -1791.966156 -1642.048608 4081 gdb_4082 C1CC(=NO)COC1 4.05676 1.535730 1.195640 1.2591 68.17 -0.2460 0.0050 0.2509 995.5799 0.143373 -400.964306 -400.956888 -400.955944 -400.995967 28.335 -1578.166310 -1588.619982 -1598.103526 -1464.027443 4082 gdb_4083 C1COCCC1=NO 4.12204 1.506810 1.197270 0.4903 68.06 -0.2378 0.0080 0.2457 991.7163 0.143570 -400.967871 -400.960513 -400.959569 -400.999460 28.235 -1580.403379 -1590.894702 -1600.378246 -1466.219332 4083 gdb_4084 C1C(=NO)COCO1 4.35253 1.557780 1.213920 1.5690 60.66 -0.2564 -0.0056 0.2507 946.4867 0.119641 -436.883707 -436.876585 -436.875641 -436.915175 26.554 -1391.256479 -1400.118161 -1408.415713 -1290.111441 4084 gdb_4085 ON=C1C=CNC1=N 3.64961 1.916810 1.256820 3.5563 69.28 -0.2020 -0.0566 0.1453 886.9405 0.096208 -394.754336 -394.747078 -394.746134 -394.786368 26.477 -1286.218375 -1293.217610 -1300.329170 -1198.694047 4085 gdb_4086 C1C=CC(=NO)C1=O 3.51209 1.883440 1.235300 3.1411 67.21 -0.2432 -0.0707 0.1725 903.6658 0.095481 -398.586535 -398.579664 -398.578720 -398.617757 25.502 -1341.796847 -1349.039556 -1356.151115 -1254.124427 4086 gdb_4087 C1C=CC(=O)C1=NO 3.70872 1.972230 1.297820 3.3316 65.73 -0.2331 -0.0718 0.1613 867.6964 0.095628 -398.583386 -398.576546 -398.575602 -398.614536 25.411 -1339.820821 -1347.082983 -1354.194542 -1252.103221 4087 gdb_4088 C1C=CC(=NO)C1=NO 1.99920 1.804030 0.953860 0.8684 78.25 -0.2201 -0.0501 0.1700 1153.4628 0.112207 -453.872681 -453.864623 -453.863679 -453.905339 30.444 -1468.561195 -1476.836156 -1485.133080 -1365.669172 4088 gdb_4089 C1=CNC(=O)C1=NO 3.68708 1.912640 1.259360 3.4969 63.58 -0.2195 -0.0705 0.1490 869.5655 0.084545 -414.656994 -414.650203 -414.649259 -414.687983 25.155 -1237.406332 -1243.810062 -1250.328625 -1155.965077 4089 gdb_4090 ON=C1CCOC1=N 3.57913 1.917150 1.285350 2.8110 63.92 -0.2520 -0.0441 0.2079 892.5536 0.108073 -415.827331 -415.820243 -415.819298 -415.858889 26.125 -1343.951713 -1351.946178 -1359.650106 -1249.496548 4090 gdb_4091 C1CC(=NO)C(=O)C1 3.49619 1.856490 1.258570 2.6513 66.32 -0.2314 -0.0658 0.1655 926.3203 0.118965 -399.785217 -399.777905 -399.776961 -399.816992 27.238 -1466.128970 -1474.872053 -1483.169605 -1365.432601 4091 gdb_4092 C1CC(=NO)C(=NO)C1 1.87615 1.758460 0.933610 0.7666 77.86 -0.2279 -0.0417 0.1862 1211.1087 0.135840 -455.076552 -455.068085 -455.067141 -455.109728 32.048 -1596.149463 -1605.944878 -1615.427794 -1480.211527 4092 gdb_4093 C1CNC(=O)C1=NO 3.56360 1.907810 1.273980 3.7230 63.21 -0.2350 -0.0393 0.1957 897.6932 0.108397 -415.853652 -415.846400 -415.845456 -415.885393 26.545 -1360.468377 -1368.359931 -1376.064486 -1266.128047 4093 gdb_4094 C1COC(=O)C1=NO 3.63551 1.932280 1.296980 4.0812 58.85 -0.2576 -0.0592 0.1984 872.4080 0.095927 -435.728225 -435.721243 -435.720298 -435.759784 25.207 -1294.032745 -1301.205172 -1308.316104 -1206.315771 4094 gdb_4095 C1C(=NO)C(=O)CN1 3.55420 1.864650 1.267040 1.9870 62.74 -0.2208 -0.0713 0.1495 901.7129 0.107854 -415.818992 -415.811765 -415.810821 -415.850718 26.516 -1338.718915 -1346.626156 -1354.330712 -1244.369172 4095 gdb_4096 C1C(=NO)C(=NO)CN1 1.90067 1.757570 0.936600 0.8947 74.18 -0.2308 -0.0469 0.1839 1186.2867 0.124727 -471.111166 -471.102776 -471.101832 -471.144307 31.337 -1469.265888 -1478.220441 -1487.110361 -1359.683364 4096 gdb_4097 C1C(=NO)C(=O)CO1 3.63253 1.872960 1.267230 1.7934 59.37 -0.2398 -0.0795 0.1603 884.1224 0.094807 -435.696079 -435.688930 -435.687985 -435.727791 25.662 -1273.860840 -1280.928474 -1288.039406 -1186.239876 4097 gdb_4098 ON=C1COCC1=NO 1.92309 1.767490 0.937820 1.1893 70.87 -0.2395 -0.0542 0.1854 1166.5996 0.111675 -490.988764 -490.980436 -490.979492 -491.021929 30.492 -1404.728470 -1412.833376 -1421.130300 -1301.898570 4098 gdb_4099 CC1=CCCC1=NO 3.30102 1.871700 1.221220 0.9503 76.18 -0.2132 -0.0190 0.1943 976.3459 0.142093 -363.848521 -363.840458 -363.839514 -363.881886 29.757 -1642.186033 -1652.235590 -1661.719133 -1529.372465 4099 gdb_4100 CC1=CNCC1=NO 3.03359 1.922010 1.196050 1.9530 73.57 -0.1831 -0.0051 0.1780 973.6951 0.130823 -379.899514 -379.891634 -379.890690 -379.931464 29.391 -1525.580428 -1534.855639 -1543.746186 -1418.256309 4100 gdb_4101 C1CN=C(C1=NO)N 3.52700 1.926350 1.270620 1.8423 67.98 -0.2203 -0.0323 0.1880 911.4061 0.120069 -395.962326 -395.954718 -395.953774 -395.994280 28.527 -1416.391352 -1424.948065 -1433.245616 -1315.447117 4101 gdb_4102 CC1C=CCC1=NO 3.18941 1.817620 1.234920 0.5562 72.68 -0.2352 0.0109 0.2461 977.5379 0.141812 -363.840516 -363.832645 -363.831701 -363.872720 29.649 -1637.162823 -1647.332862 -1656.816405 -1523.620717 4102 gdb_4103 ON=C1CC=CC1O 3.27910 1.821520 1.241480 1.9510 65.75 -0.2487 -0.0081 0.2406 935.3095 0.118408 -399.761374 -399.753759 -399.752815 -399.793593 28.330 -1451.167273 -1459.720221 -1468.017772 -1350.749518 4103 gdb_4104 CC1CC=CC1=NO 3.21010 1.798120 1.225340 1.1905 75.48 -0.2182 -0.0250 0.1933 984.8898 0.142334 -363.845436 -363.837548 -363.836604 -363.878051 29.448 -1640.250168 -1650.409538 -1659.893082 -1526.965968 4104 gdb_4105 CC1NC=CC1=NO 3.47594 1.764680 1.264810 2.3655 72.60 -0.1868 -0.0114 0.1754 948.5351 0.131070 -379.895569 -379.887852 -379.886908 -379.927360 29.171 -1523.104905 -1532.482400 -1541.372947 -1415.681012 4105 gdb_4106 ON=C1C=CCC1O 3.36099 1.808020 1.246840 1.0771 68.56 -0.2288 -0.0349 0.1940 935.1055 0.118930 -399.768959 -399.761388 -399.760444 -399.801327 28.038 -1455.926929 -1464.507487 -1472.805039 -1355.602673 4106 gdb_4107 CC1CCCC1=NO 2.84762 1.817470 1.172490 0.7843 74.52 -0.2373 0.0142 0.2515 1040.9074 0.165695 -365.049473 -365.041233 -365.040289 -365.082007 31.236 -1767.942602 -1779.658195 -1790.327730 -1641.236612 4107 gdb_4108 CC1COCC1=NO 2.94040 1.852200 1.195360 1.1276 67.37 -0.2483 0.0035 0.2518 991.4155 0.141808 -400.964629 -400.956594 -400.955650 -400.997039 29.593 -1578.368995 -1588.435495 -1597.919038 -1464.700132 4108 gdb_4109 CC1OCCC1=NO 3.32305 1.698380 1.244010 1.0914 67.32 -0.2458 0.0030 0.2487 979.0962 0.141746 -400.967590 -400.959559 -400.958615 -401.000150 29.645 -1580.227049 -1590.296059 -1599.779602 -1466.652313 4109 gdb_4110 ON=C1CCCC1O 2.94275 1.844860 1.193610 1.5792 67.24 -0.2482 0.0017 0.2500 987.7314 0.142191 -400.973483 -400.965489 -400.964545 -401.005869 29.942 -1583.924960 -1594.017187 -1603.500731 -1470.241037 4110 gdb_4111 ON=C1COCC1O 3.04361 1.872810 1.214580 1.6898 60.22 -0.2601 -0.0096 0.2505 940.2622 0.118218 -436.886204 -436.878394 -436.877450 -436.918538 28.332 -1392.823369 -1401.253325 -1409.550876 -1292.221754 4111 gdb_4112 CC1C(O)CC1=NO 3.87215 1.366810 1.105250 0.8625 68.35 -0.2452 0.0022 0.2475 1066.4433 0.140230 -400.944070 -400.935451 -400.934507 -400.977141 31.743 -1565.468038 -1575.168072 -1584.651615 -1452.213958 4112 gdb_4113 CC1CC(=NO)C1C 3.16374 1.504540 1.185610 0.9309 75.38 -0.2388 0.0107 0.2495 1075.2289 0.163753 -365.019468 -365.010568 -365.009624 -365.052940 32.926 -1749.114194 -1760.415631 -1771.085167 -1622.996808 4113 gdb_4114 CC1CC(=NO)C1O 3.13885 1.569760 1.261880 1.3799 68.17 -0.2471 -0.0017 0.2454 1002.2987 0.140402 -400.944263 -400.935637 -400.934692 -400.977310 31.607 -1565.589147 -1575.284788 -1584.767704 -1452.320007 4114 gdb_4115 CC1N(C)CC1=NO 3.48133 1.456520 1.090900 0.8087 73.52 -0.2194 0.0069 0.2263 1099.9340 0.151713 -381.054664 -381.045833 -381.044889 -381.087832 32.099 -1622.595829 -1633.051384 -1643.127924 -1502.665054 4115 gdb_4116 ON=C1CC(O)C1O 4.25110 1.371290 1.132820 2.1986 61.51 -0.2570 -0.0152 0.2418 1011.8116 0.116971 -436.869157 -436.860931 -436.859987 -436.902113 30.097 -1382.126223 -1390.295135 -1398.592687 -1281.914918 4116 gdb_4117 CC1CC(C)C1=NO 2.60184 1.820960 1.208180 0.7144 75.23 -0.2402 0.0087 0.2489 1051.1976 0.163732 -365.020967 -365.011969 -365.011025 -365.054623 33.001 -1750.054830 -1761.294771 -1771.964307 -1624.052905 4117 gdb_4118 CC1CC(O)C1=NO 2.80884 1.842730 1.233910 1.0848 67.84 -0.2502 -0.0035 0.2467 991.9667 0.140452 -400.945283 -400.936742 -400.935798 -400.978167 31.538 -1566.229206 -1575.978186 -1585.461729 -1452.857783 4118 gdb_4119 CC1NC(C)C1=NO 2.65005 1.827540 1.229210 1.0611 72.13 -0.2283 0.0037 0.2320 1025.0429 0.152368 -381.061990 -381.053177 -381.052233 -381.095177 32.324 -1627.192960 -1637.659811 -1647.736350 -1507.274108 4119 gdb_4120 CC1OC(C)C1=NO 2.73275 1.811420 1.269620 1.0573 68.25 -0.2454 -0.0015 0.2438 994.3105 0.139744 -400.944839 -400.936142 -400.935198 -400.977986 31.401 -1565.950592 -1575.601680 -1585.085224 -1452.744203 4120 gdb_4121 ON=C1C(O)CC1O 2.85195 1.865060 1.246020 2.1197 60.61 -0.2516 -0.0148 0.2368 942.6517 0.116653 -436.866149 -436.857710 -436.856766 -436.899112 30.436 -1380.238676 -1388.273929 -1396.571480 -1280.031764 4121 gdb_4122 CC12CC1CC2=NO 3.65889 1.656190 1.292290 1.1696 73.11 -0.2272 0.0191 0.2463 968.3299 0.141188 -363.797894 -363.789997 -363.789053 -363.829814 30.015 -1610.417135 -1620.570858 -1630.054401 -1496.696816 4122 gdb_4123 CC12CN1CC2=NO 3.81425 1.664190 1.304620 0.9404 69.67 -0.2287 0.0058 0.2345 943.9272 0.129493 -379.835651 -379.827879 -379.826935 -379.867524 29.116 -1485.505821 -1494.848802 -1503.739350 -1378.133383 4123 gdb_4124 CC12NC1CC2=NO 3.75958 1.655560 1.288650 2.1755 69.60 -0.2271 0.0124 0.2395 951.6997 0.129602 -379.834021 -379.826253 -379.825309 -379.865857 29.298 -1484.482981 -1493.828473 -1502.719020 -1377.087326 4124 gdb_4125 CC12OC1CC2=NO 3.81967 1.657550 1.289120 1.8075 65.60 -0.2475 0.0022 0.2497 935.9036 0.116809 -399.718672 -399.710992 -399.710048 -399.750492 28.589 -1424.371384 -1432.883544 -1441.181095 -1323.703253 4125 gdb_4126 ON=C1CC2CC12O 3.83782 1.645420 1.301600 1.1501 65.87 -0.2311 0.0128 0.2439 926.3244 0.117434 -399.717868 -399.710232 -399.709288 -399.749552 28.873 -1423.866867 -1432.406637 -1440.704188 -1323.113394 4126 gdb_4127 CC(=NO)C1CCC1 4.19289 1.254520 1.057370 0.5905 75.11 -0.2365 0.0181 0.2545 1152.3635 0.164388 -365.018512 -365.009691 -365.008746 -365.052490 31.999 -1748.514295 -1759.865306 -1770.534214 -1622.714429 4127 gdb_4128 CC(=NO)C1CCO1 4.08101 1.371160 1.130740 1.1905 67.69 -0.2468 0.0082 0.2549 1062.5716 0.140628 -400.939473 -400.930841 -400.929896 -400.973688 30.223 -1562.583379 -1572.275255 -1581.758171 -1450.047170 4128 gdb_4129 CC(=NO)C1COC1 4.18386 1.289110 1.083740 1.9621 67.36 -0.2435 0.0071 0.2507 1091.0592 0.140538 -400.935220 -400.926487 -400.925543 -400.969886 30.171 -1559.914583 -1569.543081 -1579.026625 -1447.661380 4129 gdb_4130 CC(=NO)C1CC1O 3.24462 1.532690 1.224540 1.9277 68.61 -0.2297 -0.0006 0.2292 1020.2299 0.139953 -400.944721 -400.935966 -400.935021 -400.978794 31.886 -1565.876546 -1575.491239 -1584.974155 -1453.251231 4130 gdb_4131 CC1CC1C(C)=NO 3.24448 1.479860 1.104080 0.5330 75.22 -0.2338 0.0151 0.2490 1111.5379 0.163180 -365.015586 -365.006211 -365.005266 -365.050654 33.640 -1746.678204 -1757.681574 -1768.350482 -1621.562322 4131 gdb_4132 CC1NC1C(C)=NO 4.00606 1.202410 1.141500 1.2258 72.86 -0.2303 0.0098 0.2401 1120.3946 0.152324 -381.060489 -381.051560 -381.050616 -381.094008 32.667 -1626.251069 -1636.645128 -1646.721668 -1506.540550 4132 gdb_4133 CC1OC1C(C)=NO 4.11550 1.211890 1.147950 1.4850 69.05 -0.2402 -0.0019 0.2383 1097.6393 0.139498 -400.943181 -400.934351 -400.933407 -400.976632 31.904 -1564.910182 -1574.477812 -1583.961355 -1451.894556 4133 gdb_4134 CN1CC1C(C)=NO 3.38588 1.376880 1.303460 1.0290 72.08 -0.2248 -0.0027 0.2222 1041.1251 0.151588 -381.048755 -381.039631 -381.038686 -381.083215 32.537 -1618.887879 -1629.159574 -1639.235486 -1499.767845 4134 gdb_4135 CC1C2CC1C2=NO 5.02462 1.324610 1.266930 1.4886 73.30 -0.2339 0.0363 0.2702 1015.9136 0.141967 -363.760384 -363.752821 -363.751877 -363.791998 29.049 -1586.879272 -1597.242583 -1606.726127 -1472.966936 4135 gdb_4136 CC1C2NC1C2=NO 5.44150 1.302600 1.260870 0.3516 70.30 -0.2309 0.0224 0.2533 1002.9025 0.130468 -379.795581 -379.788129 -379.787185 -379.827100 28.317 -1460.361535 -1469.905320 -1478.795867 -1352.766959 4136 gdb_4137 CC1C2OC1C2=NO 5.54604 1.305080 1.261090 1.7254 66.31 -0.2460 0.0093 0.2552 989.8258 0.117175 -399.668736 -399.661333 -399.660388 -399.700241 27.902 -1393.036095 -1401.722074 -1410.018998 -1292.170298 4137 gdb_4138 CN1C2CC1C2=NO 3.38737 1.834850 1.468690 0.1178 69.86 -0.2288 0.0229 0.2517 889.2568 0.129760 -379.788573 -379.781153 -379.780209 -379.820041 28.336 -1455.963952 -1465.527817 -1474.418364 -1348.337373 4138 gdb_4139 ON=C1C2CC1C2O 3.34527 1.822380 1.455020 1.1243 65.15 -0.2463 0.0225 0.2688 875.4380 0.118630 -399.692030 -399.684932 -399.683988 -399.723226 27.515 -1407.653289 -1416.530659 -1424.828210 -1306.593592 4139 gdb_4140 ON=C1C2NC1C2O 3.34953 1.833280 1.449920 0.5447 61.90 -0.2502 0.0068 0.2570 860.4683 0.106886 -415.719865 -415.712848 -415.711903 -415.751065 26.838 -1276.515831 -1284.554849 -1292.258777 -1181.836018 4140 gdb_4141 ON=C1C2OC1C2O 3.49527 1.750050 1.415770 2.1516 58.50 -0.2482 0.0037 0.2519 864.2011 0.093564 -435.592515 -435.585356 -435.584412 -435.623896 26.671 -1208.873498 -1215.934857 -1223.046416 -1121.044828 4141 gdb_4142 ON=C1CC2CC2C1 4.63010 1.514940 1.321550 0.8502 70.70 -0.2398 0.0106 0.2505 948.1058 0.143335 -363.826812 -363.819738 -363.818794 -363.858035 27.855 -1628.563440 -1639.233603 -1648.717147 -1514.405748 4142 gdb_4143 ON=C1CC2NC2C1 4.83160 1.518620 1.309640 2.1155 67.42 -0.2361 0.0133 0.2494 931.8433 0.131848 -379.868504 -379.861543 -379.860599 -379.899694 27.099 -1506.121374 -1515.973265 -1524.863813 -1398.320348 4143 gdb_4144 ON=C1CC2OC2C1 4.91200 1.530180 1.314440 1.7673 63.46 -0.2463 0.0064 0.2526 911.2735 0.119038 -399.752684 -399.745817 -399.744872 -399.783859 26.308 -1445.714220 -1454.736544 -1463.033468 -1344.641345 4144 gdb_4145 ON=C1CC2CC1C2 4.79533 1.560240 1.446070 1.1525 71.79 -0.2350 0.0233 0.2583 905.4825 0.144190 -363.813558 -363.806932 -363.805988 -363.844152 26.774 -1620.246436 -1631.197723 -1640.681266 -1505.694040 4145 gdb_4146 ON=C1CC2CC1O2 5.03707 1.564380 1.452930 1.6867 64.31 -0.2465 0.0091 0.2555 870.8229 0.119793 -399.729389 -399.722913 -399.721969 -399.759952 25.514 -1431.096398 -1440.364078 -1448.661630 -1329.639488 4146 gdb_4147 ON=C1CN2CC1C2 4.99749 1.582460 1.463140 0.9295 68.00 -0.2297 0.0153 0.2450 878.3961 0.132615 -379.838071 -379.831577 -379.830633 -379.868585 25.887 -1487.024393 -1497.169331 -1506.059878 -1378.799170 4147 gdb_4148 ON=C1CCC1C#C 3.32006 1.530240 1.115680 0.9885 71.35 -0.2476 0.0006 0.2482 1034.6524 0.116847 -362.572085 -362.564007 -362.563063 -362.604856 29.646 -1469.062575 -1477.325613 -1485.623165 -1369.247228 4148 gdb_4149 ON=C1CCC1C#N 3.33800 1.542280 1.126230 4.1953 66.16 -0.2657 -0.0185 0.2472 1006.2356 0.106697 -378.679221 -378.671532 -378.670588 -378.711840 27.453 -1387.687208 -1395.305167 -1403.009723 -1294.153854 4149 gdb_4150 ON=C1CNC1C#C 3.44644 1.519920 1.118800 1.3861 67.88 -0.2405 -0.0045 0.2360 1015.9481 0.105550 -378.605528 -378.597633 -378.596689 -378.637936 28.837 -1341.444187 -1348.932879 -1356.637435 -1247.778429 4150 gdb_4151 ON=C1CNC1C#N 3.46957 1.530590 1.128510 4.7936 62.66 -0.2602 -0.0234 0.2369 988.0729 0.095305 -394.711391 -394.703873 -394.702929 -394.743598 26.746 -1259.270001 -1266.106084 -1273.217644 -1171.855487 4151 gdb_4152 ON=C1COC1C#C 3.60023 1.500570 1.143130 1.3740 64.16 -0.2600 -0.0117 0.2482 991.4555 0.092950 -398.484737 -398.476969 -398.476025 -398.517148 27.831 -1277.917686 -1284.597519 -1291.709079 -1190.991374 4152 gdb_4153 ON=C1COC1C#N 3.62759 1.509830 1.152500 4.1798 59.01 -0.2793 -0.0323 0.2470 964.5825 0.082664 -414.588373 -414.580987 -414.580042 -414.620556 25.753 -1194.346037 -1200.376399 -1206.894335 -1113.654027 4153 gdb_4154 ON=C1CCC1C=O 3.76675 1.404660 1.151120 2.1314 66.29 -0.2458 -0.0312 0.2147 1018.1858 0.116890 -399.753014 -399.744986 -399.744042 -399.786311 28.329 -1445.921298 -1454.215084 -1462.512636 -1346.179997 4154 gdb_4155 ON=C1CNC1C=O 3.27407 1.511200 1.087580 3.1199 62.86 -0.2405 -0.0352 0.2053 1024.6843 0.105566 -415.786491 -415.778585 -415.777641 -415.819533 27.714 -1318.324245 -1325.805408 -1333.509963 -1224.800304 4155 gdb_4156 ON=C1COC1C=O 3.30096 1.536640 1.109910 2.7510 59.26 -0.2516 -0.0481 0.2035 996.7966 0.092782 -435.664361 -435.656568 -435.655624 -435.697324 26.800 -1253.957510 -1260.621028 -1267.732587 -1167.121559 4156 gdb_4157 CCC1CCC1=NO 2.67711 1.638850 1.077570 0.7493 75.64 -0.2408 0.0085 0.2493 1123.4515 0.164280 -365.018586 -365.009783 -365.008839 -365.052241 32.218 -1748.560731 -1759.923037 -1770.592572 -1622.558179 4157 gdb_4158 CCC1NCC1=NO 4.16994 1.219370 0.992170 1.0612 72.70 -0.2292 0.0041 0.2333 1187.1414 0.152975 -381.056525 -381.047845 -381.046901 -381.089938 31.478 -1623.763624 -1634.313933 -1644.390472 -1503.986588 4158 gdb_4159 CCC1OCC1=NO 4.42626 1.212160 1.006650 1.0274 69.01 -0.2465 -0.0016 0.2450 1162.8623 0.140324 -400.937232 -400.928673 -400.927728 -400.970589 30.550 -1561.177131 -1570.914816 -1580.397732 -1448.102519 4159 gdb_4160 COC1CCC1=NO 2.90128 1.658380 1.112450 0.7256 69.13 -0.2451 -0.0014 0.2436 1060.4499 0.140379 -400.931510 -400.922959 -400.922015 -400.964951 30.550 -1557.586525 -1567.329229 -1576.812773 -1444.564624 4160 gdb_4161 OCC1CCC1=NO 2.61063 1.807070 1.130070 2.0261 68.39 -0.2484 -0.0033 0.2451 1036.2520 0.141510 -400.942720 -400.934458 -400.933514 -400.975663 30.357 -1564.620900 -1574.544955 -1584.028499 -1451.286500 4161 gdb_4162 OCC1NCC1=NO 4.43421 1.224560 1.015990 2.1934 65.22 -0.2403 -0.0040 0.2363 1112.8552 0.130248 -416.978754 -416.970551 -416.969607 -417.011832 29.605 -1438.628388 -1447.700286 -1456.590834 -1331.756076 4162 gdb_4163 OCC1OCC1=NO 4.66134 1.216780 1.021530 2.1034 61.60 -0.2513 -0.0099 0.2414 1095.7539 0.117389 -436.858212 -436.850107 -436.849163 -436.891167 28.842 -1375.258137 -1383.502978 -1391.800529 -1275.046205 4163 gdb_4164 C#CC(=NO)C1CC1 3.18147 1.578700 1.144900 0.4096 73.05 -0.2331 -0.0335 0.1996 1029.0079 0.116749 -362.571238 -362.562982 -362.562038 -362.604466 30.177 -1468.531075 -1476.682417 -1484.979968 -1369.002500 4164 gdb_4165 ON=C(C#C)C1CN1 2.56764 1.967490 1.209550 1.1990 70.37 -0.2378 -0.0393 0.1985 959.2746 0.105954 -378.611657 -378.603732 -378.602788 -378.644107 28.997 -1345.290190 -1352.760057 -1360.464612 -1251.650787 4165 gdb_4166 CCC(=NO)C1CC1 2.42511 1.689610 1.095900 0.8239 75.58 -0.2298 0.0184 0.2482 1127.4889 0.164357 -365.014603 -365.005687 -365.004743 -365.048390 32.849 -1746.061363 -1757.352760 -1768.022295 -1620.141642 4166 gdb_4167 CCC(=NO)C1CN1 2.96242 1.540090 1.172120 1.7260 71.30 -0.2318 -0.0001 0.2316 1067.8567 0.153374 -381.056749 -381.047984 -381.047040 -381.090466 31.662 -1623.904186 -1634.401156 -1644.477696 -1504.317913 4167 gdb_4168 CCC(=NO)C1CO1 2.45839 1.754930 1.110460 1.1961 68.04 -0.2452 0.0012 0.2465 1076.3300 0.139996 -400.935988 -400.927248 -400.926304 -400.969775 31.207 -1560.396510 -1570.020615 -1579.504159 -1447.591727 4168 gdb_4169 C1CC1C(=NO)CO 3.42444 1.430460 1.147330 1.3936 67.74 -0.2454 -0.0033 0.2421 1062.6336 0.141212 -400.935647 -400.927160 -400.926216 -400.969061 31.131 -1560.182529 -1569.965395 -1579.448938 -1447.143686 4169 gdb_4170 C1CC2(C1=NO)CC2 3.56415 1.617840 1.239250 0.9086 73.57 -0.2286 0.0067 0.2353 993.0919 0.141329 -363.797806 -363.789934 -363.788990 -363.830227 29.605 -1610.361914 -1620.531325 -1630.014868 -1496.955977 4170 gdb_4171 ON=C1CCC11CN1 3.59558 1.643510 1.248410 1.0482 70.13 -0.2315 -0.0056 0.2260 967.0609 0.130342 -379.839441 -379.831798 -379.830854 -379.871542 28.550 -1487.884080 -1497.308010 -1506.198558 -1380.654714 4171 gdb_4172 ON=C1CCC11CO1 3.72127 1.617610 1.239690 1.8637 66.41 -0.2466 -0.0142 0.2324 957.3509 0.117412 -399.718548 -399.711023 -399.710079 -399.750613 27.799 -1424.293573 -1432.902996 -1441.200548 -1323.779181 4172 gdb_4173 C1CC12C(=NO)CN2 3.74758 1.602170 1.246560 1.1709 70.00 -0.2176 0.0023 0.2200 972.2368 0.129980 -379.833171 -379.825482 -379.824538 -379.865176 28.917 -1483.949598 -1493.344663 -1502.235211 -1376.659992 4173 gdb_4174 C1CC12C(=NO)CO2 3.91594 1.583450 1.249910 0.9391 66.56 -0.2295 -0.0034 0.2261 957.0614 0.117233 -399.712995 -399.705463 -399.704519 -399.744821 28.054 -1420.809015 -1429.414046 -1437.711598 -1320.144649 4174 gdb_4175 CC1C2CC2C1=NO 3.40608 1.819420 1.348270 1.1585 72.13 -0.2299 0.0148 0.2448 932.2433 0.141629 -363.793275 -363.785534 -363.784589 -363.825016 29.604 -1607.518671 -1617.770285 -1627.253201 -1493.686028 4175 gdb_4176 CC1C2NC2C1=NO 3.48744 1.821620 1.356110 1.9694 68.79 -0.2314 0.0080 0.2394 911.5571 0.130034 -379.828259 -379.820641 -379.819697 -379.859948 28.845 -1480.867274 -1490.306892 -1499.197440 -1373.379375 4176 gdb_4177 CC1C2OC2C1=NO 3.52200 1.833150 1.364300 1.7424 64.67 -0.2505 -0.0027 0.2478 891.6231 0.117305 -399.710753 -399.703247 -399.702303 -399.742412 28.026 -1419.402140 -1428.023486 -1436.321038 -1318.632980 4177 gdb_4178 CC1N2CC2C1=NO 3.53477 1.825050 1.356670 0.9642 68.82 -0.2303 0.0019 0.2322 909.6024 0.129874 -379.829961 -379.822331 -379.821387 -379.861653 28.754 -1481.935295 -1491.367382 -1500.257930 -1374.449278 4178 gdb_4179 ON=C1C2CC2C1O 3.62911 1.866670 1.403540 0.8025 64.86 -0.2387 0.0036 0.2423 871.7481 0.118228 -399.718646 -399.711219 -399.710275 -399.750181 28.159 -1424.355069 -1433.025988 -1441.323540 -1323.508097 4179 gdb_4180 ON=C1C2NC2C1O 3.64958 1.821100 1.374680 2.7895 61.97 -0.2372 -0.0027 0.2345 869.6187 0.106974 -415.752282 -415.745125 -415.744180 -415.783651 27.104 -1296.857790 -1304.808957 -1312.512885 -1202.284026 4180 gdb_4181 ON=C1C2OC2C1O 3.66650 1.835750 1.381090 1.7223 58.00 -0.2508 -0.0144 0.2364 851.0046 0.094140 -435.632781 -435.625711 -435.624767 -435.664142 26.354 -1234.140776 -1241.257983 -1248.369542 -1146.299556 4181 gdb_4182 ON=C1CC2CCC12 4.83996 1.438920 1.272200 0.9635 72.07 -0.2382 0.0070 0.2452 979.5217 0.142390 -363.794188 -363.786831 -363.785887 -363.826182 28.027 -1608.091586 -1618.584164 -1628.067708 -1494.417704 4182 gdb_4183 ON=C1CC2COC12 5.21394 1.452940 1.283860 2.0856 65.41 -0.2466 -0.0097 0.2369 936.8890 0.118715 -399.711969 -399.704975 -399.704031 -399.743450 26.179 -1420.165191 -1429.107822 -1437.405373 -1319.284334 4183 gdb_4184 ON=C1CC2OCC12 5.17557 1.446630 1.286210 1.2078 65.00 -0.2464 -0.0034 0.2430 933.9206 0.118602 -399.715016 -399.708014 -399.707069 -399.746464 26.284 -1422.077211 -1431.014822 -1439.311746 -1321.175646 4184 gdb_4185 ON=C1CN2CCC12 5.04729 1.457040 1.285930 1.1582 68.49 -0.2230 -0.0029 0.2201 953.7358 0.130891 -379.826062 -379.818892 -379.817948 -379.857794 26.982 -1479.488637 -1489.209379 -1498.099926 -1372.027721 4185 gdb_4186 CC1C2CC(=NO)C12 4.09454 1.430860 1.346920 1.2260 72.79 -0.2283 0.0156 0.2439 980.4545 0.141590 -363.792876 -363.785131 -363.784187 -363.824764 29.549 -1607.268295 -1617.517399 -1627.000943 -1493.527896 4186 gdb_4187 CC1C2N1CC2=NO 4.32119 1.426250 1.361630 1.1958 69.39 -0.2278 0.0013 0.2291 957.7303 0.129956 -379.828433 -379.820845 -379.819901 -379.860187 28.636 -1480.976461 -1490.434904 -1499.325451 -1373.529350 4187 gdb_4188 ON=C1CC2C(O)C12 4.31492 1.444540 1.380270 1.3157 65.45 -0.2292 0.0146 0.2438 927.0499 0.118048 -399.717353 -399.709901 -399.708957 -399.748974 28.249 -1423.543700 -1432.198931 -1440.496483 -1322.750694 4188 gdb_4189 ON=C1C=CC2CC12 4.85849 1.632900 1.329150 1.1915 72.55 -0.2185 -0.0328 0.1857 901.5222 0.120139 -362.621188 -362.614580 -362.613636 -362.651726 26.128 -1499.875149 -1509.060626 -1517.358178 -1398.658575 4189 gdb_4190 ON=C1C=CC2NC12 4.96122 1.645380 1.333500 1.7672 68.84 -0.2280 -0.0398 0.1882 881.5530 0.108648 -378.656024 -378.649541 -378.648597 -378.686504 25.330 -1373.130882 -1381.505617 -1389.210172 -1278.255286 4190 gdb_4191 ON=C1C=CC2OC12 5.04526 1.655030 1.340670 1.8724 64.55 -0.2415 -0.0535 0.1880 861.8692 0.095902 -398.537427 -398.531058 -398.530114 -398.567867 24.532 -1310.981135 -1318.538854 -1325.650413 -1222.818003 4191 gdb_4192 ON=C1C=CN2CC12 5.21683 1.625580 1.337150 1.0360 69.44 -0.2131 -0.0352 0.1778 879.0062 0.108369 -378.659133 -378.652640 -378.651695 -378.689602 25.224 -1375.081807 -1383.450267 -1391.154195 -1280.199309 4192 gdb_4193 ON=C1CCC2CC12 4.40275 1.579040 1.295480 1.1002 71.87 -0.2277 0.0170 0.2446 950.5206 0.143560 -363.827826 -363.820723 -363.819779 -363.858995 27.913 -1629.199734 -1639.851699 -1649.335243 -1515.008156 4193 gdb_4194 ON=C1CCC2NC12 4.53514 1.586020 1.302650 1.7299 68.50 -0.2305 0.0103 0.2408 929.1474 0.132158 -379.867929 -379.860969 -379.860025 -379.899011 27.096 -1505.760556 -1515.613075 -1524.503623 -1397.891759 4194 gdb_4195 ON=C1CCC2OC12 4.61501 1.596580 1.309360 1.8769 64.65 -0.2460 -0.0020 0.2440 909.2753 0.119407 -399.751695 -399.744835 -399.743891 -399.782764 26.262 -1445.093614 -1454.120331 -1462.417882 -1343.954223 4195 gdb_4196 ON=C1COC2CC12 4.65413 1.620130 1.320000 0.8787 64.76 -0.2338 0.0036 0.2374 902.3572 0.119022 -399.739905 -399.732947 -399.732003 -399.771065 26.556 -1437.695283 -1446.660504 -1454.958055 -1336.612995 4196 gdb_4197 ON=C1C2CC1C=C2 4.37830 1.669270 1.627970 0.9564 69.30 -0.2330 0.0036 0.2366 838.0004 0.119647 -362.575851 -362.569323 -362.568379 -362.606370 25.909 -1471.425774 -1480.661451 -1488.959003 -1370.197277 4197 gdb_4198 ON=C1C2NC1C=C2 4.43355 1.687570 1.644950 1.8750 65.59 -0.2271 -0.0092 0.2179 817.2056 0.108280 -378.610885 -378.604482 -378.603538 -378.641314 25.141 -1344.805753 -1353.230689 -1360.935244 -1249.898154 4198 gdb_4199 ON=C1C2OC1C=C2 4.58670 1.672080 1.629400 1.5774 61.70 -0.2382 -0.0151 0.2231 807.0742 0.095300 -398.487937 -398.481581 -398.480637 -398.518384 24.595 -1279.925715 -1287.491591 -1294.603150 -1191.766975 4199 gdb_4200 ON=C1C2CC1CC2 4.07157 1.615740 1.570230 1.1239 71.76 -0.2385 0.0239 0.2623 889.3408 0.144212 -363.806084 -363.799283 -363.798339 -363.836898 27.008 -1615.556433 -1626.397906 -1635.881450 -1501.142090 4200 gdb_4201 ON=C1C2CC1OC2 4.30838 1.628100 1.584040 1.5306 65.07 -0.2407 0.0057 0.2464 850.8724 0.119802 -399.716892 -399.710318 -399.709374 -399.747567 25.602 -1423.254418 -1432.460602 -1440.758154 -1321.867789 4201 gdb_4202 ON=C1C2CCC1N2 4.24334 1.605470 1.554480 0.1657 68.44 -0.2293 0.0196 0.2489 875.3666 0.132802 -379.842434 -379.835706 -379.834762 -379.873241 26.363 -1489.762214 -1499.760315 -1508.650863 -1381.720852 4202 gdb_4203 ON=C1C2CCC1O2 4.28310 1.613490 1.566820 1.4241 64.33 -0.2491 0.0095 0.2586 859.3288 0.119718 -399.721098 -399.714436 -399.713492 -399.751905 25.777 -1425.893721 -1435.044685 -1443.342236 -1324.589923 4203 gdb_4204 ON=C1C2C3C1CN23 5.35329 1.688760 1.514560 1.3376 64.76 -0.2333 0.0107 0.2440 821.6884 0.107914 -378.597348 -378.591085 -378.590141 -378.627638 24.508 -1336.311163 -1344.823951 -1352.528506 -1241.316341 4204 gdb_4205 ON=C1C2C3CC1C23 5.10742 1.689560 1.504210 1.5749 68.37 -0.2253 0.0282 0.2535 842.9468 0.119582 -362.562224 -362.555809 -362.554865 -362.592612 25.493 -1462.874709 -1472.181295 -1480.478846 -1361.564008 4205 gdb_4206 ON=C1C2C3CC1N23 5.28548 1.701890 1.508060 1.4924 65.17 -0.2319 0.0076 0.2396 824.3801 0.108193 -378.609493 -378.603215 -378.602271 -378.639805 24.441 -1343.932260 -1352.435635 -1360.140190 -1248.951243 4206 gdb_4207 ON=C1C2C3OC1C23 5.33988 1.715590 1.528780 2.0959 60.88 -0.2343 0.0112 0.2455 803.2722 0.095097 -398.469113 -398.462913 -398.461968 -398.499369 24.153 -1268.113485 -1275.777253 -1282.888185 -1179.834892 4207 gdb_4208 c1ccc(cc1)F 5.69508 2.574720 1.773110 1.2641 58.19 -0.2430 -0.0087 0.2343 646.1342 0.092123 -331.411639 -331.406505 -331.405561 -331.440449 20.115 -1324.616278 -1332.061045 -1338.580236 -1245.208779 4208 gdb_4209 c1cnccc1F 6.04010 2.584490 1.810010 0.9015 53.89 -0.2626 -0.0204 0.2422 620.8370 0.080683 -347.459586 -347.454601 -347.453656 -347.488338 18.924 -1206.099281 -1212.748366 -1218.673934 -1133.032760 4209 gdb_4210 c1cc(cnc1)F 5.86549 2.641960 1.821510 1.9081 54.15 -0.2590 -0.0328 0.2262 619.2353 0.080595 -347.456674 -347.451683 -347.450738 -347.485420 18.976 -1204.271975 -1210.917295 -1216.842862 -1131.201689 4210 gdb_4211 c1cnc(cn1)F 6.08160 2.769070 1.902720 1.2151 50.27 -0.2680 -0.0598 0.2082 587.5551 0.068827 -363.508158 -363.503312 -363.502368 -363.536840 17.906 -1087.974477 -1093.821606 -1099.154805 -1021.241405 4211 gdb_4212 c1c(cncn1)F 6.06795 2.702810 1.869910 1.0018 49.78 -0.2608 -0.0539 0.2069 593.2708 0.068855 -363.504227 -363.499332 -363.498388 -363.532944 18.010 -1085.507739 -1091.324120 -1096.657319 -1018.796630 4212 gdb_4213 c1ccnc(c1)F 5.90361 2.703660 1.854410 2.9725 53.92 -0.2597 -0.0319 0.2278 613.1003 0.080753 -347.466594 -347.461636 -347.460692 -347.495316 18.863 -1210.496864 -1217.162892 -1223.089087 -1137.411518 4213 gdb_4214 c1cnc(nc1)F 6.11303 2.842180 1.940130 3.4815 49.41 -0.2690 -0.0540 0.2149 581.0486 0.069183 -363.519194 -363.514378 -363.513434 -363.547867 17.709 -1094.899666 -1100.765620 -1106.098819 -1028.160946 4214 gdb_4215 c1cnc(cn1)F 6.08160 2.769070 1.902720 1.2151 50.27 -0.2680 -0.0598 0.2082 587.5551 0.068827 -363.508158 -363.503312 -363.502368 -363.536840 17.906 -1087.974477 -1093.821606 -1099.154805 -1021.241405 4215 gdb_4216 c1cncnc1F 6.25917 2.720390 1.896240 1.9091 49.34 -0.2718 -0.0449 0.2269 587.8896 0.069165 -363.517297 -363.512453 -363.511509 -363.545987 17.794 -1093.709281 -1099.557665 -1104.890864 -1026.981229 4216 gdb_4217 c1ncnc(n1)F 6.47919 2.864480 1.986320 1.2187 44.68 -0.2928 -0.0676 0.2251 556.1854 0.057617 -379.572458 -379.567741 -379.566797 -379.601107 16.669 -979.719134 -984.758031 -989.498234 -919.342728 4217 gdb_4218 c1c(nncn1)F 6.20197 2.833050 1.944710 2.2732 46.10 -0.2571 -0.0891 0.1680 565.2671 0.056285 -379.522177 -379.517358 -379.516414 -379.550875 17.318 -948.167354 -953.142245 -957.882448 -887.821696 4218 gdb_4219 c1c(ncnn1)F 6.38896 2.767320 1.930950 1.3461 45.92 -0.2584 -0.0808 0.1775 567.2133 0.056441 -379.527030 -379.522219 -379.521275 -379.555739 17.226 -951.212655 -956.192567 -960.932770 -890.873900 4219 gdb_4220 c1c(nnnn1)F 6.47523 2.813700 1.961400 3.4819 42.60 -0.2799 -0.1078 0.1721 549.0085 0.042706 -395.515911 -395.511002 -395.510058 -395.544769 17.150 -795.631211 -799.660447 -803.807654 -741.763329 4220 gdb_4221 c1cnnc(n1)F 6.21167 2.908750 1.981070 3.3481 46.06 -0.2572 -0.0899 0.1673 559.2432 0.056396 -379.527167 -379.522386 -379.521442 -379.555854 17.148 -951.298624 -956.297361 -961.037564 -890.946063 4221 gdb_4222 c1nc(nnn1)F 6.53696 2.913370 2.015230 2.2694 41.93 -0.2780 -0.1108 0.1672 538.6213 0.043872 -395.551843 -395.547064 -395.546119 -395.580601 16.536 -818.178865 -822.289676 -826.436256 -764.248231 4222 gdb_4223 CC#CC(F)(F)F 5.49724 1.372330 1.372320 3.2346 43.99 -0.2920 0.0148 0.3068 876.5804 0.061589 -453.655583 -453.648296 -453.647351 -453.689181 23.690 -1011.221968 -1015.537348 -1020.869919 -947.852345 4223 gdb_4224 C#CCC(F)(F)F 5.19387 1.764100 1.731740 1.6957 41.35 -0.2820 0.0329 0.3148 708.3077 0.061840 -453.654335 -453.647650 -453.646706 -453.685404 23.456 -1010.438837 -1015.131977 -1020.465176 -945.482243 4224 gdb_4225 C(C#N)C(F)(F)F 5.22568 1.780660 1.751490 3.1808 36.99 -0.3469 0.0078 0.3547 683.7411 0.051430 -469.758395 -469.752045 -469.751101 -469.789339 21.470 -927.133252 -931.147427 -935.887630 -868.475594 4225 gdb_4226 C(C=O)C(F)(F)F 5.17434 1.612320 1.597330 1.5037 37.03 -0.2745 -0.0448 0.2297 741.1960 0.061541 -490.831786 -490.825028 -490.824084 -490.863587 22.491 -985.115084 -989.761788 -995.094987 -920.361803 4226 gdb_4227 C(CO)C(F)(F)F 5.02314 1.461240 1.438640 2.0437 39.74 -0.2805 0.0665 0.3470 827.7717 0.085733 -492.022084 -492.014746 -492.013802 -492.054335 24.942 -1104.186172 -1110.246026 -1116.765217 -1026.344308 4227 gdb_4228 CCCC(F)(F)F 4.90629 1.445950 1.426470 2.1377 46.73 -0.3446 0.0860 0.4306 885.3722 0.109275 -456.103432 -456.095918 -456.094973 -456.135756 26.166 -1291.566007 -1299.293153 -1306.997708 -1200.655013 4228 gdb_4229 CNCC(F)(F)F 5.01784 1.516480 1.496200 2.3821 43.79 -0.2384 0.0778 0.3162 839.2328 0.098192 -472.135006 -472.127654 -472.126710 -472.167022 25.289 -1162.774805 -1169.714427 -1176.826614 -1078.047912 4229 gdb_4230 COCC(F)(F)F 5.08436 1.569920 1.549300 2.8130 40.58 -0.2775 0.0719 0.3493 804.8743 0.085308 -492.008892 -492.001581 -492.000636 -492.041109 24.403 -1095.908073 -1101.984870 -1108.503434 -1018.044874 4230 gdb_4231 CC(=O)C(F)(F)F 3.64884 2.454890 2.005970 2.3939 36.90 -0.2800 -0.0521 0.2279 639.0620 0.061140 -490.834069 -490.827048 -490.826104 -490.866146 23.371 -986.547687 -991.029356 -996.362555 -921.967598 4231 gdb_4232 C(=N)(C(F)(F)F)N 3.71986 2.522180 2.043370 3.9007 37.93 -0.2637 0.0017 0.2653 624.0513 0.063437 -487.002792 -486.996143 -486.995199 -487.034002 23.621 -931.547778 -936.262253 -941.595452 -866.063449 4232 gdb_4233 CC(C)C(F)(F)F 3.38448 2.386170 1.930470 2.0582 46.27 -0.3436 0.0861 0.4298 708.6624 0.108875 -456.105229 -456.097706 -456.096761 -456.136870 26.861 -1292.693640 -1300.415139 -1308.119694 -1201.354058 4233 gdb_4234 CC(N)C(F)(F)F 3.44309 2.411300 1.959680 2.8282 42.91 -0.2541 0.0696 0.3237 684.9170 0.097977 -472.145935 -472.138530 -472.137586 -472.177433 26.440 -1169.632850 -1176.539214 -1183.651401 -1084.580908 4234 gdb_4235 CC(O)C(F)(F)F 3.49806 2.413240 1.973820 1.7532 39.45 -0.2918 0.0719 0.3637 666.4632 0.085292 -492.026657 -492.019416 -492.018471 -492.058075 25.601 -1107.055770 -1113.176493 -1119.695057 -1028.691191 4235 gdb_4236 C1CC1C(F)(F)F 4.44037 2.141010 2.015530 2.2018 43.02 -0.3160 0.0837 0.3997 662.1518 0.086960 -454.878708 -454.872379 -454.871435 -454.909382 22.913 -1150.892294 -1157.585933 -1164.105124 -1072.316872 4236 gdb_4237 FC(F)(F)C1CN1 4.52719 2.167750 2.049090 1.2300 39.65 -0.2713 0.0825 0.3538 638.1165 0.075851 -470.915515 -470.909362 -470.908418 -470.946030 21.872 -1025.384847 -1031.299746 -1037.225941 -953.087025 4237 gdb_4238 FC(F)(F)C1CO1 4.59982 2.172310 2.058770 2.2145 36.25 -0.2957 0.0685 0.3642 624.4932 0.062871 -490.793044 -490.786942 -490.785997 -490.823619 21.176 -960.804130 -965.862480 -971.195052 -895.281523 4238 gdb_4239 N=C1NC(=N)C=CO1 3.94281 2.029820 1.339980 3.6601 65.57 -0.2430 -0.0369 0.2061 844.2865 0.098395 -394.819189 -394.812760 -394.811816 -394.849963 24.461 -1326.914216 -1334.433657 -1341.545216 -1238.600482 4239 gdb_4240 N=C1NC(=N)N=CO1 4.16846 2.049600 1.374010 2.6950 61.19 -0.2542 -0.0502 0.2041 813.5900 0.086769 -410.881568 -410.875269 -410.874325 -410.912405 23.324 -1217.453429 -1224.165265 -1230.683828 -1135.556602 4240 gdb_4241 N=C1NC(=O)C=CO1 3.96980 2.028110 1.342330 3.2855 59.74 -0.2554 -0.0481 0.2073 825.2523 0.086103 -414.720389 -414.714133 -414.713189 -414.751024 23.439 -1277.187265 -1283.926712 -1290.445276 -1195.523872 4241 gdb_4242 N=C1NC(=O)N=CO1 4.17776 2.054330 1.377140 3.4253 55.30 -0.2771 -0.0621 0.2150 795.0793 0.074445 -430.779970 -430.773844 -430.772900 -430.810663 22.298 -1165.970708 -1171.902550 -1177.828118 -1090.721084 4242 gdb_4243 N=C1NC(=O)NC=C1 3.87327 2.006060 1.321580 2.3870 64.38 -0.2295 -0.0273 0.2022 847.7646 0.099168 -394.857481 -394.851096 -394.850152 -394.888044 24.510 -1350.942791 -1358.489842 -1365.601401 -1262.496652 4243 gdb_4244 N=C1NC(=O)NC=N1 4.07907 2.040330 1.360040 3.5420 59.85 -0.2514 -0.0437 0.2077 814.9520 0.087768 -410.919789 -410.913574 -410.912630 -410.950403 23.165 -1241.437450 -1248.201997 -1254.720561 -1159.400689 4244 gdb_4245 N=C1NC(=O)OC=C1 3.98261 2.022440 1.341300 1.3199 59.97 -0.2574 -0.0411 0.2163 825.8887 0.086340 -414.723125 -414.716935 -414.715990 -414.753641 23.260 -1278.904130 -1285.684992 -1292.202928 -1197.166063 4245 gdb_4246 N=C1NC(=O)OC=N1 4.18782 2.058360 1.380050 1.9296 55.63 -0.2755 -0.0582 0.2173 793.8273 0.074847 -430.787166 -430.781112 -430.780168 -430.817736 22.081 -1170.486263 -1176.463286 -1182.388853 -1095.159455 4246 gdb_4247 N=C1NC=CC(=O)N1 3.83894 2.018620 1.322970 5.3980 64.22 -0.2308 -0.0334 0.1974 847.7324 0.098908 -394.851816 -394.845354 -394.844410 -394.882445 24.772 -1347.387952 -1354.886685 -1361.998244 -1258.983229 4247 gdb_4248 N=C1NC=CC(=O)O1 3.86792 2.090390 1.357010 4.4761 60.95 -0.2417 -0.0503 0.1913 819.4305 0.085886 -414.724166 -414.717813 -414.716869 -414.754907 23.737 -1279.557367 -1286.235945 -1292.754509 -1197.960489 4248 gdb_4249 N=C1NC=NC(=O)N1 4.04296 2.042810 1.357100 5.8264 59.61 -0.2587 -0.0464 0.2123 816.9940 0.087354 -410.910010 -410.903731 -410.902787 -410.940656 23.443 -1235.301040 -1242.025426 -1248.543990 -1153.284358 4249 gdb_4250 N=C1NC=NC(=O)O1 4.07429 2.114590 1.392090 4.6313 56.13 -0.2756 -0.0641 0.2115 789.3760 0.074289 -430.781834 -430.775649 -430.774705 -430.812631 22.427 -1167.140385 -1173.035204 -1178.960772 -1091.956021 4250 gdb_4251 N=C1OC(=O)NC=C1 3.85382 2.100680 1.359580 4.1531 60.90 -0.2431 -0.0434 0.1997 818.2324 0.086016 -414.726994 -414.720684 -414.719740 -414.757661 23.588 -1281.331962 -1288.037524 -1294.556087 -1199.688649 4251 gdb_4252 N=C1OC(=O)NC=N1 4.05236 2.121560 1.392520 3.9379 56.40 -0.2732 -0.0598 0.2134 788.7318 0.074270 -430.782444 -430.776268 -430.775324 -430.813289 22.374 -1167.523165 -1173.423632 -1179.349200 -1092.368922 4252 gdb_4253 N=C1OC(=O)OC=C1 3.96172 2.117890 1.380100 2.9145 56.37 -0.2726 -0.0571 0.2155 796.8281 0.073048 -434.591172 -434.585027 -434.584083 -434.621848 22.407 -1208.373374 -1214.293921 -1220.219488 -1133.473272 4253 gdb_4254 N=C1OC(=O)OC=N1 4.16569 2.140720 1.414050 1.5438 52.04 -0.3025 -0.0744 0.2281 767.6896 0.061291 -450.648187 -450.642158 -450.641214 -450.679023 21.307 -1095.546628 -1100.650786 -1105.983357 -1027.124301 4254 gdb_4255 N=C1OC=CC(=O)O1 3.98213 2.107540 1.378150 5.1549 56.12 -0.2746 -0.0660 0.2086 798.0616 0.072733 -434.584033 -434.577783 -434.576839 -434.615035 22.617 -1203.893587 -1209.748246 -1215.673813 -1129.198053 4255 gdb_4256 N=C1OC=NC(=O)O1 4.18955 2.135100 1.414320 4.8210 51.61 -0.3044 -0.0812 0.2232 768.3713 0.061047 -450.642351 -450.636232 -450.635288 -450.673439 21.468 -1091.884485 -1096.932168 -1102.264739 -1023.620291 4256 gdb_4257 c1coc(=O)[nH]c1=O 3.99676 2.033410 1.347730 2.5168 54.38 -0.2820 -0.0569 0.2251 805.6819 0.074170 -434.626169 -434.620149 -434.619205 -434.656582 22.212 -1230.334306 -1236.333292 -1242.258860 -1155.269169 4257 gdb_4258 c1c[nH]c(=O)[nH]c1=O 3.89349 2.015620 1.328080 4.1467 58.65 -0.2516 -0.0413 0.2103 827.2666 0.087163 -414.762160 -414.755999 -414.755054 -414.792566 23.303 -1303.398944 -1310.198004 -1316.715940 -1221.591851 4258 gdb_4259 CC1=CC(=N)N=CN1 3.99433 1.850330 1.274590 6.3168 73.33 -0.2053 -0.0129 0.1923 920.2499 0.121384 -358.889991 -358.882866 -358.881922 -358.921272 26.740 -1507.676341 -1516.536768 -1524.834320 -1406.565816 4259 gdb_4260 CC1=CC(=N)N=CO1 4.14689 1.859550 1.294160 3.8308 68.82 -0.2336 -0.0271 0.2065 896.8139 0.108771 -378.760379 -378.753541 -378.752597 -378.791476 25.351 -1438.614583 -1446.766553 -1454.471108 -1344.126161 4260 gdb_4261 Cc1cc(=O)cc[nH]1 3.81938 1.829200 1.246470 6.7669 71.48 -0.2107 -0.0084 0.2022 931.7990 0.120791 -362.730359 -362.723263 -362.722319 -362.761593 26.838 -1568.380934 -1577.260187 -1585.557738 -1467.601106 4261 gdb_4262 Cc1cc(=O)cco1 3.96283 1.837860 1.265420 4.3144 67.12 -0.2312 -0.0324 0.1988 908.1352 0.108017 -382.596358 -382.589508 -382.588564 -382.627431 25.523 -1496.565039 -1504.710106 -1512.414662 -1402.421747 4262 gdb_4263 Cc1cc(=O)nc[nH]1 4.01161 1.851630 1.276980 7.8231 66.92 -0.2277 -0.0210 0.2067 900.7779 0.109070 -378.787302 -378.780346 -378.779402 -378.818559 25.692 -1455.509008 -1463.586931 -1471.291487 -1361.120987 4263 gdb_4264 Cc1cc(=O)nco1 4.16192 1.861490 1.296560 5.5368 62.62 -0.2492 -0.0421 0.2071 877.5715 0.096237 -398.655631 -398.648879 -398.647935 -398.686791 24.515 -1385.155209 -1392.472591 -1399.584151 -1297.443883 4264 gdb_4265 CC1=NC(=N)C=CO1 3.88599 1.974120 1.319790 3.7008 68.21 -0.2346 -0.0250 0.2095 883.2197 0.108547 -378.761825 -378.754906 -378.753962 -378.793102 25.516 -1439.521961 -1447.623102 -1455.327658 -1345.146490 4265 gdb_4266 CC1=NC(=N)N=CN1 3.96597 1.977230 1.330390 7.0650 68.21 -0.2269 -0.0302 0.1968 877.4398 0.109309 -374.945155 -374.938037 -374.937092 -374.977083 25.801 -1393.688076 -1401.663716 -1409.367644 -1299.360923 4266 gdb_4267 CC1=NC(=N)N=CO1 4.11575 1.985190 1.350440 4.5195 63.85 -0.2571 -0.0395 0.2176 854.8647 0.096700 -394.817573 -394.810756 -394.809812 -394.849035 24.487 -1325.900162 -1333.176128 -1340.287688 -1238.018154 4267 gdb_4268 Cc1[nH]ccc(=O)n1 3.79666 1.959360 1.302910 7.4850 66.61 -0.2266 -0.0207 0.2059 887.9444 0.108828 -378.788913 -378.781852 -378.780908 -378.820498 25.870 -1456.519925 -1464.531960 -1472.236515 -1362.337727 4268 gdb_4269 Cc1nc(=O)cco1 3.93876 1.965510 1.321950 5.0586 62.30 -0.2476 -0.0415 0.2061 865.3742 0.096004 -398.656937 -398.650097 -398.649153 -398.688310 24.678 -1385.974736 -1393.236897 -1400.348457 -1298.397070 4269 gdb_4270 Cc1nc(=O)nco1 4.13388 1.989000 1.354160 5.8927 57.77 -0.2651 -0.0524 0.2127 835.9453 0.084112 -414.714284 -414.707490 -414.706546 -414.746188 23.673 -1273.356323 -1279.758170 -1286.276733 -1192.489238 4270 gdb_4271 NC1=CC(=N)N=CO1 4.24530 1.893050 1.310690 4.9928 65.93 -0.2130 -0.0226 0.1903 860.9396 0.097986 -394.812844 -394.806214 -394.805270 -394.843550 25.245 -1322.932672 -1330.325983 -1337.437542 -1234.576267 4271 gdb_4272 c1c[nH]c(cc1=O)N 3.88552 1.860290 1.260960 6.9905 68.16 -0.2073 -0.0043 0.2030 896.7107 0.110101 -378.780318 -378.773503 -378.772559 -378.811015 26.525 -1451.126485 -1459.292887 -1466.997443 -1356.387059 4272 gdb_4273 c1coc(cc1=O)N 4.04688 1.874830 1.282480 5.3859 64.13 -0.2225 -0.0207 0.2017 871.4302 0.097246 -398.649944 -398.643321 -398.642377 -398.680553 25.451 -1381.586565 -1388.984896 -1396.096456 -1293.529482 4273 gdb_4274 c1c([nH]cnc1=O)N 4.08238 1.885130 1.292250 8.3590 63.84 -0.2232 -0.0146 0.2085 865.4719 0.098344 -394.837997 -394.831301 -394.830357 -394.868760 25.444 -1338.716405 -1346.068301 -1353.179860 -1250.395769 4274 gdb_4275 c1c(ocnc1=O)N 4.24853 1.899760 1.313840 6.8005 59.88 -0.2372 -0.0312 0.2060 841.0971 0.085406 -414.710300 -414.703760 -414.702815 -414.741001 24.508 -1270.856327 -1277.417561 -1283.935497 -1189.234349 4275 gdb_4276 NC1=NC(=N)C=CO1 3.97374 2.023860 1.341740 4.7878 64.89 -0.2248 -0.0157 0.2091 845.3079 0.098156 -394.821934 -394.815333 -394.814388 -394.852574 25.263 -1328.636728 -1336.048237 -1343.159169 -1240.238908 4276 gdb_4277 NC1=[NH+]C(=N)N=C[N-]1 4.12112 2.017280 1.355050 4.8312 64.91 -0.2210 -0.0300 0.1909 836.5965 0.099408 -391.019820 -391.013192 -391.012248 -391.050510 25.136 -1291.936865 -1299.330803 -1306.442363 -1203.210229 4277 gdb_4278 NC1=NC(=N)N=CO1 4.20826 2.037500 1.373540 5.5909 60.79 -0.2389 -0.0322 0.2066 816.7225 0.086278 -410.878529 -410.871993 -410.871049 -410.909357 24.293 -1215.546429 -1222.109546 -1228.628109 -1133.643954 4278 gdb_4279 c1c[nH]c(nc1=O)N 3.85578 2.010160 1.323460 7.7785 63.35 -0.2229 -0.0152 0.2078 850.6165 0.098482 -394.846598 -394.839933 -394.838989 -394.877301 25.475 -1344.113610 -1351.484959 -1358.596518 -1255.755323 4279 gdb_4280 c1coc(nc1=O)N 4.01688 2.021490 1.345330 5.9358 59.07 -0.2384 -0.0294 0.2090 826.4578 0.085575 -414.718535 -414.711985 -414.711041 -414.749231 24.496 -1276.023864 -1282.578823 -1289.097386 -1194.398748 4280 gdb_4281 c1[nH]c(nc(=O)n1)N 4.04719 2.034720 1.355940 8.9868 58.96 -0.2391 -0.0278 0.2113 820.7026 0.086555 -410.903012 -410.896395 -410.895450 -410.934076 24.472 -1230.909732 -1237.422020 -1243.939956 -1149.155349 4281 gdb_4282 c1nc(=O)nc(o1)N 4.21417 2.047650 1.378360 7.1790 54.77 -0.2563 -0.0414 0.2149 797.0906 0.073553 -430.777401 -430.770803 -430.769858 -430.808529 23.628 -1164.358637 -1169.994296 -1175.919236 -1089.381979 4282 gdb_4283 OC1=CC(=N)C=CO1 4.05253 1.882110 1.285220 4.5035 65.30 -0.2139 -0.0204 0.1935 870.3946 0.097110 -398.628385 -398.621858 -398.620914 -398.658955 25.047 -1368.058099 -1375.516671 -1382.628230 -1279.976543 4283 gdb_4284 OC1=CC(=N)N=CN1 4.09390 1.884440 1.293270 6.6739 65.66 -0.2089 -0.0170 0.1919 864.6586 0.097637 -394.812599 -394.805817 -394.804873 -394.843457 25.573 -1322.778932 -1330.076862 -1337.188421 -1234.517908 4284 gdb_4285 OC1=CC(=N)N=CO1 4.27657 1.901850 1.316420 4.7563 61.03 -0.2269 -0.0327 0.1941 839.4499 0.085416 -414.689462 -414.683046 -414.682101 -414.720075 24.013 -1257.780295 -1264.419340 -1270.937276 -1176.103096 4285 gdb_4286 c1c[nH]c(cc1=O)O 3.93214 1.868780 1.266750 5.7573 63.27 -0.2135 -0.0083 0.2052 873.4745 0.097613 -398.661199 -398.654647 -398.653703 -398.691715 25.380 -1388.649179 -1396.092063 -1403.203623 -1300.533738 4286 gdb_4287 c1coc(cc1=O)O 4.08132 1.883140 1.288580 5.2914 59.40 -0.2324 -0.0308 0.2016 849.8632 0.084813 -418.526902 -418.520547 -418.519603 -418.557371 24.070 -1316.647541 -1323.325492 -1329.844056 -1235.240171 4287 gdb_4288 c1c([nH]cnc1=O)O 4.13145 1.893340 1.298340 6.9920 59.01 -0.2309 -0.0210 0.2099 842.5069 0.085934 -414.718012 -414.711614 -414.710670 -414.748578 24.167 -1275.695677 -1282.346017 -1288.864580 -1193.988985 4288 gdb_4289 c1c(=O)ncoc1O 4.27914 1.908010 1.319610 6.0524 55.21 -0.2522 -0.0427 0.2095 820.0286 0.072986 -434.586118 -434.579865 -434.578921 -434.616675 23.060 -1205.201943 -1211.054719 -1216.980287 -1130.227168 4289 gdb_4290 OC1=NC(=N)C=CN1 3.85531 2.026620 1.328350 4.9742 64.41 -0.2103 -0.0115 0.1987 846.2980 0.098756 -394.832837 -394.826381 -394.825436 -394.863383 24.846 -1335.478459 -1342.980957 -1350.091889 -1247.021653 4290 gdb_4291 OC1=NC(=N)C=CO1 4.02964 2.022900 1.346800 4.7211 60.27 -0.2388 -0.0277 0.2111 825.7241 0.085905 -414.695285 -414.689049 -414.688105 -414.725726 23.592 -1261.434280 -1268.186276 -1274.704840 -1179.649149 4291 gdb_4292 OC1=NC(=N)N=CN1 4.08165 2.040010 1.360190 5.8833 60.14 -0.2299 -0.0293 0.2006 817.2759 0.086972 -410.886702 -410.880366 -410.879422 -410.917473 23.663 -1220.675060 -1227.363678 -1233.882242 -1138.736817 4292 gdb_4293 OC1=NC(=N)N=CO1 4.26462 2.036560 1.378340 5.8079 56.15 -0.2572 -0.0456 0.2117 797.5430 0.074002 -430.750178 -430.744028 -430.743084 -430.780795 22.611 -1147.275960 -1153.192742 -1159.118310 -1071.978645 4293 gdb_4294 c1c[nH]c(nc1=O)O 3.90208 2.022190 1.331940 6.2163 58.58 -0.2336 -0.0238 0.2099 827.5410 0.086505 -414.731098 -414.724851 -414.723906 -414.761530 23.741 -1283.907259 -1290.652354 -1297.170290 -1202.116481 4294 gdb_4295 c1coc(nc1=O)O 4.03440 2.037470 1.353780 3.7288 54.34 -0.2535 -0.0425 0.2111 805.0301 0.073874 -434.595650 -434.589642 -434.588698 -434.625999 22.335 -1211.183359 -1217.189875 -1223.115442 -1136.078062 4295 gdb_4296 c1nc(=O)nc(o1)O 4.23219 2.063230 1.387040 4.6263 50.15 -0.2731 -0.0562 0.2169 776.0371 0.061981 -450.653146 -450.647212 -450.646268 -450.683740 21.322 -1098.658445 -1103.822216 -1109.154788 -1030.084261 4296 gdb_4297 CC1=CC(=N)OC=C1 3.89096 1.842750 1.260250 3.5506 73.80 -0.2097 -0.0395 0.1702 930.7859 0.119902 -362.704384 -362.697343 -362.696399 -362.735585 26.668 -1552.081388 -1560.995153 -1569.292705 -1451.280852 4297 gdb_4298 CC1=CC(=N)OC=N1 4.11458 1.862640 1.292400 1.6587 69.13 -0.2332 -0.0504 0.1828 898.3822 0.108346 -378.764992 -378.758118 -378.757174 -378.796092 25.551 -1441.509282 -1449.638661 -1457.343217 -1347.022742 4298 gdb_4299 Cc1cc[nH]c(=O)c1 3.82636 1.832660 1.248720 4.2198 71.72 -0.2128 -0.0309 0.1819 931.7077 0.120942 -362.744640 -362.737679 -362.736734 -362.775778 26.432 -1577.342390 -1586.306356 -1594.603280 -1476.502322 4299 gdb_4300 Cc1cc(=O)[nH]cn1 4.04684 1.851660 1.280400 2.4113 67.09 -0.2399 -0.0411 0.1989 898.9725 0.109425 -378.802574 -378.795805 -378.794860 -378.833579 25.218 -1465.092325 -1473.287593 -1480.991521 -1370.546172 4300 gdb_4301 Cc1ccoc(=O)c1 3.91479 1.847700 1.265060 4.8961 67.78 -0.2340 -0.0516 0.1824 910.1514 0.107749 -382.609040 -382.602157 -382.601213 -382.640180 25.646 -1504.523109 -1512.647468 -1520.352023 -1410.421859 4301 gdb_4302 Cc1cc(=O)ocn1 4.13764 1.868600 1.297540 3.0838 63.20 -0.2610 -0.0629 0.1981 877.7720 0.096151 -398.668817 -398.662088 -398.661144 -398.699857 24.578 -1393.429543 -1400.761358 -1407.872917 -1305.642916 4302 gdb_4303 CC1=NC(=N)NC=N1 3.98017 1.988700 1.337000 2.3981 67.86 -0.2318 -0.0501 0.1817 873.3873 0.109894 -374.957655 -374.950795 -374.949851 -374.988858 25.285 -1401.531939 -1409.669476 -1417.374031 -1306.749842 4303 gdb_4304 CC1=NC(=N)OC=C1 3.85903 1.974100 1.316640 4.8522 69.24 -0.2313 -0.0587 0.1725 886.8412 0.107723 -378.756416 -378.749396 -378.748451 -378.787974 25.832 -1436.127765 -1444.165528 -1451.869456 -1341.928624 4304 gdb_4305 CC1=NC(=N)OC=N1 4.07872 1.994770 1.350720 3.1236 64.24 -0.2585 -0.0693 0.1892 855.1624 0.096244 -394.819257 -394.812413 -394.811469 -394.850643 24.707 -1326.956887 -1334.215911 -1341.327470 -1239.027188 4305 gdb_4306 Cc1cc[nH]c(=O)n1 3.80393 1.967540 1.307280 5.6691 67.26 -0.2348 -0.0495 0.1853 886.5891 0.108944 -378.798097 -378.791181 -378.790237 -378.829490 25.489 -1462.282968 -1470.385991 -1478.090547 -1367.980288 4306 gdb_4307 Cc1nc[nH]c(=O)n1 4.02197 1.987170 1.340990 4.1140 62.26 -0.2611 -0.0596 0.2015 854.6400 0.097443 -394.858283 -394.851552 -394.850607 -394.889491 24.310 -1351.446053 -1358.775986 -1365.886918 -1263.404658 4307 gdb_4308 Cc1ccoc(=O)n1 3.88212 1.982870 1.323220 5.7504 63.34 -0.2600 -0.0704 0.1896 866.3268 0.095537 -398.662078 -398.655174 -398.654229 -398.693635 24.865 -1389.200760 -1396.422761 -1403.533693 -1301.738555 4308 gdb_4309 Cc1ncoc(=O)n1 4.10071 2.004280 1.357490 3.7839 58.46 -0.2843 -0.0818 0.2026 834.8340 0.083999 -414.723944 -414.717204 -414.716260 -414.755315 23.798 -1279.418060 -1285.853792 -1292.372356 -1198.216513 4309 gdb_4310 NC1=CC(=N)OC=C1 3.97787 1.874860 1.275390 4.7307 70.97 -0.1941 -0.0253 0.1688 893.9794 0.109212 -378.758425 -378.751636 -378.750692 -378.789126 26.640 -1437.388431 -1445.571148 -1453.275703 -1342.651514 4310 gdb_4311 NC1=CC(=N)OC=N1 4.23020 1.898210 1.310970 3.1504 66.69 -0.2072 -0.0355 0.1717 860.3662 0.097713 -394.823764 -394.817104 -394.816160 -394.854418 25.564 -1329.785070 -1337.159556 -1344.271115 -1241.396035 4311 gdb_4312 c1c[nH]c(=O)cc1N 3.90392 1.867630 1.264340 5.0438 68.79 -0.2025 -0.0166 0.1858 894.4181 0.110259 -378.799272 -378.792591 -378.791647 -378.829798 26.417 -1463.020291 -1471.270779 -1478.975335 -1368.173560 4312 gdb_4313 c1c(nc[nH]c1=O)N 4.15168 1.890390 1.299620 3.4012 64.45 -0.2171 -0.0258 0.1913 860.3171 0.098849 -394.862572 -394.856049 -394.855105 -394.893049 25.186 -1354.137439 -1361.597894 -1368.709453 -1265.637335 4313 gdb_4314 c1coc(=O)cc1N 3.99157 1.885360 1.281250 6.3082 65.00 -0.2183 -0.0335 0.1849 872.5345 0.097039 -398.665715 -398.659054 -398.658110 -398.696325 25.735 -1391.483010 -1398.857496 -1405.969055 -1303.426554 4314 gdb_4315 c1c(ncoc1=O)N 4.23426 1.910350 1.316690 4.8832 60.77 -0.2316 -0.0423 0.1893 839.1723 0.085375 -414.731149 -414.724490 -414.723546 -414.761903 24.772 -1283.939262 -1290.425823 -1296.944386 -1202.350542 4315 gdb_4316 NC1=NC(=N)OC=C1 3.93756 2.026220 1.338210 5.7651 66.18 -0.2170 -0.0372 0.1797 847.7575 0.097315 -394.821424 -394.814610 -394.813666 -394.852382 25.805 -1328.316699 -1335.594548 -1342.706108 -1240.118426 4316 gdb_4317 NC1=NC(=N)OC=N1 4.17832 2.049720 1.375130 4.0153 61.44 -0.2344 -0.0466 0.1878 815.3772 0.085843 -410.888423 -410.881663 -410.880719 -410.919513 24.661 -1221.755003 -1228.177558 -1234.696121 -1140.016936 4317 gdb_4318 c1c[nH]c(=O)nc1N 3.87398 2.023360 1.329640 6.1149 64.26 -0.2264 -0.0290 0.1974 846.9234 0.098554 -394.862747 -394.856099 -394.855155 -394.893393 25.446 -1354.247253 -1361.629269 -1368.740829 -1265.853198 4318 gdb_4319 c1[nH]c(=O)nc(n1)N 4.11514 2.045350 1.366270 4.4547 59.37 -0.2492 -0.0376 0.2116 814.1378 0.087036 -410.927708 -410.921057 -410.920113 -410.958658 24.241 -1246.406694 -1252.897647 -1259.416211 -1164.580775 4319 gdb_4320 c1coc(=O)nc1N 3.94735 2.041440 1.345560 7.0037 60.37 -0.2482 -0.0444 0.2037 826.7272 0.084898 -414.729823 -414.722901 -414.721956 -414.761310 24.965 -1283.107185 -1289.428711 -1295.946647 -1201.978429 4320 gdb_4321 c1nc(nc(=O)o1)N 4.17518 2.065190 1.381740 5.1669 55.77 -0.2698 -0.0552 0.2146 795.1626 0.073931 -430.795971 -430.789503 -430.788559 -430.826698 23.541 -1176.011479 -1181.728714 -1187.654281 -1100.783190 4321 gdb_4322 [O-]C1=CC(=[NH2+])NC=C1 3.88552 1.860290 1.260960 6.9905 68.16 -0.2073 -0.0043 0.2030 896.7106 0.110101 -378.780318 -378.773503 -378.772559 -378.811015 26.525 -1451.126485 -1459.292887 -1466.997443 -1356.387059 4322 gdb_4323 OC1=CC(=N)NC=N1 4.13508 1.894860 1.299420 4.2799 65.51 -0.2073 -0.0318 0.1755 860.9725 0.098778 -394.831595 -394.825285 -394.824341 -394.861942 24.584 -1334.699093 -1342.293207 -1349.404766 -1246.117412 4323 gdb_4324 OC1=CC(=N)OC=C1 3.99310 1.882010 1.279130 4.9388 66.08 -0.2060 -0.0364 0.1696 872.9604 0.096656 -398.632763 -398.626189 -398.625245 -398.663387 25.356 -1370.805333 -1378.234412 -1385.345972 -1282.757663 4324 gdb_4325 OC1=CC(=N)OC=N1 4.26002 1.907460 1.317530 3.1533 61.66 -0.2249 -0.0494 0.1755 838.6952 0.085659 -414.701504 -414.695267 -414.694323 -414.731915 23.728 -1265.336758 -1272.088127 -1278.606691 -1183.532802 4325 gdb_4326 c1c[nH]c(=O)cc1O 3.92885 1.873770 1.268690 3.1476 63.85 -0.2144 -0.0261 0.1883 872.4547 0.098092 -398.676638 -398.670326 -398.669382 -398.706964 24.743 -1398.337291 -1405.930777 -1413.042336 -1310.102623 4326 gdb_4327 c1c(=O)[nH]cnc1O 4.19008 1.898420 1.306490 3.9220 59.66 -0.2346 -0.0396 0.1950 838.5930 0.086900 -414.741254 -414.735180 -414.734236 -414.771472 23.252 -1290.280241 -1297.133894 -1303.652458 -1208.355176 4327 gdb_4328 c1c(ncoc1=O)O 4.26469 1.918860 1.323410 3.8272 56.02 -0.2532 -0.0591 0.1941 818.0404 0.073577 -434.607643 -434.601583 -434.600639 -434.637950 22.661 -1218.709074 -1224.682960 -1230.608527 -1143.577422 4328 gdb_4329 OC1=NC(=N)NC=N1 4.14742 2.039250 1.367070 3.9910 59.97 -0.2329 -0.0469 0.1860 813.9839 0.087816 -410.899208 -410.893140 -410.892196 -410.929509 22.988 -1228.522687 -1235.379478 -1241.898042 -1146.289516 4329 gdb_4330 OC1=NC(=N)OC=C1 3.95631 2.040600 1.346230 3.7566 61.10 -0.2335 -0.0517 0.1818 825.5774 0.085662 -414.701113 -414.694907 -414.693962 -414.731651 23.540 -1265.091402 -1271.862224 -1278.380160 -1183.367140 4330 gdb_4331 OC1=NC(=N)OC=N1 4.23359 2.048380 1.380460 4.7643 56.50 -0.2563 -0.0654 0.1909 796.2975 0.074080 -430.760003 -430.753921 -430.752977 -430.790489 22.515 -1153.441236 -1159.400689 -1165.326256 -1078.061717 4331 gdb_4332 c1c[nH]c(=O)nc1O 3.89730 2.034760 1.336820 4.5127 59.39 -0.2396 -0.0430 0.1967 825.1048 0.086901 -414.743421 -414.737356 -414.736412 -414.773689 23.199 -1291.640053 -1298.499354 -1305.017917 -1209.746363 4332 gdb_4333 c1[nH]c(=O)nc(n1)O 4.11396 2.062740 1.373880 3.0562 54.46 -0.2708 -0.0559 0.2149 793.4682 0.075559 -430.802260 -430.796394 -430.795449 -430.832457 21.818 -1179.957883 -1186.052878 -1191.977818 -1104.397015 4333 gdb_4334 c1coc(=O)nc1O 3.97439 2.052790 1.353630 4.5691 55.58 -0.2647 -0.0620 0.2027 805.0408 0.073577 -434.607739 -434.601707 -434.600763 -434.638136 22.484 -1218.769315 -1224.760771 -1230.686339 -1143.694138 4334 gdb_4335 c1nc(nc(=O)o1)O 4.18610 2.082490 1.390670 2.4911 50.84 -0.2953 -0.0756 0.2197 774.2143 0.062156 -450.668179 -450.662300 -450.661356 -450.698519 21.293 -1108.091788 -1113.290072 -1118.622644 -1039.358217 4335 gdb_4336 Cc1cccc(c1)C 3.58374 1.760100 1.197920 0.2951 82.66 -0.2298 0.0072 0.2371 1026.6316 0.154648 -310.752381 -310.744258 -310.743314 -310.786957 29.394 -1867.137342 -1878.039056 -1888.115595 -1748.962337 4336 gdb_4337 Cc1cc(cnc1)C 3.69222 1.783470 1.220770 2.5058 78.27 -0.2434 -0.0195 0.2239 997.3598 0.143296 -326.800711 -326.792826 -326.791882 -326.833947 28.254 -1748.860680 -1759.022561 -1768.506105 -1636.222187 4337 gdb_4338 Cc1ccnc(c1)C 3.80438 1.769440 1.226040 2.1870 78.29 -0.2446 -0.0153 0.2293 994.1025 0.143085 -326.803951 -326.796023 -326.795079 -326.837712 28.328 -1750.893810 -1761.028707 -1770.512251 -1638.584759 4338 gdb_4339 Cc1cc(ncn1)C 4.04059 1.784260 1.256870 2.4264 73.66 -0.2443 -0.0311 0.2132 961.1423 0.131409 -342.858741 -342.850970 -342.850026 -342.891926 27.371 -1636.670856 -1646.015093 -1654.905640 -1530.377734 4339 gdb_4340 Cc1cccc(n1)C 3.51111 1.908820 1.255710 1.3584 78.51 -0.2413 -0.0173 0.2240 976.5360 0.142921 -326.805628 -326.797683 -326.796739 -326.839410 28.444 -1751.946142 -1762.070372 -1771.553916 -1639.650269 4340 gdb_4341 Cc1cccc(c1)N 3.64637 1.791040 1.211520 1.4831 80.02 -0.1965 0.0109 0.2074 989.8154 0.144109 -326.803152 -326.795503 -326.794559 -326.835564 29.243 -1750.392430 -1760.702403 -1770.185946 -1637.236869 4341 gdb_4342 Cc1cccc(c1)O 3.67322 1.795680 1.215170 1.5168 75.02 -0.2157 0.0023 0.2179 967.3090 0.131796 -346.681578 -346.674252 -346.673308 -346.713486 27.899 -1686.374589 -1695.998695 -1704.889242 -1579.640328 4342 gdb_4343 Cc1cccc(n1)O 3.61083 1.959390 1.280190 1.1045 71.12 -0.2279 -0.0178 0.2101 916.0034 0.120727 -362.745829 -362.738874 -362.737930 -362.777138 26.364 -1578.088499 -1587.056230 -1595.353781 -1477.355734 4343 gdb_4344 Cc1ccnc(n1)N 3.81693 1.962290 1.307140 0.8568 71.33 -0.2222 -0.0232 0.1990 905.5643 0.121069 -358.922593 -358.915277 -358.914333 -358.954552 27.156 -1528.134390 -1536.874963 -1545.172514 -1427.449316 4344 gdb_4345 Cc1ccnc(c1)O 3.93364 1.812010 1.250140 1.5092 70.79 -0.2306 -0.0147 0.2159 932.8135 0.120752 -362.744169 -362.737136 -362.736192 -362.775979 26.321 -1577.046834 -1585.965619 -1594.263171 -1476.628451 4345 gdb_4346 Cc1ccnc(n1)O 3.88501 1.959660 1.313140 2.2668 66.28 -0.2515 -0.0364 0.2151 885.1670 0.109186 -378.800093 -378.793245 -378.792301 -378.831680 25.171 -1463.535476 -1471.681170 -1479.385725 -1369.354532 4346 gdb_4347 Cc1cncc(n1)C 3.61887 1.926830 1.277200 0.7892 74.63 -0.2389 -0.0432 0.1957 949.4839 0.131177 -342.850759 -342.842997 -342.842053 -342.883810 27.475 -1631.662079 -1641.011964 -1649.902511 -1525.284871 4347 gdb_4348 Cc1cc(cnc1)N 3.76332 1.814080 1.234790 3.1694 75.95 -0.2092 -0.0124 0.1968 960.7660 0.132653 -342.850952 -342.843504 -342.842560 -342.882762 28.114 -1631.783189 -1641.330111 -1650.220658 -1524.627242 4348 gdb_4349 Cc1cncc(n1)N 3.69162 1.969890 1.295870 1.9650 72.54 -0.2188 -0.0322 0.1866 911.6772 0.120805 -358.908156 -358.900909 -358.899965 -358.939632 27.229 -1519.075042 -1527.858913 -1536.156465 -1418.086881 4349 gdb_4350 Cc1cc(cnc1)O 3.79192 1.817900 1.238230 3.5684 71.06 -0.2288 -0.0201 0.2087 938.7820 0.120285 -362.727997 -362.720853 -362.719909 -362.759526 26.775 -1566.898758 -1575.747890 -1584.045442 -1466.304045 4350 gdb_4351 Cc1cncc(n1)O 3.71396 1.981480 1.302510 1.9038 67.54 -0.2410 -0.0431 0.1979 889.2920 0.108809 -378.789050 -378.782215 -378.781271 -378.820240 25.442 -1456.605894 -1464.759746 -1472.464301 -1362.175829 4351 gdb_4352 Cc1ccnc(n1)C 3.73477 1.913440 1.285260 1.7927 73.74 -0.2403 -0.0311 0.2092 945.1175 0.131181 -342.859275 -342.851466 -342.850521 -342.892758 27.465 -1637.005946 -1646.326337 -1655.216257 -1530.899822 4352 gdb_4353 Cc1ncnc(n1)C 3.97280 1.922880 1.316740 0.6644 68.76 -0.2596 -0.0411 0.2185 913.8263 0.119397 -358.915907 -358.908101 -358.907157 -358.950535 26.507 -1523.938864 -1532.371958 -1540.669509 -1424.928612 4353 gdb_4354 Cc1nccc(n1)N 3.79223 1.965440 1.305710 3.1320 71.21 -0.2321 -0.0153 0.2168 905.9927 0.120918 -358.920358 -358.913004 -358.912060 -358.952538 27.235 -1526.731907 -1535.448635 -1543.746186 -1426.185512 4354 gdb_4355 Cc1cc(ccn1)O 3.90327 1.807600 1.244940 2.4831 70.72 -0.2450 -0.0035 0.2415 934.3081 0.120366 -362.734746 -362.727638 -362.726693 -362.766425 26.666 -1571.133816 -1580.005539 -1588.302463 -1470.633230 4355 gdb_4356 Cc1nccc(n1)O 3.81744 1.975750 1.312470 0.9580 66.32 -0.2525 -0.0277 0.2248 883.7117 0.109035 -378.801034 -378.794148 -378.793204 -378.832764 25.282 -1464.125962 -1472.247811 -1479.952366 -1370.034752 4356 gdb_4357 Cc1cc(ncn1)N 4.12567 1.825780 1.276340 3.3770 71.15 -0.2332 -0.0123 0.2209 921.5252 0.121177 -358.919727 -358.912468 -358.911523 -358.951222 27.143 -1526.335949 -1535.112290 -1543.409214 -1425.359711 4357 gdb_4358 Cc1ncnc(n1)N 4.05748 1.978740 1.341140 2.2126 66.22 -0.2494 -0.0269 0.2225 873.0584 0.109155 -374.983398 -374.975892 -374.974948 -375.015801 26.390 -1417.685903 -1425.418069 -1433.122624 -1323.656817 4358 gdb_4359 Cc1cc(ncn1)O 4.17317 1.832120 1.283230 1.1739 66.24 -0.2563 -0.0246 0.2317 899.3134 0.109262 -378.800302 -378.793489 -378.792545 -378.831578 25.189 -1463.666625 -1471.834282 -1479.538838 -1369.290526 4359 gdb_4360 Cc1ncnc(n1)O 4.05907 1.993750 1.348120 2.0282 61.26 -0.2722 -0.0436 0.2286 852.0217 0.097567 -394.858142 -394.851372 -394.850428 -394.890202 24.083 -1351.357574 -1358.663034 -1365.774594 -1263.850817 4360 gdb_4361 c1cc(cc(c1)N)N 3.71545 1.820960 1.224980 1.1655 77.10 -0.1856 0.0209 0.2065 953.5209 0.133618 -342.854042 -342.846856 -342.845912 -342.884791 29.060 -1633.722192 -1643.433521 -1652.324068 -1525.900458 4361 gdb_4362 c1c(cncc1N)N 3.83642 1.845530 1.248970 3.8030 73.36 -0.1955 -0.0018 0.1937 924.4685 0.121973 -358.901236 -358.894179 -358.893235 -358.931929 28.000 -1514.732680 -1523.635778 -1531.933329 -1413.253179 4362 gdb_4363 c1c(ncnc1N)N 4.22297 1.863980 1.295020 3.4247 68.32 -0.2226 0.0029 0.2255 883.1978 0.110928 -374.979651 -374.972839 -374.971895 -375.010171 26.799 -1415.334627 -1423.502284 -1431.206839 -1320.123941 4363 gdb_4364 c1cnc(cc1N)O 4.00567 1.849190 1.266210 2.8080 67.96 -0.2225 0.0013 0.2238 895.1300 0.110300 -378.798322 -378.791746 -378.790802 -378.828682 26.199 -1462.424157 -1470.740534 -1478.445089 -1367.473260 4364 gdb_4365 c1cc(cc(c1)O)N 3.74612 1.824880 1.228530 2.5899 72.22 -0.1957 0.0144 0.2102 931.1849 0.121199 -362.732392 -362.725475 -362.724531 -362.762976 27.797 -1569.656660 -1578.648237 -1586.945788 -1468.468951 4365 gdb_4366 c1cc(nc(c1)O)N 3.68126 2.002390 1.298150 2.1884 68.54 -0.2028 -0.0027 0.2001 878.8866 0.110275 -378.803059 -378.796514 -378.795569 -378.833388 26.177 -1465.396667 -1473.732497 -1481.436425 -1370.426318 4366 gdb_4367 c1c(nc(cn1)N)N 3.76073 2.015890 1.314790 2.0057 70.14 -0.1997 -0.0184 0.1813 874.2788 0.110356 -374.965344 -374.958520 -374.957576 -374.995855 26.987 -1406.356856 -1414.516983 -1422.221538 -1311.140522 4367 gdb_4368 c1c(cncc1O)N 3.86365 1.849990 1.252420 4.3372 68.52 -0.2068 -0.0093 0.1975 902.5925 0.109579 -378.778292 -378.771515 -378.770571 -378.808820 26.680 -1449.855152 -1458.045399 -1465.749955 -1355.009677 4368 gdb_4369 c1c(nc(cn1)O)N 3.78290 2.028660 1.321600 3.2469 65.22 -0.2141 -0.0285 0.1855 851.9335 0.098285 -394.846097 -394.839643 -394.838699 -394.876398 25.301 -1343.799228 -1351.302981 -1358.414540 -1255.188682 4369 gdb_4370 c1nc(nc(n1)N)N 4.14753 2.033500 1.365170 2.2350 63.40 -0.2367 -0.0088 0.2279 833.5178 0.099262 -391.049543 -391.042612 -391.041668 -391.080314 26.005 -1310.588315 -1317.792118 -1324.903677 -1221.912508 4370 gdb_4371 c1cnc(nc1N)O 3.96314 2.009070 1.333880 3.0127 63.59 -0.2290 -0.0137 0.2153 846.5854 0.098916 -394.862027 -394.855607 -394.854662 -394.892336 24.995 -1353.795447 -1361.320535 -1368.431467 -1265.189921 4371 gdb_4372 c1cnc(cc1O)N 3.98789 1.844290 1.262330 2.8964 68.06 -0.2119 0.0018 0.2137 896.4680 0.109993 -378.792238 -378.785593 -378.784648 -378.822652 26.408 -1458.606392 -1466.879471 -1474.583399 -1363.689381 4372 gdb_4373 c1cnc(nc1O)N 3.91717 2.021770 1.334190 1.4989 63.74 -0.2232 -0.0136 0.2096 845.1216 0.098887 -394.864229 -394.857817 -394.856873 -394.894525 25.017 -1355.177222 -1362.707330 -1369.818889 -1266.563538 4373 gdb_4374 c1c(ncnc1O)N 4.26969 1.873290 1.302730 2.1384 63.54 -0.2344 -0.0076 0.2268 860.4022 0.098893 -394.861157 -394.854718 -394.853774 -394.891480 25.046 -1353.249514 -1360.762679 -1367.874239 -1264.652773 4374 gdb_4375 c1nc(nc(n1)O)N 4.21691 2.033930 1.372120 1.3867 58.64 -0.2528 -0.0229 0.2299 813.0326 0.087171 -410.926454 -410.919802 -410.918858 -410.957679 24.015 -1245.619798 -1252.110123 -1258.628687 -1163.966444 4375 gdb_4376 c1cc(cc(c1)O)O 3.77747 1.827930 1.231840 2.2764 67.38 -0.2102 0.0075 0.2176 909.1037 0.108801 -382.610210 -382.603564 -382.602620 -382.640636 26.490 -1505.257294 -1513.530373 -1521.234928 -1410.708003 4376 gdb_4377 c1c(cncc1O)O 3.89359 1.853220 1.255600 4.5157 63.76 -0.2218 -0.0170 0.2049 880.9753 0.097148 -398.654682 -398.648168 -398.647224 -398.685060 25.382 -1384.559703 -1392.026433 -1399.137992 -1296.357665 4377 gdb_4378 c1c(ncnc1O)O 4.31714 1.881560 1.310430 0.2116 58.75 -0.2583 -0.0205 0.2378 838.1371 0.087010 -414.741166 -414.735196 -414.734251 -414.771222 23.050 -1290.225020 -1297.143934 -1303.661870 -1208.198298 4378 gdb_4379 c1cc(nc(c1)O)O 3.70850 2.012370 1.304500 0.4018 63.59 -0.2198 -0.0126 0.2072 856.5485 0.098209 -398.684420 -398.678245 -398.677300 -398.714545 24.477 -1403.220566 -1410.900021 -1418.010953 -1314.859768 4379 gdb_4380 c1c(nc(cn1)O)O 3.80777 2.038920 1.327890 2.6595 60.30 -0.2324 -0.0396 0.1928 830.1282 0.086207 -414.725756 -414.719684 -414.718740 -414.755847 23.565 -1280.555106 -1287.410015 -1293.928578 -1198.550348 4380 gdb_4381 c1cnc(nc1O)O 3.92085 2.038740 1.341300 2.4027 58.71 -0.2486 -0.0273 0.2213 823.7481 0.086941 -414.740464 -414.734501 -414.733557 -414.770508 23.067 -1289.784509 -1296.707815 -1303.226379 -1207.750257 4381 gdb_4382 c1nc(nc(n1)O)O 4.15023 2.067580 1.380060 2.7202 53.79 -0.2810 -0.0412 0.2398 791.4893 0.075665 -430.799201 -430.793428 -430.792483 -430.829182 21.710 -1178.038333 -1184.191687 -1190.116627 -1102.341923 4382 gdb_4383 CC1=CC=CC(=N)O1 3.57049 2.025430 1.302760 3.5777 74.36 -0.2077 -0.0417 0.1660 906.9683 0.119898 -362.707996 -362.700976 -362.700032 -362.739156 26.633 -1554.347951 -1563.274894 -1571.572445 -1453.521687 4383 gdb_4384 Cc1cccc(=O)[nH]1 3.62614 1.935070 1.271730 4.4436 72.35 -0.2108 -0.0340 0.1768 918.3309 0.121013 -362.746621 -362.739691 -362.738747 -362.777708 26.341 -1578.585486 -1587.568905 -1595.866456 -1477.713414 4384 gdb_4385 Cc1cccc(=O)o1 3.61574 2.021220 1.306970 4.5242 68.80 -0.2303 -0.0537 0.1766 888.3413 0.107709 -382.612683 -382.605818 -382.604874 -382.643764 25.633 -1506.809124 -1514.944778 -1522.649333 -1412.670851 4385 gdb_4386 CC1=CC=NC(=N)O1 3.79073 2.039820 1.337160 4.4792 69.53 -0.2281 -0.0624 0.1657 875.7062 0.108157 -378.759480 -378.752514 -378.751570 -378.791003 25.522 -1438.050453 -1446.122101 -1453.826656 -1343.829349 4386 gdb_4387 Cc1ccnc(=O)[nH]1 3.82535 1.951560 1.302770 6.3928 67.53 -0.2336 -0.0533 0.1802 887.4296 0.109187 -378.797983 -378.791124 -378.790180 -378.829245 25.285 -1462.211432 -1470.350223 -1478.054779 -1367.826548 4387 gdb_4388 Cc1ccnc(=O)o1 3.81554 2.032060 1.336880 5.9386 64.09 -0.2565 -0.0733 0.1832 859.0955 0.095683 -398.663579 -398.656725 -398.655781 -398.694980 24.735 -1390.142651 -1397.396027 -1404.507587 -1302.582555 4388 gdb_4389 CC1=CN=CC(=N)O1 3.66874 2.057270 1.328980 1.9357 70.60 -0.2258 -0.0669 0.1589 879.3165 0.108043 -378.747640 -378.740728 -378.739783 -378.778839 25.633 -1430.620746 -1438.726280 -1446.430208 -1336.196329 4389 gdb_4390 Cc1cncc(=O)[nH]1 3.72437 1.959970 1.294530 4.5409 68.80 -0.2259 -0.0564 0.1696 891.1494 0.109109 -378.788208 -378.781404 -378.780460 -378.819209 25.406 -1456.077531 -1464.250836 -1471.955391 -1361.528868 4390 gdb_4391 Cc1cncc(=O)o1 3.70029 2.051570 1.330710 3.5539 65.20 -0.2475 -0.0785 0.1690 861.3318 0.095786 -398.652570 -398.645822 -398.644878 -398.683605 24.702 -1383.234404 -1390.554296 -1397.665856 -1295.444640 4391 gdb_4392 CC1=NC=CC(=N)O1 3.75295 2.043790 1.334130 2.0261 68.95 -0.2330 -0.0517 0.1813 875.8716 0.108215 -378.768194 -378.761256 -378.760312 -378.799439 25.623 -1443.518566 -1451.607785 -1459.312340 -1349.123015 4392 gdb_4393 Cc1[nH]c(=O)ccn1 3.82378 1.951130 1.302400 2.9030 67.05 -0.2393 -0.0436 0.1957 886.7301 0.109370 -378.804460 -378.797624 -378.796680 -378.835686 25.237 -1466.275807 -1474.429032 -1482.133587 -1371.868333 4393 gdb_4394 Cc1nccc(=O)o1 3.80502 2.038720 1.338450 2.6193 63.47 -0.2595 -0.0644 0.1951 857.3515 0.095999 -398.671855 -398.665060 -398.664115 -398.703045 24.647 -1395.335915 -1402.626315 -1409.737247 -1307.643415 4394 gdb_4395 CC1=NC=NC(=N)N1 4.00960 1.973920 1.333730 3.3353 67.61 -0.2314 -0.0535 0.1779 874.2036 0.109913 -374.958329 -374.951364 -374.950420 -374.990005 25.223 -1401.954880 -1410.026528 -1417.731084 -1307.469595 4395 gdb_4396 CC1=NC=NC(=N)O1 3.98662 2.063770 1.371360 2.5544 63.81 -0.2565 -0.0727 0.1839 844.4523 0.096582 -394.822731 -394.815855 -394.814911 -394.854306 24.470 -1329.136853 -1336.375797 -1343.487356 -1241.325754 4396 gdb_4397 Cc1[nH]c(=O)ncn1 4.03682 1.971670 1.335700 5.1295 62.01 -0.2644 -0.0631 0.2012 855.8893 0.097557 -394.858933 -394.852141 -394.851197 -394.890448 24.213 -1351.853934 -1359.145588 -1366.257148 -1264.005184 4397 gdb_4398 Cc1ncnc(=O)o1 4.01835 2.054400 1.370930 4.1879 58.54 -0.2875 -0.0845 0.2030 828.0192 0.084058 -414.725565 -414.718778 -414.717834 -414.757099 23.722 -1280.435252 -1286.841491 -1293.360055 -1199.335989 4398 gdb_4399 NC1=CC=CC(=N)O1 3.63060 2.072120 1.320440 4.6664 72.29 -0.1890 -0.0253 0.1637 871.2372 0.108979 -378.762269 -378.755450 -378.754506 -378.793013 26.665 -1439.800575 -1447.964467 -1455.669023 -1345.090642 4399 gdb_4400 c1cc([nH]c(=O)c1)N 3.69947 1.967970 1.286360 5.4369 69.66 -0.1962 -0.0199 0.1763 883.6522 0.110093 -378.797737 -378.791025 -378.790081 -378.828331 26.328 -1462.057064 -1470.288100 -1477.992655 -1367.253005 4400 gdb_4401 c1cc(oc(=O)c1)N 3.68695 2.061430 1.323070 5.2785 66.87 -0.2055 -0.0358 0.1697 853.2152 0.096748 -398.669423 -398.662740 -398.661796 -398.700053 25.797 -1393.809813 -1401.170494 -1408.282053 -1305.765908 4401 gdb_4402 NC1=CC=NC(=N)O1 3.85757 2.094680 1.358030 5.5615 67.38 -0.2093 -0.0388 0.1705 838.3976 0.097308 -394.819540 -394.812733 -394.811789 -394.850552 25.679 -1327.134472 -1334.416714 -1341.528273 -1238.970085 4402 gdb_4403 c1cnc(=O)[nH]c1N 3.91048 1.988530 1.319250 7.6746 64.84 -0.2189 -0.0330 0.1858 851.6643 0.098319 -394.852842 -394.846222 -394.845278 -394.883467 25.395 -1348.031777 -1355.431363 -1362.542922 -1259.624544 4403 gdb_4404 c1cnc(=O)oc1N 3.89610 2.068040 1.351110 7.2508 61.96 -0.2309 -0.0483 0.1826 824.6886 0.084475 -414.725922 -414.718996 -414.718051 -414.757104 25.267 -1280.659273 -1286.978288 -1293.496224 -1199.339126 4404 gdb_4405 NC1=CN=CC(=N)O1 3.71692 2.103650 1.344650 4.8451 69.03 -0.2039 -0.0493 0.1546 844.1692 0.097013 -394.804084 -394.797368 -394.796424 -394.834823 25.707 -1317.435693 -1324.775038 -1331.886597 -1229.099996 4405 gdb_4406 c1c([nH]c(=O)cn1)N 3.79620 1.996760 1.310370 5.7156 66.55 -0.2095 -0.0439 0.1656 856.2540 0.098145 -394.838866 -394.832277 -394.831333 -394.869409 25.365 -1339.261711 -1346.680750 -1353.792309 -1250.803022 4406 gdb_4407 c1c(oc(=O)cn1)N 3.77147 2.097490 1.348710 5.0101 63.97 -0.2187 -0.0617 0.1570 825.6606 0.084700 -414.708686 -414.702104 -414.701160 -414.739290 24.898 -1269.843528 -1276.378406 -1282.896970 -1188.160681 4407 gdb_4408 NC1=NC=CC(=N)O1 3.84252 2.094310 1.356090 3.5932 66.47 -0.2136 -0.0313 0.1823 838.3941 0.097650 -394.829842 -394.823152 -394.822207 -394.860545 25.519 -1333.599070 -1340.954730 -1348.065662 -1245.240782 4408 gdb_4409 c1cnc([nH]c1=O)N 3.92762 1.987510 1.320970 4.1555 64.29 -0.2228 -0.0267 0.1962 850.3717 0.098847 -394.862770 -394.856282 -394.855338 -394.893227 25.039 -1354.261686 -1361.744103 -1368.855663 -1265.749031 4409 gdb_4410 c1cnc(oc1=O)N 3.90647 2.083770 1.359100 3.7414 61.07 -0.2321 -0.0429 0.1892 820.2504 0.085250 -414.735888 -414.729180 -414.728235 -414.766747 24.728 -1286.913027 -1293.368840 -1299.886776 -1205.390196 4410 gdb_4411 NC1=NC=NC(=N)O1 4.08546 2.122090 1.396640 4.0922 61.33 -0.2382 -0.0452 0.1930 805.6176 0.086069 -410.889922 -410.883181 -410.882237 -410.921079 24.366 -1222.695639 -1229.130116 -1235.648680 -1140.999615 4411 gdb_4412 c1nc([nH]c(=O)n1)N 4.15302 2.013440 1.356550 6.6580 59.32 -0.2506 -0.0389 0.2117 818.4116 0.086949 -410.920972 -410.914460 -410.913516 -410.951614 24.215 -1242.179793 -1248.757970 -1255.276534 -1160.160602 4412 gdb_4413 c1nc(oc(=O)n1)N 4.12763 2.100240 1.391970 5.7828 56.11 -0.2653 -0.0577 0.2076 790.9731 0.073619 -430.794203 -430.787629 -430.786685 -430.825104 23.632 -1174.902043 -1180.552762 -1186.478329 -1099.782941 4413 gdb_4414 OC1=CC=CC(=N)O1 3.65711 2.077840 1.325020 2.4483 66.98 -0.2028 -0.0353 0.1675 850.4180 0.096678 -398.640469 -398.633963 -398.633018 -398.671030 25.177 -1375.640918 -1383.112667 -1390.223599 -1287.553714 4414 gdb_4415 c1cc([nH]c(=O)c1)O 3.72368 1.981420 1.293260 5.2097 64.49 -0.2076 -0.0256 0.1820 861.4221 0.097751 -398.676693 -398.670299 -398.669355 -398.707079 24.944 -1398.371804 -1405.913834 -1413.025394 -1310.174786 4415 gdb_4416 c1cc(oc(=O)c1)O 3.71457 2.065160 1.327260 3.0826 61.64 -0.2223 -0.0481 0.1742 832.8449 0.084628 -418.547386 -418.541089 -418.540145 -418.577799 24.073 -1329.501436 -1336.215782 -1342.734346 -1248.058925 4416 gdb_4417 OC1=CC=NC(=N)O1 3.88190 2.100830 1.363130 3.0659 62.28 -0.2261 -0.0534 0.1727 818.0857 0.085329 -414.696069 -414.689769 -414.688824 -414.726735 23.719 -1261.926247 -1268.638083 -1275.156019 -1180.282306 4417 gdb_4418 c1cnc(=O)oc1O 3.92480 2.064370 1.352820 4.5991 57.19 -0.2507 -0.0655 0.1852 806.1477 0.072646 -434.601830 -434.595533 -434.594589 -434.632442 23.235 -1215.061364 -1220.886530 -1226.812098 -1140.121102 4418 gdb_4419 OC1=CN=CC(=N)N1 3.78204 2.018410 1.316050 3.0597 66.92 -0.1999 -0.0412 0.1587 852.7141 0.098025 -394.814053 -394.807590 -394.806646 -394.844522 25.079 -1323.691330 -1331.189435 -1338.300994 -1235.186206 4419 gdb_4420 OC1=CN=CC(=N)O1 3.74171 2.110110 1.349220 3.2575 63.57 -0.2193 -0.0600 0.1593 823.6715 0.084652 -414.680883 -414.674458 -414.673514 -414.711457 24.270 -1252.396895 -1259.030293 -1265.548856 -1170.695223 4420 gdb_4421 c1c(oc(=O)cn1)O 3.79611 2.102390 1.353040 2.6672 58.59 -0.2374 -0.0750 0.1625 805.6569 0.072551 -434.584985 -434.578796 -434.577852 -434.615363 23.168 -1204.490975 -1210.383912 -1216.309480 -1129.403876 4421 gdb_4422 OC1=NC=CC(=N)N1 3.92046 2.011680 1.329490 1.7429 64.83 -0.2128 -0.0263 0.1865 846.3707 0.099205 -394.841304 -394.835080 -394.834136 -394.871600 24.226 -1340.791578 -1348.439657 -1355.551217 -1252.177894 4422 gdb_4423 OC1=NC=CC(=N)O1 3.90408 2.095040 1.363400 2.4227 61.38 -0.2308 -0.0440 0.1868 818.2583 0.085896 -414.706337 -414.700173 -414.699229 -414.736709 23.408 -1268.369509 -1275.166686 -1281.685250 -1186.541080 4423 gdb_4424 c1cnc(oc1=O)O 3.97092 2.081460 1.365630 3.6725 56.03 -0.2546 -0.0585 0.1960 800.8920 0.073679 -434.610401 -434.604380 -434.603436 -434.640687 22.453 -1220.439744 -1226.438103 -1232.363670 -1145.294914 4424 gdb_4425 OC1=NC=NC(=N)N1 4.15642 2.030380 1.364050 3.2243 60.05 -0.2345 -0.0423 0.1922 814.8301 0.087606 -410.900176 -410.894074 -410.893130 -410.930527 23.053 -1229.130116 -1235.965572 -1242.484135 -1146.928320 4425 gdb_4426 OC1=NC=NC(=N)O1 4.15220 2.118930 1.402970 3.3327 56.49 -0.2575 -0.0628 0.1946 786.7154 0.074431 -430.762817 -430.756789 -430.755845 -430.793321 22.121 -1155.207046 -1161.200384 -1167.125952 -1079.838823 4426 gdb_4427 OC1=NC=NC(=O)O1 4.31151 1.640450 1.188320 3.3080 53.26 -0.2816 -0.0809 0.2007 883.6845 0.060514 -450.668952 -450.661901 -450.660957 -450.701640 23.542 -1108.576852 -1113.039696 -1118.372268 -1041.316673 4427 gdb_4428 Cc1c([nH]c(=O)[nH]1)C 3.45482 1.799200 1.200760 4.2163 68.63 -0.1832 0.0473 0.2305 980.0706 0.130893 -379.998997 -379.990711 -379.989767 -380.031366 30.098 -1588.006906 -1597.027348 -1605.917895 -1480.945713 4428 gdb_4429 CC1=C(C)OC(=N)N1 3.41620 1.861830 1.223420 3.8575 70.21 -0.1827 0.0392 0.2219 973.5649 0.129958 -379.964412 -379.956020 -379.955076 -379.997196 30.130 -1566.304507 -1575.258433 -1584.148981 -1459.503730 4429 gdb_4430 CC1=C(C)OC(=N)O1 3.38926 1.933840 1.250460 4.3565 65.87 -0.2097 0.0270 0.2367 945.7439 0.118015 -399.837637 -399.829883 -399.828939 -399.869566 28.208 -1499.022992 -1507.488716 -1515.786268 -1398.423259 4430 gdb_4431 Cc1c(oc(=O)[nH]1)C 3.44007 1.864530 1.227640 5.1495 64.65 -0.2052 0.0328 0.2380 952.2815 0.118490 -399.873418 -399.865485 -399.864540 -399.905521 28.587 -1521.475892 -1529.829291 -1538.126215 -1420.985345 4431 gdb_4432 Cc1c(oc(=O)o1)C 3.41118 1.937690 1.255050 5.2013 60.67 -0.2310 0.0198 0.2508 925.1570 0.106176 -419.746827 -419.739287 -419.738343 -419.778632 26.965 -1454.309838 -1462.021296 -1469.725852 -1360.369859 4432 gdb_4433 Cc1c([nH]c(=O)[nH]1)N 3.52735 1.813090 1.211870 4.9204 64.81 -0.1762 0.0529 0.2291 950.1321 0.119893 -396.041859 -396.033672 -396.032728 -396.074053 29.861 -1466.299025 -1474.492410 -1482.789962 -1365.505392 4433 gdb_4434 Cc1c([nH]c(=O)o1)N 3.49496 1.886020 1.239330 5.6601 61.02 -0.1962 0.0411 0.2373 922.1120 0.107639 -415.916309 -415.908557 -415.907613 -415.948135 28.233 -1399.786209 -1407.364008 -1415.068563 -1305.499217 4434 gdb_4435 CC1=C(N)OC(=N)N1 3.53263 1.860120 1.235980 3.0870 66.24 -0.1841 0.0387 0.2228 944.0152 0.119235 -396.010767 -396.002648 -396.001704 -396.043053 29.684 -1446.788515 -1455.024571 -1463.322123 -1346.052613 4435 gdb_4436 CC1=C(N)OC(=N)O1 3.49553 1.934060 1.263410 4.1106 62.02 -0.2114 0.0259 0.2372 916.3842 0.107142 -415.883331 -415.875765 -415.874820 -415.914991 27.845 -1379.092217 -1386.786732 -1394.490660 -1284.701058 4436 gdb_4437 Cc1c(oc(=O)[nH]1)N 3.56082 1.862330 1.240380 4.1842 60.71 -0.2073 0.0320 0.2393 922.6962 0.107663 -415.919852 -415.912126 -415.911182 -415.951648 28.180 -1402.009473 -1409.603587 -1417.308143 -1307.703656 4437 gdb_4438 Cc1c(oc(=O)o1)N 3.52234 1.936580 1.267980 4.6292 56.85 -0.2336 0.0184 0.2520 895.8657 0.095263 -435.792697 -435.785333 -435.784389 -435.824246 26.628 -1334.489505 -1341.422224 -1348.533784 -1246.766257 4438 gdb_4439 CC1=C(O)NC(=N)O1 3.52008 1.884810 1.242070 3.0933 62.47 -0.1890 0.0390 0.2279 921.4255 0.106744 -415.882519 -415.874793 -415.873848 -415.914214 28.535 -1378.582680 -1386.176794 -1393.880722 -1284.213484 4439 gdb_4440 Cc1c([nH]c(=O)[nH]1)O 3.59257 1.810180 1.217230 3.7422 60.74 -0.1856 0.0445 0.2301 928.9915 0.107062 -415.918064 -415.910047 -415.909103 -415.950091 29.034 -1400.887487 -1408.298996 -1416.003551 -1306.726624 4440 gdb_4441 CC1=C(O)OC(=N)O1 3.50842 1.957460 1.268740 3.7274 58.24 -0.2077 0.0364 0.2441 894.7195 0.094399 -435.757674 -435.750215 -435.749271 -435.789288 27.040 -1312.512257 -1319.385363 -1326.496923 -1224.829797 4441 gdb_4442 Cc1c(oc(=O)[nH]1)O 3.57587 1.884100 1.244720 3.7963 56.86 -0.1980 0.0458 0.2438 901.4069 0.094678 -435.795216 -435.787395 -435.786451 -435.827306 27.623 -1336.070200 -1342.716148 -1349.827707 -1248.686434 4442 gdb_4443 c1(c([nH]c(=O)[nH]1)N)N 3.66246 1.811820 1.224480 4.2733 61.00 -0.1741 0.0586 0.2326 919.4747 0.109297 -412.086418 -412.078570 -412.077626 -412.118111 29.287 -1345.656027 -1353.172958 -1360.877513 -1250.925386 4443 gdb_4444 NC1=C(N)OC(=N)N1 3.59914 1.884260 1.249730 3.6793 62.61 -0.1779 0.0516 0.2294 912.1272 0.109143 -412.055091 -412.047561 -412.046617 -412.086404 28.776 -1325.998053 -1333.714531 -1341.419087 -1231.028958 4444 gdb_4445 NC1=C(N)OC(=N)O1 3.58365 1.954840 1.276360 4.2697 58.62 -0.1952 0.0443 0.2395 885.3910 0.096587 -431.928510 -431.921244 -431.920300 -431.959721 27.376 -1258.838275 -1265.831863 -1272.943422 -1170.542738 4445 gdb_4446 c1(c(oc(=O)[nH]1)N)N 3.63596 1.883120 1.252950 4.7883 57.18 -0.1949 0.0443 0.2392 891.6192 0.097209 -431.964054 -431.956689 -431.955744 -431.995313 27.581 -1281.142455 -1288.073919 -1295.184851 -1192.877039 4446 gdb_4447 c1(c(oc(=O)o1)N)N 3.60802 1.958970 1.280920 5.2260 53.51 -0.2102 0.0380 0.2482 864.9687 0.084719 -451.838037 -451.830983 -451.830039 -451.869106 26.194 -1214.336592 -1220.574658 -1227.093222 -1132.689513 4447 gdb_4448 c1(c([nH]c(=O)[nH]1)O)N 3.64130 1.831710 1.229160 4.5532 56.94 -0.1789 0.0461 0.2251 898.6122 0.096363 -431.960013 -431.952291 -431.951346 -431.991595 28.526 -1278.606691 -1285.314135 -1292.425067 -1190.543960 4448 gdb_4449 c1(c([nH]c(=O)o1)O)N 3.70026 1.887860 1.258580 4.5218 52.89 -0.2005 0.0450 0.2456 870.0679 0.084720 -451.841066 -451.833928 -451.832984 -451.872205 26.547 -1216.237316 -1222.422673 -1228.941236 -1134.634163 4449 gdb_4450 NC1=C(O)OC(=N)N1 3.59558 1.904530 1.254780 3.5804 58.36 -0.1787 0.0478 0.2266 891.2549 0.096153 -431.927149 -431.919633 -431.918689 -431.958557 28.094 -1257.984235 -1264.820946 -1271.932505 -1169.812318 4450 gdb_4451 NC1=C(O)OC(=N)O1 3.54503 1.979550 1.279860 2.6630 54.43 -0.2067 0.0412 0.2480 866.3575 0.083302 -451.801770 -451.794347 -451.793403 -451.833462 26.880 -1191.578723 -1197.585239 -1204.103802 -1110.322582 4451 gdb_4452 c1(c(oc(=O)[nH]1)O)N 3.60408 1.902770 1.253730 4.1263 52.32 -0.1962 0.0461 0.2423 873.6376 0.083364 -451.837298 -451.829277 -451.828333 -451.870731 27.537 -1213.872862 -1219.504128 -1226.022692 -1133.709215 4452 gdb_4453 c1(c(oc(=O)o1)O)N 3.57140 1.983280 1.284100 3.2353 49.38 -0.2232 0.0340 0.2573 846.1286 0.071492 -471.711417 -471.704208 -471.703264 -471.743015 25.652 -1147.152340 -1152.404591 -1158.330158 -1072.574778 4453 gdb_4454 c1(c([nH]c(=O)[nH]1)O)O 3.68690 1.841040 1.233590 4.2061 52.55 -0.1812 0.0372 0.2184 877.0706 0.083785 -451.835525 -451.827995 -451.827051 -451.866952 27.669 -1212.760289 -1218.699662 -1225.218225 -1131.337859 4454 gdb_4455 Cc1cc([nH]c1C)N 3.47785 1.677300 1.152300 1.4567 77.05 -0.1709 0.0581 0.2290 1051.7221 0.153964 -344.029965 -344.020897 -344.019952 -344.063644 32.605 -1743.772837 -1754.080300 -1764.156212 -1624.418743 4455 gdb_4456 Cc1cc(oc1C)N 3.47908 1.747250 1.181860 1.3325 73.53 -0.1733 0.0465 0.2198 1017.9641 0.141659 -363.905498 -363.896893 -363.895949 -363.938300 31.278 -1677.939613 -1687.649060 -1697.132603 -1564.772758 4456 gdb_4457 Cc1cc([nH]c1C)O 3.49216 1.692720 1.156460 0.7328 72.47 -0.1708 0.0656 0.2364 1025.3624 0.141382 -363.908786 -363.899956 -363.899012 -363.942002 31.893 -1680.002863 -1689.571120 -1699.054664 -1567.095796 4457 gdb_4458 Cc1c(oc(n1)N)C 3.45027 1.843810 1.221310 1.6848 68.94 -0.1935 0.0377 0.2312 978.8623 0.130700 -379.976720 -379.968525 -379.967580 -380.008978 29.895 -1574.027888 -1583.105433 -1591.995353 -1466.897041 4458 gdb_4459 Cc1c(nc([nH]1)O)C 3.48581 1.784960 1.198040 2.0457 68.11 -0.1898 0.0558 0.2456 984.6806 0.130761 -379.981435 -379.973197 -379.972253 -380.013840 30.040 -1576.986593 -1586.037155 -1594.927703 -1469.947990 4459 gdb_4460 Cc1c(oc(n1)O)C 3.46944 1.854270 1.226830 0.8493 64.20 -0.2090 0.0323 0.2413 955.7602 0.118567 -399.854497 -399.846661 -399.845717 -399.886521 28.383 -1509.602794 -1518.017062 -1526.314614 -1409.062674 4460 gdb_4461 Cc1c(cc([nH]1)N)N 3.59985 1.677770 1.162240 1.2195 73.17 -0.1645 0.0573 0.2218 1020.8803 0.143051 -360.073210 -360.064202 -360.063258 -360.106823 32.366 -1622.305293 -1631.761226 -1641.244769 -1509.287157 4461 gdb_4462 Cc1c(cc(o1)N)N 3.52808 1.770130 1.191260 2.3044 70.03 -0.1627 0.0520 0.2147 986.6914 0.130776 -379.949118 -379.940642 -379.939698 -379.981676 31.093 -1556.707384 -1565.608600 -1574.499147 -1449.764791 4462 gdb_4463 Cc1c(cc([nH]1)O)N 3.56751 1.707800 1.165640 1.1426 68.88 -0.1579 0.0715 0.2295 994.1751 0.130363 -379.952009 -379.943238 -379.942293 -379.984810 31.852 -1558.521513 -1567.237613 -1576.127533 -1451.731404 4463 gdb_4464 Cc1c(nc(o1)N)N 3.49111 1.874460 1.232320 0.7336 65.51 -0.1742 0.0420 0.2162 947.7313 0.119851 -396.023404 -396.015273 -396.014329 -396.055627 29.701 -1454.718347 -1462.946872 -1471.244424 -1353.942911 4464 gdb_4465 Cc1c(nc([nH]1)O)N 3.57062 1.801180 1.209140 1.6956 64.48 -0.1698 0.0576 0.2275 953.6595 0.119841 -396.027821 -396.019584 -396.018640 -396.060207 29.908 -1457.490054 -1465.652064 -1473.949615 -1356.816903 4465 gdb_4466 Cc1c(nc(o1)O)N 3.51206 1.884970 1.237930 1.6247 60.81 -0.1858 0.0378 0.2235 924.8256 0.107684 -415.900900 -415.893118 -415.892174 -415.932912 28.218 -1390.116923 -1397.675896 -1405.380452 -1295.946647 4466 gdb_4467 Cc1cc([nH]c1N)O 3.59321 1.694950 1.167180 0.4033 67.99 -0.1719 0.0677 0.2396 995.8641 0.130622 -379.953488 -379.944877 -379.943933 -379.986192 31.502 -1559.449599 -1568.266100 -1577.156648 -1452.598621 4467 gdb_4468 Cc1c([nH]c(n1)O)N 3.56682 1.791280 1.209080 1.5972 63.63 -0.1913 0.0569 0.2482 955.3185 0.119863 -396.025559 -396.017437 -396.016493 -396.057840 29.708 -1456.070629 -1464.304802 -1472.602353 -1355.331589 4468 gdb_4469 Cc1cc(oc1N)N 3.59938 1.746410 1.193850 1.8550 69.54 -0.1748 0.0455 0.2204 988.2302 0.130878 -379.951584 -379.943241 -379.942297 -379.983880 30.899 -1558.254822 -1567.239496 -1576.130043 -1451.147820 4469 gdb_4470 Cc1c(oc(n1)N)N 3.55778 1.844750 1.233670 2.6026 65.04 -0.1953 0.0367 0.2320 949.2501 0.119853 -396.022259 -396.014302 -396.013357 -396.054099 29.562 -1453.999849 -1462.337561 -1470.634485 -1352.984078 4470 gdb_4471 Cc1cc(oc1N)O 3.61567 1.754240 1.197550 1.8720 64.71 -0.1876 0.0410 0.2285 964.5611 0.118333 -399.829792 -399.821686 -399.820742 -399.861860 29.877 -1494.100184 -1502.345025 -1510.642576 -1393.587675 4471 gdb_4472 Cc1c(oc(n1)O)N 3.57602 1.851860 1.237580 3.6785 60.34 -0.2118 0.0292 0.2410 927.0817 0.107329 -415.896971 -415.889255 -415.888311 -415.928671 28.362 -1387.651440 -1395.251829 -1402.956384 -1293.285381 4472 gdb_4473 Cc1c(cc([nH]1)N)O 3.62868 1.689150 1.166280 1.9917 69.30 -0.1652 0.0553 0.2205 998.4169 0.130261 -379.952369 -379.943400 -379.942456 -379.986073 31.713 -1558.747416 -1567.339269 -1576.229817 -1452.523948 4473 gdb_4474 Cc1c(cc(o1)N)O 3.58901 1.769360 1.195660 2.3981 65.96 -0.1688 0.0469 0.2157 965.0547 0.118007 -399.826876 -399.818425 -399.817481 -399.859562 30.328 -1492.270368 -1500.298718 -1508.596269 -1392.145659 4474 gdb_4475 Cc1c(cc([nH]1)O)O 3.63877 1.706180 1.170100 1.7887 64.74 -0.1637 0.0669 0.2306 972.2789 0.117515 -399.830898 -399.822059 -399.821115 -399.864518 31.124 -1494.794209 -1502.579086 -1510.876637 -1395.255594 4475 gdb_4476 Cc1c(nc([nH]1)N)O 3.59225 1.797310 1.209870 2.9387 65.35 -0.1709 0.0497 0.2206 956.3077 0.119864 -396.027919 -396.019748 -396.018804 -396.060008 29.967 -1457.551550 -1465.754975 -1474.052526 -1356.692028 4476 gdb_4477 Cc1c(nc(o1)N)O 3.54077 1.880410 1.239040 2.0378 61.55 -0.1843 0.0368 0.2211 925.6820 0.107610 -415.903644 -415.895895 -415.894951 -415.935334 28.514 -1391.838807 -1399.418489 -1407.123044 -1297.466474 4477 gdb_4478 Cc1c(nc([nH]1)O)O 3.61312 1.811450 1.215700 1.6176 60.53 -0.1780 0.0565 0.2345 931.3790 0.107576 -415.909020 -415.901174 -415.900230 -415.940818 28.797 -1395.212296 -1402.731109 -1410.435664 -1300.907733 4478 gdb_4479 Cc1c(nc(o1)O)O 3.56561 1.889360 1.244570 1.1138 56.88 -0.1979 0.0318 0.2297 903.0220 0.095405 -435.780618 -435.773197 -435.772253 -435.812120 27.032 -1326.909824 -1333.806775 -1340.918335 -1239.157083 4479 gdb_4480 Cc1cc([nH]c1O)N 3.62774 1.687640 1.166420 0.6403 68.38 -0.1666 0.0608 0.2275 1000.8816 0.130196 -379.952436 -379.943471 -379.942527 -379.986558 31.609 -1558.789459 -1567.383823 -1576.274370 -1452.828290 4480 gdb_4481 Cc1cc([nH]c1O)O 3.64466 1.700120 1.171490 1.3035 64.06 -0.1706 0.0627 0.2333 974.2079 0.117622 -399.829858 -399.821265 -399.820321 -399.862572 30.920 -1494.141600 -1502.080843 -1510.378395 -1394.034461 4481 gdb_4482 Cc1c([nH]c(n1)O)O 3.60457 1.799730 1.213490 2.0319 59.97 -0.1903 0.0534 0.2438 933.7404 0.106961 -415.901171 -415.893143 -415.892199 -415.933335 29.018 -1390.286978 -1397.691584 -1405.396139 -1296.212083 4482 gdb_4483 Cc1cc(oc1O)N 3.65653 1.739030 1.194830 1.8198 64.93 -0.1853 0.0384 0.2237 971.3419 0.117992 -399.828048 -399.819631 -399.818687 -399.860879 30.028 -1493.005808 -1501.055494 -1509.353045 -1392.972089 4483 gdb_4484 Cc1cc([nH]c1C)C 3.44773 1.656930 1.142940 1.7494 81.14 -0.1812 0.0517 0.2330 1086.5324 0.164733 -327.985786 -327.976512 -327.975568 -328.020156 32.913 -1864.654289 -1875.721665 -1886.391200 -1739.356429 4484 gdb_4485 Cc1cc(oc1C)C 3.45687 1.712710 1.170230 0.3628 76.96 -0.1968 0.0313 0.2280 1054.9627 0.152466 -347.859515 -347.850706 -347.849762 -347.892842 31.413 -1797.689038 -1808.159653 -1818.236193 -1678.474251 4485 gdb_4486 Cc1cc([nH]c1N)C 3.54441 1.660510 1.153890 0.9041 76.66 -0.1827 0.0561 0.2388 1056.6023 0.153985 -344.030871 -344.021793 -344.020849 -344.064632 32.488 -1744.341361 -1754.642548 -1764.719088 -1625.038722 4486 gdb_4487 Cc1cc(oc1N)C 3.57696 1.712760 1.182500 0.8191 72.94 -0.1991 0.0300 0.2291 1024.8989 0.141536 -363.905496 -363.896818 -363.895874 -363.938725 31.077 -1677.938358 -1687.601997 -1697.085540 -1565.039449 4487 gdb_4488 Cc1cc([nH]c1O)C 3.59106 1.672860 1.157650 0.6448 72.90 -0.1696 0.0600 0.2296 1034.0912 0.141152 -363.908814 -363.899815 -363.898871 -363.942672 31.927 -1680.020433 -1689.482641 -1698.966185 -1567.516227 4488 gdb_4489 Cc1cc(c([nH]1)C)N 3.56746 1.659230 1.153020 1.4918 77.39 -0.1697 0.0517 0.2213 1055.0817 0.153892 -344.028968 -344.019823 -344.018879 -344.062837 32.674 -1743.147211 -1753.406356 -1763.482895 -1623.912343 4489 gdb_4490 Cc1cc(c(o1)C)N 3.51144 1.733350 1.179600 1.3324 73.59 -0.1791 0.0345 0.2136 1023.4238 0.141601 -363.902896 -363.894235 -363.893291 -363.935925 31.200 -1676.306835 -1685.981141 -1695.464685 -1563.282424 4490 gdb_4491 Cc1cc(c(o1)N)N 3.66207 1.729610 1.193140 1.0518 69.62 -0.1793 0.0339 0.2132 992.4603 0.131229 -379.950489 -379.942295 -379.941351 -379.982627 30.549 -1557.567699 -1566.645872 -1575.536420 -1450.361552 4491 gdb_4492 Cc1cc(c([nH]1)O)N 3.67844 1.679460 1.167410 1.1412 69.19 -0.1640 0.0547 0.2188 1002.9606 0.130441 -379.950357 -379.941679 -379.940735 -379.983116 31.595 -1557.484868 -1566.259326 -1575.149874 -1450.668404 4492 gdb_4493 Cc1cc(c(o1)O)N 3.69240 1.739220 1.197240 0.3784 65.47 -0.1785 0.0344 0.2129 971.8001 0.118336 -399.825042 -399.816864 -399.815920 -399.857266 29.841 -1491.119516 -1499.319176 -1507.616728 -1390.704899 4493 gdb_4494 Cc1cc(c([nH]1)C)O 3.59632 1.670210 1.156970 1.6954 73.46 -0.1712 0.0496 0.2208 1032.4879 0.141147 -363.908160 -363.899089 -363.898145 -363.941976 32.008 -1679.610042 -1689.027070 -1698.510613 -1567.079481 4494 gdb_4495 Cc1cc(c(o1)C)O 3.57403 1.732570 1.184100 1.6780 69.55 -0.1875 0.0286 0.2160 1001.5769 0.128804 -383.780570 -383.771921 -383.770977 -383.813824 30.426 -1611.817107 -1620.610391 -1629.500938 -1505.671450 4495 gdb_4496 Cc1cc(c([nH]1)N)O 3.64267 1.684090 1.167120 0.8037 68.84 -0.1731 0.0542 0.2273 1003.1941 0.130511 -379.952367 -379.943554 -379.942609 -379.985664 31.500 -1558.746161 -1567.435906 -1576.325826 -1452.267297 4496 gdb_4497 Cc1cc(c(o1)N)O 3.70821 1.733260 1.195790 0.8152 66.09 -0.1738 0.0369 0.2107 971.5680 0.118104 -399.823894 -399.815554 -399.814609 -399.856472 30.002 -1490.399136 -1498.497140 -1506.794064 -1390.206656 4497 gdb_4498 Cc1cc(c([nH]1)O)O 3.77509 1.677250 1.172750 1.2954 64.97 -0.1677 0.0576 0.2253 980.3750 0.118091 -399.828661 -399.820309 -399.819365 -399.860964 30.592 -1493.390471 -1501.480945 -1509.778496 -1393.025427 4498 gdb_4499 Cc1c(oc(n1)C)C 3.42617 1.799830 1.206490 1.4563 72.50 -0.2156 0.0177 0.2333 1016.8696 0.141139 -363.925802 -363.917209 -363.916264 -363.958937 30.221 -1690.680556 -1700.397533 -1709.880449 -1577.722661 4499 gdb_4500 Cc1c(oc(n1)C)N 3.53180 1.801810 1.218980 2.2307 68.50 -0.2185 0.0164 0.2349 987.0249 0.130197 -379.970881 -379.962442 -379.961498 -380.003764 29.920 -1570.363863 -1579.288296 -1588.178843 -1463.625209 4500 gdb_4501 Cc1c([nH]c(n1)C)O 3.54520 1.762270 1.194630 2.3466 68.71 -0.1858 0.0488 0.2347 994.4398 0.129949 -379.972367 -379.963729 -379.962785 -380.005570 30.545 -1571.296341 -1580.095900 -1588.986447 -1464.758491 4501 gdb_4502 Cc1c(nc(o1)C)N 3.47361 1.827280 1.217560 1.4447 69.26 -0.1888 0.0189 0.2077 985.3920 0.130256 -379.972291 -379.963749 -379.962805 -380.005471 30.018 -1571.248651 -1580.108450 -1588.998998 -1464.696367 4502 gdb_4503 Cc1nc(c(o1)N)N 3.66294 1.811640 1.231630 1.2230 65.66 -0.1895 0.0265 0.2160 954.9415 0.119834 -396.016535 -396.008445 -396.007501 -396.048743 29.318 -1450.407987 -1458.662241 -1466.959792 -1349.623139 4503 gdb_4504 Cc1[nH]c(c(n1)N)O 3.75723 1.750190 1.210630 1.3549 64.75 -0.1855 0.0471 0.2326 961.5515 0.120093 -396.020784 -396.012782 -396.011838 -396.052865 29.418 -1453.074273 -1461.383747 -1469.681299 -1352.209731 4504 gdb_4505 Cc1nc(c(o1)O)N 3.61531 1.841250 1.235470 0.8794 61.34 -0.1888 0.0188 0.2076 933.8056 0.106968 -415.892007 -415.884026 -415.883082 -415.924180 28.659 -1384.536485 -1391.970584 -1399.675140 -1290.467238 4505 gdb_4506 Cc1c(nc([nH]1)C)O 3.56527 1.762990 1.197280 2.8426 69.27 -0.1833 0.0352 0.2186 992.6438 0.130486 -379.979692 -379.971214 -379.970269 -380.012918 30.166 -1575.892845 -1584.792805 -1593.682725 -1469.369427 4506 gdb_4507 Cc1c(nc(o1)C)O 3.52196 1.833460 1.224150 0.8878 65.35 -0.2017 0.0122 0.2139 963.1740 0.118049 -399.852473 -399.844332 -399.843388 -399.885125 28.775 -1508.332716 -1516.555594 -1524.853145 -1408.186672 4507 gdb_4508 Cc1[nH]c(c(n1)O)N 3.59519 1.781410 1.207800 1.7631 64.62 -0.1857 0.0392 0.2249 963.2841 0.119755 -396.023448 -396.015148 -396.014204 -396.056457 29.707 -1454.745957 -1462.868434 -1471.165985 -1354.463744 4508 gdb_4509 Cc1nc(c(o1)N)O 3.55821 1.852140 1.235630 1.9320 61.32 -0.2045 0.0118 0.2162 934.2451 0.107167 -415.895417 -415.887535 -415.886591 -415.927584 28.473 -1386.676291 -1394.172513 -1401.877069 -1292.603279 4509 gdb_4510 Cc1[nH]c(c(n1)O)O 3.65505 1.789710 1.210500 1.6334 61.11 -0.1727 0.0419 0.2146 941.1075 0.106650 -415.897901 -415.889571 -415.888627 -415.930576 29.454 -1388.235023 -1395.450122 -1403.154677 -1294.480786 4510 gdb_4511 c1(c(nc([nH]1)O)N)N 3.62871 1.815770 1.220080 1.7753 60.15 -0.1692 0.0645 0.2337 924.0532 0.109129 -412.071908 -412.064012 -412.063068 -412.103591 29.565 -1336.550872 -1344.037682 -1351.742237 -1241.813956 4511 gdb_4512 c1(c(oc(n1)O)N)N 3.64953 1.881130 1.251540 1.2754 57.12 -0.1865 0.0395 0.2260 894.3733 0.097292 -431.948407 -431.941150 -431.940206 -431.979466 27.594 -1271.323821 -1278.323057 -1285.434616 -1182.932904 4512 gdb_4513 c1c(c([nH]c1O)N)O 3.68614 1.719520 1.179880 1.6675 60.16 -0.1651 0.0685 0.2336 943.5480 0.106947 -415.874637 -415.866146 -415.865201 -415.907162 30.663 -1373.636654 -1380.750723 -1388.454651 -1279.788290 4513 gdb_4514 c1(c(nc([nH]1)O)O)N 3.64727 1.828530 1.225910 0.4737 56.01 -0.1802 0.0607 0.2409 902.6272 0.096888 -431.952627 -431.945029 -431.944084 -431.984066 28.332 -1273.971909 -1280.757164 -1287.868096 -1185.819445 4514 gdb_4515 c1(c(nc(o1)O)O)N 3.60969 1.905930 1.255910 0.9919 53.16 -0.2007 0.0316 0.2323 874.4932 0.084609 -451.824750 -451.817659 -451.816715 -451.855711 26.673 -1205.998879 -1212.213729 -1218.732292 -1124.284030 4515 gdb_4516 c1c(c([nH]c1O)O)N 3.72132 1.715060 1.180650 0.5265 60.51 -0.1588 0.0619 0.2208 942.9464 0.107097 -415.872417 -415.864174 -415.863230 -415.904386 30.500 -1372.243584 -1379.513276 -1387.217831 -1278.046325 4516 gdb_4517 c1(c([nH]c(n1)O)O)N 3.66402 1.822780 1.223720 1.1873 56.41 -0.1691 0.0576 0.2267 902.8649 0.096397 -431.946686 -431.938945 -431.938001 -431.978235 28.682 -1270.243878 -1276.939399 -1284.050959 -1182.160440 4517 gdb_4518 c1(c(oc(n1)O)O)N 3.64979 1.896120 1.254330 2.2763 52.86 -0.1870 0.0363 0.2233 874.5187 0.084126 -451.817343 -451.810032 -451.809088 -451.848531 27.043 -1201.350920 -1207.427717 -1213.946281 -1119.778515 4518 gdb_4519 c1c(c(oc1N)N)N 3.68040 1.764700 1.204470 2.3309 66.12 -0.1632 0.0518 0.2150 956.0700 0.120444 -395.996906 -395.988926 -395.987982 -396.028585 30.419 -1438.090613 -1446.413893 -1454.711444 -1336.973813 4519 gdb_4520 c1c(c([nH]c1N)O)N 3.71124 1.699870 1.177190 1.1345 65.15 -0.1582 0.0570 0.2152 968.4704 0.119785 -395.994234 -395.985815 -395.984870 -396.026522 31.154 -1436.413909 -1444.461712 -1452.758636 -1335.679262 4520 gdb_4521 c1c(c(oc1N)O)N 3.70852 1.774110 1.208500 1.2881 61.68 -0.1635 0.0506 0.2141 935.7493 0.107649 -415.870361 -415.862434 -415.861490 -415.902095 29.600 -1370.953425 -1378.421410 -1386.125965 -1276.608702 4521 gdb_4522 c1c(c([nH]c1N)N)O 3.67807 1.702770 1.176230 1.6531 64.69 -0.1659 0.0610 0.2269 969.3354 0.119668 -395.996174 -395.987517 -395.986573 -396.029046 31.251 -1437.631277 -1445.529732 -1453.827284 -1337.263095 4522 gdb_4523 c1c(c(oc1N)N)O 3.68328 1.775450 1.207440 2.3920 61.49 -0.1698 0.0496 0.2194 936.0040 0.107114 -415.869946 -415.861655 -415.860710 -415.902353 30.122 -1370.693009 -1377.932580 -1385.636508 -1276.770599 4523 gdb_4524 c1c(c([nH]c1N)O)O 3.82074 1.688960 1.181680 1.6445 60.40 -0.1689 0.0582 0.2270 947.8956 0.107158 -415.872429 -415.864136 -415.863191 -415.905043 30.216 -1372.251114 -1379.489430 -1387.193358 -1278.458599 4524 gdb_4525 c1c(c(oc1N)O)O 3.67779 1.792090 1.211110 2.6128 57.68 -0.1699 0.0466 0.2166 915.5449 0.094434 -435.744657 -435.736564 -435.735620 -435.776878 29.128 -1304.343972 -1310.819238 -1317.930797 -1217.042410 4525 gdb_4526 c1(c(oc(n1)N)N)N 3.62449 1.871600 1.245860 1.7704 61.72 -0.1744 0.0440 0.2184 917.2344 0.109470 -412.070355 -412.062747 -412.061803 -412.101644 29.086 -1335.576350 -1343.243883 -1350.948438 -1240.592196 4526 gdb_4527 c1(c(oc(n1)N)O)N 3.63367 1.886800 1.249950 1.1939 57.43 -0.1748 0.0419 0.2166 896.7147 0.096647 -431.942626 -431.935072 -431.934127 -431.973963 28.245 -1267.696192 -1274.509057 -1281.619989 -1179.479722 4527 gdb_4528 c1(c(nc([nH]1)N)O)N 3.62380 1.815340 1.220090 1.9246 60.69 -0.1721 0.0546 0.2267 927.2951 0.109180 -412.071537 -412.063590 -412.062645 -412.103296 29.523 -1336.318066 -1343.772873 -1351.476801 -1241.628840 4528 gdb_4529 c1(c(nc(o1)N)O)N 3.58145 1.897650 1.250260 2.7987 57.70 -0.1866 0.0369 0.2235 897.0740 0.096804 -431.947295 -431.939860 -431.938916 -431.978470 28.184 -1270.626031 -1277.513570 -1284.625130 -1182.307905 4529 gdb_4530 c1(c(nc([nH]1)N)O)O 3.67547 1.822600 1.222330 1.8893 56.87 -0.1629 0.0538 0.2167 905.9335 0.095847 -431.945018 -431.936812 -431.935867 -431.977275 29.275 -1269.197193 -1275.600923 -1282.711855 -1181.558031 4530 gdb_4531 c1c(c([nH]c1O)O)O 3.80878 1.713190 1.184990 1.5466 56.04 -0.1596 0.0642 0.2238 921.1618 0.094356 -435.749576 -435.741395 -435.740451 -435.781558 29.835 -1307.430689 -1313.850734 -1320.962293 -1219.979152 4531 gdb_4532 c1(c(nc([nH]1)O)O)O 3.65048 1.843260 1.228620 1.7308 52.31 -0.1776 0.0583 0.2359 881.8921 0.083704 -451.825317 -451.817674 -451.816729 -451.856884 27.855 -1206.354677 -1212.223141 -1218.741077 -1125.020098 4532 gdb_4533 Cc1cn(cc1C)C 3.55893 1.659550 1.156570 1.6733 80.37 -0.1928 0.0522 0.2450 1074.6895 0.165013 -327.974589 -327.965550 -327.964606 -328.008192 32.273 -1857.628070 -1868.842911 -1879.512447 -1731.848911 4533 gdb_4534 Cc1cn(cc1N)C 3.66709 1.671410 1.167350 1.6977 77.14 -0.1710 0.0554 0.2264 1042.3979 0.154178 -344.018059 -344.009165 -344.008221 -344.051364 32.135 -1736.301715 -1746.718365 -1756.794904 -1616.712933 4534 gdb_4535 Cc1cn(cc1O)C 3.69711 1.678320 1.171590 1.7883 72.76 -0.1822 0.0504 0.2325 1020.8933 0.141524 -363.896021 -363.887236 -363.886292 -363.929406 31.243 -1671.992710 -1681.589206 -1691.072749 -1559.191693 4535 gdb_4536 Cn1cc(c(c1)N)N 3.82716 1.675680 1.180360 1.1944 73.65 -0.1672 0.0582 0.2254 1009.1722 0.143522 -360.061805 -360.053093 -360.052149 -360.095061 31.700 -1615.148553 -1624.790228 -1634.273772 -1501.906396 4536 gdb_4537 Cn1cc(c(c1)O)N 3.92665 1.668590 1.187580 3.1614 68.75 -0.1807 0.0443 0.2250 987.3792 0.131448 -379.940942 -379.932694 -379.931750 -379.973586 30.149 -1551.576871 -1560.621158 -1569.511706 -1444.688243 4537 gdb_4538 Cn1cc(c(c1)O)O 3.89498 1.690860 1.189060 2.9374 64.92 -0.1828 0.0491 0.2319 966.1198 0.118026 -399.816696 -399.808172 -399.807228 -399.849944 30.214 -1485.882326 -1493.864868 -1502.162420 -1386.110278 4538 gdb_4539 Cc1cc(n(c1)C)C 3.79897 1.622870 1.161800 1.9086 80.38 -0.1870 0.0539 0.2409 1071.4445 0.164975 -327.975869 -327.966798 -327.965854 -328.010147 32.178 -1858.431282 -1869.626042 -1880.295578 -1733.075692 4539 gdb_4540 Cc1cc(n(c1)C)N 3.87323 1.638120 1.173110 1.6297 76.74 -0.1777 0.0578 0.2355 1040.3809 0.154315 -344.021154 -344.012357 -344.011412 -344.054271 31.865 -1738.243856 -1748.721373 -1758.797285 -1618.537101 4540 gdb_4541 Cc1cc(n(c1)C)O 3.95923 1.645250 1.179540 1.0374 72.28 -0.1757 0.0640 0.2397 1016.5794 0.141555 -363.899921 -363.891181 -363.890236 -363.933213 31.234 -1674.439996 -1684.064729 -1693.547645 -1561.580619 4541 gdb_4542 Cc1cn(c(n1)C)C 3.77115 1.704850 1.200570 3.4364 75.94 -0.2027 0.0387 0.2414 1031.3012 0.153685 -344.041032 -344.032184 -344.031240 -344.074948 30.975 -1750.717480 -1761.162994 -1771.239534 -1631.512105 4542 gdb_4543 Cc1cn(c(n1)O)C 3.94779 1.732050 1.222260 2.1404 67.90 -0.1945 0.0525 0.2470 976.2318 0.130875 -379.972694 -379.964421 -379.963477 -380.005705 29.446 -1571.501537 -1580.530136 -1589.420684 -1464.843204 4543 gdb_4544 Cc1cc(cn1C)N 3.81245 1.650050 1.170710 1.8613 76.89 -0.1664 0.0536 0.2200 1035.0295 0.154227 -344.018789 -344.009961 -344.009017 -344.051978 32.069 -1736.759797 -1747.217862 -1757.294401 -1617.098223 4544 gdb_4545 Cn1cc(cc1N)N 3.90061 1.662810 1.181980 1.9887 73.19 -0.1626 0.0595 0.2221 1004.3594 0.143461 -360.064410 -360.055772 -360.054828 -360.097150 31.766 -1616.783214 -1626.471325 -1635.954869 -1503.217262 4545 gdb_4546 Cn1cc(cc1O)N 3.97852 1.671870 1.188260 1.1093 68.72 -0.1611 0.0686 0.2297 980.7245 0.130642 -379.943228 -379.934590 -379.933646 -379.976293 31.198 -1553.011356 -1561.810915 -1570.701463 -1446.386910 4546 gdb_4547 Cn1cc(nc1O)N 3.98641 1.764650 1.234590 1.8773 64.39 -0.1709 0.0590 0.2299 939.2513 0.120128 -396.019458 -396.011399 -396.010455 -396.051746 29.357 -1452.242196 -1460.515902 -1468.813454 -1351.507549 4547 gdb_4548 Cc1cc(cn1C)O 3.84117 1.654280 1.173510 2.0076 72.27 -0.1768 0.0492 0.2260 1010.4406 0.141607 -363.896836 -363.888163 -363.887219 -363.930107 31.155 -1672.504130 -1682.170906 -1691.654450 -1559.631576 4548 gdb_4549 Cn1cc(cc1N)O 3.92281 1.668000 1.184700 2.3547 68.62 -0.1718 0.0544 0.2262 980.0176 0.130838 -379.942358 -379.933874 -379.932929 -379.975026 30.878 -1552.465424 -1561.361619 -1570.251539 -1445.591856 4549 gdb_4550 Cn1cc(cc1O)O 4.00199 1.676980 1.190770 2.0774 64.19 -0.1691 0.0642 0.2333 956.5773 0.117915 -399.820875 -399.812315 -399.811370 -399.854027 30.379 -1488.504686 -1496.464638 -1504.761562 -1388.672397 4550 gdb_4551 Cc1nc(cn1C)O 3.80996 1.750250 1.217620 3.1533 68.17 -0.1893 0.0330 0.2223 969.0307 0.130822 -379.969370 -379.961112 -379.960168 -380.002839 29.454 -1569.415697 -1578.453709 -1587.344256 -1463.044764 4551 gdb_4552 Cn1cc(nc1N)O 3.95379 1.763320 1.232830 3.1072 64.26 -0.1781 0.0466 0.2247 936.5494 0.120322 -396.018567 -396.010675 -396.009731 -396.050447 29.102 -1451.683086 -1460.061586 -1468.359137 -1350.692415 4552 gdb_4553 Cn1cc(nc1O)O 4.01248 1.773930 1.239730 2.0403 59.91 -0.1833 0.0539 0.2372 914.6483 0.107866 -415.899952 -415.892238 -415.891294 -415.931920 28.101 -1389.522044 -1397.123688 -1404.828244 -1295.324158 4553 gdb_4554 Cc1cn(c(=O)[nH]1)C 3.99727 1.718500 1.220230 3.7903 68.66 -0.1848 0.0427 0.2275 976.0876 0.131097 -379.990605 -379.982449 -379.981505 -380.022981 29.349 -1582.740850 -1591.842868 -1600.733416 -1475.684050 4554 gdb_4555 CN1C=C(C)OC1=N 3.97951 1.759720 1.239150 3.3323 70.24 -0.1821 0.0342 0.2163 969.2288 0.130288 -379.954522 -379.946301 -379.945357 -379.987601 29.184 -1560.098443 -1569.159673 -1578.050221 -1453.482781 4555 gdb_4556 Cc1cn(c(=O)o1)C 4.04471 1.764480 1.247780 4.6440 64.83 -0.2058 0.0275 0.2333 948.5550 0.118725 -399.864264 -399.856445 -399.855500 -399.896450 27.788 -1515.731674 -1524.156610 -1532.453534 -1415.293211 4556 gdb_4557 Cn1cc([nH]c1=O)N 4.03544 1.743520 1.231320 4.5378 64.77 -0.1753 0.0527 0.2280 941.2173 0.120164 -396.033394 -396.025387 -396.024443 -396.065515 29.140 -1460.987162 -1469.293498 -1477.591050 -1360.147720 4557 gdb_4558 CN1C=C(N)OC1=N 4.01304 1.793230 1.251800 4.0476 66.39 -0.1685 0.0514 0.2199 933.3599 0.119203 -395.998030 -395.989864 -395.988920 -396.030976 29.173 -1438.795933 -1447.002496 -1455.300048 -1338.474187 4558 gdb_4559 Cn1cc(oc1=O)N 4.07928 1.799170 1.260590 5.0512 61.11 -0.1862 0.0468 0.2331 912.5280 0.107685 -415.908580 -415.900839 -415.899895 -415.940588 27.798 -1394.936192 -1402.520893 -1410.225449 -1300.763406 4559 gdb_4560 Cn1cc([nH]c1=O)O 4.05635 1.744430 1.233570 3.2718 60.30 -0.1871 0.0417 0.2288 918.9674 0.107145 -415.908305 -415.900352 -415.899408 -415.940519 28.361 -1394.763627 -1402.215296 -1409.919852 -1300.720108 4560 gdb_4561 CN1C=C(O)OC1=N 4.03032 1.800500 1.255280 2.1071 61.58 -0.1781 0.0491 0.2272 910.3017 0.106394 -415.875232 -415.867122 -415.866178 -415.908355 28.307 -1374.010022 -1381.363172 -1389.067728 -1280.536909 4561 gdb_4562 Cn1cc(oc1=O)O 4.09452 1.807320 1.263910 3.0274 56.36 -0.1975 0.0474 0.2449 889.6083 0.094933 -435.785975 -435.778304 -435.777359 -435.818106 26.892 -1330.271389 -1337.011463 -1344.122395 -1242.913351 4562 gdb_4563 Cc1ccc(cc1)C 5.41001 1.430180 1.147240 0.0064 83.11 -0.2262 0.0060 0.2322 1068.2210 0.154593 -310.752322 -310.744169 -310.743225 -310.787271 29.393 -1867.100319 -1877.983207 -1888.059747 -1749.159375 4563 gdb_4564 Cc1ccc(cc1)N 5.48827 1.451460 1.157450 1.4472 80.62 -0.1929 0.0092 0.2021 1030.6450 0.144054 -326.802408 -326.794710 -326.793766 -326.835041 29.240 -1749.925563 -1760.204788 -1769.688332 -1636.908682 4564 gdb_4565 Cc1ccc(cc1)O 5.52214 1.457210 1.161260 1.2208 75.38 -0.2109 0.0022 0.2131 1006.0973 0.131721 -346.680854 -346.673486 -346.672541 -346.712888 27.930 -1685.920273 -1695.518023 -1704.407943 -1579.265078 4565 gdb_4566 Cc1ccc(nc1)C 5.55465 1.477130 1.183910 1.9275 78.91 -0.2402 -0.0184 0.2218 1028.8444 0.143123 -326.803047 -326.795149 -326.794205 -326.836306 28.329 -1750.326541 -1760.480265 -1769.963808 -1637.702481 4566 gdb_4567 Cc1cnc(cn1)C 5.71748 1.521220 1.219640 0.0000 75.17 -0.2389 -0.0433 0.1956 991.7160 0.131192 -342.850556 -342.842816 -342.841872 -342.883431 27.457 -1631.534695 -1640.898384 -1649.788932 -1525.047045 4567 gdb_4568 Cc1cnc(nc1)C 5.73430 1.520510 1.219950 2.0337 74.17 -0.2398 -0.0329 0.2069 991.6866 0.131169 -342.855663 -342.847735 -342.846791 -342.891086 27.435 -1634.739384 -1643.985101 -1652.875649 -1529.850627 4568 gdb_4569 Cc1ccc(nc1)N 5.62859 1.506520 1.198410 1.8469 76.65 -0.2048 -0.0097 0.1951 989.2595 0.132847 -342.859894 -342.852530 -342.851586 -342.891471 28.005 -1637.394374 -1646.994007 -1655.884554 -1530.092218 4569 gdb_4570 Cc1cnc(cn1)N 5.79864 1.552090 1.234820 1.5738 73.14 -0.2160 -0.0337 0.1823 952.6196 0.120784 -358.906955 -358.899697 -358.898753 -358.938455 27.202 -1518.321404 -1527.098372 -1535.395924 -1417.348303 4570 gdb_4571 Cc1cnc(nc1)N 5.79791 1.559330 1.239140 0.7926 71.96 -0.2182 -0.0258 0.1924 949.9109 0.121142 -358.917985 -358.910612 -358.909668 -358.950547 27.066 -1525.242828 -1533.947633 -1542.245185 -1424.936142 4571 gdb_4572 Cc1ccc(nc1)O 5.67159 1.515510 1.204870 1.4125 71.27 -0.2256 -0.0193 0.2063 964.1057 0.120867 -362.742487 -362.735518 -362.734574 -362.773798 26.290 -1575.991364 -1584.950310 -1593.247861 -1475.259854 4572 gdb_4573 Cc1cnc(cn1)O 5.84594 1.560790 1.241340 1.2359 67.81 -0.2381 -0.0442 0.1939 928.1786 0.108769 -378.787945 -378.781086 -378.780142 -378.819185 25.468 -1455.912496 -1464.051288 -1471.755844 -1361.513807 4573 gdb_4574 Cc1cnc(nc1)O 5.86656 1.563510 1.244020 2.7449 66.45 -0.2458 -0.0390 0.2068 927.4039 0.109188 -378.795409 -378.788453 -378.787509 -378.828105 25.155 -1460.596223 -1468.674147 -1476.378702 -1367.111188 4574 gdb_4575 Cc1ccc(cn1)N 5.63823 1.499820 1.194780 2.7228 76.66 -0.2052 -0.0122 0.1930 991.7154 0.132453 -342.852486 -342.844990 -342.844045 -342.884484 28.187 -1632.745788 -1642.262589 -1651.152509 -1525.707812 4575 gdb_4576 Cc1ncc(cn1)N 5.82423 1.545040 1.231760 3.1912 72.28 -0.2195 -0.0296 0.1900 954.7339 0.120519 -358.904605 -358.897157 -358.896213 -358.937079 27.305 -1516.846758 -1525.504499 -1533.802051 -1416.484851 4576 gdb_4577 Cc1cnc(cn1)N 5.79870 1.552130 1.234850 1.5735 73.14 -0.2160 -0.0337 0.1823 952.6011 0.120788 -358.906952 -358.899695 -358.898751 -358.938449 27.200 -1518.319521 -1527.097117 -1535.394669 -1417.344538 4577 gdb_4578 Cc1ccc(cn1)O 5.67278 1.505870 1.198780 3.0271 71.52 -0.2241 -0.0195 0.2046 967.6925 0.120050 -362.729610 -362.722410 -362.721466 -362.761308 26.904 -1567.910930 -1576.724922 -1585.022473 -1467.422266 4578 gdb_4579 Cc1ncc(cn1)O 5.86019 1.551370 1.235990 2.1836 67.12 -0.2419 -0.0378 0.2041 930.9622 0.108177 -378.781068 -378.773951 -378.773007 -378.813025 25.954 -1451.597117 -1459.574011 -1467.278567 -1357.648352 4579 gdb_4580 Cc1cnc(cn1)O 5.84594 1.560790 1.241340 1.2359 67.81 -0.2381 -0.0442 0.1939 928.1787 0.108769 -378.787945 -378.781086 -378.780142 -378.819185 25.468 -1455.912496 -1464.051288 -1471.755844 -1361.513807 4580 gdb_4581 c1cc(ccc1N)N 5.57257 1.469260 1.165790 2.1793 77.60 -0.1714 0.0103 0.1817 994.9633 0.133402 -342.850115 -342.842770 -342.841826 -342.881105 29.064 -1631.257964 -1640.869519 -1649.760067 -1523.587459 4581 gdb_4582 c1cc(ccc1N)O 5.60746 1.475740 1.169790 1.9277 72.49 -0.1836 0.0043 0.1879 970.1908 0.120973 -362.729084 -362.722039 -362.721095 -362.759822 27.893 -1567.580860 -1576.492116 -1584.789667 -1466.489788 4582 gdb_4583 c1cc(ncc1N)N 5.72107 1.525100 1.207310 2.6620 73.80 -0.1825 -0.0086 0.1739 954.2156 0.122029 -358.906545 -358.899455 -358.898510 -358.937344 27.832 -1518.064125 -1526.946515 -1535.243439 -1416.651141 4583 gdb_4584 c1c(ncc(n1)N)N 5.89562 1.577640 1.247660 1.9724 70.54 -0.1916 -0.0304 0.1612 915.9922 0.110257 -374.959663 -374.952781 -374.951837 -374.990300 26.860 -1402.791977 -1410.915708 -1418.620264 -1307.654710 4584 gdb_4585 c1c(cnc(n1)N)N 5.89934 1.579420 1.248740 2.4226 69.41 -0.1938 -0.0258 0.1680 915.2445 0.110392 -374.963639 -374.956673 -374.955729 -374.994417 26.866 -1405.286953 -1413.357973 -1421.062529 -1310.238164 4585 gdb_4586 c1cc(ncc1N)O 5.76514 1.535270 1.214040 2.4664 68.55 -0.1966 -0.0169 0.1797 928.7366 0.109958 -378.789702 -378.782992 -378.782048 -378.820241 26.277 -1457.015030 -1465.247320 -1472.951876 -1362.176457 4586 gdb_4587 c1c(ncc(n1)O)N 5.94363 1.587920 1.254560 2.0576 65.37 -0.2064 -0.0392 0.1672 891.1098 0.098125 -394.841434 -394.834926 -394.833982 -394.871810 25.337 -1340.873154 -1348.343021 -1355.454581 -1252.309671 4587 gdb_4588 c1c(cnc(n1)O)N 5.96647 1.585640 1.254370 3.6957 64.07 -0.2121 -0.0370 0.1751 892.0576 0.098345 -394.842058 -394.835490 -394.834546 -394.872580 25.150 -1341.264719 -1348.696936 -1355.808496 -1252.792853 4588 gdb_4589 c1cc(ncc1O)N 5.75745 1.531980 1.211450 2.9834 68.81 -0.1947 -0.0149 0.1798 929.9678 0.109523 -378.784242 -378.777417 -378.776473 -378.814822 26.725 -1453.588830 -1461.748958 -1469.453513 -1358.775986 4589 gdb_4590 c1c(cnc(n1)N)O 5.93603 1.587130 1.253250 1.5175 64.44 -0.2077 -0.0322 0.1755 891.1245 0.097945 -394.840949 -394.834286 -394.833342 -394.871441 25.711 -1340.568812 -1347.941415 -1355.052975 -1252.078120 4590 gdb_4591 c1cc(ccc1O)O 5.64257 1.482460 1.174010 0.0009 67.59 -0.1982 -0.0021 0.1961 945.5063 0.108549 -382.607823 -382.601075 -382.600130 -382.638332 26.670 -1503.759430 -1511.968503 -1519.672431 -1409.262222 4591 gdb_4592 c1cc(ncc1O)O 5.80187 1.542230 1.218370 2.1123 63.79 -0.2119 -0.0238 0.1880 904.6834 0.097473 -398.667104 -398.660668 -398.659724 -398.697434 25.095 -1392.354620 -1399.870295 -1406.981855 -1304.122462 4592 gdb_4593 c1c(ncc(n1)O)O 5.99099 1.598540 1.261850 0.0000 60.41 -0.2248 -0.0488 0.1760 866.3994 0.086018 -414.722791 -414.716663 -414.715719 -414.752922 23.730 -1278.694542 -1285.514310 -1292.032873 -1196.714884 4593 gdb_4594 c1c(cnc(n1)O)O 6.00272 1.593480 1.259210 2.2030 59.30 -0.2306 -0.0444 0.1861 868.1396 0.085948 -414.718842 -414.712593 -414.711648 -414.749102 23.871 -1276.216509 -1282.960348 -1289.478284 -1194.317799 4594 gdb_4595 Cc1ccc(=O)[nH]c1 5.52130 1.518270 1.199660 4.2971 72.37 -0.2101 -0.0355 0.1746 965.0690 0.121060 -362.742317 -362.735364 -362.734419 -362.773408 26.359 -1575.884687 -1584.853673 -1593.150597 -1475.015125 4595 gdb_4596 Cc1c[nH]c(=O)cn1 5.65836 1.567380 1.236770 4.0583 68.86 -0.2238 -0.0582 0.1656 928.6565 0.108982 -378.785927 -378.779092 -378.778148 -378.816951 25.533 -1454.646183 -1462.800035 -1470.504591 -1360.111952 4596 gdb_4597 Cc1c[nH]c(=O)nc1 5.68818 1.564280 1.236280 6.0464 67.72 -0.2308 -0.0556 0.1753 929.7967 0.109199 -378.792315 -378.785409 -378.784465 -378.823658 25.344 -1458.654711 -1466.764009 -1474.468565 -1364.320655 4597 gdb_4598 CC1=COC(=N)C=C1 5.48207 1.555450 1.220830 3.5488 74.13 -0.2087 -0.0439 0.1648 958.9218 0.120048 -362.701996 -362.694969 -362.694025 -362.733151 26.621 -1550.582897 -1559.505447 -1567.802999 -1449.753495 4598 gdb_4599 CC1=COC(=N)C=N1 5.60592 1.606820 1.258590 2.7772 70.24 -0.2258 -0.0664 0.1594 922.4919 0.108015 -378.746790 -378.739872 -378.738928 -378.777947 25.753 -1430.087363 -1438.189132 -1445.893688 -1335.636591 4599 gdb_4600 CC1=COC(=N)N=C1 5.66431 1.600450 1.257600 4.6597 69.35 -0.2278 -0.0660 0.1618 924.2162 0.108256 -378.751594 -378.744591 -378.743646 -378.783217 25.562 -1433.101917 -1441.150347 -1448.854275 -1338.943564 4600 gdb_4601 Cc1ccc(=O)oc1 5.56237 1.552000 1.222630 4.8228 68.17 -0.2315 -0.0566 0.1750 939.1595 0.107871 -382.606118 -382.599246 -382.598302 -382.637198 25.613 -1502.689527 -1510.820789 -1518.525344 -1408.550627 4601 gdb_4602 Cc1coc(=O)cn1 5.69610 1.602630 1.260490 3.4851 64.59 -0.2474 -0.0814 0.1659 903.1626 0.095789 -398.648158 -398.641403 -398.640459 -398.679205 24.768 -1380.465834 -1387.781334 -1394.892894 -1292.683600 4602 gdb_4603 Cc1cnc(=O)oc1 5.72959 1.595450 1.257690 5.9550 63.59 -0.2554 -0.0771 0.1782 905.8854 0.095785 -398.655453 -398.648567 -398.647622 -398.686957 24.770 -1385.043512 -1392.276809 -1399.387741 -1297.548050 4603 gdb_4604 c1cc(=O)[nH]cc1N 5.61070 1.536300 1.208260 5.0666 69.29 -0.1903 -0.0348 0.1555 930.4354 0.110071 -378.786048 -378.779248 -378.778303 -378.816797 26.289 -1454.722112 -1462.897927 -1470.601854 -1360.015316 4604 gdb_4605 c1c(ncc(=O)[nH]1)N 5.76450 1.590960 1.248640 4.6165 66.35 -0.1974 -0.0580 0.1395 892.7980 0.098081 -394.834322 -394.827656 -394.826712 -394.865001 25.436 -1336.410310 -1343.781031 -1350.892590 -1248.036962 4605 gdb_4606 c1c(cnc(=O)[nH]1)N 5.78530 1.584510 1.245910 6.7434 64.99 -0.2060 -0.0549 0.1511 895.1487 0.098102 -394.835409 -394.828634 -394.827690 -394.866386 25.353 -1337.092412 -1344.394734 -1351.506294 -1248.906062 4606 gdb_4607 NC1=COC(=N)C=C1 5.56743 1.575770 1.230680 4.2505 70.82 -0.1929 -0.0425 0.1504 924.0840 0.109093 -378.745692 -378.738824 -378.737880 -378.776558 26.472 -1429.398359 -1437.531503 -1445.236058 -1334.764981 4607 gdb_4608 NC1=COC(=N)C=N1 5.70973 1.632640 1.271400 3.3692 67.49 -0.2002 -0.0657 0.1345 886.6245 0.097088 -394.794407 -394.787627 -394.786683 -394.825308 25.671 -1311.363288 -1318.662473 -1325.774032 -1223.129248 4608 gdb_4609 NC1=COC(=N)N=C1 5.75098 1.622370 1.268430 5.3368 66.31 -0.2094 -0.0649 0.1444 889.6185 0.097233 -394.794273 -394.787421 -394.786476 -394.825588 25.446 -1311.279202 -1318.533206 -1325.644138 -1223.304950 4609 gdb_4610 c1cc(=O)occ1N 5.65405 1.572350 1.232690 5.4795 65.07 -0.2102 -0.0553 0.1549 904.2327 0.096926 -398.649863 -398.643168 -398.642223 -398.680613 25.444 -1381.535737 -1388.888888 -1395.999820 -1293.567133 4610 gdb_4611 c1c(=O)occ(n1)N 5.80834 1.628120 1.273360 4.3771 62.13 -0.2162 -0.0803 0.1359 867.2704 0.084855 -414.696169 -414.689575 -414.688630 -414.726919 24.678 -1261.988997 -1268.516346 -1275.034282 -1180.397767 4611 gdb_4612 c1c(coc(=O)n1)N 5.83284 1.618030 1.269060 6.6882 60.78 -0.2277 -0.0758 0.1519 870.8648 0.084795 -414.698471 -414.691766 -414.690821 -414.729584 24.623 -1263.433523 -1269.891218 -1276.409154 -1182.070079 4612 gdb_4613 OC1=CNC(=N)C=N1 5.75454 1.600750 1.252380 1.3005 67.74 -0.1886 -0.0591 0.1295 889.0902 0.097897 -394.811312 -394.804785 -394.803841 -394.841847 25.285 -1321.971328 -1329.429272 -1336.540832 -1233.507619 4613 gdb_4614 c1cc(=O)[nH]cc1O 5.64029 1.544530 1.212500 4.5832 64.51 -0.2014 -0.0400 0.1613 905.9320 0.097456 -398.663472 -398.656919 -398.655975 -398.693994 25.303 -1390.075507 -1397.517764 -1404.629323 -1301.963831 4614 gdb_4615 c1c(ncc(=O)[nH]1)O 5.80756 1.602410 1.255890 2.8623 61.74 -0.2111 -0.0670 0.1441 867.6732 0.085892 -414.715899 -414.709641 -414.708697 -414.746214 23.999 -1274.369750 -1281.107942 -1287.626505 -1192.505553 4615 gdb_4616 c1c(cnc(=O)[nH]1)O 5.82367 1.591740 1.250070 5.1580 60.55 -0.2185 -0.0629 0.1556 871.2338 0.085453 -414.712448 -414.705901 -414.704957 -414.743212 24.320 -1272.204216 -1278.761058 -1285.279622 -1190.621771 4616 gdb_4617 OC1=COC(=N)C=C1 5.59783 1.584200 1.234760 3.5657 66.11 -0.2023 -0.0477 0.1547 899.8678 0.096478 -398.622840 -398.616217 -398.615273 -398.653502 25.471 -1364.578561 -1371.976892 -1379.088452 -1276.554736 4617 gdb_4618 OC1=COC(=N)C=N1 5.75551 1.643420 1.278390 1.4639 63.08 -0.2139 -0.0756 0.1384 862.0749 0.084771 -414.674829 -414.668397 -414.667453 -414.705422 24.333 -1248.597955 -1255.226960 -1261.745524 -1166.908206 4618 gdb_4619 c1cc(=O)occ1O 5.68304 1.581000 1.236900 4.4606 60.53 -0.2225 -0.0608 0.1617 880.0326 0.084326 -418.526904 -418.520464 -418.519520 -418.557435 24.422 -1316.648796 -1323.273409 -1329.791972 -1235.280332 4619 gdb_4620 c1c(=O)occ(n1)O 5.85296 1.639040 1.280460 3.0254 57.79 -0.2329 -0.0904 0.1425 842.8488 0.072562 -434.576241 -434.570012 -434.569068 -434.606666 23.296 -1199.004037 -1204.871873 -1210.797441 -1123.946430 4620 gdb_4621 Cn1ccc(=O)cc1 5.58086 1.539390 1.216330 6.8716 72.51 -0.2119 -0.0104 0.2014 950.9931 0.120997 -362.717876 -362.710820 -362.709876 -362.749435 26.041 -1560.547740 -1569.452092 -1577.749644 -1459.971852 4621 gdb_4622 Cn1ccc(=O)nc1 5.71464 1.593510 1.255950 7.8031 67.68 -0.2288 -0.0273 0.2015 914.4672 0.109196 -378.774585 -378.767621 -378.766676 -378.806296 25.026 -1447.528976 -1455.601879 -1463.305807 -1353.425844 4622 gdb_4623 CN1C=NC(=N)N=C1 5.78306 1.646990 1.292980 7.3129 69.27 -0.2258 -0.0376 0.1882 899.7837 0.109610 -374.929620 -374.922503 -374.921558 -374.962018 24.964 -1383.939724 -1391.915991 -1399.619919 -1289.907500 4623 gdb_4624 Cn1cnc(=O)nc1 5.84197 1.645570 1.296980 8.5351 62.76 -0.2454 -0.0456 0.1998 879.7170 0.097206 -394.828725 -394.821737 -394.820793 -394.861227 24.079 -1332.898142 -1340.066805 -1347.178364 -1245.668743 4624 gdb_4625 N=C1NC(=CO1)C#C 6.88567 1.361940 1.137040 2.8779 68.00 -0.2004 -0.0242 0.1763 960.8309 0.083551 -377.510959 -377.503825 -377.502881 -377.542315 26.411 -1282.443908 -1288.633030 -1295.151593 -1201.488972 4625 gdb_4626 N=C1NC=C(O1)C#C 6.51696 1.405860 1.156400 2.9910 70.29 -0.1984 -0.0210 0.1774 949.3088 0.083792 -377.512406 -377.505412 -377.504467 -377.543469 26.192 -1283.351914 -1289.628886 -1296.146822 -1202.213118 4626 gdb_4627 N=C1NC=C(O1)C#N 6.57841 1.409360 1.160690 4.0706 63.71 -0.2252 -0.0461 0.1791 923.1079 0.073685 -393.613934 -393.607400 -393.606456 -393.644737 23.849 -1198.457476 -1204.133923 -1210.059490 -1123.532902 4627 gdb_4628 N=C1OC=C(O1)C#C 6.80871 1.413190 1.170290 3.6122 64.28 -0.2259 -0.0368 0.1891 928.1399 0.071482 -397.379616 -397.373048 -397.372104 -397.410385 24.437 -1212.295932 -1217.951671 -1223.877238 -1137.710213 4628 gdb_4629 N=C1OC=C(O1)C#N 6.85818 1.417300 1.174570 4.0770 58.06 -0.2543 -0.0636 0.1906 902.3962 0.061136 -413.478297 -413.472095 -413.471150 -413.508898 22.330 -1125.614977 -1130.611203 -1135.943147 -1057.301209 4629 gdb_4630 C#Cc1coc(=O)[nH]1 6.96906 1.362470 1.139660 4.3022 62.35 -0.2232 -0.0304 0.1929 939.6014 0.072078 -397.419663 -397.412958 -397.412014 -397.450532 24.807 -1237.425785 -1242.995555 -1248.921123 -1162.902816 4630 gdb_4631 C#Cc1c[nH]c(=O)[nH]1 6.68192 1.356710 1.127730 3.1887 67.55 -0.1998 -0.0140 0.1858 960.2954 0.084627 -377.550726 -377.543739 -377.542794 -377.581735 26.254 -1307.398059 -1313.679424 -1320.197360 -1226.225377 4631 gdb_4632 C#Cc1c[nH]c(=O)o1 6.62816 1.407500 1.160970 4.5736 64.07 -0.2196 -0.0280 0.1916 927.9066 0.072142 -397.420216 -397.413559 -397.412615 -397.451013 24.694 -1237.772798 -1243.372688 -1249.298255 -1163.204648 4632 gdb_4633 C#Cc1coc(=O)o1 6.90787 1.413480 1.173380 4.4622 58.83 -0.2460 -0.0445 0.2015 907.5439 0.059703 -417.288087 -417.281752 -417.280807 -417.318710 23.135 -1167.131599 -1172.044995 -1177.376939 -1099.191828 4633 gdb_4634 c1c(oc(=O)o1)C#N 6.95628 1.417520 1.177560 2.9978 52.82 -0.2794 -0.0724 0.2070 882.0959 0.049334 -433.385694 -433.379715 -433.378771 -433.416153 21.065 -1079.776699 -1084.024308 -1088.763883 -1018.111390 4634 gdb_4635 N=C1NC=C(O1)C=O 5.37090 1.494670 1.169270 4.8139 64.76 -0.2212 -0.0598 0.1614 930.0882 0.084533 -414.692859 -414.686168 -414.685224 -414.723936 24.377 -1259.911943 -1266.378423 -1272.896986 -1178.525908 4635 gdb_4636 N=C1OC=C(O1)C=O 5.56445 1.500700 1.181940 5.0459 58.58 -0.2486 -0.0774 0.1712 910.0810 0.071856 -434.556912 -434.550483 -434.549539 -434.587880 23.001 -1186.874915 -1192.617250 -1198.542818 -1112.158046 4636 gdb_4637 c1c([nH]c(=O)[nH]1)C=O 5.36204 1.468640 1.152870 4.3522 62.41 -0.2219 -0.0581 0.1638 931.7700 0.085498 -414.735211 -414.728577 -414.727633 -414.766201 24.303 -1286.488204 -1292.990452 -1299.509016 -1205.047576 4637 gdb_4638 c1c(oc(=O)[nH]1)C=O 5.44416 1.495680 1.173330 6.3659 58.37 -0.2463 -0.0677 0.1786 909.6491 0.072679 -434.599108 -434.592669 -434.591725 -434.630026 23.060 -1213.353285 -1219.089345 -1225.014912 -1138.605040 4638 gdb_4639 c1c([nH]c(=O)o1)C=O 5.54354 1.473700 1.164210 3.1432 57.03 -0.2456 -0.0755 0.1702 911.6733 0.072755 -434.601862 -434.595419 -434.594474 -434.632788 23.119 -1215.081445 -1220.814994 -1226.739934 -1140.338220 4639 gdb_4640 c1c(oc(=O)o1)C=O 5.62468 1.502530 1.185770 4.6225 52.96 -0.2747 -0.0855 0.1892 889.3559 0.060056 -454.464670 -454.458458 -454.457514 -454.495506 21.741 -1141.263168 -1146.253120 -1151.585692 -1073.201032 4640 gdb_4641 Cc1cc(c[nH]1)C#C 6.66533 1.255960 1.063830 3.0428 78.82 -0.1982 0.0185 0.2167 1076.1494 0.118936 -325.542935 -325.535178 -325.534233 -325.574813 29.057 -1587.446540 -1595.911637 -1604.208561 -1487.326852 4641 gdb_4642 Cc1cc(c[nH]1)C#N 6.68263 1.262530 1.068990 6.7056 72.26 -0.2258 -0.0039 0.2219 1046.7888 0.109080 -341.651497 -341.644215 -341.643271 -341.683130 26.554 -1506.966001 -1514.839984 -1522.544539 -1413.069947 4642 gdb_4643 Cc1cc(co1)C#C 7.07234 1.258190 1.075310 1.0056 74.09 -0.2158 -0.0040 0.2118 1053.9561 0.106399 -345.411154 -345.403697 -345.402753 -345.442788 27.604 -1517.023715 -1524.788512 -1532.493067 -1423.488479 4643 gdb_4644 Cc1cc(co1)C#N 7.09470 1.264330 1.080320 4.6551 67.84 -0.2438 -0.0279 0.2159 1025.1239 0.096343 -361.517219 -361.510178 -361.509234 -361.548654 25.284 -1434.976286 -1442.112946 -1449.224505 -1347.693549 4644 gdb_4645 Cc1[nH]cc(n1)C#C 6.46110 1.330110 1.110680 4.1539 74.35 -0.2101 0.0084 0.2185 1026.7356 0.107373 -341.602777 -341.595221 -341.594277 -341.634701 27.750 -1476.393763 -1484.095808 -1491.800364 -1382.680313 4645 gdb_4646 Cc1[nH]cc(n1)C#N 6.48989 1.336680 1.116120 7.5782 67.88 -0.2429 -0.0154 0.2275 998.4585 0.097363 -357.709319 -357.702208 -357.701264 -357.740992 25.368 -1394.645655 -1401.737762 -1408.849321 -1307.152075 4646 gdb_4647 Cc1nc(co1)C#C 6.85596 1.329520 1.121340 1.6648 69.63 -0.2298 -0.0151 0.2147 1005.9581 0.094867 -361.472229 -361.464946 -361.464002 -361.503851 26.392 -1406.744656 -1413.729459 -1420.841018 -1319.579263 4647 gdb_4648 Cc1nc(co1)C#N 6.88342 1.335640 1.126440 5.2357 63.47 -0.2642 -0.0402 0.2241 978.3172 0.084681 -377.576140 -377.569256 -377.568312 -377.607561 24.163 -1323.345572 -1329.691571 -1336.210134 -1242.431424 4648 gdb_4649 C#Cc1cc([nH]c1)N 6.84013 1.264650 1.071530 2.7900 74.66 -0.1902 0.0202 0.2104 1041.2361 0.108056 -341.587402 -341.579782 -341.578838 -341.619021 28.779 -1466.745812 -1474.407697 -1482.112252 -1372.840972 4649 gdb_4650 c1c(c[nH]c1N)C#N 6.86014 1.272370 1.077180 6.5633 68.34 -0.2125 -0.0021 0.2104 1011.4667 0.098174 -357.696123 -357.688990 -357.688046 -357.727443 26.319 -1386.365046 -1393.443348 -1400.554907 -1298.649956 4650 gdb_4651 C#Cc1cc(oc1)N 7.28525 1.273750 1.085560 2.1011 70.48 -0.1930 0.0018 0.1948 1015.7922 0.095463 -361.457481 -361.450171 -361.449226 -361.488745 27.600 -1397.490153 -1404.458013 -1411.568945 -1310.100113 4651 gdb_4652 c1c(coc1N)C#N 7.31154 1.280660 1.091060 5.5398 64.41 -0.2146 -0.0219 0.1927 986.7287 0.085380 -377.563975 -377.557088 -377.556144 -377.595016 25.311 -1315.711925 -1322.056041 -1328.574605 -1234.559324 4652 gdb_4653 C#Cc1c[nH]c(n1)N 6.61201 1.348390 1.122440 4.0859 70.60 -0.1969 0.0108 0.2077 989.2742 0.096800 -357.651701 -357.644464 -357.643519 -357.682795 27.472 -1358.489842 -1365.502882 -1372.613814 -1270.632934 4653 gdb_4654 c1c(nc([nH]1)N)C#N 6.65166 1.355380 1.128190 7.7108 64.29 -0.2231 -0.0126 0.2105 960.9007 0.086746 -373.758585 -373.751790 -373.750845 -373.789454 25.131 -1276.956342 -1283.357561 -1289.875497 -1195.335619 4654 gdb_4655 C#Cc1coc(n1)N 7.05982 1.350810 1.135000 2.3290 65.93 -0.2109 -0.0078 0.2031 966.8793 0.084303 -377.523681 -377.516735 -377.515791 -377.554563 26.203 -1290.427078 -1296.734171 -1303.252734 -1209.174702 4655 gdb_4656 c1c(nc(o1)N)C#N 7.09874 1.357680 1.140700 6.0500 59.89 -0.2368 -0.0325 0.2043 938.9165 0.074072 -393.628214 -393.621653 -393.620709 -393.658902 24.039 -1207.418305 -1213.077808 -1219.003376 -1132.421567 4656 gdb_4657 C#Cc1cc([nH]c1)O 6.96612 1.270740 1.074700 2.1659 69.95 -0.1897 0.0180 0.2077 1014.6010 0.095435 -361.465730 -361.458352 -361.457408 -361.496947 28.068 -1402.666475 -1409.591664 -1416.703224 -1315.246941 4657 gdb_4658 c1c(c[nH]c1O)C#N 6.99243 1.277740 1.080330 5.8720 63.73 -0.2144 -0.0050 0.2094 985.2757 0.085579 -377.574025 -377.567142 -377.566197 -377.604991 25.526 -1322.018391 -1328.365017 -1334.882953 -1240.818726 4658 gdb_4659 C#Cc1c[nH]c(n1)O 6.73117 1.353590 1.126960 2.8213 65.71 -0.2052 0.0058 0.2110 964.2191 0.084586 -377.532906 -377.526031 -377.525087 -377.563703 26.169 -1296.215848 -1302.567494 -1309.086058 -1214.910135 4659 gdb_4660 c1c(nc([nH]1)O)C#N 6.77420 1.359930 1.132570 6.3308 59.54 -0.2352 -0.0187 0.2165 936.2925 0.074543 -393.639005 -393.632580 -393.631635 -393.669582 23.769 -1214.189754 -1219.934599 -1225.859539 -1139.123363 4660 gdb_4661 Cc1cc(c[nH]1)C=O 6.93915 1.222330 1.046040 5.0659 72.32 -0.2170 -0.0268 0.1902 1079.9824 0.119663 -362.723917 -362.716385 -362.715440 -362.755876 27.232 -1564.338521 -1572.944180 -1581.241104 -1464.013638 4661 gdb_4662 Cc1cc(co1)C=O 7.25282 1.229620 1.058300 3.6352 67.41 -0.2341 -0.0470 0.1870 1057.3679 0.106847 -382.589449 -382.582106 -382.581161 -382.621289 26.066 -1492.229580 -1500.065285 -1507.769213 -1398.567586 4662 gdb_4663 Cc1[nH]cc(n1)C=O 5.24318 1.404050 1.115200 6.9586 68.25 -0.2377 -0.0326 0.2051 1011.7127 0.107961 -378.781205 -378.773873 -378.772929 -378.813141 26.094 -1451.683086 -1459.525066 -1467.229621 -1357.721143 4663 gdb_4664 Cc1nc(co1)C=O 5.52366 1.400440 1.125010 4.4861 63.44 -0.2540 -0.0521 0.2019 991.5059 0.095266 -398.649091 -398.641945 -398.641000 -398.680907 24.925 -1381.051300 -1388.121444 -1395.232376 -1293.751621 4664 gdb_4665 c1c(c[nH]c1N)C=O 7.09407 1.231470 1.053330 5.1464 68.35 -0.2053 -0.0259 0.1795 1044.0199 0.108761 -378.768449 -378.761063 -378.760119 -378.800129 26.960 -1443.678581 -1451.486675 -1459.191231 -1349.555996 4665 gdb_4666 c1c(coc1N)C=O 7.42979 1.245310 1.067840 4.5557 63.96 -0.2051 -0.0435 0.1615 1018.2450 0.095850 -398.635840 -398.628618 -398.627673 -398.667363 26.089 -1372.736178 -1379.758632 -1386.869564 -1285.252639 4666 gdb_4667 c1c(nc(o1)N)C=O 7.30753 1.311510 1.112980 4.5524 59.36 -0.2279 -0.0520 0.1760 970.8693 0.084738 -414.704009 -414.697162 -414.696217 -414.735084 24.776 -1266.908668 -1273.277257 -1279.795193 -1185.521378 4667 gdb_4668 c1c(c[nH]c1O)C=O 7.20800 1.237450 1.056130 4.6313 63.81 -0.2051 -0.0288 0.1763 1016.6798 0.096137 -398.646593 -398.639442 -398.638498 -398.677908 26.226 -1379.483783 -1386.550789 -1393.662348 -1291.869721 4668 gdb_4669 c1c(nc([nH]1)O)C=O 5.47940 1.426680 1.131950 5.6961 60.09 -0.2306 -0.0362 0.1945 949.3600 0.085159 -414.712133 -414.705480 -414.704536 -414.743061 24.463 -1272.006551 -1278.496877 -1285.015440 -1190.527018 4669 gdb_4670 Cc1ccn(c1)C=O 6.81361 1.286700 1.089610 2.7108 72.00 -0.2254 -0.0333 0.1922 1045.6713 0.119571 -362.726462 -362.719132 -362.718188 -362.758125 26.779 -1565.935532 -1574.667947 -1582.965499 -1465.424905 4670 gdb_4671 Cc1cn(cn1)C=O 7.29258 1.299000 1.110160 2.9696 66.98 -0.2410 -0.0498 0.1911 1016.1315 0.107968 -378.783896 -378.776681 -378.775736 -378.815556 25.662 -1453.371712 -1461.287111 -1468.991039 -1359.236577 4671 gdb_4672 c1cn(cc1N)C=O 7.02794 1.298210 1.097230 3.6462 69.43 -0.1992 -0.0278 0.1714 1008.3688 0.108769 -378.771755 -378.764646 -378.763701 -378.802916 26.701 -1445.753126 -1453.735040 -1461.438968 -1351.304863 4672 gdb_4673 c1c(ncn1C=O)N 7.54937 1.313760 1.120320 3.4107 64.58 -0.2070 -0.0449 0.1620 977.5432 0.097301 -394.832761 -394.825817 -394.824873 -394.863832 25.527 -1335.430768 -1342.627042 -1349.738601 -1247.303404 4673 gdb_4674 c1cn(cc1O)C=O 7.09131 1.301630 1.099770 2.5436 64.35 -0.2131 -0.0345 0.1786 983.6472 0.096143 -398.648191 -398.641255 -398.640311 -398.679270 25.675 -1380.486542 -1387.688463 -1394.800022 -1292.724388 4674 gdb_4675 c1c(ncn1C=O)O 7.65149 1.318010 1.124340 1.4957 59.47 -0.2249 -0.0531 0.1718 952.4057 0.085044 -414.712214 -414.705610 -414.704666 -414.743045 24.113 -1272.057379 -1278.578453 -1285.097016 -1190.516977 4675 gdb_4676 Cc1ccc([nH]1)C#C 5.95977 1.326880 1.092650 2.0025 81.59 -0.1934 0.0027 0.1960 1053.0685 0.118930 -325.544761 -325.537005 -325.536061 -325.576717 28.927 -1588.592372 -1597.058096 -1605.355647 -1488.521629 4676 gdb_4677 Cc1ccc([nH]1)C#N 5.97723 1.334040 1.098090 4.9778 74.53 -0.2233 -0.0202 0.2032 1024.5245 0.108980 -341.650841 -341.643526 -341.642581 -341.682628 26.513 -1506.554355 -1514.407630 -1522.111558 -1412.754937 4677 gdb_4678 Cc1ccc(o1)C#C 5.84372 1.385390 1.127750 1.2162 77.65 -0.2078 -0.0163 0.1915 1015.6303 0.106310 -345.412792 -345.405354 -345.404410 -345.444426 27.506 -1518.051575 -1525.828294 -1533.532850 -1424.516339 4678 gdb_4679 Cc1ccc(o1)C#N 5.87172 1.391960 1.133150 5.1787 70.66 -0.2397 -0.0408 0.1988 988.2020 0.096213 -361.516351 -361.509320 -361.508376 -361.547821 25.208 -1434.431608 -1441.574543 -1448.686103 -1347.170834 4679 gdb_4680 Cc1cnc([nH]1)C#C 6.35629 1.342840 1.116350 3.9132 76.82 -0.2114 -0.0127 0.1987 1022.6158 0.107672 -341.600576 -341.593136 -341.592192 -341.632172 27.438 -1475.012615 -1482.787452 -1490.492007 -1381.093343 4680 gdb_4681 Cc1cnc([nH]1)C#N 6.36013 1.350880 1.122020 6.1124 70.13 -0.2415 -0.0375 0.2039 994.7718 0.097496 -357.703903 -357.696857 -357.695913 -357.735336 25.209 -1391.247066 -1398.379961 -1405.491521 -1303.602884 4681 gdb_4682 Cc1cnc(o1)C#C 6.21145 1.402330 1.152250 2.1539 72.80 -0.2288 -0.0338 0.1951 985.6957 0.095007 -361.469510 -361.462309 -361.461365 -361.500957 26.141 -1405.038459 -1412.074718 -1419.186277 -1317.763252 4682 gdb_4683 Cc1cnc(o1)C#N 6.23110 1.409390 1.157700 5.4941 66.25 -0.2607 -0.0606 0.2001 959.1552 0.084648 -377.569792 -377.562952 -377.562008 -377.601074 24.061 -1319.362145 -1325.735754 -1332.254318 -1238.360774 4683 gdb_4684 Cc1[nH]c(cn1)C#C 6.52468 1.323290 1.107770 3.1128 76.28 -0.2112 -0.0084 0.2029 1026.7743 0.107596 -341.605347 -341.597805 -341.596860 -341.637245 27.586 -1478.006461 -1485.717291 -1493.421219 -1384.276696 4684 gdb_4685 Cc1[nH]c(cn1)C#N 6.53493 1.330410 1.113060 4.2596 69.50 -0.2437 -0.0324 0.2113 998.6408 0.097519 -357.709717 -357.702586 -357.701642 -357.741496 25.246 -1394.895404 -1401.974960 -1409.086520 -1307.468340 4685 gdb_4686 Cc1ncc(o1)C#C 6.36973 1.380850 1.142900 1.0856 72.38 -0.2273 -0.0285 0.1988 990.0043 0.094983 -361.474479 -361.467204 -361.466260 -361.506129 26.244 -1408.156551 -1415.146374 -1422.257934 -1321.008729 4686 gdb_4687 Cc1ncc(o1)C#N 6.39015 1.387780 1.148310 3.6381 65.63 -0.2626 -0.0542 0.2084 962.8490 0.084757 -377.576096 -377.569205 -377.568260 -377.607603 24.037 -1323.317962 -1329.659568 -1336.177504 -1242.457780 4687 gdb_4688 C#Cc1ccc([nH]1)N 6.11546 1.338440 1.101030 2.6039 78.36 -0.1786 0.0095 0.1881 1018.6113 0.108032 -341.589678 -341.582078 -341.581134 -341.621171 28.828 -1468.174022 -1475.848457 -1483.553013 -1374.190117 4688 gdb_4689 c1cc([nH]c1C#N)N 6.14759 1.346360 1.106760 5.9805 71.66 -0.2029 -0.0116 0.1914 989.5458 0.098108 -357.696558 -357.689435 -357.688491 -357.727779 26.436 -1386.638013 -1393.722589 -1400.834149 -1298.860799 4689 gdb_4690 C#Cc1ccc(o1)N 5.98477 1.403800 1.138390 2.4284 75.37 -0.1846 -0.0040 0.1806 979.7332 0.095432 -361.460668 -361.453402 -361.452457 -361.491852 27.529 -1399.490025 -1406.485495 -1413.596427 -1312.049783 4690 gdb_4691 c1cc(oc1C#N)N 6.02169 1.411430 1.144550 6.2490 68.56 -0.2113 -0.0269 0.1844 951.6988 0.085429 -377.565536 -377.558735 -377.557790 -377.596459 25.180 -1316.691467 -1323.089549 -1329.607485 -1235.464820 4691 gdb_4692 C#Cc1[nH]c(cn1)N 6.50753 1.356050 1.125430 4.1292 73.71 -0.1961 -0.0070 0.1891 987.9533 0.096723 -357.644745 -357.637452 -357.636508 -357.676019 27.297 -1354.124889 -1361.102789 -1368.214349 -1266.380933 4692 gdb_4693 c1c([nH]c(n1)C#N)N 6.52365 1.365240 1.131550 6.9196 67.47 -0.2201 -0.0304 0.1897 959.5464 0.086534 -373.748836 -373.741955 -373.741011 -373.779884 25.114 -1270.838757 -1277.186010 -1283.704574 -1189.330358 4693 gdb_4694 C#Cc1ncc(o1)N 6.34086 1.423410 1.163850 3.3544 70.94 -0.2023 -0.0233 0.1790 949.4230 0.084005 -377.516234 -377.509194 -377.508250 -377.547289 26.186 -1285.754018 -1292.002125 -1298.520689 -1204.610202 4694 gdb_4695 c1c(oc(n1)C#N)N 6.37174 1.431650 1.170140 6.7447 64.64 -0.2284 -0.0484 0.1800 922.2497 0.073698 -393.617869 -393.611222 -393.610278 -393.648691 24.107 -1200.926724 -1206.532262 -1212.457830 -1126.014072 4695 gdb_4696 c1c([nH]c(n1)N)C#N 6.77986 1.344630 1.123740 5.2236 66.53 -0.2207 -0.0218 0.1989 962.1383 0.086890 -373.760273 -373.753457 -373.752513 -373.791185 25.102 -1278.015577 -1284.403619 -1290.922182 -1196.421837 4696 gdb_4697 C#Cc1cnc(o1)N 6.58257 1.399630 1.155230 1.9726 69.58 -0.2047 -0.0143 0.1905 953.2032 0.084408 -377.527126 -377.520181 -377.519237 -377.558022 26.113 -1292.588846 -1298.896567 -1305.415130 -1211.345256 4697 gdb_4698 c1c(oc(n1)N)C#N 6.61705 1.407590 1.161450 5.0286 63.03 -0.2336 -0.0380 0.1957 925.3770 0.074215 -393.630217 -393.623660 -393.622716 -393.660930 23.929 -1208.675205 -1214.337219 -1220.262787 -1133.694155 4698 gdb_4699 C#Cc1ccc([nH]1)O 6.19237 1.344540 1.104680 1.9204 73.17 -0.1839 0.0092 0.1932 993.8452 0.095486 -361.468157 -361.460805 -361.459860 -361.499376 27.915 -1404.189439 -1411.130944 -1418.241876 -1316.771161 4699 gdb_4700 c1cc([nH]c1C#N)O 6.22265 1.351710 1.110480 5.6350 66.44 -0.2128 -0.0138 0.1990 965.3982 0.085628 -377.574450 -377.567605 -377.566661 -377.605404 25.367 -1322.285082 -1328.655554 -1335.174117 -1241.077888 4700 gdb_4701 C#Cc1[nH]c(cn1)O 6.57104 1.363840 1.129420 3.2449 68.73 -0.2017 -0.0082 0.1935 962.9051 0.084153 -377.522164 -377.515114 -377.514170 -377.553187 26.375 -1289.475147 -1295.716979 -1302.235542 -1208.311250 4701 gdb_4702 C#Cc1cnc([nH]1)O 6.87470 1.341890 1.122740 1.7961 67.71 -0.2040 -0.0033 0.2007 966.2839 0.084717 -377.535726 -377.528833 -377.527889 -377.566584 26.053 -1297.985424 -1304.325775 -1310.844338 -1216.717988 4702 gdb_4703 c1c([nH]c(n1)O)C#N 6.89695 1.349350 1.128560 4.0721 61.29 -0.2351 -0.0276 0.2075 938.1631 0.074700 -393.640069 -393.633629 -393.632685 -393.670711 23.630 -1214.857424 -1220.592856 -1226.518424 -1139.831820 4703 gdb_4704 C#Cc1cnc(o1)O 6.75649 1.399240 1.159180 0.4061 64.20 -0.2209 -0.0229 0.1979 931.4661 0.072311 -397.403167 -397.396604 -397.395659 -397.433838 24.435 -1227.074397 -1232.733273 -1238.658213 -1152.427181 4704 gdb_4705 Cc1ccc([nH]1)C=O 6.43994 1.263940 1.063580 4.9284 75.65 -0.2193 -0.0394 0.1798 1065.2701 0.119477 -362.725511 -362.717959 -362.717015 -362.757611 27.211 -1565.338771 -1573.931879 -1582.229431 -1465.102366 4705 gdb_4706 Cc1ccc(o1)C=O 4.77034 1.495760 1.146820 4.2660 70.99 -0.2364 -0.0540 0.1825 991.1672 0.106894 -382.593064 -382.585815 -382.584870 -382.624870 25.876 -1494.498025 -1502.392715 -1510.096643 -1400.814696 4706 gdb_4707 Cc1cnc([nH]1)C=O 6.82404 1.279820 1.085000 6.4370 71.35 -0.2365 -0.0551 0.1815 1036.6593 0.107913 -378.776984 -378.769658 -378.768714 -378.808829 25.973 -1449.034370 -1456.880115 -1464.584671 -1355.015324 4707 gdb_4708 Cc1cnc(o1)C=O 6.70868 1.329370 1.117240 5.1554 66.76 -0.2544 -0.0732 0.1812 1000.9304 0.095245 -398.646232 -398.639115 -398.638171 -398.677881 24.834 -1379.257252 -1386.345594 -1393.457153 -1291.852778 4708 gdb_4709 Cc1[nH]c(cn1)C=O 6.92077 1.270290 1.080530 4.9693 69.87 -0.2383 -0.0516 0.1868 1037.3360 0.107891 -378.783702 -378.776226 -378.775282 -378.816288 26.040 -1453.249976 -1461.001594 -1468.706150 -1359.695914 4709 gdb_4710 Cc1ncc(o1)C=O 5.14764 1.483260 1.159770 2.2478 65.41 -0.2601 -0.0667 0.1934 967.1614 0.095457 -398.652974 -398.645835 -398.644891 -398.684905 24.717 -1383.487918 -1390.562454 -1397.674014 -1296.260402 4710 gdb_4711 c1cc([nH]c1C=O)N 6.60634 1.275920 1.071300 5.9825 73.32 -0.1981 -0.0304 0.1678 1028.8290 0.108618 -378.772028 -378.764693 -378.763748 -378.803466 27.151 -1445.924436 -1453.764533 -1461.468461 -1351.649993 4711 gdb_4712 c1cc(oc1C=O)N 4.90416 1.516450 1.159330 5.2676 69.60 -0.2077 -0.0399 0.1678 954.3639 0.096207 -398.643887 -398.636930 -398.635985 -398.675033 25.802 -1377.785743 -1384.974486 -1392.085418 -1290.065633 4712 gdb_4713 c1c([nH]c(n1)C=O)N 6.98265 1.293120 1.093290 7.2132 69.25 -0.2145 -0.0476 0.1669 1000.1987 0.097019 -394.822424 -394.815315 -394.814371 -394.853727 25.860 -1328.944208 -1336.036942 -1343.148502 -1240.962426 4713 gdb_4714 c1c(oc(n1)C=O)N 6.85088 1.347910 1.127360 6.6446 65.91 -0.2229 -0.0616 0.1613 963.4328 0.084338 -414.694901 -414.688016 -414.687072 -414.726003 24.850 -1261.193316 -1267.538060 -1274.056623 -1179.822969 4714 gdb_4715 c1c(oc(n1)N)C=O 5.34552 1.502080 1.173260 3.5915 63.56 -0.2301 -0.0514 0.1787 929.8588 0.084970 -414.708497 -414.701732 -414.700788 -414.739526 24.579 -1269.724928 -1276.144973 -1282.663537 -1188.308773 4715 gdb_4716 c1cc([nH]c1C=O)O 6.67247 1.281360 1.074940 5.1245 67.67 -0.2087 -0.0340 0.1746 1003.4623 0.096217 -398.650243 -398.643209 -398.642265 -398.681402 26.008 -1381.774190 -1388.914615 -1396.026175 -1294.062237 4716 gdb_4717 c1c([nH]c(n1)O)C=O 7.24235 1.290110 1.095050 4.2199 61.82 -0.2296 -0.0482 0.1815 974.2260 0.085240 -414.715047 -414.708360 -414.707415 -414.745980 24.353 -1273.835112 -1280.304103 -1286.822039 -1192.358716 4717 gdb_4718 Cc1cc([nH]c1)C#C 6.71829 1.261280 1.068940 1.5676 80.85 -0.1975 0.0023 0.1998 1073.5460 0.118910 -325.542250 -325.534457 -325.533513 -325.574241 29.039 -1587.016697 -1595.459203 -1603.756754 -1486.967917 4718 gdb_4719 Cc1cc([nH]c1)C#N 6.69457 1.269100 1.073950 4.6020 73.91 -0.2277 -0.0210 0.2066 1044.8282 0.108955 -341.648022 -341.640666 -341.639722 -341.679866 26.609 -1504.785407 -1512.612955 -1520.317510 -1411.021757 4719 gdb_4720 Cc1c[nH]c(n1)C#C 6.50076 1.338510 1.117640 3.3026 76.21 -0.2131 -0.0130 0.2001 1022.8384 0.107459 -341.600869 -341.593377 -341.592432 -341.632588 27.633 -1475.196475 -1482.938681 -1490.642609 -1381.354387 4720 gdb_4721 Cc1c[nH]c(n1)C#N 6.49870 1.345990 1.122800 5.4786 69.64 -0.2427 -0.0383 0.2044 995.4189 0.097292 -357.703933 -357.696843 -357.695898 -357.735467 25.388 -1391.265892 -1398.371176 -1405.482108 -1303.685088 4721 gdb_4722 Cc1cc(oc1)C#C 7.00799 1.273960 1.085240 1.3227 76.71 -0.2130 -0.0176 0.1954 1049.6620 0.106426 -345.408168 -345.400716 -345.399772 -345.439814 27.520 -1515.149973 -1522.917907 -1530.622463 -1421.622267 4722 gdb_4723 Cc1cc(oc1)C#N 6.98070 1.281620 1.090140 5.1289 69.77 -0.2454 -0.0427 0.2027 1021.7622 0.096334 -361.511275 -361.504227 -361.503282 -361.542758 25.226 -1431.246373 -1438.378640 -1445.489572 -1343.993756 4723 gdb_4724 Cc1coc(n1)C#C 6.77206 1.351280 1.134410 1.3315 71.92 -0.2323 -0.0350 0.1973 999.7129 0.094967 -361.467610 -361.460404 -361.459459 -361.499049 26.233 -1403.846192 -1410.879313 -1417.990245 -1316.565965 4724 gdb_4725 Cc1coc(n1)C#N 6.76149 1.358660 1.139320 5.0461 65.43 -0.2639 -0.0623 0.2016 973.2393 0.084622 -377.567486 -377.560640 -377.559696 -377.598762 24.150 -1317.915110 -1324.284953 -1330.803517 -1236.909973 4725 gdb_4726 C#Cc1cc(c[nH]1)N 6.83480 1.276480 1.077110 1.9515 77.61 -0.1803 0.0037 0.1840 1036.3712 0.107953 -341.585805 -341.578158 -341.577214 -341.617291 29.086 -1465.743680 -1473.388622 -1481.093177 -1371.755382 4726 gdb_4727 c1c(c[nH]c1C#N)N 6.82123 1.284690 1.082500 5.1426 70.86 -0.2028 -0.0193 0.1835 1007.5278 0.098002 -357.691841 -357.684661 -357.683716 -357.723091 26.662 -1383.678053 -1390.726861 -1397.837793 -1295.919037 4727 gdb_4728 C#Cc1[nH]cc(n1)N 6.60352 1.359650 1.129130 3.0813 73.49 -0.1892 -0.0114 0.1777 984.9241 0.096743 -357.648666 -357.641421 -357.640476 -357.679780 27.505 -1356.585352 -1363.593372 -1370.704304 -1268.740994 4728 gdb_4729 c1c(nc([nH]1)C#N)N 6.61592 1.367430 1.134720 5.6750 67.06 -0.2123 -0.0360 0.1763 957.3647 0.086576 -373.752148 -373.745328 -373.744383 -373.783037 25.257 -1272.917067 -1279.302598 -1285.820534 -1191.308894 4729 gdb_4730 C#Cc1cc(co1)N 7.10397 1.291630 1.094430 2.1867 73.46 -0.1972 -0.0158 0.1814 1012.0052 0.095583 -361.451949 -361.444707 -361.443763 -361.483126 27.423 -1394.018774 -1401.029304 -1408.140864 -1306.574139 4730 gdb_4731 c1c(coc1C#N)N 7.08337 1.299840 1.099720 5.8065 66.73 -0.2215 -0.0406 0.1809 984.0114 0.085464 -377.555319 -377.548493 -377.547548 -377.586288 25.160 -1310.280208 -1316.662602 -1323.180538 -1229.082426 4731 gdb_4732 C#Cc1nc(co1)N 6.85767 1.375540 1.147150 1.7698 69.16 -0.2068 -0.0332 0.1735 961.1540 0.084192 -377.515171 -377.508193 -377.507249 -377.546132 26.116 -1285.086976 -1291.373989 -1297.892552 -1203.884174 4732 gdb_4733 c1c(nc(o1)C#N)N 6.85909 1.383470 1.152560 5.5698 62.84 -0.2308 -0.0600 0.1709 934.5260 0.073831 -393.615452 -393.608849 -393.607905 -393.646206 24.063 -1199.410035 -1205.043183 -1210.968751 -1124.454712 4733 gdb_4734 C#Cc1cc(c[nH]1)O 6.93409 1.277220 1.078560 0.6778 72.90 -0.1906 -0.0016 0.1890 1012.0655 0.095463 -361.463401 -361.456010 -361.455066 -361.494659 28.009 -1401.205007 -1408.122038 -1415.233598 -1313.811201 4734 gdb_4735 c1c(c[nH]c1C#N)O 6.92592 1.285030 1.083920 3.4338 66.28 -0.2170 -0.0253 0.1918 983.5126 0.085535 -377.568744 -377.561837 -377.560893 -377.599752 25.526 -1318.704516 -1325.036082 -1331.554645 -1237.531207 4735 gdb_4736 C#Cc1[nH]cc(n1)O 6.68915 1.364120 1.133060 2.5517 68.80 -0.2026 -0.0185 0.1841 960.1578 0.084570 -377.529309 -377.522448 -377.521504 -377.560112 26.095 -1293.958699 -1300.319130 -1306.837693 -1212.656750 4736 gdb_4737 c1c(nc([nH]1)C#N)O 6.70788 1.371080 1.138390 4.0610 62.44 -0.2295 -0.0440 0.1855 933.0819 0.074389 -393.631867 -393.625424 -393.624480 -393.662465 23.813 -1209.710595 -1215.444145 -1221.369712 -1134.657381 4737 gdb_4738 C#Cc1nc(co1)O 6.95590 1.378980 1.150830 0.4111 64.69 -0.2222 -0.0417 0.1805 936.9924 0.071947 -397.394043 -397.387419 -397.386474 -397.424738 24.708 -1221.349005 -1226.969603 -1232.894543 -1146.716849 4738 gdb_4739 c1c(nc(o1)C#N)O 6.96497 1.385770 1.155810 3.6918 58.43 -0.2505 -0.0693 0.1811 910.9971 0.061569 -413.493221 -413.486966 -413.486022 -413.523728 22.617 -1134.979921 -1139.942890 -1145.275461 -1066.607168 4739 gdb_4740 Cc1cc([nH]c1)C=O 6.99473 1.247630 1.065770 2.9414 74.58 -0.2238 -0.0426 0.1812 1065.9241 0.119835 -362.727977 -362.720480 -362.719536 -362.760126 27.012 -1566.886208 -1575.513829 -1583.811381 -1466.680551 4740 gdb_4741 Cc1c[nH]c(n1)C=O 5.19121 1.409840 1.116390 5.7099 70.63 -0.2377 -0.0562 0.1815 1012.5574 0.107755 -378.777177 -378.769832 -378.768888 -378.809143 26.128 -1449.155479 -1456.989302 -1464.693857 -1355.212362 4741 gdb_4742 Cc1cc(oc1)C=O 7.17912 1.252210 1.073330 4.4869 70.11 -0.2419 -0.0566 0.1852 1049.7503 0.107007 -382.587598 -382.580315 -382.579371 -382.619419 25.899 -1491.068061 -1498.941416 -1506.645971 -1397.394145 4742 gdb_4743 Cc1coc(n1)C=O 7.04127 1.319590 1.119030 3.6216 65.48 -0.2576 -0.0748 0.1828 1001.4822 0.095391 -398.646755 -398.639649 -398.638705 -398.678418 24.849 -1379.585439 -1386.680683 -1393.792243 -1292.189751 4743 gdb_4744 c1c(c[nH]c1C=O)N 7.12441 1.262080 1.073570 3.7217 71.84 -0.1972 -0.0403 0.1569 1027.7607 0.108962 -378.771882 -378.764602 -378.763658 -378.803302 26.993 -1445.832819 -1453.707430 -1461.411985 -1351.547082 4744 gdb_4745 c1c(nc([nH]1)C=O)N 5.30069 1.431660 1.128700 5.7630 68.81 -0.2077 -0.0527 0.1550 974.1576 0.097171 -394.826315 -394.819313 -394.818369 -394.857462 25.911 -1331.385845 -1338.545723 -1345.657282 -1243.306172 4745 gdb_4746 c1c(coc1C=O)N 7.29124 1.268130 1.081650 5.2166 67.31 -0.2164 -0.0547 0.1618 1011.4226 0.096159 -398.631617 -398.624565 -398.623621 -398.662899 25.805 -1370.086208 -1377.215338 -1384.326897 -1282.451438 4746 gdb_4747 c1c(nc(o1)C=O)N 7.15073 1.341210 1.130680 4.4168 63.31 -0.2243 -0.0723 0.1520 962.2454 0.084640 -414.694677 -414.687839 -414.686894 -414.725760 24.716 -1261.052754 -1267.426990 -1273.944926 -1179.670484 4747 gdb_4748 c1c(c[nH]c1C=O)O 7.21154 1.263720 1.075290 2.4881 67.10 -0.2115 -0.0457 0.1658 1002.6273 0.096469 -398.649172 -398.642159 -398.641214 -398.680339 25.897 -1381.102128 -1388.255731 -1395.366663 -1293.395195 4748 gdb_4749 c1c(nc([nH]1)C=O)O 5.36217 1.436610 1.133050 4.5166 63.84 -0.2249 -0.0602 0.1647 949.4311 0.084995 -414.706681 -414.700049 -414.699105 -414.737561 24.456 -1268.585372 -1275.088875 -1281.607439 -1187.075718 4749 gdb_4750 c1c(nc(o1)C=O)O 7.24366 1.344360 1.133920 2.8455 58.67 -0.2435 -0.0806 0.1630 937.7311 0.072361 -434.572854 -434.566354 -434.565410 -434.603695 23.308 -1196.878664 -1202.576445 -1208.502013 -1122.082101 4750 gdb_4751 Cn1ccc(c1)C#C 6.52424 1.293180 1.086860 3.1257 78.97 -0.2020 0.0165 0.2185 1055.5507 0.118998 -325.533012 -325.525300 -325.524356 -325.565136 28.454 -1581.219769 -1589.713103 -1598.010654 -1481.254447 4751 gdb_4752 Cn1ccc(c1)C#N 6.50196 1.302230 1.092550 6.7567 72.24 -0.2320 -0.0047 0.2273 1026.1210 0.109133 -341.641509 -341.634252 -341.633308 -341.673432 25.997 -1500.698441 -1508.588112 -1516.292667 -1406.984365 4752 gdb_4753 Cn1cc(nc1)C#C 6.99022 1.309100 1.110350 4.5293 74.50 -0.2142 0.0046 0.2189 1025.3779 0.107701 -341.590678 -341.583205 -341.582261 -341.622634 27.034 -1468.801531 -1476.555660 -1484.260215 -1375.108162 4753 gdb_4754 Cn1cc(nc1)C#N 6.95919 1.318140 1.116060 7.8544 67.84 -0.2485 -0.0188 0.2297 996.7673 0.097646 -357.697006 -357.689938 -357.688994 -357.728852 24.716 -1386.919137 -1394.038226 -1401.149786 -1299.534116 4754 gdb_4755 Cn1ccc(c1)C=O 6.79604 1.254440 1.066180 5.9095 72.68 -0.2272 -0.0243 0.2029 1060.4966 0.119621 -362.714456 -362.706910 -362.705966 -362.746985 26.722 -1558.401659 -1566.998532 -1575.296084 -1458.434455 4755 gdb_4756 Cn1cc(nc1)C=O 7.21180 1.270830 1.087870 7.3756 68.27 -0.2391 -0.0354 0.2037 1032.0622 0.108105 -378.768790 -378.761421 -378.760477 -378.801227 25.487 -1443.892561 -1451.711324 -1459.415879 -1350.245001 4756 gdb_4757 Cc1coc(=NC)[nH]1 6.70186 1.295230 1.100380 3.5713 70.61 -0.1828 0.0367 0.2195 1078.4152 0.129660 -379.946711 -379.938127 -379.937183 -379.980323 29.809 -1555.196970 -1564.030414 -1572.920962 -1448.915771 4757 gdb_4758 CN=c1[nH]c(co1)N 6.75293 1.312970 1.111510 4.0331 66.85 -0.1791 0.0483 0.2274 1040.1251 0.119306 -395.989996 -395.981925 -395.980981 -396.022567 29.157 -1433.754526 -1442.020702 -1450.318254 -1333.197464 4758 gdb_4759 CN=c1[nH]c(co1)O 6.85317 1.317070 1.112730 3.8299 62.22 -0.1817 0.0435 0.2252 1015.3843 0.106156 -415.866103 -415.857875 -415.856931 -415.899336 28.715 -1368.281492 -1375.560596 -1383.265152 -1274.877405 4759 gdb_4760 Cc1c[nH]c(=NC)o1 4.47434 1.530230 1.156990 3.3022 70.72 -0.1817 0.0364 0.2181 1027.9647 0.129684 -379.948300 -379.939758 -379.938814 -379.981937 29.726 -1556.194082 -1565.053882 -1573.944429 -1449.928570 4760 gdb_4761 CN=c1[nH]cc(o1)N 4.54135 1.554050 1.170090 3.9597 66.96 -0.1716 0.0535 0.2251 991.8745 0.119046 -395.991540 -395.983339 -395.982395 -396.024428 29.344 -1434.723400 -1442.908000 -1451.205551 -1334.365258 4761 gdb_4762 CN=c1[nH]cc(o1)O 4.60011 1.550530 1.170290 1.9970 62.43 -0.1810 0.0514 0.2324 970.8160 0.106211 -415.868926 -415.860765 -415.859821 -415.901953 28.515 -1370.052950 -1377.374097 -1385.078653 -1276.519596 4762 gdb_4763 Cc1coc(=NC)o1 6.64087 1.331500 1.124590 3.3431 66.59 -0.2082 0.0245 0.2326 1049.2774 0.117679 -399.819713 -399.811664 -399.810720 -399.853181 27.942 -1487.775521 -1496.056130 -1504.353681 -1388.141524 4763 gdb_4764 CN=c1occ(o1)N 6.78963 1.337130 1.131740 2.5057 62.56 -0.2102 0.0221 0.2323 1016.2523 0.106613 -415.864258 -415.856265 -415.855321 -415.897909 27.635 -1367.123738 -1374.550307 -1382.254862 -1273.981949 4764 gdb_4765 CN=c1occ(o1)O 6.79177 1.355300 1.137820 1.7753 58.18 -0.2044 0.0454 0.2498 986.7898 0.093858 -435.740609 -435.732638 -435.731694 -435.774046 26.997 -1301.803816 -1308.355637 -1315.467197 -1215.265305 4765 gdb_4766 Cc1cc([nH]c1)CO 6.06009 1.182990 1.040300 0.7733 72.73 -0.1986 0.0358 0.2344 1136.9757 0.143052 -363.901216 -363.892974 -363.892030 -363.934265 30.037 -1675.252620 -1685.189852 -1694.673396 -1562.240759 4766 gdb_4767 Cc1c[nH]c(n1)CO 6.43830 1.258350 1.072000 2.9029 68.05 -0.2052 0.0386 0.2438 1084.7783 0.131241 -379.963948 -379.955772 -379.954828 -379.997011 29.036 -1566.013343 -1575.102811 -1583.993358 -1459.387641 4767 gdb_4768 Cc1coc(n1)CN 4.60365 1.409410 1.099750 1.7140 66.83 -0.2314 0.0111 0.2424 1066.6708 0.131598 -379.957032 -379.948955 -379.948010 -379.990221 28.505 -1561.673491 -1570.825082 -1579.715002 -1455.126855 4768 gdb_4769 Cc1cc(oc1)CO 4.92140 1.296620 1.052460 1.5079 68.14 -0.2147 0.0185 0.2332 1100.9877 0.130368 -383.768265 -383.760255 -383.759311 -383.801104 28.778 -1604.095609 -1613.289871 -1622.180418 -1497.689535 4769 gdb_4770 Cc1coc(n1)CO 4.59276 1.451330 1.118130 2.7234 63.55 -0.2389 0.0026 0.2415 1028.7965 0.118691 -399.835056 -399.827124 -399.826180 -399.868005 27.701 -1497.403391 -1505.757419 -1514.054970 -1397.443718 4770 gdb_4771 CCc1cc(c[nH]1)C 5.41812 1.187380 1.055930 1.6867 79.98 -0.1898 0.0512 0.2410 1188.3876 0.166056 -327.978773 -327.970106 -327.969162 -328.012337 31.712 -1860.253568 -1871.701842 -1882.371378 -1734.449936 4771 gdb_4772 CCc1cc(co1)C 5.76952 1.202830 1.074020 0.6057 75.79 -0.2072 0.0279 0.2351 1159.4360 0.153713 -347.850078 -347.841761 -347.840816 -347.883184 30.202 -1791.767236 -1802.546585 -1812.622497 -1672.413769 4772 gdb_4773 CCc1cc(c[nH]1)N 5.43990 1.202540 1.065530 1.7346 76.33 -0.1691 0.0534 0.2225 1148.9617 0.155055 -344.022069 -344.013490 -344.012545 -344.055393 31.767 -1738.818026 -1749.432341 -1759.508253 -1619.241166 4773 gdb_4774 CCc1cc(co1)N 5.84834 1.216950 1.081050 1.4957 72.19 -0.1873 0.0318 0.2190 1120.7969 0.142881 -363.893707 -363.885580 -363.884636 -363.926441 30.085 -1670.540655 -1680.550051 -1690.033594 -1557.331128 4774 gdb_4775 CCc1cc(c[nH]1)O 5.49472 1.202670 1.066090 1.9000 71.86 -0.1797 0.0481 0.2278 1123.8479 0.142518 -363.900020 -363.891654 -363.890710 -363.933199 30.780 -1674.502119 -1684.361540 -1693.845084 -1561.571834 4775 gdb_4776 CCc1cc(co1)O 5.90202 1.217640 1.082310 2.0019 67.89 -0.1984 0.0250 0.2234 1095.8809 0.130184 -383.770175 -383.762170 -383.761226 -383.802915 29.164 -1605.294151 -1614.491551 -1623.382098 -1498.825954 4776 gdb_4777 CCc1[nH]cc(n1)C 4.44284 1.386120 1.098020 3.0634 75.34 -0.2057 0.0413 0.2470 1115.6372 0.154683 -344.043651 -344.035211 -344.034267 -344.077539 30.389 -1752.360926 -1763.062464 -1773.139004 -1633.137981 4777 gdb_4778 CCc1nc(co1)C 5.64006 1.270390 1.122260 1.0460 71.27 -0.2268 0.0137 0.2405 1107.1733 0.142290 -363.915636 -363.907486 -363.906542 -363.948859 29.031 -1684.301299 -1694.296263 -1703.779806 -1571.398625 4778 gdb_4779 CCc1nc(co1)N 5.71330 1.290090 1.132370 1.3704 67.85 -0.1967 0.0168 0.2135 1067.6646 0.131551 -379.962675 -379.954743 -379.953799 -379.995527 28.889 -1565.214524 -1574.457104 -1583.347652 -1458.456418 4779 gdb_4780 CCc1[nH]cc(n1)O 4.65380 1.382010 1.121740 2.8274 67.78 -0.1923 0.0358 0.2280 1053.8380 0.131787 -379.971876 -379.964031 -379.963087 -380.004859 28.911 -1570.988234 -1580.285408 -1589.175955 -1464.312332 4780 gdb_4781 CCc1nc(co1)O 5.76106 1.293550 1.136180 1.1878 63.66 -0.2130 0.0082 0.2213 1042.4280 0.119255 -399.841992 -399.834386 -399.833442 -399.874647 27.562 -1501.755794 -1510.314389 -1518.611941 -1401.611633 4781 gdb_4782 Cc1cc([nH]c1)NC 5.51804 1.229460 1.082650 1.3046 76.44 -0.1805 0.0563 0.2368 1141.6766 0.154813 -344.015697 -344.007108 -344.006164 -344.049194 31.141 -1734.819539 -1745.427579 -1755.504118 -1615.351238 4782 gdb_4783 Cc1cc(oc1)NC 6.60103 1.237540 1.070470 1.4289 73.34 -0.1751 0.0460 0.2211 1121.5928 0.142296 -363.889257 -363.880918 -363.879974 -363.922291 30.072 -1667.748240 -1677.624604 -1687.108147 -1554.726966 4783 gdb_4784 CNc1cc(c[nH]1)N 5.58553 1.243180 1.089860 1.6413 72.76 -0.1649 0.0578 0.2228 1103.8544 0.143839 -360.058998 -360.050512 -360.049568 -360.092199 31.169 -1613.387135 -1623.170628 -1632.654171 -1500.110465 4784 gdb_4785 CNc1cc(co1)N 6.71413 1.253670 1.077270 1.0743 69.59 -0.1654 0.0531 0.2185 1082.6263 0.131481 -379.933297 -379.925141 -379.924197 -379.965897 30.000 -1546.779565 -1555.881583 -1564.772130 -1439.863326 4785 gdb_4786 CNc1cc(c[nH]1)O 5.56995 1.247570 1.092730 2.0495 68.29 -0.1752 0.0519 0.2271 1078.1031 0.131249 -379.936893 -379.928600 -379.927656 -379.969975 30.202 -1549.036087 -1558.052136 -1566.942684 -1442.422308 4786 gdb_4787 CNc1cc(co1)O 6.81667 1.254310 1.076440 2.8398 65.22 -0.1720 0.0477 0.2197 1058.0866 0.118707 -399.809907 -399.801819 -399.800875 -399.842576 29.171 -1481.622168 -1489.878303 -1498.175855 -1381.486791 4787 gdb_4788 Cc1coc(n1)NC 6.65106 1.300700 1.109670 1.6221 68.74 -0.1940 0.0389 0.2328 1073.8753 0.131105 -379.960758 -379.952653 -379.951709 -379.993372 28.833 -1564.011589 -1573.145610 -1582.036158 -1457.104136 4788 gdb_4789 CNc1nc(co1)N 6.73372 1.321360 1.119910 1.9370 65.10 -0.1766 0.0456 0.2222 1034.2811 0.120320 -396.008061 -396.000133 -395.999188 -396.040281 28.773 -1445.090476 -1453.446386 -1461.743310 -1344.313158 4789 gdb_4790 CNc1[nH]cc(n1)O 6.45564 1.303060 1.101560 3.6378 64.53 -0.1712 0.0591 0.2304 1037.3392 0.120237 -396.013551 -396.005634 -396.004690 -396.045750 29.007 -1448.535501 -1456.898313 -1465.195864 -1347.745005 4790 gdb_4791 CNc1nc(co1)O 6.81795 1.324850 1.122310 2.5641 60.82 -0.1876 0.0388 0.2264 1009.1030 0.108005 -415.887704 -415.880084 -415.879140 -415.919682 27.502 -1381.836314 -1389.496944 -1397.201499 -1287.644703 4791 gdb_4792 Cc1cc([nH]c1)OC 4.94097 1.362820 1.082700 1.0938 72.07 -0.1770 0.0662 0.2432 1093.7528 0.142311 -363.893083 -363.884756 -363.883812 -363.925771 30.315 -1670.149089 -1680.032983 -1689.516527 -1556.910697 4792 gdb_4793 Cc1cc(oc1)OC 6.88261 1.273090 1.089020 0.7803 68.71 -0.1899 0.0422 0.2321 1083.7046 0.129738 -383.763415 -383.755274 -383.754330 -383.796641 28.849 -1601.052190 -1610.164249 -1619.054796 -1494.888963 4793 gdb_4794 COc1cc(c[nH]1)N 5.00344 1.380470 1.091270 1.2867 68.31 -0.1620 0.0719 0.2340 1056.5594 0.131205 -379.936380 -379.928055 -379.927111 -379.968914 30.435 -1548.714175 -1557.710144 -1566.600691 -1441.756521 4794 gdb_4795 COc1cc(co1)N 6.97166 1.289460 1.097460 1.1859 65.01 -0.1780 0.0494 0.2274 1044.9119 0.118914 -399.807679 -399.799727 -399.798783 -399.840357 28.782 -1480.224078 -1488.565555 -1496.863106 -1380.094349 4795 gdb_4796 COc1cc(c[nH]1)O 5.06595 1.379360 1.091700 2.1848 63.98 -0.1699 0.0672 0.2372 1032.7932 0.118538 -399.814090 -399.805888 -399.804944 -399.846642 29.547 -1484.247038 -1492.431638 -1500.729189 -1384.038243 4796 gdb_4797 Cc1c[nH]c(n1)OC 4.69443 1.489640 1.146990 1.8886 67.73 -0.1942 0.0568 0.2510 1031.2042 0.131091 -379.963967 -379.955865 -379.954921 -379.996515 28.946 -1566.025266 -1575.161169 -1584.051717 -1459.076397 4797 gdb_4798 Cc1coc(n1)OC 6.85343 1.341470 1.137880 2.5329 64.13 -0.2145 0.0302 0.2447 1033.6868 0.118626 -399.830731 -399.822925 -399.821981 -399.863136 27.449 -1494.689415 -1503.122508 -1511.420060 -1394.388376 4798 gdb_4799 COc1[nH]cc(n1)N 4.74575 1.517370 1.159840 1.7287 64.11 -0.1709 0.0621 0.2329 992.9811 0.120194 -396.010524 -396.002521 -396.001577 -396.042777 28.954 -1446.636031 -1454.944877 -1463.242429 -1345.879421 4799 gdb_4800 COc1nc(co1)N 6.93423 1.364200 1.149680 2.2661 60.56 -0.1912 0.0372 0.2284 993.9115 0.107863 -415.878365 -415.870753 -415.869809 -415.910336 27.372 -1375.976007 -1383.641657 -1391.346213 -1281.780004 4800 gdb_4801 COc1[nH]cc(n1)O 4.80484 1.519680 1.163000 2.0757 59.89 -0.1832 0.0565 0.2396 969.1998 0.107953 -415.891105 -415.883470 -415.882526 -415.923024 27.667 -1383.970472 -1391.621689 -1399.326245 -1289.741838 4801 gdb_4802 COc1nc(co1)O 7.00899 1.367720 1.152780 2.0848 56.34 -0.2052 0.0294 0.2345 968.9888 0.095594 -435.757725 -435.750446 -435.749502 -435.789437 26.022 -1312.544260 -1319.530318 -1326.641877 -1224.923296 4802 gdb_4803 c1c(c[nH]c1CO)N 6.17214 1.194930 1.045540 1.8898 69.16 -0.1758 0.0374 0.2133 1098.8660 0.132119 -379.944455 -379.936353 -379.935409 -379.977075 30.045 -1553.781310 -1562.917214 -1571.807761 -1446.877622 4803 gdb_4804 c1c(nc([nH]1)CO)N 6.52018 1.274920 1.080760 2.3448 64.67 -0.1776 0.0393 0.2169 1045.8651 0.120515 -396.011062 -396.003109 -396.002165 -396.043543 28.896 -1446.973631 -1455.313853 -1463.611404 -1346.360093 4804 gdb_4805 c1c(coc1CO)N 4.98871 1.312030 1.062250 2.5467 64.71 -0.1939 0.0213 0.2152 1062.6667 0.119542 -399.811999 -399.804188 -399.803244 -399.844429 28.678 -1482.934916 -1491.364872 -1499.662424 -1382.649566 4805 gdb_4806 c1c(nc(o1)CO)N 4.64967 1.478000 1.131040 2.9629 60.15 -0.2084 0.0065 0.2148 990.1216 0.107897 -415.881975 -415.874240 -415.873296 -415.914537 27.620 -1378.241315 -1385.829781 -1393.534337 -1284.416169 4806 gdb_4807 [NH3+]CC1=CC([O-])=CO1 5.67499 0.840430 0.734850 7.3182 79.69 -0.1896 -0.1091 0.0805 1495.7584 0.113196 -399.763237 -399.753055 -399.752111 -399.803094 32.998 -1452.336323 -1459.278455 -1467.576006 -1356.711481 4807 gdb_4808 c1c(nc(o1)CN)N 5.57656 1.298990 1.140760 2.4654 64.30 -0.2008 0.0087 0.2095 1035.8518 0.121055 -396.003249 -395.995483 -395.994539 -396.036023 28.258 -1442.070903 -1450.528469 -1458.826021 -1341.641225 4808 gdb_4809 c1c(nc(o1)CN)O 6.16829 1.294040 1.125360 1.8164 59.90 -0.2158 0.0046 0.2204 1016.3040 0.108481 -415.879777 -415.872294 -415.871350 -415.912048 27.022 -1376.862050 -1384.608649 -1392.313204 -1282.854299 4809 gdb_4810 c1c(c[nH]c1CO)O 6.27441 1.195760 1.045010 0.9857 64.74 -0.1870 0.0328 0.2199 1073.6563 0.119550 -399.822284 -399.814391 -399.813446 -399.854719 29.056 -1489.388846 -1497.767347 -1506.064271 -1389.106633 4810 gdb_4811 c1c(nc([nH]1)CO)O 6.60791 1.279510 1.083370 3.2586 60.29 -0.1914 0.0337 0.2251 1019.5890 0.108278 -415.892022 -415.884421 -415.883477 -415.924232 27.587 -1384.545898 -1392.218450 -1399.923006 -1290.499869 4811 gdb_4812 c1c(nc(o1)CO)O 4.72680 1.472960 1.131840 1.0490 56.02 -0.2250 -0.0023 0.2227 968.4501 0.095457 -435.760401 -435.752905 -435.751961 -435.792934 26.390 -1314.223474 -1321.073362 -1328.184922 -1227.117695 4812 gdb_4813 CCc1ccn(c1)C 5.33936 1.209240 1.070130 1.9326 79.79 -0.1968 0.0477 0.2445 1172.7101 0.166110 -327.968906 -327.960311 -327.959367 -328.002699 31.031 -1854.061937 -1865.555392 -1876.224927 -1728.402004 4813 gdb_4814 CCc1cn(cn1)C 5.83517 1.226570 1.094450 3.6016 75.45 -0.2128 0.0356 0.2484 1137.7563 0.155012 -344.032145 -344.023814 -344.022870 -344.065553 29.648 -1745.140807 -1755.910744 -1765.987284 -1625.616658 4814 gdb_4815 Cn1ccc(c1)CO 4.66162 1.332170 1.068270 2.9779 72.09 -0.2030 0.0387 0.2417 1097.4103 0.142970 -363.890041 -363.881806 -363.880861 -363.923335 29.547 -1668.240207 -1678.181832 -1687.664748 -1555.382085 4815 gdb_4816 Cn1cc(nc1)CO 4.94689 1.365890 1.084920 2.2895 67.69 -0.2113 0.0378 0.2491 1066.5069 0.131292 -379.950921 -379.942685 -379.941741 -379.984613 28.481 -1557.838783 -1566.890601 -1575.781148 -1451.607785 4816 gdb_4817 CNc1ccn(c1)C 6.40419 1.227010 1.049650 1.5817 77.31 -0.1650 0.0517 0.2167 1143.7345 0.154634 -344.005267 -343.996642 -343.995698 -344.039402 30.880 -1728.274620 -1738.860069 -1748.936609 -1609.206670 4817 gdb_4818 CNc1cn(cn1)C 5.12340 1.375250 1.104190 2.9219 72.66 -0.1762 0.0410 0.2172 1080.0663 0.143709 -360.073751 -360.065539 -360.064595 -360.106537 29.414 -1622.644775 -1632.600205 -1642.083749 -1509.107689 4818 gdb_4819 Cn1ccc(c1)OC 6.55911 1.260170 1.071550 1.5727 72.94 -0.1812 0.0464 0.2277 1105.6305 0.142279 -363.880521 -363.872228 -363.871284 -363.913883 29.569 -1662.266321 -1672.171550 -1681.655094 -1549.450870 4819 gdb_4820 Cn1cc(nc1)OC 7.03696 1.291340 1.106310 2.8399 68.74 -0.1917 0.0328 0.2245 1065.7767 0.131312 -379.948782 -379.940768 -379.939824 -379.981531 28.141 -1556.496541 -1565.687666 -1574.578213 -1449.673802 4820 gdb_4821 Cc1ccc([nH]1)CO 4.35549 1.396700 1.093110 2.0304 73.57 -0.1877 0.0397 0.2274 1083.5379 0.142838 -363.901108 -363.892858 -363.891913 -363.934050 30.042 -1675.184849 -1685.117061 -1694.599977 -1562.105844 4821 gdb_4822 Cc1ccc(o1)CO 4.45834 1.391320 1.129770 1.9194 68.84 -0.2135 0.0131 0.2266 1054.5722 0.130333 -383.772959 -383.764940 -383.763996 -383.805815 28.764 -1607.041136 -1616.229751 -1625.120298 -1500.645730 4822 gdb_4823 Cc1cnc(o1)CN 4.67349 1.389630 1.154450 2.5465 68.12 -0.2259 0.0050 0.2309 1048.9811 0.131876 -379.957645 -379.949688 -379.948744 -379.990659 28.275 -1562.058154 -1571.285046 -1580.175594 -1455.401704 4823 gdb_4824 Cc1cnc([nH]1)CO 4.52374 1.436480 1.112530 3.2218 68.36 -0.2041 0.0351 0.2392 1049.5339 0.131524 -379.963269 -379.955187 -379.954243 -379.996127 28.793 -1565.587264 -1574.735718 -1583.626266 -1458.832923 4824 gdb_4825 Cc1cnc(o1)CO 6.55608 1.278270 1.084130 3.3044 64.21 -0.2361 0.0016 0.2377 1058.0773 0.118750 -399.836626 -399.828703 -399.827758 -399.869488 27.587 -1498.388581 -1506.748255 -1515.045179 -1398.374314 4825 gdb_4826 Cc1[nH]c(cn1)CO 4.77788 1.341330 1.103050 2.0378 68.48 -0.2155 0.0223 0.2377 1066.4404 0.131752 -379.964915 -379.956892 -379.955948 -379.997929 28.636 -1566.620144 -1575.805621 -1584.696168 -1459.963694 4826 gdb_4827 Cc1ncc(o1)CO 4.78043 1.380850 1.140190 1.8862 64.25 -0.2362 -0.0002 0.2360 1031.4326 0.118976 -399.835230 -399.827362 -399.826418 -399.868056 27.558 -1497.512578 -1505.906766 -1514.204317 -1397.475721 4827 gdb_4828 CCc1ccc([nH]1)C 4.49296 1.302210 1.086890 1.8294 80.42 -0.1854 0.0481 0.2334 1153.5979 0.166059 -327.980814 -327.972178 -327.971234 -328.014331 31.595 -1861.534314 -1873.002041 -1883.671576 -1735.701189 4828 gdb_4829 CCc1ccc(o1)C 4.30312 1.398940 1.131770 0.1285 76.35 -0.2017 0.0265 0.2282 1102.7218 0.153629 -347.854034 -347.845740 -347.844795 -347.887101 30.152 -1794.249661 -1805.043444 -1815.119356 -1674.871722 4829 gdb_4830 CCc1ccc([nH]1)N 4.56009 1.313060 1.092970 1.3875 76.38 -0.1770 0.0544 0.2315 1120.3562 0.155196 -344.025028 -344.016516 -344.015571 -344.058360 31.278 -1740.674825 -1751.331183 -1761.407095 -1621.102986 4830 gdb_4831 CCc1ccc(o1)N 4.39392 1.412950 1.140580 1.3866 73.10 -0.1768 0.0409 0.2178 1068.0863 0.142722 -363.899811 -363.891656 -363.890712 -363.932549 30.054 -1674.370970 -1684.362795 -1693.846339 -1561.163953 4831 gdb_4832 CCc1ccc([nH]1)O 4.60697 1.322100 1.096790 0.8070 71.99 -0.1742 0.0604 0.2347 1093.2298 0.142589 -363.903689 -363.895420 -363.894475 -363.936524 30.608 -1676.804449 -1686.724739 -1696.207655 -1563.658302 4832 gdb_4833 CCc1cnc(o1)C 4.59854 1.391250 1.144770 1.7932 71.71 -0.2240 0.0126 0.2366 1078.0571 0.142339 -363.917206 -363.909070 -363.908125 -363.950241 28.920 -1685.286489 -1695.290237 -1704.773153 -1572.265843 4833 gdb_4834 CCc1cnc(o1)N 4.73063 1.404830 1.155520 1.9700 68.28 -0.1993 0.0314 0.2307 1042.3758 0.131796 -379.967938 -379.960138 -379.959194 -380.000257 28.646 -1568.517104 -1577.842515 -1586.733063 -1461.424535 4834 gdb_4835 CCc1cnc([nH]1)O 4.98077 1.320350 1.112730 2.2955 67.33 -0.1962 0.0498 0.2461 1065.7271 0.131959 -379.973239 -379.965472 -379.964527 -380.005546 28.727 -1571.843529 -1581.189648 -1590.079568 -1464.743430 4835 gdb_4836 CCc1cnc(o1)O 4.82729 1.405390 1.159900 0.7670 63.65 -0.2159 0.0257 0.2417 1019.7811 0.119678 -399.845615 -399.838185 -399.837240 -399.877681 27.118 -1504.029259 -1512.698296 -1520.995220 -1403.515495 4836 gdb_4837 CCc1ncc(o1)C 4.53463 1.409620 1.154010 1.7938 71.70 -0.2238 0.0126 0.2364 1073.6756 0.142397 -363.917048 -363.908929 -363.907985 -363.950180 28.895 -1685.187342 -1695.201758 -1704.685302 -1572.227565 4837 gdb_4838 CCc1ncc(o1)N 4.61685 1.426850 1.163450 2.5795 68.64 -0.1958 0.0250 0.2208 1038.5167 0.131447 -379.961985 -379.954022 -379.953078 -379.994736 28.792 -1564.781543 -1574.004670 -1582.895218 -1457.960058 4838 gdb_4839 CCc1[nH]c(cn1)O 4.88091 1.332240 1.121730 2.5983 67.63 -0.1932 0.0457 0.2389 1062.0963 0.131327 -379.964251 -379.956206 -379.955261 -379.997320 29.184 -1566.203478 -1575.375150 -1584.265070 -1459.581541 4839 gdb_4840 Cc1ccc([nH]1)NC 4.85597 1.309740 1.108860 1.2903 76.94 -0.1781 0.0524 0.2305 1116.9229 0.154862 -344.017570 -344.009040 -344.008096 -344.050923 30.987 -1735.994863 -1746.639926 -1756.716466 -1616.436201 4840 gdb_4841 Cc1ccc(o1)NC 4.31990 1.497970 1.146670 1.1899 73.94 -0.1720 0.0420 0.2140 1055.0073 0.142282 -363.892526 -363.884222 -363.883277 -363.925631 29.875 -1669.799566 -1679.697893 -1689.180809 -1556.822846 4841 gdb_4842 CNc1ccc(o1)N 4.42629 1.496280 1.151600 1.9716 69.81 -0.1735 0.0408 0.2143 1025.5811 0.131335 -379.937173 -379.929013 -379.928069 -379.970067 29.561 -1549.211789 -1558.311297 -1567.201845 -1442.480039 4842 gdb_4843 CNc1ccc([nH]1)O 5.11021 1.309150 1.116280 0.2139 68.35 -0.1711 0.0627 0.2338 1061.0461 0.131271 -379.940044 -379.931832 -379.930888 -379.973028 30.040 -1551.013368 -1560.080245 -1568.970793 -1444.338093 4843 gdb_4844 Cc1ncc(o1)NC 4.65771 1.477210 1.159840 2.6091 69.50 -0.1905 0.0259 0.2164 1032.2745 0.131022 -379.955040 -379.946935 -379.945991 -379.988002 28.607 -1560.423493 -1569.557514 -1578.448061 -1453.734413 4844 gdb_4845 CNc1cnc(o1)N 5.03486 1.419630 1.178470 2.6589 64.87 -0.2012 0.0295 0.2307 1006.2650 0.120324 -396.005013 -395.997274 -395.996330 -396.037327 28.177 -1443.177829 -1451.652338 -1459.949889 -1342.459497 4845 gdb_4846 CNc1cnc([nH]1)O 5.43394 1.322090 1.136160 2.0174 63.84 -0.1890 0.0529 0.2419 1030.4213 0.120638 -396.009195 -396.001474 -396.000530 -396.041576 28.200 -1445.802071 -1454.287876 -1462.585427 -1345.125782 4846 gdb_4847 CNc1cnc(o1)O 5.12511 1.422790 1.182180 1.0884 60.37 -0.2185 0.0232 0.2417 983.8120 0.108209 -415.883086 -415.875722 -415.874778 -415.915127 26.637 -1378.938477 -1386.759749 -1394.464305 -1284.786399 4847 gdb_4848 Cc1cnc(o1)NC 6.49677 1.306740 1.105620 1.8860 69.46 -0.1917 0.0352 0.2269 1075.6951 0.131180 -379.962518 -379.954429 -379.953485 -379.995046 28.702 -1565.116005 -1574.260066 -1583.150614 -1458.154586 4848 gdb_4849 CNc1ncc(o1)N 6.64433 1.311050 1.111770 2.9078 65.29 -0.1936 0.0337 0.2273 1042.6856 0.120176 -396.006800 -395.998850 -395.997906 -396.039136 28.443 -1444.299187 -1452.641292 -1460.938843 -1343.594660 4849 gdb_4850 CNc1[nH]c(cn1)O 4.95490 1.411670 1.133700 2.3087 64.34 -0.1731 0.0607 0.2338 1017.4576 0.120106 -396.004589 -395.996546 -395.995602 -396.037461 28.826 -1442.911765 -1451.195511 -1459.493063 -1342.543583 4850 gdb_4851 Cc1ccc([nH]1)OC 6.24659 1.271290 1.070540 1.0690 73.07 -0.1729 0.0613 0.2343 1109.6852 0.142286 -363.894901 -363.886585 -363.885641 -363.927618 30.171 -1671.289900 -1681.180697 -1690.664241 -1558.069706 4851 gdb_4852 Cc1ccc(o1)OC 4.32855 1.572170 1.170250 1.2523 69.17 -0.1846 0.0394 0.2240 1013.8548 0.129653 -383.766607 -383.758446 -383.757502 -383.800986 28.692 -1603.055199 -1612.154707 -1621.045255 -1497.615489 4852 gdb_4853 COc1ccc([nH]1)N 6.35795 1.278890 1.077450 0.4090 68.51 -0.1704 0.0648 0.2352 1075.5384 0.131320 -379.938574 -379.930290 -379.929346 -379.971555 29.853 -1550.090930 -1559.112626 -1568.003174 -1443.413772 4853 gdb_4854 COc1ccc(o1)N 4.43854 1.569400 1.175400 2.1570 65.09 -0.1865 0.0377 0.2243 984.9271 0.118670 -399.811250 -399.803239 -399.802295 -399.845048 28.416 -1482.464912 -1490.769366 -1499.066918 -1383.037994 4854 gdb_4855 COc1ccc([nH]1)O 6.41883 1.288060 1.080150 0.2621 64.06 -0.1633 0.0732 0.2365 1047.5976 0.118648 -399.816262 -399.808201 -399.807257 -399.848578 29.317 -1485.609987 -1493.883066 -1502.180617 -1385.253100 4855 gdb_4856 Cc1[nH]c(cn1)OC 6.63778 1.283550 1.090350 2.8899 68.62 -0.1918 0.0468 0.2386 1078.6427 0.131047 -379.955765 -379.947677 -379.946733 -379.988428 28.773 -1560.878437 -1570.023125 -1578.913673 -1454.001731 4856 gdb_4857 Cc1ncc(o1)OC 4.82420 1.496760 1.188110 2.6229 64.73 -0.2139 0.0161 0.2300 998.5190 0.118354 -399.827946 -399.820010 -399.819066 -399.861098 27.412 -1492.941802 -1501.293320 -1509.590871 -1393.109513 4857 gdb_4858 COc1cnc(o1)N 5.09612 1.478240 1.203160 2.1879 61.00 -0.1969 0.0336 0.2305 967.6480 0.107837 -415.878028 -415.870444 -415.869499 -415.910286 27.079 -1375.764537 -1383.447757 -1391.151685 -1281.748628 4858 gdb_4859 COc1cnc([nH]1)O 5.71981 1.339640 1.156990 2.4017 59.91 -0.1971 0.0530 0.2502 997.5556 0.107776 -415.882058 -415.874432 -415.873488 -415.914574 27.267 -1378.293398 -1385.950263 -1393.654818 -1284.439387 4859 gdb_4860 COc1cnc(o1)O 5.19138 1.482200 1.207570 1.4901 56.53 -0.2114 0.0292 0.2406 944.8267 0.095682 -435.755731 -435.748515 -435.747571 -435.787701 25.620 -1311.293007 -1318.318598 -1325.430157 -1223.833940 4860 gdb_4861 Cc1cnc([nH]1)OC 6.71554 1.297290 1.102270 2.2702 68.49 -0.1927 0.0520 0.2446 1072.0308 0.131271 -379.963326 -379.955241 -379.954297 -379.995852 28.723 -1565.623032 -1574.769604 -1583.660151 -1458.660358 4861 gdb_4862 Cc1cnc(o1)OC 6.65257 1.348570 1.137260 0.3393 64.69 -0.2116 0.0281 0.2397 1034.6631 0.118993 -399.835999 -399.828262 -399.827318 -399.868230 27.162 -1497.995132 -1506.471524 -1514.769075 -1397.584907 4862 gdb_4863 COc1[nH]c(cn1)N 6.83515 1.307150 1.110000 1.8658 64.18 -0.1860 0.0568 0.2428 1037.0796 0.120367 -396.006463 -395.998483 -395.997539 -396.038897 28.421 -1444.087717 -1452.410996 -1460.708548 -1343.444686 4863 gdb_4864 COc1ncc(o1)N 6.80554 1.353350 1.143990 1.1264 60.62 -0.2144 0.0262 0.2405 1001.8234 0.107959 -415.880611 -415.873001 -415.872057 -415.912667 26.908 -1377.385393 -1385.052298 -1392.756853 -1283.242727 4864 gdb_4865 COc1[nH]c(cn1)O 6.88441 1.316720 1.113060 1.3910 59.84 -0.1829 0.0635 0.2464 1009.5839 0.107715 -415.883401 -415.875632 -415.874688 -415.915489 27.743 -1379.136143 -1386.703274 -1394.407829 -1285.013558 4865 gdb_4866 c1cc([nH]c1CO)N 4.58875 1.345840 1.096530 2.0229 69.57 -0.1814 0.0395 0.2208 1060.5353 0.132130 -379.947600 -379.939492 -379.938547 -379.980431 29.788 -1555.754826 -1564.886964 -1573.776884 -1448.983542 4866 gdb_4867 c1cc(oc1CO)N 4.60373 1.391030 1.135900 2.5790 65.80 -0.1873 0.0266 0.2139 1022.7476 0.119345 -399.819296 -399.811378 -399.810434 -399.851893 28.751 -1487.513850 -1495.876662 -1504.174214 -1387.333293 4867 gdb_4868 c1c([nH]c(n1)CO)N 4.71463 1.393050 1.118380 2.8094 64.83 -0.1965 0.0291 0.2257 1025.0722 0.120988 -396.008264 -396.000491 -395.999547 -396.040681 28.327 -1445.217860 -1453.671034 -1461.968586 -1344.564162 4868 gdb_4869 c1c(oc(n1)CO)N 5.01092 1.373610 1.163750 2.7626 61.94 -0.2043 0.0085 0.2128 997.3175 0.108167 -415.880357 -415.872709 -415.871765 -415.912896 27.380 -1377.226005 -1384.869065 -1392.573620 -1283.386427 4869 gdb_4870 c1c(oc(n1)N)CO 4.96041 1.385170 1.148740 2.4334 60.95 -0.2099 0.0174 0.2274 997.5846 0.108389 -415.886520 -415.878966 -415.878022 -415.918658 27.352 -1381.093343 -1388.795389 -1396.499944 -1287.002134 4870 gdb_4871 [NH3+]CC1=CC=C([O-])O1 2.74169 1.459200 0.957130 2.6869 70.94 -0.2482 -0.0744 0.1739 1176.0325 0.115662 -399.838284 -399.828791 -399.827847 -399.873695 31.983 -1499.428990 -1506.803476 -1515.101028 -1401.014244 4871 gdb_4872 [NH3+]CC1=CN=C([O-])O1 2.92502 1.419640 0.960590 4.1285 66.14 -0.2690 -0.0936 0.1755 1157.7387 0.104063 -415.891316 -415.881986 -415.881042 -415.926650 30.839 -1384.102876 -1390.690466 -1398.395021 -1292.017186 4872 gdb_4873 c1cc([nH]c1CO)O 4.61603 1.359210 1.101070 1.7273 65.09 -0.1846 0.0422 0.2268 1033.5172 0.119655 -399.826601 -399.818803 -399.817859 -399.858926 28.887 -1492.097803 -1500.535916 -1508.833468 -1391.746564 4873 gdb_4874 c1c([nH]c(n1)O)CO 6.74009 1.229940 1.053610 3.4502 60.18 -0.1965 0.0440 0.2404 1043.7849 0.108164 -415.888651 -415.880956 -415.880012 -415.921250 27.558 -1382.430565 -1390.044132 -1397.748687 -1288.628637 4874 gdb_4875 c1c([nH]c(n1)CO)O 4.78017 1.395520 1.122120 2.3368 60.46 -0.2006 0.0297 0.2303 1000.4317 0.108350 -415.885677 -415.878111 -415.877167 -415.917935 27.516 -1380.564353 -1388.258868 -1395.963424 -1286.548445 4875 gdb_4876 CCC1=CNC(=N)O1 4.69364 1.416780 1.159690 3.4645 69.27 -0.1874 0.0338 0.2211 1035.8209 0.130856 -379.955582 -379.947544 -379.946600 -379.988395 29.077 -1560.763603 -1569.939667 -1578.830214 -1453.981024 4876 gdb_4877 CCc1c[nH]c(=O)[nH]1 4.87287 1.339620 1.120150 4.0242 67.51 -0.1886 0.0430 0.2316 1057.3558 0.131788 -379.990711 -379.982797 -379.981853 -380.023157 29.055 -1582.807366 -1592.061242 -1600.951789 -1475.794491 4877 gdb_4878 CCc1c[nH]c(=O)o1 4.75968 1.418270 1.163950 4.6702 63.90 -0.2115 0.0270 0.2385 1014.3182 0.119364 -399.864771 -399.857186 -399.856242 -399.896973 27.530 -1516.049821 -1524.621594 -1532.919146 -1415.621398 4878 gdb_4879 CCC1=COC(=N)N1 4.98014 1.347160 1.130460 3.7852 68.61 -0.1887 0.0335 0.2222 1056.8851 0.130965 -379.953358 -379.945394 -379.944450 -379.985973 29.056 -1559.368023 -1568.590522 -1577.481070 -1452.461197 4879 gdb_4880 CCC1=COC(=N)O1 4.85653 1.425260 1.174740 3.8555 64.72 -0.2168 0.0202 0.2369 1013.5331 0.118934 -399.826266 -399.818850 -399.817906 -399.858323 27.123 -1491.887587 -1500.565409 -1508.862961 -1391.368176 4880 gdb_4881 CCc1coc(=O)[nH]1 5.03551 1.345470 1.131660 5.2215 63.25 -0.2132 0.0266 0.2398 1036.0259 0.119436 -399.862269 -399.854707 -399.853763 -399.894467 27.492 -1514.479794 -1523.065999 -1531.363551 -1414.048861 4881 gdb_4882 CCc1coc(=O)o1 6.56096 1.288910 1.091820 5.0847 59.19 -0.2400 0.0147 0.2547 1037.7866 0.107025 -419.734881 -419.727668 -419.726724 -419.766801 25.887 -1446.813616 -1454.730269 -1462.434825 -1352.945800 4882 gdb_4883 CNC1=CNC(=N)O1 4.84549 1.480550 1.178960 4.1580 66.26 -0.1744 0.0476 0.2221 993.2834 0.119672 -395.991719 -395.983833 -395.982889 -396.024107 28.666 -1434.835724 -1443.217989 -1451.515541 -1334.163828 4883 gdb_4884 CNc1c[nH]c(=O)o1 4.87750 1.493410 1.180150 5.2349 61.12 -0.1884 0.0442 0.2326 971.4829 0.107850 -415.901917 -415.894222 -415.893277 -415.934258 27.424 -1390.755099 -1398.368666 -1406.072594 -1296.791274 4884 gdb_4885 CNC1=COC(=N)O1 4.97711 1.503040 1.191040 4.5427 61.95 -0.1974 0.0388 0.2362 970.2559 0.107616 -415.863681 -415.856266 -415.855322 -415.895694 26.871 -1366.761665 -1374.550934 -1382.255490 -1272.592017 4885 gdb_4886 CNc1coc(=O)[nH]1 5.27878 1.388620 1.151520 5.7927 60.20 -0.2011 0.0360 0.2372 995.1810 0.108102 -415.898206 -415.890671 -415.889727 -415.930426 27.072 -1388.426413 -1396.140382 -1403.844937 -1294.386660 4886 gdb_4887 CNc1coc(=O)o1 5.05476 1.498100 1.191460 5.6921 56.97 -0.2130 0.0312 0.2442 951.2690 0.095765 -435.772780 -435.765584 -435.764640 -435.804667 25.625 -1321.991408 -1329.029549 -1336.141109 -1234.480258 4887 gdb_4888 COC1=CNC(=N)O1 4.97167 1.510880 1.205820 3.0509 61.84 -0.1863 0.0412 0.2275 958.9639 0.107013 -415.865710 -415.857977 -415.857033 -415.898164 27.526 -1368.034881 -1375.624602 -1383.329158 -1274.141964 4888 gdb_4889 COc1c[nH]c(=O)[nH]1 5.37310 1.386970 1.168980 3.7150 60.05 -0.1910 0.0461 0.2371 983.6890 0.107499 -415.898986 -415.891179 -415.890235 -415.931587 27.670 -1388.915870 -1396.459156 -1404.163712 -1295.115198 4889 gdb_4890 COc1c[nH]c(=O)o1 5.03023 1.519410 1.208220 3.8930 56.73 -0.2058 0.0360 0.2418 937.4125 0.095282 -435.775534 -435.768069 -435.767125 -435.807833 26.165 -1323.719568 -1330.588909 -1337.700468 -1236.466951 4890 gdb_4891 COC1=COC(=N)N1 5.42476 1.409520 1.180490 3.3441 61.37 -0.1940 0.0370 0.2310 980.8110 0.107064 -415.860987 -415.853364 -415.852420 -415.893383 27.329 -1365.071156 -1372.729903 -1380.434459 -1271.141844 4891 gdb_4892 COC1=COC(=N)O1 5.12986 1.529480 1.220510 3.1988 57.66 -0.2134 0.0300 0.2435 936.1362 0.094977 -435.736379 -435.729156 -435.728212 -435.768413 25.642 -1299.149453 -1306.170651 -1313.282211 -1211.730547 4892 gdb_4893 COc1coc(=O)[nH]1 5.52351 1.399510 1.181150 4.9722 56.08 -0.2156 0.0298 0.2454 962.0904 0.095211 -435.769701 -435.762281 -435.761337 -435.802031 26.049 -1320.059308 -1326.956887 -1334.068446 -1232.826144 4893 gdb_4894 COc1coc(=O)o1 5.21605 1.523160 1.221070 4.4409 52.73 -0.2339 0.0217 0.2556 917.4141 0.083119 -455.645111 -455.638102 -455.637158 -455.677036 24.403 -1254.148900 -1260.415832 -1266.934396 -1173.399159 4894 gdb_4895 OCC1=CNC(=N)O1 4.88603 1.406330 1.156340 2.3042 61.89 -0.1979 0.0181 0.2160 988.6318 0.107651 -415.874081 -415.866422 -415.865478 -415.906430 27.598 -1373.287759 -1380.923916 -1388.628471 -1279.328954 4895 gdb_4896 c1c([nH]c(=O)[nH]1)CO 6.64679 1.247200 1.057280 4.3879 60.02 -0.1883 0.0452 0.2335 1035.1903 0.107823 -415.907429 -415.899456 -415.898511 -415.941176 27.952 -1394.213929 -1401.653048 -1409.356976 -1301.132381 4896 gdb_4897 c1c(oc(=O)[nH]1)CO 6.51706 1.278790 1.085100 3.8584 56.24 -0.2175 0.0197 0.2371 1003.9844 0.096017 -435.782092 -435.774823 -435.773879 -435.813955 26.099 -1327.834772 -1334.827105 -1341.938664 -1240.308562 4897 gdb_4898 OCC1=COC(=N)N1 6.63028 1.253300 1.069310 2.5981 61.13 -0.1953 0.0258 0.2211 1035.3049 0.107552 -415.871053 -415.863378 -415.862433 -415.903350 27.641 -1371.387662 -1379.013778 -1386.717706 -1277.396226 4898 gdb_4899 OCC1=COC(=N)O1 5.03105 1.422570 1.172050 2.7217 57.31 -0.2272 0.0049 0.2321 965.1379 0.095604 -435.743819 -435.736705 -435.735760 -435.775632 25.696 -1303.818120 -1310.907717 -1318.018649 -1216.260534 4899 gdb_4900 c1c([nH]c(=O)o1)CO 6.82987 1.260820 1.071470 6.0242 55.93 -0.2134 0.0291 0.2425 1011.7418 0.095448 -435.778358 -435.770755 -435.769811 -435.811271 26.418 -1325.491653 -1332.274398 -1339.385958 -1238.624327 4900 gdb_4901 c1c(oc(=O)o1)CO 6.72676 1.289810 1.096730 3.9245 52.06 -0.2462 0.0060 0.2523 982.6707 0.083653 -455.651582 -455.644669 -455.643724 -455.683194 24.507 -1258.209511 -1264.536684 -1271.054620 -1177.263360 4901 gdb_4902 Cc1cc(c[nH]1)CO 6.30550 1.165320 1.012950 3.0255 72.29 -0.1964 0.0426 0.2390 1150.3475 0.142888 -363.899911 -363.891603 -363.890659 -363.933005 30.177 -1674.433720 -1684.329537 -1693.813081 -1561.450097 4902 gdb_4903 Cc1cc(co1)CO 6.63853 1.174430 1.020670 1.8113 67.96 -0.2135 0.0207 0.2341 1127.7569 0.130408 -383.769645 -383.761659 -383.760715 -383.802326 28.751 -1604.961572 -1614.170894 -1623.061441 -1498.456351 4903 gdb_4904 Cc1[nH]cc(n1)CO 6.47065 1.231320 1.047980 1.9101 67.95 -0.2052 0.0405 0.2457 1100.6884 0.130989 -379.962759 -379.954425 -379.953481 -379.996438 29.208 -1565.267235 -1574.257556 -1583.148104 -1459.028078 4904 gdb_4905 Cc1nc(co1)CO 6.73434 1.238710 1.060070 0.4831 63.79 -0.2264 0.0145 0.2410 1077.9769 0.118520 -399.833983 -399.825949 -399.825005 -399.867032 27.856 -1496.730074 -1505.020096 -1513.317647 -1396.833151 4905 gdb_4906 CCc1cc([nH]c1)C 4.88157 1.228780 1.055260 1.8527 79.85 -0.1901 0.0509 0.2410 1181.3534 0.166025 -327.978870 -327.970200 -327.969256 -328.012430 31.706 -1860.314436 -1871.760828 -1882.430364 -1734.508295 4906 gdb_4907 CCc1c[nH]c(n1)C 4.63256 1.337270 1.111420 3.2485 75.49 -0.2066 0.0385 0.2452 1117.5527 0.154645 -344.044054 -344.035601 -344.034657 -344.077564 30.415 -1752.613812 -1763.307193 -1773.383732 -1633.153668 4907 gdb_4908 CCc1cc([nH]c1)N 4.97259 1.238070 1.061240 1.5995 75.70 -0.1800 0.0574 0.2374 1145.8230 0.155169 -344.023244 -344.014712 -344.013767 -344.056526 31.422 -1739.555349 -1750.199157 -1760.275069 -1619.952134 4908 gdb_4909 CCc1cc([nH]c1)O 5.04114 1.243570 1.064440 0.9465 71.14 -0.1788 0.0647 0.2435 1118.2608 0.142528 -363.902024 -363.893722 -363.892777 -363.934853 30.766 -1675.759647 -1685.659229 -1695.142145 -1562.609734 4909 gdb_4910 CCc1c[nH]c(n1)O 6.41924 1.240620 1.053170 1.8119 66.51 -0.1979 0.0571 0.2550 1094.4759 0.131711 -379.973818 -379.966032 -379.965088 -380.006081 28.954 -1572.206857 -1581.541053 -1590.431601 -1465.079148 4910 gdb_4911 CCc1cc(oc1)C 5.08748 1.233920 1.064840 0.6264 75.53 -0.2074 0.0274 0.2348 1158.6506 0.153656 -347.849746 -347.841429 -347.840485 -347.882872 30.201 -1791.558903 -1802.338252 -1812.414792 -1672.217986 4911 gdb_4912 CCc1coc(n1)C 6.47743 1.226910 1.051630 0.9482 70.83 -0.2269 0.0150 0.2419 1138.0814 0.142120 -363.915417 -363.907234 -363.906289 -363.948596 29.073 -1684.163875 -1694.138131 -1703.621047 -1571.233590 4912 gdb_4913 CCc1cc(oc1)N 5.19792 1.249400 1.074940 1.5259 71.95 -0.1813 0.0431 0.2244 1119.1900 0.142706 -363.896122 -363.887946 -363.887002 -363.928865 30.205 -1672.056089 -1682.034737 -1691.518280 -1558.852210 4913 gdb_4914 CCc1coc(n1)N 6.60012 1.246500 1.063260 1.4871 67.12 -0.2023 0.0362 0.2385 1096.4422 0.131593 -379.966686 -379.958872 -379.957928 -379.998990 28.858 -1567.731463 -1577.048089 -1585.938636 -1460.629481 4914 gdb_4915 CCc1coc(n1)O 6.71673 1.246450 1.065140 2.4648 62.53 -0.2200 0.0282 0.2482 1073.3452 0.119097 -399.841106 -399.833545 -399.832601 -399.873264 27.584 -1501.199821 -1509.786654 -1518.084206 -1400.743788 4915 gdb_4916 Cc1cc(c[nH]1)NC 6.46852 1.202900 1.030190 1.3999 76.89 -0.1658 0.0566 0.2224 1161.4503 0.154539 -344.016508 -344.007862 -344.006918 -344.049609 31.617 -1735.328449 -1745.900720 -1755.977260 -1615.611654 4916 gdb_4917 Cc1[nH]cc(n1)NC 6.35758 1.266460 1.075750 2.6000 72.76 -0.1729 0.0434 0.2163 1110.1914 0.143224 -360.085305 -360.076851 -360.075907 -360.118671 30.273 -1629.895014 -1639.698587 -1649.182131 -1516.721883 4917 gdb_4918 CNc1cc([nH]c1)N 6.59189 1.212380 1.037120 0.8340 72.78 -0.1598 0.0633 0.2231 1124.2687 0.143763 -360.060936 -360.052477 -360.051533 -360.093574 31.331 -1614.603247 -1624.403683 -1633.887226 -1500.973290 4918 gdb_4919 CNc1cc([nH]c1)O 6.68392 1.217650 1.039230 0.8689 67.97 -0.1616 0.0710 0.2326 1096.6561 0.130996 -379.939887 -379.931549 -379.930605 -379.972288 30.745 -1550.914849 -1559.902660 -1568.793208 -1443.873736 4919 gdb_4920 CNc1c[nH]c(n1)O 6.56932 1.288700 1.089280 1.4134 63.95 -0.1704 0.0658 0.2362 1044.6396 0.120358 -396.015501 -396.007704 -396.006760 -396.047383 28.869 -1449.759143 -1458.197257 -1466.494808 -1348.769727 4920 gdb_4921 Cc1cc(co1)NC 6.71745 1.213540 1.043700 1.4593 72.67 -0.1834 0.0347 0.2182 1136.5039 0.142332 -363.888167 -363.879959 -363.879015 -363.920750 29.973 -1667.064255 -1677.022823 -1686.506366 -1553.759975 4921 gdb_4922 Cc1nc(co1)NC 6.64378 1.272410 1.086560 1.0580 68.48 -0.1913 0.0198 0.2111 1088.2019 0.130853 -379.957566 -379.949439 -379.948495 -379.990362 28.857 -1562.008580 -1571.128796 -1580.019344 -1455.215334 4922 gdb_4923 CNc1cc(oc1)N 6.85465 1.229360 1.053120 1.1560 68.91 -0.1688 0.0536 0.2224 1096.1647 0.131404 -379.935035 -379.926966 -379.926022 -379.967199 30.008 -1547.870175 -1557.026787 -1565.917334 -1440.680343 4923 gdb_4924 CNc1coc(n1)N 6.77376 1.294430 1.099560 0.4242 64.59 -0.1788 0.0445 0.2233 1046.5031 0.120349 -396.009190 -396.001437 -396.000492 -396.041039 28.676 -1445.798934 -1454.264658 -1462.561582 -1344.788810 4924 gdb_4925 CNc1coc(n1)O 6.91221 1.293480 1.100900 2.1537 60.05 -0.1902 0.0384 0.2286 1024.1983 0.107847 -415.884014 -415.876507 -415.875563 -415.915725 27.423 -1379.520806 -1387.252344 -1394.956900 -1285.161650 4925 gdb_4926 Cc1cc(c[nH]1)OC 6.58371 1.234920 1.053660 2.3925 72.66 -0.1822 0.0514 0.2337 1122.4876 0.142098 -363.891492 -363.883098 -363.882154 -363.924400 30.362 -1669.150722 -1678.992573 -1688.476117 -1556.050383 4926 gdb_4927 Cc1[nH]cc(n1)OC 4.69640 1.485760 1.144870 2.6680 68.56 -0.1869 0.0353 0.2222 1030.7271 0.130806 -379.960100 -379.951836 -379.950892 -379.993760 28.937 -1563.598688 -1572.632935 -1581.523483 -1457.347609 4927 gdb_4928 COc1cc([nH]c1)N 6.71326 1.244990 1.061120 1.8206 68.58 -0.1736 0.0578 0.2314 1085.4893 0.131327 -379.936110 -379.927910 -379.926966 -379.968524 30.066 -1548.544747 -1557.619155 -1566.509703 -1441.511792 4928 gdb_4929 COc1c[nH]c(n1)N 4.79400 1.506460 1.157280 2.8024 64.64 -0.1744 0.0496 0.2240 993.6537 0.120157 -396.008312 -396.000349 -395.999405 -396.040730 28.775 -1445.247981 -1453.581928 -1461.879479 -1344.594910 4929 gdb_4930 COc1cc([nH]c1)O 6.80165 1.250640 1.063530 1.1249 63.87 -0.1745 0.0694 0.2440 1058.0946 0.118574 -399.814989 -399.806916 -399.805971 -399.847159 29.474 -1484.811168 -1493.076717 -1501.373641 -1384.362665 4930 gdb_4931 COc1c[nH]c(n1)O 4.87413 1.509650 1.161070 1.4538 60.01 -0.1817 0.0561 0.2379 969.6656 0.107862 -415.889463 -415.881836 -415.880891 -415.921614 27.590 -1382.940102 -1390.596340 -1398.300268 -1288.857050 4931 gdb_4932 Cc1cc(co1)OC 6.83292 1.246660 1.068480 0.4782 68.49 -0.2004 0.0288 0.2292 1097.1717 0.129952 -383.762120 -383.754183 -383.753239 -383.794490 28.647 -1600.239566 -1609.479636 -1618.370184 -1493.539191 4932 gdb_4933 Cc1nc(co1)OC 4.93487 1.479100 1.154460 0.8175 64.43 -0.2067 0.0099 0.2166 1011.2391 0.118400 -399.830274 -399.822323 -399.821379 -399.863329 27.531 -1494.402643 -1502.744748 -1511.042300 -1394.509486 4933 gdb_4934 COc1cc(oc1)N 6.97724 1.263710 1.078600 1.2038 64.82 -0.1794 0.0478 0.2272 1056.9434 0.119022 -399.809082 -399.801289 -399.800344 -399.841018 28.688 -1481.104473 -1489.545724 -1497.842648 -1380.509132 4934 gdb_4935 COc1coc(n1)N 5.06887 1.502300 1.168590 2.0040 60.64 -0.1888 0.0345 0.2233 972.7003 0.107817 -415.881679 -415.874057 -415.873113 -415.913909 27.417 -1378.055572 -1385.714947 -1393.419503 -1284.022093 4935 gdb_4936 c1c(c[nH]c1N)CO 6.44662 1.173510 1.018550 2.9092 68.21 -0.1853 0.0489 0.2342 1113.6809 0.132035 -379.944351 -379.936204 -379.935260 -379.977071 29.899 -1553.716049 -1562.823715 -1571.714262 -1446.875112 4936 gdb_4937 c1c(coc1N)CO 6.78430 1.189490 1.029040 3.0367 64.42 -0.1872 0.0362 0.2234 1087.2555 0.119483 -399.816144 -399.808325 -399.807381 -399.848369 28.748 -1485.535941 -1493.960877 -1502.258429 -1385.121951 4937 gdb_4938 c1c(nc(o1)N)CO 6.86482 1.257370 1.070900 1.1072 60.05 -0.2021 0.0359 0.2380 1037.4548 0.107961 -415.885142 -415.877448 -415.876504 -415.917441 27.658 -1380.228636 -1387.842830 -1395.547386 -1286.238455 4938 gdb_4939 [NH3+]CC1=COC([O-])=C1 5.20614 1.271040 1.085970 4.8029 63.43 -0.2389 -0.0104 0.2285 1055.4533 0.119639 -399.834967 -399.827502 -399.826558 -399.867066 27.286 -1497.347543 -1505.994617 -1514.292169 -1396.854487 4939 gdb_4940 [NH3+]CC1=COC([O-])=N1 4.94864 1.405320 1.140950 6.0920 59.91 -0.2128 0.0198 0.2326 994.6715 0.109116 -415.904759 -415.897533 -415.896589 -415.936502 26.569 -1392.538480 -1400.446348 -1408.150904 -1298.199404 4940 gdb_4941 c1c(c[nH]c1O)CO 6.55603 1.179260 1.019580 2.5223 63.66 -0.1853 0.0551 0.2404 1085.8006 0.119425 -399.822946 -399.815035 -399.814091 -399.855205 29.205 -1489.804257 -1498.171462 -1506.469014 -1389.411603 4941 gdb_4942 c1c(nc([nH]1)O)CO 6.67377 1.250860 1.060370 0.5994 59.41 -0.1973 0.0575 0.2548 1035.5434 0.108088 -415.892850 -415.885154 -415.884210 -415.925383 27.738 -1385.065475 -1392.678414 -1400.382970 -1291.222132 4942 gdb_4943 CCn1ccc(c1)C 4.92644 1.270530 1.108750 1.8906 79.46 -0.1953 0.0503 0.2456 1144.5686 0.165985 -327.972209 -327.963690 -327.962745 -328.005688 31.120 -1856.134599 -1867.675744 -1878.344653 -1730.277629 4943 gdb_4944 CCn1ccc(c1)N 4.95469 1.290850 1.117550 1.7676 76.01 -0.1712 0.0529 0.2241 1105.8239 0.155037 -344.015602 -344.007213 -344.006269 -344.048840 31.074 -1734.759926 -1745.493467 -1755.570007 -1615.129100 4944 gdb_4945 CCn1ccc(c1)O 5.00918 1.293190 1.119260 1.7889 71.49 -0.1831 0.0478 0.2309 1081.3646 0.142486 -363.893633 -363.885461 -363.884517 -363.926668 30.121 -1670.494219 -1680.475377 -1689.958921 -1557.473573 4945 gdb_4946 CCn1cc(nc1)C 5.14984 1.288380 1.119880 3.6815 74.97 -0.2109 0.0377 0.2486 1116.3899 0.154797 -344.034985 -344.026692 -344.025747 -344.068267 29.760 -1746.922933 -1757.716715 -1767.792627 -1627.319717 4946 gdb_4947 CCn1cc(nc1)N 5.29384 1.301480 1.127960 3.2315 71.64 -0.1812 0.0395 0.2206 1079.0587 0.144116 -360.082389 -360.074344 -360.073400 -360.115083 29.573 -1628.065198 -1638.125422 -1647.608966 -1514.470381 4947 gdb_4948 CCn1cc(nc1)O 5.36665 1.305480 1.131810 3.1944 67.16 -0.1959 0.0328 0.2287 1053.5823 0.131912 -379.963487 -379.955820 -379.954876 -379.995848 28.254 -1565.724061 -1575.132931 -1584.023479 -1458.657848 4948 gdb_4949 N=C1NC=CNC1=O 3.27664 2.450820 1.402100 6.2082 65.51 -0.2008 -0.0239 0.1768 809.8712 0.098253 -394.826906 -394.820317 -394.819373 -394.857663 25.244 -1331.756703 -1339.175742 -1346.287302 -1243.432301 4949 gdb_4950 N=C1NC=COC1=N 3.29499 2.514490 1.426160 3.7939 65.06 -0.2089 -0.0339 0.1750 800.6071 0.098021 -394.802006 -394.795450 -394.794506 -394.832826 24.933 -1316.131729 -1323.571476 -1330.683035 -1227.846860 4950 gdb_4951 N=C1NC=COC1=O 3.33548 2.523520 1.436620 4.5182 60.30 -0.2207 -0.0498 0.1709 781.6267 0.085862 -414.702156 -414.695793 -414.694848 -414.732776 23.908 -1265.745894 -1272.418197 -1278.936133 -1184.073087 4951 gdb_4952 N=C1OC=CNC1=O 3.25911 2.534410 1.425720 5.3296 60.54 -0.2245 -0.0438 0.1806 786.8908 0.085463 -414.695819 -414.689393 -414.688449 -414.726643 24.002 -1261.769369 -1268.402139 -1274.920703 -1180.224575 4952 gdb_4953 N=C1OC=COC1=N 3.23036 2.606100 1.442420 4.2052 60.63 -0.2366 -0.0485 0.1881 782.5266 0.084690 -414.660585 -414.654118 -414.653174 -414.691893 23.781 -1239.659717 -1246.266759 -1252.785323 -1158.418637 4953 gdb_4954 N=C1OC=COC1=O 3.26963 2.613290 1.452420 4.9029 55.69 -0.2495 -0.0651 0.1844 763.8890 0.072573 -434.560574 -434.554294 -434.553350 -434.591514 22.835 -1189.172853 -1195.008687 -1200.934254 -1114.438414 4954 gdb_4955 c1c[nH]c(=O)c(=O)[nH]1 3.27319 2.476110 1.409700 6.4444 60.22 -0.2168 -0.0372 0.1796 791.1317 0.086425 -414.732511 -414.726184 -414.725240 -414.763037 23.951 -1284.793930 -1291.488823 -1298.007387 -1203.062137 4955 gdb_4956 c1coc(=O)c(=O)[nH]1 3.28647 2.544230 1.434050 6.1168 55.61 -0.2392 -0.0595 0.1796 769.0111 0.073325 -434.595758 -434.589516 -434.588571 -434.626381 23.026 -1211.251130 -1217.110809 -1223.035749 -1136.317770 4956 gdb_4957 c1coc(=O)c(=O)o1 3.29098 2.623830 1.459890 4.9820 50.81 -0.2657 -0.0822 0.1836 746.6396 0.060379 -454.458688 -454.452566 -454.451622 -454.489415 21.948 -1137.509410 -1142.555837 -1147.888409 -1069.378875 4957 gdb_4958 Cc1ccccc1C 3.16709 2.152560 1.302100 0.5519 81.87 -0.2301 0.0071 0.2372 951.2588 0.155304 -310.751165 -310.743605 -310.742661 -310.782636 29.116 -1866.374291 -1877.629292 -1887.705832 -1746.250870 4958 gdb_4959 Cc1ccccc1N 3.23593 2.190670 1.318730 1.6624 79.32 -0.1966 0.0129 0.2095 919.4567 0.144570 -326.802543 -326.795242 -326.794297 -326.833506 28.960 -1750.010277 -1760.538623 -1770.021539 -1635.945456 4959 gdb_4960 Cc1ccccc1O 3.25770 2.204840 1.325790 1.5832 74.53 -0.2143 0.0056 0.2200 899.0706 0.131985 -346.681057 -346.673905 -346.672961 -346.712020 27.851 -1686.047657 -1695.780949 -1704.671497 -1578.720400 4960 gdb_4961 Cc1cccnc1C 3.18924 2.246160 1.339720 2.0205 77.75 -0.2414 -0.0122 0.2292 917.1329 0.143633 -326.801926 -326.794486 -326.793542 -326.833394 28.087 -1749.623104 -1760.064226 -1769.547770 -1635.875175 4961 gdb_4962 Cc1cccnc1N 3.26158 2.294190 1.359770 2.0610 75.39 -0.2079 -0.0057 0.2022 884.4759 0.133242 -342.860405 -342.853315 -342.852370 -342.891260 27.728 -1637.715031 -1647.486601 -1656.376521 -1529.959813 4962 gdb_4963 Cc1cccnc1O 3.30645 2.308920 1.370980 0.9766 70.71 -0.2271 -0.0146 0.2125 863.2810 0.121061 -362.743721 -362.736874 -362.735930 -362.774607 26.183 -1576.765710 -1585.801212 -1594.098763 -1475.767509 4963 gdb_4964 Cc1ccncc1C 3.22339 2.183580 1.323000 2.7570 77.28 -0.2452 -0.0150 0.2302 923.6560 0.143862 -326.800565 -326.793142 -326.792198 -326.831991 27.970 -1748.769064 -1759.220854 -1768.704398 -1634.994780 4964 gdb_4965 Cc1ccncc1N 3.30340 2.219050 1.340230 3.3497 74.94 -0.2099 -0.0086 0.2013 892.0186 0.133054 -342.851162 -342.843984 -342.843040 -342.882121 27.815 -1631.914966 -1641.631315 -1650.521862 -1524.225009 4965 gdb_4966 Cc1ccncc1O 3.32631 2.231910 1.346920 3.8062 70.21 -0.2288 -0.0164 0.2124 872.2308 0.120382 -362.728149 -362.721085 -362.720141 -362.759169 26.763 -1566.994139 -1575.893472 -1584.191024 -1466.080025 4966 gdb_4967 Cc1cnccc1O 3.31419 2.240750 1.348150 2.9639 69.97 -0.2445 -0.0042 0.2403 871.1870 0.120753 -362.731840 -362.724907 -362.723962 -362.762684 26.502 -1569.310275 -1578.291812 -1586.588736 -1468.285719 4967 gdb_4968 Cc1cncnc1C 3.24316 2.279820 1.361240 2.8640 72.78 -0.2437 -0.0300 0.2137 890.2180 0.132017 -342.854269 -342.846917 -342.845973 -342.885751 27.088 -1633.864636 -1643.471799 -1652.362346 -1526.502866 4968 gdb_4969 Cc1cncnc1N 3.31315 2.335100 1.382450 3.8083 70.30 -0.2317 -0.0141 0.2176 857.0763 0.121690 -358.915980 -358.908955 -358.908011 -358.946833 26.808 -1523.984673 -1532.907851 -1541.205402 -1422.605574 4969 gdb_4970 Cc1cncnc1O 3.35473 2.349470 1.393620 1.8012 65.84 -0.2546 -0.0256 0.2290 836.4676 0.109614 -378.797227 -378.790516 -378.789572 -378.828069 25.032 -1461.737035 -1469.968698 -1477.673253 -1367.088597 4970 gdb_4971 Cc1c(cccn1)N 3.25458 2.289550 1.357080 2.9658 75.58 -0.2077 -0.0079 0.1998 885.5418 0.132857 -342.852941 -342.845777 -342.844833 -342.883852 27.952 -1633.031304 -1642.756439 -1651.646986 -1525.311227 4971 gdb_4972 Cc1c(cccn1)O 3.27376 2.305680 1.364420 1.2072 70.72 -0.2271 -0.0158 0.2113 865.3144 0.120302 -362.731014 -362.724002 -362.723058 -362.761956 26.785 -1568.791953 -1577.723916 -1586.021467 -1467.828892 4972 gdb_4973 Cc1c(nccn1)C 3.19933 2.345780 1.376420 0.8383 74.02 -0.2399 -0.0377 0.2022 884.6908 0.131630 -342.849530 -342.842185 -342.841240 -342.881018 27.219 -1630.890871 -1640.502426 -1649.392346 -1523.532866 4973 gdb_4974 Cc1c(nccn1)N 3.26876 2.399550 1.397220 2.0492 72.00 -0.2189 -0.0295 0.1894 852.2672 0.121162 -358.907908 -358.900913 -358.899969 -358.938745 26.930 -1518.919420 -1527.861423 -1536.158975 -1417.530281 4974 gdb_4975 Cc1c(nccn1)O 3.30880 2.416100 1.408510 0.9935 67.37 -0.2395 -0.0392 0.2003 831.5746 0.108938 -378.789631 -378.782876 -378.781932 -378.820541 25.351 -1456.970476 -1465.174529 -1472.879085 -1362.364710 4975 gdb_4976 Cc1c(cncn1)N 3.31956 2.320630 1.379280 3.8234 70.83 -0.2230 -0.0262 0.1969 858.7219 0.121170 -358.904524 -358.897435 -358.896491 -358.935483 26.961 -1516.795930 -1525.678947 -1533.976498 -1415.483346 4976 gdb_4977 Cc1c(cncn1)O 3.33794 2.335860 1.386120 3.1422 66.02 -0.2451 -0.0348 0.2103 839.1361 0.108531 -378.780993 -378.774024 -378.773080 -378.812056 25.839 -1451.550054 -1459.619819 -1467.324375 -1357.040296 4977 gdb_4978 c1ccc(c(c1)N)N 3.34688 2.214380 1.338530 1.3300 76.24 -0.1861 0.0194 0.2056 886.5496 0.134292 -342.853086 -342.846130 -342.845186 -342.883658 28.141 -1633.122293 -1642.977949 -1651.868497 -1525.189490 4978 gdb_4979 c1ccc(c(c1)N)O 3.35526 2.236700 1.343840 1.3825 72.08 -0.1888 0.0150 0.2038 867.0465 0.121239 -362.731421 -362.724498 -362.723554 -362.761949 27.764 -1569.047349 -1578.035160 -1586.332712 -1467.824500 4979 gdb_4980 c1cc(c(nc1)O)N 3.38066 2.351150 1.388500 1.8250 68.38 -0.1993 -0.0060 0.1932 831.6933 0.110253 -378.793199 -378.786618 -378.785674 -378.823518 26.156 -1459.209429 -1467.522668 -1475.227223 -1364.232804 4980 gdb_4981 c1cncc(c1O)N 3.42187 2.270120 1.366520 3.2207 67.82 -0.2044 0.0001 0.2044 839.4815 0.109917 -378.781043 -378.774316 -378.773372 -378.811485 26.453 -1451.581429 -1459.803052 -1467.507608 -1356.681988 4981 gdb_4982 c1c(c(ncn1)N)N 3.42654 2.360010 1.403520 3.7846 67.71 -0.2135 -0.0122 0.2013 824.8888 0.111369 -374.964295 -374.957660 -374.956716 -374.994716 25.901 -1405.698599 -1413.977325 -1421.681880 -1310.425790 4982 gdb_4983 c1c(c(ncn1)O)N 3.44213 2.388700 1.411920 2.8143 63.73 -0.2164 -0.0190 0.1974 804.8936 0.098705 -394.845652 -394.839190 -394.838245 -394.875960 25.035 -1343.519987 -1351.018719 -1358.129651 -1254.913834 4983 gdb_4984 c1cc(c(nc1)N)O 3.37699 2.346840 1.385970 2.6590 68.53 -0.1977 -0.0034 0.1944 832.4473 0.109812 -378.787816 -378.781104 -378.780160 -378.818217 26.595 -1455.831548 -1464.062583 -1471.767139 -1360.906379 4984 gdb_4985 c1cnc(c(n1)N)N 3.36848 2.440580 1.421340 1.9694 69.29 -0.2055 -0.0224 0.1831 818.9922 0.111228 -374.964812 -374.958270 -374.957326 -374.995114 25.888 -1406.023021 -1414.360105 -1422.064661 -1310.675538 4985 gdb_4986 c1cnc(c(n1)N)O 3.38729 2.470930 1.429970 1.4474 64.98 -0.2097 -0.0259 0.1839 798.7865 0.098427 -394.846901 -394.840471 -394.839527 -394.877136 25.242 -1344.303746 -1351.822558 -1358.934118 -1255.651784 4986 gdb_4987 c1c(c(ncn1)N)O 3.44954 2.382340 1.409950 3.4242 63.60 -0.2191 -0.0139 0.2053 804.9863 0.098235 -394.842162 -394.835506 -394.834562 -394.872588 25.639 -1341.329980 -1348.706976 -1355.818536 -1252.797873 4987 gdb_4988 c1ccc(c(c1)O)O 3.40431 2.248300 1.354050 2.3390 67.07 -0.2064 0.0084 0.2148 845.2532 0.108805 -382.610925 -382.604211 -382.603267 -382.641387 26.490 -1505.705963 -1513.936371 -1521.640927 -1411.179262 4988 gdb_4989 c1cc(c(nc1)O)O 3.41755 2.366420 1.398240 0.3330 63.29 -0.2180 -0.0141 0.2039 810.5025 0.097891 -398.671774 -398.665460 -398.664516 -398.701938 24.823 -1395.285087 -1402.877318 -1409.988878 -1306.948762 4989 gdb_4990 c1cncc(c1O)O 3.48046 2.279300 1.377320 2.4716 62.71 -0.2298 -0.0073 0.2225 817.6815 0.097533 -398.660109 -398.653608 -398.652663 -398.690470 25.110 -1387.965194 -1395.440081 -1402.551013 -1299.752489 4990 gdb_4991 c1c(c(ncn1)O)O 3.47763 2.403310 1.421170 2.5582 58.75 -0.2388 -0.0280 0.2108 784.3253 0.086312 -414.722507 -414.716309 -414.715365 -414.752657 23.727 -1278.516330 -1285.292172 -1291.810735 -1196.548594 4991 gdb_4992 c1cnc(c(n1)O)O 3.35741 2.508780 1.435860 0.8211 60.41 -0.2288 -0.0367 0.1921 781.2638 0.086313 -414.723374 -414.717311 -414.716367 -414.753449 23.475 -1279.060380 -1285.920936 -1292.439499 -1197.045581 4992 gdb_4993 Cc1ccc[nH]c1=O 3.31014 2.276420 1.360010 3.5541 71.79 -0.2104 -0.0311 0.1793 868.1138 0.121203 -362.745493 -362.738602 -362.737658 -362.776445 26.268 -1577.877656 -1586.885547 -1595.183099 -1476.920870 4993 gdb_4994 CC1=CC=COC1=N 3.30094 2.313400 1.371530 2.7819 73.24 -0.2092 -0.0404 0.1687 865.6219 0.120219 -362.704541 -362.697611 -362.696666 -362.735520 26.474 -1552.179907 -1561.163326 -1569.460250 -1451.240064 4994 gdb_4995 Cc1cccoc1=O 3.34374 2.319000 1.380890 4.0594 67.76 -0.2309 -0.0522 0.1787 846.7098 0.107963 -382.608647 -382.601820 -382.600876 -382.639634 25.511 -1504.276497 -1512.435997 -1520.140553 -1410.079239 4995 gdb_4996 Cc1cnc[nH]c1=O 3.35440 2.316850 1.381950 1.6797 66.75 -0.2372 -0.0419 0.1953 841.3835 0.109763 -378.800833 -378.794091 -378.793146 -378.831733 25.059 -1463.999832 -1472.212043 -1479.915971 -1369.387790 4996 gdb_4997 CC1=CN=COC1=N 3.34599 2.354220 1.393690 0.7341 68.10 -0.2336 -0.0518 0.1818 839.0748 0.108742 -378.762867 -378.756066 -378.755122 -378.793801 25.360 -1440.175826 -1448.351013 -1456.055568 -1345.585119 4997 gdb_4998 Cc1cncoc1=O 3.38694 2.359590 1.402680 2.1390 62.71 -0.2580 -0.0643 0.1936 820.6125 0.096453 -398.665876 -398.659165 -398.658221 -398.696835 24.438 -1391.584039 -1398.927149 -1406.038709 -1303.746584 4998 gdb_4999 Cc1c(=O)[nH]ccn1 3.30999 2.383400 1.397460 3.2488 68.25 -0.2252 -0.0514 0.1738 836.2197 0.109099 -378.789960 -378.783172 -378.782227 -378.820896 25.460 -1457.176927 -1465.360272 -1473.064200 -1362.587475 4999 gdb_5000 CC1=NC=COC1=N 3.29944 2.422910 1.409020 1.9896 69.26 -0.2276 -0.0607 0.1668 833.9172 0.108137 -378.750221 -378.743378 -378.742434 -378.781260 25.639 -1432.240347 -1440.389179 -1448.093734 -1337.715529 5000 gdb_5001 Cc1c(=O)occn1 3.33735 2.432070 1.419050 2.4644 64.11 -0.2485 -0.0747 0.1738 815.0740 0.095884 -398.651923 -398.645210 -398.644265 -398.682901 24.677 -1382.828406 -1390.170261 -1397.281193 -1295.002873 5001 gdb_5002 c1cc(c(=O)[nH]c1)N 3.42617 2.320390 1.384930 2.7325 69.86 -0.1860 -0.0168 0.1692 832.2033 0.110612 -378.798940 -378.792396 -378.791452 -378.829265 26.053 -1462.811958 -1471.148415 -1478.852970 -1367.839098 5002 gdb_5003 NC1=CC=COC1=N 3.40894 2.364680 1.397620 2.1276 71.38 -0.1862 -0.0258 0.1604 829.3866 0.109508 -378.758450 -378.751800 -378.750856 -378.788921 26.350 -1437.404118 -1445.674059 -1453.378615 -1342.522875 5003 gdb_5004 c1cc(c(=O)oc1)N 3.45100 2.374650 1.408120 3.7982 65.96 -0.2019 -0.0387 0.1632 810.1664 0.097349 -398.661372 -398.654875 -398.653930 -398.691758 25.304 -1388.757738 -1396.235135 -1403.346067 -1300.560721 5004 gdb_5005 c1c(c(=O)[nH]cn1)N 3.48829 2.355740 1.407660 0.9873 65.20 -0.2044 -0.0278 0.1766 805.6183 0.099044 -394.852834 -394.846419 -394.845475 -394.883134 24.892 -1348.026756 -1355.554982 -1362.666541 -1259.415583 5005 gdb_5006 NC1=CN=COC1=N 3.47258 2.401030 1.420990 0.9676 66.60 -0.2044 -0.0372 0.1673 802.7626 0.097945 -394.815508 -394.808981 -394.808037 -394.845946 25.262 -1324.604356 -1332.062300 -1339.173859 -1236.079778 5006 gdb_5007 c1c(c(=O)ocn1)N 3.51213 2.410900 1.431030 2.4461 61.27 -0.2203 -0.0509 0.1694 784.0527 0.085716 -414.717329 -414.710935 -414.709990 -414.747709 24.271 -1275.267088 -1281.919938 -1288.437874 -1193.443679 5007 gdb_5008 c1cnc(c(=O)[nH]1)N 3.42423 2.445000 1.426850 1.5523 65.50 -0.1993 -0.0292 0.1701 798.7629 0.098594 -394.853556 -394.846950 -394.846006 -394.884043 25.439 -1348.479818 -1355.888189 -1362.999749 -1259.985989 5008 gdb_5009 NC1=NC=COC1=N 3.40159 2.496520 1.439950 0.2631 66.49 -0.2030 -0.0382 0.1647 796.0027 0.097427 -394.815217 -394.808373 -394.807429 -394.846247 25.695 -1324.421750 -1331.680775 -1338.792334 -1236.268659 5009 gdb_5010 c1coc(=O)c(n1)N 3.43919 2.508760 1.450650 1.8458 61.38 -0.2175 -0.0525 0.1650 777.0293 0.085007 -414.716013 -414.709121 -414.708177 -414.748337 24.777 -1274.441286 -1280.781637 -1287.300201 -1193.837755 5010 gdb_5011 OC1=CC=COC1=N 3.48555 2.376020 1.412890 2.3233 66.13 -0.2047 -0.0372 0.1675 805.7419 0.097550 -398.639359 -398.633147 -398.632202 -398.669543 24.402 -1374.944383 -1382.600620 -1389.711552 -1286.620608 5011 gdb_5012 c1cc(c(=O)oc1)O 3.50731 2.392250 1.422200 3.1518 60.70 -0.2232 -0.0515 0.1717 787.3568 0.085441 -418.540676 -418.534616 -418.533672 -418.570786 23.357 -1325.290850 -1332.153916 -1338.672480 -1243.658205 5012 gdb_5013 OC1=CN=CNC1=N 3.39268 2.366690 1.394150 2.2132 65.76 -0.2044 -0.0260 0.1784 811.8209 0.098446 -394.813407 -394.807003 -394.806059 -394.843793 24.826 -1323.285959 -1330.821087 -1337.932647 -1234.728752 5013 gdb_5014 OC1=CN=COC1=N 3.39591 2.432210 1.417190 1.6849 61.64 -0.2236 -0.0466 0.1770 789.3169 0.085340 -414.682887 -414.676560 -414.675616 -414.713342 23.943 -1253.654423 -1260.349316 -1266.867880 -1171.878078 5014 gdb_5015 c1c(c(=O)ocn1)O 3.43591 2.439700 1.426670 3.3253 56.23 -0.2437 -0.0604 0.1833 770.8525 0.073144 -434.585596 -434.579410 -434.578466 -434.615958 22.979 -1204.874383 -1210.769203 -1216.694770 -1129.777244 5015 gdb_5016 OC1=NC=CNC1=N 3.34736 2.461510 1.418440 2.1775 65.85 -0.1977 -0.0346 0.1631 802.2411 0.098882 -394.825035 -394.818739 -394.817795 -394.855345 24.636 -1330.582634 -1338.185533 -1345.297092 -1241.977735 5016 gdb_5017 OC1=NC=COC1=N 3.33558 2.530290 1.438830 2.5034 61.95 -0.2218 -0.0528 0.1690 782.2138 0.085581 -414.685239 -414.679032 -414.678088 -414.715676 23.626 -1255.130324 -1261.900519 -1268.419082 -1173.342684 5017 gdb_5018 c1coc(=O)c(n1)O 3.36815 2.541200 1.448410 3.5762 56.73 -0.2405 -0.0677 0.1728 763.8581 0.073390 -434.586369 -434.580327 -434.579383 -434.616654 22.663 -1205.359448 -1211.344629 -1217.270196 -1130.213990 5018 gdb_5019 Cc1c[nH]ccc1=O 3.32884 2.228120 1.345670 6.1442 71.07 -0.2124 -0.0085 0.2039 873.3665 0.121081 -362.729868 -362.722843 -362.721899 -362.760903 26.717 -1568.072827 -1576.996633 -1585.294184 -1467.168125 5019 gdb_5020 CC1=CNC=NC1=N 3.33122 2.312280 1.376310 5.6235 72.26 -0.2059 -0.0127 0.1932 860.0381 0.121708 -358.888898 -358.881887 -358.880943 -358.919945 26.599 -1506.990474 -1515.922437 -1524.219989 -1405.733112 5020 gdb_5021 Cc1c[nH]cnc1=O 3.38021 2.315320 1.385710 7.0410 66.48 -0.2307 -0.0207 0.2101 840.6768 0.109338 -378.786231 -378.779350 -378.778406 -378.817295 25.597 -1454.836946 -1462.961932 -1470.666488 -1360.327815 5021 gdb_5022 Cc1coccc1=O 3.35093 2.247550 1.356410 3.3831 66.15 -0.2357 -0.0342 0.2016 854.2167 0.108364 -382.593438 -382.586627 -382.585683 -382.624406 25.413 -1494.732713 -1502.902253 -1510.606808 -1400.523532 5022 gdb_5023 CC1=COC=NC1=N 3.35155 2.331990 1.386810 2.8634 67.17 -0.2356 -0.0283 0.2072 841.3165 0.109115 -378.756978 -378.750217 -378.749273 -378.787916 25.241 -1436.480425 -1444.680713 -1452.385268 -1341.892228 5023 gdb_5024 Cc1cocnc1=O 3.39850 2.334340 1.395650 4.5175 61.61 -0.2530 -0.0440 0.2089 822.5041 0.096539 -398.652087 -398.645376 -398.644432 -398.683130 24.438 -1382.931317 -1390.274427 -1397.385987 -1295.146573 5024 gdb_5025 c1c[nH]cc(c1=O)N 3.47783 2.256770 1.370470 5.7604 69.26 -0.1885 -0.0073 0.1812 837.3109 0.110468 -378.782073 -378.775416 -378.774471 -378.812486 26.371 -1452.227763 -1460.493312 -1468.197240 -1357.310125 5025 gdb_5026 NC1=CNC=NC1=N 3.47421 2.347480 1.402600 5.1770 70.44 -0.1852 -0.0011 0.1841 823.8058 0.110996 -374.941578 -374.934875 -374.933931 -374.972078 26.390 -1391.443477 -1399.679532 -1407.384088 -1296.220241 5026 gdb_5027 c1c(c(=O)nc[nH]1)N 3.52541 2.354930 1.413480 6.7756 64.74 -0.2030 -0.0151 0.1879 804.0100 0.098728 -394.839066 -394.832548 -394.831604 -394.869483 25.296 -1339.387213 -1346.850805 -1353.962364 -1250.849458 5027 gdb_5028 c1cocc(c1=O)N 3.51069 2.273070 1.381480 3.0784 64.32 -0.2118 -0.0332 0.1786 818.3816 0.097674 -398.644524 -398.638058 -398.637113 -398.674896 25.128 -1378.185467 -1385.682317 -1392.793249 -1289.979664 5028 gdb_5029 NC1=COC=NC1=N 3.50432 2.362970 1.413120 2.6547 65.27 -0.2086 -0.0262 0.1824 805.4500 0.098352 -394.808279 -394.801798 -394.800853 -394.838714 25.066 -1320.068093 -1327.554903 -1334.665835 -1231.541633 5029 gdb_5030 c1c(c(=O)nco1)N 3.55554 2.369800 1.423770 4.4578 59.82 -0.2245 -0.0423 0.1822 786.0709 0.085867 -414.703439 -414.697066 -414.696121 -414.733860 24.188 -1266.550988 -1273.217016 -1279.734952 -1184.753307 5030 gdb_5031 c1c[nH]cc(c1=O)O 3.36667 2.291380 1.363420 7.3026 64.46 -0.2030 -0.0105 0.1925 825.5359 0.097594 -398.647694 -398.641090 -398.640146 -398.678207 25.533 -1380.174670 -1387.584924 -1394.696483 -1292.057346 5031 gdb_5032 OC1=CNC=NC1=N 3.57443 2.358310 1.420860 4.7840 65.47 -0.2031 -0.0140 0.1891 798.7985 0.099037 -394.824760 -394.818530 -394.817586 -394.854934 24.341 -1330.410069 -1338.054383 -1345.165943 -1241.719829 5032 gdb_5033 c1c(c(=O)nc[nH]1)O 3.61053 2.371770 1.431450 6.2335 59.76 -0.2253 -0.0288 0.1965 779.5788 0.086906 -414.720941 -414.714911 -414.713967 -414.751027 23.164 -1277.533650 -1284.414914 -1290.933478 -1195.525754 5033 gdb_5034 [O-]C1=COC=CC1=[NH2+] 3.60478 2.271510 1.393450 4.8714 68.65 -0.1837 -0.0473 0.1364 811.5353 0.097043 -398.628657 -398.622157 -398.621213 -398.659028 25.228 -1368.228781 -1375.704296 -1382.815855 -1280.022351 5034 gdb_5035 c1cocc(c1=O)O 3.40167 2.308830 1.375340 4.5514 59.66 -0.2328 -0.0369 0.1959 806.1349 0.084937 -418.510779 -418.504439 -418.503495 -418.541193 24.083 -1306.530214 -1313.217577 -1319.736141 -1225.088331 5035 gdb_5036 Cn1ccccc1=O 3.48521 2.304990 1.399420 3.7931 71.19 -0.2114 -0.0337 0.1777 847.4273 0.121153 -362.735480 -362.728605 -362.727661 -362.766598 25.822 -1571.594408 -1580.612340 -1588.909891 -1470.741789 5036 gdb_5037 Cn1cccnc1=O 3.53333 2.400740 1.442240 5.6132 66.91 -0.2335 -0.0535 0.1800 814.8629 0.109378 -378.786153 -378.779420 -378.778476 -378.817206 24.775 -1454.788000 -1463.005858 -1470.710414 -1360.271967 5037 gdb_5038 Cn1ccncc1=O 3.56656 2.324150 1.419550 4.0599 67.36 -0.2262 -0.0563 0.1698 822.6726 0.109211 -378.777619 -378.770826 -378.769882 -378.808817 24.880 -1449.432838 -1457.613046 -1465.317601 -1355.007794 5038 gdb_5039 Cn1cnccc1=O 3.54387 2.345650 1.423910 2.2184 66.04 -0.2404 -0.0440 0.1963 820.2206 0.109790 -378.791576 -378.784883 -378.783939 -378.822499 24.634 -1458.190981 -1466.433940 -1474.138495 -1363.593372 5039 gdb_5040 CN1C=NC=NC1=N 3.54173 2.437370 1.456810 2.6800 66.79 -0.2334 -0.0544 0.1790 807.3888 0.110597 -374.944527 -374.937897 -374.936953 -374.975358 24.464 -1393.294001 -1401.575864 -1409.280420 -1298.278470 5040 gdb_5041 Cn1cncnc1=O 3.59145 2.443830 1.467530 4.3772 61.44 -0.2666 -0.0641 0.2025 788.3709 0.098047 -394.845480 -394.838905 -394.837961 -394.876397 23.626 -1343.412055 -1350.839879 -1357.951439 -1255.188055 5041 gdb_5042 N=C1C=CC=NC=N1 3.71909 2.258380 1.536670 2.6138 69.81 -0.2495 -0.0888 0.1607 784.0967 0.098058 -357.652066 -357.645825 -357.644881 -357.682524 23.412 -1358.718882 -1366.356922 -1373.468481 -1270.462879 5042 gdb_5043 N=C1C=CN=CC=N1 3.73173 2.240830 1.525440 2.3072 71.06 -0.2438 -0.0947 0.1491 787.5476 0.097735 -357.644244 -357.638002 -357.637058 -357.674729 23.494 -1353.810507 -1361.447919 -1368.559478 -1265.571446 5043 gdb_5044 N=C1C=CN=CN=C1 3.82649 2.177670 1.475410 1.1613 72.18 -0.2471 -0.0838 0.1632 799.7733 0.097886 -357.645307 -357.639034 -357.638090 -357.675802 23.489 -1354.477549 -1362.095508 -1369.207068 -1266.244764 5044 gdb_5045 N=C1C=NC=CC=N1 3.55189 2.358600 1.601580 2.8058 70.50 -0.2471 -0.0792 0.1679 769.0619 0.097886 -357.650615 -357.644394 -357.643450 -357.681000 23.431 -1357.808367 -1365.458956 -1372.570516 -1269.506555 5045 gdb_5046 N=C1C=NC=CN=C1 3.65536 2.253400 1.482800 1.2370 73.21 -0.2435 -0.0776 0.1660 798.1031 0.097640 -357.639733 -357.633436 -357.632492 -357.670340 23.535 -1350.979814 -1358.582713 -1365.694272 -1262.817309 5046 gdb_5047 N=C1C=NC=NC=N1 3.70282 2.396540 1.675640 1.0626 64.52 -0.2561 -0.0890 0.1672 732.5994 0.086283 -373.704038 -373.697930 -373.696986 -373.734310 22.483 -1242.727609 -1249.559927 -1256.078490 -1160.732263 5047 gdb_5048 N=C1N=CC=CC=N1 3.45790 2.458120 1.687330 5.0055 68.42 -0.2555 -0.0910 0.1645 750.5746 0.098006 -357.650966 -357.644848 -357.643904 -357.681153 23.278 -1358.028622 -1365.743846 -1372.855405 -1269.602564 5048 gdb_5049 N=C1N=CC=NC=N1 3.59797 2.480910 1.744360 3.4141 63.44 -0.2581 -0.1055 0.1525 719.9173 0.086042 -373.696465 -373.690429 -373.689485 -373.726613 22.475 -1237.975483 -1244.852982 -1251.371545 -1155.902326 5049 gdb_5050 c1cccc(=O)cc1 3.75145 2.022960 1.314250 4.2873 76.51 -0.2350 -0.0798 0.1552 871.8825 0.110156 -345.450882 -345.444584 -345.443640 -345.481585 23.994 -1541.953393 -1550.445472 -1558.150028 -1447.833945 5050 gdb_5051 c1ccc(=O)ncc1 3.56836 2.260900 1.513460 4.8766 69.58 -0.2497 -0.0830 0.1667 793.4420 0.097571 -361.498603 -361.492420 -361.491476 -361.528972 23.376 -1423.294578 -1430.969641 -1438.081201 -1335.342917 5051 gdb_5052 c1ccncc(=O)c1 3.75142 2.117320 1.367600 3.8241 72.55 -0.2404 -0.0890 0.1514 833.4632 0.097510 -361.491298 -361.484960 -361.484016 -361.522295 23.456 -1418.710625 -1426.288424 -1433.399983 -1331.153039 5052 gdb_5053 c1cc(=O)ccnc1 3.92000 2.033150 1.338780 2.6457 71.39 -0.2510 -0.0985 0.1525 842.6713 0.097803 -361.492843 -361.486517 -361.485572 -361.523889 23.296 -1419.680127 -1427.265455 -1434.376387 -1332.153289 5053 gdb_5054 c1cc(=O)ncnc1 3.69287 2.301300 1.581650 4.2649 63.91 -0.2571 -0.0954 0.1618 756.6912 0.085639 -377.546654 -377.540558 -377.539614 -377.576931 22.542 -1304.842842 -1311.683318 -1318.201881 -1223.210824 5054 gdb_5055 c1cnccnc1=O 3.69972 2.287000 1.570720 3.2899 65.13 -0.2586 -0.0994 0.1592 759.7992 0.085289 -377.539248 -377.533140 -377.532196 -377.569564 22.648 -1300.195510 -1307.028456 -1313.547019 -1218.587965 5055 gdb_5056 c1cncncc1=O 3.89233 2.160980 1.455350 1.6683 66.82 -0.2527 -0.0948 0.1579 787.3565 0.085405 -377.538467 -377.532265 -377.531321 -377.568950 22.731 -1299.705426 -1306.479386 -1312.997949 -1218.202674 5056 gdb_5057 c1cncc(=O)nc1 3.57416 2.375790 1.624200 3.6673 65.06 -0.2496 -0.0864 0.1633 747.5576 0.085428 -377.544267 -377.538161 -377.537217 -377.574558 22.606 -1303.344978 -1310.179179 -1316.697742 -1221.721745 5057 gdb_5058 c1cncc(=O)cn1 3.73832 2.219620 1.437090 2.0977 68.47 -0.2527 -0.0951 0.1577 792.8843 0.085120 -377.530447 -377.524196 -377.523252 -377.561162 22.788 -1294.672804 -1301.416015 -1307.934579 -1213.315634 5058 gdb_5059 c1c(=O)ncncn1 3.74009 2.406540 1.697410 2.6158 59.27 -0.2566 -0.0974 0.1592 711.9418 0.073821 -393.596961 -393.590974 -393.590030 -393.627139 21.655 -1187.806766 -1193.826460 -1199.752027 -1112.489998 5059 gdb_5060 c1ccnc(=O)nc1 3.47060 2.499210 1.715760 5.6824 63.09 -0.2565 -0.0974 0.1591 728.0411 0.085837 -377.551476 -377.545515 -377.544570 -377.581533 22.280 -1307.868691 -1314.793880 -1321.311816 -1226.098620 5060 gdb_5061 c1cnc(=O)ncn1 3.61285 2.520240 1.774210 4.5143 58.25 -0.2615 -0.1133 0.1481 697.7962 0.073839 -393.595801 -393.589921 -393.588977 -393.625813 21.493 -1187.078856 -1193.165693 -1199.091260 -1111.657921 5061 gdb_5062 Cc1c([nH]cc1N)C 3.21979 1.934130 1.229190 1.7330 76.23 -0.1686 0.0581 0.2267 991.8765 0.153798 -344.027315 -344.018149 -344.017205 -344.061059 32.985 -1742.109939 -1752.355906 -1762.432445 -1622.796632 5062 gdb_5063 Cc1c(occ1N)C 3.25914 1.955460 1.243280 1.5514 71.98 -0.1855 0.0370 0.2225 970.6225 0.141770 -363.899495 -363.890877 -363.889933 -363.932416 31.253 -1674.172677 -1683.873966 -1693.357509 -1561.080495 5063 gdb_5064 Cc1c([nH]cc1O)C 3.22868 1.944850 1.232370 1.9823 71.97 -0.1776 0.0526 0.2301 970.2415 0.141100 -363.905266 -363.896149 -363.895205 -363.939732 32.093 -1677.794031 -1687.182193 -1696.665737 -1565.671351 5064 gdb_5065 Cc1c(c(c[nH]1)N)N 3.28389 1.953400 1.244300 1.9686 72.50 -0.1707 0.0586 0.2294 963.4187 0.143167 -360.070753 -360.061847 -360.060902 -360.103798 32.534 -1620.763503 -1630.283442 -1639.766358 -1507.388942 5065 gdb_5066 Cc1c(c(co1)N)N 3.36515 1.969660 1.258150 1.2843 68.69 -0.1824 0.0411 0.2236 941.4297 0.131225 -379.943813 -379.935454 -379.934510 -379.976303 30.716 -1553.378449 -1562.353083 -1571.243630 -1446.393185 5066 gdb_5067 Cc1c(c(c[nH]1)O)N 3.29712 1.974820 1.252980 3.3265 68.17 -0.1765 0.0465 0.2230 938.6710 0.131270 -379.951166 -379.942805 -379.941861 -379.983556 30.954 -1557.992523 -1566.965902 -1575.856449 -1450.944508 5067 gdb_5068 Cc1c(c[nH]c1N)N 3.24269 1.957370 1.240370 1.0247 71.90 -0.1692 0.0618 0.2310 961.5385 0.143053 -360.072531 -360.063561 -360.062617 -360.105889 32.521 -1621.879214 -1631.358993 -1640.842536 -1508.701063 5068 gdb_5069 Cc1c(c[nH]c1N)O 3.25124 1.967660 1.243410 2.0956 67.68 -0.1790 0.0558 0.2348 940.1575 0.130384 -379.950418 -379.941571 -379.940627 -379.983798 31.639 -1557.523146 -1566.191555 -1575.082103 -1451.096365 5069 gdb_5070 Cc1c(coc1N)N 3.28231 1.988080 1.257280 1.6174 68.17 -0.1824 0.0394 0.2218 939.2789 0.130847 -379.945720 -379.937202 -379.936258 -379.978614 30.963 -1554.575109 -1563.449969 -1572.340516 -1447.843358 5070 gdb_5071 Cc1c(coc1N)O 3.29007 1.999520 1.260730 1.6526 64.08 -0.1921 0.0325 0.2246 917.9984 0.118121 -399.822512 -399.814089 -399.813145 -399.855448 30.057 -1489.531918 -1497.577839 -1505.875390 -1389.564087 5071 gdb_5072 Cc1c(c(c[nH]1)N)O 3.39234 1.942700 1.253180 2.8618 68.58 -0.1748 0.0472 0.2220 943.9948 0.131165 -379.950989 -379.942523 -379.941579 -379.983612 30.983 -1557.881454 -1566.788944 -1575.679492 -1450.979648 5072 gdb_5073 Cc1c(c(c[nH]1)O)O 3.34843 1.974660 1.256480 2.6253 64.37 -0.1821 0.0462 0.2283 920.9493 0.118155 -399.826680 -399.818274 -399.817330 -399.859099 30.604 -1492.147376 -1500.203964 -1508.501516 -1391.855123 5073 gdb_5074 Cc1c(c[nH]c1O)N 3.24930 1.986540 1.245250 1.1408 67.68 -0.1629 0.0596 0.2225 937.8787 0.130251 -379.950642 -379.941762 -379.940818 -379.983576 32.045 -1557.663708 -1566.311410 -1575.201957 -1450.957058 5074 gdb_5075 Cc1c(c[nH]c1O)O 3.25844 1.997110 1.247910 2.0232 63.51 -0.1695 0.0469 0.2164 916.6712 0.117221 -399.828273 -399.819220 -399.818276 -399.862670 31.310 -1493.146998 -1500.797588 -1509.095139 -1394.095957 5075 gdb_5076 Cc1c[nH]c(c1C)C 3.19524 1.896370 1.216970 1.6198 79.76 -0.1859 0.0551 0.2410 1025.1236 0.164820 -327.983749 -327.974555 -327.973611 -328.017576 32.973 -1863.376053 -1874.493630 -1885.163165 -1737.737456 5076 gdb_5077 Cc1c[nH]c(c1N)C 3.25692 1.914490 1.231410 1.2159 76.04 -0.1844 0.0552 0.2396 996.9258 0.154062 -344.027033 -344.017998 -344.017054 -344.060503 32.586 -1741.932981 -1752.261152 -1762.337691 -1622.447737 5077 gdb_5078 Cc1c[nH]c(c1O)C 3.34084 1.917150 1.236900 1.4874 72.54 -0.1761 0.0535 0.2296 976.9494 0.141062 -363.906355 -363.897187 -363.896243 -363.940436 32.117 -1678.477388 -1687.833548 -1697.317091 -1566.113117 5078 gdb_5079 Cc1c[nH]c(c1C)N 3.21773 1.919000 1.228180 0.9280 75.29 -0.1877 0.0594 0.2471 994.5622 0.153921 -344.029094 -344.019990 -344.019046 -344.063130 32.570 -1743.226277 -1753.511150 -1763.587689 -1624.096203 5079 gdb_5080 Cc1c[nH]c(c1O)N 3.36684 1.935610 1.246660 0.6467 67.90 -0.1784 0.0582 0.2366 947.4946 0.130515 -379.950545 -379.941701 -379.940757 -379.983819 31.552 -1557.602840 -1566.273132 -1575.163679 -1451.109542 5080 gdb_5081 Cc1c[nH]c(c1C)O 3.22450 1.947190 1.232570 0.6786 71.26 -0.1739 0.0586 0.2325 970.7644 0.141110 -363.907160 -363.898166 -363.897222 -363.940783 32.073 -1678.982533 -1688.447879 -1697.931422 -1566.330862 5081 gdb_5082 Cc1c[nH]c(c1N)O 3.28718 1.973650 1.250910 0.5990 67.43 -0.1728 0.0683 0.2411 940.7527 0.131393 -379.953215 -379.944968 -379.944024 -379.985305 30.879 -1559.278289 -1568.323204 -1577.213751 -1452.042021 5082 gdb_5083 Cc1c[nH]c(c1O)O 3.34667 1.969560 1.253200 1.1495 63.75 -0.1730 0.0602 0.2332 923.3955 0.118091 -399.827358 -399.818962 -399.818018 -399.859657 30.724 -1492.572827 -1500.635690 -1508.933242 -1392.205273 5083 gdb_5084 Cc1coc(c1C)C 3.23331 1.913940 1.229730 0.8637 75.40 -0.2022 0.0326 0.2347 1004.6311 0.152587 -347.855566 -347.846778 -347.845833 -347.888826 31.410 -1795.211005 -1805.694798 -1815.770710 -1675.954175 5084 gdb_5085 Cc1coc(c1N)C 3.34074 1.923880 1.242150 1.6215 72.26 -0.1845 0.0363 0.2209 976.6706 0.141815 -363.899138 -363.890534 -363.889590 -363.931974 31.136 -1673.948656 -1683.658730 -1693.142274 -1560.803136 5085 gdb_5086 Cc1coc(c1O)C 3.38802 1.930930 1.249090 1.8049 68.47 -0.1931 0.0302 0.2233 957.1411 0.128941 -383.776704 -383.768042 -383.767098 -383.809955 30.399 -1609.391158 -1618.176284 -1627.066831 -1503.243618 5086 gdb_5087 Cc1coc(c1C)N 3.24968 1.956720 1.242160 1.5625 71.88 -0.1768 0.0464 0.2232 971.8014 0.141646 -363.901287 -363.892609 -363.891665 -363.934296 31.301 -1675.297173 -1684.960811 -1694.444355 -1562.260212 5087 gdb_5088 Cc1coc(c1N)N 3.36707 1.954250 1.257000 0.9712 68.29 -0.1845 0.0356 0.2200 944.9463 0.131404 -379.946842 -379.938667 -379.937723 -379.978865 30.508 -1555.279174 -1564.369269 -1573.259817 -1448.000863 5088 gdb_5089 Cc1coc(c1O)N 3.37766 1.974240 1.262380 0.8497 64.67 -0.1783 0.0411 0.2194 924.9676 0.118259 -399.820741 -399.812437 -399.811493 -399.853124 30.070 -1488.420600 -1496.541194 -1504.838746 -1388.105756 5089 gdb_5090 Cc1coc(c1N)O 3.37355 1.973090 1.261320 0.5202 64.05 -0.1829 0.0368 0.2197 922.8387 0.118414 -399.821750 -399.813529 -399.812585 -399.853992 29.900 -1489.053757 -1497.226434 -1505.523985 -1388.650434 5090 gdb_5091 c1c(c(c([nH]1)N)O)O 3.36738 2.005640 1.266870 2.0623 60.39 -0.1718 0.0488 0.2206 890.2970 0.107538 -415.870266 -415.862132 -415.861188 -415.902155 30.172 -1370.893812 -1378.231902 -1385.936458 -1276.646353 5091 gdb_5092 c1c(c(c([nH]1)O)N)O 3.33145 2.024980 1.268120 3.1561 59.68 -0.1691 0.0439 0.2131 885.5535 0.107805 -415.872998 -415.865024 -415.864079 -415.904643 30.025 -1372.608167 -1380.046658 -1387.750586 -1278.207595 5092 gdb_5093 c1c(c(c([nH]1)N)O)N 3.42195 1.959900 1.262840 1.9365 63.99 -0.1772 0.0515 0.2288 914.7109 0.120540 -395.995393 -395.987162 -395.986218 -396.027650 30.437 -1437.141192 -1445.306967 -1453.604518 -1336.387092 5093 gdb_5094 c1c(c(c([nH]1)O)N)N 3.35282 1.991530 1.260560 1.5544 64.58 -0.1696 0.0550 0.2246 909.9946 0.119738 -395.992480 -395.983965 -395.983020 -396.025034 31.312 -1435.313258 -1443.300820 -1451.597744 -1334.745528 5094 gdb_5095 c1c(c(c([nH]1)O)O)N 3.37119 2.012940 1.266990 0.5588 60.03 -0.1651 0.0590 0.2242 889.7387 0.107183 -415.871388 -415.863026 -415.862081 -415.903602 30.617 -1371.597877 -1378.792895 -1386.496823 -1277.554358 5095 gdb_5096 c1c(c(c(o1)N)N)N 3.39301 1.999960 1.272640 0.2012 64.73 -0.1829 0.0408 0.2237 910.2838 0.120729 -395.991360 -395.983369 -395.982425 -396.023125 30.149 -1434.610448 -1442.926825 -1451.224377 -1333.547614 5096 gdb_5097 c1c(c(c(o1)N)O)N 3.40346 2.023130 1.278010 1.4023 61.02 -0.1709 0.0495 0.2204 890.0441 0.107713 -415.865553 -415.857563 -415.856618 -415.897339 29.769 -1367.936362 -1375.364814 -1383.068742 -1273.624269 5097 gdb_5098 c1c(c(c(o1)O)N)N 3.38060 2.031900 1.278160 0.8452 60.15 -0.1755 0.0497 0.2252 887.1950 0.107748 -415.867613 -415.859558 -415.858614 -415.899554 29.736 -1369.229031 -1376.616694 -1384.321250 -1275.014202 5098 gdb_5099 c1c(c(c([nH]1)O)O)O 3.37808 2.023170 1.270680 1.8107 55.83 -0.1741 0.0445 0.2185 868.4932 0.094885 -435.748028 -435.740073 -435.739129 -435.779710 29.418 -1306.459305 -1313.021167 -1320.132726 -1218.819516 5099 gdb_5100 CN1C(=N)OC=C1C 3.39478 2.120770 1.327060 3.5481 68.35 -0.1835 0.0369 0.2204 905.2485 0.130382 -379.952276 -379.944101 -379.943157 -379.985291 29.168 -1558.689058 -1567.779153 -1576.669701 -1452.033236 5100 gdb_5101 CN1C(=N)OC=C1O 3.43359 2.200630 1.352530 3.9523 60.70 -0.1817 0.0433 0.2250 850.2761 0.106895 -415.872769 -415.864851 -415.863907 -415.905535 28.142 -1372.464467 -1379.938099 -1387.642655 -1278.767333 5101 gdb_5102 Cc1c[nH]c(=O)n1C 3.39132 2.102900 1.319490 3.7868 67.28 -0.1845 0.0461 0.2306 904.5677 0.131122 -379.990010 -379.981892 -379.980948 -380.022261 29.338 -1582.367482 -1591.493346 -1600.383893 -1475.232243 5102 gdb_5103 Cn1c(c[nH]c1=O)N 3.42135 2.148280 1.335400 4.5593 63.65 -0.1743 0.0580 0.2323 872.6653 0.119996 -396.033605 -396.025455 -396.024511 -396.065899 29.326 -1461.119566 -1469.336169 -1477.633720 -1360.388684 5103 gdb_5104 Cn1c(c[nH]c1=O)O 3.43507 2.174670 1.342920 4.4805 59.51 -0.1790 0.0521 0.2311 850.4343 0.107184 -415.910643 -415.902510 -415.901566 -415.943133 28.641 -1396.230743 -1403.569461 -1411.274016 -1302.360417 5104 gdb_5105 Cc1coc(=O)n1C 3.41846 2.129560 1.334120 5.0450 63.06 -0.2075 0.0298 0.2373 885.2419 0.118837 -399.861763 -399.853993 -399.853049 -399.893854 27.735 -1514.162274 -1522.617958 -1530.915510 -1413.664198 5105 gdb_5106 Cn1c(coc1=O)N 3.44856 2.180430 1.351640 5.6733 59.58 -0.1964 0.0429 0.2393 852.6429 0.107918 -415.905685 -415.898030 -415.897086 -415.937585 27.558 -1393.119553 -1400.758220 -1408.462776 -1298.878997 5106 gdb_5107 Cc1ccc(n1C)C 3.32600 1.978030 1.270080 2.0121 80.08 -0.1829 0.0494 0.2322 989.8518 0.165408 -327.976309 -327.967534 -327.966590 -328.009566 31.869 -1858.707386 -1870.087889 -1880.757425 -1732.711109 5107 gdb_5108 Cc1ccc(n1C)N 3.35536 2.009580 1.283910 1.4756 76.14 -0.1765 0.0562 0.2327 958.9216 0.154469 -344.022290 -344.013622 -344.012678 -344.055165 31.624 -1738.956706 -1749.515172 -1759.591712 -1619.098094 5108 gdb_5109 Cc1ccc(n1C)O 3.36767 2.040260 1.291040 1.0461 71.79 -0.1712 0.0636 0.2348 934.9865 0.141658 -363.900932 -363.892266 -363.891322 -363.934130 31.034 -1675.074407 -1684.745576 -1694.229119 -1562.156045 5109 gdb_5110 Cc1cnc(n1C)O 3.45181 2.067690 1.314390 2.5525 67.10 -0.1925 0.0531 0.2456 908.7990 0.131175 -379.971533 -379.963403 -379.962459 -380.004027 29.167 -1570.772999 -1579.891332 -1588.781879 -1463.790244 5110 gdb_5111 Cn1c(ccc1N)N 3.38797 2.041810 1.297300 1.4249 72.35 -0.1651 0.0632 0.2284 928.2778 0.143525 -360.067058 -360.058404 -360.057460 -360.100169 31.402 -1618.444857 -1628.122929 -1637.606472 -1505.111712 5111 gdb_5112 Cn1c(ccc1O)N 3.40127 2.064530 1.303870 0.3023 67.87 -0.1708 0.0649 0.2357 905.9197 0.130813 -379.945822 -379.937272 -379.936327 -379.979186 30.711 -1554.639115 -1563.493894 -1572.383814 -1448.202293 5112 gdb_5113 Cn1c(cnc1O)N 3.48298 2.096230 1.327950 2.1184 63.25 -0.1898 0.0553 0.2450 879.2969 0.120304 -396.015958 -396.007916 -396.006972 -396.048488 28.855 -1450.045915 -1458.330288 -1466.627840 -1349.463125 5113 gdb_5114 Cn1c(ccc1O)O 3.41271 2.102800 1.311940 0.3603 63.48 -0.1609 0.0699 0.2308 881.1790 0.117948 -399.823163 -399.814583 -399.813639 -399.856735 30.225 -1489.940427 -1497.887828 -1506.185380 -1390.371691 5114 gdb_5115 Cc1ncc(n1C)O 3.43663 2.069720 1.313010 2.9614 67.37 -0.1898 0.0487 0.2385 908.5869 0.130352 -379.962634 -379.954105 -379.953161 -379.996519 29.716 -1565.188796 -1574.056753 -1582.947301 -1459.078907 5115 gdb_5116 Cn1c(cnc1O)O 3.49523 2.135050 1.336590 1.8185 59.15 -0.1819 0.0616 0.2435 854.6354 0.107510 -415.892539 -415.884545 -415.883601 -415.925405 28.251 -1384.870320 -1392.296261 -1400.000817 -1291.235937 5116 gdb_5117 Cc1ccn(c1C)C 3.26166 1.957920 1.252100 1.8963 79.78 -0.1870 0.0538 0.2409 1001.5012 0.165026 -327.974870 -327.965809 -327.964864 -328.009102 32.115 -1857.804400 -1869.005436 -1879.674344 -1732.419945 5117 gdb_5118 Cc1ccn(c1N)C 3.33445 1.975010 1.267580 1.3640 76.15 -0.1845 0.0543 0.2388 973.8668 0.154170 -344.021026 -344.012090 -344.011146 -344.054826 31.846 -1738.163534 -1748.553829 -1758.630368 -1618.885369 5118 gdb_5119 Cc1ccn(c1O)C 3.42363 1.981990 1.275600 0.9997 71.99 -0.1746 0.0591 0.2337 953.1466 0.141357 -363.898963 -363.890061 -363.889116 -363.932788 31.237 -1673.838842 -1683.361918 -1692.844834 -1561.313928 5119 gdb_5120 Cc1c(ccn1C)N 3.28407 1.992980 1.264600 1.5282 76.16 -0.1724 0.0528 0.2252 969.4889 0.154190 -344.018419 -344.009508 -344.008564 -344.051963 31.902 -1736.527619 -1746.933600 -1757.010140 -1617.088810 5120 gdb_5121 Cn1ccc(c1O)N 3.45138 2.022240 1.294450 0.3327 67.95 -0.1728 0.0609 0.2337 919.1874 0.131537 -379.945056 -379.936870 -379.935926 -379.977567 30.078 -1554.158443 -1563.241636 -1572.132183 -1447.186356 5121 gdb_5122 Cc1c(ccn1C)O 3.29800 2.012190 1.269560 1.5699 72.14 -0.1756 0.0515 0.2271 946.7891 0.141495 -363.897709 -363.888925 -363.887980 -363.931155 31.174 -1673.051946 -1682.649068 -1692.131984 -1560.289206 5122 gdb_5123 Cn1ccc(c1N)O 3.37860 2.021380 1.283300 0.4295 68.24 -0.1757 0.0517 0.2274 920.7010 0.130842 -379.942715 -379.934129 -379.933185 -379.975782 30.763 -1552.689444 -1561.521634 -1570.412181 -1446.066253 5123 gdb_5124 Cn1ccc(c1O)O 3.46184 2.030460 1.293900 1.2510 64.02 -0.1719 0.0568 0.2287 899.1381 0.118208 -399.819234 -399.810911 -399.809967 -399.851941 29.949 -1487.474944 -1495.583615 -1503.881167 -1387.363413 5124 gdb_5125 Cc1c(n(cn1)C)C 3.32703 1.983520 1.272220 3.7207 75.35 -0.2027 0.0408 0.2435 975.7154 0.153966 -344.038598 -344.029862 -344.028918 -344.071997 30.752 -1749.190123 -1759.705918 -1769.782458 -1629.660326 5125 gdb_5126 Cc1c(n(cn1)C)O 3.50656 2.001620 1.294860 2.8790 67.78 -0.1906 0.0488 0.2394 928.0235 0.130176 -379.961004 -379.952305 -379.951361 -379.994995 29.820 -1564.165956 -1572.927237 -1581.817785 -1458.122583 5126 gdb_5127 Cc1c(ncn1C)N 3.35439 2.020620 1.284880 3.1999 71.94 -0.1792 0.0401 0.2193 943.8064 0.143346 -360.085914 -360.077410 -360.076466 -360.118661 30.414 -1630.277167 -1640.049365 -1649.532908 -1516.715608 5127 gdb_5128 Cn1cnc(c1O)N 3.53309 2.043770 1.314440 1.7885 63.76 -0.1902 0.0471 0.2373 894.3026 0.120312 -396.009657 -396.001617 -396.000673 -396.042375 28.725 -1446.091980 -1454.377609 -1462.675161 -1345.627162 5128 gdb_5129 Cc1c(ncn1C)O 3.37416 2.039600 1.291770 3.0628 67.85 -0.1878 0.0356 0.2234 920.9798 0.131044 -379.967792 -379.959630 -379.958685 -380.000198 29.290 -1568.425488 -1577.523741 -1586.413661 -1461.387512 5129 gdb_5130 Cn1cnc(c1N)O 3.46144 2.048270 1.306100 2.1294 63.77 -0.1891 0.0373 0.2264 894.5503 0.120189 -396.012252 -396.004104 -396.003160 -396.045141 28.947 -1447.720366 -1455.938224 -1464.235776 -1347.362852 5130 gdb_5131 Cn1cnc(c1O)O 3.55940 2.053140 1.312820 1.9829 60.04 -0.1769 0.0420 0.2189 874.1001 0.107035 -415.887085 -415.878860 -415.877916 -415.919840 28.684 -1381.447886 -1388.728873 -1396.433428 -1287.743849 5131 gdb_5132 Cn1ccn(c1=O)C 3.65219 2.066090 1.342010 3.2929 67.79 -0.1870 0.0368 0.2238 901.7142 0.131201 -379.981176 -379.973079 -379.972134 -380.013737 28.661 -1576.824068 -1585.963109 -1594.853029 -1469.883357 5132 gdb_5133 C#CCc1ccc[nH]1 5.78310 1.358540 1.130680 1.3725 72.75 -0.1993 0.0424 0.2416 1013.3630 0.119675 -325.529530 -325.522150 -325.521206 -325.561741 27.726 -1579.034782 -1587.736449 -1596.034001 -1479.124054 5133 gdb_5134 C#CCc1ccco1 5.59265 1.315710 1.194120 0.8466 68.98 -0.2215 0.0142 0.2357 995.2445 0.107046 -345.396532 -345.389366 -345.388422 -345.428602 26.441 -1507.848279 -1515.795680 -1523.500236 -1414.586636 5134 gdb_5135 C#CCc1cnc[nH]1 5.99902 1.349430 1.139490 3.3267 68.25 -0.2206 0.0291 0.2498 990.7781 0.108472 -341.588156 -341.580995 -341.580051 -341.620262 26.274 -1467.218953 -1475.168865 -1482.873420 -1373.619711 5135 gdb_5136 C#CCc1cnco1 5.84091 1.316090 1.196770 1.5673 64.52 -0.2454 -0.0018 0.2436 972.6386 0.095829 -361.456505 -361.449534 -361.448590 -361.488438 25.086 -1396.877705 -1404.058290 -1411.169850 -1309.907467 5136 gdb_5137 C#CCc1[nH]ccn1 6.09056 1.400470 1.146610 3.0567 68.03 -0.2188 0.0338 0.2526 979.1936 0.108259 -341.591780 -341.584580 -341.583635 -341.624388 26.399 -1469.493046 -1477.418485 -1485.122413 -1376.208813 5137 gdb_5138 C#CCc1ncco1 5.84754 1.362390 1.212140 1.2806 64.41 -0.2447 -0.0007 0.2440 960.6157 0.095668 -361.458164 -361.451175 -361.450231 -361.490223 25.199 -1397.918742 -1405.088032 -1412.199592 -1311.027571 5138 gdb_5139 c1cc([nH]c1)CC#N 5.80918 1.350770 1.141900 2.4660 67.92 -0.2158 0.0227 0.2386 988.0306 0.109366 -341.637234 -341.630196 -341.629252 -341.669419 25.664 -1498.015840 -1506.042935 -1513.747491 -1404.466171 5139 gdb_5140 c1cc(oc1)CC#N 5.67215 1.315360 1.200060 4.1570 64.16 -0.2378 -0.0033 0.2345 969.2512 0.096840 -361.504106 -361.497329 -361.496385 -361.535985 24.298 -1426.747761 -1434.050083 -1441.161642 -1339.743638 5140 gdb_5141 c1c([nH]cn1)CC#N 6.03239 1.338160 1.149370 2.0842 63.53 -0.2384 0.0097 0.2481 966.9679 0.098103 -357.694950 -357.688121 -357.687177 -357.727060 24.249 -1385.628978 -1392.898043 -1400.009602 -1298.409620 5141 gdb_5142 c1c(ocn1)CC#N 5.94254 1.315220 1.200410 3.1356 59.77 -0.2631 -0.0191 0.2440 947.5007 0.085555 -377.562846 -377.556254 -377.555310 -377.594577 22.991 -1315.003468 -1321.532699 -1328.051262 -1234.283848 5142 gdb_5143 c1cnc([nH]1)CC#N 6.14356 1.413730 1.157440 1.2681 63.13 -0.2342 0.0155 0.2496 949.0782 0.097919 -357.698499 -357.691634 -357.690690 -357.731445 24.320 -1387.856008 -1395.102482 -1402.214041 -1301.161247 5143 gdb_5144 c1coc(n1)CC#N 5.93932 1.363320 1.217310 3.5850 59.70 -0.2612 -0.0189 0.2423 934.9598 0.085402 -377.564435 -377.557830 -377.556886 -377.596274 23.092 -1316.000580 -1322.521653 -1329.040217 -1235.348730 5144 gdb_5145 C#CCc1cc[nH]c1 6.02522 1.296910 1.074170 1.8735 71.97 -0.2042 0.0461 0.2503 1045.6809 0.119472 -325.527559 -325.520091 -325.519147 -325.559861 28.032 -1577.797962 -1586.444408 -1594.741960 -1477.944337 5145 gdb_5146 C#CCc1c[nH]cn1 6.26334 1.321010 1.098200 3.2810 67.76 -0.2222 0.0311 0.2533 1012.4001 0.108170 -341.589856 -341.582651 -341.581707 -341.621857 26.606 -1468.285719 -1476.208020 -1483.912575 -1374.620588 5146 gdb_5147 C#CCc1ccoc1 5.79779 1.255080 1.119900 0.4713 67.94 -0.2261 0.0165 0.2425 1025.7413 0.107129 -345.393920 -345.386751 -345.385806 -345.426103 26.464 -1506.209225 -1514.154744 -1521.858672 -1413.018491 5147 gdb_5148 C#CCc1cocn1 6.36414 1.322870 1.102560 0.9610 63.44 -0.2452 0.0017 0.2469 994.4071 0.095710 -361.457954 -361.451000 -361.450056 -361.489720 25.207 -1397.786965 -1404.978218 -1412.089778 -1310.711934 5148 gdb_5149 c1c[nH]cc1CC#N 5.67940 1.247590 1.132950 5.4909 67.51 -0.2212 0.0270 0.2483 1017.2512 0.109428 -341.636370 -341.629305 -341.628361 -341.668771 25.774 -1497.473672 -1505.483825 -1513.188380 -1404.059545 5149 gdb_5150 c1c(nc[nH]1)CC#N 6.31314 1.333450 1.108390 4.3145 62.85 -0.2380 0.0169 0.2550 980.9294 0.098000 -357.698849 -357.692033 -357.691089 -357.730745 24.398 -1388.075636 -1395.352858 -1402.464417 -1300.721991 5150 gdb_5151 c1cocc1CC#N 5.86879 1.253310 1.126380 3.5286 63.12 -0.2412 0.0009 0.2421 999.3313 0.096921 -361.502015 -361.495230 -361.494286 -361.534033 24.317 -1425.435639 -1432.732941 -1439.844501 -1338.518740 5151 gdb_5152 c1c(nco1)CC#N 6.43649 1.331090 1.110490 2.7651 58.63 -0.2619 -0.0129 0.2490 964.9434 0.085446 -377.565209 -377.558622 -377.557677 -377.596865 23.085 -1316.486272 -1323.018640 -1329.536576 -1235.719588 5152 gdb_5153 C#CCn1cccc1 5.34585 1.304120 1.244950 1.6363 72.64 -0.2053 0.0273 0.2326 995.5139 0.119384 -325.517427 -325.510070 -325.509126 -325.550064 27.317 -1571.440041 -1580.156141 -1588.453692 -1471.796632 5153 gdb_5154 C#CCn1ccnc1 5.87708 1.318020 1.196450 3.6146 68.12 -0.2259 0.0184 0.2443 981.3610 0.108271 -341.576570 -341.569438 -341.568493 -341.609035 25.858 -1459.948634 -1467.916743 -1475.620671 -1366.574667 5154 gdb_5155 c1ccn(c1)CC#N 5.41924 1.311880 1.246800 3.2316 67.91 -0.2207 0.0069 0.2276 969.2230 0.109062 -341.622653 -341.615678 -341.614734 -341.654890 25.277 -1488.866131 -1496.932760 -1504.637315 -1395.349093 5155 gdb_5156 c1cn(cn1)CC#N 5.85291 1.313970 1.216490 3.3754 63.45 -0.2418 -0.0035 0.2383 953.9763 0.097818 -357.680373 -357.673588 -357.672644 -357.712649 23.892 -1376.481780 -1383.778454 -1390.890014 -1289.366588 5156 gdb_5157 c1cc(oc1)NC=N 5.19249 1.423150 1.355610 2.3370 65.51 -0.2211 0.0155 0.2366 926.9385 0.108586 -378.742724 -378.735524 -378.734580 -378.775642 25.764 -1427.535912 -1435.460723 -1443.165278 -1334.190183 5157 gdb_5158 c1c(ocn1)NC=N 5.43323 1.448690 1.343840 3.6676 61.30 -0.2378 -0.0004 0.2375 902.8770 0.097294 -394.802469 -394.795422 -394.794478 -394.834933 24.529 -1316.422266 -1323.553905 -1330.665465 -1229.169022 5158 gdb_5159 c1coc(n1)NC=N 6.21250 1.459520 1.181860 3.5362 64.51 -0.2130 -0.0022 0.2108 944.0356 0.097477 -394.805018 -394.798165 -394.797221 -394.836808 24.542 -1318.021786 -1325.275163 -1332.386722 -1230.345601 5159 gdb_5160 N=COC1=CC=CN1 7.53069 1.212930 1.069480 2.3335 67.39 -0.2043 0.0102 0.2145 1048.3708 0.108604 -378.746816 -378.739725 -378.738781 -378.778738 25.917 -1430.103679 -1438.096888 -1445.801444 -1336.132951 5160 gdb_5161 N=COC1=CC=CO1 7.60172 1.268260 1.113000 2.9970 63.53 -0.2204 0.0022 0.2226 1003.8999 0.095972 -398.614900 -398.608018 -398.607074 -398.646971 24.489 -1359.596140 -1366.831946 -1373.943506 -1272.456475 5161 gdb_5162 N=COC1=CN=CN1 7.86555 1.214750 1.074660 2.1970 63.06 -0.2239 0.0008 0.2247 1024.4979 0.097342 -394.803540 -394.796690 -394.795746 -394.835335 24.443 -1317.094328 -1324.349587 -1331.461146 -1229.421280 5162 gdb_5163 N=COC1=CN=CO1 7.99309 1.259110 1.118030 2.6650 59.08 -0.2431 -0.0102 0.2329 982.6319 0.084608 -414.672367 -414.665657 -414.664713 -414.704451 23.172 -1247.053028 -1253.507586 -1260.026149 -1166.298895 5163 gdb_5164 N=COC1=NC=CN1 8.01949 1.261920 1.090350 2.2057 63.12 -0.2182 0.0049 0.2230 1010.1421 0.097445 -394.813323 -394.806423 -394.805479 -394.845195 24.561 -1323.233248 -1330.457132 -1337.568691 -1235.608519 5164 gdb_5165 N=COC1=NC=CO1 8.23186 1.284290 1.110960 2.4095 59.19 -0.2391 -0.0111 0.2280 982.6666 0.084916 -414.680455 -414.673808 -414.672864 -414.712247 23.112 -1252.128321 -1258.622412 -1265.140975 -1171.190955 5165 gdb_5166 c1cc([nH]c1)CC=O 5.29579 1.376880 1.168790 0.9021 69.81 -0.2069 -0.0295 0.1775 991.1093 0.119752 -362.709420 -362.702017 -362.701072 -362.742540 26.488 -1555.241523 -1563.928131 -1572.225055 -1455.645177 5166 gdb_5167 c1cc(oc1)CC=O 6.09023 1.181390 1.092250 2.5002 65.27 -0.2238 -0.0281 0.1957 1049.5223 0.106848 -382.577170 -382.569956 -382.569011 -382.610145 25.332 -1484.524397 -1492.441050 -1500.144978 -1391.574626 5167 gdb_5168 c1c([nH]cn1)CC=O 5.49044 1.474560 1.178840 3.4522 63.85 -0.2188 -0.0425 0.1762 948.8085 0.108528 -378.770645 -378.763688 -378.762744 -378.802769 24.825 -1445.056591 -1453.133886 -1460.838442 -1351.212620 5168 gdb_5169 c1c(ocn1)CC=O 6.44368 1.170830 1.087180 1.8919 60.75 -0.2440 -0.0376 0.2064 1032.2852 0.095566 -398.636505 -398.629480 -398.628536 -398.669244 24.038 -1373.153472 -1380.299544 -1387.411104 -1286.432983 5169 gdb_5170 c1cnc([nH]1)CC=O 5.46653 1.516310 1.195530 1.7797 63.78 -0.2179 -0.0413 0.1766 939.4028 0.108417 -378.774228 -378.767257 -378.766313 -378.806777 24.894 -1447.304955 -1455.373466 -1463.078022 -1353.727676 5170 gdb_5171 c1coc(n1)CC=O 6.27944 1.236910 1.120390 2.2108 60.71 -0.2470 -0.0363 0.2106 1007.0600 0.095514 -398.638394 -398.631367 -398.630423 -398.671434 24.057 -1374.338836 -1381.483654 -1388.595213 -1287.807228 5171 gdb_5172 c1cc([nH]c1)NC=O 5.82977 1.436580 1.152570 5.0817 68.14 -0.1898 0.0074 0.1972 965.7687 0.108947 -378.776390 -378.769163 -378.768218 -378.808614 26.359 -1448.661630 -1456.569498 -1464.273426 -1354.880410 5172 gdb_5173 c1cc(oc1)NC=O 5.97930 1.464010 1.176060 2.8904 63.98 -0.2061 -0.0074 0.1987 937.4761 0.096818 -398.650032 -398.643327 -398.642383 -398.681350 24.502 -1381.641786 -1388.988661 -1396.100221 -1294.029607 5173 gdb_5174 c1c([nH]cn1)NC=O 5.94678 1.460310 1.172410 6.6073 63.22 -0.2079 -0.0026 0.2053 935.1082 0.097672 -394.833774 -394.826818 -394.825873 -394.865689 24.896 -1336.066435 -1343.255178 -1350.366110 -1248.468689 5174 gdb_5175 c1c(ocn1)NC=O 5.52390 1.441040 1.343520 3.6551 57.03 -0.2530 -0.0111 0.2419 884.7173 0.085155 -414.703548 -414.696800 -414.695856 -414.736104 23.204 -1266.619386 -1273.050099 -1279.568662 -1186.161437 5175 gdb_5176 c1cnc([nH]1)NC=O 5.84303 1.579730 1.243530 0.8095 63.24 -0.2113 -0.0119 0.1994 894.0098 0.098712 -394.851444 -394.845000 -394.844055 -394.882226 23.909 -1347.154519 -1354.664547 -1361.775479 -1258.845805 5176 gdb_5177 c1coc(n1)NC=O 6.27237 1.467130 1.189030 4.4455 59.69 -0.2301 -0.0184 0.2117 918.7660 0.085214 -414.706177 -414.699556 -414.698612 -414.737869 23.309 -1268.269108 -1274.779513 -1281.298077 -1187.268991 5177 gdb_5178 c1cc([nH]c1)OC=O 7.47330 1.206590 1.074860 3.2759 62.07 -0.2164 -0.0081 0.2083 1023.7409 0.096318 -398.649298 -398.642393 -398.641449 -398.681011 24.894 -1381.181194 -1388.402568 -1395.514128 -1293.816881 5178 gdb_5179 c1cc(oc1)OC=O 7.54259 1.250570 1.118340 3.6474 57.93 -0.2348 -0.0143 0.2206 983.0647 0.083633 -418.516650 -418.509908 -418.508964 -418.548982 23.451 -1310.214319 -1316.649424 -1323.167987 -1229.975998 5179 gdb_5180 c1c([nH]cn1)OC=O 7.81162 1.206570 1.079780 2.8525 57.89 -0.2377 -0.0179 0.2198 1000.5416 0.085025 -414.705457 -414.698786 -414.697842 -414.737051 23.440 -1267.817301 -1274.296331 -1280.814895 -1186.755688 5180 gdb_5181 c1c(ocn1)OC=O 7.97847 1.225470 1.106480 1.7897 54.00 -0.2596 -0.0284 0.2312 972.1573 0.072410 -434.573876 -434.567407 -434.566463 -434.605587 22.089 -1197.519978 -1203.237212 -1209.162780 -1123.269348 5181 gdb_5182 c1cnc([nH]1)OC=O 8.05652 1.252770 1.088010 4.1565 58.08 -0.2300 -0.0153 0.2147 988.9973 0.084993 -414.713710 -414.706937 -414.705993 -414.745694 23.621 -1272.996133 -1279.411157 -1285.929721 -1192.179249 5182 gdb_5183 c1coc(n1)OC=O 8.26878 1.274610 1.108410 3.5116 54.18 -0.2518 -0.0310 0.2208 961.9458 0.072440 -434.580143 -434.573624 -434.572680 -434.611947 22.209 -1201.452577 -1207.138436 -1213.064003 -1127.260305 5183 gdb_5184 c1c(nc[nH]1)NC=N 5.86768 1.476300 1.179530 0.8967 67.07 -0.1912 0.0266 0.2178 951.3085 0.110724 -374.944808 -374.937976 -374.937032 -374.975964 25.593 -1393.470331 -1401.625438 -1409.329993 -1298.658741 5184 gdb_5185 c1cocc1NC=N 5.75014 1.449590 1.157730 3.3107 66.52 -0.1988 0.0163 0.2151 965.6104 0.109305 -378.745180 -378.738302 -378.737357 -378.776430 25.742 -1429.077074 -1437.203943 -1444.907871 -1334.684660 5185 gdb_5186 c1c(nco1)NC=N 5.94199 1.490350 1.191500 1.7626 62.35 -0.2107 0.0033 0.2140 928.6223 0.098141 -394.812716 -394.806114 -394.805169 -394.843746 24.255 -1322.852350 -1330.263232 -1337.374164 -1234.699259 5186 gdb_5187 N=COC1=CNC=C1 7.45180 1.196520 1.058090 4.9613 66.83 -0.2130 0.0228 0.2359 1055.7819 0.108644 -378.744367 -378.737269 -378.736325 -378.776342 25.960 -1428.566909 -1436.555726 -1444.260282 -1334.629439 5187 gdb_5188 N=COC1=CNC=N1 8.05017 1.239970 1.074470 4.9598 63.68 -0.2150 0.0157 0.2307 1019.4118 0.097523 -394.810379 -394.803457 -394.802513 -394.842780 24.513 -1321.385862 -1328.595940 -1335.707500 -1234.093085 5188 gdb_5189 N=COC1=COC=C1 7.68041 1.199660 1.056690 2.5689 62.66 -0.2304 0.0021 0.2325 1037.8077 0.096196 -398.609762 -398.602988 -398.602044 -398.641435 24.414 -1356.371999 -1363.675576 -1370.787135 -1268.982585 5189 gdb_5190 N=COC1=COC=N1 8.28246 1.235840 1.075380 2.6810 59.45 -0.2357 -0.0124 0.2233 1002.1546 0.084929 -414.676084 -414.669399 -414.668455 -414.708249 23.164 -1249.385479 -1255.855725 -1262.374288 -1168.682174 5190 gdb_5191 c1c[nH]cc1CC=O 5.79812 1.174810 1.066750 3.7926 68.67 -0.2115 -0.0109 0.2007 1074.1275 0.119557 -362.707475 -362.700008 -362.699063 -362.740998 26.694 -1554.021018 -1562.667465 -1570.964389 -1454.677559 5191 gdb_5192 c1c(nc[nH]1)CC=O 6.08773 1.176260 1.090150 4.9465 64.20 -0.2243 -0.0134 0.2109 1047.3785 0.108232 -378.769235 -378.762027 -378.761083 -378.802114 25.352 -1444.171803 -1452.091594 -1459.796150 -1350.801601 5192 gdb_5193 c1cocc1CC=O 6.05089 1.138340 1.055280 2.4894 63.96 -0.2296 -0.0233 0.2063 1071.6651 0.106934 -382.573508 -382.566287 -382.565343 -382.606586 25.328 -1482.226459 -1490.138720 -1497.843275 -1389.341322 5193 gdb_5194 c1c(nco1)CC=O 6.36093 1.162240 1.077440 2.6706 59.80 -0.2427 -0.0258 0.2170 1037.8001 0.095672 -398.636582 -398.629600 -398.628656 -398.669203 24.050 -1373.201790 -1380.374845 -1387.486405 -1286.407255 5194 gdb_5195 c1c[nH]cc1NC=O 5.74316 1.445150 1.154610 3.0214 66.47 -0.1958 0.0191 0.2149 962.5131 0.109626 -378.781246 -378.774330 -378.773386 -378.812574 25.902 -1451.708814 -1459.811837 -1467.516393 -1357.365345 5195 gdb_5196 c1c(nc[nH]1)NC=O 5.93238 1.486730 1.188800 2.5392 62.23 -0.2084 0.0107 0.2192 925.2434 0.098458 -394.846966 -394.840358 -394.839414 -394.878032 24.302 -1344.344534 -1351.751650 -1358.863209 -1256.214032 5196 gdb_5197 c1cocc1NC=O 5.81648 1.460710 1.167510 3.9072 61.79 -0.2150 0.0005 0.2155 939.1887 0.097057 -398.647092 -398.640449 -398.639505 -398.678263 24.439 -1379.796910 -1387.182691 -1394.294250 -1292.092487 5197 gdb_5198 c1c(nco1)NC=O 6.01175 1.500940 1.201070 2.1054 57.62 -0.2291 -0.0112 0.2179 902.9332 0.085822 -414.713562 -414.707165 -414.706221 -414.744531 23.010 -1272.903262 -1279.554229 -1286.072793 -1191.449456 5198 gdb_5199 c1c[nH]cc1OC=O 7.47808 1.182720 1.060180 5.5795 61.40 -0.2224 0.0046 0.2270 1033.5764 0.096396 -398.647816 -398.640869 -398.639925 -398.679885 24.892 -1380.251226 -1387.446244 -1394.557804 -1293.110306 5199 gdb_5200 c1c(nc[nH]1)OC=O 8.01427 1.233330 1.080280 6.4910 58.10 -0.2314 0.0035 0.2349 994.3483 0.085218 -414.712185 -414.705512 -414.704568 -414.743792 23.487 -1272.039182 -1278.516957 -1285.035521 -1190.985727 5200 gdb_5201 c1cocc1OC=O 7.65736 1.187290 1.060090 3.2382 57.51 -0.2434 -0.0083 0.2351 1015.4465 0.083865 -418.512390 -418.505766 -418.504822 -418.543990 23.417 -1307.541131 -1314.050282 -1320.568845 -1226.843473 5201 gdb_5202 c1c(nco1)OC=O 8.28013 1.228340 1.077590 3.7903 54.09 -0.2526 -0.0202 0.2323 978.7762 0.072552 -434.577111 -434.570621 -434.569677 -434.608798 22.196 -1199.549969 -1205.254026 -1211.179594 -1125.284279 5202 gdb_5203 c1ccn(c1)CC=O 6.33619 1.171750 1.084160 1.2003 68.46 -0.2151 -0.0393 0.1758 1063.6671 0.118967 -362.698593 -362.691162 -362.690217 -362.732147 26.343 -1548.447483 -1557.116520 -1565.413444 -1449.123476 5203 gdb_5204 c1cn(cn1)CC=O 6.70400 1.174030 1.080000 1.4830 63.79 -0.2354 -0.0489 0.1865 1041.9944 0.107872 -378.756861 -378.749690 -378.748745 -378.789737 24.912 -1436.407007 -1444.350015 -1452.053943 -1343.034922 5204 gdb_5205 CC#Cc1ccc[nH]1 8.54009 1.002150 0.901950 1.8027 83.88 -0.1908 0.0092 0.2000 1258.1149 0.119888 -325.548693 -325.540835 -325.539891 -325.583067 27.834 -1591.059737 -1599.461455 -1607.759007 -1492.506311 5205 gdb_5206 CC#Cc1ccco1 8.77427 1.017430 0.916930 0.6215 80.08 -0.2057 -0.0113 0.1944 1229.2443 0.107193 -345.414833 -345.407236 -345.406292 -345.448811 26.457 -1519.332321 -1527.009266 -1534.713822 -1427.267965 5206 gdb_5207 CC#Cc1cnc[nH]1 9.03360 0.998730 0.904390 3.7862 78.61 -0.2083 -0.0028 0.2055 1235.0018 0.108607 -341.607063 -341.599433 -341.598489 -341.640949 26.431 -1479.083266 -1486.738876 -1494.443431 -1386.600990 5207 gdb_5208 CC#Cc1cnco1 9.28887 1.013790 0.919290 2.4298 74.94 -0.2243 -0.0248 0.1995 1206.4975 0.095930 -361.474696 -361.467289 -361.466345 -361.508578 25.140 -1408.292721 -1415.199712 -1422.311272 -1322.545499 5208 gdb_5209 CC#Cc1[nH]ccn1 8.85876 1.025870 0.924710 3.6418 78.95 -0.2091 -0.0057 0.2034 1218.7797 0.108444 -341.605306 -341.597692 -341.596748 -341.639199 26.481 -1477.980733 -1485.646383 -1493.350938 -1385.502849 5209 gdb_5210 CC#Cc1ncco1 9.09290 1.041940 0.940320 1.5331 75.02 -0.2273 -0.0281 0.1992 1190.0765 0.095766 -361.472352 -361.464961 -361.464017 -361.505971 25.207 -1406.821840 -1413.738871 -1420.850431 -1320.909583 5210 gdb_5211 CC#Cc1cc[nH]c1 8.61028 0.980210 0.884880 2.0201 81.09 -0.1948 0.0244 0.2192 1275.1273 0.119852 -325.546399 -325.538515 -325.537571 -325.580889 27.981 -1589.620232 -1598.005634 -1606.303186 -1491.139597 5211 gdb_5212 CC#Cc1c[nH]cn1 8.93818 1.002980 0.906890 3.4247 76.88 -0.2059 0.0135 0.2195 1235.8657 0.108410 -341.604162 -341.596527 -341.595582 -341.638008 26.587 -1477.262863 -1484.915335 -1492.619263 -1384.755486 5212 gdb_5213 CC#Cc1ccoc1 8.87961 0.977630 0.885540 0.8142 76.07 -0.2137 0.0006 0.2142 1256.7560 0.107290 -345.412567 -345.404944 -345.404000 -345.446802 26.551 -1517.910386 -1525.571015 -1533.275571 -1426.007300 5213 gdb_5214 CC#Cc1cocn1 9.22048 0.999500 0.906860 1.4911 71.96 -0.2258 -0.0118 0.2139 1218.5021 0.095849 -361.471902 -361.464487 -361.463543 -361.505713 25.266 -1406.539461 -1413.441432 -1420.552992 -1320.747685 5214 gdb_5215 c1cc(oc1)N=CN 7.86692 1.201000 1.042440 2.5893 75.78 -0.1829 -0.0069 0.1759 1069.2094 0.108525 -378.758804 -378.751664 -378.750720 -378.790302 26.529 -1437.626257 -1445.588718 -1453.293274 -1343.389465 5215 gdb_5216 c1c(ocn1)N=CN 8.31172 1.195100 1.045220 4.8992 70.76 -0.1996 -0.0180 0.1816 1046.9521 0.097228 -394.819238 -394.812243 -394.811298 -394.850668 25.282 -1326.944964 -1334.109234 -1341.220166 -1239.042876 5216 gdb_5217 c1coc(n1)N=CN 8.25636 1.216090 1.060030 2.9297 69.23 -0.2003 -0.0142 0.1861 1039.2127 0.096969 -394.823206 -394.815873 -394.814929 -394.855573 25.439 -1329.434920 -1336.387092 -1343.498652 -1242.120808 5217 gdb_5218 CCN=c1[nH]cco1 5.69695 1.295910 1.147300 3.0644 69.45 -0.1873 0.0307 0.2180 1057.0498 0.130654 -379.939319 -379.931266 -379.930322 -379.973015 28.652 -1550.558424 -1559.725075 -1568.615623 -1444.329935 5218 gdb_5219 CCN=c1occo1 6.90522 1.191180 1.050020 3.0891 65.51 -0.2160 0.0158 0.2318 1108.7582 0.118466 -399.809959 -399.802381 -399.801437 -399.843710 26.867 -1481.654798 -1490.230964 -1498.528515 -1382.198387 5219 gdb_5220 CCCc1ccc[nH]1 6.30420 1.037420 0.952100 1.8671 78.86 -0.1933 0.0489 0.2422 1270.3901 0.166931 -327.973997 -327.965737 -327.964793 -328.007476 30.514 -1857.256585 -1868.960255 -1879.629791 -1731.399615 5220 gdb_5221 CCCc1ccco1 6.44529 1.067190 0.974140 0.4520 74.95 -0.2117 0.0237 0.2354 1233.0000 0.154526 -347.844401 -347.836471 -347.835527 -347.877396 29.037 -1788.204867 -1799.227063 -1809.303602 -1668.781747 5221 gdb_5222 CCCc1cnc[nH]1 6.61558 1.034570 0.952770 3.8224 74.33 -0.2138 0.0348 0.2486 1247.4466 0.155828 -344.033406 -344.025421 -344.024477 -344.066490 29.021 -1745.932096 -1756.919151 -1766.995691 -1626.204634 5222 gdb_5223 CCCc1cnco1 6.74985 1.061990 0.975550 2.1643 70.51 -0.2349 0.0071 0.2420 1211.0731 0.143326 -363.905122 -363.897382 -363.896438 -363.938002 27.697 -1677.703670 -1687.955912 -1697.439455 -1564.585760 5223 gdb_5224 CCCc1[nH]ccn1 6.42124 1.061890 0.984000 3.3909 74.46 -0.2134 0.0366 0.2500 1228.1524 0.155633 -344.035813 -344.027740 -344.026796 -344.069704 29.152 -1747.442510 -1758.374344 -1768.450884 -1628.221448 5224 gdb_5225 CCCc1ncco1 6.61231 1.091540 0.999850 1.4153 70.46 -0.2355 0.0088 0.2443 1194.2203 0.143201 -363.906862 -363.899089 -363.898145 -363.939958 27.799 -1678.795535 -1689.027070 -1698.510613 -1565.813168 5225 gdb_5226 CCNc1ccc[nH]1 6.61146 1.084990 0.992430 1.4988 75.59 -0.1850 0.0539 0.2389 1212.3991 0.155680 -344.013649 -344.005538 -344.004594 -344.046950 29.927 -1733.534401 -1744.442390 -1754.518929 -1613.943108 5226 gdb_5227 CCNc1ccco1 6.98484 1.132820 1.001160 1.5185 72.84 -0.1784 0.0403 0.2187 1175.7651 0.142994 -363.886055 -363.878117 -363.877173 -363.919358 28.884 -1665.738956 -1675.866951 -1685.350495 -1552.886482 5227 gdb_5228 CCNc1cnco1 7.32601 1.124780 1.003840 3.1605 68.56 -0.1975 0.0214 0.2189 1154.2529 0.131822 -379.946224 -379.938511 -379.937566 -379.979304 27.478 -1554.891373 -1564.271378 -1573.161298 -1448.276339 5228 gdb_5229 CCNc1ncco1 7.31149 1.143590 1.006480 1.8374 68.06 -0.1988 0.0328 0.2317 1152.3653 0.131794 -379.955412 -379.947694 -379.946749 -379.988214 27.724 -1560.656926 -1570.033793 -1578.923713 -1453.867444 5229 gdb_5230 CCOc1ccc[nH]1 7.09838 1.142630 0.996510 1.4371 71.52 -0.1787 0.0635 0.2422 1171.3900 0.142953 -363.893269 -363.885314 -363.884370 -363.925972 29.253 -1670.265806 -1680.383133 -1689.866677 -1557.036827 5230 gdb_5231 CCOc1ccco1 7.18431 1.193590 1.036830 1.1222 68.24 -0.1916 0.0382 0.2298 1123.5305 0.130269 -383.762691 -383.754888 -383.753944 -383.796659 27.806 -1600.597874 -1609.922030 -1618.812578 -1494.900258 5231 gdb_5232 CCOc1cnc[nH]1 7.37226 1.144740 1.003370 3.4119 67.27 -0.1983 0.0462 0.2445 1145.5952 0.131826 -379.951460 -379.943779 -379.942835 -379.984002 27.698 -1558.177011 -1567.577095 -1576.467643 -1451.224377 5232 gdb_5233 CCOc1cnco1 7.43693 1.170050 1.046170 2.9230 63.96 -0.2219 0.0119 0.2338 1105.2479 0.119096 -399.821575 -399.814019 -399.813075 -399.854881 26.324 -1488.943943 -1497.533913 -1505.831465 -1389.208290 5233 gdb_5234 CCOc1[nH]ccn1 7.33111 1.183870 1.032410 2.2496 67.24 -0.1992 0.0529 0.2520 1125.8902 0.131814 -379.961042 -379.953334 -379.952390 -379.993683 27.808 -1564.189802 -1573.572944 -1582.463491 -1457.299291 5234 gdb_5235 CCOc1ncco1 7.49020 1.203720 1.050680 0.4631 63.39 -0.2204 0.0255 0.2458 1097.8060 0.119519 -399.831195 -399.823807 -399.822863 -399.863600 26.234 -1494.980579 -1503.675971 -1511.973523 -1394.679541 5235 gdb_5236 CNCc1ncco1 6.89513 1.145860 1.028380 2.0173 67.22 -0.2276 0.0039 0.2315 1140.7267 0.132041 -379.938469 -379.930857 -379.929913 -379.971262 26.923 -1550.025041 -1559.468424 -1568.358972 -1443.229912 5236 gdb_5237 COCc1ccc[nH]1 6.74338 1.140650 1.005400 1.9351 72.53 -0.1973 0.0423 0.2396 1164.9365 0.143297 -363.886498 -363.878591 -363.877647 -363.919459 28.522 -1666.016942 -1676.164390 -1685.647934 -1552.949861 5237 gdb_5238 COCc1ccco1 6.72033 1.127410 1.030130 1.1076 68.94 -0.2221 0.0117 0.2338 1147.7399 0.130582 -383.753154 -383.745448 -383.744504 -383.786134 27.201 -1594.613321 -1603.998345 -1612.888893 -1488.295726 5238 gdb_5239 COCc1cnc[nH]1 7.20014 1.114740 0.979700 4.6697 67.66 -0.2155 0.0327 0.2482 1162.7383 0.131659 -379.941270 -379.933380 -379.932436 -379.975351 27.314 -1551.782694 -1561.051629 -1569.942177 -1445.795796 5239 gdb_5240 COCc1cnco1 7.41835 1.128370 0.991630 2.9272 63.57 -0.2366 0.0056 0.2422 1137.1744 0.119125 -399.812752 -399.805102 -399.804158 -399.846130 26.027 -1483.407431 -1491.938416 -1500.235967 -1383.716958 5240 gdb_5241 COCc1[nH]ccn1 7.02613 1.180770 1.026820 3.2083 67.41 -0.2139 0.0380 0.2519 1123.4214 0.131915 -379.948142 -379.940371 -379.939427 -379.981400 27.245 -1556.094936 -1565.438545 -1574.329092 -1449.591598 5241 gdb_5242 COCc1ncco1 6.96550 1.164750 1.056370 1.3340 64.22 -0.2438 -0.0027 0.2411 1106.7688 0.119269 -399.813716 -399.806192 -399.805248 -399.846594 25.979 -1484.012349 -1492.622400 -1500.919952 -1384.008123 5242 gdb_5243 c1cc([nH]c1)CCO 6.46540 1.037840 0.958060 2.1097 71.22 -0.1969 0.0461 0.2431 1203.2317 0.143552 -363.894426 -363.886404 -363.885459 -363.927615 29.210 -1670.991834 -1681.067118 -1690.550034 -1558.067824 5243 gdb_5244 c1cc(oc1)CCO 6.66146 1.068200 0.976490 1.2833 67.33 -0.2155 0.0204 0.2359 1168.0363 0.131044 -383.764511 -383.756765 -383.755821 -383.797441 27.787 -1601.739940 -1611.099865 -1619.990412 -1495.390970 5244 gdb_5245 c1c([nH]cn1)CCO 6.79280 1.035170 0.958940 3.7292 66.79 -0.2176 0.0318 0.2494 1180.1804 0.132347 -379.953631 -379.945841 -379.944897 -379.986652 27.752 -1559.539333 -1568.871019 -1577.761566 -1452.887275 5245 gdb_5246 c1c(ocn1)CCO 6.99272 1.062640 0.977430 2.1594 62.98 -0.2389 0.0037 0.2426 1146.3894 0.119819 -399.824989 -399.817435 -399.816491 -399.857785 26.451 -1491.086258 -1499.677484 -1507.975036 -1391.030576 5246 gdb_5247 c1cnc([nH]1)CCO 6.56802 1.060470 0.983020 2.3247 66.96 -0.2177 0.0313 0.2490 1165.3907 0.132451 -379.956679 -379.948927 -379.947983 -379.989978 27.782 -1561.451980 -1570.807512 -1579.698059 -1454.974370 5247 gdb_5248 c1coc(n1)CCO 7.31248 1.088490 0.958690 0.5629 62.66 -0.2386 0.0072 0.2458 1149.0164 0.119495 -399.826979 -399.819326 -399.818382 -399.860594 26.626 -1492.335001 -1500.864104 -1509.161655 -1392.793249 5248 gdb_5249 CCCc1cc[nH]c1 6.34993 1.012600 0.932300 1.7983 78.26 -0.1986 0.0515 0.2502 1288.2265 0.166915 -327.972005 -327.963744 -327.962800 -328.005394 30.605 -1856.006587 -1867.709630 -1878.379166 -1730.093141 5249 gdb_5250 CCCc1c[nH]cn1 6.56941 1.047710 0.960700 3.3263 74.31 -0.2158 0.0366 0.2524 1241.6544 0.155720 -344.034388 -344.026416 -344.025471 -344.067392 29.157 -1746.548310 -1757.543522 -1767.619434 -1626.770647 5250 gdb_5251 CCCc1ccoc1 6.52975 1.010720 0.931050 0.8359 73.82 -0.2180 0.0241 0.2421 1270.0968 0.154544 -347.840014 -347.832062 -347.831118 -347.873096 29.069 -1785.451985 -1796.460376 -1806.536915 -1666.083458 5251 gdb_5252 CCCc1cocn1 6.73402 1.044430 0.960490 1.1964 69.87 -0.2386 0.0071 0.2456 1224.0002 0.143294 -363.903602 -363.895877 -363.894933 -363.936431 27.766 -1676.749856 -1687.011511 -1696.495054 -1563.599943 5252 gdb_5253 CCNc1cc[nH]c1 6.94960 1.079410 0.947510 1.3819 75.52 -0.1700 0.0577 0.2277 1231.2414 0.155397 -344.012149 -344.003974 -344.003030 -344.044892 30.543 -1732.593137 -1743.460965 -1753.537505 -1612.651694 5253 gdb_5254 CCNc1c[nH]cn1 7.18780 1.102450 0.971370 2.7502 71.65 -0.1782 0.0420 0.2202 1193.3056 0.144284 -360.078273 -360.070380 -360.069436 -360.110869 29.019 -1625.482371 -1635.637977 -1645.121520 -1511.826058 5254 gdb_5255 CCNc1ccoc1 7.11309 1.078540 0.949470 1.7774 71.19 -0.1891 0.0318 0.2208 1212.4474 0.143138 -363.881051 -363.873243 -363.872298 -363.913566 28.873 -1662.598901 -1672.808472 -1682.291388 -1549.251950 5255 gdb_5256 CCNc1cocn1 7.37598 1.099310 0.971150 1.7048 67.29 -0.1976 0.0143 0.2119 1176.5301 0.131864 -379.948023 -379.940386 -379.939442 -379.980505 27.601 -1556.020262 -1565.447957 -1574.338505 -1449.029978 5256 gdb_5257 CCOc1cc[nH]c1 7.08343 1.128070 0.985130 2.3019 71.38 -0.1876 0.0527 0.2402 1179.0804 0.142940 -363.889603 -363.881674 -363.880730 -363.922139 29.319 -1667.965358 -1678.099001 -1687.582544 -1554.631585 5257 gdb_5258 CCOc1c[nH]cn1 7.37937 1.164830 1.018810 2.4520 67.83 -0.1935 0.0340 0.2275 1134.5621 0.131737 -379.955625 -379.947916 -379.946972 -379.988379 27.798 -1560.790586 -1570.173100 -1579.063648 -1453.970983 5258 gdb_5259 CCOc1ccoc1 7.24019 1.128090 0.988130 1.1044 67.10 -0.2076 0.0261 0.2337 1159.7660 0.130695 -383.757531 -383.749977 -383.749033 -383.789834 27.603 -1597.359928 -1606.840333 -1615.730881 -1490.617509 5259 gdb_5260 CCOc1cocn1 7.57298 1.159430 1.018270 0.2756 63.63 -0.2146 0.0046 0.2191 1118.0613 0.119255 -399.823255 -399.815775 -399.814830 -399.856007 26.384 -1489.998158 -1498.635819 -1506.932743 -1389.914865 5260 gdb_5261 COCc1cc[nH]c1 6.92110 1.106410 0.965490 0.8289 71.41 -0.1986 0.0535 0.2521 1192.5662 0.142946 -363.883475 -363.875363 -363.874419 -363.917620 28.824 -1664.119983 -1674.138791 -1683.622335 -1551.795872 5261 gdb_5262 COCc1c[nH]cn1 7.15847 1.129750 0.987870 2.3765 67.24 -0.2162 0.0373 0.2534 1155.4195 0.131692 -379.945427 -379.937601 -379.936657 -379.978669 27.420 -1554.391249 -1563.700345 -1572.590892 -1447.877871 5262 gdb_5263 COCc1ccoc1 7.06868 1.106600 0.968460 1.7531 67.10 -0.2184 0.0251 0.2436 1173.3466 0.130541 -383.750924 -383.743148 -383.742204 -383.784081 27.326 -1593.213976 -1602.555075 -1611.445622 -1487.007450 5263 gdb_5264 COCc1cocn1 7.32150 1.127370 0.989090 1.0283 62.94 -0.2392 0.0070 0.2463 1138.1036 0.119225 -399.813942 -399.806370 -399.805426 -399.846849 26.059 -1484.154166 -1492.734097 -1501.031648 -1384.168137 5264 gdb_5265 c1c[nH]cc1CCO 6.53185 1.014920 0.936740 2.5457 70.67 -0.2017 0.0484 0.2501 1219.7543 0.143562 -363.892741 -363.884709 -363.883765 -363.925918 29.297 -1669.934481 -1680.003490 -1689.487034 -1557.002941 5265 gdb_5266 c1c(nc[nH]1)CCO 6.68968 1.044600 0.962430 3.7095 66.70 -0.2197 0.0315 0.2512 1177.5270 0.132451 -379.955648 -379.947929 -379.946985 -379.988494 27.834 -1560.805018 -1570.181258 -1579.071805 -1454.043147 5266 gdb_5267 c1cocc1CCO 6.72929 1.012430 0.934910 1.4303 66.34 -0.2212 0.0207 0.2419 1202.2561 0.131123 -383.760391 -383.752646 -383.751702 -383.793350 27.787 -1599.154603 -1608.515155 -1617.405703 -1492.823831 5267 gdb_5268 c1c(nco1)CCO 6.87436 1.040500 0.960820 1.2868 62.39 -0.2413 0.0018 0.2431 1160.9667 0.119963 -399.824249 -399.816763 -399.815819 -399.856941 26.475 -1490.621902 -1499.255798 -1507.553349 -1390.500958 5268 gdb_5269 CCCn1cccc1 6.24866 1.078210 0.997450 2.1575 78.10 -0.1991 0.0476 0.2467 1228.8836 0.166881 -327.967470 -327.959323 -327.958379 -328.000865 29.966 -1853.160834 -1864.935413 -1875.604948 -1727.251153 5269 gdb_5270 CCCn1ccnc1 6.58514 1.074110 0.995070 4.1204 73.50 -0.2194 0.0341 0.2535 1208.7157 0.155792 -344.027131 -344.019219 -344.018275 -344.060359 28.518 -1741.994477 -1753.027340 -1763.103880 -1622.357376 5270 gdb_5271 c1ccn(c1)CCO 6.43780 1.083280 1.002930 1.9919 70.52 -0.2021 0.0444 0.2465 1162.0691 0.143449 -363.886813 -363.878886 -363.877942 -363.919929 28.704 -1666.214608 -1676.349505 -1685.833049 -1553.244790 5271 gdb_5272 c1cn(cn1)CCO 6.77574 1.079670 1.002200 3.7699 66.02 -0.2225 0.0307 0.2532 1141.0000 0.132256 -379.946277 -379.938550 -379.937606 -379.979293 27.302 -1554.924631 -1564.295851 -1573.186398 -1448.269437 5272 gdb_5273 CC(=O)c1ccc[nH]1 4.83891 1.596450 1.209420 1.9588 71.89 -0.2235 -0.0359 0.1876 955.0463 0.120054 -362.733999 -362.726638 -362.725694 -362.766112 26.806 -1570.665067 -1579.378030 -1587.675581 -1470.436820 5273 gdb_5274 CC(=O)c1ccco1 4.85879 1.631990 1.230910 3.1333 67.58 -0.2407 -0.0498 0.1909 928.6493 0.107109 -382.595043 -382.587860 -382.586916 -382.626942 25.769 -1495.739865 -1503.675971 -1511.380527 -1402.114895 5274 gdb_5275 CC(=O)c1cnc[nH]1 4.98191 1.593750 1.216590 0.2815 66.43 -0.2452 -0.0482 0.1970 932.7586 0.108685 -378.790436 -378.783244 -378.782300 -378.822493 25.500 -1457.475621 -1465.405452 -1473.110008 -1363.589607 5275 gdb_5276 CC(=O)c1cnco1 5.01203 1.625830 1.236970 2.8695 62.38 -0.2610 -0.0631 0.1978 907.7086 0.095718 -398.652504 -398.645484 -398.644540 -398.684332 24.542 -1383.192988 -1390.342198 -1397.453758 -1295.900839 5276 gdb_5277 CC(=O)c1[nH]ccn1 4.91198 1.658380 1.249280 2.1726 67.32 -0.2400 -0.0497 0.1903 917.6051 0.108528 -378.791480 -378.784294 -378.783350 -378.823574 25.585 -1458.130741 -1466.064337 -1473.768892 -1364.267944 5277 gdb_5278 CC(=O)c1ncco1 4.98690 1.676540 1.264450 2.6247 62.83 -0.2605 -0.0660 0.1945 898.2780 0.095573 -398.650504 -398.643459 -398.642515 -398.682446 24.619 -1381.937970 -1389.071493 -1396.183052 -1294.717357 5278 gdb_5279 c1cc(oc1)C(=N)N 5.03334 1.645490 1.241240 3.0068 67.47 -0.2216 -0.0255 0.1961 914.2183 0.109256 -378.759692 -378.752728 -378.751784 -378.791345 26.308 -1438.183485 -1446.256388 -1453.960943 -1344.043957 5279 gdb_5280 c1c(ocn1)C(=N)N 5.16448 1.656190 1.255070 3.9111 63.33 -0.2341 -0.0326 0.2015 890.8772 0.097747 -394.817698 -394.810904 -394.809960 -394.848945 25.153 -1325.978600 -1333.269000 -1340.380559 -1237.961678 5280 gdb_5281 c1coc(n1)C(=N)N 5.10220 1.717210 1.287040 1.8432 63.48 -0.2382 -0.0343 0.2039 878.1404 0.097803 -394.818392 -394.811673 -394.810729 -394.849460 25.044 -1326.414091 -1333.751554 -1340.863114 -1238.284845 5281 gdb_5282 c1cc([nH]c1)C(=O)N 5.03355 1.589460 1.224510 4.4118 67.41 -0.2203 -0.0170 0.2033 924.9129 0.110032 -378.794101 -378.787223 -378.786279 -378.825238 26.182 -1459.775442 -1467.902311 -1475.606866 -1365.312119 5282 gdb_5283 c1cc(oc1)C(=O)N 5.11938 1.646020 1.245550 3.4754 62.77 -0.2366 -0.0286 0.2080 895.9511 0.096525 -398.665547 -398.658316 -398.657372 -398.697743 25.680 -1391.377588 -1398.394394 -1405.505953 -1304.316362 5283 gdb_5284 c1c([nH]cn1)C(=O)N 5.19858 1.584390 1.231420 5.3351 62.35 -0.2400 -0.0282 0.2118 903.2819 0.098597 -394.850650 -394.843931 -394.842986 -394.881789 24.899 -1346.656277 -1353.993740 -1361.104672 -1258.571583 5284 gdb_5285 c1c(ocn1)C(=O)N 5.28473 1.640090 1.251650 3.9271 58.02 -0.2596 -0.0424 0.2172 875.0307 0.085248 -414.723191 -414.716218 -414.715274 -414.754885 24.407 -1278.945546 -1285.235068 -1291.753632 -1197.946684 5285 gdb_5286 c1cnc([nH]1)C(=O)N 5.13657 1.684460 1.268480 1.2751 62.34 -0.2357 -0.0230 0.2127 881.1885 0.098439 -394.864247 -394.857368 -394.856424 -394.895459 25.224 -1355.188517 -1362.425578 -1369.537137 -1267.149631 5286 gdb_5287 c1coc(n1)C(=O)N 5.22852 1.700900 1.283400 2.9105 58.10 -0.2592 -0.0439 0.2153 862.7432 0.085378 -414.722584 -414.715771 -414.714827 -414.754008 24.290 -1278.564648 -1284.954572 -1291.473135 -1197.396359 5287 gdb_5288 CC(=O)c1cc[nH]c1 4.83351 1.543840 1.178670 5.1452 69.62 -0.2246 -0.0209 0.2037 971.3418 0.119905 -362.726609 -362.719213 -362.718269 -362.758588 27.150 -1566.027776 -1574.718775 -1583.016327 -1465.715442 5288 gdb_5289 CC(=O)c1c[nH]cn1 4.92277 1.604010 1.218820 4.6217 65.41 -0.2360 -0.0287 0.2072 932.5311 0.108476 -378.787294 -378.780120 -378.779176 -378.819149 25.771 -1455.503988 -1463.445114 -1471.149670 -1361.491217 5289 gdb_5290 CC(=O)c1ccoc1 4.91172 1.541140 1.181690 2.4981 64.69 -0.2435 -0.0404 0.2031 954.1791 0.107207 -382.591230 -382.584027 -382.583083 -382.623209 25.840 -1493.347173 -1501.270729 -1508.975285 -1399.772404 5290 gdb_5291 CC(=O)c1cocn1 5.00640 1.596790 1.219690 2.3470 60.55 -0.2522 -0.0488 0.2034 917.1143 0.095721 -398.652265 -398.645264 -398.644320 -398.684060 24.613 -1383.043014 -1390.204146 -1397.315706 -1295.730156 5291 gdb_5292 c1c(nco1)C(=N)N 5.14325 1.633150 1.240840 1.8054 61.61 -0.2286 -0.0173 0.2113 897.3018 0.097902 -394.820560 -394.813821 -394.812877 -394.851659 25.104 -1327.774531 -1335.099444 -1342.211003 -1239.664737 5292 gdb_5293 c1c[nH]cc1C(=O)N 5.07869 1.546790 1.194610 5.2453 65.36 -0.2210 -0.0004 0.2206 939.0039 0.109831 -378.794343 -378.787331 -378.786386 -378.825747 26.576 -1459.927299 -1467.970082 -1475.674010 -1365.631521 5293 gdb_5294 c1c(nc[nH]1)C(=O)N 5.16926 1.626430 1.237170 4.2402 61.13 -0.2369 -0.0012 0.2357 896.2905 0.098289 -394.860525 -394.853547 -394.852603 -394.891941 25.442 -1352.852928 -1360.027866 -1367.139426 -1264.942055 5294 gdb_5295 c1cocc1C(=O)N 5.16785 1.543230 1.198130 3.0276 60.58 -0.2399 -0.0209 0.2190 921.7988 0.097114 -398.659452 -398.652618 -398.651674 -398.690883 25.297 -1387.552921 -1394.818848 -1401.930407 -1300.011650 5295 gdb_5296 c1c(nco1)C(=O)N 5.25966 1.619430 1.238200 2.7114 56.61 -0.2529 -0.0254 0.2274 880.8911 0.085618 -414.725688 -414.718937 -414.717992 -414.756946 24.212 -1280.512436 -1286.941265 -1293.459201 -1199.239980 5296 gdb_5297 CC(=O)n1cccc1 4.82139 1.681200 1.256300 2.4727 69.44 -0.2232 -0.0310 0.1923 924.7204 0.119911 -362.730084 -362.722988 -362.722044 -362.761523 26.480 -1568.208369 -1577.087622 -1585.385173 -1467.557181 5297 gdb_5298 CC(=O)n1ccnc1 4.95035 1.683340 1.266100 1.9881 64.33 -0.2439 -0.0463 0.1976 901.8621 0.108485 -378.786426 -378.779468 -378.778524 -378.817872 25.229 -1454.959310 -1463.035978 -1470.740534 -1360.689888 5298 gdb_5299 c1ccn(c1)C(=O)N 5.06421 1.688320 1.275760 3.1167 65.31 -0.2205 -0.0104 0.2100 892.5699 0.109605 -378.794537 -378.787736 -378.786792 -378.825627 25.952 -1460.049036 -1468.224223 -1475.928778 -1365.556220 5299 gdb_5300 c1cn(cn1)C(=O)N 5.21758 1.687810 1.285220 3.0418 60.33 -0.2402 -0.0247 0.2155 870.2733 0.098142 -394.851246 -394.844563 -394.843618 -394.882385 24.752 -1347.030272 -1354.390325 -1361.501257 -1258.945579 5300 gdb_5301 CC(C)c1ccc[nH]1 4.25655 1.469250 1.209260 1.8453 77.98 -0.1937 0.0489 0.2426 1050.0784 0.166630 -327.973794 -327.965596 -327.964652 -328.006682 31.092 -1857.129201 -1868.871777 -1879.541312 -1730.901373 5301 gdb_5302 CC(C)c1ccco1 4.30456 1.400740 1.372920 0.4422 74.22 -0.2121 0.0243 0.2365 1006.7038 0.154104 -347.844925 -347.836957 -347.836013 -347.877504 29.701 -1788.533682 -1799.532032 -1809.608572 -1668.849518 5302 gdb_5303 CC(C)c1cnc[nH]1 4.35772 1.487540 1.209940 3.7673 73.43 -0.2144 0.0348 0.2491 1025.3952 0.155468 -344.033316 -344.025359 -344.024415 -344.065932 29.628 -1745.875620 -1756.880245 -1766.956785 -1625.854484 5303 gdb_5304 CC(C)c1cnco1 4.42948 1.395180 1.380460 2.1004 69.81 -0.2352 0.0077 0.2429 985.0918 0.142912 -363.905630 -363.897853 -363.896909 -363.938086 28.361 -1678.022444 -1688.251469 -1697.735012 -1564.638471 5304 gdb_5305 CC(C)c1[nH]ccn1 4.32967 1.393810 1.369360 3.3226 73.63 -0.2140 0.0375 0.2515 1006.5624 0.155191 -344.036044 -344.027950 -344.027006 -344.069566 29.827 -1747.587465 -1758.506121 -1768.582661 -1628.134851 5305 gdb_5306 CC(C)c1ncco1 4.37113 1.579490 1.270290 1.2727 69.67 -0.2359 0.0089 0.2447 981.9546 0.142711 -363.907633 -363.899821 -363.898877 -363.940497 28.479 -1679.279345 -1689.486406 -1698.969950 -1566.151395 5306 gdb_5307 CC(O)C1=CC=CN1 4.41354 1.539600 1.189050 0.7508 70.90 -0.2006 0.0380 0.2386 1001.3511 0.143467 -363.901528 -363.893756 -363.892812 -363.933737 29.544 -1675.448402 -1685.680564 -1695.164108 -1561.909434 5307 gdb_5308 CC(O)C1=CC=CO1 4.48905 1.415500 1.372940 1.4923 66.82 -0.2224 0.0129 0.2353 961.6343 0.130589 -383.768433 -383.760721 -383.759777 -383.800821 28.457 -1604.201031 -1613.582290 -1622.472838 -1497.511950 5308 gdb_5309 CC(O)C1=CN=CN1 4.52991 1.538110 1.198040 2.4292 66.28 -0.2218 0.0251 0.2468 977.7573 0.132226 -379.960349 -379.952773 -379.951829 -379.992484 28.139 -1563.754938 -1573.220911 -1582.111459 -1456.546908 5309 gdb_5310 CC(O)C1=CN=CO1 4.62674 1.408180 1.377620 1.8274 62.48 -0.2455 -0.0031 0.2424 941.1805 0.119345 -399.828219 -399.820703 -399.819759 -399.860484 27.124 -1493.113112 -1501.728183 -1510.025735 -1392.724223 5310 gdb_5311 CC(O)C1=NC=CN1 4.52071 1.582310 1.252290 4.1303 66.45 -0.2269 0.0244 0.2514 956.8037 0.131898 -379.963234 -379.955616 -379.954672 -379.995676 28.240 -1565.565302 -1575.004919 -1583.895467 -1458.549917 5311 gdb_5312 CC(O)C1=NC=CO1 4.56855 1.615740 1.275360 2.6073 62.53 -0.2476 -0.0032 0.2444 931.2273 0.119081 -399.832118 -399.824544 -399.823599 -399.864612 27.220 -1495.559770 -1504.138445 -1512.435369 -1395.314580 5312 gdb_5313 CN(C)c1ccc[nH]1 4.53951 1.534770 1.260420 1.7418 75.53 -0.1757 0.0543 0.2300 999.6836 0.154991 -344.005118 -343.997022 -343.996078 -344.037720 30.278 -1728.181121 -1739.098523 -1749.175062 -1608.151200 5313 gdb_5314 CN(C)c1ccco1 4.57762 1.638780 1.248160 1.2822 72.61 -0.1770 0.0382 0.2152 972.6128 0.142581 -363.878750 -363.870863 -363.869919 -363.911050 29.024 -1661.155002 -1671.315001 -1680.798544 -1547.673137 5314 gdb_5315 CN(C)c1cnco1 4.70144 1.638670 1.256170 3.0273 68.30 -0.1940 0.0207 0.2147 949.8519 0.131337 -379.939075 -379.931369 -379.930424 -379.971298 27.692 -1550.405312 -1559.789709 -1568.679629 -1443.252502 5315 gdb_5316 CN(C)c1ncco1 4.65096 1.707340 1.274230 1.8192 68.34 -0.1930 0.0327 0.2257 939.9648 0.131296 -379.947201 -379.939322 -379.938378 -379.979686 27.883 -1555.504450 -1564.780288 -1573.670835 -1448.516048 5316 gdb_5317 CC(C)c1cc[nH]c1 4.26348 1.441890 1.186780 1.7379 77.47 -0.1992 0.0515 0.2507 1061.0868 0.166638 -327.971751 -327.963568 -327.962624 -328.004584 31.163 -1855.847200 -1867.599188 -1878.268724 -1729.584859 5317 gdb_5318 CC(C)c1c[nH]cn1 4.33230 1.512800 1.214680 3.2610 73.47 -0.2165 0.0366 0.2532 1021.5740 0.155329 -344.034746 -344.026805 -344.025861 -344.067254 29.776 -1746.772958 -1757.787623 -1767.864163 -1626.684051 5318 gdb_5319 CC(C)c1ccoc1 4.31996 1.453440 1.183960 0.8601 73.02 -0.2185 0.0244 0.2429 1042.5946 0.154232 -347.839941 -347.832055 -347.831111 -347.872444 29.645 -1785.406177 -1796.455983 -1806.532523 -1665.674322 5319 gdb_5320 CC(C)c1cocn1 4.39183 1.511500 1.217000 1.1935 69.03 -0.2391 0.0074 0.2465 1004.4381 0.142876 -363.904058 -363.896356 -363.895412 -363.936357 28.396 -1677.036000 -1687.312088 -1696.795631 -1563.553508 5320 gdb_5321 CC(O)C1=CNC=C1 4.42107 1.496500 1.163210 2.5887 70.27 -0.2046 0.0443 0.2489 1014.9989 0.143287 -363.897813 -363.889967 -363.889022 -363.930156 29.816 -1673.117207 -1683.302933 -1692.785849 -1559.662324 5321 gdb_5322 CC(O)C1=CNC=N1 4.54867 1.444010 1.319460 4.7112 66.26 -0.2275 0.0242 0.2517 962.5211 0.132056 -379.961449 -379.953825 -379.952880 -379.993903 28.296 -1564.445198 -1573.881051 -1582.770971 -1457.437343 5322 gdb_5323 CC(O)C1=COC=C1 4.48979 1.490590 1.170330 1.5424 65.84 -0.2236 0.0178 0.2415 996.9563 0.130772 -383.764862 -383.757279 -383.756334 -383.797051 28.355 -1601.960196 -1611.422404 -1620.312324 -1495.146242 5323 gdb_5324 CC(O)C1=COC=N1 4.62022 1.414690 1.339440 1.9596 61.94 -0.2500 -0.0039 0.2460 946.9814 0.119516 -399.829091 -399.821672 -399.820728 -399.861284 27.019 -1493.660300 -1502.336240 -1510.633791 -1393.226230 5324 gdb_5325 CN(C)c1cc[nH]c1 4.53829 1.555460 1.197550 1.4141 75.43 -0.1681 0.0554 0.2235 1012.9599 0.154907 -344.002867 -343.994683 -343.993738 -344.035572 30.586 -1726.768599 -1737.630779 -1747.706691 -1606.803310 5325 gdb_5326 CN(C)c1c[nH]cn1 4.62292 1.621210 1.233160 2.8167 71.87 -0.1742 0.0403 0.2145 975.0639 0.143699 -360.069657 -360.061719 -360.060775 -360.101874 29.194 -1620.075753 -1630.203121 -1639.686665 -1506.181615 5326 gdb_5327 CN(C)c1ccoc1 4.60642 1.554720 1.200240 1.4980 71.08 -0.1863 0.0295 0.2158 995.4528 0.142671 -363.871619 -363.863789 -363.862844 -363.903952 28.930 -1656.680236 -1666.876002 -1676.358918 -1543.219079 5327 gdb_5328 CN(C)c1cocn1 4.69299 1.616270 1.234820 1.4041 67.48 -0.1927 0.0126 0.2053 958.8418 0.131321 -379.939265 -379.931572 -379.930627 -379.971373 27.753 -1550.524538 -1559.917093 -1568.807013 -1443.299565 5328 gdb_5329 CC(C)n1cccc1 4.29101 1.400500 1.372380 2.1702 77.42 -0.1983 0.0512 0.2495 1016.9163 0.166335 -327.969332 -327.961211 -327.960267 -328.002253 30.662 -1854.329256 -1866.120150 -1876.789685 -1728.122135 5329 gdb_5330 CC(C)n1ccnc1 4.38451 1.406000 1.387870 4.1238 72.69 -0.2176 0.0368 0.2544 992.4120 0.155169 -344.028616 -344.020655 -344.019711 -344.062091 29.246 -1742.926328 -1753.928443 -1764.004983 -1623.444222 5330 gdb_5331 Cc1cc2n(c1)CC2 6.24685 1.535740 1.262060 1.8590 77.62 -0.1915 0.0589 0.2505 974.4328 0.143688 -326.734522 -326.727073 -326.726129 -326.767593 27.227 -1707.326487 -1717.761962 -1727.245505 -1594.584455 5331 gdb_5332 Cc1cn2c(n1)CC2 6.39103 1.593220 1.307130 3.3798 72.94 -0.2068 0.0468 0.2536 935.3847 0.132359 -342.795786 -342.788605 -342.787660 -342.827983 26.027 -1597.166027 -1606.880494 -1615.770414 -1490.252926 5332 gdb_5333 c1c(cn2c1CC2)N 6.25090 1.572410 1.287980 1.8907 74.03 -0.1711 0.0490 0.2200 930.7310 0.133141 -342.777931 -342.770931 -342.769987 -342.808912 26.964 -1585.961854 -1595.789900 -1604.680448 -1478.285702 5333 gdb_5334 c1c(nc2n1CC2)N 6.39258 1.637790 1.337480 2.8831 69.46 -0.1799 0.0361 0.2160 890.9275 0.121846 -358.843125 -358.836377 -358.835433 -358.873894 25.724 -1478.267504 -1487.364502 -1495.662054 -1376.835695 5334 gdb_5335 c1c(cn2c1CC2)O 6.32551 1.573990 1.287730 2.0333 69.31 -0.1819 0.0466 0.2284 908.1939 0.120514 -362.655964 -362.649093 -362.648149 -362.686964 26.052 -1521.697402 -1530.717844 -1539.015396 -1420.770737 5335 gdb_5336 c1c(nc2n1CC2)O 6.48913 1.640710 1.338400 3.0015 64.77 -0.1938 0.0327 0.2266 868.4927 0.109580 -378.723993 -378.717537 -378.716593 -378.754647 24.437 -1415.782041 -1424.173719 -1431.878274 -1321.015632 5336 gdb_5337 C#Cc1ccccc1 5.70532 1.533750 1.208800 0.6398 81.20 -0.2321 -0.0290 0.2030 942.2448 0.109052 -308.307402 -308.300904 -308.299960 -308.337862 25.463 -1588.594254 -1596.961459 -1604.666015 -1494.578346 5337 gdb_5338 C#Cc1ccncc1 6.05867 1.529140 1.220980 1.9174 76.14 -0.2582 -0.0515 0.2067 916.7660 0.097511 -324.353627 -324.347280 -324.346336 -324.384035 24.274 -1468.996686 -1476.569465 -1483.681025 -1381.325522 5338 gdb_5339 C#Cc1cccnc1 5.87752 1.557920 1.231500 1.9198 76.70 -0.2448 -0.0432 0.2017 912.7194 0.097476 -324.354100 -324.347739 -324.346795 -324.384510 24.343 -1469.293498 -1476.857492 -1483.969051 -1381.623588 5339 gdb_5340 C#Cc1cnccn1 6.05524 1.609110 1.271280 0.0375 73.11 -0.2552 -0.0642 0.1910 877.5911 0.085425 -340.395789 -340.389547 -340.388602 -340.426168 23.373 -1346.849550 -1353.599036 -1360.116972 -1265.537561 5340 gdb_5341 C#Cc1cncnc1 6.08871 1.577900 1.253140 1.9572 71.83 -0.2558 -0.0556 0.2002 884.5438 0.085725 -340.403477 -340.397205 -340.396261 -340.433880 23.381 -1351.673839 -1358.404500 -1364.923064 -1270.376910 5341 gdb_5342 C#Cc1ccccn1 5.88567 1.585500 1.249030 2.2261 76.94 -0.2443 -0.0432 0.2011 905.8986 0.097350 -324.352265 -324.345922 -324.344978 -324.382658 24.334 -1468.142019 -1475.717308 -1482.828867 -1380.461442 5342 gdb_5343 C#Cc1ncccn1 6.08962 1.639160 1.291520 1.9999 72.22 -0.2550 -0.0544 0.2006 870.0486 0.085474 -340.399791 -340.393554 -340.392610 -340.430154 23.359 -1349.360841 -1356.113465 -1362.632028 -1268.038812 5343 gdb_5344 C#Cc1cnccn1 6.05518 1.609130 1.271290 0.0381 73.11 -0.2552 -0.0642 0.1910 877.5856 0.085425 -340.395788 -340.389546 -340.388602 -340.426167 23.373 -1346.848922 -1353.598409 -1360.116972 -1265.536933 5344 gdb_5345 C#Cc1ccncn1 6.24810 1.583380 1.263250 2.3272 71.58 -0.2597 -0.0652 0.1945 880.1414 0.085689 -340.401650 -340.395413 -340.394468 -340.432031 23.273 -1350.527380 -1357.280004 -1363.797940 -1269.216646 5345 gdb_5346 C#Cc1ncncn1 6.46088 1.639230 1.307500 0.6692 66.65 -0.2764 -0.0779 0.1986 844.2441 0.073895 -356.452020 -356.445871 -356.444927 -356.482395 22.307 -1233.530837 -1239.449502 -1245.375069 -1158.593712 5346 gdb_5347 c1ccc(cc1)C#N 5.67925 1.549140 1.217140 4.5511 74.09 -0.2674 -0.0519 0.2156 914.1929 0.099000 -324.413217 -324.407127 -324.406183 -324.443468 23.188 -1506.389948 -1514.123996 -1521.235556 -1418.620264 5347 gdb_5348 c1cnccc1C#N 6.02860 1.543640 1.228960 2.0541 69.26 -0.2788 -0.0756 0.2032 889.3700 0.087260 -340.456824 -340.450851 -340.449907 -340.487041 22.146 -1385.149561 -1392.067848 -1398.586412 -1303.735916 5348 gdb_5349 c1cc(cnc1)C#N 5.85236 1.572700 1.239590 3.8666 69.67 -0.2792 -0.0668 0.2123 885.3539 0.087293 -340.458164 -340.452186 -340.451241 -340.488381 22.163 -1385.990423 -1392.905573 -1399.423509 -1304.576778 5349 gdb_5350 c1cnc(cn1)C#N 6.03706 1.622840 1.279020 4.0331 65.94 -0.2787 -0.0885 0.1901 851.4152 0.075094 -356.497715 -356.491833 -356.490889 -356.527901 21.312 -1262.204861 -1268.291070 -1274.216638 -1187.149137 5350 gdb_5351 c1c(cncn1)C#N 6.06237 1.592320 1.261090 1.9964 64.92 -0.2791 -0.0806 0.1986 857.7698 0.075450 -356.505631 -356.499726 -356.498782 -356.535847 21.266 -1267.172222 -1273.243999 -1279.169566 -1192.135323 5351 gdb_5352 c1ccnc(c1)C#N 5.86576 1.600070 1.257140 5.6205 69.76 -0.2808 -0.0669 0.2139 878.9770 0.087129 -340.456348 -340.450383 -340.449439 -340.486542 22.197 -1384.850867 -1391.774174 -1398.292737 -1303.422789 5352 gdb_5353 c1cnc(nc1)C#N 6.07584 1.653130 1.299550 6.1189 65.05 -0.2812 -0.0795 0.2016 844.1499 0.075174 -356.501918 -356.496052 -356.495108 -356.532068 21.294 -1264.842281 -1270.938531 -1276.864098 -1189.763967 5353 gdb_5354 c1cnc(cn1)C#N 6.03722 1.622880 1.279050 4.0324 65.94 -0.2786 -0.0885 0.1901 851.3965 0.075095 -356.497714 -356.491832 -356.490887 -356.527900 21.313 -1262.204233 -1268.290443 -1274.215383 -1187.148509 5354 gdb_5355 c1cncnc1C#N 6.22539 1.596930 1.270910 3.4130 64.61 -0.2822 -0.0904 0.1918 853.9420 0.075293 -356.502851 -356.496966 -356.496022 -356.533042 21.261 -1265.427747 -1271.512074 -1277.437642 -1190.375160 5355 gdb_5356 c1ncnc(n1)C#N 6.44601 1.651910 1.314930 3.5279 59.70 -0.3040 -0.1045 0.1995 819.1745 0.063413 -372.550957 -372.545154 -372.544210 -372.581123 20.368 -1147.010523 -1152.257126 -1157.589698 -1078.319623 5356 gdb_5357 c1ccc(cc1)C=O 5.25600 1.565960 1.206500 3.2146 73.64 -0.2541 -0.0620 0.1921 932.1798 0.109620 -345.487298 -345.480999 -345.480055 -345.517825 23.879 -1564.804761 -1573.296212 -1581.000768 -1470.574872 5357 gdb_5358 c1cnccc1C=O 5.54545 1.560440 1.217770 1.6094 68.36 -0.2654 -0.0831 0.1823 907.3817 0.097846 -361.531106 -361.524893 -361.523949 -361.561669 22.879 -1443.690504 -1451.346741 -1458.458300 -1355.860579 5358 gdb_5359 c1cc(cnc1)C=O 5.36914 1.597010 1.230890 3.7729 68.88 -0.2560 -0.0741 0.1819 902.3443 0.097876 -361.532018 -361.525797 -361.524853 -361.562566 22.907 -1444.262792 -1451.914009 -1459.025568 -1356.423454 5359 gdb_5360 c1cnc(cn1)C=O 5.65032 1.620690 1.259440 2.7979 65.01 -0.2559 -0.0904 0.1655 873.3946 0.085654 -377.569821 -377.563655 -377.562710 -377.600466 22.098 -1319.380343 -1326.176893 -1332.694829 -1237.979248 5360 gdb_5361 c1c(cncn1)C=O 5.58090 1.611370 1.250350 1.6010 63.77 -0.2690 -0.0872 0.1818 874.8874 0.086076 -377.580268 -377.574108 -377.573164 -377.610836 22.017 -1325.935930 -1332.736245 -1339.254808 -1244.486516 5361 gdb_5362 c1ccnc(c1)C=O 5.38640 1.620500 1.245730 3.5652 68.89 -0.2556 -0.0727 0.1829 895.9881 0.097906 -361.534362 -361.528189 -361.527244 -361.564830 22.894 -1445.733673 -1453.415010 -1460.525942 -1357.844135 5362 gdb_5363 c1cnc(nc1)C=O 5.60997 1.659110 1.280430 4.6347 63.96 -0.2600 -0.0828 0.1772 865.3630 0.085784 -377.577014 -377.570853 -377.569909 -377.607664 22.088 -1323.894015 -1330.693703 -1337.212266 -1242.496058 5363 gdb_5364 c1cnc(cn1)C=O 5.65047 1.620690 1.259450 2.7982 65.01 -0.2559 -0.0904 0.1655 873.3862 0.085655 -377.569820 -377.563653 -377.562709 -377.600464 22.098 -1319.379716 -1326.175638 -1332.694202 -1237.977993 5364 gdb_5365 c1cncnc1C=O 5.68896 1.616530 1.258830 1.0809 63.31 -0.2650 -0.0941 0.1709 870.9974 0.086073 -377.581341 -377.575230 -377.574285 -377.611854 21.978 -1326.609247 -1333.440310 -1339.958246 -1245.125321 5365 gdb_5366 c1ncnc(n1)C=O 5.91492 1.658640 1.295390 2.3623 58.27 -0.2742 -0.1052 0.1690 840.1700 0.074031 -393.627037 -393.620922 -393.619978 -393.657763 21.180 -1206.679727 -1212.619099 -1218.544667 -1131.706834 5366 gdb_5367 CN=C1C=CNC=N1 5.21971 1.601410 1.234750 5.4188 75.53 -0.1994 -0.0160 0.1835 948.2274 0.120988 -358.874614 -358.867325 -358.866380 -358.906536 26.534 -1498.027135 -1506.784651 -1515.081575 -1397.318843 5367 gdb_5368 CN=c1ccocc1 5.21261 1.542520 1.199230 2.3222 74.22 -0.2135 -0.0243 0.1891 965.8414 0.120221 -362.682031 -362.674995 -362.674051 -362.713455 26.055 -1538.054679 -1546.971582 -1555.269134 -1437.394078 5368 gdb_5369 CN=c1ccocn1 5.36553 1.597020 1.240090 2.4750 70.47 -0.2281 -0.0277 0.2004 929.6873 0.108490 -378.743227 -378.736290 -378.735346 -378.774697 25.103 -1427.851549 -1435.941395 -1443.645950 -1333.597187 5369 gdb_5370 CN=C1N=CNC=N1 5.32811 1.658890 1.274940 6.1921 70.70 -0.2195 -0.0347 0.1848 911.9296 0.109027 -374.926722 -374.919523 -374.918579 -374.959006 25.523 -1382.121203 -1390.046014 -1397.750570 -1288.017443 5370 gdb_5371 CN=c1ncocn1 5.48666 1.653250 1.280430 3.3437 65.77 -0.2488 -0.0442 0.2045 893.8139 0.096568 -394.797835 -394.790996 -394.790052 -394.829466 24.161 -1313.514389 -1320.776551 -1327.888110 -1225.738430 5371 gdb_5372 CN=c1ccnc[nH]1 5.24426 1.612540 1.242980 2.4987 73.65 -0.2109 -0.0358 0.1750 938.5412 0.121400 -358.879945 -358.872970 -358.872026 -358.911123 25.922 -1501.372386 -1510.326939 -1518.624491 -1400.197227 5372 gdb_5373 CN=C1NC=NC=N1 5.49586 1.631440 1.267840 2.3294 69.31 -0.2247 -0.0567 0.1679 913.7717 0.109981 -374.938744 -374.931784 -374.930840 -374.970319 24.824 -1389.665116 -1397.739902 -1405.444457 -1295.116453 5373 gdb_5374 CN=C1OC=CC=C1 5.04134 1.663280 1.260430 2.7414 74.89 -0.2065 -0.0432 0.1633 935.0832 0.119738 -362.691122 -362.683953 -362.683009 -362.722807 26.286 -1543.759364 -1552.592808 -1560.890359 -1443.262542 5374 gdb_5375 CN=C1OC=CC=N1 5.12787 1.727350 1.302550 4.2826 70.32 -0.2270 -0.0642 0.1628 898.1593 0.107638 -378.739088 -378.731973 -378.731029 -378.771029 25.436 -1425.254289 -1433.232439 -1440.936994 -1331.295484 5375 gdb_5376 CN=C1OC=CN=C1 5.21604 1.673140 1.276830 2.3612 70.52 -0.2257 -0.0650 0.1607 909.6631 0.107868 -378.734197 -378.727107 -378.726163 -378.766048 25.306 -1422.185143 -1430.178980 -1437.883535 -1328.169862 5376 gdb_5377 CN=c1ccnco1 5.27957 1.660680 1.273300 0.8092 69.63 -0.2304 -0.0542 0.1762 910.3923 0.108150 -378.749129 -378.742016 -378.741072 -378.781174 25.215 -1431.555107 -1439.534511 -1447.239067 -1337.661563 5377 gdb_5378 CN=C1OC=NC=N1 5.37801 1.724640 1.316560 2.7971 64.78 -0.2531 -0.0753 0.1778 873.7428 0.096121 -394.800153 -394.793066 -394.792122 -394.832727 24.374 -1314.968955 -1322.075494 -1329.187054 -1227.784737 5378 gdb_5379 CCc1ccccc1 4.55219 1.458470 1.210690 0.2938 81.44 -0.2365 0.0044 0.2410 1039.8799 0.156336 -310.746321 -310.738992 -310.738048 -310.778386 27.987 -1863.334637 -1874.734593 -1884.811133 -1743.583957 5379 gdb_5380 CCc1ccncc1 4.77239 1.456170 1.224080 2.6002 76.77 -0.2485 -0.0180 0.2304 1013.2520 0.144882 -326.794822 -326.787630 -326.786686 -326.826837 26.836 -1745.165280 -1755.762024 -1765.245568 -1631.760598 5380 gdb_5381 CCc1cccnc1 4.67634 1.478870 1.231250 2.3221 77.02 -0.2475 -0.0196 0.2279 1010.3308 0.144755 -326.794175 -326.786948 -326.786004 -326.826411 26.900 -1744.759282 -1755.334063 -1764.817607 -1631.493280 5381 gdb_5382 CCc1cnccn1 4.85184 1.537670 1.267240 0.6077 73.36 -0.2433 -0.0467 0.1966 971.3664 0.132840 -342.841304 -342.834210 -342.833266 -342.873311 26.001 -1625.728982 -1635.498042 -1644.388590 -1518.696654 5382 gdb_5383 CCc1cncnc1 4.80529 1.497920 1.253760 2.7312 72.23 -0.2474 -0.0374 0.2099 981.1941 0.133126 -342.844588 -342.837477 -342.836533 -342.876565 25.927 -1627.789721 -1637.548114 -1646.438661 -1520.738569 5383 gdb_5384 CCc1ccccn1 4.71238 1.522270 1.249000 1.6998 77.36 -0.2474 -0.0198 0.2276 998.7002 0.144706 -326.796896 -326.789698 -326.788754 -326.828956 26.952 -1746.466734 -1757.059713 -1766.543257 -1633.090290 5384 gdb_5385 CCc1ncccn1 4.77631 1.575000 1.308000 1.5542 72.71 -0.2443 -0.0357 0.2086 956.9461 0.132965 -342.848779 -342.841672 -342.840727 -342.880899 25.991 -1630.419612 -1640.180514 -1649.070434 -1523.458193 5385 gdb_5386 CCc1cnccn1 4.85184 1.537670 1.267240 0.6077 73.36 -0.2433 -0.0467 0.1966 971.3665 0.132840 -342.841304 -342.834210 -342.833266 -342.873311 26.001 -1625.728982 -1635.498042 -1644.388590 -1518.696654 5386 gdb_5387 CCc1ccncn1 4.93687 1.523410 1.263440 2.3519 72.39 -0.2480 -0.0360 0.2119 971.9973 0.133086 -342.848368 -342.841265 -342.840321 -342.880421 25.938 -1630.161705 -1639.925118 -1648.815666 -1523.158243 5387 gdb_5388 CCc1ncncn1 5.00277 1.577110 1.325490 0.8764 67.56 -0.2661 -0.0474 0.2187 930.0967 0.121407 -358.902931 -358.895903 -358.894959 -358.935059 24.994 -1515.796308 -1524.717603 -1533.015155 -1415.217283 5388 gdb_5389 CNc1ccccc1 4.99350 1.517680 1.175860 1.7721 80.24 -0.1905 0.0108 0.2013 1013.9904 0.144989 -326.790318 -326.783071 -326.782127 -326.821626 27.973 -1742.338979 -1752.901211 -1762.384754 -1628.490649 5389 gdb_5390 CNc1cccnc1 5.08715 1.550940 1.200560 3.4201 76.15 -0.2027 -0.0115 0.1912 982.0214 0.133448 -342.837460 -342.830341 -342.829397 -342.868732 26.868 -1623.316837 -1633.070210 -1641.960757 -1515.823291 5390 gdb_5391 CNc1cnccn1 5.22569 1.603640 1.237900 2.4235 72.88 -0.2120 -0.0327 0.1793 945.5625 0.121441 -358.892629 -358.885473 -358.884529 -358.924301 26.017 -1509.331710 -1518.172684 -1526.470236 -1408.466541 5391 gdb_5392 CNc1cncnc1 5.28817 1.563400 1.218770 4.1711 71.61 -0.2162 -0.0299 0.1862 954.1461 0.121670 -358.888042 -358.880992 -358.880047 -358.919348 25.924 -1506.453326 -1515.360816 -1523.657740 -1405.358489 5392 gdb_5393 CNc1ccccn1 5.13187 1.572010 1.214710 1.8443 76.52 -0.2002 -0.0078 0.1924 975.6387 0.133370 -342.848438 -342.841228 -342.840284 -342.879981 26.922 -1630.205631 -1639.901900 -1648.792448 -1522.882139 5393 gdb_5394 CNc1ncccn1 5.28146 1.649810 1.267360 0.3690 72.06 -0.2139 -0.0240 0.1899 930.7274 0.121644 -358.907342 -358.900046 -358.899102 -358.939631 25.960 -1518.564250 -1527.317373 -1535.614924 -1418.086254 5394 gdb_5395 CNc1cnccn1 5.22569 1.603650 1.237900 2.4235 72.88 -0.2120 -0.0327 0.1793 945.5625 0.121441 -358.892629 -358.885473 -358.884529 -358.924301 26.017 -1509.331710 -1518.172684 -1526.470236 -1408.466541 5395 gdb_5396 CNc1ccncn1 5.41277 1.569700 1.226220 4.0116 71.30 -0.2246 -0.0160 0.2086 949.8811 0.121825 -358.904275 -358.897054 -358.896110 -358.936279 25.891 -1516.639680 -1525.439866 -1533.737418 -1415.982844 5396 gdb_5397 CNc1ncncn1 5.54144 1.653730 1.283840 2.8746 66.54 -0.2421 -0.0330 0.2091 903.5976 0.110397 -374.965826 -374.958664 -374.957720 -374.998449 24.745 -1406.659315 -1414.607344 -1422.311899 -1312.768281 5397 gdb_5398 COc1ccccc1 5.06018 1.568090 1.206300 1.2422 75.11 -0.2155 0.0034 0.2190 976.7483 0.132764 -346.664711 -346.657855 -346.656911 -346.695744 26.352 -1675.790395 -1685.709430 -1694.599977 -1568.507064 5398 gdb_5399 COc1ccncc1 5.32125 1.566610 1.219700 3.1499 70.40 -0.2447 -0.0071 0.2376 950.1121 0.121382 -362.715048 -362.708343 -362.707399 -362.745988 25.165 -1558.773144 -1567.897752 -1576.195304 -1457.808829 5399 gdb_5400 COc1cccnc1 5.15472 1.602530 1.232070 1.7944 70.92 -0.2302 -0.0197 0.2105 945.1819 0.121224 -362.711153 -362.704431 -362.703487 -362.742141 25.240 -1556.328997 -1565.442937 -1573.740489 -1455.394801 5400 gdb_5401 COc1cnccn1 5.39096 1.665770 1.282820 1.6581 67.31 -0.2413 -0.0421 0.1992 902.5318 0.109364 -378.768081 -378.761409 -378.760465 -378.799085 24.305 -1443.447658 -1451.703793 -1459.408349 -1348.900877 5401 gdb_5402 COc1cncnc1 5.35277 1.617240 1.251910 3.2164 66.33 -0.2463 -0.0389 0.2074 917.3140 0.109487 -378.760347 -378.753715 -378.752771 -378.791322 24.281 -1438.594503 -1446.875739 -1454.580295 -1344.029524 5402 gdb_5403 COc1ccccn1 5.20355 1.652830 1.264340 0.6063 71.12 -0.2280 -0.0165 0.2114 929.0690 0.121284 -362.724946 -362.718174 -362.717230 -362.755961 25.247 -1564.984228 -1574.066793 -1582.364345 -1464.066976 5403 gdb_5404 COc1ncccn1 5.34171 1.718680 1.311020 1.9838 66.49 -0.2495 -0.0371 0.2124 890.4108 0.109660 -378.777438 -378.770812 -378.769867 -378.808371 24.159 -1449.319259 -1457.604261 -1465.308189 -1354.727925 5404 gdb_5405 COc1cnccn1 5.39096 1.665770 1.282820 1.6581 67.31 -0.2413 -0.0421 0.1992 902.5318 0.109364 -378.768081 -378.761409 -378.760465 -378.799085 24.305 -1443.447658 -1451.703793 -1459.408349 -1348.900877 5405 gdb_5406 COc1ccncn1 5.45812 1.655140 1.280240 1.9388 66.16 -0.2554 -0.0266 0.2288 902.3564 0.109762 -378.778181 -378.771516 -378.770572 -378.809179 24.179 -1449.785498 -1458.046027 -1465.750582 -1355.234952 5406 gdb_5407 COc1ncncn1 5.60867 1.721360 1.328140 1.8691 61.30 -0.2707 -0.0478 0.2228 864.1170 0.098223 -394.833638 -394.827108 -394.826164 -394.864566 23.094 -1335.981094 -1343.437156 -1350.548715 -1247.763996 5407 gdb_5408 c1ccc(cc1)CO 4.93015 1.491070 1.161230 1.5825 74.11 -0.2346 0.0039 0.2384 997.6939 0.132660 -346.665202 -346.658040 -346.657095 -346.697234 26.809 -1676.098502 -1685.825519 -1694.715439 -1569.442052 5408 gdb_5409 c1cnccc1CO 5.19886 1.493540 1.168680 3.7134 69.42 -0.2471 -0.0169 0.2301 971.4487 0.121025 -362.713773 -362.706668 -362.705724 -362.746342 25.738 -1557.973070 -1566.846675 -1575.144226 -1458.030967 5409 gdb_5410 c1cc(cnc1)CO 5.09211 1.508090 1.182440 2.6651 69.68 -0.2477 -0.0173 0.2303 967.2572 0.121165 -362.712898 -362.705871 -362.704926 -362.744894 25.685 -1557.424000 -1566.346550 -1574.643474 -1457.122334 5410 gdb_5411 c1cnc(cn1)CO 5.14630 1.585070 1.221040 1.8841 65.90 -0.2425 -0.0454 0.1971 927.8068 0.109097 -378.759993 -378.753047 -378.752103 -378.791808 24.897 -1438.372365 -1446.456563 -1454.161119 -1344.334494 5411 gdb_5412 c1c(cncn1)CO 5.20543 1.539560 1.206980 3.7612 64.97 -0.2465 -0.0364 0.2101 936.2157 0.109437 -378.762541 -378.755592 -378.754648 -378.794613 24.741 -1439.971258 -1448.053574 -1455.758129 -1346.094656 5412 gdb_5413 c1ccnc(c1)CO 5.06177 1.550770 1.195920 0.7740 69.81 -0.2472 -0.0184 0.2287 958.7300 0.121024 -362.716688 -362.709650 -362.708705 -362.748467 25.826 -1559.802259 -1568.717907 -1577.014831 -1459.364423 5413 gdb_5414 c1cnc(nc1)CO 5.18958 1.633320 1.251930 3.8485 65.51 -0.2551 -0.0505 0.2046 909.4625 0.109483 -378.772082 -378.765391 -378.764447 -378.803380 24.492 -1445.958321 -1454.202534 -1461.907090 -1351.596028 5414 gdb_5415 c1cnc(cn1)CO 5.14630 1.585070 1.221040 1.8841 65.90 -0.2425 -0.0454 0.1971 927.8068 0.109097 -378.759993 -378.753047 -378.752103 -378.791808 24.897 -1438.372365 -1446.456563 -1454.161119 -1344.334494 5415 gdb_5416 c1cncnc1CO 5.32252 1.550850 1.209980 2.7840 64.93 -0.2488 -0.0350 0.2137 931.8143 0.109337 -378.768030 -378.761106 -378.760162 -378.799660 24.826 -1443.415655 -1451.513658 -1459.218214 -1349.261694 5416 gdb_5417 c1ncnc(n1)CO 5.53177 1.594860 1.247520 1.9165 60.55 -0.2658 -0.0491 0.2167 898.5104 0.097330 -394.817185 -394.810310 -394.809366 -394.848992 23.938 -1325.656688 -1332.896259 -1340.007819 -1237.991171 5417 gdb_5418 N=C1NC=CN1C=O 3.68325 2.034720 1.310670 5.1969 63.56 -0.2009 -0.0224 0.1785 853.0018 0.096856 -394.827770 -394.820749 -394.819805 -394.859102 25.600 -1332.298871 -1339.446826 -1346.558385 -1244.335287 5418 gdb_5419 N=C1OC=CN1C=O 3.82655 2.012440 1.318840 3.0952 59.45 -0.2263 -0.0342 0.1921 835.5209 0.084808 -414.700755 -414.694285 -414.693341 -414.731575 23.693 -1264.866754 -1271.471913 -1277.990477 -1183.319449 5419 gdb_5420 c1cn(c(=O)[nH]1)C=O 3.73991 2.030450 1.315980 4.3402 58.13 -0.2242 -0.0327 0.1915 834.7848 0.085383 -414.737877 -414.731312 -414.730368 -414.768720 23.974 -1288.161143 -1294.706689 -1301.225253 -1206.628271 5420 gdb_5421 c1coc(=O)n1C=O 4.10352 2.064930 1.373680 5.9388 54.08 -0.2471 -0.0415 0.2056 796.6854 0.072411 -434.597566 -434.591189 -434.590245 -434.628400 22.716 -1212.385666 -1218.160631 -1224.086199 -1137.584711 5421 gdb_5422 Cc1c(cc[nH]1)C=O 3.32598 1.867290 1.204870 5.6823 71.77 -0.2201 -0.0238 0.1963 950.8882 0.119495 -362.723781 -362.716119 -362.715175 -362.757118 27.309 -1564.253180 -1572.777262 -1581.074814 -1464.793004 5422 gdb_5423 Cc1c(cco1)C=O 3.44762 1.853770 1.214660 3.2307 67.18 -0.2373 -0.0422 0.1951 931.2648 0.106934 -382.590938 -382.583649 -382.582704 -382.622781 26.026 -1493.163941 -1501.033531 -1508.737459 -1399.503830 5423 gdb_5424 Cc1c(nc[nH]1)C=O 3.39351 1.904080 1.229060 7.2298 67.61 -0.2369 -0.0325 0.2044 923.7848 0.108044 -378.777942 -378.770583 -378.769638 -378.810015 26.028 -1449.635524 -1457.460561 -1465.164489 -1355.759550 5424 gdb_5425 Cc1c(nco1)C=O 3.52045 1.887140 1.238030 4.9414 63.11 -0.2530 -0.0509 0.2021 905.2027 0.095439 -398.647007 -398.639914 -398.638970 -398.678685 24.819 -1379.743571 -1386.846973 -1393.958533 -1292.357296 5425 gdb_5426 c1c[nH]c(c1C=O)N 3.44362 1.873350 1.216260 5.9250 68.78 -0.2008 -0.0169 0.1839 920.9895 0.108703 -378.770454 -378.763148 -378.762204 -378.801846 27.196 -1444.936736 -1452.795032 -1460.499587 -1350.633429 5426 gdb_5427 c1coc(c1C=O)N 3.60163 1.855230 1.225620 4.3936 64.76 -0.2097 -0.0269 0.1828 901.6032 0.096061 -398.641719 -398.634682 -398.633738 -398.672913 26.036 -1376.425304 -1383.563846 -1390.675406 -1288.735314 5427 gdb_5428 c1[nH]c(c(n1)C=O)N 3.51619 1.910280 1.240560 7.6407 64.96 -0.2176 -0.0244 0.1932 893.9549 0.097148 -394.824507 -394.817438 -394.816494 -394.855749 25.888 -1330.251309 -1337.369144 -1344.480703 -1242.231249 5428 gdb_5429 c1nc(c(o1)N)C=O 3.67744 1.888950 1.249030 6.1718 61.03 -0.2277 -0.0342 0.1935 875.5928 0.084435 -414.697346 -414.690484 -414.689540 -414.728446 24.874 -1262.727576 -1269.086752 -1275.605315 -1181.355974 5429 gdb_5430 c1c[nH]c(c1C=O)O 3.51043 1.870530 1.220300 4.6838 64.19 -0.2118 -0.0223 0.1895 901.3306 0.096248 -398.648957 -398.641958 -398.641014 -398.680093 26.005 -1380.967214 -1388.129602 -1395.241161 -1293.240828 5430 gdb_5431 Cc1c(cc[nH]1)C#C 3.49872 1.897010 1.239580 2.8531 77.55 -0.1974 0.0193 0.2167 938.8610 0.118980 -325.543923 -325.536181 -325.535237 -325.575797 29.030 -1588.066519 -1596.541028 -1604.838580 -1487.944321 5431 gdb_5432 Cc1c(cc[nH]1)C#N 3.49111 1.924070 1.250110 6.2934 71.16 -0.2251 -0.0020 0.2231 911.5292 0.109129 -341.652648 -341.645372 -341.644428 -341.684327 26.517 -1507.688264 -1515.566012 -1523.270567 -1413.821075 5432 gdb_5433 Cc1c(cco1)C#C 3.58231 1.893710 1.248460 0.3606 72.99 -0.2141 -0.0024 0.2117 920.4071 0.106380 -345.412127 -345.404675 -345.403731 -345.443784 27.605 -1517.634282 -1525.402215 -1533.106771 -1424.113478 5433 gdb_5434 Cc1c(cco1)C#N 3.57511 1.920620 1.259210 3.9776 66.90 -0.2429 -0.0250 0.2178 893.1616 0.096352 -361.518557 -361.511523 -361.510579 -361.550035 25.258 -1435.815893 -1442.956946 -1450.068505 -1348.560139 5434 gdb_5435 Cc1c(nc[nH]1)C#C 3.51044 1.957680 1.266740 4.3564 73.24 -0.2098 0.0088 0.2186 909.8694 0.107623 -341.601345 -341.593875 -341.592931 -341.632986 27.581 -1475.495170 -1483.251181 -1490.955736 -1381.604136 5435 gdb_5436 Cc1c(nc[nH]1)C#N 3.50554 1.985540 1.277700 7.4378 66.91 -0.2424 -0.0139 0.2285 883.0334 0.097625 -357.708037 -357.701001 -357.700057 -357.739484 25.198 -1393.841189 -1400.980358 -1408.091918 -1306.205792 5436 gdb_5437 Cc1c(nco1)C#C 3.59480 1.949520 1.274060 2.2349 68.82 -0.2282 -0.0143 0.2139 892.8313 0.095057 -361.471178 -361.463960 -361.463016 -361.502653 26.246 -1406.085144 -1413.110735 -1420.222294 -1318.827508 5437 gdb_5438 Cc1c(nco1)C#N 3.58854 1.976890 1.284890 4.9890 62.77 -0.2626 -0.0381 0.2245 866.2604 0.084885 -377.575424 -377.568604 -377.567659 -377.606718 24.014 -1322.896276 -1329.282435 -1335.800371 -1241.902434 5438 gdb_5439 C#Cc1cc[nH]c1N 3.65894 1.904370 1.256430 2.7750 74.06 -0.1822 0.0276 0.2098 908.0248 0.108182 -341.590220 -341.582684 -341.581740 -341.621581 28.818 -1468.514132 -1476.228728 -1483.933283 -1374.447395 5439 gdb_5440 c1c[nH]c(c1C#N)N 3.65392 1.931970 1.267230 6.0434 67.78 -0.2050 0.0085 0.2135 880.7442 0.098282 -357.699323 -357.692259 -357.691315 -357.730461 26.371 -1388.373075 -1395.494675 -1402.606234 -1300.543778 5440 gdb_5441 C#Cc1ccoc1N 3.77157 1.900880 1.265630 1.5496 70.03 -0.1882 0.0163 0.2044 889.4459 0.095540 -361.461077 -361.453828 -361.452884 -361.492236 27.604 -1399.746676 -1406.752814 -1413.864373 -1312.290746 5441 gdb_5442 c1coc(c1C#N)N 3.76536 1.926820 1.275930 4.3617 63.90 -0.2128 -0.0034 0.2094 862.5541 0.085548 -377.568864 -377.562065 -377.561121 -377.599795 25.267 -1318.779817 -1325.179154 -1331.697717 -1237.558190 5442 gdb_5443 C#Cc1c([nH]cn1)N 3.66540 1.965520 1.283340 4.4709 70.03 -0.1947 0.0181 0.2128 879.4269 0.096821 -357.647094 -357.639836 -357.638892 -357.678279 27.348 -1355.598908 -1362.598770 -1369.710330 -1267.799103 5443 gdb_5444 c1[nH]c(c(n1)C#N)N 3.66459 1.993660 1.294470 7.4156 63.83 -0.2209 -0.0020 0.2189 852.6540 0.086775 -373.754393 -373.747576 -373.746632 -373.785365 25.028 -1274.325824 -1280.713239 -1287.231802 -1192.769735 5444 gdb_5445 C#Cc1c(ocn1)N 3.77617 1.957000 1.290790 3.3031 66.18 -0.2022 0.0046 0.2067 862.3223 0.084092 -377.519384 -377.512342 -377.511398 -377.550438 26.290 -1287.730672 -1293.977524 -1300.496087 -1206.586228 5445 gdb_5446 c1nc(c(o1)N)C#N 3.77342 1.983310 1.301320 5.7351 60.12 -0.2300 -0.0153 0.2147 835.9509 0.073974 -393.625264 -393.618652 -393.617708 -393.656084 24.064 -1205.567153 -1211.194654 -1217.120221 -1130.653246 5446 gdb_5447 C#Cc1cc[nH]c1O 3.76974 1.909230 1.267360 1.7098 69.51 -0.1882 0.0287 0.2169 885.6400 0.095714 -361.469525 -361.462279 -361.461335 -361.500638 27.782 -1405.047872 -1412.055892 -1419.167452 -1317.563077 5447 gdb_5448 c1c[nH]c(c1C#N)O 3.74350 1.935080 1.275670 5.1043 63.22 -0.2148 0.0073 0.2221 860.2287 0.085915 -377.577465 -377.570723 -377.569779 -377.608340 25.185 -1324.177022 -1330.612127 -1337.130690 -1242.920254 5448 gdb_5449 C#Cc1c([nH]cn1)O 3.76234 1.969570 1.292790 3.3737 65.58 -0.2020 0.0182 0.2202 858.0459 0.084358 -377.525307 -377.518335 -377.517391 -377.556266 26.277 -1291.447407 -1297.738185 -1304.256749 -1210.243350 5449 gdb_5450 Cc1cc[nH]c1C#C 3.39263 1.943740 1.245270 1.4455 79.26 -0.1967 0.0045 0.2012 936.8952 0.118926 -325.543168 -325.535376 -325.534432 -325.575214 29.036 -1587.592750 -1596.035884 -1604.333435 -1487.578483 5450 gdb_5451 Cc1cc[nH]c1C#N 3.38562 1.970190 1.255120 4.2888 72.56 -0.2278 -0.0180 0.2098 910.3682 0.109026 -341.649244 -341.641917 -341.640973 -341.681062 26.566 -1505.552223 -1513.397968 -1521.102524 -1411.772258 5451 gdb_5452 Cc1c([nH]cn1)C#C 3.52699 1.939190 1.261000 2.7202 74.50 -0.2120 -0.0067 0.2053 912.4693 0.107583 -341.604050 -341.596514 -341.595570 -341.635904 27.639 -1477.192582 -1484.907177 -1492.611733 -1383.435207 5452 gdb_5453 Cc1c([nH]cn1)C#N 3.51765 1.964770 1.270560 3.2803 68.04 -0.2446 -0.0303 0.2143 886.3379 0.097551 -357.708562 -357.701460 -357.700515 -357.740221 25.267 -1394.170631 -1401.268385 -1408.379317 -1306.668266 5453 gdb_5454 Cc1ccoc1C#C 3.40851 1.983240 1.263570 1.2414 75.18 -0.2117 -0.0153 0.1963 914.7240 0.106396 -345.409214 -345.401755 -345.400811 -345.440923 27.535 -1515.806348 -1523.569889 -1531.274445 -1422.318174 5454 gdb_5455 Cc1ccoc1C#N 3.40411 2.009440 1.273540 4.8304 68.46 -0.2449 -0.0393 0.2056 888.7419 0.096369 -361.512785 -361.505754 -361.504810 -361.544284 25.194 -1432.193911 -1439.336846 -1446.448406 -1344.951335 5455 gdb_5456 Cc1c(ocn1)C#C 3.54161 1.975030 1.277980 0.9606 70.55 -0.2286 -0.0280 0.2006 891.6342 0.095105 -361.471524 -361.464296 -361.463352 -361.503050 26.219 -1406.302262 -1413.321578 -1420.433137 -1319.076629 5456 gdb_5457 Cc1c(ocn1)C#N 3.53553 2.000240 1.287680 2.9367 64.05 -0.2643 -0.0532 0.2111 866.0085 0.084929 -377.573281 -377.566454 -377.565510 -377.604619 23.979 -1321.551524 -1327.933291 -1334.451854 -1240.585293 5457 gdb_5458 C#Cc1c(cc[nH]1)N 3.54222 1.949020 1.259260 1.3853 76.40 -0.1777 0.0111 0.1888 906.8864 0.108090 -341.589486 -341.581897 -341.580953 -341.620859 29.050 -1468.053540 -1475.734878 -1483.439434 -1373.994334 5458 gdb_5459 c1c[nH]c(c1N)C#N 3.53493 1.974620 1.268600 4.3809 69.66 -0.2035 -0.0094 0.1941 880.7399 0.098233 -357.696467 -357.689385 -357.688441 -357.727581 26.569 -1386.580909 -1393.691214 -1400.802773 -1298.736552 5459 gdb_5460 C#Cc1c(nc[nH]1)N 3.68991 1.942660 1.274210 2.0785 71.95 -0.1861 0.0013 0.1874 883.4910 0.096879 -357.654283 -357.646997 -357.646053 -357.685456 27.604 -1360.110070 -1367.092362 -1374.203922 -1272.302735 5460 gdb_5461 c1[nH]c(c(n1)N)C#N 3.68526 1.966350 1.283460 3.2303 65.39 -0.2131 -0.0199 0.1932 857.4322 0.086940 -373.760220 -373.753419 -373.752475 -373.791141 25.190 -1277.982319 -1284.379774 -1290.898337 -1196.394227 5461 gdb_5462 C#Cc1c(cco1)N 3.55780 1.987340 1.276970 2.2000 72.50 -0.1919 -0.0075 0.1844 885.2634 0.095701 -361.456180 -361.448981 -361.448037 -361.487304 27.397 -1396.673764 -1403.711278 -1410.822837 -1309.195872 5462 gdb_5463 c1coc(c1N)C#N 3.55584 2.012700 1.286700 5.3778 65.72 -0.2205 -0.0290 0.1915 859.4229 0.085727 -377.561077 -377.554342 -377.553398 -377.591965 25.041 -1313.893404 -1320.332902 -1326.851465 -1232.644794 5463 gdb_5464 C#Cc1c(nco1)N 3.70723 1.976020 1.290380 1.4214 68.17 -0.2014 -0.0192 0.1823 863.2152 0.084377 -377.522038 -377.515039 -377.514095 -377.553050 26.173 -1289.396081 -1295.669916 -1302.188479 -1208.225281 5464 gdb_5465 c1nc(c(o1)C#N)N 3.70704 1.999810 1.300040 3.7276 61.55 -0.2309 -0.0412 0.1896 837.4353 0.074322 -393.625687 -393.619132 -393.618188 -393.656472 23.879 -1205.832590 -1211.495858 -1217.421426 -1130.896720 5465 gdb_5466 C#Cc1c(cc[nH]1)O 3.62433 1.951620 1.268540 2.0927 71.97 -0.1912 0.0036 0.1948 885.1746 0.095669 -361.467209 -361.459902 -361.458957 -361.498403 27.819 -1403.594561 -1410.564303 -1417.675235 -1316.160594 5466 gdb_5467 c1c[nH]c(c1O)C#N 3.60433 1.976450 1.276480 3.7723 65.26 -0.2216 -0.0183 0.2033 860.2639 0.085876 -377.572597 -377.565816 -377.564872 -377.603532 25.207 -1321.122308 -1327.532940 -1334.051504 -1239.903191 5467 gdb_5468 C#Cc1c(nc[nH]1)O 3.73955 1.937350 1.276190 2.4837 67.64 -0.1999 -0.0041 0.1957 867.9085 0.084710 -377.532031 -377.525115 -377.524170 -377.562939 26.105 -1295.666778 -1301.992696 -1308.510632 -1214.430718 5468 gdb_5469 c1[nH]c(c(n1)O)C#N 3.73777 1.961740 1.286520 4.6860 61.10 -0.2318 -0.0275 0.2043 841.4696 0.074822 -393.636813 -393.630390 -393.629446 -393.667478 23.567 -1212.814255 -1218.560355 -1224.485922 -1137.803084 5469 gdb_5470 C#Cc1c(nco1)O 3.76153 1.969870 1.292830 0.7686 64.03 -0.2161 -0.0269 0.1892 847.4663 0.072117 -397.397876 -397.391214 -397.390270 -397.428664 24.694 -1223.754247 -1229.350999 -1235.276567 -1149.180450 5470 gdb_5471 c1nc(c(o1)C#N)O 3.76332 1.993760 1.303290 4.6532 57.41 -0.2514 -0.0516 0.1997 821.5823 0.062123 -413.499938 -413.493744 -413.492799 -413.530493 22.256 -1139.194899 -1144.196146 -1149.528090 -1070.852266 5471 gdb_5472 Cc1cc[nH]c1C=O 3.28210 1.936670 1.227230 2.7680 73.27 -0.2253 -0.0403 0.1850 939.6066 0.119850 -362.727879 -362.720343 -362.719399 -362.760822 26.991 -1566.824712 -1575.427860 -1583.725412 -1467.117297 5472 gdb_5473 Cc1c([nH]cn1)C=O 3.47368 1.909330 1.241550 0.9426 68.26 -0.2425 -0.0520 0.1906 915.5033 0.108494 -378.787424 -378.780180 -378.779235 -378.819310 25.730 -1455.585564 -1463.482765 -1471.186693 -1361.592246 5473 gdb_5474 Cc1ccoc1C=O 3.31037 1.953310 1.237860 4.4382 68.96 -0.2424 -0.0536 0.1888 922.3484 0.106995 -382.587361 -382.580059 -382.579115 -382.619361 25.919 -1490.919341 -1498.780774 -1506.485329 -1397.357749 5474 gdb_5475 Cc1c(ocn1)C=O 3.50071 1.925290 1.251760 2.5170 64.11 -0.2605 -0.0663 0.1942 898.9114 0.095641 -398.648819 -398.641751 -398.640807 -398.680482 24.690 -1380.880618 -1387.999707 -1395.111267 -1293.484929 5475 gdb_5476 c1c[nH]c(c1N)C=O 3.40893 1.937940 1.236980 3.5848 70.76 -0.2020 -0.0309 0.1711 909.9111 0.109122 -378.775519 -378.768347 -378.767402 -378.806737 26.994 -1448.115069 -1456.057451 -1463.761379 -1353.702575 5476 gdb_5477 c1[nH]c(c(n1)N)C=O 3.63795 1.905230 1.251590 1.9591 66.13 -0.2123 -0.0399 0.1724 886.0735 0.097888 -394.839986 -394.833076 -394.832132 -394.871036 25.606 -1339.964521 -1347.182129 -1354.293689 -1251.823979 5477 gdb_5478 c1coc(c1N)C=O 3.44261 1.951990 1.246910 5.5225 66.64 -0.2195 -0.0429 0.1765 893.2122 0.096323 -398.636178 -398.629228 -398.628284 -398.667284 25.782 -1372.948276 -1380.141412 -1387.252972 -1285.203065 5478 gdb_5479 c1nc(c(o1)C=O)N 3.66867 1.918800 1.260770 3.9580 62.14 -0.2303 -0.0530 0.1773 870.1511 0.084975 -414.702028 -414.695251 -414.694307 -414.733063 24.573 -1265.665573 -1272.078087 -1278.596651 -1184.253183 5479 gdb_5480 c1c[nH]c(c1O)C=O 3.44633 1.945980 1.243710 4.3172 66.00 -0.2161 -0.0344 0.1817 889.7070 0.096795 -398.651701 -398.644787 -398.643842 -398.682763 25.712 -1382.689099 -1389.904825 -1397.015757 -1294.916277 5480 gdb_5481 c1[nH]c(c(n1)O)C=O 3.69219 1.910120 1.258860 2.6066 61.30 -0.2299 -0.0459 0.1840 865.9852 0.085859 -414.718711 -414.712177 -414.711233 -414.749540 23.948 -1276.134305 -1282.699305 -1289.217868 -1194.592648 5481 gdb_5482 c1nc(c(o1)C=O)O 3.71962 1.925320 1.268650 3.8275 57.38 -0.2499 -0.0613 0.1886 850.1556 0.072904 -434.578414 -434.571998 -434.571053 -434.609257 22.908 -1200.367614 -1206.118106 -1212.043046 -1125.572306 5482 gdb_5483 Cc1cccn1C=O 3.28980 2.049610 1.272860 2.7373 70.85 -0.2203 -0.0360 0.1843 911.5122 0.119929 -362.726041 -362.718893 -362.717949 -362.757332 26.544 -1565.671351 -1574.517972 -1582.815524 -1464.927291 5483 gdb_5484 Cc1cncn1C=O 3.32957 2.058570 1.282260 3.5078 65.79 -0.2402 -0.0522 0.1880 890.9599 0.108375 -378.781714 -378.774649 -378.773705 -378.813076 25.401 -1452.002488 -1460.012013 -1467.716568 -1357.680355 5484 gdb_5485 Cc1nccn1C=O 3.46115 2.030300 1.289970 1.4972 65.88 -0.2409 -0.0505 0.1904 886.4690 0.108269 -378.785008 -378.777940 -378.776995 -378.816398 25.483 -1454.069502 -1462.077145 -1469.781073 -1359.764940 5485 gdb_5486 c1cc(n(c1)C=O)N 3.39250 2.063330 1.289200 3.7173 67.07 -0.2060 -0.0297 0.1763 881.6405 0.108911 -378.771400 -378.764314 -378.763370 -378.802615 26.361 -1445.530360 -1453.526707 -1461.231263 -1351.115983 5486 gdb_5487 c1c(n(cn1)C=O)N 3.43045 2.073460 1.298770 4.1482 62.09 -0.2253 -0.0463 0.1790 861.0830 0.097440 -394.826460 -394.819496 -394.818552 -394.857688 25.149 -1331.476834 -1338.660557 -1345.772117 -1243.447989 5487 gdb_5488 c1cn(c(n1)N)C=O 3.60636 2.038760 1.306640 2.3354 62.45 -0.2207 -0.0430 0.1777 856.1863 0.097646 -394.835329 -394.828505 -394.827561 -394.866331 25.111 -1337.042211 -1344.313786 -1351.425345 -1248.871549 5488 gdb_5489 c1cc(n(c1)C=O)O 3.47689 2.071420 1.298070 3.7636 62.81 -0.2071 -0.0295 0.1775 859.6332 0.096208 -398.649560 -398.642622 -398.641678 -398.680651 25.619 -1381.345602 -1388.546268 -1395.657827 -1293.590978 5489 gdb_5490 c1cn(c(n1)O)C=O 3.68845 2.047730 1.316720 1.7903 58.04 -0.2309 -0.0430 0.1879 834.8714 0.085338 -414.716503 -414.709986 -414.709041 -414.747276 23.881 -1274.748765 -1281.324432 -1287.842368 -1193.171968 5490 gdb_5491 Cc1c[nH]cc1C#C 3.45483 1.898910 1.234720 2.6151 76.79 -0.2029 0.0175 0.2204 940.9161 0.118955 -325.541571 -325.533794 -325.532850 -325.573526 29.135 -1586.590618 -1595.043164 -1603.340716 -1486.519248 5491 gdb_5492 Cc1c[nH]cc1C#N 3.43273 1.925310 1.242950 6.1396 70.59 -0.2306 -0.0049 0.2257 915.2152 0.109104 -341.650002 -341.642696 -341.641751 -341.681743 26.620 -1506.027875 -1513.886798 -1521.590726 -1412.199592 5492 gdb_5493 Cc1cocc1C#C 3.47432 1.900670 1.237960 0.6722 71.80 -0.2214 -0.0054 0.2160 924.6742 0.106556 -345.407691 -345.400236 -345.399292 -345.439393 27.587 -1514.850652 -1522.616703 -1530.321259 -1421.358086 5493 gdb_5494 Cc1cocc1C#N 3.45129 1.926460 1.245870 3.8433 65.91 -0.2495 -0.0294 0.2201 899.4936 0.096504 -361.513523 -361.506483 -361.505539 -361.545031 25.265 -1432.657013 -1439.794300 -1446.905860 -1345.420084 5494 gdb_5495 C#Cc1c[nH]cc1N 3.62651 1.908380 1.252420 2.4633 73.84 -0.1842 0.0189 0.2031 908.7508 0.108095 -341.586507 -341.578925 -341.577981 -341.617871 29.126 -1466.184191 -1473.869921 -1481.574477 -1372.119337 5495 gdb_5496 c1c(c(c[nH]1)N)C#N 3.60154 1.935260 1.260630 5.9280 67.64 -0.2020 -0.0024 0.1996 883.3070 0.098184 -357.694958 -357.687845 -357.686900 -357.726115 26.668 -1385.633998 -1392.724850 -1399.835782 -1297.816624 5496 gdb_5497 C#Cc1cocc1N 3.65681 1.910530 1.256650 1.5644 68.85 -0.2025 -0.0046 0.1980 891.9520 0.095766 -361.452656 -361.445437 -361.444493 -361.483816 27.488 -1394.462422 -1401.487386 -1408.598945 -1307.007121 5497 gdb_5498 c1c(c(co1)N)C#N 3.62842 1.936870 1.264390 3.8148 62.96 -0.2209 -0.0278 0.1931 867.1510 0.085618 -377.558451 -377.551621 -377.550676 -377.589452 25.257 -1312.245566 -1318.625450 -1325.143386 -1231.067864 5498 gdb_5499 C#Cc1c[nH]cc1O 3.72817 1.912650 1.264120 2.1794 69.78 -0.1998 0.0107 0.2105 885.8047 0.095823 -361.465123 -361.457901 -361.456957 -361.496198 27.788 -1402.285577 -1409.308658 -1416.420217 -1314.776937 5499 gdb_5500 c1c(c(c[nH]1)O)C#N 3.67881 1.938550 1.269560 5.2472 63.53 -0.2197 -0.0111 0.2086 862.3359 0.085880 -377.572055 -377.565273 -377.564329 -377.602960 25.324 -1320.782198 -1327.192203 -1333.710766 -1239.544256 5500 gdb_5501 Cc1c[nH]cc1C=O 3.22635 1.887710 1.199760 4.6092 70.76 -0.2222 -0.0288 0.1934 954.1602 0.119816 -362.721043 -362.713567 -362.712623 -362.752859 27.267 -1562.535061 -1571.175859 -1579.473411 -1462.120443 5501 gdb_5502 Cc1cocc1C=O 3.25258 1.886030 1.202700 3.2172 65.62 -0.2404 -0.0494 0.1910 938.7477 0.107150 -382.584483 -382.577209 -382.576265 -382.616209 26.010 -1489.113370 -1496.992373 -1504.696929 -1395.379841 5502 gdb_5503 c1c(c(c[nH]1)N)C=O 3.33741 1.896830 1.211370 4.9370 67.85 -0.1980 -0.0255 0.1725 923.8676 0.108855 -378.765446 -378.758113 -378.757168 -378.796884 27.279 -1441.794171 -1449.635524 -1457.339452 -1347.519729 5503 gdb_5504 c1c(c(co1)N)C=O 3.36319 1.898340 1.215450 3.8071 62.65 -0.2165 -0.0476 0.1689 907.8786 0.096230 -398.628791 -398.621685 -398.620741 -398.660163 25.929 -1368.312867 -1375.408112 -1382.519671 -1280.734574 5504 gdb_5505 c1c(c(c[nH]1)O)C=O 3.38790 1.901470 1.217910 5.8404 63.42 -0.2135 -0.0257 0.1878 903.5142 0.096411 -398.642330 -398.635246 -398.634302 -398.673552 26.208 -1376.808712 -1383.917761 -1391.029321 -1289.136292 5505 gdb_5506 Cn1cccc1C#C 3.72140 1.946180 1.288410 1.9073 79.03 -0.1984 0.0010 0.1994 909.7457 0.119083 -325.534619 -325.526940 -325.525996 -325.566766 28.288 -1582.228175 -1590.742218 -1599.039769 -1482.277287 5506 gdb_5507 Cn1cccc1C#N 3.70836 1.973980 1.298970 4.4471 72.40 -0.2291 -0.0215 0.2076 883.5896 0.109159 -341.640686 -341.633448 -341.632504 -341.672646 25.861 -1500.182001 -1508.083595 -1515.788150 -1406.491142 5507 gdb_5508 Cn1ccnc1C#C 3.71792 2.013510 1.317030 3.8688 74.35 -0.2167 -0.0138 0.2029 881.1756 0.107777 -341.590874 -341.583455 -341.582510 -341.622809 26.884 -1468.924523 -1476.712537 -1484.416465 -1375.217976 5508 gdb_5509 Cn1ccnc1C#N 3.71360 2.042800 1.328960 5.6944 67.94 -0.2474 -0.0380 0.2094 855.0565 0.097593 -357.694293 -357.687241 -357.686297 -357.726193 24.662 -1385.216705 -1392.345835 -1399.457394 -1297.865570 5509 gdb_5510 Cn1cncc1C#C 3.77618 1.951210 1.296960 3.5378 73.63 -0.2164 -0.0106 0.2057 888.6288 0.107917 -341.593460 -341.585994 -341.585050 -341.625483 26.883 -1470.547261 -1478.305782 -1486.010338 -1376.895936 5510 gdb_5511 Cn1cncc1C#N 3.75750 1.978130 1.306570 3.9034 67.31 -0.2495 -0.0345 0.2151 863.2888 0.097870 -357.697679 -357.690634 -357.689690 -357.729491 24.558 -1387.341450 -1394.474973 -1401.586532 -1299.935094 5511 gdb_5512 Cn1cccc1C=O 3.40703 1.938730 1.245320 4.6893 73.21 -0.2248 -0.0420 0.1828 925.4437 0.119932 -362.712795 -362.705464 -362.704520 -362.744516 26.521 -1557.359366 -1566.091154 -1574.388706 -1456.885135 5512 gdb_5513 Cn1ccnc1C=O 3.46591 1.984150 1.271940 6.3590 68.72 -0.2412 -0.0571 0.1840 897.8726 0.108213 -378.764061 -378.756831 -378.755887 -378.795890 25.435 -1440.925071 -1448.831057 -1456.535613 -1346.895985 5513 gdb_5514 Cn1cncc1C=O 3.45935 1.940730 1.253090 5.0541 67.66 -0.2446 -0.0547 0.1899 905.2506 0.108508 -378.769728 -378.762532 -378.761588 -378.801426 25.304 -1444.481165 -1452.408486 -1460.113042 -1350.369875 5514 gdb_5515 CN=c1n(cco1)C 3.37203 2.008350 1.278930 2.9829 69.89 -0.1823 0.0299 0.2122 941.1903 0.129951 -379.935967 -379.927486 -379.926542 -379.970353 28.820 -1548.455014 -1557.353091 -1566.243639 -1442.659506 5515 gdb_5516 Cc1cc[nH]c1CO 3.13937 1.820420 1.190670 2.0742 72.30 -0.1912 0.0428 0.2340 1000.3470 0.142837 -363.898272 -363.890006 -363.889062 -363.931239 30.109 -1673.405233 -1683.327405 -1692.810949 -1560.341917 5516 gdb_5517 Cc1c([nH]cn1)CO 3.31033 1.796410 1.206060 3.8537 67.93 -0.2085 0.0317 0.2402 975.5198 0.131521 -379.960456 -379.952393 -379.951448 -379.993376 28.757 -1563.822081 -1572.982458 -1581.872378 -1457.106646 5517 gdb_5518 Cc1ccoc1CO 3.20457 1.874640 1.256260 1.3091 67.68 -0.2157 0.0135 0.2292 950.7260 0.130578 -383.768015 -383.760069 -383.759125 -383.800682 28.712 -1603.938732 -1613.173154 -1622.063702 -1497.424727 5518 gdb_5519 Cc1c(ocn1)CO 3.31889 1.891270 1.264910 1.2954 63.35 -0.2336 0.0008 0.2344 925.7993 0.119310 -399.830803 -399.823102 -399.822158 -399.863266 27.397 -1494.734596 -1503.233578 -1511.531129 -1394.469953 5519 gdb_5520 CCc1c(cc[nH]1)C 2.94394 1.815740 1.226740 1.6904 79.08 -0.1895 0.0508 0.2403 1038.4708 0.166038 -327.977758 -327.969081 -327.968137 -328.011558 31.686 -1859.616646 -1871.058646 -1881.728181 -1733.961107 5520 gdb_5521 CCc1c(cco1)C 2.99052 1.846250 1.235490 0.6747 75.05 -0.2067 0.0273 0.2340 1018.8189 0.153665 -347.849095 -347.840755 -347.839810 -347.882431 30.197 -1791.150394 -1801.915311 -1811.991223 -1671.941255 5521 gdb_5522 CCc1c(nc[nH]1)C 3.08943 1.794220 1.232820 3.4612 74.80 -0.2061 0.0377 0.2438 1017.7916 0.154862 -344.040277 -344.031885 -344.030941 -344.073702 30.249 -1750.243710 -1760.975369 -1771.051909 -1630.730229 5522 gdb_5523 CCc1c(nco1)C 3.14712 1.821390 1.247000 1.8292 70.82 -0.2259 0.0116 0.2375 996.3041 0.142448 -363.912999 -363.904893 -363.903949 -363.946059 28.883 -1682.646558 -1692.669132 -1702.152675 -1569.641600 5523 gdb_5524 CCc1c(cc[nH]1)N 3.04434 1.824450 1.246670 1.8164 75.68 -0.1686 0.0540 0.2225 1005.0923 0.155104 -344.021258 -344.012715 -344.011771 -344.054579 31.609 -1738.309117 -1748.946022 -1759.022561 -1618.730374 5524 gdb_5525 CCc1c(cco1)N 3.10394 1.836400 1.234930 1.5641 71.79 -0.1857 0.0298 0.2155 994.3170 0.142767 -363.892451 -363.884258 -363.883313 -363.925551 30.025 -1669.752503 -1679.720484 -1689.203400 -1556.772645 5525 gdb_5526 CCc1c(nc[nH]1)N 3.19732 1.791680 1.242050 2.9623 71.46 -0.1817 0.0366 0.2183 990.4252 0.144067 -360.087533 -360.079285 -360.078341 -360.120541 30.022 -1631.293104 -1641.225944 -1650.709488 -1517.895325 5526 gdb_5527 CCc1c(nco1)N 3.25822 1.812330 1.253070 1.8383 67.69 -0.1965 0.0125 0.2089 970.5498 0.131599 -379.959584 -379.951609 -379.950665 -379.992449 28.693 -1563.274894 -1572.490491 -1581.381038 -1456.524945 5527 gdb_5528 CCc1c(cc[nH]1)O 3.09043 1.816830 1.235740 1.4154 71.73 -0.1785 0.0489 0.2274 993.1579 0.142457 -363.900196 -363.891764 -363.890820 -363.933439 30.778 -1674.612561 -1684.430566 -1693.914110 -1561.722436 5528 gdb_5529 CCc1c(cco1)O 3.12673 1.848780 1.247870 1.5598 67.92 -0.1961 0.0242 0.2202 971.8737 0.130069 -383.769957 -383.761844 -383.760900 -383.803011 29.177 -1605.157354 -1614.286983 -1623.177530 -1498.886195 5529 gdb_5530 CCc1c(nc[nH]1)O 3.26127 1.792960 1.246150 2.7326 67.59 -0.1913 0.0325 0.2238 971.1036 0.131854 -379.969148 -379.961293 -379.960349 -380.001735 28.828 -1569.276390 -1578.567288 -1587.457835 -1462.351994 5530 gdb_5531 CCc1c(nco1)O 3.31831 1.816980 1.260030 0.5050 63.85 -0.2110 0.0054 0.2163 949.8829 0.119366 -399.839536 -399.831933 -399.830989 -399.871935 27.430 -1500.214632 -1508.775109 -1517.072661 -1399.909828 5531 gdb_5532 Cc1cc[nH]c1NC 3.01879 1.903090 1.265500 1.2419 75.41 -0.1833 0.0552 0.2385 993.2072 0.154836 -344.015170 -344.006619 -344.005675 -344.048498 31.095 -1734.488842 -1745.120727 -1755.197266 -1614.914492 5532 gdb_5533 Cc1ccoc1NC 3.14446 1.914200 1.235580 1.4538 72.73 -0.1756 0.0403 0.2159 988.3871 0.142295 -363.887451 -363.879094 -363.878150 -363.920740 29.916 -1666.614958 -1676.480027 -1685.963571 -1553.753700 5533 gdb_5534 Cc1c(ocn1)NC 3.30484 1.884600 1.251770 2.6789 68.64 -0.1930 0.0223 0.2153 964.9730 0.131017 -379.950581 -379.942442 -379.941498 -379.983707 28.589 -1557.625430 -1566.738116 -1575.628663 -1451.039261 5534 gdb_5535 CNc1c(cco1)N 3.16041 1.932370 1.274300 1.0467 68.52 -0.1865 0.0294 0.2159 950.7230 0.131874 -379.932687 -379.924818 -379.923874 -379.964915 29.179 -1546.396784 -1555.678897 -1564.569445 -1439.247112 5535 gdb_5536 CNc1c(nco1)N 3.38239 1.906420 1.262520 1.6274 64.97 -0.1901 0.0225 0.2126 935.8353 0.120543 -395.997351 -395.989509 -395.988565 -396.029795 27.968 -1438.369855 -1446.779730 -1455.077282 -1337.733099 5536 gdb_5537 CNc1c(cc[nH]1)O 3.22324 1.914580 1.293250 0.6633 67.76 -0.1799 0.0521 0.2320 938.7661 0.131395 -379.936756 -379.928513 -379.927569 -379.969683 30.034 -1548.950118 -1557.997543 -1566.888090 -1442.239075 5537 gdb_5538 CNc1c(cco1)O 3.22631 1.935260 1.261310 0.8655 65.21 -0.1758 0.0341 0.2099 936.4016 0.118832 -399.806595 -399.798592 -399.797648 -399.839366 28.708 -1479.543858 -1487.853332 -1496.150883 -1379.472487 5538 gdb_5539 CNc1c(nc[nH]1)O 3.34770 1.917040 1.309080 1.9312 63.59 -0.1939 0.0350 0.2290 914.1808 0.120732 -396.005218 -395.997497 -395.996552 -396.037757 28.094 -1443.306468 -1451.792272 -1460.089196 -1342.729325 5539 gdb_5540 CNc1c(nco1)O 3.38079 1.901110 1.290410 0.9672 60.97 -0.1920 0.0109 0.2029 911.1345 0.107874 -415.875088 -415.867437 -415.866493 -415.907581 27.173 -1373.919660 -1381.560837 -1389.265393 -1280.051217 5540 gdb_5541 Cc1cc[nH]c1OC 3.06497 1.979660 1.297170 1.9294 71.47 -0.1897 0.0542 0.2439 957.8914 0.141955 -363.889510 -363.881014 -363.880070 -363.923032 30.236 -1667.906999 -1677.684845 -1687.168388 -1555.191950 5541 gdb_5542 Cc1ccoc1OC 3.13857 2.002440 1.277870 1.0211 68.14 -0.1970 0.0319 0.2289 950.4123 0.129798 -383.762448 -383.754316 -383.753372 -383.795651 28.684 -1600.445389 -1609.563095 -1618.453643 -1494.267729 5542 gdb_5543 Cc1c([nH]cn1)OC 3.17332 1.971870 1.311770 3.4962 67.37 -0.2066 0.0391 0.2457 934.7172 0.130749 -379.950248 -379.942033 -379.941089 -379.983569 28.778 -1557.416470 -1566.481465 -1575.372012 -1450.952665 5543 gdb_5544 Cc1c(ocn1)OC 3.28847 1.972820 1.296090 2.3581 64.07 -0.2169 0.0134 0.2303 926.8295 0.118495 -399.824300 -399.816395 -399.815451 -399.857231 27.376 -1490.653905 -1499.024875 -1507.322426 -1390.682936 5544 gdb_5545 COc1c(cc[nH]1)N 3.18222 1.991470 1.316760 1.0246 67.88 -0.1690 0.0558 0.2248 925.1972 0.131195 -379.932554 -379.924220 -379.923275 -379.965654 30.093 -1546.313325 -1555.303647 -1564.193567 -1439.710841 5545 gdb_5546 COc1c(cco1)N 3.17896 2.018770 1.307730 0.5050 64.49 -0.1835 0.0316 0.2151 915.9271 0.119133 -399.804863 -399.797002 -399.796058 -399.837319 28.336 -1478.457012 -1486.855593 -1495.153144 -1378.187977 5546 gdb_5547 COc1c(nc[nH]1)N 3.36517 2.008890 1.327650 2.0238 63.87 -0.1839 0.0418 0.2256 896.9820 0.120297 -395.997177 -395.989201 -395.988257 -396.029983 28.375 -1438.260668 -1446.586458 -1454.884009 -1337.851071 5547 gdb_5548 COc1c(nco1)N 3.37305 1.973450 1.313300 2.8232 60.78 -0.1917 0.0139 0.2055 897.3822 0.107735 -415.868850 -415.861167 -415.860223 -415.901185 27.161 -1370.005259 -1377.626356 -1385.330912 -1276.037669 5548 gdb_5549 COc1c(cc[nH]1)O 3.19603 1.982220 1.311290 2.9229 63.89 -0.1815 0.0491 0.2306 912.0863 0.118726 -399.809460 -399.801454 -399.800509 -399.841959 29.062 -1481.341671 -1489.649263 -1497.946187 -1381.099618 5549 gdb_5550 COc1c(cco1)O 3.23944 2.009840 1.306940 1.6221 60.43 -0.1937 0.0261 0.2198 898.1374 0.106648 -419.681377 -419.673802 -419.672858 -419.713532 27.309 -1413.239374 -1420.928870 -1428.633425 -1319.519023 5550 gdb_5551 COc1c(nc[nH]1)O 3.47804 2.016920 1.324200 2.1639 60.22 -0.1839 0.0372 0.2211 878.1124 0.107824 -415.876825 -415.869137 -415.868193 -415.909213 27.487 -1375.009643 -1382.627603 -1390.332158 -1281.075311 5551 gdb_5552 COc1c(nco1)O 3.39807 1.978040 1.329110 1.5532 56.82 -0.2087 0.0050 0.2137 876.2083 0.095261 -435.746739 -435.739301 -435.738357 -435.779130 25.976 -1305.650446 -1312.536730 -1319.648289 -1218.455561 5552 gdb_5553 c1c[nH]c(c1N)CO 3.21579 1.821140 1.201840 1.7216 69.29 -0.1722 0.0437 0.2159 971.3919 0.131919 -379.941865 -379.933746 -379.932802 -379.974470 29.991 -1552.156062 -1561.281298 -1570.171845 -1445.242961 5553 gdb_5554 c1[nH]c(c(n1)N)CO 3.39816 1.791640 1.218560 3.1567 65.06 -0.1831 0.0306 0.2136 947.5001 0.120767 -396.007909 -396.000032 -395.999088 -396.040627 28.503 -1444.995095 -1453.383008 -1461.680559 -1344.530276 5554 gdb_5555 c1coc(c1N)CO 3.38173 1.897590 1.279080 1.9020 64.49 -0.1908 0.0185 0.2093 914.1869 0.120215 -399.814512 -399.807012 -399.806068 -399.846293 28.141 -1484.511846 -1493.136958 -1501.434509 -1383.819242 5555 gdb_5556 c1nc(c(o1)CO)N 3.45105 1.917870 1.296550 1.6651 60.38 -0.2009 0.0039 0.2048 889.3497 0.108876 -415.880359 -415.873028 -415.872084 -415.912156 26.889 -1377.227260 -1385.069240 -1392.773796 -1282.922070 5556 gdb_5557 [NH3+]CC1=C([O-])C=CO1 3.85395 1.259800 0.954210 1.7817 68.66 -0.2442 -0.0730 0.1712 1179.7745 0.115965 -399.817305 -399.808130 -399.807186 -399.851708 31.722 -1486.264479 -1493.838513 -1502.136064 -1387.217204 5557 gdb_5558 c1c[nH]c(c1O)CO 3.18573 1.821700 1.220150 1.9543 64.61 -0.1894 0.0349 0.2243 948.3848 0.119541 -399.822870 -399.814917 -399.813973 -399.855482 29.076 -1489.756567 -1498.097416 -1506.394968 -1389.585423 5558 gdb_5559 c1coc(c1O)CO 3.47882 1.909980 1.279540 2.9613 59.76 -0.2091 0.0156 0.2248 895.1428 0.106982 -419.687549 -419.679893 -419.678949 -419.720093 27.554 -1417.112360 -1424.751027 -1432.455582 -1323.636109 5559 gdb_5560 c1[nH]c(c(n1)O)CO 3.37792 1.792850 1.236100 1.5349 60.45 -0.2026 0.0199 0.2226 924.3496 0.108867 -415.891426 -415.884000 -415.883055 -415.923521 27.161 -1384.171902 -1391.954269 -1399.658197 -1290.053710 5560 gdb_5561 c1nc(c(o1)CO)O 3.35274 1.827680 1.269430 1.4644 56.72 -0.2250 -0.0078 0.2172 900.0776 0.096129 -435.758507 -435.751248 -435.750304 -435.790473 25.954 -1313.034972 -1320.033580 -1327.145139 -1225.573395 5561 gdb_5562 Cc1c(cc[nH]1)CO 3.29510 1.815580 1.241400 1.3176 72.12 -0.1903 0.0432 0.2335 972.5589 0.142855 -363.897350 -363.889096 -363.888152 -363.930203 30.184 -1672.826670 -1682.756372 -1692.239916 -1559.691817 5562 gdb_5563 Cc1c(cco1)CO 3.23093 1.754900 1.202390 1.7544 68.09 -0.2110 0.0237 0.2346 985.7206 0.130151 -383.767174 -383.759097 -383.758152 -383.800307 28.845 -1603.410997 -1612.563216 -1621.453136 -1497.189411 5563 gdb_5564 Cc1c(nc[nH]1)CO 3.29393 1.872910 1.261400 3.8114 67.31 -0.2127 0.0278 0.2404 942.5020 0.131989 -379.961766 -379.953890 -379.952946 -379.994178 28.633 -1564.644118 -1573.921839 -1582.812386 -1457.609908 5564 gdb_5565 Cc1c(nco1)CO 3.38442 1.881960 1.260940 1.4996 63.11 -0.2319 0.0031 0.2349 924.6912 0.119401 -399.832699 -399.825059 -399.824115 -399.865002 27.348 -1495.924353 -1504.461613 -1512.759164 -1395.559308 5565 gdb_5566 CCc1cc[nH]c1C 3.01494 1.771300 1.219580 1.8363 78.99 -0.1897 0.0500 0.2397 1042.1805 0.166002 -327.977893 -327.969210 -327.968265 -328.011855 31.667 -1859.701360 -1871.139594 -1881.808502 -1734.147477 5566 gdb_5567 CCc1c([nH]cn1)C 3.07784 1.810470 1.232610 3.5129 74.96 -0.2067 0.0371 0.2437 1017.6612 0.154896 -344.040825 -344.032461 -344.031517 -344.074173 30.224 -1750.587585 -1761.336814 -1771.413354 -1631.025785 5567 gdb_5568 CCc1ccoc1C 3.11274 1.753680 1.217650 0.6884 74.79 -0.2069 0.0266 0.2335 1028.1823 0.153648 -347.848779 -347.840463 -347.839519 -347.882066 30.178 -1790.952102 -1801.732079 -1811.808618 -1671.712214 5568 gdb_5569 CCc1c(ocn1)C 3.18452 1.793090 1.238720 1.7420 70.77 -0.2264 0.0111 0.2374 1000.3508 0.142485 -363.913102 -363.905032 -363.904087 -363.946061 28.850 -1682.711192 -1692.756356 -1702.239272 -1569.642855 5569 gdb_5570 CCc1cc[nH]c1N 3.09446 1.768190 1.220600 1.0827 74.61 -0.1915 0.0547 0.2462 1018.8326 0.155203 -344.023049 -344.014510 -344.013566 -344.056655 31.251 -1739.432985 -1750.072400 -1760.148940 -1620.033083 5570 gdb_5571 CCc1ccoc1N 3.19437 1.763210 1.228930 0.5470 70.84 -0.2090 0.0255 0.2346 1000.5512 0.142694 -363.894761 -363.886529 -363.885584 -363.928004 29.857 -1671.202049 -1681.145557 -1690.628473 -1558.311925 5571 gdb_5572 CCc1c(ocn1)N 3.32334 1.785080 1.239460 2.5691 67.60 -0.1980 0.0217 0.2198 975.3709 0.131449 -379.957675 -379.949715 -379.948771 -379.990416 28.747 -1562.076979 -1571.301989 -1580.192536 -1455.249219 5572 gdb_5573 CCc1cc[nH]c1O 3.17462 1.764530 1.227350 0.7938 70.84 -0.1773 0.0560 0.2333 997.7957 0.142367 -363.901127 -363.892747 -363.891803 -363.934349 30.749 -1675.196771 -1685.047408 -1694.530951 -1562.293470 5573 gdb_5574 CCc1c([nH]cn1)O 3.23890 1.805030 1.242500 2.5471 67.05 -0.1944 0.0456 0.2400 971.1839 0.131299 -379.962322 -379.954295 -379.953351 -379.995100 29.185 -1564.993013 -1574.175980 -1583.066528 -1458.188471 5574 gdb_5575 Cc1c(cc[nH]1)NC 3.22933 1.813470 1.180810 1.4613 76.45 -0.1638 0.0524 0.2162 1026.4731 0.154791 -344.013976 -344.005440 -344.004496 -344.047069 31.340 -1733.739596 -1744.380894 -1754.457433 -1614.017781 5575 gdb_5576 Cc1c(nc[nH]1)NC 3.33201 1.852600 1.211130 3.0144 72.59 -0.1710 0.0390 0.2100 994.5385 0.143466 -360.079810 -360.071391 -360.070446 -360.113040 30.003 -1626.446852 -1636.272388 -1645.755304 -1513.188380 5576 gdb_5577 Cc1c(cco1)NC 3.34564 1.789410 1.187660 1.5618 72.46 -0.1776 0.0295 0.2070 1009.5462 0.142240 -363.884746 -363.876379 -363.875435 -363.918199 29.905 -1664.917546 -1674.776340 -1684.259884 -1552.159199 5577 gdb_5578 Cc1c(nco1)NC 3.42268 1.828500 1.224110 1.8948 68.74 -0.1877 0.0146 0.2023 976.7455 0.131029 -379.951748 -379.943554 -379.942610 -379.985045 28.571 -1558.357733 -1567.435906 -1576.326453 -1451.878868 5578 gdb_5579 CNc1c([nH]cn1)N 3.32208 1.947740 1.290370 2.3589 67.45 -0.1794 0.0425 0.2219 930.8444 0.133162 -376.123895 -376.115898 -376.114954 -376.156456 29.193 -1505.506415 -1514.707580 -1523.598127 -1398.205514 5579 gdb_5580 CNc1ccoc1N 3.35706 1.818220 1.216940 0.8024 68.57 -0.1791 0.0300 0.2091 974.6822 0.131791 -379.932806 -379.924849 -379.923905 -379.965215 29.235 -1546.471458 -1555.698350 -1564.588897 -1439.435365 5580 gdb_5581 CNc1c(ocn1)N 3.46412 1.853850 1.240950 2.0774 64.82 -0.1874 0.0145 0.2019 945.9138 0.120570 -395.998695 -395.990933 -395.989989 -396.030912 28.012 -1439.213227 -1447.673303 -1455.970855 -1338.434026 5581 gdb_5582 CNc1cc[nH]c1O 3.28712 1.852970 1.262710 0.3097 67.39 -0.1765 0.0628 0.2393 952.9441 0.131982 -379.939492 -379.931645 -379.930701 -379.971645 29.403 -1550.666983 -1559.962901 -1568.853449 -1443.470248 5582 gdb_5583 CNc1c([nH]cn1)O 3.30644 1.913880 1.292510 1.6260 63.54 -0.1943 0.0442 0.2386 922.1396 0.120831 -396.002866 -395.995276 -395.994332 -396.034879 27.934 -1441.830567 -1450.398575 -1458.696126 -1340.923355 5583 gdb_5584 CNc1ccoc1O 3.41611 1.817310 1.224910 0.7847 64.32 -0.1796 0.0305 0.2101 953.4749 0.118963 -399.807066 -399.799175 -399.798231 -399.839720 28.494 -1479.839414 -1488.219170 -1496.516721 -1379.694626 5584 gdb_5585 Cc1c(cc[nH]1)OC 3.24809 1.886830 1.211730 1.2720 72.61 -0.1754 0.0489 0.2243 991.1532 0.142241 -363.890356 -363.881952 -363.881008 -363.923644 30.192 -1668.437872 -1678.273448 -1687.756992 -1555.575986 5585 gdb_5586 Cc1c(nc[nH]1)OC 3.35167 1.930450 1.244020 2.5846 68.68 -0.1861 0.0339 0.2200 959.0194 0.131188 -379.957740 -379.949612 -379.948668 -379.990671 28.670 -1562.117767 -1571.237355 -1580.127903 -1455.409234 5586 gdb_5587 Cc1c(cco1)OC 3.36573 1.865560 1.218700 1.4675 68.65 -0.1922 0.0243 0.2165 973.6386 0.129865 -383.759698 -383.751646 -383.750701 -383.792686 28.625 -1598.719740 -1607.887646 -1616.777566 -1492.407165 5587 gdb_5588 Cc1c(nco1)OC 3.48558 1.902910 1.250210 0.3228 64.76 -0.2047 0.0071 0.2118 942.5291 0.118715 -399.827892 -399.820019 -399.819075 -399.860749 27.284 -1492.907917 -1501.298967 -1509.596519 -1392.890512 5588 gdb_5589 COc1cc[nH]c1N 3.32763 1.885610 1.220670 0.2293 67.96 -0.1776 0.0536 0.2312 964.0583 0.131622 -379.934642 -379.926472 -379.925527 -379.967377 29.679 -1547.623564 -1556.716797 -1565.606717 -1440.792039 5589 gdb_5590 COc1c([nH]cn1)N 3.43723 1.926690 1.252540 1.6364 63.98 -0.1888 0.0380 0.2268 932.2324 0.120424 -396.001527 -395.993552 -395.992608 -396.034231 28.234 -1440.990332 -1449.316749 -1457.614301 -1340.516729 5590 gdb_5591 COc1ccoc1N 3.35320 1.902480 1.279650 0.7926 64.53 -0.1809 0.0345 0.2154 927.8844 0.118897 -399.803698 -399.795793 -399.794849 -399.836366 28.419 -1477.725964 -1486.096934 -1494.394486 -1377.589960 5591 gdb_5592 COc1c(ocn1)N 3.57759 1.904390 1.261220 1.1685 60.80 -0.2069 0.0066 0.2135 915.8902 0.107684 -415.870580 -415.862893 -415.861949 -415.902969 27.087 -1371.090850 -1378.709437 -1386.413992 -1277.157145 5592 gdb_5593 COc1cc[nH]c1O 3.30980 1.913770 1.275650 1.0151 63.66 -0.1754 0.0588 0.2342 926.3273 0.118770 -399.811232 -399.803246 -399.802302 -399.843777 29.064 -1482.453617 -1490.773759 -1499.071310 -1382.240430 5593 gdb_5594 COc1c([nH]cn1)O 3.51517 1.929480 1.255550 1.4819 60.28 -0.1761 0.0412 0.2173 910.9478 0.107507 -415.876406 -415.868490 -415.867545 -415.909689 27.776 -1374.746717 -1382.221604 -1389.925532 -1281.374006 5594 gdb_5595 c1c[nH]c(c1CO)N 3.47564 1.832310 1.263710 1.7468 67.86 -0.1803 0.0477 0.2280 934.8397 0.132729 -379.947449 -379.939700 -379.938756 -379.979310 29.432 -1555.660072 -1565.017486 -1573.908034 -1448.280104 5595 gdb_5596 c1coc(c1CO)N 3.56829 1.848570 1.278170 1.5707 64.04 -0.1829 0.0330 0.2159 912.3303 0.120148 -399.818967 -399.811500 -399.810556 -399.850600 28.205 -1487.307399 -1495.953218 -1504.250770 -1386.521924 5596 gdb_5597 c1nc(c(o1)N)CO 3.55861 1.913750 1.297800 2.3705 60.07 -0.1997 0.0169 0.2167 885.0096 0.108767 -415.880932 -415.873645 -415.872701 -415.912534 26.931 -1377.586823 -1385.456413 -1393.160969 -1283.159269 5597 gdb_5598 [NH3+]CC1=C([O-])OC=C1 3.78279 1.879350 1.293660 3.6986 63.40 -0.1840 0.0420 0.2260 902.0948 0.120982 -399.822662 -399.815644 -399.814700 -399.853840 26.812 -1489.626045 -1498.553615 -1506.851167 -1388.555053 5598 gdb_5599 [NH3+]CC1=C([O-])OC=N1 3.89813 1.279170 0.968030 0.1621 63.55 -0.2595 -0.0786 0.1809 1151.7201 0.104556 -415.893377 -415.884307 -415.883363 -415.927856 30.608 -1385.396172 -1392.146914 -1399.851470 -1292.773962 5599 gdb_5600 c1c[nH]c(c1CO)O 3.68772 1.862470 1.282410 1.3493 63.37 -0.1795 0.0546 0.2341 903.8309 0.120620 -399.828996 -399.821712 -399.820768 -399.860353 27.951 -1493.600687 -1502.361340 -1510.658892 -1392.642019 5600 gdb_5601 c1[nH]c(c(n1)CO)O 3.67577 1.933240 1.305920 2.1287 59.31 -0.1959 0.0419 0.2379 874.4866 0.109269 -415.888941 -415.881873 -415.880929 -415.920235 26.581 -1382.612543 -1390.619557 -1398.324113 -1287.991715 5601 gdb_5602 CCc1cccn1C 3.22115 1.826700 1.284280 2.0015 78.83 -0.1913 0.0473 0.2386 1001.2727 0.166274 -327.969196 -327.960695 -327.959751 -328.002910 30.888 -1854.243914 -1865.796355 -1876.465891 -1728.534409 5602 gdb_5603 CCc1cncn1C 3.27473 1.829010 1.290820 3.9891 74.12 -0.2110 0.0346 0.2456 980.1498 0.155304 -344.029734 -344.021548 -344.020603 -344.062641 29.449 -1743.627883 -1754.488809 -1764.564721 -1623.789352 5603 gdb_5604 CCc1nccn1C 3.22601 1.897160 1.316720 3.6616 74.15 -0.2107 0.0343 0.2450 968.6837 0.155135 -344.031514 -344.023281 -344.022336 -344.064576 29.575 -1744.744849 -1755.576282 -1765.652194 -1625.003581 5604 gdb_5605 Cn1cccc1CO 3.31348 1.829980 1.196570 3.3125 71.46 -0.1908 0.0507 0.2415 985.5691 0.142315 -363.886164 -363.877657 -363.876713 -363.920573 29.753 -1665.807354 -1675.578297 -1685.061840 -1553.648906 5605 gdb_5606 Cn1ccnc1CO 3.41635 1.920050 1.328480 2.6846 67.19 -0.2196 0.0174 0.2370 912.7328 0.132303 -379.954128 -379.946400 -379.945456 -379.986314 27.969 -1559.851205 -1569.221796 -1578.112344 -1452.675177 5606 gdb_5607 Cn1cncc1CO 3.35871 1.836370 1.205210 5.2977 66.95 -0.2105 0.0368 0.2473 964.2542 0.131330 -379.946094 -379.937900 -379.936956 -379.979736 28.330 -1554.809797 -1563.887970 -1572.778517 -1448.547423 5607 gdb_5608 CNc1cccn1C 3.29711 1.907670 1.315520 1.5191 75.57 -0.1855 0.0503 0.2359 962.6239 0.155153 -344.007864 -343.999540 -343.998596 -344.040884 30.283 -1729.904261 -1740.678591 -1750.755130 -1610.136638 5608 gdb_5609 Cn1cccc1OC 3.33917 1.978060 1.262120 1.3971 71.71 -0.1776 0.0607 0.2383 959.0704 0.142476 -363.885041 -363.876753 -363.875809 -363.918384 29.483 -1665.102662 -1675.011029 -1684.494572 -1552.275288 5609 gdb_5610 Cn1cncc1OC 3.37807 1.989370 1.272180 3.4414 67.21 -0.1968 0.0464 0.2432 937.1454 0.131423 -379.944153 -379.936124 -379.935180 -379.977100 28.012 -1553.591802 -1562.773514 -1571.664061 -1446.893309 5610 gdb_5611 Cn1ccnc1OC 3.40788 2.035930 1.295340 2.4227 67.33 -0.1974 0.0480 0.2454 927.8295 0.131450 -379.953566 -379.945471 -379.944526 -379.986762 28.072 -1559.498544 -1568.638841 -1577.528761 -1452.956301 5611 gdb_5612 Cc1c[nH]cc1CO 3.14715 1.780020 1.153220 0.3657 70.99 -0.1938 0.0580 0.2518 1015.7961 0.142480 -363.895693 -363.887232 -363.886288 -363.929140 30.504 -1671.786887 -1681.586696 -1691.070239 -1559.024775 5612 gdb_5613 Cc1cocc1CO 3.17427 1.781190 1.157350 2.3398 66.56 -0.2123 0.0309 0.2432 999.2266 0.130214 -383.763905 -383.755812 -383.754867 -383.796797 28.934 -1601.359670 -1610.501849 -1619.391769 -1494.986854 5613 gdb_5614 CCc1c[nH]cc1C 3.03373 1.785090 1.231510 1.6509 78.25 -0.1952 0.0540 0.2491 1032.0686 0.166172 -327.976159 -327.967592 -327.966648 -328.009275 31.728 -1858.613260 -1870.124285 -1880.793820 -1732.528504 5614 gdb_5615 CCc1c[nH]cc1N 3.14370 1.787480 1.242400 1.7951 74.86 -0.1749 0.0565 0.2314 1004.1420 0.155158 -344.019692 -344.011179 -344.010235 -344.052477 31.768 -1737.326437 -1747.982168 -1758.058707 -1617.411350 5615 gdb_5616 CCc1c[nH]cc1O 3.22324 1.801150 1.258730 1.7779 70.71 -0.1857 0.0514 0.2371 977.1447 0.142585 -363.897880 -363.889565 -363.888621 -363.930582 30.793 -1673.159250 -1683.050674 -1692.534218 -1559.929643 5616 gdb_5617 CCc1cocc1C 3.06529 1.786300 1.234530 1.0165 73.66 -0.2134 0.0281 0.2414 1014.5941 0.153886 -347.844986 -347.836741 -347.835797 -347.877852 30.158 -1788.571960 -1799.396490 -1809.473030 -1669.067891 5617 gdb_5618 CCc1cocc1N 3.17806 1.789970 1.247550 1.7256 70.38 -0.1933 0.0323 0.2256 985.8758 0.143018 -363.888911 -363.880820 -363.879876 -363.921392 30.036 -1667.531121 -1677.563108 -1687.046651 -1554.162835 5618 gdb_5619 Cc1c[nH]cc1NC 3.13039 1.849090 1.182390 1.2880 75.64 -0.1693 0.0610 0.2304 1024.5055 0.154757 -344.014583 -344.006057 -344.005113 -344.047285 31.566 -1734.120494 -1744.768067 -1754.844606 -1614.153323 5619 gdb_5620 CNc1c[nH]cc1N 3.19551 1.855190 1.191700 1.7949 71.67 -0.1724 0.0601 0.2325 995.9565 0.143834 -360.056066 -360.047631 -360.046687 -360.088826 31.217 -1611.547278 -1621.362774 -1630.846318 -1497.993877 5620 gdb_5621 CNc1c[nH]cc1O 3.23926 1.869940 1.270500 2.8742 67.36 -0.1840 0.0461 0.2300 948.6135 0.131997 -379.935599 -379.927678 -379.926734 -379.968181 29.468 -1548.224090 -1557.473573 -1566.364120 -1441.296557 5621 gdb_5622 Cc1cocc1NC 3.15527 1.850780 1.186360 1.8544 71.12 -0.1880 0.0364 0.2244 1007.8373 0.142623 -363.884164 -363.876046 -363.875102 -363.916573 29.854 -1664.552336 -1674.567380 -1684.050923 -1551.138870 5622 gdb_5623 CNc1cocc1N 3.24116 1.873910 1.202100 1.7551 67.63 -0.1879 0.0418 0.2297 974.4859 0.132060 -379.928422 -379.920556 -379.919612 -379.960505 29.358 -1543.720458 -1553.004454 -1561.895001 -1436.479798 5623 gdb_5624 Cc1c[nH]cc1OC 3.15138 1.923690 1.212660 2.2277 71.61 -0.1867 0.0561 0.2428 989.7543 0.142317 -363.889676 -363.881315 -363.880371 -363.922436 30.359 -1668.011166 -1677.873725 -1687.357268 -1554.817955 5624 gdb_5625 COc1c[nH]cc1N 3.24222 1.939600 1.225400 2.1387 67.97 -0.1718 0.0583 0.2300 958.1946 0.131155 -379.932234 -379.923796 -379.922852 -379.965001 30.485 -1546.112523 -1555.037583 -1563.928131 -1439.301078 5625 gdb_5626 COc1c[nH]cc1O 3.29768 1.936620 1.229640 2.7542 63.73 -0.1852 0.0555 0.2407 938.0712 0.118765 -399.810616 -399.802493 -399.801549 -399.843085 29.408 -1482.067071 -1490.301245 -1498.598796 -1381.806193 5626 gdb_5627 Cc1cocc1OC 3.17436 1.928570 1.218020 0.9932 67.15 -0.2060 0.0310 0.2369 972.3897 0.130271 -383.758312 -383.750417 -383.749473 -383.790638 28.555 -1597.850012 -1607.116437 -1616.006985 -1491.122026 5627 gdb_5628 COc1cocc1N 3.27012 1.947770 1.232150 1.7571 63.68 -0.1920 0.0364 0.2285 940.0161 0.119374 -399.801386 -399.793633 -399.792689 -399.833397 28.489 -1476.275163 -1484.741515 -1493.039066 -1375.726886 5628 gdb_5629 c1c(c(c[nH]1)N)CO 3.23236 1.791680 1.163640 1.1702 67.49 -0.1760 0.0610 0.2370 985.5229 0.131530 -379.938743 -379.930341 -379.929397 -379.972246 30.449 -1550.196979 -1559.144629 -1568.035177 -1443.847381 5629 gdb_5630 c1c(c(co1)N)CO 3.26108 1.795820 1.168870 2.7751 63.19 -0.1946 0.0353 0.2299 968.0586 0.119372 -399.807343 -399.799394 -399.798450 -399.840040 28.743 -1480.013234 -1488.356594 -1496.654146 -1379.895429 5630 gdb_5631 [NH3+]CC1=COC=C1[O-] 3.68385 1.842490 1.282000 3.7261 63.33 -0.1968 0.0251 0.2220 909.0755 0.121193 -399.815353 -399.808341 -399.807397 -399.846481 26.961 -1485.039582 -1493.970917 -1502.268469 -1383.937214 5631 gdb_5632 c1c(c(c[nH]1)O)CO 3.22748 1.782300 1.179280 3.8301 63.46 -0.1938 0.0436 0.2374 963.3630 0.119425 -399.818632 -399.810646 -399.809702 -399.851193 29.339 -1487.097184 -1495.417325 -1503.714877 -1386.894036 5632 gdb_5633 c1c(c(co1)O)CO 3.30977 1.798450 1.173770 1.8679 59.24 -0.2065 0.0304 0.2369 947.8270 0.106854 -419.684732 -419.677011 -419.676066 -419.717257 27.777 -1415.344667 -1422.942546 -1430.646474 -1321.856494 5633 gdb_5634 CCn1cccc1C 3.06060 1.916050 1.306550 2.0834 78.55 -0.1907 0.0482 0.2389 990.4250 0.166287 -327.972849 -327.964552 -327.963608 -328.005598 30.901 -1856.536205 -1868.216657 -1878.886193 -1730.221153 5634 gdb_5635 CCn1cccc1N 3.16471 1.934800 1.337210 1.6226 74.63 -0.1823 0.0546 0.2368 956.1662 0.155307 -344.018043 -344.009711 -344.008767 -344.051178 30.679 -1736.291675 -1747.060985 -1757.137524 -1616.596216 5635 gdb_5636 CCn1cccc1O 3.30133 1.924500 1.339360 1.2249 70.53 -0.1784 0.0616 0.2400 936.6269 0.142668 -363.897404 -363.889302 -363.888357 -363.930159 29.998 -1672.860555 -1682.885639 -1692.368555 -1559.664207 5636 gdb_5637 CCn1ccnc1C 3.16065 1.916490 1.319940 3.8212 73.85 -0.2099 0.0359 0.2458 967.1907 0.154956 -344.035469 -344.027302 -344.026358 -344.068408 29.636 -1747.226647 -1758.099495 -1768.176035 -1627.408196 5637 gdb_5638 CCn1ccnc1O 3.38015 1.930660 1.353830 2.5439 65.93 -0.1999 0.0505 0.2504 914.7260 0.132039 -379.967010 -379.959351 -379.958407 -379.999509 28.137 -1567.934775 -1577.348666 -1586.239213 -1460.955159 5638 gdb_5639 CCn1cncc1C 3.11737 1.917970 1.313910 4.1150 73.83 -0.2100 0.0355 0.2455 969.0236 0.155161 -344.033343 -344.025221 -344.024276 -344.066095 29.499 -1745.892563 -1756.793649 -1766.869561 -1625.956768 5639 gdb_5640 CCn1cncc1O 3.39098 1.925810 1.347330 3.3083 66.16 -0.1980 0.0463 0.2443 914.1388 0.131641 -379.956223 -379.948396 -379.947452 -379.988634 28.467 -1561.165836 -1570.474304 -1579.364852 -1454.130998 5640 gdb_5641 CCn1cc[nH]c1=O 3.40831 1.898170 1.333690 3.4450 66.31 -0.1896 0.0406 0.2302 923.5031 0.131805 -379.984466 -379.976692 -379.975748 -380.017267 28.359 -1578.888573 -1588.230299 -1597.120847 -1472.098463 5641 gdb_5642 CCN1C=COC1=N 3.50457 1.900050 1.357080 3.0509 67.36 -0.1882 0.0309 0.2191 914.2726 0.131212 -379.946247 -379.938572 -379.937628 -379.978956 28.130 -1554.905806 -1564.309656 -1573.200204 -1448.057966 5642 gdb_5643 CCn1ccoc1=O 3.50147 1.890410 1.342330 4.6060 62.36 -0.2131 0.0227 0.2358 906.3867 0.119457 -399.855468 -399.848035 -399.847091 -399.888093 26.753 -1510.212105 -1518.879259 -1527.176811 -1410.049119 5643 gdb_5644 c1c2c(c[nH]1)C=CC2 5.07212 2.070830 1.483870 1.7230 74.63 -0.1874 0.0130 0.2005 806.8925 0.122616 -325.569873 -325.563952 -325.563008 -325.599488 24.344 -1604.350378 -1613.967581 -1622.265132 -1502.810636 5644 gdb_5645 c1c2c(co1)C=CC2 5.16811 2.070960 1.492050 1.1442 69.98 -0.2066 -0.0065 0.2001 788.8542 0.110294 -345.436517 -345.430916 -345.429971 -345.465974 22.750 -1532.939226 -1541.868679 -1549.572607 -1438.037902 5645 gdb_5646 c1c2c(c[nH]1)nc[nH]2 5.42000 2.209360 1.569560 3.5581 66.03 -0.1820 0.0161 0.1981 739.6805 0.100057 -357.683451 -357.677689 -357.676745 -357.712892 23.123 -1378.413252 -1386.351869 -1393.463428 -1289.519072 5646 gdb_5647 c1c2c(c[nH]1)ocn2 5.49493 2.244360 1.593500 2.8579 61.47 -0.2041 -0.0020 0.2022 718.6025 0.087943 -377.553237 -377.547906 -377.546962 -377.582420 21.312 -1308.973734 -1316.294254 -1322.812817 -1226.655221 5647 gdb_5648 c1c2c(co1)nc[nH]2 5.53283 2.209750 1.579080 3.4901 61.74 -0.1990 -0.0097 0.1893 722.0280 0.087572 -377.547085 -377.541632 -377.540687 -377.576374 21.566 -1305.113298 -1312.357262 -1318.875198 -1222.861301 5648 gdb_5649 c1c2c(co1)ocn2 5.60819 2.245300 1.603370 1.0260 57.28 -0.2225 -0.0272 0.1954 701.1534 0.075427 -397.415251 -397.410230 -397.409286 -397.444275 19.772 -1234.657215 -1241.283711 -1247.209278 -1158.976493 5649 gdb_5650 c1c[nH]c2c1CC=C2 5.04105 2.100010 1.496060 1.4583 75.08 -0.1762 0.0035 0.1797 803.2093 0.122356 -325.568480 -325.562523 -325.561579 -325.598141 24.412 -1603.476258 -1613.070870 -1621.368422 -1501.965382 5650 gdb_5651 c1coc2c1CC=C2 5.11034 2.134460 1.519670 1.0087 70.55 -0.1924 -0.0131 0.1794 781.2602 0.109825 -345.434932 -345.429249 -345.428305 -345.464462 22.957 -1531.944624 -1540.822622 -1548.527177 -1437.089109 5651 gdb_5652 c1[nH]c2c(n1)CC=C2 5.14420 2.159470 1.535350 3.1059 70.11 -0.1912 -0.0070 0.1842 772.7212 0.110963 -341.624969 -341.619236 -341.618292 -341.654507 23.069 -1490.319442 -1499.165437 -1506.869992 -1395.108757 5652 gdb_5653 c1nc2c(o1)C=CC2 5.21099 2.191030 1.557280 1.5811 65.75 -0.2088 -0.0251 0.1837 752.0293 0.098338 -361.491674 -361.486168 -361.485223 -361.521115 21.761 -1418.946569 -1427.046455 -1434.157387 -1330.412579 5653 gdb_5654 c1c[nH]c2c1[nH]cc2 5.25611 2.181070 1.541430 0.0002 70.12 -0.1709 0.0369 0.2078 766.1199 0.111336 -341.631148 -341.625088 -341.624143 -341.660803 24.537 -1494.196820 -1502.837619 -1510.541547 -1399.059553 5654 gdb_5655 c1c[nH]c2c1occ2 5.32847 2.217990 1.566100 2.4236 65.90 -0.1865 0.0173 0.2038 744.2894 0.099139 -361.498103 -361.492469 -361.491524 -361.527511 22.717 -1422.980824 -1431.000389 -1438.111321 -1334.426126 5655 gdb_5656 c1c[nH]c2c1[nH]cn2 5.37227 2.252670 1.587150 1.8271 65.63 -0.1859 0.0229 0.2088 734.6853 0.100279 -357.690778 -357.685074 -357.684130 -357.720199 22.857 -1383.011011 -1390.986023 -1398.097582 -1294.104281 5656 gdb_5657 c1c[nH]c2c1ocn2 5.44656 2.285150 1.609760 1.7223 61.50 -0.2026 0.0002 0.2027 714.2851 0.087839 -377.557247 -377.551846 -377.550902 -377.586527 21.320 -1311.490045 -1318.766639 -1325.285203 -1229.232400 5657 gdb_5658 c1coc2c1[nH]cn2 5.45898 2.293530 1.615000 4.1261 61.38 -0.2027 0.0035 0.2062 712.8901 0.087966 -377.556044 -377.550706 -377.549762 -377.585272 21.141 -1310.735152 -1318.051279 -1324.569843 -1228.444876 5658 gdb_5659 c1[nH]c2c(n1)[nH]cn2 5.49151 2.322520 1.632210 0.0004 61.00 -0.2019 0.0090 0.2108 704.4480 0.089100 -373.747271 -373.741883 -373.740939 -373.776501 21.250 -1269.856705 -1277.140830 -1283.659393 -1187.207495 5659 gdb_5660 c1[nH]c2c(n1)ocn2 5.57876 2.359480 1.658170 2.5917 56.85 -0.2204 -0.0135 0.2069 683.9873 0.076557 -393.611905 -393.606784 -393.605840 -393.641016 19.802 -1197.184261 -1203.747377 -1209.672945 -1121.197941 5660 gdb_5661 c1coc2c1occ2 5.39952 2.253910 1.590140 0.0000 61.77 -0.2031 -0.0023 0.2008 723.0864 0.086763 -381.362751 -381.357477 -381.356533 -381.391967 21.040 -1350.317164 -1357.674080 -1364.192643 -1268.379549 5661 gdb_5662 c1coc2c1ocn2 5.53021 2.326300 1.637490 2.0358 57.36 -0.2207 -0.0192 0.2014 692.8929 0.075394 -397.420100 -397.415030 -397.414085 -397.449210 19.710 -1237.700007 -1244.295754 -1250.220694 -1162.073249 5662 gdb_5663 c1nc2c(o1)nco2 5.66163 2.397460 1.684250 0.0003 52.84 -0.2403 -0.0358 0.2045 663.8171 0.063909 -413.473890 -413.469016 -413.468072 -413.502892 18.438 -1122.849544 -1128.679103 -1134.011674 -1053.532390 5663 gdb_5664 c1c[nH]c2c1C=CC2 5.04375 2.096960 1.494830 2.1382 73.51 -0.1806 0.0120 0.1926 803.7897 0.122426 -325.566552 -325.560589 -325.559645 -325.596248 24.362 -1602.266420 -1611.857268 -1620.154819 -1500.777507 5664 gdb_5665 c1[nH]c2c(n1)C=CC2 5.14020 2.156790 1.533700 3.8345 68.96 -0.1928 0.0023 0.1951 773.6059 0.111088 -341.623467 -341.617731 -341.616787 -341.653046 22.977 -1489.376924 -1498.221036 -1505.925591 -1394.191966 5665 gdb_5666 c1coc2c1C=CC2 5.11750 2.130310 1.518290 0.3907 68.72 -0.1976 -0.0043 0.1933 781.7285 0.109835 -345.432255 -345.426553 -345.425609 -345.461824 22.966 -1530.264783 -1539.130857 -1546.835413 -1435.433740 5666 gdb_5667 c1nc2c(o1)CC=C2 5.21282 2.186670 1.555320 2.0249 64.33 -0.2112 -0.0152 0.1960 752.8581 0.098406 -361.489494 -361.483973 -361.483029 -361.518980 21.730 -1417.578599 -1425.669073 -1432.780632 -1329.072847 5667 gdb_5668 c1c[nH]c2c1cc[nH]2 5.25840 2.178810 1.540510 3.2982 69.10 -0.1761 0.0489 0.2250 767.0148 0.110597 -341.625447 -341.618991 -341.618047 -341.655651 25.074 -1490.619392 -1499.011697 -1506.716252 -1395.826627 5668 gdb_5669 c1c[nH]c2c1nc[nH]2 5.36215 2.241990 1.580970 5.1094 64.92 -0.1877 0.0338 0.2215 737.0968 0.099479 -357.681193 -357.675129 -357.674184 -357.711056 23.473 -1376.996337 -1384.745446 -1391.856378 -1288.366966 5669 gdb_5670 c1c[nH]c2c1cco2 5.33483 2.222770 1.569030 1.3674 64.62 -0.1916 0.0307 0.2223 743.9537 0.098838 -361.495140 -361.489405 -361.488460 -361.524647 22.950 -1421.121515 -1429.077701 -1436.188633 -1332.628941 5670 gdb_5671 c1c[nH]c2c1nco2 5.43705 2.282150 1.607440 3.2796 60.52 -0.2049 0.0111 0.2159 715.4535 0.087395 -377.550678 -377.545130 -377.544186 -377.580110 21.673 -1307.367938 -1314.552289 -1321.070852 -1225.205675 5671 gdb_5672 c1[nH]c2c(n1)nc[nH]2 5.48286 2.312600 1.626550 6.9303 60.72 -0.2022 0.0194 0.2216 706.8191 0.088262 -373.736699 -373.730994 -373.730050 -373.766269 21.920 -1263.222680 -1270.307884 -1276.826448 -1180.786823 5672 gdb_5673 c1coc2c1nc[nH]2 5.43910 2.283410 1.608250 2.8723 60.47 -0.2047 0.0169 0.2215 715.0890 0.087538 -377.548533 -377.543091 -377.542147 -377.577858 21.451 -1306.021932 -1313.272798 -1319.791362 -1223.792525 5673 gdb_5674 c1coc2c1cco2 5.42357 2.268570 1.599520 1.2890 60.16 -0.2089 0.0154 0.2243 721.1878 0.086649 -381.361684 -381.356370 -381.355426 -381.390932 21.154 -1349.647612 -1356.979427 -1363.497991 -1267.730077 5674 gdb_5675 c1coc2c1nco2 5.52469 2.326120 1.636910 0.9277 56.10 -0.2235 -0.0038 0.2197 693.6191 0.075132 -397.414827 -397.409699 -397.408755 -397.443987 19.926 -1234.391152 -1240.950503 -1246.876071 -1158.795770 5675 gdb_5676 c1nc2c(o1)ocn2 5.63394 2.393270 1.679730 2.3240 52.06 -0.2412 -0.0200 0.2211 665.4703 0.063494 -413.467355 -413.462401 -413.461456 -413.496425 18.771 -1118.748773 -1124.528131 -1129.860075 -1049.474290 5676 gdb_5677 c1cc2n(c1)CC=C2 5.09669 2.180530 1.541880 1.8147 75.73 -0.1847 -0.0095 0.1751 785.9229 0.122550 -325.572534 -325.566734 -325.565790 -325.602170 23.542 -1606.020179 -1615.713311 -1624.010862 -1504.493616 5677 gdb_5678 c1c2n(cn1)CC=C2 5.28943 2.179100 1.558350 3.8750 70.57 -0.2032 -0.0213 0.1820 762.9391 0.111501 -341.629269 -341.623701 -341.622757 -341.658777 22.074 -1493.017731 -1501.967264 -1509.671820 -1397.788220 5678 gdb_5679 c1cn2c(n1)C=CC2 5.19044 2.246460 1.583420 3.8467 70.25 -0.2037 -0.0232 0.1805 756.0431 0.111306 -341.631200 -341.625619 -341.624675 -341.660700 22.203 -1494.229451 -1503.170827 -1510.875382 -1398.994920 5679 gdb_5680 c1cc2n(c1)C=CC2 5.09435 2.177280 1.539800 1.5445 74.22 -0.1989 -0.0004 0.1986 787.2227 0.122214 -325.569996 -325.564180 -325.563236 -325.599618 23.747 -1604.427561 -1614.110653 -1622.408204 -1502.892213 5680 gdb_5681 c1cn2c(n1)CC=C2 5.19586 2.242040 1.581480 3.3086 68.91 -0.2137 -0.0133 0.2004 757.0818 0.110850 -341.628479 -341.622858 -341.621914 -341.657986 22.494 -1492.521999 -1501.438274 -1509.142830 -1397.291861 5681 gdb_5682 c1c2n(cn1)C=CC2 5.28887 2.175790 1.556360 3.7663 69.24 -0.2162 -0.0142 0.2020 764.1610 0.111178 -341.626448 -341.620866 -341.619921 -341.655955 22.251 -1491.247528 -1500.188276 -1507.892204 -1396.017390 5682 gdb_5683 c1cn2ccnc2[nH]1 5.43074 2.332110 1.631500 3.4998 64.60 -0.1954 0.0257 0.2211 721.1880 0.099662 -357.687729 -357.682060 -357.681116 -357.717151 22.588 -1381.097736 -1389.094710 -1396.206270 -1292.191633 5683 gdb_5684 c1cn2ccoc2n1 5.51022 2.374820 1.659570 4.1656 60.29 -0.2208 0.0020 0.2228 700.1568 0.087460 -377.552840 -377.547608 -377.546664 -377.581994 20.746 -1308.724613 -1316.107256 -1322.625820 -1226.387902 5684 gdb_5685 c1c[nH]c2c1CCC2 4.55853 1.982020 1.424820 1.7476 74.85 -0.1876 0.0504 0.2380 867.8053 0.146466 -326.773526 -326.767069 -326.766125 -326.803911 25.784 -1731.801848 -1742.859812 -1752.343355 -1617.374327 5685 gdb_5686 c1coc2c1CCC2 4.60866 2.012800 1.443740 0.7860 70.50 -0.2053 0.0249 0.2303 846.2368 0.133980 -346.641032 -346.634821 -346.633877 -346.671367 24.352 -1660.931609 -1671.255387 -1680.145935 -1553.210277 5686 gdb_5687 c1[nH]c2c(n1)CCC2 4.62960 2.036720 1.458270 3.4956 70.44 -0.2039 0.0349 0.2388 837.5649 0.135161 -342.831720 -342.825470 -342.824526 -342.862050 24.421 -1619.714936 -1630.013613 -1638.904161 -1511.630275 5687 gdb_5688 c1nc2c(o1)CCC2 4.67512 2.065460 1.475500 1.8800 66.19 -0.2241 0.0071 0.2312 817.2307 0.122603 -362.699722 -362.693659 -362.692715 -362.730082 23.133 -1549.155941 -1558.683410 -1566.980962 -1447.827670 5688 gdb_5689 c1c[nH]c2c1NCC2 4.71865 2.036050 1.459320 1.9035 71.48 -0.1642 0.0492 0.2134 834.3308 0.135056 -342.807769 -342.801406 -342.800462 -342.837974 25.371 -1604.685468 -1614.913237 -1623.803784 -1496.522369 5689 gdb_5690 c1coc2c1NCC2 4.76632 2.068280 1.478930 1.3702 67.24 -0.1808 0.0239 0.2047 812.8873 0.122659 -362.674443 -362.668387 -362.667443 -362.704517 23.816 -1533.293141 -1542.825003 -1551.122554 -1431.785403 5690 gdb_5691 c1[nH]c2c(n1)NCC2 4.80608 2.099330 1.499300 3.5260 67.16 -0.1746 0.0333 0.2079 802.7028 0.123839 -358.867811 -358.861699 -358.860754 -358.897885 23.914 -1493.758192 -1503.254285 -1511.551209 -1391.890263 5691 gdb_5692 c1nc2c(o1)CCN2 4.85032 2.129520 1.517470 2.1619 62.99 -0.1926 0.0054 0.1981 782.4137 0.111306 -378.734431 -378.728549 -378.727605 -378.764434 22.559 -1422.331980 -1431.083848 -1438.788403 -1327.157062 5692 gdb_5693 c1c[nH]c2c1CCN2 4.68054 2.039360 1.459860 1.5286 71.09 -0.1700 0.0552 0.2252 835.0856 0.134989 -342.808753 -342.802358 -342.801414 -342.839049 25.394 -1605.302936 -1615.510625 -1624.401173 -1497.196941 5693 gdb_5694 c1coc2c1CCN2 4.77697 2.074930 1.481680 1.5175 67.28 -0.1758 0.0367 0.2126 812.4951 0.122559 -362.677774 -362.671658 -362.670714 -362.707919 23.979 -1535.383374 -1544.877585 -1553.175136 -1433.920188 5694 gdb_5695 c1nc2c(o1)NCC2 4.84092 2.130190 1.514600 2.5241 63.24 -0.1918 0.0164 0.2082 783.6682 0.111105 -378.734622 -378.728675 -378.727731 -378.764730 22.765 -1422.451834 -1431.162914 -1438.867469 -1327.342805 5695 gdb_5696 c1c[nH]c2c1CCO2 4.78009 2.078250 1.478230 0.5987 66.78 -0.1708 0.0611 0.2318 812.6976 0.122134 -362.685924 -362.679511 -362.678567 -362.716465 24.729 -1540.497572 -1549.805413 -1558.102964 -1439.282880 5696 gdb_5697 c1[nH]c2c(n1)CCO2 4.84445 2.134460 1.510870 2.4206 62.71 -0.1858 0.0418 0.2275 783.7113 0.110725 -378.740942 -378.734721 -378.733776 -378.771680 23.345 -1426.417691 -1434.956833 -1442.660761 -1331.703992 5697 gdb_5698 c1c[nH]c2c1OCC2 4.77607 2.074470 1.477910 2.9135 67.35 -0.1757 0.0430 0.2187 812.2066 0.122238 -362.683894 -362.677562 -362.676618 -362.714264 24.551 -1539.223729 -1548.582398 -1556.879949 -1437.901733 5698 gdb_5699 c1coc2c1OCC2 4.81756 2.105480 1.495450 0.8704 63.19 -0.1923 0.0178 0.2101 791.7899 0.109772 -382.549320 -382.543257 -382.542313 -382.579705 23.022 -1467.048271 -1475.687187 -1483.391743 -1372.473252 5699 gdb_5700 c1[nH]c2c(n1)OCC2 4.86809 2.142140 1.519790 4.7455 62.98 -0.1883 0.0258 0.2141 780.7420 0.111059 -378.743335 -378.737249 -378.736305 -378.773628 23.039 -1427.919320 -1436.543176 -1444.247732 -1332.926380 5700 gdb_5701 c1nc2c(o1)CCO2 4.90592 2.171410 1.536120 2.8712 58.91 -0.2065 -0.0021 0.2045 761.3428 0.098458 -398.608563 -398.602658 -398.601714 -398.639002 21.714 -1355.619615 -1363.468498 -1370.580057 -1267.455856 5701 gdb_5702 c1coc2c1CCO2 4.84133 2.118520 1.502650 2.0086 62.67 -0.1871 0.0343 0.2214 790.3707 0.109773 -382.553606 -382.547465 -382.546521 -382.584274 23.129 -1469.737775 -1478.327745 -1486.032301 -1375.340341 5702 gdb_5703 c1nc2c(o1)OCC2 4.89945 2.173600 1.534600 1.7415 58.73 -0.2038 0.0127 0.2165 762.2774 0.098228 -398.608832 -398.602825 -398.601881 -398.639818 21.954 -1355.788415 -1363.573292 -1370.684851 -1267.967903 5703 gdb_5704 c1nc2c(o1)CNC2 4.87527 2.080720 1.489830 1.7993 62.59 -0.2194 0.0020 0.2214 790.7927 0.111012 -378.730430 -378.724310 -378.723366 -378.761172 22.646 -1419.821316 -1428.423837 -1436.128393 -1325.110128 5704 gdb_5705 c1c[nH]c2c1OCO2 5.05115 2.171840 1.542830 1.9521 59.51 -0.1711 0.0434 0.2144 755.5589 0.097938 -398.591428 -398.585338 -398.584394 -398.621443 23.398 -1344.867249 -1352.600042 -1359.711602 -1256.437425 5705 gdb_5706 c1coc2c1OCO2 5.10998 2.209800 1.565700 0.7398 55.49 -0.1858 0.0180 0.2037 734.6389 0.085442 -418.455452 -418.449636 -418.448691 -418.485382 21.911 -1271.812023 -1278.828201 -1285.346137 -1190.066426 5706 gdb_5707 c1[nH]c2c(n1)OCO2 5.14020 2.239120 1.583570 3.6108 55.37 -0.1829 0.0244 0.2073 725.7795 0.086527 -414.646401 -414.640527 -414.639582 -414.676340 22.028 -1230.759130 -1237.738285 -1244.256221 -1148.658990 5707 gdb_5708 c1nc2c(o1)OCO2 5.19241 2.276580 1.605710 1.6025 51.59 -0.1996 -0.0050 0.1946 705.6999 0.073847 -434.509703 -434.504034 -434.503090 -434.539600 20.761 -1157.250843 -1163.470084 -1169.395652 -1081.861912 5708 gdb_5709 c1c[nH]c2c1COC2 4.89387 1.993600 1.442170 2.7315 67.42 -0.1991 0.0411 0.2401 822.2255 0.122197 -362.684717 -362.678336 -362.677391 -362.715354 24.257 -1539.740169 -1549.068090 -1557.365014 -1438.585718 5709 gdb_5710 c1[nH]c2c(n1)COC2 4.98397 2.048690 1.478880 3.8472 63.25 -0.2152 0.0242 0.2393 791.6592 0.110862 -378.740848 -378.734716 -378.733772 -378.771284 22.896 -1426.358705 -1434.953696 -1442.658251 -1331.455499 5710 gdb_5711 c1coc2c1COC2 4.95607 2.025130 1.464130 1.4358 63.27 -0.2170 0.0138 0.2308 800.1599 0.109712 -382.550085 -382.544008 -382.543064 -382.580479 22.819 -1467.528315 -1476.158447 -1483.863002 -1372.958944 5711 gdb_5712 c1nc2c(o1)COC2 5.04304 2.077650 1.499230 1.3613 59.17 -0.2348 -0.0055 0.2293 770.8476 0.098295 -398.606351 -398.600467 -398.599523 -398.636603 21.612 -1354.231565 -1362.093626 -1369.205185 -1265.950462 5712 gdb_5713 c1c2c(c[nH]1)CCC2 4.60286 1.953530 1.419860 1.4950 74.65 -0.1960 0.0456 0.2416 869.3886 0.146502 -326.774105 -326.767717 -326.766773 -326.804326 25.858 -1732.165176 -1743.266438 -1752.749981 -1617.634743 5713 gdb_5714 c1c2c(c[nH]1)NCC2 4.77131 2.004810 1.450800 1.4716 71.36 -0.1704 0.0509 0.2213 837.2971 0.134957 -342.811365 -342.804962 -342.804018 -342.841539 25.673 -1606.941990 -1617.144659 -1626.035206 -1498.759438 5714 gdb_5715 c1c2c(c[nH]1)OCC2 4.83676 2.042070 1.468210 1.9328 67.19 -0.1852 0.0448 0.2300 815.4200 0.122293 -362.688040 -362.681722 -362.680778 -362.718346 24.678 -1541.825381 -1551.192835 -1559.490387 -1440.463225 5715 gdb_5716 c1c2c(co1)CCC2 4.68150 1.953060 1.428280 1.2248 70.01 -0.2140 0.0203 0.2343 850.6709 0.134099 -346.641374 -346.635287 -346.634343 -346.671450 24.351 -1661.146217 -1671.547807 -1680.438354 -1553.262360 5716 gdb_5717 c1c2c(co1)NCC2 4.86320 2.003740 1.458850 1.9832 66.93 -0.1900 0.0278 0.2178 818.9595 0.122762 -362.679545 -362.673547 -362.672603 -362.709469 23.992 -1536.494692 -1546.062949 -1554.360501 -1434.892827 5717 gdb_5718 c1c2c(co1)OCC2 4.92758 2.040780 1.475360 2.0987 62.88 -0.2061 0.0200 0.2261 797.6458 0.110086 -382.554776 -382.548852 -382.547908 -382.584890 22.949 -1470.471960 -1479.198100 -1486.902656 -1375.726886 5718 gdb_5719 c1c2c(c[nH]1)OCO2 5.11329 2.133060 1.526980 1.7279 59.79 -0.1928 0.0429 0.2357 760.2548 0.098158 -398.599994 -398.593919 -398.592975 -398.630022 23.318 -1350.242491 -1357.984697 -1365.096256 -1261.820825 5719 gdb_5720 c1c2c(co1)OCO2 5.21850 2.130760 1.532490 1.1211 55.69 -0.2199 0.0224 0.2423 743.4522 0.085962 -418.466457 -418.460767 -418.459822 -418.496387 21.549 -1278.717760 -1285.813004 -1292.330940 -1196.972162 5720 gdb_5721 c1c2c(c[nH]1)COC2 4.94170 1.964070 1.430980 3.3571 67.31 -0.2081 0.0358 0.2439 825.5561 0.122156 -362.687351 -362.680898 -362.679954 -362.718831 24.292 -1541.393027 -1550.675768 -1558.973319 -1440.767567 5721 gdb_5722 c1c2c(co1)COC2 5.03839 1.962450 1.440250 0.6859 62.83 -0.2269 0.0094 0.2363 806.8600 0.109837 -382.552788 -382.546734 -382.545790 -382.583305 22.796 -1469.224472 -1477.869036 -1485.573592 -1374.732284 5722 gdb_5723 c1cc2n(c1)CCC2 4.63723 2.054820 1.474750 2.1730 74.86 -0.1915 0.0525 0.2440 847.0323 0.146537 -326.777356 -326.771076 -326.770132 -326.807616 25.051 -1734.205208 -1745.374240 -1754.857784 -1619.699248 5723 gdb_5724 c1cc2n(c1)CCN2 4.76741 2.110020 1.505910 2.7455 71.10 -0.1768 0.0542 0.2311 816.4347 0.134968 -342.813080 -342.806828 -342.805883 -342.843352 24.694 -1608.018168 -1618.315591 -1627.205511 -1499.897112 5724 gdb_5725 c1cc2n(c1)CCO2 4.86451 2.151560 1.528880 2.9176 67.10 -0.1811 0.0515 0.2326 793.3102 0.122294 -362.689234 -362.683111 -362.682167 -362.719442 23.795 -1542.574627 -1552.064445 -1560.361997 -1441.150975 5725 gdb_5726 c1cn2c(n1)CCC2 4.71135 2.112760 1.509670 3.8377 70.03 -0.2107 0.0405 0.2512 817.5290 0.135316 -342.837633 -342.831537 -342.830593 -342.867819 23.760 -1623.425396 -1633.820710 -1642.711258 -1515.250375 5726 gdb_5727 c1cn2c(n1)OCC2 4.95547 2.220700 1.570170 4.9028 62.18 -0.2027 0.0402 0.2429 763.4547 0.111194 -378.751479 -378.745556 -378.744612 -378.781634 22.355 -1433.029753 -1441.755893 -1449.460449 -1337.950217 5727 gdb_5728 c1c2n(cn1)CCC2 4.79124 2.052470 1.489850 4.2875 69.94 -0.2110 0.0390 0.2500 823.7298 0.135528 -342.834686 -342.828633 -342.827689 -342.864828 23.611 -1621.576127 -1631.998424 -1640.888972 -1513.373495 5728 gdb_5729 c1c2n(cn1)CCO2 5.03772 2.146820 1.543160 4.7956 62.62 -0.2005 0.0355 0.2360 770.9926 0.111232 -378.744723 -378.738841 -378.737896 -378.774802 22.316 -1428.790302 -1437.542170 -1445.246098 -1333.663075 5729 gdb_5730 N=C1OC=C2CCN12 4.08569 2.227780 1.484720 3.8229 65.35 -0.1917 0.0233 0.2150 801.4907 0.109253 -378.702383 -378.696072 -378.695128 -378.732869 24.132 -1402.221571 -1410.704238 -1418.408793 -1307.349741 5730 gdb_5731 c1c2n(c(=O)[nH]1)CC2 4.03200 2.191850 1.446680 4.2372 64.27 -0.1864 0.0414 0.2278 811.3290 0.109637 -378.740893 -378.734218 -378.733274 -378.772787 24.496 -1426.386943 -1434.641196 -1442.345752 -1332.398645 5731 gdb_5732 c1c2n(c(=O)o1)CC2 4.14064 2.202370 1.466470 5.5337 60.25 -0.2101 0.0210 0.2312 791.0260 0.097300 -398.610750 -398.604489 -398.603545 -398.641918 22.955 -1356.991978 -1364.617467 -1371.729026 -1269.285672 5732 gdb_5733 Cc1ccn2c1CC2 3.80096 2.045530 1.364090 1.8837 76.92 -0.1918 0.0584 0.2502 909.9837 0.143786 -326.734122 -326.726700 -326.725755 -326.766628 27.185 -1707.075484 -1717.527901 -1727.010817 -1593.978909 5733 gdb_5734 Cc1c2n(cn1)CC2 4.03210 2.031720 1.386360 3.7455 72.56 -0.2067 0.0442 0.2508 884.6462 0.132692 -342.793927 -342.786854 -342.785910 -342.825590 25.827 -1595.999488 -1605.781726 -1614.672273 -1488.751297 5734 gdb_5735 c1cn2c(c1N)CC2 3.88315 2.073870 1.382170 1.5633 73.47 -0.1696 0.0535 0.2231 875.8369 0.133094 -342.776524 -342.769355 -342.768411 -342.808130 26.939 -1585.078949 -1594.800946 -1603.691493 -1477.794990 5735 gdb_5736 c1nc(c2n1CC2)N 4.16177 2.047840 1.400020 3.3285 69.26 -0.1792 0.0442 0.2234 852.7997 0.122141 -358.840226 -358.833431 -358.832487 -358.871273 25.470 -1476.448356 -1485.515861 -1493.813412 -1375.190994 5736 gdb_5737 c1cn2c(c1O)CC2 3.93917 2.069560 1.380630 1.4328 69.19 -0.1808 0.0544 0.2351 857.1815 0.120425 -362.654437 -362.647394 -362.646450 -362.686960 26.065 -1520.739196 -1529.651706 -1537.949258 -1420.768227 5737 gdb_5738 c1nc(c2n1CC2)O 4.22812 2.054760 1.407490 3.0721 64.94 -0.1923 0.0381 0.2303 830.5322 0.109916 -378.720911 -378.714506 -378.713561 -378.751532 24.231 -1413.848058 -1422.271739 -1429.975667 -1319.060941 5738 gdb_5739 Cc1ccc2n1CC2 3.71512 2.132920 1.390600 2.0193 76.98 -0.1869 0.0563 0.2432 895.0999 0.143883 -326.736512 -326.729195 -326.728251 -326.768510 27.069 -1708.575230 -1719.093536 -1728.577079 -1595.159881 5739 gdb_5740 c1cc(n2c1CC2)N 3.78676 2.167150 1.413250 1.5784 73.19 -0.1717 0.0576 0.2292 861.4064 0.133153 -342.779527 -342.772415 -342.771470 -342.810991 26.753 -1586.963358 -1596.721123 -1605.611043 -1479.590293 5740 gdb_5741 c1cc(n2c1CC2)O 3.83626 2.180690 1.419770 0.8806 68.84 -0.1755 0.0612 0.2367 839.2757 0.120590 -362.657494 -362.650607 -362.649663 -362.688691 25.930 -1522.657491 -1531.667893 -1539.965444 -1421.854445 5741 gdb_5742 c1c(n2c(n1)CC2)O 3.98475 2.182580 1.439350 2.7631 64.23 -0.1941 0.0481 0.2422 816.2041 0.109233 -378.714755 -378.708059 -378.707115 -378.745943 24.672 -1409.985113 -1418.226188 -1425.930744 -1315.553793 5742 gdb_5743 c1c2n(c(n1)O)CC2 4.10328 2.154420 1.438500 2.6559 64.35 -0.1957 0.0585 0.2542 816.2603 0.109978 -378.723978 -378.717550 -378.716606 -378.754766 24.150 -1415.772628 -1424.181876 -1431.886432 -1321.090305 5743 gdb_5744 CC1CC2=CC=CN12 4.67824 1.828610 1.413060 2.2364 75.73 -0.1943 0.0549 0.2493 895.5697 0.144192 -326.735993 -326.729042 -326.728098 -326.767288 26.810 -1708.249553 -1718.997527 -1728.481071 -1594.393065 5744 gdb_5745 CC1CC2=CN=CN12 4.79633 1.830830 1.431560 4.2829 71.10 -0.2134 0.0425 0.2560 870.7830 0.133150 -342.792718 -342.786031 -342.785087 -342.823667 25.375 -1595.240830 -1605.265286 -1614.155833 -1487.544597 5745 gdb_5746 CC1CC2=NC=CN12 4.83445 1.846930 1.437480 3.9941 70.86 -0.2137 0.0427 0.2564 868.9411 0.132853 -342.794216 -342.787452 -342.786508 -342.825408 25.568 -1596.180838 -1606.156976 -1615.047524 -1488.637091 5746 gdb_5747 CC1CN2C=CC=C12 4.74351 1.779070 1.397740 2.0430 75.97 -0.1953 0.0540 0.2493 905.9787 0.144342 -326.732943 -326.725944 -326.724999 -326.764333 26.739 -1706.335650 -1717.053504 -1726.536420 -1592.538776 5747 gdb_5748 CC1CN2C=CN=C12 4.76014 1.844280 1.439690 3.6513 71.08 -0.2144 0.0422 0.2566 872.1266 0.133005 -342.791166 -342.784336 -342.783392 -342.822500 25.497 -1594.266936 -1604.201658 -1613.092206 -1486.812294 5748 gdb_5749 CC1CN2C=NC=C12 4.89414 1.777340 1.409360 4.1007 71.34 -0.2146 0.0407 0.2553 882.7080 0.133301 -342.789618 -342.782898 -342.781954 -342.820609 25.311 -1593.295552 -1603.299300 -1612.189848 -1485.625675 5749 gdb_5750 OC1CN2C=CC=C12 4.93564 1.778270 1.393670 1.4728 68.91 -0.2081 0.0342 0.2422 861.0618 0.121047 -362.657305 -362.650705 -362.649760 -362.688177 25.322 -1522.538892 -1531.729389 -1540.026313 -1421.531906 5750 gdb_5751 OC1CN2C=CN=C12 4.99484 1.832250 1.428510 3.4715 64.12 -0.2262 0.0205 0.2467 830.6101 0.109592 -378.713593 -378.707141 -378.706196 -378.744402 24.153 -1409.255947 -1417.650135 -1425.354063 -1314.586802 5751 gdb_5752 OC1CN2C=NC=C12 5.08440 1.778380 1.405830 2.8576 64.19 -0.2271 0.0235 0.2506 837.8241 0.109882 -378.713001 -378.706624 -378.705679 -378.743680 23.961 -1408.884462 -1417.325713 -1425.029641 -1314.133740 5752 gdb_5753 C1C2C1C1=CC=CN21 5.27197 2.117130 1.763980 1.8230 71.44 -0.1987 0.0218 0.2205 748.0764 0.121780 -325.492258 -325.486594 -325.485649 -325.521764 23.277 -1555.646267 -1565.424739 -1573.721663 -1454.038127 5753 gdb_5754 C1C2C1C1=CN=CN21 5.67033 2.065240 1.733970 3.9886 67.08 -0.2166 0.0144 0.2309 736.7453 0.110426 -341.547911 -341.542368 -341.541424 -341.577471 22.079 -1441.964854 -1450.930075 -1458.634630 -1346.767973 5754 gdb_5755 C1C2C1C1=NC=CN21 5.37230 2.182840 1.824380 3.4814 66.34 -0.2185 0.0060 0.2246 717.1098 0.110351 -341.549408 -341.543922 -341.542978 -341.578812 22.055 -1442.904235 -1451.905224 -1459.609779 -1347.609463 5755 gdb_5756 c1cc([nH]c1)C2CC2 5.69187 1.422890 1.217180 1.8349 75.12 -0.1941 0.0446 0.2388 999.6328 0.144735 -326.750663 -326.743599 -326.742655 -326.782585 27.217 -1717.455110 -1728.132176 -1737.615719 -1603.992070 5756 gdb_5757 c1cc(oc1)C2CC2 5.89958 1.463850 1.292670 0.4695 72.51 -0.2036 0.0218 0.2254 954.3808 0.132167 -346.622079 -346.615320 -346.614375 -346.653430 25.897 -1649.038431 -1659.018334 -1667.908254 -1541.954648 5757 gdb_5758 c1c([nH]cn1)C2CC2 5.89544 1.421200 1.227080 3.7549 70.65 -0.2139 0.0312 0.2451 976.1210 0.133571 -342.810008 -342.803178 -342.802234 -342.841728 25.761 -1606.090460 -1616.025183 -1624.915730 -1498.878038 5758 gdb_5759 c1c(ocn1)C2CC2 6.15020 1.456050 1.298050 2.2922 68.09 -0.2243 0.0057 0.2300 933.1164 0.120937 -362.682535 -362.675961 -362.675017 -362.713812 24.556 -1538.370944 -1547.577756 -1555.875308 -1437.618099 5759 gdb_5760 c1cnc([nH]1)C2CC2 6.00521 1.445020 1.282320 3.2875 71.89 -0.2058 0.0375 0.2433 958.1749 0.133400 -342.814524 -342.807684 -342.806739 -342.846302 25.939 -1608.924291 -1618.852738 -1627.742658 -1501.748264 5760 gdb_5761 c1coc(n1)C2CC2 6.12692 1.462830 1.301730 1.1129 68.01 -0.2258 0.0101 0.2359 935.5998 0.120854 -362.685160 -362.678548 -362.677604 -362.716769 24.613 -1540.018155 -1549.201122 -1557.498673 -1439.473643 5761 gdb_5762 c1cc([nH]c1)N2CC2 5.88905 1.510220 1.284090 1.7436 72.30 -0.1812 0.0516 0.2328 942.5965 0.132812 -342.784262 -342.777358 -342.776414 -342.815749 26.485 -1589.934614 -1599.822900 -1608.713448 -1482.575981 5762 gdb_5763 c1cc(oc1)N2CC2 6.05190 1.550120 1.365370 0.8894 68.88 -0.2099 0.0186 0.2285 900.2022 0.120237 -362.654322 -362.647717 -362.646773 -362.685740 24.959 -1520.667033 -1529.854392 -1538.151943 -1420.002666 5763 gdb_5764 c1c(ocn1)N2CC2 6.31181 1.541170 1.371140 2.7384 64.54 -0.2319 0.0021 0.2340 879.5938 0.108991 -378.713958 -378.707540 -378.706595 -378.745250 23.638 -1409.484988 -1417.900511 -1425.604439 -1315.118929 5764 gdb_5765 c1cnc([nH]1)N2CC2 6.14185 1.544630 1.359860 2.0897 67.95 -0.2103 0.0370 0.2473 899.6275 0.121667 -358.850198 -358.843533 -358.842589 -358.882384 24.888 -1482.705876 -1491.854957 -1500.152508 -1382.163246 5765 gdb_5766 c1coc(n1)N2CC2 6.15645 1.611570 1.360270 1.5527 64.38 -0.2171 0.0148 0.2319 876.2161 0.109217 -378.719135 -378.712723 -378.711779 -378.750291 23.619 -1412.733602 -1421.152890 -1428.857446 -1318.282202 5766 gdb_5767 C1NC1C1=CC=CN1 5.96203 1.399960 1.225210 3.2071 72.60 -0.1915 0.0423 0.2338 981.4739 0.133388 -342.789384 -342.782445 -342.781501 -342.821102 26.365 -1593.148715 -1603.015039 -1611.905586 -1485.935037 5767 gdb_5768 C1NC1C1=CC=CO1 6.10144 1.458640 1.284600 1.7547 69.13 -0.2108 0.0152 0.2260 939.1387 0.120961 -362.659004 -362.652391 -362.651447 -362.690291 24.881 -1523.605030 -1532.787369 -1541.084920 -1422.858460 5768 gdb_5769 C1NC1C1=CN=CN1 6.14772 1.408240 1.235610 5.0782 67.95 -0.2115 0.0290 0.2404 956.2630 0.122291 -358.848126 -358.841453 -358.840509 -358.879539 24.855 -1481.405677 -1490.549738 -1498.847290 -1380.377983 5769 gdb_5770 C1NC1C1=CN=CO1 6.36739 1.452930 1.291830 2.7714 64.61 -0.2319 -0.0002 0.2316 916.8478 0.109751 -378.719243 -378.712821 -378.711877 -378.750420 23.536 -1412.801373 -1421.214386 -1428.918942 -1318.363151 5770 gdb_5771 C1NC1C1=NC=CN1 6.07745 1.491180 1.302740 2.8484 67.79 -0.2106 0.0312 0.2418 923.5056 0.122468 -358.855563 -358.849028 -358.848084 -358.886564 24.724 -1486.072461 -1495.303119 -1503.600670 -1384.786234 5771 gdb_5772 C1NC1C1=NC=CO1 6.28326 1.468150 1.292800 2.2006 64.34 -0.2353 -0.0002 0.2351 919.0024 0.109502 -378.719826 -378.713340 -378.712396 -378.751380 23.672 -1413.167211 -1421.540063 -1429.244619 -1318.965560 5772 gdb_5773 C1OC1C1=CC=CN1 6.14253 1.398000 1.230480 2.9397 69.06 -0.2004 0.0306 0.2310 960.9390 0.120579 -362.671149 -362.664319 -362.663375 -362.702821 25.555 -1531.226126 -1540.272296 -1548.569848 -1430.721148 5773 gdb_5774 C1OC1C1=CC=CO1 6.20685 1.471820 1.290080 1.9942 65.28 -0.2222 0.0016 0.2238 916.6158 0.108252 -382.540890 -382.534407 -382.533462 -382.572035 24.036 -1461.758370 -1470.133733 -1477.837661 -1367.660258 5774 gdb_5775 C1OC1C1=CN=CN1 6.32267 1.408680 1.243160 4.4703 64.33 -0.2204 0.0187 0.2391 934.8601 0.109371 -378.729081 -378.722486 -378.721542 -378.760537 24.099 -1418.974807 -1427.279261 -1434.983816 -1324.711660 5775 gdb_5776 C1OC1C1=CN=CO1 6.48308 1.465540 1.296870 1.9520 60.77 -0.2448 -0.0138 0.2310 894.6878 0.096989 -398.600314 -398.594014 -398.593070 -398.631367 22.715 -1350.443294 -1358.044310 -1365.155870 -1262.664825 5776 gdb_5777 C1OC1C1=NC=CN1 6.20861 1.501300 1.310230 2.4599 64.09 -0.2205 0.0176 0.2381 901.4091 0.109561 -378.735095 -378.728637 -378.727693 -378.766074 24.000 -1422.748646 -1431.139069 -1438.843624 -1328.186177 5777 gdb_5778 C1OC1C1=NC=CO1 6.42446 1.476290 1.300090 2.2256 60.68 -0.2447 -0.0136 0.2311 897.0049 0.096753 -398.600315 -398.593953 -398.593009 -398.631705 22.845 -1350.443921 -1358.006032 -1365.117592 -1262.876923 5778 gdb_5779 c1c[nH]cc1C2CC2 5.85840 1.356790 1.207110 1.6766 74.94 -0.1932 0.0459 0.2392 1014.5104 0.144536 -326.747922 -326.740796 -326.739852 -326.780340 27.469 -1715.735108 -1726.373268 -1735.856811 -1602.583312 5779 gdb_5780 c1c(nc[nH]1)C2CC2 6.01902 1.390780 1.240840 3.2198 70.88 -0.2071 0.0326 0.2397 979.8597 0.133192 -342.809847 -342.802954 -342.802010 -342.842138 26.067 -1605.989431 -1615.884621 -1624.775168 -1499.135316 5780 gdb_5781 c1cocc1C2CC2 5.83824 1.385320 1.202010 0.8292 70.05 -0.2178 0.0232 0.2410 993.8162 0.132204 -346.615959 -346.609148 -346.608204 -346.647718 25.875 -1645.198076 -1655.145349 -1664.035896 -1538.370316 5781 gdb_5782 c1c(nco1)C2CC2 6.02861 1.414290 1.240910 1.3152 66.14 -0.2336 0.0064 0.2400 959.1107 0.120811 -362.678772 -362.672133 -362.671189 -362.710577 24.635 -1536.009628 -1545.175652 -1553.473203 -1435.588107 5782 gdb_5783 c1c[nH]cc1N2CC2 5.87243 1.492560 1.256140 2.1751 71.75 -0.1830 0.0500 0.2331 951.7924 0.132690 -342.781207 -342.774261 -342.773317 -342.812699 26.648 -1588.017574 -1597.879505 -1606.770052 -1480.662079 5783 gdb_5784 c1c(nc[nH]1)N2CC2 6.17290 1.517520 1.345220 2.8809 67.92 -0.2137 0.0322 0.2459 905.4772 0.121605 -358.846230 -358.839611 -358.838667 -358.877701 24.964 -1480.215920 -1489.393867 -1497.691418 -1379.224621 5784 gdb_5785 c1cocc1N2CC2 6.00272 1.488760 1.260080 1.4343 67.46 -0.2028 0.0236 0.2264 934.6942 0.120372 -362.648926 -362.642320 -362.641376 -362.680110 25.020 -1517.280994 -1526.467726 -1534.765277 -1416.469791 5785 gdb_5786 c1c(nco1)N2CC2 6.30481 1.513680 1.348360 0.2887 63.61 -0.2357 0.0029 0.2386 888.5019 0.109112 -378.714238 -378.707859 -378.706915 -378.745486 23.598 -1409.660690 -1418.100687 -1425.805242 -1315.267022 5786 gdb_5787 C1NC1C1=CNC=C1 5.96198 1.383960 1.213500 0.7409 71.50 -0.1963 0.0498 0.2461 986.7475 0.133549 -342.789536 -342.782648 -342.781704 -342.821022 26.362 -1593.244096 -1603.142423 -1612.032970 -1485.884836 5787 gdb_5788 C1NC1C1=CNC=N1 6.13590 1.419960 1.249550 1.9865 67.36 -0.2115 0.0349 0.2465 951.3631 0.122238 -358.851278 -358.844632 -358.843688 -358.882568 24.960 -1483.383585 -1492.544589 -1500.842141 -1382.278708 5788 gdb_5789 C1NC1C1=COC=C1 6.06541 1.387930 1.218610 2.1030 66.99 -0.2156 0.0225 0.2381 967.7657 0.121090 -362.656657 -362.650050 -362.649106 -362.687948 24.862 -1522.132266 -1531.318370 -1539.615922 -1421.388206 5789 gdb_5790 C1NC1C1=COC=N1 6.24431 1.422180 1.253560 0.9236 62.89 -0.2333 0.0055 0.2387 933.4275 0.109708 -378.719602 -378.713176 -378.712232 -378.750800 23.610 -1413.026649 -1421.437152 -1429.141707 -1318.601604 5790 gdb_5791 C1OC1C1=CNC=C1 6.09735 1.393400 1.221880 2.3960 67.71 -0.2051 0.0396 0.2447 962.9126 0.120759 -362.671851 -362.665080 -362.664136 -362.703224 25.540 -1531.666638 -1540.749831 -1549.047382 -1430.974034 5791 gdb_5792 C1OC1C1=CNC=N1 6.27202 1.429950 1.256760 3.3206 63.56 -0.2212 0.0257 0.2469 928.3096 0.109411 -378.732762 -378.726225 -378.725280 -378.763967 24.154 -1421.284667 -1429.625517 -1437.329445 -1326.864015 5792 gdb_5793 C1OC1C1=COC=C1 6.20393 1.397340 1.227330 1.9337 63.22 -0.2248 0.0129 0.2377 944.0822 0.108259 -382.538018 -382.531514 -382.530569 -382.569229 24.075 -1459.956164 -1468.318349 -1476.022277 -1365.899468 5793 gdb_5794 C1OC1C1=COC=N1 6.38683 1.431190 1.260780 1.1261 59.14 -0.2439 -0.0038 0.2401 910.7500 0.096880 -398.600091 -398.593774 -398.592830 -398.631176 22.817 -1350.303359 -1357.893708 -1365.005267 -1262.544970 5794 gdb_5795 c1ccn(c1)C2CC2 5.89961 1.445870 1.280500 2.0297 75.05 -0.2010 0.0444 0.2455 972.0397 0.144278 -326.740004 -326.733072 -326.732128 -326.771854 26.888 -1710.766492 -1721.526388 -1731.009932 -1597.258271 5795 gdb_5796 c1cn(cn1)C2CC2 6.06910 1.454080 1.294700 4.0150 70.21 -0.2193 0.0296 0.2490 947.0728 0.133074 -342.798990 -342.792204 -342.791260 -342.831949 25.456 -1599.176566 -1609.138899 -1618.029446 -1492.741627 5796 gdb_5797 CC(=O)CC(C)(C)C 3.29040 1.272170 1.168170 2.4565 78.49 -0.2408 -0.0111 0.2297 1183.5107 0.196122 -350.243116 -350.232693 -350.231749 -350.279646 37.846 -2037.716878 -2050.728905 -2063.177428 -1893.770079 5797 gdb_5798 CC(=O)CC(C)(C)O 3.47362 1.307540 1.210030 3.4214 71.49 -0.2512 -0.0248 0.2264 1120.2913 0.173263 -386.177263 -386.167492 -386.166547 -386.211551 35.968 -1860.060295 -1871.703725 -1882.965629 -1727.821559 5798 gdb_5799 CC(=O)NC(C)(C)C 3.29054 1.357650 1.230830 3.3972 75.78 -0.2369 0.0367 0.2737 1127.2944 0.185658 -366.315355 -366.305021 -366.304077 -366.351217 37.342 -1934.443330 -1946.622024 -1958.477552 -1796.454728 5799 gdb_5800 CC(=O)OC(C)(C)C 3.27751 1.435380 1.296220 1.8529 71.84 -0.2588 0.0199 0.2787 1077.2402 0.173001 -386.197685 -386.187637 -386.186693 -386.232446 36.077 -1872.875284 -1884.344894 -1895.607425 -1740.933359 5800 gdb_5801 CC(C)(C)CC(=O)N 3.34071 1.302390 1.191740 3.3959 75.00 -0.2433 0.0309 0.2743 1136.3092 0.186012 -366.314543 -366.304315 -366.303371 -366.350085 37.496 -1933.933792 -1946.179003 -1958.034530 -1795.744388 5801 gdb_5802 CC(C)(C)NC(=O)N 3.34900 1.381520 1.251380 3.3992 71.92 -0.2426 0.0578 0.3004 1086.0078 0.175617 -382.376735 -382.367034 -382.366090 -382.410296 36.650 -1824.355661 -1836.042388 -1847.304920 -1691.300535 5802 gdb_5803 CC(C)(C)OC(=O)N 3.34829 1.459290 1.316660 2.2749 68.15 -0.2589 0.0586 0.3175 1037.7624 0.162870 -402.262218 -402.252629 -402.251685 -402.295812 35.611 -1764.766151 -1775.634607 -1786.304142 -1638.469297 5803 gdb_5804 CC(C)([NH3+])CC([O-])=O 3.39057 1.326820 1.218050 14.4177 74.01 -0.1700 -0.0231 0.1469 1072.7177 0.163277 -402.176006 -402.166633 -402.165689 -402.209717 34.845 -1710.667345 -1721.671343 -1732.340878 -1584.443910 5804 gdb_5805 CC(C)(CC(=O)N)O 3.50839 1.351600 1.248330 4.7178 68.08 -0.2473 0.0182 0.2655 1066.6060 0.163285 -402.250478 -402.240940 -402.239996 -402.284466 35.410 -1757.399195 -1768.299654 -1778.969190 -1631.349580 5805 gdb_5806 CC(C)CC(C)(C)C 2.90752 1.204440 1.082930 0.0861 88.38 -0.2949 0.0729 0.3679 1311.6252 0.243923 -315.490854 -315.479996 -315.479051 -315.525805 41.242 -2329.165316 -2345.459215 -2360.279095 -2157.741780 5806 gdb_5807 CC(C)CC(C)(C)O 3.07180 1.226010 1.118100 1.5429 81.74 -0.2603 0.0631 0.3234 1251.6418 0.220088 -351.422914 -351.412226 -351.411282 -351.457936 40.239 -2150.199122 -2164.821964 -2178.456479 -1991.935077 5807 gdb_5808 CC(C)OC(C)(C)C 2.91494 1.351310 1.194900 1.0465 82.04 -0.2397 0.0738 0.3135 1201.3106 0.219290 -351.420082 -351.409289 -351.408345 -351.455290 40.227 -2148.422016 -2162.978970 -2176.613485 -1990.274688 5808 gdb_5809 CC(O)CC(C)(C)C 3.06892 1.225620 1.120790 1.3192 81.48 -0.2582 0.0656 0.3238 1245.4645 0.220301 -351.420260 -351.409639 -351.408695 -351.455149 40.087 -2148.533713 -2163.198598 -2176.833114 -1990.186209 5809 gdb_5810 CC(O)CC(C)(C)O 3.11049 1.232690 1.104980 2.0767 74.63 -0.2523 0.0643 0.3167 1209.7325 0.196642 -387.346559 -387.336134 -387.335190 -387.381209 39.023 -1965.952439 -1978.962583 -1991.411107 -1820.569899 5810 gdb_5811 CC(C)(C)C(C)(C)C 2.30715 1.648740 1.648730 0.0002 87.19 -0.2935 0.0697 0.3632 1076.0225 0.243736 -315.485896 -315.475287 -315.474343 -315.519483 42.103 -2326.054126 -2342.504275 -2357.324782 -2153.774668 5811 gdb_5812 CC(C)(C)C(C)(C)O 2.36123 1.701300 1.685630 1.3452 80.52 -0.2599 0.0640 0.3239 1026.6028 0.219327 -351.419859 -351.409090 -351.408145 -351.454361 41.417 -2148.282082 -2162.854096 -2176.487984 -1989.691732 5812 gdb_5813 CC(C)(C(C)(C)O)O 2.41059 1.759040 1.728980 0.0000 73.74 -0.2567 0.0675 0.3242 976.1461 0.195513 -387.352370 -387.341734 -387.340790 -387.386325 40.467 -1969.598894 -1982.476634 -1994.925157 -1823.780235 5813 gdb_5814 CC1(CC(C1)(C)C)C 3.18477 1.532760 1.284320 0.0000 85.11 -0.2712 0.0731 0.3443 1112.9368 0.221287 -314.281534 -314.271787 -314.270842 -314.317095 37.680 -2198.157752 -2213.371708 -2227.005596 -2040.487958 5814 gdb_5815 CC1(CC(O1)(C)C)C 3.26231 1.660440 1.367670 1.4541 78.12 -0.2372 0.0763 0.3135 1038.8885 0.197218 -350.218079 -350.208585 -350.207641 -350.251252 36.458 -2022.005935 -2035.600918 -2048.049441 -1875.952588 5815 gdb_5816 CC1(CC(C1)(C)O)C 3.34829 1.554990 1.314670 1.3210 78.32 -0.2511 0.0706 0.3218 1059.1210 0.197859 -350.210567 -350.201259 -350.200315 -350.243425 36.524 -2017.292088 -2031.003787 -2043.452311 -1871.041075 5816 gdb_5817 CC1(O)CC(C)(O)C1 3.46281 1.566680 1.330000 0.4425 71.25 -0.2498 0.0703 0.3201 1009.9020 0.174112 -386.139359 -386.130298 -386.129354 -386.171910 35.487 -1836.275194 -1848.364155 -1859.626687 -1702.946474 5817 gdb_5818 CC(C#C)C(C)(C)C 2.63262 1.643940 1.332270 0.5563 83.39 -0.2582 0.0544 0.3126 1071.5180 0.196615 -313.051001 -313.040779 -313.039835 -313.084948 38.833 -2053.838840 -2066.977623 -2079.426147 -1908.527208 5818 gdb_5819 CC(C#C)C(C)(C)O 2.68446 1.671370 1.353940 1.2906 76.22 -0.2596 0.0558 0.3154 1024.5452 0.172779 -348.981874 -348.971809 -348.970865 -349.015662 37.829 -1874.127792 -1885.587361 -1896.849893 -1741.831325 5819 gdb_5820 CC(C#N)C(C)(C)C 2.63117 1.668460 1.347780 3.9167 78.09 -0.3095 0.0366 0.3460 1043.8339 0.186498 -329.160652 -329.150801 -329.149857 -329.194458 36.681 -1974.041658 -1986.524067 -1998.379594 -1835.018921 5820 gdb_5821 CC(C#N)C(C)(C)O 2.74125 1.702080 1.353240 4.9798 71.28 -0.2815 0.0338 0.3152 1002.4017 0.162597 -365.088522 -365.078831 -365.077887 -365.122357 35.640 -1792.446201 -1803.251278 -1813.920814 -1666.556600 5821 gdb_5822 CC(C)(C)C(N)C#N 2.69629 1.669500 1.362700 2.7515 74.85 -0.2673 0.0284 0.2958 1018.1268 0.175526 -345.205100 -345.195313 -345.194369 -345.238758 36.322 -1853.329006 -1864.962396 -1876.224927 -1720.590772 5822 gdb_5823 CC(C)(C)C(O)C#C 2.72263 1.661660 1.361370 1.3056 76.24 -0.2622 0.0313 0.2935 1022.8977 0.172966 -348.976539 -348.966519 -348.965575 -349.010220 37.652 -1870.780032 -1882.267839 -1893.530370 -1738.416421 5823 gdb_5824 CC(C)(C)C(O)C#N 2.71901 1.684000 1.376040 3.2494 71.10 -0.2954 0.0120 0.3074 996.4193 0.162638 -365.083557 -365.073895 -365.072951 -365.117109 35.599 -1789.330618 -1800.153894 -1810.823429 -1663.263433 5824 gdb_5825 CC(C)(O)C(N)C#N 2.78508 1.734220 1.379320 5.6228 67.76 -0.2577 0.0260 0.2837 971.5312 0.151490 -381.131358 -381.121677 -381.120733 -381.164999 35.378 -1670.722005 -1680.644177 -1690.720717 -1551.088041 5825 gdb_5826 CC(C)(O)C(O)C#C 2.82552 1.677750 1.385250 1.8108 69.41 -0.2614 0.0333 0.2946 979.6524 0.148805 -384.903731 -384.893698 -384.892754 -384.937621 36.828 -1688.759123 -1698.461040 -1708.537580 -1569.641600 5826 gdb_5827 CC(C)(O)C(O)C#N 2.80322 1.701470 1.394530 3.8194 64.37 -0.2765 0.0118 0.2883 954.9953 0.138777 -401.010403 -401.000896 -400.999952 -401.043906 34.557 -1607.092592 -1616.235398 -1625.718942 -1494.109597 5827 gdb_5828 CC(C)(C)C(=O)C#C 2.89540 1.668080 1.382220 2.7488 74.38 -0.2580 -0.0555 0.2025 989.1757 0.149584 -347.794788 -347.785173 -347.784229 -347.828725 34.984 -1757.072263 -1767.037106 -1777.113646 -1638.240256 5828 gdb_5829 CC(C)(C)C(=O)C#N 2.89771 1.683860 1.394550 3.7095 69.13 -0.2889 -0.0830 0.2059 964.4658 0.138991 -363.896239 -363.886898 -363.885954 -363.930036 33.210 -1672.129507 -1681.377108 -1690.860651 -1559.587023 5829 gdb_5830 CC(C)(C(=O)C#C)O 3.01221 1.663050 1.396840 2.5881 67.96 -0.2615 -0.0597 0.2018 954.8262 0.125496 -383.719730 -383.710193 -383.709249 -383.755873 33.974 -1573.639460 -1581.875515 -1590.766063 -1469.306676 5830 gdb_5831 CC(C)(C(=O)C#N)O 2.96384 1.721650 1.419420 3.3339 62.29 -0.2810 -0.0901 0.1909 921.2934 0.115012 -399.822460 -399.813279 -399.812335 -399.856441 32.184 -1489.499288 -1497.069557 -1505.367108 -1390.187204 5831 gdb_5832 CC(C)(C)C(=O)C=O 3.13461 1.471770 1.290190 4.1621 68.64 -0.2432 -0.0905 0.1527 1032.7084 0.149293 -384.960989 -384.951318 -384.950373 -384.995735 34.089 -1724.689034 -1734.618109 -1744.694021 -1606.108658 5832 gdb_5833 CC(C)(C(=O)C=O)O 2.73675 1.871310 1.454650 1.1422 61.45 -0.2479 -0.1049 0.1429 915.0731 0.126274 -420.898031 -420.888934 -420.887990 -420.931554 32.439 -1548.849089 -1557.360621 -1566.251169 -1442.616208 5833 gdb_5834 CC(C)(C)C(O)C=O 2.98128 1.537600 1.340600 2.2296 71.34 -0.2704 -0.0383 0.2321 1028.8909 0.173370 -386.159671 -386.150013 -386.149069 -386.193412 35.788 -1849.021157 -1860.735495 -1871.998026 -1716.439173 5834 gdb_5835 CC(C)(O)C(O)C=O 3.07533 1.566040 1.369410 2.5877 64.24 -0.2647 -0.0340 0.2307 980.2126 0.149620 -422.090665 -422.081166 -422.080222 -422.124263 34.762 -1669.386038 -1679.422417 -1689.498957 -1549.829258 5835 gdb_5836 CC(C=O)C(C)(C)C 2.57123 1.574480 1.294580 2.7159 78.21 -0.2427 -0.0194 0.2234 1088.8543 0.196272 -350.226708 -350.216296 -350.215352 -350.262634 37.800 -2027.420711 -2040.439640 -2052.888163 -1883.094896 5836 gdb_5837 CC(C=O)C(C)(C)O 2.66617 1.585310 1.319960 2.9796 71.20 -0.2435 -0.0162 0.2273 1044.3805 0.172547 -386.157576 -386.147421 -386.146477 -386.192267 36.723 -1847.706526 -1859.108992 -1870.371523 -1715.720675 5837 gdb_5838 CC(C)(C)N(C)C=O 2.98533 1.496870 1.290550 4.0812 75.94 -0.2358 0.0352 0.2710 1070.9686 0.186735 -366.292950 -366.283191 -366.282247 -366.327163 36.118 -1920.383990 -1932.923503 -1944.779030 -1781.360627 5838 gdb_5839 CC(C)(C)C(=O)CO 3.11298 1.386320 1.227190 3.7822 71.34 -0.2371 -0.0075 0.2295 1100.2709 0.173102 -386.155071 -386.144968 -386.144024 -386.189783 36.534 -1846.134616 -1857.569712 -1868.832244 -1714.161943 5839 gdb_5840 CC(C)(C(=O)CO)O 3.25284 1.410430 1.260770 3.8748 64.48 -0.2630 -0.0254 0.2376 1046.2523 0.149467 -422.095980 -422.086229 -422.085284 -422.130619 35.094 -1672.721248 -1682.599495 -1692.675407 -1553.817706 5840 gdb_5841 CCC(=O)C(C)(C)C 3.07452 1.374000 1.221530 2.4765 78.14 -0.2358 -0.0063 0.2295 1153.8687 0.196652 -350.241733 -350.231326 -350.230382 -350.276906 37.825 -2036.849033 -2049.871100 -2062.319624 -1892.050704 5841 gdb_5842 CCC(=O)C(C)(C)O 3.18230 1.389870 1.242490 2.4660 71.42 -0.2393 -0.0085 0.2308 1108.9287 0.172599 -386.172343 -386.162089 -386.161145 -386.207618 36.868 -1856.972951 -1868.313294 -1879.575825 -1725.353566 5842 gdb_5843 CC(C)(C)C(=O)NC 3.09803 1.435810 1.262120 3.3107 75.92 -0.2377 0.0390 0.2767 1109.3793 0.186424 -366.309192 -366.298939 -366.297994 -366.344380 36.966 -1930.575992 -1942.805515 -1954.660415 -1792.164449 5843 gdb_5844 CC(C)(C(=O)NC)O 3.16510 1.465390 1.292130 2.6648 68.82 -0.2321 0.0374 0.2695 1059.1315 0.162916 -402.242891 -402.232929 -402.231985 -402.277460 35.608 -1752.638285 -1763.272680 -1773.942215 -1626.953252 5844 gdb_5845 CC(C)(C)C(=O)OC 3.13954 1.500590 1.320930 1.7153 71.53 -0.2624 0.0183 0.2807 1061.9680 0.173860 -386.188291 -386.178203 -386.177259 -386.223234 35.712 -1866.980465 -1878.424974 -1889.687505 -1735.152746 5845 gdb_5846 CC(C)(C(=O)OC)O 3.23461 1.509840 1.337910 3.0189 64.75 -0.2638 0.0177 0.2815 1018.3984 0.149875 -422.110392 -422.100476 -422.099532 -422.145093 34.733 -1681.764908 -1691.539616 -1701.616155 -1562.900271 5846 gdb_5847 CC(C)(C)C(O)CO 2.95047 1.363620 1.206710 2.4106 73.69 -0.2541 0.0583 0.3125 1134.1304 0.197623 -387.343316 -387.333165 -387.332221 -387.377469 38.293 -1963.917427 -1977.099509 -1989.548032 -1818.223015 5847 gdb_5848 CC(C)(O)C(O)CO 3.15646 1.417220 1.235030 2.1438 67.00 -0.2558 0.0587 0.3145 1073.4849 0.174481 -423.277912 -423.268190 -423.267246 -423.311462 36.715 -1786.542596 -1798.216146 -1809.478677 -1653.584734 5848 gdb_5849 CC(CO)C(C)(C)C 2.79301 1.351040 1.183290 1.3166 80.95 -0.2615 0.0758 0.3373 1185.2389 0.220599 -351.410842 -351.400149 -351.399205 -351.445572 40.103 -2142.623833 -2157.243538 -2170.878053 -1984.176555 5849 gdb_5850 CC(CO)C(C)(C)O 2.88409 1.364960 1.196190 2.6043 74.17 -0.2616 0.0665 0.3281 1137.9848 0.196791 -387.341548 -387.330963 -387.330019 -387.376607 39.071 -1962.807991 -1975.717734 -1988.166258 -1817.682102 5850 gdb_5851 CCC(C)C(C)(C)C 2.69940 1.346230 1.174170 0.0397 88.01 -0.2933 0.0754 0.3687 1243.3438 0.244084 -315.488437 -315.477545 -315.476601 -315.523304 41.335 -2327.648627 -2343.921190 -2358.741698 -2156.172380 5851 gdb_5852 CCC(C)C(C)(C)O 2.76569 1.368670 1.193290 1.2664 81.06 -0.2581 0.0685 0.3266 1194.7435 0.220336 -351.421074 -351.410365 -351.409420 -351.455793 40.264 -2149.044505 -2163.654170 -2177.288058 -1990.590325 5852 gdb_5853 CCC(O)C(C)(C)C 2.86953 1.350450 1.195080 1.4242 81.11 -0.2590 0.0675 0.3265 1195.0564 0.220411 -351.419918 -351.409218 -351.408274 -351.454588 40.213 -2148.319105 -2162.934417 -2176.568932 -1989.834177 5853 gdb_5854 CCC(O)C(C)(C)O 2.91584 1.372400 1.214560 0.1820 74.05 -0.2462 0.0661 0.3123 1147.5883 0.196555 -387.350570 -387.340011 -387.339067 -387.385108 39.206 -1968.469378 -1981.395436 -1993.843959 -1823.016556 5854 gdb_5855 COC(C)C(C)(C)C 2.73266 1.482960 1.267730 1.0237 81.63 -0.2478 0.0761 0.3240 1149.1637 0.219728 -351.410329 -351.399491 -351.398546 -351.445386 39.917 -2142.301921 -2156.830637 -2170.464525 -1984.059839 5855 gdb_5856 COC(C)C(C)(C)O 2.81331 1.487250 1.275890 1.4421 74.52 -0.2482 0.0703 0.3185 1105.7940 0.196123 -387.340088 -387.329460 -387.328516 -387.375026 38.815 -1961.891828 -1974.774588 -1987.223112 -1816.690011 5856 gdb_5857 CC#CCC(C)(C)C 4.06697 0.955100 0.943570 0.1924 86.93 -0.2408 0.0571 0.2979 1402.8308 0.196653 -313.065323 -313.054593 -313.053649 -313.101962 38.343 -2062.826023 -2075.646032 -2088.094556 -1919.203646 5857 gdb_5858 CC#CCC(C)(C)O 4.29780 0.962760 0.945580 1.3104 79.98 -0.2375 0.0564 0.2940 1363.6986 0.172898 -348.992055 -348.981499 -348.980555 -349.028173 37.324 -1880.516461 -1891.667924 -1902.930455 -1749.682090 5858 gdb_5859 CC(C)(C)C#CC#C 4.50433 0.907030 0.907010 1.2162 90.47 -0.2394 -0.0069 0.2325 1371.9317 0.150203 -310.629561 -310.619936 -310.618992 -310.663367 35.549 -1790.066686 -1800.025882 -1810.102421 -1671.408500 5859 gdb_5860 CC(C)(C)C#CC#N 4.49244 0.907280 0.907270 5.3939 83.03 -0.2811 -0.0337 0.2474 1341.6161 0.140145 -326.730817 -326.721598 -326.720654 -326.764462 33.197 -1705.001566 -1714.326350 -1723.809894 -1592.619725 5860 gdb_5861 CC(C)(C#CC#C)O 4.76054 0.911090 0.904980 2.0833 82.80 -0.2428 -0.0167 0.2261 1330.6850 0.126278 -346.551582 -346.542172 -346.541228 -346.585215 34.424 -1604.800929 -1613.117306 -1622.007854 -1499.149121 5861 gdb_5862 CC(C)(C#CC#N)O 4.74930 0.911060 0.905000 5.9719 75.35 -0.2818 -0.0441 0.2377 1300.7970 0.116011 -362.651824 -362.642743 -362.641798 -362.685403 32.229 -1519.099515 -1526.733162 -1535.030086 -1419.791196 5862 gdb_5863 CC(C)(C)C#CC=O 4.17855 0.898510 0.884820 3.8623 80.23 -0.2619 -0.0567 0.2051 1386.5009 0.150127 -347.795650 -347.785758 -347.784813 -347.831729 34.251 -1757.613176 -1767.404199 -1777.480111 -1640.125293 5863 gdb_5864 CC(C)(C#CC=O)O 4.38387 0.897500 0.889110 3.9935 72.90 -0.2658 -0.0602 0.2055 1342.5910 0.126177 -383.718167 -383.708531 -383.707587 -383.753067 33.224 -1572.658663 -1580.832595 -1589.723143 -1467.545886 5864 gdb_5865 CC(C)(C)CCC#C 3.98117 0.956260 0.939990 0.8851 84.44 -0.2564 0.0580 0.3144 1369.7083 0.196802 -313.051121 -313.040851 -313.039907 -313.085993 38.230 -2053.914141 -2067.022804 -2079.471327 -1909.182955 5865 gdb_5866 CC(C)(C)CCC#N 3.99485 0.957050 0.941760 4.3006 79.28 -0.3109 0.0387 0.3496 1338.8243 0.186677 -329.160330 -329.150452 -329.149508 -329.194988 36.071 -1973.839600 -1986.305066 -1998.160593 -1835.351501 5866 gdb_5867 CC(C)(C)NCC#N 4.02735 1.008710 0.990540 4.4367 76.20 -0.2421 0.0263 0.2684 1278.0444 0.175079 -345.195733 -345.185965 -345.185021 -345.230280 35.563 -1847.451129 -1859.096441 -1870.358973 -1715.270751 5867 gdb_5868 CC(C)(C)OCC#C 4.03138 1.050230 1.029670 1.4619 77.94 -0.2494 0.0388 0.2883 1259.8571 0.172351 -348.967595 -348.957484 -348.956540 -349.002637 36.875 -1865.167591 -1876.598295 -1887.860827 -1733.658020 5868 gdb_5869 CC(C)(C)OCC#N 3.62636 1.263790 1.195440 3.8238 71.82 -0.2799 0.0172 0.2971 1103.1067 0.162380 -365.075124 -365.065565 -365.064621 -365.109250 34.714 -1784.038835 -1794.926744 -1805.596279 -1658.331839 5869 gdb_5870 CC(C)(CCC#C)O 4.21704 0.971880 0.948050 1.3720 77.38 -0.2529 0.0576 0.3105 1318.2961 0.173102 -348.981730 -348.971715 -348.970771 -349.016183 37.130 -1874.037431 -1885.528376 -1896.790907 -1742.158257 5870 gdb_5871 CC(C)(CCC#N)O 4.24712 0.973980 0.954310 5.4386 72.36 -0.2806 0.0405 0.3211 1286.3167 0.162942 -365.091120 -365.081461 -365.080517 -365.125473 35.017 -1794.076469 -1804.901627 -1815.571162 -1668.511918 5871 gdb_5872 CC(C)(C)CCC=O 3.92328 0.905550 0.904180 2.8721 79.58 -0.2476 -0.0181 0.2295 1404.9688 0.196879 -350.228929 -350.218738 -350.217793 -350.264263 36.893 -2028.814408 -2041.972017 -2054.419913 -1884.117108 5872 gdb_5873 CC(C)(C)CNC=O 3.46300 1.221090 1.146160 3.5399 75.73 -0.2500 0.0312 0.2812 1164.8583 0.186902 -366.303680 -366.293825 -366.292881 -366.338266 36.010 -1927.117162 -1939.596434 -1951.451961 -1788.327859 5873 gdb_5874 CC(C)(C)COC=O 4.02179 1.051120 1.046140 3.9496 72.65 -0.2777 0.0091 0.2869 1235.6048 0.173840 -386.176398 -386.166605 -386.165661 -386.211202 34.984 -1859.517500 -1871.147124 -1882.409656 -1727.602558 5874 gdb_5875 CC(C)(C)OCC=O 4.10287 0.976250 0.962450 3.1413 72.32 -0.2532 -0.0238 0.2294 1309.5908 0.171990 -386.149455 -386.139216 -386.138272 -386.185667 35.847 -1842.610525 -1853.960280 -1865.222812 -1711.579116 5875 gdb_5876 CC(C)(CCC=O)O 4.19223 0.916790 0.903780 3.1944 72.79 -0.2472 -0.0169 0.2303 1357.1516 0.173126 -386.159601 -386.149668 -386.148724 -386.194555 35.778 -1848.977231 -1860.519004 -1871.781536 -1717.156416 5876 gdb_5877 CC(C)(CNC=O)O 3.84443 1.117970 1.081170 3.6017 69.29 -0.2473 0.0343 0.2817 1179.8306 0.163226 -402.234896 -402.225311 -402.224366 -402.269450 34.713 -1747.621350 -1758.492316 -1769.161224 -1621.926905 5877 gdb_5878 CC(C)(O)COC=N 3.93286 1.182760 1.173040 2.3719 70.06 -0.2554 0.0237 0.2791 1132.8366 0.162823 -402.203044 -402.193496 -402.192552 -402.237368 34.584 -1727.633933 -1738.528117 -1749.197653 -1601.795161 5878 gdb_5879 CC(C)(COC=O)O 4.13315 1.051760 1.047850 3.5806 65.49 -0.2796 0.0060 0.2856 1191.0800 0.150008 -422.103913 -422.094261 -422.093317 -422.138704 33.998 -1677.699277 -1687.639647 -1697.716187 -1558.891116 5879 gdb_5880 CC(C)(C)OC=NC 4.10756 1.010810 0.997760 3.1018 79.95 -0.2407 0.0331 0.2737 1331.5201 0.184683 -366.272608 -366.262339 -366.261395 -366.307468 36.931 -1907.619202 -1919.838685 -1931.694213 -1769.001837 5880 gdb_5881 CC(C)(C)C#CCO 3.91442 0.875610 0.854920 1.2816 81.01 -0.2406 0.0369 0.2775 1470.3465 0.173578 -348.978277 -348.967804 -348.966860 -349.014457 36.963 -1871.870642 -1883.074188 -1894.336719 -1741.075176 5881 gdb_5882 CC(C)(C#CCO)O 4.06219 0.882280 0.855380 2.1313 73.33 -0.2560 0.0333 0.2893 1421.7084 0.149982 -384.904806 -384.894656 -384.893712 -384.940548 35.762 -1689.433696 -1699.062194 -1709.138733 -1571.478319 5882 gdb_5883 CCC#CC(C)(C)C 3.78014 0.890260 0.866470 0.1425 88.00 -0.2393 0.0629 0.3022 1516.2968 0.197328 -313.063538 -313.052927 -313.051982 -313.099430 38.190 -2061.705920 -2074.600602 -2087.048498 -1917.614793 5883 gdb_5884 CCC#CC(C)(C)O 3.95685 0.891650 0.863280 1.6834 80.77 -0.2467 0.0465 0.2932 1475.6086 0.173472 -348.989996 -348.979558 -348.978614 -349.026049 37.131 -1879.224420 -1890.449929 -1901.712460 -1748.349261 5884 gdb_5885 CC(C)(C)N=COC 4.08801 0.980050 0.962850 2.6755 80.05 -0.2438 0.0268 0.2706 1362.0164 0.184984 -366.266080 -366.255729 -366.254785 -366.301573 36.826 -1903.522824 -1915.690851 -1927.546378 -1765.302671 5885 gdb_5886 CC(C)(C)CCCO 3.89820 0.847590 0.835400 1.3123 81.91 -0.2616 0.0750 0.3366 1526.6040 0.220633 -351.414616 -351.403808 -351.402864 -351.450229 39.526 -2144.992052 -2159.539593 -2173.174109 -1987.098865 5886 gdb_5887 CC(C)(C)OCCO 3.38633 1.130940 1.068790 2.4239 75.06 -0.2564 0.0704 0.3269 1252.9861 0.197081 -387.341138 -387.330841 -387.329896 -387.376610 37.652 -1962.550713 -1975.641178 -1988.089074 -1817.683985 5887 gdb_5888 CC(C)(CCCO)O 4.11271 0.863390 0.846190 1.6556 75.05 -0.2581 0.0652 0.3233 1470.7158 0.197049 -387.344368 -387.333762 -387.332818 -387.379830 38.425 -1964.577567 -1977.474132 -1989.922655 -1819.704564 5888 gdb_5889 CCCCC(C)(C)C 3.81752 0.847540 0.835760 0.0303 89.15 -0.2960 0.0764 0.3724 1595.5845 0.244064 -315.494427 -315.483420 -315.482476 -315.530094 40.802 -2331.407406 -2347.607805 -2362.428313 -2160.433166 5889 gdb_5890 CCCCC(C)(C)O 4.02094 0.863050 0.846860 1.3507 82.29 -0.2598 0.0663 0.3261 1539.3206 0.220478 -351.424364 -351.413561 -351.412617 -351.459929 39.690 -2151.109010 -2165.659688 -2179.294204 -1993.185702 5890 gdb_5891 CCCOC(C)(C)C 3.88352 0.930280 0.916490 0.9260 82.62 -0.2439 0.0810 0.3248 1466.7759 0.219822 -351.417561 -351.406634 -351.405690 -351.453662 39.508 -2146.840066 -2161.312933 -2174.947449 -1989.253103 5891 gdb_5892 CCOCC(C)(C)C 3.87346 0.966530 0.949740 0.8989 82.83 -0.2497 0.0789 0.3286 1423.0133 0.220119 -351.416447 -351.405627 -351.404683 -351.452117 39.121 -2146.141021 -2160.681032 -2174.315547 -1988.283602 5892 gdb_5893 CCOCC(C)(C)O 4.09996 0.984360 0.964610 2.1838 75.79 -0.2544 0.0785 0.3330 1366.5572 0.196850 -387.347303 -387.336872 -387.335927 -387.382548 37.738 -1966.419306 -1979.425685 -1991.873581 -1821.410133 5893 gdb_5894 CC(C)(C)CCOC 3.94537 0.889690 0.878940 0.9955 82.66 -0.2492 0.0732 0.3224 1494.2921 0.220223 -351.407117 -351.396300 -351.395356 -351.442899 39.045 -2140.286362 -2154.828255 -2168.462771 -1982.499224 5894 gdb_5895 CC(C)(CCOC)O 4.15108 0.906000 0.888210 0.3310 75.57 -0.2477 0.0640 0.3117 1438.7483 0.196716 -387.337308 -387.326756 -387.325812 -387.372713 37.888 -1960.147353 -1973.077804 -1985.526327 -1815.238582 5895 gdb_5896 CC#CC(C)(C)C#C 2.96333 1.214540 1.066000 0.7471 82.64 -0.2465 0.0397 0.2862 1228.1921 0.149495 -310.616182 -310.605987 -310.605043 -310.652158 35.917 -1781.671243 -1791.272759 -1801.349298 -1664.374751 5896 gdb_5897 CC#CC(C)(C)C#N 3.00117 1.216940 1.073990 4.1778 77.39 -0.2648 0.0200 0.2848 1202.3079 0.139216 -326.724569 -326.714714 -326.713770 -326.760404 33.856 -1701.080890 -1710.006578 -1719.490122 -1590.073293 5897 gdb_5898 CC#CC(C)(N)C#N 3.03796 1.228420 1.075170 4.8986 74.08 -0.2565 0.0115 0.2680 1179.0254 0.128279 -342.765902 -342.756180 -342.755236 -342.801382 33.391 -1578.413548 -1586.533515 -1595.424062 -1473.560559 5898 gdb_5899 CC#CC(C)(O)C#C 3.02837 1.235010 1.067710 1.7643 75.61 -0.2525 0.0195 0.2721 1186.6547 0.125763 -346.539869 -346.529942 -346.528998 -346.575507 34.674 -1597.450916 -1605.442871 -1614.333418 -1493.057264 5899 gdb_5900 CC#CC(C)(O)C#N 3.06970 1.237700 1.075460 4.1247 70.54 -0.2759 -0.0008 0.2750 1161.0612 0.115399 -362.646537 -362.636970 -362.636026 -362.681896 32.647 -1515.781875 -1523.110553 -1531.408104 -1417.590522 5900 gdb_5901 CC#CC(C)(C)C=O 3.16122 1.157430 1.053210 2.7734 77.97 -0.2411 -0.0237 0.2174 1231.1766 0.149431 -347.799571 -347.789333 -347.788389 -347.836290 34.754 -1760.073639 -1769.647544 -1779.724083 -1642.987362 5901 gdb_5902 CC#CC(C)(O)C=O 3.06315 1.214860 1.078920 3.6651 70.98 -0.2456 -0.0326 0.2130 1175.3223 0.125354 -383.722847 -383.712711 -383.711767 -383.759113 33.845 -1575.595405 -1583.455583 -1592.346131 -1471.339805 5902 gdb_5903 CC(C)(CC#C)C#C 3.90792 1.254290 1.203420 0.1669 79.54 -0.2575 0.0377 0.2952 1082.9212 0.149583 -310.609538 -310.599995 -310.599051 -310.642967 35.698 -1777.502074 -1787.512725 -1797.589264 -1658.607316 5903 gdb_5904 CC(C)(CC#C)C#N 3.92040 1.262340 1.213520 3.6028 74.00 -0.2796 0.0210 0.3005 1055.6038 0.139371 -326.717834 -326.708640 -326.707696 -326.751103 33.588 -1696.854617 -1706.195088 -1715.678632 -1584.236832 5904 gdb_5905 CC(C)(CC#N)C#C 3.90737 1.265790 1.214530 3.3977 74.21 -0.2782 0.0182 0.2964 1053.7466 0.139345 -326.717731 -326.708556 -326.707611 -326.751026 33.568 -1696.789984 -1706.142378 -1715.625294 -1584.188514 5905 gdb_5906 CC(C)(CC#N)C#N 3.92104 1.274000 1.225010 0.8032 68.80 -0.3298 0.0004 0.3302 1026.6438 0.129062 -342.824129 -342.815291 -342.814347 -342.857262 31.525 -1614.951515 -1623.626199 -1632.516747 -1508.625762 5906 gdb_5907 CC(N)(CC#C)C#N 4.04087 1.265510 1.211240 2.5013 70.87 -0.2668 0.0202 0.2870 1038.5102 0.128303 -342.760777 -342.751651 -342.750707 -342.794069 33.227 -1575.197565 -1583.691526 -1592.582074 -1468.971586 5907 gdb_5908 CC(N)(CC#N)C#C 4.03260 1.270200 1.213950 4.6399 71.03 -0.2587 0.0194 0.2781 1035.4829 0.128431 -342.761297 -342.752211 -342.751266 -342.794556 33.129 -1575.523869 -1584.042932 -1592.932852 -1469.277183 5908 gdb_5909 CC(N)(CC#N)C#N 4.01498 1.297310 1.237890 0.6923 65.42 -0.2805 -0.0055 0.2750 999.0790 0.117983 -358.866376 -358.857670 -358.856725 -358.899380 31.139 -1492.857716 -1500.726052 -1509.022976 -1392.828389 5909 gdb_5910 CC(O)(CC#C)C#C 4.09735 1.274130 1.209260 1.3511 72.54 -0.2589 0.0282 0.2872 1044.1436 0.125707 -346.533671 -346.524312 -346.523368 -346.567076 34.551 -1593.561616 -1601.909995 -1610.800543 -1487.766736 5910 gdb_5911 CC(O)(CC#C)C#N 4.11270 1.281400 1.217360 2.9417 67.19 -0.2802 0.0091 0.2893 1018.0548 0.115338 -362.639964 -362.630947 -362.630003 -362.673227 32.506 -1511.657258 -1519.331066 -1527.628617 -1412.150646 5911 gdb_5912 CC(O)(CC#N)C#C 4.10977 1.284400 1.219710 4.5874 67.36 -0.2851 0.0104 0.2955 1015.5773 0.115468 -362.641525 -362.632549 -362.631604 -362.674759 32.415 -1512.636800 -1520.336335 -1528.633259 -1413.111990 5912 gdb_5913 CC(O)(CC#N)C#N 4.12214 1.291580 1.227500 0.8795 62.16 -0.3210 -0.0099 0.3110 990.0510 0.105074 -378.745558 -378.736936 -378.735992 -378.778609 30.403 -1429.314272 -1436.346766 -1444.051321 -1336.052002 5913 gdb_5914 CC(C)(CC#C)C=O 3.33291 1.360310 1.228810 2.2844 73.63 -0.2524 -0.0249 0.2275 1057.6780 0.149507 -347.789926 -347.780394 -347.779450 -347.823891 34.470 -1754.021314 -1764.038241 -1774.114780 -1635.206878 5914 gdb_5915 CC(C)(CC#N)C=O 3.32414 1.377480 1.242300 3.0992 68.60 -0.2695 -0.0392 0.2303 1027.7960 0.139274 -363.898446 -363.889284 -363.888340 -363.932277 32.353 -1673.514420 -1682.874344 -1692.357888 -1560.993271 5915 gdb_5916 CC(O)(CC#C)C=O 3.63841 1.360880 1.254030 2.3899 66.65 -0.2570 -0.0326 0.2244 1009.8420 0.125636 -383.717034 -383.707685 -383.706741 -383.751142 33.340 -1571.947696 -1580.301723 -1589.192270 -1466.337931 5916 gdb_5917 CC(O)(CC#N)C=O 3.56991 1.383760 1.263280 1.9866 61.61 -0.2745 -0.0477 0.2268 982.7350 0.115311 -399.824114 -399.815133 -399.814189 -399.857926 31.320 -1490.537188 -1498.232958 -1506.530510 -1391.119055 5917 gdb_5918 CC(C)(CC=O)C#C 3.61841 1.230430 1.188830 2.2335 74.51 -0.2511 -0.0320 0.2191 1093.3778 0.149508 -347.783737 -347.774092 -347.773148 -347.818751 34.487 -1750.137661 -1760.083679 -1770.160218 -1631.981482 5918 gdb_5919 CC(C)(CC=O)C#N 3.70207 1.258590 1.233340 2.5281 68.92 -0.2696 -0.0500 0.2196 1046.5781 0.139354 -363.891342 -363.882065 -363.881121 -363.925854 32.401 -1669.056596 -1678.344357 -1687.827900 -1556.962781 5919 gdb_5920 CC(C)(C#C)NC=O 3.78305 1.377800 1.293300 3.1628 71.02 -0.2527 0.0221 0.2748 1007.9554 0.139255 -363.858059 -363.848843 -363.847899 -363.891260 33.750 -1648.171214 -1657.497253 -1666.980796 -1535.254734 5920 gdb_5921 CC(C)(C#N)NC=O 3.79097 1.390370 1.307080 0.9684 65.80 -0.2696 0.0044 0.2740 980.0083 0.128832 -379.963922 -379.955009 -379.954064 -379.997011 31.801 -1565.997028 -1574.624021 -1583.513941 -1459.387641 5921 gdb_5922 CC(C)(OC=N)C#C 3.44264 1.319720 1.206680 3.7485 72.97 -0.2601 0.0223 0.2824 1074.6257 0.138356 -363.823977 -363.814652 -363.813708 -363.857692 33.762 -1626.784452 -1636.042092 -1645.525636 -1514.190512 5922 gdb_5923 CC(C)(OC=N)C#N 3.46892 1.324830 1.215380 5.7459 67.71 -0.2794 0.0055 0.2849 1049.1707 0.127879 -379.929137 -379.920103 -379.919159 -379.962819 31.811 -1544.169127 -1552.720192 -1561.610740 -1437.931853 5923 gdb_5924 CC(C)(C#C)OC=O 3.44053 1.316740 1.204490 4.2807 68.14 -0.2722 0.0044 0.2766 1053.9180 0.126150 -383.727088 -383.717959 -383.717015 -383.760489 32.763 -1578.256671 -1586.748750 -1595.639298 -1472.203257 5924 gdb_5925 CC(C)(C#N)OC=O 3.46677 1.321460 1.212940 4.9886 63.01 -0.2923 -0.0137 0.2786 1028.8352 0.115648 -399.831291 -399.822452 -399.821508 -399.864627 30.832 -1495.040820 -1502.825697 -1511.123248 -1395.323992 5925 gdb_5926 CC(O)(CC=O)C#C 3.76021 1.215690 1.148800 2.9973 67.41 -0.2477 -0.0268 0.2208 1078.5293 0.125656 -383.711060 -383.701719 -383.700775 -383.745032 33.390 -1568.198957 -1576.558004 -1585.448552 -1462.503851 5926 gdb_5927 CC(O)(CC=O)C#N 3.77048 1.220650 1.154810 1.6916 62.27 -0.2658 -0.0438 0.2220 1053.4030 0.115293 -399.816144 -399.807157 -399.806213 -399.849983 31.344 -1485.535941 -1493.227947 -1501.525498 -1386.134751 5927 gdb_5928 CC(C)(CC=O)C=O 3.87832 1.193120 1.176850 0.3562 69.40 -0.2522 -0.0422 0.2100 1086.8410 0.149555 -384.963742 -384.954147 -384.953203 -384.998772 33.246 -1726.416566 -1736.393332 -1746.469871 -1608.014403 5928 gdb_5929 CC(C)(C=O)NC=O 4.03492 1.302110 1.265400 2.5276 65.83 -0.2588 -0.0425 0.2163 1014.3774 0.138888 -401.036348 -401.027000 -401.026056 -401.070383 32.757 -1623.373313 -1632.615893 -1642.099437 -1510.724152 5929 gdb_5930 CC(C)(OC=N)C=O 4.05119 1.200800 1.162560 3.1811 67.05 -0.2647 -0.0391 0.2256 1089.7550 0.138073 -401.007676 -400.998156 -400.997212 -401.043259 32.732 -1605.381375 -1614.516024 -1623.999567 -1493.703598 5930 gdb_5931 CC(C)(C=O)OC=O 4.04586 1.196150 1.159890 2.7072 62.23 -0.2703 -0.0461 0.2242 1068.9416 0.125857 -420.910028 -420.900726 -420.899782 -420.944726 31.758 -1556.377315 -1564.760207 -1573.650755 -1450.881757 5931 gdb_5932 CC(O)(CC=O)C=O 3.19806 1.322240 1.178550 2.4185 62.08 -0.2505 -0.0444 0.2061 1049.8235 0.125547 -420.890678 -420.881293 -420.880349 -420.925758 32.157 -1544.235016 -1552.565825 -1561.456373 -1438.979166 5932 gdb_5933 CC#CC(C)(C)CO 3.65689 1.026460 0.981190 1.4674 80.07 -0.2420 0.0582 0.3002 1319.8572 0.173330 -348.985338 -348.974576 -348.973632 -349.022382 37.287 -1876.301483 -1887.323679 -1898.586210 -1746.048185 5933 gdb_5934 CC#CC(C)(O)CO 3.91375 1.026420 0.982440 2.7465 73.00 -0.2472 0.0356 0.2828 1281.2209 0.150172 -384.915280 -384.905067 -384.904123 -384.951126 35.686 -1696.006225 -1705.595190 -1715.671729 -1578.116109 5934 gdb_5935 CCC(C)(C)C#CC 3.48201 1.022090 0.969350 0.1706 87.36 -0.2393 0.0671 0.3065 1381.7378 0.196906 -313.061392 -313.050496 -313.049552 -313.098394 38.468 -2060.359286 -2073.075128 -2085.523651 -1916.964694 5935 gdb_5936 CCC(C)(O)C#CC 3.70473 1.028950 0.973250 1.7459 80.29 -0.2469 0.0452 0.2921 1338.9026 0.173161 -348.989632 -348.978986 -348.978042 -349.026142 37.338 -1878.996007 -1890.090993 -1901.353525 -1748.407619 5936 gdb_5937 CC#CC(C)(C)OC 3.63388 1.062850 1.013900 0.9770 80.66 -0.2396 0.0536 0.2932 1310.0049 0.172530 -348.974044 -348.963283 -348.962339 -349.011385 37.015 -1869.214397 -1880.237220 -1891.499751 -1739.147469 5937 gdb_5938 CC(C)(CC#C)CO 4.26383 1.132920 1.124260 1.7133 76.51 -0.2587 0.0501 0.3088 1153.0022 0.173352 -348.974099 -348.964042 -348.963098 -349.008208 37.040 -1869.248910 -1880.713499 -1891.976031 -1737.153872 5938 gdb_5939 CC(C)(CC#N)CO 4.27185 1.141450 1.133700 4.8653 71.43 -0.2818 0.0312 0.3130 1122.5153 0.163170 -365.083186 -365.073499 -365.072555 -365.117166 34.891 -1789.097812 -1799.905400 -1810.574936 -1663.299201 5939 gdb_5940 CC(O)(CO)CC#C 4.45071 1.175030 1.164490 1.9488 69.30 -0.2626 0.0386 0.3013 1092.5894 0.150409 -384.908121 -384.898640 -384.897696 -384.941699 35.263 -1691.513888 -1701.562190 -1711.638729 -1572.200582 5940 gdb_5941 CC(O)(CO)CC#N 4.57195 1.165860 1.148050 6.1058 64.54 -0.2762 0.0314 0.3076 1078.2690 0.139747 -401.012653 -401.003341 -401.002396 -401.046350 33.493 -1608.504487 -1617.769658 -1627.252574 -1495.643229 5941 gdb_5942 CCC(C)(C)CC#C 4.15459 1.112880 1.103870 0.6671 83.75 -0.2589 0.0510 0.3099 1218.0776 0.197126 -313.051009 -313.040880 -313.039936 -313.085130 38.145 -2053.843860 -2067.041001 -2079.489525 -1908.641415 5942 gdb_5943 CCC(C)(C)CC#N 4.16035 1.121480 1.113210 4.0448 78.52 -0.3120 0.0319 0.3439 1187.0902 0.186983 -329.160352 -329.150597 -329.149653 -329.194338 35.991 -1973.853405 -1986.396055 -1998.251582 -1834.943620 5943 gdb_5944 CCC(C)(O)CC#C 4.38998 1.139000 1.119760 1.5518 76.83 -0.2556 0.0439 0.2995 1171.3210 0.172962 -348.979959 -348.969890 -348.968945 -349.014180 37.237 -1872.926112 -1884.383172 -1895.645076 -1740.901356 5944 gdb_5945 CCC(C)(O)CC#N 4.40710 1.146430 1.127410 4.7773 71.76 -0.2836 0.0256 0.3092 1141.7850 0.162905 -365.088675 -365.079051 -365.078107 -365.122619 35.012 -1792.542209 -1803.389330 -1814.058866 -1666.721007 5945 gdb_5946 CC(C)(CC#C)OC 2.93241 1.457890 1.262460 1.5577 76.73 -0.2492 0.0539 0.3030 1086.1225 0.172745 -348.967676 -348.957620 -348.956676 -349.002086 36.801 -1865.218419 -1876.683636 -1887.946168 -1733.312262 5946 gdb_5947 CC(C)(CC#N)OC 2.92704 1.482320 1.279830 4.6585 71.71 -0.2650 0.0346 0.2996 1054.5423 0.162559 -365.077244 -365.067559 -365.066614 -365.111484 34.682 -1785.369154 -1796.177997 -1806.846905 -1659.733695 5947 gdb_5948 CC(C)(CC=O)CO 4.04319 1.086370 1.071030 3.2509 71.61 -0.2470 -0.0214 0.2256 1185.1394 0.173276 -386.149663 -386.139542 -386.138597 -386.184961 35.834 -1842.741047 -1854.164848 -1865.426752 -1711.136094 5948 gdb_5949 CC(C)(CO)NC=O 4.03554 1.242100 1.204060 4.8066 68.49 -0.2466 0.0318 0.2784 1076.1283 0.162896 -402.224150 -402.214259 -402.213315 -402.258458 35.249 -1740.878138 -1751.557087 -1762.226622 -1615.029326 5949 gdb_5950 CC(C)(CO)OC=N 4.07866 1.141360 1.115040 2.6831 70.13 -0.2555 0.0294 0.2848 1151.6295 0.162185 -402.196698 -402.186743 -402.185799 -402.231337 35.225 -1723.651761 -1734.290549 -1744.960084 -1598.010654 5950 gdb_5951 CC(C)(CO)OC=O 4.09164 1.135870 1.111240 3.8854 65.25 -0.2688 0.0114 0.2802 1130.3891 0.149962 -422.099867 -422.090101 -422.089157 -422.134224 34.237 -1675.160376 -1685.029210 -1695.105749 -1556.079875 5951 gdb_5952 CC(O)(CO)CC=O 4.46361 1.083370 1.076400 4.3643 64.53 -0.2423 -0.0169 0.2254 1147.4062 0.149943 -422.082684 -422.072992 -422.072048 -422.117255 34.430 -1664.377889 -1674.293158 -1684.369698 -1545.431675 5952 gdb_5953 CCC(C)(C)CC=O 3.91095 1.102560 1.087740 2.6724 78.63 -0.2459 -0.0236 0.2223 1224.6232 0.197096 -350.225762 -350.215558 -350.214614 -350.261076 36.918 -2026.827087 -2039.976538 -2052.425062 -1882.117237 5953 gdb_5954 CCC(C)(C)NC=O 3.94447 1.217730 1.180970 3.6955 75.45 -0.2450 0.0324 0.2775 1140.3731 0.187000 -366.302619 -366.292818 -366.291874 -366.336528 36.169 -1926.451375 -1938.964532 -1950.820059 -1787.237248 5954 gdb_5955 CCC(C)(C)OC=O 2.73862 1.412470 1.193790 4.2485 72.26 -0.2671 0.0121 0.2791 1123.5262 0.173570 -386.177898 -386.168020 -386.167076 -386.212300 35.414 -1860.458763 -1872.035050 -1883.297581 -1728.291563 5955 gdb_5956 CCC(C)(O)CC=O 4.26727 1.061150 1.057890 3.2112 71.71 -0.2415 -0.0197 0.2217 1216.0471 0.173064 -386.157611 -386.147614 -386.146670 -386.192374 35.943 -1847.728488 -1859.230101 -1870.492632 -1715.787819 5956 gdb_5957 CC(C)(CC=O)OC 3.14860 1.291540 1.167560 3.4043 71.82 -0.2392 -0.0161 0.2231 1134.7641 0.172766 -386.146062 -386.135988 -386.135044 -386.181237 35.602 -1840.481387 -1851.934681 -1863.197213 -1708.799251 5957 gdb_5958 CC(C)(CCO)C#C 3.21913 1.143570 1.045080 1.8358 77.09 -0.2593 0.0590 0.3183 1224.7203 0.173647 -348.969245 -348.959093 -348.958149 -349.003926 37.019 -1866.202981 -1877.607957 -1888.870488 -1734.466879 5958 gdb_5959 CC(C)(CCO)C#N 3.24864 1.146420 1.051750 5.1211 71.76 -0.2780 0.0410 0.3190 1197.8034 0.163402 -365.078367 -365.068546 -365.067602 -365.112945 34.936 -1786.073847 -1796.797348 -1807.466883 -1660.650485 5959 gdb_5960 CC(N)(CCO)C#N 3.37398 1.151510 1.056310 4.0537 68.54 -0.2644 0.0326 0.2970 1173.1375 0.152469 -381.124815 -381.115120 -381.114175 -381.159286 34.483 -1666.616213 -1676.529600 -1686.605513 -1547.503082 5960 gdb_5961 CC(O)(CCO)C#C 3.39149 1.160370 1.054400 0.4286 69.99 -0.2625 0.0363 0.2988 1178.3666 0.149754 -384.897124 -384.887192 -384.886248 -384.931537 35.902 -1684.613171 -1694.378466 -1704.455006 -1565.823835 5961 gdb_5962 CC(O)(CCO)C#N 3.42237 1.162680 1.059550 4.1347 64.85 -0.2779 0.0170 0.2949 1152.6735 0.139437 -401.004043 -400.994472 -400.993528 -401.038317 33.818 -1603.101635 -1612.204280 -1621.687824 -1490.602449 5962 gdb_5963 CCCC(C)(C)C#C 3.16263 1.138730 1.041420 0.6978 84.39 -0.2565 0.0625 0.3190 1285.0812 0.197133 -313.050104 -313.039773 -313.038829 -313.084779 38.272 -2053.275964 -2066.346349 -2078.794872 -1908.421159 5963 gdb_5964 CCCC(C)(C)C#N 3.19060 1.141380 1.047840 4.1225 79.01 -0.3095 0.0443 0.3538 1258.1635 0.186916 -329.159720 -329.149725 -329.148781 -329.194249 36.188 -1973.456819 -1985.848867 -1997.704394 -1834.887772 5964 gdb_5965 CCCC(C)(N)C#N 3.31497 1.145940 1.052500 3.0187 75.88 -0.2656 0.0353 0.3010 1233.4437 0.175983 -345.205700 -345.195844 -345.194900 -345.240087 35.720 -1853.705512 -1865.295603 -1876.558134 -1721.424732 5965 gdb_5966 CCCC(C)(O)C#C 3.33137 1.154520 1.050280 1.0975 77.36 -0.2623 0.0384 0.3007 1239.0477 0.173208 -348.977709 -348.967586 -348.966641 -349.012196 37.155 -1871.514217 -1882.937391 -1894.199295 -1739.656378 5966 gdb_5967 CCCC(C)(O)C#N 3.35733 1.156700 1.054860 3.4555 72.16 -0.2970 0.0194 0.3164 1213.5754 0.162920 -365.085162 -365.075395 -365.074451 -365.119522 35.076 -1790.337770 -1801.095157 -1811.764693 -1664.777612 5967 gdb_5968 CCNC(C)(C)C#N 3.18106 1.212740 1.102010 4.2823 76.04 -0.2381 0.0366 0.2747 1200.2812 0.175272 -345.196036 -345.186124 -345.185180 -345.230628 35.697 -1847.641265 -1859.196215 -1870.458747 -1715.489124 5968 gdb_5969 CCOC(C)(C)C#C 3.14465 1.269620 1.141970 1.3856 77.86 -0.2493 0.0480 0.2973 1179.9419 0.172446 -348.967549 -348.957310 -348.956366 -349.003349 36.948 -1865.138726 -1876.489108 -1887.751640 -1734.104806 5969 gdb_5970 CCOC(C)(C)C#N 3.16647 1.274200 1.149650 4.7050 72.60 -0.2721 0.0289 0.3010 1154.1191 0.162156 -365.075320 -365.065413 -365.064469 -365.110757 34.929 -1784.161827 -1794.831362 -1805.500898 -1659.277496 5970 gdb_5971 CC(C)(COC)C#C 3.39343 1.211050 1.121820 0.9783 77.90 -0.2580 0.0552 0.3132 1183.7285 0.173157 -348.966737 -348.956579 -348.955635 -349.001305 36.549 -1864.629188 -1876.030399 -1887.292931 -1732.822178 5971 gdb_5972 CC(C)(COC)C#N 3.42532 1.214050 1.129160 3.7967 72.58 -0.2725 0.0361 0.3086 1156.9909 0.162965 -365.075458 -365.065639 -365.064695 -365.109884 34.467 -1784.248423 -1794.973179 -1805.642715 -1658.729680 5972 gdb_5973 COCC(C)(N)C#N 2.75593 1.453260 1.219240 3.4431 69.14 -0.2675 0.0342 0.3016 1087.3119 0.152073 -381.119132 -381.109483 -381.108539 -381.153401 33.966 -1663.050080 -1672.992332 -1683.068872 -1543.810192 5973 gdb_5974 COCC(C)(O)C#C 3.62081 1.226140 1.134530 2.5076 70.74 -0.2570 0.0389 0.2959 1137.5313 0.149812 -384.891978 -384.882278 -384.881333 -384.926066 35.039 -1681.384010 -1691.294887 -1701.370799 -1562.390733 5974 gdb_5975 COCC(C)(O)C#N 3.65282 1.230270 1.141690 5.0560 65.59 -0.2868 0.0181 0.3049 1111.2231 0.139434 -400.998676 -400.989291 -400.988346 -401.032626 33.061 -1599.733794 -1608.953156 -1618.436072 -1487.031295 5975 gdb_5976 CC(C)(CCO)C=O 3.43882 1.082470 1.027420 3.3664 71.72 -0.2474 -0.0189 0.2285 1233.1310 0.173379 -386.149546 -386.139310 -386.138366 -386.185078 35.867 -1842.667628 -1854.019266 -1865.281798 -1711.209513 5976 gdb_5977 CC(O)(CCO)C=O 3.40131 1.350590 1.244880 4.0316 64.25 -0.2440 -0.0201 0.2240 1041.8757 0.150399 -422.083417 -422.073925 -422.072980 -422.117709 34.085 -1664.837853 -1674.878624 -1684.954536 -1545.716564 5977 gdb_5978 CCCC(C)(C)C=O 3.35032 1.083700 1.025700 2.6938 79.03 -0.2449 -0.0167 0.2282 1293.4203 0.196856 -350.230182 -350.219762 -350.218818 -350.265760 37.110 -2029.600677 -2042.614586 -2055.063110 -1885.056489 5978 gdb_5979 CCCC(C)(O)C=O 3.12947 1.169610 1.063750 2.9426 71.85 -0.2488 -0.0231 0.2257 1225.8884 0.172871 -386.157404 -386.147094 -386.146150 -386.192924 36.211 -1847.598594 -1858.903796 -1870.166328 -1716.132949 5979 gdb_5980 CCOC(C)(C)C=O 3.72119 1.147200 1.098140 2.7456 72.00 -0.2508 -0.0248 0.2260 1200.8006 0.172311 -386.151416 -386.141053 -386.140109 -386.189349 35.838 -1843.841070 -1855.113014 -1866.375546 -1713.889604 5980 gdb_5981 CC(C)(COC)C=O 2.92344 1.324740 1.150820 1.7351 72.30 -0.2498 -0.0204 0.2295 1152.9098 0.173076 -386.146306 -386.136147 -386.135203 -386.181357 35.334 -1840.634499 -1852.034455 -1863.296987 -1708.874552 5981 gdb_5982 COCC(C)(O)C=O 3.34844 1.256830 1.153150 2.9514 65.23 -0.2531 -0.0295 0.2236 1120.3566 0.149686 -422.073931 -422.064143 -422.063199 -422.108954 33.943 -1658.885302 -1668.740331 -1678.816871 -1540.222723 5982 gdb_5983 CC(C)(CCO)CO 3.89894 0.983210 0.962260 0.0065 74.37 -0.2604 0.0689 0.3294 1317.9866 0.197173 -387.334938 -387.324212 -387.323268 -387.370367 38.446 -1958.660157 -1971.481421 -1983.929944 -1813.766446 5983 gdb_5984 CC(O)(CO)CCO 4.17068 0.993800 0.967790 2.1145 67.00 -0.2540 0.0504 0.3044 1274.0160 0.174493 -423.268277 -423.258232 -423.257287 -423.302924 36.598 -1780.496547 -1791.967411 -1803.229315 -1648.227062 5984 gdb_5985 CCC(C)(C)CCO 3.73901 0.974110 0.948500 1.2979 81.51 -0.2606 0.0725 0.3331 1386.2680 0.220706 -351.410659 -351.399741 -351.398797 -351.446658 39.637 -2142.508999 -2156.987514 -2170.622029 -1984.858030 5985 gdb_5986 CCC(C)(C)COC 3.91061 1.035450 1.019140 0.9966 82.33 -0.2512 0.0770 0.3282 1339.7471 0.220348 -351.407938 -351.397068 -351.396124 -351.443504 39.108 -2140.801547 -2155.310182 -2168.944698 -1982.878867 5986 gdb_5987 CCC(C)(O)CCO 4.02684 0.994320 0.964530 0.2204 74.47 -0.2575 0.0630 0.3204 1331.1020 0.197227 -387.342899 -387.332341 -387.331397 -387.377987 38.415 -1963.655756 -1976.582441 -1989.030965 -1818.548065 5987 gdb_5988 CCC(C)(O)COC 4.22973 1.058960 1.038260 2.1098 75.35 -0.2551 0.0753 0.3304 1285.1279 0.197168 -387.340255 -387.329811 -387.328867 -387.375284 37.668 -1961.996622 -1974.994844 -1987.443367 -1816.851908 5988 gdb_5989 CCCC(C)(C)CC 3.67654 0.971540 0.947260 0.0047 88.78 -0.2934 0.0757 0.3692 1450.1416 0.244181 -315.490873 -315.479782 -315.478838 -315.526768 40.882 -2329.177239 -2345.324928 -2360.145435 -2158.346071 5989 gdb_5990 CCCC(C)(C)CO 3.82944 0.980580 0.960870 1.2990 81.61 -0.2633 0.0717 0.3350 1382.0187 0.220618 -351.415036 -351.404120 -351.403175 -351.450514 39.693 -2145.255606 -2159.735376 -2173.369264 -1987.277705 5990 gdb_5991 CCCC(C)(C)OC 3.02459 1.160950 1.064240 1.0832 82.08 -0.2454 0.0794 0.3247 1310.8900 0.220146 -351.410877 -351.400007 -351.399063 -351.446540 39.382 -2142.645796 -2157.154431 -2170.788947 -1984.783984 5991 gdb_5992 CCCC(C)(O)CC 3.95255 0.990430 0.962090 1.2506 81.79 -0.2591 0.0642 0.3233 1396.2616 0.220642 -351.422873 -351.412100 -351.411156 -351.458097 39.676 -2150.173394 -2164.742898 -2178.377413 -1992.036106 5992 gdb_5993 CCCC(C)(O)CO 4.13069 1.001930 0.977780 2.2086 74.65 -0.2537 0.0620 0.3157 1328.5921 0.197556 -387.347737 -387.337304 -387.336360 -387.382666 38.130 -1966.691645 -1979.696769 -1992.145292 -1821.484179 5993 gdb_5994 CCC(C)(C)OCC 2.54882 1.358690 1.139610 0.9810 82.11 -0.2440 0.0802 0.3242 1246.2738 0.220099 -351.416092 -351.405285 -351.404341 -351.451706 39.444 -2145.918255 -2160.466424 -2174.100939 -1988.025696 5994 gdb_5995 CCOC(C)(C)CO 3.75961 1.089480 1.054530 0.3949 75.11 -0.2452 0.0718 0.3170 1266.2067 0.196566 -387.338250 -387.327567 -387.326623 -387.373730 38.259 -1960.738467 -1973.586714 -1986.035237 -1815.876759 5995 gdb_5996 CC(C)(CCO)OC 3.06769 1.157610 1.062970 2.0566 74.50 -0.2467 0.0756 0.3223 1252.1016 0.196928 -387.331269 -387.320674 -387.319730 -387.366629 38.078 -1956.357826 -1969.261294 -1981.709818 -1811.420818 5996 gdb_5997 CC(C)(CO)COC 4.05624 1.045700 1.032850 2.2681 75.25 -0.2512 0.0705 0.3217 1274.8642 0.196915 -387.330149 -387.319507 -387.318563 -387.365325 37.833 -1955.655016 -1968.528991 -1980.977515 -1810.602546 5997 gdb_5998 CC(C)(COC)OC 3.95671 1.092550 1.072570 0.1254 75.61 -0.2472 0.0813 0.3285 1260.7860 0.196307 -387.325710 -387.315016 -387.314071 -387.361291 37.644 -1952.869504 -1965.710848 -1978.158744 -1808.071175 5998 gdb_5999 COCC(C)(O)CO 3.42791 1.175840 1.099410 1.9559 68.00 -0.2553 0.0636 0.3188 1190.0037 0.173739 -423.261971 -423.251781 -423.250837 -423.296735 36.365 -1776.539475 -1787.919351 -1799.181882 -1644.343409 5999 gdb_6000 CC(=O)C(C)(C)C#C 2.71625 1.741030 1.419180 2.8755 73.65 -0.2427 -0.0144 0.2283 982.0518 0.149076 -347.793190 -347.783411 -347.782467 -347.827556 35.417 -1756.069504 -1765.931435 -1776.007975 -1637.506698 6000 gdb_6001 CC(=O)C(C)(C)C#N 2.72969 1.761640 1.432160 5.7915 68.46 -0.2635 -0.0324 0.2311 956.7517 0.138816 -363.901158 -363.891724 -363.890779 -363.935253 33.366 -1675.216224 -1684.405466 -1693.888382 -1562.860738 6001 gdb_6002 CC(=O)C(C)(O)C#C 2.46476 1.753940 1.631970 2.6775 67.08 -0.2452 -0.0260 0.2192 924.0109 0.125155 -383.722836 -383.713194 -383.712250 -383.757008 34.343 -1575.588503 -1583.758670 -1592.649217 -1470.018899 6002 gdb_6003 CC(=O)C(C)(O)C#N 2.67004 1.763650 1.523450 4.1190 61.84 -0.2625 -0.0415 0.2210 911.9746 0.114811 -399.825859 -399.816594 -399.815649 -399.860374 32.256 -1491.632191 -1499.149749 -1507.446673 -1392.655197 6003 gdb_6004 CC(C)(C#C)C(=O)N 2.68265 1.860940 1.440640 2.9388 70.37 -0.2418 0.0311 0.2730 938.8243 0.139215 -363.872955 -363.863498 -363.862554 -363.906883 34.741 -1657.518588 -1666.693397 -1676.176940 -1545.058307 6004 gdb_6005 CC(C)(C#N)C(=O)N 2.66293 1.902150 1.461600 0.6660 65.23 -0.2650 0.0130 0.2780 912.1952 0.128971 -379.980747 -379.971656 -379.970711 -380.014411 32.649 -1576.554867 -1585.070164 -1593.960084 -1470.306298 6005 gdb_6006 CC([NH3+])(C#C)C([O-])=O 2.71898 1.802870 1.519070 4.9407 62.84 -0.2547 0.0116 0.2664 898.8324 0.116895 -399.796268 -399.787654 -399.786709 -399.829214 31.582 -1473.063572 -1480.989638 -1489.286562 -1373.102016 6006 gdb_6007 CC(N)(C#N)C(N)=O 2.67884 1.918760 1.485310 2.0231 61.81 -0.2600 0.0023 0.2622 887.9612 0.118061 -396.023096 -396.014168 -396.013224 -396.056385 32.139 -1454.525074 -1462.253475 -1470.551026 -1354.418563 6007 gdb_6008 CC(O)(C#C)C(N)=O 2.58490 1.728440 1.661780 3.1656 63.37 -0.2437 0.0103 0.2540 895.5696 0.115380 -399.796851 -399.787613 -399.786669 -399.830389 33.594 -1473.429410 -1480.963911 -1489.261462 -1373.839339 6008 gdb_6009 CC(O)(C#N)C(N)=N 2.60175 1.913010 1.542000 3.4327 62.81 -0.2704 -0.0137 0.2567 886.4190 0.117562 -395.993968 -395.985238 -395.984294 -396.026860 32.018 -1436.246992 -1444.099639 -1452.397191 -1335.891360 6009 gdb_6010 CC(O)(C#N)C(N)=O 2.70861 1.816820 1.552330 5.1318 58.21 -0.2618 -0.0014 0.2604 875.8814 0.105176 -415.900949 -415.892159 -415.891215 -415.934147 31.408 -1390.147671 -1397.074115 -1404.778670 -1296.721621 6010 gdb_6011 CC(=O)C(C)(C)C=O 2.41762 1.852530 1.516980 1.3789 68.70 -0.2495 -0.0551 0.1944 951.5906 0.149226 -384.977332 -384.967579 -384.966635 -385.012015 34.165 -1734.944413 -1744.822032 -1754.898572 -1616.324505 6011 gdb_6012 CC(=O)C(C)(O)C=O 2.44281 1.952650 1.544370 1.4714 61.87 -0.2571 -0.0599 0.1971 901.4576 0.125996 -420.910305 -420.901208 -420.900264 -420.943793 32.334 -1556.551135 -1565.062667 -1573.953214 -1450.296291 6012 gdb_6013 CC(C)(C=O)C(=O)N 2.70875 1.620100 1.550480 3.4716 64.93 -0.2449 -0.0291 0.2158 941.7793 0.139197 -401.049564 -401.040050 -401.039106 -401.083991 33.672 -1631.666472 -1640.804886 -1650.288429 -1519.263295 6013 gdb_6014 CC(O)(C=O)C(N)=O 2.92330 1.753790 1.452150 4.5806 57.94 -0.2484 -0.0345 0.2139 899.7156 0.115287 -436.974764 -436.965524 -436.964580 -437.008772 32.408 -1448.395566 -1455.928184 -1464.225736 -1348.844401 6014 gdb_6015 CC(C)C(C)(C)C#C 2.52485 1.673790 1.360040 0.5638 83.51 -0.2573 0.0612 0.3185 1069.2119 0.196700 -313.049159 -313.038888 -313.037943 -313.083162 38.911 -2052.682968 -2065.791003 -2078.238899 -1907.406477 6015 gdb_6016 CC(C)C(C)(C)C#N 2.52563 1.700630 1.372970 3.9474 78.12 -0.3089 0.0436 0.3525 1042.4395 0.186539 -329.159039 -329.149098 -329.148154 -329.192994 36.795 -1973.029486 -1985.455419 -1997.310946 -1834.100248 6016 gdb_6017 CC(C)C(C)(N)C#N 2.56352 1.731260 1.382660 4.4962 74.64 -0.2584 0.0310 0.2893 1016.8878 0.175299 -345.202239 -345.192368 -345.191424 -345.236034 36.526 -1851.533703 -1863.114382 -1874.376913 -1718.881438 6017 gdb_6018 CC(C)C(C)(O)C#C 2.63218 1.722980 1.373020 1.1489 76.45 -0.2622 0.0366 0.2988 1022.1972 0.173054 -348.977724 -348.967724 -348.966780 -349.011409 37.659 -1871.523630 -1883.023987 -1894.286519 -1739.162529 6018 gdb_6019 CC(C)C(C)(O)C#N 2.62789 1.747010 1.385230 3.2651 71.27 -0.2952 0.0185 0.3137 996.9972 0.162650 -365.085550 -365.075862 -365.074918 -365.119136 35.656 -1790.581244 -1801.388204 -1812.057739 -1664.535393 6019 gdb_6020 CC(N)C(C)(N)C#N 2.60329 1.718640 1.404480 5.7723 71.35 -0.2421 0.0408 0.2828 993.6639 0.164372 -361.244767 -361.234931 -361.233987 -361.278481 36.247 -1729.616234 -1740.329696 -1750.999231 -1603.290515 6020 gdb_6021 CC(O)C(C)(C)C#C 2.57553 1.708310 1.377880 1.2628 76.43 -0.2510 0.0517 0.3027 1019.2065 0.173101 -348.978230 -348.968169 -348.967225 -349.011986 37.768 -1871.841149 -1883.303229 -1894.565760 -1739.524601 6021 gdb_6022 CC(O)C(C)(C)C#N 2.57455 1.734470 1.392310 3.5154 71.21 -0.2817 0.0341 0.3158 992.7853 0.162845 -365.087401 -365.077668 -365.076724 -365.121030 35.691 -1791.742763 -1802.521485 -1813.191021 -1665.723896 6022 gdb_6023 CC(O)C(C)(N)C#N 2.65475 1.771780 1.400870 2.4450 68.04 -0.2730 0.0232 0.2962 964.0427 0.152490 -381.135943 -381.126624 -381.125680 -381.169100 34.641 -1673.599133 -1683.748464 -1693.825004 -1553.661456 6023 gdb_6024 CC(O)C(C)(O)C#C 2.67913 1.742360 1.404040 2.4843 69.49 -0.2623 0.0346 0.2969 974.3105 0.149077 -384.902454 -384.892504 -384.891560 -384.936207 36.669 -1687.957794 -1697.711794 -1707.788334 -1568.754302 6024 gdb_6025 CC(O)C(C)(O)C#N 2.71731 1.810970 1.413410 4.7354 64.24 -0.2850 0.0178 0.3028 941.0401 0.139114 -401.013005 -401.003652 -401.002708 -401.046243 34.240 -1608.725371 -1617.964813 -1627.448357 -1495.576085 6025 gdb_6026 CC(C)(C#N)N(C)C 2.62819 1.762900 1.440760 4.0795 75.29 -0.2250 0.0372 0.2622 997.0512 0.174826 -345.185472 -345.175754 -345.174810 -345.219052 35.810 -1841.012260 -1852.688947 -1863.951479 -1708.225080 6026 gdb_6027 CC(C)C(C)(C)C=O 2.28570 1.787200 1.436630 2.4116 77.93 -0.2463 -0.0184 0.2279 1043.9711 0.196897 -350.228065 -350.217939 -350.216995 -350.262139 37.531 -2028.272240 -2041.470637 -2053.919161 -1882.784279 6027 gdb_6028 CC(C)C(C)(O)C=O 2.43207 1.756640 1.462620 2.8121 70.85 -0.2498 -0.0249 0.2249 1001.2866 0.172595 -386.157331 -386.147143 -386.146198 -386.191962 36.744 -1847.552786 -1858.934544 -1870.196448 -1715.529285 6028 gdb_6029 CC(O)C(C)(C)C=O 2.34909 1.855620 1.448650 1.5380 71.14 -0.2481 -0.0203 0.2278 991.2024 0.173134 -386.156859 -386.146842 -386.145898 -386.190879 36.491 -1847.256602 -1858.745664 -1870.008195 -1714.849693 6029 gdb_6030 CC(O)C(C)(O)C=O 2.56019 1.808500 1.467280 2.6798 63.82 -0.2510 -0.0284 0.2227 948.0715 0.149291 -422.087375 -422.077542 -422.076598 -422.122064 35.218 -1667.321533 -1677.148324 -1687.224864 -1548.449366 6030 gdb_6031 CC(=O)C(C)(C)CO 3.03460 1.492870 1.299660 1.3187 70.85 -0.2387 -0.0093 0.2294 1049.0178 0.173218 -386.162500 -386.152260 -386.151316 -386.197251 36.663 -1850.796380 -1862.145508 -1873.408039 -1718.848180 6031 gdb_6032 CC(=O)C(C)(O)CO 3.05036 1.505560 1.381640 2.3844 64.09 -0.2397 -0.0124 0.2274 996.7300 0.149752 -422.094790 -422.084963 -422.084019 -422.129519 35.160 -1671.974513 -1681.805069 -1691.881608 -1553.127446 6032 gdb_6033 CC(C)(C[NH3+])C([O-])=O 3.00652 1.547120 1.329800 14.2106 72.13 -0.1701 -0.0281 0.1420 1008.8246 0.163720 -402.168382 -402.158804 -402.157859 -402.202386 34.791 -1705.883217 -1716.758575 -1727.427483 -1579.843641 6033 gdb_6034 CC(C)(CO)C(=O)N 3.06876 1.528860 1.321020 2.0521 67.20 -0.2410 0.0355 0.2765 1012.1446 0.162554 -402.235099 -402.224737 -402.223793 -402.270679 36.522 -1747.748734 -1758.132126 -1768.801661 -1622.698113 6034 gdb_6035 CC(N)(C[NH3+])C([O-])=O 2.94474 1.522560 1.422840 4.9284 63.41 -0.2443 0.0234 0.2677 981.2842 0.154385 -418.290159 -418.281242 -418.280298 -418.323271 33.166 -1633.695209 -1644.096170 -1654.172710 -1513.473269 6035 gdb_6036 CC([NH3+])(CO)C([O-])=O 2.95841 1.527530 1.423910 4.4328 59.82 -0.2511 0.0141 0.2652 959.8065 0.141505 -438.168801 -438.159972 -438.159028 -438.201917 32.523 -1569.812910 -1579.380540 -1588.864083 -1456.331045 6036 gdb_6037 CC(O)(C[NH3+])C([O-])=O 2.40616 1.811340 1.649520 3.7704 59.71 -0.2495 0.0154 0.2648 912.5844 0.141752 -438.175773 -438.167042 -438.166097 -438.209024 32.069 -1574.187903 -1583.817028 -1593.299944 -1460.790751 6037 gdb_6038 CC(O)(CO)C(N)=O 3.07903 1.534580 1.420020 2.9983 60.41 -0.2389 0.0341 0.2730 958.4544 0.139951 -438.170758 -438.161302 -438.160358 -438.204600 34.469 -1571.040945 -1580.215127 -1589.698670 -1458.014651 6038 gdb_6039 CCC(C)(C)C(=O)C 2.95038 1.460550 1.271930 2.5002 77.94 -0.2361 -0.0076 0.2284 1112.0773 0.196663 -350.237857 -350.227416 -350.226472 -350.273198 37.888 -2034.416808 -2047.417540 -2059.866063 -1889.723901 6039 gdb_6040 CCC(C)(C)C(=O)N 2.85357 1.478910 1.348870 3.3182 74.52 -0.2376 0.0373 0.2749 1069.3029 0.186481 -366.310682 -366.300388 -366.299444 -366.345932 37.440 -1931.510980 -1943.714775 -1955.570303 -1793.138343 6040 gdb_6041 CCC(C)([NH3+])C([O-])=O 3.00456 1.515620 1.344250 5.0249 66.84 -0.2458 0.0246 0.2704 1022.3250 0.164367 -402.244102 -402.234790 -402.233846 -402.277911 34.202 -1753.398198 -1764.440474 -1775.110009 -1627.236259 6041 gdb_6042 CCC(C)(O)C(C)=O 2.90848 1.473630 1.367280 2.5521 71.23 -0.2385 -0.0092 0.2292 1056.6570 0.172746 -386.169842 -386.159582 -386.158638 -386.205046 36.851 -1855.403551 -1866.740129 -1878.002660 -1723.739613 6042 gdb_6043 CCC(C)(O)C(N)=O 3.03093 1.510460 1.352600 2.5699 67.41 -0.2330 0.0330 0.2659 1023.8937 0.163320 -402.245033 -402.235337 -402.234393 -402.278980 35.815 -1753.982409 -1764.783721 -1775.453257 -1627.907066 6043 gdb_6044 C[NH2+]C(C)(C)C([O-])=O 2.92606 1.627970 1.370160 4.8998 67.25 -0.2448 0.0226 0.2674 998.4762 0.164343 -402.234420 -402.225231 -402.224286 -402.267817 33.833 -1747.322656 -1758.442115 -1769.111023 -1620.902183 6044 gdb_6045 CC(=O)C(C)(C)OC 2.83529 1.642980 1.366250 2.5769 71.36 -0.2399 -0.0103 0.2295 1025.8172 0.172441 -386.157992 -386.147760 -386.146815 -386.193342 36.402 -1847.967569 -1859.321717 -1870.583621 -1716.395247 6045 gdb_6046 CC(C)(C(=O)N)OC 2.97072 1.646070 1.387310 3.2067 67.77 -0.2392 0.0388 0.2779 992.9727 0.162527 -402.233631 -402.223648 -402.222704 -402.268516 35.810 -1746.827551 -1757.448769 -1768.118304 -1621.340811 6046 gdb_6047 CC(C)C(C)(C)CO 2.82586 1.426690 1.231870 1.3802 80.83 -0.2630 0.0717 0.3347 1149.1694 0.220661 -351.410831 -351.400022 -351.399078 -351.445992 40.181 -2142.616930 -2157.163844 -2170.798360 -1984.440109 6047 gdb_6048 CC(C)C(C)(O)CO 2.97322 1.486900 1.259800 2.2245 73.89 -0.2537 0.0614 0.3151 1093.3459 0.197484 -387.345222 -387.334883 -387.333939 -387.379578 38.628 -1965.113459 -1978.177569 -1990.626093 -1819.546432 6048 gdb_6049 CC(O)C(C)(C)CO 2.90514 1.452810 1.257670 2.6431 74.09 -0.2606 0.0669 0.3275 1093.7683 0.196959 -387.339337 -387.328759 -387.327815 -387.373875 39.044 -1961.420569 -1974.334704 -1986.783228 -1815.967748 6049 gdb_6050 CC(O)C(C)(O)CO 3.00682 1.509260 1.280200 2.0802 66.58 -0.2581 0.0519 0.3101 1041.9134 0.174365 -423.275933 -423.266160 -423.265216 -423.309551 36.952 -1785.300756 -1796.942303 -1808.204834 -1652.385564 6050 gdb_6051 CCC(C)(C)C(C)C 2.76644 1.390860 1.209430 0.0842 87.88 -0.2931 0.0740 0.3670 1213.1848 0.244209 -315.486417 -315.475511 -315.474567 -315.521486 41.328 -2326.381058 -2342.644837 -2357.465344 -2155.031568 6051 gdb_6052 CCC(C)(C)C(C)O 2.81378 1.423610 1.235090 1.3576 80.78 -0.2582 0.0693 0.3275 1159.0993 0.220610 -351.416744 -351.406074 -351.405130 -351.451270 40.216 -2146.327391 -2160.961528 -2174.596044 -1987.752102 6052 gdb_6053 CCC(C)(O)C(C)C 2.86929 1.419490 1.235540 1.3356 80.98 -0.2584 0.0667 0.3251 1162.9722 0.220380 -351.420741 -351.410008 -351.409064 -351.455426 40.298 -2148.835545 -2163.430149 -2177.064664 -1990.360029 6053 gdb_6054 CCC(C)(O)C(C)O 2.99737 1.486870 1.266420 2.2886 74.10 -0.2539 0.0634 0.3172 1099.7467 0.197420 -387.352042 -387.341825 -387.340880 -387.386054 38.570 -1969.393071 -1982.533737 -1994.981633 -1823.610180 6054 gdb_6055 CC(C)C(C)(C)OC 2.76544 1.524240 1.296710 1.0193 81.36 -0.2452 0.0765 0.3217 1128.5917 0.219999 -351.408448 -351.397728 -351.396784 -351.443160 39.927 -2141.121576 -2155.724338 -2169.358854 -1982.663004 6055 gdb_6056 COC(C)(C)C(C)O 2.83479 1.537500 1.315940 1.5739 74.18 -0.2497 0.0693 0.3190 1078.5800 0.196326 -387.337166 -387.326579 -387.325635 -387.371861 38.854 -1960.058247 -1972.966735 -1985.415258 -1814.703945 6056 gdb_6057 CC(=O)C#CC(=O)C 5.08644 0.825340 0.805690 3.1424 70.95 -0.2715 -0.0717 0.1998 1427.5988 0.102822 -382.547171 -382.537788 -382.536844 -382.583167 30.368 -1465.699754 -1472.255341 -1479.959896 -1374.645688 6057 gdb_6058 CC(=O)C#CC(=O)N 5.37250 0.842720 0.793660 3.2733 67.12 -0.2707 -0.0691 0.2016 1392.6312 0.092732 -398.617286 -398.608188 -398.607244 -398.652687 30.000 -1361.093376 -1366.938623 -1374.050182 -1276.043317 6058 gdb_6059 NC(=[NH2+])C#CC([O-])=O 5.58832 0.837260 0.827920 15.0512 77.70 -0.2070 -0.0825 0.1245 1340.2604 0.081224 -414.632712 -414.623253 -414.622309 -414.668877 30.434 -1222.169159 -1226.898694 -1233.417258 -1143.975890 6059 gdb_6060 C(#CC(=O)N)C(=O)N 5.69480 0.878530 0.767390 1.0071 62.97 -0.2673 -0.0609 0.2063 1357.8921 0.082453 -414.688052 -414.679052 -414.678108 -414.724261 29.707 -1256.895507 -1261.913069 -1268.431632 -1178.729848 6060 gdb_6061 CC(N)=[NH+]CC([O-])=O 5.04658 1.031530 0.865890 7.5841 64.74 -0.2456 0.0078 0.2533 1267.5424 0.129229 -417.111816 -417.102874 -417.101930 -417.146010 31.396 -1522.125991 -1530.734159 -1539.624707 -1415.953978 6061 gdb_6062 NC(N)=[NH+]CC([O-])=O 5.21550 1.034580 0.870530 7.5300 61.15 -0.2435 0.0213 0.2648 1232.2110 0.119309 -433.168202 -433.159786 -433.158842 -433.201838 30.369 -1408.904542 -1416.953600 -1425.251152 -1308.759753 6062 gdb_6063 CC(=[NH2+])NCC([O-])=O 5.04672 1.031590 0.865940 7.5854 64.74 -0.2455 0.0078 0.2533 1267.4784 0.129228 -417.111817 -417.102873 -417.101929 -417.146017 31.400 -1522.126618 -1530.733532 -1539.624079 -1415.958371 6063 gdb_6064 CC(=N)OCC(C)=O 4.95573 1.024710 0.863180 2.7416 67.00 -0.2588 -0.0236 0.2352 1316.3913 0.138559 -401.024153 -401.014576 -401.013632 -401.060167 32.151 -1615.720841 -1624.819721 -1634.303265 -1504.313521 6064 gdb_6065 CC(=O)CCC(=O)C 5.02295 0.909070 0.813590 1.8820 69.65 -0.2473 -0.0130 0.2343 1414.6332 0.149357 -384.991974 -384.982065 -384.981121 -385.028563 33.283 -1744.132400 -1753.912128 -1763.988667 -1626.708523 6065 gdb_6066 CC(=O)CCC(=O)N 5.16998 0.914660 0.822180 2.3498 65.93 -0.2449 -0.0089 0.2359 1370.2960 0.139339 -401.063276 -401.053610 -401.052666 -401.099384 32.851 -1640.270875 -1649.313908 -1658.797451 -1528.922541 6066 gdb_6067 CC(=O)CNC(=O)C 5.10810 0.988980 0.841420 2.1122 66.77 -0.2415 -0.0285 0.2131 1340.4757 0.138702 -401.061937 -401.051947 -401.051003 -401.101291 32.510 -1639.430641 -1648.270360 -1657.753904 -1530.119201 6067 gdb_6068 CC(=O)CNC(=O)N 5.00017 1.030860 0.888950 1.8350 62.79 -0.2486 -0.0237 0.2249 1263.5379 0.129052 -417.123299 -417.114154 -417.113209 -417.158407 31.654 -1529.331677 -1537.812461 -1546.702381 -1423.733207 6068 gdb_6069 CC(=O)COC(=O)C 4.50961 1.203110 1.186800 2.6010 61.96 -0.2532 -0.0175 0.2357 1092.0758 0.126628 -420.935513 -420.926152 -420.925208 -420.971027 31.132 -1572.369382 -1580.715251 -1589.605799 -1467.385871 6069 gdb_6070 CC(=O)COC(=O)N 4.55085 1.218600 1.205350 1.9634 58.17 -0.2497 -0.0146 0.2351 1053.0129 0.116582 -436.999960 -436.991052 -436.990107 -437.034594 30.559 -1464.206283 -1471.947234 -1480.244158 -1365.047938 6070 gdb_6071 CC(=O)NCC(=O)N 5.22198 1.006150 0.852470 3.0559 62.96 -0.2382 0.0153 0.2535 1291.2691 0.128635 -417.133225 -417.123498 -417.122553 -417.170644 32.174 -1535.560331 -1543.675905 -1552.565825 -1431.412035 6071 gdb_6072 CC(=O)OCC(=O)N 4.42141 1.251490 1.230620 2.8194 58.26 -0.2550 0.0159 0.2709 1035.9462 0.116767 -437.005379 -436.996403 -436.995459 -437.040341 30.547 -1467.606754 -1475.305034 -1483.602586 -1368.654232 6072 gdb_6073 NC(=[NH2+])CCC([O-])=O 4.69758 1.193200 1.014000 8.2044 62.74 -0.2362 0.0061 0.2423 1114.8911 0.130726 -417.115868 -417.107538 -417.106593 -417.149247 30.169 -1524.668657 -1533.660861 -1542.550781 -1417.985225 6073 gdb_6074 NC(=[NH2+])NCC([O-])=O 5.21551 1.034650 0.870590 7.5305 61.15 -0.2434 0.0213 0.2648 1232.1423 0.119311 -433.168200 -433.159784 -433.158840 -433.201838 30.369 -1408.903287 -1416.952345 -1425.249897 -1308.759753 6074 gdb_6075 NC(=[NH2+])OCC([O-])=O 5.20795 1.043090 0.874000 16.1685 60.02 -0.1702 -0.0313 0.1389 1216.6476 0.104005 -452.987506 -452.978057 -452.977113 -453.023537 31.711 -1307.787114 -1314.299403 -1322.003958 -1215.882774 6075 gdb_6076 C(CC(=O)N)C(=O)N 5.33604 0.920840 0.833790 2.1282 62.23 -0.2450 0.0286 0.2736 1324.5324 0.129416 -417.134409 -417.125051 -417.124107 -417.169924 32.361 -1536.303302 -1544.650427 -1553.540974 -1430.960228 6076 gdb_6077 C(C(=O)N)NC(=O)N 5.11121 1.048770 0.900600 2.2868 58.93 -0.2456 0.0201 0.2657 1216.0295 0.118951 -433.194491 -433.185566 -433.184622 -433.229089 31.296 -1425.401126 -1433.130782 -1441.428334 -1325.860001 6077 gdb_6078 C(C(=O)N)OC(=O)N 4.45166 1.270220 1.247400 1.7334 54.48 -0.2517 0.0235 0.2752 998.0363 0.106783 -453.069829 -453.061319 -453.060375 -453.103979 29.919 -1359.445538 -1366.547057 -1374.251613 -1266.360853 6078 gdb_6079 CC(C)C#CC(=O)C 4.39639 0.875700 0.756950 3.6016 79.89 -0.2519 -0.0441 0.2077 1520.2960 0.150397 -347.807615 -347.797622 -347.796678 -347.844599 33.994 -1765.121321 -1774.848966 -1784.925505 -1648.201334 6079 gdb_6080 CC(C)C#CC(=O)N 4.63747 0.818490 0.813910 3.9521 75.95 -0.2487 -0.0150 0.2337 1483.0026 0.139939 -363.877767 -363.867765 -363.866821 -363.915418 33.811 -1660.538161 -1669.370978 -1678.854521 -1550.414097 6080 gdb_6081 CC([NH3+])C#CC([O-])=O 4.77734 0.874530 0.761080 5.3366 68.12 -0.2611 -0.0394 0.2217 1435.0806 0.117516 -399.793927 -399.784876 -399.783932 -399.829119 31.187 -1471.594574 -1479.246418 -1487.543970 -1373.042403 6081 gdb_6082 CC(O)C#CC(C)=O 4.57828 0.859120 0.762520 2.6675 72.51 -0.2598 -0.0515 0.2083 1473.1280 0.126795 -383.728824 -383.719120 -383.718176 -383.764821 32.773 -1579.346027 -1587.477288 -1596.367836 -1474.921626 6082 gdb_6083 CC(O)C#CC(N)=O 4.82744 0.867290 0.756990 2.7482 68.40 -0.2575 -0.0255 0.2321 1440.9077 0.116614 -399.798816 -399.789334 -399.788390 -399.834452 32.438 -1474.662465 -1482.043854 -1490.341405 -1376.388908 6083 gdb_6084 CC(C)C#CC(C)C 3.88087 0.828150 0.796710 0.0117 88.31 -0.2397 0.0619 0.3016 1610.3883 0.197718 -313.063395 -313.052770 -313.051826 -313.100006 37.747 -2061.616186 -2074.502083 -2086.950607 -1917.976238 6084 gdb_6085 CC(C)C#CC(C)O 4.10342 0.825150 0.777690 1.8152 80.99 -0.2478 0.0416 0.2894 1575.3181 0.174083 -348.986018 -348.975594 -348.974649 -349.023614 36.554 -1876.728189 -1887.962483 -1899.224387 -1746.821276 6085 gdb_6086 CC(O)C#CC(C)O 4.07988 0.867740 0.762010 1.2745 73.50 -0.2569 0.0303 0.2872 1507.4907 0.150570 -384.907963 -384.897847 -384.896903 -384.943899 35.341 -1691.414741 -1701.064575 -1711.141114 -1573.581101 6086 gdb_6087 CC(C)CCC(=O)C 4.36088 0.872710 0.766930 2.5631 79.26 -0.2414 -0.0069 0.2346 1551.9028 0.196729 -350.242898 -350.232322 -350.231378 -350.279945 36.926 -2037.580081 -2050.496099 -2062.944623 -1893.957704 6087 gdb_6088 CC(C)CCC(=O)N 4.40825 0.893410 0.771440 3.3858 75.74 -0.2432 0.0357 0.2789 1500.8904 0.186765 -366.313776 -366.303424 -366.302480 -366.350074 36.484 -1933.452493 -1945.619892 -1957.475420 -1795.737485 6088 gdb_6089 CC(C)CNC(=O)C 4.28311 0.977210 0.957960 3.4701 76.42 -0.2405 0.0379 0.2784 1352.4416 0.186559 -366.312903 -366.302493 -366.301549 -366.349822 36.151 -1932.904678 -1945.035682 -1956.891209 -1795.579353 6089 gdb_6090 CC(C)CNC(=O)N 4.08827 1.051160 0.946960 3.4448 72.24 -0.2442 0.0570 0.3012 1301.5740 0.176395 -382.374149 -382.364227 -382.363283 -382.409500 35.696 -1822.732922 -1834.280971 -1845.543502 -1690.801038 6090 gdb_6091 CC(C)COC(=O)C 4.41031 0.989950 0.866000 2.0118 72.54 -0.2655 0.0193 0.2849 1387.8725 0.174073 -386.193253 -386.183130 -386.182186 -386.229453 34.810 -1870.094164 -1881.516711 -1892.779242 -1739.055225 6091 gdb_6092 CC(C)COC(=O)N 4.55695 0.996360 0.874760 2.4933 68.65 -0.2645 0.0587 0.3232 1347.2867 0.163930 -402.257141 -402.247431 -402.246487 -402.292437 34.368 -1761.580288 -1772.372815 -1783.042351 -1636.351454 6092 gdb_6093 CC(C)[NH2+]CC([O-])=O 3.83998 1.108910 0.962670 5.3854 68.12 -0.2445 0.0225 0.2671 1247.9358 0.164516 -402.236508 -402.227325 -402.226381 -402.271136 33.006 -1748.632895 -1759.756119 -1770.425655 -1622.984885 6093 gdb_6094 CC(C)OCC(=O)C 4.19413 1.002410 0.858570 2.9605 72.69 -0.2423 -0.0100 0.2323 1374.7742 0.172598 -386.161316 -386.151033 -386.150089 -386.198001 35.451 -1850.053409 -1861.375554 -1872.638086 -1719.318812 6094 gdb_6095 CC(C)OCC(=O)N 4.47368 1.003380 0.862140 3.7105 69.11 -0.2404 0.0387 0.2791 1344.8606 0.162925 -402.236212 -402.226281 -402.225337 -402.272002 34.813 -1748.447152 -1759.101000 -1769.770535 -1623.528308 6095 gdb_6096 CC([NH3+])CCC([O-])=O 4.37515 1.110290 0.939800 6.9227 68.51 -0.2367 0.0362 0.2729 1238.8308 0.165678 -402.244586 -402.235719 -402.234775 -402.278391 32.438 -1753.701912 -1765.023430 -1775.692965 -1627.537463 6096 gdb_6097 CC(O)CCC(C)=O 4.59086 0.871610 0.799180 1.2829 72.27 -0.2416 -0.0062 0.2354 1480.5339 0.173416 -386.170418 -386.160242 -386.159297 -386.206511 35.605 -1855.764996 -1867.154285 -1878.416189 -1724.658913 6097 gdb_6098 CC(O)CCC(N)=O 4.70682 0.871190 0.826070 2.2424 68.71 -0.2440 0.0362 0.2802 1426.1213 0.163489 -402.241446 -402.231525 -402.230581 -402.277093 35.127 -1751.731534 -1762.391657 -1773.061192 -1626.722956 6098 gdb_6099 CC(O)CNC(C)=O 4.47339 0.975800 0.838780 3.1699 70.02 -0.2384 0.0391 0.2776 1383.7530 0.163361 -402.240726 -402.230773 -402.229828 -402.276843 34.619 -1751.279728 -1761.919770 -1772.588678 -1626.566079 6099 gdb_6100 CC(O)CNC(N)=O 4.79209 0.961390 0.827060 2.6324 65.76 -0.2405 0.0609 0.3014 1363.2141 0.153133 -418.302005 -418.292538 -418.291594 -418.336810 34.051 -1641.128680 -1651.184512 -1661.261052 -1521.969114 6100 gdb_6101 CC(O)COC(C)=O 4.57689 1.170160 1.077010 2.3375 65.21 -0.2610 0.0048 0.2657 1163.7816 0.151276 -422.120103 -422.110653 -422.109709 -422.155047 33.040 -1687.858648 -1697.925775 -1708.002314 -1569.146495 6101 gdb_6102 CC(O)COC(N)=O 4.67266 0.990540 0.886750 2.3941 61.38 -0.2682 0.0542 0.3224 1287.7610 0.140370 -438.180702 -438.171240 -438.170296 -438.216111 33.168 -1577.280895 -1586.451311 -1595.934855 -1465.237908 6102 gdb_6103 C[NH+](C)CCC([O-])=O 3.97264 1.164300 1.105160 6.0516 68.73 -0.2477 0.0288 0.2765 1154.9541 0.164980 -402.229259 -402.220404 -402.219460 -402.262971 32.008 -1744.084082 -1755.413129 -1766.082665 -1617.861274 6103 gdb_6104 CC(C)CCC(C)C 3.84575 0.849470 0.732940 0.0000 89.43 -0.2964 0.0826 0.3790 1680.6032 0.244479 -315.494298 -315.483261 -315.482316 -315.530803 40.343 -2331.326457 -2347.508031 -2362.327912 -2160.878070 6104 gdb_6105 CC(C)CCC(C)O 4.03905 0.817240 0.788180 1.4250 82.24 -0.2607 0.0737 0.3344 1607.0327 0.220796 -351.421383 -351.410571 -351.409627 -351.457555 39.214 -2149.238405 -2163.783436 -2177.417952 -1991.695996 6105 gdb_6106 CC(C)COC(C)C 3.93372 0.900530 0.872210 0.9132 82.96 -0.2464 0.0858 0.3322 1511.0854 0.220197 -351.418315 -351.407434 -351.406490 -351.454751 38.956 -2147.313208 -2161.814941 -2175.449456 -1989.936461 6106 gdb_6107 CC(O)COC(C)C 4.02510 0.953130 0.811340 1.8703 75.64 -0.2516 0.0766 0.3282 1468.4270 0.196750 -387.342406 -387.331800 -387.330856 -387.378523 37.748 -1963.346394 -1976.242959 -1988.691483 -1818.884410 6107 gdb_6108 CC(O)CCC(C)O 4.22446 0.831910 0.810640 0.0652 75.13 -0.2586 0.0707 0.3294 1533.2090 0.197466 -387.348631 -387.338188 -387.337244 -387.384193 37.921 -1967.252638 -1980.251487 -1992.700010 -1822.442386 6108 gdb_6109 CC1(C)CC(=O)C1O 2.89519 1.810880 1.508260 2.2614 68.01 -0.2481 -0.0250 0.2231 926.2964 0.151013 -384.952233 -384.943402 -384.942458 -384.985023 32.743 -1719.194565 -1729.650747 -1739.727287 -1599.386782 6109 gdb_6110 CC1(C)NC(=O)C1O 2.98043 1.810310 1.480950 2.9161 64.92 -0.2483 0.0206 0.2689 917.7384 0.140052 -401.025094 -401.016270 -401.015326 -401.058052 32.235 -1616.311327 -1625.882722 -1635.366265 -1502.986339 6110 gdb_6111 CC1(C)OC(=N)C1N 2.82695 1.868050 1.495430 1.8086 69.28 -0.2448 0.0237 0.2685 935.0320 0.153011 -381.127943 -381.119173 -381.118229 -381.160770 32.550 -1668.579061 -1679.072894 -1689.149434 -1548.434306 6111 gdb_6112 CC1(C)OC(=N)C1O 2.93699 1.876280 1.517070 1.7327 65.77 -0.2671 0.0159 0.2830 908.7037 0.139936 -401.006968 -400.998225 -400.997281 -401.039910 31.859 -1604.937099 -1614.559322 -1624.042865 -1491.602071 6112 gdb_6113 CC1(C)OC(=O)C1N 2.82202 1.878190 1.497870 3.3092 64.14 -0.2428 0.0066 0.2494 916.7426 0.141002 -401.031639 -401.023037 -401.022093 -401.064332 31.547 -1620.418373 -1630.129075 -1639.612619 -1506.927095 6113 gdb_6114 CC1(C)OC(=O)C1O 2.92481 1.892050 1.518610 2.9870 60.70 -0.2654 -0.0007 0.2647 890.6775 0.127829 -420.909173 -420.900534 -420.899589 -420.942172 30.863 -1555.840795 -1564.639726 -1573.529646 -1449.279099 6114 gdb_6115 CC1(O)CC(=O)C1O 2.96258 1.825830 1.512680 2.7464 60.84 -0.2491 -0.0305 0.2186 884.9555 0.127148 -420.878314 -420.869730 -420.868786 -420.910890 31.691 -1536.476494 -1545.309938 -1554.200486 -1429.649362 6115 gdb_6116 CC1C(=N)OC1(C)C 2.79671 1.854250 1.477210 2.9320 72.72 -0.2555 0.0326 0.2881 961.0049 0.163798 -365.084107 -365.075305 -365.074361 -365.116953 32.914 -1789.675748 -1801.038681 -1811.708217 -1663.165541 6116 gdb_6117 CC1C(=O)CC1(C)C 2.76960 1.757210 1.438030 2.8652 75.05 -0.2345 -0.0128 0.2217 989.9132 0.174554 -349.028340 -349.019312 -349.018368 -349.061426 33.955 -1903.285625 -1915.395921 -1926.658453 -1770.548646 6117 gdb_6118 CC1C(=O)CC1(C)O 2.83347 1.778610 1.447560 3.0246 68.01 -0.2354 -0.0157 0.2197 945.9761 0.150656 -384.955875 -384.947065 -384.946121 -384.988777 32.936 -1721.479953 -1731.949313 -1742.025852 -1601.742450 6118 gdb_6119 CC1C(=O)NC1(C)C 2.83333 1.786260 1.437060 3.8452 71.99 -0.2396 0.0393 0.2789 971.5767 0.163752 -365.102549 -365.093554 -365.092610 -365.135831 33.437 -1801.248269 -1812.490093 -1823.159629 -1675.011656 6119 gdb_6120 CC1C(=O)OC1(C)C 2.79908 1.864250 1.481880 4.3041 67.56 -0.2641 0.0155 0.2795 941.8749 0.151886 -384.988550 -384.979929 -384.978984 -385.021251 31.844 -1741.983809 -1752.571769 -1762.647681 -1622.120178 6120 gdb_6121 CC1(CC(=O)N1C)C 2.89836 1.777530 1.474320 3.9189 72.85 -0.2377 0.0420 0.2797 962.6767 0.163776 -365.101541 -365.092524 -365.091580 -365.134776 32.891 -1800.615740 -1811.843759 -1822.513294 -1674.349634 6121 gdb_6122 CC1(C)CC(O)C1=O 3.11663 1.658750 1.432610 2.3574 68.14 -0.2440 -0.0262 0.2178 961.1701 0.151172 -384.950798 -384.941792 -384.940848 -384.983940 32.782 -1718.294090 -1728.640458 -1738.716997 -1598.707189 6122 gdb_6123 CC1(O)CC(O)C1=O 3.20036 1.682920 1.430010 1.9592 61.31 -0.2383 -0.0351 0.2032 921.1979 0.127321 -420.874551 -420.865748 -420.864804 -420.907651 31.700 -1534.115178 -1542.811198 -1551.701745 -1427.616860 6123 gdb_6124 CC1CC(C)(C)C1=O 2.96766 1.638230 1.431370 2.5722 75.39 -0.2300 -0.0139 0.2161 1014.4257 0.174672 -349.029823 -349.020543 -349.019599 -349.063411 33.985 -1904.216221 -1916.168385 -1927.430917 -1771.794252 6124 gdb_6125 CC1CC(C)(O)C1=O 3.15344 1.669260 1.422300 2.2180 68.30 -0.2440 -0.0261 0.2179 968.0753 0.150917 -384.955348 -384.946279 -384.945335 -384.988696 32.880 -1721.149255 -1731.456091 -1741.532630 -1601.691622 6125 gdb_6126 CC1NC(C)(C)C1=O 2.93487 1.698070 1.475290 2.4935 72.24 -0.2361 -0.0201 0.2160 982.4580 0.163141 -365.072619 -365.063483 -365.062539 -365.105968 33.408 -1782.466925 -1793.620270 -1804.289805 -1656.272355 6126 gdb_6127 CC1OC(C)(C)C1=O 2.87213 1.778850 1.523620 1.0343 68.62 -0.2461 -0.0267 0.2194 949.9109 0.150336 -384.957182 -384.948093 -384.947148 -384.990606 32.627 -1722.300107 -1732.594392 -1742.670304 -1602.890164 6127 gdb_6128 CC1(CN(C1=O)C)C 3.08804 1.669250 1.443580 3.4078 73.61 -0.2395 0.0416 0.2811 989.7983 0.164101 -365.098349 -365.089176 -365.088231 -365.131830 32.702 -1798.612731 -1809.742859 -1820.411767 -1672.500993 6128 gdb_6129 CN1CC(C)(O)C1=O 3.17502 1.695800 1.447750 2.5298 66.47 -0.2394 0.0291 0.2686 947.1208 0.140387 -401.022664 -401.013691 -401.012747 -401.056027 31.604 -1614.786480 -1624.264376 -1633.747919 -1501.715633 6129 gdb_6130 CC1(C)CC(O)C1O 3.05820 1.690480 1.419350 1.1737 70.46 -0.2466 0.0585 0.3051 979.6012 0.175315 -386.132719 -386.123649 -386.122704 -386.165680 34.553 -1832.108534 -1844.191848 -1855.453752 -1699.037093 6130 gdb_6131 CC1(O)CC(O)C1O 2.84704 1.826540 1.596870 3.4951 63.47 -0.2443 0.0595 0.3037 896.1389 0.151430 -422.062015 -422.053163 -422.052219 -422.094503 33.682 -1651.407905 -1661.850282 -1671.926822 -1531.154590 6131 gdb_6132 CC1C(O)CC1(C)C 2.66563 1.779790 1.530530 1.2720 77.92 -0.2496 0.0727 0.3223 995.5435 0.198463 -350.204562 -350.195189 -350.194245 -350.237437 36.153 -2013.523896 -2027.194807 -2039.643331 -1867.283551 6132 gdb_6133 CC1C(O)CC1(C)O 2.69364 1.819310 1.556980 1.8862 70.91 -0.2470 0.0735 0.3205 946.5535 0.174935 -386.133892 -386.124808 -386.123863 -386.166487 34.983 -1832.844602 -1844.919131 -1856.181035 -1699.543493 6133 gdb_6134 CC1CC(C)(C)C1C 2.64181 1.695230 1.453710 0.0967 84.59 -0.2696 0.0749 0.3444 1063.7880 0.221954 -314.277174 -314.267481 -314.266537 -314.310483 37.429 -2195.421813 -2210.669654 -2224.304169 -2036.338869 6134 gdb_6135 CC1CC(C)(C)C1O 2.97848 1.663170 1.393870 1.3113 78.07 -0.2508 0.0693 0.3202 1036.1127 0.198369 -350.205520 -350.196060 -350.195116 -350.238717 36.211 -2014.125050 -2027.741368 -2040.189891 -1868.086763 6135 gdb_6136 CC1CC(C)(O)C1C 2.95017 1.661060 1.369520 1.3001 77.90 -0.2497 0.0706 0.3203 1041.5002 0.198259 -350.207930 -350.198455 -350.197511 -350.241066 36.364 -2015.637347 -2029.244252 -2041.692775 -1869.560782 6136 gdb_6137 CC1CC(C)(O)C1O 2.87232 1.788390 1.534280 1.3355 70.54 -0.2431 0.0573 0.3004 955.6204 0.175203 -386.137920 -386.128829 -386.127884 -386.170950 34.611 -1835.372209 -1847.442344 -1858.704248 -1702.344066 6137 gdb_6138 CC1OC(C)(C)C1C 2.73277 1.750090 1.481870 1.6099 77.64 -0.2367 0.0758 0.3125 1020.1144 0.197868 -350.210862 -350.201287 -350.200342 -350.244833 35.990 -2017.477203 -2031.021357 -2043.469253 -1871.924608 6138 gdb_6139 CC1OC(C)(C)C1O 2.89849 1.777970 1.508280 2.2227 71.05 -0.2408 0.0636 0.3044 969.5916 0.174056 -386.137171 -386.127742 -386.126798 -386.170803 34.889 -1834.902204 -1846.760242 -1858.022774 -1702.251822 6139 gdb_6140 CC1(CC(C1)C#C)C 4.62191 1.183450 1.124000 0.9121 81.86 -0.2525 0.0525 0.3050 1152.0797 0.175023 -311.837157 -311.828267 -311.827323 -311.870098 34.182 -1919.992425 -1932.189945 -1943.452476 -1787.420481 6140 gdb_6141 CC1(CC(C1)C#N)C 4.61810 1.190240 1.130550 4.3882 76.32 -0.3006 0.0327 0.3333 1122.3463 0.164951 -327.946044 -327.937546 -327.936601 -327.978803 31.983 -1839.715826 -1851.270149 -1861.939057 -1713.407049 6141 gdb_6142 CC1(C)CC(N1)C#N 4.69890 1.231110 1.163910 4.9564 72.76 -0.2493 0.0202 0.2695 1085.0763 0.153442 -343.986454 -343.978084 -343.977140 -344.019052 31.385 -1716.469293 -1727.214757 -1737.291297 -1596.436862 6142 gdb_6143 CC1(C)CC(O1)C#C 4.46339 1.350330 1.249760 1.7497 74.07 -0.2504 0.0272 0.2776 1040.3887 0.150943 -347.763395 -347.754690 -347.753745 -347.796637 32.582 -1737.372873 -1747.908749 -1757.984661 -1618.104748 6143 gdb_6144 CC1(C)CC(O1)C#N 4.44980 1.370300 1.265830 4.4616 68.70 -0.2750 0.0057 0.2807 1008.2081 0.140658 -363.869602 -363.861258 -363.860314 -363.902581 30.530 -1655.414550 -1665.287777 -1674.771320 -1542.358764 6144 gdb_6145 CC1(O)CC(C1)C#C 4.88588 1.181940 1.130670 1.8364 74.81 -0.2504 0.0496 0.3000 1107.5171 0.151410 -347.765250 -347.756659 -347.755715 -347.797831 33.027 -1738.536902 -1749.144314 -1759.220854 -1618.853993 6145 gdb_6146 CC1(O)CC(C1)C#N 4.89060 1.187690 1.136580 5.1423 69.40 -0.2757 0.0316 0.3073 1078.4209 0.141282 -363.873793 -363.865585 -363.864641 -363.906199 30.843 -1658.044440 -1668.003008 -1677.486552 -1544.629091 6146 gdb_6147 CC1(CC(C1)C=O)C 4.67099 1.111820 1.060770 3.0570 76.48 -0.2445 -0.0204 0.2241 1188.5173 0.175145 -349.015121 -349.006297 -349.005353 -349.048528 32.868 -1894.990584 -1907.228892 -1918.491423 -1762.455035 6147 gdb_6148 CC1(C)CC(O1)C=O 4.23613 1.348510 1.272310 2.1651 68.15 -0.2414 -0.0295 0.2119 1028.0723 0.150737 -384.942701 -384.933964 -384.933020 -384.976550 31.458 -1713.213149 -1723.728317 -1733.804857 -1594.069898 6148 gdb_6149 CC1(CN(C1)C=O)C 4.55964 1.180570 1.167330 4.3713 74.27 -0.2383 0.0289 0.2673 1120.5531 0.164373 -365.082965 -365.074123 -365.073178 -365.117500 31.621 -1788.959133 -1800.296966 -1810.965874 -1663.508789 6149 gdb_6150 CC1(O)CC(C1)C=O 4.91296 1.111730 1.066360 3.4253 69.62 -0.2457 -0.0209 0.2248 1141.7052 0.151470 -384.943961 -384.935398 -384.934453 -384.977068 31.762 -1714.003810 -1724.628165 -1734.704077 -1594.394947 6150 gdb_6151 CC1(CN(C1)C=O)O 4.78512 1.181370 1.175460 5.1338 67.29 -0.2400 0.0267 0.2667 1074.6018 0.140638 -401.009061 -401.000502 -400.999558 -401.043021 30.539 -1606.250475 -1615.988160 -1625.471703 -1493.554251 6151 gdb_6152 CC1(CC(=NC)O1)C 4.37152 1.250180 1.248800 2.5284 75.11 -0.2425 0.0365 0.2789 1104.6837 0.163310 -365.076901 -365.067843 -365.066899 -365.110543 32.833 -1785.153918 -1796.356209 -1807.025745 -1659.143209 6152 gdb_6153 CC1(CC(C1)CO)C 4.22967 1.088830 1.066040 1.2613 78.67 -0.2608 0.0780 0.3387 1241.5266 0.198934 -350.199808 -350.190434 -350.189490 -350.233505 35.365 -2010.540719 -2024.211002 -2036.659526 -1864.816186 6153 gdb_6154 CC1(C)CC(CO)O1 3.98176 1.261440 1.229700 2.6864 71.15 -0.2448 0.0743 0.3191 1102.0012 0.175381 -386.134619 -386.125617 -386.124673 -386.168237 33.503 -1833.300801 -1845.426785 -1856.689317 -1700.641634 6154 gdb_6155 CC1(O)CC(CO)C1 4.12080 1.173430 1.139390 2.5994 71.29 -0.2517 0.0728 0.3245 1138.3899 0.175053 -386.126968 -386.117789 -386.116844 -386.160629 34.335 -1828.499730 -1840.514645 -1851.776549 -1695.867545 6155 gdb_6156 CCC1CC(C1)(C)C 4.12582 1.081620 1.060560 0.0600 85.72 -0.2753 0.0824 0.3577 1302.6631 0.222361 -314.279454 -314.269867 -314.268922 -314.313267 36.653 -2196.852533 -2212.166890 -2225.800778 -2038.085854 6156 gdb_6157 CCC1CC(C)(C)O1 3.99296 1.211360 1.187380 1.4723 78.60 -0.2381 0.0834 0.3215 1183.8171 0.198268 -350.212377 -350.202937 -350.201993 -350.246389 35.222 -2018.427879 -2032.056747 -2044.505271 -1872.901012 6157 gdb_6158 CCC1CC(C)(O)C1 4.29551 1.082280 1.068870 1.3578 78.64 -0.2509 0.0746 0.3255 1254.3144 0.198639 -350.208239 -350.198898 -350.197953 -350.241832 35.573 -2015.831247 -2029.522238 -2041.970134 -1870.041453 6158 gdb_6159 CC1(CC(C1)OC)C 4.33956 1.137380 1.107420 1.0430 79.10 -0.2425 0.0823 0.3249 1220.1653 0.198445 -350.195585 -350.186248 -350.185303 -350.229207 35.040 -2007.890748 -2021.584249 -2034.032145 -1862.119152 6159 gdb_6160 COC1CC(C)(O)C1 4.52443 1.138870 1.117380 1.6520 72.02 -0.2450 0.0729 0.3178 1171.6182 0.174761 -386.123646 -386.114574 -386.113629 -386.157007 33.918 -1826.415145 -1838.497204 -1849.759108 -1693.594708 6160 gdb_6161 CC(=O)C1CC1(C)C 3.38263 1.403530 1.280280 2.6287 77.08 -0.2390 -0.0098 0.2292 1082.5603 0.174542 -349.029619 -349.020316 -349.019372 -349.063213 34.365 -1904.088209 -1916.025940 -1927.288472 -1771.670005 6161 gdb_6162 CC(=O)C1CC1(C)O 3.45959 1.417210 1.296680 1.8063 69.73 -0.2422 -0.0131 0.2291 1032.6066 0.150547 -384.954188 -384.945074 -384.944130 -384.987687 33.377 -1720.421345 -1730.699942 -1740.776482 -1601.058466 6162 gdb_6163 CC(=O)C1NC1(C)C 3.47674 1.407990 1.267930 3.9423 73.59 -0.2362 -0.0155 0.2207 1069.6917 0.162826 -365.067430 -365.058188 -365.057244 -365.101137 33.674 -1779.210781 -1790.297610 -1800.967145 -1653.240859 6163 gdb_6164 CC(=O)C1OC1(C)C 3.57474 1.415490 1.278210 3.5488 69.68 -0.2470 -0.0264 0.2205 1050.1498 0.149816 -384.951734 -384.942479 -384.941535 -384.985565 33.084 -1718.881438 -1729.071557 -1739.148096 -1599.726891 6164 gdb_6165 CC(=O)N1CC1(C)C 3.47753 1.511690 1.328990 3.1744 73.32 -0.2395 0.0152 0.2547 1029.6492 0.162607 -365.080876 -365.071490 -365.070546 -365.114835 33.644 -1787.648267 -1798.644734 -1809.314270 -1661.836477 6165 gdb_6166 CC1(C)CC1C(N)=O 3.47752 1.422510 1.298790 3.3264 73.22 -0.2433 0.0287 0.2720 1044.3771 0.164346 -365.100246 -365.091126 -365.090182 -365.133495 33.999 -1799.803116 -1810.966501 -1821.636037 -1673.545795 6166 gdb_6167 CC1(CN1C(=O)N)C 3.56561 1.555790 1.357040 3.1813 69.29 -0.2424 0.0445 0.2869 986.3970 0.152708 -381.146501 -381.137664 -381.136720 -381.179479 32.883 -1680.224373 -1690.676163 -1700.752703 -1560.174372 6167 gdb_6168 CC1(C)NC1C(N)=O 3.59232 1.428320 1.275150 4.7095 69.83 -0.2384 0.0226 0.2610 1034.2706 0.152357 -381.138180 -381.128923 -381.127979 -381.172061 33.470 -1675.002871 -1685.191107 -1695.267647 -1555.519510 6168 gdb_6169 CC1(C)OC1C(N)=O 3.65877 1.418900 1.349930 2.5208 65.13 -0.2455 0.0171 0.2626 997.4550 0.140119 -401.027869 -401.019052 -401.018108 -401.060869 32.401 -1618.052664 -1627.628452 -1637.111995 -1504.754032 6169 gdb_6170 CC1([NH3+])CC1C([O-])=O 3.52771 1.454620 1.329070 14.8691 68.94 -0.1663 -0.0307 0.1356 983.6688 0.141465 -400.946882 -400.938450 -400.937506 -400.979667 31.127 -1567.232593 -1577.049971 -1586.533515 -1453.799046 6170 gdb_6171 CC1(O)CC1C(N)=O 3.61074 1.420390 1.292330 3.2114 66.32 -0.2423 0.0254 0.2678 1001.8499 0.140564 -401.025593 -401.016793 -401.015849 -401.058526 32.878 -1616.624454 -1626.210909 -1635.694452 -1503.283778 6171 gdb_6172 CC(C)C1CC1(C)C 3.11181 1.303200 1.171570 0.1034 85.87 -0.2556 0.0823 0.3379 1213.1308 0.221334 -314.276964 -314.266862 -314.265918 -314.311072 38.244 -2195.290036 -2210.281226 -2223.915741 -2036.708471 6172 gdb_6173 CC(C)C1CC1(C)O 3.18291 1.317940 1.177610 1.3312 78.75 -0.2455 0.0765 0.3219 1164.3905 0.197567 -350.201922 -350.192088 -350.191144 -350.235806 37.147 -2011.867273 -2025.248902 -2037.697426 -1866.260084 6173 gdb_6174 CC(C)C1OC1(C)C 3.29537 1.288680 1.186180 1.7313 78.69 -0.2536 0.0842 0.3377 1181.4947 0.197018 -350.208721 -350.198686 -350.197742 -350.243130 36.891 -2016.133706 -2029.389206 -2041.837730 -1870.855960 6174 gdb_6175 CC(O)C1CC1(C)C 3.21039 1.337040 1.187700 1.3684 78.78 -0.2529 0.0770 0.3299 1158.0268 0.197607 -350.202606 -350.192618 -350.191674 -350.236808 37.186 -2012.296489 -2025.581482 -2038.030005 -1866.888848 6175 gdb_6176 CC(O)C1CC1(C)O 3.28540 1.359540 1.196600 1.4854 71.62 -0.2453 0.0750 0.3204 1106.8779 0.173999 -386.127432 -386.117778 -386.116834 -386.161257 35.998 -1828.790894 -1840.507742 -1851.770274 -1696.261621 6176 gdb_6177 CC(O)C1NC1(C)C 3.31406 1.309140 1.185550 2.1856 75.40 -0.2389 0.0737 0.3125 1149.2260 0.186362 -366.247120 -366.237261 -366.236317 -366.281465 36.322 -1891.625253 -1904.102014 -1915.957542 -1752.684720 6177 gdb_6178 CC(O)C1OC1(C)C 3.40740 1.286300 1.194170 1.1097 71.68 -0.2535 0.0717 0.3252 1137.6138 0.173358 -386.132218 -386.122357 -386.121413 -386.166712 35.765 -1831.794152 -1843.381106 -1854.643638 -1699.684683 6178 gdb_6179 CC1(CC(=O)C=C1)C 3.81262 1.513520 1.424010 3.6287 74.49 -0.2354 -0.0432 0.1922 965.4102 0.153237 -347.851192 -347.843229 -347.842285 -347.883522 30.415 -1792.466281 -1803.467769 -1813.544308 -1672.625867 6179 gdb_6180 CC1(C=CC(=O)N1)C 3.84856 1.597680 1.494020 4.3614 70.78 -0.2402 -0.0254 0.2149 922.1938 0.141995 -363.920944 -363.912984 -363.912040 -363.953178 30.213 -1687.632117 -1697.746307 -1707.229851 -1574.108837 6180 gdb_6181 CC1(C)OC(=N)C=C1 3.80834 1.670820 1.551790 4.1990 72.96 -0.2421 -0.0305 0.2115 907.0180 0.141969 -363.897029 -363.889338 -363.888394 -363.928584 29.615 -1672.625239 -1682.908229 -1692.391773 -1558.675880 6181 gdb_6182 CC1(C=CC(=O)O1)C 3.82342 1.674630 1.558340 4.7885 66.96 -0.2651 -0.0416 0.2235 886.1646 0.129872 -383.802685 -383.795170 -383.794226 -383.834106 28.590 -1625.694469 -1635.199348 -1644.089895 -1518.398588 6182 gdb_6183 CC1(O)CC(=O)C=C1 3.94342 1.538980 1.433890 4.1513 67.37 -0.2406 -0.0494 0.1912 919.9071 0.129323 -383.776531 -383.768771 -383.767827 -383.808606 29.402 -1609.282599 -1618.633738 -1627.524285 -1502.397108 6183 gdb_6184 CC1(CC(=O)CO1)C 3.71360 1.559410 1.467590 2.1445 67.64 -0.2418 -0.0226 0.2192 944.2922 0.152074 -384.975241 -384.967127 -384.966182 -385.007455 30.861 -1733.632292 -1744.538398 -1754.614310 -1613.463063 6184 gdb_6185 CC1(C)CCC(=N)O1 3.49360 1.641240 1.496580 3.3426 72.62 -0.2506 0.0342 0.2848 952.7664 0.165521 -365.105112 -365.096993 -365.096048 -365.137251 31.253 -1802.856575 -1814.648096 -1825.317004 -1675.902719 6185 gdb_6186 CC1(CCC(=O)C1)C 3.51941 1.516500 1.407660 2.8792 74.29 -0.2343 -0.0122 0.2222 997.3116 0.176309 -349.052602 -349.044282 -349.043338 -349.084961 32.286 -1918.510249 -1931.064821 -1942.327353 -1785.317071 6186 gdb_6187 CC1(CCC(=O)N1)C 3.53600 1.564840 1.440970 3.9382 71.65 -0.2349 0.0381 0.2731 970.6780 0.165884 -365.127337 -365.119152 -365.118208 -365.159545 31.547 -1816.802962 -1828.553068 -1839.222604 -1689.892405 6187 gdb_6188 CC1(CCC(=O)O1)C 3.51448 1.641480 1.501610 4.3856 67.56 -0.2600 0.0186 0.2786 933.7242 0.153329 -385.007801 -384.999822 -384.998878 -385.039856 30.310 -1754.063985 -1765.054805 -1775.131345 -1633.794983 6188 gdb_6189 CC1(CC(=O)NC1)C 3.72202 1.518610 1.427040 3.8100 71.25 -0.2363 0.0379 0.2742 973.0263 0.166200 -365.123280 -365.115163 -365.114219 -365.155324 31.313 -1814.257158 -1826.049935 -1836.719471 -1687.243689 6189 gdb_6190 CC1(CNC(=O)N1)C 3.74565 1.589550 1.485730 4.0797 67.89 -0.2434 0.0621 0.3055 935.0652 0.155120 -381.185268 -381.177325 -381.176380 -381.216989 30.748 -1704.551015 -1715.563798 -1725.639710 -1583.712234 6190 gdb_6191 CC1(CNC(=O)O1)C 3.71105 1.654120 1.535460 4.8916 64.15 -0.2585 0.0564 0.3149 904.8072 0.142470 -401.067372 -401.059529 -401.058585 -401.099254 29.588 -1642.841152 -1653.028133 -1662.511677 -1528.840965 6191 gdb_6192 CC1(C)COC(=N)C1 3.76424 1.548260 1.463560 3.2021 72.33 -0.2537 0.0326 0.2863 963.5620 0.165804 -365.097538 -365.089464 -365.088520 -365.129558 31.032 -1798.103822 -1809.923581 -1820.593117 -1671.075292 6192 gdb_6193 CC1(C)COC(=N)O1 3.76847 1.664460 1.556030 4.3796 65.55 -0.2500 0.0586 0.3086 903.2987 0.141887 -401.035194 -401.027358 -401.026414 -401.067180 29.428 -1622.649168 -1632.840541 -1642.324085 -1508.714241 6193 gdb_6194 CC1(CC(=O)OC1)C 3.79186 1.541520 1.460170 4.4288 67.17 -0.2624 0.0159 0.2783 946.6388 0.153621 -385.000006 -384.992090 -384.991146 -385.031945 30.085 -1749.172552 -1760.202906 -1770.279445 -1628.830759 6194 gdb_6195 CC1(COC(=O)N1)C 3.81416 1.600110 1.505700 5.0856 64.08 -0.2598 0.0538 0.3136 915.3720 0.142554 -401.063352 -401.055542 -401.054598 -401.095184 29.523 -1640.318566 -1650.526255 -1660.009799 -1526.287003 6195 gdb_6196 CC1(COC(=O)O1)C 3.78472 1.662040 1.556290 5.3093 60.50 -0.2871 0.0449 0.3320 885.7893 0.129969 -420.943691 -420.936030 -420.935085 -420.975661 28.248 -1577.501150 -1586.913785 -1595.803705 -1470.293748 6196 gdb_6197 CC1(C)OCC(=N)O1 3.71002 1.681310 1.563600 2.3576 65.66 -0.2649 0.0249 0.2899 900.7322 0.141126 -401.030547 -401.022569 -401.021625 -401.062703 29.857 -1619.733133 -1629.835401 -1639.318944 -1505.904883 6197 gdb_6198 CC1(OCC(=O)O1)C 3.72740 1.681700 1.567440 3.0880 60.85 -0.2707 0.0071 0.2777 882.3160 0.128895 -420.932345 -420.924506 -420.923561 -420.964469 28.902 -1570.381433 -1579.682371 -1588.572291 -1463.270667 6198 gdb_6199 CC1(O)CCC(=O)C1 3.61919 1.524560 1.411850 2.4229 67.16 -0.2364 -0.0162 0.2203 953.7603 0.152504 -384.980238 -384.972115 -384.971171 -385.012533 31.230 -1736.767954 -1747.668413 -1757.744953 -1616.649554 6199 gdb_6200 CC1(O)CNC(=O)C1 3.81985 1.533940 1.433600 4.3756 64.37 -0.2406 0.0348 0.2754 928.8465 0.142300 -401.050074 -401.042151 -401.041207 -401.082019 30.290 -1631.986502 -1642.123282 -1651.606826 -1518.025847 6200 gdb_6201 CC1(O)COC(=N)C1 3.85442 1.561950 1.469390 3.6084 65.33 -0.2569 0.0293 0.2863 920.1210 0.142022 -401.023415 -401.015562 -401.014618 -401.055303 29.957 -1615.257739 -1625.438445 -1634.921989 -1501.261317 6201 gdb_6202 CC1(O)COC(=O)C1 3.88531 1.554880 1.465310 4.5536 60.27 -0.2661 0.0123 0.2784 903.4955 0.129806 -420.925833 -420.918130 -420.917185 -420.957659 29.022 -1566.295094 -1575.681374 -1584.571294 -1458.997331 6202 gdb_6203 CC1(COC(=N1)N)C 3.76411 1.578890 1.476550 1.4112 69.19 -0.2207 0.0607 0.2815 949.9868 0.154155 -381.158464 -381.150152 -381.149207 -381.191084 31.472 -1687.731264 -1698.512496 -1708.588408 -1567.456614 6203 gdb_6204 CC1=CC(CC1)(C)C 3.46913 1.440680 1.333750 0.3163 84.79 -0.2254 0.0342 0.2596 1089.8623 0.199577 -313.102844 -313.093851 -313.092907 -313.135706 34.601 -2086.370789 -2100.280781 -2112.729304 -1940.378310 6204 gdb_6205 CC1=CC(OC1)(C)C 3.69447 1.473180 1.385910 1.6328 78.06 -0.2253 0.0250 0.2503 1036.4694 0.175086 -349.028000 -349.019073 -349.018128 -349.061077 33.342 -1903.072272 -1915.245947 -1926.507851 -1770.329646 6205 gdb_6206 CC1=CC(C)(O)CC1 3.62386 1.461190 1.338440 1.3668 77.76 -0.2335 0.0225 0.2560 1045.3818 0.175792 -349.031028 -349.022185 -349.021241 -349.063856 33.597 -1904.972369 -1917.198755 -1928.461286 -1772.073493 6206 gdb_6207 CC1=NC(CO1)(C)C 3.69455 1.548960 1.451720 0.9970 72.75 -0.2398 0.0327 0.2725 989.0455 0.164472 -365.102735 -365.094023 -365.093079 -365.136103 31.957 -1801.364986 -1812.784395 -1823.453930 -1675.182339 6207 gdb_6208 CC1=CCC(C1)(C)C 3.57921 1.435510 1.342400 0.2497 83.92 -0.2246 0.0357 0.2603 1081.1796 0.199710 -313.102811 -313.093992 -313.093048 -313.135424 34.357 -2086.350081 -2100.369259 -2112.817783 -1940.201352 6208 gdb_6209 CC1=CCC(C)(O)C1 3.67565 1.449890 1.347950 1.1313 76.85 -0.2275 0.0330 0.2605 1036.4440 0.175945 -349.030721 -349.022107 -349.021163 -349.063264 33.297 -1904.779724 -1917.149809 -1928.412341 -1771.702008 6209 gdb_6210 CC1=NCC(O1)(C)C 3.62899 1.586110 1.477060 1.5642 72.11 -0.2373 0.0353 0.2727 977.7357 0.164357 -365.106731 -365.098084 -365.097140 -365.139852 31.959 -1803.872512 -1815.332709 -1826.002244 -1677.534870 6210 gdb_6211 CC1(C)CC(O)C=C1 3.63868 1.442490 1.376920 1.6805 76.21 -0.2456 0.0138 0.2595 1021.9471 0.176561 -349.021157 -349.012654 -349.011710 -349.053778 32.979 -1898.778228 -1911.217966 -1922.480498 -1765.749458 6211 gdb_6212 CC1(O)CC(O)C=C1 3.78797 1.462660 1.385560 2.6287 69.18 -0.2497 0.0028 0.2525 977.0166 0.152655 -384.948111 -384.939774 -384.938829 -384.980613 31.993 -1716.607973 -1727.374145 -1737.450057 -1596.619467 6212 gdb_6213 CC1CC(C)(C)C=C1 3.58120 1.435180 1.365770 0.1455 83.73 -0.2356 0.0278 0.2633 1074.2702 0.199826 -313.096694 -313.087875 -313.086931 -313.129463 34.320 -2082.511608 -2096.530787 -2108.979310 -1936.460771 6213 gdb_6214 CC1CC(C)(O)C=C1 3.70435 1.453240 1.370780 1.3589 76.61 -0.2430 0.0220 0.2650 1029.7938 0.176079 -349.024280 -349.015665 -349.014721 -349.056944 33.249 -1900.737939 -1913.107396 -1924.369928 -1767.736151 6214 gdb_6215 CC1OC(C)(C)C=C1 3.51064 1.611860 1.500100 1.2681 77.05 -0.2300 0.0186 0.2486 983.3882 0.175249 -349.026385 -349.017694 -349.016750 -349.059105 33.153 -1902.058845 -1914.380612 -1925.643143 -1769.092198 6215 gdb_6216 CC1(C)CC(O)CO1 3.24225 1.731110 1.558220 1.5732 70.67 -0.2390 0.0694 0.3084 938.9974 0.175992 -386.154833 -386.146192 -386.145248 -386.187561 33.012 -1845.985268 -1858.337783 -1869.600315 -1712.767618 6216 gdb_6217 CC1(C)CCC(O)C1 3.16301 1.611040 1.469380 1.4118 77.16 -0.2573 0.0748 0.3321 1004.6047 0.200348 -350.227642 -350.218829 -350.217885 -350.260305 34.456 -2028.006804 -2042.029120 -2054.477644 -1881.633427 6217 gdb_6218 CC1(O)CCC(O)C1 3.18323 1.651980 1.494740 2.0301 69.99 -0.2549 0.0735 0.3284 953.3183 0.176641 -386.156035 -386.147406 -386.146461 -386.188908 33.347 -1846.739534 -1859.099579 -1870.361483 -1713.612872 6218 gdb_6219 CC1CC(C)(C)CO1 3.54316 1.462600 1.393260 1.4863 77.61 -0.2380 0.0751 0.3131 1054.1624 0.199796 -350.227605 -350.218659 -350.217715 -350.260739 34.187 -2027.983586 -2041.922444 -2054.370967 -1881.905766 6219 gdb_6220 CC1CC(C)(O)CO1 3.47754 1.624140 1.499770 1.8061 70.74 -0.2392 0.0638 0.3029 966.4654 0.175969 -386.155402 -386.146672 -386.145728 -386.188275 33.118 -1846.342321 -1858.638987 -1869.901519 -1713.215659 6220 gdb_6221 CC1CCC(C)(C)C1 3.33017 1.390600 1.304680 0.0950 84.67 -0.2963 0.0786 0.3749 1131.5538 0.223655 -314.303423 -314.294262 -314.293318 -314.337109 35.724 -2211.893296 -2227.474972 -2241.109488 -2053.046923 6221 gdb_6222 CC1CCC(C)(C)O1 3.30111 1.534500 1.425130 1.2811 78.10 -0.2375 0.0803 0.3178 1044.8981 0.199287 -350.235737 -350.226717 -350.225773 -350.269192 34.497 -2033.086489 -2046.978911 -2059.427435 -1887.210100 6222 gdb_6223 CC1CCC(C)(O)C1 3.46520 1.450260 1.351970 1.3203 77.74 -0.2586 0.0696 0.3282 1066.3722 0.200140 -350.233076 -350.224245 -350.223300 -350.266195 34.549 -2031.416688 -2045.427709 -2057.875605 -1885.329455 6223 gdb_6224 CC1COC(C)(C)C1 3.53823 1.432030 1.367020 1.4546 77.85 -0.2376 0.0800 0.3176 1071.5398 0.199478 -350.231030 -350.222005 -350.221060 -350.264403 34.395 -2030.132805 -2044.022089 -2056.469985 -1884.204959 6224 gdb_6225 CC1COC(C)(C)O1 3.51315 1.569850 1.488270 0.8630 71.11 -0.2461 0.0872 0.3333 990.4145 0.175184 -386.164393 -386.155537 -386.154593 -386.197731 33.039 -1851.984254 -1864.201855 -1875.464386 -1719.149384 6225 gdb_6226 CC1OCC(C)(C)O1 3.51784 1.596640 1.496210 1.0635 70.89 -0.2446 0.0811 0.3257 980.5977 0.175387 -386.161796 -386.152941 -386.151997 -386.195164 32.907 -1850.354614 -1862.572841 -1873.835373 -1717.538569 6226 gdb_6227 CC1(C(C1(C)C)O)C 2.10945 2.020760 1.567810 1.2773 78.50 -0.2364 0.0734 0.3099 1008.7927 0.196834 -350.199972 -350.189612 -350.188667 -350.234081 38.273 -2010.643630 -2023.695190 -2036.143086 -1865.177631 6227 gdb_6228 CC1(C)C(O)C1(C)O 2.13071 2.080870 1.596470 2.0718 71.50 -0.2293 0.0656 0.2950 961.2033 0.173201 -386.126735 -386.116773 -386.115829 -386.160164 37.142 -1828.353521 -1839.877096 -1851.139627 -1695.575754 6228 gdb_6229 CC1(O)C(O)C1(C)O 2.16939 2.105880 1.622580 2.3756 64.52 -0.2263 0.0633 0.2896 917.7734 0.149211 -422.046951 -422.037236 -422.036291 -422.080125 36.103 -1641.955110 -1651.855947 -1661.931859 -1522.132266 6229 gdb_6230 CC1C(C1(C)C)(C)C 2.03623 1.957810 1.543540 0.0551 85.88 -0.2463 0.0792 0.3255 1064.6978 0.220178 -314.275175 -314.264488 -314.263544 -314.309605 39.638 -2194.167422 -2208.791519 -2222.426035 -2035.787916 6230 gdb_6231 CC1C(C)(C)C1(C)O 2.05602 2.016810 1.574200 1.3824 78.82 -0.2372 0.0738 0.3110 1016.2870 0.196584 -350.203280 -350.192960 -350.192016 -350.237120 38.492 -2012.719430 -2025.796090 -2038.244613 -1867.084631 6231 gdb_6232 CC1C(C)(O)C1(C)O 2.10410 2.097850 1.611300 1.7253 71.85 -0.2334 0.0706 0.3041 964.5292 0.173108 -386.131502 -386.121536 -386.120592 -386.164933 37.203 -1831.344856 -1842.865921 -1854.128453 -1698.568344 6232 gdb_6233 CC1(C(N1C)(C)C)C 2.17637 1.970070 1.591870 1.1175 82.73 -0.2103 0.0790 0.2893 1026.3396 0.208207 -330.312286 -330.301751 -330.300807 -330.346524 38.940 -2068.850737 -2082.681036 -2095.722555 -1916.728123 6233 gdb_6234 CC1(CCC1(C)C)C 2.38188 1.819080 1.790810 0.0443 84.38 -0.2733 0.0745 0.3478 996.2306 0.221949 -314.276806 -314.267390 -314.266446 -314.309393 37.575 -2195.190889 -2210.612551 -2224.247066 -2035.654884 6234 gdb_6235 CC1(C)CCC1(C)O 2.42827 1.862460 1.845410 1.2984 77.53 -0.2499 0.0714 0.3213 947.6459 0.197911 -350.207968 -350.198614 -350.197670 -350.240621 36.695 -2015.661192 -2029.344026 -2041.792549 -1869.281540 6235 gdb_6236 CC1(COC1(C)C)C 2.48584 1.870910 1.785150 1.6874 77.23 -0.2383 0.0733 0.3116 956.4945 0.197773 -350.204379 -350.194968 -350.194024 -350.237449 36.139 -2013.409062 -2027.056128 -2039.504651 -1867.291081 6236 gdb_6237 CC1(O)COC1(C)C 2.53384 1.910370 1.840760 2.3051 70.53 -0.2402 0.0644 0.3046 908.6184 0.173860 -386.133947 -386.124652 -386.123707 -386.166940 35.185 -1832.879115 -1844.821239 -1856.083143 -1699.827755 6237 gdb_6238 CC1(O)CCC1(C)O 2.49770 1.904410 1.879620 1.9976 70.81 -0.2427 0.0657 0.3085 902.7751 0.174182 -386.131410 -386.122276 -386.121332 -386.163863 35.583 -1831.287125 -1843.330278 -1854.592809 -1697.896909 6238 gdb_6239 CC(=N)NC(=O)C#C 4.59967 1.265930 0.998740 1.0130 70.08 -0.2616 -0.0503 0.2113 1105.8786 0.105809 -378.725503 -378.717098 -378.716154 -378.758852 29.652 -1416.729579 -1423.898242 -1431.602798 -1323.654307 6239 gdb_6240 CC(=N)OC(=O)C#C 4.83347 1.239630 1.142210 2.3210 63.57 -0.2869 -0.0538 0.2331 1040.6383 0.092325 -398.592430 -398.584016 -398.583072 -398.626149 28.853 -1345.496013 -1351.770475 -1358.882035 -1259.390483 6240 gdb_6241 CC(=N)OC(=O)C#N 4.82871 1.232360 1.152050 4.7958 58.10 -0.3083 -0.0798 0.2284 1017.4218 0.081658 -414.690227 -414.682110 -414.681166 -414.723802 27.082 -1258.260339 -1263.831991 -1270.350555 -1178.441822 6241 gdb_6242 CC(=O)CC(=O)C#C 4.62156 1.157340 1.008240 3.2792 66.64 -0.2518 -0.0718 0.1800 1127.2710 0.102714 -382.536842 -382.527932 -382.526987 -382.572086 30.259 -1459.218214 -1466.070612 -1473.774540 -1367.692261 6242 gdb_6243 CC(=O)NC(=N)C#C 4.47732 1.239370 0.976600 5.2364 68.71 -0.2458 -0.0435 0.2022 1132.3333 0.104885 -378.718797 -378.709985 -378.709041 -378.753316 30.278 -1412.521504 -1419.434771 -1427.139326 -1320.180417 6243 gdb_6244 CC(=O)NC(=O)C#C 4.58286 1.240570 0.982280 5.9450 64.01 -0.2563 -0.0577 0.1986 1113.5082 0.092516 -398.617103 -398.608448 -398.607504 -398.651246 29.292 -1360.978542 -1367.101775 -1374.213335 -1275.139076 6244 gdb_6245 C#CC(=O)NC(=N)N 4.84211 1.278310 1.012870 0.5242 66.39 -0.2369 -0.0508 0.1861 1071.3356 0.095138 -394.788266 -394.780204 -394.779259 -394.820898 29.285 -1307.509755 -1314.004474 -1321.115405 -1220.361933 6245 gdb_6246 C#CC(=O)CC(=O)N 4.62193 1.205540 0.987520 2.6147 63.60 -0.2514 -0.0783 0.1730 1097.1315 0.093225 -398.612534 -398.604232 -398.603288 -398.646425 29.156 -1358.111454 -1364.456197 -1371.567757 -1272.113855 6246 gdb_6247 C#CC(=N)NC(=O)N 4.83599 1.262150 1.000920 3.5836 65.23 -0.2567 -0.0466 0.2101 1074.2116 0.095279 -394.799402 -394.791290 -394.790346 -394.832238 29.253 -1314.497696 -1320.961038 -1328.072598 -1227.477885 6247 gdb_6248 C#CC(=O)NC(=O)N 4.81894 1.242360 0.998050 6.2655 60.24 -0.2613 -0.0500 0.2114 1075.6364 0.082363 -414.680262 -414.672036 -414.671092 -414.713641 28.743 -1252.007212 -1257.510466 -1264.029029 -1172.065703 6248 gdb_6249 CC(=N)NC(=O)C=O 3.75861 1.407930 1.030680 1.5064 63.32 -0.2648 -0.0922 0.1726 1067.3637 0.106077 -415.906034 -415.897786 -415.896842 -415.939388 28.403 -1393.338554 -1400.605108 -1408.309664 -1300.010395 6249 gdb_6250 CC(=N)OC(=O)C=O 5.15659 1.168920 1.074560 3.7649 57.39 -0.2737 -0.0945 0.1793 1071.8133 0.092167 -435.765726 -435.757287 -435.756343 -435.799944 27.968 -1317.564960 -1323.823107 -1330.934666 -1231.516533 6250 gdb_6251 CC(=O)NC(=N)C=O 4.27520 1.330090 1.035860 3.9180 62.59 -0.2671 -0.0777 0.1894 1076.6138 0.105545 -415.904301 -415.895703 -415.894758 -415.939102 28.731 -1392.251081 -1399.298007 -1407.001935 -1299.830928 6251 gdb_6252 CC(=O)NC(=O)C=O 3.71739 1.392730 1.019590 3.6107 57.59 -0.2570 -0.0989 0.1581 1067.1380 0.093009 -435.798704 -435.790302 -435.789357 -435.832631 27.898 -1338.258951 -1344.540316 -1351.651248 -1252.027920 6252 gdb_6253 C(=O)C(=O)NC(=N)N 3.91387 1.424060 1.045660 2.0844 59.74 -0.2433 -0.0945 0.1488 1032.4329 0.095463 -431.968421 -431.960526 -431.959582 -432.001051 28.041 -1283.882786 -1290.481671 -1297.593231 -1196.477685 6253 gdb_6254 C(=O)C(=N)NC(=O)N 4.29726 1.375350 1.068980 5.1033 58.89 -0.2637 -0.0701 0.1937 1022.7738 0.095481 -431.968009 -431.959960 -431.959016 -432.001168 28.217 -1283.624253 -1290.126501 -1297.238061 -1196.551104 6254 gdb_6255 C(=O)C(=O)NC(=O)N 3.99771 1.407940 1.041230 2.1899 53.73 -0.2733 -0.1022 0.1711 1016.0387 0.083270 -451.876831 -451.869017 -451.868073 -451.909586 27.006 -1238.680176 -1244.441336 -1250.959899 -1158.091077 6255 gdb_6256 CC(C)N=C(C#N)N 4.03563 1.134150 1.010190 4.9401 74.22 -0.2598 -0.0377 0.2221 1197.1084 0.140575 -360.063097 -360.053808 -360.052864 -360.097006 33.311 -1615.959294 -1625.238897 -1634.722441 -1503.126901 6256 gdb_6257 CC(C)N=C(C=O)N 4.52851 1.058070 0.970420 2.6295 74.20 -0.2439 -0.0598 0.1842 1246.5071 0.151716 -381.146077 -381.136664 -381.135720 -381.180209 33.792 -1679.958310 -1690.048654 -1700.125194 -1560.632453 6257 gdb_6258 CC(C)CC(=O)C#C 4.20634 1.070920 0.952070 2.5889 75.55 -0.2634 -0.0561 0.2072 1263.3922 0.150098 -347.794481 -347.784972 -347.784027 -347.829061 33.915 -1756.879618 -1766.910977 -1776.986889 -1638.451099 6258 gdb_6259 CC(C)CC(=O)C#N 4.21275 1.069680 0.947920 3.6157 70.11 -0.2952 -0.0851 0.2101 1241.6736 0.139462 -363.895049 -363.885828 -363.884884 -363.929465 32.138 -1671.382772 -1680.705673 -1690.189216 -1559.228716 6259 gdb_6260 CC(C)NC(=N)C#N 4.07044 1.128770 1.000500 3.2412 72.78 -0.2486 -0.0393 0.2093 1200.0363 0.141284 -360.067912 -360.058662 -360.057718 -360.102112 32.677 -1618.980750 -1628.284826 -1637.768370 -1506.330962 6260 gdb_6261 CC(C)NC(=O)C#C 4.03455 1.067130 1.034570 3.6435 73.75 -0.2557 -0.0227 0.2330 1221.3426 0.139554 -363.865598 -363.856155 -363.855211 -363.901323 33.336 -1652.902004 -1662.085598 -1671.569142 -1541.569357 6261 gdb_6262 CC(C)OC(=O)C#C 4.19839 1.190050 1.051910 1.9358 69.29 -0.2763 -0.0389 0.2374 1152.0054 0.127137 -383.743541 -383.734493 -383.733548 -383.777471 31.940 -1588.581077 -1597.123984 -1606.013904 -1482.859615 6262 gdb_6263 CC(C)OC(=O)C#N 4.18879 1.189900 1.051750 4.5539 63.98 -0.3125 -0.0660 0.2465 1129.4682 0.116566 -399.843389 -399.834633 -399.833689 -399.877235 30.127 -1502.632424 -1510.469384 -1518.766935 -1403.235626 6263 gdb_6264 CC(O)CC(=O)C#C 4.68080 1.111210 0.937360 3.4616 68.88 -0.2599 -0.0696 0.1903 1207.6035 0.127224 -383.723559 -383.714625 -383.713680 -383.757457 32.010 -1576.042192 -1584.656635 -1593.546555 -1470.300650 6264 gdb_6265 CC(O)CC(=O)C#N 3.33350 1.365950 1.114020 4.6189 62.92 -0.2864 -0.0859 0.2005 1068.1866 0.116193 -399.818578 -399.809625 -399.808681 -399.852931 30.777 -1487.063298 -1494.776639 -1503.074190 -1387.984647 6265 gdb_6266 CN(C)CC(=O)C#C 3.00878 1.390500 1.179650 2.8791 71.97 -0.2236 -0.0585 0.1652 1088.5735 0.138698 -363.819828 -363.810470 -363.809525 -363.854562 32.673 -1624.180917 -1633.417850 -1642.900766 -1512.226409 6266 gdb_6267 CN(C)CC(=O)C#N 3.01327 1.413660 1.200090 4.1990 67.02 -0.2407 -0.0864 0.1543 1057.6940 0.128079 -379.920959 -379.911866 -379.910922 -379.955482 30.971 -1539.037359 -1547.551401 -1556.441948 -1433.327820 6267 gdb_6268 CC(C)CC(=O)C=O 3.55509 1.140840 0.973860 1.0622 69.08 -0.2506 -0.0945 0.1561 1235.6546 0.150070 -384.970315 -384.960839 -384.959895 -385.005364 32.890 -1730.541183 -1740.592622 -1750.669161 -1612.150942 6268 gdb_6269 CC(C)NC(=N)C=O 4.61440 1.043380 0.945870 3.6937 72.06 -0.2352 -0.0672 0.1680 1261.3938 0.151900 -381.141691 -381.132291 -381.131346 -381.175997 33.283 -1677.206055 -1687.304558 -1697.380470 -1557.989385 6269 gdb_6270 CC(C)NC(=O)C=O 3.33900 1.178700 1.075660 2.3846 67.37 -0.2494 -0.0744 0.1750 1175.3943 0.140048 -401.046992 -401.037786 -401.036842 -401.082232 31.904 -1630.052519 -1639.384205 -1648.867749 -1518.159507 6270 gdb_6271 CC(C)OC(=O)C=O 3.51058 1.285760 1.083570 2.0644 62.89 -0.2631 -0.0824 0.1807 1121.5814 0.127115 -420.918571 -420.909512 -420.908568 -420.952960 30.952 -1561.738124 -1570.273502 -1579.164049 -1456.048666 6271 gdb_6272 CC(O)CC(=O)C=O 3.67930 1.139560 0.962750 1.2964 61.88 -0.2532 -0.0992 0.1540 1191.0277 0.126533 -420.894574 -420.885365 -420.884421 -420.929401 31.714 -1546.679791 -1555.121042 -1564.011589 -1441.265181 6272 gdb_6273 CN(C)CC(=O)C=O 2.81850 1.612280 1.159840 1.8162 68.51 -0.2234 -0.0885 0.1349 1052.5167 0.138944 -400.995101 -400.985756 -400.984811 -401.030024 31.717 -1597.490449 -1606.734912 -1616.217828 -1485.398517 6273 gdb_6274 CC(C)CC(C)C#C 3.51200 1.021700 0.948500 0.7998 84.55 -0.2559 0.0559 0.3117 1359.2234 0.197310 -313.050656 -313.040360 -313.039416 -313.085833 37.811 -2053.622349 -2066.714697 -2079.163220 -1909.082553 6274 gdb_6275 CC(C)CC(C)C#N 2.82002 1.208200 1.056970 3.8035 78.80 -0.3118 0.0362 0.3480 1255.4172 0.187158 -329.161580 -329.151650 -329.150706 -329.196504 35.676 -1974.623986 -1987.056822 -1998.912349 -1836.302805 6275 gdb_6276 CC(C)CC(N)C#N 3.67639 1.019400 0.959880 3.0265 76.11 -0.2684 0.0279 0.2964 1306.8557 0.176317 -345.203826 -345.193999 -345.193055 -345.238784 35.224 -1852.529560 -1864.137849 -1875.400380 -1720.607088 6276 gdb_6277 CC(C)CC(O)C#C 3.75263 1.022120 0.959910 1.2402 77.59 -0.2633 0.0326 0.2959 1313.3192 0.173607 -348.974538 -348.964435 -348.963491 -349.009739 36.586 -1869.524386 -1880.960110 -1892.222642 -1738.114589 6277 gdb_6278 CC(C)CC(O)C#N 3.75819 1.025150 0.961940 3.5656 72.41 -0.3003 0.0117 0.3120 1285.6529 0.163365 -365.081232 -365.071514 -365.070570 -365.116239 34.494 -1787.871660 -1798.659795 -1809.329330 -1662.717500 6278 gdb_6279 CC(C)NC(C)C#N 3.45608 1.064320 1.010810 4.5632 76.44 -0.2404 0.0321 0.2724 1278.3944 0.175498 -345.197181 -345.187326 -345.186382 -345.232469 35.256 -1848.359762 -1859.950481 -1871.213013 -1716.644368 6279 gdb_6280 CC(C)OC(C)C#C 2.99003 1.405270 1.016790 0.9378 77.87 -0.2548 0.0411 0.2959 1204.1879 0.172925 -348.971960 -348.961901 -348.960957 -349.007271 36.377 -1867.906668 -1879.370002 -1890.632534 -1736.565897 6280 gdb_6281 CC(C)OC(C)C#N 3.01076 1.425090 1.023240 3.5945 72.77 -0.2788 0.0218 0.3006 1175.6675 0.162485 -365.079893 -365.070091 -365.069147 -365.117626 34.426 -1787.031425 -1797.766849 -1808.436385 -1663.587855 6281 gdb_6282 CC(CN(C)C)C#N 3.75700 1.048100 1.005030 4.1838 76.69 -0.2283 0.0383 0.2665 1269.9584 0.175768 -345.190422 -345.180685 -345.179741 -345.225190 34.490 -1844.118429 -1855.783194 -1867.045725 -1712.076730 6282 gdb_6283 CC(O)CC(C)C#C 2.89227 1.216330 1.055450 1.2033 77.16 -0.2547 0.0592 0.3138 1234.9121 0.173760 -348.979657 -348.969612 -348.968668 -349.014385 36.641 -1872.736605 -1884.208724 -1895.471256 -1741.029996 6283 gdb_6284 CC(O)CC(C)C#N 2.94235 1.211270 1.058920 4.8931 71.96 -0.2790 0.0380 0.3170 1211.7560 0.163615 -365.088524 -365.078903 -365.077959 -365.122994 34.448 -1792.447456 -1803.296459 -1813.965994 -1666.956323 6284 gdb_6285 CC(O)CC(N)C#N 4.11405 1.098610 0.910150 1.5670 69.49 -0.2601 0.0164 0.2766 1247.6825 0.153664 -381.134202 -381.125121 -381.124177 -381.167927 33.010 -1672.506640 -1682.805318 -1692.881858 -1552.925388 6285 gdb_6286 CC(O)CC(O)C#C 4.16288 1.114760 0.919490 3.8046 70.63 -0.2469 0.0480 0.2950 1248.7336 0.150639 -384.902690 -384.893255 -384.892311 -384.936773 34.717 -1688.105887 -1698.183054 -1708.259593 -1569.109472 6286 gdb_6287 CC(O)CC(O)C#N 4.19538 1.114950 0.923520 5.6182 65.32 -0.2799 0.0255 0.3054 1218.8948 0.140667 -401.010349 -401.001421 -401.000477 -401.043956 32.342 -1607.058707 -1616.564840 -1626.048384 -1494.140972 6287 gdb_6288 CN(C)CC(N)C#N 3.91841 1.050990 1.017280 4.7980 73.23 -0.2355 0.0251 0.2606 1239.8067 0.165030 -361.231643 -361.222108 -361.221163 -361.265985 33.911 -1721.380806 -1732.283148 -1742.952056 -1595.449163 6288 gdb_6289 CN(C)CC(O)C#N 4.17028 1.069550 1.026830 5.6293 69.75 -0.2493 0.0193 0.2686 1206.3490 0.152676 -381.112239 -381.103066 -381.102122 -381.146296 32.598 -1658.724660 -1668.965607 -1679.042147 -1539.351741 6289 gdb_6290 CC(C)CC(C)C=O 3.32253 0.994610 0.945130 2.8416 79.42 -0.2444 -0.0175 0.2269 1368.5875 0.197246 -350.228721 -350.218393 -350.217448 -350.264600 36.632 -2028.683886 -2041.755526 -2054.203422 -1884.328578 6290 gdb_6291 CC(C)CC(O)C=O 4.23721 0.975020 0.934390 2.1541 72.88 -0.2721 -0.0357 0.2364 1325.4837 0.174054 -386.159311 -386.149581 -386.148637 -386.194272 34.776 -1848.795254 -1860.464411 -1871.726943 -1716.978831 6291 gdb_6292 CC(C)CN(C)C=O 3.83473 1.078200 0.997320 3.8558 76.64 -0.2393 0.0323 0.2716 1275.4958 0.186974 -366.298745 -366.288732 -366.287788 -366.334048 35.222 -1924.020405 -1936.400530 -1948.256058 -1785.681026 6292 gdb_6293 CC(C)OC(C)C=O 3.84450 1.060260 0.962790 2.9979 72.53 -0.2499 -0.0254 0.2245 1290.8825 0.172438 -386.152639 -386.142438 -386.141494 -386.188612 35.460 -1844.608514 -1855.982114 -1867.244646 -1713.427130 6293 gdb_6294 CC(O)CC(C)C=O 3.53233 1.022970 0.962510 3.3542 72.08 -0.2455 -0.0173 0.2283 1307.3047 0.173509 -386.156534 -386.146449 -386.145504 -386.192257 35.434 -1847.052661 -1858.499053 -1869.760957 -1715.714400 6294 gdb_6295 CC(O)CC(O)C=O 3.50975 1.194160 0.930570 4.0649 65.17 -0.2467 -0.0217 0.2251 1222.9751 0.150510 -422.086193 -422.076784 -422.075840 -422.120632 33.588 -1666.579818 -1676.672673 -1686.749212 -1547.550773 6295 gdb_6296 CC(O)CN(C)C=O 4.06112 1.090890 0.946470 4.7574 70.14 -0.2351 0.0314 0.2665 1254.5575 0.163498 -402.223251 -402.213546 -402.212602 -402.258186 34.019 -1740.314008 -1751.109673 -1761.779208 -1614.858643 6296 gdb_6297 CC(=O)CC(O)C#C 4.38522 1.103740 1.033570 3.5147 67.80 -0.2447 -0.0172 0.2275 1161.3538 0.126365 -383.719782 -383.710373 -383.709429 -383.754631 32.905 -1573.672090 -1581.988467 -1590.879015 -1468.527310 6297 gdb_6298 CC(=O)CC(O)C#N 4.39617 1.071750 1.004450 4.2150 62.72 -0.2662 -0.0313 0.2349 1170.4176 0.115775 -399.826027 -399.816948 -399.816003 -399.860656 30.945 -1491.737613 -1499.371887 -1507.668811 -1392.832154 6298 gdb_6299 CC(CC(C)=O)C#C 4.10930 1.090180 0.961910 2.3407 74.46 -0.2464 -0.0163 0.2301 1245.3007 0.149710 -347.800058 -347.790337 -347.789393 -347.835053 34.302 -1760.379236 -1770.277563 -1780.354102 -1642.211133 6299 gdb_6300 CC(CC(C)=O)C#N 4.12541 1.094870 0.967540 3.8492 69.33 -0.2652 -0.0303 0.2349 1215.6047 0.139519 -363.908873 -363.899529 -363.898584 -363.943633 32.182 -1680.057456 -1689.303174 -1698.786090 -1568.119263 6300 gdb_6301 CC(CC(N)=O)C#C 4.27877 1.094430 0.988190 3.4142 70.78 -0.2480 0.0258 0.2738 1197.1600 0.139558 -363.871568 -363.861978 -363.861034 -363.906475 33.960 -1656.648233 -1665.739583 -1675.223127 -1544.802284 6301 gdb_6302 CC(CC(N)=O)C#N 4.28423 1.103730 0.989860 4.9077 65.63 -0.2667 0.0116 0.2783 1168.1608 0.129399 -379.980630 -379.971457 -379.970513 -380.015196 31.818 -1576.481448 -1584.945289 -1593.835837 -1470.798892 6302 gdb_6303 CC(NC(C)=O)C#C 3.70747 1.180430 1.024120 3.1630 72.23 -0.2450 0.0258 0.2707 1187.7433 0.139031 -363.868168 -363.858398 -363.857454 -363.904409 33.706 -1654.514702 -1663.493101 -1672.976645 -1543.505850 6303 gdb_6304 CC(NC(C)=O)C#N 3.51617 1.187670 1.063850 3.8762 67.16 -0.2652 0.0072 0.2724 1154.8832 0.128739 -379.974805 -379.965453 -379.964509 -380.010348 31.630 -1572.826208 -1581.177725 -1590.068273 -1467.756729 6304 gdb_6305 CC(NC(N)=O)C#C 4.04562 1.176450 1.027020 3.2097 67.93 -0.2469 0.0408 0.2877 1149.3463 0.128933 -379.929519 -379.920349 -379.919405 -379.963671 33.096 -1544.408836 -1552.874559 -1561.765107 -1438.466491 6305 gdb_6306 CC(NC(N)=O)C#N 3.93077 1.172910 1.049160 3.8462 63.00 -0.2676 0.0226 0.2902 1122.2785 0.118593 -396.036713 -396.027886 -396.026942 -396.070914 31.046 -1463.069864 -1470.861643 -1479.159195 -1363.535641 6306 gdb_6307 CC(OC(C)=O)C#C 3.84079 1.236440 1.069790 1.5371 68.12 -0.2662 0.0108 0.2769 1133.7978 0.126575 -383.746941 -383.737582 -383.736638 -383.782012 32.248 -1590.714607 -1599.062359 -1607.952907 -1485.709134 6307 gdb_6308 CC(OC(C)=O)C#N 3.81476 1.242380 1.081650 3.1246 63.09 -0.2918 -0.0074 0.2844 1105.7804 0.116188 -399.852355 -399.843330 -399.842386 -399.887464 30.221 -1508.258670 -1515.926830 -1524.224381 -1409.654415 6308 gdb_6309 CC(OC(N)=O)C#C 3.97666 1.243630 1.084520 2.0976 64.17 -0.2655 0.0311 0.2966 1096.0986 0.116414 -399.811488 -399.802543 -399.801599 -399.845578 31.820 -1482.614259 -1490.332620 -1498.630171 -1383.370573 6309 gdb_6310 CC(OC(N)=O)C#N 3.90615 1.251720 1.100930 3.5706 59.21 -0.2902 0.0114 0.3016 1067.4538 0.105966 -415.917466 -415.908806 -415.907862 -415.951699 29.856 -1400.512237 -1407.520257 -1415.224813 -1307.735659 6310 gdb_6311 NC(=O)CC(O)C#C 4.44659 1.163930 0.952590 3.5367 64.14 -0.2407 0.0128 0.2535 1148.7621 0.116823 -399.794458 -399.785604 -399.784660 -399.828407 31.903 -1471.927781 -1479.703245 -1488.000797 -1372.595616 6311 gdb_6312 NC(=O)CC(O)C#N 4.55161 1.078460 1.037100 5.3863 59.03 -0.2670 0.0084 0.2754 1121.2604 0.105707 -415.897898 -415.888972 -415.888028 -415.932165 30.558 -1388.233141 -1395.074244 -1402.778799 -1295.477898 6312 gdb_6313 NC(CC(N)=O)C#N 4.31589 1.158690 0.947720 4.5702 62.97 -0.2503 0.0075 0.2578 1145.6969 0.119530 -396.022958 -396.014420 -396.013476 -396.056583 30.411 -1454.438478 -1462.411607 -1470.709159 -1354.542810 6313 gdb_6314 [NH3+]C(CC([O-])=O)C#C 4.52159 1.167360 0.959420 6.0352 64.03 -0.2524 0.0118 0.2642 1138.8056 0.118261 -399.798592 -399.790354 -399.789410 -399.831537 29.976 -1474.521903 -1482.683913 -1490.981464 -1374.559720 6314 gdb_6315 CC(=O)CC(O)C=O 4.06525 1.158360 0.990360 2.9869 61.79 -0.2563 -0.0361 0.2203 1168.6480 0.126644 -420.906293 -420.897214 -420.896269 -420.940917 31.218 -1554.033569 -1562.556396 -1571.446316 -1448.491575 6315 gdb_6316 CC(CC(C)=O)C=O 3.40052 1.183220 0.991040 1.6016 69.04 -0.2519 -0.0234 0.2285 1211.2662 0.149563 -384.980682 -384.970986 -384.970042 -385.016405 33.001 -1737.046568 -1746.959956 -1757.036495 -1619.079269 6316 gdb_6317 CC(CC(N)=O)C=O 3.52972 1.191280 1.009250 2.3576 65.39 -0.2511 -0.0203 0.2308 1166.5127 0.139562 -401.052176 -401.042738 -401.041794 -401.087424 32.578 -1633.305526 -1642.491630 -1651.975173 -1521.417533 6317 gdb_6318 CC(NC(C)=O)C=O 4.14813 1.052100 1.010160 3.3129 67.32 -0.2497 -0.0311 0.2186 1217.3619 0.138936 -401.048854 -401.039115 -401.038171 -401.086177 32.445 -1631.220941 -1640.218165 -1649.701708 -1520.635030 6318 gdb_6319 CC(NC(N)=O)C=O 4.41771 1.051810 1.010720 3.8142 63.14 -0.2484 -0.0270 0.2214 1180.7354 0.128897 -417.110603 -417.101492 -417.100548 -417.145209 31.820 -1521.364823 -1529.866942 -1538.757490 -1415.451344 6319 gdb_6320 CC(OC(C)=O)C=O 4.41436 1.115300 1.023070 2.4012 62.76 -0.2637 -0.0345 0.2291 1165.5360 0.126300 -420.927853 -420.918429 -420.917485 -420.963676 31.181 -1567.562663 -1575.868999 -1584.759547 -1462.773052 6320 gdb_6321 CC(OC(N)=O)C=O 4.51629 1.119240 1.043340 3.4410 58.99 -0.2602 -0.0315 0.2288 1126.0690 0.116048 -436.992704 -436.983632 -436.982688 -437.027511 30.857 -1459.653077 -1467.291117 -1475.588669 -1360.603292 6321 gdb_6322 CC(=O)CN(C)C=O 4.40772 1.101390 1.069710 5.2768 67.10 -0.2403 -0.0282 0.2120 1166.1797 0.139276 -401.042325 -401.032860 -401.031916 -401.077850 31.743 -1627.123934 -1636.293096 -1645.776639 -1515.409762 6322 gdb_6323 CN(CC(=O)N)C=O 4.47132 1.121160 1.105360 6.4665 63.47 -0.2402 0.0140 0.2542 1113.1093 0.129117 -417.113353 -417.104042 -417.103098 -417.148567 31.432 -1523.090472 -1531.467090 -1540.357637 -1417.558519 6323 gdb_6324 CN(CC([O-])=O)C=[NH2+] 3.61239 1.807520 1.344430 3.5215 61.26 -0.2331 0.0130 0.2461 910.6628 0.131286 -417.088739 -417.080968 -417.080024 -417.120825 28.497 -1507.644966 -1516.987947 -1525.878495 -1400.150164 6324 gdb_6325 NC(=O)CC(O)C=O 4.97752 1.118000 0.954470 1.8090 59.58 -0.2463 -0.0520 0.1944 1140.3749 0.117320 -436.979509 -436.971033 -436.970089 -437.013236 30.087 -1451.373096 -1459.385131 -1467.682683 -1351.645601 6325 gdb_6326 CC(=NC)NC(=O)C 4.83492 1.118300 0.923800 1.3289 74.87 -0.2394 -0.0074 0.2320 1264.5078 0.151131 -381.168573 -381.158469 -381.157525 -381.205716 33.567 -1694.074752 -1703.731488 -1713.808028 -1576.638325 6326 gdb_6327 CC(=NC)NC(=O)N 5.03323 1.127590 0.934710 2.0027 70.98 -0.2347 0.0076 0.2423 1223.1645 0.140997 -397.230977 -397.221359 -397.220415 -397.266593 33.099 -1584.629652 -1593.702178 -1603.185721 -1472.612393 6327 gdb_6328 CC(=NC)OC(=O)C 4.34175 1.171620 1.104200 1.8772 68.40 -0.2568 0.0014 0.2582 1161.1032 0.138143 -401.041604 -401.031794 -401.030850 -401.077334 32.691 -1626.671500 -1635.624171 -1645.107715 -1515.085968 6328 gdb_6329 CC(=NC)OC(=O)N 3.95325 1.360210 1.024860 4.5253 65.47 -0.2616 -0.0012 0.2605 1115.4679 0.127959 -417.109984 -417.100593 -417.099649 -417.145762 31.745 -1520.976394 -1529.302811 -1538.193359 -1415.798356 6329 gdb_6330 C[NH+]=C(N)CC([O-])=O 2.65968 1.250390 1.055720 1.1805 63.07 -0.1918 0.0477 0.2396 1158.6356 0.127368 -417.109311 -417.098825 -417.097881 -417.147208 33.887 -1520.554081 -1528.193375 -1537.083923 -1416.705734 6330 gdb_6331 CC(=O)NC(=NC)N 5.28624 1.131290 0.944500 0.8311 70.67 -0.2199 -0.0011 0.2188 1225.3978 0.141159 -397.234171 -397.224793 -397.223849 -397.268999 32.686 -1586.633916 -1595.857043 -1605.340587 -1474.122180 6331 gdb_6332 CC(C)OC(=NC)C 3.46859 1.215810 1.036700 0.8157 78.20 -0.2382 0.0340 0.2722 1258.6043 0.185012 -366.283776 -366.273182 -366.272238 -366.320128 36.598 -1914.627223 -1926.642765 -1938.498293 -1776.946101 6332 gdb_6333 CC(=N)NC(=O)CO 5.39029 1.077570 0.908230 4.2004 64.00 -0.2606 -0.0245 0.2361 1229.2214 0.129471 -417.097678 -417.088805 -417.087861 -417.131741 30.948 -1513.254269 -1521.905735 -1530.796283 -1407.000052 6333 gdb_6334 CC(=O)CC(=O)CO 3.61013 1.238370 1.070640 2.2408 62.92 -0.2505 -0.0420 0.2085 1121.2392 0.126439 -420.903644 -420.894250 -420.893306 -420.938959 31.753 -1552.371297 -1560.696459 -1569.587007 -1447.262912 6334 gdb_6335 CC(=O)NC(=N)CO 4.28611 1.222380 0.965910 2.1453 64.73 -0.2561 -0.0114 0.2448 1165.0347 0.129613 -417.098170 -417.089154 -417.088210 -417.132721 31.203 -1513.563003 -1522.124736 -1531.015283 -1407.615011 6335 gdb_6336 CC(=O)NC(=O)CN 5.31925 1.054350 0.893720 4.7582 63.49 -0.2395 -0.0220 0.2175 1259.9578 0.128807 -417.111036 -417.101443 -417.100499 -417.147217 31.730 -1521.636534 -1529.836194 -1538.726742 -1416.711382 6336 gdb_6337 CC(=O)NC(=O)CO 5.36555 1.059070 0.894400 7.0659 60.37 -0.2439 -0.0194 0.2245 1234.1749 0.115626 -436.980345 -436.970881 -436.969936 -437.016319 31.087 -1451.897694 -1459.289750 -1467.586674 -1353.580211 6337 gdb_6338 CCC(=N)NC(=O)C 5.18038 1.062640 0.896410 4.9072 70.93 -0.2435 -0.0097 0.2338 1299.6406 0.152498 -381.175161 -381.165605 -381.164661 -381.210983 32.764 -1698.208781 -1708.209392 -1718.285932 -1579.943415 6338 gdb_6339 CCC(=N)NC(=O)N 5.39566 1.071210 0.904500 5.4887 67.30 -0.2450 0.0108 0.2559 1259.4282 0.142265 -397.237683 -397.228588 -397.227643 -397.271882 32.377 -1588.837728 -1598.238440 -1607.721356 -1475.931288 6339 gdb_6340 CCC(=O)CC(=O)C 2.87021 1.529290 1.165200 1.7155 69.43 -0.2474 -0.0379 0.2095 1082.1617 0.150657 -384.987045 -384.977594 -384.976650 -385.022005 32.775 -1741.039408 -1751.106535 -1761.183075 -1622.593319 6340 gdb_6341 CCC(=O)CC(=O)N 3.34406 1.296870 1.062870 2.5207 65.84 -0.2449 -0.0324 0.2125 1135.9921 0.140835 -401.061805 -401.052792 -401.051848 -401.096741 31.761 -1639.347810 -1648.800605 -1658.284149 -1527.264035 6341 gdb_6342 CCC(=O)NC(=N)C 5.03435 1.097230 0.916040 0.8694 72.53 -0.2517 -0.0073 0.2443 1271.2964 0.152717 -381.177126 -381.167702 -381.166757 -381.212432 32.643 -1699.441837 -1709.525279 -1719.601191 -1580.852676 6342 gdb_6343 CCC(=O)NC(=O)C 5.27590 1.057470 0.895540 5.7040 67.20 -0.2415 -0.0178 0.2237 1290.6015 0.139530 -401.068565 -401.058976 -401.058032 -401.104357 32.227 -1643.589771 -1652.681121 -1662.164664 -1532.043143 6343 gdb_6344 CCC(=O)NC(=N)N 5.34288 1.106600 0.929980 0.7294 68.76 -0.2291 -0.0011 0.2281 1234.4373 0.142265 -397.240259 -397.231256 -397.230312 -397.274946 32.114 -1590.454191 -1599.912634 -1609.396178 -1477.853976 6344 gdb_6345 CCC(=O)NC(=O)N 5.48931 1.063880 0.909730 5.9312 63.48 -0.2460 -0.0026 0.2434 1247.9497 0.129476 -417.131539 -417.122428 -417.121483 -417.166331 31.609 -1534.502351 -1543.004470 -1551.894390 -1428.705589 6345 gdb_6346 CNC(=[NH2+])CC([O-])=O 2.65766 1.145730 1.066180 0.5258 63.77 -0.1941 0.0431 0.2372 1193.5163 0.127517 -417.110282 -417.099873 -417.098928 -417.148508 33.722 -1521.163392 -1528.851005 -1537.740925 -1417.521496 6346 gdb_6347 CC(=O)CC(=O)NC 3.82492 1.252590 0.994580 2.3568 67.22 -0.2424 -0.0308 0.2116 1181.8644 0.139912 -401.059323 -401.049858 -401.048914 -401.094895 31.946 -1637.790332 -1646.959494 -1656.443037 -1526.105653 6347 gdb_6348 CNC(=O)CC(=O)N 3.75416 1.303460 1.028770 3.0943 63.35 -0.2405 0.0118 0.2523 1123.6545 0.129968 -417.132543 -417.123317 -417.122373 -417.167535 31.434 -1535.132370 -1543.562326 -1552.452873 -1429.461109 6348 gdb_6349 CC(=N)NC(=O)NC 4.11945 1.287250 0.992980 3.7121 68.85 -0.2378 0.0059 0.2437 1170.2223 0.142152 -397.242301 -397.233048 -397.232103 -397.277064 31.761 -1591.735564 -1601.037130 -1610.520046 -1479.183040 6349 gdb_6350 CC(=O)NC(=O)NC 4.18644 1.293580 1.000630 2.0059 64.26 -0.2498 -0.0091 0.2407 1148.0431 0.129689 -417.144421 -417.135188 -417.134244 -417.179763 30.857 -1542.585922 -1551.011485 -1559.902033 -1437.134289 6350 gdb_6351 CNC(=O)NC(=O)N 5.59908 1.094650 0.955940 5.9575 60.59 -0.2518 0.0193 0.2711 1189.3732 0.118523 -433.188757 -433.179582 -433.178638 -433.223683 31.224 -1421.802990 -1429.375768 -1437.673320 -1322.467687 6351 gdb_6352 CC(=O)NC(=N)OC 5.36731 1.135630 0.948440 4.0249 64.07 -0.2543 -0.0054 0.2489 1203.4022 0.129249 -417.107888 -417.098738 -417.097794 -417.143069 30.880 -1519.661136 -1528.138782 -1537.029330 -1414.108474 6352 gdb_6353 COC(=N)NC(=O)N 4.33422 1.311570 1.058230 3.5536 61.01 -0.2482 0.0186 0.2668 1088.1621 0.118785 -433.159592 -433.150847 -433.149903 -433.193640 30.542 -1403.501690 -1411.344297 -1419.641849 -1303.615435 6353 gdb_6354 CC(=O)CC(=O)OC 4.30709 1.173840 1.024920 2.2976 62.99 -0.2510 -0.0233 0.2277 1158.9058 0.127402 -420.931432 -420.922178 -420.921234 -420.966972 30.856 -1569.808517 -1578.221531 -1587.112078 -1464.841322 6354 gdb_6355 COC(=O)CC(=O)N 5.06157 1.130030 0.972750 3.3303 59.28 -0.2481 -0.0049 0.2432 1159.1958 0.117694 -437.007339 -436.998618 -436.997674 -437.041777 29.925 -1468.836672 -1476.694967 -1484.992518 -1369.555335 6355 gdb_6356 CC(=N)NC(=O)OC 5.28675 1.133300 0.944280 4.3032 64.98 -0.2481 0.0068 0.2549 1214.5913 0.129205 -417.104436 -417.095192 -417.094248 -417.139459 30.992 -1517.494975 -1525.913635 -1534.804183 -1411.843167 6356 gdb_6357 CC(=O)NC(=O)OC 5.46819 1.129880 0.947520 4.8697 60.41 -0.2552 -0.0090 0.2463 1194.1913 0.116696 -437.007658 -436.998487 -436.997543 -437.042699 30.122 -1469.036847 -1476.612763 -1484.910315 -1370.133899 6357 gdb_6358 COC(=O)NC(=N)N 5.59051 1.178010 0.980870 1.6403 61.88 -0.2303 0.0180 0.2483 1143.3589 0.119272 -433.176489 -433.167902 -433.166957 -433.209991 30.168 -1414.104709 -1422.046463 -1430.343387 -1313.875834 6358 gdb_6359 COC(=O)NC(=O)N 5.70446 1.138270 0.961070 5.1276 56.63 -0.2606 0.0127 0.2734 1152.9300 0.106529 -453.070527 -453.061776 -453.060832 -453.104809 29.574 -1359.883539 -1366.833829 -1374.538384 -1266.881685 6359 gdb_6360 C(C(=O)NC(=N)N)O 5.53254 1.115570 0.935170 1.8332 61.72 -0.2414 -0.0150 0.2264 1169.1496 0.118996 -433.162232 -433.153730 -433.152786 -433.195720 30.485 -1405.158313 -1413.153406 -1421.450957 -1304.920653 6360 gdb_6361 C(C(=O)CO)C(=O)N 4.78884 1.078300 0.935860 2.6933 59.47 -0.2478 -0.0311 0.2167 1185.2294 0.116778 -436.978299 -436.969495 -436.968551 -437.012638 30.700 -1450.613810 -1458.420022 -1466.717574 -1351.270350 6361 gdb_6362 C(C(=N)NC(=O)N)O 4.34398 1.245100 0.979820 3.4293 60.98 -0.2512 0.0081 0.2593 1120.8174 0.119400 -433.160948 -433.152368 -433.151424 -433.194424 30.803 -1404.352592 -1412.298738 -1420.596290 -1304.107402 6362 gdb_6363 C(C(=O)NC(=O)N)O 5.69697 1.074110 0.916950 5.9599 56.52 -0.2653 -0.0172 0.2481 1179.6070 0.106300 -453.054346 -453.045792 -453.044848 -453.088295 29.797 -1349.729816 -1356.803725 -1364.508280 -1256.519002 6363 gdb_6364 C(C(=O)NC(=O)N)N 5.53901 1.060880 0.907360 5.2263 59.79 -0.2415 -0.0063 0.2352 1217.5818 0.118819 -433.174037 -433.164964 -433.164019 -433.208966 31.093 -1412.566057 -1420.202842 -1428.499766 -1313.232637 6364 gdb_6365 CC(C)CC(=O)CO 4.67560 0.947940 0.892960 2.8583 71.86 -0.2647 -0.0243 0.2404 1367.0193 0.174023 -386.167905 -386.158059 -386.157115 -386.203400 34.934 -1854.188066 -1865.784432 -1877.046964 -1722.706733 6365 gdb_6366 CC(C)NC(=O)CO 4.62367 0.946040 0.933730 4.3663 69.60 -0.2531 0.0242 0.2773 1336.8833 0.163548 -402.239413 -402.229622 -402.228677 -402.276137 34.276 -1750.455808 -1761.197507 -1771.866415 -1626.123058 6366 gdb_6367 CC(C)OC(=O)CN 4.62085 1.040510 0.950370 1.8938 68.67 -0.2440 0.0181 0.2620 1294.1869 0.163431 -402.239783 -402.229779 -402.228835 -402.275999 34.398 -1750.687987 -1761.296026 -1771.965562 -1626.036461 6367 gdb_6368 CC(C)OC(=O)CO 4.71940 1.049430 0.958050 3.1553 65.38 -0.2675 0.0072 0.2746 1259.0924 0.150967 -422.119421 -422.109898 -422.108954 -422.154209 33.229 -1687.430687 -1697.452006 -1707.528545 -1568.620643 6368 gdb_6369 CC(O)CC(=O)CO 4.21825 1.064330 0.966150 4.2729 65.24 -0.2620 -0.0238 0.2381 1242.6249 0.150667 -422.092774 -422.083238 -422.082294 -422.127786 33.677 -1670.709455 -1680.722616 -1690.799155 -1552.039973 6369 gdb_6370 CCC(=O)CC(C)C 4.59444 0.942520 0.874960 2.3377 78.93 -0.2409 -0.0068 0.2341 1443.5308 0.197058 -350.244453 -350.234024 -350.233080 -350.280625 36.819 -2038.555858 -2051.564119 -2064.012643 -1894.384410 6370 gdb_6371 CCC(=O)CC(C)O 5.06976 0.984060 0.859590 3.4080 72.26 -0.2509 -0.0221 0.2288 1384.8064 0.174253 -386.174569 -386.164781 -386.163837 -386.209769 34.828 -1858.369786 -1870.002548 -1881.265079 -1726.703338 6371 gdb_6372 CCC(=O)NC(C)C 4.36301 0.956090 0.933890 3.3235 76.93 -0.2395 0.0384 0.2779 1394.9958 0.186699 -366.315288 -366.304958 -366.304014 -366.352289 36.156 -1934.401287 -1946.582491 -1958.438019 -1797.127418 6372 gdb_6373 CCC(=O)OC(C)C 4.59083 1.043780 0.953330 1.7317 72.44 -0.2641 0.0218 0.2858 1323.8277 0.174071 -386.197733 -386.187694 -386.186750 -386.233754 34.905 -1872.905405 -1884.380662 -1895.643193 -1741.754141 6373 gdb_6374 CN(C)CC(=O)CO 3.75899 1.093870 1.028290 3.5179 69.06 -0.2315 -0.0273 0.2043 1229.2854 0.162793 -402.194320 -402.184784 -402.183840 -402.228970 33.707 -1722.159545 -1733.061259 -1743.730794 -1596.525341 6374 gdb_6375 CC(C)CC(=O)NC 4.47930 0.973810 0.950020 3.2493 76.58 -0.2420 0.0368 0.2788 1361.6878 0.186852 -366.310724 -366.300368 -366.299424 -366.347213 36.034 -1931.537335 -1943.702225 -1955.557752 -1793.942182 6375 gdb_6376 CNC(=O)CC(C)O 3.68214 1.198650 0.947910 3.5687 69.52 -0.2341 0.0385 0.2726 1248.3775 0.164011 -402.238837 -402.229084 -402.228139 -402.273932 34.229 -1750.094363 -1760.859907 -1771.528816 -1624.739400 6376 gdb_6377 CC(C)NC(=O)NC 4.69237 1.021270 0.944080 3.4016 73.61 -0.2369 0.0651 0.3020 1329.0091 0.175727 -382.370706 -382.360463 -382.359519 -382.406349 35.728 -1820.572409 -1831.919027 -1843.181558 -1688.823757 6377 gdb_6378 CC(C)OC(=O)NC 4.68371 1.078340 0.981290 2.2656 69.89 -0.2479 0.0685 0.3164 1273.3787 0.163365 -402.256823 -402.246801 -402.245857 -402.292469 34.348 -1761.380740 -1771.977484 -1782.647020 -1636.371535 6378 gdb_6379 CC(C)CC(=O)OC 4.71830 1.003020 0.928370 1.4909 72.18 -0.2680 0.0177 0.2857 1339.5855 0.174454 -386.188414 -386.178409 -386.177464 -386.224250 34.645 -1867.057648 -1878.554241 -1889.816145 -1735.790295 6379 gdb_6380 COC(=O)CC(C)O 5.22910 1.048360 0.907820 2.9911 65.58 -0.2561 0.0033 0.2595 1283.6433 0.151731 -422.118347 -422.109008 -422.108064 -422.153026 32.638 -1686.756742 -1696.893523 -1706.970062 -1567.878300 6380 gdb_6381 CN(C)CC(=O)OC 5.05807 1.049380 0.936570 1.8579 69.66 -0.2144 0.0165 0.2309 1293.1905 0.163037 -402.213721 -402.203984 -402.203040 -402.248815 33.418 -1734.333847 -1745.109432 -1755.778967 -1608.978257 6381 gdb_6382 CC(C)NC(=O)OC 4.69946 1.037980 0.966260 2.2023 69.53 -0.2473 0.0636 0.3108 1293.4980 0.163554 -402.252396 -402.242431 -402.241487 -402.288103 34.248 -1758.602758 -1769.235270 -1779.904806 -1633.631830 6382 gdb_6383 CC(C)N=C(C)OC 2.99264 1.220520 1.081500 0.7213 78.55 -0.2424 0.0349 0.2773 1245.2077 0.185607 -366.280378 -366.269933 -366.268989 -366.316617 36.361 -1912.494947 -1924.603988 -1936.459516 -1774.742917 6383 gdb_6384 CC(=O)CC(O)CO 4.31476 1.024830 0.926900 3.6397 65.16 -0.2461 -0.0165 0.2295 1262.8562 0.150971 -422.090005 -422.080488 -422.079543 -422.125260 33.538 -1668.971882 -1678.996966 -1689.072878 -1550.454885 6384 gdb_6385 CC(C[NH3+])CC([O-])=O 2.67130 1.517790 1.029580 6.7570 68.16 -0.2365 0.0370 0.2736 1146.1332 0.165854 -402.241357 -402.232461 -402.231517 -402.275118 32.411 -1751.675686 -1762.979005 -1773.648541 -1625.483626 6385 gdb_6386 CC(CO)CC(C)=O 4.48834 0.949530 0.888290 3.7423 71.95 -0.2438 -0.0092 0.2345 1359.9085 0.173480 -386.163763 -386.153518 -386.152574 -386.199537 35.628 -1851.588924 -1862.934914 -1874.197446 -1720.282666 6386 gdb_6387 CC(CO)CC(N)=O 4.56844 0.953560 0.922610 4.4202 68.33 -0.2448 0.0337 0.2785 1303.8390 0.163224 -402.235132 -402.224892 -402.223948 -402.271306 35.308 -1747.769442 -1758.229390 -1768.898925 -1623.091562 6387 gdb_6388 CC(CO)NC(C)=O 3.42843 1.189250 1.027860 3.8986 69.51 -0.2354 0.0418 0.2773 1209.7717 0.163321 -402.237581 -402.227460 -402.226516 -402.274425 34.722 -1749.306212 -1759.840833 -1770.510368 -1625.048762 6388 gdb_6389 CC(CO)NC(N)=O 3.62040 1.210490 1.036600 4.0703 65.33 -0.2381 0.0620 0.3001 1164.3372 0.153257 -418.298942 -418.289445 -418.288501 -418.333323 34.124 -1639.206620 -1649.243627 -1659.320166 -1519.780990 6389 gdb_6390 CC(CO)OC(C)=O 3.50997 1.262610 1.068100 1.3670 64.94 -0.2716 0.0118 0.2834 1150.8906 0.151021 -422.118575 -422.108941 -422.107997 -422.153776 33.267 -1686.899814 -1696.851479 -1706.928019 -1568.348931 6390 gdb_6391 CC(CO)OC(N)=O 3.64195 1.265950 1.077260 2.2677 61.14 -0.2693 0.0520 0.3213 1116.1010 0.140795 -438.182779 -438.173512 -438.172567 -438.217165 32.888 -1578.584231 -1587.877012 -1597.359928 -1465.899302 6391 gdb_6392 CCC(C)CC(C)=O 4.34478 0.944260 0.882920 2.4778 78.98 -0.2418 -0.0081 0.2337 1426.0467 0.196976 -350.242240 -350.231781 -350.230837 -350.278260 36.875 -2037.167180 -2050.156617 -2062.605140 -1892.900351 6392 gdb_6393 CCC(C)CC(N)=O 4.44271 0.950260 0.911980 3.3467 75.39 -0.2434 0.0348 0.2782 1370.9314 0.186768 -366.313687 -366.303301 -366.302357 -366.349869 36.548 -1933.396645 -1945.542709 -1957.398236 -1795.608846 6393 gdb_6394 CCC(C)NC(C)=O 2.68927 1.299490 1.078380 3.3989 76.36 -0.2392 0.0388 0.2781 1236.0881 0.186354 -366.314766 -366.304260 -366.303316 -366.352332 36.296 -1934.073727 -1946.144490 -1958.000017 -1797.154401 6394 gdb_6395 CCC(C)NC(N)=O 2.94571 1.251320 1.050500 3.3611 72.36 -0.2415 0.0589 0.3004 1221.4535 0.176367 -382.376231 -382.366370 -382.365426 -382.411403 35.583 -1824.039396 -1835.625722 -1846.888254 -1691.995187 6395 gdb_6396 CCC(C)OC(C)=O 2.87305 1.351690 1.086000 1.8819 72.10 -0.2647 0.0198 0.2844 1195.7404 0.173982 -386.197093 -386.186999 -386.186055 -386.232932 34.930 -1872.503799 -1883.944543 -1895.207074 -1741.238329 6396 gdb_6397 CCC(C)OC(N)=O 2.96175 1.357210 1.099180 2.3269 68.34 -0.2646 0.0595 0.3241 1159.3083 0.163838 -402.261393 -402.251732 -402.250788 -402.296106 34.492 -1764.248456 -1775.071731 -1785.741267 -1638.653785 6397 gdb_6398 CCC([NH3+])CC([O-])=O 4.60171 1.023530 0.887510 6.5322 68.37 -0.2451 0.0320 0.2771 1304.6632 0.165579 -402.245231 -402.236307 -402.235363 -402.278977 32.601 -1754.106656 -1765.392405 -1776.061941 -1627.905183 6398 gdb_6399 CCC(O)CC(C)=O 4.21394 1.017930 0.928860 3.5297 72.33 -0.2377 -0.0080 0.2297 1325.0861 0.173773 -386.167896 -386.157820 -386.156876 -386.203558 35.483 -1854.182418 -1865.634458 -1876.896989 -1722.805879 6399 gdb_6400 CCC(O)CC(N)=O 4.58102 1.018770 0.884370 3.6513 68.50 -0.2351 0.0364 0.2715 1313.6770 0.164220 -402.243161 -402.233627 -402.232683 -402.277857 34.466 -1752.807712 -1763.710681 -1774.380216 -1627.202373 6400 gdb_6401 CC[NH+](C)CC([O-])=O 4.33627 1.040470 1.035700 5.1864 68.72 -0.2437 0.0204 0.2642 1227.5663 0.164413 -402.226880 -402.217699 -402.216755 -402.261246 32.629 -1742.591238 -1753.715718 -1764.385253 -1616.778821 6401 gdb_6402 C[NH2+]C(C)CC([O-])=O 3.27930 1.310020 0.990720 6.3591 68.55 -0.2451 0.0320 0.2771 1187.6453 0.165037 -402.237918 -402.228883 -402.227939 -402.271819 32.528 -1749.517682 -1760.733778 -1771.403314 -1623.413474 6402 gdb_6403 COC(C)CC(C)=O 3.13137 1.261870 1.054710 1.9133 72.18 -0.2418 -0.0069 0.2349 1219.6651 0.172936 -386.159167 -386.148868 -386.147924 -386.195643 35.313 -1848.704892 -1860.016997 -1871.279529 -1717.839145 6403 gdb_6404 COC(C)CC(N)=O 3.27968 1.308960 1.003820 4.1481 68.75 -0.2340 0.0396 0.2736 1184.5049 0.163717 -402.232535 -402.222842 -402.221898 -402.267699 34.313 -1746.139801 -1756.942996 -1767.612532 -1620.828137 6404 gdb_6405 NC(=O)CC(O)CO 3.30052 1.223710 0.938800 3.9023 61.06 -0.2363 0.0330 0.2693 1190.8864 0.141041 -438.162444 -438.153239 -438.152295 -438.196831 33.095 -1565.823835 -1575.155522 -1584.639065 -1453.139534 6405 gdb_6406 [NH3+]C(CO)CC([O-])=O 4.80207 1.023130 0.890280 5.3843 61.18 -0.2494 0.0281 0.2775 1241.6908 0.142251 -438.167538 -438.158893 -438.157949 -438.201006 31.234 -1569.020366 -1578.703457 -1588.187001 -1455.759384 6406 gdb_6407 NCC([NH3+])CC([O-])=O 4.75029 1.027980 0.895810 6.8874 64.82 -0.2446 0.0331 0.2777 1264.2763 0.155072 -418.289301 -418.280563 -418.279619 -418.322791 31.890 -1633.156806 -1643.670092 -1653.746631 -1513.172065 6407 gdb_6408 [NH3+]CC(O)CC([O-])=O 5.09226 1.038770 0.904530 7.0042 61.31 -0.2510 0.0280 0.2790 1236.1378 0.142414 -438.170241 -438.161641 -438.160696 -438.203795 31.187 -1570.716523 -1580.427852 -1589.910768 -1457.509507 6408 gdb_6409 CC(C)CC(C)CO 3.84940 0.891040 0.869090 1.2607 81.88 -0.2625 0.0775 0.3400 1483.2479 0.221014 -351.415106 -351.404271 -351.403327 -351.450975 39.160 -2145.299531 -2159.830130 -2173.464645 -1987.566987 6409 gdb_6410 CC(C)CC(O)CO 4.17422 0.897030 0.878320 2.3526 74.72 -0.2554 0.0605 0.3159 1434.0297 0.198244 -387.345208 -387.335001 -387.334057 -387.380554 37.205 -1965.104674 -1978.251615 -1990.700139 -1820.158880 6410 gdb_6411 CC(C)OC(C)CO 2.93233 1.293720 1.044750 2.2924 75.16 -0.2467 0.0695 0.3162 1238.6475 0.197446 -387.343309 -387.333031 -387.332087 -387.378637 37.211 -1963.913035 -1977.015423 -1989.463946 -1818.955946 6411 gdb_6412 CC(O)CC(C)CO 3.28011 0.993070 0.918170 2.0022 74.69 -0.2592 0.0684 0.3276 1384.1454 0.197686 -387.342606 -387.332121 -387.331177 -387.378350 37.856 -1963.471896 -1976.444390 -1988.892913 -1818.775851 6412 gdb_6413 CC(O)CC(O)CO 4.72223 0.976020 0.849120 4.4538 68.10 -0.2470 0.0526 0.2997 1360.1054 0.175157 -423.276529 -423.266819 -423.265875 -423.310991 35.622 -1785.674751 -1797.355831 -1808.618362 -1653.289177 6413 gdb_6414 CCC(C)CC(C)C 3.71946 0.885560 0.865830 0.0392 89.05 -0.2943 0.0792 0.3736 1551.2540 0.244501 -315.492776 -315.481721 -315.480777 -315.528973 40.391 -2330.371388 -2346.541668 -2361.362175 -2159.729728 6414 gdb_6415 CCC(C)CC(C)O 3.83950 0.893680 0.881200 1.3703 82.05 -0.2612 0.0719 0.3331 1494.3755 0.221025 -351.419950 -351.409159 -351.408214 -351.456019 39.171 -2148.339185 -2162.897394 -2176.531282 -1990.732142 6415 gdb_6416 CCC(C)OC(C)C 2.60461 1.295020 1.034400 0.9905 82.38 -0.2428 0.0807 0.3235 1306.1697 0.220166 -351.420189 -351.409388 -351.408443 -351.456014 39.115 -2148.489160 -2163.041093 -2176.674981 -1990.729004 6416 gdb_6417 CCC(O)CC(C)C 4.03347 0.896540 0.876580 1.3154 82.13 -0.2613 0.0703 0.3316 1498.9312 0.220968 -351.421805 -351.411033 -351.410089 -351.457697 39.155 -2149.503214 -2164.073346 -2177.707861 -1991.785102 6417 gdb_6418 CCC(O)CC(C)O 4.17722 0.897990 0.895010 2.7638 75.15 -0.2575 0.0657 0.3232 1443.9935 0.197461 -387.348250 -387.337799 -387.336855 -387.383541 37.941 -1967.013557 -1980.007386 -1992.455909 -1822.033250 6418 gdb_6419 COC(C)CC(C)C 3.01121 1.089590 0.981880 1.0119 82.46 -0.2480 0.0798 0.3279 1378.8761 0.220478 -351.411540 -351.400683 -351.399739 -351.447931 38.804 -2143.061834 -2157.578627 -2171.213143 -1985.656849 6419 gdb_6420 COC(C)CC(C)O 3.25821 1.222740 0.950470 2.9969 75.59 -0.2442 0.0736 0.3179 1299.6129 0.197725 -387.342146 -387.331912 -387.330968 -387.377341 36.946 -1963.183242 -1976.313240 -1988.761764 -1818.142694 6420 gdb_6421 CC1(CC(=N)O1)C#C 3.83134 1.559520 1.349120 2.6979 69.28 -0.2657 0.0137 0.2795 941.3807 0.116770 -362.632436 -362.624564 -362.623620 -362.664491 29.576 -1506.933371 -1515.325676 -1523.623227 -1406.668728 6421 gdb_6422 CC1(CC(=N)O1)C#N 3.85240 1.570560 1.360150 3.2460 64.05 -0.2875 -0.0067 0.2809 916.4584 0.106360 -378.736254 -378.728722 -378.727778 -378.768124 27.584 -1423.475929 -1431.192407 -1438.896962 -1329.472570 6422 gdb_6423 CC1(CC(=O)C1)C#C 4.06665 1.399930 1.267090 2.3280 71.30 -0.2449 -0.0252 0.2198 989.8183 0.127444 -346.582379 -346.574203 -346.573259 -346.614943 30.842 -1624.126324 -1633.217047 -1642.107594 -1517.803709 6423 gdb_6424 CC1(CC(=O)C1)C#N 4.06750 1.410910 1.276980 2.4594 66.07 -0.2642 -0.0415 0.2227 963.7430 0.117196 -362.689651 -362.681824 -362.680880 -362.722054 28.730 -1542.836298 -1551.256841 -1559.554393 -1442.790028 6424 gdb_6425 CC1(CC(=O)N1)C#C 3.73515 1.530490 1.311920 3.5383 68.12 -0.2515 0.0220 0.2735 951.9095 0.116810 -362.653786 -362.645743 -362.644798 -362.686082 30.115 -1520.330688 -1528.615689 -1536.912613 -1420.217274 6425 gdb_6426 CC1(CC(=O)O1)C#C 3.85318 1.566800 1.351310 4.0871 64.00 -0.2741 0.0056 0.2797 920.3766 0.104760 -382.536798 -382.529105 -382.528161 -382.568709 28.544 -1459.190603 -1466.806680 -1474.511236 -1365.573163 6426 gdb_6427 CC1(CC(=O)O1)C#N 3.88565 1.575160 1.361740 4.0862 58.92 -0.2983 -0.0151 0.2832 895.9679 0.094339 -398.639678 -398.632322 -398.631378 -398.671404 26.560 -1375.144558 -1382.082925 -1389.194484 -1287.788403 6427 gdb_6428 C#CC1(CC(=O)C1)O 3.65538 1.521910 1.308000 2.9844 63.98 -0.2460 -0.0274 0.2185 935.5750 0.103479 -382.505928 -382.497952 -382.497008 -382.538673 29.729 -1439.819401 -1447.257892 -1454.962448 -1346.725303 6428 gdb_6429 C1C(=O)CC1(C#N)O 4.27780 1.410070 1.289000 1.7849 59.29 -0.2667 -0.0445 0.2222 925.9120 0.093144 -398.610720 -398.603111 -398.602167 -398.643227 27.655 -1356.973152 -1363.752760 -1370.864319 -1270.107081 6429 gdb_6430 CC1(CC(=N)O1)C=O 4.53457 1.404190 1.295570 0.9009 63.68 -0.2637 -0.0472 0.2165 956.3744 0.116637 -399.812098 -399.804164 -399.803219 -399.844728 28.536 -1482.997040 -1491.349812 -1499.646736 -1382.837191 6430 gdb_6431 CC1(CC(=O)C1)C=O 4.77025 1.284910 1.222170 0.2123 66.67 -0.2581 -0.0323 0.2258 1001.0455 0.127474 -383.762417 -383.754283 -383.753339 -383.795227 29.567 -1600.425936 -1609.542387 -1618.432935 -1494.001665 6431 gdb_6432 CC1(CC(=O)N1)C=O 4.60631 1.349250 1.250250 1.5338 63.14 -0.2584 -0.0414 0.2170 971.5240 0.116833 -399.834367 -399.826323 -399.825378 -399.867141 28.953 -1496.971038 -1505.254784 -1513.551708 -1396.901550 6432 gdb_6433 CC1(CC(=O)O1)C=O 3.56410 1.622100 1.376270 3.4829 58.15 -0.2740 -0.0522 0.2217 903.3728 0.104589 -419.715147 -419.707385 -419.706441 -419.747773 27.495 -1434.430353 -1442.002504 -1449.707060 -1341.005558 6433 gdb_6434 C1C(=O)CC1(C=O)O 4.55725 1.358470 1.264250 0.6571 59.34 -0.2552 -0.0496 0.2056 947.2085 0.103978 -419.690936 -419.683287 -419.682342 -419.723413 28.051 -1419.237733 -1426.880792 -1434.584720 -1325.719439 6434 gdb_6435 CC1(CC(O)C1)C#C 4.28360 1.383760 1.268960 1.4598 74.13 -0.2506 0.0529 0.3036 1011.1844 0.151747 -347.759915 -347.751373 -347.750429 -347.792307 32.835 -1735.189142 -1745.827302 -1755.903841 -1615.387634 6435 gdb_6436 CC1(CC(O)C1)C#N 4.27167 1.396870 1.279130 4.1955 68.72 -0.2764 0.0335 0.3099 983.5979 0.141618 -363.868959 -363.860787 -363.859843 -363.901183 30.661 -1655.011062 -1664.992220 -1674.475764 -1541.481506 6436 gdb_6437 CC1CC(C)(C1)C#C 3.43569 1.437470 1.225090 0.6528 81.34 -0.2522 0.0583 0.3105 1089.6158 0.175097 -311.836593 -311.827666 -311.826722 -311.869522 34.206 -1919.638510 -1931.812812 -1943.075343 -1787.059036 6437 gdb_6438 CC1CC(C)(C1)C#N 3.48149 1.441120 1.234130 4.0472 75.91 -0.3004 0.0397 0.3401 1064.0120 0.164901 -327.945925 -327.937335 -327.936391 -327.978761 32.084 -1839.641152 -1851.137745 -1861.807280 -1713.380694 6438 gdb_6439 CC1CC(C)(N1)C#N 4.18786 1.392530 1.265600 5.0378 72.34 -0.2426 0.0286 0.2712 1024.0903 0.153386 -343.985094 -343.976612 -343.975668 -344.017803 31.546 -1715.615881 -1726.291064 -1736.367604 -1595.653103 6439 gdb_6440 CC1CC(C)(O1)C#C 3.88192 1.457630 1.283320 1.6460 74.30 -0.2501 0.0338 0.2839 1026.6932 0.150968 -347.763768 -347.755039 -347.754095 -347.796806 32.654 -1737.606934 -1748.127750 -1758.204289 -1618.210797 6440 gdb_6441 CC1CC(C)(O1)C#N 3.87329 1.472130 1.293290 4.3279 68.97 -0.2742 0.0141 0.2883 1000.7953 0.140647 -363.870763 -363.862365 -363.861421 -363.903617 30.638 -1656.143088 -1665.982429 -1675.465973 -1543.008863 6441 gdb_6442 CC1CC(N)(C1)C#N 3.59533 1.433120 1.239680 2.9447 72.60 -0.2649 0.0287 0.2936 1041.8177 0.154025 -343.990204 -343.981725 -343.980781 -344.022968 31.621 -1718.822452 -1729.499518 -1739.576057 -1598.894187 6442 gdb_6443 CC1CC(O)(C1)C#C 3.63570 1.427570 1.233460 1.1517 74.18 -0.2543 0.0331 0.2874 1048.5919 0.151421 -347.762193 -347.753514 -347.752570 -347.794927 33.009 -1736.618607 -1747.170799 -1757.247338 -1617.031707 6443 gdb_6444 CC1CC(O)(C1)C#N 3.66127 1.436100 1.244320 3.2563 68.89 -0.2878 0.0129 0.3007 1022.3921 0.141125 -363.869053 -363.860741 -363.859797 -363.901634 30.924 -1655.070048 -1664.963355 -1674.446898 -1541.764513 6444 gdb_6445 CC1(CN(C1)C)C#N 3.78632 1.423130 1.243610 3.5525 73.41 -0.2320 0.0296 0.2615 1036.9256 0.153348 -343.978804 -343.970391 -343.969447 -344.011361 30.946 -1711.668849 -1722.387331 -1732.463870 -1591.610690 6445 gdb_6446 CN1CC(C1)(C#N)N 3.79876 1.439140 1.256530 2.3010 70.08 -0.2260 0.0261 0.2520 1012.8633 0.142225 -360.020447 -360.012096 -360.011152 -360.053020 30.586 -1589.196035 -1599.064242 -1608.547785 -1475.525290 6446 gdb_6447 CN1CC(C1)(C#C)O 3.89624 1.424350 1.249730 1.6853 71.62 -0.2141 0.0318 0.2459 1021.6987 0.139529 -363.792430 -363.783849 -363.782904 -363.825103 31.970 -1606.988426 -1616.712933 -1626.195849 -1493.740621 6447 gdb_6448 CN1CC(C1)(C#N)O 3.90249 1.434910 1.259360 2.8292 66.42 -0.2313 0.0116 0.2429 995.5160 0.129227 -379.898416 -379.890199 -379.889255 -379.930904 29.910 -1524.891423 -1533.955163 -1542.845711 -1417.904904 6448 gdb_6449 NC1(CC(O)C1)C#N 4.56216 1.409040 1.305400 1.6189 65.56 -0.2638 0.0220 0.2858 949.0816 0.131366 -379.916063 -379.908357 -379.907413 -379.947757 29.504 -1535.965074 -1545.349472 -1554.240019 -1428.480313 6449 gdb_6450 OC1CC(O)(C1)C#C 4.70429 1.403360 1.305950 2.2763 67.11 -0.2529 0.0263 0.2792 957.3127 0.128433 -383.686303 -383.678279 -383.677335 -383.718191 31.148 -1552.663716 -1561.849193 -1570.739741 -1445.660882 6450 gdb_6451 OC1CC(O)(C1)C#N 4.68593 1.408260 1.309880 1.9213 61.85 -0.2719 0.0058 0.2777 933.8744 0.118033 -399.792012 -399.784305 -399.783361 -399.823801 29.152 -1470.392894 -1478.888111 -1487.185662 -1369.705310 6451 gdb_6452 CC1(CC(O)C1)C=O 4.23261 1.275840 1.170400 2.2392 68.39 -0.2512 -0.0216 0.2296 1060.9922 0.151642 -384.940192 -384.931603 -384.930659 -384.973216 31.754 -1711.638729 -1722.246769 -1732.323308 -1591.977783 6452 gdb_6453 CC1CC(C)(C1)C=O 4.18499 1.268070 1.168220 2.8647 75.85 -0.2444 -0.0162 0.2282 1115.5915 0.174985 -349.016177 -349.007211 -349.006267 -349.049661 33.052 -1895.653233 -1907.802435 -1919.064967 -1763.166003 6453 gdb_6454 CC1CC(C)(O1)C=O 3.55377 1.516560 1.310560 2.1106 68.64 -0.2400 -0.0273 0.2127 1006.6836 0.150840 -384.944415 -384.935633 -384.934689 -384.978101 31.563 -1714.288700 -1724.775630 -1734.852169 -1595.043164 6454 gdb_6455 CC1CC(O)(C1)C=O 4.57645 1.266400 1.185480 2.5153 69.23 -0.2640 -0.0341 0.2299 1070.6101 0.151987 -384.947771 -384.939453 -384.938509 -384.980372 31.239 -1716.394620 -1727.172714 -1737.249254 -1596.468237 6455 gdb_6456 CN1CC(C1)(C=O)O 4.76775 1.287620 1.206420 2.5352 66.71 -0.2221 -0.0441 0.1781 1038.8192 0.140084 -400.976933 -400.968672 -400.967728 -401.009696 30.193 -1586.089866 -1596.014548 -1605.498092 -1472.642514 6456 gdb_6457 OC1CC(O)(C1)C=O 4.67071 1.268210 1.185820 0.9996 61.82 -0.2636 -0.0394 0.2242 1017.2265 0.128533 -420.871345 -420.863367 -420.862423 -420.903637 29.979 -1532.103384 -1541.317099 -1550.207646 -1425.098039 6457 gdb_6458 CC1(CO)CC(=N)O1 3.70524 1.490120 1.332220 1.5240 65.86 -0.2633 0.0234 0.2867 975.6033 0.141270 -401.004539 -400.996395 -400.995451 -401.037012 30.505 -1603.412879 -1613.410980 -1622.894524 -1489.783550 6458 gdb_6459 CC1(CC(=O)C1)CO 3.56469 1.408050 1.253300 3.0958 68.32 -0.2386 -0.0164 0.2222 1023.0107 0.151322 -384.947906 -384.939262 -384.938317 -384.981124 32.083 -1716.479333 -1727.052860 -1737.128772 -1596.940124 6459 gdb_6460 CC1(CO)CC(=O)N1 3.86854 1.380150 1.264780 2.3286 64.91 -0.2520 0.0242 0.2762 1004.3610 0.141103 -401.022194 -401.013812 -401.012868 -401.054926 31.186 -1614.491551 -1624.340304 -1633.823848 -1501.024746 6460 gdb_6461 CC1(CO)CC(=O)O1 3.74368 1.488230 1.332360 3.0538 60.78 -0.2770 0.0057 0.2826 955.8903 0.129275 -420.909234 -420.901275 -420.900331 -420.941550 29.483 -1555.879073 -1565.104710 -1573.995257 -1448.888788 6461 gdb_6462 CCC1(C)CC(=N)O1 3.67662 1.441470 1.300990 3.0177 73.04 -0.2566 0.0326 0.2892 1038.6923 0.164381 -365.081396 -365.072838 -365.071893 -365.114311 32.114 -1787.974571 -1799.490617 -1810.159525 -1661.507663 6462 gdb_6463 CCC1(CC(=O)C1)C 3.98390 1.267680 1.199440 2.9984 75.17 -0.2383 -0.0164 0.2218 1104.7036 0.174678 -349.025232 -349.016344 -349.015400 -349.058828 33.393 -1901.335327 -1913.533475 -1924.796006 -1768.918378 6463 gdb_6464 CCC1(C)CC(=O)N1 3.76395 1.362360 1.242700 4.0187 72.11 -0.2439 0.0391 0.2831 1063.2290 0.164274 -365.099941 -365.091185 -365.090240 -365.133180 32.703 -1799.611726 -1811.003524 -1821.672432 -1673.348130 6464 gdb_6465 CCC1(C)CC(=O)O1 3.70058 1.444530 1.302900 4.2568 67.89 -0.2693 0.0152 0.2845 1017.5859 0.152300 -384.986329 -384.977926 -384.976982 -385.019128 31.137 -1740.590112 -1751.314868 -1761.391408 -1620.787976 6465 gdb_6466 CCC1(CC(=O)C1)O 3.75182 1.359440 1.231520 3.2276 68.05 -0.2400 -0.0194 0.2206 1045.7090 0.150847 -384.953045 -384.944376 -384.943432 -384.986365 32.374 -1719.704102 -1730.261941 -1740.338481 -1600.228899 6466 gdb_6467 CC1(CC(=O)C1)OC 4.17341 1.337190 1.263010 3.0510 68.52 -0.2407 -0.0195 0.2213 1030.7861 0.150655 -384.942274 -384.933653 -384.932709 -384.975392 31.893 -1712.945203 -1723.533162 -1733.609702 -1593.343242 6467 gdb_6468 C1C(=O)CC1(CO)O 3.96546 1.376870 1.256790 3.7632 61.18 -0.2389 -0.0190 0.2199 984.7700 0.127926 -420.877294 -420.869091 -420.868147 -420.909989 30.635 -1535.836435 -1544.908960 -1553.799508 -1429.083977 6468 gdb_6469 CC1(CO)CC(O)C1 3.68301 1.288720 1.174560 1.6259 70.83 -0.2539 0.0703 0.3242 1099.5284 0.175377 -386.125256 -386.116140 -386.115195 -386.158486 34.305 -1827.425435 -1839.479883 -1850.741787 -1694.522794 6469 gdb_6470 CC1CC(C)(CO)C1 3.63631 1.253400 1.147460 1.5253 78.13 -0.2542 0.0679 0.3221 1169.9286 0.198982 -350.200217 -350.190833 -350.189889 -350.233907 35.421 -2010.797370 -2024.461378 -2036.909902 -1865.068445 6470 gdb_6471 CC1CC(C)(CO)O1 3.13338 1.587050 1.321290 2.5095 70.93 -0.2453 0.0751 0.3205 1030.0835 0.175587 -386.135248 -386.126348 -386.125404 -386.168556 33.384 -1833.695505 -1845.885494 -1857.148026 -1700.841809 6471 gdb_6472 CC1CC(O)(CO)C1 3.23226 1.483680 1.267790 2.4545 70.54 -0.2551 0.0639 0.3190 1050.3489 0.175639 -386.130460 -386.121510 -386.120566 -386.163569 33.966 -1830.690992 -1842.849606 -1854.112137 -1697.712422 6472 gdb_6473 CCC1(C)CC(C)C1 3.56281 1.244370 1.140510 0.0582 85.35 -0.2738 0.0805 0.3543 1223.7619 0.222323 -314.277944 -314.268337 -314.267393 -314.311713 36.734 -2195.904995 -2211.206802 -2224.841317 -2037.110705 6473 gdb_6474 CCC1(C)CC(C)O1 3.20699 1.475810 1.263840 1.4470 78.21 -0.2382 0.0812 0.3193 1109.5353 0.198527 -350.210711 -350.201326 -350.200381 -350.244573 35.160 -2017.382449 -2031.045830 -2043.493726 -1871.761456 6474 gdb_6475 CCC1(C)CC(O)C1 3.68173 1.236180 1.139060 1.5755 77.68 -0.2538 0.0738 0.3276 1171.6744 0.199008 -350.202428 -350.193164 -350.192219 -350.235830 35.457 -2012.184792 -2025.924102 -2038.371998 -1866.275144 6475 gdb_6476 CCC1(O)CC(C)C1 3.91410 1.226810 1.150290 1.2887 78.35 -0.2509 0.0695 0.3204 1184.8659 0.198614 -350.206871 -350.197498 -350.196553 -350.240464 35.650 -2014.972815 -2028.643726 -2041.091622 -1869.183021 6476 gdb_6477 CCC1(O)CC(O)C1 3.01617 1.591680 1.303050 0.4385 70.82 -0.2475 0.0720 0.3196 1029.0822 0.175272 -386.131090 -386.122102 -386.121157 -386.164080 34.300 -1831.086322 -1843.221091 -1854.482995 -1698.033079 6477 gdb_6478 CN1CC(C1)(CO)O 4.36650 1.254870 1.193510 2.0888 68.36 -0.2238 0.0701 0.2939 1087.4892 0.164365 -402.164617 -402.155924 -402.154980 -402.197573 32.591 -1703.520645 -1714.951349 -1725.620885 -1576.823440 6478 gdb_6479 COC1(C)CC(C)C1 3.71692 1.311950 1.198930 1.0913 78.68 -0.2410 0.0835 0.3245 1147.6959 0.198497 -350.196777 -350.187468 -350.186524 -350.230177 35.151 -2008.638739 -2022.349810 -2034.798334 -1862.727836 6479 gdb_6480 COC1(C)CC(O)C1 2.95953 1.788600 1.406200 2.5419 71.12 -0.2464 0.0751 0.3215 977.3314 0.175392 -386.120977 -386.112216 -386.111272 -386.153618 33.530 -1824.740324 -1837.017537 -1848.280069 -1691.468080 6480 gdb_6481 CC1(CN(C1)C)OC 3.86521 1.358910 1.241000 1.6015 76.19 -0.2056 0.0816 0.2872 1105.0425 0.186517 -366.227444 -366.218159 -366.217215 -366.260966 34.172 -1879.278386 -1892.115338 -1903.970865 -1739.821413 6481 gdb_6482 OCC1(O)CC(O)C1 3.21575 1.598540 1.331620 1.9822 63.88 -0.2470 0.0651 0.3121 970.4828 0.152400 -422.055605 -422.047064 -422.046120 -422.088135 32.553 -1647.385573 -1658.023105 -1668.099645 -1527.158613 6482 gdb_6483 CC(=N)OC1(C)CC1 3.68972 1.424570 1.333360 1.1884 72.75 -0.2546 0.0331 0.2877 1042.1208 0.163427 -365.065114 -365.056156 -365.055212 -365.098584 33.029 -1777.757470 -1789.022511 -1799.692047 -1651.638829 6483 gdb_6484 CC(=O)CC1(CC1)C 3.35952 1.432280 1.202530 2.5409 75.19 -0.2356 -0.0104 0.2252 1086.7817 0.174657 -349.019458 -349.010177 -349.009233 -349.054201 33.842 -1897.712090 -1909.663627 -1920.926158 -1766.014894 6484 gdb_6485 CC(=O)CC1(C)CN1 3.51009 1.397220 1.245100 2.3846 71.55 -0.2410 -0.0167 0.2243 1053.7545 0.163401 -365.061042 -365.051924 -365.050980 -365.095256 32.944 -1775.202253 -1786.366893 -1797.036429 -1649.550479 6485 gdb_6486 CC(=O)CC1(C)CO1 3.37759 1.533550 1.262840 2.6419 68.19 -0.2413 -0.0139 0.2274 1016.7993 0.150747 -384.947180 -384.938218 -384.937274 -384.981149 32.157 -1716.023762 -1726.397741 -1736.474280 -1596.955812 6486 gdb_6487 CC(=O)CC1(CC1)O 4.00593 1.333220 1.184810 3.2992 68.36 -0.2415 -0.0236 0.2179 1076.8845 0.151211 -384.950976 -384.942267 -384.941322 -384.984562 32.145 -1718.405786 -1728.938525 -1739.014437 -1599.097500 6487 gdb_6488 CC(=O)NC1(CC1)C 3.77971 1.334530 1.276300 3.3059 72.37 -0.2371 0.0345 0.2716 1075.0748 0.163683 -365.091173 -365.081898 -365.080954 -365.125879 33.414 -1794.109727 -1805.175848 -1815.845384 -1668.766687 6488 gdb_6489 CC(=O)OC1(CC1)C 3.76826 1.432890 1.341900 1.6576 68.38 -0.2602 0.0168 0.2770 1021.0059 0.150956 -384.970718 -384.961752 -384.960808 -385.004659 32.177 -1730.794069 -1741.165538 -1751.242077 -1611.708548 6489 gdb_6490 CC1(CC1)CC(=O)N 3.75495 1.292880 1.256220 3.6816 71.42 -0.2367 0.0334 0.2701 1065.7865 0.164397 -365.092459 -365.083388 -365.082443 -365.126344 33.543 -1794.916703 -1806.110837 -1816.779745 -1669.058478 6490 gdb_6491 CC1(CC(N)=O)CN1 3.63321 1.447450 1.271010 3.8562 68.11 -0.2334 0.0349 0.2683 1012.8283 0.153972 -381.138950 -381.130376 -381.129432 -381.172317 31.872 -1675.486053 -1686.102878 -1696.179417 -1555.680152 6491 gdb_6492 CC1(CC(N)=O)CO1 3.71832 1.448050 1.287240 3.0977 64.35 -0.2408 0.0288 0.2696 992.1864 0.140893 -401.021833 -401.013239 -401.012295 -401.055464 31.408 -1614.265020 -1623.980742 -1633.464285 -1501.362346 6492 gdb_6493 CC1(CC([O-])=O)C[NH2+]1 3.69237 1.461840 1.285120 5.7108 64.32 -0.2519 0.0217 0.2735 989.4694 0.142236 -401.019797 -401.011809 -401.010865 -401.052387 29.654 -1612.987412 -1623.083404 -1632.566947 -1499.431500 6493 gdb_6494 CC1(CC1)NC(=O)N 3.85115 1.349570 1.300810 3.6666 68.52 -0.2384 0.0546 0.2930 1035.6588 0.153186 -381.152506 -381.143551 -381.142607 -381.186020 33.176 -1683.992565 -1694.370309 -1704.446848 -1564.278908 6494 gdb_6495 CC1(CC1)OC(=O)N 3.83540 1.459900 1.366540 2.2178 64.66 -0.2599 0.0568 0.3168 980.9576 0.140874 -401.035233 -401.026713 -401.025769 -401.068093 31.702 -1622.673641 -1632.435798 -1641.919342 -1509.287157 6495 gdb_6496 C1CC1(CC(=O)N)O 3.68453 1.444090 1.222990 4.1195 64.47 -0.2318 0.0392 0.2710 1012.4928 0.140852 -401.017758 -401.009085 -401.008140 -401.051402 32.108 -1611.707921 -1621.374069 -1630.856985 -1498.813404 6496 gdb_6497 [NH3+]C1(CC([O-])=O)CC1 3.79831 1.425830 1.218840 6.2975 64.42 -0.2434 0.0321 0.2756 1012.2327 0.142397 -401.022328 -401.014375 -401.013430 -401.054859 30.028 -1614.575637 -1624.693592 -1634.176508 -1500.982703 6497 gdb_6498 CC(C)CC1(CC1)C 3.30269 1.237950 1.093580 0.0583 85.22 -0.2591 0.0794 0.3385 1248.1553 0.221944 -314.270249 -314.260353 -314.259409 -314.304856 37.472 -2191.076313 -2206.196770 -2219.831285 -2032.807875 6498 gdb_6499 CC(C)CC1(C)CO1 3.47299 1.226380 1.177320 1.7324 78.15 -0.2588 0.0812 0.3401 1182.9021 0.197856 -350.200285 -350.190619 -350.189675 -350.234500 35.873 -2010.840040 -2024.327091 -2036.775615 -1865.440557 6499 gdb_6500 CC(C)CC1(CC1)O 3.50382 1.263720 1.070780 1.2295 78.42 -0.2459 0.0719 0.3178 1210.8894 0.198184 -350.198680 -350.189108 -350.188164 -350.232794 36.300 -2009.832888 -2023.378925 -2035.827449 -1864.370027 6500 gdb_6501 CC(C)OC1(CC1)C 3.29717 1.429320 1.147110 1.0507 78.84 -0.2397 0.0823 0.3220 1153.4867 0.197291 -350.195954 -350.186235 -350.185291 -350.230443 36.333 -2008.122299 -2021.576092 -2034.024615 -1862.894753 6501 gdb_6502 CC(O)CC1(C)CC1 3.49097 1.274950 1.076230 1.4856 78.64 -0.2555 0.0698 0.3253 1202.8406 0.198402 -350.199523 -350.189905 -350.188961 -350.233648 36.270 -2010.361878 -2023.879050 -2036.327573 -1864.905920 6502 gdb_6503 CC(O)CC1(C)CO1 3.55919 1.313090 1.107310 2.8061 71.29 -0.2588 0.0659 0.3247 1146.2479 0.174503 -386.126427 -386.117097 -386.116153 -386.160315 34.575 -1828.160248 -1840.080409 -1851.342940 -1695.670508 6503 gdb_6504 CC(O)CC1(O)CC1 3.82192 1.277300 1.189730 2.3275 70.99 -0.2457 0.0589 0.3046 1115.9598 0.175344 -386.127029 -386.117965 -386.117021 -386.160463 34.488 -1828.538008 -1840.625087 -1851.887618 -1695.763379 6504 gdb_6505 CC1(C)CC1(C)C#C 2.84912 1.785010 1.361410 0.8193 82.19 -0.2352 0.0560 0.2913 1009.4639 0.173766 -311.836502 -311.826969 -311.826025 -311.869636 36.151 -1919.581406 -1931.375438 -1942.637970 -1787.130572 6505 gdb_6506 CC1(C)CC1(C)C#N 2.84215 1.817040 1.377630 4.2379 76.54 -0.2740 0.0378 0.3118 981.7486 0.163617 -327.945894 -327.936716 -327.935772 -327.978896 33.970 -1839.621700 -1850.749317 -1861.418852 -1713.465408 6506 gdb_6507 CC1(C)CC1(N)C#N 2.86366 1.843110 1.391810 5.1168 72.84 -0.2456 0.0316 0.2772 956.0710 0.152229 -343.986168 -343.976972 -343.976028 -344.019238 33.893 -1716.289826 -1726.516967 -1736.593507 -1596.553578 6507 gdb_6508 CC1(C)CC1(O)C#C 2.97799 1.791190 1.386580 1.0578 75.27 -0.2375 0.0364 0.2739 964.6419 0.149973 -347.760482 -347.751256 -347.750312 -347.793299 34.949 -1735.544939 -1745.753883 -1755.830423 -1616.010123 6508 gdb_6509 CC1(C)CC1(O)C#N 2.96840 1.821530 1.402780 3.6547 69.74 -0.2748 0.0173 0.2921 937.5135 0.139782 -363.867564 -363.858728 -363.857783 -363.900188 32.775 -1654.135687 -1663.700179 -1673.183095 -1540.857135 6509 gdb_6510 CC1(C)NC1(C)C#C 2.93719 1.805370 1.354890 1.1796 78.91 -0.2321 0.0387 0.2707 991.0022 0.162182 -327.882320 -327.872833 -327.871889 -327.915571 35.425 -1799.728442 -1810.662159 -1821.331695 -1673.728400 6510 gdb_6511 CC1(C)NC1(C)C#N 2.92257 1.841250 1.371730 3.1847 73.36 -0.2608 0.0187 0.2795 963.3178 0.151945 -343.989825 -343.980700 -343.979755 -344.022912 33.295 -1718.584626 -1728.856321 -1738.932233 -1598.859047 6511 gdb_6512 CC1(C)OC1(C)C#C 3.01619 1.811630 1.348170 1.7810 74.81 -0.2554 0.0291 0.2845 978.4790 0.149181 -347.766259 -347.756816 -347.755872 -347.799577 34.813 -1739.170059 -1749.242833 -1759.319373 -1619.949624 6512 gdb_6513 CC1(C)OC1(C)C#N 3.00391 1.845060 1.363570 4.0863 69.41 -0.2891 0.0086 0.2977 951.4057 0.138884 -363.872522 -363.863426 -363.862482 -363.905669 32.752 -1657.246876 -1666.648216 -1676.131760 -1544.296511 6513 gdb_6514 CC1(N)CC1(N)C#N 2.91989 1.873090 1.416800 4.8344 69.20 -0.2378 0.0267 0.2645 925.9874 0.141008 -360.029114 -360.019889 -360.018945 -360.062338 33.671 -1594.634656 -1603.954420 -1613.437963 -1481.372419 6514 gdb_6515 CC1(N)CC1(O)C#N 3.02822 1.847140 1.424860 4.0470 66.33 -0.2427 0.0108 0.2534 909.0151 0.128589 -379.909498 -379.900699 -379.899755 -379.942109 32.536 -1531.845478 -1540.544008 -1549.434555 -1424.936142 6515 gdb_6516 CC1(O)CC1(C)C#C 2.94782 1.806460 1.391200 2.0565 75.25 -0.2351 0.0560 0.2910 964.4054 0.149827 -347.759346 -347.750038 -347.749094 -347.792267 35.107 -1734.832089 -1744.989577 -1755.066117 -1615.362533 6516 gdb_6517 CC1(O)CC1(C)C#N 2.95116 1.835880 1.408590 5.4240 69.69 -0.2743 0.0377 0.3120 936.8576 0.139679 -363.868539 -363.859596 -363.858651 -363.901298 32.925 -1654.747508 -1664.244857 -1673.727773 -1541.553670 6517 gdb_6518 CC1(O)CC1(N)C#N 2.97250 1.860250 1.422320 6.1713 65.95 -0.2475 0.0317 0.2792 911.8276 0.128213 -379.908296 -379.899279 -379.898335 -379.941223 32.890 -1531.091212 -1539.652945 -1548.543492 -1424.380169 6518 gdb_6519 CC1(O)CC1(O)C#C 3.08784 1.809550 1.415360 1.9582 68.40 -0.2376 0.0373 0.2749 920.4401 0.126070 -383.682917 -383.673914 -383.672970 -383.715538 33.893 -1550.538971 -1559.110116 -1568.000664 -1443.996100 6519 gdb_6520 CC1(O)CC1(O)C#N 3.03011 1.854150 1.434570 3.7144 62.88 -0.2667 0.0155 0.2822 892.4291 0.115998 -399.792110 -399.783569 -399.782625 -399.824480 31.585 -1470.454390 -1478.426264 -1486.723816 -1370.131389 6520 gdb_6521 CC1(C)CC1(C)C=O 2.67319 1.930270 1.384060 2.7180 76.61 -0.2452 -0.0217 0.2234 986.1441 0.174021 -349.017117 -349.007684 -349.006740 -349.050498 34.787 -1896.243092 -1908.099247 -1919.361778 -1763.691228 6521 gdb_6522 CC1(C)CC1(O)C=O 2.77183 1.945420 1.410730 2.2291 69.75 -0.2450 -0.0277 0.2173 939.3203 0.150433 -384.942948 -384.933976 -384.933032 -384.975597 33.545 -1713.368144 -1723.735848 -1733.812387 -1593.471882 6522 gdb_6523 CC1(C)NC1(C)C=O 2.74670 1.963670 1.387220 2.3083 73.38 -0.2478 -0.0340 0.2138 964.9242 0.162756 -365.063781 -365.054500 -365.053555 -365.097110 33.876 -1776.921000 -1787.983357 -1798.652265 -1650.713880 6523 gdb_6524 CC1(C)OC1(C)C=O 2.79999 1.964270 1.375920 3.4841 69.38 -0.2512 -0.0365 0.2147 955.8103 0.149176 -384.942718 -384.933257 -384.932313 -384.976575 33.607 -1713.223817 -1723.284669 -1733.361208 -1594.085586 6524 gdb_6525 CC1(O)CC1(C)C=O 3.13968 1.653100 1.353390 4.2680 69.57 -0.2401 -0.0109 0.2291 975.4653 0.150320 -384.943519 -384.934358 -384.933414 -384.976687 33.678 -1713.726451 -1723.975556 -1734.052096 -1594.155867 6525 gdb_6526 CC1(O)CC1(O)C=O 3.30198 1.674500 1.393000 3.3807 63.51 -0.2472 -0.0294 0.2178 925.8616 0.126955 -420.872193 -420.863595 -420.862651 -420.904700 32.016 -1532.635512 -1541.460171 -1550.350718 -1425.765081 6526 gdb_6527 CC1(C)CC1(C)CO 3.10978 1.501720 1.233390 1.3621 78.90 -0.2563 0.0737 0.3300 1097.9562 0.197664 -350.195220 -350.185139 -350.184195 -350.229284 37.407 -2007.661707 -2020.888342 -2033.336865 -1862.167470 6527 gdb_6528 CC1(C)CC1(O)CO 2.73100 1.667560 1.424550 1.9339 71.40 -0.2354 0.0535 0.2890 1002.7642 0.174727 -386.127471 -386.118083 -386.117139 -386.160731 35.563 -1828.815367 -1840.699133 -1851.961664 -1695.931551 6528 gdb_6529 CC1(C)NC1(C)CO 3.17609 1.533720 1.242720 2.8201 75.52 -0.2309 0.0658 0.2967 1073.7521 0.186231 -366.240842 -366.230831 -366.229887 -366.275089 36.632 -1887.685751 -1900.067132 -1911.922659 -1748.683723 6529 gdb_6530 CC1(C)OC1(C)CO 3.18304 1.582630 1.267560 2.2028 71.23 -0.2554 0.0796 0.3350 1045.4109 0.173771 -386.131731 -386.121948 -386.121004 -386.165870 35.720 -1831.488555 -1843.124455 -1854.386986 -1699.156320 6530 gdb_6531 CC1(O)CC1(C)CO 3.18143 1.527170 1.262360 2.7535 71.41 -0.2517 0.0698 0.3214 1045.5099 0.174193 -386.125075 -386.115443 -386.114499 -386.158498 36.147 -1827.311856 -1839.042509 -1850.305040 -1694.530324 6531 gdb_6532 CC1(O)CC1(O)CO 3.38643 1.546130 1.294590 1.2892 64.83 -0.2364 0.0650 0.3015 996.4667 0.150523 -422.052499 -422.043161 -422.042217 -422.085670 34.875 -1645.436530 -1655.573937 -1665.650477 -1525.611803 6532 gdb_6533 CCC1(C)CC1(C)C 3.03237 1.483580 1.218170 0.1044 85.86 -0.2500 0.0800 0.3300 1154.9774 0.221164 -314.273329 -314.263039 -314.262095 -314.307733 38.642 -2193.009041 -2207.882259 -2221.516774 -2034.613219 6533 gdb_6534 CCC1(C)CC1(C)O 3.12141 1.501030 1.237860 1.2928 78.79 -0.2446 0.0728 0.3174 1103.8271 0.197515 -350.201487 -350.191572 -350.190628 -350.235257 37.480 -2011.594306 -2024.925107 -2037.373631 -1865.915582 6534 gdb_6535 CCC1(C)OC1(C)C 3.07057 1.578590 1.257430 1.6925 78.52 -0.2520 0.0823 0.3342 1098.5945 0.196757 -350.208686 -350.198497 -350.197553 -350.243154 37.352 -2016.111743 -2029.270607 -2041.719131 -1870.871020 6535 gdb_6536 CCC1(O)CC1(C)C 3.18893 1.499160 1.245320 1.2618 78.85 -0.2476 0.0713 0.3189 1106.6284 0.197410 -350.202923 -350.192962 -350.192018 -350.236765 37.530 -2012.495409 -2025.797345 -2038.245868 -1866.861865 6536 gdb_6537 CCC1(O)CC1(C)O 3.26875 1.514980 1.264670 2.3800 71.31 -0.2286 0.0578 0.2864 1056.7282 0.173923 -386.130818 -386.121307 -386.120363 -386.164250 36.018 -1830.915640 -1842.722222 -1853.984753 -1698.139755 6537 gdb_6538 COC1(C)CC1(C)C 3.04358 1.636660 1.316280 1.0051 79.15 -0.2422 0.0830 0.3252 1065.9239 0.196959 -350.192494 -350.182459 -350.181515 -350.226407 37.163 -2005.951118 -2019.206618 -2031.655141 -1860.362127 6538 gdb_6539 COC1(C)CC1(C)O 3.11629 1.659670 1.338030 1.6159 72.08 -0.2393 0.0772 0.3165 1016.1615 0.173229 -386.119280 -386.109543 -386.108599 -386.152830 36.065 -1823.675441 -1835.340206 -1846.602737 -1690.973603 6539 gdb_6540 CC1(CC1)C(C)(C)C 2.57342 1.773110 1.548370 0.1178 84.12 -0.2620 0.0775 0.3395 1029.1931 0.221507 -314.268767 -314.259018 -314.258074 -314.302225 38.391 -2190.146345 -2205.359045 -2218.993561 -2031.156899 6540 gdb_6541 CC(C)(C)C1(C)CO1 2.63194 1.827300 1.578540 1.6738 77.01 -0.2580 0.0784 0.3364 983.8126 0.197458 -350.198055 -350.188484 -350.187540 -350.231446 36.796 -2009.440695 -2022.987360 -2035.435883 -1863.524145 6541 gdb_6542 CC(C)(C)C1(CC1)O 2.65097 1.808560 1.592940 1.2321 77.25 -0.2360 0.0687 0.3046 979.9640 0.196969 -350.195420 -350.185467 -350.184523 -350.229764 37.757 -2007.787209 -2021.094165 -2033.542688 -1862.468675 6542 gdb_6543 CC1(CC1)C(C)(C)O 2.64262 1.816600 1.573330 1.3504 77.36 -0.2581 0.0670 0.3251 983.2897 0.197653 -350.199021 -350.189380 -350.188436 -350.232556 37.396 -2010.046869 -2023.549608 -2035.998131 -1864.220680 6543 gdb_6544 CC(C)(O)C1(C)CN1 2.66934 1.854410 1.616410 2.7424 73.82 -0.2318 0.0592 0.2910 953.1646 0.186556 -366.246793 -366.237271 -366.236327 -366.280058 36.455 -1891.420058 -1904.108290 -1915.963817 -1751.801815 6544 gdb_6545 CC(C)(O)C1(C)CO1 2.70154 1.872620 1.630170 1.7967 70.00 -0.2586 0.0780 0.3367 933.5274 0.174114 -386.133379 -386.124210 -386.123266 -386.166228 35.261 -1832.522690 -1844.543880 -1855.806412 -1699.380968 6545 gdb_6546 CC(C)(C1(CC1)O)O 2.72919 1.831020 1.607510 2.1837 70.18 -0.2514 0.0600 0.3114 937.4486 0.174286 -386.129370 -386.120232 -386.119288 -386.162123 35.836 -1830.007007 -1842.047649 -1853.310181 -1696.805044 6546 gdb_6547 CC(C)(C)C1CC1O 2.94123 1.572770 1.404390 1.4205 77.96 -0.2544 0.0727 0.3272 1040.5242 0.198227 -350.193038 -350.183550 -350.182606 -350.226211 36.788 -2006.292483 -2019.891230 -2032.339754 -1860.239135 6547 gdb_6548 CC(C)(O)C1CC1O 3.04666 1.637410 1.463600 2.9300 70.59 -0.2482 0.0633 0.3115 979.3098 0.174892 -386.124800 -386.115702 -386.114758 -386.157562 35.337 -1827.139291 -1839.205034 -1850.467565 -1693.942975 6548 gdb_6549 CC1CC1C(C)(C)C 2.88194 1.481660 1.329850 0.0785 85.09 -0.2609 0.0757 0.3366 1119.6065 0.221698 -314.267222 -314.257305 -314.256361 -314.301223 38.116 -2189.176843 -2204.284122 -2217.918638 -2030.528135 6549 gdb_6550 CC1CC1C(C)(C)O 2.98803 1.560950 1.378290 1.4006 78.09 -0.2598 0.0652 0.3251 1055.8218 0.197938 -350.200753 -350.191051 -350.190107 -350.234387 37.026 -2011.133715 -2024.598175 -2037.046699 -1865.369649 6550 gdb_6551 CC1NC1C(C)(C)O 3.04908 1.560150 1.402810 2.4895 74.77 -0.2438 0.0682 0.3119 1030.9142 0.186463 -366.240648 -366.231008 -366.230064 -366.274326 36.302 -1887.564015 -1900.178201 -1912.033728 -1748.204933 6551 gdb_6552 CC1OC1C(C)(C)C 3.02527 1.491370 1.357130 1.6819 78.14 -0.2541 0.0777 0.3317 1076.4398 0.197588 -350.196555 -350.186809 -350.185865 -350.230462 36.548 -2008.499432 -2021.936282 -2034.384806 -1862.906676 6552 gdb_6553 CC1OC1C(C)(C)O 3.11903 1.545800 1.396850 2.6939 71.25 -0.2522 0.0620 0.3142 1022.7942 0.173846 -386.126141 -386.116718 -386.115774 -386.159703 35.355 -1827.980780 -1839.842583 -1851.105114 -1695.286472 6553 gdb_6554 CN1CC1C(C)(C)C 2.95614 1.529680 1.377140 1.2193 82.03 -0.2154 0.0749 0.2903 1076.1004 0.209867 -330.297738 -330.287947 -330.287003 -330.331673 37.189 -2059.721736 -2074.018901 -2087.060421 -1907.408987 6554 gdb_6555 CN1CC1C(C)(C)O 3.05627 1.585400 1.426210 1.1225 74.98 -0.2198 0.0675 0.2873 1017.1286 0.186000 -366.227436 -366.217789 -366.216844 -366.261180 36.196 -1879.273366 -1891.883159 -1903.738059 -1739.955700 6555 gdb_6556 CC(C)(C)CC1CC1 3.54607 1.165250 1.131890 0.0972 85.12 -0.2681 0.0774 0.3454 1241.9936 0.221788 -314.270457 -314.260655 -314.259711 -314.304570 37.550 -2191.206835 -2206.386277 -2220.020793 -2032.628408 6556 gdb_6557 CC(C)(C)CC1CO1 3.67768 1.200280 1.172660 1.6563 78.29 -0.2623 0.0756 0.3379 1176.5515 0.197810 -350.194138 -350.184547 -350.183603 -350.228285 35.825 -2006.982742 -2020.516857 -2032.965380 -1861.540589 6557 gdb_6558 CC(C)(C)CN1CC1 3.60625 1.235140 1.194120 1.0150 82.39 -0.2301 0.0791 0.3093 1179.5040 0.210183 -330.305632 -330.296063 -330.295119 -330.339322 36.404 -2064.675292 -2079.111765 -2092.153284 -1912.208803 6558 gdb_6559 CC(C)(C)OC1CC1 3.59077 1.286070 1.246740 1.0589 78.76 -0.2347 0.0815 0.3162 1140.0245 0.197238 -350.192582 -350.182967 -350.182023 -350.226760 36.401 -2006.006338 -2019.525392 -2031.973916 -1860.583638 6559 gdb_6560 CC(C)(CC1CC1)O 3.72309 1.180190 1.134910 1.2746 78.17 -0.2566 0.0662 0.3228 1197.5305 0.198075 -350.200770 -350.191178 -350.190234 -350.234590 36.469 -2011.144382 -2024.677869 -2037.126392 -1865.497033 6560 gdb_6561 CC(C)(O)CC1CO1 3.83606 1.299540 1.281220 2.8969 71.10 -0.2514 0.0746 0.3260 1076.3579 0.174810 -386.126295 -386.117241 -386.116297 -386.159558 34.228 -1828.077417 -1840.170770 -1851.433302 -1695.195483 6561 gdb_6562 CC(C)(CN1CC1)O 3.82205 1.261170 1.202600 2.6354 75.47 -0.2429 0.0807 0.3237 1129.4988 0.186923 -366.238067 -366.228869 -366.227925 -366.271467 34.915 -1885.944414 -1898.835959 -1910.691486 -1746.410885 6562 gdb_6563 CC12CC(C)(C1)C2O 3.00294 1.932390 1.486310 1.4211 75.72 -0.2441 0.0731 0.3172 947.9906 0.175885 -348.968632 -348.960169 -348.959225 -349.000683 32.907 -1865.818318 -1878.283157 -1889.545688 -1732.431867 6563 gdb_6564 CC12CC(C)(O1)C2O 3.11622 2.052740 1.570230 1.6413 68.61 -0.2444 0.0884 0.3328 886.6880 0.151878 -384.893371 -384.885324 -384.884380 -384.925065 31.226 -1682.258130 -1693.206280 -1703.282819 -1561.762597 6564 gdb_6565 CC12CC(O)(C1)C2O 3.08967 1.989080 1.524580 1.3698 68.21 -0.2568 0.0739 0.3307 890.4348 0.152560 -384.896263 -384.888140 -384.887196 -384.927979 31.575 -1684.072886 -1694.973345 -1705.049885 -1563.591158 6565 gdb_6566 CC1C2(C)CC1(C)C2 2.88523 1.925900 1.458640 0.1144 83.20 -0.2773 0.0905 0.3678 995.4561 0.199454 -313.040661 -313.031951 -313.031007 -313.072937 34.071 -2047.350396 -2061.437974 -2073.886497 -1900.990197 6566 gdb_6567 CC1C2(C)CC1(C)O2 2.81646 2.036960 1.494730 1.7713 75.82 -0.2258 0.0890 0.3148 954.0115 0.174785 -348.960611 -348.951970 -348.951026 -348.992915 33.169 -1860.785068 -1873.138210 -1884.400742 -1727.557377 6567 gdb_6568 CC1C2(C)CC1(O)C2 2.91858 1.973790 1.486410 1.2576 75.58 -0.2529 0.0822 0.3351 942.5769 0.176089 -348.967590 -348.959196 -348.958252 -348.999587 32.816 -1865.164453 -1877.672590 -1888.935122 -1731.744117 6568 gdb_6569 CC1C2(O)CC1(O)C2 2.95318 2.021670 1.513270 2.3124 68.01 -0.2432 0.0707 0.3139 891.1229 0.152614 -384.891225 -384.883140 -384.882195 -384.922941 31.611 -1680.911496 -1691.835800 -1701.911712 -1560.429768 6569 gdb_6570 OC1C2(O)CC1(O)C2 3.05804 2.028420 1.538460 3.9015 60.58 -0.2472 0.0620 0.3093 846.0621 0.128802 -420.816105 -420.808199 -420.807255 -420.847728 30.541 -1497.439787 -1506.698682 -1515.589230 -1390.014639 6570 gdb_6571 CC1(C)CC2(O)CC12 3.56145 1.670180 1.445760 1.1243 74.87 -0.2461 0.0821 0.3282 963.7709 0.175615 -348.980105 -348.971709 -348.970765 -349.011952 33.309 -1873.017729 -1885.524610 -1896.787142 -1739.503266 6571 gdb_6572 CC1(O)CC2(O)CC12 3.72198 1.671280 1.462040 2.3762 67.90 -0.2430 0.0760 0.3191 921.3290 0.151613 -384.906779 -384.898559 -384.897615 -384.938519 32.341 -1690.671771 -1701.511361 -1711.587901 -1570.205103 6572 gdb_6573 CC12CC(C)(C)C1N2 3.60229 1.647450 1.437490 1.5002 78.54 -0.2436 0.0792 0.3228 994.3861 0.187806 -329.102455 -329.093867 -329.092923 -329.134562 33.650 -1937.522516 -1950.797469 -1962.652997 -1797.433642 6573 gdb_6574 CC12CC(C)(C)C1O2 3.70644 1.650170 1.447490 1.7947 74.99 -0.2426 0.0906 0.3332 977.8070 0.174880 -348.985560 -348.977027 -348.976083 -349.017645 33.136 -1876.440790 -1888.861703 -1900.124235 -1743.075675 6574 gdb_6575 CC12CC(C)(O)C1N2 3.74743 1.666520 1.460020 2.7010 71.44 -0.2418 0.0692 0.3110 947.1848 0.164271 -365.032012 -365.023676 -365.022732 -365.063971 32.431 -1756.985667 -1768.641019 -1779.310555 -1629.918859 6575 gdb_6576 CC12CC(C)(O)C1O2 3.83864 1.663400 1.463940 3.0926 67.91 -0.2422 0.0717 0.3139 933.1630 0.150967 -384.909452 -384.901086 -384.900142 -384.941485 32.093 -1692.349102 -1703.097077 -1713.173616 -1572.066295 6576 gdb_6577 CC12CC1C(C)(C)C2 3.48852 1.651970 1.426920 0.2618 82.29 -0.2415 0.0876 0.3291 1014.9057 0.199200 -313.057711 -313.049014 -313.048070 -313.089857 34.456 -2058.049425 -2072.145160 -2084.593683 -1911.607650 6577 gdb_6578 CC12CC1C(C)(C)O2 3.50896 1.796110 1.517910 1.4743 75.14 -0.2258 0.0902 0.3161 946.7864 0.174706 -348.984114 -348.975554 -348.974610 -349.016189 33.321 -1875.533412 -1887.937383 -1899.199914 -1742.162022 6578 gdb_6579 CC12CC1C(C)(O)C2 3.61530 1.669650 1.446480 1.4305 75.21 -0.2438 0.0759 0.3197 968.1182 0.175565 -348.987060 -348.978607 -348.977663 -349.019042 33.304 -1877.382054 -1889.853168 -1901.115699 -1743.952305 6579 gdb_6580 CC12CC(C)(C1)C=C2 4.04295 1.802790 1.568220 0.1252 79.64 -0.2201 0.0179 0.2380 916.9919 0.176988 -311.849412 -311.841805 -311.840861 -311.880401 31.137 -1927.682548 -1940.685162 -1951.947693 -1793.885706 6580 gdb_6581 CC12CC(C)(O1)C=C2 4.01990 1.942170 1.652000 1.5536 71.88 -0.2288 0.0055 0.2343 859.8720 0.152596 -347.773085 -347.765623 -347.764679 -347.804028 29.964 -1743.453435 -1754.769305 -1764.845845 -1622.742667 6581 gdb_6582 CC12CC(O)(C1)C=C2 4.10219 1.838050 1.596120 1.3153 72.01 -0.2262 0.0122 0.2384 864.6361 0.153439 -347.774686 -347.767370 -347.766426 -347.805412 29.967 -1744.458077 -1755.865563 -1765.942103 -1623.611139 6582 gdb_6583 OC12CC(O)(C1)C=C2 4.16817 1.872800 1.624450 1.4252 64.49 -0.2318 0.0065 0.2383 813.1261 0.129857 -383.698740 -383.691735 -383.690791 -383.729170 28.787 -1560.468046 -1570.292954 -1579.183502 -1452.550303 6583 gdb_6584 CC12CC(C)(C1)CC2 3.73806 1.759080 1.515660 0.0346 82.00 -0.2797 0.0844 0.3641 963.9624 0.201483 -313.081152 -313.073331 -313.072387 -313.112332 32.167 -2072.758863 -2087.404296 -2099.852819 -1925.710914 6584 gdb_6585 CC12CC(C)(C1)OC2 4.02114 1.783940 1.567600 1.5667 74.95 -0.2326 0.0862 0.3189 915.1661 0.177197 -349.000957 -348.993309 -348.992364 -349.032071 30.861 -1886.102546 -1899.078805 -1910.340709 -1752.128120 6585 gdb_6586 CC12CC(C)(CC1)O2 3.71605 1.894980 1.598520 1.4744 74.64 -0.2375 0.0891 0.3266 905.5283 0.177082 -349.009156 -349.001431 -349.000486 -349.040363 31.067 -1891.247493 -1904.175433 -1915.437337 -1757.331424 6586 gdb_6587 CC12CC(O)(C1)CC2 3.79877 1.789860 1.540380 1.3436 74.44 -0.2492 0.0779 0.3271 911.7744 0.178026 -349.006908 -348.999369 -348.998425 -349.037851 30.978 -1889.836852 -1902.881509 -1914.144041 -1755.755122 6587 gdb_6588 CC12CC(O)(C1)CO2 4.07504 1.817710 1.593940 1.2012 67.49 -0.2382 0.0633 0.3015 863.2413 0.153631 -384.924622 -384.917269 -384.916325 -384.955467 29.683 -1701.868414 -1713.252055 -1723.328594 -1580.840126 6588 gdb_6589 OC12CC(O)(C1)CC2 3.86299 1.820390 1.565640 1.7944 67.02 -0.2517 0.0748 0.3265 860.2554 0.154449 -384.931770 -384.924517 -384.923572 -384.962463 29.816 -1706.353848 -1717.800240 -1727.876152 -1585.230179 6589 gdb_6590 CC12CC(C1)(C2)C#C 5.99331 1.292390 1.292330 0.9144 80.59 -0.2546 0.0486 0.3032 1017.9936 0.153213 -310.597351 -310.589724 -310.588779 -310.628700 30.314 -1769.854622 -1781.067580 -1791.143492 -1649.654645 6590 gdb_6591 CC12CC(C1)(C2)C#N 5.97571 1.300460 1.300380 4.5710 74.73 -0.3058 0.0285 0.3343 990.2457 0.143055 -326.704911 -326.697639 -326.696695 -326.736109 28.183 -1688.745318 -1699.291862 -1708.775405 -1574.827962 6591 gdb_6592 CC12CC(C1)(N2)C#N 6.06146 1.333400 1.331670 4.7453 71.22 -0.2587 0.0110 0.2697 959.7780 0.131341 -342.736903 -342.729696 -342.728752 -342.768072 27.616 -1560.216415 -1569.914566 -1578.805114 -1452.658235 6592 gdb_6593 CC12CC(C1)(O2)C#C 6.09886 1.354530 1.353800 1.9095 73.17 -0.2368 0.0190 0.2558 960.7854 0.128257 -346.510242 -346.502673 -346.501729 -346.541593 29.445 -1578.859707 -1588.331328 -1597.221876 -1471.775924 6593 gdb_6594 CC12CC(C1)(O2)C#N 6.08868 1.363110 1.361930 4.9278 67.43 -0.2606 -0.0031 0.2575 934.2847 0.117956 -362.614035 -362.606812 -362.605868 -362.645227 27.395 -1495.386577 -1504.186136 -1512.483688 -1394.580394 6594 gdb_6595 OC12CC(C1)(C2)C#C 6.10860 1.312960 1.311280 1.2893 72.77 -0.2504 0.0456 0.2961 960.2791 0.129656 -346.523813 -346.516490 -346.515545 -346.554874 29.145 -1587.375632 -1597.001620 -1605.891540 -1480.109871 6595 gdb_6596 OC12CC(C1)(C2)C#N 6.09174 1.321980 1.320380 4.1323 67.14 -0.2813 0.0251 0.3064 932.5324 0.119544 -362.630793 -362.623850 -362.622906 -362.661672 26.956 -1505.902373 -1514.877635 -1523.175186 -1404.899780 6596 gdb_6597 CC12CC(C1)(C2)C=O 5.40943 1.317640 1.286530 2.9887 74.16 -0.2441 -0.0251 0.2190 1009.6468 0.153162 -347.772450 -347.764743 -347.763799 -347.804502 29.150 -1743.054967 -1754.217097 -1764.293637 -1623.040106 6597 gdb_6598 CC12CC(C1)(O2)C=O 5.72256 1.354890 1.335450 2.7311 66.60 -0.2474 -0.0393 0.2081 958.6052 0.127922 -383.686205 -383.678417 -383.677473 -383.718889 28.469 -1552.602221 -1561.935789 -1570.826337 -1446.098883 6598 gdb_6599 OC12CC(C1)(C2)C=O 5.49273 1.339770 1.305510 3.4648 66.87 -0.2512 -0.0279 0.2233 951.3944 0.129772 -383.699312 -383.691976 -383.691032 -383.730977 27.855 -1560.826981 -1570.444184 -1579.334731 -1453.684212 6599 gdb_6600 CC12CC(CO)(C1)C2 4.95041 1.299800 1.252600 1.2260 76.41 -0.2621 0.0758 0.3379 1063.4004 0.176749 -348.959029 -348.950760 -348.949816 -348.991415 31.734 -1859.792349 -1872.378924 -1883.641456 -1726.616114 6600 gdb_6601 CC12CC(CO)(C1)O2 4.77014 1.420820 1.347340 2.3296 68.67 -0.2391 0.0798 0.3189 983.3928 0.152453 -384.879977 -384.871993 -384.871049 -384.912024 30.572 -1673.853275 -1684.840957 -1694.917497 -1553.579252 6601 gdb_6602 CCC12CC(C)(C1)C2 4.79503 1.287010 1.240060 0.0175 83.23 -0.2839 0.0915 0.3754 1119.1476 0.200188 -313.039774 -313.031296 -313.030352 -313.072311 33.022 -2046.793796 -2061.026955 -2073.475479 -1900.597377 6602 gdb_6603 CCC12CC(C)(C1)O2 4.70648 1.387200 1.319700 1.6064 75.95 -0.2269 0.0953 0.3222 1046.2498 0.175519 -348.959036 -348.950651 -348.949707 -348.991478 32.164 -1859.796741 -1872.310526 -1883.573058 -1726.655647 6603 gdb_6604 CCC12CC(O)(C1)C2 4.86825 1.304270 1.256510 1.4238 75.47 -0.2547 0.0826 0.3373 1060.3653 0.176820 -348.966476 -348.958347 -348.957403 -348.998661 31.772 -1864.465408 -1877.139835 -1888.402367 -1731.163044 6604 gdb_6605 COC12CC(C)(C1)C2 5.05932 1.353720 1.313650 1.1684 76.15 -0.2452 0.0926 0.3378 1039.7476 0.176439 -348.957454 -348.949252 -348.948308 -348.989813 31.387 -1858.804022 -1871.432641 -1882.695172 -1725.610844 6605 gdb_6606 COC12CC(O)(C1)C2 5.14268 1.372050 1.331180 1.1644 68.40 -0.2456 0.0766 0.3221 982.4476 0.153006 -384.881138 -384.873294 -384.872349 -384.913106 30.159 -1674.581813 -1685.657346 -1695.733258 -1554.258217 6606 gdb_6607 OCC12CC(O)(C1)C2 5.02729 1.318250 1.270340 2.3616 68.72 -0.2558 0.0728 0.3286 1004.4654 0.153370 -384.885743 -384.877820 -384.876875 -384.917786 30.474 -1677.471492 -1688.497452 -1698.573364 -1557.194959 6607 gdb_6608 CC1(CC2(C1)CC2)C 4.04266 1.406230 1.297410 0.1467 82.61 -0.2598 0.0851 0.3449 1077.7607 0.199363 -313.056338 -313.047730 -313.046786 -313.088973 33.983 -2057.187855 -2071.339438 -2083.787962 -1911.052932 6608 gdb_6609 CC1(CC2(O1)CC2)C 4.14110 1.495810 1.368800 1.5157 75.51 -0.2211 0.0851 0.3062 1013.9412 0.175039 -348.986884 -348.978437 -348.977493 -349.019613 32.759 -1877.271612 -1889.746491 -1901.009023 -1744.310613 6609 gdb_6610 CC1(CC2(C1)CO2)C 4.18886 1.412000 1.305870 1.8792 75.07 -0.2562 0.0781 0.3343 1034.5627 0.175351 -348.982853 -348.974511 -348.973567 -349.015216 32.396 -1874.742123 -1887.282891 -1898.545422 -1741.551456 6610 gdb_6611 CC1(CC2(C1)CC2)O 4.18866 1.416880 1.311550 1.3420 75.44 -0.2497 0.0743 0.3240 1027.9730 0.175679 -348.984479 -348.976131 -348.975187 -349.016785 32.904 -1875.762453 -1888.299455 -1899.561987 -1742.536017 6611 gdb_6612 CC1(O)CC2(CN2)C1 4.28425 1.428950 1.325210 2.1509 71.84 -0.2384 0.0703 0.3087 1001.0534 0.164499 -365.025982 -365.017797 -365.016853 -365.058221 31.984 -1753.201788 -1764.951894 -1775.621429 -1626.310683 6612 gdb_6613 CC1(O)CC2(CO2)C1 4.36362 1.435410 1.333930 1.3194 68.20 -0.2549 0.0683 0.3232 980.9146 0.151568 -384.909549 -384.901437 -384.900493 -384.941854 31.335 -1692.409971 -1703.317332 -1713.393872 -1572.297846 6613 gdb_6614 CC(C)(C)C1CCC1 3.19453 1.430370 1.307150 0.0453 84.73 -0.2806 0.0762 0.3568 1119.0890 0.222383 -314.272878 -314.263348 -314.262404 -314.306510 36.673 -2192.726034 -2208.076159 -2221.710675 -2033.845775 6614 gdb_6615 CC(C)(C)C1CCO1 3.23919 1.551940 1.413850 1.5274 77.47 -0.2407 0.0771 0.3177 1034.3474 0.198724 -350.198604 -350.189293 -350.188349 -350.232148 34.895 -2009.785198 -2023.495014 -2035.943538 -1863.964656 6615 gdb_6616 CC(C)(C)C1COC1 3.24184 1.490700 1.371400 1.9104 76.95 -0.2415 0.0673 0.3088 1048.0003 0.198969 -350.190627 -350.181385 -350.180441 -350.224274 34.645 -2004.779558 -2018.532673 -2030.981197 -1859.023650 6616 gdb_6617 CC(C)(C1CCC1)O 3.33587 1.480520 1.329580 1.3460 77.82 -0.2588 0.0658 0.3246 1065.4461 0.199010 -350.204387 -350.195206 -350.194262 -350.237459 35.406 -2013.414082 -2027.205475 -2039.653999 -1867.297357 6617 gdb_6618 CC(C)(O)C1CCO1 3.41411 1.615030 1.441050 1.5360 70.58 -0.2501 0.0745 0.3246 980.1591 0.175620 -386.132006 -386.123179 -386.122235 -386.164899 33.315 -1831.661120 -1843.896918 -1855.159450 -1698.547009 6618 gdb_6619 CC(C)(C1COC1)O 3.44001 1.519770 1.370970 3.3568 70.33 -0.2347 0.0564 0.2911 1006.8246 0.175196 -386.121973 -386.112947 -386.112002 -386.155163 33.639 -1825.365323 -1837.476246 -1848.738150 -1692.437581 6619 gdb_6620 CC#CC#CC(=O)C 9.55961 0.641750 0.605910 4.1715 89.78 -0.2485 -0.0683 0.1802 1786.8499 0.103729 -345.383555 -345.375042 -345.374098 -345.417569 28.597 -1499.705094 -1506.807241 -1514.511797 -1407.663329 6620 gdb_6621 CC#CC#CC(=O)N 10.65883 0.641030 0.606960 4.3981 84.80 -0.2435 -0.0486 0.1949 1752.0094 0.093207 -361.453549 -361.444026 -361.443082 -361.490803 30.437 -1395.022788 -1400.601971 -1407.713530 -1311.391526 6621 gdb_6622 CC#CC#CC(C)C 7.31690 0.639460 0.605260 0.0579 96.74 -0.2252 0.0022 0.2274 1889.7411 0.151133 -310.641209 -310.631110 -310.630166 -310.678463 34.391 -1797.375911 -1807.037667 -1817.114207 -1680.881375 6622 gdb_6623 CC#CC#CC(C)O 7.83354 0.634540 0.603250 2.0324 88.96 -0.2333 -0.0130 0.2203 1840.1603 0.127479 -346.562963 -346.553107 -346.552163 -346.599943 33.201 -1611.942609 -1619.979117 -1628.869664 -1508.391074 6623 gdb_6624 CC#CCCC(=O)C 7.06988 0.690870 0.639230 2.7098 77.78 -0.2376 -0.0122 0.2254 1742.7302 0.149852 -347.810824 -347.800487 -347.799543 -347.849029 33.855 -1767.134997 -1776.646779 -1786.723318 -1650.981199 6624 gdb_6625 CC#CCCC(=O)N 7.54270 0.693980 0.643820 3.5929 73.96 -0.2386 0.0304 0.2689 1697.1047 0.139570 -363.881897 -363.871614 -363.870669 -363.920745 33.583 -1663.129773 -1671.786260 -1681.269176 -1553.756837 6625 gdb_6626 CC#CCNC(=O)C 5.54001 0.773210 0.726060 3.7599 75.28 -0.2392 0.0307 0.2700 1584.2357 0.139489 -363.876204 -363.865988 -363.865044 -363.915089 33.118 -1659.557365 -1668.255894 -1677.739438 -1550.207646 6626 gdb_6627 CC#CCNC(=O)N 4.91483 0.824960 0.793420 3.5700 70.63 -0.2424 0.0421 0.2845 1469.5169 0.129597 -379.937339 -379.927778 -379.926834 -379.974298 32.344 -1549.315956 -1557.536324 -1566.426871 -1445.135029 6627 gdb_6628 CC#CCOC(=O)C 7.01137 0.762070 0.696270 2.3353 71.45 -0.2553 0.0155 0.2708 1595.0278 0.126922 -383.753971 -383.744076 -383.743132 -383.791786 31.746 -1595.125995 -1603.137403 -1612.027950 -1491.842407 6628 gdb_6629 CC#CCOC(=O)N 7.58004 0.762630 0.699140 2.7256 67.33 -0.2523 0.0345 0.2867 1557.6882 0.116739 -399.817952 -399.808441 -399.807497 -399.854937 31.350 -1486.670477 -1494.033668 -1502.331220 -1389.243430 6629 gdb_6630 CC#CCCC(C)C 5.66203 0.672330 0.628850 0.1364 88.15 -0.2388 0.0644 0.3032 1864.7697 0.197499 -313.062367 -313.051537 -313.050593 -313.100213 37.344 -2060.971107 -2073.728365 -2086.176888 -1918.106133 6630 gdb_6631 CC#CCCC(C)O 6.07477 0.672950 0.634850 1.5250 80.91 -0.2374 0.0649 0.3023 1804.8031 0.173973 -348.989540 -348.978981 -348.978036 -349.028872 36.124 -1878.938276 -1890.087856 -1901.349760 -1750.120718 6631 gdb_6632 CC#CCOC(C)C 5.79004 0.727970 0.678150 0.7869 81.87 -0.2394 0.0443 0.2836 1729.4536 0.173198 -348.978327 -348.967710 -348.966766 -349.015936 35.867 -1871.902018 -1883.015202 -1894.277734 -1742.003262 6632 gdb_6633 CC(=O)C#CCC#C 5.86247 0.807600 0.716140 3.4241 73.95 -0.2583 -0.0505 0.2077 1500.8748 0.103129 -345.355958 -345.346742 -345.345797 -345.392682 30.851 -1482.387729 -1489.048737 -1496.752665 -1392.046513 6633 gdb_6634 CC(=O)C#CCC#N 6.01140 0.802060 0.713870 5.6227 68.84 -0.2714 -0.0646 0.2067 1475.4530 0.092808 -361.460774 -361.451934 -361.450990 -361.496842 28.816 -1399.556541 -1405.564312 -1412.675871 -1315.181053 6634 gdb_6635 C#CCC#CC(=O)N 6.01601 0.817560 0.723650 4.0946 69.82 -0.2557 -0.0219 0.2338 1455.0039 0.092660 -361.426091 -361.416862 -361.415918 -361.462986 30.679 -1377.792646 -1383.556316 -1390.667876 -1293.936108 6635 gdb_6636 C(C#CC(=O)N)C#N 6.05527 0.818100 0.723930 0.4381 64.59 -0.2695 -0.0365 0.2330 1419.4336 0.082536 -377.532516 -377.523813 -377.522869 -377.567669 28.556 -1295.971120 -1301.175680 -1307.694243 -1217.398835 6636 gdb_6637 CC(=O)C#CCC=O 6.42776 0.723570 0.676430 2.9157 70.32 -0.2627 -0.0585 0.2042 1580.6667 0.102946 -382.538056 -382.528837 -382.527893 -382.574352 29.784 -1459.980010 -1466.638508 -1474.343063 -1369.114196 6637 gdb_6638 C(C=O)C#CC(=O)N 6.72129 0.727350 0.682060 3.8170 66.14 -0.2592 -0.0420 0.2172 1537.5562 0.092535 -398.608330 -398.599143 -398.598199 -398.644761 29.586 -1355.473406 -1361.262804 -1368.374363 -1271.069680 6638 gdb_6639 CC(=O)CC#CC#C 6.63864 0.815180 0.750100 1.9866 79.96 -0.2419 -0.0285 0.2134 1425.8212 0.103176 -345.371989 -345.363026 -345.362082 -345.406738 30.961 -1492.447325 -1499.267093 -1506.971649 -1400.866779 6639 gdb_6640 CC(=O)CC#CC#N 8.56442 0.779390 0.720700 6.8055 72.88 -0.2715 -0.0420 0.2295 1462.8207 0.092745 -361.470717 -361.461993 -361.461049 -361.506098 28.791 -1405.795863 -1411.876425 -1418.987984 -1320.989276 6640 gdb_6641 C#CC#CCC(=O)N 8.14016 0.789960 0.733980 4.0564 75.98 -0.2411 -0.0128 0.2283 1443.2022 0.092873 -361.440518 -361.431622 -361.430678 -361.475599 30.665 -1386.845718 -1392.818349 -1399.929908 -1301.850879 6641 gdb_6642 C(C#CC#N)C(=O)N 8.43227 0.790400 0.731550 7.8561 68.71 -0.2720 -0.0401 0.2319 1411.0830 0.082563 -377.540993 -377.532409 -377.531465 -377.576051 28.477 -1301.290514 -1306.569747 -1313.088310 -1222.658616 6642 gdb_6643 CC(=O)CC#CC=O 8.50246 0.737060 0.683940 4.6788 69.92 -0.2640 -0.0614 0.2026 1550.4521 0.102761 -382.536847 -382.527463 -382.526519 -382.574133 29.864 -1459.221351 -1465.776310 -1473.480866 -1368.976772 6643 gdb_6644 C(C#CC=O)C(=O)N 8.40181 0.747430 0.693690 5.7288 66.07 -0.2636 -0.0589 0.2047 1496.4806 0.092576 -398.607276 -398.598040 -398.597095 -398.644025 29.561 -1354.812011 -1360.570661 -1367.681593 -1270.607834 6644 gdb_6645 CC(=N)OCCC#C 7.16505 0.809990 0.737730 1.8012 72.18 -0.2683 0.0298 0.2981 1488.7223 0.139658 -363.839594 -363.830308 -363.829364 -363.874311 32.359 -1636.584260 -1645.866373 -1655.349917 -1524.619084 6645 gdb_6646 CC(=N)OCCC#N 7.25082 0.807050 0.736210 2.9151 67.30 -0.2794 0.0171 0.2965 1459.5875 0.129306 -379.946180 -379.937252 -379.936308 -379.980716 30.330 -1554.863763 -1563.481344 -1572.371892 -1449.162382 6646 gdb_6647 CC(=O)CCCC#C 6.99904 0.743070 0.682960 2.8836 74.73 -0.2469 -0.0124 0.2345 1604.5237 0.149864 -347.798946 -347.789099 -347.788155 -347.835228 33.750 -1759.681446 -1769.500706 -1779.577246 -1642.320947 6647 gdb_6648 CC(=O)CCCC#N 7.10781 0.741080 0.682320 5.7950 69.72 -0.2579 -0.0227 0.2352 1572.8397 0.139714 -363.907330 -363.897876 -363.896931 -363.943333 31.606 -1679.089210 -1688.265901 -1697.748817 -1567.931010 6648 gdb_6649 CC(=O)CNCC#N 6.40108 0.884100 0.831710 5.8770 66.17 -0.2452 -0.0309 0.2143 1343.9569 0.128614 -379.940314 -379.931144 -379.930200 -379.975496 30.823 -1551.182795 -1559.648519 -1568.539067 -1445.886785 6649 gdb_6650 CC(=O)COCC#C 7.03931 0.826150 0.750160 3.7019 68.76 -0.2488 -0.0140 0.2348 1461.5721 0.125473 -383.703090 -383.693490 -383.692546 -383.738989 32.046 -1563.197710 -1571.394233 -1580.284780 -1458.711814 6650 gdb_6651 CC(=O)COCC#N 7.12118 0.826260 0.751100 6.5149 63.74 -0.2608 -0.0256 0.2352 1430.0544 0.115192 -399.808043 -399.798794 -399.797849 -399.843929 30.002 -1480.452491 -1487.980089 -1496.277013 -1382.335811 6651 gdb_6652 CC(=O)NCCC#C 6.80655 0.853830 0.808570 3.6243 71.95 -0.2461 0.0281 0.2742 1404.2788 0.139640 -363.868019 -363.858301 -363.857356 -363.904478 33.074 -1654.421203 -1663.432233 -1672.915149 -1543.549148 6652 gdb_6653 CC(=O)NCCC#N 6.92652 0.864960 0.814390 5.9417 66.79 -0.2609 0.0138 0.2747 1361.6944 0.129399 -379.976204 -379.966889 -379.965945 -380.012014 31.010 -1573.704093 -1582.078828 -1590.969376 -1468.802159 6653 gdb_6654 CC(=O)OCCC#C 7.44936 0.814400 0.744280 1.9138 67.88 -0.2698 0.0129 0.2827 1463.2970 0.127102 -383.747084 -383.737654 -383.736710 -383.783093 31.591 -1590.804341 -1599.107540 -1607.998088 -1486.387471 6654 gdb_6655 CC(=O)OCCC#N 7.56364 0.811460 0.742970 4.5117 62.97 -0.2847 0.0004 0.2851 1433.8068 0.116828 -399.853856 -399.844824 -399.843880 -399.889384 29.522 -1509.200561 -1516.864328 -1525.161880 -1410.859233 6655 gdb_6656 C#CCCCC(=O)N 6.94266 0.752250 0.696210 3.8804 71.14 -0.2481 0.0295 0.2777 1548.9588 0.139710 -363.869829 -363.860112 -363.859168 -363.905876 33.406 -1655.556995 -1664.568651 -1674.052195 -1544.426406 6656 gdb_6657 C(CC#N)CC(=O)N 7.10076 0.750280 0.694420 6.8656 66.10 -0.2589 0.0184 0.2772 1518.1690 0.129520 -379.978385 -379.969039 -379.968095 -380.014276 31.277 -1575.072690 -1583.427973 -1592.318520 -1470.221584 6657 gdb_6658 C(C#N)NCC(=O)N 6.37294 0.907350 0.850190 7.1401 62.58 -0.2470 0.0125 0.2595 1286.1100 0.118531 -396.012160 -396.003205 -396.002261 -396.046898 30.463 -1447.662635 -1455.374094 -1463.671645 -1348.465385 6658 gdb_6659 C#CCOCC(=O)N 6.95694 0.836860 0.765240 4.3790 65.09 -0.2501 0.0171 0.2672 1409.2802 0.115495 -399.772440 -399.763124 -399.762180 -399.807993 31.594 -1458.111288 -1465.596843 -1473.894394 -1359.785648 6659 gdb_6660 C(C#N)OCC(=O)N 7.02081 0.836960 0.766980 7.2456 60.10 -0.2619 -0.0009 0.2610 1377.4570 0.105215 -415.877507 -415.868543 -415.867599 -415.912950 29.556 -1375.437605 -1382.254862 -1389.959418 -1283.420312 6660 gdb_6661 C#CCCNC(=O)N 7.09066 0.869830 0.816080 3.9336 67.81 -0.2486 0.0513 0.2999 1354.6021 0.129524 -379.929239 -379.920085 -379.919141 -379.963605 32.524 -1544.233133 -1552.708897 -1561.599445 -1438.425076 6661 gdb_6662 C(CNC(=O)N)C#N 7.13296 0.880090 0.822460 6.6081 62.78 -0.2673 0.0356 0.3030 1313.1029 0.119394 -396.037806 -396.029104 -396.028160 -396.071705 30.359 -1463.755731 -1471.625949 -1479.923501 -1364.032001 6662 gdb_6663 C#CCCOC(=O)N 7.75828 0.820850 0.749390 2.6475 63.93 -0.2680 0.0485 0.3164 1420.9430 0.116958 -399.811071 -399.802058 -399.801114 -399.845901 31.185 -1482.352588 -1490.028278 -1498.325830 -1383.573259 6663 gdb_6664 C(COC(=O)N)C#N 7.89066 0.817940 0.748170 5.5083 59.04 -0.2825 0.0264 0.3089 1391.3475 0.106578 -415.918145 -415.909448 -415.908504 -415.952899 29.190 -1400.938315 -1407.923118 -1415.627674 -1308.488669 6664 gdb_6665 [O-]C(=O)C[NH2+]CC#C 6.01752 0.918230 0.865360 4.9146 63.67 -0.2549 0.0108 0.2657 1276.1686 0.117704 -399.786082 -399.777665 -399.776720 -399.819984 29.635 -1466.671766 -1474.721451 -1483.018375 -1367.310108 6665 gdb_6666 CC(=N)OCCC=O 7.16369 0.751750 0.698890 1.5148 67.58 -0.2635 -0.0367 0.2267 1552.3414 0.139359 -401.015206 -401.005870 -401.004926 -401.050744 31.256 -1610.106518 -1619.356628 -1628.840172 -1498.400503 6666 gdb_6667 CC(=O)CCCC=O 7.09363 0.691710 0.649820 3.8722 70.00 -0.2467 -0.0225 0.2242 1667.5008 0.149680 -384.976783 -384.966894 -384.965950 -385.013901 32.562 -1734.599911 -1744.392189 -1754.468728 -1617.507986 6667 gdb_6668 CC(=O)CCNC=O 4.51959 0.956600 0.863790 3.3610 65.94 -0.2448 -0.0130 0.2318 1325.0541 0.139817 -401.049424 -401.039918 -401.038974 -401.085334 31.757 -1631.578621 -1640.722054 -1650.205598 -1520.106040 6668 gdb_6669 CC(=O)CCOC=N 8.11544 0.733760 0.681400 1.8023 68.15 -0.2567 -0.0217 0.2350 1594.0486 0.139022 -401.017295 -401.007580 -401.006636 -401.054204 31.597 -1611.417384 -1620.429668 -1629.913212 -1500.571684 6669 gdb_6670 CC(=O)CCOC=O 7.04507 0.752620 0.709620 3.6149 63.35 -0.2616 -0.0276 0.2339 1523.2379 0.126949 -420.920460 -420.911100 -420.910156 -420.956880 30.488 -1562.923489 -1571.269986 -1580.160533 -1458.508501 6670 gdb_6671 CC(=O)CNCC=O 5.64882 0.837330 0.790660 4.5203 66.16 -0.2363 -0.0236 0.2127 1426.7900 0.138607 -401.012806 -401.003221 -401.002276 -401.048893 31.827 -1608.600496 -1617.694357 -1627.177273 -1497.238984 6671 gdb_6672 CC(=O)COCC=O 7.87176 0.752210 0.695730 4.2802 63.28 -0.2525 -0.0316 0.2210 1541.3833 0.125169 -420.884567 -420.874875 -420.873931 -420.921261 31.069 -1540.400308 -1548.538472 -1557.429020 -1436.157258 6672 gdb_6673 CC(=O)NCCC=O 6.47767 0.812740 0.773160 3.8405 67.06 -0.2473 -0.0249 0.2224 1444.2893 0.139605 -401.044791 -401.035108 -401.034164 -401.081561 31.854 -1628.671372 -1637.703736 -1647.187280 -1517.738448 6673 gdb_6674 CC(=O)OCCC=O 7.48800 0.754660 0.703920 2.7282 63.24 -0.2605 -0.0330 0.2274 1527.0882 0.126907 -420.923125 -420.913680 -420.912736 -420.959689 30.451 -1564.595800 -1572.888959 -1581.779507 -1460.271174 6674 gdb_6675 C(CC=O)CC(=O)N 7.10173 0.699720 0.660250 4.6108 66.40 -0.2472 -0.0205 0.2267 1611.3030 0.139618 -401.047840 -401.038091 -401.037147 -401.084536 32.187 -1630.584647 -1639.575595 -1649.059139 -1519.605287 6675 gdb_6676 C(CNC=O)C(=O)N 4.72354 0.976160 0.851590 2.0381 62.35 -0.2480 0.0255 0.2734 1287.8394 0.129928 -417.120882 -417.111618 -417.110673 -417.156457 31.250 -1527.814988 -1536.221098 -1545.111018 -1422.509565 6676 gdb_6677 NC(=O)CCOC=N 8.48220 0.741600 0.687790 2.7405 64.40 -0.2579 0.0208 0.2786 1543.4114 0.128639 -417.088921 -417.079171 -417.078227 -417.126732 31.369 -1507.759172 -1515.860314 -1524.750861 -1403.856860 6677 gdb_6678 C(COC=O)C(=O)N 7.39000 0.761950 0.719870 4.7049 59.68 -0.2631 0.0081 0.2712 1469.6899 0.116784 -436.992034 -436.982784 -436.981840 -437.028458 30.164 -1459.232646 -1466.758989 -1475.056541 -1361.197543 6678 gdb_6679 C(C=O)NCC(=O)N 5.49998 0.861360 0.813380 5.6204 62.50 -0.2379 -0.0208 0.2171 1363.2774 0.128451 -417.084419 -417.074967 -417.074022 -417.120236 31.503 -1504.934127 -1513.222266 -1522.112186 -1399.780561 6679 gdb_6680 C(C=O)OCC(=O)N 5.79846 0.854010 0.791170 3.3685 58.95 -0.2536 -0.0429 0.2107 1361.1669 0.115868 -436.960450 -436.951347 -436.950403 -436.996123 30.411 -1439.413402 -1447.031989 -1455.329540 -1340.907039 6680 gdb_6681 C(CNC(=O)N)C=O 6.82017 0.824670 0.777060 4.5672 62.92 -0.2439 -0.0205 0.2234 1397.0702 0.129360 -417.106056 -417.096856 -417.095912 -417.141257 31.368 -1518.511539 -1526.957810 -1535.848358 -1412.971428 6681 gdb_6682 C(COC(=O)N)C=O 7.87859 0.759110 0.707680 3.4427 59.30 -0.2590 -0.0310 0.2280 1484.4916 0.116692 -436.987359 -436.978282 -436.977338 -437.023130 30.072 -1456.299042 -1463.933944 -1472.231495 -1357.854175 6682 gdb_6683 [O-]C(=O)CCNC=[NH2+] 7.65518 0.725160 0.687430 18.6915 90.78 -0.1521 -0.0755 0.0766 1549.8064 0.128928 -417.034102 -417.024885 -417.023941 -417.069396 31.632 -1473.359757 -1481.795360 -1490.685908 -1367.878004 6683 gdb_6684 [O-]C(=O)C[NH2+]CC=O 5.61409 0.869270 0.827200 3.5231 58.71 -0.2635 -0.0482 0.2153 1317.5612 0.117511 -436.963492 -436.955016 -436.954072 -436.998141 28.641 -1441.322285 -1449.334319 -1457.631871 -1342.173353 6684 gdb_6685 CC(C)C#CCC#C 5.19886 0.748160 0.730500 0.7000 82.53 -0.2470 0.0405 0.2874 1616.3096 0.150539 -310.613675 -310.603803 -310.602859 -310.650603 34.603 -1780.098078 -1789.902279 -1799.978819 -1663.398975 6685 gdb_6686 CC(C)C#CCC#N 4.34268 0.814300 0.772400 4.0072 77.26 -0.2668 0.0207 0.2874 1512.6241 0.140287 -326.721209 -326.711708 -326.710764 -326.758846 32.505 -1698.972460 -1708.120286 -1717.603830 -1589.095634 6686 gdb_6687 CC(O)C#CCC#C 5.46603 0.742480 0.727950 1.7169 75.14 -0.2568 0.0272 0.2839 1569.6125 0.126940 -346.535585 -346.525959 -346.525015 -346.572427 33.387 -1594.762668 -1602.943503 -1611.834050 -1491.124536 6687 gdb_6688 CC(O)C#CCC#N 4.51150 0.808610 0.770610 2.5281 69.87 -0.2753 0.0111 0.2863 1465.7955 0.116722 -362.642739 -362.633535 -362.632591 -362.678599 31.269 -1513.398596 -1520.955059 -1529.252611 -1415.521625 6688 gdb_6689 CC(C)C#CCC=O 4.93578 0.743810 0.690530 2.7344 78.35 -0.2454 -0.0267 0.2188 1643.4581 0.150345 -347.795806 -347.785901 -347.784957 -347.832722 33.507 -1757.711067 -1767.493933 -1777.570472 -1640.748410 6689 gdb_6690 CC(O)C#CCC=O 6.07669 0.688950 0.663160 2.1731 71.29 -0.2527 -0.0321 0.2206 1656.3325 0.126751 -383.717729 -383.708090 -383.707146 -383.754377 32.282 -1572.383814 -1580.555864 -1589.446412 -1468.367922 6690 gdb_6691 CC(C)N=CNC=O 4.94994 0.906490 0.810870 1.9521 76.16 -0.2503 -0.0177 0.2326 1415.3180 0.152634 -381.158663 -381.149557 -381.148613 -381.192868 32.296 -1687.856138 -1698.139128 -1708.215667 -1568.576090 6691 gdb_6692 CC(C)N=COC=O 6.96363 0.750520 0.711400 4.1372 72.30 -0.2742 -0.0226 0.2515 1569.6437 0.139054 -401.026321 -401.017093 -401.016149 -401.060834 31.661 -1617.081280 -1626.399162 -1635.882705 -1504.732069 6692 gdb_6693 CC(C)CC#CC#C 6.59912 0.757770 0.705220 1.2633 90.39 -0.2399 -0.0094 0.2305 1597.3640 0.150827 -310.629236 -310.619712 -310.618768 -310.663543 34.485 -1789.862746 -1799.885320 -1809.961859 -1671.518941 6693 gdb_6694 CC(C)CC#CC#N 6.59869 0.756250 0.704030 5.4070 83.05 -0.2823 -0.0367 0.2455 1566.3186 0.140747 -326.730318 -326.721205 -326.720261 -326.764489 32.128 -1704.688439 -1714.079739 -1723.563283 -1592.636667 6694 gdb_6695 CC(O)CC#CC#C 6.77349 0.754720 0.703670 1.3787 82.78 -0.2418 -0.0137 0.2281 1541.9076 0.127363 -346.554037 -346.544786 -346.543842 -346.588162 33.221 -1606.341464 -1614.757615 -1623.648162 -1500.998390 6695 gdb_6696 CC(O)CC#CC#N 7.21146 0.757470 0.707410 6.3619 76.06 -0.2771 -0.0362 0.2409 1522.5921 0.117059 -362.653537 -362.644638 -362.643694 -362.687592 30.985 -1520.174438 -1527.922292 -1536.219843 -1421.164813 6696 gdb_6697 CN(C)CC#CC#N 7.31106 0.769530 0.720130 5.3143 79.87 -0.2374 -0.0447 0.1928 1518.1716 0.129266 -342.754385 -342.745511 -342.744567 -342.788228 30.883 -1571.186527 -1579.838621 -1588.729169 -1465.306306 6697 gdb_6698 CC(C)CC#CC=O 6.62975 0.714740 0.668200 4.0536 80.29 -0.2627 -0.0573 0.2054 1660.5075 0.150635 -347.795412 -347.785605 -347.784661 -347.831835 33.236 -1757.463829 -1767.308190 -1777.384730 -1640.191809 6698 gdb_6699 CC(O)CC#CC=O 7.30086 0.712780 0.670740 5.1854 73.34 -0.2598 -0.0541 0.2056 1617.8706 0.126987 -383.718989 -383.709395 -383.708451 -383.754915 32.101 -1573.174476 -1581.374763 -1590.265311 -1468.705522 6699 gdb_6700 CN(C)CC#CC=O 7.28433 0.729870 0.684480 3.8713 77.48 -0.2303 -0.0602 0.1701 1607.0917 0.139215 -363.820561 -363.811058 -363.810114 -363.855880 31.972 -1624.640881 -1633.786825 -1643.270368 -1513.053466 6700 gdb_6701 CC(C)CCCC#C 5.76135 0.713920 0.662540 0.8291 85.01 -0.2576 0.0585 0.3161 1731.9186 0.197546 -313.051443 -313.041133 -313.040189 -313.087072 37.213 -2054.116199 -2067.199761 -2079.648285 -1909.860037 6701 gdb_6702 CC(C)CCCC#N 5.82037 0.712180 0.661450 4.2074 79.95 -0.3128 0.0378 0.3506 1699.6614 0.187412 -329.160522 -329.150596 -329.149652 -329.195974 35.062 -1973.960081 -1986.395427 -1998.250955 -1835.970225 6702 gdb_6703 CC(C)CNCC#N 5.84635 0.761750 0.700460 4.2875 76.99 -0.2465 0.0232 0.2697 1605.6189 0.176019 -345.193629 -345.183813 -345.182869 -345.228985 34.328 -1846.130850 -1857.746042 -1869.008574 -1714.458127 6703 gdb_6704 CC(C)COCC#C 5.80650 0.805670 0.739820 1.1465 78.60 -0.2550 0.0339 0.2889 1558.1450 0.173376 -348.964758 -348.954679 -348.953735 -349.000241 35.523 -1863.387348 -1874.838132 -1886.100664 -1732.154508 6704 gdb_6705 CC(C)COCC#N 5.84217 0.805190 0.739800 4.4906 73.58 -0.2819 0.0107 0.2926 1527.2001 0.163122 -365.070819 -365.061103 -365.060159 -365.106168 33.465 -1781.337409 -1792.126798 -1802.796334 -1656.397857 6705 gdb_6706 CC(C)OCCC#C 6.05233 0.774040 0.716920 1.1418 78.46 -0.2536 0.0557 0.3093 1597.2075 0.173475 -348.973118 -348.963030 -348.962086 -349.008810 35.671 -1868.633323 -1880.078460 -1891.340991 -1737.531633 6706 gdb_6707 CC(C)OCCC#N 6.11831 0.771960 0.715380 4.0254 73.50 -0.2691 0.0340 0.3031 1566.5869 0.163215 -365.081397 -365.071668 -365.070724 -365.116942 33.596 -1787.975199 -1798.756431 -1809.425967 -1663.158639 6707 gdb_6708 CC(O)CCCC#C 6.15373 0.719820 0.671100 1.9016 77.88 -0.2565 0.0578 0.3143 1670.8473 0.173950 -348.978071 -348.968018 -348.967074 -349.013421 36.041 -1871.741375 -1883.208475 -1894.471006 -1740.425077 6708 gdb_6709 CC(O)CCCC#N 6.23027 0.718480 0.670390 5.1811 72.87 -0.2768 0.0379 0.3147 1638.0470 0.163847 -365.087026 -365.077380 -365.076436 -365.122145 33.866 -1791.507447 -1802.340762 -1813.010298 -1666.423568 6709 gdb_6710 CC(O)CNCC#N 5.71911 0.828430 0.786000 5.4128 69.45 -0.2413 0.0262 0.2675 1441.6413 0.152724 -381.119559 -381.110126 -381.109182 -381.154554 33.024 -1663.318026 -1673.395821 -1683.472360 -1544.533710 6710 gdb_6711 CC(O)COCC#C 5.98698 0.802250 0.736850 1.6580 71.20 -0.2596 0.0294 0.2890 1504.7286 0.149850 -384.888575 -384.878740 -384.877796 -384.923821 34.362 -1679.248597 -1689.074760 -1699.151300 -1560.981976 6711 gdb_6712 CC(O)COCC#N 4.39204 0.903850 0.892240 3.8645 65.93 -0.2737 0.0015 0.2752 1331.9930 0.140057 -400.996221 -400.986958 -400.986014 -401.031049 31.936 -1598.193259 -1607.489178 -1616.972721 -1486.041713 6712 gdb_6713 CC(C)CCCC=O 5.80860 0.668820 0.629110 2.8415 80.28 -0.2475 -0.0186 0.2289 1798.7261 0.197421 -350.229050 -350.218726 -350.217782 -350.265435 35.986 -2028.890337 -2041.964487 -2054.413010 -1884.852548 6713 gdb_6714 CC(C)CCNC=O 4.48990 0.836400 0.758570 3.6950 76.87 -0.2491 0.0345 0.2836 1540.3030 0.187600 -366.301438 -366.291457 -366.290513 -366.337516 35.037 -1925.710287 -1938.110492 -1949.966020 -1787.857227 6714 gdb_6715 CC(C)CCOC=O 5.40268 0.743610 0.706620 4.2827 73.43 -0.2761 0.0105 0.2867 1620.8108 0.174726 -386.173091 -386.163255 -386.162311 -386.209040 33.935 -1857.442328 -1869.044969 -1880.307501 -1726.245884 6715 gdb_6716 CC(C)COCC=O 6.33726 0.735330 0.684360 2.8527 73.17 -0.2565 -0.0273 0.2292 1644.5935 0.172986 -386.145842 -386.135637 -386.134693 -386.182205 34.562 -1840.343335 -1851.714426 -1862.976957 -1709.406680 6716 gdb_6717 CC(C)OCCC=O 6.07435 0.724300 0.676470 2.9733 73.79 -0.2513 -0.0242 0.2272 1663.2954 0.173237 -386.149290 -386.139151 -386.138207 -386.185758 34.532 -1842.506986 -1853.919492 -1865.182024 -1711.636219 6717 gdb_6718 CC(O)CCCC=O 6.30961 0.671520 0.634470 3.4669 73.18 -0.2467 -0.0182 0.2285 1738.8044 0.173915 -386.155870 -386.145835 -386.144891 -386.191879 34.781 -1846.635995 -1858.113762 -1869.376294 -1715.477202 6718 gdb_6719 CC(O)CCNC=O 4.41271 0.897720 0.799700 3.6886 69.10 -0.2487 0.0322 0.2808 1426.7324 0.163952 -402.228349 -402.218602 -402.217658 -402.263866 34.002 -1743.513049 -1754.282358 -1764.951894 -1618.422895 6719 gdb_6720 CC(O)CCOC=N 6.84493 0.715850 0.671340 2.6341 71.36 -0.2580 0.0252 0.2832 1656.9915 0.163216 -402.196441 -402.186539 -402.185595 -402.232860 33.820 -1723.490492 -1734.162537 -1744.832073 -1598.966351 6720 gdb_6721 CC(O)CCOC=O 5.81246 0.746640 0.713390 4.0008 66.35 -0.2744 0.0108 0.2852 1563.7283 0.151217 -422.100121 -422.090597 -422.089653 -422.135726 32.696 -1675.319763 -1685.340454 -1695.416994 -1557.022394 6721 gdb_6722 CC(O)COCC=O 6.58322 0.729710 0.680480 2.3075 65.85 -0.2588 -0.0305 0.2283 1591.9806 0.149447 -422.069408 -422.059452 -422.058508 -422.105535 33.404 -1656.047079 -1665.796687 -1675.873226 -1538.077270 6722 gdb_6723 C[NH+]=CNCC([O-])=O 7.13664 0.779730 0.735900 7.4516 68.28 -0.2332 0.0073 0.2405 1500.8157 0.129664 -417.096560 -417.087563 -417.086619 -417.131619 30.276 -1512.552714 -1521.126369 -1530.016917 -1406.923496 6723 gdb_6724 CC(=O)COC=NC 5.56704 0.947570 0.856190 4.3079 70.28 -0.2406 -0.0270 0.2136 1365.2259 0.138416 -401.008601 -400.999100 -400.998156 -401.043780 31.998 -1605.961821 -1615.108392 -1624.591936 -1494.030531 6724 gdb_6725 CN=COCC(=O)N 5.78466 0.965330 0.860150 4.9727 66.74 -0.2381 0.0091 0.2472 1317.6493 0.128447 -417.079143 -417.069881 -417.068936 -417.114159 31.559 -1501.623389 -1510.030755 -1518.920675 -1395.967189 6725 gdb_6726 NC=[NH+]CCC([O-])=O 4.02345 1.225340 0.982090 8.4577 65.99 -0.2261 0.0118 0.2378 1140.5843 0.130057 -417.071750 -417.063379 -417.062435 -417.105068 29.963 -1496.984215 -1505.950691 -1514.841239 -1390.262505 6726 gdb_6727 CC(C)COC=NC 6.46703 0.744400 0.698680 2.7327 80.85 -0.2455 0.0276 0.2731 1691.0948 0.185874 -366.267864 -366.257560 -366.256616 -366.304176 35.580 -1904.642300 -1916.839820 -1928.695347 -1766.936077 6727 gdb_6728 CN=COCC(C)O 4.96546 0.814930 0.787920 1.7161 72.87 -0.2452 0.0259 0.2712 1514.7629 0.162435 -402.191608 -402.181674 -402.180730 -402.227245 34.361 -1720.457741 -1731.109706 -1741.779241 -1595.442888 6728 gdb_6729 CC(=O)CC#CCO 7.24524 0.713290 0.670550 1.4808 71.02 -0.2421 -0.0139 0.2282 1642.6127 0.126325 -383.720626 -383.710640 -383.709695 -383.758488 32.541 -1574.201708 -1582.156012 -1591.045932 -1470.947612 6729 gdb_6730 CCC#CCC(=O)C 5.46107 0.806770 0.722720 2.2758 77.92 -0.2390 -0.0111 0.2279 1595.3131 0.149980 -347.806250 -347.796026 -347.795082 -347.846095 33.781 -1764.264771 -1773.847461 -1783.924001 -1649.140088 6730 gdb_6731 CCC#CCC(=O)N 5.57130 0.809620 0.727470 3.1693 74.00 -0.2386 0.0297 0.2682 1551.4232 0.139901 -363.876143 -363.866150 -363.865205 -363.914812 33.420 -1659.519087 -1668.357551 -1677.840467 -1550.033826 6731 gdb_6732 C(C#CCO)C(=O)N 6.49660 0.730160 0.694360 2.1294 67.02 -0.2400 0.0261 0.2661 1572.6991 0.116335 -399.790563 -399.780833 -399.779889 -399.828119 32.100 -1469.483633 -1476.709400 -1485.006951 -1372.414894 6732 gdb_6733 [NH3+]CC#CCC([O-])=O 2.77431 0.745050 0.589140 1.7250 72.36 -0.2359 -0.0456 0.1903 1801.5819 0.108739 -399.803754 -399.790444 -399.789500 -399.848588 38.699 -1477.761105 -1482.740389 -1491.037940 -1385.259375 6733 gdb_6734 CC(C)CC#CCO 5.27890 0.708410 0.678970 1.2012 81.13 -0.2412 0.0371 0.2783 1723.5303 0.174199 -348.978111 -348.967712 -348.966768 -349.015422 35.906 -1871.766476 -1883.016457 -1894.278989 -1741.680722 6734 gdb_6735 CC(O)CC#CCO 6.10889 0.697350 0.658740 1.2913 74.09 -0.2397 0.0364 0.2761 1706.0184 0.150538 -384.901756 -384.891557 -384.890613 -384.938657 34.786 -1687.519793 -1697.117543 -1707.194083 -1570.291699 6735 gdb_6736 CCC#CCC(C)C 5.82442 0.702190 0.651950 0.1392 88.43 -0.2392 0.0578 0.2970 1822.6473 0.197989 -313.063280 -313.052726 -313.051782 -313.099980 37.129 -2061.544023 -2074.474473 -2086.922997 -1917.959923 6736 gdb_6737 CCC#CCC(C)O 5.49242 0.708910 0.668430 1.4705 80.70 -0.2400 0.0571 0.2971 1738.7783 0.174456 -348.988615 -348.978301 -348.977356 -349.026170 35.926 -1878.357830 -1889.661150 -1900.923054 -1748.425189 6737 gdb_6738 CCN=CNC(=O)C 5.66659 0.877460 0.770670 1.8634 75.74 -0.2440 -0.0085 0.2355 1483.2045 0.152204 -381.167185 -381.157667 -381.156723 -381.202611 32.697 -1693.203770 -1703.228226 -1713.304765 -1574.689910 6738 gdb_6739 CCN=CNC(=O)N 5.80086 0.888000 0.778070 2.5429 71.79 -0.2392 0.0108 0.2500 1436.2351 0.142014 -397.229904 -397.220840 -397.219896 -397.264029 32.283 -1583.956335 -1593.376500 -1602.860044 -1471.003460 6739 gdb_6740 CCN=COC(=O)C 5.73193 0.918260 0.803230 0.1336 70.14 -0.2548 -0.0150 0.2398 1420.1048 0.139285 -401.038814 -401.029475 -401.028531 -401.073908 31.696 -1624.920750 -1634.168978 -1643.652521 -1512.936122 6740 gdb_6741 CCN=COC(=O)N 5.83991 0.932800 0.812460 1.3891 66.14 -0.2515 0.0107 0.2622 1371.4428 0.128934 -417.105021 -417.095889 -417.094944 -417.139491 31.454 -1517.862067 -1526.351009 -1535.240929 -1411.863247 6741 gdb_6742 CNC=[NH+]CC([O-])=O 7.13565 0.779780 0.735950 7.4515 68.28 -0.2331 0.0073 0.2405 1500.7405 0.129663 -417.096561 -417.087564 -417.086620 -417.131620 30.276 -1512.553341 -1521.126997 -1530.017544 -1406.924124 6742 gdb_6743 CC(=O)CN=COC 5.78399 0.927730 0.833550 2.5671 70.09 -0.2388 -0.0134 0.2254 1382.5982 0.138398 -401.008246 -400.998497 -400.997553 -401.044207 32.108 -1605.739055 -1614.730004 -1624.213548 -1494.298477 6743 gdb_6744 COC=NCC(=O)N 5.75728 0.945950 0.847360 2.0293 66.19 -0.2393 0.0113 0.2506 1329.6145 0.128590 -417.079368 -417.069860 -417.068916 -417.115296 31.541 -1501.764579 -1510.017577 -1518.908125 -1396.680667 6744 gdb_6745 CCN=COC(C)C 4.74217 0.843350 0.795780 2.8140 80.19 -0.2404 0.0331 0.2734 1552.4391 0.185864 -366.270829 -366.260721 -366.259776 -366.306371 35.749 -1906.502864 -1918.823376 -1930.678276 -1768.313459 6745 gdb_6746 CC(C)CN=COC 5.71841 0.779910 0.732570 2.7115 80.48 -0.2468 0.0232 0.2701 1623.2417 0.185914 -366.265115 -366.254779 -366.253834 -366.301283 35.572 -1902.917277 -1915.094717 -1926.949617 -1765.120694 6746 gdb_6747 COC=NCC(C)O 4.77700 0.923370 0.817500 1.9750 72.09 -0.2335 0.0264 0.2599 1430.5375 0.162396 -402.187243 -402.177103 -402.176159 -402.223014 34.558 -1717.718664 -1728.241362 -1738.910898 -1592.787897 6747 gdb_6748 CC(=O)C#CCCO 7.14910 0.666140 0.616340 2.3081 72.70 -0.2546 -0.0459 0.2087 1740.2368 0.127284 -383.727345 -383.717606 -383.716662 -383.763558 32.142 -1578.417941 -1586.527240 -1595.417787 -1474.129083 6748 gdb_6749 CCCC#CC(=O)C 6.89153 0.668500 0.618680 3.5253 80.43 -0.2516 -0.0432 0.2084 1816.3833 0.150648 -347.807328 -347.797322 -347.796378 -347.844207 33.454 -1764.941226 -1774.660713 -1784.737252 -1647.955351 6749 gdb_6750 CCCC#CC(=O)N 7.22217 0.673070 0.622810 3.8941 76.27 -0.2486 -0.0143 0.2343 1770.0135 0.140193 -363.877388 -363.867390 -363.866446 -363.915195 33.247 -1660.300335 -1669.135662 -1678.619205 -1550.274162 6750 gdb_6751 C[NH2+]CC#CC([O-])=O 7.55655 0.684820 0.636380 5.2010 69.08 -0.2453 -0.0401 0.2052 1688.2701 0.117438 -399.784063 -399.774995 -399.774051 -399.819651 30.250 -1465.404825 -1473.046002 -1481.343554 -1367.101148 6751 gdb_6752 CC(=O)C#CCOC 7.37051 0.687760 0.636580 4.3917 74.02 -0.2577 -0.0485 0.2092 1727.9894 0.126607 -383.712587 -383.702864 -383.701920 -383.748852 31.656 -1569.157163 -1577.276502 -1586.167049 -1464.900935 6752 gdb_6753 COCC#CC(=O)N 7.78183 0.691690 0.640370 4.9390 69.84 -0.2562 -0.0197 0.2365 1684.1020 0.116136 -399.782423 -399.772686 -399.771742 -399.819004 31.487 -1464.375710 -1471.597084 -1479.894635 -1366.695149 6753 gdb_6754 C(CO)C#CC(=O)N 7.50477 0.670750 0.620470 2.5183 68.54 -0.2518 -0.0168 0.2351 1693.9304 0.116679 -399.797630 -399.787774 -399.786829 -399.834912 31.994 -1473.918240 -1481.064940 -1489.361864 -1376.677562 6754 gdb_6755 [NH3+]CCC#CC([O-])=O 4.27296 1.168570 0.945650 7.5445 66.43 -0.2619 -0.0248 0.2371 1172.6119 0.118944 -399.792041 -399.783546 -399.782601 -399.825855 29.515 -1470.411092 -1478.411832 -1486.708756 -1370.994213 6755 gdb_6756 CC(C)C#CCCO 5.96890 0.654810 0.612050 1.4475 81.15 -0.2422 0.0592 0.3014 1852.0058 0.174602 -348.983212 -348.972768 -348.971824 -349.020575 35.889 -1874.967399 -1886.189143 -1897.451674 -1744.914276 6756 gdb_6757 CC(O)C#CCCO 6.36195 0.647300 0.609300 0.8631 73.85 -0.2516 0.0407 0.2923 1807.4217 0.150994 -384.905817 -384.895623 -384.894678 -384.942643 34.701 -1690.068107 -1699.668995 -1709.744907 -1572.792950 6757 gdb_6758 CCCC#CC(C)C 5.72677 0.662070 0.615380 0.1753 88.89 -0.2389 0.0623 0.3012 1922.9043 0.198067 -313.062820 -313.052193 -313.051249 -313.099956 37.153 -2061.255368 -2074.140011 -2086.588534 -1917.944863 6758 gdb_6759 CCCC#CC(C)O 6.24414 0.642040 0.612440 1.8286 81.57 -0.2475 0.0424 0.2899 1891.6453 0.174466 -348.985492 -348.975108 -348.974164 -349.022366 35.964 -1876.398120 -1887.657514 -1898.920045 -1746.038145 6759 gdb_6760 CC(C)C#CCOC 5.47150 0.697250 0.657060 0.8781 82.38 -0.2414 0.0402 0.2816 1794.5699 0.174002 -348.970049 -348.959624 -348.958679 -349.007951 35.372 -1866.707498 -1877.941164 -1889.203068 -1736.992603 6760 gdb_6761 COCC#CC(C)O 6.55926 0.666650 0.630140 2.6331 75.16 -0.2519 0.0312 0.2831 1794.8172 0.150400 -384.892061 -384.881897 -384.880953 -384.928702 34.196 -1681.436093 -1691.055806 -1701.132346 -1564.044847 6761 gdb_6762 CCOC=NC(C)C 6.27145 0.722040 0.687510 2.7743 81.76 -0.2450 0.0265 0.2715 1741.1343 0.185699 -366.272706 -366.262401 -366.261457 -366.308916 35.746 -1907.680698 -1919.877591 -1931.733118 -1769.910470 6762 gdb_6763 CC(=O)CCCCO 7.25167 0.641530 0.600260 1.2196 72.53 -0.2428 -0.0082 0.2346 1824.4937 0.173815 -386.163111 -386.152722 -386.151778 -386.200111 35.024 -1851.179788 -1862.435417 -1873.697948 -1720.642856 6763 gdb_6764 CC(=O)COCCO 3.26028 1.455750 1.136020 2.9320 65.78 -0.2403 -0.0378 0.2025 1083.6533 0.151769 -422.077472 -422.068364 -422.067419 -422.112062 32.035 -1661.107312 -1671.389047 -1681.464959 -1542.173021 6764 gdb_6765 CC(=O)NCCCO 5.94420 0.713720 0.690210 2.9941 70.01 -0.2416 0.0375 0.2791 1648.5075 0.163644 -402.231056 -402.220805 -402.219861 -402.268708 34.246 -1745.211716 -1755.664760 -1766.334296 -1621.461293 6765 gdb_6766 CC(=O)OCCCO 7.28262 0.706690 0.654660 1.2169 65.85 -0.2668 0.0183 0.2852 1665.0118 0.151074 -422.110686 -422.100708 -422.099764 -422.147328 32.921 -1681.949396 -1691.685198 -1701.761737 -1564.302753 6766 gdb_6767 CCCCCC(=O)C 6.99289 0.644470 0.603180 2.5125 79.84 -0.2411 -0.0067 0.2343 1899.8104 0.197116 -350.243088 -350.232447 -350.231503 -350.280639 36.322 -2037.699308 -2050.574538 -2063.023061 -1894.393195 6767 gdb_6768 CCCCCC(=O)N 7.14391 0.650030 0.611550 3.3671 76.28 -0.2425 0.0362 0.2788 1842.9776 0.187074 -366.313858 -366.303407 -366.302463 -366.350902 35.934 -1933.503949 -1945.609225 -1957.464752 -1796.257063 6768 gdb_6769 CCCCNC(=O)C 5.64837 0.722570 0.702590 3.4518 77.23 -0.2396 0.0390 0.2786 1704.4600 0.187087 -366.311680 -366.301235 -366.300291 -366.349311 35.527 -1932.137234 -1944.246275 -1956.101803 -1795.258696 6769 gdb_6770 CCCCNC(=O)N 6.56752 0.697350 0.664740 3.5525 73.41 -0.2416 0.0608 0.3024 1724.2652 0.176892 -382.372684 -382.362739 -382.361795 -382.408833 34.962 -1821.813622 -1833.347237 -1844.609769 -1690.382489 6770 gdb_6771 CCCCOC(=O)C 7.02246 0.709610 0.657590 1.9997 73.14 -0.2646 0.0203 0.2849 1737.1595 0.174494 -386.191656 -386.181460 -386.180516 -386.228541 34.198 -1869.092032 -1880.468770 -1891.731302 -1738.482937 6771 gdb_6772 CCCCOC(=O)N 7.40822 0.712630 0.660890 2.4258 69.23 -0.2637 0.0598 0.3235 1694.0018 0.164357 -402.255561 -402.245782 -402.244838 -402.291434 33.762 -1760.588824 -1771.338053 -1782.007588 -1635.722063 6772 gdb_6773 CCC[NH2+]CC([O-])=O 4.85772 0.828760 0.802390 5.3928 68.55 -0.2473 0.0219 0.2692 1478.5416 0.165217 -402.234319 -402.225131 -402.224186 -402.269336 32.216 -1747.259277 -1758.379364 -1769.048272 -1621.855369 6773 gdb_6774 CCCOCC(=O)C 5.79033 0.776270 0.717860 2.9148 72.92 -0.2427 -0.0103 0.2324 1609.1001 0.173343 -386.155547 -386.145264 -386.144320 -386.192925 34.658 -1846.433310 -1857.755455 -1869.017986 -1716.133576 6774 gdb_6775 CCCOCC(=O)N 7.42460 0.721540 0.672330 4.0499 70.05 -0.2450 0.0286 0.2737 1676.3849 0.162959 -402.223806 -402.213673 -402.212729 -402.260531 34.252 -1740.662275 -1751.189366 -1761.858902 -1616.330152 6775 gdb_6776 CC[NH2+]CCC([O-])=O 4.72283 0.954120 0.834860 6.2790 69.30 -0.2471 0.0296 0.2767 1378.2999 0.165585 -402.238384 -402.229439 -402.228495 -402.272697 31.751 -1749.810102 -1761.082673 -1771.752209 -1623.964427 6776 gdb_6777 CCOCCC(=O)C 7.17518 0.703500 0.653660 1.6842 73.41 -0.2459 -0.0112 0.2347 1740.1457 0.173289 -386.161004 -386.150658 -386.149714 -386.197914 34.639 -1849.857626 -1861.140238 -1872.402770 -1719.264218 6777 gdb_6778 CCOCCC(=O)N 7.47448 0.709930 0.659440 2.5774 69.69 -0.2467 0.0323 0.2790 1688.8154 0.162961 -402.232238 -402.221922 -402.220978 -402.269877 34.384 -1745.953431 -1756.365688 -1767.035224 -1622.194851 6778 gdb_6779 C[NH2+]CCCC([O-])=O 3.58374 1.191910 0.949900 6.5550 69.01 -0.2368 0.0358 0.2726 1232.8148 0.165914 -402.234433 -402.225574 -402.224630 -402.268552 31.512 -1747.330813 -1758.657351 -1769.326886 -1621.363402 6779 gdb_6780 CC(=O)CCCOC 7.40837 0.672650 0.628660 3.5344 73.42 -0.2446 -0.0094 0.2352 1784.9540 0.173409 -386.155353 -386.144985 -386.144040 -386.192475 34.508 -1846.311573 -1857.580380 -1868.842284 -1715.851197 6780 gdb_6781 COCCCC(=O)N 7.56077 0.678900 0.637790 4.3099 69.82 -0.2455 0.0340 0.2795 1728.9296 0.163204 -402.226159 -402.215887 -402.214943 -402.263222 34.179 -1742.138804 -1752.578671 -1763.248207 -1618.018779 6781 gdb_6782 CC(=O)NCCOC 4.69160 0.893210 0.793710 3.5852 70.77 -0.2392 0.0392 0.2784 1463.3249 0.163550 -402.226850 -402.216844 -402.215900 -402.263611 33.514 -1742.572413 -1753.179197 -1763.848733 -1618.262880 6782 gdb_6783 COCCNC(=O)N 5.30488 0.867580 0.769370 3.8505 66.79 -0.2407 0.0618 0.3025 1460.3443 0.153342 -418.287970 -418.278458 -418.277514 -418.323415 32.954 -1632.321591 -1642.349185 -1652.425725 -1513.563631 6783 gdb_6784 CC(=O)OCCOC 5.12176 0.880620 0.796470 2.5875 66.44 -0.2601 0.0197 0.2798 1453.8538 0.150715 -422.102771 -422.092958 -422.092014 -422.139335 32.308 -1676.982662 -1686.822003 -1696.898543 -1559.287074 6784 gdb_6785 COCCOC(=O)N 5.53393 0.875830 0.793650 2.6367 62.59 -0.2588 0.0583 0.3171 1424.5088 0.140591 -438.166812 -438.157420 -438.156476 -438.202632 31.831 -1568.564795 -1577.779137 -1587.262680 -1456.779714 6785 gdb_6786 C(CCO)CC(=O)N 7.45046 0.646910 0.607220 2.1901 68.91 -0.2443 0.0347 0.2790 1769.5945 0.163651 -402.234027 -402.223783 -402.222839 -402.270966 34.678 -1747.076045 -1757.533482 -1768.203018 -1622.878209 6786 gdb_6787 C(COCC(=O)N)O 3.61004 1.395410 1.098560 4.3820 62.69 -0.2345 0.0046 0.2391 1075.7801 0.141637 -438.152682 -438.143822 -438.142878 -438.187040 31.354 -1559.698092 -1569.246269 -1578.729813 -1446.995593 6787 gdb_6788 C(CNC(=O)N)CO 6.98445 0.690050 0.654220 2.5595 66.11 -0.2434 0.0596 0.3030 1663.4015 0.153426 -418.292213 -418.282464 -418.281520 -418.328205 33.692 -1634.984112 -1644.862986 -1654.939526 -1516.569399 6788 gdb_6789 C(CO)COC(=O)N 7.69741 0.709570 0.657810 1.2513 61.94 -0.2657 0.0582 0.3239 1622.0677 0.140879 -438.174716 -438.165127 -438.164183 -438.210452 32.507 -1573.524626 -1582.615349 -1592.098892 -1461.686834 6789 gdb_6790 [NH3+]CCCCC([O-])=O 3.23437 1.350670 1.047310 6.9373 68.02 -0.2354 0.0387 0.2741 1139.6621 0.166706 -402.237795 -402.229107 -402.228163 -402.271817 31.467 -1749.440499 -1760.874340 -1771.543876 -1623.412219 6790 gdb_6791 NCC[NH2+]CC([O-])=O 4.88209 0.835680 0.806330 5.2312 64.80 -0.2466 0.0211 0.2676 1434.7554 0.154561 -418.274516 -418.265425 -418.264481 -418.309485 31.691 -1623.879085 -1634.170860 -1644.247400 -1504.822430 6791 gdb_6792 [NH3+]CCOCC([O-])=O 3.37401 1.433960 1.134800 6.4149 61.44 -0.2400 0.0326 0.2726 1053.8814 0.142077 -438.155443 -438.146992 -438.146048 -438.188992 30.242 -1561.430645 -1571.235473 -1580.719016 -1448.220491 6792 gdb_6793 OCC[NH2+]CC([O-])=O 5.73150 0.868670 0.831130 5.8594 61.50 -0.2454 0.0236 0.2690 1352.7002 0.142119 -438.156745 -438.147966 -438.147022 -438.191162 30.669 -1562.247661 -1571.846667 -1581.330210 -1449.582186 6793 gdb_6794 CC(C)CCCCO 5.86789 0.621260 0.584460 1.3816 82.74 -0.2614 0.0810 0.3424 1961.3632 0.221400 -351.414727 -351.403828 -351.402884 -351.451348 38.513 -2145.061705 -2159.552143 -2173.186659 -1987.801047 6794 gdb_6795 CC(C)COCCO 4.48233 0.865970 0.761020 2.1833 76.02 -0.2605 0.0746 0.3351 1548.6626 0.198009 -387.337527 -387.327184 -387.326240 -387.373646 36.430 -1960.284778 -1973.346378 -1985.794901 -1815.824048 6795 gdb_6796 CC(C)OCCCO 5.96965 0.675730 0.633190 2.2754 76.35 -0.2471 0.0788 0.3259 1808.8003 0.197212 -387.335469 -387.324732 -387.323788 -387.372385 37.049 -1958.993364 -1971.807726 -1984.256249 -1815.032759 6796 gdb_6797 CC(O)CCCCO 6.29173 0.624070 0.591000 0.0540 75.61 -0.2612 0.0727 0.3340 1896.3366 0.197986 -387.341625 -387.331063 -387.330119 -387.377718 37.261 -1962.856310 -1975.780485 -1988.229009 -1818.379265 6797 gdb_6798 CC(O)COCCO 3.61500 1.211310 0.975360 2.8149 68.97 -0.2393 0.0634 0.3027 1234.8453 0.175131 -423.262650 -423.252951 -423.252007 -423.298348 34.524 -1776.965553 -1788.653536 -1799.916068 -1645.355581 6798 gdb_6799 CCCCCC(C)C 5.69688 0.624540 0.587560 0.0898 90.06 -0.2959 0.0861 0.3820 2037.3770 0.244806 -315.494718 -315.483612 -315.482668 -315.531516 39.781 -2331.590011 -2347.728287 -2362.548795 -2161.325484 6799 gdb_6800 CCCCCC(C)O 6.09480 0.627340 0.594220 1.3589 82.92 -0.2607 0.0739 0.3346 1972.2504 0.221395 -351.421494 -351.410726 -351.409782 -351.457730 38.531 -2149.308059 -2163.880700 -2177.515216 -1991.805810 6800 gdb_6801 CCCCOC(C)C 5.79142 0.679070 0.636540 0.9504 83.65 -0.2453 0.0880 0.3333 1881.6635 0.220692 -351.416330 -351.405407 -351.404463 -351.453342 38.305 -2146.067602 -2160.542980 -2174.177495 -1989.052300 6801 gdb_6802 CCCOCC(C)C 5.93659 0.701190 0.655750 0.7982 83.56 -0.2487 0.0879 0.3366 1834.1954 0.220905 -351.414863 -351.404003 -351.403059 -351.451352 38.130 -2145.147047 -2159.661957 -2173.296473 -1987.803557 6802 gdb_6803 CCCOCC(C)O 6.16852 0.695610 0.651720 1.7693 76.17 -0.2544 0.0765 0.3309 1780.6561 0.197398 -387.338854 -387.328243 -387.327299 -387.375158 36.959 -1961.117482 -1974.010910 -1986.459433 -1816.772842 6803 gdb_6804 CCOCCC(C)C 5.80517 0.680530 0.635460 0.9170 83.73 -0.2477 0.0839 0.3315 1874.3610 0.220922 -351.412762 -351.401913 -351.400969 -351.449417 38.088 -2143.828650 -2158.350463 -2171.984979 -1986.589328 6804 gdb_6805 CCOCCC(C)O 6.22416 0.682810 0.642850 0.5302 76.53 -0.2464 0.0721 0.3186 1811.6047 0.197373 -387.339771 -387.329188 -387.328244 -387.376166 36.907 -1961.692908 -1974.603906 -1987.052429 -1817.405371 6805 gdb_6806 CC(C)CCCOC 5.98070 0.651240 0.611200 0.9388 83.52 -0.2496 0.0843 0.3339 1919.5747 0.221086 -351.407679 -351.396826 -351.395882 -351.444251 37.980 -2140.639022 -2155.158325 -2168.792841 -1983.347616 6806 gdb_6807 COCCCC(C)O 6.42249 0.654170 0.618150 2.3805 76.42 -0.2496 0.0715 0.3211 1856.0025 0.197593 -387.334199 -387.323661 -387.322717 -387.370339 36.750 -1958.196428 -1971.135663 -1983.584187 -1813.748876 6807 gdb_6808 CC(C)OCCOC 6.10256 0.710060 0.662760 0.2039 76.91 -0.2479 0.0831 0.3311 1768.2593 0.196983 -387.327737 -387.317059 -387.316115 -387.364484 36.522 -1954.141465 -1966.992849 -1979.441372 -1810.074811 6808 gdb_6809 CC1(C)CCC1C#C 2.89115 1.688400 1.414090 0.7184 80.97 -0.2514 0.0482 0.2996 1001.1946 0.175154 -311.837301 -311.828423 -311.827479 -311.870023 34.162 -1920.082786 -1932.287836 -1943.550368 -1787.373418 6809 gdb_6810 CC1(C)CCC1C#N 2.89644 1.709400 1.428950 4.1302 75.53 -0.2977 0.0279 0.3256 973.6661 0.165030 -327.946306 -327.937803 -327.936859 -327.978863 31.999 -1839.880233 -1851.431419 -1862.100955 -1713.444700 6810 gdb_6811 CC1(C)CNC1C#N 2.96685 1.722910 1.443880 4.6068 72.08 -0.2500 0.0149 0.2649 951.2765 0.153685 -343.982470 -343.974090 -343.973146 -344.014918 31.213 -1713.969297 -1724.708486 -1734.785026 -1593.842740 6811 gdb_6812 CC1(C)COC1C#C 3.02447 1.717650 1.436700 1.9818 73.68 -0.2500 0.0205 0.2705 959.1716 0.151203 -347.754696 -347.745961 -347.745017 -347.787920 32.347 -1731.914172 -1742.431223 -1752.507763 -1612.634752 6812 gdb_6813 CC1(C)COC1C#N 3.07573 1.749660 1.444520 4.4165 68.18 -0.2780 0.0002 0.2782 930.4054 0.140910 -363.860668 -363.852265 -363.851320 -363.893887 30.329 -1649.808385 -1659.644588 -1669.127504 -1536.903200 6813 gdb_6814 CC1(C)OCC1C#C 3.13846 1.670630 1.431230 1.1603 73.55 -0.2477 0.0380 0.2858 960.5289 0.151062 -347.762881 -347.754137 -347.753192 -347.795804 32.608 -1737.050334 -1747.561737 -1757.637649 -1617.582033 6814 gdb_6815 CC1(C)OCC1C#N 3.14395 1.693630 1.447260 2.8588 68.38 -0.2657 0.0163 0.2819 932.5865 0.140836 -363.870128 -363.861755 -363.860811 -363.902879 30.492 -1655.744620 -1665.599649 -1675.083192 -1542.545761 6815 gdb_6816 CC1(N)CNC1C#N 3.00140 1.746340 1.453400 5.4837 68.92 -0.2475 0.0170 0.2645 925.8132 0.142713 -360.028268 -360.020034 -360.019090 -360.060499 30.879 -1594.103783 -1604.045408 -1613.528952 -1480.218430 6816 gdb_6817 CC1(N)COC1C#N 3.05211 1.766010 1.463700 5.2486 65.11 -0.2595 -0.0007 0.2588 906.3042 0.129906 -379.906030 -379.897811 -379.896867 -379.938604 30.020 -1529.669277 -1538.731762 -1547.622309 -1422.736723 6817 gdb_6818 CC1(O)CCC1C#C 2.96162 1.717360 1.430120 1.6927 73.90 -0.2505 0.0488 0.2993 956.1897 0.151352 -347.765928 -347.757237 -347.756293 -347.798498 33.127 -1738.962353 -1749.507015 -1759.583554 -1619.272542 6818 gdb_6819 CC1(O)CCC1C#N 2.96230 1.741450 1.446630 4.4082 68.60 -0.2763 0.0279 0.3042 928.3930 0.141108 -363.874681 -363.866298 -363.865354 -363.907211 31.018 -1658.601668 -1668.450422 -1677.933966 -1545.264130 6819 gdb_6820 CC1(O)CNC1C#N 3.07670 1.734570 1.443280 3.4452 65.34 -0.2551 0.0120 0.2671 910.0330 0.129998 -379.911012 -379.902907 -379.901963 -379.943203 30.066 -1532.795527 -1541.929548 -1550.820095 -1425.622637 6820 gdb_6821 CC1(O)COC1C#C 3.12566 1.731420 1.436410 2.5216 66.83 -0.2480 0.0169 0.2648 917.6823 0.127526 -383.682268 -383.673843 -383.672899 -383.714866 31.249 -1550.131718 -1559.065563 -1567.956111 -1443.574414 6821 gdb_6822 CC1(O)COC1C#N 3.13280 1.756330 1.451180 3.7986 61.61 -0.2756 -0.0054 0.2702 890.5595 0.117197 -399.787747 -399.779678 -399.778734 -399.820205 29.204 -1467.716568 -1475.984627 -1484.282178 -1367.448788 6822 gdb_6823 CC1(C)CCC1C=O 2.77741 1.620400 1.372970 2.8847 75.64 -0.2421 -0.0240 0.2181 1018.8287 0.175267 -349.012657 -349.003821 -349.002877 -349.046102 32.879 -1893.444402 -1905.675180 -1916.937711 -1760.932699 6823 gdb_6824 CC1(CCN1C=O)C 3.11573 1.588470 1.385460 4.3892 73.28 -0.2366 0.0321 0.2686 997.3978 0.164295 -365.086298 -365.077466 -365.076522 -365.120109 31.864 -1791.050621 -1802.394728 -1813.064264 -1665.145960 6824 gdb_6825 CC1(C)COC1C=O 3.18503 1.704660 1.455280 3.7600 68.23 -0.2426 -0.0288 0.2138 941.6820 0.151254 -384.930666 -384.922037 -384.921093 -384.964109 31.038 -1705.661078 -1716.244018 -1726.320557 -1586.263058 6825 gdb_6826 CC1(C)OCC1C=O 3.00910 1.597900 1.386130 1.2335 68.42 -0.2523 -0.0342 0.2181 979.1119 0.151030 -384.938094 -384.929328 -384.928384 -384.972108 31.394 -1710.322215 -1720.819186 -1730.895725 -1591.282503 6826 gdb_6827 CC1(O)CCC1C=O 2.75726 1.861900 1.463320 1.6468 68.09 -0.2464 -0.0266 0.2198 930.1078 0.151381 -384.942583 -384.933998 -384.933054 -384.975647 31.744 -1713.139103 -1723.749653 -1733.826192 -1593.503257 6827 gdb_6828 CC1(O)CNC1C=O 2.84403 1.791170 1.445950 1.7602 65.16 -0.2371 -0.0290 0.2081 923.3961 0.140191 -400.982214 -400.973743 -400.972799 -401.015287 30.961 -1589.403741 -1599.196646 -1608.680190 -1476.150917 6828 gdb_6829 CC1(O)COC1C=O 3.18864 1.705380 1.473800 4.0118 61.61 -0.2467 -0.0314 0.2153 901.7877 0.127241 -420.857509 -420.849005 -420.848061 -420.890734 30.118 -1523.421170 -1532.304814 -1541.195362 -1417.001291 6829 gdb_6830 CC1(COC1=NC)C 3.26238 1.537560 1.375280 1.9874 74.51 -0.2459 0.0364 0.2824 1028.9754 0.163745 -365.068235 -365.059022 -365.058078 -365.102105 32.635 -1779.715925 -1790.820952 -1801.490488 -1653.848288 6830 gdb_6831 CN=C1OCC1(C)O 3.38104 1.553690 1.378210 0.9988 67.36 -0.2524 0.0230 0.2754 987.0951 0.139950 -400.992923 -400.983894 -400.982950 -401.026697 31.565 -1596.123735 -1605.566490 -1615.050034 -1483.310794 6831 gdb_6832 CC1(C)CCC1CO 2.99509 1.413950 1.258430 1.3399 78.05 -0.2598 0.0766 0.3364 1109.5295 0.199066 -350.197246 -350.187882 -350.186938 -350.230704 35.399 -2008.933040 -2022.609599 -2035.058123 -1863.058533 6832 gdb_6833 CC1(C)COC1CO 3.30813 1.457110 1.289990 2.7007 70.56 -0.2459 0.0628 0.3086 1050.5709 0.175795 -386.123187 -386.114201 -386.113257 -386.156619 33.266 -1826.127119 -1838.263143 -1849.525674 -1693.351234 6833 gdb_6834 CC1(C)OCC1CO 3.24151 1.411130 1.274350 2.3791 70.78 -0.2389 0.0690 0.3079 1066.5314 0.174877 -386.124473 -386.115098 -386.114154 -386.158921 33.914 -1826.934095 -1838.826018 -1850.088550 -1694.795760 6834 gdb_6835 CC1(O)CCC1CO 3.06609 1.437680 1.269600 2.1735 71.09 -0.2520 0.0732 0.3252 1062.2500 0.175339 -386.126390 -386.117245 -386.116301 -386.159686 34.325 -1828.137030 -1840.173280 -1851.435812 -1695.275804 6835 gdb_6836 CC1(O)COC1CO 3.33035 1.454660 1.299450 3.5367 63.85 -0.2482 0.0540 0.3023 1012.0662 0.151945 -422.049506 -422.040684 -422.039740 -422.083009 32.270 -1643.558395 -1654.019598 -1664.096137 -1523.942002 6836 gdb_6837 CCC1CCC1(C)C 2.95029 1.400020 1.246860 0.0838 85.13 -0.2751 0.0811 0.3562 1166.8771 0.222531 -314.277387 -314.267825 -314.266881 -314.310941 36.658 -2195.555472 -2210.885517 -2224.520033 -2036.626268 6837 gdb_6838 CCC1CCC1(C)O 3.01471 1.422920 1.257760 1.2682 78.14 -0.2505 0.0763 0.3268 1119.8219 0.198832 -350.206833 -350.197495 -350.196551 -350.240206 35.574 -2014.948969 -2028.641843 -2041.090367 -1869.021124 6838 gdb_6839 CCC1COC1(C)C 3.17352 1.391880 1.260920 1.7721 77.76 -0.2380 0.0795 0.3175 1126.3272 0.198354 -350.204559 -350.195027 -350.194083 -350.238635 35.194 -2013.522014 -2027.093151 -2039.541674 -1868.035307 6839 gdb_6840 CCC1OCC1(C)C 3.15620 1.419970 1.280230 1.6929 78.21 -0.2395 0.0779 0.3174 1117.4602 0.198587 -350.201683 -350.192184 -350.191240 -350.235803 34.992 -2011.717298 -2025.309143 -2037.757666 -1866.258202 6840 gdb_6841 CCC1OCC1(C)O 3.22365 1.440480 1.289700 2.3091 71.32 -0.2421 0.0658 0.3078 1071.2425 0.174867 -386.128971 -386.119737 -386.118793 -386.162682 33.927 -1829.756631 -1841.737032 -1852.999564 -1697.155821 6841 gdb_6842 COC1CCC1(C)C 2.98514 1.531810 1.341660 0.9447 78.70 -0.2429 0.0860 0.3288 1078.8931 0.198440 -350.195464 -350.186016 -350.185072 -350.229117 35.132 -2007.814819 -2021.438667 -2033.887191 -1862.062676 6842 gdb_6843 COC1CCC1(C)O 3.05101 1.555490 1.353330 1.0670 71.69 -0.2441 0.0794 0.3235 1033.4786 0.174726 -386.123944 -386.114712 -386.113768 -386.157453 34.069 -1826.602143 -1838.583800 -1849.846331 -1693.874577 6843 gdb_6844 COC1COC1(C)C 3.21834 1.521170 1.356140 1.9768 71.54 -0.2421 0.0774 0.3195 1038.9334 0.174325 -386.120540 -386.111202 -386.110258 -386.154498 33.607 -1824.466102 -1836.381243 -1847.643775 -1692.020288 6844 gdb_6845 CC1(CC=CCO1)C 3.22098 1.890080 1.638670 1.0937 75.75 -0.2402 0.0266 0.2667 908.8843 0.176874 -349.021378 -349.013320 -349.012376 -349.052980 31.816 -1898.916908 -1911.635887 -1922.898419 -1765.248705 6845 gdb_6846 CC1(CCC=CC1)C 3.12035 1.784100 1.545690 0.1441 82.47 -0.2352 0.0332 0.2684 969.7418 0.201366 -313.099736 -313.091536 -313.090592 -313.131387 33.036 -2084.420491 -2098.828097 -2111.276621 -1937.668098 6846 gdb_6847 CC1(CCN=CO1)C 3.33686 1.872200 1.652340 2.3900 71.47 -0.2432 0.0333 0.2765 888.1734 0.166018 -365.092258 -365.084349 -365.083404 -365.123972 30.575 -1794.790574 -1806.713873 -1817.382781 -1667.570027 6847 gdb_6848 CC1(CN=COC1)C 3.31282 1.867640 1.646760 2.1422 70.87 -0.2442 0.0271 0.2713 886.3537 0.166322 -365.085086 -365.077147 -365.076203 -365.116762 30.428 -1790.290080 -1802.194553 -1812.864088 -1663.045687 6848 gdb_6849 CC1(O)CCC=CC1 3.25444 1.840980 1.562100 1.2336 75.69 -0.2343 0.0345 0.2688 924.7099 0.177420 -349.029265 -349.021193 -349.020249 -349.060888 32.084 -1903.866071 -1916.576266 -1927.838797 -1770.211047 6849 gdb_6850 CC1(O)COC=NC1 3.45752 1.922760 1.661080 3.2359 64.32 -0.2446 0.0281 0.2727 843.8949 0.142443 -401.011472 -401.003742 -401.002798 -401.043005 29.347 -1607.763399 -1618.021289 -1627.504832 -1493.544211 6850 gdb_6851 CC1(CCCC=C1)C 3.14572 1.712700 1.500350 0.2377 83.58 -0.2357 0.0320 0.2677 994.7950 0.201514 -313.099667 -313.091434 -313.090490 -313.131493 33.025 -2084.377193 -2098.764091 -2111.212615 -1937.734614 6851 gdb_6852 CC1(CCOC=N1)C 3.36183 1.811320 1.607480 1.9763 72.00 -0.2439 0.0302 0.2741 903.1208 0.166318 -365.088225 -365.080374 -365.079430 -365.119887 30.447 -1792.259830 -1804.219524 -1814.889060 -1665.006653 6852 gdb_6853 CC1(COCC=C1)C 3.27474 1.786300 1.572880 1.1506 76.64 -0.2431 0.0232 0.2663 934.0840 0.177305 -349.017011 -349.008952 -349.008008 -349.048721 31.557 -1896.176576 -1908.894928 -1920.157460 -1762.576145 6853 gdb_6854 CC1(C=CCCO1)C 3.25081 1.812820 1.595150 1.0541 76.86 -0.2419 0.0244 0.2663 931.7382 0.177117 -349.022119 -349.014048 -349.013104 -349.053862 31.779 -1899.381892 -1912.092714 -1923.355246 -1765.802168 6854 gdb_6855 CC1(O)CCCC=C1 3.25755 1.765680 1.521280 1.2370 76.58 -0.2437 0.0162 0.2599 946.0208 0.177383 -349.028803 -349.020581 -349.019637 -349.060783 32.206 -1903.576162 -1916.192230 -1927.454762 -1770.145158 6855 gdb_6856 CC1(O)COCC=C1 3.43347 1.830570 1.587750 1.8576 69.29 -0.2422 0.0115 0.2537 887.0769 0.153879 -384.946266 -384.938535 -384.937591 -384.977752 30.212 -1715.450219 -1726.596661 -1736.673201 -1594.824164 6856 gdb_6857 CC1(CCCCC1)C 2.97880 1.673510 1.471290 0.0940 84.25 -0.2845 0.0757 0.3602 1034.7208 0.225190 -314.307197 -314.298688 -314.297743 -314.339138 34.553 -2214.261515 -2230.252327 -2243.886215 -2054.320139 6857 gdb_6858 CC1(CCCCO1)C 3.07483 1.765970 1.557280 1.2091 77.61 -0.2401 0.0793 0.3194 972.7054 0.201118 -350.229970 -350.221674 -350.220730 -350.261781 33.187 -2029.467645 -2043.814383 -2056.262907 -1882.559630 6858 gdb_6859 CC1(CCCOC1)C 3.08822 1.742330 1.539740 1.2611 77.44 -0.2420 0.0771 0.3191 974.3609 0.201471 -350.225965 -350.217740 -350.216795 -350.257694 32.858 -2026.954471 -2041.345763 -2053.793659 -1879.995001 6859 gdb_6860 CC1(CCOCC1)C 3.14653 1.683050 1.506510 1.2864 77.43 -0.2425 0.0756 0.3180 984.4191 0.201370 -350.224315 -350.216074 -350.215130 -350.256085 32.914 -2025.919082 -2040.300333 -2052.748856 -1878.985339 6860 gdb_6861 CC1(CCOCO1)C 3.25319 1.778900 1.598890 1.8714 70.35 -0.2579 0.0785 0.3364 922.7884 0.177503 -386.153098 -386.145112 -386.144168 -386.184711 31.394 -1844.896540 -1857.660073 -1868.922605 -1710.979217 6861 gdb_6862 CC1(COCCO1)C 3.18865 1.834260 1.627290 0.1170 70.85 -0.2320 0.0852 0.3171 914.8035 0.177266 -386.146900 -386.138858 -386.137914 -386.178544 31.541 -1841.007240 -1853.735632 -1864.998164 -1707.109369 6862 gdb_6863 CC1(COCOC1)C 3.20985 1.807230 1.608610 1.7368 70.16 -0.2554 0.0764 0.3318 916.9280 0.177818 -386.150430 -386.142459 -386.141515 -386.182035 31.100 -1843.222346 -1855.995292 -1867.257824 -1709.300003 6863 gdb_6864 CC1(OCCCO1)C 3.17646 1.870930 1.655570 1.5433 70.63 -0.2532 0.0838 0.3371 910.3541 0.177081 -386.156675 -386.148605 -386.147660 -386.188367 31.713 -1847.141140 -1859.851962 -1871.113866 -1713.273390 6864 gdb_6865 CC1(CCCCC1)O 3.10309 1.735540 1.498470 1.2452 77.43 -0.2581 0.0654 0.3235 983.2754 0.201470 -350.238880 -350.230581 -350.229637 -350.270650 33.477 -2035.058750 -2049.403606 -2061.852129 -1888.125008 6865 gdb_6866 CC1(O)CCCOC1 3.23975 1.809760 1.566360 1.7875 70.32 -0.2449 0.0763 0.3213 921.9499 0.178111 -386.157370 -386.149493 -386.148549 -386.188849 31.452 -1847.577259 -1860.409190 -1871.671722 -1713.575849 6866 gdb_6867 CC1(CCOCC1)O 3.28322 1.746850 1.535840 1.9773 70.58 -0.2398 0.0625 0.3023 932.7515 0.177734 -386.155699 -386.147691 -386.146747 -386.187271 31.806 -1846.528691 -1859.278419 -1870.540951 -1712.585640 6867 gdb_6868 CC1(COCOC1)O 3.37516 1.865680 1.627040 1.9858 63.10 -0.2475 0.0793 0.3268 868.7414 0.154273 -422.080975 -422.073285 -422.072340 -422.112378 29.866 -1663.305476 -1674.477019 -1684.552931 -1542.371314 6868 gdb_6869 CC1(C)C(O)C1C#C 2.94594 1.638560 1.457600 1.0967 75.16 -0.2420 0.0386 0.2806 971.1150 0.150202 -347.762396 -347.753033 -347.752089 -347.795640 34.587 -1736.745992 -1746.868967 -1756.945506 -1617.479121 6869 gdb_6870 CC1(C)C(O)C1C#N 2.88187 1.667730 1.463890 3.9875 69.82 -0.2690 0.0265 0.2955 949.4949 0.140085 -363.870037 -363.861112 -363.860168 -363.902996 32.429 -1655.687517 -1665.196160 -1674.679704 -1542.619180 6870 gdb_6871 CC1(N)C(N)C1C#N 2.83655 1.693050 1.465220 4.4134 69.39 -0.2401 0.0256 0.2657 940.6123 0.141922 -360.034498 -360.025504 -360.024560 -360.067514 32.900 -1598.013164 -1607.477883 -1616.961426 -1484.620406 6871 gdb_6872 CC1(N)C(O)C1C#N 2.91004 1.683820 1.475960 3.7470 66.26 -0.2557 0.0259 0.2816 922.6749 0.129295 -379.915369 -379.906631 -379.905687 -379.948115 31.937 -1535.529583 -1544.266391 -1553.156939 -1428.704961 6872 gdb_6873 CC1(O)C(N)C1C#N 2.83228 1.691340 1.457870 2.4381 66.41 -0.2415 0.0275 0.2690 925.8136 0.129045 -379.915262 -379.906433 -379.905488 -379.948160 32.211 -1535.462440 -1544.142144 -1553.032064 -1428.733199 6873 gdb_6874 CC1(O)C(O)C1C#C 2.96690 1.662630 1.469580 0.3501 67.65 -0.2403 0.0347 0.2750 926.3193 0.126525 -383.686279 -383.677234 -383.676290 -383.719201 33.412 -1552.648656 -1561.193446 -1570.083994 -1446.294666 6874 gdb_6875 CC1(O)C(O)C1C#N 2.90332 1.695100 1.478510 3.9152 62.52 -0.2735 0.0214 0.2949 904.1200 0.116293 -399.793395 -399.784757 -399.783813 -399.826089 31.296 -1471.260739 -1479.171745 -1487.469296 -1371.141050 6875 gdb_6876 CC1C(C#C)C1(C)C 2.68826 1.648410 1.406530 0.8957 82.32 -0.2350 0.0516 0.2866 1029.0143 0.174009 -311.838125 -311.828549 -311.827605 -311.871483 35.832 -1920.599854 -1932.366902 -1943.629434 -1788.289581 6876 gdb_6877 CC1C(C#C)C1(C)O 2.73909 1.659810 1.413140 0.8499 75.03 -0.2292 0.0499 0.2791 984.9122 0.150386 -347.763714 -347.754484 -347.753540 -347.796722 34.634 -1737.573049 -1747.779482 -1757.856022 -1618.158086 6877 gdb_6878 CC1C(C#N)C1(C)C 2.69734 1.672150 1.425450 4.2762 76.69 -0.2758 0.0335 0.3093 1000.1125 0.163900 -327.947219 -327.938038 -327.937094 -327.980383 33.623 -1840.453149 -1851.578884 -1862.248419 -1714.398514 6878 gdb_6879 CC1C(C#N)C1(C)O 2.74995 1.683880 1.432520 3.2675 69.65 -0.2618 0.0313 0.2931 955.9733 0.140204 -363.872466 -363.863632 -363.862688 -363.905295 32.429 -1657.211736 -1666.777483 -1676.261027 -1544.061823 6879 gdb_6880 CN1C(C#C)C1(C)C 2.91075 1.647280 1.451530 1.0407 79.14 -0.2196 0.0362 0.2557 992.0557 0.161925 -327.870932 -327.861469 -327.860525 -327.904183 35.067 -1792.582370 -1803.531147 -1814.200683 -1666.582328 6880 gdb_6881 CN1C(C#N)C1(C)C 2.91426 1.674670 1.472570 3.3263 73.57 -0.2444 0.0156 0.2600 963.0061 0.151786 -343.978141 -343.969080 -343.968136 -344.011154 32.909 -1711.252811 -1721.564666 -1731.641206 -1591.480796 6881 gdb_6882 CC1(C)C(O)C1C=O 2.63774 1.572880 1.324620 2.8827 70.41 -0.2397 -0.0179 0.2219 1023.1601 0.150918 -384.938592 -384.929504 -384.928560 -384.971850 33.176 -1710.634715 -1720.929627 -1731.006167 -1591.120606 6882 gdb_6883 CC1(O)C(O)C1C=O 2.67832 1.592590 1.335300 3.6072 63.11 -0.2423 -0.0221 0.2202 977.9841 0.126956 -420.861814 -420.852977 -420.852033 -420.894887 32.099 -1526.122596 -1534.797280 -1543.687828 -1419.607336 6883 gdb_6884 CC1C(C=O)C1(C)C 2.49761 1.560780 1.290910 3.5135 77.47 -0.2395 -0.0151 0.2243 1078.8653 0.174334 -349.014666 -349.005205 -349.004261 -349.048302 34.571 -1894.705067 -1906.543652 -1917.806183 -1762.313218 6884 gdb_6885 CC1C(C=O)C1(C)O 2.55392 1.570450 1.297340 2.8170 70.65 -0.2406 -0.0177 0.2229 1034.0570 0.150716 -384.940114 -384.931040 -384.930096 -384.973332 33.329 -1711.589783 -1721.893481 -1731.970021 -1592.050574 6885 gdb_6886 CC1N(C=O)C1(C)C 2.91803 1.612520 1.406670 3.7819 73.70 -0.2437 0.0112 0.2550 1003.6671 0.162882 -365.073016 -365.063746 -365.062802 -365.106340 33.539 -1782.716046 -1793.785305 -1804.454840 -1656.505788 6886 gdb_6887 CN1C(C=O)C1(C)C 2.86438 1.713430 1.557420 1.7442 74.56 -0.2280 -0.0332 0.1947 953.8287 0.162589 -365.049130 -365.039954 -365.039010 -365.082085 33.599 -1767.727366 -1778.855611 -1789.525146 -1641.285558 6887 gdb_6888 CC1(C)C(O)C1CO 3.16222 1.448170 1.348740 2.5009 71.42 -0.2421 0.0578 0.3000 1042.3391 0.175698 -386.123265 -386.114084 -386.113140 -386.156322 34.727 -1826.176064 -1838.189724 -1849.452256 -1693.164864 6888 gdb_6889 CC1(O)C(O)C1CO 3.20076 1.465030 1.355580 1.1825 64.13 -0.2359 0.0559 0.2918 995.5860 0.151767 -422.048248 -422.039263 -422.038319 -422.081183 33.722 -1642.768989 -1653.127907 -1663.204447 -1522.796171 6889 gdb_6890 CC1C(CO)C1(C)C 2.70569 1.409610 1.242850 1.7849 78.56 -0.2511 0.0680 0.3191 1137.0534 0.198258 -350.195997 -350.185967 -350.185023 -350.230187 36.991 -2008.149282 -2021.407919 -2033.856443 -1862.734111 6890 gdb_6891 CC1C(CO)C1(C)O 2.81570 1.426350 1.263960 1.3281 71.51 -0.2408 0.0718 0.3125 1081.9697 0.174357 -386.120883 -386.111039 -386.110095 -386.155042 35.941 -1824.681338 -1836.278959 -1847.541491 -1692.361653 6891 gdb_6892 CCC1C(C)C1(C)C 2.65787 1.399470 1.234380 0.0725 86.00 -0.2495 0.0804 0.3299 1193.9370 0.221423 -314.274749 -314.264422 -314.263478 -314.309185 38.364 -2193.900103 -2208.750104 -2222.384619 -2035.524362 6892 gdb_6893 CCC1C(C)C1(C)O 2.68793 1.417510 1.239820 1.3739 78.69 -0.2377 0.0751 0.3128 1147.4417 0.197632 -350.200372 -350.190300 -350.189355 -350.234609 37.277 -2010.894634 -2024.126916 -2036.574812 -1865.508956 6893 gdb_6894 CCC1C(O)C1(C)C 2.80559 1.410130 1.263800 1.2371 78.88 -0.2420 0.0627 0.3047 1140.8482 0.197829 -350.199462 -350.189403 -350.188459 -350.233763 37.081 -2010.323600 -2023.564040 -2036.012564 -1864.978083 6894 gdb_6895 CCC1C(O)C1(C)O 2.86948 1.429110 1.277220 2.1129 71.62 -0.2296 0.0654 0.2950 1090.0955 0.174191 -386.124091 -386.114337 -386.113393 -386.158091 35.922 -1826.694387 -1838.348484 -1849.611015 -1694.274928 6895 gdb_6896 CCC1N(C)C1(C)C 2.88552 1.404410 1.275660 1.2599 82.79 -0.2099 0.0794 0.2893 1152.9877 0.209228 -330.309317 -330.299034 -330.298089 -330.343807 37.715 -2066.987663 -2080.976094 -2094.016986 -1915.023181 6896 gdb_6897 CCN1C(C)C1(C)C 2.26729 1.737480 1.334400 1.2011 82.84 -0.2099 0.0791 0.2890 1112.6069 0.209285 -330.312389 -330.302164 -330.301220 -330.346812 37.700 -2068.915371 -2082.940197 -2095.981716 -1916.908846 6897 gdb_6898 CN1C(CO)C1(C)C 3.00653 1.418200 1.301070 1.3688 75.70 -0.2160 0.0722 0.2882 1088.7171 0.185948 -366.229742 -366.219710 -366.218766 -366.264089 36.344 -1880.720402 -1893.088604 -1904.944132 -1741.781124 6898 gdb_6899 COC1C(C)C1(C)C 2.76963 1.520620 1.340810 0.9749 79.39 -0.2326 0.0826 0.3152 1098.1422 0.197364 -350.190229 -350.180095 -350.179151 -350.224456 36.737 -2004.529810 -2017.723187 -2030.171710 -1859.137857 6899 gdb_6900 COC1C(C)C1(C)O 2.82729 1.527790 1.345170 1.1117 72.07 -0.2320 0.0803 0.3123 1053.2371 0.173669 -386.115138 -386.105321 -386.104377 -386.149041 35.596 -1821.076299 -1832.690863 -1843.953394 -1688.595971 6900 gdb_6901 COC1C(O)C1(C)C 2.45777 1.762020 1.412320 2.4117 71.58 -0.2272 0.0741 0.3012 1019.5497 0.174024 -386.113662 -386.103919 -386.102975 -386.147478 35.307 -1820.150095 -1831.811095 -1843.073627 -1687.615174 6901 gdb_6902 COC1C(O)C1(C)O 2.96540 1.537020 1.376610 0.8356 64.80 -0.2222 0.0658 0.2879 1004.3263 0.150210 -422.036312 -422.026834 -422.025890 -422.070104 34.159 -1635.279041 -1645.328598 -1655.405138 -1515.843998 6902 gdb_6903 CC#CC1CC1(C)C 4.50493 1.010540 0.944410 0.2327 86.26 -0.2229 0.0573 0.2803 1343.7332 0.174514 -311.847603 -311.837768 -311.836824 -311.883189 35.119 -1926.547384 -1938.151908 -1949.414439 -1795.635201 6903 gdb_6904 CC#CC1CC1(C)O 4.62683 1.014800 0.946390 1.5055 78.63 -0.2272 0.0540 0.2812 1294.0568 0.150688 -347.771752 -347.762179 -347.761235 -347.806865 34.055 -1742.616966 -1752.608164 -1762.684704 -1624.522910 6904 gdb_6905 CC#CC1NC1(C)C 4.72178 1.004400 0.937200 1.3718 82.72 -0.2283 0.0461 0.2743 1333.5213 0.163079 -327.889086 -327.879386 -327.878442 -327.924449 34.292 -1803.974168 -1814.774226 -1825.443761 -1679.299425 6905 gdb_6906 CC#CC1OC1(C)C 4.96583 1.005430 0.935290 1.9899 78.75 -0.2413 0.0315 0.2728 1317.3067 0.150091 -347.774231 -347.764534 -347.763590 -347.809716 33.722 -1744.172561 -1754.085948 -1764.162487 -1626.311938 6906 gdb_6907 CC1(C)CC1CC#C 4.67267 1.055820 0.985810 0.8686 81.70 -0.2528 0.0579 0.3106 1261.9315 0.174418 -311.831488 -311.822121 -311.821176 -311.865297 35.053 -1916.435076 -1928.333274 -1939.595178 -1784.407810 6907 gdb_6908 CC1(C)CC1CC#N 4.69810 1.059520 0.990230 4.2929 76.54 -0.2802 0.0382 0.3184 1230.4852 0.164241 -327.940680 -327.931697 -327.930753 -327.974318 32.912 -1836.349868 -1847.599849 -1858.269385 -1710.592672 6908 gdb_6909 CC1(CN1CC#C)C 4.07586 1.363170 1.249880 0.9192 77.70 -0.2256 0.0400 0.2656 1055.3957 0.162512 -327.864510 -327.855358 -327.854414 -327.897702 34.212 -1788.552507 -1799.696440 -1810.365975 -1662.515442 6909 gdb_6910 CC1(CN1CC#N)C 4.79506 1.117540 1.043070 4.8364 73.53 -0.2483 0.0272 0.2755 1170.9432 0.152057 -343.972410 -343.963538 -343.962594 -344.005944 32.155 -1707.656557 -1718.087012 -1728.163551 -1588.211474 6910 gdb_6911 CC1(C)NC1CC#C 4.86021 1.065920 0.987560 1.8430 78.35 -0.2399 0.0582 0.2981 1241.7256 0.162995 -327.876771 -327.867498 -327.866554 -327.910611 34.277 -1796.246395 -1807.314399 -1817.983934 -1670.615956 6911 gdb_6912 CC1(C)NC1CC#N 4.89426 1.069840 0.991760 4.8329 73.22 -0.2584 0.0379 0.2963 1210.4532 0.152796 -343.985722 -343.976831 -343.975887 -344.019402 32.143 -1716.009957 -1726.428489 -1736.505028 -1596.656490 6912 gdb_6913 CC1(C)OC1CC#C 5.04512 1.079560 0.996700 2.1141 74.60 -0.2563 0.0520 0.3083 1218.3238 0.149928 -347.761524 -347.752225 -347.751281 -347.795602 33.718 -1736.198804 -1746.361940 -1756.438479 -1617.455276 6913 gdb_6914 CC1(C)OC1CC#N 5.08315 1.081920 0.999920 5.2183 69.52 -0.2785 0.0307 0.3091 1188.5693 0.139680 -363.869283 -363.860349 -363.859404 -363.903273 31.611 -1655.214375 -1664.717371 -1674.200287 -1542.793000 6914 gdb_6915 CC1(O)CC1CC#C 4.85098 1.060270 0.992800 1.6902 74.32 -0.2501 0.0538 0.3038 1211.4342 0.150662 -347.756048 -347.746976 -347.746032 -347.789527 33.929 -1732.762565 -1743.068145 -1753.144684 -1613.643159 6915 gdb_6916 CC1(O)CC1CC#N 4.87133 1.063490 0.996860 4.6603 69.25 -0.2668 0.0345 0.3014 1180.6518 0.140486 -363.864858 -363.856173 -363.855229 -363.898147 31.784 -1652.437647 -1662.096893 -1671.580437 -1539.576389 6916 gdb_6917 CC1(C)CC1CC=O 4.56516 0.982380 0.936320 2.9717 77.05 -0.2423 -0.0179 0.2244 1308.5774 0.174323 -349.010284 -349.000891 -348.999947 -349.044785 33.855 -1891.955323 -1903.836578 -1915.099110 -1760.106269 6917 gdb_6918 CC1(C)CC1NC=O 3.18163 1.516560 1.346130 3.3598 72.55 -0.2434 0.0273 0.2706 1017.1065 0.164133 -365.083544 -365.074498 -365.073554 -365.117161 32.975 -1789.322461 -1800.532281 -1811.201817 -1663.296063 6918 gdb_6919 CC1(C)CC1OC=O 3.95578 1.199890 1.133860 3.9786 69.62 -0.2693 0.0031 0.2724 1123.5464 0.151132 -384.954629 -384.945685 -384.944741 -384.988387 31.988 -1720.698076 -1731.083350 -1741.159890 -1601.497722 6919 gdb_6920 CC1(CN1CC=O)C 4.73267 1.035750 0.975270 3.0664 73.29 -0.2372 -0.0217 0.2155 1249.2025 0.162061 -365.045767 -365.036473 -365.035529 -365.080175 33.157 -1765.617053 -1776.671252 -1787.340787 -1640.087015 6920 gdb_6921 CC1(C)NC1CC=O 4.86114 0.997010 0.941160 3.3691 73.64 -0.2370 -0.0181 0.2189 1280.9608 0.163057 -365.055700 -365.046456 -365.045512 -365.090141 33.017 -1771.850100 -1782.935674 -1793.605210 -1646.340770 6921 gdb_6922 CC1(C)OC1CC=O 5.09788 1.006570 0.945950 3.3100 69.80 -0.2489 -0.0246 0.2243 1259.3278 0.149929 -384.940337 -384.931038 -384.930094 -384.975092 32.504 -1711.729718 -1721.892226 -1731.968766 -1593.154990 6922 gdb_6923 CC1(O)CC1CC=O 4.72629 1.013470 0.961310 2.6529 69.37 -0.2456 -0.0195 0.2260 1234.4079 0.150497 -384.934681 -384.925568 -384.924623 -384.969053 32.739 -1708.180527 -1718.459752 -1728.535664 -1589.365463 6923 gdb_6924 CC1(O)CC1NC=O 3.28371 1.541620 1.351980 4.2318 65.59 -0.2415 0.0260 0.2675 970.8685 0.140333 -401.006436 -400.997682 -400.996738 -401.039724 31.867 -1604.603264 -1614.218584 -1623.702128 -1491.485354 6924 gdb_6925 CC1(O)CC1OC=N 4.02076 1.222540 1.147830 3.0701 67.26 -0.2504 0.0200 0.2704 1093.3425 0.139614 -400.975512 -400.966682 -400.965737 -401.009101 31.860 -1585.198176 -1594.765805 -1604.248721 -1472.269146 6925 gdb_6926 CC1(O)CC1OC=O 4.05774 1.213130 1.140850 4.1533 62.48 -0.2679 0.0012 0.2691 1074.2856 0.127359 -420.878287 -420.869628 -420.868684 -420.911745 30.881 -1536.459552 -1545.245933 -1554.136480 -1430.185882 6926 gdb_6927 CC1(C)CC1CCO 4.49808 0.924750 0.869750 1.2725 79.31 -0.2577 0.0815 0.3393 1417.8267 0.198311 -350.196099 -350.186144 -350.185200 -350.230775 36.368 -2008.213288 -2021.518988 -2033.967512 -1863.103086 6927 gdb_6928 CC1(CN1CCO)C 4.03261 1.147740 1.064410 2.0566 75.85 -0.2272 0.0824 0.3096 1215.7246 0.186770 -366.234769 -366.225177 -366.224233 -366.269320 35.175 -1883.874889 -1896.519196 -1908.374723 -1745.063623 6928 gdb_6929 CC1(C)NC1CCO 4.74810 0.934730 0.875190 1.9338 75.96 -0.2385 0.0771 0.3156 1391.1439 0.187016 -366.241601 -366.231783 -366.230839 -366.276288 35.527 -1888.162031 -1900.664520 -1912.520048 -1749.436106 6929 gdb_6930 CC1(C)OC1CCO 4.94652 0.947150 0.884970 0.9158 72.21 -0.2572 0.0790 0.3362 1363.3369 0.174134 -386.127365 -386.117578 -386.116633 -386.162134 34.905 -1828.748851 -1840.382241 -1851.644145 -1696.811946 6930 gdb_6931 CC1(O)CC1CCO 4.63104 0.927260 0.872530 1.6262 72.07 -0.2472 0.0761 0.3233 1365.7066 0.174552 -386.121007 -386.111337 -386.110393 -386.155416 35.263 -1824.759149 -1836.465957 -1847.728488 -1692.596341 6931 gdb_6932 CCCC1CC1(C)C 4.39584 0.922970 0.868590 0.0649 86.67 -0.2544 0.0883 0.3427 1486.3470 0.221692 -314.275876 -314.265700 -314.264756 -314.310750 37.645 -2194.607306 -2209.552060 -2223.186576 -2036.506413 6932 gdb_6933 CCCC1CC1(C)O 4.52426 0.925700 0.871690 1.2629 79.37 -0.2452 0.0792 0.3244 1433.7648 0.197945 -350.200837 -350.190946 -350.190002 -350.235455 36.534 -2011.186425 -2024.532287 -2036.980810 -1866.039829 6933 gdb_6934 CCCC1OC1(C)C 4.82608 0.945290 0.882840 1.6692 79.60 -0.2538 0.0917 0.3455 1431.9678 0.197534 -350.207384 -350.197375 -350.196431 -350.242338 36.182 -2015.294727 -2028.566542 -2041.015066 -1870.358973 6934 gdb_6935 CCCN1CC1(C)C 4.42563 0.979090 0.920810 1.0264 83.60 -0.2187 0.0870 0.3057 1409.8826 0.209664 -330.312696 -330.302630 -330.301686 -330.347534 36.845 -2069.108016 -2083.232616 -2096.274136 -1917.361907 6935 gdb_6936 CCOC1CC1(C)C 4.44891 1.052020 0.976850 0.8860 80.21 -0.2391 0.0928 0.3319 1329.1612 0.197554 -350.195563 -350.185652 -350.184708 -350.230178 36.116 -2007.876943 -2021.210254 -2033.658778 -1862.728464 6936 gdb_6937 CCOC1CC1(C)O 3.88821 1.139040 1.078410 0.8089 72.52 -0.2338 0.0799 0.3137 1212.6273 0.173875 -386.119508 -386.109929 -386.108985 -386.153784 34.968 -1823.818513 -1835.582424 -1846.844956 -1691.572246 6937 gdb_6938 COCC1CC1(C)C 4.57360 0.974360 0.916320 1.0380 80.31 -0.2479 0.0858 0.3337 1387.0003 0.197918 -350.187989 -350.178066 -350.177122 -350.222749 35.838 -2003.124190 -2016.449971 -2028.898494 -1858.066699 6938 gdb_6939 COCC1CC1(C)O 4.71988 0.977460 0.920260 1.7758 73.05 -0.2494 0.0756 0.3250 1334.8184 0.174135 -386.112624 -386.102980 -386.102036 -386.147110 34.742 -1819.498741 -1831.221864 -1842.484396 -1687.384251 6939 gdb_6940 COCC1NC1(C)C 4.76466 0.975790 0.913300 1.4935 76.81 -0.2399 0.0786 0.3185 1372.1621 0.186594 -366.232743 -366.222950 -366.222006 -366.267424 35.019 -1882.603556 -1895.121733 -1906.977261 -1743.873866 6940 gdb_6941 COCC1OC1(C)C 4.95691 0.982430 0.915730 2.4620 73.02 -0.2526 0.0861 0.3387 1352.6093 0.173610 -386.117509 -386.107739 -386.106795 -386.152272 34.438 -1822.564122 -1834.208179 -1845.470711 -1690.623453 6941 gdb_6942 CC1(C=CCC1=O)C 2.62412 2.243810 1.651770 2.4299 72.78 -0.2369 -0.0155 0.2213 876.4719 0.152615 -347.845027 -347.836843 -347.835899 -347.877449 30.795 -1788.597688 -1799.460496 -1809.537036 -1668.815005 6942 gdb_6943 CC1(C=CNC1=O)C 2.65901 2.346150 1.705420 3.0818 69.30 -0.2157 0.0006 0.2162 840.2354 0.141997 -363.917072 -363.909065 -363.908121 -363.948922 30.319 -1685.202402 -1695.287100 -1704.770643 -1571.438158 6943 gdb_6944 CC1(C)N=CNC1=N 2.63714 2.426830 1.738370 3.2196 70.39 -0.2310 -0.0009 0.2302 830.9174 0.142675 -360.078140 -360.070145 -360.069200 -360.110003 30.145 -1625.398912 -1635.490512 -1644.973428 -1511.282635 6944 gdb_6945 CC1(C(=O)NC=N1)C 2.65841 2.432800 1.752390 2.2805 65.22 -0.2436 -0.0138 0.2298 812.2841 0.130752 -379.981731 -379.973963 -379.973019 -380.013418 28.952 -1577.172335 -1586.517827 -1595.408375 -1469.683181 6945 gdb_6946 CC1(C(=O)OC=N1)C 2.73086 2.414690 1.774590 1.7448 60.82 -0.2706 -0.0251 0.2455 794.6190 0.118347 -399.857538 -399.850034 -399.849090 -399.889064 27.612 -1511.511049 -1520.133650 -1528.431201 -1410.658430 6946 gdb_6947 CC1(O)C=CCC1=O 2.69544 2.295400 1.660310 3.3635 66.02 -0.2397 -0.0246 0.2151 837.0201 0.128528 -383.765552 -383.757410 -383.756465 -383.798309 29.849 -1602.393177 -1611.504608 -1620.394528 -1495.935648 6947 gdb_6948 CC1(O)C=CNC1=O 2.73631 2.380420 1.701130 4.0815 62.52 -0.2253 -0.0202 0.2051 802.9966 0.118169 -399.838232 -399.830426 -399.829482 -399.869998 29.246 -1499.396360 -1507.829453 -1516.127005 -1398.694343 6948 gdb_6949 CC1(CC=CC1=O)C 2.61333 2.274850 1.664270 3.3478 73.36 -0.2339 -0.0433 0.1906 869.7710 0.153375 -347.852325 -347.844325 -347.843381 -347.884580 30.283 -1793.177249 -1804.155518 -1814.232058 -1673.289772 6949 gdb_6950 CC1(C(=O)C=CN1)C 2.63754 2.383320 1.718970 4.5382 70.76 -0.2154 -0.0252 0.1902 835.4901 0.142140 -363.908781 -363.900903 -363.899959 -363.940393 30.105 -1679.999725 -1690.165371 -1699.648915 -1566.086134 6950 gdb_6951 CC1(O)CC=CC1=O 2.68967 2.343050 1.695380 2.9058 66.37 -0.2414 -0.0545 0.1868 823.1189 0.130010 -383.779091 -383.771511 -383.770567 -383.810756 28.848 -1610.889022 -1620.353112 -1629.243660 -1503.746252 6951 gdb_6952 CC1(CCCC1=O)C 2.52106 2.151500 1.594170 2.6382 74.06 -0.2323 -0.0123 0.2200 924.1392 0.176693 -349.053015 -349.044582 -349.043638 -349.085509 32.213 -1918.769410 -1931.253074 -1942.515605 -1785.660946 6952 gdb_6953 CC1(CCNC1=O)C 2.55811 2.226830 1.631070 3.5571 71.04 -0.2350 0.0382 0.2732 893.0905 0.166340 -365.123932 -365.115647 -365.114703 -365.156135 31.363 -1814.666294 -1826.353649 -1837.023185 -1687.752599 6953 gdb_6954 CC1(C)CCOC1=N 2.58062 2.237130 1.644580 2.8676 71.79 -0.2541 0.0336 0.2877 889.9310 0.166204 -365.097306 -365.089208 -365.088264 -365.129298 30.937 -1797.958240 -1809.762939 -1820.432474 -1670.912140 6954 gdb_6955 CC1(CCOC1=O)C 2.60163 2.246070 1.658980 4.1402 66.81 -0.2601 0.0169 0.2770 871.0595 0.153994 -384.999675 -384.991669 -384.990725 -385.031656 30.027 -1748.964847 -1759.938724 -1770.015264 -1628.649409 6955 gdb_6956 CC1(COCC1=O)C 2.58616 2.209500 1.635310 1.7516 67.25 -0.2390 -0.0234 0.2157 876.5680 0.152718 -384.968777 -384.960554 -384.959609 -385.001054 30.587 -1729.576074 -1740.413782 -1750.489694 -1609.446378 6956 gdb_6957 CC1(C(=O)CCO1)C 2.53627 2.276680 1.664220 1.6432 67.38 -0.2385 -0.0223 0.2161 873.1390 0.152327 -384.975788 -384.967493 -384.966549 -385.008222 30.884 -1733.975539 -1744.768067 -1754.844606 -1613.944363 6957 gdb_6958 CC1(C)OCOC1=N 2.61157 2.356270 1.713430 1.5918 64.84 -0.2663 0.0232 0.2895 841.0397 0.141681 -401.024415 -401.016419 -401.015474 -401.056468 29.629 -1615.885248 -1625.976220 -1635.459136 -1501.992365 6958 gdb_6959 CC1(C(=O)OCO1)C 2.62962 2.362750 1.726520 2.7516 60.06 -0.2691 0.0051 0.2741 823.1507 0.129416 -420.925609 -420.917683 -420.916739 -420.957708 28.735 -1566.154532 -1575.400878 -1584.291425 -1459.028078 6959 gdb_6960 CC1(O)CCCC1=O 2.59224 2.215240 1.623510 2.5466 66.94 -0.2445 -0.0266 0.2179 875.4788 0.153154 -384.980964 -384.972887 -384.971942 -385.013164 30.846 -1737.223526 -1748.152850 -1758.228762 -1617.045512 6960 gdb_6961 CC1(O)CCNC1=O 2.62783 2.289240 1.661390 3.5984 63.99 -0.2468 0.0273 0.2741 845.8119 0.142881 -401.052646 -401.044765 -401.043821 -401.084452 29.946 -1633.600455 -1643.763591 -1653.247134 -1519.552577 6961 gdb_6962 CC1(O)CCOC1=N 2.64804 2.303590 1.676240 2.4864 64.73 -0.2668 0.0210 0.2879 842.0618 0.142529 -401.026224 -401.018458 -401.017514 -401.057913 29.660 -1617.020412 -1627.255711 -1636.739255 -1502.899115 6962 gdb_6963 CC1(O)CCOC1=O 2.66324 2.312900 1.689830 3.3076 59.84 -0.2679 0.0042 0.2721 824.2727 0.130334 -420.926835 -420.919164 -420.918220 -420.958514 28.731 -1566.923858 -1576.330218 -1585.220766 -1459.533851 6963 gdb_6964 CC1(O)CNCC1=O 2.63678 2.258000 1.635860 0.9498 63.63 -0.2204 -0.0272 0.1933 852.7331 0.142186 -401.015967 -401.007988 -401.007043 -401.048016 30.114 -1610.584052 -1620.685692 -1630.168608 -1496.688659 6964 gdb_6965 CC1(O)COCC1=O 2.65642 2.273690 1.666140 0.9175 60.32 -0.2522 -0.0382 0.2141 828.8784 0.129171 -420.894488 -420.886661 -420.885717 -420.926363 29.233 -1546.625825 -1555.934293 -1564.824841 -1439.358809 6965 gdb_6966 CC1=CCCC1(C)C 2.36633 2.169370 1.536230 0.1974 83.57 -0.2246 0.0357 0.2603 981.5042 0.199802 -313.101263 -313.092332 -313.091388 -313.133878 34.520 -2085.378697 -2099.327594 -2111.776118 -1939.231223 6966 gdb_6967 CC1=CCCC1(C)O 2.42483 2.213630 1.552160 1.4261 76.49 -0.2314 0.0308 0.2622 938.3548 0.176118 -349.029916 -349.021187 -349.020243 -349.062452 33.407 -1904.274579 -1916.572501 -1927.835032 -1771.192471 6967 gdb_6968 CC1=CCOC1(C)C 2.39231 2.287790 1.594820 1.5998 76.96 -0.2239 0.0269 0.2508 931.2374 0.175182 -349.026993 -349.018072 -349.017128 -349.060037 33.291 -1902.440371 -1914.617810 -1925.880342 -1769.677036 6968 gdb_6969 CC1(C)CC=CC1O 2.42655 2.251110 1.601550 1.5230 75.07 -0.2425 0.0138 0.2563 914.8322 0.176798 -349.020440 -349.012112 -349.011168 -349.052529 32.783 -1898.328304 -1910.877857 -1922.140388 -1764.965699 6969 gdb_6970 CC1(O)CC=CC1O 2.46353 2.306150 1.613360 1.6086 68.02 -0.2406 0.0089 0.2496 872.4722 0.153101 -384.948722 -384.940650 -384.939706 -384.980579 31.660 -1716.991381 -1727.923843 -1738.000382 -1596.598132 6970 gdb_6971 CC1C=CCC1(C)C 2.44259 2.160690 1.606790 0.0934 82.26 -0.2353 0.0289 0.2642 956.1007 0.200114 -313.093367 -313.084811 -313.083867 -313.125476 34.077 -2080.423886 -2094.608099 -2107.056623 -1933.958893 6971 gdb_6972 CC1C=CCC1(C)O 2.41362 2.277390 1.590590 1.2166 75.34 -0.2359 0.0254 0.2612 918.2990 0.176418 -349.021779 -349.013416 -349.012472 -349.053783 33.013 -1899.168539 -1911.696128 -1922.958660 -1765.752595 6972 gdb_6973 CC1N=COC1(C)C 2.58328 2.241850 1.676920 1.8291 70.76 -0.2433 0.0282 0.2714 886.9761 0.164953 -365.094861 -365.086515 -365.085570 -365.127700 31.548 -1796.423980 -1808.073057 -1818.741965 -1669.909381 6973 gdb_6974 CC1(C)C=CCC1O 2.57997 2.138570 1.670420 1.4241 75.40 -0.2451 0.0191 0.2642 904.7663 0.176613 -349.020407 -349.012025 -349.011081 -349.052426 32.907 -1898.307596 -1910.823263 -1922.085795 -1764.901065 6974 gdb_6975 CC1(O)C=CCC1O 2.51072 2.281180 1.611750 0.9999 68.71 -0.2440 0.0211 0.2650 875.0741 0.152470 -384.946712 -384.938247 -384.937303 -384.979060 32.192 -1715.730088 -1726.415938 -1736.492478 -1595.644945 6975 gdb_6976 CC1CC=CC1(C)C 2.36674 2.206130 1.558980 0.1198 82.60 -0.2349 0.0295 0.2644 967.9154 0.199976 -313.094514 -313.085820 -313.084876 -313.126768 34.282 -2081.143639 -2095.241256 -2107.689779 -1934.769634 6976 gdb_6977 CC1CC=CC1(C)O 2.42471 2.250070 1.576710 1.2831 75.55 -0.2418 0.0239 0.2656 923.9893 0.176201 -349.022690 -349.014177 -349.013233 -349.054867 33.223 -1899.740199 -1912.173663 -1923.436194 -1766.432815 6977 gdb_6978 CC1OC=NC1(C)C 2.55483 2.250870 1.658710 1.6604 70.97 -0.2443 0.0266 0.2709 890.3706 0.164994 -365.093193 -365.084859 -365.083914 -365.125700 31.565 -1795.377295 -1807.033902 -1817.702810 -1668.654363 6978 gdb_6979 CC1(C)CCCC1O 2.39278 2.129780 1.545880 1.3507 76.77 -0.2584 0.0704 0.3288 964.2655 0.200356 -350.226972 -350.217978 -350.217034 -350.259777 34.677 -2027.586373 -2041.495110 -2053.943634 -1881.302102 6979 gdb_6980 CC1(C)COCC1O 2.52294 2.178250 1.647590 1.5804 70.05 -0.2433 0.0696 0.3129 901.8043 0.176295 -386.146246 -386.137514 -386.136570 -386.178857 32.967 -1840.596849 -1852.892260 -1864.154791 -1707.305779 6980 gdb_6981 CC1(C)OCCC1O 2.39508 2.267590 1.607080 2.0809 70.15 -0.2421 0.0673 0.3094 913.1488 0.176085 -386.152320 -386.143442 -386.142498 -386.185343 33.272 -1844.408338 -1856.612133 -1867.874665 -1711.375803 6981 gdb_6982 CC1(O)CCCC1O 2.56102 2.127520 1.675520 0.6014 69.91 -0.2604 0.0704 0.3308 898.9104 0.176449 -386.157443 -386.148607 -386.147663 -386.190460 33.603 -1847.623067 -1859.853217 -1871.115749 -1714.586766 6982 gdb_6983 CC1(O)COCC1O 2.63246 2.179920 1.708600 0.8557 63.28 -0.2418 0.0683 0.3101 854.0773 0.152311 -422.074390 -422.065760 -422.064816 -422.107031 31.995 -1659.173329 -1669.755013 -1679.831553 -1539.016023 6983 gdb_6984 CC1CCCC1(C)C 2.29397 2.109140 1.507920 0.0658 83.80 -0.2896 0.0720 0.3616 1016.9900 0.223818 -314.301233 -314.292034 -314.291090 -314.334217 35.853 -2210.519052 -2226.076882 -2239.711398 -2051.232167 6984 gdb_6985 CC1CCCC1(C)O 2.36147 2.134840 1.528930 1.2741 76.77 -0.2559 0.0688 0.3248 971.6487 0.200264 -350.230115 -350.221142 -350.220197 -350.262938 34.713 -2029.558634 -2043.480548 -2055.928444 -1883.285658 6985 gdb_6986 CC1CCOC1(C)C 2.30238 2.225340 1.558390 1.5020 77.31 -0.2358 0.0758 0.3116 968.8294 0.199692 -350.228590 -350.219635 -350.218691 -350.261589 34.359 -2028.601683 -2042.534892 -2054.983416 -1882.439149 6986 gdb_6987 CC1COCC1(C)C 2.34225 2.169120 1.549520 1.6579 76.87 -0.2388 0.0707 0.3095 967.3841 0.200044 -350.221267 -350.212309 -350.211365 -350.254066 34.134 -2024.006434 -2037.937761 -2050.386285 -1877.718399 6987 gdb_6988 CC1COCC1(C)O 2.37368 2.181310 1.531910 2.0294 69.95 -0.2414 0.0666 0.3080 937.2853 0.176382 -386.147213 -386.138581 -386.137636 -386.180827 32.854 -1841.203650 -1853.561812 -1864.823716 -1708.541972 6988 gdb_6989 CC1OCCC1(C)C 2.37539 2.178390 1.566100 1.3973 77.16 -0.2393 0.0737 0.3130 963.8164 0.199792 -350.226060 -350.217038 -350.216093 -350.259154 34.259 -2027.014085 -2040.905252 -2053.353148 -1880.911164 6989 gdb_6990 CC1OCCC1(C)O 2.42257 2.209470 1.577730 1.9488 70.20 -0.2448 0.0707 0.3155 922.9974 0.176235 -386.153302 -386.144538 -386.143593 -386.186510 33.080 -1845.024552 -1857.299883 -1868.561787 -1712.108106 6990 gdb_6991 CC1OCOC1(C)C 2.55714 2.211190 1.682610 1.2207 70.06 -0.2442 0.0793 0.3235 900.8334 0.175761 -386.155300 -386.146570 -386.145625 -386.188102 32.750 -1846.278315 -1858.574981 -1869.836885 -1713.107100 6991 gdb_6992 CC1(C)C(O)CC1=O 2.65901 1.937520 1.505710 2.8895 68.13 -0.2343 -0.0177 0.2166 921.6861 0.150828 -384.952142 -384.943141 -384.942197 -384.985367 32.977 -1719.137462 -1729.486968 -1739.563507 -1599.602645 6992 gdb_6993 CC1(O)C(O)CC1=O 2.78037 1.961870 1.518400 2.2976 61.03 -0.2410 -0.0312 0.2098 877.9445 0.126841 -420.877118 -420.868200 -420.867256 -420.910612 31.989 -1535.725994 -1544.349850 -1553.240397 -1429.474915 6993 gdb_6994 CC1CC(=O)C1(C)C 2.60852 1.886230 1.472920 2.7778 75.00 -0.2321 -0.0135 0.2186 975.7708 0.174603 -349.027741 -349.018577 -349.017633 -349.061064 34.053 -1902.909747 -1914.934702 -1926.197234 -1770.321488 6994 gdb_6995 CC1CC(=O)C1(C)O 2.72858 1.920070 1.485900 2.1982 68.06 -0.2443 -0.0264 0.2179 929.9759 0.150700 -384.953708 -384.944641 -384.943697 -384.987189 33.025 -1720.120141 -1730.428231 -1740.504771 -1600.745966 6995 gdb_6996 CC1NC(=O)C1(C)C 2.55678 1.965070 1.530720 3.6492 72.00 -0.2384 0.0407 0.2792 945.2678 0.163922 -365.101410 -365.092358 -365.091414 -365.134525 33.355 -1800.533537 -1811.739592 -1822.409128 -1674.192129 6996 gdb_6997 CC1NC(=O)C1(C)O 2.65785 1.987750 1.533160 2.7082 64.97 -0.2396 0.0261 0.2657 904.8004 0.140205 -401.026438 -401.017631 -401.016687 -401.059296 32.188 -1617.154699 -1626.736761 -1636.220305 -1503.766960 6997 gdb_6998 CC1OC(=N)C1(C)C 2.49940 2.036720 1.560800 2.7031 72.51 -0.2575 0.0348 0.2924 939.3220 0.164045 -365.080362 -365.071526 -365.070581 -365.113225 32.799 -1787.325727 -1798.667325 -1809.336233 -1660.826188 6998 gdb_6999 CC1OC(=N)C1(C)O 2.59281 2.061210 1.566410 1.7395 65.55 -0.2647 0.0213 0.2860 898.1997 0.140112 -401.005625 -400.996950 -400.996006 -401.038399 31.787 -1604.094354 -1613.759248 -1623.242791 -1490.653905 6999 gdb_7000 CC1OC(=O)C1(C)C 2.49885 2.050640 1.570320 4.1617 67.43 -0.2635 0.0169 0.2803 920.4847 0.152069 -384.984778 -384.976087 -384.975142 -385.017552 31.766 -1739.616845 -1750.160879 -1760.236791 -1619.799022 7000 gdb_7001 CC1OC(=O)C1(C)N 2.58195 2.055990 1.567740 4.3553 64.05 -0.2560 0.0120 0.2680 898.1802 0.141074 -401.027193 -401.018591 -401.017647 -401.059914 31.390 -1617.628468 -1627.339170 -1636.822714 -1504.154761 7001 gdb_7002 CC1OC(=O)C1(C)O 2.57695 2.077010 1.572300 3.4833 60.56 -0.2586 0.0042 0.2628 880.9209 0.128149 -420.908299 -420.899792 -420.898848 -420.940955 30.732 -1555.292352 -1564.174114 -1573.064662 -1448.515420 7002 gdb_7003 CC1(C(=O)CN1C)C 2.66758 1.965610 1.533610 2.5710 72.27 -0.2209 -0.0188 0.2021 936.5628 0.162540 -365.061857 -365.052795 -365.051851 -365.094893 33.250 -1775.713673 -1786.913454 -1797.582989 -1649.322693 7003 gdb_7004 CC1(C)C(O)CC1O 2.53660 1.867210 1.501720 2.5467 70.85 -0.2467 0.0705 0.3172 960.8609 0.174617 -386.130166 -386.120760 -386.119816 -386.163337 35.284 -1830.506504 -1842.378974 -1853.641506 -1697.566840 7004 gdb_7005 CC1(O)C(O)CC1O 2.61202 1.884980 1.515680 2.0833 63.75 -0.2490 0.0671 0.3160 918.4370 0.150992 -422.058971 -422.049831 -422.048887 -422.091847 34.188 -1649.497768 -1659.759422 -1669.835962 -1529.487927 7005 gdb_7006 CC1CC(C)C1(C)C 2.47218 1.771210 1.428310 0.0667 84.93 -0.2734 0.0773 0.3506 1071.1175 0.221765 -314.279853 -314.270115 -314.269171 -314.313148 37.573 -2197.102909 -2212.322513 -2225.957028 -2038.011180 7006 gdb_7007 CC1CC(C)C1(C)O 2.54308 1.790340 1.442560 1.2612 77.90 -0.2472 0.0722 0.3193 1027.7855 0.198195 -350.209463 -350.199977 -350.199033 -350.242533 36.446 -2016.599318 -2030.199320 -2042.647844 -1870.481337 7007 gdb_7008 CC1CC(O)C1(C)C 2.50130 1.801690 1.449680 1.4962 77.41 -0.2488 0.0695 0.3183 1019.9059 0.198464 -350.206431 -350.196981 -350.196037 -350.239473 36.298 -2014.696711 -2028.319304 -2040.767827 -1868.561160 7008 gdb_7009 CC1CC(O)C1(C)O 2.57518 1.819760 1.464100 1.6375 70.32 -0.2367 0.0641 0.3008 976.6513 0.174903 -386.135439 -386.126268 -386.125324 -386.168207 35.142 -1833.815359 -1845.835294 -1857.097825 -1700.622809 7009 gdb_7010 CC1OC(C)C1(C)C 2.33139 1.939300 1.514810 1.5935 77.97 -0.2376 0.0784 0.3160 1014.3336 0.197911 -350.208161 -350.198623 -350.197678 -350.241670 35.918 -2015.782301 -2029.349673 -2041.797569 -1869.939797 7010 gdb_7011 CC1OC(C)C1(C)O 2.38706 1.962180 1.525730 2.2769 71.02 -0.2396 0.0677 0.3073 972.0963 0.174217 -386.135933 -386.126622 -386.125678 -386.169143 34.858 -1834.125348 -1846.057432 -1857.319963 -1701.210157 7011 gdb_7012 C#CCC(=O)CC#C 8.13628 0.932820 0.848070 2.7199 70.07 -0.2530 -0.0230 0.2300 1275.1343 0.102293 -345.346748 -345.337773 -345.336829 -345.381337 31.211 -1476.608371 -1483.420608 -1491.125164 -1384.927423 7012 gdb_7013 C#CCC(=O)CC#N 8.22146 0.935000 0.849990 5.3422 64.99 -0.2741 -0.0427 0.2314 1245.6750 0.092015 -361.452595 -361.443981 -361.443037 -361.487163 29.112 -1394.424144 -1400.573733 -1407.685292 -1309.107393 7013 gdb_7014 C(C#N)C(=O)CC#N 8.32324 0.936110 0.851150 5.9469 59.95 -0.3013 -0.0630 0.2383 1217.4230 0.081689 -377.556731 -377.548463 -377.547518 -377.591380 27.074 -1311.166250 -1316.643776 -1323.161712 -1232.277701 7014 gdb_7015 C#CCC(=N)NC=O 4.20262 1.279850 1.008570 4.3303 65.78 -0.2555 -0.0270 0.2284 1089.9999 0.106156 -378.719458 -378.711246 -378.710301 -378.752772 28.938 -1412.936287 -1420.226059 -1427.929987 -1319.839052 7015 gdb_7016 N=C(CC#C)OC=O 8.34164 0.921510 0.848030 1.3873 62.29 -0.2751 -0.0330 0.2420 1250.6766 0.092348 -398.584168 -398.575833 -398.574888 -398.617815 28.504 -1340.311533 -1346.635569 -1353.746501 -1254.160823 7016 gdb_7017 C(C#N)C(=N)NC=O 7.37961 1.008270 0.891940 6.9305 60.97 -0.2730 -0.0405 0.2325 1177.2638 0.095379 -394.819863 -394.811842 -394.810898 -394.853257 27.253 -1327.337157 -1333.857603 -1340.969163 -1240.667497 7017 gdb_7018 N=C(CC#N)OC=O 8.48519 0.921710 0.848070 2.4335 57.50 -0.3100 -0.0491 0.2610 1222.3285 0.081982 -414.689577 -414.681582 -414.680638 -414.723105 26.507 -1257.852458 -1263.500667 -1270.019230 -1178.004448 7018 gdb_7019 C#CCC(=O)NC=N 2.99892 1.427600 0.972920 1.4500 67.83 -0.2599 -0.0223 0.2376 1121.8839 0.106037 -378.726297 -378.717928 -378.716984 -378.760170 29.214 -1417.227821 -1424.419075 -1432.123630 -1324.481364 7019 gdb_7020 C(C#N)C(=O)NC=N 7.49900 1.004380 0.890620 7.8525 62.40 -0.2627 -0.0327 0.2300 1193.4883 0.094762 -394.813656 -394.805285 -394.804341 -394.848560 27.765 -1323.442209 -1329.743027 -1336.854586 -1237.720087 7020 gdb_7021 N=COC(=O)CC#C 9.17110 0.931910 0.850310 0.3969 63.28 -0.2766 -0.0289 0.2478 1255.9508 0.092575 -398.593011 -398.584585 -398.583641 -398.627000 28.495 -1345.860595 -1352.127528 -1359.239087 -1259.924493 7021 gdb_7022 N=COC(=O)CC#N 9.23079 0.934070 0.852650 3.2880 58.38 -0.2979 -0.0456 0.2523 1225.7189 0.082215 -414.697873 -414.689812 -414.688867 -414.731679 26.476 -1263.058273 -1268.665066 -1275.183002 -1183.384710 7022 gdb_7023 C#CCC(=O)CC=O 6.04068 0.915320 0.868500 2.3002 65.70 -0.2556 -0.0451 0.2105 1274.0591 0.102635 -382.526769 -382.517959 -382.517015 -382.561776 29.822 -1452.897316 -1459.812465 -1467.517020 -1361.222643 7023 gdb_7024 C#CCC(=O)NC=O 7.51766 1.000350 0.887680 5.4797 62.63 -0.2564 -0.0351 0.2213 1199.9709 0.092634 -398.607514 -398.598996 -398.598052 -398.641892 28.748 -1354.961358 -1361.170560 -1368.282119 -1269.269357 7024 gdb_7025 C(C#N)C(=O)NC=O 7.59044 1.003330 0.891070 7.3031 57.68 -0.2742 -0.0516 0.2226 1169.7893 0.082336 -414.712294 -414.704154 -414.703210 -414.746454 26.713 -1272.107580 -1277.664800 -1284.183363 -1192.656156 7025 gdb_7026 C(C=O)C(=N)NC=O 7.42540 0.934190 0.845470 5.0758 61.03 -0.2522 -0.0353 0.2169 1252.1891 0.105827 -415.895099 -415.886753 -415.885809 -415.929372 28.043 -1386.476743 -1393.681801 -1401.386357 -1293.725265 7026 gdb_7027 N=C(CC=O)OC=O 7.49969 0.874800 0.814340 1.0783 57.67 -0.2648 -0.0417 0.2231 1290.1995 0.092262 -435.764212 -435.755865 -435.754921 -435.798612 27.395 -1316.614911 -1322.930789 -1330.042349 -1230.680691 7027 gdb_7028 C(=O)NC(=N)NC=O 4.06699 1.408210 1.046020 5.3668 60.21 -0.2509 -0.0403 0.2105 1026.0102 0.095849 -431.970363 -431.962619 -431.961675 -432.003238 26.710 -1285.101409 -1291.795047 -1298.906607 -1197.850048 7028 gdb_7029 C(C=O)C(=O)NC=N 5.62820 0.914850 0.835970 1.8656 64.30 -0.2600 -0.0411 0.2188 1301.5815 0.105948 -415.902127 -415.893755 -415.892811 -415.936445 28.174 -1390.886876 -1398.075619 -1405.780175 -1298.163636 7029 gdb_7030 C(=N)NC(=O)NC=N 6.79527 1.071440 0.942220 6.8283 65.31 -0.2432 -0.0153 0.2279 1170.3234 0.107331 -412.061526 -412.053001 -412.052056 -412.095552 28.817 -1330.036073 -1337.128180 -1344.832108 -1236.769411 7030 gdb_7031 C(=N)NC(=O)NC=O 6.86293 1.074050 0.941380 7.5775 60.50 -0.2519 -0.0299 0.2221 1145.8925 0.094952 -431.962017 -431.953702 -431.952758 -431.995940 27.706 -1279.864219 -1286.199550 -1293.311109 -1193.270487 7031 gdb_7032 N=CNC(=O)OC=N 8.26762 1.002440 0.894040 2.5372 61.60 -0.2676 -0.0258 0.2418 1201.7216 0.095362 -431.952583 -431.944496 -431.943552 -431.985990 27.078 -1273.944299 -1280.422702 -1287.534261 -1187.026772 7032 gdb_7033 N=COC(=O)CC=O 6.45782 0.915430 0.839000 2.2773 59.12 -0.2684 -0.0444 0.2240 1277.4864 0.092600 -435.771957 -435.763578 -435.762633 -435.806664 27.308 -1321.474968 -1327.770766 -1334.881698 -1235.733393 7033 gdb_7034 N=COC(=O)NC=O 8.38528 1.001570 0.894700 2.4783 56.69 -0.2767 -0.0423 0.2344 1176.9144 0.082894 -451.851556 -451.843660 -451.842716 -451.884823 26.030 -1222.819886 -1228.529590 -1235.048154 -1142.552072 7034 gdb_7035 C(C=O)C(=O)CC=O 7.08725 0.824610 0.766680 0.6112 61.05 -0.2547 -0.0469 0.2079 1372.1393 0.102336 -419.705362 -419.696383 -419.695439 -419.742415 28.778 -1428.290178 -1435.098650 -1442.803206 -1337.643365 7035 gdb_7036 C(C=O)C(=O)NC=O 5.99179 0.965390 0.898970 4.2733 58.44 -0.2588 -0.0507 0.2081 1208.3499 0.093024 -435.788225 -435.779879 -435.778935 -435.822862 27.361 -1331.683285 -1337.999790 -1345.111350 -1245.897784 7036 gdb_7037 C(=O)NC(=O)NC=O 6.94377 1.076270 0.940120 7.7406 55.73 -0.2613 -0.0447 0.2167 1121.8489 0.082523 -451.861785 -451.853661 -451.852717 -451.895625 26.643 -1229.238675 -1234.805308 -1241.323871 -1149.330424 7037 gdb_7038 CC#CC(=O)C#CC 3.47371 0.936700 0.744600 4.1354 81.15 -0.2536 -0.0667 0.1869 1495.2295 0.103485 -345.370657 -345.360894 -345.359950 -345.410429 30.720 -1491.611483 -1497.929244 -1505.633799 -1403.182915 7038 gdb_7039 CC#CC(=O)CC#C 7.69719 0.836510 0.761570 3.8770 75.38 -0.2579 -0.0516 0.2063 1436.8596 0.102780 -345.359916 -345.350502 -345.349558 -345.397094 31.052 -1484.871409 -1491.408170 -1499.112726 -1394.815083 7039 gdb_7040 CC#CC(=O)CC#N 7.72940 0.837950 0.763120 7.1831 70.17 -0.2807 -0.0697 0.2110 1406.3607 0.092533 -361.466416 -361.457396 -361.456452 -361.503101 28.953 -1403.096946 -1408.991766 -1416.103325 -1319.108632 7040 gdb_7041 CC#CC(=N)NC=O 7.11733 0.894310 0.798450 5.4332 71.80 -0.2572 -0.0416 0.2156 1367.0605 0.106083 -378.728122 -378.719318 -378.718373 -378.763669 29.172 -1418.373025 -1425.291312 -1432.995240 -1326.677018 7041 gdb_7042 CC#CC(=N)OC=O 2.90804 1.266220 0.887020 3.8166 68.24 -0.2776 -0.0479 0.2296 1224.0258 0.092483 -398.598219 -398.589296 -398.588352 -398.634814 28.586 -1349.128662 -1355.083723 -1362.195282 -1264.827848 7042 gdb_7043 CC#CC(=O)NC=N 7.36523 0.880550 0.790400 5.7390 73.65 -0.2460 -0.0403 0.2057 1393.1138 0.105667 -378.721007 -378.711926 -378.710982 -378.757166 29.585 -1413.908299 -1420.652766 -1428.357321 -1322.596327 7043 gdb_7044 CC#CC(=O)NC=O 7.44734 0.879250 0.790290 6.6883 68.27 -0.2566 -0.0558 0.2008 1367.9699 0.093184 -398.620724 -398.611823 -398.610879 -398.656930 28.543 -1363.250752 -1369.219618 -1376.331177 -1278.705837 7044 gdb_7045 CC#CC(=O)OC=N 5.76925 0.905370 0.786400 2.1680 69.66 -0.2777 -0.0563 0.2213 1385.7074 0.092989 -398.601974 -398.593132 -398.592188 -398.639645 28.332 -1351.484959 -1357.490847 -1364.602407 -1267.859344 7045 gdb_7046 CC#CC(C)C#CC 3.05836 0.935070 0.747440 0.2647 85.47 -0.2383 0.0475 0.2858 1565.8750 0.150234 -310.626044 -310.615401 -310.614457 -310.664595 34.945 -1787.859737 -1797.180128 -1807.256668 -1672.179081 7046 gdb_7047 CC#CC(C#CC)O 3.08647 0.946890 0.754480 2.1773 78.33 -0.2445 0.0199 0.2644 1516.4620 0.126764 -346.546138 -346.535816 -346.534872 -346.584043 33.600 -1601.384770 -1609.128859 -1618.019406 -1498.413681 7047 gdb_7048 CC#CC(C)CC#C 5.76824 0.837570 0.756920 0.8357 83.51 -0.2449 0.0450 0.2899 1503.3938 0.150288 -310.619798 -310.609720 -310.608776 -310.656303 34.779 -1783.940316 -1793.615250 -1803.691789 -1666.975776 7048 gdb_7049 CC#CC(C)CC#N 5.78316 0.839850 0.758660 4.3385 78.11 -0.2601 0.0257 0.2858 1471.7325 0.140056 -326.728243 -326.718536 -326.717592 -326.764583 32.674 -1703.386358 -1712.404918 -1721.888461 -1592.695653 7049 gdb_7050 CC#CC(N)CC#N 5.99159 0.836800 0.759350 5.7398 74.77 -0.2510 0.0260 0.2770 1455.3821 0.129244 -342.769817 -342.760188 -342.759244 -342.806143 32.221 -1580.870246 -1589.048571 -1597.939118 -1476.548130 7050 gdb_7051 CC#CC(O)CC#C 6.27993 0.839110 0.763920 2.4314 76.40 -0.2506 0.0317 0.2824 1461.7268 0.126579 -346.540689 -346.530837 -346.529893 -346.576540 33.617 -1597.965474 -1606.004491 -1614.895039 -1493.705481 7051 gdb_7052 CC#CC(O)CC#N 6.33967 0.840290 0.765420 5.8934 71.14 -0.2707 0.0147 0.2854 1430.8545 0.116341 -362.648802 -362.639334 -362.638390 -362.684462 31.508 -1517.203183 -1524.593984 -1532.891535 -1419.200710 7052 gdb_7053 CC#CC(C)CC=O 5.26504 0.804320 0.732600 2.8808 78.30 -0.2436 -0.0245 0.2191 1540.1736 0.149960 -347.796419 -347.786268 -347.785323 -347.833902 33.666 -1758.095730 -1767.724228 -1777.800140 -1641.488870 7053 gdb_7054 CC#CC(C)NC=O 4.67792 0.911340 0.817720 4.0456 75.31 -0.2448 0.0269 0.2717 1410.7436 0.139807 -363.869608 -363.859706 -363.858762 -363.907117 32.871 -1655.418315 -1664.313883 -1673.797426 -1545.205144 7054 gdb_7055 CC#CC(C)OC=N 2.68686 1.192160 0.861790 3.8550 75.87 -0.2571 0.0227 0.2799 1341.1957 0.139202 -363.837969 -363.828089 -363.827145 -363.874777 32.734 -1635.564558 -1644.473931 -1653.957474 -1524.911503 7055 gdb_7056 CC#CC(C)OC=O 2.76816 1.154930 0.850660 4.3859 71.23 -0.2652 0.0048 0.2699 1333.6483 0.126942 -383.741241 -383.731539 -383.730595 -383.778063 31.746 -1587.137806 -1595.270323 -1604.160870 -1483.231101 7056 gdb_7057 CC#CC(O)CC=O 4.96368 0.823500 0.728730 4.0401 71.08 -0.2435 -0.0238 0.2197 1505.8032 0.126469 -383.718727 -383.708850 -383.707906 -383.755398 32.487 -1573.010068 -1581.032771 -1589.923318 -1469.008609 7057 gdb_7058 CC(CC#C)CC#C 5.99750 0.906890 0.848600 0.3699 79.82 -0.2589 0.0368 0.2958 1344.0155 0.150314 -310.608934 -310.599464 -310.598520 -310.643026 34.620 -1777.123058 -1787.179517 -1797.256057 -1658.644339 7058 gdb_7059 CC(CC#C)CC#N 6.07081 0.909640 0.850000 3.6033 74.58 -0.2741 0.0194 0.2934 1313.4602 0.140144 -326.717261 -326.708171 -326.707227 -326.751188 32.459 -1696.495054 -1705.900787 -1715.384330 -1584.290170 7059 gdb_7060 CC(CC#N)CC#N 6.15213 0.911860 0.850770 3.4106 69.37 -0.3299 0.0022 0.3321 1283.7866 0.129903 -342.824130 -342.815404 -342.814459 -342.857900 30.370 -1614.952142 -1623.697108 -1632.587028 -1509.026113 7060 gdb_7061 CN(CC#C)CC#N 6.25058 0.955420 0.902330 3.9120 71.93 -0.2450 0.0062 0.2512 1247.0595 0.128275 -342.739692 -342.730782 -342.729838 -342.773418 31.406 -1561.966537 -1570.596041 -1579.486589 -1456.012898 7061 gdb_7062 CN(CC#N)CC#N 6.19690 0.960620 0.908740 4.0353 66.70 -0.2648 -0.0119 0.2529 1215.8214 0.117999 -358.845034 -358.836471 -358.835527 -358.878637 29.373 -1479.465419 -1487.423488 -1495.721040 -1379.811970 7062 gdb_7063 C(C#N)C(CC#N)N 6.44641 0.920760 0.859100 4.0784 66.23 -0.2717 0.0005 0.2722 1258.1410 0.118904 -358.867180 -358.858535 -358.857591 -358.900917 30.024 -1493.362233 -1501.268847 -1509.566398 -1393.792870 7063 gdb_7064 C#CCC(CC#C)O 6.60234 0.916780 0.856290 1.7616 73.00 -0.2549 0.0312 0.2862 1304.0142 0.126286 -346.530785 -346.521389 -346.520445 -346.565072 33.611 -1591.750625 -1600.075786 -1608.966334 -1486.509208 7064 gdb_7065 OC(CC#C)CC#N 6.73559 0.918990 0.856790 4.6762 67.89 -0.2742 0.0135 0.2877 1274.2599 0.116147 -362.638458 -362.629471 -362.628527 -362.672509 31.429 -1510.712230 -1518.404863 -1526.702414 -1411.700095 7065 gdb_7066 C(C#N)C(CC#N)O 6.84158 0.919710 0.857000 4.9218 62.83 -0.3101 -0.0045 0.3056 1246.1029 0.105973 -378.744404 -378.735836 -378.734892 -378.778189 29.289 -1428.590127 -1435.656506 -1443.361061 -1335.788448 7066 gdb_7067 CC(CC#C)NC=O 3.37059 1.294040 0.997130 3.3250 71.26 -0.2498 0.0257 0.2755 1154.4977 0.140073 -363.860356 -363.851203 -363.850259 -363.894531 32.562 -1649.612602 -1658.978174 -1668.461717 -1537.307316 7067 gdb_7068 CC(CC#C)OC=N 2.10081 1.865310 1.045480 3.3572 72.25 -0.2532 0.0281 0.2813 1120.2990 0.139226 -363.830593 -363.821330 -363.820385 -363.865070 32.622 -1630.936052 -1640.232597 -1649.715513 -1518.820274 7068 gdb_7069 CC(CC#C)OC=O 2.12092 1.870000 1.050220 4.1018 67.55 -0.2715 0.0114 0.2828 1095.6345 0.127137 -383.734522 -383.725502 -383.724558 -383.768657 31.527 -1582.921573 -1591.482051 -1600.372598 -1477.328751 7069 gdb_7070 CC(CC#N)NC=O 2.47144 1.586610 1.086110 5.6112 66.23 -0.2618 0.0187 0.2805 1084.4153 0.129528 -379.967060 -379.958086 -379.957142 -380.002489 30.648 -1567.966151 -1576.554867 -1585.445414 -1462.825135 7070 gdb_7071 CC(CC#N)OC=N 2.13366 1.860170 1.052000 4.4189 67.50 -0.2695 0.0123 0.2818 1094.9253 0.128991 -379.937717 -379.928844 -379.927899 -379.971983 30.522 -1549.553154 -1558.205248 -1567.095168 -1443.682346 7071 gdb_7072 CC(CC#N)OC=O 2.22139 1.759780 1.038870 5.8460 62.89 -0.2872 -0.0024 0.2848 1086.1043 0.116709 -399.840501 -399.831772 -399.830828 -399.874805 29.524 -1500.820178 -1508.674081 -1516.971632 -1401.710779 7072 gdb_7073 CC(CC=O)CC#C 6.38615 0.854950 0.800590 2.2213 74.83 -0.2523 -0.0255 0.2268 1387.8874 0.150053 -347.786087 -347.776560 -347.775616 -347.821021 33.451 -1751.612307 -1761.632371 -1771.708911 -1633.405927 7073 gdb_7074 CC(CC=O)CC#N 6.45025 0.855890 0.800960 2.2544 69.61 -0.2642 -0.0372 0.2271 1358.0483 0.139848 -363.893886 -363.884724 -363.883780 -363.928674 31.345 -1670.652979 -1680.012903 -1689.496446 -1558.732356 7074 gdb_7075 CN(CC=O)CC#C 6.63211 0.881510 0.837290 2.3954 71.92 -0.2346 -0.0297 0.2049 1334.2330 0.138347 -363.812518 -363.803245 -363.802301 -363.846941 32.398 -1619.593826 -1628.884097 -1638.367641 -1507.444163 7075 gdb_7076 CN(CC=O)CC#N 6.55607 0.885390 0.842340 2.1420 66.75 -0.2535 -0.0419 0.2116 1302.3826 0.128057 -379.918912 -379.909973 -379.909029 -379.953253 30.374 -1537.752848 -1546.363526 -1555.254074 -1431.929102 7076 gdb_7077 OC(CC=O)CC#C 6.38051 0.854830 0.805730 2.9553 67.93 -0.2479 -0.0260 0.2220 1360.9616 0.126303 -383.709100 -383.699733 -383.698789 -383.743991 32.393 -1566.969039 -1575.311771 -1584.202319 -1461.850614 7077 gdb_7078 OC(CC=O)CC#N 7.14891 0.872050 0.816970 3.6044 62.79 -0.2671 -0.0377 0.2294 1307.8127 0.116148 -399.817034 -399.808114 -399.807170 -399.851567 30.171 -1486.094424 -1493.828473 -1502.126024 -1387.128725 7078 gdb_7079 CC(CC=O)CC=O 6.48598 0.808150 0.760170 2.1355 69.82 -0.2523 -0.0386 0.2137 1433.0397 0.149748 -384.962669 -384.953047 -384.952103 -384.998565 32.333 -1725.743249 -1735.703072 -1745.779611 -1607.884508 7079 gdb_7080 CC(CC=O)NC=O 2.21775 1.828410 1.148350 4.6606 66.17 -0.2466 -0.0177 0.2288 1057.5653 0.139868 -401.038147 -401.028903 -401.027958 -401.073360 31.496 -1624.502202 -1633.810043 -1643.292959 -1512.592247 7080 gdb_7081 CC(CC=O)OC=N 3.05644 1.161900 0.891080 3.4488 68.11 -0.2520 -0.0283 0.2237 1265.5039 0.139114 -401.007398 -400.998071 -400.997127 -401.042935 31.445 -1605.206928 -1614.462685 -1623.946229 -1493.500285 7081 gdb_7082 CC(CC=O)OC=O 2.88484 1.204390 0.900110 3.5170 63.33 -0.2598 -0.0353 0.2245 1232.0311 0.126875 -420.910174 -420.901015 -420.900071 -420.945689 30.450 -1556.468931 -1564.941558 -1573.832105 -1451.486048 7082 gdb_7083 CN(CC=O)CC=O 6.75948 0.821590 0.781270 0.2814 66.73 -0.2439 -0.0428 0.2010 1394.6470 0.138091 -400.991697 -400.982372 -400.981428 -401.026811 31.370 -1595.354409 -1604.611422 -1614.094965 -1483.382330 7083 gdb_7084 C(C=O)C(CC=O)O 6.94426 0.828770 0.784940 2.7535 62.77 -0.2539 -0.0367 0.2172 1373.0494 0.126293 -420.888576 -420.879309 -420.878365 -420.923762 31.078 -1542.915992 -1551.320847 -1560.211395 -1437.726658 7084 gdb_7085 CCN=C(C)NC=O 5.69365 0.952050 0.867050 1.7829 76.38 -0.2463 -0.0124 0.2339 1343.4400 0.152410 -381.160474 -381.151057 -381.150112 -381.196197 32.401 -1688.992557 -1699.080391 -1709.156303 -1570.665067 7085 gdb_7086 CCN=C(N)NC=O 5.62711 1.025380 0.941630 0.8164 71.09 -0.2253 -0.0086 0.2167 1246.6179 0.142244 -397.224099 -397.215199 -397.214254 -397.258140 31.694 -1580.313646 -1589.836722 -1599.319638 -1467.308060 7086 gdb_7087 CC#CC(=O)CCO 5.27315 0.788480 0.694740 2.1369 72.28 -0.2555 -0.0463 0.2092 1580.6028 0.126924 -383.727882 -383.717933 -383.716988 -383.766445 32.298 -1578.754913 -1586.732435 -1595.622355 -1475.940701 7087 gdb_7088 CCCC(=O)C#CC 5.07471 0.789730 0.695060 3.3697 79.71 -0.2518 -0.0429 0.2089 1646.9415 0.150268 -347.808210 -347.797994 -347.797050 -347.846700 33.593 -1765.494689 -1775.082399 -1785.158939 -1649.519731 7088 gdb_7089 CCNC(=O)C#CC 5.29303 0.842530 0.772660 3.9165 77.36 -0.2463 -0.0129 0.2333 1517.2831 0.140048 -363.876066 -363.866071 -363.865127 -363.914395 32.870 -1659.470768 -1668.307978 -1677.791521 -1549.772155 7089 gdb_7090 CCOC(=N)C#CC 4.89763 0.875820 0.753430 1.9166 77.87 -0.2517 -0.0148 0.2369 1522.8353 0.139897 -363.851718 -363.842014 -363.841069 -363.888494 32.404 -1644.192179 -1653.211994 -1662.694910 -1533.519044 7090 gdb_7091 CCOC(=O)C#CC 5.05596 0.873830 0.755590 2.3544 73.24 -0.2622 -0.0282 0.2340 1506.5802 0.127548 -383.752982 -383.743325 -383.742381 -383.792102 31.452 -1594.505389 -1602.666144 -1611.556691 -1492.040699 7091 gdb_7092 CC#CC(=O)COC 5.39871 0.823460 0.724210 4.4623 73.37 -0.2549 -0.0458 0.2091 1548.4183 0.126504 -383.714219 -383.704362 -383.703418 -383.751845 31.717 -1570.181258 -1578.216510 -1587.107058 -1466.779070 7092 gdb_7093 CCCC(=O)CC#C 7.93601 0.807300 0.747190 2.6722 74.84 -0.2470 -0.0142 0.2328 1514.7905 0.149784 -347.795566 -347.785778 -347.784834 -347.831662 33.761 -1757.560465 -1767.416749 -1777.493289 -1640.083250 7093 gdb_7094 CCCC(=O)CC#N 8.03972 0.807470 0.747350 5.7051 69.88 -0.2705 -0.0339 0.2366 1484.7639 0.139493 -363.902524 -363.893074 -363.892130 -363.939356 31.683 -1676.073401 -1685.252603 -1694.736147 -1565.435407 7094 gdb_7095 CCNC(=O)CC#C 3.01051 1.296110 0.965230 3.1530 71.73 -0.2440 0.0319 0.2758 1211.6206 0.140075 -363.869336 -363.859972 -363.859027 -363.904995 32.672 -1655.247633 -1664.480800 -1673.963716 -1543.873570 7095 gdb_7096 CCNC(=O)CC#N 3.04787 1.302260 0.972090 1.2866 66.97 -0.2662 0.0129 0.2791 1182.4560 0.129751 -379.976036 -379.967016 -379.966072 -380.011578 30.658 -1573.598672 -1582.158522 -1591.049070 -1468.528565 7096 gdb_7097 CCOC(=N)CC#C 7.69879 0.894320 0.813320 1.0984 71.95 -0.2635 0.0315 0.2950 1387.7217 0.139738 -363.842780 -363.833555 -363.832611 -363.877327 32.363 -1638.583504 -1647.903895 -1657.387438 -1526.511651 7097 gdb_7098 CCOC(=N)CC#N 7.68508 0.897180 0.815580 3.8914 67.10 -0.2801 0.0122 0.2923 1356.5578 0.129356 -379.948858 -379.939978 -379.939034 -379.983284 30.365 -1556.544232 -1565.191934 -1574.082481 -1450.773825 7098 gdb_7099 CCOC(=O)CC#C 3.97327 1.197190 0.999380 1.5605 67.04 -0.2586 0.0097 0.2683 1178.7527 0.127544 -383.743140 -383.734023 -383.733079 -383.778535 31.392 -1588.329445 -1596.829055 -1605.719602 -1483.527285 7099 gdb_7100 CCOC(=O)CC#N 8.05611 0.892400 0.815600 5.6532 62.99 -0.2933 -0.0066 0.2868 1347.2193 0.116846 -399.850285 -399.841382 -399.840438 -399.885499 29.572 -1506.959726 -1514.704442 -1523.001994 -1408.421360 7100 gdb_7101 COCC(=O)CC#C 2.72815 1.486280 1.146950 1.7165 66.70 -0.2397 -0.0310 0.2087 1075.4054 0.126658 -383.702881 -383.693580 -383.692636 -383.738272 31.761 -1563.066561 -1571.450708 -1580.341256 -1458.261890 7101 gdb_7102 COCC(=O)CC#N 8.29654 0.847390 0.785340 6.4782 63.71 -0.2737 -0.0371 0.2366 1386.9658 0.115613 -399.807207 -399.798105 -399.797161 -399.842502 29.867 -1479.927893 -1487.547735 -1495.845287 -1381.440356 7102 gdb_7103 C#CCC(=O)CCO 8.30825 0.808410 0.746830 1.5042 67.31 -0.2511 -0.0182 0.2329 1445.1263 0.126333 -383.715531 -383.705919 -383.704975 -383.752699 32.484 -1571.004550 -1579.193542 -1588.084089 -1467.314962 7103 gdb_7104 C(CO)C(=O)CC#N 8.37778 0.808770 0.747730 4.8752 62.45 -0.2748 -0.0378 0.2370 1414.6223 0.116099 -399.822183 -399.812972 -399.812028 -399.858245 30.397 -1489.325468 -1496.876911 -1505.174463 -1391.319230 7104 gdb_7105 CCCC(=N)NC=O 7.06993 0.861950 0.779310 4.4721 71.14 -0.2504 -0.0187 0.2317 1446.0517 0.153432 -381.163789 -381.154674 -381.153729 -381.198356 31.732 -1691.072749 -1701.350091 -1711.426003 -1572.019859 7105 gdb_7106 CCCC(=N)OC=O 6.30296 0.835810 0.759410 2.0851 67.61 -0.2872 -0.0254 0.2618 1470.0608 0.139890 -401.034163 -401.025048 -401.024104 -401.068956 31.101 -1622.002206 -1631.390996 -1640.874539 -1509.828697 7106 gdb_7107 CCCC(=O)CC=O 4.81794 0.838910 0.772800 2.6221 70.45 -0.2488 -0.0379 0.2109 1490.8320 0.150235 -384.975609 -384.966051 -384.965107 -385.011701 32.339 -1733.863215 -1743.863199 -1753.939738 -1616.127467 7107 gdb_7108 CCCC(=O)NC=N 7.25894 0.857310 0.777740 4.8956 72.47 -0.2385 -0.0098 0.2287 1464.6879 0.152733 -381.157322 -381.147833 -381.146889 -381.193230 32.268 -1687.014648 -1697.057302 -1707.133842 -1568.803248 7108 gdb_7109 CCCC(=O)NC=O 7.34586 0.855430 0.777170 5.5027 67.62 -0.2491 -0.0277 0.2214 1439.6459 0.140323 -401.057572 -401.048312 -401.047368 -401.092956 31.211 -1636.691564 -1645.989365 -1655.472908 -1524.888913 7109 gdb_7110 CCCC(=O)OC=N 7.19412 0.832870 0.756830 1.2038 68.44 -0.2748 -0.0211 0.2536 1484.3306 0.140128 -401.042584 -401.033374 -401.032430 -401.077683 31.084 -1627.286459 -1636.615636 -1646.099179 -1515.304968 7110 gdb_7111 CCNC(=O)CC=O 5.89029 0.865700 0.816410 3.8913 67.72 -0.2467 -0.0260 0.2207 1405.6316 0.140027 -401.045556 -401.036162 -401.035218 -401.081784 31.595 -1629.151416 -1638.365131 -1647.848674 -1517.878383 7111 gdb_7112 CCNC(=O)NC=N 6.40545 0.898960 0.854650 2.8605 70.81 -0.2468 0.0091 0.2558 1367.1430 0.142313 -397.231709 -397.222468 -397.221524 -397.266695 31.809 -1585.088989 -1594.398085 -1603.881629 -1472.676399 7112 gdb_7113 CCNC(=O)NC=O 7.10654 0.916120 0.836070 6.4203 65.50 -0.2497 -0.0061 0.2436 1345.8341 0.129391 -417.117898 -417.108654 -417.107709 -417.154239 30.907 -1525.942501 -1534.361161 -1543.251081 -1421.117750 7113 gdb_7114 CCNC(=O)OC=N 6.50330 0.916410 0.858200 2.3305 66.04 -0.2661 0.0056 0.2717 1344.4066 0.129754 -417.107069 -417.098068 -417.097124 -417.142448 30.347 -1519.147206 -1527.718351 -1536.608899 -1413.718791 7114 gdb_7115 CCOC(=N)CC=O 3.68369 1.064440 0.885050 2.2159 67.70 -0.2541 -0.0313 0.2229 1302.0527 0.139734 -401.019485 -401.010266 -401.009322 -401.054886 31.204 -1612.791629 -1622.115158 -1631.598701 -1500.999645 7115 gdb_7116 CCOC(=N)NC=O 7.15861 0.959120 0.854820 3.9257 64.54 -0.2598 -0.0127 0.2470 1307.4714 0.130023 -417.101468 -417.092779 -417.091835 -417.135385 29.953 -1515.632528 -1524.399456 -1533.290004 -1409.286695 7116 gdb_7117 CCOC(=O)CC=O 5.48260 0.891440 0.812870 3.1483 63.50 -0.2575 -0.0307 0.2269 1388.3464 0.127314 -420.924011 -420.914858 -420.913914 -420.959673 30.347 -1565.151773 -1573.628165 -1582.518712 -1460.261134 7117 gdb_7118 CCOC(=O)NC=N 7.33647 0.952560 0.852060 4.1256 65.80 -0.2529 0.0008 0.2537 1326.1363 0.129773 -417.101280 -417.092304 -417.091360 -417.135970 30.267 -1515.514556 -1524.101389 -1532.991937 -1409.653788 7118 gdb_7119 CCOC(=O)NC=O 7.42526 0.951300 0.852240 5.0684 61.07 -0.2626 -0.0170 0.2456 1300.9501 0.117402 -437.001710 -436.992948 -436.992004 -437.036212 29.176 -1465.304424 -1473.136991 -1481.434542 -1366.063248 7119 gdb_7120 C[NH2+]CC(=O)[CH-]C=O 7.88719 0.793440 0.737860 7.0835 73.69 -0.2244 -0.0316 0.1928 1494.5237 0.141351 -401.006979 -400.998114 -400.997170 -401.041024 30.868 -1604.944001 -1614.489668 -1623.973212 -1492.301116 7120 gdb_7121 CNCC(=O)OC=N 6.29038 0.938520 0.890700 1.1452 64.60 -0.2342 -0.0254 0.2089 1298.9944 0.129298 -417.076141 -417.067190 -417.066245 -417.110679 30.226 -1499.739607 -1508.342128 -1517.232048 -1393.783458 7121 gdb_7122 COCC(=N)NC=O 4.99159 1.072370 0.897390 4.9761 64.72 -0.2511 -0.0217 0.2295 1245.6273 0.129936 -417.077292 -417.068522 -417.067577 -417.111495 29.744 -1500.461870 -1509.177970 -1518.067890 -1394.295505 7122 gdb_7123 COCC(=N)OC=O 3.25594 1.291290 1.096420 2.4381 60.01 -0.2738 -0.0335 0.2403 1095.6886 0.116272 -436.940172 -436.931288 -436.930344 -436.975455 29.198 -1426.688775 -1434.444786 -1442.742337 -1327.937683 7123 gdb_7124 COCC(=O)CC=O 4.29176 0.978620 0.821680 4.4932 63.07 -0.2478 -0.0313 0.2166 1346.2314 0.125910 -420.884191 -420.874684 -420.873740 -420.920672 30.814 -1540.164365 -1548.418618 -1557.309166 -1435.787655 7124 gdb_7125 COCC(=O)NC=N 7.66594 0.900300 0.813960 5.9650 66.27 -0.2415 -0.0123 0.2292 1369.9905 0.128650 -417.061632 -417.052369 -417.051425 -417.097149 30.552 -1490.635079 -1499.041817 -1507.932365 -1385.293261 7125 gdb_7126 COCC(=O)NC=O 7.76643 0.898250 0.813400 6.5460 61.50 -0.2526 -0.0305 0.2221 1345.2121 0.116247 -436.961688 -436.952659 -436.951714 -436.996749 29.493 -1440.190258 -1447.855281 -1456.152205 -1341.299860 7126 gdb_7127 COCC(=O)OC=N 7.63823 0.873910 0.791990 1.2570 62.09 -0.2732 -0.0240 0.2492 1387.0673 0.116156 -436.947782 -436.938818 -436.937873 -436.982566 29.320 -1431.464118 -1439.169929 -1447.466853 -1332.399900 7127 gdb_7128 C(CO)C(=N)NC=O 7.32670 0.863740 0.780100 3.2126 63.72 -0.2534 -0.0215 0.2318 1375.3176 0.130034 -417.084339 -417.075441 -417.074497 -417.118679 30.476 -1504.883926 -1513.519705 -1522.410253 -1398.803530 7128 gdb_7129 OCCC(=N)OC=O 6.60555 0.834550 0.758790 2.7578 60.32 -0.2746 -0.0284 0.2462 1402.6713 0.116430 -436.953847 -436.944944 -436.943999 -436.988434 29.848 -1435.269960 -1443.014049 -1451.310973 -1336.082123 7129 gdb_7130 C(CO)C(=O)CC=O 5.16094 0.827320 0.765330 2.4597 63.11 -0.2513 -0.0394 0.2119 1433.6513 0.126724 -420.895270 -420.885912 -420.884968 -420.931219 31.101 -1547.116537 -1555.464289 -1564.354837 -1442.405993 7130 gdb_7131 C(CO)C(=O)NC=N 7.52875 0.859020 0.778470 3.5999 64.99 -0.2415 -0.0128 0.2287 1393.9195 0.129315 -417.077518 -417.068243 -417.067299 -417.113141 31.005 -1500.603687 -1509.002895 -1517.893443 -1395.328385 7131 gdb_7132 C(CO)C(=O)NC=O 7.62028 0.857150 0.777900 4.3275 60.22 -0.2522 -0.0308 0.2214 1368.9205 0.116883 -436.977556 -436.968507 -436.967563 -437.012715 29.952 -1450.147571 -1457.800043 -1466.097595 -1351.318669 7132 gdb_7133 OCCC(=O)OC=N 7.52163 0.833090 0.757010 2.0716 61.13 -0.2769 -0.0243 0.2525 1415.0860 0.116683 -436.961849 -436.952873 -436.951928 -436.996664 29.800 -1440.291287 -1447.989568 -1456.286492 -1341.246522 7133 gdb_7134 CCCC(=O)CCC 6.63774 0.721930 0.667050 2.3505 79.61 -0.2397 -0.0054 0.2343 1771.7760 0.197375 -350.243428 -350.232881 -350.231937 -350.280524 36.263 -2037.912661 -2050.846877 -2063.295400 -1894.321032 7134 gdb_7135 CCCC(=O)CCO 6.89158 0.721160 0.666170 1.0637 72.23 -0.2438 -0.0091 0.2346 1699.2082 0.174010 -386.163476 -386.153184 -386.152240 -386.200164 34.968 -1851.408829 -1862.725326 -1873.987858 -1720.676114 7135 gdb_7136 CCCC(=O)COC 6.96088 0.753190 0.695440 3.4067 73.44 -0.2427 -0.0083 0.2343 1668.1378 0.173420 -386.149379 -386.139116 -386.138171 -386.186115 34.440 -1842.562834 -1853.897529 -1865.159433 -1711.860240 7136 gdb_7137 CCCC(=O)NCC 5.28513 0.805570 0.773270 3.2990 77.33 -0.2400 0.0375 0.2775 1592.3245 0.187352 -366.311995 -366.301716 -366.300772 -366.349263 35.395 -1932.334899 -1944.548107 -1956.403635 -1795.228575 7137 gdb_7138 CCCC(=O)OCC 6.33564 0.801430 0.727390 1.7305 73.00 -0.2645 0.0214 0.2860 1614.8855 0.174617 -386.192519 -386.182452 -386.181508 -386.229129 34.178 -1869.633573 -1881.091259 -1892.353791 -1738.851912 7138 gdb_7139 CCNC(=O)CCO 5.67698 0.797300 0.761270 2.2726 69.89 -0.2431 0.0345 0.2777 1535.5589 0.163870 -402.232298 -402.222192 -402.221248 -402.269576 34.169 -1745.991082 -1756.535115 -1767.204651 -1622.005971 7139 gdb_7140 CCNC(=O)COC 3.53761 1.054330 0.864380 3.3501 70.56 -0.2410 0.0396 0.2806 1381.5886 0.163874 -402.225661 -402.215757 -402.214813 -402.262054 33.429 -1741.826305 -1752.497095 -1763.166631 -1617.285848 7140 gdb_7141 CCNC(=O)NCC 6.44101 0.812010 0.755620 3.5388 74.87 -0.2361 0.0688 0.3049 1577.6554 0.176173 -382.369630 -382.359380 -382.358436 -382.406727 35.103 -1819.897209 -1831.239434 -1842.501966 -1689.060955 7141 gdb_7142 CCNC(=O)OCC 5.73760 0.886140 0.832800 2.3231 70.15 -0.2470 0.0654 0.3124 1456.9584 0.164069 -402.254154 -402.244276 -402.243332 -402.290527 33.561 -1759.705918 -1770.393024 -1781.062560 -1635.152912 7142 gdb_7143 CCOC(=N)CCO 3.52319 0.989820 0.815690 1.6054 69.91 -0.2560 0.0290 0.2850 1419.2649 0.164074 -402.206670 -402.196939 -402.195995 -402.242336 33.574 -1729.909281 -1740.688631 -1751.358166 -1604.912626 7143 gdb_7144 CCOC(=N)COC 6.54899 0.837810 0.756870 2.1665 70.77 -0.2574 0.0385 0.2960 1530.0349 0.163345 -402.199112 -402.189285 -402.188341 -402.234821 33.196 -1725.166568 -1735.885677 -1746.555212 -1600.196896 7144 gdb_7145 CCOC(=N)OCC 5.73649 0.894950 0.789470 1.4112 70.64 -0.2533 0.0639 0.3172 1488.4609 0.163542 -402.217281 -402.207607 -402.206663 -402.252679 33.228 -1736.567779 -1747.382897 -1758.052432 -1611.402951 7145 gdb_7146 CCOC(=O)CCO 6.59489 0.800800 0.726960 0.6032 65.69 -0.2672 0.0180 0.2852 1544.5773 0.151240 -422.112319 -422.102499 -422.101555 -422.148488 32.890 -1682.974118 -1692.809066 -1702.885606 -1565.030664 7146 gdb_7147 CCOC(=O)CNC 5.54711 0.902900 0.861710 1.8050 69.16 -0.2235 0.0168 0.2403 1414.9575 0.163942 -402.226687 -402.216925 -402.215981 -402.262460 33.251 -1742.470129 -1753.230026 -1763.899561 -1617.540617 7147 gdb_7148 CCOC(=O)COC 6.65945 0.839370 0.759600 2.7795 66.66 -0.2622 0.0184 0.2806 1515.3408 0.150634 -422.098045 -422.088200 -422.087255 -422.134447 32.413 -1674.017054 -1683.836315 -1693.912227 -1556.219810 7148 gdb_7149 COCC(=O)CCO 7.31707 0.751630 0.693370 2.1213 66.03 -0.2471 -0.0122 0.2349 1598.0336 0.150026 -422.069380 -422.059314 -422.058370 -422.106172 33.167 -1656.029509 -1665.710090 -1675.786630 -1538.476993 7149 gdb_7150 COCC(=O)COC 7.35984 0.786490 0.725080 4.4480 67.19 -0.2459 -0.0121 0.2338 1567.5617 0.149533 -422.054365 -422.044418 -422.043474 -422.090373 32.628 -1646.607461 -1656.362716 -1666.439256 -1528.562978 7150 gdb_7151 C(CO)C(=O)CCO 7.16354 0.720150 0.665070 0.2333 64.89 -0.2479 -0.0129 0.2350 1627.0430 0.150629 -422.083396 -422.073356 -422.072412 -422.119699 33.675 -1664.824675 -1674.521572 -1684.598111 -1546.965307 7151 gdb_7152 CC#CC(C)CCO 4.03862 0.797940 0.691700 1.2309 80.76 -0.2408 0.0622 0.3030 1650.5814 0.174161 -348.981232 -348.970539 -348.969595 -349.018835 36.129 -1873.724931 -1884.790425 -1896.052956 -1743.822411 7152 gdb_7153 CC#CC(O)CCO 4.48766 0.791060 0.698380 0.7266 73.56 -0.2500 0.0389 0.2888 1606.1870 0.150594 -384.905905 -384.895478 -384.894534 -384.943028 34.917 -1690.123328 -1699.578006 -1709.654546 -1573.034541 7153 gdb_7154 CCCC(C)C#CC 3.93739 0.798760 0.692700 0.0702 88.15 -0.2389 0.0644 0.3034 1715.7300 0.197605 -313.061838 -313.050927 -313.049983 -313.100334 37.378 -2060.639155 -2073.345584 -2085.794108 -1918.182061 7154 gdb_7155 CCCC(O)C#CC 4.37696 0.791460 0.699770 1.8140 80.99 -0.2476 0.0414 0.2889 1671.1840 0.174022 -348.986255 -348.975627 -348.974683 -349.023531 36.176 -1876.876909 -1887.983191 -1899.245722 -1746.769193 7155 gdb_7156 CCOC(C)C#CC 3.79988 0.882040 0.748760 0.8210 81.79 -0.2403 0.0492 0.2894 1585.6839 0.173278 -348.978367 -348.967682 -348.966737 -349.016214 35.880 -1871.927118 -1882.997632 -1894.259536 -1742.177710 7156 gdb_7157 COCC(C)C#CC 4.45901 0.822920 0.723370 1.1243 81.40 -0.2431 0.0626 0.3057 1613.3423 0.173882 -348.976815 -348.966191 -348.965246 -349.014316 35.579 -1870.953224 -1882.062016 -1893.323920 -1740.986697 7157 gdb_7158 COCC(O)C#CC 2.52038 1.143050 0.824210 2.0791 73.60 -0.2486 0.0374 0.2859 1413.1076 0.150136 -384.896670 -384.886207 -384.885263 -384.934489 34.443 -1684.328282 -1693.760370 -1703.836910 -1567.676242 7158 gdb_7159 CC(CCO)CC#C 5.91769 0.791640 0.736720 1.4539 77.47 -0.2595 0.0524 0.3118 1526.8985 0.174123 -348.971334 -348.961221 -348.960277 -349.006601 35.983 -1867.513847 -1878.943296 -1890.205828 -1736.145466 7159 gdb_7160 CC(CCO)CC#N 5.97173 0.793090 0.737260 3.9757 72.34 -0.2750 0.0325 0.3075 1494.9201 0.163948 -365.080363 -365.070625 -365.069681 -365.115478 33.845 -1787.326355 -1798.101939 -1808.771475 -1662.239966 7160 gdb_7161 CCCC(C)CC#C 5.75609 0.791670 0.737470 0.7521 84.89 -0.2581 0.0557 0.3137 1595.2006 0.197544 -313.051506 -313.041186 -313.040242 -313.086925 37.251 -2054.155732 -2067.233019 -2079.681543 -1909.767793 7161 gdb_7162 CCCC(C)CC#N 5.80930 0.792850 0.737780 4.1319 79.72 -0.3119 0.0356 0.3475 1563.5097 0.187384 -329.160739 -329.150794 -329.149850 -329.196009 35.111 -1974.096251 -1986.519674 -1998.375202 -1835.992188 7162 gdb_7163 CCCC(O)CC#C 6.56802 0.796760 0.747410 1.6779 77.91 -0.2545 0.0493 0.3037 1547.3832 0.173803 -348.976649 -348.966545 -348.965601 -349.011845 36.116 -1870.849058 -1882.284154 -1893.546686 -1739.436123 7163 gdb_7164 CCCC(O)CC#N 6.64235 0.797220 0.747490 4.9948 72.89 -0.2852 0.0298 0.3150 1516.7579 0.163667 -365.085216 -365.075524 -365.074580 -365.120185 33.947 -1790.371656 -1801.176106 -1811.845641 -1665.193650 7164 gdb_7165 CCCN(C)CC#N 5.91166 0.837160 0.785150 4.2237 77.02 -0.2351 0.0234 0.2585 1481.4350 0.175765 -345.186575 -345.176820 -345.175876 -345.221663 34.041 -1841.704402 -1853.357872 -1864.620403 -1709.863506 7165 gdb_7166 CCOC(C)CC#C 2.41838 1.375130 0.937130 1.3842 77.51 -0.2487 0.0579 0.3066 1288.3534 0.173280 -348.972200 -348.962052 -348.961107 -349.008022 35.810 -1868.057270 -1879.464756 -1890.726660 -1737.037156 7166 gdb_7167 CCOC(C)CC#N 2.41412 1.403070 0.947250 4.3583 72.70 -0.2655 0.0376 0.3030 1254.1105 0.163190 -365.081499 -365.071770 -365.070825 -365.116936 33.650 -1788.039205 -1798.820437 -1809.489345 -1663.154874 7167 gdb_7168 CN(CCO)CC#N 3.22729 1.185270 1.033470 4.0183 69.41 -0.2503 0.0161 0.2664 1180.7692 0.153058 -381.109981 -381.100893 -381.099949 -381.144259 32.106 -1657.307745 -1667.602030 -1677.678569 -1538.073505 7168 gdb_7169 COCC(C)CC#C 6.23605 0.833550 0.776740 1.3949 78.27 -0.2550 0.0545 0.3094 1486.5619 0.173708 -348.965572 -348.955490 -348.954546 -349.000758 35.484 -1863.898140 -1875.347042 -1886.609574 -1732.478930 7169 gdb_7170 COCC(C)CC#N 6.30293 0.834890 0.777250 4.6680 73.17 -0.2675 0.0342 0.3017 1455.1385 0.163533 -365.074333 -365.064627 -365.063683 -365.109364 33.350 -1783.542475 -1794.338140 -1805.007676 -1658.403376 7170 gdb_7171 COCC(O)CC#C 4.25109 0.980120 0.833000 2.3099 71.19 -0.2545 0.0505 0.3051 1368.3818 0.150060 -384.889097 -384.879194 -384.878250 -384.924295 34.383 -1679.576157 -1689.359650 -1699.436189 -1561.279415 7171 gdb_7172 COCC(O)CC#N 7.23352 0.843550 0.792690 6.0703 66.36 -0.2809 0.0362 0.3170 1403.6782 0.140331 -400.999914 -400.990620 -400.989675 -401.034575 31.816 -1600.510650 -1609.787116 -1619.270032 -1488.254310 7172 gdb_7173 OCCC(O)CC#C 6.77141 0.796790 0.746470 0.8258 70.45 -0.2566 0.0463 0.3029 1479.2919 0.150422 -384.896658 -384.886766 -384.885822 -384.931725 34.831 -1684.320752 -1694.111148 -1704.187687 -1565.941807 7173 gdb_7174 OCCC(O)CC#N 6.84458 0.797470 0.746830 4.3776 65.49 -0.2750 0.0268 0.3017 1448.4144 0.140262 -401.005008 -400.995527 -400.994583 -401.039845 32.664 -1603.707181 -1612.866302 -1622.349846 -1491.561283 7174 gdb_7175 CC(CCO)CC=O 5.97607 0.751710 0.700980 3.1663 72.51 -0.2488 -0.0209 0.2280 1574.0816 0.173922 -386.148286 -386.138128 -386.137184 -386.184460 34.782 -1841.876967 -1853.277550 -1864.540082 -1710.821712 7175 gdb_7176 CC(CCO)NC=O 2.35006 1.381020 0.962590 2.5243 69.04 -0.2509 0.0305 0.2814 1230.2707 0.163974 -402.224584 -402.214757 -402.213813 -402.260225 33.964 -1741.150477 -1751.869586 -1762.539122 -1616.138134 7176 gdb_7177 CC(CCO)OC=N 3.03278 1.058550 0.826880 2.6308 70.71 -0.2577 0.0223 0.2800 1378.4362 0.163267 -402.195342 -402.185511 -402.184567 -402.230854 33.932 -1722.800859 -1733.517458 -1744.186993 -1597.707567 7177 gdb_7178 CC(CCO)OC=O 2.85545 1.094610 0.833730 3.1715 65.91 -0.2708 0.0051 0.2759 1343.8508 0.150972 -422.098808 -422.089122 -422.088177 -422.134350 32.961 -1674.495844 -1684.414879 -1694.490791 -1556.158942 7178 gdb_7179 CCCC(C)CC=O 5.81288 0.752350 0.702360 2.8442 79.88 -0.2471 -0.0191 0.2280 1643.7668 0.197328 -350.228652 -350.218271 -350.217327 -350.265032 36.058 -2028.640588 -2041.678970 -2054.127494 -1884.599662 7179 gdb_7180 CCCC(C)NC=O 2.55301 1.218190 0.920960 3.5594 76.54 -0.2482 0.0345 0.2827 1338.3961 0.187278 -366.304557 -366.294467 -366.293523 -366.341111 35.238 -1927.667487 -1939.999294 -1951.854822 -1790.113122 7180 gdb_7181 CCCC(C)OC=O 2.73288 1.125120 0.842560 4.0280 73.31 -0.2742 0.0106 0.2847 1394.2675 0.174387 -386.179251 -386.169350 -386.168406 -386.215039 34.179 -1861.307783 -1872.869636 -1884.132168 -1730.010310 7181 gdb_7182 CCCC(O)CC=O 5.73168 0.759520 0.706430 3.3146 72.88 -0.2427 -0.0199 0.2228 1608.3899 0.173894 -386.154951 -386.144903 -386.143959 -386.190776 34.838 -1846.059314 -1857.528924 -1868.791455 -1714.785059 7182 gdb_7183 CCOC(C)CC=O 2.79274 1.122070 0.849020 3.2788 73.22 -0.2403 -0.0171 0.2232 1379.3570 0.173278 -386.150794 -386.140669 -386.139725 -386.187012 34.622 -1843.450760 -1854.872051 -1866.134582 -1712.423115 7183 gdb_7184 CN(CCO)CC=O 3.24397 1.104360 0.960600 2.2790 69.57 -0.2419 -0.0325 0.2094 1252.2392 0.163207 -402.182386 -402.172963 -402.172019 -402.217306 33.007 -1714.670853 -1725.643475 -1736.313010 -1589.206076 7184 gdb_7185 COCC(C)CC=O 6.29480 0.788070 0.737040 3.0668 73.43 -0.2505 -0.0210 0.2294 1535.5593 0.173481 -386.143252 -386.133110 -386.132166 -386.179303 34.316 -1838.718087 -1850.128710 -1861.391242 -1707.585648 7185 gdb_7186 COCC(C)NC=O 4.12058 1.040420 0.927360 4.1258 70.36 -0.2452 0.0367 0.2819 1292.6523 0.163874 -402.219904 -402.210212 -402.209268 -402.255435 33.195 -1738.213735 -1749.017558 -1759.687093 -1613.132366 7186 gdb_7187 COCC(C)OC=N 3.14931 1.245040 1.023270 2.8587 70.87 -0.2529 0.0221 0.2750 1201.7022 0.163100 -402.185397 -402.175660 -402.174716 -402.220770 33.293 -1716.560282 -1727.335867 -1738.005402 -1591.379767 7187 gdb_7188 COCC(C)OC=O 4.53855 0.901880 0.792910 3.7885 67.14 -0.2705 0.0080 0.2786 1422.6642 0.150631 -422.090822 -422.081125 -422.080181 -422.126687 32.392 -1669.484557 -1679.396689 -1689.473229 -1551.350340 7188 gdb_7189 COCC(O)CC=O 4.21278 0.931600 0.803270 3.5631 66.21 -0.2490 -0.0180 0.2310 1400.9457 0.150122 -422.068293 -422.058488 -422.057544 -422.103940 33.053 -1655.347407 -1665.191768 -1675.268307 -1537.076393 7189 gdb_7190 OCCC(O)CC=O 5.88576 0.758330 0.704590 3.1943 65.51 -0.2447 -0.0218 0.2229 1540.2312 0.150495 -422.074730 -422.064899 -422.063955 -422.110402 33.554 -1659.386682 -1669.214728 -1679.291268 -1541.131356 7190 gdb_7191 CC(CCO)CCO 4.88306 0.718000 0.653010 2.6598 75.28 -0.2615 0.0766 0.3381 1714.3020 0.198154 -387.332486 -387.321773 -387.320829 -387.368899 37.258 -1957.121505 -1969.950926 -1982.399450 -1812.845263 7191 gdb_7192 CCCC(C)CCC 4.68010 0.719910 0.656130 0.0897 89.88 -0.2935 0.0861 0.3796 1854.9659 0.245049 -315.492764 -315.481670 -315.480726 -315.529351 39.753 -2330.363858 -2346.509665 -2361.330172 -2159.966927 7192 gdb_7193 CCCC(C)CCO 4.78057 0.719080 0.654640 1.3804 82.57 -0.2610 0.0809 0.3419 1784.4509 0.221625 -351.412680 -351.401793 -351.400849 -351.449117 38.496 -2143.777194 -2158.275162 -2171.909678 -1986.401075 7193 gdb_7194 CCCC(C)COC 5.22130 0.747430 0.686140 0.9171 83.35 -0.2503 0.0868 0.3371 1743.6842 0.221268 -351.407890 -351.397076 -351.396132 -351.444132 37.959 -2140.771426 -2155.315202 -2168.949718 -1983.272942 7194 gdb_7195 CCCC(C)OCC 2.66915 1.052410 0.802840 0.9629 83.21 -0.2458 0.0875 0.3333 1543.3559 0.220822 -351.416770 -351.405922 -351.404978 -351.453327 38.292 -2146.343706 -2160.866147 -2174.500663 -1989.042888 7195 gdb_7196 CCCC(CCC)O 5.58597 0.715230 0.665900 1.2801 82.81 -0.2601 0.0724 0.3325 1805.1952 0.221360 -351.421654 -351.410832 -351.409888 -351.457895 38.569 -2149.408460 -2163.947216 -2177.581732 -1991.909349 7196 gdb_7197 CCCC(O)CCO 5.73205 0.714170 0.664150 0.2259 75.47 -0.2580 0.0707 0.3287 1734.4584 0.197972 -387.341796 -387.331189 -387.330245 -387.377884 37.296 -1962.963614 -1975.859551 -1988.308075 -1818.483431 7197 gdb_7198 CCCC(O)COC 3.19468 0.932830 0.760220 1.7429 75.96 -0.2567 0.0731 0.3298 1566.6505 0.197690 -387.333660 -387.323107 -387.322163 -387.369754 36.777 -1957.858200 -1970.788023 -1983.236547 -1813.381783 7198 gdb_7199 CCOC(C)CCO 2.70691 1.044620 0.799360 1.7884 75.69 -0.2458 0.0814 0.3272 1483.9115 0.197478 -387.337184 -387.326549 -387.325605 -387.373649 37.048 -1960.069542 -1972.947909 -1985.396433 -1815.825931 7199 gdb_7200 CCOC(C)COC 4.90975 0.829820 0.746490 0.1862 76.84 -0.2479 0.0897 0.3376 1599.1812 0.197011 -387.328702 -387.318017 -387.317073 -387.365266 36.549 -1954.747011 -1967.594003 -1980.042526 -1810.565523 7200 gdb_7201 COCC(C)CCO 5.35362 0.746420 0.684630 0.4062 76.07 -0.2515 0.0797 0.3312 1673.3830 0.197843 -387.327874 -387.317260 -387.316315 -387.363972 36.709 -1954.227433 -1967.118978 -1979.566874 -1809.753526 7201 gdb_7202 CC(COC)COC 5.76194 0.779410 0.718840 1.9285 76.83 -0.2495 0.0849 0.3344 1634.3674 0.197270 -387.321767 -387.311118 -387.310174 -387.357991 36.259 -1950.395236 -1963.264818 -1975.713342 -1806.000395 7202 gdb_7203 COCC(O)CCO 3.24831 0.934350 0.761190 0.8363 68.75 -0.2567 0.0709 0.3275 1501.6881 0.174242 -423.253592 -423.243235 -423.242291 -423.289611 35.519 -1771.281577 -1782.556659 -1793.819190 -1639.873035 7203 gdb_7204 COCC(COC)O 3.78919 0.948630 0.793040 1.6707 69.40 -0.2546 0.0764 0.3310 1470.7195 0.174340 -423.248914 -423.238748 -423.237804 -423.284704 34.666 -1768.346090 -1779.741026 -1791.003557 -1636.793848 7204 gdb_7205 C(CO)C(CCO)O 5.88720 0.712830 0.662210 1.3464 68.17 -0.2581 0.0685 0.3265 1664.1213 0.174576 -423.261808 -423.251415 -423.250471 -423.297746 36.020 -1776.437191 -1787.689682 -1798.952214 -1644.977820 7205 gdb_7206 CC#CC(=O)C(=O)C 4.43770 1.115600 0.901390 1.6456 69.88 -0.2447 -0.0921 0.1526 1251.6870 0.102812 -382.546926 -382.537414 -382.536469 -382.584170 30.555 -1465.546014 -1472.020652 -1479.724580 -1375.275080 7206 gdb_7207 CC#CC(=O)C(=N)N 4.51065 1.131380 0.910430 1.1764 71.52 -0.2455 -0.0700 0.1755 1227.1634 0.105354 -378.720016 -378.710969 -378.710025 -378.755315 30.686 -1413.286437 -1420.052239 -1427.756795 -1321.434808 7207 gdb_7208 CC#CC(=O)C(=O)N 4.45635 1.142490 0.914540 0.7270 66.27 -0.2443 -0.0814 0.1628 1206.0237 0.093048 -398.622370 -398.613324 -398.612380 -398.658847 29.833 -1364.283632 -1370.161509 -1377.273068 -1279.908772 7208 gdb_7209 CC#CC(=O)C(C)C 3.94757 1.052130 0.895640 3.4346 78.90 -0.2496 -0.0443 0.2054 1345.3278 0.150267 -347.808305 -347.798166 -347.797222 -347.845235 34.102 -1765.554302 -1775.190331 -1785.266870 -1648.600430 7209 gdb_7210 CC#CC(=O)C(C)O 4.08744 1.071770 0.895440 4.3638 72.43 -0.2640 -0.0605 0.2034 1286.6438 0.126930 -383.737045 -383.727437 -383.726493 -383.773716 32.387 -1584.504778 -1592.696281 -1601.586828 -1480.503319 7210 gdb_7211 CC#CC(=O)N(C)C 4.16316 1.123780 0.899900 3.8024 77.92 -0.2371 -0.0136 0.2235 1293.9204 0.139559 -363.867583 -363.857561 -363.856617 -363.904214 32.933 -1654.147609 -1662.967876 -1672.451420 -1543.383486 7211 gdb_7212 CC#CC(C)C(C)=O 3.45460 1.119500 0.948770 2.9967 76.93 -0.2333 -0.0126 0.2208 1281.3988 0.149782 -347.808293 -347.797995 -347.797051 -347.845450 34.450 -1765.546772 -1775.083026 -1785.159566 -1648.735344 7212 gdb_7213 CC#CC(C)C(N)=O 3.74785 1.150840 0.917430 3.8980 73.72 -0.2349 0.0341 0.2691 1261.0824 0.139899 -363.883071 -363.873155 -363.872211 -363.919344 33.827 -1663.866469 -1672.753251 -1682.236795 -1552.877697 7213 gdb_7214 CC#CC(N)C(N)=O 3.65667 1.177630 0.928380 4.1494 69.90 -0.2328 0.0250 0.2578 1231.4008 0.129265 -379.924935 -379.915276 -379.914332 -379.960395 33.183 -1541.532334 -1549.691206 -1558.581754 -1436.410772 7214 gdb_7215 CC#CC([NH3+])C([O-])=O 3.77064 1.144580 0.923100 5.1819 66.16 -0.2483 0.0145 0.2628 1230.7044 0.117690 -399.804601 -399.795559 -399.794615 -399.840104 30.660 -1478.292605 -1485.950097 -1494.247649 -1379.935589 7215 gdb_7216 CC#CC(O)C(C)=O 3.20876 1.198690 0.969570 3.2819 69.95 -0.2480 -0.0298 0.2182 1227.2522 0.126434 -383.734091 -383.724258 -383.723314 -383.771072 32.661 -1582.651117 -1590.701430 -1599.591977 -1478.844185 7216 gdb_7217 CC#CC(O)C(N)=O 3.63563 1.182450 0.945970 4.4916 66.24 -0.2469 0.0135 0.2603 1208.0584 0.116764 -399.806338 -399.797113 -399.796168 -399.841327 31.867 -1479.382588 -1486.925246 -1495.222170 -1380.703033 7217 gdb_7218 CC#CC(C)C(C)C 3.31354 1.089070 0.862850 0.2123 87.40 -0.2402 0.0625 0.3027 1422.3991 0.197237 -313.062333 -313.051522 -313.050578 -313.099362 37.956 -2060.949772 -2073.718952 -2086.167476 -1917.572123 7218 gdb_7219 CC#CC(C)C(C)O 3.63506 1.015460 0.925970 1.2845 80.12 -0.2363 0.0592 0.2955 1370.3266 0.173803 -348.986454 -348.975900 -348.974956 -349.022969 36.738 -1877.001783 -1888.154501 -1899.417032 -1746.416533 7219 gdb_7220 CC#CC(O)C(C)C 3.45003 1.091550 0.871230 1.9371 80.23 -0.2481 0.0402 0.2883 1377.2431 0.173544 -348.987478 -348.976827 -348.975883 -349.024550 36.855 -1877.644352 -1888.736202 -1899.998733 -1747.408625 7220 gdb_7221 CC#CC(O)C(C)O 4.07787 1.009030 0.939920 2.4651 73.21 -0.2480 0.0330 0.2810 1321.0470 0.150486 -384.914155 -384.903995 -384.903050 -384.950072 35.200 -1695.300277 -1704.922500 -1714.998412 -1577.454715 7221 gdb_7222 CC(=O)C(=O)CC#C 5.16446 1.167600 0.963380 0.6083 64.64 -0.2457 -0.0898 0.1558 1146.3474 0.102291 -382.536306 -382.527229 -382.526285 -382.571257 30.738 -1458.881869 -1465.629473 -1473.334029 -1367.172056 7222 gdb_7223 CC(=O)C(=O)CC#N 5.18091 1.172850 0.967570 4.1048 59.65 -0.2667 -0.1076 0.1592 1117.1782 0.092012 -398.642317 -398.633623 -398.632679 -398.677024 28.666 -1376.800554 -1382.899314 -1390.010874 -1291.315003 7223 gdb_7224 C#CCC(=O)C(=N)N 5.20334 1.199560 0.981320 2.6371 65.98 -0.2524 -0.0585 0.1940 1117.9123 0.104756 -378.710928 -378.702222 -378.701278 -378.744806 30.987 -1407.583636 -1414.563418 -1422.267974 -1314.840315 7224 gdb_7225 C(C#N)C(=O)C(=N)N 5.25806 1.190490 0.977330 3.3133 60.65 -0.2601 -0.0837 0.1764 1093.9697 0.094465 -394.812301 -394.803926 -394.802982 -394.845880 29.104 -1322.591934 -1328.890242 -1336.001802 -1236.038363 7225 gdb_7226 C#CCC(=O)C(=O)N 5.28208 1.192060 0.978230 1.6085 60.93 -0.2467 -0.0702 0.1766 1102.9574 0.092616 -398.612499 -398.603934 -398.602990 -398.646360 29.950 -1358.089491 -1364.269199 -1371.380759 -1272.073067 7226 gdb_7227 C(C#N)C(=O)C(=O)N 5.29519 1.198320 0.982950 4.5942 55.98 -0.2674 -0.0888 0.1785 1073.5475 0.082350 -414.718567 -414.710393 -414.709448 -414.752225 27.862 -1276.043944 -1281.579828 -1288.097764 -1196.277510 7227 gdb_7228 CC(=O)C(=N)NC=N 4.77064 1.307320 1.032570 2.0758 66.23 -0.2476 -0.0634 0.1842 1089.4325 0.118755 -396.016701 -396.008317 -396.007373 -396.050056 29.275 -1450.512154 -1458.581920 -1466.879471 -1350.447059 7228 gdb_7229 CC(=O)C(=N)NC=O 4.80769 1.305880 1.033400 1.7839 61.28 -0.2598 -0.0766 0.1831 1067.1142 0.106233 -415.915014 -415.906784 -415.905840 -415.948311 28.253 -1398.973585 -1406.251434 -1413.955990 -1305.609658 7229 gdb_7230 CC(=O)C(=N)OC=O 3.88551 1.492660 1.107440 3.4468 58.56 -0.2832 -0.0890 0.1943 1003.5646 0.092518 -435.775202 -435.766900 -435.765956 -435.808867 27.956 -1323.511235 -1329.855351 -1336.966910 -1237.115796 7230 gdb_7231 CC(=O)C(=O)NC=N 4.81734 1.285320 1.020910 2.4085 62.90 -0.2429 -0.0779 0.1650 1089.8646 0.105646 -415.904753 -415.896201 -415.895257 -415.938658 28.820 -1392.534715 -1399.610506 -1407.315062 -1299.552314 7231 gdb_7232 CC(=O)C(=O)NC=O 4.86168 1.282910 1.021370 3.2044 57.65 -0.2548 -0.0912 0.1636 1067.3502 0.093115 -435.803163 -435.794774 -435.793830 -435.836956 27.858 -1341.057014 -1347.346537 -1354.458096 -1254.741896 7232 gdb_7233 CC(=O)C(=O)OC=N 4.70725 1.329560 1.088030 1.3441 57.29 -0.2570 -0.0817 0.1753 1040.9589 0.091968 -435.769550 -435.760889 -435.759944 -435.804248 28.259 -1319.964554 -1326.083394 -1333.194326 -1234.217332 7233 gdb_7234 NC(=N)C(=N)OC=O 4.65309 1.267900 1.019820 3.0689 58.88 -0.2478 -0.0616 0.1862 1063.2346 0.094807 -431.945582 -431.937491 -431.936547 -431.978731 28.329 -1269.551108 -1276.027001 -1283.138561 -1182.471685 7234 gdb_7235 C(C=O)C(=O)C(=N)N 5.02680 1.121470 0.936880 4.7495 60.96 -0.2526 -0.0683 0.1843 1155.6276 0.104758 -415.889306 -415.880626 -415.879682 -415.923825 29.753 -1382.841583 -1389.837054 -1397.541609 -1290.244473 7235 gdb_7236 C(=N)NC(=O)C(=N)N 4.47354 1.239630 0.988740 2.3358 65.00 -0.2641 -0.0568 0.2073 1111.8651 0.108813 -412.079849 -412.071875 -412.070931 -412.112593 28.487 -1341.533921 -1348.971785 -1356.676341 -1247.462792 7236 gdb_7237 C(=O)NC(=O)C(=N)N 4.87722 1.325950 1.042550 4.9215 59.09 -0.2564 -0.0579 0.1985 1037.4872 0.095201 -431.979668 -431.971351 -431.970407 -432.013492 28.256 -1290.940380 -1297.274456 -1304.386016 -1204.284525 7237 gdb_7238 NC(=N)C(=O)OC=N 4.63497 1.308260 1.022480 2.6341 60.02 -0.2563 -0.0590 0.1972 1065.1103 0.094625 -431.944631 -431.936418 -431.935474 -431.978073 28.492 -1268.954347 -1275.353684 -1282.465244 -1182.058784 7238 gdb_7239 C(=N)NC(=N)C(=O)N 4.85886 1.341680 1.051370 0.9260 62.44 -0.2484 -0.0407 0.2077 1044.6072 0.108999 -412.093436 -412.085547 -412.084603 -412.125863 28.467 -1350.059886 -1357.551088 -1365.255644 -1255.789836 7239 gdb_7240 C(=O)NC(=N)C(=O)N 4.89786 1.340370 1.052370 1.6981 57.54 -0.2607 -0.0564 0.2043 1022.3411 0.096480 -431.991629 -431.983893 -431.982949 -432.024012 27.453 -1298.446015 -1305.144674 -1312.256233 -1210.885920 7240 gdb_7241 NC(=O)C(=N)OC=O 3.90125 1.549440 1.129480 4.4655 54.95 -0.2812 -0.0651 0.2162 958.5144 0.082688 -451.850836 -451.842965 -451.842021 -451.883821 27.252 -1222.368079 -1228.093471 -1234.612035 -1141.923308 7241 gdb_7242 C(=N)NC(=O)C(=O)N 4.90669 1.319370 1.039780 1.5932 59.16 -0.2442 -0.0548 0.1894 1044.6651 0.096141 -431.982254 -431.974270 -431.973326 -432.015104 27.864 -1292.563118 -1299.106155 -1306.217714 -1205.296069 7242 gdb_7243 C(=O)NC(=O)C(=O)N 4.95455 1.317020 1.040450 3.1452 54.04 -0.2562 -0.0705 0.1858 1022.1478 0.083611 -451.880530 -451.872709 -451.871765 -451.913270 26.905 -1241.001331 -1246.758099 -1253.276663 -1160.402820 7243 gdb_7244 NC(=O)C(=O)OC=N 4.98309 1.261380 1.006580 3.9530 55.08 -0.2632 -0.0695 0.1937 1065.1661 0.082591 -451.849406 -451.841298 -451.840353 -451.882880 27.411 -1221.470741 -1227.047414 -1233.565350 -1141.332822 7244 gdb_7245 [O-]C(=O)C(=N)NC=[NH2+] 4.41397 1.255260 1.001570 9.4088 61.43 -0.2532 -0.0547 0.1985 1084.4478 0.095313 -431.955420 -431.947313 -431.946368 -431.988488 28.301 -1275.724542 -1282.190395 -1289.301327 -1188.594290 7245 gdb_7246 CC(C)C(=O)CC#C 4.58859 1.072370 0.995670 2.7063 74.36 -0.2444 -0.0150 0.2294 1234.8787 0.149748 -347.795044 -347.785312 -347.784368 -347.830221 34.294 -1757.232905 -1767.124330 -1777.200869 -1639.179010 7246 gdb_7247 CC(C)C(=O)CC#N 4.59416 1.082780 0.995560 5.7182 69.37 -0.2672 -0.0343 0.2330 1204.9469 0.139508 -363.901917 -363.892565 -363.891620 -363.936884 32.213 -1675.692503 -1684.933201 -1694.416117 -1563.884205 7247 gdb_7248 CC(O)C(=O)CC#C 3.04889 1.467730 1.162500 2.5935 66.45 -0.2607 -0.0340 0.2267 1045.3595 0.126788 -383.724136 -383.715066 -383.714122 -383.758136 32.466 -1576.404264 -1584.933367 -1593.823914 -1470.726729 7248 gdb_7249 CC(O)C(=O)CC#N 3.07113 1.483620 1.166970 2.5428 61.84 -0.2808 -0.0529 0.2279 1018.2541 0.116287 -399.829452 -399.820673 -399.819729 -399.863402 30.552 -1493.886831 -1501.709358 -1510.006910 -1394.555294 7249 gdb_7250 CN(C)C(=O)CC#C 4.77787 1.184420 0.966270 3.8563 72.60 -0.2405 0.0282 0.2687 1190.2129 0.139083 -363.851880 -363.842181 -363.841237 -363.887301 33.123 -1644.293836 -1653.316788 -1662.800331 -1532.770426 7250 gdb_7251 CN(C)C(=O)CC#N 4.79778 1.190820 0.971390 7.0540 67.60 -0.2574 0.0099 0.2673 1159.7824 0.128878 -379.959471 -379.950158 -379.949214 -379.994622 31.030 -1563.203985 -1571.579975 -1580.470523 -1457.888522 7251 gdb_7252 CC(C)C(=N)NC=O 4.29111 1.196520 1.031960 4.5225 70.63 -0.2497 -0.0201 0.2296 1168.9011 0.153160 -381.163674 -381.154578 -381.153634 -381.197711 32.313 -1691.000586 -1701.289851 -1711.366390 -1571.615116 7252 gdb_7253 CC(C)C(=N)OC=O 4.18582 1.188280 1.005600 1.9930 66.95 -0.2865 -0.0263 0.2603 1170.0880 0.139670 -401.034550 -401.025445 -401.024501 -401.068920 31.659 -1622.245052 -1631.640117 -1641.123660 -1509.806107 7253 gdb_7254 CC(C)C(=O)CC=O 3.48845 1.285620 1.052950 2.2385 69.52 -0.2488 -0.0430 0.2059 1146.6668 0.150185 -384.975241 -384.965683 -384.964738 -385.010626 32.856 -1733.632292 -1743.632275 -1753.708187 -1615.452895 7254 gdb_7255 CC(C)C(=O)NC=N 4.42166 1.044090 0.991480 1.6471 73.22 -0.2550 -0.0170 0.2379 1254.3477 0.153165 -381.171065 -381.161800 -381.160856 -381.205838 32.536 -1695.638505 -1705.821721 -1715.898260 -1576.714881 7255 gdb_7256 CC(C)C(=O)NC=O 4.38453 1.167780 1.042680 5.5235 67.13 -0.2476 -0.0296 0.2180 1161.8839 0.140158 -401.057491 -401.048233 -401.047288 -401.092429 31.764 -1636.640736 -1645.939792 -1655.422708 -1524.558216 7256 gdb_7257 CC(C)C(=O)OC=N 4.38586 1.168810 0.995830 1.0442 67.90 -0.2736 -0.0224 0.2512 1192.5420 0.139960 -401.042912 -401.033693 -401.032748 -401.077627 31.636 -1627.492282 -1636.815811 -1646.298727 -1515.269828 7257 gdb_7258 CC(N)C(=O)NC=O 4.45554 1.187070 1.053730 5.2688 63.77 -0.2443 -0.0352 0.2091 1125.7145 0.129509 -417.100694 -417.091692 -417.090747 -417.134929 31.152 -1515.146836 -1523.717354 -1532.607274 -1409.000551 7258 gdb_7259 CC(N)C(=O)OC=N 4.46936 1.162330 0.996240 1.0470 64.32 -0.2542 -0.0257 0.2285 1167.5412 0.129173 -417.086893 -417.077757 -417.076813 -417.121483 31.182 -1506.486584 -1514.973016 -1523.863563 -1400.563065 7259 gdb_7260 CC(O)C(=N)NC=O 4.31876 1.276870 1.016370 3.6601 63.56 -0.2501 -0.0239 0.2261 1113.5659 0.130010 -417.092283 -417.083671 -417.082727 -417.125851 30.659 -1509.868858 -1518.684104 -1527.574652 -1403.304024 7260 gdb_7261 CC(O)C(=N)OC=O 4.35212 1.173040 0.987160 1.0490 60.44 -0.2741 -0.0398 0.2343 1137.8870 0.116123 -436.960613 -436.951855 -436.950911 -436.994557 30.271 -1439.515686 -1447.350764 -1455.648315 -1339.924360 7261 gdb_7262 CC(O)C(=O)CC=O 3.52338 1.308630 1.062230 1.5400 62.67 -0.2653 -0.0571 0.2083 1090.7830 0.126803 -420.902648 -420.893559 -420.892615 -420.937621 31.225 -1551.746298 -1560.262850 -1569.153398 -1446.423305 7262 gdb_7263 CC(O)C(=O)NC=N 4.50511 1.128900 0.956570 1.6336 65.99 -0.2670 -0.0293 0.2377 1189.9657 0.129793 -417.098275 -417.089532 -417.088588 -417.132091 30.881 -1513.628892 -1522.361934 -1531.252482 -1407.219680 7263 gdb_7264 CC(O)C(=O)NC=O 4.50617 1.219320 1.027610 4.8792 60.28 -0.2663 -0.0438 0.2226 1105.6030 0.116853 -436.984796 -436.976096 -436.975152 -437.018762 30.069 -1454.690736 -1462.562209 -1470.859761 -1355.113216 7264 gdb_7265 CC(O)C(=O)OC=N 4.52326 1.190000 0.994350 1.4017 60.97 -0.2774 -0.0356 0.2418 1138.3596 0.116447 -436.967801 -436.958972 -436.958027 -437.001974 30.210 -1444.026221 -1451.816745 -1460.113669 -1344.578595 7265 gdb_7266 CN(C)C(=O)CC=O 4.51148 1.125760 0.933430 5.0205 67.53 -0.2459 -0.0180 0.2279 1219.5203 0.139318 -401.033498 -401.023902 -401.022958 -401.069211 31.817 -1621.584912 -1630.671870 -1640.155414 -1509.988712 7266 gdb_7267 CN(C)C(=O)NC=N 4.41161 1.217280 0.966270 3.0971 70.93 -0.2416 0.0085 0.2501 1186.9921 0.141873 -397.220994 -397.211566 -397.210622 -397.255901 31.748 -1578.365230 -1587.556982 -1597.040525 -1465.903067 7267 gdb_7268 CN(C)C(=O)NC=O 4.41801 1.301600 1.033860 6.5282 65.45 -0.2459 -0.0062 0.2396 1109.6044 0.129024 -417.107013 -417.097716 -417.096772 -417.141988 30.852 -1519.112065 -1527.497468 -1536.388016 -1413.430137 7268 gdb_7269 CN(C)C(=O)OC=N 4.47321 1.273600 1.003870 2.1682 66.42 -0.2530 0.0048 0.2578 1139.7071 0.129258 -417.097659 -417.088485 -417.087541 -417.132160 30.517 -1513.242346 -1521.704932 -1530.595480 -1407.262979 7269 gdb_7270 CC(C)C(C)CC#C 3.75192 1.111370 0.917000 0.7805 84.39 -0.2574 0.0560 0.3134 1324.0763 0.197300 -313.049303 -313.039047 -313.038103 -313.084353 37.810 -2052.773329 -2065.890777 -2078.339301 -1908.153840 7270 gdb_7271 CC(C)C(C)CC#N 3.77116 1.117410 0.919860 4.1780 79.17 -0.3114 0.0366 0.3481 1293.3689 0.187148 -329.158683 -329.148800 -329.147855 -329.193562 35.664 -1972.806092 -1985.268421 -1997.123321 -1834.456673 7271 gdb_7272 CC(C)C(O)CC#C 3.97115 1.123930 0.930840 1.7579 77.36 -0.2548 0.0503 0.3051 1277.7552 0.173522 -348.975792 -348.965712 -348.964767 -349.010516 36.737 -1870.311282 -1881.761439 -1893.023343 -1738.602163 7272 gdb_7273 CC(C)C(O)CC#N 3.99428 1.128500 0.933420 5.0529 72.31 -0.2844 0.0314 0.3157 1248.1858 0.163406 -365.084509 -365.074859 -365.073915 -365.118955 34.542 -1789.928007 -1800.758812 -1811.428348 -1664.421814 7273 gdb_7274 CC(C)N(C)CC#N 3.89915 1.187910 0.979870 4.2975 76.65 -0.2345 0.0264 0.2610 1222.1034 0.175509 -345.184740 -345.175102 -345.174158 -345.219444 34.561 -1840.552923 -1852.279811 -1863.542343 -1708.471064 7274 gdb_7275 CC(CC#N)N(C)C 2.70450 1.421470 1.183550 4.5315 75.61 -0.2177 0.0391 0.2568 1125.3750 0.175482 -345.188664 -345.178949 -345.178005 -345.223191 34.727 -1843.015268 -1854.693838 -1865.956370 -1710.822340 7275 gdb_7276 CC(O)C(C)CC#C 3.78733 1.129830 0.935260 1.5315 77.14 -0.2540 0.0579 0.3120 1268.5124 0.173638 -348.978599 -348.968620 -348.967676 -349.013129 36.671 -1872.072700 -1883.586235 -1894.848767 -1740.241844 7276 gdb_7277 CC(O)C(C)CC#N 3.52403 1.166030 1.040580 5.3065 72.00 -0.2815 0.0425 0.3240 1187.3505 0.163556 -365.087297 -365.077657 -365.076713 -365.121670 34.505 -1791.677502 -1802.514582 -1813.184118 -1666.125501 7277 gdb_7278 CC(O)C(O)CC#C 4.01784 1.134320 0.943820 0.8149 70.09 -0.2494 0.0499 0.2993 1227.4659 0.149857 -384.903244 -384.893385 -384.892441 -384.937794 35.611 -1688.453527 -1698.264630 -1708.341169 -1569.750159 7278 gdb_7279 CC(O)C(O)CC#N 4.01840 1.140090 0.947320 4.5157 65.18 -0.2717 0.0312 0.3028 1197.9405 0.139732 -401.011905 -401.002488 -401.001544 -401.046174 33.403 -1608.035111 -1617.234393 -1626.717936 -1495.532787 7279 gdb_7280 CC(C)C(C)CC=O 3.76736 1.050190 0.873580 2.8603 79.35 -0.2469 -0.0180 0.2289 1360.9410 0.197046 -350.226754 -350.216433 -350.215489 -350.262676 36.636 -2027.449576 -2040.525609 -2052.974132 -1883.121251 7280 gdb_7281 CC(C)C(C)NC=O 2.85217 1.378770 1.090160 3.6404 76.07 -0.2481 0.0344 0.2825 1177.6855 0.186946 -366.303456 -366.293425 -366.292481 -366.339020 35.827 -1926.976600 -1939.345430 -1951.200957 -1788.801001 7281 gdb_7282 CC(C)C(C)OC=O 2.77688 1.335660 1.099790 4.0080 72.60 -0.2749 0.0105 0.2854 1174.9083 0.174191 -386.178617 -386.168770 -386.167826 -386.213766 34.694 -1860.909942 -1872.505681 -1883.768213 -1729.211491 7282 gdb_7283 CC(C)C(O)CC=O 3.99959 1.068790 0.895480 3.0346 72.24 -0.2483 -0.0168 0.2315 1306.0360 0.173570 -386.155611 -386.145639 -386.144695 -386.190673 35.417 -1846.473470 -1857.990771 -1869.253302 -1714.720426 7283 gdb_7284 CC(O)C(C)CC=O 3.38844 1.107130 1.001970 4.1929 72.28 -0.2448 -0.0154 0.2294 1243.7786 0.173377 -386.154725 -386.144621 -386.143677 -386.190254 35.488 -1845.917497 -1857.351966 -1868.614498 -1714.457499 7284 gdb_7285 CC(O)C(C)NC=O 2.92739 1.380770 1.164410 4.1130 69.16 -0.2448 0.0375 0.2823 1107.4179 0.163644 -402.233279 -402.223609 -402.222665 -402.268075 34.424 -1746.606668 -1757.424296 -1768.093831 -1621.064080 7285 gdb_7286 CC(O)C(C)OC=N 2.94362 1.323910 1.115280 3.3825 70.33 -0.2626 0.0186 0.2812 1150.2550 0.163033 -402.203177 -402.193529 -402.192585 -402.237904 34.285 -1727.717392 -1738.548825 -1749.218361 -1602.131506 7286 gdb_7287 CC(O)C(C)OC=O 2.86327 1.352570 1.115170 3.2381 65.57 -0.2766 0.0014 0.2779 1123.3242 0.150775 -422.106432 -422.096952 -422.096008 -422.141171 33.299 -1679.279972 -1689.328274 -1699.404814 -1560.439180 7287 gdb_7288 CC(O)C(O)CC=O 4.08295 1.072140 0.900180 2.9490 65.28 -0.2492 -0.0188 0.2304 1260.2499 0.149824 -422.082301 -422.072482 -422.071538 -422.117361 34.340 -1664.137553 -1673.973129 -1684.049668 -1545.498191 7288 gdb_7289 CC(=O)C(O)CC#C 3.05305 1.529190 1.098310 2.4741 66.84 -0.2647 -0.0300 0.2347 1053.6931 0.126877 -383.727230 -383.718170 -383.717226 -383.761402 32.268 -1578.345777 -1586.881155 -1595.771702 -1472.776173 7289 gdb_7290 CC(=O)C(O)CC#N 4.28589 1.188400 0.983870 5.1427 62.53 -0.2878 -0.0502 0.2377 1129.9368 0.116236 -399.831989 -399.823153 -399.822208 -399.866167 30.412 -1495.478821 -1503.265580 -1511.562504 -1396.290356 7290 gdb_7291 CC(CC#C)C(C)=O 4.29755 1.100080 1.000790 2.4348 74.17 -0.2440 -0.0159 0.2281 1210.3639 0.149884 -347.799022 -347.789286 -347.788342 -347.834056 34.247 -1759.729136 -1769.618051 -1779.694590 -1641.585507 7291 gdb_7292 CC(CC#C)C(N)=O 4.40251 1.097250 1.033310 3.4474 70.56 -0.2457 0.0261 0.2717 1168.5949 0.139621 -363.871177 -363.861533 -363.860589 -363.906233 33.913 -1656.402877 -1665.460342 -1674.943885 -1544.650427 7292 gdb_7293 CC(CC#N)C(C)=O 4.33725 1.110570 1.000410 3.7971 69.06 -0.2613 -0.0301 0.2312 1180.1225 0.139627 -363.907728 -363.898350 -363.897405 -363.942627 32.142 -1679.338958 -1688.563341 -1698.046257 -1567.487989 7293 gdb_7294 CC(CC#N)C(N)=O 4.46336 1.116370 1.024650 4.9191 65.39 -0.2628 0.0112 0.2740 1138.2771 0.129429 -379.980046 -379.970816 -379.969872 -380.014777 31.780 -1576.114983 -1584.543056 -1593.433604 -1470.535966 7294 gdb_7295 CC(=O)N(C)CC#C 3.73738 1.308690 1.094990 3.3925 71.91 -0.2432 0.0256 0.2688 1110.3775 0.139334 -363.855986 -363.846488 -363.845544 -363.890959 32.932 -1646.870388 -1656.019469 -1665.503012 -1535.065854 7295 gdb_7296 CN(CC#C)C(=O)N 3.93021 1.317480 1.088560 3.6922 67.94 -0.2395 0.0392 0.2787 1081.4549 0.129134 -379.918275 -379.909174 -379.908230 -379.952382 32.292 -1537.353124 -1545.862146 -1554.752694 -1431.382542 7296 gdb_7297 CC(=O)N(C)CC#N 3.71030 1.329510 1.108910 4.5312 66.88 -0.2629 0.0077 0.2707 1077.5373 0.129051 -379.962828 -379.953728 -379.952784 -379.997461 30.850 -1565.310533 -1573.820182 -1582.710730 -1459.670020 7297 gdb_7298 CN(CC#N)C(=O)N 3.90043 1.337230 1.100340 5.4561 62.91 -0.2586 0.0191 0.2776 1049.6964 0.118729 -396.025279 -396.016497 -396.015553 -396.059285 30.307 -1455.894926 -1463.714943 -1472.012495 -1356.238339 7298 gdb_7299 NC(=O)C(O)CC#C 3.26057 1.562950 1.119390 3.6617 63.10 -0.2644 0.0129 0.2772 1012.4600 0.117130 -399.802427 -399.793894 -399.792950 -399.835594 31.412 -1476.928400 -1484.905295 -1493.202846 -1377.105524 7299 gdb_7300 NC(=O)C(O)CC#N 4.46681 1.184070 1.010280 6.0060 58.81 -0.2819 -0.0091 0.2728 1093.0464 0.106286 -415.904565 -415.896050 -415.895106 -415.938278 29.869 -1392.416743 -1399.515752 -1407.220308 -1299.313860 7300 gdb_7301 [NH3+]C(CC#C)C([O-])=O 4.57036 1.192340 0.978270 4.4329 62.71 -0.2585 0.0075 0.2661 1121.7264 0.117886 -399.799486 -399.791029 -399.790085 -399.832852 30.464 -1475.082896 -1483.107481 -1491.405033 -1375.384894 7301 gdb_7302 NC(CC#N)C(N)=O 4.52167 1.201450 0.981170 4.0079 62.06 -0.2547 0.0104 0.2651 1112.4977 0.119309 -396.028442 -396.019820 -396.018876 -396.062070 30.675 -1457.879737 -1465.800156 -1474.097707 -1357.985952 7302 gdb_7303 CC(=O)C(O)CC=O 3.90772 1.150020 0.937700 2.6569 62.84 -0.2514 -0.0404 0.2110 1185.7974 0.126561 -420.904218 -420.894998 -420.894054 -420.939373 31.255 -1552.731487 -1561.165836 -1570.056383 -1447.522701 7303 gdb_7304 CC(CC=O)C(C)=O 4.22456 1.084120 0.924520 3.4287 69.66 -0.2509 -0.0251 0.2258 1243.9692 0.149751 -384.975480 -384.965829 -384.964885 -385.011087 32.971 -1733.782267 -1743.723892 -1753.800431 -1615.742176 7304 gdb_7305 CC(CC=O)C(N)=O 4.19243 1.119160 0.925030 4.2308 66.01 -0.2502 -0.0213 0.2289 1204.5297 0.139688 -401.047006 -401.037583 -401.036639 -401.082437 32.523 -1630.061304 -1639.256821 -1648.740364 -1518.288146 7305 gdb_7306 CC(NC=[NH2+])C([O-])=O 3.80205 1.203270 1.008990 7.1748 65.93 -0.2390 0.0045 0.2435 1149.9019 0.129601 -417.106026 -417.097163 -417.096219 -417.139976 31.338 -1518.492714 -1527.150456 -1536.041003 -1412.167589 7306 gdb_7307 CC(NC=O)C(C)=O 3.96560 1.256060 1.056860 2.7853 66.16 -0.2515 -0.0311 0.2204 1122.1902 0.139887 -401.053282 -401.044088 -401.043144 -401.087702 31.868 -1633.999551 -1643.338767 -1652.822310 -1521.591981 7307 gdb_7308 CC(NC=O)C(N)=O 2.94957 1.717420 1.215930 2.3820 62.36 -0.2411 0.0065 0.2476 983.5233 0.130439 -417.126672 -417.118032 -417.117088 -417.159982 30.965 -1531.448265 -1540.245941 -1549.136488 -1424.721534 7308 gdb_7309 CC(OC=N)C(C)=O 3.67955 1.266420 0.995690 2.3217 67.65 -0.2524 -0.0246 0.2278 1158.3981 0.138652 -401.018552 -401.009088 -401.008144 -401.054134 32.234 -1612.206163 -1621.375952 -1630.859495 -1500.527759 7309 gdb_7310 CC(OC=N)C(N)=O 3.38879 1.364850 1.095240 1.2589 63.69 -0.2463 0.0092 0.2555 1082.1688 0.129034 -417.093755 -417.084682 -417.083738 -417.128598 31.485 -1510.792551 -1519.318516 -1528.209063 -1405.027792 7310 gdb_7311 CC(OC=O)C(C)=O 3.58458 1.284290 1.000350 1.5583 62.95 -0.2606 -0.0316 0.2290 1130.2382 0.126477 -420.921548 -420.912306 -420.911362 -420.956836 31.209 -1563.606218 -1572.026762 -1580.917309 -1458.480891 7311 gdb_7312 CC(OC=O)C(N)=O 3.49143 1.459930 1.073890 6.7774 59.64 -0.2619 -0.0006 0.2612 1050.1789 0.116785 -436.990372 -436.981576 -436.980632 -437.024518 30.617 -1458.189726 -1466.000959 -1474.298510 -1358.725157 7312 gdb_7313 CC(=O)N(C)CC=O 3.95690 1.205130 0.996530 3.9590 67.16 -0.2438 -0.0309 0.2129 1163.8872 0.139060 -401.035471 -401.025972 -401.025028 -401.070871 31.858 -1622.822988 -1631.970814 -1641.454357 -1511.030377 7313 gdb_7314 CN(CC=O)C(=O)N 3.97309 1.222860 1.010820 4.2698 63.07 -0.2395 -0.0288 0.2108 1126.1477 0.128749 -417.098122 -417.088930 -417.087985 -417.133104 31.263 -1513.532883 -1521.984174 -1530.874094 -1407.855347 7314 gdb_7315 NC(=O)C(O)CC=O 4.09813 1.145810 0.953620 3.6051 58.96 -0.2489 -0.0259 0.2231 1152.1187 0.116425 -436.976506 -436.967535 -436.966590 -437.011194 30.859 -1449.488687 -1457.190105 -1465.487029 -1350.364227 7315 gdb_7316 CC([NH+]=CN)C([O-])=O 3.80200 1.203300 1.008990 7.1751 65.93 -0.2390 0.0045 0.2435 1149.8946 0.129599 -417.106028 -417.097165 -417.096220 -417.139977 31.339 -1518.493969 -1527.151711 -1536.041631 -1412.168216 7316 gdb_7317 CC(=O)N(C)C=NC 3.98495 1.222970 0.952390 2.8290 76.15 -0.2409 -0.0130 0.2279 1221.4162 0.152044 -381.159560 -381.150105 -381.149161 -381.193771 32.827 -1688.419014 -1698.483003 -1708.559542 -1569.142730 7317 gdb_7318 CN=CN(C)C(=O)N 4.32630 1.211560 0.958920 2.9440 71.70 -0.2335 0.0113 0.2448 1198.8968 0.141652 -397.224191 -397.215026 -397.214082 -397.257950 32.341 -1580.371376 -1589.728163 -1599.211707 -1467.188833 7318 gdb_7319 CCN=C(C(=O)C)N 3.82558 1.235930 1.020940 1.9740 72.60 -0.2363 -0.0490 0.1873 1187.9419 0.151767 -381.154995 -381.145367 -381.144423 -381.189853 33.876 -1685.554435 -1695.509865 -1705.586405 -1566.684150 7319 gdb_7320 CCN=C(C(=O)N)N 4.06482 1.239730 1.032380 1.8597 68.32 -0.2337 -0.0193 0.2144 1152.6910 0.141793 -397.231362 -397.222097 -397.221153 -397.265572 33.241 -1584.871243 -1594.165279 -1603.648823 -1471.971707 7320 gdb_7321 CC(=O)C(=O)CCO 4.67694 1.032430 0.859050 1.4665 61.97 -0.2418 -0.0835 0.1583 1288.3172 0.126386 -420.903640 -420.894011 -420.893067 -420.939475 31.995 -1552.368787 -1560.546485 -1569.437032 -1447.586707 7321 gdb_7322 CCCC(=O)C(=O)C 4.55818 1.029130 0.857110 0.2305 69.21 -0.2382 -0.0805 0.1577 1354.4395 0.149809 -384.984265 -384.974386 -384.973442 -385.020418 33.287 -1739.294933 -1749.093486 -1759.170026 -1621.597463 7322 gdb_7323 CCCC(=O)C(=N)N 4.56787 1.054970 0.871450 1.8056 70.65 -0.2470 -0.0497 0.1973 1322.6909 0.152376 -381.158266 -381.148839 -381.147895 -381.193156 33.420 -1687.607017 -1697.688576 -1707.765116 -1568.756812 7323 gdb_7324 CCCC(=O)C(=O)N 4.58844 1.052480 0.869700 1.1662 65.63 -0.2392 -0.0607 0.1785 1306.3647 0.140129 -401.060421 -401.051064 -401.050120 -401.095378 32.522 -1638.479337 -1647.716270 -1657.199813 -1526.408740 7324 gdb_7325 CCNC(=N)C(=O)C 4.28973 1.138660 0.915690 0.4708 71.68 -0.2254 -0.0548 0.1706 1277.9201 0.152016 -381.154028 -381.144350 -381.143405 -381.189652 33.419 -1684.947634 -1694.871689 -1704.947601 -1566.558021 7325 gdb_7326 CCNC(=[NH2+])C([O-])=O 4.17668 1.196680 0.941520 9.0649 64.17 -0.2286 -0.0308 0.1978 1196.8370 0.129965 -417.108035 -417.099234 -417.098290 -417.142582 30.668 -1519.753379 -1528.450027 -1537.340574 -1413.802877 7326 gdb_7327 CCNC(=O)C(=O)C 4.23064 1.153670 0.969520 1.3578 67.31 -0.2386 -0.0596 0.1790 1228.3496 0.140065 -401.059241 -401.049789 -401.048845 -401.094832 32.078 -1637.738877 -1646.916196 -1656.399739 -1526.066120 7327 gdb_7328 CCNC(=O)C(=N)N 4.23348 1.188940 0.988140 1.3809 68.38 -0.2376 -0.0168 0.2209 1196.2650 0.142381 -397.233804 -397.224640 -397.223696 -397.268689 32.342 -1586.403620 -1595.761035 -1605.244578 -1473.927652 7328 gdb_7329 CCNC(=O)C(=O)N 4.25995 1.184250 0.985530 0.3577 63.65 -0.2393 -0.0281 0.2112 1181.5678 0.130549 -417.136716 -417.127817 -417.126873 -417.171225 31.149 -1537.750965 -1546.386116 -1555.276664 -1431.776618 7329 gdb_7330 CCOC(=N)C(C)=O 4.00187 1.229370 0.957180 2.9482 67.10 -0.2609 -0.0594 0.2015 1204.7763 0.139661 -401.031253 -401.021984 -401.021040 -401.066000 31.844 -1620.176155 -1629.468308 -1638.951852 -1507.973780 7330 gdb_7331 CCOC(=N)C(N)=O 4.30238 1.224730 0.964820 4.0719 63.45 -0.2626 -0.0295 0.2331 1175.4213 0.129749 -417.105655 -417.096702 -417.095758 -417.139792 31.302 -1518.259908 -1526.861174 -1535.751721 -1412.052127 7331 gdb_7332 CCOC(=O)C(=O)C 4.34518 1.228810 1.046690 1.4705 62.58 -0.2504 -0.0687 0.1818 1148.1054 0.127314 -420.927396 -420.918176 -420.917232 -420.962493 31.038 -1567.275891 -1575.710240 -1584.600787 -1462.030709 7332 gdb_7333 CCOC(=O)C(=N)N 4.51508 1.203500 0.963430 1.1185 64.33 -0.2450 -0.0326 0.2124 1190.3727 0.129526 -417.099826 -417.090902 -417.089957 -417.134079 31.300 -1514.602158 -1523.221622 -1532.111542 -1408.467168 7333 gdb_7334 CCOC(=O)C(=O)N 4.53664 1.200670 0.960790 1.8293 59.38 -0.2486 -0.0426 0.2059 1175.0110 0.117284 -437.003342 -436.994438 -436.993494 -437.037837 30.463 -1466.328518 -1474.071979 -1482.369531 -1367.082950 7334 gdb_7335 C[NH2+]CC(=O)C([O-])=O 5.01569 1.072910 1.028230 12.9178 61.67 -0.1976 -0.0208 0.1768 1155.6876 0.117031 -436.919290 -436.910797 -436.909853 -436.953531 28.700 -1413.585132 -1421.586499 -1429.884051 -1314.180176 7335 gdb_7336 CC(=O)C(=O)COC 4.75449 1.091480 0.902590 0.9346 63.18 -0.2422 -0.0847 0.1576 1259.6819 0.125907 -420.890457 -420.880865 -420.879921 -420.926116 31.500 -1544.096336 -1552.297251 -1561.187799 -1439.203814 7336 gdb_7337 COCC(=O)C(=N)N 4.76803 1.120620 0.918380 2.1960 64.47 -0.2485 -0.0529 0.1956 1228.4453 0.128448 -417.065060 -417.055886 -417.054942 -417.099472 31.699 -1492.786180 -1501.248767 -1510.139314 -1386.750964 7337 gdb_7338 COCC(=O)C(=O)N 4.78950 1.117830 0.916680 0.6168 59.59 -0.2433 -0.0645 0.1788 1212.1309 0.116251 -436.966795 -436.957737 -436.956793 -437.001235 30.724 -1443.394947 -1451.041771 -1459.339323 -1344.114865 7338 gdb_7339 C(CO)C(=O)C(=N)N 4.70589 1.048160 0.867350 1.8377 62.97 -0.2416 -0.0599 0.1817 1261.3064 0.129211 -417.075493 -417.066334 -417.065390 -417.109859 32.199 -1499.332982 -1507.804981 -1516.695528 -1393.268900 7339 gdb_7340 C(CO)C(=O)C(=O)N 4.71215 1.055470 0.871490 2.3817 58.40 -0.2427 -0.0642 0.1784 1241.1185 0.116681 -436.979656 -436.970537 -436.969593 -437.014333 31.246 -1451.465340 -1459.073887 -1467.371438 -1352.333978 7340 gdb_7341 CC(C)C(=O)CCO 4.26826 0.944080 0.877530 1.1386 71.67 -0.2410 -0.0101 0.2309 1389.0533 0.173948 -386.162882 -386.152635 -386.151691 -386.198964 35.487 -1851.036088 -1862.380824 -1873.643355 -1719.923103 7341 gdb_7342 CC(O)C(=O)CCO 4.33009 0.997860 0.850550 2.2393 64.84 -0.2632 -0.0269 0.2363 1329.5921 0.150718 -422.091400 -422.081713 -422.080769 -422.126692 33.707 -1669.847257 -1679.765664 -1689.842204 -1551.353478 7342 gdb_7343 CCCC(=O)C(C)C 4.17482 0.938650 0.877650 2.3853 78.99 -0.2370 -0.0064 0.2306 1457.6642 0.197304 -350.242871 -350.232375 -350.231431 -350.279420 36.771 -2037.563139 -2050.529357 -2062.977881 -1893.628262 7343 gdb_7344 CCCC(=O)C(C)O 4.23199 0.994840 0.848950 2.9139 72.07 -0.2600 -0.0233 0.2367 1396.8221 0.174189 -386.171549 -386.161665 -386.160721 -386.206972 34.947 -1856.474709 -1868.047230 -1879.309761 -1724.948195 7344 gdb_7345 CCCC(=O)N(C)C 4.20779 1.049140 0.862180 3.2945 77.54 -0.2333 0.0365 0.2697 1394.8168 0.186768 -366.300969 -366.290574 -366.289629 -366.337110 35.561 -1925.415985 -1937.556402 -1949.411302 -1787.602459 7345 gdb_7346 CCNC(=O)C(C)C 4.00017 1.030720 0.989810 3.3214 76.77 -0.2387 0.0383 0.2771 1334.2409 0.187116 -366.312856 -366.302570 -366.301626 -366.349775 35.962 -1932.875185 -1945.084000 -1956.939527 -1795.549860 7346 gdb_7347 CCNC(=O)C(C)O 3.94242 1.125670 0.973190 4.2154 69.28 -0.2538 0.0226 0.2764 1255.5419 0.163857 -402.241402 -402.231653 -402.230709 -402.277544 34.202 -1751.703924 -1762.471978 -1773.141514 -1627.005963 7347 gdb_7348 CCNC(=O)N(C)C 4.10975 1.144320 0.921790 3.6048 74.45 -0.2252 0.0674 0.2925 1306.8005 0.175752 -382.359410 -382.349080 -382.348136 -382.395470 35.086 -1813.484067 -1824.776092 -1836.038623 -1681.997086 7348 gdb_7349 CCOC(=N)C(C)C 3.94138 1.113920 0.945550 1.2476 76.61 -0.2565 0.0364 0.2929 1324.5158 0.186987 -366.287279 -366.277329 -366.276385 -366.322431 35.508 -1916.825387 -1929.245045 -1941.100573 -1778.391254 7349 gdb_7350 CCOC(=N)C(C)O 4.02773 1.139630 0.936320 1.8674 69.41 -0.2595 0.0334 0.2929 1270.9314 0.163541 -402.213282 -402.203618 -402.202674 -402.248108 34.218 -1734.058371 -1744.879763 -1755.549299 -1608.534608 7350 gdb_7351 CCOC(=O)C(C)C 4.07345 1.100940 0.955920 1.8590 72.40 -0.2618 0.0196 0.2814 1309.1892 0.174457 -386.192824 -386.182764 -386.181819 -386.229030 34.724 -1869.824963 -1881.287042 -1892.548946 -1738.789788 7351 gdb_7352 CCOC(=O)C(C)N 4.14426 1.097490 0.955200 1.9885 68.85 -0.2427 0.0159 0.2586 1283.1705 0.163748 -402.237276 -402.227312 -402.226368 -402.273203 34.245 -1749.114822 -1759.747962 -1770.417497 -1624.281946 7352 gdb_7353 CCOC(=O)C(C)O 4.18206 1.130920 0.948230 3.0755 65.41 -0.2649 0.0053 0.2702 1252.5701 0.151179 -422.119630 -422.110062 -422.109118 -422.154861 33.157 -1687.561836 -1697.554917 -1707.631457 -1569.029779 7353 gdb_7354 CCOC(=O)N(C)C 4.13194 1.209270 0.957920 2.3149 70.64 -0.2343 0.0652 0.2995 1251.8269 0.163416 -402.245041 -402.234900 -402.233956 -402.281248 33.718 -1753.987429 -1764.509500 -1775.179035 -1629.330256 7354 gdb_7355 CN(C)C(=O)CCO 4.30678 1.054100 0.865090 2.1081 70.16 -0.2356 0.0335 0.2691 1327.2339 0.163462 -402.221680 -402.211540 -402.210596 -402.257463 34.267 -1739.328191 -1749.850890 -1760.520425 -1614.404954 7355 gdb_7356 CC(C)C(=O)COC 4.31582 0.965340 0.937500 3.4249 72.97 -0.2402 -0.0094 0.2308 1368.3204 0.173420 -386.149151 -386.138963 -386.138019 -386.185521 34.936 -1842.419762 -1853.801521 -1865.064052 -1711.487499 7356 gdb_7357 COCC(=O)C(C)O 3.40616 1.266180 1.026280 3.7066 65.51 -0.2617 -0.0290 0.2327 1176.4243 0.150397 -422.080484 -422.070859 -422.069915 -422.115399 33.307 -1662.997369 -1672.954682 -1683.031221 -1544.267019 7357 gdb_7358 CN(C)C(=O)COC 4.36851 1.112040 0.906640 4.3306 71.25 -0.2351 0.0346 0.2697 1301.3433 0.162636 -402.205786 -402.195551 -402.194607 -402.242609 33.824 -1729.354563 -1739.817648 -1750.487184 -1605.083936 7358 gdb_7359 CC(=O)C(O)CCO 3.73450 1.064490 0.884710 2.1585 65.18 -0.2659 -0.0268 0.2390 1287.7035 0.150592 -422.091726 -422.081981 -422.081037 -422.126905 33.767 -1670.051825 -1679.933837 -1690.010376 -1551.487137 7359 gdb_7360 CC(CC[NH3+])C([O-])=O 2.83917 1.580320 1.088590 6.5112 67.96 -0.2390 0.0367 0.2756 1102.6149 0.165886 -402.241811 -402.232954 -402.232010 -402.275447 32.388 -1751.960575 -1763.288367 -1773.957903 -1625.690076 7360 gdb_7361 CC(CCO)C(C)=O 3.77075 0.979100 0.895580 3.7203 71.80 -0.2392 -0.0092 0.2300 1357.8547 0.173670 -386.159855 -386.149455 -386.148510 -386.196457 35.613 -1849.136619 -1860.385345 -1871.647249 -1718.349938 7361 gdb_7362 CC(CCO)C(N)=O 3.49740 1.007290 0.924760 2.3657 68.23 -0.2427 0.0333 0.2761 1305.9645 0.163639 -402.233111 -402.222852 -402.221908 -402.269722 35.215 -1746.501247 -1756.949271 -1767.618807 -1622.097587 7362 gdb_7363 CCCC(C)C(C)=O 3.70959 0.978270 0.892230 2.5564 79.02 -0.2371 -0.0072 0.2299 1422.9802 0.197100 -350.240559 -350.229949 -350.229005 -350.277199 36.895 -2036.112338 -2049.007020 -2061.455544 -1892.234564 7363 gdb_7364 CCCC(C)C(N)=O 3.43259 1.014320 0.929680 3.4046 75.58 -0.2393 0.0380 0.2772 1363.9676 0.186868 -366.313020 -366.302455 -366.301511 -366.349867 36.550 -1932.978096 -1945.011836 -1956.867364 -1795.607591 7364 gdb_7365 CCCC([NH3+])C([O-])=O 3.93091 1.045340 0.865640 5.1331 67.81 -0.2490 0.0192 0.2682 1335.3459 0.165160 -402.242373 -402.233101 -402.232157 -402.276970 33.101 -1752.313235 -1763.380611 -1774.050147 -1626.645773 7365 gdb_7366 CCCC(O)C(C)=O 3.65979 1.059460 0.885780 2.8015 72.47 -0.2637 -0.0252 0.2386 1351.3241 0.174072 -386.171632 -386.161702 -386.160757 -386.206916 35.006 -1856.526792 -1868.070448 -1879.332352 -1724.913054 7366 gdb_7367 CCCC(O)C(N)=O 3.81926 1.052920 0.901540 3.9367 68.64 -0.2584 0.0197 0.2781 1317.8265 0.163848 -402.243536 -402.233777 -402.232832 -402.278541 34.675 -1753.043028 -1763.804807 -1774.473715 -1627.631589 7367 gdb_7368 CCCN(C)C(=O)C 3.51058 1.193030 0.966810 3.4256 76.60 -0.2305 0.0370 0.2676 1288.8073 0.186961 -366.302441 -366.292192 -366.291248 -366.338243 35.517 -1926.339678 -1938.571711 -1950.427239 -1788.313426 7368 gdb_7369 CCCN(C)C(=O)N 3.60798 1.202940 0.969480 3.5231 72.71 -0.2273 0.0633 0.2906 1255.5465 0.176609 -382.365082 -382.355146 -382.354202 -382.400395 34.906 -1817.043298 -1828.582561 -1839.845093 -1685.087568 7369 gdb_7370 CC[NH2+]C(C)C([O-])=O 3.20207 1.247580 1.042350 5.1717 68.28 -0.2454 0.0228 0.2681 1198.2434 0.164747 -402.237971 -402.228696 -402.227752 -402.272530 32.881 -1749.550940 -1760.616434 -1771.285970 -1623.859633 7370 gdb_7371 CCOC(C)C(C)=O 3.46350 1.208660 0.945280 2.8073 72.50 -0.2402 -0.0113 0.2289 1268.4367 0.173001 -386.161489 -386.151253 -386.150308 -386.197689 35.335 -1850.161968 -1861.513606 -1872.775510 -1719.123029 7371 gdb_7372 CCOC(C)C(N)=O 3.70167 1.192220 0.957620 3.4957 68.91 -0.2381 0.0361 0.2742 1240.2973 0.163243 -402.236691 -402.226778 -402.225834 -402.272217 34.700 -1748.747729 -1759.412872 -1770.082407 -1623.663222 7372 gdb_7373 CC(=O)N(C)CCO 2.94372 1.602670 1.143880 5.1641 69.29 -0.2411 0.0160 0.2571 1082.8779 0.164153 -402.227647 -402.218123 -402.217179 -402.262565 33.385 -1743.072537 -1753.981781 -1764.651317 -1617.606505 7373 gdb_7374 CN(CCO)C(=O)N 3.00892 1.633780 1.161180 5.6418 65.59 -0.2361 0.0443 0.2804 1044.7330 0.153835 -418.291261 -418.282083 -418.281139 -418.325605 32.732 -1634.386724 -1644.623905 -1654.700445 -1514.937875 7374 gdb_7375 C[NH2+]CC(C)C([O-])=O 3.79957 1.088670 0.886050 15.2714 72.95 -0.1663 -0.0183 0.1479 1299.7867 0.164510 -402.163264 -402.153604 -402.152660 -402.198749 33.398 -1702.671625 -1713.495528 -1724.165064 -1577.561391 7375 gdb_7376 C[NH2+]CC(N)C([O-])=O 2.61123 0.512800 0.456460 2.3418 66.76 -0.2102 0.0318 0.2420 2369.8146 0.146733 -418.285103 -418.271591 -418.270647 -418.331811 39.517 -1630.522523 -1638.040081 -1648.116620 -1518.832196 7376 gdb_7377 C[NH2+]CC(O)C([O-])=O 2.67667 1.618870 1.428930 4.4349 59.93 -0.2504 0.0150 0.2654 964.5987 0.142583 -438.161526 -438.153044 -438.152099 -438.195028 30.431 -1565.247782 -1575.033157 -1584.516073 -1452.008135 7377 gdb_7378 COCC(C)C(C)=O 4.00322 1.041920 0.932420 1.6588 72.50 -0.2409 -0.0113 0.2296 1323.2874 0.173424 -386.155318 -386.144983 -386.144039 -386.191474 35.090 -1846.289610 -1857.579125 -1868.841656 -1715.223060 7378 gdb_7379 COCC(C)C(N)=O 3.86966 1.040910 0.984280 2.7782 69.09 -0.2419 0.0325 0.2745 1272.1193 0.163215 -402.227512 -402.217285 -402.216340 -402.263978 34.707 -1742.987824 -1753.455929 -1764.124837 -1618.493176 7379 gdb_7380 COCC([NH3+])C([O-])=O 3.96459 1.122570 0.966350 4.6708 61.41 -0.2533 0.0192 0.2725 1207.2886 0.141806 -438.156489 -438.147572 -438.146628 -438.190649 31.067 -1562.087019 -1571.599428 -1581.082972 -1449.260273 7380 gdb_7381 COCC(O)C(C)=O 3.06372 1.347650 1.024040 2.8389 65.56 -0.2620 -0.0238 0.2382 1165.5603 0.150539 -422.084537 -422.074940 -422.073996 -422.119492 33.132 -1665.540663 -1675.515546 -1685.592085 -1546.835413 7381 gdb_7382 COCC(O)C(N)=O 3.37697 1.358450 1.026820 4.2292 61.74 -0.2581 0.0228 0.2810 1128.6775 0.140996 -438.160511 -438.151487 -438.150543 -438.194463 32.139 -1564.610860 -1574.056126 -1583.539669 -1451.653593 7382 gdb_7383 NC(=O)C(O)CCO 3.91754 1.045180 0.892840 3.1249 61.31 -0.2561 0.0159 0.2720 1261.4556 0.140515 -438.163888 -438.154366 -438.153422 -438.198736 33.399 -1566.729958 -1575.862724 -1585.346268 -1454.334939 7383 gdb_7384 [NH3+]C(CCO)C([O-])=O 4.02707 1.172270 0.991890 4.6286 60.50 -0.2460 0.0236 0.2696 1152.4262 0.142687 -438.165719 -438.157151 -438.156207 -438.199233 31.076 -1567.878927 -1577.610337 -1587.093880 -1454.646811 7384 gdb_7385 [NH3+]CCC(O)C([O-])=O 4.11398 1.222320 1.012050 6.5412 60.79 -0.2486 0.0259 0.2745 1135.5140 0.142808 -438.171662 -438.163282 -438.162338 -438.205085 30.523 -1571.608213 -1581.457594 -1590.941138 -1458.318993 7385 gdb_7386 CC(C)C(C)CCO 3.41139 0.998250 0.814050 1.3000 81.97 -0.2611 0.0800 0.3412 1475.5167 0.221216 -351.410348 -351.399454 -351.398510 -351.446746 39.116 -2142.313843 -2156.807419 -2170.441934 -1984.913251 7386 gdb_7387 CC(C)C(O)CCO 3.65072 0.998340 0.825870 0.3515 74.86 -0.2572 0.0715 0.3287 1428.2100 0.197737 -387.340943 -387.330408 -387.329464 -387.376439 37.872 -1962.428348 -1975.369467 -1987.817990 -1817.576681 7387 gdb_7388 CC(O)C(C)CCO 3.47207 1.006680 0.828590 2.7117 74.84 -0.2603 0.0734 0.3337 1421.4056 0.197668 -387.338921 -387.328356 -387.327412 -387.374637 37.894 -1961.159525 -1974.081818 -1986.530342 -1816.445910 7388 gdb_7389 CC(O)C(O)CCO 3.73593 1.003520 0.834930 1.3520 67.72 -0.2508 0.0686 0.3194 1378.1195 0.173956 -423.267491 -423.257134 -423.256190 -423.302842 36.808 -1780.003325 -1791.278406 -1802.540938 -1648.175606 7389 gdb_7390 CCCC(C)C(C)C 3.36001 0.986240 0.814050 0.0034 89.16 -0.2941 0.0839 0.3780 1545.6439 0.244627 -315.490240 -315.479198 -315.478254 -315.526677 40.338 -2328.780025 -2344.958462 -2359.778970 -2158.288968 7390 gdb_7391 CCCC(C)C(C)O 3.75115 0.926430 0.869300 1.4510 81.83 -0.2586 0.0708 0.3294 1486.4879 0.221021 -351.418901 -351.408047 -351.407103 -351.454864 39.233 -2147.680928 -2162.199604 -2175.834119 -1990.007369 7391 gdb_7392 CCCC(O)C(C)C 3.87361 0.930620 0.873200 1.3839 81.91 -0.2595 0.0685 0.3280 1486.7572 0.220961 -351.420789 -351.409960 -351.409015 -351.456465 39.250 -2148.865665 -2163.400028 -2177.033916 -1991.012011 7392 gdb_7393 CCCC(O)C(C)O 4.19791 0.940110 0.894920 2.2670 75.12 -0.2561 0.0626 0.3187 1423.7731 0.197928 -387.350508 -387.340163 -387.339219 -387.385616 37.569 -1968.430472 -1981.490817 -1993.939340 -1823.335331 7393 gdb_7394 CCOC(C)C(C)C 3.28940 1.140560 0.906710 0.8998 82.72 -0.2455 0.0845 0.3300 1392.2559 0.220442 -351.415955 -351.405130 -351.404186 -351.452005 38.894 -2145.832286 -2160.369160 -2174.003675 -1988.213321 7394 gdb_7395 CCOC(C)C(C)O 3.36759 1.141780 0.906090 1.8295 75.51 -0.2481 0.0756 0.3237 1342.6662 0.196855 -387.342512 -387.331900 -387.330955 -387.378362 37.765 -1963.412910 -1976.305710 -1988.753606 -1818.783381 7395 gdb_7396 COCC(C)C(C)C 3.56615 1.046410 0.855820 1.0030 82.78 -0.2500 0.0841 0.3340 1442.1147 0.221019 -351.405563 -351.394802 -351.393858 -351.441485 38.520 -2139.311213 -2153.888247 -2167.522763 -1981.611926 7396 gdb_7397 COCC(C)C(C)O 3.96977 0.985070 0.919080 0.5002 75.34 -0.2482 0.0715 0.3197 1379.3630 0.197318 -387.334166 -387.323606 -387.322661 -387.369724 37.429 -1958.175720 -1971.101150 -1983.549046 -1813.362958 7397 gdb_7398 COCC(O)C(C)C 3.04779 1.137110 1.025860 1.8445 75.11 -0.2573 0.0677 0.3250 1297.2355 0.197351 -387.332855 -387.322303 -387.321359 -387.368634 37.384 -1957.353056 -1970.283506 -1982.732030 -1812.678973 7398 gdb_7399 COCC(O)C(C)O 3.26499 1.141380 1.042810 1.9513 68.21 -0.2511 0.0629 0.3140 1246.0015 0.174250 -423.263402 -423.253288 -423.252344 -423.298434 35.816 -1777.437440 -1788.865007 -1800.127538 -1645.409547 7399 gdb_7400 CC(=O)C(=O)C(=O)C 3.46291 1.523400 1.250190 1.6850 59.27 -0.2403 -0.0977 0.1426 992.0609 0.102075 -419.716513 -419.707206 -419.706262 -419.751840 30.445 -1435.287531 -1441.890180 -1449.594736 -1343.557637 7400 gdb_7401 CC(=O)C(=O)C(=N)N 3.31140 1.566200 1.330580 4.2108 60.70 -0.2373 -0.0685 0.1688 952.4436 0.104390 -415.890828 -415.881829 -415.880885 -415.925151 30.775 -1383.796652 -1390.591947 -1398.296502 -1291.076550 7401 gdb_7402 CC(=O)C(=O)C(=O)N 3.29069 1.588650 1.327360 3.2894 55.61 -0.2404 -0.0835 0.1569 934.8025 0.092216 -435.790794 -435.781909 -435.780965 -435.825461 29.751 -1333.295355 -1339.273633 -1346.385193 -1247.528680 7402 gdb_7403 C(=O)(C(=N)N)C(=N)N 3.47872 1.729590 1.190450 4.2315 62.68 -0.2355 -0.0755 0.1600 954.5261 0.107223 -412.061540 -412.053248 -412.052303 -412.094875 30.119 -1330.044859 -1337.283175 -1344.987103 -1236.344587 7403 gdb_7404 C(=O)(C(=N)N)C(=O)N 3.53237 1.740460 1.183750 2.5307 57.56 -0.2437 -0.0895 0.1542 938.0175 0.095362 -431.963077 -431.955071 -431.954127 -431.996125 29.019 -1280.529378 -1287.058610 -1294.170169 -1193.386576 7404 gdb_7405 C(=O)(C(=O)N)C(=O)N 3.60147 1.635820 1.245360 3.8080 52.45 -0.2414 -0.0894 0.1520 920.5410 0.082571 -451.862667 -451.854310 -451.853366 -451.896351 28.932 -1229.792138 -1235.212561 -1241.731124 -1149.785996 7405 gdb_7406 CC(=O)C(C(=O)C)O 2.72455 1.709010 1.319990 4.4902 62.39 -0.2473 -0.0454 0.2019 978.4067 0.125930 -420.910730 -420.901293 -420.900349 -420.945721 32.264 -1556.817826 -1565.116005 -1574.006553 -1451.506128 7406 gdb_7407 CC(=O)C(O)C(N)=O 2.85418 1.831530 1.270230 0.8927 58.70 -0.2515 -0.0349 0.2166 944.7850 0.116994 -436.995806 -436.987258 -436.986314 -437.029095 30.763 -1461.599610 -1469.566465 -1477.864016 -1361.597266 7407 gdb_7408 CC(C(=O)C)C(=O)C 2.91361 1.590280 1.257190 3.8350 68.30 -0.2447 -0.0283 0.2164 1038.8479 0.149285 -384.987152 -384.977202 -384.976257 -385.022785 33.945 -1741.106552 -1750.860552 -1760.936464 -1623.082776 7408 gdb_7409 CC(C(C)=O)C(N)=O 3.02620 1.474510 1.342530 2.3927 65.51 -0.2422 -0.0313 0.2109 1010.4671 0.140179 -401.063255 -401.054011 -401.053067 -401.097708 32.627 -1640.257698 -1649.565539 -1659.049082 -1527.870836 7409 gdb_7410 CC(C(N)=[NH2+])C([O-])=O 3.58812 0.861700 0.807200 0.4099 65.03 -0.1856 0.0459 0.2315 1434.6020 0.127558 -417.121047 -417.110588 -417.109644 -417.159144 34.229 -1527.918527 -1535.574764 -1544.465311 -1424.195681 7410 gdb_7411 CC(C(=O)N)C(=O)N 3.02077 1.506180 1.403030 3.0800 61.76 -0.2401 0.0085 0.2486 965.1785 0.130093 -417.136880 -417.127831 -417.126887 -417.171041 32.182 -1537.853877 -1546.394902 -1555.285449 -1431.661156 7411 gdb_7412 CC(=N)N(C)C(=O)C 3.13382 1.793200 1.166540 1.3599 71.89 -0.2454 -0.0062 0.2392 1030.2585 0.152746 -381.162186 -381.152993 -381.152049 -381.197605 32.570 -1690.066852 -1700.295249 -1710.371788 -1571.548600 7412 gdb_7413 CC(=N)N(C)C(=O)N 3.27546 1.790230 1.174560 3.7446 67.46 -0.2402 0.0062 0.2464 999.1002 0.142117 -397.234716 -397.225907 -397.224963 -397.268451 31.845 -1586.975909 -1596.556088 -1606.039632 -1473.778305 7413 gdb_7414 CC(=O)N(C)C(=O)C 3.30187 1.692440 1.171150 5.7983 66.67 -0.2340 -0.0165 0.2175 1027.4666 0.139329 -401.050038 -401.040709 -401.039764 -401.084745 32.315 -1631.963911 -1641.218414 -1650.701330 -1519.736437 7414 gdb_7415 CC(=O)N(C)C(=O)N 3.30919 1.801520 1.183770 2.2489 62.85 -0.2640 -0.0083 0.2557 978.4504 0.129726 -417.138616 -417.129872 -417.128928 -417.172180 31.147 -1538.943232 -1547.675647 -1556.566195 -1432.375889 7415 gdb_7416 CN(C(=O)N)C(=O)N 3.34735 1.753770 1.237160 6.4022 59.17 -0.2435 0.0181 0.2617 949.2660 0.118729 -433.180772 -433.172012 -433.171068 -433.214782 31.192 -1416.792330 -1424.625525 -1432.923077 -1316.882230 7416 gdb_7417 NC(=[NH2+])C(O)C([O-])=O 2.31654 1.595130 1.170570 1.4697 55.88 -0.1872 0.0372 0.2245 1025.7612 0.104369 -453.043020 -453.033109 -453.032164 -453.079452 32.819 -1342.622649 -1348.845028 -1356.548956 -1250.969939 7417 gdb_7418 C(C(=O)N)(C(=O)N)O 2.92194 1.775560 1.349140 5.8214 54.98 -0.2545 -0.0069 0.2476 908.0990 0.106750 -453.055468 -453.047190 -453.046246 -453.088434 30.242 -1350.433881 -1357.680982 -1365.385538 -1256.606225 7418 gdb_7419 NC(C(N)=[NH2+])C([O-])=O 2.28508 1.560930 1.139100 0.7468 59.52 -0.1840 0.0477 0.2317 1062.8480 0.116984 -433.166605 -433.156444 -433.155500 -433.203727 33.571 -1407.902410 -1414.856465 -1423.154016 -1309.945118 7419 gdb_7420 C(C(=O)N)(C(=O)N)N 2.92049 1.767890 1.301640 5.2841 58.31 -0.2369 -0.0036 0.2334 933.9895 0.119692 -433.177060 -433.168564 -433.167620 -433.210046 31.244 -1414.463017 -1422.461874 -1430.759426 -1313.910347 7420 gdb_7421 NC(=O)C([NH3+])C([O-])=O 2.99577 1.861520 1.260580 2.4019 54.24 -0.2668 -0.0063 0.2605 912.8440 0.108264 -453.070322 -453.062631 -453.061687 -453.102617 28.320 -1359.754900 -1367.370349 -1375.074904 -1265.506185 7421 gdb_7422 CC(C)C(=O)C(=O)C 3.27448 1.460970 1.172980 0.3503 68.64 -0.2367 -0.0812 0.1555 1089.0529 0.149838 -384.983963 -384.974128 -384.973184 -385.019307 33.816 -1739.105425 -1748.931589 -1759.008128 -1620.900300 7422 gdb_7423 CC(C)C(=O)C(=N)N 3.27421 1.492420 1.203470 1.8839 70.25 -0.2469 -0.0511 0.1957 1062.7372 0.152449 -381.158056 -381.148673 -381.147728 -381.192191 33.893 -1687.475240 -1697.584410 -1707.660322 -1568.151266 7423 gdb_7424 CC(C)C(=O)C(=O)N 3.30257 1.515440 1.191780 1.1260 65.19 -0.2382 -0.0623 0.1759 1044.5689 0.140188 -401.060419 -401.051109 -401.050164 -401.094578 33.016 -1638.478082 -1647.744508 -1657.227424 -1525.906733 7424 gdb_7425 CC(O)C(=O)C(C)=O 3.35767 1.512880 1.163690 1.9257 62.11 -0.2553 -0.0964 0.1589 1036.6815 0.126440 -420.910014 -420.900654 -420.899710 -420.944734 32.257 -1556.368530 -1564.715027 -1573.605574 -1450.886777 7425 gdb_7426 CC(O)C(=O)C(N)=N 3.36159 1.544440 1.195610 3.7887 63.49 -0.2576 -0.0660 0.1917 1010.4736 0.129006 -417.084539 -417.075598 -417.074654 -417.118042 32.445 -1505.009428 -1513.618224 -1522.508771 -1398.403806 7426 gdb_7427 CC(O)C(=O)C(N)=O 3.39099 1.564020 1.184300 2.9210 58.64 -0.2561 -0.0779 0.1782 993.1677 0.116740 -436.986125 -436.977253 -436.976309 -437.019744 31.524 -1455.524696 -1463.288237 -1471.585789 -1355.729429 7427 gdb_7428 CC(=O)C(=N)N(C)C 3.08681 1.568670 1.287250 3.3427 71.28 -0.2291 -0.0368 0.1923 1027.7539 0.151196 -381.133948 -381.124062 -381.123118 -381.169536 33.522 -1672.347253 -1682.140786 -1692.217325 -1553.935050 7428 gdb_7429 CN(C)C(=[NH2+])C([O-])=O 3.31377 1.707070 1.142990 8.7929 64.41 -0.2235 -0.0305 0.1931 1007.9659 0.129275 -417.091698 -417.082822 -417.081878 -417.125473 31.156 -1509.501765 -1518.151349 -1527.041896 -1403.066826 7429 gdb_7430 CC(=O)C(=O)N(C)C 3.29648 1.621710 1.175410 2.4082 67.61 -0.2349 -0.0496 0.1853 1041.1601 0.139132 -401.042072 -401.032283 -401.031339 -401.077598 32.615 -1626.965175 -1635.931023 -1645.414567 -1515.251630 7430 gdb_7431 CN(C)C(=O)C(=N)N 3.33604 1.678810 1.163790 0.9904 69.08 -0.2373 -0.0194 0.2179 1026.4237 0.141879 -397.213709 -397.204487 -397.203543 -397.248208 32.324 -1573.793827 -1583.114846 -1592.598389 -1461.075640 7431 gdb_7432 CN(C)C(=O)C(=O)N 3.38640 1.695700 1.146170 0.7723 64.33 -0.2360 -0.0310 0.2050 1012.0369 0.129667 -417.119409 -417.110231 -417.109287 -417.154422 31.539 -1526.890667 -1535.350743 -1544.241291 -1421.232584 7432 gdb_7433 CC(C)C(=O)C(C)C 3.02745 1.265800 1.225890 2.4684 78.32 -0.2347 -0.0083 0.2264 1189.0066 0.197241 -350.242277 -350.231787 -350.230843 -350.278018 37.320 -2037.190398 -2050.160382 -2062.608905 -1892.748494 7433 gdb_7434 CC(C)C(=O)C(C)O 3.11572 1.359770 1.175950 2.8836 71.43 -0.2593 -0.0261 0.2332 1132.5161 0.174227 -386.170764 -386.160897 -386.159952 -386.205699 35.453 -1855.982114 -1867.565303 -1878.827207 -1724.149376 7434 gdb_7435 CC(C)C(=O)N(C)C 3.09554 1.463750 1.178030 3.3552 76.85 -0.2338 0.0347 0.2685 1134.8218 0.186653 -366.299438 -366.289066 -366.288122 -366.334952 36.093 -1924.455269 -1936.610118 -1948.465646 -1786.248294 7435 gdb_7436 CC(O)C(=O)C(C)O 3.15467 1.411030 1.161670 1.8872 64.67 -0.2740 -0.0396 0.2344 1081.6759 0.150642 -422.097518 -422.088067 -422.087123 -422.132013 33.995 -1673.686357 -1683.752857 -1693.829396 -1554.692453 7436 gdb_7437 CC(O)C(=O)N(C)C 3.17133 1.521960 1.176900 4.2641 69.57 -0.2472 0.0212 0.2684 1077.7800 0.163598 -402.229484 -402.219766 -402.218822 -402.263880 34.266 -1744.225271 -1755.012779 -1765.682314 -1618.431680 7437 gdb_7438 CN(C)C(=O)N(C)C 3.14668 1.637500 1.213350 3.1528 73.76 -0.2260 0.0507 0.2767 1070.5864 0.175597 -382.344178 -382.334012 -382.333068 -382.379110 34.932 -1803.925850 -1815.320786 -1826.583318 -1671.731039 7438 gdb_7439 CC(C)C(C)C(C)=O 2.79585 1.441930 1.185730 2.4198 78.29 -0.2379 -0.0082 0.2298 1157.0103 0.196849 -350.240916 -350.230470 -350.229526 -350.276350 37.449 -2036.336358 -2049.333952 -2061.782476 -1891.701809 7439 gdb_7440 CC(C)C(C)C(N)=O 2.78979 1.488680 1.217050 3.2590 74.84 -0.2402 0.0368 0.2770 1112.4652 0.186609 -366.313498 -366.303106 -366.302161 -366.349016 37.090 -1933.278045 -1945.420345 -1957.275245 -1795.073581 7440 gdb_7441 CC(C)C([NH3+])C([O-])=O 3.04051 1.461560 1.235630 4.9144 66.96 -0.2498 0.0168 0.2666 1062.3833 0.165007 -402.242612 -402.233470 -402.232526 -402.276330 33.597 -1752.463210 -1763.612162 -1774.281698 -1626.244167 7441 gdb_7442 CC(C)C(O)C(C)=O 2.93417 1.452720 1.282600 2.7820 71.30 -0.2637 -0.0257 0.2380 1078.2715 0.173794 -386.172513 -386.162665 -386.161721 -386.206943 35.538 -1857.079628 -1868.674739 -1879.937270 -1724.929997 7442 gdb_7443 CC(C)C(O)C(N)=O 3.04257 1.451040 1.314940 3.9439 67.59 -0.2587 0.0187 0.2775 1043.6346 0.163472 -402.244731 -402.234984 -402.234040 -402.279118 35.238 -1753.792901 -1764.562211 -1775.231746 -1627.993662 7443 gdb_7444 CC(C)N(C)C(=O)C 3.01642 1.425520 1.242470 3.4304 76.07 -0.2311 0.0371 0.2682 1119.7059 0.186350 -366.302986 -366.292738 -366.291793 -366.338405 36.247 -1926.681671 -1938.914331 -1950.769231 -1788.415083 7444 gdb_7445 CC(C)N(C)C(=O)N 3.05389 1.453080 1.256850 3.5447 72.24 -0.2276 0.0624 0.2900 1084.0968 0.176126 -382.366110 -382.356248 -382.355304 -382.400801 35.587 -1817.688378 -1829.274076 -1840.536608 -1685.342337 7445 gdb_7446 CC([NH+](C)C)C([O-])=O 3.00270 1.548350 1.295330 4.8614 67.53 -0.2395 0.0177 0.2572 1029.6301 0.164061 -402.227148 -402.217935 -402.216991 -402.260792 33.310 -1742.759410 -1753.863810 -1764.533345 -1616.493932 7446 gdb_7447 CC([NH3+])C(C)C([O-])=O 2.90299 1.655400 1.112340 6.2585 67.71 -0.2459 0.0307 0.2766 1074.6320 0.165218 -402.245192 -402.236305 -402.235361 -402.278570 33.100 -1754.082183 -1765.391150 -1776.060686 -1627.649787 7447 gdb_7448 CC([NH3+])C(N)C([O-])=O 2.96499 1.667290 1.122120 5.2681 64.19 -0.2417 0.0266 0.2682 1048.3781 0.154248 -418.291638 -418.282659 -418.281715 -418.325241 32.736 -1634.623294 -1644.985351 -1655.061890 -1514.709462 7448 gdb_7449 CC([NH3+])C(O)C([O-])=O 3.01199 1.704440 1.146590 5.2593 60.91 -0.2675 0.0164 0.2839 1017.3947 0.141865 -438.177357 -438.168966 -438.168022 -438.210057 31.325 -1575.181877 -1585.024356 -1594.507899 -1461.438968 7449 gdb_7450 CC(O)C(C)C(C)=O 2.61376 1.591390 1.396270 3.4410 71.13 -0.2493 -0.0249 0.2244 1041.4919 0.174176 -386.172405 -386.162618 -386.161674 -386.206727 35.434 -1857.011857 -1868.645246 -1879.907777 -1724.794455 7450 gdb_7451 CC(O)C(C)C(N)=O 2.60026 1.647960 1.447170 4.7038 67.75 -0.2492 0.0192 0.2684 996.7219 0.164041 -402.246172 -402.236576 -402.235631 -402.280328 34.928 -1754.697142 -1765.561205 -1776.230113 -1628.752948 7451 gdb_7452 CC(O)C([NH3+])C([O-])=O 3.08334 1.650740 1.123530 4.8734 60.45 -0.2540 0.0024 0.2565 1030.5465 0.141972 -438.173946 -438.165424 -438.164480 -438.207001 31.523 -1573.041444 -1582.801719 -1592.285262 -1459.521301 7452 gdb_7453 CC(O)C(O)C(C)=O 2.86013 1.640330 1.138730 2.5963 65.03 -0.2564 -0.0246 0.2318 1060.1223 0.150393 -422.098686 -422.089205 -422.088261 -422.132881 34.221 -1674.419288 -1684.466962 -1694.543501 -1555.237131 7453 gdb_7454 CC(O)C(O)C(N)=O 3.04048 1.675050 1.140660 4.1256 61.24 -0.2575 0.0245 0.2821 1024.0649 0.140667 -438.175106 -438.166110 -438.165166 -438.208541 33.263 -1573.769354 -1583.232190 -1592.715733 -1460.487664 7454 gdb_7455 CC(C)C(C)C(C)C 2.70599 1.315420 1.115920 0.0829 88.16 -0.2924 0.0763 0.3687 1274.8404 0.244372 -315.488390 -315.477370 -315.476426 -315.524083 40.965 -2327.619134 -2343.811376 -2358.631883 -2156.661209 7455 gdb_7456 CC(C)C(C)C(C)O 2.80855 1.306720 1.133460 1.3565 81.20 -0.2596 0.0707 0.3303 1231.1417 0.220955 -351.416435 -351.405763 -351.404819 -351.451631 39.703 -2146.133491 -2160.766373 -2174.400889 -1987.978632 7456 gdb_7457 CC(C)C(C(C)C)O 2.81139 1.342440 1.139860 1.4770 81.16 -0.2591 0.0670 0.3261 1222.0303 0.220836 -351.419634 -351.408941 -351.407996 -351.454454 39.778 -2148.140892 -2162.760597 -2176.394485 -1989.750090 7457 gdb_7458 CC(C)C(O)C(C)O 2.97598 1.347930 1.167930 2.2745 74.45 -0.2551 0.0619 0.3169 1170.0843 0.197571 -387.349822 -387.339471 -387.338527 -387.384699 38.198 -1968.000001 -1981.056581 -1993.505104 -1822.759905 7458 gdb_7459 CC(O)C(C)C(C)O 2.86708 1.334340 1.152700 2.7500 74.15 -0.2540 0.0670 0.3210 1177.4152 0.197382 -387.345366 -387.334973 -387.334029 -387.380038 38.524 -1965.203821 -1978.234045 -1990.682569 -1819.835086 7459 gdb_7460 CC(O)C(O)C(C)O 3.04192 1.355880 1.187880 1.6233 67.29 -0.2436 0.0623 0.3058 1121.7297 0.174084 -423.277382 -423.267318 -423.266374 -423.311685 37.011 -1786.210016 -1797.668958 -1808.931489 -1653.724668 7460 gdb_7461 CC#CC1(CCC1)C 4.09100 1.105360 1.023220 0.1533 84.54 -0.2362 0.0592 0.2954 1268.4172 0.175662 -311.843876 -311.834522 -311.833578 -311.879180 33.598 -1924.208658 -1936.115014 -1947.377545 -1793.119518 7461 gdb_7462 CC#CC1(C)CCO1 3.82387 1.201550 1.074640 1.7536 77.08 -0.2417 0.0371 0.2788 1191.9657 0.151486 -347.767088 -347.757837 -347.756893 -347.802733 32.018 -1739.690264 -1749.883520 -1759.960060 -1621.930042 7462 gdb_7463 CC#CC1(COC1)C 4.10803 1.122800 1.024060 2.0287 76.86 -0.2469 0.0489 0.2958 1223.1487 0.151823 -347.762146 -347.752932 -347.751987 -347.798246 31.784 -1736.589114 -1746.805588 -1756.881500 -1619.114410 7463 gdb_7464 CC#CC1(CCC1)O 3.53908 1.243040 1.084550 1.7995 76.90 -0.2413 0.0393 0.2806 1176.9192 0.151876 -347.770330 -347.761184 -347.760240 -347.805549 32.482 -1741.724648 -1751.983793 -1762.060332 -1623.697108 7464 gdb_7465 CC#CC1(COC1)O 3.94207 1.178250 1.053030 3.1517 69.74 -0.2472 0.0283 0.2754 1164.8325 0.127927 -383.686368 -383.677324 -383.676380 -383.722037 30.724 -1552.704505 -1561.249922 -1570.140470 -1448.074281 7465 gdb_7466 CC1(CCC1)CC#C 3.56503 1.414440 1.282800 0.6064 80.12 -0.2591 0.0513 0.3104 1055.3783 0.175565 -311.832791 -311.824056 -311.823112 -311.865675 33.423 -1917.252721 -1929.547504 -1940.810036 -1784.645009 7466 gdb_7467 CC1(CC#C)CCO1 3.98172 1.391790 1.310970 2.0205 73.22 -0.2419 0.0478 0.2897 1016.5348 0.151436 -347.758524 -347.749859 -347.748915 -347.791976 31.874 -1734.316277 -1744.877253 -1754.953793 -1615.179928 7467 gdb_7468 CC1(COC1)CC#C 3.77051 1.394780 1.276960 1.5909 72.70 -0.2473 0.0437 0.2910 1020.4339 0.151844 -347.751443 -347.742859 -347.741915 -347.784641 31.533 -1729.872886 -1740.484690 -1750.561230 -1610.577150 7468 gdb_7469 CC1(CCC1)CC#N 3.58789 1.423770 1.289900 3.9637 74.99 -0.3034 0.0314 0.3349 1028.4800 0.165375 -327.941853 -327.933488 -327.932544 -327.974601 31.296 -1837.085936 -1848.723718 -1859.393253 -1710.770257 7469 gdb_7470 CC1(CC#N)CCO1 3.99716 1.405900 1.319650 5.2603 68.14 -0.2611 0.0274 0.2885 988.4391 0.141261 -363.866899 -363.858614 -363.857670 -363.900159 29.748 -1653.718393 -1663.628643 -1673.112186 -1540.838937 7470 gdb_7471 CC1(COC1)CC#N 3.77400 1.410930 1.285360 3.2311 67.70 -0.2617 0.0230 0.2847 992.3635 0.141643 -363.859326 -363.851131 -363.850186 -363.892285 29.436 -1648.966268 -1658.932993 -1668.415909 -1535.897931 7471 gdb_7472 C1C(CO1)(CC#N)N 3.95372 1.409040 1.301540 2.8782 64.37 -0.2609 0.0170 0.2778 966.7738 0.130679 -379.904078 -379.895991 -379.895046 -379.936931 29.034 -1528.444379 -1537.589695 -1546.479615 -1421.686900 7472 gdb_7473 C#CCC1(CCC1)O 3.93688 1.409030 1.308790 1.1134 73.19 -0.2530 0.0405 0.2934 1008.2429 0.152145 -347.763597 -347.755256 -347.754312 -347.796106 32.006 -1737.499630 -1748.263919 -1758.340459 -1617.771540 7473 gdb_7474 C#CCC1(COC1)O 4.16262 1.392870 1.302230 2.0247 65.91 -0.2502 0.0318 0.2820 973.5452 0.128398 -383.680071 -383.671911 -383.670967 -383.712749 30.129 -1548.753080 -1557.853216 -1566.743763 -1442.245978 7474 gdb_7475 C1CC(C1)(CC#N)O 3.90837 1.424070 1.317150 3.1996 68.05 -0.2746 0.0217 0.2963 981.8406 0.141779 -363.871265 -363.863233 -363.862289 -363.903714 30.022 -1656.458098 -1666.527107 -1676.010651 -1543.069731 7475 gdb_7476 C1C(CO1)(CC#N)O 4.12925 1.408510 1.309690 1.9057 60.91 -0.2656 0.0115 0.2771 947.3683 0.118003 -399.786358 -399.778515 -399.777571 -399.818920 28.174 -1466.844958 -1475.254834 -1483.552385 -1366.642438 7476 gdb_7477 CC1(CCC1)CC=O 4.29963 1.192400 1.149520 2.8207 75.20 -0.2443 -0.0198 0.2245 1124.8169 0.175492 -349.008859 -349.000083 -348.999138 -349.042635 32.212 -1891.061122 -1903.329551 -1914.591455 -1758.757125 7477 gdb_7478 CC1(CC=O)CCO1 4.09504 1.298050 1.210680 3.5282 68.13 -0.2425 -0.0212 0.2213 1053.7256 0.151418 -384.936607 -384.927917 -384.926973 -384.970699 30.710 -1709.389109 -1719.933771 -1730.010310 -1590.398343 7478 gdb_7479 CC1(COC1)CC=O 4.05739 1.249960 1.157430 1.3896 67.93 -0.2493 -0.0283 0.2210 1074.2450 0.151641 -384.926845 -384.918197 -384.917253 -384.960886 30.418 -1703.263366 -1713.834383 -1723.910923 -1584.240597 7479 gdb_7480 CC1(CCC1)NC=O 3.74032 1.449010 1.416820 3.5458 71.86 -0.2442 0.0322 0.2764 987.5669 0.165190 -365.084672 -365.076206 -365.075261 -365.117523 31.542 -1790.030291 -1801.604067 -1812.272975 -1663.523221 7480 gdb_7481 CC1(CCC1)OC=O 4.12901 1.299790 1.216880 4.2807 68.71 -0.2684 0.0092 0.2776 1054.9378 0.152424 -384.959507 -384.951237 -384.950293 -384.992211 30.427 -1723.759065 -1734.567280 -1744.643820 -1603.897316 7481 gdb_7482 CC1(COC1)NC=O 3.68459 1.512220 1.442920 3.5137 64.57 -0.2536 0.0206 0.2742 935.9809 0.141297 -401.001943 -400.993569 -400.992625 -401.035241 29.750 -1601.783866 -1611.637640 -1621.121183 -1488.672231 7482 gdb_7483 CC1(COC1)OC=N 4.15273 1.323400 1.223380 2.8675 66.46 -0.2599 0.0146 0.2745 1033.0432 0.140810 -400.971614 -400.963342 -400.962398 -401.004711 29.587 -1582.752146 -1592.669925 -1602.153469 -1469.514381 7483 gdb_7484 CC1(COC1)OC=O 4.13461 1.325670 1.219960 3.0137 61.57 -0.2676 -0.0036 0.2641 1011.1921 0.128559 -420.874261 -420.866173 -420.865229 -420.907098 28.607 -1533.933200 -1543.077889 -1551.968436 -1427.269848 7484 gdb_7485 C1CC(C1)(CC=O)O 3.35448 1.514770 1.307300 3.0016 67.84 -0.2423 -0.0196 0.2228 995.4461 0.152023 -384.938816 -384.930366 -384.929421 -384.972292 30.992 -1710.775277 -1721.470540 -1731.546452 -1591.397965 7485 gdb_7486 C1C(CO1)(CC=O)O 3.50096 1.523820 1.324340 2.7282 60.85 -0.2499 -0.0293 0.2206 951.1049 0.128207 -420.854950 -420.846709 -420.845764 -420.888375 29.118 -1521.815374 -1530.864054 -1539.753974 -1415.520997 7486 gdb_7487 CC1(CCC1)CCO 3.91657 1.105700 1.048060 1.3516 77.98 -0.2613 0.0781 0.3394 1239.9263 0.199556 -350.193896 -350.184588 -350.183644 -350.227834 34.693 -2006.830885 -2020.542584 -2032.991108 -1861.257582 7487 gdb_7488 CC1(CCO)CCO1 3.71405 1.204490 1.103480 2.2258 70.63 -0.2434 0.0745 0.3180 1161.5826 0.175765 -386.122417 -386.113270 -386.112326 -386.156596 33.101 -1825.643937 -1837.678932 -1848.941463 -1693.336802 7488 gdb_7489 CC1(COC1)CCO 3.84880 1.134580 1.052020 2.5257 70.67 -0.2438 0.0703 0.3141 1191.0163 0.175772 -386.112871 -386.103644 -386.102699 -386.147768 32.824 -1819.653736 -1831.638530 -1842.900434 -1687.797152 7489 gdb_7490 CCCC1(CCC1)C 3.84578 1.102160 1.044970 0.0599 85.24 -0.2771 0.0801 0.3572 1302.6103 0.222949 -314.274070 -314.264552 -314.263608 -314.308139 35.958 -2193.474025 -2208.831680 -2222.466196 -2034.867987 7490 gdb_7491 CCCC1(C)CCO1 3.62287 1.211950 1.109320 1.5055 78.21 -0.2392 0.0799 0.3190 1217.2333 0.199055 -350.202387 -350.192991 -350.192047 -350.236799 34.369 -2012.159064 -2025.815543 -2038.264066 -1866.883201 7491 gdb_7492 CCCC1(COC1)C 3.67979 1.146440 1.053470 1.9733 77.85 -0.2417 0.0729 0.3147 1248.9605 0.199239 -350.193282 -350.183841 -350.182897 -350.228404 34.083 -2006.445595 -2020.073835 -2032.522359 -1861.615263 7492 gdb_7493 CCCC1(CCC1)O 3.53677 1.198640 1.087680 1.4179 78.14 -0.2511 0.0740 0.3251 1227.0471 0.199247 -350.203784 -350.194479 -350.193535 -350.237647 34.917 -2013.035694 -2026.749276 -2039.197800 -1867.415328 7493 gdb_7494 CCCC1(COC1)O 3.77690 1.182600 1.083070 0.7855 71.02 -0.2511 0.0609 0.3121 1191.7591 0.175616 -386.121956 -386.112954 -386.112010 -386.155716 32.936 -1825.354655 -1837.480639 -1848.743170 -1692.784594 7494 gdb_7495 CCOC1(CCC1)C 3.85330 1.231330 1.149280 0.9574 78.78 -0.2406 0.0847 0.3253 1188.7532 0.198808 -350.198443 -350.189173 -350.188229 -350.232414 34.549 -2009.684169 -2023.419713 -2035.868237 -1864.131574 7495 gdb_7496 CCOC1(COC1)C 3.84112 1.255640 1.149950 2.1833 71.45 -0.2449 0.0719 0.3168 1144.2758 0.174967 -386.115358 -386.106220 -386.105276 -386.149614 32.753 -1821.214351 -1833.254993 -1844.517525 -1688.955534 7496 gdb_7497 CC1(CCC1)COC 3.45410 1.303830 1.164060 0.9499 78.92 -0.2516 0.0812 0.3328 1167.3810 0.199128 -350.189650 -350.180360 -350.179416 -350.223519 34.215 -2004.166482 -2017.889476 -2030.338000 -1858.549881 7497 gdb_7498 COCC1(C)CCO1 3.85267 1.269590 1.166000 1.3231 71.60 -0.2430 0.0777 0.3208 1134.0414 0.175193 -386.115910 -386.106727 -386.105783 -386.150145 32.632 -1821.560736 -1833.573140 -1844.835672 -1689.288741 7498 gdb_7499 CC1(COC1)COC 3.67384 1.280260 1.151170 2.0683 71.59 -0.2433 0.0769 0.3202 1135.0772 0.175463 -386.108489 -386.099345 -386.098401 -386.142701 32.343 -1816.903991 -1828.940869 -1840.203400 -1684.617564 7499 gdb_7500 COCC1(CCC1)O 3.80378 1.288010 1.175130 2.0876 71.82 -0.2494 0.0785 0.3279 1125.7673 0.176037 -386.120743 -386.111931 -386.110987 -386.154090 32.690 -1824.593487 -1836.838697 -1848.101229 -1691.764264 7500 gdb_7501 COCC1(COC1)O 4.07792 1.260830 1.159300 3.0335 64.59 -0.2461 0.0681 0.3142 1095.6637 0.152263 -422.037578 -422.028927 -422.027983 -422.071145 30.855 -1636.073468 -1646.641974 -1656.718514 -1516.497235 7501 gdb_7502 C1CC(C1)(CCO)O 3.58339 1.204810 1.092720 2.0491 70.95 -0.2553 0.0668 0.3221 1165.9096 0.175744 -386.122707 -386.113582 -386.112638 -386.156493 33.683 -1825.825914 -1837.874715 -1849.137246 -1693.272168 7502 gdb_7503 C1C(CO1)(CCO)O 3.84728 1.188140 1.086600 1.9400 63.79 -0.2528 0.0584 0.3112 1130.3011 0.152082 -422.041620 -422.032775 -422.031831 -422.075428 31.707 -1638.609859 -1649.056629 -1659.133168 -1519.184856 7503 gdb_7504 CC#CC1(C)CC1C 2.90575 1.310800 1.040130 0.1306 85.32 -0.2233 0.0621 0.2855 1241.5292 0.174431 -311.846640 -311.836690 -311.835746 -311.882390 35.252 -1925.943093 -1937.475453 -1948.737985 -1795.133822 7504 gdb_7505 CC#CC1(C)CC1O 2.99977 1.355870 1.071740 1.8173 78.06 -0.2347 0.0460 0.2807 1173.6030 0.150735 -347.769350 -347.759688 -347.758744 -347.804172 34.080 -1741.109689 -1751.045039 -1761.121579 -1622.833028 7505 gdb_7506 CC#CC1(C)CN1C 3.10300 1.320820 1.065980 1.4471 82.21 -0.2172 0.0464 0.2636 1200.4781 0.162647 -327.879647 -327.869895 -327.868951 -327.914894 34.293 -1798.051111 -1808.818538 -1819.488073 -1673.303577 7506 gdb_7507 CC#CC1(C)NC1C 2.98295 1.310440 1.032120 1.3928 81.74 -0.2296 0.0521 0.2816 1227.9288 0.163065 -327.888327 -327.878571 -327.877627 -327.923519 34.379 -1803.497889 -1814.262806 -1824.932341 -1678.715842 7507 gdb_7508 CC#CC1(C)OC1C 3.02573 1.322820 1.032410 2.0105 77.90 -0.2419 0.0363 0.2782 1209.3101 0.150186 -347.774016 -347.764336 -347.763391 -347.809142 33.739 -1744.037646 -1753.961701 -1764.037613 -1625.951748 7508 gdb_7509 CC#CC1(O)CC1C 3.03615 1.295510 1.042310 1.5625 78.09 -0.2260 0.0426 0.2686 1204.1769 0.150732 -347.768915 -347.759288 -347.758344 -347.804529 34.026 -1740.836723 -1750.794036 -1760.870575 -1623.057049 7509 gdb_7510 CC#CC1(O)CC1O 3.14000 1.316930 1.057150 1.9361 70.87 -0.2282 0.0367 0.2649 1150.4840 0.126904 -383.690291 -383.680835 -383.679891 -383.725631 32.901 -1555.166222 -1563.453106 -1572.343654 -1450.329549 7510 gdb_7511 CC1(CC#C)CC1O 4.79992 1.171670 1.104440 1.4502 73.53 -0.2549 0.0522 0.3071 1114.0697 0.150880 -347.754549 -347.745491 -347.744547 -347.787827 33.808 -1731.821929 -1742.136294 -1752.212833 -1612.576393 7511 gdb_7512 CC1(CC#N)CC1O 4.81673 1.178720 1.109210 4.1560 68.57 -0.2708 0.0326 0.3035 1085.5126 0.140674 -363.863447 -363.854763 -363.853819 -363.896567 31.679 -1651.552232 -1661.212106 -1670.695649 -1538.584925 7512 gdb_7513 CC1CC1(C)CC#C 4.68411 1.155140 1.089110 0.7324 81.04 -0.2571 0.0530 0.3101 1174.9245 0.174424 -311.832021 -311.822625 -311.821680 -311.865647 35.082 -1916.769539 -1928.649539 -1939.911443 -1784.627438 7513 gdb_7514 CC1CC1(C)CC#N 4.69746 1.162210 1.094080 4.1128 75.93 -0.2817 0.0336 0.3152 1145.9408 0.164265 -327.941205 -327.932187 -327.931243 -327.974667 32.941 -1836.679310 -1847.907328 -1858.576864 -1710.811672 7514 gdb_7515 CC1CC1(O)CC#C 5.02444 1.187850 1.129620 0.9472 74.10 -0.2484 0.0435 0.2919 1114.8824 0.150873 -347.759513 -347.750495 -347.749550 -347.792781 33.713 -1734.936883 -1745.276349 -1755.352261 -1615.685073 7515 gdb_7516 CC1CC1(O)CC#N 5.03442 1.189850 1.131780 3.2135 69.03 -0.2714 0.0254 0.2968 1089.7298 0.140545 -363.867718 -363.859029 -363.858085 -363.900884 31.690 -1654.232323 -1663.889059 -1673.372603 -1541.293881 7516 gdb_7517 CC1NC1(C)CC#C 4.78071 1.175380 1.103720 1.4746 77.64 -0.2422 0.0446 0.2868 1147.7185 0.162971 -327.876780 -327.867498 -327.866554 -327.910443 34.288 -1796.252043 -1807.314399 -1817.983934 -1670.510534 7517 gdb_7518 CC1NC1(C)CC#N 4.82234 1.178040 1.104220 4.2978 72.63 -0.2575 0.0242 0.2817 1121.9351 0.152678 -343.984797 -343.975880 -343.974936 -344.018284 32.219 -1715.429511 -1725.831728 -1735.908267 -1595.954935 7518 gdb_7519 CC1OC1(C)CC#C 5.00796 1.178710 1.103830 2.0368 74.03 -0.2541 0.0498 0.3039 1132.2900 0.150067 -347.761991 -347.752725 -347.751781 -347.795742 33.680 -1736.491851 -1746.675694 -1756.752234 -1617.543127 7519 gdb_7520 CC1OC1(C)CC#N 5.03877 1.185830 1.107940 5.0124 69.00 -0.2775 0.0291 0.3066 1103.9676 0.139813 -363.870074 -363.861176 -363.860232 -363.903684 31.576 -1655.710734 -1665.236321 -1674.719865 -1543.050906 7520 gdb_7521 CN1CC1(C)CC#C 3.34948 1.372700 1.299830 1.4204 77.46 -0.2249 0.0545 0.2794 1062.7905 0.162564 -327.865688 -327.856465 -327.855521 -327.899225 34.159 -1789.291713 -1800.391092 -1811.060627 -1663.471138 7521 gdb_7522 CN1CC1(C)CC#N 3.36430 1.384380 1.313620 4.3186 72.47 -0.2401 0.0346 0.2747 1033.8183 0.152335 -343.974868 -343.965999 -343.965055 -344.008294 32.056 -1709.198974 -1719.631311 -1729.707851 -1589.686120 7522 gdb_7523 NC1(CC#N)CC1O 5.00266 1.193040 1.128610 1.7196 65.09 -0.2435 0.0234 0.2670 1053.8753 0.130246 -379.911678 -379.903419 -379.902475 -379.944391 30.631 -1533.213447 -1542.250832 -1551.141380 -1426.368118 7523 gdb_7524 OC1CC1(O)CC#C 5.11848 1.202860 1.142540 2.1095 66.26 -0.2399 0.0396 0.2795 1056.5620 0.127319 -383.681333 -383.672671 -383.671726 -383.714290 32.390 -1549.544997 -1558.330123 -1567.220043 -1443.212969 7524 gdb_7525 OC1CC1(O)CC#N 5.13511 1.204130 1.143700 1.4792 61.41 -0.2549 0.0206 0.2755 1032.0193 0.117062 -399.788977 -399.780705 -399.779761 -399.821747 30.265 -1468.488404 -1476.629078 -1484.926630 -1368.416406 7525 gdb_7526 CC1(CC1O)NC=O 3.31729 1.585790 1.273720 2.5028 65.72 -0.2338 0.0251 0.2590 983.4905 0.140548 -401.003111 -400.994379 -400.993435 -401.036172 31.959 -1602.516796 -1612.145922 -1621.629466 -1489.256442 7526 gdb_7527 CC1(CC1O)OC=N 3.74210 1.271460 1.222430 3.4742 67.07 -0.2561 0.0232 0.2793 1061.4978 0.139811 -400.974860 -400.966126 -400.965182 -401.008032 31.806 -1584.789040 -1594.416910 -1603.900454 -1471.598339 7527 gdb_7528 CC1(CC1O)OC=O 3.73340 1.274980 1.219100 4.4062 62.16 -0.2670 0.0047 0.2717 1039.1306 0.127486 -420.877804 -420.869222 -420.868278 -420.910800 30.861 -1536.156465 -1544.991164 -1553.881711 -1429.592886 7528 gdb_7529 CC1(CC=O)CC1O 4.85055 1.090110 1.024840 3.5927 68.82 -0.2441 -0.0205 0.2236 1161.7900 0.150630 -384.932226 -384.923104 -384.922160 -384.966307 32.691 -1706.639992 -1716.913570 -1726.990109 -1587.642323 7529 gdb_7530 CC1CC1(C)CC=O 4.69940 1.080980 1.017740 2.8696 76.09 -0.2420 -0.0193 0.2227 1220.0523 0.174254 -349.009631 -349.000195 -348.999251 -349.044059 33.932 -1891.545559 -1903.399832 -1914.662363 -1759.650698 7530 gdb_7531 CC1CC1(C)NC=O 4.30444 1.270420 1.212780 3.6219 72.77 -0.2436 0.0313 0.2749 1083.3498 0.164000 -365.082818 -365.073714 -365.072770 -365.116446 33.144 -1788.866889 -1800.040314 -1810.709850 -1662.847394 7531 gdb_7532 CC1CC1(C)OC=O 4.57637 1.170100 1.087400 4.1958 69.47 -0.2670 0.0075 0.2745 1141.0481 0.151022 -384.956297 -384.947357 -384.946413 -384.989657 32.172 -1721.744761 -1732.132545 -1742.209085 -1602.294658 7532 gdb_7533 CC1CC1(O)CC=O 4.73588 1.121590 1.046140 1.9409 69.09 -0.2430 -0.0240 0.2189 1164.3166 0.150456 -384.934744 -384.925528 -384.924584 -384.969066 32.832 -1708.220060 -1718.434652 -1728.511191 -1589.373620 7533 gdb_7534 CC1NC1(C)CC=O 4.91518 1.087100 1.019060 2.5440 72.72 -0.2452 -0.0265 0.2187 1199.3747 0.162786 -365.053702 -365.044371 -365.043427 -365.088059 33.178 -1770.596337 -1781.627318 -1792.296853 -1645.034296 7534 gdb_7535 CC1OC1(C)CC=O 5.06500 1.111170 1.034540 3.1783 69.11 -0.2471 -0.0240 0.2231 1170.6356 0.150005 -384.940273 -384.930990 -384.930046 -384.974755 32.501 -1711.689557 -1721.862106 -1731.938645 -1592.943519 7535 gdb_7536 CN1CC1(C)CC=O 3.56323 1.245230 1.215130 3.0746 72.77 -0.2287 -0.0192 0.2095 1102.3985 0.162455 -365.043783 -365.034521 -365.033576 -365.078139 32.983 -1764.372075 -1775.446354 -1786.115262 -1638.809407 7536 gdb_7537 OC1CC1(O)CC=O 5.04196 1.128350 1.051470 3.8062 61.47 -0.2395 -0.0181 0.2214 1106.9345 0.127165 -420.858369 -420.849690 -420.848745 -420.892190 31.190 -1523.960827 -1532.734658 -1541.624578 -1417.914944 7537 gdb_7538 CC1(CCO)CC1O 4.55670 1.005840 0.946300 1.8882 71.52 -0.2518 0.0782 0.3300 1276.4668 0.174888 -386.117645 -386.108026 -386.107082 -386.151796 35.115 -1822.649464 -1834.388275 -1845.650806 -1690.324758 7538 gdb_7539 CC1CC1(C)CCO 4.37378 0.998760 0.938880 1.3011 78.83 -0.2566 0.0807 0.3373 1338.9071 0.198333 -350.194489 -350.184481 -350.183537 -350.229165 36.427 -2007.202998 -2020.475441 -2032.923965 -1862.092797 7539 gdb_7540 CC1CC1(O)CCO 4.78621 0.994930 0.950820 0.5147 71.65 -0.2503 0.0676 0.3179 1294.9376 0.174775 -386.121830 -386.112174 -386.111230 -386.156063 35.230 -1825.275589 -1836.991182 -1848.253713 -1693.002339 7540 gdb_7541 CC1NC1(C)CCO 3.69351 1.265750 1.114140 2.0071 75.37 -0.2279 0.0689 0.2968 1167.7861 0.187301 -366.241547 -366.231842 -366.230898 -366.275808 35.435 -1888.128145 -1900.701543 -1912.557071 -1749.134902 7541 gdb_7542 CC1OC1(C)CCO 4.64606 1.028240 0.953440 1.1573 71.80 -0.2568 0.0794 0.3362 1287.3797 0.174081 -386.125895 -386.115996 -386.115052 -386.160915 34.997 -1827.826413 -1839.389521 -1850.652053 -1696.047013 7542 gdb_7543 CCCC1(C)CC1C 2.96449 1.195750 1.004390 0.0735 86.05 -0.2538 0.0865 0.3403 1329.4031 0.221807 -314.274216 -314.264035 -314.263091 -314.309112 37.648 -2193.565641 -2208.507258 -2222.141773 -2035.478554 7543 gdb_7544 CCCC1(C)CC1O 2.98651 1.231650 1.029490 1.3076 78.79 -0.2502 0.0828 0.3330 1263.6780 0.198201 -350.197704 -350.187834 -350.186890 -350.232236 36.422 -2009.220440 -2022.579479 -2035.028002 -1864.019877 7544 gdb_7545 CCCC1(C)CN1C 2.90581 1.330530 1.086480 1.1314 82.59 -0.2179 0.0810 0.2989 1233.4718 0.210124 -330.307491 -330.297589 -330.296645 -330.341851 36.670 -2065.841832 -2080.069343 -2093.110863 -1913.795773 7545 gdb_7546 CCCC1(C)OC1C 3.02617 1.247150 1.026570 1.6591 78.97 -0.2540 0.0891 0.3431 1274.0536 0.197603 -350.205843 -350.195829 -350.194885 -350.240854 36.202 -2014.327735 -2027.596413 -2040.044937 -1869.427750 7546 gdb_7547 CCCC1(O)CC1C 3.18121 1.181180 1.009110 1.2888 78.89 -0.2484 0.0769 0.3253 1290.3664 0.198112 -350.200521 -350.190642 -350.189698 -350.235011 36.510 -2010.988132 -2024.341524 -2036.790048 -1865.761215 7547 gdb_7548 CCCC1(O)CC1O 3.20713 1.212180 1.030940 2.0214 71.74 -0.2436 0.0738 0.3174 1226.9867 0.174512 -386.122945 -386.113389 -386.112445 -386.157070 35.283 -1825.975261 -1837.753605 -1849.016137 -1693.634241 7548 gdb_7549 CCOC1(C)CC1C 2.84138 1.423480 1.137990 0.9308 79.43 -0.2417 0.0886 0.3303 1188.2310 0.197559 -350.196583 -350.186672 -350.185727 -350.231159 36.221 -2008.517002 -2021.850313 -2034.298209 -1863.344050 7549 gdb_7550 CCOC1(C)CC1O 2.88396 1.470230 1.169940 2.5370 71.88 -0.2330 0.0830 0.3160 1123.6330 0.174204 -386.119433 -386.109961 -386.109017 -386.153575 34.759 -1823.771450 -1835.602504 -1846.865036 -1691.441097 7550 gdb_7551 CN1CC1(C)CCO 3.47941 1.120350 1.082530 1.7685 75.23 -0.2228 0.0809 0.3037 1226.8565 0.186812 -366.229174 -366.219461 -366.218517 -366.263543 35.364 -1880.363976 -1892.932354 -1904.787882 -1741.438504 7551 gdb_7552 COCC1(C)CC1C 3.15773 1.262030 1.065760 1.0138 79.81 -0.2495 0.0844 0.3339 1238.2955 0.197980 -350.188275 -350.178336 -350.177392 -350.222903 35.872 -2003.303657 -2016.619398 -2029.067922 -1858.163336 7552 gdb_7553 COCC1(C)CC1O 2.82873 1.577810 1.209110 2.7805 72.28 -0.2210 0.0741 0.2950 1088.7799 0.175082 -386.113658 -386.104378 -386.103433 -386.147230 34.159 -1820.147585 -1832.099122 -1843.361026 -1687.459552 7553 gdb_7554 COCC1(C)CN1C 2.99511 1.471920 1.181320 2.0385 76.39 -0.2213 0.0787 0.3000 1128.0293 0.186195 -366.222305 -366.212583 -366.211638 -366.256609 34.908 -1876.053617 -1888.616347 -1900.471247 -1737.087357 7554 gdb_7555 COCC1(C)NC1C 3.30716 1.261720 1.058410 1.4322 76.39 -0.2390 0.0804 0.3194 1221.9153 0.186737 -366.232790 -366.223017 -366.222073 -366.267275 35.019 -1882.633049 -1895.163776 -1907.019304 -1743.780368 7555 gdb_7556 COCC1(C)OC1C 3.36737 1.276310 1.060900 2.4481 72.67 -0.2533 0.0836 0.3370 1201.9705 0.173726 -386.117617 -386.107850 -386.106906 -386.152257 34.450 -1822.631893 -1834.277833 -1845.540365 -1690.614040 7556 gdb_7557 COCC1(O)CC1C 3.48851 1.239640 1.074510 1.8888 72.65 -0.2400 0.0811 0.3211 1197.4467 0.174753 -386.115180 -386.105727 -386.104783 -386.149194 34.418 -1821.102654 -1832.945631 -1844.208163 -1688.691980 7557 gdb_7558 COCC1(O)CC1O 3.51670 1.275580 1.098000 1.6598 65.42 -0.2394 0.0762 0.3156 1134.0756 0.151094 -422.037588 -422.028409 -422.027465 -422.071392 33.220 -1636.079743 -1646.316925 -1656.393464 -1516.652230 7558 gdb_7559 OCCC1(O)CC1O 3.24704 1.209070 1.031360 1.5959 64.35 -0.2497 0.0679 0.3176 1168.8377 0.151159 -422.042951 -422.033639 -422.032695 -422.076883 33.997 -1639.445074 -1649.598797 -1659.675336 -1520.097882 7559 gdb_7560 CC(=O)C1(CCC1)C 3.10839 1.641270 1.455570 2.6304 74.82 -0.2361 -0.0073 0.2288 989.1582 0.175387 -349.022094 -349.013139 -349.012195 -349.055742 33.003 -1899.366204 -1911.522308 -1922.784840 -1766.981885 7560 gdb_7561 CC(=O)C1(C)CCO1 2.94896 1.761240 1.606950 1.6875 67.44 -0.2314 -0.0146 0.2168 920.0122 0.151026 -384.948511 -384.939565 -384.938621 -384.983029 31.580 -1716.858976 -1727.242995 -1737.319535 -1598.135529 7561 gdb_7562 CC(=O)C1(COC1)C 3.07525 1.603580 1.540580 2.8292 67.45 -0.2482 -0.0196 0.2286 945.8469 0.151437 -384.938835 -384.929931 -384.928987 -384.973152 31.237 -1710.787199 -1721.197574 -1731.274113 -1591.937622 7562 gdb_7563 CC(=O)C1(CCC1)O 3.05213 1.893820 1.485340 2.7097 67.88 -0.2400 -0.0115 0.2285 919.3050 0.151581 -384.951003 -384.942379 -384.941435 -384.984335 31.893 -1718.422729 -1729.008806 -1739.085345 -1598.955055 7563 gdb_7564 CC(=O)C1(COC1)O 3.23120 1.778400 1.456260 3.0025 60.73 -0.2458 -0.0284 0.2174 901.2483 0.127593 -420.864374 -420.855758 -420.854814 -420.898435 30.144 -1527.729019 -1536.542383 -1545.432930 -1421.833738 7564 gdb_7565 CC1(CCC1)C(=O)N 3.17442 1.615680 1.520060 3.3883 70.98 -0.2381 0.0340 0.2721 955.6011 0.164935 -365.093815 -365.084934 -365.083990 -365.127581 32.767 -1795.767606 -1807.080965 -1817.750501 -1669.834707 7565 gdb_7566 CC1(CC[NH2+]1)C([O-])=O 3.17985 1.816660 1.517790 5.0677 63.56 -0.2441 0.0196 0.2637 894.2438 0.142775 -401.022751 -401.014930 -401.013985 -401.055034 29.044 -1614.841073 -1625.041860 -1634.524776 -1501.092517 7566 gdb_7567 CC1(CCO1)C(N)=O 3.03423 1.865350 1.600770 2.5131 63.84 -0.2320 0.0328 0.2648 882.0302 0.141542 -401.024646 -401.016243 -401.015299 -401.057756 30.709 -1616.030203 -1625.865779 -1635.349322 -1502.800596 7567 gdb_7568 CC1(C[NH2+]C1)C([O-])=O 2.93966 2.110950 1.519080 5.3564 63.81 -0.2554 0.0211 0.2766 868.2150 0.143192 -401.016597 -401.009017 -401.008073 -401.048256 28.724 -1610.979383 -1621.331399 -1630.814942 -1496.839261 7568 gdb_7569 CC1(COC1)C(=O)N 3.13226 1.642230 1.569340 3.7598 63.74 -0.2498 0.0218 0.2716 910.5238 0.141109 -401.011131 -401.002339 -401.001395 -401.045366 30.944 -1607.549419 -1617.140894 -1626.624437 -1495.025760 7569 gdb_7570 C1C(CO1)(C(=O)N)N 3.34736 1.799540 1.438050 4.1020 60.67 -0.2403 0.0222 0.2625 888.2534 0.131130 -417.060582 -417.052449 -417.051505 -417.093583 29.753 -1489.976195 -1499.092018 -1507.982566 -1383.055564 7570 gdb_7571 C1CC(C1)(C(=O)N)O 3.11134 1.964500 1.490970 3.0754 64.26 -0.2400 0.0359 0.2758 885.1276 0.141559 -401.026064 -401.017594 -401.016650 -401.060919 31.356 -1616.920011 -1626.713544 -1636.197087 -1504.785407 7571 gdb_7572 C1C(CO1)(C(=O)N)O 3.44454 1.812630 1.435950 3.8361 57.11 -0.2502 0.0206 0.2708 870.6945 0.117704 -436.941220 -436.932954 -436.932010 -436.974716 29.555 -1427.346404 -1435.490216 -1443.787767 -1327.473954 7572 gdb_7573 [NH3+]C1(CCC1)C([O-])=O 3.02387 1.969300 1.516450 4.8521 63.58 -0.2502 0.0190 0.2692 880.4150 0.143273 -401.024666 -401.016950 -401.016006 -401.056738 29.313 -1616.042753 -1626.309428 -1635.792971 -1502.161792 7573 gdb_7574 NC1(C[NH2+]C1)C([O-])=O 3.02646 2.126020 1.540750 5.1344 60.52 -0.2436 0.0161 0.2597 840.7866 0.132183 -417.063636 -417.056215 -417.055271 -417.095137 28.278 -1491.892607 -1501.455217 -1510.345765 -1384.030713 7574 gdb_7575 [NH3+]C1(COC1)C([O-])=O 3.36956 1.803180 1.445400 4.5571 56.55 -0.2581 0.0042 0.2623 868.7804 0.119352 -436.939323 -436.931703 -436.930759 -436.971881 27.537 -1426.156020 -1434.705202 -1443.002754 -1325.694966 7575 gdb_7576 OC1(C[NH2+]C1)C([O-])=O 3.09047 2.138620 1.559210 4.2409 57.07 -0.2723 0.0067 0.2790 818.7869 0.119991 -436.949636 -436.942675 -436.941731 -436.980637 26.817 -1432.627520 -1441.590231 -1449.887782 -1331.189435 7576 gdb_7577 CC(C)C1(CCC1)C 3.04028 1.494620 1.383520 0.0444 84.42 -0.2761 0.0760 0.3521 1091.9082 0.222774 -314.273560 -314.264131 -314.263187 -314.306803 36.554 -2193.153995 -2208.567499 -2222.202014 -2034.029635 7577 gdb_7578 CC(C)C1(C)CCO1 2.97572 1.582840 1.489740 1.5543 77.37 -0.2386 0.0762 0.3147 1026.6282 0.198642 -350.202514 -350.193115 -350.192171 -350.236271 35.076 -2012.238758 -2025.893354 -2038.341877 -1866.551876 7578 gdb_7579 CC(C)C1(COC1)C 3.04565 1.499960 1.413620 1.9407 77.01 -0.2421 0.0660 0.3082 1047.7314 0.198859 -350.192933 -350.183602 -350.182658 -350.226636 34.769 -2006.226594 -2019.923861 -2032.372384 -1860.505827 7579 gdb_7580 CC(C)C1(CCC1)O 2.92905 1.579900 1.501810 1.3454 77.38 -0.2525 0.0660 0.3185 1023.9739 0.198855 -350.204281 -350.195016 -350.194072 -350.237403 35.577 -2013.347566 -2027.086248 -2039.534772 -1867.262216 7580 gdb_7581 CC(C)C1(COC1)O 3.09273 1.562690 1.471190 0.7253 70.25 -0.2511 0.0565 0.3076 992.2453 0.175043 -386.122650 -386.113532 -386.112587 -386.156027 33.726 -1825.790146 -1837.843339 -1849.105243 -1692.979749 7581 gdb_7582 CC(O)C1(C)CCC1 2.84375 1.555810 1.517020 1.4199 77.28 -0.2572 0.0676 0.3249 1024.1512 0.199056 -350.200165 -350.190891 -350.189947 -350.233400 35.490 -2010.764739 -2024.497774 -2036.946297 -1864.750298 7582 gdb_7583 CC(O)C1(C)CCO1 3.11059 1.577760 1.491240 2.9089 70.28 -0.2359 0.0670 0.3028 986.2325 0.175083 -386.125478 -386.116344 -386.115399 -386.158894 33.892 -1827.564742 -1839.607894 -1850.869798 -1694.778817 7583 gdb_7584 CC(O)C1(C)COC1 3.03170 1.545330 1.495140 2.4656 70.28 -0.2412 0.0602 0.3014 987.5440 0.175300 -386.120030 -386.110879 -386.109935 -386.153681 33.611 -1824.146073 -1836.178558 -1847.441089 -1691.507613 7584 gdb_7585 CC(O)C1(O)CCC1 3.01197 1.601950 1.526600 2.0981 70.28 -0.2532 0.0607 0.3139 975.1391 0.175797 -386.132938 -386.124136 -386.123192 -386.165670 33.912 -1832.245959 -1844.497445 -1855.759976 -1699.030818 7585 gdb_7586 CC(O)C1(O)COC1 3.17114 1.586940 1.510400 1.9914 63.20 -0.2538 0.0501 0.3039 940.7712 0.151832 -422.050536 -422.041831 -422.040887 -422.083474 32.240 -1644.204729 -1654.739350 -1664.815890 -1524.233794 7586 gdb_7587 CC(C)C1(C)CC1C 2.51165 1.594770 1.372140 0.1081 85.10 -0.2551 0.0818 0.3370 1112.5580 0.221597 -314.273731 -314.263634 -314.262689 -314.307724 38.246 -2193.261299 -2208.255627 -2221.889515 -2034.607571 7587 gdb_7588 CC(C)C1(C)CC1O 2.53371 1.668010 1.416070 1.3258 77.98 -0.2496 0.0806 0.3302 1049.7653 0.198057 -350.197718 -350.187957 -350.187013 -350.231360 36.980 -2009.229225 -2022.656662 -2035.105186 -1863.470179 7588 gdb_7589 CC(C)C1(C)CN1C 2.59939 1.628780 1.422480 1.1492 82.03 -0.2176 0.0797 0.2973 1072.2236 0.209740 -330.307037 -330.297102 -330.296158 -330.340889 37.337 -2065.556943 -2079.763746 -2092.805266 -1913.192110 7589 gdb_7590 CC(C)C1(C)OC1C 2.61070 1.584570 1.394090 1.7231 78.02 -0.2531 0.0820 0.3352 1077.7512 0.197232 -350.205720 -350.195698 -350.194754 -350.240192 36.877 -2014.250552 -2027.514209 -2039.962733 -1869.012339 7590 gdb_7591 CC(C)C1(O)CC1C 2.64204 1.616100 1.386340 1.2350 78.07 -0.2487 0.0710 0.3197 1066.0680 0.197725 -350.201615 -350.191788 -350.190844 -350.235301 37.149 -2011.674627 -2025.060649 -2037.509173 -1865.943192 7591 gdb_7592 CC(C)C1(O)CC1O 2.66348 1.682840 1.431550 2.0303 71.04 -0.2437 0.0706 0.3143 1004.8214 0.174097 -386.124656 -386.115100 -386.114156 -386.158126 35.946 -1827.048929 -1838.827273 -1850.089805 -1694.296890 7592 gdb_7593 CC(O)C1(C)CC1C 2.57754 1.637380 1.387270 1.3567 78.08 -0.2545 0.0720 0.3264 1063.4780 0.197897 -350.200165 -350.190187 -350.189243 -350.234365 37.158 -2010.764739 -2024.056007 -2036.504531 -1865.355844 7593 gdb_7594 CC(O)C1(C)CC1O 2.64206 1.771230 1.424250 2.7527 70.86 -0.2513 0.0694 0.3207 991.3534 0.174866 -386.127396 -386.118031 -386.117086 -386.160635 35.439 -1828.768304 -1840.666502 -1851.928406 -1695.871310 7594 gdb_7595 CC(O)C1(C)CN1C 2.66872 1.694490 1.437770 1.5761 75.02 -0.2213 0.0689 0.2902 1019.9390 0.185922 -366.233751 -366.223927 -366.222982 -366.267712 36.295 -1883.236085 -1895.734809 -1907.589709 -1744.054589 7595 gdb_7596 CC(O)C1(C)NC1C 2.64289 1.599970 1.403280 2.0452 74.72 -0.2378 0.0679 0.3057 1048.6074 0.186420 -366.245532 -366.235616 -366.234672 -366.279934 36.416 -1890.628769 -1903.069762 -1914.925290 -1751.724004 7596 gdb_7597 CC(O)C1(C)OC1C 2.69233 1.575340 1.422550 1.0761 71.04 -0.2516 0.0700 0.3215 1033.4069 0.173767 -386.130465 -386.120698 -386.119754 -386.164581 35.692 -1830.694129 -1842.340069 -1853.602600 -1698.347461 7597 gdb_7598 CC(O)C1(O)CC1C 2.73001 1.623410 1.422570 2.0701 71.03 -0.2508 0.0628 0.3137 1017.6323 0.174497 -386.129194 -386.119728 -386.118784 -386.162746 35.606 -1829.896565 -1841.731385 -1852.993916 -1697.195982 7598 gdb_7599 CC(O)C1(O)CC1O 2.76865 1.639000 1.471290 3.3980 64.07 -0.2470 0.0596 0.3066 964.4074 0.150942 -422.050120 -422.041019 -422.040075 -422.083163 34.334 -1643.943686 -1654.229813 -1664.306353 -1524.038638 7599 gdb_7600 CC(=O)C1(C)CC1O 2.70934 1.990910 1.402230 3.3082 69.21 -0.2360 -0.0217 0.2143 946.3262 0.151348 -384.953899 -384.945254 -384.944310 -384.986658 32.511 -1720.239995 -1730.812894 -1740.889434 -1600.412759 7600 gdb_7601 CC(=O)C1(O)CC1O 2.80055 2.006750 1.427110 3.4763 62.45 -0.2356 -0.0260 0.2097 901.2146 0.127371 -420.878206 -420.869777 -420.868833 -420.910774 31.495 -1536.408723 -1545.339431 -1554.229979 -1429.576571 7601 gdb_7602 CC1(CC1[NH3+])C([O-])=O 3.34129 1.620730 1.322580 14.7207 67.26 -0.1671 -0.0318 0.1353 960.7940 0.141353 -400.944569 -400.935845 -400.934901 -400.977944 31.314 -1565.781165 -1575.415310 -1584.898854 -1452.717848 7602 gdb_7603 CC1(CC1O)C(N)=O 3.38356 1.609890 1.312200 2.4762 65.17 -0.2435 0.0323 0.2758 965.0639 0.140378 -401.021318 -401.012138 -401.011194 -401.055338 33.039 -1613.941853 -1623.289854 -1632.773398 -1501.283280 7603 gdb_7604 CC1CC1(C)C(C)=O 3.19192 1.550700 1.281380 2.7035 76.25 -0.2379 -0.0065 0.2314 1056.9717 0.174496 -349.026611 -349.017202 -349.016258 -349.060538 34.486 -1902.200662 -1914.071877 -1925.334409 -1769.991418 7604 gdb_7605 CC1CC1(C)C(N)=O 3.26728 1.579830 1.297030 3.4003 72.49 -0.2409 0.0353 0.2761 1021.3239 0.164208 -365.098120 -365.088823 -365.087878 -365.131734 34.176 -1798.469032 -1809.521348 -1820.190256 -1672.440752 7605 gdb_7606 CC1CC1([NH3+])C([O-])=O 3.37974 1.606680 1.320960 5.4372 64.57 -0.2462 0.0231 0.2693 971.5596 0.142047 -401.028378 -401.020040 -401.019096 -401.061039 31.024 -1618.372066 -1628.248431 -1637.731974 -1504.860708 7606 gdb_7607 CC1CC1(O)C(C)=O 3.33421 1.575030 1.312640 2.4423 69.55 -0.2356 -0.0110 0.2246 1008.4382 0.150583 -384.953423 -384.944254 -384.943310 -384.986997 33.406 -1719.941301 -1730.185385 -1740.261925 -1600.625484 7607 gdb_7608 CC1CC1(O)C(N)=O 3.45946 1.596220 1.319460 2.8396 65.46 -0.2381 0.0296 0.2677 975.3996 0.141019 -401.026976 -401.018318 -401.017374 -401.059723 32.452 -1617.492299 -1627.167860 -1636.651404 -1504.034907 7608 gdb_7609 CC1NC1(C)C(C)=O 3.22106 1.562180 1.308280 2.6152 72.95 -0.2476 -0.0190 0.2286 1031.6833 0.163226 -365.072885 -365.063600 -365.062656 -365.106541 33.616 -1782.633842 -1793.693688 -1804.363224 -1656.631918 7609 gdb_7610 CC1NC1(C)C(N)=O 3.33884 1.594040 1.309980 3.5765 69.11 -0.2438 0.0224 0.2662 998.7414 0.152895 -381.144744 -381.135549 -381.134605 -381.178273 33.336 -1679.121840 -1689.348982 -1699.425521 -1559.417596 7610 gdb_7611 CC1OC1(C)C(C)=O 3.25471 1.580970 1.303150 2.0614 68.88 -0.2416 -0.0198 0.2219 1014.9449 0.149796 -384.953450 -384.943994 -384.943049 -384.987677 33.306 -1719.958243 -1730.022233 -1740.098145 -1601.052190 7611 gdb_7612 CC1OC1(C)C(N)=O 3.36920 1.589500 1.336980 2.3383 64.95 -0.2418 0.0218 0.2635 979.0741 0.140053 -401.028588 -401.019601 -401.018657 -401.061947 32.543 -1618.503843 -1627.972954 -1637.456498 -1505.430487 7612 gdb_7613 CN1CC1(C)C(C)=O 3.17318 1.656870 1.322870 2.7922 72.74 -0.2278 -0.0107 0.2171 1007.9414 0.162185 -365.058083 -365.048577 -365.047633 -365.092496 33.835 -1773.345454 -1784.266621 -1794.936156 -1647.818554 7613 gdb_7614 CN1CC1(C)C(N)=O 3.34473 1.663200 1.350250 3.2769 68.89 -0.2289 0.0301 0.2590 972.1596 0.152829 -381.133236 -381.124380 -381.123436 -381.166214 32.832 -1671.900467 -1682.340334 -1692.416873 -1551.850465 7614 gdb_7615 NC(=O)C1(O)CC1O 2.80617 2.085780 1.458160 4.0755 58.36 -0.2332 0.0151 0.2483 863.3422 0.117929 -436.952479 -436.944590 -436.943645 -436.984226 30.457 -1434.411528 -1442.791911 -1451.088835 -1333.441565 7615 gdb_7616 [NH3+]C1(CC1O)C([O-])=O 3.46433 1.645130 1.351240 5.3972 57.41 -0.2495 0.0182 0.2677 912.5080 0.118593 -436.951573 -436.943601 -436.942656 -436.983758 29.628 -1433.843005 -1442.171304 -1450.468228 -1333.147891 7616 gdb_7617 NC1(CC1[NH3+])C([O-])=O 3.42758 1.630730 1.349010 5.3207 61.34 -0.2456 0.0237 0.2693 935.0908 0.131897 -417.075445 -417.067558 -417.066613 -417.107426 30.030 -1499.302861 -1508.573052 -1517.462972 -1391.742171 7617 gdb_7618 [NH3+]C1CC1(O)C([O-])=O 3.55677 1.640610 1.359780 5.2138 57.93 -0.2527 0.0162 0.2689 913.4898 0.118918 -436.954216 -436.946514 -436.945570 -436.986138 29.166 -1435.501511 -1443.999238 -1452.296789 -1334.641362 7618 gdb_7619 CC(=O)C1CC(=N)O1 4.75885 1.363060 1.211890 0.7817 62.97 -0.2553 -0.0326 0.2228 987.9090 0.117201 -399.816678 -399.808734 -399.807790 -399.850027 28.055 -1485.871031 -1494.217528 -1502.515080 -1386.162361 7619 gdb_7620 CC(=O)C1CC(=O)C1 5.28496 1.185850 1.095680 3.6468 66.48 -0.2478 -0.0249 0.2229 1083.8516 0.127869 -383.771538 -383.763268 -383.762324 -383.805496 29.234 -1606.149446 -1615.180556 -1624.071103 -1500.445555 7620 gdb_7621 CC(=O)C1CC(=O)N1 4.84412 1.322390 1.183450 4.5827 62.40 -0.2523 -0.0306 0.2217 1010.5463 0.117238 -399.840512 -399.832354 -399.831410 -399.874068 28.493 -1500.827080 -1509.039291 -1517.336842 -1401.248305 7621 gdb_7622 CC(=O)C1CC(=O)O1 4.58477 1.395530 1.182420 2.2838 57.99 -0.2643 -0.0386 0.2257 979.9914 0.105009 -419.721007 -419.713162 -419.712218 -419.755050 27.069 -1438.107556 -1445.627624 -1453.332179 -1345.571941 7622 gdb_7623 CC(=O)N1CC(=O)C1 5.30335 1.286870 1.062430 2.5844 63.76 -0.2507 -0.0424 0.2083 1052.6284 0.116768 -399.829824 -399.821658 -399.820714 -399.863288 28.210 -1494.120264 -1502.327455 -1510.625006 -1394.483758 7623 gdb_7624 NC(=O)C1CC(=N)O1 4.96594 1.391260 1.213420 2.1865 59.34 -0.2542 0.0122 0.2665 959.7794 0.107395 -415.891622 -415.884055 -415.883111 -415.924184 27.403 -1384.294894 -1391.988782 -1399.693337 -1290.469748 7624 gdb_7625 C1C(CC1=O)C(=O)N 5.65754 1.155020 1.136270 4.9504 62.90 -0.2444 -0.0171 0.2273 1047.3395 0.117748 -399.843849 -399.835718 -399.834774 -399.877584 28.854 -1502.921078 -1511.150231 -1519.447783 -1403.454626 7625 gdb_7626 NC(=O)C1CC(=O)N1 4.88461 1.356230 1.202530 5.5414 58.58 -0.2511 0.0098 0.2609 969.3008 0.107015 -415.911828 -415.903843 -415.902899 -415.945262 28.165 -1396.974341 -1404.405930 -1412.110486 -1303.696383 7626 gdb_7627 NC(=O)C1CC(=O)O1 4.99172 1.396430 1.219570 1.1445 54.37 -0.2628 -0.0052 0.2576 936.6407 0.095416 -435.796262 -435.788891 -435.787947 -435.828690 26.341 -1336.726574 -1343.654901 -1350.766461 -1249.554907 7627 gdb_7628 C1C(=O)CN1C(=O)N 5.40803 1.324270 1.105570 3.3508 59.48 -0.2533 -0.0370 0.2163 1000.9720 0.106901 -415.893110 -415.885561 -415.884616 -415.925317 27.393 -1385.228628 -1392.933811 -1400.637739 -1291.180716 7628 gdb_7629 [O-]C(=O)C1CC(=[NH2+])N1 5.00121 1.358920 1.179510 6.1302 59.51 -0.2416 0.0081 0.2497 977.5843 0.107739 -415.886774 -415.879238 -415.878294 -415.919076 27.438 -1381.252731 -1388.966071 -1396.670627 -1287.264432 7629 gdb_7630 CC(C)C1CC(=N)O1 4.15022 1.306860 1.265360 2.8419 72.81 -0.2588 0.0298 0.2886 1065.4792 0.164859 -365.074992 -365.066481 -365.065537 -365.108123 31.546 -1783.956004 -1795.501542 -1806.171077 -1657.624637 7630 gdb_7631 CC(C)C1CC(=O)C1 4.59988 1.158940 0.974490 2.9631 75.73 -0.2390 -0.0158 0.2233 1217.2004 0.174989 -349.025054 -349.016185 -349.015241 -349.058609 33.004 -1901.223631 -1913.433701 -1924.696232 -1768.780954 7631 gdb_7632 CC(C)C1CC(=O)N1 4.26564 1.241540 1.193290 3.8666 72.09 -0.2458 0.0357 0.2815 1095.4964 0.164793 -365.095946 -365.087266 -365.086322 -365.129294 32.078 -1797.104827 -1808.544316 -1819.213852 -1670.909630 7632 gdb_7633 CC(C)C1CC(=O)O1 4.17027 1.312010 1.269370 4.1042 67.75 -0.2731 0.0123 0.2853 1042.9355 0.152804 -384.980069 -384.971717 -384.970773 -385.013097 30.557 -1736.661905 -1747.418665 -1757.495204 -1617.003469 7633 gdb_7634 CC(C)N1CC(=O)C1 4.79752 1.231290 1.025190 2.7158 73.21 -0.2294 -0.0221 0.2073 1153.6210 0.163382 -365.058984 -365.050403 -365.049459 -365.091941 31.861 -1773.910840 -1785.412452 -1796.081988 -1647.470286 7634 gdb_7635 CC(O)C1CC(=N)O1 4.35623 1.345340 1.308170 2.6310 65.89 -0.2647 0.0255 0.2903 1005.4292 0.141494 -401.003328 -400.995219 -400.994275 -401.035963 30.110 -1602.652966 -1612.673030 -1622.156573 -1489.125293 7635 gdb_7636 CC(O)C1CC(=O)C1 4.75404 1.164540 0.987140 3.1673 68.65 -0.2411 -0.0187 0.2224 1165.0833 0.151324 -384.950518 -384.941831 -384.940886 -384.984278 31.871 -1718.118387 -1728.664931 -1738.740843 -1598.919287 7636 gdb_7637 CC(O)C1CC(=O)N1 4.52729 1.273810 1.222960 3.6365 65.18 -0.2539 0.0232 0.2771 1036.6939 0.141591 -401.024471 -401.016294 -401.015350 -401.057078 30.474 -1615.920389 -1625.897782 -1635.381325 -1502.375145 7637 gdb_7638 CC(O)C1CC(=O)O1 4.35031 1.358190 1.323840 3.5547 60.82 -0.2779 0.0081 0.2861 979.0579 0.129559 -420.908469 -420.900552 -420.899607 -420.940961 29.049 -1555.399028 -1564.651021 -1573.540941 -1448.519185 7638 gdb_7639 CC(C)C1CC(C)C1 4.16799 1.102560 0.954130 0.0927 85.90 -0.2777 0.0859 0.3636 1344.7170 0.222543 -314.278365 -314.268749 -314.267805 -314.312405 36.362 -2196.169176 -2211.465335 -2225.099851 -2037.544941 7639 gdb_7640 CC(C)C1CC(C)O1 3.63797 1.313040 1.244570 1.4679 78.29 -0.2395 0.0835 0.3231 1134.9415 0.198903 -350.205323 -350.195974 -350.195030 -350.239334 34.635 -2014.001431 -2027.687402 -2040.135925 -1868.473936 7640 gdb_7641 CC(C)C1CC(O)C1 4.26932 1.107080 0.956350 1.3334 78.63 -0.2525 0.0782 0.3307 1285.7702 0.199032 -350.202828 -350.193472 -350.192528 -350.236651 35.175 -2012.435796 -2026.117374 -2038.565898 -1866.790329 7641 gdb_7642 CC(O)C1CC(C)C1 4.30810 1.102580 0.961510 1.5227 78.72 -0.2544 0.0738 0.3282 1294.8346 0.199002 -350.203680 -350.194272 -350.193328 -350.237660 35.208 -2012.970433 -2026.619382 -2039.067905 -1867.423486 7642 gdb_7643 CC(O)C1CC(C)O1 3.79465 1.386800 1.305220 1.5614 71.24 -0.2509 0.0781 0.3290 1059.1632 0.176058 -386.135650 -386.126876 -386.125932 -386.168949 32.857 -1833.947763 -1846.216819 -1857.479351 -1701.088420 7643 gdb_7644 CC(O)C1CC(O)C1 4.46853 1.095360 0.954010 1.5352 71.17 -0.2552 0.0688 0.3240 1242.2471 0.175653 -386.128627 -386.119570 -386.118626 -386.162229 33.918 -1829.540768 -1841.632238 -1852.894770 -1696.871560 7644 gdb_7645 CC(=O)C1CC(O)C1 3.77418 1.547370 1.341040 4.0080 68.26 -0.2447 -0.0281 0.2165 979.8286 0.152921 -384.952048 -384.943838 -384.942894 -384.985263 30.442 -1719.078476 -1729.924341 -1740.000881 -1599.537384 7645 gdb_7646 CC(=O)N1CC(C1)O 4.69376 1.254650 1.068680 3.6031 66.69 -0.2341 0.0327 0.2668 1100.3476 0.140673 -401.011676 -401.002799 -401.001854 -401.046360 30.461 -1607.891411 -1617.429548 -1626.912464 -1495.649504 7646 gdb_7647 CC1CC(C1)C(C)=O 4.63467 1.207640 1.118700 2.4837 75.74 -0.2390 -0.0080 0.2310 1159.8183 0.175483 -349.024236 -349.015223 -349.014279 -349.058427 32.602 -1900.710328 -1912.830037 -1924.092569 -1768.666747 7647 gdb_7648 CC1CC(C1)C(N)=O 5.00563 1.191430 1.140280 3.2556 72.31 -0.2401 0.0336 0.2737 1124.3533 0.165152 -365.095781 -365.086716 -365.085772 -365.131459 32.299 -1797.001288 -1808.199186 -1818.868722 -1672.268187 7648 gdb_7649 CC1CC([NH2+]1)C([O-])=O 5.13876 1.241940 1.117330 5.4431 64.49 -0.2458 0.0183 0.2641 1076.7293 0.143025 -401.021981 -401.014170 -401.013226 -401.054659 28.653 -1614.357891 -1624.564953 -1634.048496 -1500.857201 7649 gdb_7650 CC1CC(O1)C(C)=O 4.71106 1.289430 1.093430 1.8617 68.35 -0.2325 -0.0154 0.2171 1111.7841 0.151288 -384.949364 -384.940499 -384.939555 -384.984069 31.115 -1717.394242 -1727.829089 -1737.905628 -1598.788138 7650 gdb_7651 CC1CC(O1)C(N)=O 5.02574 1.294940 1.131010 2.9761 64.61 -0.2332 0.0316 0.2648 1065.2574 0.141739 -401.025089 -401.016703 -401.015759 -401.058662 30.317 -1616.308189 -1626.154433 -1635.637977 -1503.369119 7651 gdb_7652 CC1CN(C1)C(=O)C 4.56881 1.247910 1.065110 4.0404 73.80 -0.2313 0.0364 0.2677 1154.9133 0.164308 -365.089373 -365.080203 -365.079259 -365.124571 31.640 -1792.980211 -1804.112220 -1814.781756 -1667.945905 7652 gdb_7653 CC1CN(C1)C(=O)N 5.01531 1.260210 1.071820 3.7661 69.56 -0.2322 0.0564 0.2886 1116.6467 0.154573 -381.151475 -381.143010 -381.142066 -381.184770 30.805 -1683.345603 -1694.030827 -1704.107366 -1563.494522 7653 gdb_7654 C[NH+]1CC(C1)C([O-])=O 3.93229 1.581400 1.378260 11.7255 65.18 -0.1772 -0.0034 0.1737 931.1771 0.143771 -400.962216 -400.954534 -400.953590 -400.994963 28.223 -1576.854816 -1587.142826 -1596.626369 -1463.397424 7654 gdb_7655 NC(=O)C1CC(O)C1 3.78346 1.611300 1.377930 5.2257 64.77 -0.2375 0.0163 0.2537 931.7338 0.142846 -401.025687 -401.017726 -401.016781 -401.058228 29.933 -1616.683440 -1626.796375 -1636.279291 -1503.096781 7655 gdb_7656 C1C(CN1C(=O)N)O 4.71782 1.287810 1.113910 3.4298 62.38 -0.2360 0.0556 0.2917 1049.2632 0.130870 -417.073955 -417.065750 -417.064806 -417.106995 29.693 -1498.367873 -1507.438515 -1516.329063 -1391.471715 7656 gdb_7657 [NH3+]C1CC(C1)C([O-])=O 4.82716 1.281440 1.214550 16.5398 69.32 -0.1511 -0.0374 0.1138 1021.3873 0.142938 -400.937791 -400.929734 -400.928790 -400.970767 29.406 -1561.527909 -1571.580603 -1581.064146 -1448.214216 7657 gdb_7658 CC1(C)C2CC1C2O 3.03258 2.147010 1.508450 1.5519 74.98 -0.2512 0.0810 0.3322 907.2052 0.176718 -348.943292 -348.935095 -348.934151 -348.975353 32.137 -1849.917240 -1862.548996 -1873.811527 -1716.537064 7658 gdb_7659 CC1(C)C2OC1C2O 3.13617 2.149190 1.511030 1.6731 68.26 -0.2417 0.0602 0.3019 877.0129 0.151896 -384.864244 -384.856206 -384.855262 -384.895942 31.130 -1663.980676 -1674.934473 -1685.011012 -1543.487652 7659 gdb_7660 CC1(O)C2CC1C2O 3.13972 2.245200 1.572160 2.9572 67.92 -0.2400 0.0631 0.3031 850.5434 0.153834 -384.887531 -384.880173 -384.879228 -384.918414 30.097 -1678.593478 -1689.973981 -1700.049893 -1557.589035 7660 gdb_7661 CC1(O)C2NC1C2O 3.20105 2.248260 1.574420 1.8718 64.63 -0.2418 0.0585 0.3003 832.6199 0.142348 -400.924771 -400.917534 -400.916590 -400.955542 29.346 -1553.357741 -1563.924993 -1573.408536 -1438.660391 7661 gdb_7662 CC1(O)C2OC1C2O 3.22902 2.252460 1.573210 2.9749 60.67 -0.2456 0.0479 0.2935 818.9776 0.129163 -420.802313 -420.795071 -420.794126 -420.833122 29.006 -1488.785183 -1498.460744 -1507.350664 -1380.849242 7662 gdb_7663 CC1C2CC1C2(C)C 3.76497 1.678410 1.377690 0.1177 82.95 -0.2799 0.0942 0.3740 1014.9573 0.200120 -313.018955 -313.010416 -313.009472 -313.051384 33.491 -2033.729686 -2047.924567 -2060.373091 -1887.465496 7663 gdb_7664 CC1C2CC1C2(C)O 3.87387 1.713860 1.409450 1.4198 75.53 -0.2530 0.0764 0.3293 961.2330 0.176541 -348.952724 -348.944617 -348.943673 -348.984370 32.264 -1855.835905 -1868.524137 -1879.786668 -1722.195313 7664 gdb_7665 CC1C2OC1C2(C)C 3.91472 1.718970 1.404950 1.8095 75.61 -0.2350 0.0915 0.3265 972.1767 0.175366 -348.941647 -348.933378 -348.932434 -348.973493 32.369 -1848.884987 -1861.471563 -1872.734095 -1715.369898 7665 gdb_7666 CC1C2OC1C2(C)O 4.06673 1.741570 1.430400 1.8896 68.00 -0.2522 0.0762 0.3285 921.5318 0.152331 -384.875977 -384.868254 -384.867310 -384.907361 30.507 -1671.343239 -1682.494701 -1692.571241 -1550.653178 7666 gdb_7667 CN1C2CC1C2(C)O 3.12984 2.187290 1.537670 2.0692 72.98 -0.2029 0.0752 0.2782 882.2818 0.163862 -364.970689 -364.962498 -364.961554 -365.002761 31.843 -1718.504933 -1730.251273 -1740.920809 -1591.509034 7667 gdb_7668 CC1(C)CC2CCC12 3.47504 1.732450 1.543590 0.0915 81.24 -0.2596 0.0811 0.3407 967.0788 0.200673 -313.052814 -313.044688 -313.043744 -313.084904 32.422 -2054.976513 -2069.430556 -2081.879079 -1908.499598 7668 gdb_7669 CC1(C)CC2COC12 3.54176 1.829660 1.619350 1.6450 74.15 -0.2385 0.0781 0.3165 906.7707 0.176902 -348.978062 -348.970185 -348.969241 -349.009848 30.712 -1871.735728 -1884.568287 -1895.830818 -1738.182987 7669 gdb_7670 CC1(C)CC2OCC12 3.54378 1.781900 1.614970 1.7852 74.04 -0.2381 0.0772 0.3153 910.8449 0.176938 -348.975480 -348.967645 -348.966701 -349.007432 30.654 -1870.115499 -1882.974414 -1894.236945 -1736.666926 7670 gdb_7671 CC1(C)OC2CCC12 3.59466 1.817300 1.647280 1.5774 74.20 -0.2354 0.0830 0.3184 906.0077 0.176483 -348.984539 -348.976591 -348.975646 -349.016427 31.094 -1875.800104 -1888.588109 -1899.850013 -1742.311369 7671 gdb_7672 CC1(C)OC2COC12 3.70174 1.902140 1.703090 1.1597 67.19 -0.2439 0.0655 0.3094 852.4777 0.152673 -384.906752 -384.899095 -384.898151 -384.938247 29.384 -1690.654828 -1701.847706 -1711.924246 -1570.034421 7672 gdb_7673 CC1(O)CC2CCC12 3.55473 1.755940 1.569160 1.2285 74.07 -0.2479 0.0756 0.3235 920.6918 0.176723 -348.980490 -348.972514 -348.971569 -349.012800 31.442 -1873.259320 -1886.029755 -1897.291659 -1740.035394 7673 gdb_7674 CC1(O)CC2COC12 3.62388 1.856220 1.645280 2.1619 66.97 -0.2429 0.0714 0.3143 860.8730 0.152936 -384.904789 -384.897065 -384.896121 -384.936525 29.768 -1689.423028 -1700.573863 -1710.650402 -1568.953850 7674 gdb_7675 CC1(O)CC2OCC12 3.61990 1.813050 1.646630 1.5440 67.00 -0.2408 0.0695 0.3104 862.6742 0.153044 -384.903122 -384.895498 -384.894554 -384.934967 29.642 -1688.376970 -1699.590556 -1709.667096 -1567.976191 7675 gdb_7676 CC1(O)CN2CCC12 3.57348 1.810860 1.647440 2.4227 70.38 -0.2067 0.0689 0.2756 882.4103 0.165247 -365.014367 -365.006577 -365.005632 -365.046260 30.405 -1745.913271 -1757.911243 -1768.580151 -1618.805048 7676 gdb_7677 CC1(C)C2CC(=O)C12 3.87925 1.549670 1.512240 3.3785 72.94 -0.2368 -0.0082 0.2286 937.1938 0.152569 -347.803535 -347.795653 -347.794709 -347.835259 30.429 -1762.561084 -1773.613400 -1783.689940 -1642.340400 7677 gdb_7678 CC1(C)C2CC(=O)N12 3.80968 1.697780 1.599650 3.9375 68.81 -0.2423 -0.0077 0.2346 885.1014 0.140834 -363.854252 -363.846452 -363.845508 -363.885895 29.675 -1645.782287 -1655.996879 -1665.480422 -1531.888148 7678 gdb_7679 CC1(C)C2N1CC2=O 4.05260 1.578390 1.537640 2.5695 69.55 -0.2400 -0.0236 0.2164 909.0489 0.140803 -363.840395 -363.832654 -363.831709 -363.872003 29.601 -1637.086895 -1647.338509 -1656.821425 -1523.170793 7679 gdb_7680 CC1(C)C2NC(=O)C12 4.03838 1.617450 1.522280 3.9149 68.97 -0.2417 0.0097 0.2513 903.8798 0.141698 -363.863513 -363.855838 -363.854893 -363.894965 29.558 -1651.593648 -1661.886678 -1671.369594 -1537.579655 7680 gdb_7681 CC1(C)C2OC(=N)C12 4.19938 1.600300 1.526480 2.8661 70.39 -0.2548 0.0193 0.2740 909.0235 0.141198 -363.840774 -363.833067 -363.832123 -363.872300 29.550 -1637.324721 -1647.597671 -1657.081214 -1523.357164 7681 gdb_7682 CC1(C)C2OC(=O)C12 4.24446 1.603740 1.525210 4.3900 65.01 -0.2734 0.0012 0.2746 889.8279 0.129189 -383.744665 -383.737131 -383.736187 -383.776096 28.521 -1589.286397 -1598.779353 -1607.669900 -1481.996790 7682 gdb_7683 CC1(O)C2CC(=O)C12 3.99024 1.562300 1.517150 2.5659 65.96 -0.2377 -0.0110 0.2268 891.6970 0.128798 -383.727994 -383.720416 -383.719472 -383.759420 29.320 -1578.825194 -1588.290540 -1597.181087 -1471.532450 7683 gdb_7684 CC1(O)C2NC(=O)C12 4.10657 1.640170 1.540950 4.3687 61.74 -0.2398 0.0077 0.2475 856.1513 0.117778 -399.786707 -399.779249 -399.778305 -399.817986 28.542 -1467.063959 -1475.715425 -1484.012977 -1366.056345 7684 gdb_7685 CC1(O)C2OC(=N)C12 4.27364 1.619710 1.547040 3.1264 63.02 -0.2501 0.0163 0.2663 861.3438 0.117315 -399.763159 -399.755707 -399.754763 -399.794457 28.485 -1452.287377 -1460.942608 -1469.240160 -1351.291686 7685 gdb_7686 CC1(O)C2OC(=O)C12 4.36130 1.619970 1.536830 3.8680 58.10 -0.2702 -0.0014 0.2688 843.1418 0.105377 -419.668053 -419.660811 -419.659866 -419.699205 27.422 -1404.878444 -1412.776900 -1420.480828 -1310.528701 7686 gdb_7687 CC1(C)C2C(O)CN12 3.51439 1.727440 1.545610 1.6531 71.66 -0.2281 0.0587 0.2869 922.7315 0.164694 -365.016692 -365.008453 -365.007508 -365.048549 31.904 -1747.372229 -1759.088450 -1769.757358 -1620.241416 7687 gdb_7688 CC1(C)C2CC(O)C12 3.39643 1.705980 1.511060 1.4099 75.22 -0.2469 0.0728 0.3197 950.7577 0.176378 -348.977427 -348.969075 -348.968131 -349.009348 32.700 -1871.337260 -1883.871752 -1895.134283 -1737.869233 7688 gdb_7689 CC1(O)C2CC(O)C12 3.44525 1.735600 1.529670 2.2395 67.88 -0.2391 0.0682 0.3073 901.9333 0.152481 -384.901604 -384.893484 -384.892539 -384.933326 31.677 -1687.424412 -1698.326753 -1708.402665 -1566.946449 7689 gdb_7690 CC1CC2C1C2(C)C 3.88688 1.433670 1.357930 0.0979 82.63 -0.2454 0.0941 0.3396 1067.4472 0.199765 -313.052906 -313.044279 -313.043335 -313.085100 33.913 -2055.034244 -2069.173904 -2081.622428 -1908.622589 7690 gdb_7691 CC1CC2C1C2(C)O 3.98451 1.441360 1.371620 1.2704 75.22 -0.2400 0.0767 0.3167 1020.0438 0.175889 -348.976933 -348.968547 -348.967602 -349.008916 32.890 -1871.027270 -1883.540427 -1894.802331 -1737.598149 7691 gdb_7692 CC1OC2C1C2(C)C 4.18553 1.486700 1.378980 1.5599 75.46 -0.2278 0.0877 0.3155 1015.7779 0.175372 -348.974477 -348.965990 -348.965046 -349.006632 32.601 -1869.486108 -1881.935887 -1893.198418 -1736.164918 7692 gdb_7693 CC1OC2C1C2(C)O 4.29496 1.494960 1.392150 0.4414 68.03 -0.2230 0.0715 0.2945 968.8272 0.151605 -384.897316 -384.889109 -384.888165 -384.929222 31.498 -1684.733653 -1695.581401 -1705.657941 -1564.371152 7693 gdb_7694 CC1(C)CC2CC1C2 3.24611 1.984030 1.779590 0.0669 80.88 -0.2879 0.0855 0.3734 893.9940 0.202456 -313.068843 -313.061370 -313.060426 -313.099710 31.248 -2065.034855 -2079.898661 -2092.347184 -1917.790496 7694 gdb_7695 CC1(C)CC2CC1O2 3.32364 2.046230 1.819270 1.6265 73.42 -0.2411 0.0865 0.3276 851.2086 0.177955 -348.992032 -348.984661 -348.983717 -349.022887 30.091 -1880.502028 -1893.652107 -1904.914639 -1746.365077 7695 gdb_7696 CC1(C)OC2CC1C2 3.37625 2.096640 1.846140 1.4532 73.97 -0.2337 0.0903 0.3240 843.0306 0.177845 -348.992128 -348.984715 -348.983771 -349.023135 30.187 -1880.562269 -1893.685993 -1904.948524 -1746.520699 7696 gdb_7697 CC1(O)CC2CC1C2 3.34429 2.025210 1.828480 1.2692 73.91 -0.2545 0.0764 0.3309 846.0672 0.178632 -348.999487 -348.992229 -348.991285 -349.030175 30.180 -1885.180108 -1898.401095 -1909.663627 -1750.938363 7697 gdb_7698 CC1(O)CC2CC1O2 3.42212 2.086280 1.866310 1.6929 66.47 -0.2421 0.0742 0.3163 804.4157 0.154200 -384.921038 -384.913878 -384.912934 -384.951741 29.007 -1699.619422 -1711.124172 -1721.200711 -1578.502027 7698 gdb_7699 [NH2+]=C1[CH-]C(=O)C=CN1 3.88552 1.860290 1.260960 6.9905 68.16 -0.2073 -0.0043 0.2030 896.7107 0.110101 -378.780318 -378.773503 -378.772559 -378.811015 26.525 -1451.126485 -1459.292887 -1466.997443 -1356.387059 7699 gdb_7700 N=C1CC=CC(=O)N1 3.57057 1.989960 1.287690 1.8934 66.95 -0.2550 -0.0519 0.2031 882.8166 0.109533 -378.783134 -378.776362 -378.775417 -378.815076 25.176 -1452.893551 -1461.086936 -1468.790864 -1358.935373 7700 gdb_7701 N=C1CC=CC(=O)O1 3.55495 2.090040 1.345930 3.5535 62.60 -0.2778 -0.0635 0.2143 845.9077 0.096564 -398.653984 -398.647391 -398.646447 -398.685298 24.241 -1384.121702 -1391.538858 -1398.650418 -1296.507013 7701 gdb_7702 N=C1NC(=O)CC=C1 3.57743 1.990850 1.288980 1.4401 68.08 -0.2582 -0.0439 0.2143 882.1445 0.109711 -378.785747 -378.779105 -378.778161 -378.816871 25.100 -1454.533232 -1462.808193 -1470.512748 -1360.061752 7702 gdb_7703 N=C1OC(=O)CC=C1 3.56002 2.085450 1.325580 3.2740 63.85 -0.2734 -0.0529 0.2205 852.1843 0.096552 -398.656156 -398.649539 -398.648595 -398.687642 24.255 -1385.484651 -1392.886747 -1399.998307 -1297.977894 7703 gdb_7704 C1C=CC(=O)CC1=O 3.41140 1.930220 1.312860 3.7320 65.56 -0.2501 -0.0640 0.1861 880.9817 0.107315 -382.594998 -382.588168 -382.587224 -382.626399 25.411 -1495.711627 -1503.869244 -1511.573800 -1401.774157 7704 gdb_7705 N=C1CC(=N)OCO1 3.68214 1.954690 1.379700 3.4489 60.55 -0.2764 -0.0007 0.2757 853.8581 0.109112 -415.880618 -415.873966 -415.873021 -415.911750 24.896 -1377.389785 -1385.657844 -1393.361772 -1282.667302 7705 gdb_7706 N=C1CC(=O)CCO1 3.40462 1.899340 1.319050 3.5573 62.92 -0.2547 -0.0300 0.2247 893.9800 0.119625 -399.836144 -399.829116 -399.828172 -399.867864 26.217 -1498.086121 -1507.007417 -1515.304968 -1397.355239 7706 gdb_7707 N=C1CC(=O)OCO1 3.72247 1.950390 1.378120 3.5746 55.64 -0.2820 -0.0146 0.2674 836.6061 0.096797 -435.781120 -435.774593 -435.773649 -435.812172 24.034 -1327.224833 -1334.682778 -1341.794337 -1239.189713 7707 gdb_7708 N=C1CCCC(=O)N1 3.30102 1.927680 1.270130 1.5395 68.06 -0.2569 -0.0121 0.2448 925.5078 0.133548 -379.988784 -379.981812 -379.980868 -380.020182 26.618 -1581.598156 -1591.443145 -1600.333693 -1473.927652 7708 gdb_7709 N=C1CCCC(=O)O1 3.28699 2.015130 1.308200 3.3159 63.46 -0.2731 -0.0169 0.2562 894.6303 0.120334 -399.859093 -399.852133 -399.851189 -399.890811 25.838 -1512.486825 -1521.450791 -1529.748343 -1411.754688 7709 gdb_7710 N=C1CCNC(=O)N1 3.50680 1.946080 1.295890 2.2572 64.38 -0.2545 0.0026 0.2571 894.4110 0.122639 -396.049056 -396.042158 -396.041214 -396.080285 26.168 -1470.815208 -1479.817452 -1488.115003 -1369.416028 7710 gdb_7711 N=C1CCNC(=O)O1 3.48671 2.036450 1.342820 4.1353 60.17 -0.2710 -0.0033 0.2677 861.9090 0.109555 -415.920380 -415.913512 -415.912568 -415.951879 25.252 -1402.340798 -1410.473315 -1418.177870 -1307.848610 7711 gdb_7712 N=C1CCOC(=O)N1 3.63337 1.957030 1.321370 2.1960 60.71 -0.2677 -0.0097 0.2580 868.9787 0.109961 -415.921572 -415.914915 -415.913971 -415.952657 24.888 -1403.088789 -1411.353710 -1419.058265 -1308.336812 7712 gdb_7713 N=C1CCOC(=O)O1 3.61716 2.046900 1.367710 3.5764 56.53 -0.2894 -0.0155 0.2739 837.3970 0.096783 -435.790970 -435.784368 -435.783424 -435.822248 23.983 -1333.405797 -1340.816678 -1347.928238 -1245.512494 7713 gdb_7714 N=C1CNCC(=O)N1 3.37846 1.955630 1.288400 0.6148 64.38 -0.2378 -0.0169 0.2209 898.0369 0.122228 -396.023192 -396.016292 -396.015348 -396.054556 26.062 -1454.585315 -1463.586304 -1471.883855 -1353.270849 7714 gdb_7715 N=C1CNCC(=O)O1 3.36674 2.043110 1.329580 2.1151 59.84 -0.2498 -0.0224 0.2274 866.7473 0.109094 -415.893423 -415.886555 -415.885611 -415.925086 25.224 -1385.425038 -1393.557554 -1401.262110 -1291.035762 7715 gdb_7716 N=C1COCC(=N)N1 3.47311 1.971660 1.301940 1.7732 66.55 -0.2481 -0.0091 0.2391 894.4699 0.121497 -395.995503 -395.988600 -395.987656 -396.026811 26.154 -1437.210218 -1446.209325 -1454.506876 -1335.860612 7716 gdb_7717 N=C1COCC(=O)N1 3.46873 1.983490 1.305970 0.8718 61.21 -0.2619 -0.0223 0.2397 874.9417 0.109267 -415.898851 -415.892088 -415.891144 -415.930076 25.192 -1388.831157 -1397.029562 -1404.734117 -1294.167031 7717 gdb_7718 N=C1COCC(=O)O1 3.44929 2.074590 1.345640 1.9870 56.65 -0.2784 -0.0285 0.2499 844.6142 0.096156 -435.768775 -435.762058 -435.761114 -435.800243 24.326 -1319.478235 -1326.816952 -1333.928512 -1231.704158 7718 gdb_7719 N=C1NC(=N)OCO1 3.95130 2.013060 1.378130 3.0909 58.75 -0.2483 0.0092 0.2575 830.1895 0.098422 -431.950994 -431.944538 -431.943594 -431.981863 24.169 -1272.947187 -1280.449057 -1287.560617 -1184.437043 7719 gdb_7720 N=C1NC(=O)CCO1 3.61199 1.966920 1.320270 3.2442 61.26 -0.2560 -0.0112 0.2447 869.1367 0.109758 -415.919599 -415.912904 -415.911960 -415.950743 25.036 -1401.850713 -1410.091789 -1417.796345 -1307.135760 7720 gdb_7721 N=C1NC(=O)OCO1 3.97849 2.016090 1.380410 3.1276 53.33 -0.2721 -0.0049 0.2672 811.5194 0.086401 -451.855858 -451.849586 -451.848642 -451.886598 23.030 -1225.519429 -1232.248208 -1238.766772 -1143.665900 7721 gdb_7722 N=C1NCCC(=O)N1 3.50257 1.947140 1.293080 2.1111 64.77 -0.2353 -0.0049 0.2304 895.4193 0.122405 -396.042688 -396.035789 -396.034845 -396.073902 26.285 -1466.819230 -1475.820847 -1484.118398 -1365.410638 7722 gdb_7723 C1CC(=O)CC(=O)C1 3.12159 1.897820 1.303930 3.6605 65.74 -0.2464 -0.0357 0.2106 920.0704 0.131052 -383.798038 -383.790840 -383.789896 -383.829851 26.987 -1622.778435 -1632.482234 -1641.372781 -1515.728537 7723 gdb_7724 C1CC(=O)NC(=O)C1 3.30536 1.935850 1.271960 3.1050 62.72 -0.2599 -0.0250 0.2349 906.9158 0.121259 -399.891613 -399.884771 -399.883827 -399.922941 25.704 -1532.893418 -1541.931430 -1550.228982 -1431.916552 7724 gdb_7725 C1CNC(=O)CC1=O 3.33714 1.873570 1.282920 4.3803 61.95 -0.2455 -0.0263 0.2193 906.1231 0.119924 -399.864611 -399.857397 -399.856452 -399.896697 26.647 -1515.949420 -1524.753999 -1533.050923 -1415.448206 7725 gdb_7726 C1CNC(=O)NC1=O 3.50669 1.956790 1.297400 3.8198 59.20 -0.2602 -0.0115 0.2487 875.8482 0.110387 -415.951959 -415.945209 -415.944265 -415.983106 25.189 -1422.156905 -1430.363467 -1438.068023 -1327.443834 7726 gdb_7727 C1COC(=O)CC1=O 3.42535 1.901690 1.320320 3.7241 58.05 -0.2621 -0.0377 0.2243 875.7293 0.107367 -419.737189 -419.730302 -419.729357 -419.768808 25.329 -1448.261907 -1456.383128 -1464.087056 -1354.205210 7727 gdb_7728 C1COC(=O)NC1=O 3.62999 1.969880 1.324290 3.0627 55.59 -0.2757 -0.0245 0.2512 849.9871 0.097672 -435.823855 -435.817333 -435.816389 -435.854875 23.948 -1354.041430 -1361.502512 -1368.614072 -1265.986230 7728 gdb_7729 C1C(=O)CNCC1=O 3.13721 1.930900 1.305350 3.0254 61.24 -0.2302 -0.0404 0.1898 899.1002 0.119058 -399.831201 -399.823942 -399.822998 -399.863452 26.848 -1494.984344 -1503.760685 -1512.058237 -1394.586669 7729 gdb_7730 C1C(=O)NC(=O)CN1 3.41992 1.973800 1.295340 3.3135 59.51 -0.2495 -0.0271 0.2224 877.0700 0.109737 -415.924117 -415.917389 -415.916445 -415.955291 25.077 -1404.685799 -1412.906167 -1420.610723 -1309.989671 7730 gdb_7731 C1C(=O)NC(=O)CO1 3.46307 1.995090 1.308440 1.7614 55.90 -0.2692 -0.0359 0.2333 856.2898 0.096947 -435.800529 -435.793889 -435.792945 -435.831692 24.287 -1339.404155 -1346.791191 -1353.902751 -1251.438689 7731 gdb_7732 CC1=CC(=O)CCC1 3.24665 1.762470 1.195330 4.0592 76.57 -0.2305 -0.0411 0.1894 1014.6150 0.154718 -347.858383 -347.850723 -347.849779 -347.890267 29.096 -1796.978698 -1808.170321 -1818.246861 -1676.858415 7732 gdb_7733 CC1=CC(=O)CCN1 3.46016 1.780820 1.221840 5.4693 74.04 -0.2126 -0.0229 0.1897 979.3372 0.143662 -363.912539 -363.904907 -363.903963 -363.944357 28.790 -1682.357904 -1692.677917 -1702.161461 -1568.573580 7733 gdb_7734 CC1=CC(=O)CNC1 3.32624 1.787170 1.213210 3.7333 72.74 -0.2129 -0.0459 0.1669 985.6881 0.143429 -363.892765 -363.885151 -363.884207 -363.924678 28.529 -1669.949541 -1680.280849 -1689.764393 -1556.224830 7734 gdb_7735 CC1=CC(=O)COC1 3.40953 1.812260 1.227950 3.8738 69.67 -0.2316 -0.0512 0.1804 962.4027 0.130447 -383.769710 -383.762211 -383.761267 -383.801536 27.662 -1605.002360 -1614.517279 -1623.407826 -1497.960619 7735 gdb_7736 CC1=CC(=O)NCC1 3.43918 1.778040 1.215310 4.4520 72.51 -0.2350 -0.0255 0.2094 984.6315 0.144043 -363.922407 -363.914882 -363.913938 -363.954067 28.438 -1688.550163 -1698.937319 -1708.420863 -1574.666692 7736 gdb_7737 CC1=CC(=O)OCC1 3.55393 1.789610 1.238290 5.3213 68.76 -0.2579 -0.0395 0.2184 958.3815 0.131312 -383.796884 -383.789545 -383.788600 -383.828479 27.306 -1622.054289 -1631.669610 -1640.559530 -1514.867594 7737 gdb_7738 NC1=CC(=N)OCC1 3.63687 1.813000 1.250190 5.0522 72.88 -0.2059 -0.0036 0.2023 940.4540 0.133040 -379.951338 -379.944122 -379.943178 -379.982558 28.034 -1558.100454 -1567.792331 -1576.682878 -1450.318254 7738 gdb_7739 C1CC(=CC(=O)C1)N 3.31381 1.795990 1.211400 5.6393 74.62 -0.2140 -0.0171 0.1969 975.5651 0.144288 -363.916693 -363.909271 -363.908327 -363.948151 28.921 -1684.964576 -1695.416366 -1704.899910 -1570.954349 7739 gdb_7740 C1C(=CC(=O)CN1)N 3.42187 1.830570 1.231550 5.7020 71.25 -0.2129 -0.0193 0.1936 945.8534 0.132836 -379.949345 -379.942044 -379.941099 -379.980678 28.229 -1556.849829 -1566.488367 -1575.378287 -1449.138537 7740 gdb_7741 C1C(=CC(=O)CO1)N 3.47907 1.849970 1.245910 5.5395 67.64 -0.2185 -0.0265 0.1920 923.2813 0.120032 -399.827422 -399.820190 -399.819246 -399.858753 27.487 -1492.612988 -1501.406271 -1509.703823 -1391.638004 7741 gdb_7742 C1CNC(=O)C=C1N 3.53116 1.808040 1.233470 5.5506 70.19 -0.2142 -0.0043 0.2099 944.9022 0.133532 -379.977989 -379.970717 -379.969772 -380.009213 28.246 -1574.824197 -1584.480933 -1593.370853 -1467.044506 7742 gdb_7743 C1COC(=O)C=C1N 3.64608 1.821370 1.256230 6.8232 66.52 -0.2250 -0.0155 0.2095 919.0063 0.120748 -399.853997 -399.846868 -399.845923 -399.885189 27.222 -1509.289039 -1518.146956 -1526.443880 -1408.226832 7743 gdb_7744 CC1=CCCC(=O)C1 3.28193 1.741160 1.214410 2.8165 74.48 -0.2338 -0.0101 0.2236 1009.3502 0.154107 -347.850844 -347.843041 -347.842096 -347.883068 29.385 -1792.247908 -1803.349797 -1813.425709 -1672.340978 7744 gdb_7745 CC1=CCCC(=O)N1 3.26070 1.875230 1.240230 3.2598 71.90 -0.2126 0.0019 0.2146 971.5780 0.143622 -363.927209 -363.919621 -363.918677 -363.958966 28.778 -1691.563461 -1701.911085 -1711.394628 -1577.740859 7745 gdb_7746 CC1=CCNC(=O)C1 3.44607 1.751780 1.186650 3.6804 71.56 -0.2373 0.0186 0.2559 998.1823 0.143459 -363.920051 -363.912283 -363.911339 -363.952478 28.675 -1687.071752 -1697.306423 -1706.789967 -1573.669580 7746 gdb_7747 CC1=CCNC(=O)N1 3.41796 1.905850 1.246680 3.4189 68.00 -0.2074 0.0189 0.2262 946.9006 0.132394 -379.986673 -379.978914 -379.977969 -380.019012 28.474 -1580.273485 -1589.624624 -1598.514544 -1473.193467 7747 gdb_7748 CC1=CCOC(=N)C1 3.43661 1.800460 1.243330 3.2399 72.31 -0.2467 0.0104 0.2571 976.3835 0.142806 -363.888444 -363.880684 -363.879739 -363.921010 28.557 -1667.238075 -1677.477767 -1686.960683 -1553.923127 7748 gdb_7749 CC1=CCOC(=O)C1 3.55707 1.755320 1.201240 4.3995 67.77 -0.2547 0.0095 0.2642 975.9976 0.130413 -383.790903 -383.783157 -383.782213 -383.824219 27.708 -1618.301158 -1627.661082 -1636.551630 -1512.194406 7749 gdb_7750 CC1=CCOC(=O)N1 3.54239 1.920320 1.283320 4.6679 64.24 -0.2241 0.0042 0.2283 916.0417 0.119912 -399.858699 -399.851333 -399.850389 -399.890443 27.051 -1512.239587 -1520.948784 -1529.246336 -1411.523765 7750 gdb_7751 CC1=NCCC(=O)O1 3.42373 1.977760 1.317120 2.0808 63.22 -0.2702 -0.0205 0.2497 903.8771 0.119217 -399.860619 -399.853339 -399.852395 -399.892283 26.633 -1513.444404 -1522.207567 -1530.505119 -1412.678381 7751 gdb_7752 C1CN=C(NC1=O)N 3.51137 1.926590 1.293260 2.5412 64.11 -0.2364 -0.0028 0.2336 899.7165 0.121847 -396.044224 -396.037188 -396.036244 -396.075380 26.991 -1467.783084 -1476.698732 -1484.996283 -1366.338097 7752 gdb_7753 CC1CC(=O)CC=C1 3.33063 1.754610 1.233900 2.7490 73.81 -0.2362 -0.0112 0.2250 995.1120 0.154256 -347.845634 -347.837952 -347.837008 -347.877747 29.196 -1788.978586 -1800.156404 -1810.232943 -1669.002003 7753 gdb_7754 CC1CC(=O)NC=C1 3.60964 1.747790 1.226100 3.0307 71.19 -0.2170 -0.0037 0.2133 973.6400 0.143805 -363.920518 -363.913058 -363.912114 -363.952167 28.565 -1687.364798 -1697.792743 -1707.276286 -1573.474425 7754 gdb_7755 CC1CC(=O)OC=N1 3.86770 1.795030 1.283500 2.2978 62.47 -0.2785 -0.0282 0.2503 914.3423 0.119509 -399.852229 -399.845134 -399.844190 -399.883694 26.302 -1508.179603 -1517.058856 -1525.356407 -1407.288706 7755 gdb_7756 CC1NC(=O)CC=C1 3.26967 1.883290 1.284950 3.7181 71.16 -0.2381 0.0118 0.2499 952.6464 0.143693 -363.916679 -363.909115 -363.908171 -363.948916 28.455 -1684.955791 -1695.318475 -1704.802018 -1571.434393 7756 gdb_7757 CC1NC(=O)NC=C1 3.42716 1.933640 1.356050 3.2921 67.47 -0.2115 0.0134 0.2249 905.1202 0.132604 -379.982595 -379.975029 -379.974084 -380.014951 28.284 -1577.714503 -1587.186752 -1596.076672 -1470.645153 7757 gdb_7758 CC1OC(=N)CC=C1 3.29943 1.938290 1.309330 3.1137 72.21 -0.2519 0.0110 0.2629 943.5944 0.142771 -363.886708 -363.878997 -363.878053 -363.919824 28.452 -1666.148719 -1676.419159 -1685.902702 -1553.178901 7758 gdb_7759 CC1OC(=O)CC=C1 3.23850 1.980070 1.332040 4.2083 67.19 -0.2599 0.0035 0.2634 917.6335 0.130601 -383.789235 -383.781686 -383.780742 -383.822283 27.532 -1617.254473 -1626.738016 -1635.628564 -1510.979549 7759 gdb_7760 CC1OC(=O)NC=C1 3.35169 2.077630 1.470150 4.3560 63.39 -0.2264 0.0007 0.2271 851.4225 0.120025 -399.855819 -399.848596 -399.847652 -399.887555 26.923 -1510.432361 -1519.231292 -1527.528843 -1409.711519 7760 gdb_7761 OC1CC(=O)CC=C1 3.39072 1.777210 1.245510 3.1048 66.48 -0.2434 -0.0167 0.2267 943.6763 0.130551 -383.767858 -383.760353 -383.759409 -383.799874 28.100 -1603.840213 -1613.351367 -1622.241914 -1496.917699 7761 gdb_7762 OC1CC(=O)NC=C1 3.68729 1.750410 1.231380 3.2663 63.94 -0.2254 -0.0154 0.2099 925.3507 0.120291 -399.843469 -399.836284 -399.835339 -399.874936 27.338 -1502.682625 -1511.505401 -1519.802325 -1401.792983 7762 gdb_7763 CC1CC(=O)C=CN1 3.16069 1.963320 1.469640 5.2750 71.87 -0.2133 -0.0248 0.1884 889.8062 0.144012 -363.906211 -363.898821 -363.897876 -363.937638 28.522 -1678.387027 -1688.858897 -1698.341813 -1564.357347 7763 gdb_7764 CC1CC=CC(=O)C1 3.36561 1.742460 1.202120 3.6742 74.76 -0.2349 -0.0463 0.1885 1004.1947 0.154782 -347.852155 -347.844614 -347.843670 -347.883840 28.962 -1793.070572 -1804.336869 -1814.413408 -1672.825415 7764 gdb_7765 CC1CC=CC(=O)N1 3.38178 1.860500 1.246720 4.2634 71.19 -0.2383 -0.0306 0.2077 961.9350 0.144043 -363.918636 -363.911257 -363.910313 -363.950101 28.314 -1686.183826 -1696.662599 -1706.146143 -1572.177991 7765 gdb_7766 CC1CC=CC(=O)O1 3.37114 1.952160 1.288260 4.8208 67.44 -0.2609 -0.0442 0.2167 927.7412 0.131224 -383.794596 -383.787364 -383.786420 -383.826022 27.271 -1620.618549 -1630.301012 -1639.191560 -1513.325805 7766 gdb_7767 CN1CC=CC(=O)C1 3.51469 1.830080 1.251630 3.7300 72.25 -0.2212 -0.0497 0.1716 958.0816 0.142859 -363.880907 -363.873488 -363.872544 -363.912479 27.981 -1662.508539 -1672.962212 -1682.445755 -1548.569848 7767 gdb_7768 OC1CC=CC(=O)C1 3.42844 1.769880 1.215210 4.2743 67.75 -0.2411 -0.0512 0.1899 950.7387 0.131201 -383.775816 -383.768523 -383.767579 -383.807308 27.788 -1608.833930 -1618.478115 -1627.368663 -1501.582601 7768 gdb_7769 CC1CC(C)N=CO1 3.64928 1.666290 1.223320 2.2128 72.81 -0.2443 0.0274 0.2717 1024.0022 0.166367 -365.092907 -365.084946 -365.084002 -365.124992 30.218 -1795.197827 -1807.088496 -1817.758031 -1668.210086 7769 gdb_7770 CC1CC(O)CC=C1 3.25261 1.642990 1.169670 1.2592 76.72 -0.2404 0.0252 0.2656 1059.8362 0.178008 -349.026042 -349.017930 -349.016986 -349.058115 31.605 -1901.843610 -1914.528704 -1925.791236 -1768.470964 7770 gdb_7771 CC1CC=CC(C)C1 3.19890 1.617640 1.155740 0.2287 83.97 -0.2349 0.0303 0.2652 1115.5621 0.201500 -313.101561 -313.093200 -313.092256 -313.133821 32.799 -2085.565695 -2099.872272 -2112.320796 -1939.195455 7771 gdb_7772 CC1CC=CC(C)O1 3.15422 1.823600 1.250990 0.9667 77.38 -0.2412 0.0239 0.2651 1027.8721 0.177153 -349.025453 -349.017297 -349.016353 -349.057580 31.467 -1901.474007 -1914.131491 -1925.394022 -1768.135247 7772 gdb_7773 CC1CC=CC(O)C1 3.26123 1.625090 1.162390 1.7302 76.39 -0.2417 0.0165 0.2582 1064.4867 0.178135 -349.025980 -349.017908 -349.016964 -349.057997 31.543 -1901.804704 -1914.514899 -1925.777430 -1768.396918 7773 gdb_7774 OC1CC=CC(O)C1 3.31598 1.650050 1.176330 2.3893 69.23 -0.2477 0.0115 0.2591 1009.2757 0.154644 -384.949873 -384.942061 -384.941117 -384.981687 30.333 -1717.713644 -1728.809258 -1738.885797 -1597.293412 7774 gdb_7775 CC1=CCCC(O)C1 3.14822 1.651510 1.141210 1.3773 77.42 -0.2303 0.0316 0.2619 1077.0706 0.177866 -349.031259 -349.023038 -349.022094 -349.063427 31.781 -1905.117324 -1917.734020 -1928.996551 -1771.804292 7775 gdb_7776 CC1CC(C)=CCO1 3.36944 1.661730 1.171990 1.2436 77.97 -0.2324 0.0297 0.2620 1071.4471 0.177027 -349.026684 -349.018391 -349.017447 -349.058979 31.588 -1902.246470 -1914.817986 -1926.080517 -1769.013132 7776 gdb_7777 CC1CCC=C(C)C1 3.07001 1.639040 1.131700 0.1754 84.68 -0.2251 0.0365 0.2616 1130.8333 0.201302 -313.106659 -313.098169 -313.097225 -313.139066 33.003 -2088.764735 -2102.990364 -2115.438888 -1942.486740 7777 gdb_7778 CC1CCN=C(C)O1 3.14310 1.874940 1.244310 1.9314 73.38 -0.2375 0.0347 0.2722 1012.4120 0.165971 -365.099992 -365.091818 -365.090874 -365.132357 30.585 -1799.643729 -1811.400737 -1822.070273 -1672.831690 7778 gdb_7779 CC1CC(=N)OCO1 3.68625 1.753520 1.255080 2.2109 66.16 -0.2622 0.0163 0.2785 960.6181 0.143364 -401.019411 -401.011933 -401.010989 -401.051212 28.057 -1612.745193 -1623.161215 -1632.644759 -1498.694177 7779 gdb_7780 CC1CC(=O)CCO1 3.35207 1.742920 1.239700 1.8873 68.66 -0.2405 -0.0158 0.2248 986.5797 0.154207 -384.975330 -384.967633 -384.966689 -385.007329 29.139 -1733.688140 -1744.855918 -1754.932457 -1613.383997 7780 gdb_7781 CC1CC(=O)OCO1 3.69695 1.748310 1.246770 3.7739 61.14 -0.2662 0.0064 0.2727 946.3652 0.130974 -420.920282 -420.912865 -420.911921 -420.952207 27.259 -1562.811792 -1572.377539 -1581.268087 -1455.576151 7781 gdb_7782 CC1CCCC(=N)O1 3.05210 1.895080 1.248550 3.2561 73.40 -0.2524 0.0250 0.2774 999.1601 0.167021 -365.097141 -365.089340 -365.088396 -365.129259 29.812 -1797.854701 -1809.845770 -1820.515306 -1670.887667 7782 gdb_7783 CC1CCCC(=O)C1 3.07678 1.708700 1.194220 3.0055 75.11 -0.2329 -0.0086 0.2243 1046.8082 0.178241 -349.054934 -349.046980 -349.046036 -349.087123 30.640 -1919.973600 -1932.757840 -1944.020372 -1786.673745 7783 gdb_7784 CC1CCCC(=O)N1 3.06175 1.814410 1.215760 3.9383 72.40 -0.2337 0.0336 0.2673 1014.2542 0.167699 -365.124863 -365.117052 -365.116108 -365.157009 29.904 -1815.250505 -1827.235299 -1837.904835 -1688.301042 7784 gdb_7785 CC1CCCC(=O)O1 3.04979 1.897450 1.245170 4.4328 68.44 -0.2553 0.0158 0.2711 983.7517 0.154701 -384.998445 -384.990725 -384.989781 -385.030669 28.989 -1748.193011 -1759.346356 -1769.422895 -1628.030057 7785 gdb_7786 CC1CCNC(=O)C1 3.26272 1.704540 1.180360 3.8779 72.02 -0.2338 0.0349 0.2687 1030.8494 0.167772 -365.122622 -365.114775 -365.113831 -365.154758 29.881 -1813.844257 -1825.806461 -1836.475997 -1686.888519 7786 gdb_7787 CC1CCNC(=O)N1 3.25452 1.831220 1.233080 4.2369 68.87 -0.2344 0.0597 0.2941 984.0066 0.156577 -381.184301 -381.176480 -381.175536 -381.216444 29.573 -1703.944214 -1715.033553 -1725.110092 -1583.370242 7787 gdb_7788 CC1CCNC(=O)O1 3.22904 1.924570 1.270380 5.1723 65.21 -0.2489 0.0582 0.3071 951.0784 0.143936 -401.060381 -401.052734 -401.051790 -401.092533 28.342 -1638.454237 -1648.764210 -1658.247753 -1524.623477 7788 gdb_7789 CC1CCOC(=N)C1 3.36329 1.713250 1.205240 3.2208 73.25 -0.2536 0.0247 0.2783 1021.4106 0.167201 -365.093081 -365.085306 -365.084362 -365.125107 29.698 -1795.307014 -1807.314399 -1817.983934 -1668.282250 7789 gdb_7790 CC1CCOC(=N)O1 3.33255 1.919670 1.282010 4.7766 66.86 -0.2415 0.0473 0.2888 948.7163 0.143081 -401.022798 -401.015173 -401.014228 -401.055115 28.223 -1614.870566 -1625.194344 -1634.677260 -1501.143345 7790 gdb_7791 CC1CCOC(=O)C1 3.37406 1.705750 1.195410 4.5319 68.12 -0.2567 0.0152 0.2719 1007.9655 0.154818 -384.994326 -384.986599 -384.985655 -385.026499 28.913 -1745.608301 -1756.757254 -1766.833793 -1625.413345 7791 gdb_7792 CC1CCOC(=O)N1 3.31393 1.858510 1.270820 5.3620 65.24 -0.2496 0.0546 0.3042 953.1751 0.144065 -401.058379 -401.050820 -401.049876 -401.090447 28.235 -1637.197964 -1647.563158 -1657.046701 -1523.314493 7792 gdb_7793 CC1CCOC(=O)O1 3.32199 1.932890 1.293280 5.7842 61.73 -0.2765 0.0429 0.3194 927.0245 0.131133 -420.931599 -420.924163 -420.923219 -420.963760 27.122 -1569.913311 -1579.467136 -1588.357683 -1462.825763 7793 gdb_7794 CC1CNCC(=N)O1 3.12418 1.917140 1.264680 3.0737 69.89 -0.2285 0.0215 0.2500 971.6664 0.155798 -381.132321 -381.124607 -381.123663 -381.164413 29.182 -1671.326296 -1682.482778 -1692.559318 -1550.720321 7794 gdb_7795 CC1CNCC(=O)C1 3.17107 1.723280 1.209260 2.5796 71.73 -0.2119 -0.0138 0.1981 1018.8969 0.167020 -365.089690 -365.081807 -365.080863 -365.121865 30.052 -1793.179131 -1805.118745 -1815.788280 -1666.247866 7795 gdb_7796 CC1CNCC(=O)N1 3.12342 1.844390 1.237160 3.8604 68.69 -0.2150 0.0316 0.2466 983.9070 0.156443 -381.160362 -381.152630 -381.151686 -381.192434 29.346 -1688.922276 -1700.067463 -1710.144003 -1568.303751 7796 gdb_7797 CC1CNCC(=O)O1 3.10834 1.928690 1.266820 3.9519 64.75 -0.2273 0.0134 0.2407 953.9498 0.143464 -401.033716 -401.026082 -401.025138 -401.065850 28.392 -1621.721709 -1632.039840 -1641.523383 -1507.879654 7797 gdb_7798 CC1COCC(=N)O1 3.20037 1.942110 1.279400 3.0878 66.50 -0.2540 0.0189 0.2730 948.5650 0.142963 -401.010441 -401.002852 -401.001908 -401.042451 28.311 -1607.116437 -1617.462806 -1626.946349 -1493.196571 7798 gdb_7799 CC1COCC(=O)C1 3.25768 1.735630 1.208350 2.9288 68.16 -0.2320 -0.0202 0.2117 1001.5945 0.154035 -384.967192 -384.959403 -384.958458 -384.999341 29.233 -1728.581472 -1739.691519 -1749.767431 -1608.371455 7799 gdb_7800 CC1COCC(=O)N1 3.20592 1.869420 1.255550 3.7843 65.41 -0.2361 0.0278 0.2639 958.7999 0.143600 -401.038644 -401.031047 -401.030103 -401.070582 28.464 -1624.814074 -1635.155422 -1644.638966 -1510.849027 7800 gdb_7801 CC1COCC(=O)O1 3.18680 1.955700 1.285870 3.7071 61.52 -0.2533 0.0085 0.2618 929.0810 0.130666 -420.912052 -420.904566 -420.903622 -420.944036 27.464 -1557.647393 -1567.169842 -1576.060390 -1450.448775 7801 gdb_7802 CC1OCCC(=N)O1 3.33248 1.931290 1.298710 2.1796 66.37 -0.2612 0.0167 0.2779 939.6299 0.143155 -401.022865 -401.015376 -401.014432 -401.054699 28.167 -1614.912609 -1625.321729 -1634.805272 -1500.882301 7802 gdb_7803 CC1OCCC(=O)O1 3.33273 1.933090 1.296800 3.5159 61.52 -0.2650 0.0070 0.2719 923.8190 0.130817 -420.923833 -420.916419 -420.915475 -420.955773 27.339 -1565.040076 -1574.607706 -1583.498254 -1457.813849 7803 gdb_7804 CN1CCCC(=O)C1 3.19936 1.789880 1.230110 3.1011 72.51 -0.2181 -0.0130 0.2052 1004.7936 0.166517 -365.084376 -365.076593 -365.075648 -365.116410 29.586 -1789.844548 -1801.846913 -1812.515821 -1662.824804 7804 gdb_7805 CN1CCNC(=O)C1 3.40882 1.790890 1.232470 3.8578 69.46 -0.2226 0.0337 0.2563 981.7452 0.156088 -381.153136 -381.145480 -381.144536 -381.185026 28.838 -1684.387896 -1695.580774 -1705.657313 -1563.655164 7805 gdb_7806 CN1CCOC(=N)C1 3.50564 1.801000 1.253490 3.2186 70.61 -0.2267 0.0237 0.2504 974.6441 0.155649 -381.123287 -381.115725 -381.114781 -381.155072 28.575 -1665.657380 -1676.909243 -1686.985783 -1544.858760 7806 gdb_7807 CN1CCOC(=O)C1 3.52370 1.794140 1.248380 4.5042 65.54 -0.2333 0.0134 0.2467 959.0679 0.143254 -401.024843 -401.017342 -401.016398 -401.056702 27.784 -1616.153822 -1626.555411 -1636.038955 -1502.139202 7807 gdb_7808 OC1CCCC(=O)C1 3.15550 1.722200 1.204980 1.6442 67.97 -0.2383 -0.0150 0.2233 993.3901 0.154805 -384.979251 -384.971579 -384.970635 -385.011202 29.402 -1736.148603 -1747.332068 -1757.408608 -1615.814340 7808 gdb_7809 OC1CCNC(=O)C1 3.34632 1.719340 1.190730 2.7646 64.85 -0.2384 0.0294 0.2677 977.3098 0.144301 -401.046590 -401.039020 -401.038076 -401.078472 28.652 -1629.800260 -1640.158551 -1649.642095 -1515.800073 7809 gdb_7810 OC1CCOC(=N)C1 3.44971 1.729880 1.217040 2.0608 66.03 -0.2585 0.0189 0.2774 967.4053 0.143760 -401.017076 -401.009588 -401.008644 -401.048849 28.443 -1611.279960 -1621.689706 -1631.173250 -1497.211374 7810 gdb_7811 OC1CCOC(=O)C1 3.46296 1.720200 1.206120 3.4681 61.03 -0.2603 0.0092 0.2695 954.5165 0.131346 -420.917961 -420.910518 -420.909574 -420.949865 27.679 -1561.355344 -1570.904776 -1579.795323 -1454.106525 7811 gdb_7812 OC1CNCC(=O)C1 3.22414 1.749060 1.220080 2.9537 64.67 -0.2184 -0.0181 0.2004 966.0194 0.143446 -401.013582 -401.005960 -401.005016 -401.045533 28.867 -1609.087443 -1619.413104 -1628.896647 -1495.130554 7812 gdb_7813 OC1COCC(=O)C1 3.30929 1.762950 1.220010 2.8627 61.09 -0.2387 -0.0242 0.2144 948.6838 0.130537 -420.890216 -420.882716 -420.881772 -420.922094 28.007 -1543.945106 -1553.458770 -1562.349318 -1436.679973 7813 gdb_7814 CC1=CC(O)CCC1 3.00196 1.698220 1.163460 1.9675 77.63 -0.2333 0.0195 0.2528 1069.7648 0.178018 -349.030781 -349.022585 -349.021641 -349.062986 31.726 -1904.817375 -1917.449758 -1928.712290 -1771.527560 7814 gdb_7815 CC1=CC(O)COC1 3.15675 1.743960 1.200850 2.2853 70.64 -0.2386 0.0107 0.2494 1013.0915 0.153929 -384.945175 -384.937168 -384.936224 -384.977285 30.225 -1714.765606 -1725.738856 -1735.815396 -1594.531117 7815 gdb_7816 CC1CCCC(C)=C1 2.95079 1.688110 1.156280 0.2749 85.24 -0.2256 0.0330 0.2586 1120.5178 0.201406 -313.106019 -313.097542 -313.096597 -313.138461 32.956 -2088.363130 -2102.596916 -2115.044812 -1942.107097 7816 gdb_7817 CC1CCOC(C)=N1 3.22422 1.816430 1.242470 1.6793 73.63 -0.2380 0.0318 0.2698 1017.0915 0.166089 -365.097415 -365.089258 -365.088313 -365.129782 30.532 -1798.026638 -1809.794314 -1820.463222 -1671.215854 7817 gdb_7818 CC1COCC(C)=C1 3.10739 1.730250 1.191200 1.2327 78.17 -0.2345 0.0253 0.2598 1064.1460 0.177330 -349.021838 -349.013537 -349.012593 -349.054198 31.474 -1899.205562 -1911.772057 -1923.034588 -1766.013011 7818 gdb_7819 CC1OCCC(C)=C1 3.19758 1.720490 1.209570 1.2551 78.50 -0.2334 0.0266 0.2600 1056.4333 0.177232 -349.026068 -349.017814 -349.016870 -349.058388 31.488 -1901.859925 -1914.455913 -1925.718444 -1768.642274 7819 gdb_7820 CC1CC(C)OCO1 3.47851 1.641850 1.200980 1.7742 71.63 -0.2567 0.0924 0.3492 1050.4990 0.177643 -386.159636 -386.151556 -386.150612 -386.191656 31.051 -1848.999194 -1861.703741 -1872.966273 -1715.337267 7820 gdb_7821 CC1CC(O)CCO1 3.23214 1.635360 1.166060 1.6539 71.56 -0.2477 0.0792 0.3269 1056.6250 0.177837 -386.156503 -386.148374 -386.147429 -386.188528 31.566 -1847.033208 -1859.707008 -1870.968912 -1713.374419 7821 gdb_7822 CC1CCCC(C)C1 2.91816 1.587520 1.112450 0.1281 85.30 -0.2864 0.0851 0.3715 1173.3268 0.225305 -314.310943 -314.302314 -314.301370 -314.343317 34.296 -2216.612164 -2232.527675 -2246.162190 -2056.942499 7822 gdb_7823 CC1CCCC(C)O1 2.87314 1.789710 1.192340 1.0967 78.85 -0.2404 0.0888 0.3293 1088.2591 0.201087 -350.236262 -350.227824 -350.226879 -350.268541 32.942 -2033.415932 -2047.673564 -2060.121460 -1886.801591 7823 gdb_7824 CC1CCCC(O)C1 2.96418 1.611310 1.124050 1.4645 78.04 -0.2575 0.0796 0.3372 1117.6243 0.201881 -350.235726 -350.227360 -350.226416 -350.267895 33.066 -2033.079587 -2047.382399 -2059.830923 -1886.396220 7824 gdb_7825 CC1CCOC(C)C1 3.18267 1.610440 1.153900 1.1982 78.74 -0.2424 0.0885 0.3310 1112.1257 0.201270 -350.232307 -350.223909 -350.222964 -350.264552 32.798 -2030.934134 -2045.216866 -2057.664762 -1884.298458 7825 gdb_7826 CC1CCOC(C)O1 3.13314 1.815840 1.238980 1.5649 71.80 -0.2549 0.0935 0.3484 1027.9444 0.177349 -386.162887 -386.154775 -386.153831 -386.194907 31.229 -1851.039226 -1863.723693 -1874.986224 -1717.377299 7826 gdb_7827 CC1COCC(C)C1 3.07603 1.626850 1.148580 1.2979 78.25 -0.2408 0.0847 0.3255 1114.4025 0.201475 -350.228072 -350.219648 -350.218704 -350.260359 32.723 -2028.276633 -2042.543050 -2054.991574 -1881.667313 7827 gdb_7828 CC1COCC(C)O1 3.01672 1.829460 1.227910 0.3200 71.88 -0.2310 0.0932 0.3242 1032.9658 0.177240 -386.151577 -386.143361 -386.142417 -386.183738 31.370 -1843.942099 -1856.561305 -1867.823837 -1710.368651 7828 gdb_7829 CC1COCC(O)C1 3.11981 1.652200 1.160780 0.3846 71.02 -0.2414 0.0716 0.3129 1059.5996 0.177994 -386.151422 -386.143260 -386.142316 -386.183493 31.528 -1843.844835 -1856.497927 -1867.760458 -1710.214911 7829 gdb_7830 OC1CCCC(O)C1 3.01202 1.634790 1.135550 2.8397 70.82 -0.2604 0.0732 0.3336 1062.6446 0.178360 -386.159742 -386.151625 -386.150681 -386.191715 31.886 -1849.065710 -1861.747039 -1873.009571 -1715.374290 7830 gdb_7831 OC1COCC(O)C1 3.16593 1.677020 1.172740 1.4901 63.86 -0.2435 0.0630 0.3065 1005.6582 0.154618 -422.073967 -422.066100 -422.065156 -422.105782 30.264 -1658.907893 -1669.968366 -1680.044906 -1538.232264 7831 gdb_7832 CC(C)CC1CC1C 3.80277 1.013280 0.906480 0.0878 86.03 -0.2609 0.0843 0.3452 1420.3557 0.222121 -314.271800 -314.261774 -314.260830 -314.306835 37.216 -2192.049579 -2207.088460 -2220.722976 -2034.049716 7832 gdb_7833 CC(C)CC1CC1O 3.85916 1.048770 0.927990 1.3968 78.74 -0.2523 0.0791 0.3314 1342.4796 0.198719 -350.194597 -350.184958 -350.184014 -350.229110 35.843 -2007.270769 -2020.774763 -2033.223286 -1862.058284 7833 gdb_7834 CC(C)CC1CN1C 3.62649 1.174340 1.025120 1.1900 82.44 -0.2200 0.0831 0.3031 1269.1581 0.210525 -330.302750 -330.293065 -330.292121 -330.336936 36.117 -2062.866812 -2077.230493 -2090.272012 -1910.711567 7834 gdb_7835 CC(C)CC1OC1C 4.00249 1.057150 0.932560 1.6057 79.16 -0.2566 0.0834 0.3400 1351.1538 0.198082 -350.199869 -350.190059 -350.189115 -350.234985 35.589 -2010.578997 -2023.975686 -2036.424210 -1865.744899 7835 gdb_7836 CC(C)OC1CC1C 3.48470 1.289190 1.103250 1.0611 79.20 -0.2291 0.0843 0.3134 1198.2986 0.197819 -350.193827 -350.184145 -350.183201 -350.228243 35.802 -2006.787587 -2020.264598 -2032.713122 -1861.514234 7836 gdb_7837 CC(C)OC1CC1O 3.63815 1.331660 1.148370 2.1273 71.90 -0.2275 0.0734 0.3008 1125.9069 0.174484 -386.115721 -386.106480 -386.105535 -386.149796 34.285 -1821.442136 -1833.418146 -1844.680050 -1689.069740 7837 gdb_7838 CC(O)CC1CC1C 3.96534 1.060440 0.933790 1.3853 78.67 -0.2510 0.0724 0.3233 1338.3669 0.198400 -350.197427 -350.187570 -350.186625 -350.232519 36.111 -2009.046620 -2022.413816 -2034.861712 -1864.197462 7838 gdb_7839 CC(O)CC1CC1O 3.61670 1.133780 1.030000 1.8851 71.67 -0.2492 0.0749 0.3241 1228.8145 0.175181 -386.122218 -386.112840 -386.111896 -386.156541 34.668 -1825.519062 -1837.409103 -1848.671634 -1693.302289 7839 gdb_7840 CC(O)CC1CN1C 3.67940 1.117460 1.023080 2.5515 75.58 -0.2199 0.0682 0.2881 1255.9564 0.186878 -366.229466 -366.219959 -366.219015 -366.263823 34.967 -1880.547209 -1893.244854 -1905.100381 -1741.614206 7840 gdb_7841 CC(O)CC1OC1C 3.72517 1.071960 0.973130 1.7368 71.43 -0.2507 0.0652 0.3160 1282.8523 0.174413 -386.126042 -386.116477 -386.115533 -386.160958 34.474 -1827.918657 -1839.691353 -1850.953885 -1696.073996 7841 gdb_7842 CC(O)CN1CC1C 4.17965 1.127810 0.964840 2.1023 75.82 -0.2283 0.0872 0.3155 1274.3449 0.187143 -366.234660 -366.225190 -366.224246 -366.269267 34.733 -1883.806491 -1896.527353 -1908.382881 -1745.030365 7842 gdb_7843 CC(=N)OC1CC1O 3.88969 1.329130 1.259170 2.1541 65.73 -0.2464 0.0233 0.2696 1041.9939 0.140102 -400.980272 -400.971583 -400.970639 -401.013910 31.342 -1588.185118 -1597.841227 -1607.324770 -1475.286837 7843 gdb_7844 CC(=O)CC1CC1O 4.35648 1.111030 0.961220 2.2227 68.50 -0.2384 -0.0044 0.2340 1223.6191 0.150896 -384.942500 -384.933294 -384.932350 -384.977917 32.425 -1713.087020 -1723.307886 -1733.384426 -1594.927703 7844 gdb_7845 CC(=O)NC1CC1O 4.28485 1.190510 1.004020 3.9540 67.20 -0.2305 0.0387 0.2692 1167.5671 0.140561 -401.011924 -401.002945 -401.002001 -401.046777 31.660 -1608.047033 -1617.521164 -1627.004708 -1495.911175 7845 gdb_7846 CC(=O)OC1CC1O 4.27910 1.283440 1.067490 1.2826 62.02 -0.2519 0.0050 0.2569 1096.0266 0.127506 -420.887086 -420.878185 -420.877241 -420.922068 30.631 -1541.981003 -1550.615527 -1559.506075 -1436.663658 7846 gdb_7847 CC1CC1CC(C)=O 4.12616 1.063830 1.016880 2.7814 75.98 -0.2353 -0.0069 0.2284 1254.0621 0.174896 -349.017537 -349.008098 -349.007154 -349.052877 33.564 -1896.506646 -1908.359035 -1919.621567 -1765.184072 7847 gdb_7848 CC1CC1CC(N)=O 4.45495 1.106180 0.953480 3.8478 72.11 -0.2347 0.0390 0.2737 1235.8055 0.164661 -365.090530 -365.081271 -365.080327 -365.125233 33.267 -1793.706239 -1804.782400 -1815.451935 -1668.361316 7848 gdb_7849 CC1CC1NC(C)=O 3.76911 1.313940 1.179430 3.2889 72.52 -0.2378 0.0326 0.2704 1110.6048 0.164060 -365.089093 -365.079761 -365.078816 -365.123944 33.029 -1792.804508 -1803.834861 -1814.503769 -1667.552457 7849 gdb_7850 CC1CC1NC(N)=O 3.84442 1.336740 1.195330 3.3467 68.60 -0.2401 0.0551 0.2952 1070.0176 0.154078 -381.150973 -381.142214 -381.141270 -381.184553 32.271 -1683.030594 -1693.531329 -1703.607869 -1563.358352 7850 gdb_7851 CC1CC1OC(C)=N 3.69332 1.293930 1.246220 1.2511 73.12 -0.2467 0.0327 0.2794 1100.9721 0.163911 -365.062772 -365.053724 -365.052780 -365.097052 32.513 -1776.287844 -1787.496410 -1798.165945 -1650.677485 7851 gdb_7852 CC1CC1OC(C)=O 3.78252 1.268120 1.222670 1.7940 68.99 -0.2632 0.0162 0.2794 1098.4969 0.151465 -384.967743 -384.958678 -384.957734 -385.002724 31.674 -1728.927230 -1739.236575 -1749.313114 -1610.494318 7852 gdb_7853 CC1CC1OC(N)=O 3.84319 1.313740 1.258990 2.2648 64.93 -0.2592 0.0560 0.3151 1046.6674 0.141251 -401.031981 -401.023314 -401.022369 -401.066077 31.247 -1620.632981 -1630.302895 -1639.785811 -1508.022099 7853 gdb_7854 CC1CN1CC(C)=O 4.29509 1.125420 1.012010 2.8691 72.77 -0.2310 -0.0077 0.2233 1215.7447 0.162673 -365.051979 -365.042659 -365.041714 -365.087141 32.786 -1769.515139 -1780.553022 -1791.221930 -1644.458243 7854 gdb_7855 CC1CN1CC(N)=O 4.55101 1.139690 1.008380 3.7315 69.27 -0.2302 0.0417 0.2719 1183.6485 0.153142 -381.127730 -381.118877 -381.117933 -381.161754 32.003 -1668.445402 -1678.887152 -1688.963691 -1549.051775 7855 gdb_7856 CC1NC1CC(C)=O 4.50571 1.060840 0.940740 2.0881 72.55 -0.2375 -0.0082 0.2293 1283.3683 0.163210 -365.063729 -365.054344 -365.053399 -365.099058 32.884 -1776.888370 -1787.885465 -1798.554373 -1651.936268 7856 gdb_7857 CC1NC1CC(N)=O 4.58137 1.132580 1.053070 4.1365 69.03 -0.2326 0.0377 0.2703 1160.7571 0.154232 -381.137593 -381.128930 -381.127986 -381.171354 31.663 -1674.634523 -1685.195500 -1695.272039 -1555.075861 7857 gdb_7858 CC1[NH2+]C1CC([O-])=O 4.52007 1.185750 1.111330 5.9940 65.07 -0.2505 0.0257 0.2762 1102.9812 0.142535 -401.018478 -401.010426 -401.009482 -401.051542 29.375 -1612.159727 -1622.215559 -1631.699103 -1498.901255 7858 gdb_7859 CC1OC1CC(C)=O 4.60626 1.060170 0.950420 3.4362 69.01 -0.2480 -0.0138 0.2342 1262.3397 0.150419 -384.945985 -384.936734 -384.935790 -384.981156 32.136 -1715.273889 -1725.466517 -1735.543057 -1596.960204 7859 gdb_7860 CC1OC1CC(N)=O 4.73571 1.145370 1.060220 3.5275 65.33 -0.2402 0.0311 0.2714 1137.7390 0.141164 -401.020609 -401.011946 -401.011002 -401.054575 31.144 -1613.496949 -1623.169373 -1632.652916 -1500.804490 7860 gdb_7861 CN1CC1CC(C)=O 4.02540 1.247820 1.117150 3.5125 72.39 -0.2215 -0.0136 0.2079 1141.3430 0.162853 -365.049979 -365.040771 -365.039827 -365.084619 32.647 -1768.260121 -1779.368285 -1790.037821 -1642.875665 7861 gdb_7862 CN1CC1CC(N)=O 3.99023 1.282400 1.155770 2.7426 68.45 -0.2355 0.0328 0.2683 1078.1346 0.153248 -381.121480 -381.112645 -381.111701 -381.155340 32.051 -1664.523471 -1674.976516 -1685.053055 -1545.026932 7862 gdb_7863 NC(=O)CC1CC1O 4.46619 1.102310 0.985860 3.1336 64.85 -0.2407 0.0381 0.2788 1182.6180 0.140861 -401.013433 -401.004416 -401.003472 -401.048362 32.027 -1608.993944 -1618.444230 -1627.927773 -1496.905777 7863 gdb_7864 NC(=O)NC1CC1O 4.41301 1.191950 1.016470 3.9613 62.98 -0.2271 0.0616 0.2886 1132.3124 0.130401 -417.072993 -417.064532 -417.063588 -417.106567 31.075 -1497.764209 -1506.674209 -1515.564757 -1391.203141 7864 gdb_7865 NC(=O)OC1CC1O 4.17529 1.272240 1.175500 2.8575 58.37 -0.2462 0.0443 0.2905 1038.7633 0.117379 -436.951175 -436.942741 -436.941796 -436.985293 30.144 -1433.593256 -1441.631646 -1449.928570 -1334.111117 7865 gdb_7866 [NH3+]C1CC1CC([O-])=O 3.59540 1.533090 1.308590 6.5701 64.17 -0.2392 0.0354 0.2746 965.8274 0.143682 -401.019554 -401.011875 -401.010931 -401.051672 28.998 -1612.834927 -1623.124820 -1632.608363 -1498.982832 7866 gdb_7867 CC1=C(CC(=O)C1)C 3.32317 1.664600 1.140110 3.0246 75.46 -0.2341 -0.0120 0.2221 1049.9491 0.152144 -347.855425 -347.846988 -347.846044 -347.888374 30.978 -1795.122526 -1805.826575 -1815.903114 -1675.670541 7867 gdb_7868 CC1=C(NC(=O)C1)C 3.40775 1.721150 1.168330 3.7689 72.44 -0.2024 0.0074 0.2098 1015.9488 0.141516 -363.928472 -363.920140 -363.919196 -363.960978 30.565 -1692.356005 -1702.236762 -1711.720305 -1579.003407 7868 gdb_7869 CC1=CC(=O)C(=N)N1 3.93492 1.803760 1.246390 5.0989 68.75 -0.2291 -0.0742 0.1549 922.0186 0.107672 -378.774219 -378.766723 -378.765778 -378.806104 27.182 -1447.299308 -1455.038376 -1462.742304 -1353.305362 7869 gdb_7870 CC1=CC(=O)C(=O)C1 3.74912 1.729760 1.201130 5.7453 67.19 -0.2295 -0.0872 0.1423 950.3410 0.106266 -382.591700 -382.584341 -382.583396 -382.623543 26.654 -1493.642102 -1501.467767 -1509.171695 -1399.981992 7870 gdb_7871 CC1=CC(=O)C(=O)N1 3.80441 1.825120 1.242930 6.5175 63.54 -0.2372 -0.0868 0.1503 908.8516 0.095146 -398.663468 -398.656148 -398.655204 -398.695124 26.432 -1390.072997 -1397.033954 -1404.145514 -1302.672916 7871 gdb_7872 C1C(=CC(=O)C1=O)N 3.79006 1.781540 1.221090 8.0803 66.07 -0.2161 -0.0622 0.1538 907.4447 0.095433 -398.654194 -398.646691 -398.645747 -398.686430 26.834 -1384.253479 -1391.099602 -1398.211161 -1297.217353 7872 gdb_7873 CC1=CC(=N)NC1=O 3.83321 1.835550 1.250710 0.4660 69.30 -0.2633 -0.0720 0.1913 916.5110 0.108181 -378.790076 -378.782735 -378.781790 -378.821799 26.778 -1457.249718 -1465.086050 -1472.789978 -1363.154116 7873 gdb_7874 CC1=CC(=N)OC1=O 3.89412 1.883940 1.279640 2.5759 65.24 -0.2838 -0.0855 0.1983 889.1959 0.095837 -398.668483 -398.661483 -398.660538 -398.699895 25.287 -1393.219955 -1400.381715 -1407.492647 -1305.666761 7874 gdb_7875 CC1=CC(=O)CC1=O 3.75844 1.757320 1.215310 2.2051 66.96 -0.2464 -0.0872 0.1591 933.1643 0.106252 -382.605379 -382.597908 -382.596964 -382.637616 26.680 -1502.225798 -1509.981182 -1517.685737 -1408.812926 7875 gdb_7876 CC1=CC(=O)NC1=N 3.86620 1.822400 1.248030 1.5759 68.51 -0.2616 -0.0727 0.1890 914.6132 0.108202 -378.790049 -378.782731 -378.781787 -378.821721 26.770 -1457.232775 -1465.083540 -1472.788096 -1363.105170 7876 gdb_7877 CC1=CC(=O)NC1=O 3.86696 1.834080 1.253580 1.9621 62.53 -0.2660 -0.0870 0.1790 896.2212 0.095907 -398.688281 -398.681108 -398.680164 -398.719898 25.832 -1405.643378 -1412.696579 -1419.808138 -1318.218824 7877 gdb_7878 CC1=CC(=O)OC1=N 3.88545 1.879220 1.276510 3.0177 64.48 -0.2832 -0.0860 0.1972 887.5829 0.095872 -398.668909 -398.661936 -398.660992 -398.700268 25.277 -1393.487273 -1400.665976 -1407.777536 -1305.900822 7878 gdb_7879 NC1=CC(=N)NC1=O 4.05420 1.858510 1.274950 1.5197 67.38 -0.2237 -0.0554 0.1683 876.6872 0.097530 -394.846577 -394.839518 -394.838574 -394.877590 26.793 -1344.100433 -1351.224542 -1358.336102 -1255.936673 7879 gdb_7880 NC1=CC(=N)OC1=O 4.09501 1.913850 1.304690 3.7137 63.48 -0.2391 -0.0680 0.1711 849.5702 0.085133 -414.725133 -414.718380 -414.717436 -414.755886 25.363 -1280.164168 -1286.591743 -1293.110306 -1198.574820 7880 gdb_7881 C1C(=O)C=C(C1=O)N 3.98667 1.777620 1.238850 4.0541 65.61 -0.2357 -0.0713 0.1644 892.8515 0.095663 -398.667582 -398.660235 -398.659291 -398.699577 26.588 -1392.654569 -1399.598584 -1406.710143 -1305.467214 7881 gdb_7882 NC1=CC(=O)NC1=N 4.08758 1.848770 1.273280 3.1920 66.03 -0.2259 -0.0532 0.1727 873.9520 0.097313 -394.849437 -394.842204 -394.841260 -394.880794 26.969 -1345.895108 -1352.910032 -1360.021591 -1257.947212 7882 gdb_7883 C1=C(C(=O)NC1=O)N 4.09719 1.862360 1.280370 3.5869 60.57 -0.2351 -0.0663 0.1687 854.5890 0.084819 -414.748379 -414.741065 -414.740121 -414.780974 26.060 -1294.751242 -1300.826785 -1307.345348 -1214.317766 7883 gdb_7884 NC1=CC(=O)OC1=N 4.09297 1.908130 1.301420 4.7858 62.17 -0.2449 -0.0643 0.1806 847.6610 0.084988 -414.729616 -414.722664 -414.721720 -414.760860 25.469 -1282.977291 -1289.279991 -1295.798555 -1201.696050 7884 gdb_7885 CC1=CC(O)C(=O)C1 3.69577 1.655310 1.208290 2.8844 67.32 -0.2482 -0.0267 0.2214 983.6654 0.129260 -383.772508 -383.764620 -383.763676 -383.804770 29.151 -1606.758130 -1616.028948 -1624.919495 -1499.989983 7885 gdb_7886 CC1=CC(O)C(=O)N1 3.72305 1.738420 1.246250 3.5307 63.84 -0.2243 -0.0124 0.2119 944.7047 0.118610 -399.844132 -399.836391 -399.835446 -399.876056 28.635 -1503.098663 -1511.572545 -1519.869469 -1402.495793 7886 gdb_7887 CC1C=C(C)CC1=O 3.45299 1.645890 1.191330 2.7283 74.68 -0.2369 -0.0143 0.2226 1036.5263 0.152646 -347.851074 -347.842782 -347.841838 -347.883852 30.626 -1792.392235 -1803.187272 -1813.263812 -1672.832945 7887 gdb_7888 CC1C=C(C)NC1=O 3.51048 1.730370 1.237820 3.5359 71.22 -0.2104 0.0049 0.2153 992.4449 0.141914 -363.924846 -363.916665 -363.915721 -363.957227 30.224 -1690.080657 -1700.056168 -1709.539711 -1576.649620 7888 gdb_7889 CC1N=C(C)NC1=N 3.48800 1.804530 1.273630 3.6874 71.96 -0.2263 0.0042 0.2306 973.0289 0.142682 -360.086317 -360.078129 -360.077185 -360.118763 30.093 -1630.530053 -1640.500544 -1649.984087 -1516.779614 7889 gdb_7890 CC1N=C(C)NC1=O 3.49866 1.814810 1.279420 2.9780 66.76 -0.2407 -0.0080 0.2327 953.2011 0.130729 -379.990467 -379.982543 -379.981598 -380.022653 28.895 -1582.654254 -1591.901854 -1600.791774 -1475.478227 7890 gdb_7891 CC1N=C(C)OC1=O 3.51036 1.873940 1.311460 2.1839 62.56 -0.2663 -0.0190 0.2472 925.1884 0.118328 -399.868176 -399.860526 -399.859582 -399.900154 27.539 -1518.186489 -1526.717474 -1535.015026 -1417.617505 7891 gdb_7892 CC1N=C(N)NC1=O 3.53736 1.860030 1.299300 3.7362 63.46 -0.2335 0.0052 0.2387 914.5493 0.120350 -396.045400 -396.037819 -396.036875 -396.077048 28.408 -1468.521035 -1477.094690 -1485.392242 -1367.384782 7892 gdb_7893 CC1=CN(C(=O)C1)C 3.87967 1.639880 1.177990 3.3043 73.04 -0.2011 0.0034 0.2045 1019.3110 0.141863 -363.919255 -363.911039 -363.910094 -363.951744 29.729 -1686.572255 -1696.525802 -1706.008718 -1573.208989 7893 gdb_7894 CC1CC(=O)C(=N)N1 3.29721 1.860360 1.336980 4.4334 67.67 -0.2331 -0.0570 0.1761 925.9814 0.131492 -379.963508 -379.955855 -379.954911 -379.996126 28.374 -1565.737239 -1575.154894 -1584.045442 -1458.832296 7894 gdb_7895 CC1CC(=O)C(=N)O1 3.55794 1.813970 1.257260 4.7894 64.15 -0.2566 -0.0669 0.1897 935.8436 0.118697 -399.836216 -399.828816 -399.827872 -399.868219 27.210 -1498.131302 -1506.819164 -1515.116715 -1397.578005 7895 gdb_7896 CC1CC(=O)C(=O)C1 3.54177 1.666240 1.180800 4.6410 65.46 -0.2310 -0.0866 0.1445 990.9672 0.129543 -383.785503 -383.777840 -383.776896 -383.817657 28.351 -1614.912609 -1624.324617 -1633.215164 -1508.076692 7896 gdb_7897 CC1CC(=O)C(=O)N1 3.50659 1.772140 1.239280 5.9515 63.02 -0.2343 -0.0616 0.1726 945.1061 0.119209 -399.859868 -399.852386 -399.851442 -399.892037 27.462 -1512.973145 -1521.609551 -1529.907103 -1412.524014 7897 gdb_7898 CC1CC(=O)C(=O)O1 3.55487 1.826600 1.266880 5.3498 58.70 -0.2546 -0.0820 0.1726 916.1061 0.106515 -419.734453 -419.727169 -419.726225 -419.766461 26.325 -1446.545042 -1454.417142 -1462.121698 -1352.732446 7898 gdb_7899 CC1OC(=N)C(=N)O1 3.48253 2.002690 1.361190 4.5349 62.23 -0.2783 -0.0409 0.2374 877.2194 0.107568 -415.887576 -415.880438 -415.879494 -415.919335 26.123 -1381.755993 -1389.719082 -1397.423637 -1287.426957 7899 gdb_7900 CC1OC(=N)C(=O)O1 3.57577 2.002660 1.379460 3.3302 56.72 -0.2839 -0.0611 0.2228 853.6139 0.095771 -435.789910 -435.782980 -435.782036 -435.821388 25.038 -1332.740637 -1339.945696 -1347.057255 -1244.972836 7900 gdb_7901 CC1OC(=O)C(=O)O1 3.50105 2.027820 1.381540 4.8886 52.07 -0.2852 -0.0748 0.2104 838.1683 0.083397 -455.685508 -455.678706 -455.677762 -455.716876 24.234 -1279.498381 -1285.895208 -1292.413771 -1198.399118 7901 gdb_7902 CN1CC(=O)C(=O)C1 3.05318 2.001960 1.443400 3.6292 61.40 -0.2128 -0.0938 0.1191 872.2865 0.117904 -399.808083 -399.800540 -399.799596 -399.840263 27.384 -1480.477591 -1489.075719 -1497.373271 -1380.035363 7902 gdb_7903 C1C(CC(=O)C1=O)O 3.59806 1.688310 1.191070 4.3180 58.45 -0.2377 -0.0915 0.1462 937.1261 0.105986 -419.708318 -419.700947 -419.700003 -419.740209 27.123 -1430.145094 -1437.962601 -1445.667157 -1336.259080 7903 gdb_7904 CC1=CC(O)CC1=O 3.47008 1.680700 1.206750 2.1256 68.15 -0.2409 -0.0491 0.1917 981.5370 0.129802 -383.781110 -383.773082 -383.772138 -383.813938 29.135 -1612.155962 -1621.338929 -1630.229476 -1505.742986 7904 gdb_7905 CC1CC(=O)C(C)=C1 3.38424 1.678920 1.208300 3.2273 75.67 -0.2341 -0.0372 0.1969 1029.1378 0.153275 -347.858893 -347.850573 -347.849629 -347.891952 30.373 -1797.298728 -1808.076195 -1818.152734 -1677.915768 7905 gdb_7906 CC1CC(=O)C(N)=N1 3.53805 1.782370 1.266260 0.7204 68.23 -0.2376 -0.0527 0.1849 952.3798 0.131122 -379.971466 -379.963679 -379.962735 -380.003533 29.281 -1570.730956 -1580.064524 -1588.955072 -1463.480255 7906 gdb_7907 CC1NC(=O)C(C)=C1 3.45311 1.759360 1.254800 3.8476 71.95 -0.2395 -0.0176 0.2219 986.0261 0.142175 -363.927675 -363.919419 -363.918475 -363.960474 30.040 -1691.855880 -1701.784328 -1711.267871 -1578.687142 7907 gdb_7908 CC1OC(=N)C(C)=C1 3.45575 1.805980 1.282240 3.0676 73.68 -0.2404 -0.0208 0.2197 974.6691 0.142227 -363.905286 -363.897351 -363.896407 -363.937452 29.401 -1677.806581 -1687.936459 -1697.420003 -1564.240630 7908 gdb_7909 CC1OC(=O)C(C)=C1 3.48974 1.811520 1.289550 4.4663 67.99 -0.2645 -0.0344 0.2301 955.4472 0.130049 -383.807142 -383.799323 -383.798379 -383.839323 28.426 -1628.491277 -1637.805393 -1646.695940 -1521.672302 7909 gdb_7910 CC1=CC(=O)CC1O 3.44823 1.711720 1.203730 4.6352 68.85 -0.2351 -0.0422 0.1929 974.7239 0.129695 -383.780514 -383.772534 -383.771589 -383.812944 29.196 -1611.781967 -1620.995054 -1629.884974 -1505.119242 7910 gdb_7911 CC1CC(=O)C=C1C 3.28821 1.702040 1.204170 4.1679 75.97 -0.2298 -0.0364 0.1933 1018.4987 0.153411 -347.858579 -347.850416 -347.849472 -347.891272 30.273 -1797.101690 -1807.977676 -1818.054215 -1677.489062 7911 gdb_7912 CC1CC(=O)C=C1N 3.37717 1.731030 1.228760 5.9680 73.54 -0.2143 -0.0077 0.2065 979.5031 0.142963 -363.917646 -363.909669 -363.908725 -363.949959 30.214 -1685.562593 -1695.666115 -1705.149658 -1572.088885 7912 gdb_7913 CC1NC(=O)C=C1C 3.41116 1.756480 1.241450 4.7081 71.82 -0.2366 -0.0198 0.2169 981.3791 0.142187 -363.926337 -363.918118 -363.917174 -363.959241 30.014 -1691.016273 -1700.967939 -1710.451482 -1577.913424 7913 gdb_7914 CC1NC(=O)C=C1N 3.44258 1.805580 1.281480 5.9986 68.95 -0.2198 0.0013 0.2211 937.4212 0.131788 -379.979696 -379.971898 -379.970954 -380.011405 29.762 -1575.895355 -1585.222021 -1594.112568 -1468.420006 7914 gdb_7915 CC1OC(=N)C=C1C 3.40394 1.810450 1.267520 3.9663 74.41 -0.2377 -0.0218 0.2159 973.2459 0.142311 -363.904377 -363.896517 -363.895573 -363.936372 29.331 -1677.236176 -1687.413117 -1696.896660 -1563.562920 7915 gdb_7916 CC1OC(=N)C=C1N 3.48441 1.842370 1.285540 5.3457 71.53 -0.2121 0.0013 0.2135 937.5218 0.131638 -379.957341 -379.949711 -379.948766 -379.988923 29.259 -1561.867391 -1571.299479 -1580.189399 -1454.312348 7916 gdb_7917 CC1OC(=O)C=C1C 3.43050 1.811880 1.271960 5.3377 68.05 -0.2616 -0.0358 0.2258 952.1232 0.130183 -383.806707 -383.798997 -383.798053 -383.838636 28.339 -1628.218310 -1637.600825 -1646.491372 -1521.241203 7917 gdb_7918 CC1OC(=O)C=C1N 3.51003 1.847740 1.292650 6.8474 65.31 -0.2330 -0.0101 0.2229 915.1641 0.119443 -399.862198 -399.854667 -399.853723 -399.893742 28.388 -1514.435241 -1523.040899 -1531.338451 -1413.593917 7918 gdb_7919 NC1=CC(=O)CC1O 3.64443 1.712760 1.220870 4.7644 66.57 -0.2225 -0.0188 0.2036 937.5820 0.119854 -399.842887 -399.835414 -399.834470 -399.874647 28.524 -1502.317414 -1510.959468 -1519.257020 -1401.611633 7919 gdb_7920 CC1CC(=N)NC1=O 3.55210 1.780120 1.241800 0.5002 67.66 -0.2560 -0.0061 0.2499 952.3938 0.132144 -379.990533 -379.983043 -379.982099 -380.022645 27.870 -1582.695670 -1592.215609 -1601.106156 -1475.473207 7920 gdb_7921 CC1CC(=N)OC1=O 3.62869 1.825400 1.266210 2.5294 62.84 -0.2770 -0.0143 0.2627 925.4354 0.119363 -399.865456 -399.858140 -399.857196 -399.897399 26.812 -1516.479665 -1525.220238 -1533.517789 -1415.888717 7921 gdb_7922 CC1CC(=O)CC1=O 3.53964 1.692340 1.197740 1.7027 64.63 -0.2417 -0.0419 0.1997 972.0942 0.128914 -383.797226 -383.789361 -383.788417 -383.830320 28.588 -1622.268897 -1631.554148 -1640.444695 -1516.022838 7922 gdb_7923 CC1CC(=O)NC1=N 3.53902 1.776210 1.241130 0.8327 67.40 -0.2553 -0.0057 0.2496 950.2850 0.132115 -379.990485 -379.983004 -379.982059 -380.022702 27.872 -1582.665549 -1592.191136 -1601.081056 -1475.508975 7923 gdb_7924 CC1CC(=O)NC1=O 3.54040 1.790110 1.254020 1.9064 62.20 -0.2574 -0.0187 0.2387 928.6336 0.119934 -399.893404 -399.886064 -399.885120 -399.925547 26.874 -1534.017287 -1542.742799 -1551.040351 -1433.551841 7924 gdb_7925 CC1CC(=O)OC1=N 3.60231 1.821880 1.262730 2.5932 62.61 -0.2764 -0.0138 0.2626 924.6248 0.119388 -399.865422 -399.858131 -399.857187 -399.897362 26.796 -1516.458330 -1525.214590 -1533.512142 -1415.865499 7925 gdb_7926 CC1NC(=N)NC1=O 3.48188 1.895080 1.331340 0.9660 64.34 -0.2364 -0.0013 0.2351 899.4669 0.120509 -396.045910 -396.038400 -396.037456 -396.077723 27.959 -1468.841064 -1477.459273 -1485.756824 -1367.808350 7926 gdb_7927 CC1NC(=O)CC1=O 3.51302 1.785380 1.261830 2.6043 61.97 -0.2464 -0.0385 0.2079 926.3974 0.118592 -399.869238 -399.861620 -399.860676 -399.901717 27.747 -1518.852904 -1527.403969 -1535.701521 -1418.598301 7927 gdb_7928 CC1NC(=O)NC1=N 3.51885 1.880460 1.319460 1.3643 63.73 -0.2507 0.0066 0.2573 901.0504 0.120557 -396.052245 -396.044636 -396.043692 -396.084509 27.927 -1472.816334 -1481.372419 -1489.669970 -1372.066626 7928 gdb_7929 CC1NC(=O)NC1=O 3.61200 1.867970 1.302280 2.4849 58.87 -0.2631 -0.0085 0.2546 889.0851 0.108464 -415.955247 -415.947884 -415.946940 -415.987085 26.807 -1424.220154 -1432.042054 -1439.746609 -1329.940692 7929 gdb_7930 CC1NC(=O)OC1=N 3.57606 1.922980 1.328130 3.3771 59.55 -0.2751 -0.0037 0.2714 881.8350 0.108130 -415.928517 -415.921208 -415.920264 -415.960555 26.489 -1407.446839 -1415.302624 -1423.007179 -1313.292878 7930 gdb_7931 CC1OC(=N)CC1=O 3.48145 1.849600 1.289960 1.6880 62.96 -0.2596 -0.0429 0.2167 917.0437 0.118129 -399.843051 -399.835476 -399.834532 -399.875647 27.435 -1502.420326 -1510.998374 -1519.295925 -1402.239142 7931 gdb_7932 CC1OC(=N)NC1=N 3.54338 1.925960 1.330100 0.6639 65.78 -0.2471 0.0057 0.2527 898.8864 0.120390 -396.024741 -396.017384 -396.016440 -396.056505 27.414 -1455.557326 -1464.271544 -1472.569095 -1354.493864 7932 gdb_7933 CC1OC(=N)NC1=O 3.54808 1.939170 1.337800 1.6792 60.73 -0.2635 -0.0096 0.2538 879.0754 0.108326 -415.927298 -415.920163 -415.919218 -415.958828 26.276 -1406.681905 -1414.646877 -1422.350805 -1312.209170 7933 gdb_7934 CC1OC(=O)CC1=O 3.50313 1.850370 1.294110 1.8916 57.90 -0.2610 -0.0505 0.2105 896.9944 0.105967 -419.744533 -419.737133 -419.736189 -419.776919 26.502 -1452.870333 -1460.669642 -1468.374198 -1359.294936 7934 gdb_7935 CC1OC(=O)NC1=N 3.55949 1.931820 1.336260 2.3469 60.06 -0.2731 -0.0059 0.2672 878.0556 0.108452 -415.930104 -415.922965 -415.922021 -415.961698 26.206 -1408.442695 -1416.405157 -1424.109713 -1314.010121 7935 gdb_7936 CC1OC(=O)OC1=N 3.54308 2.000280 1.365670 2.8186 55.82 -0.2971 -0.0168 0.2803 853.1447 0.095859 -435.804212 -435.797308 -435.796364 -435.835686 24.883 -1341.715271 -1348.936645 -1356.048204 -1253.944960 7936 gdb_7937 CN1CC(=N)NC1=O 3.88872 1.807620 1.253460 1.0120 64.91 -0.2414 0.0061 0.2475 924.2677 0.120524 -396.045950 -396.038249 -396.037305 -396.078393 27.322 -1468.866165 -1477.364519 -1485.662070 -1368.228781 7937 gdb_7938 CN1CC(=N)OC1=O 3.92547 1.862710 1.283690 3.2435 60.46 -0.2627 -0.0039 0.2588 896.0919 0.108174 -415.922125 -415.914761 -415.913816 -415.954165 25.869 -1403.435801 -1411.257073 -1418.961001 -1309.283096 7938 gdb_7939 CN1CC(=O)CC1=O 3.78381 1.742360 1.220260 2.4227 62.77 -0.2469 -0.0376 0.2094 938.4609 0.118487 -399.863838 -399.856153 -399.855209 -399.896355 27.266 -1515.464355 -1523.973377 -1532.270929 -1415.233598 7939 gdb_7940 CN1CC(=O)NC1=N 3.87087 1.803280 1.249700 0.9727 65.09 -0.2271 -0.0009 0.2262 923.1758 0.120090 -396.039198 -396.031361 -396.030417 -396.072550 27.532 -1464.629224 -1473.042237 -1481.339789 -1364.562246 7940 gdb_7941 CN1CC(=O)NC1=O 3.92057 1.806420 1.256200 2.4525 59.66 -0.2556 -0.0083 0.2472 903.7057 0.108474 -415.948845 -415.941417 -415.940473 -415.980929 26.202 -1420.202842 -1427.983953 -1435.688509 -1326.077747 7941 gdb_7942 NC1CC(=N)OC1=O 3.66144 1.842760 1.273540 1.3634 59.29 -0.2597 -0.0191 0.2406 898.4094 0.108578 -415.907199 -415.900007 -415.899063 -415.938920 26.377 -1394.069602 -1401.998806 -1409.703361 -1299.716721 7942 gdb_7943 NC1CC(=O)NC1=O 3.60397 1.800170 1.254340 0.8928 58.76 -0.2502 -0.0238 0.2264 903.9553 0.109153 -415.935292 -415.928084 -415.927140 -415.967164 26.409 -1411.698212 -1419.617376 -1427.321931 -1317.440085 7943 gdb_7944 NC1CC(=O)OC1=N 3.65010 1.834850 1.269450 1.8186 58.99 -0.2621 -0.0177 0.2445 897.8668 0.108594 -415.907820 -415.900634 -415.899689 -415.939564 26.366 -1394.459285 -1402.392254 -1410.096182 -1300.120837 7944 gdb_7945 OC1CC(=N)NC1=O 3.74785 1.801080 1.260950 1.5514 60.59 -0.2632 -0.0168 0.2464 899.2344 0.108658 -415.912278 -415.905193 -415.904248 -415.943828 26.445 -1397.256720 -1405.253067 -1412.956995 -1302.796535 7945 gdb_7946 OC1CC(=N)OC1=O 3.79443 1.853600 1.288890 1.1167 55.80 -0.2831 -0.0256 0.2575 871.5853 0.095766 -435.785849 -435.778889 -435.777944 -435.817325 25.478 -1330.192323 -1337.378556 -1344.489488 -1242.423267 7946 gdb_7947 OC1CC(=O)CC1=O 3.75309 1.714160 1.234260 1.0147 57.81 -0.2545 -0.0541 0.2004 911.2687 0.105671 -419.720766 -419.713464 -419.712519 -419.752720 26.973 -1437.956326 -1445.817132 -1453.521060 -1344.109845 7947 gdb_7948 OC1CC(=O)NC1=N 3.76825 1.789530 1.259070 1.8839 60.38 -0.2628 -0.0159 0.2469 897.3132 0.108678 -415.914166 -415.907123 -415.906178 -415.945689 26.419 -1398.441457 -1406.464160 -1414.168088 -1303.964330 7948 gdb_7949 OC1CC(=O)NC1=O 3.74647 1.808000 1.267940 0.8413 55.28 -0.2652 -0.0297 0.2354 877.7316 0.096407 -435.814704 -435.807766 -435.806822 -435.846217 25.473 -1348.299095 -1355.499134 -1362.610693 -1260.553257 7949 gdb_7950 OC1CC(=O)OC1=N 3.79782 1.842530 1.285940 1.2309 55.61 -0.2834 -0.0238 0.2596 870.4027 0.095792 -435.787686 -435.780758 -435.779814 -435.819162 25.454 -1331.345057 -1338.551371 -1345.662930 -1243.576001 7950 gdb_7951 CC1CC(=N)OC1C 3.37205 1.726100 1.305960 3.3554 72.51 -0.2519 0.0348 0.2867 989.2033 0.166203 -365.099741 -365.091678 -365.090734 -365.131931 30.738 -1799.486224 -1811.312886 -1821.982422 -1672.564371 7951 gdb_7952 CC1CC(=O)CC1C 3.15229 1.662120 1.291990 2.9630 74.26 -0.2333 -0.0113 0.2220 1017.0419 0.176757 -349.050609 -349.042276 -349.041332 -349.083194 31.899 -1917.259623 -1929.806038 -1941.068570 -1784.208262 7952 gdb_7953 CC1CC(=O)CC1O 3.28910 1.676610 1.312290 2.3433 67.19 -0.2369 -0.0166 0.2203 963.5624 0.153158 -384.975105 -384.966971 -384.966027 -385.007583 30.748 -1733.546951 -1744.440507 -1754.517047 -1613.543385 7953 gdb_7954 CC1CC(=O)CN1C 2.73130 1.904710 1.419240 2.5073 70.94 -0.2107 -0.0170 0.1936 959.5851 0.164857 -365.081091 -365.072763 -365.071818 -365.114022 31.090 -1787.783181 -1799.443553 -1810.112461 -1661.326312 7954 gdb_7955 CC1CC(=O)NC1C 3.32266 1.689240 1.278390 3.9352 71.43 -0.2348 0.0386 0.2734 998.1862 0.166526 -365.123696 -365.115575 -365.114631 -365.155929 31.044 -1814.518202 -1826.308469 -1836.978004 -1687.623332 7955 gdb_7956 CC1CC(=O)OC1C 3.38863 1.727910 1.308070 4.4992 67.30 -0.2600 0.0185 0.2785 969.3902 0.154047 -385.002177 -384.994273 -384.993329 -385.034262 29.782 -1750.534874 -1761.572758 -1771.649297 -1630.284697 7956 gdb_7957 CC1NC(=O)CC1O 3.33701 1.762130 1.352560 2.9952 64.67 -0.2434 0.0259 0.2694 932.8377 0.142865 -401.049763 -401.041889 -401.040945 -401.081822 29.777 -1631.791346 -1641.958875 -1651.442418 -1517.902228 7957 gdb_7958 CC1NC(=O)NC1C 3.34824 1.784760 1.342980 4.1300 67.98 -0.2428 0.0613 0.3042 952.7323 0.155668 -381.183916 -381.176039 -381.175094 -381.215724 30.276 -1703.702623 -1714.756821 -1724.832733 -1582.918435 7958 gdb_7959 CC1NC(=O)OC1C 3.29150 1.863310 1.381040 5.0233 64.15 -0.2589 0.0541 0.3130 923.8426 0.143138 -401.064309 -401.056584 -401.055639 -401.096178 29.057 -1640.919092 -1651.180119 -1660.663035 -1526.910747 7959 gdb_7960 CC1OC(=N)CC1O 3.52496 1.742560 1.325970 2.6938 65.52 -0.2559 0.0294 0.2854 936.6266 0.142469 -401.022906 -401.014996 -401.014051 -401.055073 29.633 -1614.938337 -1625.083275 -1634.566191 -1501.116990 7960 gdb_7961 CC1OC(=N)OC1C 3.34642 1.890280 1.394210 4.5723 65.59 -0.2499 0.0581 0.3080 921.4093 0.142490 -401.034000 -401.026249 -401.025305 -401.066031 28.964 -1621.899922 -1632.144634 -1641.628177 -1507.993233 7961 gdb_7962 CC1OC(=O)CC1O 3.54370 1.744600 1.328550 4.1187 60.44 -0.2610 0.0132 0.2742 916.7746 0.130295 -420.925202 -420.917447 -420.916503 -420.957276 28.686 -1565.899136 -1575.252785 -1584.143333 -1458.756995 7962 gdb_7963 CC1OC(=O)OC1C 3.36395 1.896400 1.392340 5.3549 60.51 -0.2857 0.0438 0.3295 903.3280 0.130583 -420.942375 -420.934816 -420.933871 -420.974300 27.798 -1576.675348 -1586.151989 -1595.041909 -1469.439708 7963 gdb_7964 OC1CC(=O)CC1O 3.53078 1.702560 1.351960 3.3014 60.31 -0.2416 -0.0184 0.2232 907.8892 0.130001 -420.904476 -420.896790 -420.895846 -420.936509 29.073 -1552.893385 -1562.290332 -1571.180880 -1445.725515 7964 gdb_7965 CC1=C(C)CC(O)C1 2.82274 1.759900 1.271630 1.8190 78.16 -0.2251 0.0299 0.2550 1038.9425 0.176361 -349.032624 -349.023863 -349.022918 -349.065496 33.017 -1905.973874 -1918.251715 -1929.513619 -1773.102608 7965 gdb_7966 CC1CC(C)=C(C)C1 3.17431 1.548160 1.097760 0.1439 85.76 -0.2145 0.0390 0.2534 1166.2272 0.199680 -313.107591 -313.098416 -313.097472 -313.140908 34.435 -2089.349574 -2103.145359 -2115.593883 -1943.642612 7966 gdb_7967 CC1=CC(=O)C(O)C1 3.76144 1.649910 1.197870 3.7679 68.96 -0.2417 -0.0485 0.1932 984.6653 0.130106 -383.783498 -383.775755 -383.774811 -383.815613 28.657 -1613.654454 -1623.016260 -1631.906808 -1506.794064 7967 gdb_7968 CC1CC(C)=CC1=O 3.48341 1.646640 1.190880 3.9776 76.02 -0.2298 -0.0366 0.1932 1034.7519 0.153381 -347.860285 -347.852060 -347.851115 -347.893104 30.242 -1798.172220 -1809.009301 -1819.085213 -1678.638658 7968 gdb_7969 CC1CC(N)=CC1=O 3.52051 1.691550 1.211540 5.8174 73.80 -0.2149 -0.0083 0.2066 990.7447 0.142953 -363.919276 -363.911268 -363.910323 -363.951610 30.179 -1686.585432 -1696.669502 -1706.152418 -1573.124902 7969 gdb_7970 CC1=CC(=O)N(C1)C 3.88544 1.653520 1.185630 4.4373 72.86 -0.2322 -0.0208 0.2114 1013.1957 0.142200 -363.922029 -363.913821 -363.912877 -363.954641 29.349 -1688.312964 -1698.271532 -1707.755076 -1575.026882 7970 gdb_7971 CN1CC(=CC1=O)N 3.91636 1.696470 1.202600 5.6511 70.18 -0.2143 0.0003 0.2146 971.4451 0.131535 -379.975008 -379.966996 -379.966052 -380.007485 29.223 -1572.953592 -1582.145972 -1591.036519 -1465.960170 7971 gdb_7972 NC1=CC(=O)C(O)C1 3.81409 1.696670 1.219520 5.8658 66.79 -0.2266 -0.0187 0.2078 939.9909 0.119699 -399.844282 -399.836723 -399.835779 -399.876006 28.567 -1503.192789 -1511.780878 -1520.078429 -1402.464417 7972 gdb_7973 CC1=CC(O)C(O)C1 3.56347 1.600100 1.243140 2.8901 69.92 -0.2497 0.0042 0.2539 1004.6735 0.153812 -384.955951 -384.947845 -384.946901 -384.988229 30.954 -1721.527643 -1732.438770 -1742.515309 -1601.398575 7973 gdb_7974 CC1C=C(C)CC1O 3.28742 1.619960 1.273490 1.6530 77.45 -0.2343 0.0241 0.2584 1042.4093 0.176677 -349.027490 -349.018919 -349.017975 -349.060027 32.748 -1902.752243 -1915.149310 -1926.411842 -1769.670761 7974 gdb_7975 CC1CC(C)=CC1C 3.23054 1.574990 1.197990 0.2404 84.36 -0.2247 0.0338 0.2585 1112.4994 0.200129 -313.100464 -313.091553 -313.090609 -313.133311 34.125 -2084.877317 -2098.838765 -2111.287288 -1938.875426 7975 gdb_7976 CC1CC(C)=CC1O 3.34739 1.592920 1.214950 2.0091 77.19 -0.2404 0.0168 0.2572 1062.7587 0.176749 -349.028156 -349.019466 -349.018522 -349.060957 32.857 -1903.170164 -1915.492558 -1926.755089 -1770.254345 7976 gdb_7977 CC1OC(C)=NC1C 3.26503 1.781530 1.302310 1.3529 72.46 -0.2373 0.0319 0.2692 1004.7005 0.165035 -365.102307 -365.093699 -365.092755 -365.135536 31.534 -1801.096412 -1812.581082 -1823.250617 -1674.826541 7977 gdb_7978 CC1OC(N)=NC1C 3.30224 1.829200 1.330300 1.5771 68.94 -0.2189 0.0590 0.2779 963.2006 0.154768 -381.158262 -381.150079 -381.149135 -381.190627 31.002 -1687.604507 -1698.466688 -1708.543227 -1567.169842 7978 gdb_7979 CC1CC(=O)C(C)O1 2.81961 1.956480 1.465930 1.7902 67.58 -0.2440 -0.0248 0.2192 928.1301 0.152609 -384.974642 -384.966397 -384.965453 -385.007501 30.436 -1733.256414 -1744.080317 -1754.156856 -1613.491929 7979 gdb_7980 CC1CC(C)C(=N)O1 2.81413 1.933410 1.458310 3.1047 72.14 -0.2508 0.0323 0.2831 950.4969 0.166313 -365.099498 -365.091291 -365.090347 -365.132255 30.661 -1799.333739 -1811.070040 -1821.739576 -1672.767684 7980 gdb_7981 CC1CC(C)C(=O)C1 3.36485 1.569440 1.149180 2.7732 75.02 -0.2335 -0.0117 0.2218 1086.7571 0.176666 -349.054775 -349.046294 -349.045350 -349.087607 31.956 -1919.873826 -1932.327369 -1943.589901 -1786.977460 7981 gdb_7982 CC1CC(C)C(=O)N1 3.34317 1.663010 1.209010 3.7584 72.24 -0.2355 0.0373 0.2727 1037.4668 0.166365 -365.127497 -365.119206 -365.118262 -365.160086 31.111 -1816.903364 -1828.586954 -1839.256489 -1690.231887 7982 gdb_7983 CC1CC(C)C(=O)O1 3.40127 1.709630 1.238550 4.2328 67.97 -0.2604 0.0170 0.2774 1006.9419 0.153909 -385.005950 -384.997900 -384.996956 -385.038359 29.826 -1752.902466 -1763.848733 -1773.925272 -1632.855602 7983 gdb_7984 CC1CC(N)C(=O)O1 3.43393 1.725460 1.246910 3.3158 64.25 -0.2420 0.0117 0.2537 978.6188 0.143212 -401.048349 -401.040413 -401.039469 -401.080613 29.343 -1630.904049 -1641.032671 -1650.516215 -1517.143570 7984 gdb_7985 CC1CC(O)C(=N)O1 3.55123 1.719760 1.256340 2.8907 65.76 -0.2660 0.0212 0.2871 970.1869 0.142743 -401.027851 -401.020106 -401.019162 -401.059835 29.282 -1618.041369 -1628.289846 -1637.773390 -1504.105188 7985 gdb_7986 CC1CC(O)C(=O)C1 3.56737 1.584490 1.177600 2.8228 67.74 -0.2500 -0.0269 0.2231 1026.7457 0.153445 -384.978438 -384.970437 -384.969493 -385.010720 30.348 -1735.638438 -1746.615453 -1756.691993 -1615.511880 7986 gdb_7987 CC1CC(O)C(=O)N1 3.51952 1.683490 1.238080 3.9335 64.97 -0.2492 0.0259 0.2750 979.1746 0.143141 -401.051579 -401.043750 -401.042806 -401.083671 29.532 -1632.930903 -1643.126669 -1652.610212 -1519.062492 7987 gdb_7988 CC1CC(O)C(=O)O1 3.56484 1.731450 1.263980 3.4661 60.83 -0.2706 0.0037 0.2743 950.8079 0.130547 -420.928348 -420.920722 -420.919778 -420.960281 28.343 -1567.873280 -1577.307877 -1586.198425 -1460.642659 7988 gdb_7989 CC1CC(O)CC1=O 3.40289 1.591310 1.159720 2.2125 67.78 -0.2368 -0.0167 0.2202 1031.2008 0.153179 -384.977578 -384.969370 -384.968425 -385.010195 30.739 -1735.098781 -1745.945901 -1756.021813 -1615.182438 7989 gdb_7990 CC1CN(C)C(=O)C1 3.61741 1.613540 1.172750 3.6886 72.89 -0.2330 0.0379 0.2709 1050.4607 0.166298 -365.121650 -365.113260 -365.112316 -365.154406 30.659 -1813.234319 -1824.855785 -1835.525321 -1686.667636 7990 gdb_7991 CC1CN(C)C(=O)N1 3.26386 1.855770 1.365780 3.9038 68.94 -0.2306 0.0624 0.2930 951.0907 0.155409 -381.180141 -381.171998 -381.171054 -381.212526 29.900 -1701.333776 -1712.221057 -1722.297597 -1580.911662 7991 gdb_7992 CC1CN(C)C(=O)O1 3.66600 1.754130 1.260860 4.7863 65.42 -0.2449 0.0569 0.3018 973.1491 0.142759 -401.060645 -401.052571 -401.051627 -401.093275 28.781 -1638.619899 -1648.661926 -1658.145469 -1525.089088 7992 gdb_7993 CC1CN(C)CC1=O 2.77725 1.943790 1.478910 2.1869 70.70 -0.2077 -0.0185 0.1892 938.4014 0.165279 -365.077596 -365.069227 -365.068283 -365.110569 30.890 -1785.590037 -1797.224682 -1807.894217 -1659.159524 7993 gdb_7994 CC1OC(C)C(=N)O1 3.34993 1.857280 1.309030 1.9482 66.15 -0.2665 0.0239 0.2904 955.7235 0.141793 -401.030879 -401.022910 -401.021966 -401.063237 29.308 -1619.941466 -1630.049381 -1639.532925 -1506.239973 7994 gdb_7995 CC1OC(C)C(=O)O1 3.35615 1.869140 1.322380 2.9183 61.28 -0.2676 0.0056 0.2732 934.4691 0.129549 -420.932076 -420.924227 -420.923282 -420.964408 28.379 -1570.212633 -1579.507296 -1588.397216 -1463.232389 7995 gdb_7996 CN1CC(O)C(=O)C1 2.86503 2.028310 1.578900 1.0350 63.82 -0.2137 -0.0333 0.1804 869.0119 0.141936 -401.000635 -400.992685 -400.991741 -401.033397 29.382 -1600.963084 -1611.082922 -1620.566465 -1487.515105 7996 gdb_7997 CN1CC(O)CC1=O 3.17263 1.850290 1.367720 3.2876 65.59 -0.2360 0.0364 0.2724 930.0245 0.142831 -401.044455 -401.036412 -401.035468 -401.076939 29.256 -1628.460529 -1638.522008 -1648.005551 -1514.838101 7997 gdb_7998 OC1CC(O)C(=O)C1 3.60651 1.606870 1.189880 3.1877 60.64 -0.2523 -0.0310 0.2212 971.8946 0.129755 -420.900450 -420.892661 -420.891717 -420.932633 29.233 -1550.367034 -1559.699347 -1568.589895 -1443.293290 7998 gdb_7999 CC1=CC(O)CC1O 3.23058 1.609180 1.183660 1.4192 70.15 -0.2484 0.0095 0.2579 1030.2609 0.153204 -384.952817 -384.944358 -384.943413 -384.985672 31.648 -1719.561030 -1730.250646 -1740.326558 -1599.794035 7999 gdb_8000 CC1CC(C)C(C)=C1 3.08943 1.589530 1.158870 0.3106 85.04 -0.2244 0.0337 0.2581 1133.7956 0.199929 -313.102562 -313.093549 -313.092605 -313.135703 34.209 -2086.193831 -2100.091273 -2112.539796 -1940.376427 8000 gdb_8001 CC1CC(O)C(C)=C1 3.18158 1.599410 1.176340 1.3893 77.67 -0.2360 0.0227 0.2588 1082.9404 0.176551 -349.028396 -349.019632 -349.018688 -349.061493 32.928 -1903.320766 -1915.596724 -1926.859256 -1770.590690 8001 gdb_8002 CC1CC(O)C=C1C 3.11824 1.604160 1.171240 2.0357 77.38 -0.2356 0.0198 0.2554 1078.8479 0.176581 -349.027551 -349.018819 -349.017875 -349.060590 32.930 -1902.790521 -1915.086559 -1926.349091 -1770.024049 8002 gdb_8003 CC1OC(C)C(C)=C1 3.05996 1.745070 1.281480 1.5606 78.16 -0.2253 0.0243 0.2496 1039.7917 0.175717 -349.028927 -349.020107 -349.019163 -349.062025 32.787 -1903.653973 -1915.894791 -1927.157323 -1770.924524 8003 gdb_8004 CC1CC(C)C(C)C1 3.06025 1.518270 1.165860 0.2039 84.66 -0.2943 0.0774 0.3716 1161.1607 0.224231 -314.301013 -314.291881 -314.290936 -314.334697 35.327 -2210.381000 -2225.980873 -2239.614762 -2051.533371 8004 gdb_8005 CC1CC(C)C(C)O1 3.13979 1.627860 1.266550 1.4360 78.07 -0.2370 0.0813 0.3183 1075.3461 0.200077 -350.230344 -350.221418 -350.220474 -350.263568 33.944 -2029.702333 -2043.653741 -2056.102264 -1883.680989 8005 gdb_8006 CC1CC(C)C(O)C1 3.04789 1.640960 1.397910 1.3484 77.42 -0.2589 0.0679 0.3268 1031.5671 0.200746 -350.228763 -350.219874 -350.218929 -350.262005 34.062 -2028.710242 -2042.684867 -2055.132763 -1882.700192 8006 gdb_8007 CC1CC(O)C(C)O1 2.90193 1.839220 1.532130 2.5390 70.99 -0.2372 0.0657 0.3029 951.5092 0.176480 -386.155584 -386.146924 -386.145980 -386.188475 32.649 -1846.456528 -1858.797120 -1870.059651 -1713.341161 8007 gdb_8008 CC1CC(O)C(O)C1 3.35542 1.543230 1.206050 0.7890 70.36 -0.2515 0.0653 0.3168 1053.7872 0.177552 -386.156307 -386.147700 -386.146755 -386.189789 32.474 -1846.910217 -1859.284067 -1870.545971 -1714.165708 8008 gdb_8009 CC1CC(O)CC1C 2.85655 1.699370 1.425270 1.4153 77.10 -0.2563 0.0735 0.3298 1015.4536 0.200852 -350.225669 -350.216868 -350.215924 -350.258583 34.031 -2026.768729 -2040.798575 -2053.247099 -1880.552857 8009 gdb_8010 CC1CC(O)CC1O 2.85997 1.841050 1.582920 2.5068 70.09 -0.2477 0.0616 0.3094 929.7594 0.178193 -386.157771 -386.149667 -386.148723 -386.189936 31.880 -1847.828890 -1860.518377 -1871.780908 -1714.257952 8010 gdb_8011 CC1OC(C)C(C)O1 3.11383 1.778040 1.355100 1.0565 71.29 -0.2486 0.0883 0.3368 1002.3124 0.175998 -386.162313 -386.153602 -386.152657 -386.195467 32.390 -1850.679036 -1862.987625 -1874.249529 -1717.728704 8011 gdb_8012 OC1CC(O)C(O)C1 2.99746 1.832640 1.599610 2.7062 62.62 -0.2486 0.0448 0.2934 881.5273 0.154758 -422.082871 -422.075049 -422.074104 -422.114719 30.743 -1664.495233 -1675.583944 -1685.659856 -1543.840312 8012 gdb_8013 CC12CC(=O)C1CO2 3.56180 1.925210 1.541100 2.2543 64.74 -0.2459 -0.0282 0.2177 852.2667 0.129125 -383.729194 -383.721861 -383.720916 -383.760771 27.676 -1579.578205 -1589.197290 -1598.087210 -1472.380215 8013 gdb_8014 CC12CCC1C(=N)O2 3.28782 2.092490 1.578680 2.9839 69.51 -0.2553 0.0284 0.2836 858.9368 0.142564 -363.858705 -363.851457 -363.850513 -363.889979 28.034 -1648.576585 -1659.137561 -1668.621105 -1534.450895 8014 gdb_8015 CC12CCC1C(=O)C2 3.25513 1.930640 1.508430 3.0194 71.74 -0.2352 -0.0176 0.2176 897.6367 0.153193 -347.805109 -347.797511 -347.796567 -347.837108 29.184 -1763.548784 -1774.779312 -1784.855852 -1643.500664 8015 gdb_8016 CC12CCC1C(=O)N2 3.35583 2.006270 1.543650 3.8927 68.46 -0.2392 0.0303 0.2696 866.0097 0.142725 -363.879023 -363.871691 -363.870747 -363.910351 28.341 -1661.326312 -1671.834578 -1681.318122 -1547.234509 8016 gdb_8017 CC12CCC1C(=O)O2 3.30335 2.105510 1.585340 4.3314 64.25 -0.2667 0.0109 0.2777 838.7803 0.130596 -383.763159 -383.756079 -383.755135 -383.794322 26.987 -1600.891548 -1610.669393 -1619.559941 -1493.433769 8017 gdb_8018 CC12CCN1C(=O)C2 3.45411 2.043000 1.595410 3.7854 68.13 -0.2376 -0.0008 0.2367 848.3384 0.142373 -363.861603 -363.854349 -363.853405 -363.892844 27.951 -1650.395106 -1660.952317 -1670.435861 -1536.248709 8018 gdb_8019 CC12CNC1C(=N)O2 3.34937 2.120670 1.581170 3.8313 66.08 -0.2345 0.0194 0.2539 839.1073 0.130992 -379.890505 -379.883323 -379.882378 -379.921699 27.502 -1519.927199 -1529.640411 -1538.530331 -1412.128683 8019 gdb_8020 CC12CNC1C(=O)O2 3.37141 2.132020 1.587430 5.1998 60.75 -0.2383 0.0028 0.2411 819.0905 0.119033 -399.794340 -399.787329 -399.786385 -399.825415 26.462 -1471.853735 -1480.785698 -1489.083250 -1370.718109 8020 gdb_8021 CC12COC1C(=N)N2 3.48298 2.039030 1.557450 4.2406 66.95 -0.2337 0.0165 0.2502 846.0524 0.130780 -379.887032 -379.879804 -379.878860 -379.918203 27.690 -1517.747861 -1527.432207 -1536.322755 -1409.934912 8021 gdb_8022 CC12COC1C(=N)O2 3.40415 2.139170 1.595120 3.5145 62.67 -0.2595 0.0036 0.2631 819.7325 0.118617 -399.771385 -399.764411 -399.763467 -399.802424 26.340 -1457.449266 -1466.404447 -1474.701998 -1356.291050 8022 gdb_8023 CC12COC1C(=O)C2 3.38789 1.972370 1.533090 3.8424 64.74 -0.2341 -0.0350 0.1992 855.9756 0.129437 -383.719945 -383.712624 -383.711680 -383.751540 27.471 -1573.774374 -1583.400990 -1592.291537 -1466.587679 8023 gdb_8024 CC12COC1C(=O)N2 3.48520 2.048530 1.558550 4.6781 61.57 -0.2379 0.0083 0.2462 827.2463 0.118784 -399.792159 -399.785086 -399.784142 -399.823262 26.679 -1470.485138 -1479.378195 -1487.675747 -1369.367083 8024 gdb_8025 CC12COC1C(=O)O2 3.42365 2.149750 1.601150 4.4305 57.36 -0.2603 -0.0138 0.2466 800.1754 0.106631 -419.674161 -419.667347 -419.666403 -419.705106 25.321 -1408.711269 -1416.878299 -1424.582854 -1314.231632 8025 gdb_8026 OC12CCC1C(=O)C2 3.34570 1.960150 1.531690 3.3263 64.60 -0.2383 -0.0204 0.2179 849.8023 0.129410 -383.729868 -383.722493 -383.721548 -383.761628 28.154 -1580.001146 -1589.593876 -1598.483796 -1472.917990 8026 gdb_8027 OC12CNC1C(=O)C2 3.40644 1.991090 1.546590 3.5705 61.16 -0.2245 -0.0229 0.2015 827.0839 0.117987 -399.763364 -399.756080 -399.755136 -399.794824 27.611 -1452.416016 -1461.176669 -1469.474221 -1351.521982 8027 gdb_8028 OC12COC1C(=O)C2 3.47625 2.007580 1.558160 4.0112 57.72 -0.2391 -0.0391 0.2001 807.8638 0.105516 -419.642521 -419.635389 -419.634445 -419.673957 26.482 -1388.856885 -1396.824366 -1404.528922 -1294.685354 8028 gdb_8029 CC12CC(O)C1CO2 3.53511 1.894020 1.542060 1.1740 66.89 -0.2442 0.0659 0.3100 880.2009 0.153093 -384.908087 -384.900251 -384.899307 -384.940647 29.802 -1691.492553 -1702.573107 -1712.649646 -1571.540442 8029 gdb_8030 CC12CCC1C(O)C2 3.28864 1.860100 1.477580 1.3557 74.42 -0.2467 0.0737 0.3205 935.2326 0.177050 -348.982143 -348.974102 -348.973158 -349.014187 31.422 -1874.296592 -1887.026240 -1898.288771 -1740.905749 8030 gdb_8031 CC12COC1C(O)C2 3.43870 1.893850 1.502100 3.0439 67.54 -0.2393 0.0589 0.2981 894.5820 0.153093 -384.900171 -384.892313 -384.891368 -384.932218 29.721 -1686.525191 -1697.591940 -1707.667852 -1566.251169 8031 gdb_8032 CC1CC2(C)CCC12 3.19910 1.814420 1.442640 0.1566 81.65 -0.2550 0.0836 0.3387 994.0922 0.200588 -313.056139 -313.047857 -313.046913 -313.088370 32.632 -2057.062981 -2071.419132 -2083.867655 -1910.674544 8032 gdb_8033 CC1CC2(C)COC12 3.39674 1.874340 1.493790 1.7694 74.56 -0.2386 0.0723 0.3109 939.1463 0.176844 -348.980800 -348.972759 -348.971815 -349.012874 30.858 -1873.453847 -1886.183495 -1897.446026 -1740.081829 8033 gdb_8034 CC1CC2(C)OCC12 3.46432 1.837080 1.494440 1.7188 74.42 -0.2353 0.0796 0.3148 941.0832 0.176641 -348.982744 -348.974665 -348.973721 -349.015069 31.048 -1874.673725 -1887.379527 -1898.642059 -1741.459212 8034 gdb_8035 CC1CC2(O)CCC12 3.26591 1.841340 1.462420 1.1851 74.38 -0.2429 0.0785 0.3213 945.5003 0.176754 -348.982303 -348.974199 -348.973254 -349.014398 31.665 -1874.396993 -1887.087108 -1898.349012 -1741.038153 8035 gdb_8036 CC1CC2(O)COC12 3.48827 1.906820 1.511390 2.3670 67.20 -0.2411 0.0600 0.3012 888.6463 0.153199 -384.905838 -384.898079 -384.897135 -384.937709 29.725 -1690.081285 -1701.210157 -1711.286696 -1569.696821 8036 gdb_8037 CC1OC2(C)CCC12 3.21863 1.977210 1.543290 1.5145 74.54 -0.2336 0.0833 0.3169 924.7188 0.176493 -348.987775 -348.979719 -348.978775 -349.019897 31.196 -1877.830723 -1890.550958 -1901.813489 -1744.488825 8037 gdb_8038 CC1OC2(C)COC12 3.40336 2.031750 1.579710 1.3422 67.59 -0.2414 0.0627 0.3042 876.5899 0.152706 -384.909667 -384.901893 -384.900949 -384.941409 29.449 -1692.484017 -1703.603476 -1713.680016 -1572.018604 8038 gdb_8039 CN1CC2(C)OCC12 3.41790 1.879000 1.501000 2.0660 72.20 -0.2095 0.0764 0.2859 924.1666 0.164530 -365.015739 -365.007738 -365.006793 -365.047745 30.283 -1746.774213 -1758.639781 -1769.308689 -1619.736898 8039 gdb_8040 CN1CC2(O)CCC12 3.26893 1.895610 1.494760 0.9344 72.28 -0.2068 0.0721 0.2789 921.7915 0.164728 -365.016760 -365.008678 -365.007734 -365.048872 30.822 -1747.414900 -1759.229639 -1769.899175 -1620.444101 8040 gdb_8041 OC1CC2(O)CCC12 3.31781 1.870360 1.480970 2.1803 66.85 -0.2491 0.0654 0.3145 893.0190 0.153202 -384.907928 -384.900089 -384.899145 -384.939766 30.466 -1691.392779 -1702.471450 -1712.547990 -1570.987607 8041 gdb_8042 OC1CC2(O)COC12 3.49534 1.931220 1.526130 3.4739 60.42 -0.2410 0.0513 0.2923 845.2374 0.129274 -420.823795 -420.816109 -420.815164 -420.855752 28.727 -1502.265331 -1511.662278 -1520.552198 -1395.049771 8042 gdb_8043 CC12CC(C1)C2C#C 3.39199 1.816790 1.486020 0.6866 78.89 -0.2510 0.0460 0.2970 918.2014 0.153330 -310.593413 -310.585842 -310.584898 -310.624793 29.983 -1767.383491 -1778.631590 -1788.708129 -1647.202967 8043 gdb_8044 CC12CC(C1)C2C#N 3.39443 1.842360 1.502960 4.1177 73.31 -0.2995 0.0255 0.3251 890.8252 0.143151 -326.702028 -326.694826 -326.693882 -326.733232 27.850 -1686.936210 -1697.526679 -1707.010223 -1573.022618 8044 gdb_8045 CC12CC(N1)C2C#N 3.50472 1.856850 1.518240 5.4159 70.08 -0.2539 0.0252 0.2791 870.1023 0.131502 -342.734867 -342.727733 -342.726789 -342.766043 27.244 -1558.938806 -1568.682766 -1577.573314 -1451.385019 8045 gdb_8046 CC12CC(O1)C2C#C 3.58485 1.849950 1.520470 1.8970 71.49 -0.2397 0.0391 0.2788 875.8919 0.128436 -346.506555 -346.499036 -346.498092 -346.537967 29.077 -1576.546081 -1586.049078 -1594.939625 -1469.500576 8046 gdb_8047 CC12CC(O1)C2C#N 3.59111 1.879320 1.539030 4.8821 66.10 -0.2604 0.0172 0.2776 848.3085 0.118193 -362.614062 -362.606917 -362.605973 -362.645275 26.975 -1495.403520 -1504.252025 -1512.549576 -1394.610515 8047 gdb_8048 CC12CN(C1)C2C#C 3.42956 1.853620 1.495470 2.0585 75.31 -0.2303 0.0255 0.2557 897.3976 0.141603 -326.615703 -326.608223 -326.607279 -326.647060 29.215 -1632.766495 -1643.182517 -1652.666061 -1518.948913 8048 gdb_8049 CC12CN(C1)C2C#N 3.43245 1.879420 1.512430 4.4866 69.73 -0.2526 0.0035 0.2561 870.5622 0.131318 -342.721952 -342.714827 -342.713883 -342.753136 27.153 -1550.834528 -1560.584135 -1569.474683 -1443.285760 8049 gdb_8050 NC12CN(C1)C2C#N 3.54112 1.885540 1.529680 4.4353 66.27 -0.2557 0.0024 0.2582 843.4340 0.120429 -358.769334 -358.762347 -358.761403 -358.800367 26.774 -1431.962988 -1440.910011 -1449.207563 -1330.696840 8050 gdb_8051 OC12CC(C1)C2C#C 3.54835 1.821760 1.510660 1.7942 71.39 -0.2523 0.0469 0.2991 873.4813 0.129708 -346.519286 -346.511968 -346.511024 -346.550453 28.838 -1584.534899 -1594.164024 -1603.054572 -1477.335654 8051 gdb_8052 OC12CC(C1)C2C#N 3.54982 1.851590 1.531280 4.9379 65.92 -0.2821 0.0260 0.3081 845.0877 0.119468 -362.627443 -362.620474 -362.619529 -362.658470 26.728 -1503.800218 -1512.759164 -1521.056088 -1402.890496 8052 gdb_8053 OC12CN(C1)C2C#C 3.58852 1.859210 1.521760 2.0032 68.20 -0.2474 0.0240 0.2713 851.9070 0.118001 -362.544139 -362.536919 -362.535975 -362.575272 28.026 -1451.526208 -1460.327650 -1468.625201 -1350.683002 8053 gdb_8054 OC12CN(C1)C2C#N 3.59052 1.889320 1.542400 4.9857 62.71 -0.2714 0.0016 0.2730 824.1169 0.107675 -378.649730 -378.642856 -378.641912 -378.680703 25.975 -1369.181340 -1377.310719 -1385.015274 -1274.615106 8054 gdb_8055 CC12CC(C1)C2C=O 3.34960 1.816920 1.523460 2.6558 73.20 -0.2442 -0.0262 0.2180 903.6460 0.153364 -347.767548 -347.760006 -347.759062 -347.799317 28.726 -1739.978918 -1751.244587 -1761.321127 -1619.786472 8055 gdb_8056 CC12CC(C1)N2C=O 3.56008 1.814740 1.495360 4.1859 70.64 -0.2326 0.0153 0.2480 891.6080 0.141939 -363.821522 -363.814159 -363.813215 -363.853003 27.977 -1625.243917 -1635.732730 -1645.216274 -1511.248122 8056 gdb_8057 CC12CC(O1)C2C=O 3.53861 1.696830 1.430030 2.9536 66.09 -0.2342 -0.0289 0.2052 907.6161 0.128622 -383.684576 -383.677094 -383.676150 -383.716406 27.933 -1551.580008 -1561.105595 -1569.996143 -1444.540778 8057 gdb_8058 CC12CN(C1)C2C=O 3.39838 1.852240 1.540570 3.7599 69.70 -0.2374 -0.0353 0.2021 881.8333 0.141652 -363.788925 -363.781509 -363.780565 -363.820556 27.968 -1604.789007 -1615.244562 -1624.728105 -1490.887338 8058 gdb_8059 OC12CC(C1)C2C=O 3.46788 1.843140 1.553120 2.8481 65.56 -0.2447 -0.0257 0.2189 854.6095 0.129804 -383.694546 -383.687257 -383.686313 -383.726124 27.553 -1557.836273 -1567.482969 -1576.373517 -1450.638911 8059 gdb_8060 OC12CN(C1)C2C=O 3.51426 1.880490 1.572510 3.5399 62.39 -0.2529 -0.0355 0.2174 832.3152 0.118094 -399.718288 -399.711135 -399.710191 -399.749697 26.760 -1424.130420 -1432.973277 -1441.270829 -1323.204383 8060 gdb_8061 CC12CC(C1)C2CO 3.11317 1.775310 1.416530 1.2681 75.88 -0.2618 0.0733 0.3352 968.1866 0.177309 -348.952240 -348.944127 -348.943183 -348.984593 31.231 -1855.532190 -1868.216657 -1879.479189 -1722.335247 8061 gdb_8062 CC12CC(O1)C2CO 3.60981 1.569690 1.336890 1.6009 68.13 -0.2348 0.0683 0.3030 977.5789 0.152605 -384.870540 -384.862500 -384.861555 -384.902861 30.357 -1667.931472 -1678.884014 -1688.959926 -1547.829387 8062 gdb_8063 CC12CN(C1)C2CO 3.59867 1.589680 1.351880 2.8358 71.83 -0.2360 0.0671 0.3031 983.6423 0.166171 -364.979117 -364.971278 -364.970334 -365.011301 30.100 -1723.793578 -1735.760803 -1746.430338 -1596.867960 8063 gdb_8064 CCC1C2CC1(C)C2 3.35170 1.528270 1.303000 0.2507 82.97 -0.2821 0.0950 0.3771 1078.8266 0.200588 -313.032156 -313.023767 -313.022823 -313.064862 32.583 -2042.013432 -2056.302440 -2068.750963 -1895.923062 8064 gdb_8065 CCC1C2CC1(C)O2 3.59141 1.491250 1.302740 1.9562 75.38 -0.2288 0.0855 0.3143 1050.1592 0.175899 -348.947990 -348.939674 -348.938729 -348.980705 31.660 -1852.865277 -1865.422360 -1876.684264 -1719.895492 8065 gdb_8066 CCC1C2CC1(O)C2 3.44546 1.546230 1.324250 1.1660 75.44 -0.2567 0.0809 0.3376 1028.7554 0.177151 -348.959701 -348.951621 -348.950677 -348.992118 31.378 -1860.214035 -1872.919210 -1884.181741 -1727.057253 8066 gdb_8067 CCC1N2CC1(O)C2 3.55573 1.586170 1.349420 1.5352 72.09 -0.2402 0.0702 0.3104 996.2395 0.165610 -364.987751 -364.979786 -364.978842 -365.020064 30.548 -1729.211491 -1741.099649 -1751.769185 -1602.366822 8067 gdb_8068 COC1C2CC1(C)C2 3.41179 1.684440 1.410130 0.8400 76.29 -0.2477 0.0991 0.3468 989.6966 0.176707 -348.952387 -348.944243 -348.943298 -348.984766 30.928 -1855.624434 -1868.289448 -1879.551352 -1722.443807 8068 gdb_8069 COC1C2CC1(C)O2 3.65138 1.630190 1.404360 1.5731 68.93 -0.2336 0.0797 0.3133 964.4336 0.151933 -384.866965 -384.858857 -384.857913 -384.899483 30.018 -1665.688128 -1676.597999 -1686.674539 -1545.709662 8069 gdb_8070 COC1C2CC1(O)C2 3.55823 1.680030 1.424190 1.7307 68.57 -0.2510 0.0849 0.3359 944.4341 0.153323 -384.879764 -384.871963 -384.871019 -384.911817 29.669 -1673.719615 -1684.822132 -1694.898671 -1553.449358 8070 gdb_8071 OCC1C2CC1(O)C2 3.27486 1.822850 1.470550 3.0279 67.89 -0.2525 0.0658 0.3183 907.3308 0.154455 -384.881947 -384.874396 -384.873451 -384.913624 29.618 -1675.089467 -1686.348861 -1696.424773 -1554.583266 8071 gdb_8072 OCC1N2CC1(O)C2 3.66368 1.609740 1.370490 3.1848 64.69 -0.2533 0.0584 0.3117 934.7646 0.142644 -400.908589 -400.901046 -400.900102 -400.940504 28.911 -1543.203391 -1553.578625 -1563.062168 -1429.223911 8072 gdb_8073 CC12CC(C1)C=CC2 3.49020 2.165980 1.716800 0.2122 78.94 -0.2298 0.0251 0.2549 850.9174 0.179287 -311.875552 -311.868658 -311.867714 -311.905859 29.015 -1944.085633 -1957.535661 -1968.798192 -1809.860830 8073 gdb_8074 CC12CC(C1)N=CO2 3.72813 2.318910 1.852110 2.1972 67.35 -0.2459 0.0203 0.2662 769.1234 0.144132 -363.867396 -363.860916 -363.859972 -363.897469 26.421 -1654.030265 -1665.073169 -1674.556712 -1539.150938 8074 gdb_8075 CC12CC(O1)C=CC2 3.66028 2.242970 1.781850 1.6301 71.43 -0.2314 0.0102 0.2416 804.1798 0.154990 -347.799616 -347.792863 -347.791919 -347.829900 27.756 -1760.101877 -1771.862650 -1781.939190 -1638.977579 8075 gdb_8076 OC12CC(C1)C=CC2 3.54361 2.217670 1.749860 1.2584 71.67 -0.2350 0.0197 0.2548 801.6191 0.155735 -347.803636 -347.797014 -347.796070 -347.833719 27.850 -1762.624463 -1774.467440 -1784.543980 -1641.374036 8076 gdb_8077 CC12CC(C1)CC=C2 3.52190 2.135780 1.705000 0.1782 79.27 -0.2294 0.0245 0.2540 858.1035 0.179164 -311.875380 -311.868437 -311.867493 -311.905747 29.106 -1943.977701 -1957.396981 -1968.659513 -1809.790549 8077 gdb_8078 CC12CC(C1)OC=N2 3.78574 2.261570 1.828940 1.8188 67.43 -0.2465 0.0191 0.2656 775.4553 0.144135 -363.865648 -363.859185 -363.858241 -363.895701 26.406 -1652.933380 -1663.986951 -1673.470494 -1538.041502 8078 gdb_8079 CC12CC(CC=C1)O2 3.66215 2.227500 1.775440 1.5644 71.77 -0.2311 0.0106 0.2417 809.5861 0.154958 -347.799646 -347.792881 -347.791937 -347.829934 27.791 -1760.120702 -1771.873945 -1781.950485 -1638.998915 8079 gdb_8080 OC12CC(C1)CC=C2 3.57521 2.181310 1.735570 1.3898 71.69 -0.2327 0.0179 0.2506 808.9814 0.155528 -347.801989 -347.795317 -347.794372 -347.832125 27.985 -1761.590955 -1773.402557 -1783.478469 -1640.373787 8080 gdb_8081 OC12CN(C1)CC=C2 3.68431 2.240940 1.772250 2.0299 68.23 -0.2111 0.0102 0.2213 780.2698 0.143779 -363.827510 -363.820952 -363.820008 -363.857571 27.183 -1629.001441 -1639.995399 -1649.478943 -1514.114584 8081 gdb_8082 CC12CC(C1)CCC2 3.29020 2.037970 1.634540 0.1006 80.89 -0.2716 0.0793 0.3509 911.2146 0.203232 -313.082120 -313.074789 -313.073844 -313.112941 30.522 -2073.366292 -2088.319204 -2100.767100 -1926.093067 8082 gdb_8083 CC12CC(C1)CCO2 3.37564 2.170610 1.724900 1.2498 74.17 -0.2331 0.0826 0.3157 853.2340 0.179007 -349.002302 -348.995205 -348.994261 -349.032932 29.189 -1886.946546 -1900.268562 -1911.531093 -1752.668405 8083 gdb_8084 CC12CC(C1)COC2 3.41443 2.112960 1.697810 1.3655 74.21 -0.2443 0.0833 0.3276 857.7847 0.179197 -349.000338 -348.993223 -348.992279 -349.031061 28.897 -1885.714118 -1899.024839 -1910.287371 -1751.494336 8084 gdb_8085 CC12CC(C1)OCC2 3.47940 2.068830 1.684010 1.4464 73.99 -0.2341 0.0811 0.3152 861.5729 0.179172 -348.999305 -348.992246 -348.991302 -349.029902 29.065 -1885.065901 -1898.411763 -1909.674294 -1750.767053 8085 gdb_8086 CC12CC(C1)OCO2 3.57067 2.212870 1.786020 1.6212 66.96 -0.2412 0.0874 0.3287 803.0027 0.155083 -384.923926 -384.917153 -384.916209 -384.954277 27.633 -1701.431668 -1713.179264 -1723.255803 -1580.093390 8086 gdb_8087 CC12CC(CCC1)O2 3.45176 2.111000 1.702880 1.5880 73.67 -0.2321 0.0838 0.3159 861.0143 0.179170 -349.012508 -349.005392 -349.004448 -349.043184 29.167 -1893.350903 -1906.660996 -1917.923528 -1759.101627 8087 gdb_8088 CC12CC(COC1)O2 3.58949 2.182450 1.767530 1.2981 66.99 -0.2317 0.0925 0.3242 809.0764 0.154975 -384.928284 -384.921369 -384.920425 -384.958864 27.629 -1704.166352 -1715.824842 -1725.901381 -1582.971774 8088 gdb_8089 CC12CN(C1)CCO2 3.47712 2.219080 1.752400 0.3440 70.58 -0.2082 0.0802 0.2883 826.5159 0.167262 -365.027851 -365.020844 -365.019900 -365.058469 28.383 -1754.374602 -1766.863914 -1777.533449 -1626.466305 8089 gdb_8090 OC12CC(C1)CCC2 3.33980 2.082050 1.662270 1.4683 73.54 -0.2502 0.0737 0.3239 861.2122 0.179662 -349.010488 -349.003413 -349.002469 -349.041099 29.390 -1892.083335 -1905.419156 -1916.681687 -1757.793271 8090 gdb_8091 OC12CC(C1)COC2 3.46522 2.158810 1.728250 0.6847 66.90 -0.2460 0.0719 0.3178 808.4402 0.155658 -384.927113 -384.920313 -384.919369 -384.957538 27.714 -1703.431539 -1715.162192 -1725.238732 -1582.139697 8091 gdb_8092 OC12CC(C1)OCC2 3.53348 2.112390 1.714840 1.2833 66.73 -0.2393 0.0748 0.3141 811.7608 0.155594 -384.926828 -384.920025 -384.919081 -384.957219 27.928 -1703.252699 -1714.981469 -1725.058009 -1581.939521 8092 gdb_8093 CC12CC(=O)C1C2O 2.91437 1.986420 1.504530 3.2171 66.01 -0.2369 -0.0059 0.2311 881.3504 0.129078 -383.731839 -383.724117 -383.723173 -383.763584 29.243 -1581.237966 -1590.612951 -1599.503498 -1474.145398 8093 gdb_8094 CC12NC(=O)C1C2O 3.04839 2.066240 1.545550 3.5981 61.97 -0.2453 0.0080 0.2533 846.2003 0.118153 -399.791422 -399.783908 -399.782963 -399.822863 28.362 -1470.022664 -1478.638990 -1486.935914 -1369.116706 8094 gdb_8095 CC12OC(=N)C1C2O 2.93009 2.136680 1.564720 2.9357 63.34 -0.2517 0.0141 0.2658 845.8535 0.117839 -399.769728 -399.762315 -399.761371 -399.801086 28.215 -1456.409483 -1465.089188 -1473.386739 -1355.451443 8095 gdb_8096 CC12OC(=O)C1C2O 2.95203 2.161050 1.563420 4.6562 58.36 -0.2735 0.0016 0.2752 828.1158 0.105585 -419.671037 -419.663669 -419.662725 -419.702448 27.343 -1406.750931 -1414.570321 -1422.274876 -1312.563713 8096 gdb_8097 CC1C2C(=N)OC12C 2.82125 2.124670 1.527800 3.0395 70.63 -0.2546 0.0228 0.2774 895.4827 0.141335 -363.847564 -363.839739 -363.838795 -363.879327 29.626 -1641.585507 -1651.784411 -1661.267954 -1527.766669 8097 gdb_8098 CC1C2C(=O)CC12C 2.76770 1.976410 1.461810 3.5303 73.15 -0.2354 -0.0053 0.2301 934.1030 0.152734 -347.806692 -347.798697 -347.797752 -347.838669 30.477 -1764.542130 -1775.523538 -1785.599450 -1644.480206 8098 gdb_8099 CC1C2C(=O)CC12O 2.83397 1.992880 1.471750 4.1135 66.11 -0.2359 -0.0074 0.2286 888.3792 0.128667 -383.727546 -383.719680 -383.718735 -383.759480 29.578 -1578.544070 -1587.828693 -1596.718613 -1471.570101 8099 gdb_8100 CC1C2C(=O)NC12C 2.87950 2.053280 1.498800 3.9824 69.14 -0.2405 0.0120 0.2526 898.9695 0.141622 -363.867785 -363.859932 -363.858988 -363.899564 29.732 -1654.274366 -1664.455700 -1673.939243 -1540.465569 8100 gdb_8101 CC1C2C(=O)OC12C 2.82611 2.143130 1.532600 4.4049 65.31 -0.2695 0.0047 0.2742 875.8465 0.129298 -383.751442 -383.743782 -383.742838 -383.783123 28.604 -1593.539025 -1602.952915 -1611.843463 -1486.406296 8101 gdb_8102 CC1N2C(=O)CC12C 2.89524 2.087200 1.533870 4.1795 68.81 -0.2402 -0.0057 0.2345 888.0310 0.140856 -363.856737 -363.848802 -363.847857 -363.888647 29.796 -1647.341647 -1657.471525 -1666.954441 -1533.615053 8102 gdb_8103 CN1C2C(=O)CC12C 3.00394 1.974380 1.512890 2.6937 69.84 -0.2275 -0.0178 0.2098 896.2927 0.140584 -363.837514 -363.829586 -363.828642 -363.869486 29.748 -1635.279041 -1645.413312 -1654.896855 -1521.591353 8103 gdb_8104 OC1C2C(=O)CC12O 2.99275 2.009580 1.522230 3.3471 58.50 -0.2419 -0.0114 0.2304 833.5555 0.105082 -419.652073 -419.644497 -419.643553 -419.683775 28.262 -1394.850851 -1402.539718 -1410.244274 -1300.846237 8104 gdb_8105 CC12CC(O)C1C2O 3.26391 1.895240 1.512040 2.6644 67.68 -0.2318 0.0607 0.2925 897.7648 0.153400 -384.909825 -384.901921 -384.900977 -384.941363 30.964 -1692.583163 -1703.621047 -1713.697586 -1571.989739 8105 gdb_8106 CC1C2C(C)CC12C 2.84227 1.829700 1.399410 0.2487 82.62 -0.2379 0.0863 0.3241 1025.4775 0.199791 -313.052401 -313.043567 -313.042623 -313.084878 34.170 -2054.717352 -2068.727118 -2081.175642 -1908.483282 8106 gdb_8107 CC1C2C(C)CC12O 2.86505 1.866200 1.414850 1.2083 74.94 -0.2418 0.0791 0.3210 975.0763 0.176043 -348.975003 -348.966395 -348.965450 -349.007296 33.124 -1869.816178 -1882.190028 -1893.451932 -1736.581584 8107 gdb_8108 CC1C2C(C)OC12C 2.87824 1.969020 1.479190 1.4380 75.53 -0.2265 0.0877 0.3142 961.9285 0.175608 -348.977321 -348.968748 -348.967804 -349.009580 32.713 -1871.270744 -1883.666556 -1894.929088 -1738.014815 8108 gdb_8109 CC1C2C(O)CC12C 2.95445 1.878390 1.444190 1.4487 75.50 -0.2420 0.0740 0.3160 962.9712 0.176358 -348.980547 -348.972008 -348.971064 -349.012796 32.837 -1873.295088 -1885.712236 -1896.974767 -1740.032884 8109 gdb_8110 CC1C2C(O)CC12O 2.98068 1.919950 1.462220 1.4280 67.87 -0.2408 0.0701 0.3109 912.1478 0.152605 -384.902748 -384.894447 -384.893502 -384.934803 31.773 -1688.142282 -1698.931044 -1709.006956 -1567.873280 8110 gdb_8111 CC1C2N(C)CC12O 2.90701 1.946870 1.451660 2.0402 72.13 -0.1958 0.0750 0.2708 940.6711 0.163979 -365.005289 -364.996720 -364.995776 -365.037626 32.315 -1740.216744 -1751.725886 -1762.395422 -1613.387135 8111 gdb_8112 CC1CC2(C)C(O)C12 3.06328 1.845950 1.451670 1.5996 75.33 -0.2364 0.0757 0.3121 965.9186 0.176337 -348.979917 -348.971412 -348.970468 -349.012030 32.836 -1872.899757 -1885.338240 -1896.600772 -1739.552212 8112 gdb_8113 CC1CC2(O)C(O)C12 3.07633 1.886260 1.465990 1.9597 67.73 -0.2357 0.0647 0.3004 916.0931 0.152422 -384.901452 -384.893111 -384.892167 -384.933476 31.874 -1687.329030 -1698.092692 -1708.169232 -1567.040575 8113 gdb_8114 CC1OC2(C)C(O)C12 3.10074 1.979030 1.541060 1.7643 67.84 -0.2293 0.0759 0.3052 901.8545 0.152498 -384.903606 -384.895543 -384.894599 -384.935359 31.016 -1688.680685 -1699.618794 -1709.695334 -1568.222175 8114 gdb_8115 CN1C2C(O)CC12C 3.16880 1.891260 1.489420 2.1942 72.28 -0.2256 0.0695 0.2952 926.9373 0.164254 -365.014985 -365.006523 -365.005578 -365.047244 32.101 -1746.301071 -1757.877357 -1768.546265 -1619.422516 8115 gdb_8116 CN1CC2(O)C(O)C12 3.12334 1.967160 1.509980 1.8375 64.81 -0.1971 0.0624 0.2595 880.8602 0.140739 -400.931166 -400.923043 -400.922099 -400.963000 30.802 -1557.370661 -1567.381940 -1576.865484 -1443.340353 8116 gdb_8117 OC1C2C(O)CC12O 3.28098 1.941030 1.529630 1.9680 60.02 -0.2301 0.0565 0.2866 847.2700 0.129628 -420.831717 -420.824028 -420.823084 -420.863113 29.899 -1507.236457 -1516.631522 -1525.522070 -1399.668865 8117 gdb_8118 CC12CC(=O)CC1N2 4.10240 1.701320 1.415610 1.7890 67.91 -0.2473 -0.0247 0.2226 906.6333 0.142511 -363.878552 -363.871268 -363.870324 -363.909955 28.193 -1661.030756 -1671.569142 -1681.052685 -1546.986015 8118 gdb_8119 CC12CC(=O)CC1O2 4.23422 1.716810 1.419170 3.1729 64.27 -0.2464 -0.0193 0.2271 890.1221 0.129592 -383.764377 -383.757137 -383.756193 -383.795825 27.624 -1601.655854 -1611.333298 -1620.223845 -1494.376915 8119 gdb_8120 CC12CC1CC(=N)O2 3.90295 1.851130 1.503550 3.1311 69.39 -0.2446 0.0276 0.2722 881.6240 0.142866 -363.878529 -363.871340 -363.870396 -363.909746 28.061 -1661.016323 -1671.614323 -1681.097866 -1546.854866 8120 gdb_8121 CC12CC1CC(=O)C2 3.97899 1.685030 1.416180 2.8666 71.39 -0.2387 -0.0153 0.2234 927.0691 0.153857 -347.834530 -347.827105 -347.826160 -347.866012 29.049 -1782.010726 -1793.349813 -1803.425725 -1661.638184 8121 gdb_8122 CC12CC1CC(=O)N2 3.97430 1.766690 1.457890 3.7944 68.48 -0.2345 0.0300 0.2645 894.5069 0.143363 -363.904080 -363.896863 -363.895919 -363.935212 28.337 -1677.049805 -1687.630235 -1697.113778 -1562.835010 8122 gdb_8123 CC12CC1CC(=O)O2 3.92426 1.856920 1.505110 4.2237 64.43 -0.2665 0.0118 0.2783 862.8277 0.130696 -383.781375 -383.774362 -383.773418 -383.812412 27.100 -1612.322252 -1622.142140 -1631.032688 -1504.785407 8123 gdb_8124 CC12CC1NC(=O)C2 4.23031 1.701490 1.428440 3.6990 68.25 -0.2361 0.0286 0.2647 902.4182 0.143405 -363.902200 -363.894988 -363.894044 -363.933342 28.272 -1675.870089 -1686.453655 -1695.937199 -1561.661568 8124 gdb_8125 CC12CC1NC(=O)N2 4.24074 1.796000 1.495500 4.0064 64.51 -0.2320 0.0525 0.2845 862.0659 0.132075 -379.960231 -379.953104 -379.952160 -379.991123 27.968 -1563.680892 -1573.428617 -1582.319164 -1455.692868 8125 gdb_8126 CC12CC1NC(=O)O2 4.19039 1.880200 1.536730 4.7706 60.91 -0.2512 0.0477 0.2989 833.4568 0.119484 -399.838777 -399.831861 -399.830917 -399.869612 26.660 -1499.738352 -1508.729929 -1517.027480 -1398.452125 8126 gdb_8127 CC12CC1OC(=N)C2 4.28194 1.728310 1.448150 3.0745 69.20 -0.2455 0.0262 0.2718 899.4430 0.142977 -363.874716 -363.867540 -363.866596 -363.905940 27.976 -1658.623631 -1669.229788 -1678.713332 -1544.466566 8127 gdb_8128 CC12CC1OC(=N)O2 4.23499 1.903640 1.546190 4.1985 62.28 -0.2453 0.0540 0.2993 834.1775 0.118846 -399.804629 -399.797748 -399.796804 -399.835550 26.442 -1478.310175 -1487.323714 -1495.621266 -1377.077913 8128 gdb_8129 CC12CC1OC(=O)C2 4.30004 1.730350 1.448140 4.3188 64.13 -0.2680 0.0103 0.2783 880.7075 0.130873 -383.777400 -383.770420 -383.769476 -383.808412 26.984 -1609.827904 -1619.668500 -1628.559047 -1502.275371 8129 gdb_8130 CC12CC1OC(=O)N2 4.32360 1.819980 1.506510 4.9735 60.84 -0.2506 0.0481 0.2988 843.8218 0.119473 -399.836647 -399.829702 -399.828758 -399.867529 26.704 -1498.401758 -1507.375137 -1515.672688 -1397.145023 8130 gdb_8131 CC12CC1OC(=O)O2 4.26186 1.910490 1.551760 5.1135 57.25 -0.2798 0.0384 0.3182 814.4053 0.107011 -419.713251 -419.706602 -419.705658 -419.743968 25.213 -1433.240596 -1441.511165 -1449.215720 -1338.617887 8131 gdb_8132 CC12CN1CC(=O)C2 4.10049 1.729500 1.447610 2.1018 67.90 -0.2287 -0.0239 0.2048 896.2578 0.141945 -363.870935 -363.863621 -363.862677 -363.902373 28.259 -1656.251020 -1666.770581 -1676.254124 -1542.228242 8132 gdb_8133 OC12CC1CC(=O)C2 4.08264 1.702890 1.433840 2.4195 64.05 -0.2415 -0.0190 0.2225 877.8602 0.130184 -383.756860 -383.749744 -383.748799 -383.788031 27.918 -1596.938869 -1606.694124 -1615.584044 -1489.486110 8133 gdb_8134 OC12CC1NC(=O)C2 4.36075 1.718940 1.445550 3.4726 61.08 -0.2413 0.0244 0.2657 853.7791 0.119644 -399.823936 -399.817022 -399.816078 -399.854775 27.178 -1490.425491 -1499.418323 -1507.715874 -1389.141774 8134 gdb_8135 OC12CC1OC(=N)C2 4.40734 1.747970 1.465670 2.9756 61.94 -0.2485 0.0221 0.2705 850.6267 0.119194 -399.795842 -399.788970 -399.788026 -399.826750 26.870 -1472.796253 -1481.815440 -1490.112992 -1371.555834 8135 gdb_8136 OC12CC1OC(=O)C2 4.42864 1.749720 1.465990 4.3616 56.98 -0.2641 0.0059 0.2700 832.0746 0.107045 -419.698333 -419.691651 -419.690706 -419.729050 25.894 -1423.879417 -1432.129278 -1439.833206 -1329.256707 8136 gdb_8137 CC12CC1OC(N)=N2 4.32045 1.809790 1.492820 1.4319 65.54 -0.2166 0.0548 0.2714 869.4555 0.131470 -379.933233 -379.926030 -379.925086 -379.964120 28.326 -1546.739404 -1556.439438 -1565.329986 -1438.748243 8137 gdb_8138 CC1=CC2(C)CC2C1 3.95174 1.612550 1.350660 0.2425 81.41 -0.2145 0.0294 0.2439 1008.7128 0.177271 -311.883322 -311.875361 -311.874417 -311.914963 31.324 -1948.961378 -1961.741854 -1973.004385 -1815.573672 8138 gdb_8139 CC1=CC2(C)NC2C1 4.10240 1.625630 1.350540 1.4392 77.83 -0.2202 0.0241 0.2443 988.8246 0.165738 -327.924293 -327.916455 -327.915510 -327.955872 30.581 -1826.066878 -1838.035357 -1848.704265 -1699.017641 8139 gdb_8140 CC1=CC2(C)OC2C1 4.21344 1.634890 1.351790 1.9500 73.72 -0.2315 0.0113 0.2428 971.3151 0.152871 -347.810504 -347.802719 -347.801775 -347.842095 29.962 -1766.934195 -1778.047379 -1788.123919 -1646.630052 8140 gdb_8141 CC1=CC2(O)CC2C1 4.08304 1.623920 1.362610 1.3185 73.74 -0.2190 0.0252 0.2442 960.3969 0.153469 -347.805201 -347.797484 -347.796540 -347.836630 30.278 -1763.606514 -1774.762369 -1784.838909 -1643.200715 8141 gdb_8142 CC1=NC2(C)CC2O1 4.25215 1.770370 1.466190 0.9865 68.99 -0.2358 0.0251 0.2609 907.5263 0.141825 -363.878054 -363.870469 -363.869525 -363.909562 28.805 -1660.718256 -1671.067762 -1680.551306 -1546.739404 8142 gdb_8143 CC12CC1N=C(N)O2 4.19736 1.859200 1.509100 1.7378 65.45 -0.2150 0.0552 0.2701 861.9506 0.131497 -379.934591 -379.927382 -379.926438 -379.965498 28.282 -1547.591561 -1557.287830 -1566.178378 -1439.612950 8143 gdb_8144 CC1=CC2CC2(C)C1 4.09480 1.597400 1.344580 0.2877 81.12 -0.2139 0.0291 0.2431 1007.1740 0.177264 -311.883230 -311.875302 -311.874357 -311.914840 31.262 -1948.903647 -1961.704831 -1972.966735 -1815.496489 8144 gdb_8145 CC1=CC2CC2(O)C1 4.22318 1.609780 1.353320 1.4421 73.77 -0.2150 0.0238 0.2388 958.9196 0.153575 -347.805977 -347.798378 -347.797434 -347.837254 30.120 -1764.093461 -1775.323362 -1785.399902 -1643.592281 8145 gdb_8146 CC1=CC2NC2(C)C1 4.23941 1.605500 1.349340 1.4597 77.58 -0.2185 0.0223 0.2409 987.3290 0.165771 -327.924162 -327.916353 -327.915409 -327.955710 30.524 -1825.984674 -1837.971351 -1848.640886 -1698.915984 8146 gdb_8147 CC1=CC2OC2(C)C1 4.35773 1.612530 1.350790 1.9818 73.36 -0.2318 0.0093 0.2411 970.1667 0.152876 -347.810220 -347.802442 -347.801497 -347.841811 29.948 -1766.755982 -1777.873559 -1787.949471 -1646.451839 8147 gdb_8148 CC1=NC2CC2(C)O1 4.14514 1.815860 1.481940 1.4321 68.90 -0.2348 0.0256 0.2604 899.4868 0.141874 -363.879497 -363.871927 -363.870983 -363.910983 28.752 -1661.623752 -1671.982670 -1681.466214 -1547.631094 8148 gdb_8149 CC12CC(O)CC1N2 3.68102 1.755020 1.594550 2.6454 70.67 -0.2280 0.0680 0.2961 898.8208 0.167082 -365.058859 -365.051309 -365.050364 -365.090058 30.065 -1773.832401 -1785.980975 -1796.649883 -1646.288687 8149 gdb_8150 CC12CC(O)CC1O2 3.78527 1.750910 1.560390 2.6733 67.25 -0.2419 0.0778 0.3197 893.8528 0.153396 -384.939491 -384.931730 -384.930786 -384.971118 29.905 -1711.198845 -1722.326462 -1732.403002 -1590.661269 8150 gdb_8151 CC12CC1CC(O)C2 3.59800 1.714140 1.563980 1.3978 74.37 -0.2522 0.0747 0.3269 927.6928 0.178080 -349.011784 -349.004010 -349.003065 -349.043160 31.117 -1892.896586 -1905.793779 -1917.055683 -1759.086567 8151 gdb_8152 CC12CN1CC(O)C2 3.72941 1.751960 1.589400 1.3598 70.83 -0.2195 0.0711 0.2905 899.1962 0.166264 -365.050080 -365.042415 -365.041471 -365.081408 30.313 -1768.323500 -1780.399910 -1791.069446 -1640.860734 8152 gdb_8153 CC1CC2(C)CC2O1 3.97466 1.626190 1.383760 1.4617 74.78 -0.2311 0.0894 0.3205 987.4731 0.177041 -349.005244 -348.997262 -348.996318 -349.037166 31.136 -1888.792677 -1901.559348 -1912.821880 -1755.325278 8153 gdb_8154 CC1CC2(O)CC2O1 4.09481 1.639800 1.398400 1.9837 67.62 -0.2344 0.0769 0.3113 938.6745 0.153286 -384.927392 -384.919697 -384.918753 -384.959055 30.050 -1703.606614 -1714.775647 -1724.852186 -1583.091628 8154 gdb_8155 CC1CC2CC2(C)C1 3.70421 1.565370 1.320740 0.2647 81.51 -0.2495 0.0820 0.3315 1049.5544 0.201234 -313.082578 -313.074355 -313.073411 -313.114711 32.571 -2073.653691 -2088.046865 -2100.495389 -1927.203758 8155 gdb_8156 CC1CC2CC2(C)O1 3.68034 1.723830 1.433220 1.2753 74.85 -0.2288 0.0850 0.3137 969.7094 0.176963 -349.008651 -349.000656 -348.999712 -349.040589 31.217 -1890.930601 -1903.689114 -1914.951645 -1757.473241 8156 gdb_8157 CC1CC2CC2(O)C1 3.82864 1.573160 1.327310 1.5508 74.06 -0.2368 0.0758 0.3126 1001.7681 0.177574 -349.005371 -348.997466 -348.996521 -349.037212 31.414 -1888.872371 -1901.687360 -1912.949264 -1755.354144 8157 gdb_8158 CC1CC2OC2(C)C1 3.69246 1.720230 1.547420 1.8372 74.02 -0.2503 0.0884 0.3387 940.0490 0.177341 -349.017463 -349.009562 -349.008618 -349.049082 30.984 -1896.460210 -1909.277709 -1920.540240 -1762.802675 8158 gdb_8159 CC1OC2CC2(C)O1 3.95338 1.784500 1.486650 1.0740 67.83 -0.2391 0.0940 0.3331 914.2321 0.152628 -384.932800 -384.925030 -384.924086 -384.964489 29.815 -1707.000183 -1718.122152 -1728.198692 -1586.501512 8159 gdb_8160 OC1CC2CC2(O)C1 3.65158 1.740620 1.585430 2.6708 66.96 -0.2372 0.0688 0.3060 877.1437 0.154388 -384.934390 -384.926937 -384.925992 -384.965465 29.956 -1707.997922 -1719.318812 -1729.394724 -1587.113961 8160 gdb_8161 CC12CC(C1)CC2=O 2.80874 2.551150 1.713280 2.8971 71.42 -0.2305 -0.0030 0.2275 823.4450 0.154902 -347.824650 -347.817601 -347.816657 -347.855543 28.020 -1775.810937 -1787.385968 -1797.462507 -1655.068793 8161 gdb_8162 CC12CC(C1)NC2=O 2.83774 2.637160 1.750810 3.5197 67.84 -0.2364 0.0225 0.2590 796.3468 0.143809 -363.881979 -363.875063 -363.874119 -363.912671 27.497 -1663.181229 -1673.950539 -1683.434082 -1548.690329 8162 gdb_8163 CC12CC(C1)OC2=N 2.83336 2.683720 1.766260 2.8154 69.05 -0.2545 0.0329 0.2875 794.5103 0.143791 -363.864396 -363.857629 -363.856685 -363.894944 27.072 -1652.147738 -1663.010547 -1672.494090 -1537.566477 8163 gdb_8164 CC12CC(C1)OC2=O 2.84573 2.698790 1.778520 4.2258 63.86 -0.2602 0.0146 0.2748 776.6582 0.131618 -383.765782 -383.759124 -383.758180 -383.796333 26.118 -1602.537504 -1612.580158 -1621.470706 -1494.695690 8164 gdb_8165 CC12CC(CC1=O)O2 2.83132 2.673610 1.755450 2.6614 64.13 -0.2295 -0.0164 0.2131 783.1557 0.130360 -383.742999 -383.736056 -383.735112 -383.773909 26.901 -1588.240967 -1598.104781 -1606.995328 -1480.624428 8165 gdb_8166 CC12CN(C1)CC2=O 2.89544 2.572650 1.726960 1.9328 67.57 -0.2170 -0.0115 0.2055 800.7733 0.143336 -363.849141 -363.842209 -363.841265 -363.880005 27.127 -1642.575089 -1653.334358 -1662.817901 -1528.192120 8166 gdb_8167 NC12CC(C1)OC2=O 2.86770 2.738000 1.800970 3.0852 60.16 -0.2410 0.0126 0.2537 750.8797 0.120582 -399.810147 -399.803395 -399.802451 -399.841526 25.739 -1481.772770 -1490.867258 -1499.164809 -1380.827907 8167 gdb_8168 OC12CC(C1)CC2=O 2.97746 2.568540 1.768490 2.5779 64.32 -0.2476 -0.0167 0.2309 770.8704 0.131851 -383.753585 -383.747124 -383.746180 -383.783821 26.296 -1594.883777 -1605.050050 -1613.940598 -1486.844297 8168 gdb_8169 OC12CC(C1)NC2=O 3.01869 2.648260 1.807250 3.3535 60.69 -0.2512 0.0132 0.2645 744.3248 0.120644 -399.810811 -399.804439 -399.803495 -399.840879 25.897 -1482.189436 -1491.522377 -1499.819929 -1380.421909 8169 gdb_8170 OC12CC(C1)OC2=N 3.01058 2.693110 1.821970 2.1344 61.88 -0.2638 0.0232 0.2871 742.8111 0.120503 -399.792779 -399.786514 -399.785570 -399.822793 25.542 -1470.874193 -1480.274278 -1488.571830 -1369.072781 8170 gdb_8171 OC12CC(C1)OC2=O 3.00868 2.718040 1.833550 3.0960 56.78 -0.2745 0.0041 0.2786 725.6118 0.108434 -419.692536 -419.686385 -419.685440 -419.722526 24.544 -1420.241747 -1428.824815 -1436.528743 -1325.162839 8171 gdb_8172 OC12CN(C1)CC2=O 3.08082 2.584930 1.784690 0.9879 60.74 -0.2315 -0.0255 0.2060 748.0984 0.120294 -399.777917 -399.771611 -399.770667 -399.808048 25.350 -1461.548155 -1470.922512 -1479.220063 -1359.820161 8172 gdb_8173 CC1=CC2CC1(C)C2 2.83692 2.369030 1.639170 0.3836 80.10 -0.2104 0.0262 0.2366 885.5336 0.177419 -311.851560 -311.843903 -311.842959 -311.882829 30.665 -1929.030437 -1942.001676 -1953.264207 -1795.409298 8173 gdb_8174 CC1=CC2CC1(C)O2 2.93986 2.421050 1.674190 1.8515 72.31 -0.2218 0.0124 0.2342 844.8245 0.153163 -347.771659 -347.764165 -347.763221 -347.802865 29.417 -1742.558608 -1753.854397 -1763.930937 -1622.012874 8174 gdb_8175 CC1=CC2CC1(O)C2 2.93710 2.397140 1.677550 1.3114 72.77 -0.2167 0.0211 0.2378 838.0583 0.153844 -347.778183 -347.770741 -347.769797 -347.809322 29.530 -1746.652476 -1757.980896 -1768.057436 -1626.064699 8175 gdb_8176 CC12CC(C1)CC2O 2.66006 2.498610 1.709860 1.2304 74.31 -0.2577 0.0793 0.3370 856.7096 0.178461 -349.001871 -348.994377 -348.993433 -349.032915 30.394 -1886.676090 -1899.748985 -1911.011516 -1752.657737 8176 gdb_8177 CC12CC(CC1O)O2 2.69418 2.582980 1.757130 1.6836 66.83 -0.2402 0.0719 0.3122 815.5816 0.154063 -384.925167 -384.917766 -384.916822 -384.956251 29.256 -1702.210406 -1713.563927 -1723.640466 -1581.332093 8177 gdb_8178 CC1CC2CC1(C)C2 2.59630 2.417560 1.653470 0.0976 81.22 -0.2822 0.0842 0.3664 910.7184 0.202038 -313.075299 -313.067609 -313.066665 -313.106459 31.573 -2069.086053 -2083.813689 -2096.262213 -1922.025554 8178 gdb_8179 CC1CC2CC1(C)O2 2.66949 2.466170 1.696690 1.5814 73.69 -0.2376 0.0846 0.3223 869.4833 0.177662 -348.999745 -348.992122 -348.991178 -349.031002 30.440 -1885.342005 -1898.333952 -1909.596483 -1751.457313 8179 gdb_8180 CC1CC2CC1(O)C2 2.70728 2.434770 1.695350 1.2681 73.85 -0.2535 0.0757 0.3292 861.2897 0.178735 -349.002872 -348.995508 -348.994564 -349.033744 30.287 -1887.304226 -1900.458697 -1911.721229 -1753.177942 8180 gdb_8181 CC1CN2CC1(O)C2 2.78231 2.458660 1.709620 0.9172 70.01 -0.2243 0.0651 0.2894 838.1416 0.167180 -365.029229 -365.021999 -365.021054 -365.060035 29.385 -1755.239309 -1767.588687 -1778.257595 -1627.448984 8181 gdb_8182 CC1OC2CC1(C)C2 2.63548 2.538200 1.710040 1.6183 74.21 -0.2337 0.0842 0.3180 863.1357 0.177741 -348.996208 -348.988701 -348.987756 -349.027273 30.296 -1883.122506 -1896.187243 -1907.449147 -1749.117332 8182 gdb_8183 CC1OC2CC1(O)C2 2.72185 2.562410 1.748200 1.2472 66.94 -0.2396 0.0630 0.3026 815.9125 0.154067 -384.920762 -384.913473 -384.912529 -384.951691 29.174 -1699.446229 -1710.870031 -1720.946570 -1578.470652 8183 gdb_8184 OC1CC2CC1(O)C2 2.77829 2.512880 1.750810 2.2124 66.82 -0.2481 0.0678 0.3159 807.8290 0.155247 -384.929959 -384.922888 -384.921944 -384.960619 28.962 -1705.217429 -1716.778028 -1726.854567 -1584.073052 8184 gdb_8185 OC1CN2CC1(O)C2 2.82999 2.556520 1.765370 2.1784 62.92 -0.2287 0.0573 0.2861 784.8612 0.143843 -400.956396 -400.949518 -400.948574 -400.986907 27.946 -1573.202714 -1583.995241 -1593.478784 -1458.342211 8185 gdb_8186 CC1(C)C2CCC12C 2.56707 2.144070 1.574300 0.2159 82.46 -0.2378 0.0877 0.3255 961.0775 0.199357 -313.053683 -313.044880 -313.043936 -313.085933 34.458 -2055.521819 -2069.551037 -2081.999561 -1909.145304 8186 gdb_8187 CC1(C)C2CCC12O 2.66566 2.173690 1.609910 1.3113 75.15 -0.2268 0.0750 0.3017 911.1867 0.175920 -348.979411 -348.970972 -348.970027 -349.011269 33.178 -1872.582237 -1885.062136 -1896.324040 -1739.074678 8187 gdb_8188 CC1(C)C2COC12C 2.69688 2.170390 1.629630 1.5557 75.30 -0.2247 0.0843 0.3090 912.0752 0.175524 -348.974807 -348.966287 -348.965343 -349.006846 32.825 -1869.693186 -1882.122257 -1893.384788 -1736.299205 8188 gdb_8189 CC1(C)C2OCC12C 2.60479 2.218490 1.589900 1.7953 75.04 -0.2253 0.0780 0.3033 919.0849 0.175510 -348.969812 -348.961227 -348.960283 -349.002028 32.792 -1866.558778 -1878.947061 -1890.209593 -1733.275867 8189 gdb_8190 CC1(C)C2OCC12O 2.70483 2.244650 1.626360 1.2204 67.84 -0.2228 0.0609 0.2836 869.5860 0.151828 -384.893086 -384.884856 -384.883912 -384.924871 31.618 -1682.079290 -1692.912605 -1702.989145 -1561.640860 8190 gdb_8191 CC1(O)C2CCC12C 2.62429 2.194620 1.603090 1.1715 75.33 -0.2355 0.0748 0.3103 913.6650 0.175742 -348.980097 -348.971577 -348.970632 -349.012048 33.315 -1873.012709 -1885.441779 -1896.703683 -1739.563507 8191 gdb_8192 CC1(O)C2CCC12O 2.73761 2.223900 1.635930 2.2182 67.83 -0.2167 0.0631 0.2799 864.2109 0.152339 -384.906869 -384.898786 -384.897842 -384.938398 31.837 -1690.728247 -1701.653806 -1711.730345 -1570.129174 8192 gdb_8193 CC1(O)C2COC12C 2.74545 2.227720 1.658310 2.1411 68.23 -0.2274 0.0705 0.2979 865.3664 0.151558 -384.899684 -384.891351 -384.890407 -384.931572 31.847 -1686.219594 -1696.988276 -1707.064816 -1565.845798 8193 gdb_8194 CC1(O)C2OCC12C 2.66332 2.275060 1.616510 0.7674 67.91 -0.2211 0.0682 0.2893 872.0833 0.151672 -384.894921 -384.886597 -384.885653 -384.926839 31.748 -1683.230769 -1694.005099 -1704.081638 -1562.875798 8194 gdb_8195 CC1(O)C2OCC12O 2.77512 2.302470 1.649900 2.0083 60.47 -0.2196 0.0523 0.2719 823.2167 0.128249 -420.818264 -420.810382 -420.809438 -420.849703 30.347 -1498.794579 -1508.068534 -1516.959082 -1391.253969 8195 gdb_8196 CC12CC1(C)C=CC2 2.66394 2.413900 1.633940 0.2216 79.83 -0.2208 0.0256 0.2464 892.0496 0.177113 -311.879573 -311.871661 -311.870717 -311.910983 31.471 -1946.608847 -1959.420070 -1970.682602 -1813.076186 8196 gdb_8197 CC12CC1(C)N=CO2 2.69848 2.648800 1.736750 1.6802 67.76 -0.2399 0.0200 0.2599 816.0921 0.141964 -363.873151 -363.865667 -363.864723 -363.904341 28.801 -1657.641580 -1668.054464 -1677.538007 -1543.463180 8197 gdb_8198 CC12CC1(O)C=CC2 2.77402 2.434350 1.675730 1.2434 72.42 -0.2246 0.0211 0.2458 842.7106 0.153436 -347.802579 -347.794924 -347.793979 -347.833760 30.337 -1761.961186 -1773.155946 -1783.231858 -1641.399764 8198 gdb_8199 CC12CC1(O)CC=C2 2.77411 2.435730 1.677890 1.2597 72.71 -0.2239 0.0220 0.2460 842.6459 0.153420 -347.803250 -347.795581 -347.794636 -347.834454 30.361 -1762.382244 -1773.568220 -1783.644132 -1641.835255 8199 gdb_8200 CC12CC=CC1(C)N2 2.72361 2.466390 1.628930 1.6539 76.25 -0.2211 0.0206 0.2417 872.9502 0.165630 -327.921832 -327.914059 -327.913115 -327.953140 30.728 -1824.522578 -1836.531845 -1847.201381 -1697.303286 8200 gdb_8201 CC12CC=CC1(C)O2 2.76857 2.512620 1.622520 1.7764 72.23 -0.2391 0.0084 0.2474 857.9517 0.152628 -347.810070 -347.802287 -347.801343 -347.841490 30.251 -1766.661856 -1777.776295 -1787.852835 -1646.250409 8201 gdb_8202 OC12CC1(O)C=CC2 2.91453 2.452530 1.740150 1.9832 64.94 -0.2295 0.0140 0.2435 789.3964 0.129879 -383.725155 -383.717878 -383.716934 -383.755941 29.022 -1577.043696 -1586.697922 -1595.588470 -1469.349347 8202 gdb_8203 CC12CC1(C)CCC2 2.59475 2.264760 1.558610 0.1388 81.66 -0.2464 0.0848 0.3312 947.1678 0.201268 -313.089395 -313.081193 -313.080249 -313.121054 32.866 -2077.931420 -2092.337772 -2104.786295 -1931.184048 8203 gdb_8204 CC12CC1(C)COC2 2.66460 2.324830 1.603610 1.6522 74.64 -0.2462 0.0830 0.3292 897.9451 0.177345 -349.009195 -349.001193 -349.000248 -349.040791 31.201 -1891.271965 -1904.026086 -1915.287990 -1757.599998 8204 gdb_8205 CC12CC1(C)OCC2 2.63045 2.380980 1.623150 1.3176 74.46 -0.2208 0.0845 0.3054 895.8697 0.176994 -349.008053 -348.999996 -348.999052 -349.039714 31.511 -1890.555350 -1903.274958 -1914.537489 -1756.924171 8205 gdb_8206 CC12CC1(C)OCO2 2.62625 2.540230 1.689950 1.1552 67.32 -0.2227 0.0858 0.3085 846.5986 0.152794 -384.929433 -384.921599 -384.920654 -384.960952 30.073 -1704.887360 -1715.969169 -1726.045081 -1584.282012 8206 gdb_8207 CC12CC1(O)CCC2 2.70307 2.281870 1.599140 1.2031 74.41 -0.2476 0.0801 0.3277 896.5637 0.177717 -349.013657 -349.005739 -349.004795 -349.045059 31.692 -1894.071911 -1906.878742 -1918.141273 -1760.278207 8207 gdb_8208 CC12CC1(O)CCO2 2.71938 2.411140 1.662980 2.1437 67.34 -0.2226 0.0748 0.2974 846.5230 0.153356 -384.930845 -384.923088 -384.922144 -384.962224 30.352 -1705.773402 -1716.903530 -1726.980069 -1585.080204 8208 gdb_8209 CC12CC1(O)COC2 2.77616 2.339100 1.644180 1.4744 67.43 -0.2502 0.0700 0.3202 848.4909 0.153718 -384.931538 -384.923797 -384.922853 -384.962916 30.060 -1706.208266 -1717.348433 -1727.424973 -1585.514440 8209 gdb_8210 CC12CCCC1(C)O2 2.69402 2.366380 1.556760 1.7564 74.37 -0.2459 0.0874 0.3333 910.1000 0.176735 -349.024781 -349.016620 -349.015676 -349.056604 31.699 -1901.052321 -1913.706667 -1924.969199 -1767.522798 8210 gdb_8211 CC12COCC1(C)N2 2.71560 2.372480 1.594560 3.0855 71.44 -0.2302 0.0711 0.3013 880.7949 0.165652 -365.051274 -365.043277 -365.042332 -365.083017 30.559 -1769.072745 -1780.940823 -1791.609731 -1641.870396 8211 gdb_8212 CC12COCC1(C)O2 2.75715 2.417570 1.589420 2.5495 67.52 -0.2486 0.0812 0.3298 865.7479 0.152621 -384.939056 -384.931046 -384.930102 -384.970927 30.059 -1710.925879 -1721.897246 -1731.973786 -1590.541415 8212 gdb_8213 OC12CC1(O)CCC2 2.83210 2.300180 1.653180 2.2767 66.80 -0.2315 0.0654 0.2970 843.1153 0.154112 -384.937000 -384.929434 -384.928490 -384.968063 30.410 -1709.635720 -1720.885702 -1730.962241 -1588.744229 8213 gdb_8214 OC12CC1(O)COC2 2.92011 2.352220 1.703120 2.4610 59.97 -0.2444 0.0531 0.2975 795.2071 0.130166 -420.852637 -420.845284 -420.844340 -420.883605 28.746 -1520.363946 -1529.969853 -1538.860401 -1412.527779 8214 gdb_8215 CC(=N)OC1CCC1 5.11297 1.179360 1.050410 1.1815 73.37 -0.2540 0.0345 0.2885 1178.0327 0.165326 -365.068455 -365.059972 -365.059028 -365.102039 30.817 -1779.853977 -1791.417086 -1802.086621 -1653.806872 8215 gdb_8216 CC(=N)OC1COC1 5.19154 1.214980 1.079340 2.8654 65.67 -0.2463 0.0237 0.2699 1110.0009 0.141400 -400.984655 -400.976294 -400.975350 -401.018568 29.020 -1590.935490 -1600.797422 -1610.280965 -1478.209774 8216 gdb_8217 CC(=O)CC1CCC1 5.05653 1.066500 0.968450 2.4479 75.55 -0.2410 -0.0078 0.2332 1267.6588 0.175663 -349.021331 -349.012376 -349.011432 -349.056096 32.009 -1898.887415 -1911.043519 -1922.306051 -1767.204023 8217 gdb_8218 CC(=O)CC1CCO1 4.40567 1.235710 1.088200 3.3724 68.78 -0.2379 -0.0094 0.2284 1121.7722 0.152359 -384.943483 -384.934869 -384.933924 -384.977853 30.080 -1713.703861 -1724.296213 -1734.372125 -1594.887542 8218 gdb_8219 CC(=O)CC1COC1 5.24399 1.103130 0.985640 3.4138 67.90 -0.2417 -0.0174 0.2243 1197.6340 0.151845 -384.939600 -384.930761 -384.929816 -384.974755 30.187 -1711.267244 -1721.718406 -1731.794318 -1592.943519 8219 gdb_8220 CC(=O)CN1CCC1 4.68319 1.117110 1.079510 2.9414 72.70 -0.2233 -0.0098 0.2135 1172.3197 0.164135 -365.054840 -365.046094 -365.045149 -365.089175 30.920 -1771.310442 -1782.708516 -1793.377424 -1645.734596 8220 gdb_8221 CC(=O)NC1CCC1 5.28844 1.019430 0.994650 3.4405 74.23 -0.2409 0.0357 0.2767 1261.7317 0.165282 -365.093279 -365.084393 -365.083449 -365.129199 31.344 -1795.431261 -1806.741483 -1817.411019 -1670.850017 8221 gdb_8222 CC(=O)NC1COC1 5.51475 1.019320 0.990370 3.0312 66.43 -0.2494 0.0251 0.2745 1214.5181 0.141328 -401.009452 -401.000712 -400.999767 -401.045275 29.592 -1606.495831 -1616.119937 -1625.602853 -1494.968656 8222 gdb_8223 CC(=O)OC1CCC1 5.25471 1.168560 1.052830 1.8377 68.98 -0.2649 0.0183 0.2832 1162.4577 0.152727 -384.973422 -384.964856 -384.963912 -385.007973 30.014 -1732.490853 -1743.113325 -1753.189865 -1613.788113 8223 gdb_8224 CC(=O)OC1COC1 5.33299 1.210280 1.082640 2.1931 61.31 -0.2544 0.0064 0.2608 1092.2092 0.128855 -420.888564 -420.880156 -420.879212 -420.923225 28.196 -1542.908462 -1551.852347 -1560.742895 -1437.389686 8224 gdb_8225 C1CC(C1)CC(=O)N 4.96505 1.067490 1.009030 3.3329 71.97 -0.2429 0.0350 0.2780 1217.5767 0.165407 -365.092511 -365.083622 -365.082678 -365.127899 31.701 -1794.949334 -1806.257674 -1816.927209 -1670.034255 8225 gdb_8226 NC(=O)CC1CCO1 5.06545 1.236710 1.051780 4.0777 64.93 -0.2359 0.0340 0.2699 1099.3015 0.142722 -401.018554 -401.010411 -401.009466 -401.052185 29.197 -1612.207418 -1622.206146 -1631.689062 -1499.304744 8226 gdb_8227 C1C(CO1)CC(=O)N 5.40734 1.131850 0.995160 4.5844 64.37 -0.2382 0.0254 0.2637 1149.0854 0.141770 -401.010902 -401.002244 -401.001300 -401.045579 29.841 -1607.405719 -1617.081280 -1626.564824 -1495.159419 8227 gdb_8228 C1CN(C1)CC(=O)N 5.16646 1.130260 1.068790 3.8714 69.14 -0.2258 0.0379 0.2637 1142.1680 0.154470 -381.130566 -381.122251 -381.121307 -381.163964 30.209 -1670.225018 -1681.004367 -1691.080907 -1550.438570 8228 gdb_8229 C1CC(C1)NC(=O)N 5.42872 1.037550 1.006150 3.5171 69.96 -0.2391 0.0594 0.2985 1216.7394 0.155133 -381.154633 -381.146298 -381.145353 -381.188258 30.810 -1685.327277 -1696.094076 -1706.169988 -1565.683273 8229 gdb_8230 C1C(CO1)NC(=O)N 5.69446 1.034400 1.002210 3.6225 62.28 -0.2496 0.0503 0.2999 1170.8382 0.131172 -417.071108 -417.062913 -417.061969 -417.104857 29.078 -1496.581355 -1505.658272 -1514.548820 -1390.130100 8230 gdb_8231 C1CC(C1)OC(=O)N 5.40909 1.176950 1.065000 2.3144 65.18 -0.2646 0.0580 0.3226 1124.2034 0.142592 -401.037684 -401.029533 -401.028588 -401.071399 29.578 -1624.211665 -1634.205373 -1643.688289 -1511.361702 8231 gdb_8232 C1C(CO1)OC(=O)N 5.49466 1.227390 1.096250 3.2831 57.51 -0.2510 0.0474 0.2985 1051.4704 0.118633 -436.953113 -436.945075 -436.944131 -436.986731 27.858 -1434.809369 -1443.096252 -1451.393804 -1335.013475 8232 gdb_8233 [O-]C(=O)CC1CC[NH2+]1 5.03360 1.250030 1.066350 5.9484 64.81 -0.2498 0.0237 0.2734 1086.0645 0.143871 -401.017104 -401.009482 -401.008538 -401.050025 27.653 -1611.297530 -1621.623191 -1631.106734 -1497.949324 8233 gdb_8234 [O-]C(=O)CC1C[NH2+]C1 5.76950 1.184340 1.026130 5.3696 64.19 -0.2534 0.0186 0.2721 1114.1803 0.143979 -401.039611 -401.031812 -401.030868 -401.072122 28.440 -1625.420875 -1635.635466 -1645.119010 -1511.815391 8234 gdb_8235 [O-]C(=O)C[NH+]1CCC1 5.33328 1.130440 1.083990 5.4039 65.29 -0.2448 0.0205 0.2654 1116.7590 0.142888 -401.010705 -401.002980 -401.002036 -401.043605 27.880 -1607.282100 -1617.543127 -1627.026671 -1493.920716 8235 gdb_8236 CC(C)N=C1CCO1 4.08937 1.299760 1.278300 2.0981 74.47 -0.2428 0.0282 0.2710 1079.9740 0.164818 -365.063925 -365.055271 -365.054327 -365.097320 31.430 -1777.011362 -1788.467166 -1799.136701 -1650.845657 8236 gdb_8237 CC(C)CC1CCC1 4.31983 0.974220 0.942290 0.0731 85.73 -0.2827 0.0804 0.3631 1399.2642 0.223181 -314.273065 -314.263569 -314.262625 -314.307621 35.512 -2192.843378 -2208.214839 -2221.849354 -2034.542938 8237 gdb_8238 CC(C)CC1CCO1 4.50560 1.112150 0.953460 1.6639 78.86 -0.2420 0.0834 0.3255 1297.3090 0.199356 -350.197133 -350.187806 -350.186862 -350.231785 33.821 -2008.862132 -2022.561908 -2035.010432 -1863.736871 8238 gdb_8239 CC(C)CC1COC1 4.41281 0.979160 0.950470 1.9569 77.97 -0.2413 0.0728 0.3141 1344.3989 0.199430 -350.191111 -350.181717 -350.180773 -350.226244 33.675 -2005.083273 -2018.741006 -2031.189530 -1860.259843 8239 gdb_8240 CC(C)OC1CCC1 4.43610 1.059420 1.021740 0.9882 79.37 -0.2403 0.0807 0.3210 1293.6609 0.199084 -350.198185 -350.188945 -350.188000 -350.232670 34.137 -2009.522271 -2023.276641 -2035.724537 -1864.292216 8240 gdb_8241 CC(C)OC1COC1 4.56979 1.069540 1.021400 2.3339 71.77 -0.2447 0.0686 0.3132 1242.5061 0.175129 -386.114123 -386.104983 -386.104039 -386.148929 32.387 -1820.439377 -1832.478765 -1843.741296 -1688.525690 8241 gdb_8242 CC(O)CC1CCC1 4.68672 1.065120 0.923190 1.3299 78.69 -0.2569 0.0709 0.3278 1322.1349 0.199685 -350.199668 -350.190467 -350.189523 -350.233710 34.322 -2010.452867 -2024.231710 -2036.680233 -1864.944825 8242 gdb_8243 CC(O)CC1CCO1 4.62705 1.032490 1.013670 2.6794 71.66 -0.2389 0.0710 0.3099 1261.4716 0.175941 -386.123467 -386.114432 -386.113488 -386.157740 32.589 -1826.302821 -1838.408097 -1849.670629 -1694.054672 8243 gdb_8244 CC(O)CC1COC1 4.87451 1.085480 0.946590 3.4970 71.26 -0.2333 0.0628 0.2961 1254.1770 0.176049 -386.118427 -386.109413 -386.108469 -386.152578 32.445 -1823.140176 -1835.258630 -1846.521161 -1690.815470 8244 gdb_8245 N=C1CC(CC#C)O1 6.00339 1.133700 1.011360 2.4602 68.76 -0.2625 0.0237 0.2862 1121.2901 0.117745 -362.629031 -362.621286 -362.620342 -362.661617 28.357 -1504.796702 -1513.268701 -1521.566253 -1404.865267 8245 gdb_8246 N=C1CC(CC#N)O1 6.07433 1.134650 1.014700 3.6129 63.78 -0.2799 0.0096 0.2895 1093.4651 0.107460 -378.735432 -378.728057 -378.727113 -378.767855 26.286 -1422.960116 -1430.775113 -1438.479669 -1329.303770 8246 gdb_8247 C#CCC1CC(=O)C1 6.34838 1.034000 0.928710 2.4305 70.87 -0.2440 -0.0223 0.2218 1193.5329 0.128033 -346.579963 -346.571816 -346.570872 -346.613420 29.771 -1622.610262 -1631.719183 -1640.609730 -1516.848013 8247 gdb_8248 O=C1CC(CC#C)N1 5.82468 1.121260 0.996430 3.4194 67.86 -0.2518 0.0317 0.2836 1123.9462 0.117800 -362.652891 -362.644969 -362.644024 -362.685783 28.850 -1519.769067 -1528.129997 -1536.426921 -1420.029649 8248 gdb_8249 O=C1CC(CC#C)O1 6.05274 1.134930 1.013750 3.9430 63.68 -0.2740 0.0061 0.2800 1098.8590 0.105739 -382.533469 -382.525903 -382.524959 -382.565911 27.331 -1457.101626 -1464.797396 -1472.501952 -1363.817393 8249 gdb_8250 C1C(CC1=O)CC#N 6.46377 1.030410 0.928670 2.9306 65.88 -0.2566 -0.0347 0.2219 1167.7189 0.117818 -362.687434 -362.679662 -362.678718 -362.720683 27.672 -1541.445111 -1549.900167 -1558.197718 -1441.929713 8250 gdb_8251 O=C1CC(CC#N)N1 6.00916 1.112020 0.991510 3.1817 62.95 -0.2651 0.0149 0.2800 1102.1941 0.107530 -378.759702 -378.752171 -378.751227 -378.792333 26.758 -1438.189760 -1445.906865 -1453.611421 -1344.663936 8251 gdb_8252 O=C1CC(CC#N)O1 6.16355 1.131690 1.014540 5.1713 58.76 -0.2935 -0.0082 0.2853 1073.3511 0.095446 -398.639136 -398.631938 -398.630994 -398.671409 25.272 -1374.804448 -1381.841961 -1388.953521 -1287.791540 8252 gdb_8253 C#CCN1CC(=O)C1 6.75327 1.083510 0.965770 2.3087 68.18 -0.2387 -0.0278 0.2110 1139.7703 0.116367 -362.608273 -362.600384 -362.599440 -362.640960 28.602 -1491.770871 -1500.152508 -1508.450060 -1391.902813 8253 gdb_8254 C1C(=O)CN1CC#N 6.95812 1.074110 0.963060 3.1372 63.21 -0.2590 -0.0410 0.2181 1117.6154 0.106062 -378.714292 -378.706751 -378.705807 -378.746865 26.574 -1409.694576 -1417.405407 -1425.109962 -1316.132357 8254 gdb_8255 N=C1CC(CC=O)O1 6.81855 1.016690 0.933900 1.2387 63.96 -0.2597 -0.0352 0.2245 1180.9204 0.117641 -399.806570 -399.798779 -399.797835 -399.839937 27.237 -1479.528170 -1487.970676 -1496.268228 -1379.830795 8255 gdb_8256 N=COC1CC(=O)C1 8.48681 0.945910 0.894740 3.0857 65.01 -0.2516 -0.0320 0.2195 1226.7456 0.116902 -399.799058 -399.791126 -399.790182 -399.832853 27.777 -1474.814322 -1483.168350 -1491.465901 -1375.385521 8256 gdb_8257 C1C(CC1=O)CC=O 7.43771 0.915070 0.850090 0.7946 66.38 -0.2524 -0.0338 0.2186 1270.1848 0.127992 -383.756107 -383.747955 -383.747011 -383.790090 28.581 -1596.466355 -1605.571510 -1614.462058 -1490.778151 8257 gdb_8258 O=CCC1CC(=O)N1 5.26636 1.108300 0.983540 3.9577 63.32 -0.2559 -0.0387 0.2172 1131.7391 0.117546 -399.828638 -399.820629 -399.819685 -399.862822 27.743 -1493.376039 -1501.681748 -1509.979299 -1394.191339 8258 gdb_8259 O=CCC1CC(=O)O1 6.89136 1.016560 0.935050 2.8303 58.93 -0.2641 -0.0389 0.2252 1158.1171 0.105639 -419.711031 -419.703418 -419.702474 -419.744256 26.218 -1431.847526 -1439.513176 -1447.217732 -1338.798609 8259 gdb_8260 C1C(=O)CN1CC=O 7.39555 0.965330 0.892640 1.5863 63.32 -0.2482 -0.0383 0.2099 1210.1744 0.116143 -399.787467 -399.779530 -399.778586 -399.820880 27.567 -1467.540866 -1475.891755 -1484.189307 -1367.872356 8260 gdb_8261 C1C(CC1=O)NC=O 7.01972 0.977860 0.956930 3.1795 64.12 -0.2469 -0.0310 0.2159 1176.1074 0.117755 -399.829954 -399.822100 -399.821156 -399.863495 27.835 -1494.201840 -1502.604813 -1510.902365 -1394.613652 8261 gdb_8262 C1C(CC1=O)OC=O 9.09931 0.919490 0.875730 2.2217 60.55 -0.2587 -0.0379 0.2208 1221.0020 0.104737 -419.702060 -419.694365 -419.693420 -419.735422 26.760 -1426.218143 -1433.832337 -1441.536265 -1333.255195 8262 gdb_8263 CC#CC1CC(=N)O1 6.59400 0.930760 0.912010 3.2421 73.05 -0.2591 0.0163 0.2753 1292.5852 0.117686 -362.637830 -362.629532 -362.628588 -362.672688 28.531 -1510.318154 -1518.443141 -1526.740692 -1411.812419 8263 gdb_8264 CC#CC1CC(=O)C1 7.48767 0.857680 0.830820 2.9341 75.15 -0.2387 -0.0214 0.2173 1376.9084 0.128077 -346.591479 -346.582802 -346.581858 -346.626976 29.948 -1629.836656 -1638.612997 -1647.503544 -1525.354525 8264 gdb_8265 CC#CC1CC(=O)N1 6.34404 0.914630 0.901140 4.0643 71.67 -0.2456 0.0279 0.2734 1299.5062 0.117669 -362.661046 -362.652522 -362.651578 -362.696458 29.092 -1524.886403 -1532.869573 -1541.167124 -1426.728308 8265 gdb_8266 CC#CC1CC(=O)O1 6.64285 0.932570 0.913920 4.5649 67.78 -0.2643 0.0091 0.2734 1267.9762 0.105672 -382.542538 -382.534417 -382.533473 -382.577360 27.510 -1462.792505 -1470.140008 -1477.844563 -1371.001743 8266 gdb_8267 CC#CC1CC(C)C1 6.02593 0.825540 0.822590 0.1461 85.60 -0.2360 0.0592 0.2953 1507.2750 0.175859 -311.845635 -311.836267 -311.835322 -311.881483 33.225 -1925.312446 -1937.210017 -1948.471921 -1794.564671 8267 gdb_8268 CC#CC1CC(C)O1 4.86907 0.961960 0.921300 1.6970 77.81 -0.2410 0.0328 0.2738 1347.9478 0.151875 -347.768519 -347.759397 -347.758453 -347.804041 31.574 -1740.588229 -1750.862434 -1760.938974 -1622.750824 8268 gdb_8269 CC#CC1CC(O)C1 6.38886 0.821830 0.816250 1.5384 77.81 -0.2391 0.0561 0.2952 1452.7823 0.152496 -347.770332 -347.761302 -347.760358 -347.805980 31.946 -1741.725903 -1752.057839 -1762.134378 -1623.967564 8269 gdb_8270 CC1CC(CC#C)C1 5.67101 0.979460 0.901110 0.7913 81.26 -0.2557 0.0567 0.3124 1325.9314 0.175833 -311.833902 -311.825093 -311.824148 -311.867421 33.072 -1917.949883 -1930.198231 -1941.460135 -1785.740639 8270 gdb_8271 CC1CC(CC#C)O1 5.09349 1.096720 1.013990 2.0930 74.31 -0.2432 0.0523 0.2956 1199.8338 0.151814 -347.760197 -347.751596 -347.750652 -347.793799 31.484 -1735.366099 -1745.967236 -1756.043776 -1616.323877 8271 gdb_8272 CC1CC(CC#N)C1 5.76221 0.976920 0.900810 4.1291 76.21 -0.3002 0.0361 0.3364 1298.9231 0.165700 -327.943004 -327.934581 -327.933637 -327.976341 30.926 -1837.808199 -1849.409585 -1860.079121 -1711.862122 8272 gdb_8273 CC1CC(CC#N)O1 5.11976 1.100330 1.018110 5.4335 69.23 -0.2621 0.0307 0.2929 1170.3659 0.141635 -363.868323 -363.860106 -363.859162 -363.901778 29.356 -1654.611966 -1664.564886 -1674.048430 -1541.854874 8273 gdb_8274 CC1CN(C1)CC#N 5.32611 1.086820 0.992820 4.3933 73.22 -0.2362 0.0234 0.2596 1196.3072 0.153875 -343.973390 -343.965112 -343.964167 -344.006538 29.853 -1708.271516 -1719.074711 -1729.150623 -1588.584214 8274 gdb_8275 OC1CC(CC#C)C1 5.81826 0.985460 0.905120 1.7901 73.96 -0.2529 0.0531 0.3060 1266.1559 0.152322 -347.758099 -347.749560 -347.748616 -347.791392 31.868 -1734.049585 -1744.689628 -1754.766168 -1614.813463 8275 gdb_8276 OC1CC(CC#N)C1 5.91545 0.982560 0.905140 4.8073 68.96 -0.2694 0.0330 0.3024 1239.1982 0.142159 -363.866922 -363.858764 -363.857820 -363.900043 29.731 -1653.732826 -1663.722769 -1673.206313 -1540.766146 8276 gdb_8277 C#CCN1CC(C1)O 5.36618 1.099030 1.000130 1.2934 70.85 -0.2284 0.0388 0.2673 1163.8310 0.140714 -363.789262 -363.780998 -363.780054 -363.822222 30.552 -1605.000477 -1614.923904 -1624.407448 -1491.932768 8277 gdb_8278 C1C(CN1CC#N)O 5.45020 1.092080 0.998750 3.4963 65.91 -0.2477 0.0171 0.2649 1140.7294 0.130464 -379.896354 -379.888449 -379.887505 -379.929147 28.507 -1523.597500 -1532.857022 -1541.747570 -1416.802370 8278 gdb_8279 CC1CC(C1)NC=O 4.89163 1.035920 0.995650 3.7282 73.90 -0.2477 0.0321 0.2797 1239.6171 0.165758 -365.084911 -365.076409 -365.075465 -365.118629 30.978 -1790.180266 -1801.731451 -1812.400987 -1664.217246 8279 gdb_8280 CC1CC(C1)OC=O 7.04640 0.909090 0.890200 4.1556 70.28 -0.2754 0.0110 0.2864 1316.3349 0.152637 -384.957823 -384.949396 -384.948451 -384.991790 29.987 -1722.702340 -1733.412036 -1743.487948 -1603.633135 8280 gdb_8281 CC1CC(CC=O)C1 5.26586 0.944600 0.874730 2.8304 76.52 -0.2460 -0.0187 0.2273 1353.7639 0.175676 -349.011502 -349.002658 -349.001714 -349.045885 31.875 -1892.719629 -1904.945387 -1916.207918 -1760.796529 8281 gdb_8282 CC1CC(CC=O)O1 5.56041 0.997460 0.939090 3.7143 69.30 -0.2450 -0.0216 0.2234 1257.0451 0.151718 -384.938479 -384.929810 -384.928866 -384.973083 30.329 -1710.563806 -1721.121645 -1731.198185 -1591.894324 8282 gdb_8283 CC1CN(C1)CC=O 5.88059 0.965310 0.913220 3.0036 73.29 -0.2258 -0.0234 0.2024 1296.8608 0.163856 -365.045576 -365.036883 -365.035939 -365.079594 30.879 -1765.497199 -1776.928530 -1787.598066 -1639.722433 8283 gdb_8284 CN1CC(C1)NC=O 6.97328 0.952370 0.940550 3.9851 71.63 -0.2229 0.0271 0.2500 1267.4133 0.154005 -381.118840 -381.110480 -381.109536 -381.152402 29.887 -1662.866847 -1673.617959 -1683.694498 -1543.183310 8284 gdb_8285 CN1CC(C1)OC=N 7.76343 0.916180 0.889210 2.5544 72.56 -0.2234 0.0228 0.2463 1321.7366 0.153173 -381.087122 -381.078631 -381.077686 -381.121380 29.902 -1642.963517 -1653.632425 -1663.708337 -1523.716726 8285 gdb_8286 CN1CC(C1)OC=O 8.01131 0.904390 0.879020 3.3107 67.81 -0.2291 0.0051 0.2342 1304.2626 0.141012 -400.990584 -400.982325 -400.981381 -401.024221 28.881 -1594.655991 -1604.581929 -1614.065472 -1481.757082 8286 gdb_8287 OC1CC(C1)NC=O 5.12107 1.026210 0.989820 3.1662 66.58 -0.2516 0.0261 0.2777 1192.5638 0.141949 -401.007259 -400.998944 -400.998000 -401.040922 29.943 -1605.119704 -1615.010501 -1624.494044 -1492.237110 8287 gdb_8288 OC1CC(C1)OC=N 6.29125 0.980810 0.952320 4.1717 67.31 -0.2588 0.0191 0.2779 1226.2990 0.141280 -400.977243 -400.968950 -400.968005 -401.010913 29.768 -1586.284394 -1596.188996 -1605.671912 -1473.406192 8288 gdb_8289 OC1CC(C1)OC=O 7.20618 0.923480 0.906650 4.3728 63.08 -0.2723 0.0072 0.2794 1245.3204 0.129073 -420.880608 -420.872508 -420.871563 -420.914432 28.747 -1537.916000 -1547.053158 -1555.943078 -1431.871999 8289 gdb_8290 OC1CC(CC=O)C1 6.69844 0.880860 0.831840 3.1034 69.36 -0.2454 -0.0207 0.2247 1341.1298 0.152215 -384.935004 -384.926417 -384.925473 -384.969144 30.680 -1708.383212 -1718.992507 -1729.069047 -1589.422566 8290 gdb_8291 C1C(CN1CC=O)O 6.03787 0.967840 0.916940 1.7703 65.96 -0.2373 -0.0293 0.2080 1239.3114 0.140393 -400.968705 -400.960356 -400.959412 -401.002505 29.557 -1580.926722 -1590.796183 -1600.279727 -1468.130097 8291 gdb_8292 CCN=C1CC(C)O1 5.26009 1.034400 0.971120 2.3733 76.11 -0.2444 0.0334 0.2778 1293.3985 0.164435 -365.072124 -365.063291 -365.062347 -365.106519 31.568 -1782.156308 -1793.499788 -1804.169324 -1656.618112 8292 gdb_8293 CCCC1CC(=N)O1 5.77223 0.957900 0.894890 2.8665 73.93 -0.2589 0.0309 0.2899 1340.6416 0.165197 -365.075679 -365.067156 -365.066212 -365.109350 30.945 -1784.387102 -1795.925110 -1806.594646 -1658.394590 8293 gdb_8294 CCCC1CC(=O)C1 6.74441 0.852320 0.801530 2.9834 76.20 -0.2389 -0.0159 0.2230 1450.1795 0.175438 -349.023962 -349.015074 -349.014129 -349.058197 32.342 -1900.538391 -1912.736538 -1923.998442 -1768.522420 8294 gdb_8295 CCCC1CC(=O)N1 6.13014 0.906090 0.852960 3.9461 73.17 -0.2458 0.0382 0.2840 1379.3143 0.165141 -365.096791 -365.088070 -365.087125 -365.130709 31.500 -1797.635072 -1809.048834 -1819.717742 -1671.797555 8295 gdb_8296 CCCC1CC(=O)O1 5.81821 0.958320 0.896250 4.1133 68.83 -0.2730 0.0131 0.2861 1316.7595 0.153195 -384.980684 -384.972338 -384.971394 -385.014209 29.930 -1737.047823 -1747.808348 -1757.884887 -1617.701259 8296 gdb_8297 CCCN1CC(=O)C1 7.38044 0.890030 0.833240 2.6971 73.54 -0.2292 -0.0225 0.2067 1386.4521 0.163792 -365.056110 -365.047435 -365.046491 -365.089817 31.223 -1772.107379 -1783.550005 -1794.219541 -1646.137457 8297 gdb_8298 CCOC1CC(=O)C1 7.23202 0.921840 0.869480 3.0691 69.89 -0.2411 -0.0200 0.2211 1329.8643 0.151249 -384.944034 -384.935410 -384.934466 -384.977980 30.865 -1714.049619 -1724.635695 -1734.712235 -1594.967236 8298 gdb_8299 COCC1CC(=N)O1 4.85266 1.210740 1.035770 1.4872 66.50 -0.2547 0.0244 0.2791 1127.5300 0.141438 -400.985177 -400.976907 -400.975963 -401.018726 29.224 -1591.263050 -1601.182085 -1610.665628 -1478.308920 8299 gdb_8300 COCC1CC(=O)C1 6.77580 0.918290 0.859490 3.2360 69.75 -0.2412 -0.0185 0.2227 1332.0550 0.151570 -384.937195 -384.928495 -384.927551 -384.971759 30.577 -1709.758085 -1720.296471 -1730.373010 -1591.063502 8300 gdb_8301 COCC1CC(=O)N1 6.13666 0.985450 0.919750 4.0812 66.62 -0.2487 0.0377 0.2865 1259.8604 0.141377 -401.009842 -401.001371 -401.000426 -401.043713 29.685 -1606.740560 -1616.533465 -1626.016381 -1493.988487 8301 gdb_8302 COCC1CC(=O)O1 4.87167 1.213610 1.039150 2.8769 61.55 -0.2637 0.0062 0.2699 1104.5006 0.129435 -420.889992 -420.881902 -420.880958 -420.923387 28.208 -1543.804544 -1552.947978 -1561.838526 -1437.491342 8302 gdb_8303 OCCC1CC(=N)O1 6.01226 0.947250 0.885960 1.3619 66.40 -0.2629 0.0262 0.2891 1284.0445 0.141841 -400.995225 -400.986943 -400.985999 -401.028685 29.689 -1597.568261 -1607.479765 -1616.963309 -1484.558282 8303 gdb_8304 C1C(CC1=O)CCO 7.04252 0.849190 0.798550 3.0755 68.95 -0.2411 -0.0178 0.2233 1385.2153 0.151995 -384.943683 -384.935003 -384.934059 -384.977756 31.076 -1713.829363 -1724.380299 -1734.456839 -1594.826674 8304 gdb_8305 OCCC1CC(=O)N1 6.43496 0.900350 0.848510 4.1759 65.95 -0.2482 0.0360 0.2842 1317.8594 0.141642 -401.016029 -401.007508 -401.006564 -401.049805 30.255 -1610.622958 -1620.384488 -1629.868031 -1497.811272 8305 gdb_8306 OCCC1CC(=O)O1 6.05418 0.947950 0.887510 2.8556 61.37 -0.2745 0.0082 0.2827 1259.9685 0.129845 -420.900122 -420.892022 -420.891078 -420.933428 28.669 -1550.161211 -1559.298369 -1568.188917 -1443.792160 8306 gdb_8307 C1C(=O)CN1CCO 5.26228 1.135750 0.974080 3.7854 66.26 -0.2264 -0.0173 0.2091 1159.0304 0.140481 -400.977073 -400.968709 -400.967765 -401.010389 29.906 -1586.177717 -1596.037766 -1605.521310 -1473.077378 8307 gdb_8308 CC1CC(CCO)C1 5.94263 0.817060 0.784220 1.4295 79.16 -0.2611 0.0812 0.3423 1523.0948 0.199704 -350.196975 -350.187592 -350.186648 -350.231442 34.373 -2008.762986 -2022.427622 -2034.876145 -1863.521635 8308 gdb_8309 CC1CC(CCO)O1 4.84314 0.948100 0.901200 0.9558 71.96 -0.2428 0.0809 0.3237 1351.3268 0.175926 -386.125516 -386.116396 -386.115451 -386.159961 32.718 -1827.588587 -1839.640525 -1850.902429 -1695.448369 8309 gdb_8310 CCCC1CC(C)C1 5.72630 0.820710 0.787310 0.1512 86.47 -0.2783 0.0886 0.3669 1589.0682 0.223117 -314.277017 -314.267421 -314.266476 -314.311639 35.638 -2195.323294 -2210.632003 -2224.265891 -2037.064269 8310 gdb_8311 CCCC1CC(C)O1 4.69398 0.950900 0.901910 1.4488 79.31 -0.2395 0.0926 0.3321 1415.2708 0.199312 -350.205688 -350.196351 -350.195407 -350.240319 33.980 -2014.230471 -2027.923973 -2040.372496 -1869.092032 8311 gdb_8312 CCCC1CC(O)C1 6.04163 0.814230 0.780230 1.5432 78.80 -0.2543 0.0806 0.3349 1534.4666 0.199760 -350.202030 -350.192772 -350.191828 -350.236275 34.374 -2011.935044 -2025.678118 -2038.126642 -1866.554386 8312 gdb_8313 CCOC1CC(C)C1 6.02342 0.885050 0.855600 0.9795 80.07 -0.2418 0.0876 0.3293 1463.8740 0.199053 -350.198701 -350.189351 -350.188407 -350.233215 34.123 -2009.846066 -2023.531410 -2035.979933 -1864.634208 8313 gdb_8314 CCOC1CC(O)C1 3.74223 1.256740 1.141950 2.4254 72.08 -0.2477 0.0790 0.3268 1148.8634 0.176153 -386.121450 -386.112784 -386.111840 -386.154922 32.318 -1825.037135 -1837.373962 -1848.636494 -1692.286351 8314 gdb_8315 CCOC1CN(C1)C 6.23711 0.935580 0.905130 1.4643 77.43 -0.2068 0.0888 0.2956 1386.6187 0.187175 -366.228880 -366.219637 -366.218693 -366.263249 33.048 -1880.179489 -1893.042796 -1904.898323 -1741.254016 8315 gdb_8316 COCC1CC(C)C1 5.96480 0.869890 0.830790 0.8561 80.04 -0.2496 0.0904 0.3400 1480.5712 0.199337 -350.190118 -350.180764 -350.179820 -350.224608 33.849 -2004.460156 -2018.142990 -2030.591514 -1859.233238 8316 gdb_8317 COCC1CC(C)O1 5.36917 0.943520 0.935440 1.2168 72.38 -0.2439 0.0799 0.3238 1347.2419 0.175460 -386.116522 -386.107354 -386.106410 -386.151262 32.243 -1821.944771 -1833.966589 -1845.229120 -1689.989669 8317 gdb_8318 COCC1CC(O)C1 6.15366 0.873180 0.832020 1.6562 72.81 -0.2506 0.0772 0.3278 1418.6941 0.175875 -386.114526 -386.105452 -386.104508 -386.148745 32.635 -1820.692263 -1832.773066 -1844.035598 -1688.410228 8318 gdb_8319 OCCC1CC(O)C1 6.13260 0.819420 0.784740 1.7811 71.89 -0.2546 0.0751 0.3296 1460.6510 0.176201 -386.121337 -386.112214 -386.111270 -386.155561 33.186 -1824.966227 -1837.016282 -1848.278814 -1692.687330 8319 gdb_8320 C1C(CN1CCO)O 4.51115 1.123580 0.997540 1.1355 68.56 -0.2247 0.0618 0.2865 1193.0015 0.164873 -402.156782 -402.148032 -402.147088 -402.190746 31.814 -1698.604112 -1709.999048 -1720.668584 -1572.539437 8320 gdb_8321 N=C1CC2(CCC2)O1 5.87029 1.343220 1.333580 2.9535 70.04 -0.2568 0.0309 0.2877 975.2872 0.142931 -363.858997 -363.851908 -363.850964 -363.890462 27.378 -1648.759817 -1659.420568 -1668.904111 -1534.753982 8321 gdb_8322 N=C1CC2(COC2)O1 6.24987 1.329540 1.317190 0.9412 62.59 -0.2634 0.0190 0.2824 941.4535 0.118900 -399.773400 -399.766432 -399.765488 -399.805144 25.664 -1458.713696 -1467.672642 -1475.970194 -1357.997874 8322 gdb_8323 C1CC2(C1)CC(=O)C2 5.42344 1.286770 1.269620 2.9347 72.07 -0.2388 -0.0181 0.2207 1014.8939 0.153145 -347.803388 -347.795890 -347.794945 -347.835894 28.717 -1762.468841 -1773.762120 -1783.838032 -1642.738868 8323 gdb_8324 C1CC2(C1)CC(=O)N2 5.85594 1.300870 1.291380 3.8865 69.24 -0.2466 0.0381 0.2847 988.4671 0.142932 -363.879177 -363.871924 -363.870979 -363.910848 27.910 -1661.422949 -1671.980788 -1681.463704 -1547.546381 8324 gdb_8325 C1CC2(C1)CC(=O)O2 5.92924 1.342410 1.336120 4.2488 64.79 -0.2720 0.0133 0.2853 953.8109 0.130933 -383.763672 -383.756758 -383.755814 -383.795005 26.357 -1601.213460 -1611.095472 -1619.986020 -1493.862358 8325 gdb_8326 C1COC12CC(=O)C2 5.80106 1.310400 1.303990 2.9852 64.89 -0.2367 -0.0236 0.2131 965.6573 0.129177 -383.729147 -383.721831 -383.720887 -383.761496 27.178 -1579.548712 -1589.178465 -1598.069013 -1472.835159 8326 gdb_8327 C1C(=O)CC12COC2 5.94261 1.251310 1.236340 0.9286 64.62 -0.2462 -0.0294 0.2167 989.2135 0.129136 -383.720835 -383.713376 -383.712432 -383.755653 26.966 -1574.332857 -1583.872877 -1592.763424 -1469.168624 8327 gdb_8328 C1C(=O)NC12COC2 6.29089 1.280480 1.271220 1.8951 61.82 -0.2545 0.0263 0.2808 956.7393 0.118917 -399.794862 -399.787722 -399.786778 -399.826821 26.185 -1472.181295 -1481.032309 -1489.329861 -1371.600387 8328 gdb_8329 C1C(=O)OC12COC2 6.31030 1.329680 1.320210 2.6248 57.50 -0.2676 0.0003 0.2679 919.7354 0.106893 -419.677479 -419.670689 -419.669745 -419.709073 24.644 -1410.793344 -1418.975434 -1426.679990 -1316.720960 8329 gdb_8330 CC1CC2(C1)CCC2 5.15371 1.212960 1.209600 0.0871 82.47 -0.2649 0.0879 0.3528 1138.7264 0.200827 -313.057004 -313.048824 -313.047880 -313.089457 32.009 -2057.605776 -2072.025933 -2084.474456 -1911.356646 8330 gdb_8331 CC1CC2(CCC2)O1 5.11079 1.326240 1.300920 1.4423 75.18 -0.2360 0.0804 0.3164 1051.8988 0.177003 -348.990080 -348.982155 -348.981211 -349.022573 30.444 -1879.277131 -1892.079570 -1903.342101 -1746.168039 8331 gdb_8332 CC1CC2(CCO2)C1 5.49055 1.239870 1.231200 1.6210 75.25 -0.2358 0.0788 0.3146 1089.5946 0.177031 -348.985139 -348.977125 -348.976181 -349.017880 30.369 -1876.176609 -1888.923199 -1900.185731 -1743.223140 8332 gdb_8333 CC1CC2(C1)COC2 5.55137 1.189850 1.185260 2.0283 74.85 -0.2412 0.0704 0.3116 1108.7034 0.177088 -348.975562 -348.967512 -348.966568 -349.008498 30.166 -1870.166955 -1882.890955 -1894.153487 -1737.335850 8333 gdb_8334 CC1CC2(COC2)O1 5.40632 1.311860 1.283880 2.5590 67.71 -0.2474 0.0644 0.3118 1018.1531 0.153099 -384.906395 -384.898614 -384.897670 -384.939047 28.701 -1690.430807 -1701.545874 -1711.622414 -1570.536428 8334 gdb_8335 CN1CC2(C1)CCO2 5.74959 1.277960 1.271520 2.2979 72.67 -0.2104 0.0796 0.2900 1049.1196 0.165136 -365.015635 -365.007716 -365.006771 -365.048204 29.377 -1746.708952 -1758.625975 -1769.294883 -1620.024925 8335 gdb_8336 C1CC2(C1)CC(C2)O 5.28294 1.216290 1.210180 1.5205 74.75 -0.2543 0.0790 0.3333 1082.9422 0.177471 -348.981771 -348.973924 -348.972980 -349.013861 30.749 -1874.063159 -1886.914543 -1898.177074 -1740.701181 8336 gdb_8337 OC1CC2(CCO2)C1 5.63339 1.241280 1.231200 1.3656 67.51 -0.2382 0.0703 0.3085 1035.2144 0.153522 -384.909038 -384.901320 -384.900376 -384.941493 29.186 -1692.089314 -1703.243914 -1713.320453 -1572.071315 8337 gdb_8338 C1C(CC12COC2)O 5.70629 1.192150 1.185950 1.3217 67.30 -0.2454 0.0626 0.3080 1052.6592 0.153656 -384.899934 -384.892214 -384.891270 -384.932460 28.932 -1686.376472 -1697.529817 -1707.606356 -1566.403026 8338 gdb_8339 C#CCC12CC(C1)C2 4.75489 1.389230 1.310150 0.5596 77.51 -0.2581 0.0555 0.3136 994.6275 0.153839 -310.588069 -310.580659 -310.579715 -310.619912 29.026 -1764.030083 -1775.379211 -1785.455750 -1644.140096 8339 gdb_8340 C#CCC12CC(C1)O2 4.95256 1.394170 1.325240 1.4550 69.84 -0.2383 0.0458 0.2841 957.1543 0.129118 -346.501558 -346.494240 -346.493296 -346.533426 28.073 -1573.410419 -1583.039545 -1591.930092 -1466.651058 8340 gdb_8341 C#CCC12CN(C1)C2 4.92536 1.382930 1.300780 1.5413 73.69 -0.2283 0.0483 0.2766 979.3547 0.142283 -326.611182 -326.603867 -326.602923 -326.643079 28.182 -1629.929527 -1640.449088 -1649.932632 -1516.450800 8341 gdb_8342 N#CCC12CC(C1)C2 4.80158 1.392530 1.317170 3.8904 72.59 -0.3048 0.0349 0.3397 968.5977 0.143719 -326.696848 -326.689831 -326.688887 -326.728487 26.868 -1683.685713 -1694.392272 -1703.875815 -1570.045088 8342 gdb_8343 N#CCC12CC(C1)N2 4.92294 1.412950 1.336790 5.1026 69.25 -0.2490 0.0323 0.2812 944.3547 0.132082 -342.729259 -342.722317 -342.721372 -342.760854 26.273 -1555.419736 -1565.284177 -1574.174097 -1448.128875 8343 gdb_8344 N#CCC12CC(C1)O2 5.00528 1.442070 1.359570 4.7947 65.38 -0.2519 0.0282 0.2801 919.3197 0.118868 -362.608058 -362.601123 -362.600179 -362.639635 25.987 -1491.635956 -1500.616237 -1508.913789 -1391.071364 8344 gdb_8345 N#CCC12CN(C1)C2 4.98151 1.382550 1.305060 3.3787 68.98 -0.2443 0.0273 0.2716 954.8557 0.132089 -342.719145 -342.712214 -342.711270 -342.750834 26.069 -1549.073110 -1558.944454 -1567.835002 -1441.841234 8345 gdb_8346 N=COC12CC(C1)C2 5.52892 1.291500 1.262670 3.4805 71.32 -0.2593 0.0209 0.2802 1010.4874 0.142960 -363.810510 -363.803308 -363.802363 -363.843000 26.974 -1618.333788 -1628.923630 -1638.406546 -1504.971150 8346 gdb_8347 N=COC12CN(C1)C2 5.80143 1.276630 1.247410 2.2071 67.71 -0.2579 0.0143 0.2721 998.7115 0.131342 -379.835512 -379.828386 -379.827442 -379.868161 26.138 -1485.418597 -1495.166949 -1504.057497 -1378.533107 8347 gdb_8348 O=CCC12CC(C1)C2 4.87350 1.263160 1.235290 2.6635 73.04 -0.2478 -0.0215 0.2263 1035.6673 0.153766 -347.765305 -347.757880 -347.756935 -347.798003 27.803 -1738.571415 -1749.910503 -1759.986415 -1618.961925 8348 gdb_8349 O=CCC12CC(C1)O2 5.17624 1.290030 1.256760 2.9518 65.57 -0.2431 -0.0260 0.2171 991.0781 0.128982 -383.679348 -383.671991 -383.671047 -383.711961 26.969 -1548.299391 -1557.903417 -1566.793964 -1441.751501 8349 gdb_8350 O=CCC12CN(C1)C2 5.01326 1.266510 1.234490 2.0644 69.50 -0.2357 -0.0285 0.2072 1015.8540 0.142209 -363.787988 -363.780650 -363.779706 -363.820797 26.963 -1604.201031 -1614.705531 -1624.189075 -1491.038568 8350 gdb_8351 O=CNC12CC(C1)C2 4.52128 1.574370 1.439310 3.4471 69.61 -0.2502 0.0264 0.2766 908.9802 0.143538 -363.839932 -363.832788 -363.831844 -363.871797 27.122 -1636.796358 -1647.422596 -1656.906139 -1523.041527 8351 gdb_8352 O=CNC12CN(C1)C2 4.73656 1.534370 1.408300 3.7478 66.30 -0.2398 0.0198 0.2596 903.8514 0.132017 -379.863591 -379.856572 -379.855628 -379.896114 26.152 -1503.038422 -1512.853918 -1521.744466 -1396.073866 8352 gdb_8353 O=COC12CC(C1)C2 5.57148 1.283640 1.257390 4.1329 66.23 -0.2764 0.0025 0.2790 990.0506 0.130677 -383.713064 -383.705998 -383.705054 -383.745914 26.006 -1569.456485 -1579.243115 -1588.133663 -1463.057314 8353 gdb_8354 O=COC12CN(C1)C2 5.87316 1.262780 1.236540 2.4354 62.92 -0.2613 0.0007 0.2620 981.4400 0.119163 -399.737868 -399.730985 -399.730041 -399.769956 25.145 -1436.417047 -1445.429331 -1453.726882 -1335.917088 8354 gdb_8355 CC#CC12CC(C1)C2 5.98819 1.044990 1.044960 0.2934 83.68 -0.2400 0.0533 0.2933 1220.8917 0.154199 -310.600753 -310.592890 -310.591945 -310.634834 28.993 -1771.989407 -1783.054273 -1793.130185 -1653.503785 8355 gdb_8356 CC#CC12CC(C1)O2 6.21484 1.071820 1.067560 1.9973 76.15 -0.2327 0.0239 0.2566 1169.9281 0.129275 -346.510813 -346.503031 -346.502086 -346.544680 28.131 -1579.218015 -1588.555976 -1597.445896 -1473.713044 8356 gdb_8357 CC#CC12CN(C1)C2 6.35895 1.031270 1.031230 2.3010 79.17 -0.2371 0.0435 0.2806 1210.7614 0.142673 -326.623617 -326.615867 -326.614923 -326.657678 28.108 -1637.732602 -1647.979196 -1657.462740 -1525.611803 8357 gdb_8358 CCCC12CC(C1)C2 5.02662 1.103140 1.079700 0.2117 83.00 -0.2850 0.0910 0.3760 1232.4435 0.201125 -313.031823 -313.023609 -313.022664 -313.064848 31.615 -2041.804472 -2056.203293 -2068.651189 -1895.914277 8358 gdb_8359 CCCC12CC(C1)O2 5.19001 1.148120 1.120530 1.6915 75.74 -0.2305 0.0923 0.3228 1170.1916 0.176508 -348.947096 -348.938995 -348.938051 -348.979975 30.696 -1852.304284 -1864.996281 -1876.258813 -1719.437411 8359 gdb_8360 CCCC12CN(C1)C2 5.26683 1.091120 1.067510 2.0278 78.96 -0.2235 0.0786 0.3021 1220.6730 0.189607 -329.055105 -329.046992 -329.046047 -329.088155 30.759 -1907.809965 -1921.382985 -1933.237885 -1768.312832 8360 gdb_8361 CCOC12CC(C1)C2 5.20632 1.211350 1.187350 0.9951 76.27 -0.2465 0.0969 0.3434 1124.0716 0.177276 -348.955376 -348.947468 -348.946524 -348.988200 30.072 -1857.500059 -1870.313165 -1881.575696 -1724.598672 8361 gdb_8362 CCOC12CN(C1)C2 5.45958 1.197160 1.173160 1.8657 72.59 -0.2417 0.0802 0.3219 1112.6844 0.165771 -364.980955 -364.973148 -364.972203 -365.013792 29.185 -1724.946940 -1736.934244 -1747.603152 -1598.431085 8362 gdb_8363 COCC12CC(C1)C2 5.19079 1.189590 1.163040 1.0035 76.77 -0.2521 0.0892 0.3412 1134.1526 0.177398 -348.943645 -348.935674 -348.934730 -348.976488 29.787 -1850.138750 -1862.912324 -1874.174855 -1717.249287 8363 gdb_8364 COCC12CC(C1)O2 5.36283 1.200490 1.178690 1.3186 69.14 -0.2344 0.0722 0.3066 1092.7227 0.152581 -384.855947 -384.847987 -384.847043 -384.889135 28.929 -1658.774233 -1669.776976 -1679.853516 -1539.216199 8364 gdb_8365 COCC12CN(C1)C2 5.43905 1.177230 1.150160 2.6434 72.72 -0.2257 0.0802 0.3059 1121.6822 0.165846 -364.966417 -364.958539 -364.957595 -364.999293 28.961 -1715.824214 -1727.766965 -1738.436501 -1589.332832 8365 gdb_8366 OCCC12CC(C1)C2 5.15653 1.105730 1.081060 1.2900 75.67 -0.2632 0.0804 0.3436 1169.1415 0.177751 -348.951645 -348.943651 -348.942707 -348.984488 30.332 -1855.158822 -1867.917963 -1879.180495 -1722.269359 8366 gdb_8367 OCCC12CC(C1)O2 5.30898 1.144630 1.117930 1.6548 68.20 -0.2355 0.0772 0.3126 1110.9327 0.153197 -384.867123 -384.859265 -384.858321 -384.899824 29.414 -1665.787274 -1676.854023 -1686.930562 -1545.923642 8367 gdb_8368 OCCC12CN(C1)C2 5.41109 1.092800 1.068090 1.8599 71.71 -0.2270 0.0752 0.3022 1157.4711 0.166215 -364.974790 -364.966900 -364.965956 -365.007652 29.473 -1721.078347 -1733.013568 -1743.683104 -1594.578180 8368 gdb_8369 CC1CC11CC(=N)O1 5.07644 1.333670 1.231920 2.8482 70.93 -0.2465 0.0290 0.2755 1026.9304 0.141517 -363.851064 -363.843371 -363.842427 -363.883002 29.147 -1643.781788 -1654.063523 -1663.547067 -1530.072765 8369 gdb_8370 CC1CC11CC(=O)C1 4.69873 1.289280 1.176470 2.8807 72.94 -0.2406 -0.0196 0.2210 1064.1286 0.152094 -347.802882 -347.794874 -347.793929 -347.835600 30.308 -1762.151321 -1773.124571 -1783.200483 -1642.554381 8370 gdb_8371 CC1CC11CC(=O)N1 5.02634 1.297840 1.195810 3.8489 70.18 -0.2365 0.0377 0.2742 1039.0435 0.141377 -363.872183 -363.864218 -363.863274 -363.904564 29.828 -1657.034151 -1667.145203 -1676.628747 -1543.603114 8371 gdb_8372 CC1CC11CC(=O)O1 5.13315 1.332160 1.232300 4.1902 65.68 -0.2698 0.0112 0.2810 1005.7179 0.129508 -383.755660 -383.748144 -383.747200 -383.787468 28.121 -1596.185858 -1605.690109 -1614.580657 -1489.132823 8372 gdb_8373 CC1NC11CC(=O)C1 4.86783 1.292310 1.180270 2.6756 69.43 -0.2407 -0.0245 0.2162 1044.0180 0.140678 -363.846816 -363.838950 -363.838006 -363.879323 29.556 -1641.116130 -1651.289306 -1660.772850 -1527.764159 8373 gdb_8374 CC1OC11CC(=O)C1 5.10853 1.289630 1.178330 2.4662 65.70 -0.2457 -0.0289 0.2168 1028.9440 0.127715 -383.731785 -383.723995 -383.723051 -383.764178 28.956 -1581.204081 -1590.536395 -1599.426942 -1474.518138 8374 gdb_8375 CN1CC12CC(=O)C2 5.01438 1.321450 1.213830 2.6310 69.81 -0.2355 -0.0243 0.2112 1020.7422 0.140358 -363.836027 -363.828249 -363.827305 -363.868306 29.347 -1634.345935 -1644.574332 -1654.057876 -1520.850893 8375 gdb_8376 OC1CC11CC(=N)O1 5.21528 1.361600 1.251520 3.6821 63.86 -0.2497 0.0283 0.2780 969.4953 0.117889 -399.771133 -399.763766 -399.762822 -399.802739 27.890 -1457.291134 -1465.999703 -1474.297255 -1356.488715 8376 gdb_8377 OC1CC11CC(=O)C1 4.75932 1.328320 1.203560 3.9676 65.90 -0.2403 -0.0187 0.2216 1002.2524 0.128472 -383.724724 -383.717017 -383.716072 -383.757071 29.076 -1576.773240 -1586.157637 -1595.047557 -1470.058432 8377 gdb_8378 OC1CC11CC(=O)N1 5.13741 1.327390 1.217550 4.8409 63.15 -0.2399 0.0361 0.2760 980.3309 0.117732 -399.792699 -399.785060 -399.784116 -399.824735 28.567 -1470.823993 -1479.361880 -1487.659432 -1370.291403 8378 gdb_8379 OC1CC11CC(=O)O1 5.26884 1.361620 1.252740 4.7512 58.66 -0.2727 0.0100 0.2826 947.8131 0.105884 -419.675763 -419.668574 -419.667630 -419.707240 26.856 -1409.716539 -1417.648253 -1425.352808 -1315.570736 8379 gdb_8380 CC1CC11CC(C)C1 4.37741 1.225640 1.125930 0.1203 83.25 -0.2504 0.0912 0.3417 1187.4487 0.199592 -313.056452 -313.047642 -313.046698 -313.089653 33.706 -2057.259391 -2071.284217 -2083.732741 -1911.479638 8380 gdb_8381 CC1CC11CC(C)O1 4.13128 1.355480 1.239800 1.5250 75.89 -0.2194 0.0867 0.3061 1089.3495 0.175593 -348.983220 -348.974656 -348.973711 -349.016370 32.232 -1874.972419 -1887.373880 -1898.635784 -1742.275601 8381 gdb_8382 CC1CC11CC(O)C1 4.59809 1.212390 1.119150 1.5112 75.64 -0.2553 0.0790 0.3343 1137.4191 0.176258 -348.981112 -348.972663 -348.971719 -349.013801 32.419 -1873.649630 -1886.123254 -1897.385786 -1740.663530 8382 gdb_8383 CC1CC2(CC2O)C1 3.86937 1.350900 1.208400 1.5286 75.42 -0.2290 0.0753 0.3043 1088.6516 0.175712 -348.975473 -348.966640 -348.965695 -349.010588 32.656 -1870.111107 -1882.343767 -1893.605671 -1738.647344 8383 gdb_8384 CC1CC2(CC2O)O1 4.13468 1.408500 1.276080 1.2607 68.80 -0.2229 0.0706 0.2935 1023.2739 0.152073 -384.904030 -384.895811 -384.894867 -384.936801 30.951 -1688.946749 -1699.786967 -1709.863506 -1569.127043 8384 gdb_8385 CC1NC11CC(O)C1 4.87475 1.203780 1.116310 2.1033 72.14 -0.2375 0.0743 0.3118 1121.5121 0.164761 -365.025345 -365.016988 -365.016044 -365.058080 31.719 -1752.802064 -1764.444239 -1775.113774 -1626.222204 8385 gdb_8386 CC1NC11CN(C)C1 4.93079 1.252120 1.157760 1.1181 77.13 -0.2126 0.0758 0.2883 1127.0785 0.176715 -345.133840 -345.125381 -345.124437 -345.166517 31.752 -1808.612715 -1821.079436 -1832.341968 -1675.258895 8386 gdb_8387 CC1OC11CC(C)C1 3.71674 1.435810 1.272240 1.7925 75.18 -0.2531 0.0776 0.3307 1062.4027 0.175632 -348.987480 -348.978992 -348.978047 -349.020393 32.109 -1877.645607 -1890.094759 -1901.356663 -1744.800070 8387 gdb_8388 CC1OC11CC(O)C1 3.79612 1.461620 1.290570 1.7440 68.35 -0.2537 0.0673 0.3210 1008.7394 0.151962 -384.910793 -384.902572 -384.901627 -384.943500 30.915 -1693.190592 -1704.029555 -1714.105467 -1573.330725 8388 gdb_8389 CC1OC11CN(C)C1 5.01832 1.256620 1.157910 2.3680 73.14 -0.2133 0.0842 0.2975 1110.5445 0.163754 -365.018060 -365.009635 -365.008691 -365.050797 31.155 -1748.230661 -1759.830165 -1770.499701 -1621.652056 8389 gdb_8390 CN1CC11CC(O)C1 4.74613 1.257800 1.162970 1.2245 72.38 -0.2271 0.0753 0.3024 1087.3311 0.164514 -365.015489 -365.007250 -365.006306 -365.047912 31.464 -1746.617336 -1758.333556 -1769.003092 -1619.841692 8390 gdb_8391 OC1CC11CC(O)C1 4.63984 1.225110 1.128860 0.2651 68.24 -0.2341 0.0709 0.3050 1082.9297 0.152216 -384.900287 -384.891808 -384.890864 -384.933469 31.506 -1686.597982 -1697.275048 -1707.351588 -1567.036183 8391 gdb_8392 CC(=O)C12CC(C1)C2 3.87076 1.669870 1.448180 2.7370 72.66 -0.2368 -0.0155 0.2213 928.9452 0.153563 -347.776311 -347.768596 -347.767651 -347.809690 28.634 -1745.477779 -1756.634889 -1766.710801 -1626.295623 8392 gdb_8393 CC(=O)C12CC(C1)O2 3.94778 1.737040 1.504510 1.7408 65.55 -0.2483 -0.0253 0.2230 878.4970 0.128620 -383.688513 -383.680919 -383.679975 -383.721473 27.783 -1554.050511 -1563.505817 -1572.396364 -1447.720366 8393 gdb_8394 CC(=O)C12CN(C1)C2 4.01901 1.645430 1.429460 2.2779 68.52 -0.2231 -0.0256 0.1975 917.4407 0.141990 -363.797481 -363.789874 -363.788930 -363.830458 27.827 -1610.157974 -1620.493674 -1629.977218 -1497.100932 8394 gdb_8395 NC(=O)C12CC(C1)C2 4.03011 1.686690 1.468790 3.4559 69.01 -0.2373 0.0272 0.2645 896.4065 0.143159 -363.847903 -363.840231 -363.839287 -363.881430 28.373 -1641.798232 -1652.093145 -1661.576689 -1529.086321 8395 gdb_8396 NC(=O)C12CC(C1)O2 4.11313 1.761670 1.532200 2.1692 61.71 -0.2486 0.0196 0.2682 844.1514 0.118691 -399.762578 -399.755275 -399.754331 -399.794751 27.284 -1451.922794 -1460.671525 -1468.969076 -1351.476173 8396 gdb_8397 NC(=O)C12CN(C1)C2 4.18994 1.661570 1.449650 3.4014 64.98 -0.2239 0.0174 0.2413 884.6829 0.131594 -379.869353 -379.861800 -379.860856 -379.903593 27.550 -1506.654129 -1516.134535 -1525.025083 -1400.767005 8397 gdb_8398 [O-]C(=O)C12CC(C1)[NH2+]2 4.06130 1.760990 1.529750 10.2244 62.82 -0.1945 0.0211 0.2156 840.9219 0.120190 -399.729422 -399.722518 -399.721574 -399.761419 25.651 -1431.117106 -1440.116212 -1448.413764 -1330.560043 8398 gdb_8399 CC(C)C12CC(C1)C2 3.51676 1.631360 1.415800 0.2005 82.05 -0.2819 0.0836 0.3655 1010.4736 0.200742 -313.032520 -313.024290 -313.023346 -313.065012 32.285 -2042.241846 -2056.630627 -2069.079151 -1896.017188 8399 gdb_8400 CC(C)C12CC(C1)O2 3.59141 1.729590 1.479550 1.7024 74.84 -0.2311 0.0847 0.3158 952.1084 0.176203 -348.947910 -348.939823 -348.938878 -348.980186 31.311 -1852.815076 -1865.515859 -1876.777763 -1719.569815 8400 gdb_8401 CC(C)C12CN(C1)C2 3.63414 1.614010 1.402540 2.0136 77.98 -0.2227 0.0705 0.2933 996.8438 0.189070 -329.055911 -329.047734 -329.046790 -329.088509 31.501 -1908.315737 -1921.848596 -1933.704124 -1768.534970 8401 gdb_8402 CC(O)C12CC(C1)C2 3.63238 1.636700 1.433170 1.4024 74.94 -0.2568 0.0725 0.3293 965.1435 0.177293 -348.957227 -348.949251 -348.948307 -348.989481 31.075 -1858.661578 -1871.432013 -1882.694545 -1725.402511 8402 gdb_8403 CC(O)C12CC(C1)O2 3.71945 1.758820 1.515990 2.0526 67.71 -0.2431 0.0776 0.3207 900.1436 0.152850 -384.873568 -384.865822 -384.864878 -384.905498 29.926 -1669.831569 -1680.968599 -1691.045139 -1549.484128 8403 gdb_8404 CC(O)C12CN(C1)C2 3.75800 1.615540 1.416790 1.6741 70.95 -0.2240 0.0601 0.2841 952.7591 0.165609 -364.979701 -364.971770 -364.970825 -365.012081 30.310 -1724.160044 -1736.069537 -1746.738445 -1597.357417 8404 gdb_8405 CC1(CC12CCC2)C 3.44416 1.579920 1.367330 0.0893 82.64 -0.2458 0.0862 0.3320 1040.7934 0.199493 -313.056286 -313.047451 -313.046507 -313.089210 33.936 -2057.155225 -2071.164363 -2083.612887 -1911.201651 8405 gdb_8406 CC1(C)CC11CCO1 3.42516 1.674950 1.462890 1.5606 75.56 -0.2195 0.0851 0.3047 974.3220 0.175582 -348.978829 -348.970197 -348.969253 -349.011651 32.375 -1872.217027 -1884.575817 -1895.838348 -1739.314386 8406 gdb_8407 CC1(CC12COC2)C 3.44456 1.595730 1.406230 1.9751 75.10 -0.2387 0.0668 0.3054 991.0891 0.175901 -348.973744 -348.965223 -348.964279 -349.006341 32.049 -1869.026144 -1881.454587 -1892.717119 -1735.982313 8407 gdb_8408 CC1(C2(N1)COC2)C 3.59484 1.601710 1.392590 2.1521 71.67 -0.2387 0.0596 0.2983 975.3848 0.164326 -365.020132 -365.011725 -365.010781 -365.052646 31.373 -1749.530860 -1761.141659 -1771.811195 -1622.812320 8408 gdb_8409 CC1(C2(O1)CCC2)C 3.50072 1.634120 1.410410 1.7375 75.31 -0.2510 0.0766 0.3276 994.0615 0.175158 -348.992109 -348.983487 -348.982543 -349.024801 32.657 -1880.550347 -1892.915411 -1904.177943 -1747.566129 8409 gdb_8410 CC1(C2(O1)COC2)C 3.72285 1.608350 1.382090 2.1237 67.92 -0.2509 0.0651 0.3160 962.7004 0.151328 -384.907435 -384.899036 -384.898092 -384.940019 30.865 -1691.083417 -1701.810683 -1711.887223 -1571.146367 8410 gdb_8411 CC1(O)CC11CCC1 3.32727 1.652680 1.480150 1.2169 75.66 -0.2417 0.0742 0.3160 971.1997 0.175779 -348.981307 -348.972772 -348.971828 -349.013908 32.836 -1873.771994 -1886.191653 -1897.454184 -1740.730674 8411 gdb_8412 CC1(O)CC11CCO1 3.56242 1.680100 1.482660 2.3686 68.69 -0.2209 0.0698 0.2907 932.1664 0.151660 -384.898840 -384.890473 -384.889529 -384.931393 31.317 -1685.689977 -1696.437324 -1706.513863 -1565.733474 8412 gdb_8413 CC1(O)CC11COC1 3.54989 1.618250 1.441590 3.0717 68.20 -0.2387 0.0644 0.3031 942.0588 0.152133 -384.898306 -384.890043 -384.889098 -384.930682 30.957 -1685.354887 -1696.167495 -1706.243407 -1565.287315 8413 gdb_8414 CC1(C)CC2C(O)C12 3.34475 1.839080 1.543190 1.4775 74.56 -0.2450 0.0748 0.3199 923.3104 0.176340 -348.976555 -348.968317 -348.967373 -349.008261 32.629 -1870.790072 -1883.396100 -1894.658631 -1737.187130 8414 gdb_8415 CC1(C)OC2C(O)C12 3.57579 1.908470 1.603180 1.7557 66.96 -0.2331 0.0685 0.3015 868.4212 0.152242 -384.899584 -384.891694 -384.890750 -384.931055 30.983 -1686.156844 -1697.203512 -1707.280052 -1565.521376 8415 gdb_8416 CC1(O)CC2C(O)C12 3.41988 1.858610 1.563390 0.8725 67.43 -0.2400 0.0678 0.3078 877.3402 0.152609 -384.903771 -384.895805 -384.894860 -384.935277 31.494 -1688.784224 -1699.783202 -1709.859114 -1568.170719 8416 gdb_8417 CC1C2CC(C)(C)C12 3.29150 1.752640 1.479940 0.1781 81.86 -0.2464 0.0839 0.3303 988.4199 0.199723 -313.048861 -313.040261 -313.039317 -313.080969 34.020 -2052.495970 -2066.652573 -2079.101097 -1906.030350 8417 gdb_8418 CC1C2CC(C)(O)C12 3.39180 1.823590 1.539800 1.4170 74.90 -0.2473 0.0734 0.3208 930.9359 0.176167 -348.980754 -348.972444 -348.971500 -349.012593 32.800 -1873.424982 -1885.985830 -1897.248361 -1739.905499 8418 gdb_8419 CC1C2N1CC2(C)C 3.40021 1.775840 1.494640 1.6442 78.12 -0.2218 0.0751 0.2969 964.1598 0.188186 -329.086508 -329.078027 -329.077083 -329.118567 33.144 -1927.515630 -1940.857727 -1952.713254 -1787.396636 8419 gdb_8420 CC1C2N1CC2(C)O 3.49871 1.853620 1.557920 1.8071 71.22 -0.2272 0.0633 0.2905 905.3061 0.164474 -365.018170 -365.009955 -365.009011 -365.049964 31.977 -1748.299687 -1760.030968 -1770.700504 -1621.129341 8420 gdb_8421 CC1C2OC(C)(C)C12 3.50728 1.822740 1.535720 1.5005 74.74 -0.2303 0.0870 0.3173 934.0620 0.175435 -348.973387 -348.964993 -348.964049 -349.005372 32.654 -1868.802123 -1881.310260 -1892.572792 -1735.374257 8421 gdb_8422 CN1C2CC(C)(C)C12 3.36680 1.813200 1.531530 1.0329 78.54 -0.2248 0.0806 0.3054 949.3635 0.187743 -329.081777 -329.073292 -329.072348 -329.113803 33.184 -1924.546885 -1937.886471 -1949.741999 -1784.407183 8422 gdb_8423 CN1C2CC(C)(O)C12 3.48312 1.879530 1.590930 2.2889 71.57 -0.2246 0.0694 0.2940 893.8929 0.164146 -365.013030 -365.004808 -365.003863 -365.044840 31.996 -1745.074291 -1756.801179 -1767.470087 -1617.913985 8423 gdb_8424 CC1(C)CC2CC2C1 3.48688 1.652160 1.639510 0.1822 80.51 -0.2610 0.0837 0.3446 957.2297 0.201462 -313.078918 -313.070899 -313.069955 -313.110531 32.468 -2071.357008 -2085.878194 -2098.326718 -1924.580771 8424 gdb_8425 CC1(C)CC2CC2O1 3.72008 1.708260 1.687510 1.3672 73.85 -0.2309 0.0823 0.3132 909.4975 0.176786 -349.005130 -348.997275 -348.996330 -349.036792 31.240 -1888.721141 -1901.567506 -1912.829410 -1755.090590 8425 gdb_8426 CC1(C)CC2CN2C1 3.56584 1.686870 1.662960 1.5412 76.91 -0.2224 0.0809 0.3032 929.5746 0.189828 -329.115259 -329.107379 -329.106435 -329.146813 31.520 -1945.557142 -1959.276371 -1971.131898 -1805.121255 8426 gdb_8427 CC1(C)CC2OC2C1 3.56140 1.730160 1.719530 1.7746 73.42 -0.2550 0.0857 0.3407 897.5102 0.177412 -349.010187 -349.002522 -349.001578 -349.041401 30.783 -1891.894454 -1904.860045 -1916.122577 -1757.982779 8427 gdb_8428 CC1(C)OC2CC2O1 3.86925 1.824380 1.782740 0.9240 66.97 -0.2401 0.0886 0.3287 849.0293 0.152301 -384.931314 -384.923657 -384.922713 -384.962749 29.951 -1706.067704 -1717.260582 -1727.337122 -1585.409646 8428 gdb_8429 CC1(O)CC2CC2C1 3.58440 1.671410 1.661000 1.1932 73.44 -0.2555 0.0769 0.3324 910.6771 0.177750 -349.007726 -348.999977 -348.999032 -349.039086 31.364 -1890.350155 -1903.263035 -1914.524939 -1756.530095 8429 gdb_8430 CC1(O)CC2CN2C1 3.67456 1.705380 1.682310 1.9469 69.88 -0.2239 0.0700 0.2938 884.0310 0.165974 -365.043399 -365.035737 -365.034793 -365.074777 30.486 -1764.131112 -1776.209405 -1786.878941 -1636.699722 8430 gdb_8431 CC1(O)CC2NC2C1 3.62402 1.728690 1.716440 1.3644 70.33 -0.2367 0.0797 0.3164 874.5749 0.166645 -365.053298 -365.045811 -365.044867 -365.084329 30.392 -1770.342824 -1782.530931 -1793.200466 -1642.693688 8431 gdb_8432 CC1(O)CC2OC2C1 3.65059 1.752500 1.741920 1.1484 66.36 -0.2577 0.0758 0.3335 851.3208 0.153742 -384.938555 -384.931137 -384.930193 -384.969600 29.662 -1710.611497 -1721.954349 -1732.030889 -1589.708710 8432 gdb_8433 CC1(C)CC2CC12O 2.69539 2.056530 1.765620 1.1319 74.35 -0.2442 0.0744 0.3186 891.5690 0.175582 -348.980505 -348.972046 -348.971101 -349.012374 33.352 -1873.268732 -1885.736081 -1896.997985 -1739.768075 8433 gdb_8434 CC1(C)OC2CC12O 2.79748 2.121780 1.797010 2.1383 67.32 -0.2268 0.0695 0.2963 848.7278 0.151237 -384.901189 -384.892936 -384.891992 -384.932920 32.059 -1687.163996 -1697.982878 -1708.059418 -1566.691680 8434 gdb_8435 CC1(O)CC2CC12O 2.76603 2.135020 1.804030 2.1995 67.45 -0.2237 0.0641 0.2878 842.7785 0.152156 -384.911301 -384.903196 -384.902252 -384.942893 31.937 -1693.509367 -1704.421121 -1714.497660 -1572.949827 8435 gdb_8436 CC12CC1CC2(C)C 2.61968 2.032840 1.728160 0.2841 81.59 -0.2419 0.0841 0.3260 937.8001 0.199433 -313.056042 -313.047415 -313.046471 -313.088012 34.367 -2057.002112 -2071.141773 -2083.590296 -1910.449895 8436 gdb_8437 CC12CC1CC2(C)O 2.68511 2.091440 1.756870 1.0503 74.78 -0.2378 0.0749 0.3127 892.3058 0.175565 -348.984822 -348.976335 -348.975391 -349.016745 33.370 -1875.977689 -1888.427467 -1899.689999 -1742.510917 8437 gdb_8438 CC12CC1OC2(C)C 2.72068 2.095220 1.763420 1.7235 74.38 -0.2259 0.0829 0.3088 894.2154 0.174943 -348.978764 -348.970249 -348.969305 -349.010748 33.179 -1872.176239 -1884.608447 -1895.870979 -1738.747745 8438 gdb_8439 CC12CN1CC2(C)C 2.70496 2.047560 1.744220 1.6680 77.71 -0.2245 0.0782 0.3027 914.7076 0.187739 -329.095419 -329.086863 -329.085919 -329.127436 33.538 -1933.107363 -1946.402396 -1958.257924 -1792.962013 8439 gdb_8440 CC12CN1CC2(C)O 2.77523 2.108400 1.771990 2.4420 70.98 -0.2238 0.0672 0.2911 869.2935 0.163824 -365.023075 -365.014669 -365.013724 -365.054993 32.567 -1751.377619 -1762.989046 -1773.657954 -1624.285084 8440 gdb_8441 CC12NC1CC2(C)C 2.65641 2.054450 1.753960 1.6800 78.38 -0.2194 0.0799 0.2993 914.8985 0.187941 -329.098161 -329.089645 -329.088701 -329.130067 33.654 -1934.827993 -1948.148126 -1960.003654 -1794.612989 8441 gdb_8442 CC12NC1CC2(C)O 2.71644 2.115980 1.783760 0.6450 71.48 -0.2218 0.0774 0.2993 869.3280 0.164105 -365.026511 -365.018130 -365.017186 -365.058361 32.679 -1753.533740 -1765.160854 -1775.830390 -1626.398534 8442 gdb_8443 CC12OC1CC2(C)C 2.68317 2.068210 1.767700 1.8054 74.34 -0.2424 0.0830 0.3255 897.0851 0.174946 -348.984841 -348.976321 -348.975376 -349.016843 33.107 -1875.989611 -1888.418682 -1899.680586 -1742.572413 8443 gdb_8444 CC12OC1CC2(C)O 2.74151 2.129720 1.797100 1.6744 67.51 -0.2461 0.0717 0.3178 851.8638 0.151133 -384.912235 -384.903873 -384.902929 -384.944162 32.087 -1694.095460 -1704.845944 -1714.922484 -1573.746136 8444 gdb_8445 CC12CC(C1)C(=N)O2 4.03063 1.941130 1.655690 3.2636 69.85 -0.2524 0.0341 0.2865 834.5278 0.143726 -363.867087 -363.860373 -363.859428 -363.897544 27.101 -1653.836365 -1664.732431 -1674.215347 -1539.198001 8445 gdb_8446 CC12CC(C1)C(=O)C2 4.13178 1.773270 1.558270 3.1833 71.75 -0.2318 -0.0032 0.2286 876.2447 0.154909 -347.823449 -347.816499 -347.815555 -347.854176 27.992 -1775.057299 -1786.694453 -1796.770993 -1654.210988 8446 gdb_8447 CC12CC(C1)C(=O)N2 4.07859 1.870770 1.614970 3.9444 68.35 -0.2367 0.0232 0.2598 842.5786 0.143737 -363.882703 -363.875888 -363.874943 -363.913207 27.508 -1663.635546 -1674.468233 -1683.951149 -1549.026674 8447 gdb_8448 CC12CC(C1)C(=O)O2 4.05357 1.946600 1.664270 4.4569 64.52 -0.2605 0.0159 0.2765 815.1509 0.131602 -383.768635 -383.762068 -383.761124 -383.799026 26.120 -1604.327787 -1614.427545 -1623.318092 -1496.385572 8448 gdb_8449 CC12CC(O1)C(=O)C2 4.36688 1.811650 1.601920 3.1718 64.41 -0.2310 -0.0172 0.2138 833.0872 0.130371 -383.741857 -383.735017 -383.734073 -383.772575 26.880 -1587.524351 -1597.452799 -1606.343346 -1479.787331 8449 gdb_8450 OC12CC(C1)C(=O)C2 4.21607 1.801030 1.582520 2.3419 64.40 -0.2389 -0.0091 0.2298 825.7191 0.131315 -383.748750 -383.742079 -383.741135 -383.779238 26.842 -1591.849771 -1601.884267 -1610.774815 -1483.968424 8450 gdb_8451 CC1=CC2(C)CC1C2 4.09853 1.681050 1.482910 0.1885 80.89 -0.2108 0.0257 0.2365 957.7274 0.177410 -311.852095 -311.844439 -311.843495 -311.883372 30.674 -1929.366154 -1942.338020 -1953.600552 -1795.750035 8451 gdb_8452 CC1=CC2(C)CC1O2 4.35716 1.708930 1.517480 1.7573 73.05 -0.2219 0.0124 0.2342 915.0390 0.153048 -347.772057 -347.764515 -347.763571 -347.803351 29.489 -1742.808356 -1754.074025 -1764.150565 -1622.317843 8452 gdb_8453 CC1=CC2(O)CC1C2 4.19498 1.701800 1.504240 1.5149 73.16 -0.2170 0.0199 0.2369 906.4066 0.153829 -347.777803 -347.770426 -347.769482 -347.808836 29.531 -1746.414023 -1757.783231 -1767.859770 -1625.759730 8453 gdb_8454 CC12CC(C1)C(O)C2 3.81369 1.737060 1.568450 1.3408 74.50 -0.2560 0.0831 0.3391 912.6234 0.178438 -349.001471 -348.994000 -348.993056 -349.032530 30.381 -1886.425086 -1899.512414 -1910.774945 -1752.416146 8454 gdb_8455 CC12CC(O1)C(O)C2 3.89077 1.824120 1.663900 2.2269 66.91 -0.2419 0.0826 0.3246 855.4821 0.154593 -384.928271 -384.921172 -384.920228 -384.959089 28.705 -1704.158194 -1715.701222 -1725.777762 -1583.112963 8455 gdb_8456 CC1CC2(C)CC1C2 3.75430 1.694540 1.526180 0.0764 81.66 -0.2855 0.0877 0.3732 970.2513 0.202022 -313.075988 -313.068278 -313.067333 -313.107220 31.573 -2069.518407 -2084.233493 -2096.681389 -1922.503088 8456 gdb_8457 CC1CC2(C)CC1O2 3.86311 1.770790 1.607240 1.5867 74.31 -0.2398 0.0897 0.3295 914.9159 0.177695 -349.001683 -348.994126 -348.993182 -349.032866 30.350 -1886.558118 -1899.591480 -1910.854011 -1752.626989 8457 gdb_8458 CC1CC2(O)CC1C2 3.83946 1.717930 1.546540 1.3363 74.07 -0.2503 0.0785 0.3289 918.9575 0.178531 -349.001986 -348.994553 -348.993609 -349.032979 30.405 -1886.748253 -1899.859426 -1911.121958 -1752.697898 8458 gdb_8459 CC1CC2(O)CN1C2 3.94353 1.771840 1.585230 0.6886 70.47 -0.2257 0.0683 0.2940 887.0205 0.167128 -365.030785 -365.023600 -365.022656 -365.061545 29.412 -1756.215713 -1768.593328 -1779.262864 -1628.396523 8459 gdb_8460 CC1OC2(C)CC1C2 3.69168 1.856730 1.624280 1.3411 74.88 -0.2325 0.0930 0.3255 905.0254 0.177633 -349.000218 -348.992704 -348.991759 -349.031312 30.358 -1885.638817 -1898.699162 -1909.961066 -1751.651840 8460 gdb_8461 OC1CC2(O)CC1C2 3.91010 1.758720 1.588270 1.7064 67.00 -0.2479 0.0743 0.3222 862.2058 0.154884 -384.927366 -384.920161 -384.919217 -384.958205 29.236 -1703.590299 -1715.066811 -1725.143350 -1582.558245 8461 gdb_8462 CC12CC(=O)C1(C)N2 3.01970 2.013810 1.505030 3.9097 69.85 -0.2295 -0.0106 0.2189 894.4914 0.140635 -363.848659 -363.840552 -363.839608 -363.880798 30.261 -1642.272629 -1652.294575 -1661.778119 -1528.689735 8462 gdb_8463 CC12CC(=O)C1(C)O2 3.09659 2.030640 1.491450 3.1338 65.94 -0.2372 -0.0215 0.2156 881.5831 0.127626 -383.734138 -383.726026 -383.725082 -383.766391 29.742 -1582.680609 -1591.810865 -1600.701413 -1475.906816 8463 gdb_8464 CC12CC1(C)C(=N)O2 2.90921 2.106140 1.569640 2.9374 70.53 -0.2528 0.0258 0.2786 883.4288 0.140944 -363.850707 -363.842697 -363.841753 -363.882658 30.076 -1643.557768 -1653.640582 -1663.124126 -1529.856902 8464 gdb_8465 CC12CC1(C)C(=O)C2 2.93002 1.994130 1.517310 3.3756 73.38 -0.2343 -0.0017 0.2326 911.5078 0.152285 -347.812167 -347.803912 -347.802968 -347.844487 30.905 -1767.977742 -1778.795997 -1788.872537 -1648.131053 8465 gdb_8466 CC12CC1(C)C(=O)N2 2.99441 2.029400 1.541420 3.7860 69.36 -0.2377 0.0145 0.2522 887.0160 0.141387 -363.871242 -363.863239 -363.862295 -363.903156 30.074 -1656.443665 -1666.530872 -1676.014416 -1542.719581 8466 gdb_8467 CC12CC1(C)C(=O)O2 2.90856 2.118180 1.578950 4.4224 65.19 -0.2648 0.0077 0.2725 864.3477 0.128905 -383.754261 -383.746387 -383.745443 -383.786183 29.058 -1595.307973 -1604.587576 -1613.478124 -1488.326474 8467 gdb_8468 CC12CC1(N)C(=N)O2 2.95805 2.123840 1.586750 1.8755 67.09 -0.2376 0.0227 0.2602 857.4186 0.130352 -379.895787 -379.888024 -379.887079 -379.927412 29.535 -1523.241702 -1532.590331 -1541.480251 -1415.713642 8468 gdb_8469 CC12CC1(N)C(=O)O2 2.95560 2.135550 1.596110 3.5403 61.75 -0.2418 0.0047 0.2465 838.3515 0.118313 -399.799033 -399.791422 -399.790478 -399.830590 28.534 -1474.798635 -1483.354092 -1491.651644 -1373.965468 8469 gdb_8470 CC12CC1(O)C(=N)N2 2.99997 2.083810 1.574920 2.9552 67.63 -0.2173 0.0157 0.2330 858.1128 0.129660 -379.882661 -379.874788 -379.873844 -379.914430 29.916 -1515.005019 -1524.284622 -1533.175169 -1407.567320 8470 gdb_8471 CC12CC1(O)C(=N)O2 3.01160 2.121650 1.596020 2.4822 63.60 -0.2570 0.0189 0.2759 839.1533 0.117274 -399.769350 -399.761663 -399.760719 -399.800936 28.888 -1456.172285 -1464.680052 -1472.977604 -1355.357317 8471 gdb_8472 CC12CC1(O)C(=O)C2 3.02405 2.012110 1.545520 3.3974 66.37 -0.2337 -0.0076 0.2261 866.8526 0.128647 -383.732205 -383.724263 -383.723319 -383.764150 29.716 -1581.467635 -1590.704567 -1599.595115 -1474.500568 8472 gdb_8473 CC12CC1(O)C(=O)N2 3.10371 2.042880 1.568670 3.6346 62.33 -0.2359 0.0070 0.2429 842.5592 0.117697 -399.790177 -399.782485 -399.781541 -399.821746 28.901 -1469.241415 -1477.746044 -1486.043596 -1368.415779 8473 gdb_8474 CC12CC1(O)C(=O)O2 3.00310 2.134730 1.605070 4.1646 58.31 -0.2616 0.0001 0.2618 820.3610 0.105323 -419.672324 -419.664826 -419.663882 -419.703803 27.805 -1407.558535 -1415.296349 -1423.000904 -1313.413988 8474 gdb_8475 CC12CC1(O)CC2=O 2.98345 2.025520 1.514600 3.9658 66.46 -0.2338 -0.0053 0.2285 869.7947 0.128290 -383.731985 -383.723744 -383.722800 -383.764702 29.933 -1581.329583 -1590.378890 -1599.269437 -1474.846953 8475 gdb_8476 OC12CC1(O)C(=O)C2 3.05699 2.051830 1.540300 3.8334 59.47 -0.2344 -0.0106 0.2237 825.7838 0.104709 -419.650666 -419.642917 -419.641973 -419.682505 28.679 -1393.967945 -1401.548254 -1409.252810 -1300.049301 8476 gdb_8477 CC12CC(O)C1(C)N2 2.85767 1.950680 1.543540 1.0128 72.29 -0.2169 0.0774 0.2943 924.2155 0.164204 -365.027309 -365.018740 -365.017795 -365.059609 32.634 -1754.034492 -1765.543635 -1776.212543 -1627.181665 8477 gdb_8478 CC12CC(O)C1(C)O2 2.91658 1.963750 1.529640 1.7033 68.35 -0.2403 0.0709 0.3112 911.4571 0.151112 -384.914809 -384.906221 -384.905277 -384.947235 32.169 -1695.710668 -1706.319335 -1716.395875 -1575.674471 8478 gdb_8479 CC12CC1(C)C(O)C2 2.76649 1.911990 1.539440 1.6654 75.41 -0.2407 0.0732 0.3139 946.9565 0.175768 -348.985369 -348.976724 -348.975780 -349.017766 33.234 -1876.320936 -1888.671568 -1899.934100 -1743.151604 8479 gdb_8480 CC12CC1(O)C(O)C2 2.85349 1.957810 1.594530 1.8200 68.33 -0.2217 0.0614 0.2831 893.9433 0.152510 -384.909707 -384.901525 -384.900581 -384.941684 31.602 -1692.509117 -1703.372553 -1713.449093 -1572.191169 8480 gdb_8481 CC12CC1(O)CC2O 2.83899 1.943260 1.554640 1.9113 68.21 -0.2454 0.0748 0.3203 899.5276 0.152157 -384.908644 -384.900268 -384.899324 -384.940819 32.075 -1691.842075 -1702.583774 -1712.660314 -1571.648374 8481 gdb_8482 CC1CC2(C)CC12C 2.88242 1.839580 1.434180 0.3167 82.66 -0.2341 0.0840 0.3181 1014.2781 0.199299 -313.060515 -313.051594 -313.050650 -313.093035 34.527 -2059.808960 -2073.764133 -2086.212656 -1913.601873 8482 gdb_8483 CC1CC2(C)CC12O 2.99451 1.848890 1.455510 1.0296 75.41 -0.2357 0.0795 0.3153 969.3101 0.175637 -348.984135 -348.975428 -348.974484 -349.016516 33.419 -1875.546590 -1887.858316 -1899.120848 -1742.367217 8483 gdb_8484 CC1CC2(C)OC12C 2.99668 1.922940 1.454700 1.8073 75.46 -0.2364 0.0887 0.3252 969.2818 0.174785 -348.992357 -348.983543 -348.982599 -349.024911 33.329 -1880.705969 -1892.950552 -1904.213084 -1747.635155 8484 gdb_8485 CC1CC2(O)CC12C 2.91932 1.876370 1.461830 0.9990 75.25 -0.2384 0.0807 0.3191 962.3559 0.175649 -348.983388 -348.974716 -348.973772 -349.015713 33.399 -1875.077841 -1887.411530 -1898.674062 -1741.863328 8485 gdb_8486 CC1CC2(O)CC12O 2.98441 1.894650 1.470110 2.0165 67.90 -0.2199 0.0677 0.2876 921.3523 0.151592 -384.903835 -384.895190 -384.894245 -384.936642 32.432 -1688.824384 -1699.397283 -1709.473195 -1569.027269 8486 gdb_8487 CC1OC2(C)CC12C 2.82317 1.972490 1.490320 1.6459 75.56 -0.2223 0.0851 0.3074 962.8658 0.175002 -348.983282 -348.974539 -348.973594 -349.015734 33.207 -1875.011325 -1887.300461 -1898.562365 -1741.876505 8487 gdb_8488 CC1OC2(C)CC12O 2.92164 1.982650 1.510720 1.9630 68.49 -0.2231 0.0742 0.2973 918.4079 0.151345 -384.904936 -384.896470 -384.895526 -384.937146 32.061 -1689.515272 -1700.200495 -1710.277035 -1569.343533 8488 gdb_8489 CN1CC2(O)CC12C 3.02627 1.949140 1.523730 1.8014 72.34 -0.2020 0.0773 0.2793 920.6884 0.163712 -365.014934 -365.006380 -365.005435 -365.047150 32.585 -1746.269068 -1757.787623 -1768.456531 -1619.363531 8489 gdb_8490 OC1CC2(O)CC12O 3.02862 1.946350 1.500600 1.0458 61.00 -0.2254 0.0683 0.2938 867.5098 0.128308 -420.829366 -420.821111 -420.820167 -420.861621 31.045 -1505.761184 -1514.801078 -1523.691626 -1398.732621 8490 gdb_8491 CC12CC(O1)C2(C)C 2.68413 2.010080 1.925470 1.7900 75.12 -0.2304 0.0862 0.3166 883.6457 0.174990 -348.950524 -348.942093 -348.941149 -348.982531 32.848 -1854.455385 -1866.940304 -1878.202835 -1721.041324 8491 gdb_8492 CC1(C)C2CC1(O)C2 2.63597 2.022470 1.940800 1.1347 75.04 -0.2553 0.0801 0.3354 875.5415 0.176270 -348.956517 -348.948181 -348.947237 -348.988696 32.615 -1858.216046 -1870.760579 -1882.023110 -1724.909917 8492 gdb_8493 CC1(C)N2CC1(O)C2 2.68075 2.057040 1.961820 1.4640 71.63 -0.2376 0.0714 0.3090 853.0232 0.164578 -364.984901 -364.976611 -364.975666 -365.017139 31.870 -1727.423090 -1739.107308 -1749.776216 -1600.531358 8493 gdb_8494 CC1(O)C2CC1(C)C2 2.62871 2.068180 1.940040 1.2340 75.36 -0.2523 0.0750 0.3272 873.1292 0.176142 -348.962829 -348.954608 -348.953664 -348.994515 32.631 -1862.176883 -1874.793579 -1886.056111 -1728.561392 8494 gdb_8495 CC12CC(O1)C2(C)O 2.73763 2.073500 1.979400 1.6033 68.13 -0.2315 0.0699 0.3013 834.8526 0.151278 -384.882419 -384.874256 -384.873312 -384.914087 31.730 -1675.385652 -1686.261010 -1696.337550 -1554.873803 8495 gdb_8496 CC1(O)C2CC1(O)C2 2.70811 2.079270 1.984950 1.8846 67.76 -0.2481 0.0683 0.3165 827.4490 0.152890 -384.890758 -384.882921 -384.881976 -384.922071 31.270 -1680.618449 -1691.698376 -1701.774288 -1559.883835 8496 gdb_8497 CC12CC(C1)C2(C)C 2.57325 1.987160 1.888650 0.2161 82.46 -0.2745 0.0865 0.3609 923.9935 0.199719 -313.028842 -313.020224 -313.019280 -313.061232 33.811 -2039.933868 -2054.079175 -2066.527699 -1893.645204 8497 gdb_8498 CC12CC3(C)C1CC23 3.76813 2.006680 1.594330 0.0608 79.89 -0.2718 0.1012 0.3730 894.5913 0.176607 -311.810583 -311.803002 -311.802058 -311.841635 30.488 -1903.317001 -1916.335930 -1927.598461 -1769.559692 8498 gdb_8499 CC12CC3(C)C1CN23 3.92874 2.060130 1.654400 1.5892 76.24 -0.2226 0.0975 0.3202 859.8469 0.164943 -327.845992 -327.838522 -327.837578 -327.876951 29.782 -1776.932296 -1789.131698 -1799.801234 -1649.494003 8499 gdb_8500 CC12CC3(C)C1OC23 3.89642 2.021520 1.595980 1.7982 72.17 -0.2277 0.0856 0.3132 863.0188 0.152508 -347.724848 -347.717460 -347.716516 -347.755818 29.179 -1713.184284 -1724.546589 -1734.623129 -1592.490458 8500 gdb_8501 CC12CC3(O)C1CC23 3.81471 2.058080 1.627110 1.4100 72.21 -0.2510 0.0821 0.3331 842.1383 0.153309 -347.736817 -347.729573 -347.728629 -347.767552 29.184 -1720.694939 -1732.147606 -1742.224145 -1599.853648 8501 gdb_8502 CC12CC3(O)C1NC23 3.88750 2.066940 1.627270 2.0135 68.47 -0.2199 0.0746 0.2945 824.7398 0.142108 -363.771548 -363.764436 -363.763491 -363.802220 28.383 -1593.884783 -1604.531100 -1614.014016 -1479.381333 8502 gdb_8503 CC12CC3(O)C1OC23 3.92507 2.071920 1.624000 2.8171 64.56 -0.2281 0.0727 0.3008 812.3408 0.128944 -383.648051 -383.640940 -383.639996 -383.678789 27.975 -1528.660242 -1538.418635 -1547.309182 -1420.935772 8503 gdb_8504 CC12NC3(C)C1NC23 3.79042 2.081260 1.623270 1.4829 72.43 -0.2189 0.0779 0.2968 852.3276 0.153913 -343.882961 -343.875606 -343.874662 -343.913925 29.043 -1651.526504 -1662.908890 -1672.985430 -1530.468723 8504 gdb_8505 CC12NC3(C)C1OC23 3.83094 2.085160 1.620430 1.3973 68.54 -0.2316 0.0660 0.2976 839.5306 0.140879 -363.760570 -363.753256 -363.752312 -363.791543 28.574 -1586.995989 -1597.515550 -1606.999093 -1472.681419 8505 gdb_8506 CC12OC3(C)C1CC23 3.66889 2.140540 1.650010 1.5488 72.09 -0.2233 0.0959 0.3192 848.1608 0.152264 -347.731455 -347.724006 -347.723061 -347.762500 29.382 -1717.330236 -1728.654263 -1738.730175 -1596.683473 8506 gdb_8507 CC12OC3(C)C1NC23 3.72367 2.145810 1.646180 1.2704 68.55 -0.2313 0.0720 0.3033 832.3784 0.140851 -363.763988 -363.756666 -363.755722 -363.794965 28.630 -1589.140815 -1599.655355 -1609.138899 -1474.828755 8507 gdb_8508 CC12OC3(C)C1OC23 3.75423 2.150740 1.642120 0.2160 64.80 -0.2384 0.0640 0.3024 819.8883 0.127755 -383.640772 -383.633495 -383.632551 -383.671756 28.153 -1524.092604 -1533.746830 -1542.637378 -1416.522501 8508 gdb_8509 OC12CC3(O)C1CC23 3.86541 2.107540 1.658390 1.2678 64.59 -0.2516 0.0693 0.3208 791.3467 0.129906 -383.660055 -383.653145 -383.652200 -383.690479 27.924 -1536.192860 -1546.077382 -1554.967302 -1428.271352 8509 gdb_8510 OC12CC3(O)C1NC23 3.91667 2.124260 1.654940 1.7022 60.66 -0.2264 0.0651 0.2915 774.2400 0.118718 -399.695690 -399.688978 -399.688034 -399.725989 27.028 -1409.949972 -1419.069560 -1427.367112 -1308.327400 8510 gdb_8511 OC12CC3(O)C1OC23 3.95376 2.121920 1.650530 3.2770 57.00 -0.2271 0.0608 0.2879 763.4052 0.105323 -419.568356 -419.561530 -419.560586 -419.598840 26.807 -1342.317680 -1350.477179 -1358.181735 -1247.548760 8511 gdb_8512 CC12CC3(C)CC1C23 4.13444 1.796730 1.569200 0.2684 79.13 -0.2364 0.0947 0.3311 917.1513 0.177106 -311.833634 -311.826077 -311.825133 -311.864654 30.549 -1917.781711 -1930.815700 -1942.078232 -1784.004322 8512 gdb_8513 CC12CC3(C)CC1N23 4.14715 1.876080 1.629680 1.5723 75.26 -0.2348 0.0914 0.3262 881.7730 0.165626 -327.888608 -327.881136 -327.880191 -327.919629 29.664 -1803.674219 -1815.872367 -1826.541275 -1676.274832 8513 gdb_8514 CC12CC3(C)CN1C23 4.31408 1.811690 1.589940 1.7431 75.33 -0.2280 0.0853 0.3134 893.9474 0.165381 -327.874180 -327.866706 -327.865762 -327.905199 29.722 -1794.620519 -1806.817412 -1817.486947 -1667.219877 8514 gdb_8515 CC12CC3(C)OC1C23 4.51218 1.800610 1.604070 1.7106 71.56 -0.2217 0.0849 0.3066 875.4058 0.152708 -347.750898 -347.743503 -347.742559 -347.781868 29.298 -1729.530893 -1740.888806 -1750.965346 -1608.837067 8515 gdb_8516 CC12CC3(O)C(O1)C23 4.56738 1.835580 1.632050 0.5874 63.80 -0.2171 0.0738 0.2909 822.1660 0.129188 -383.671517 -383.664488 -383.663543 -383.702111 28.074 -1543.385368 -1553.195217 -1562.085137 -1435.570537 8516 gdb_8517 CC12CC3(O)CC1C23 4.20566 1.828230 1.598450 1.0947 71.59 -0.2336 0.0779 0.3115 865.5559 0.153335 -347.758399 -347.751008 -347.750064 -347.789366 29.503 -1734.237838 -1745.598261 -1755.674801 -1613.542130 8517 gdb_8518 CC12CC3(O)CN1C23 4.37010 1.847080 1.619830 2.0764 67.91 -0.2250 0.0683 0.2933 842.1404 0.141490 -363.798328 -363.790950 -363.790006 -363.829475 28.721 -1610.689474 -1621.168874 -1630.652418 -1496.484091 8518 gdb_8519 CC12CC3C1C3(O)C2 4.18974 1.830410 1.596080 1.1197 71.43 -0.2383 0.0825 0.3209 864.1116 0.153550 -347.755139 -347.747924 -347.746980 -347.785815 29.365 -1732.192159 -1743.663023 -1753.739563 -1611.313845 8519 gdb_8520 CC12OC3(C)CC1C23 4.05513 1.961140 1.657070 1.4924 71.70 -0.2225 0.0911 0.3136 857.0134 0.152715 -347.755177 -347.747798 -347.746854 -347.786128 29.309 -1732.216004 -1743.583957 -1753.660497 -1611.510255 8520 gdb_8521 OC12CC3(O)CC1C23 4.26335 1.862910 1.625780 2.3052 64.01 -0.2412 0.0734 0.3146 813.2214 0.129750 -383.679391 -383.672354 -383.671410 -383.709990 28.322 -1548.326374 -1558.131202 -1567.021750 -1440.514680 8521 gdb_8522 CC1(C)C2C3CC2C13 4.27682 1.875790 1.585860 0.0935 79.06 -0.2813 0.0891 0.3705 892.4346 0.176965 -311.800079 -311.792765 -311.791821 -311.830888 29.828 -1896.725646 -1909.912120 -1921.174652 -1762.815853 8522 gdb_8523 CC1(C)C2C3CC2N13 4.35947 1.952850 1.648040 1.5664 75.52 -0.2241 0.0847 0.3088 856.6701 0.165194 -327.834670 -327.827411 -327.826466 -327.865498 29.181 -1769.827639 -1782.159445 -1792.828354 -1642.307142 8523 gdb_8524 CC1(C)C2C3CN2C13 4.32159 1.939700 1.623850 1.5980 75.64 -0.2269 0.0833 0.3101 863.2318 0.165334 -327.832328 -327.825130 -327.824185 -327.863046 29.024 -1768.358013 -1780.728097 -1791.397005 -1640.768490 8524 gdb_8525 CC1(C)C2C3OC2C13 4.39928 1.876000 1.595520 2.0589 70.59 -0.2281 0.0705 0.2987 853.5102 0.152572 -347.712072 -347.704935 -347.703991 -347.742807 28.648 -1705.167229 -1716.687039 -1726.763578 -1584.325938 8525 gdb_8526 CC1(O)C2C3CC2C13 4.47184 1.897170 1.619030 1.3619 71.83 -0.2519 0.0764 0.3284 845.4109 0.153422 -347.729652 -347.722608 -347.721664 -347.760226 28.621 -1716.198837 -1727.777006 -1737.853545 -1595.256517 8526 gdb_8527 CC1(O)C2C3CN2C13 4.56404 1.954130 1.655320 2.0915 68.05 -0.2399 0.0764 0.3164 816.0035 0.142243 -363.763665 -363.756918 -363.755974 -363.794027 27.379 -1588.938129 -1599.813488 -1609.297031 -1474.240152 8527 gdb_8528 CC1(O)C2C3OC2C13 4.61093 1.894910 1.627620 2.7294 63.49 -0.2281 0.0644 0.2925 807.2912 0.129013 -383.640783 -383.633924 -383.632980 -383.671282 27.437 -1524.099507 -1534.016032 -1542.906579 -1416.225062 8528 gdb_8529 CC12CC3C1C(O)C23 3.35371 2.208060 1.616120 1.7167 71.86 -0.2505 0.0629 0.3133 840.5906 0.153399 -347.730213 -347.722819 -347.721874 -347.761538 28.892 -1716.550870 -1727.909410 -1737.985322 -1596.079809 8529 gdb_8530 CC12CN3C1C(O)C23 3.35120 2.319250 1.663000 1.5633 68.41 -0.2303 0.0605 0.2908 811.0754 0.141956 -363.761110 -363.754036 -363.753092 -363.791863 27.921 -1587.334844 -1598.005007 -1607.488550 -1472.882222 8530 gdb_8531 CC12OC3C1C(O)C23 3.51764 2.260730 1.677610 2.3526 64.16 -0.2267 0.0713 0.2980 790.5530 0.129314 -383.647227 -383.640249 -383.639305 -383.677929 27.486 -1528.143175 -1537.985026 -1546.875573 -1420.396114 8531 gdb_8532 CC1C2C3CC2(C)C13 3.85580 1.863220 1.516120 0.2188 79.71 -0.2774 0.0977 0.3751 926.8206 0.177106 -311.805404 -311.797958 -311.797013 -311.836459 29.919 -1900.067132 -1913.170775 -1924.432679 -1766.311706 8532 gdb_8533 CC1C2C3CC2(C)N13 3.93218 1.944790 1.578710 1.5824 76.14 -0.2230 0.0942 0.3171 888.6080 0.165288 -327.840965 -327.833585 -327.832641 -327.871969 29.310 -1773.777808 -1786.033686 -1796.703222 -1646.367753 8533 gdb_8534 CC1C2C3CC2(O)C13 3.98035 1.885840 1.543070 1.2742 72.08 -0.2534 0.0789 0.3323 877.8485 0.153710 -347.732251 -347.725120 -347.724176 -347.763026 28.672 -1717.829733 -1729.353308 -1739.429848 -1597.013543 8534 gdb_8535 CC1C2C3OC2(C)C13 4.22917 1.815700 1.530130 1.8795 71.54 -0.2251 0.0847 0.3098 891.8071 0.152643 -347.721753 -347.714428 -347.713484 -347.752817 28.822 -1711.242143 -1722.643982 -1732.720521 -1590.607303 8535 gdb_8536 CC1C2N3CC2(C)C13 3.97082 1.881870 1.533580 1.8598 76.02 -0.2246 0.0919 0.3165 905.5753 0.165339 -327.837680 -327.830292 -327.829347 -327.868746 29.225 -1771.716441 -1783.967299 -1794.636207 -1644.345291 8536 gdb_8537 CC1C2N3CC2(O)C13 4.09305 1.904730 1.560070 1.6499 68.74 -0.2412 0.0722 0.3133 856.5860 0.142011 -363.766823 -363.759771 -363.758827 -363.797579 27.898 -1590.919803 -1601.603771 -1611.087314 -1476.469064 8537 gdb_8538 CN1C2C3CC2(C)C13 3.34266 2.245050 1.627220 1.2317 76.36 -0.2036 0.0935 0.2971 861.2294 0.164771 -327.829152 -327.821623 -327.820679 -327.860460 29.486 -1766.365044 -1778.527423 -1789.196959 -1639.145752 8538 gdb_8539 CN1C2C3NC2(C)C13 3.44512 2.237600 1.643200 1.5744 72.39 -0.2095 0.0774 0.2869 838.9252 0.153443 -343.864878 -343.857530 -343.856586 -343.895992 28.720 -1640.179259 -1651.566037 -1661.642577 -1519.215604 8539 gdb_8540 CN1C2C3OC2(C)C13 3.53785 2.224880 1.653530 1.6432 68.29 -0.2182 0.0726 0.2908 821.6779 0.140324 -363.744660 -363.737363 -363.736419 -363.775752 28.281 -1577.012321 -1587.542549 -1597.026093 -1462.772425 8540 gdb_8541 OC1C2C3CC2(O)C13 4.02470 1.920720 1.562530 2.4435 64.30 -0.2502 0.0656 0.3158 825.1152 0.130402 -383.657572 -383.650763 -383.649819 -383.688077 27.366 -1534.634755 -1544.582656 -1553.473203 -1426.764076 8541 gdb_8542 OC1C2N3CC2(O)C13 4.17409 1.942380 1.586270 2.5266 60.93 -0.2537 0.0609 0.3146 801.8492 0.118957 -399.693045 -399.686456 -399.685512 -399.723415 26.268 -1408.290211 -1417.486983 -1425.784534 -1306.712191 8542 gdb_8543 CC12CC3CC(C1)C23 3.79459 2.158540 1.782960 0.1776 77.90 -0.2541 0.0902 0.3443 833.4919 0.178897 -311.837700 -311.830941 -311.829997 -311.867967 28.261 -1920.333162 -1933.867904 -1945.130435 -1786.083259 8543 gdb_8544 CC12CC3CC(C1)N23 3.88047 2.237590 1.844910 1.6211 73.89 -0.2185 0.0780 0.2964 802.1846 0.167382 -327.882546 -327.875881 -327.874937 -327.912779 27.427 -1799.870260 -1812.574807 -1823.244342 -1671.976395 8544 gdb_8545 CC12CC3CC(O1)C23 3.97598 2.249370 1.862540 1.6221 70.79 -0.2334 0.0804 0.3137 783.5760 0.154763 -347.764905 -347.758374 -347.757430 -347.795036 26.855 -1738.320412 -1750.220492 -1760.297032 -1617.100106 8545 gdb_8546 CC12CC3CN(C1)C23 3.90193 2.208610 1.816920 1.5887 74.16 -0.2026 0.0814 0.2840 806.7524 0.167399 -327.869181 -327.862570 -327.861626 -327.899365 27.286 -1791.483602 -1804.222034 -1814.891570 -1663.558989 8546 gdb_8547 CC12CC3OC(C1)C23 3.95906 2.200180 1.828290 1.8147 70.66 -0.2351 0.0763 0.3114 788.5537 0.154885 -347.760928 -347.754448 -347.753503 -347.791008 26.725 -1735.824808 -1747.756892 -1757.832804 -1614.572499 8547 gdb_8548 CC12CN3CC(O1)C23 4.09420 2.295730 1.895330 0.8025 67.17 -0.2109 0.0643 0.2752 758.1040 0.143114 -363.794148 -363.787746 -363.786802 -363.824214 25.950 -1608.066486 -1619.158335 -1628.641879 -1493.182766 8548 gdb_8549 OC12CC3CC(C1)C23 3.84672 2.210800 1.819820 1.1535 70.48 -0.2418 0.0783 0.3201 783.7106 0.155120 -347.764276 -347.757688 -347.756744 -347.794455 27.251 -1737.925709 -1749.790021 -1759.866561 -1616.735523 8549 gdb_8550 OC12CC3CN(C1)C23 3.95217 2.264740 1.855770 2.3333 66.90 -0.2055 0.0691 0.2746 757.1218 0.143498 -363.794871 -363.788372 -363.787428 -363.825097 26.325 -1608.520175 -1619.551156 -1629.034699 -1493.736856 8550 gdb_8551 OC12CC3OC(C1)C23 4.01547 2.254630 1.867910 1.2493 63.32 -0.2419 0.0655 0.3075 738.8765 0.131105 -383.686896 -383.680600 -383.679656 -383.716868 25.691 -1553.035829 -1563.305642 -1572.196189 -1444.830687 8551 gdb_8552 CC12CC3CC1(C)C23 2.76318 2.606540 1.657230 0.3335 78.98 -0.2333 0.0936 0.3269 868.9893 0.177319 -311.831735 -311.824136 -311.823191 -311.862885 30.417 -1916.590071 -1929.597705 -1940.859609 -1782.894259 8552 gdb_8553 CC12CC3CC1(C)N23 2.80661 2.722630 1.685660 1.6328 75.04 -0.2329 0.0930 0.3260 842.3115 0.165760 -327.886315 -327.878773 -327.877829 -327.917535 29.595 -1802.235341 -1814.389563 -1825.059098 -1674.960828 8553 gdb_8554 CC12CC3CC1(O)C23 2.89423 2.628990 1.705130 1.3277 71.54 -0.2261 0.0764 0.3025 817.2771 0.153846 -347.755493 -347.748272 -347.747328 -347.786230 29.163 -1732.414297 -1743.881396 -1753.957936 -1611.574261 8554 gdb_8555 CC12CC3OC1(C)C23 2.79236 2.711540 1.705930 1.7559 71.45 -0.2201 0.0867 0.3068 825.9958 0.153007 -347.749544 -347.742143 -347.741199 -347.780591 29.111 -1728.681246 -1740.035394 -1750.111933 -1608.035738 8555 gdb_8556 CC12CN3CC1(C)C23 2.83157 2.630030 1.669560 1.9698 75.09 -0.2150 0.0789 0.2939 847.4804 0.165721 -327.859178 -327.851687 -327.850743 -327.890297 29.543 -1785.206629 -1797.392854 -1808.062389 -1657.868738 8556 gdb_8557 CC12CN3CC1(O)C23 2.97022 2.649410 1.718610 1.1978 67.76 -0.2184 0.0654 0.2838 795.8652 0.142244 -363.782144 -363.775048 -363.774104 -363.812836 28.260 -1600.533868 -1611.190226 -1620.673769 -1486.042968 8557 gdb_8558 CC12OC3CC1(O)C23 2.84354 2.786920 1.744370 0.8336 63.91 -0.2150 0.0670 0.2820 777.2126 0.129496 -383.671457 -383.664404 -383.663460 -383.702143 27.870 -1543.347718 -1553.142506 -1562.033053 -1435.590617 8558 gdb_8559 OC12CC3CC1(O)C23 3.00221 2.668610 1.749720 1.5450 63.91 -0.2182 0.0575 0.2757 766.9342 0.130444 -383.676722 -383.669919 -383.668975 -383.707045 27.737 -1546.651553 -1556.603218 -1565.493765 -1438.666666 8559 gdb_8560 OC12CN3CC1(O)C23 3.07944 2.691360 1.764340 2.3084 60.63 -0.2185 0.0476 0.2660 745.7233 0.118754 -399.702935 -399.696240 -399.695296 -399.733227 26.867 -1414.496275 -1423.626531 -1431.924082 -1312.869310 8560 gdb_8561 N=C1CC2CC(C2)O1 4.02954 2.024740 1.720660 3.2768 68.89 -0.2483 0.0263 0.2746 804.2750 0.145194 -363.869679 -363.863395 -363.862451 -363.900110 25.494 -1655.462868 -1666.628763 -1676.112307 -1540.808189 8561 gdb_8562 N=C1CN2CC(C2)O1 4.15233 2.089740 1.763220 2.8245 65.35 -0.2288 0.0199 0.2486 772.9295 0.133466 -379.894578 -379.888448 -379.887504 -379.924815 24.659 -1522.483044 -1532.856395 -1541.746942 -1414.084001 8562 gdb_8563 N=C1OC2CC(C2)O1 4.31751 2.111220 1.816290 4.7043 62.08 -0.2427 0.0492 0.2919 751.0075 0.121213 -399.796637 -399.790680 -399.789736 -399.826708 23.934 -1473.295123 -1482.888481 -1491.186032 -1371.529479 8563 gdb_8564 O=C1CC2CC(C1)O2 3.95049 1.994500 1.690940 2.3717 63.39 -0.2424 -0.0196 0.2228 793.6853 0.132069 -383.753053 -383.746722 -383.745778 -383.783672 25.045 -1594.549942 -1604.797792 -1613.688339 -1486.750799 8564 gdb_8565 O=C1CC2CC(C2)C1 3.80106 1.938730 1.634890 2.8605 70.57 -0.2340 -0.0148 0.2192 841.2312 0.156090 -347.828484 -347.821923 -347.820979 -347.859365 26.482 -1778.216806 -1790.098062 -1800.174601 -1657.467132 8565 gdb_8566 O=C1CC2CC(C2)N1 4.05084 1.958900 1.674550 3.8449 67.71 -0.2362 0.0310 0.2671 813.0150 0.145439 -363.896115 -363.889681 -363.888737 -363.926641 26.004 -1672.051696 -1683.123465 -1692.607009 -1557.456630 8566 gdb_8567 O=C1CC2CC(C2)O1 4.07237 2.024590 1.727900 4.4408 63.82 -0.2595 0.0109 0.2704 785.3545 0.133042 -383.771973 -383.765887 -383.764942 -383.802105 24.542 -1606.422412 -1616.824002 -1625.713922 -1498.317672 8567 gdb_8568 O=C1CN2CC(C2)N1 4.17386 2.023800 1.717320 3.7060 64.01 -0.2150 0.0243 0.2393 780.8963 0.133633 -379.920472 -379.914141 -379.913197 -379.950918 25.244 -1538.731762 -1548.978984 -1557.869531 -1430.463869 8568 gdb_8569 O=C1CN2CC(C2)O1 4.19592 2.089540 1.770350 3.5384 60.20 -0.2293 0.0035 0.2328 754.2750 0.121318 -399.796388 -399.790454 -399.789509 -399.826357 23.706 -1473.138873 -1482.746664 -1491.043588 -1371.309223 8569 gdb_8570 O=C1NC2CC(C2)N1 4.24166 2.016460 1.736680 4.1730 63.92 -0.2343 0.0518 0.2861 779.2226 0.134250 -379.952530 -379.946242 -379.945298 -379.982601 25.670 -1558.848445 -1569.122650 -1578.013198 -1450.345236 8570 gdb_8571 O=C1NC2CC(C2)O1 4.31926 2.058060 1.775400 5.1864 60.51 -0.2499 0.0495 0.2994 756.6174 0.121522 -399.829898 -399.823701 -399.822757 -399.860297 24.445 -1494.166700 -1503.609455 -1511.907007 -1392.606878 8571 gdb_8572 O=C1OC2CC(C2)O1 4.37013 2.114130 1.826960 5.5478 56.98 -0.2844 0.0357 0.3201 731.8186 0.109319 -419.705283 -419.699558 -419.698614 -419.735080 22.756 -1428.240604 -1437.090991 -1444.795547 -1333.040587 8572 gdb_8573 CC1=CC2CC(C1)O2 4.18916 1.835080 1.596100 1.7987 72.61 -0.2277 0.0112 0.2389 871.2610 0.155406 -347.797615 -347.790823 -347.789879 -347.828196 27.324 -1758.846231 -1770.582532 -1780.659071 -1637.908304 8573 gdb_8574 CC1=CC2CC(C2)C1 3.99877 1.805290 1.566540 0.2540 80.22 -0.2208 0.0269 0.2477 913.1791 0.179611 -311.876751 -311.869780 -311.868836 -311.907393 28.680 -1944.838016 -1958.239726 -1969.502257 -1810.823429 8574 gdb_8575 CC1=NC2CC(C2)O1 4.30996 1.979200 1.730680 1.5633 68.27 -0.2414 0.0234 0.2648 815.5707 0.144297 -363.869554 -363.862961 -363.862017 -363.900037 26.201 -1655.384430 -1666.356425 -1675.839968 -1540.762381 8575 gdb_8576 CC1CC2CC(C1)O2 3.50921 1.921780 1.706780 1.5997 73.06 -0.2342 0.0802 0.3144 873.8027 0.179666 -349.001001 -348.993891 -348.992947 -349.032183 28.532 -1886.130157 -1899.444015 -1910.706547 -1752.198401 8576 gdb_8577 CC1CC2CC(C2)C1 3.66185 1.770050 1.538710 0.1212 80.84 -0.2722 0.0797 0.3519 950.9723 0.203850 -313.078286 -313.071109 -313.070165 -313.109181 29.846 -2070.960423 -2086.009971 -2098.458494 -1923.733634 8577 gdb_8578 CC1CC2CC(C2)O1 3.81158 1.874620 1.635700 1.2951 74.21 -0.2335 0.0846 0.3181 888.1094 0.179385 -349.000023 -348.993027 -348.992083 -349.030803 28.644 -1885.516453 -1898.901847 -1910.164379 -1751.332438 8578 gdb_8579 CC1CN2CC(C2)O1 3.90375 1.934470 1.678060 0.3499 70.70 -0.2083 0.0829 0.2912 855.1841 0.167719 -365.025238 -365.018367 -365.017423 -365.055961 27.783 -1752.734921 -1765.309574 -1775.979109 -1624.892512 8579 gdb_8580 CC1OC2CC(C2)O1 4.01928 1.972440 1.732740 1.3393 67.29 -0.2413 0.0918 0.3332 828.9689 0.155188 -384.925028 -384.918291 -384.917347 -384.955538 27.285 -1702.123183 -1713.893369 -1723.969908 -1580.884679 8580 gdb_8581 CN1CC2CC(C1)O2 4.01895 1.893030 1.650020 1.2964 71.39 -0.2079 0.0894 0.2973 861.6360 0.167791 -365.038111 -365.031242 -365.030298 -365.068777 27.496 -1760.812844 -1773.388752 -1784.058288 -1632.934668 8581 gdb_8582 OC1CC2CC(C1)O2 3.48722 2.051510 1.850580 1.7017 66.20 -0.2351 0.0709 0.3060 799.9323 0.156351 -384.929734 -384.923098 -384.922154 -384.960118 27.106 -1705.076240 -1716.909805 -1726.986344 -1583.758670 8582 gdb_8583 OC1CC2CC(C2)C1 3.72818 1.797790 1.559370 1.3839 73.65 -0.2539 0.0760 0.3299 898.5089 0.180358 -349.002057 -348.995111 -348.994166 -349.032804 28.672 -1886.792806 -1900.209576 -1911.471480 -1752.588084 8583 gdb_8584 N=C1OC23CC(C2)C13 5.11910 1.849730 1.756320 2.6617 67.50 -0.2653 0.0063 0.2717 776.2796 0.119704 -362.531266 -362.525365 -362.524420 -362.561016 24.277 -1443.448285 -1453.077411 -1461.374335 -1341.737234 8584 gdb_8585 N=C1OC23CN(C2)C13 5.30870 1.846380 1.745670 2.4535 64.55 -0.2442 -0.0169 0.2273 761.2064 0.107533 -378.547560 -378.541614 -378.540670 -378.577370 23.975 -1305.068745 -1313.780453 -1321.485008 -1209.772719 8585 gdb_8586 O=C1CC23CC(C2)C13 4.66387 1.853670 1.706720 2.7413 70.30 -0.2421 -0.0238 0.2184 798.1183 0.130991 -346.503169 -346.497016 -346.496072 -346.533244 25.102 -1574.421336 -1584.781510 -1593.672057 -1466.536851 8586 gdb_8587 O=C1CC23CC(O2)C13 4.94629 1.919740 1.764330 3.5361 63.09 -0.2476 -0.0258 0.2217 752.3976 0.106244 -382.423298 -382.417282 -382.416338 -382.453215 24.124 -1387.968332 -1396.636741 -1404.341297 -1293.099639 8587 gdb_8588 O=C1CC23CN(C2)C13 4.79317 1.869370 1.707030 3.1446 66.84 -0.2286 -0.0394 0.1893 779.5937 0.118960 -362.518514 -362.512385 -362.511441 -362.548583 24.631 -1435.446290 -1444.932344 -1453.229895 -1333.935414 8588 gdb_8589 O=C1NC23CC(C2)C13 5.05321 1.821710 1.724740 3.4223 66.44 -0.2493 0.0004 0.2497 779.7243 0.120328 -362.559693 -362.553813 -362.552869 -362.589442 24.150 -1461.286483 -1470.928787 -1479.226338 -1359.574805 8589 gdb_8590 O=C1NC23CN(C2)C13 5.24221 1.822180 1.716320 3.5472 63.46 -0.2371 -0.0194 0.2177 763.8157 0.108156 -378.575126 -378.569242 -378.568298 -378.604900 23.758 -1322.366658 -1331.117271 -1338.821827 -1227.048041 8590 gdb_8591 O=C1OC23CC(C2)C13 5.20145 1.832420 1.748810 4.1900 62.15 -0.2687 -0.0123 0.2564 761.2922 0.107651 -382.434401 -382.428634 -382.427690 -382.464109 23.306 -1394.935564 -1403.760223 -1411.464779 -1299.935722 8591 gdb_8592 O=C1OC23CN(C2)C13 5.40572 1.825190 1.735600 3.4044 59.23 -0.2528 -0.0344 0.2184 746.9914 0.095472 -398.450034 -398.444224 -398.443279 -398.479798 23.011 -1256.141241 -1264.049737 -1271.160669 -1167.553913 8592 gdb_8593 CC1CC23CC(C2)C13 4.10937 1.828640 1.674870 0.3616 80.54 -0.2281 0.0794 0.3075 882.5470 0.178424 -311.750292 -311.743376 -311.742432 -311.780851 28.700 -1865.483856 -1878.920078 -1890.182610 -1731.417185 8593 gdb_8594 CC1CC23CC(C2)N13 4.12401 1.925920 1.752320 1.1877 77.29 -0.2031 0.0840 0.2871 844.5003 0.166003 -327.789568 -327.782690 -327.781746 -327.820076 28.392 -1741.525728 -1754.096615 -1764.766151 -1613.804428 8594 gdb_8595 CC1CC23CC(O2)C13 4.23655 1.962100 1.787450 1.7769 72.95 -0.2264 0.0715 0.2979 818.9651 0.153570 -347.677478 -347.670724 -347.669780 -347.707829 27.699 -1683.459182 -1695.219329 -1705.295868 -1562.376928 8595 gdb_8596 CC1CC23CN(C2)C13 4.21853 1.842900 1.675920 2.0284 76.83 -0.2052 0.0551 0.2603 863.3603 0.166509 -327.767727 -327.760835 -327.759891 -327.798310 28.185 -1727.820304 -1740.382406 -1751.051942 -1600.146067 8596 gdb_8597 CC1OC23CC(C2)C13 4.39816 1.859820 1.737120 1.5184 72.71 -0.2388 0.0638 0.3026 835.3232 0.154233 -347.665927 -347.659250 -347.658306 -347.696275 27.425 -1676.210826 -1688.019290 -1698.095830 -1555.126689 8597 gdb_8598 CC1OC23CN(C2)C13 4.54736 1.857820 1.729790 0.5738 69.43 -0.2245 0.0320 0.2565 819.0777 0.142112 -363.684288 -363.677599 -363.676655 -363.714681 27.018 -1539.128347 -1550.040101 -1559.523645 -1424.449823 8598 gdb_8599 CN1CC23CC(C2)C13 4.67538 1.743800 1.650130 0.7605 78.08 -0.2068 0.0766 0.2834 876.8311 0.166456 -327.787848 -327.781129 -327.780185 -327.818217 27.652 -1740.446412 -1753.117074 -1763.786609 -1612.637889 8599 gdb_8600 CN1CC23CC(O2)C13 4.95679 1.771660 1.673820 2.4842 70.65 -0.2068 0.0638 0.2705 838.4504 0.141264 -363.702624 -363.695919 -363.694974 -363.733052 26.888 -1550.634352 -1561.536066 -1571.018982 -1435.977790 8600 gdb_8601 OC1CC23CC(C2)C13 4.15786 1.933470 1.753090 1.5612 73.38 -0.2278 0.0641 0.2919 816.8512 0.154743 -347.676951 -347.670332 -347.669387 -347.707180 27.443 -1683.128485 -1694.973345 -1705.049257 -1561.969675 8601 gdb_8602 OC1CC23CC(O2)C13 4.30646 2.064560 1.865010 2.6490 65.44 -0.2390 0.0595 0.2985 756.3757 0.130685 -383.607344 -383.601193 -383.600249 -383.637151 25.739 -1503.116233 -1513.477034 -1522.367582 -1394.807552 8602 gdb_8603 OC1CC23CN(C2)C13 4.27440 1.944690 1.751370 3.2276 69.72 -0.2063 0.0440 0.2503 799.0306 0.142786 -363.693009 -363.686404 -363.685460 -363.723266 26.958 -1544.600853 -1555.565318 -1565.048862 -1429.836987 8603 gdb_8604 CC(C#C)(C#C)C#C 2.07731 2.077220 1.474520 0.4854 74.58 -0.2652 0.0245 0.2896 936.0356 0.102155 -308.150700 -308.141739 -308.140794 -308.183503 33.169 -1490.262339 -1497.083989 -1504.787917 -1397.716684 8604 gdb_8605 CC(C#C)(C#C)C#N 2.11538 2.068400 1.489710 3.7181 69.44 -0.2868 0.0038 0.2905 912.0254 0.091818 -324.256068 -324.247448 -324.246504 -324.288740 31.068 -1407.777536 -1413.923987 -1421.035546 -1321.527051 8605 gdb_8606 CC(C#C)(C#N)C#N 2.11892 2.093590 1.502610 4.3205 64.44 -0.3127 -0.0185 0.2943 888.8738 0.081378 -340.357948 -340.349655 -340.348711 -340.390469 29.080 -1323.103982 -1328.566447 -1335.085011 -1243.136117 8606 gdb_8607 CC(C#N)(C#N)C#N 2.12076 2.120170 1.513290 3.6516 59.59 -0.3695 -0.0412 0.3282 866.7305 0.070795 -356.456071 -356.448082 -356.447138 -356.488437 27.221 -1236.072876 -1240.836924 -1246.762492 -1162.385121 8607 gdb_8608 C#CC(C#C)(C#C)N 2.11891 2.086030 1.486990 1.1576 71.43 -0.2565 0.0043 0.2608 913.2538 0.091148 -324.190117 -324.181270 -324.180326 -324.222832 32.664 -1366.392690 -1372.396696 -1379.508255 -1280.169188 8608 gdb_8609 C#CC(C#C)(C#N)N 2.13960 2.095910 1.501990 4.3637 66.28 -0.2765 -0.0170 0.2595 889.4559 0.080742 -340.294492 -340.285974 -340.285030 -340.327083 30.615 -1283.284770 -1288.606047 -1295.124610 -1203.360832 8609 gdb_8610 C#CC(C#N)(C#N)N 2.15724 2.109840 1.513640 3.8980 61.33 -0.3054 -0.0387 0.2668 866.6199 0.070213 -356.395990 -356.387800 -356.386856 -356.428422 28.681 -1198.371508 -1203.009427 -1208.934994 -1124.725169 8610 gdb_8611 C(#N)C(C#N)(C#N)N 2.16459 2.133110 1.523730 3.4886 56.46 -0.3279 -0.0634 0.2645 844.7648 0.059576 -372.492707 -372.484819 -372.483875 -372.524976 26.862 -1110.458124 -1114.396371 -1119.728942 -1043.086875 8611 gdb_8612 C#CC(C#C)(C#C)O 2.13821 2.109520 1.489520 1.4363 67.95 -0.2719 -0.0125 0.2593 896.0475 0.078271 -344.068571 -344.059848 -344.058904 -344.101239 31.874 -1302.392419 -1307.585684 -1314.104247 -1222.876989 8612 gdb_8613 C#CC(C#C)(C#N)O 2.14735 2.131720 1.504420 4.7882 62.83 -0.2934 -0.0350 0.2584 872.3975 0.067783 -360.171635 -360.163204 -360.162260 -360.204232 29.870 -1218.461836 -1222.949153 -1228.874720 -1145.279226 8613 gdb_8614 C#CC(C#N)(C#N)O 2.17113 2.139270 1.516470 4.7739 57.90 -0.3255 -0.0582 0.2672 849.8051 0.057244 -376.271284 -376.263190 -376.262246 -376.303696 27.928 -1132.388309 -1136.197916 -1141.530487 -1065.466984 8614 gdb_8615 CC(C=O)(C#C)C#C 2.11143 2.088160 1.434580 1.9145 70.34 -0.2560 -0.0401 0.2159 928.4320 0.102175 -345.337252 -345.328260 -345.327316 -345.370644 32.024 -1470.649545 -1477.451115 -1485.155671 -1378.217469 8615 gdb_8616 CC(C=O)(C#C)C#N 2.15056 2.077040 1.444740 2.9997 65.10 -0.2794 -0.0612 0.2182 905.4039 0.091771 -361.441413 -361.432746 -361.431802 -361.474678 29.997 -1387.407339 -1393.523669 -1400.635229 -1301.272943 8616 gdb_8617 CC(C=O)(C#N)C#N 2.17139 2.082640 1.453950 2.1473 59.99 -0.3067 -0.0838 0.2228 883.3409 0.081287 -377.541983 -377.533639 -377.532695 -377.575102 28.072 -1301.911748 -1307.341583 -1313.860146 -1222.063110 8617 gdb_8618 C#CC(C=O)(C#C)O 2.29155 1.924770 1.572380 2.8078 63.10 -0.2627 -0.0459 0.2168 876.8758 0.078054 -381.254472 -381.245644 -381.244700 -381.287786 30.904 -1282.371117 -1287.497866 -1294.016429 -1203.005034 8618 gdb_8619 OC(C=O)(C#C)C#N 2.23676 2.148920 1.450680 3.4629 58.18 -0.2973 -0.0792 0.2181 863.0674 0.068331 -397.361560 -397.353479 -397.352535 -397.394150 28.195 -1200.965630 -1205.671947 -1211.597515 -1127.522604 8619 gdb_8620 C(=O)C(C#N)(C#N)O 2.26138 2.152610 1.459190 2.7843 53.13 -0.3312 -0.1027 0.2285 841.6035 0.057714 -413.459907 -413.452146 -413.451201 -413.492298 26.332 -1114.075086 -1118.093026 -1123.424970 -1046.884560 8620 gdb_8621 CC(C=O)(C=O)C#C 2.34654 1.896890 1.472460 3.2417 64.79 -0.2570 -0.0495 0.2075 911.9628 0.102036 -382.518288 -382.509239 -382.508294 -382.552287 30.916 -1447.575412 -1454.340586 -1462.044514 -1355.268210 8621 gdb_8622 CC(C=O)(C=O)C#N 2.51981 1.826910 1.458340 3.0909 59.91 -0.2835 -0.0867 0.1967 892.9561 0.091549 -398.621320 -398.612579 -398.611635 -398.655352 28.953 -1363.624748 -1369.694015 -1376.805574 -1277.715628 8622 gdb_8623 C#CC(C=O)(C=O)O 2.35018 1.982250 1.514470 0.8666 58.08 -0.2636 -0.0713 0.1923 865.6789 0.078681 -418.442807 -418.434359 -418.433415 -418.476119 29.118 -1263.877172 -1269.241747 -1275.760310 -1184.253810 8623 gdb_8624 C(=O)C(C=O)(C#N)O 2.33949 2.076640 1.418200 2.6194 53.75 -0.2902 -0.0985 0.1917 859.0490 0.068146 -434.540229 -434.532146 -434.531202 -434.573228 27.245 -1176.406183 -1181.110617 -1187.036185 -1102.963784 8624 gdb_8625 CC(C=O)(C=O)C=O 2.12455 2.123950 1.417870 1.2962 58.97 -0.2636 -0.0587 0.2049 907.2904 0.102230 -419.695553 -419.686549 -419.685605 -419.730059 29.674 -1422.134942 -1428.927727 -1436.632282 -1329.889864 8625 gdb_8626 C(=O)C(C=O)(C=O)O 2.23879 2.118600 1.469620 1.5266 54.83 -0.2673 -0.0820 0.1853 859.8544 0.079057 -455.623782 -455.615655 -455.614710 -455.656584 27.816 -1240.764761 -1246.330138 -1252.848074 -1160.565345 8626 gdb_8627 CC(CN)(C#N)C#N 2.48589 1.766240 1.407950 4.5551 65.56 -0.2721 -0.0077 0.2644 944.5071 0.118279 -358.858987 -358.850089 -358.849145 -358.892140 31.253 -1488.221052 -1495.968906 -1504.266457 -1388.285224 8627 gdb_8628 CC(CO)(C#C)C#C 2.10775 1.877630 1.578090 1.9341 72.27 -0.2576 0.0350 0.2925 950.6010 0.125861 -346.522311 -346.512706 -346.511762 -346.555988 34.630 -1586.433113 -1594.627126 -1603.517673 -1480.808916 8628 gdb_8629 CC(CO)(C#C)C#N 2.52038 1.744760 1.406940 2.9108 67.11 -0.2799 0.0074 0.2873 946.5517 0.116225 -362.635284 -362.626346 -362.625402 -362.668372 32.140 -1508.720516 -1516.443897 -1524.741448 -1409.104090 8629 gdb_8630 CC(CO)(C#N)C#N 2.51256 1.766500 1.416320 2.9695 62.14 -0.3101 -0.0152 0.2949 922.8554 0.105746 -378.738326 -378.729693 -378.728749 -378.771280 30.219 -1424.776127 -1431.801718 -1439.506274 -1331.452989 8630 gdb_8631 CCC(C)(C#C)C#C 2.04766 1.856950 1.549420 0.5812 79.14 -0.2612 0.0326 0.2938 997.9591 0.149655 -310.604907 -310.595273 -310.594328 -310.638433 35.751 -1774.596080 -1784.549627 -1794.625539 -1655.762190 8631 gdb_8632 CCC(C)(C#C)C#N 2.43543 1.725880 1.377320 3.7906 74.11 -0.2827 0.0136 0.2963 1001.1769 0.139509 -326.711081 -326.701803 -326.700859 -326.744489 33.635 -1692.617049 -1701.904809 -1711.388353 -1580.086487 8632 gdb_8633 CCC(C)(C#N)C#N 2.42802 1.747390 1.387880 4.5469 68.98 -0.3340 -0.0090 0.3250 976.7633 0.129066 -342.815304 -342.806329 -342.805384 -342.848608 31.684 -1609.413748 -1618.002464 -1626.892384 -1503.195299 8633 gdb_8634 CCC(N)(C#C)C#N 2.47803 1.747520 1.387350 4.4596 70.66 -0.2681 0.0021 0.2702 977.3661 0.128189 -342.750350 -342.741127 -342.740183 -342.783715 33.328 -1568.654528 -1577.087622 -1585.978169 -1462.474358 8634 gdb_8635 CCC(C#N)(C#N)N 2.48075 1.775440 1.390240 3.9476 65.88 -0.2957 -0.0178 0.2779 953.5690 0.117902 -358.857115 -358.848226 -358.847282 -358.890318 31.320 -1487.046355 -1494.799857 -1503.097408 -1387.141902 8635 gdb_8636 CCC(C#C)(C#C)O 2.46551 1.785910 1.361800 0.9995 72.45 -0.2667 0.0118 0.2785 984.2458 0.125912 -346.527857 -346.518451 -346.517507 -346.561261 34.534 -1589.913278 -1598.232165 -1607.122713 -1484.117771 8636 gdb_8637 CCC(O)(C#C)C#N 2.52403 1.775200 1.383570 4.6550 67.37 -0.2942 -0.0127 0.2815 958.8751 0.114992 -362.631215 -362.621830 -362.620886 -362.665186 32.768 -1506.167182 -1513.610066 -1521.907618 -1407.104846 8637 gdb_8638 CCC(C#N)(C#N)O 2.51533 1.795020 1.394690 4.5927 62.31 -0.3295 -0.0348 0.2946 935.2672 0.104785 -378.732465 -378.723658 -378.722714 -378.765610 30.674 -1421.098297 -1428.014701 -1435.719257 -1327.895013 8638 gdb_8639 CNC(C)(C#C)C#N 2.44928 1.799720 1.409730 4.3215 70.89 -0.2463 0.0043 0.2506 968.2157 0.127790 -342.741760 -342.732545 -342.731600 -342.775134 33.168 -1563.264226 -1571.702340 -1580.592260 -1457.089703 8639 gdb_8640 CC(C#N)(C#N)NC 2.45697 1.813230 1.425330 5.0227 65.77 -0.2665 -0.0192 0.2473 943.4428 0.117318 -358.844783 -358.835863 -358.834919 -358.878055 31.255 -1479.307914 -1487.041963 -1495.339514 -1379.446760 8640 gdb_8641 CC(C#C)(C#C)OC 2.19120 1.881580 1.631180 0.8214 72.48 -0.2651 0.0134 0.2785 938.2144 0.125614 -346.517391 -346.508020 -346.507076 -346.550701 34.087 -1583.345769 -1591.686619 -1600.577166 -1477.491276 8641 gdb_8642 COC(C)(C#C)C#N 2.50009 1.834460 1.447100 3.1533 67.64 -0.2845 -0.0071 0.2774 939.0997 0.115028 -362.618577 -362.609466 -362.608522 -362.651967 32.190 -1498.236723 -1505.851545 -1514.149097 -1398.809805 8642 gdb_8643 CC(C#N)(C#N)OC 2.49131 1.856050 1.458280 4.6391 62.48 -0.3093 -0.0307 0.2786 915.9205 0.104525 -378.720472 -378.711655 -378.710711 -378.753755 30.297 -1413.572582 -1420.482711 -1428.187266 -1320.455894 8643 gdb_8644 NC(CO)(C#C)C#N 2.56996 1.776690 1.410860 3.6890 63.63 -0.2653 -0.0026 0.2627 922.6263 0.105222 -378.675500 -378.666734 -378.665790 -378.708416 31.591 -1385.352247 -1392.294379 -1399.998934 -1292.005263 8644 gdb_8645 C(C(C#N)(C#N)N)O 2.50628 1.831630 1.410280 3.9843 59.18 -0.3013 -0.0270 0.2742 901.1755 0.094937 -394.778771 -394.770424 -394.769480 -394.811403 29.435 -1301.551557 -1307.867435 -1314.978995 -1214.403735 8645 gdb_8646 NCC(N)(C#C)C#N 2.54180 1.777970 1.400520 4.9304 67.11 -0.2572 0.0052 0.2624 944.4306 0.117844 -358.796051 -358.787093 -358.786149 -358.829059 32.542 -1448.728146 -1456.438349 -1464.735900 -1348.701329 8646 gdb_8647 C(C(C#N)(C#N)N)N 2.50054 1.813170 1.409990 4.8600 62.63 -0.2633 -0.0161 0.2472 922.3186 0.107147 -374.898164 -374.889433 -374.888489 -374.931093 30.793 -1364.200801 -1371.164268 -1378.868824 -1270.501785 8647 gdb_8648 NCC(O)(C#C)C#N 2.56463 1.823160 1.390480 4.5327 63.69 -0.2747 -0.0018 0.2729 926.6748 0.105481 -378.678922 -378.670341 -378.669397 -378.711715 31.122 -1387.499583 -1394.557804 -1402.262359 -1294.075415 8648 gdb_8649 C(C(C#N)(C#N)O)N 2.52856 1.833310 1.412600 5.4729 59.14 -0.2704 -0.0342 0.2362 905.3760 0.093928 -394.772821 -394.764116 -394.763172 -394.805798 30.245 -1297.817879 -1303.909109 -1311.020668 -1210.886547 8649 gdb_8650 C#CC(CO)(C#C)O 2.12886 1.916280 1.597320 0.3039 65.26 -0.2636 0.0088 0.2724 910.1004 0.102033 -382.444846 -382.435432 -382.434488 -382.478495 33.442 -1401.489896 -1408.026030 -1415.730585 -1308.963066 8650 gdb_8651 OCC(O)(C#C)C#N 2.60213 1.815300 1.403810 2.8900 60.19 -0.2869 -0.0119 0.2749 904.7175 0.092783 -398.556112 -398.547690 -398.546746 -398.588783 30.349 -1322.706141 -1328.975583 -1336.087143 -1235.942981 8651 gdb_8652 C(C(C#N)(C#N)O)O 2.58526 1.842630 1.411470 3.8758 55.30 -0.3201 -0.0362 0.2839 881.9431 0.082176 -414.656544 -414.648417 -414.647473 -414.689083 28.498 -1237.123953 -1242.689331 -1249.207894 -1156.655337 8652 gdb_8653 CC(CO)(C=O)C#C 2.50637 1.725080 1.383410 3.3419 66.79 -0.2455 -0.0223 0.2233 966.0126 0.125953 -383.704937 -383.695342 -383.694398 -383.739373 33.447 -1564.356719 -1572.556379 -1581.446927 -1458.952777 8653 gdb_8654 CC(CO)(C=O)C#N 2.33643 1.818350 1.421980 1.6824 61.77 -0.2769 -0.0560 0.2209 935.8477 0.116014 -399.814916 -399.805871 -399.804926 -399.848774 31.129 -1484.765360 -1492.420970 -1500.717894 -1385.376092 8654 gdb_8655 CCC(C)(C=O)C#C 2.56217 1.649690 1.396040 2.2001 74.47 -0.2502 -0.0314 0.2188 1007.7732 0.149818 -347.784994 -347.775414 -347.774470 -347.818841 34.552 -1750.926440 -1760.913246 -1770.989785 -1632.037957 8655 gdb_8656 CCC(C)(C=O)C#N 2.47738 1.704510 1.401560 5.2795 68.86 -0.2730 -0.0431 0.2299 988.6596 0.139318 -363.890808 -363.881467 -363.880523 -363.924904 32.523 -1668.721506 -1677.969106 -1687.452650 -1556.366647 8656 gdb_8657 CCC(O)(C=O)C#C 2.58597 1.714000 1.415190 2.8019 67.49 -0.2549 -0.0403 0.2146 963.6140 0.125667 -383.709712 -383.700210 -383.699266 -383.743622 33.583 -1567.353075 -1575.611093 -1584.501641 -1461.619063 8657 gdb_8658 CCC(O)(C=O)C#N 2.27432 1.827860 1.466560 3.3235 61.90 -0.2802 -0.0609 0.2193 942.0222 0.115152 -399.813786 -399.804576 -399.803632 -399.847923 31.565 -1484.056275 -1491.608346 -1499.905897 -1384.842082 8658 gdb_8659 CNC(C)(C=O)C#N 2.51149 1.761350 1.381450 3.3792 66.04 -0.2554 -0.0515 0.2039 964.4954 0.127884 -379.925449 -379.916146 -379.915202 -379.959720 32.010 -1541.854874 -1550.237139 -1559.127687 -1435.987203 8659 gdb_8660 COC(C)(C=O)C#C 2.41822 1.862030 1.413250 1.3229 67.95 -0.2470 -0.0419 0.2051 955.3440 0.125317 -383.695207 -383.685703 -383.684759 -383.729458 33.127 -1558.251057 -1566.507820 -1575.398368 -1452.731026 8660 gdb_8661 COC(C)(C=O)C#N 2.56043 1.806750 1.404940 3.4694 62.26 -0.2802 -0.0593 0.2209 937.8406 0.114922 -399.802800 -399.793602 -399.792658 -399.836825 31.190 -1477.162461 -1484.722062 -1493.019614 -1377.877987 8661 gdb_8662 OCC(O)(C=O)C#C 2.92381 1.685200 1.431300 1.4739 60.46 -0.2544 -0.0508 0.2036 905.7532 0.103856 -419.636312 -419.627824 -419.626879 -419.669088 30.718 -1384.960681 -1392.077261 -1399.781189 -1291.630013 8662 gdb_8663 OCC(O)(C=O)C#N 2.46516 1.838580 1.478820 3.3341 54.90 -0.2842 -0.0611 0.2231 885.3737 0.092522 -435.737388 -435.728829 -435.727885 -435.771053 29.378 -1299.782610 -1305.965456 -1313.077015 -1213.387170 8663 gdb_8664 CC(CO)(C=O)C=O 2.16701 1.938330 1.393670 2.2405 62.11 -0.2570 -0.0609 0.1961 950.9550 0.126152 -420.886813 -420.877355 -420.876411 -420.921508 32.082 -1541.809693 -1550.094695 -1558.985242 -1436.312253 8664 gdb_8665 CCC(C)(C=O)C=O 2.18021 1.792970 1.421580 3.5558 68.24 -0.2521 -0.0396 0.2125 1003.3729 0.149653 -384.961748 -384.952085 -384.951140 -384.996558 33.361 -1725.165313 -1735.099408 -1745.175320 -1606.625098 8665 gdb_8666 CCC(C=O)(C=O)O 2.31606 1.764520 1.550320 3.3863 61.98 -0.2547 -0.0659 0.1888 938.4677 0.125360 -420.888171 -420.878643 -420.877699 -420.922865 32.495 -1542.661851 -1550.902926 -1559.793474 -1437.163782 8666 gdb_8667 CC(C=O)(C=O)NC 2.68636 1.704240 1.373470 1.8094 65.51 -0.2335 -0.0586 0.1748 971.6288 0.138380 -401.001186 -400.991682 -400.990738 -401.035600 32.749 -1601.308842 -1610.453530 -1619.937074 -1488.897507 8667 gdb_8668 CC(C=O)(C=O)OC 2.54432 1.802140 1.392480 3.4559 62.18 -0.2528 -0.0659 0.1869 950.1977 0.125202 -420.876262 -420.866789 -420.865845 -420.910823 32.038 -1535.188846 -1543.464435 -1552.354982 -1429.607319 8668 gdb_8669 C(C(C=O)(C=O)O)O 2.75045 1.752280 1.486190 1.2583 54.64 -0.2630 -0.0538 0.2092 883.8239 0.103849 -456.815270 -456.806773 -456.805829 -456.848507 29.559 -1360.582584 -1367.692889 -1375.397444 -1267.285173 8669 gdb_8670 CC(CO)(CO)C#C 2.40382 1.723370 1.423320 1.6239 69.35 -0.2566 0.0394 0.2960 983.8665 0.151235 -384.899453 -384.889924 -384.888980 -384.933488 34.942 -1686.074640 -1696.092821 -1706.169361 -1567.048105 8670 gdb_8671 CC(CO)(CO)C#N 2.67064 1.621260 1.308100 2.1519 64.07 -0.2802 0.0203 0.3005 994.1397 0.140337 -401.006425 -400.997050 -400.996105 -401.040163 33.349 -1604.596361 -1613.821999 -1623.304915 -1491.760830 8671 gdb_8672 CCC(C)(CC)C#C 2.22143 1.672870 1.346170 0.6017 83.61 -0.2570 0.0604 0.3174 1101.4010 0.197191 -313.049138 -313.038864 -313.037920 -313.083411 38.316 -2052.669790 -2065.775943 -2078.224467 -1907.562727 8672 gdb_8673 CCC(C)(CC)C#N 2.58994 1.560410 1.273730 3.8495 78.34 -0.3101 0.0432 0.3534 1103.7180 0.187084 -329.160214 -329.150269 -329.149324 -329.194400 36.158 -1973.766809 -1986.190232 -1998.045132 -1834.982526 8673 gdb_8674 CCC(C)(CO)C#C 2.27656 1.724130 1.374710 1.2513 76.54 -0.2601 0.0513 0.3114 1042.6573 0.173713 -348.972960 -348.962824 -348.961879 -349.007295 37.049 -1868.534177 -1879.949193 -1891.211097 -1736.580957 8674 gdb_8675 CCC(C)(CO)C#N 2.63638 1.592650 1.293510 3.1774 71.18 -0.2825 0.0311 0.3136 1047.1858 0.163819 -365.084362 -365.074772 -365.073828 -365.118186 34.656 -1789.835763 -1800.704219 -1811.373754 -1663.939260 8675 gdb_8676 CCC(C)(NC)C#N 2.59765 1.624340 1.312410 4.2609 75.19 -0.2378 0.0346 0.2724 1065.4225 0.175479 -345.194094 -345.184232 -345.183288 -345.228178 35.678 -1846.422642 -1858.008968 -1869.271500 -1713.951727 8676 gdb_8677 CCC(C)(OC)C#C 2.28201 1.795360 1.417820 1.4267 76.83 -0.2506 0.0457 0.2963 1034.2994 0.172918 -348.962355 -348.952260 -348.951316 -348.996697 36.780 -1861.879444 -1873.320188 -1884.582719 -1729.930616 8677 gdb_8678 CCC(C)(OC)C#N 2.45918 1.710630 1.347800 3.3447 71.92 -0.2793 0.0239 0.3032 1033.9485 0.162712 -365.073818 -365.064025 -365.063080 -365.107975 34.787 -1783.219308 -1793.960380 -1804.629288 -1657.531766 8678 gdb_8679 CCC(CC)(C#N)N 2.64168 1.592130 1.284770 4.2867 74.98 -0.2591 0.0326 0.2916 1076.3656 0.175771 -345.203647 -345.193756 -345.192812 -345.237734 35.881 -1852.417236 -1863.985364 -1875.247896 -1719.948203 8679 gdb_8680 CCC(N)(CN)C#N 2.68331 1.625360 1.299480 4.6703 71.46 -0.2511 0.0374 0.2885 1041.2624 0.165379 -361.248488 -361.238829 -361.237884 -361.282273 35.112 -1731.951195 -1742.775726 -1753.444634 -1605.670029 8680 gdb_8681 CCC(N)(CO)C#N 2.69506 1.627910 1.302890 3.5812 67.80 -0.2585 0.0286 0.2871 1020.0981 0.152715 -381.128118 -381.118624 -381.117680 -381.161866 34.227 -1668.688876 -1678.728392 -1688.804932 -1549.122056 8681 gdb_8682 CCC(CC)(C#C)O 2.37293 1.696020 1.268540 1.1507 76.86 -0.2628 0.0374 0.3002 1083.4874 0.173271 -348.977906 -348.967759 -348.966814 -349.012213 37.228 -1871.637836 -1883.045950 -1894.307854 -1739.667046 8682 gdb_8683 CCC(CC)(C#N)O 2.68104 1.620500 1.292570 4.6927 71.45 -0.2897 0.0227 0.3124 1054.5359 0.162640 -365.084306 -365.074437 -365.073493 -365.118450 35.290 -1789.800623 -1800.494003 -1811.163539 -1664.104922 8683 gdb_8684 CCC(O)(CN)C#N 2.69388 1.647710 1.306220 3.9688 68.06 -0.2445 0.0215 0.2660 1023.0480 0.152274 -381.127856 -381.118198 -381.117254 -381.161752 34.617 -1668.524468 -1678.461073 -1688.537613 -1549.050520 8684 gdb_8685 CCC(O)(CO)C#C 2.35928 1.768080 1.290890 2.0379 69.74 -0.2588 0.0236 0.2824 1024.8501 0.150516 -384.903619 -384.894059 -384.893115 -384.937273 35.258 -1688.688842 -1698.687571 -1708.764110 -1569.423227 8685 gdb_8686 CCC(O)(CO)C#N 2.72029 1.665540 1.307340 2.7371 64.32 -0.2905 0.0207 0.3112 999.0411 0.140330 -401.012010 -401.002843 -401.001899 -401.045564 33.013 -1608.100999 -1617.457158 -1626.940702 -1495.150007 8686 gdb_8687 CNC(C)(CN)C#N 2.17950 1.743120 1.531080 3.8426 71.70 -0.2429 0.0296 0.2725 1004.1806 0.164948 -361.240184 -361.230512 -361.229568 -361.273978 35.014 -1726.740361 -1737.556733 -1748.226269 -1600.464842 8687 gdb_8688 CNC(C)(CO)C#N 2.64748 1.657760 1.334950 3.4440 67.94 -0.2442 0.0223 0.2665 1009.2140 0.152159 -381.117670 -381.108099 -381.107155 -381.151556 34.228 -1662.132662 -1672.123860 -1682.200399 -1542.652438 8688 gdb_8689 COC(C)(CN)C#N 2.18154 1.831430 1.577480 4.1724 68.40 -0.2441 0.0272 0.2712 971.4218 0.151930 -381.116487 -381.106796 -381.105852 -381.150488 34.260 -1661.390318 -1671.306216 -1681.382755 -1541.982258 8689 gdb_8690 COC(C)(CO)C#C 2.49591 1.740860 1.438860 1.8264 69.79 -0.2559 0.0278 0.2836 979.3692 0.149929 -384.890881 -384.881180 -384.880236 -384.924838 35.106 -1680.695633 -1690.605882 -1700.682422 -1561.620152 8690 gdb_8691 COC(C)(CO)C#N 2.63638 1.713460 1.364250 2.4946 64.58 -0.2842 0.0114 0.2955 980.1158 0.139365 -400.997061 -400.987581 -400.986637 -401.030921 33.346 -1598.720367 -1607.880116 -1617.363659 -1485.961392 8691 gdb_8692 C(C(CO)(C#N)N)O 2.73241 1.662100 1.324250 3.8102 60.77 -0.2714 0.0207 0.2921 964.5763 0.129720 -417.050050 -417.041047 -417.040103 -417.083324 32.376 -1483.367270 -1491.937160 -1500.827708 -1376.617949 8692 gdb_8693 C(C(CN)(C#N)N)N 2.69818 1.636750 1.305940 4.2495 67.85 -0.2439 0.0313 0.2751 1012.8363 0.155013 -377.292502 -377.283077 -377.282133 -377.325998 34.386 -1610.966205 -1621.048392 -1631.124932 -1490.881063 8693 gdb_8694 NCC(N)(CO)C#N 2.70647 1.638440 1.307810 2.7578 64.17 -0.2478 0.0227 0.2705 992.3687 0.142289 -397.171695 -397.162418 -397.161473 -397.205164 33.559 -1547.429664 -1556.716170 -1566.199086 -1434.065143 8694 gdb_8695 C(C(CN)(C#N)O)N 2.72675 1.693170 1.322000 4.9797 64.60 -0.2433 0.0354 0.2786 987.1203 0.142431 -397.175057 -397.165942 -397.164998 -397.208373 33.146 -1549.539349 -1558.927511 -1568.411055 -1436.078819 8695 gdb_8696 NCC(O)(CO)C#N 2.71647 1.702050 1.320940 5.1989 60.87 -0.2779 0.0263 0.3042 967.2643 0.129950 -417.055537 -417.046654 -417.045710 -417.088755 32.106 -1486.810412 -1495.455603 -1504.346151 -1380.025950 8696 gdb_8697 C#CC(CO)(CO)O 2.45530 1.746310 1.392070 1.3297 62.29 -0.2514 0.0246 0.2759 954.5765 0.127527 -420.824845 -420.815716 -420.814772 -420.858162 33.624 -1502.924216 -1511.415667 -1520.306215 -1396.562068 8697 gdb_8698 C(C(CO)(C#N)O)O 2.48950 1.789820 1.321180 1.8644 57.44 -0.2860 0.0076 0.2937 947.0806 0.117496 -436.934838 -436.926205 -436.925260 -436.967850 31.178 -1423.341642 -1431.255158 -1439.552082 -1323.165477 8698 gdb_8699 CC(CO)(CO)C=O 2.91681 1.540410 1.307720 3.7279 64.09 -0.2504 -0.0320 0.2184 1003.4380 0.150989 -422.077058 -422.067557 -422.066613 -422.110937 33.840 -1660.847523 -1670.882647 -1680.959187 -1541.467073 8699 gdb_8700 CCC(C)(CC)C=O 2.61861 1.525120 1.264390 2.4710 78.10 -0.2444 -0.0215 0.2229 1120.2177 0.197078 -350.226869 -350.216509 -350.215565 -350.262009 37.154 -2027.521740 -2040.573299 -2053.021823 -1882.702703 8700 gdb_8701 CCC(C)(CO)C=O 2.66433 1.574820 1.294770 2.9036 70.97 -0.2411 -0.0175 0.2236 1056.6117 0.173517 -386.150573 -386.140386 -386.139442 -386.185558 35.950 -1843.312080 -1854.694466 -1865.956997 -1711.510717 8701 gdb_8702 CCC(C)(OC)C=O 2.28808 1.771250 1.315520 1.7348 71.78 -0.2413 -0.0283 0.2131 1054.3642 0.172927 -386.145553 -386.135405 -386.134460 -386.180542 35.642 -1840.161985 -1851.568843 -1862.830748 -1708.363132 8702 gdb_8703 CCC(CC)(C=O)O 2.37674 1.652120 1.313830 2.9006 71.23 -0.2493 -0.0238 0.2255 1067.6616 0.173201 -386.156760 -386.146596 -386.145651 -386.191614 36.123 -1847.194478 -1858.591297 -1869.853201 -1715.310912 8703 gdb_8704 CCC(O)(CO)C=O 2.33368 1.732260 1.339100 3.9618 63.97 -0.2527 -0.0284 0.2244 1013.0645 0.150199 -422.079440 -422.069756 -422.068812 -422.114042 34.280 -1662.342250 -1672.262539 -1682.339079 -1543.415489 8704 gdb_8705 COC(C)(CO)C=O 2.58822 1.715250 1.364810 2.7024 64.60 -0.2393 -0.0259 0.2134 990.5469 0.149332 -422.065881 -422.055870 -422.054926 -422.100795 34.473 -1653.833855 -1663.548949 -1673.625489 -1535.102877 8705 gdb_8706 C(C(CO)(C=O)O)O 3.03573 1.597040 1.326730 1.0435 56.86 -0.2508 -0.0435 0.2073 954.1745 0.128378 -458.008380 -457.999646 -457.998702 -458.041433 31.659 -1481.418227 -1490.156917 -1499.047465 -1374.634393 8706 gdb_8707 CC(CO)(CO)CO 2.61639 1.560380 1.276770 2.9085 66.41 -0.2514 0.0468 0.2982 1046.3033 0.174942 -423.260381 -423.250308 -423.249364 -423.294844 36.483 -1775.541736 -1786.995030 -1798.257561 -1643.156789 8707 gdb_8708 CCC(C)(CC)CC 2.32054 1.520760 1.206360 0.0443 87.79 -0.2937 0.0719 0.3656 1217.1339 0.244656 -315.487757 -315.476831 -315.475887 -315.522949 40.785 -2327.221921 -2343.473149 -2358.293656 -2155.949614 8708 gdb_8709 CCC(C)(CC)CO 2.35945 1.565940 1.232100 1.3198 80.81 -0.2633 0.0684 0.3317 1155.6775 0.221202 -351.411872 -351.401130 -351.400186 -351.447047 39.510 -2143.270167 -2157.859124 -2171.493639 -1985.102131 8709 gdb_8710 CCC(C)(CC)OC 2.15753 1.664840 1.343970 1.0471 81.22 -0.2455 0.0777 0.3232 1139.7971 0.220584 -351.408853 -351.398121 -351.397176 -351.443925 39.293 -2141.375718 -2155.970949 -2169.604837 -1983.143048 8710 gdb_8711 CCC(C)(CO)CO 2.41644 1.601880 1.256650 2.5405 73.95 -0.2605 0.0644 0.3249 1096.2561 0.197568 -387.334468 -387.323856 -387.322912 -387.369675 38.315 -1958.365228 -1971.258028 -1983.706551 -1813.332210 8711 gdb_8712 CCC(C)(CO)OC 2.39831 1.680650 1.306180 0.4198 74.08 -0.2467 0.0691 0.3158 1083.0466 0.196947 -387.331604 -387.320978 -387.320034 -387.366736 38.127 -1956.568042 -1969.452057 -1981.900580 -1811.487961 8712 gdb_8713 CCC(CC)(CC)O 1.88449 1.856390 1.182480 1.3628 81.25 -0.2581 0.0666 0.3247 1193.3764 0.220987 -351.419544 -351.408784 -351.407840 -351.454922 39.686 -2148.084416 -2162.662078 -2176.296593 -1990.043765 8713 gdb_8714 CCC(CC)(CO)O 2.38930 1.605770 1.230540 2.1508 73.54 -0.2514 0.0506 0.3021 1116.9220 0.198027 -387.345550 -387.335332 -387.334388 -387.380074 37.884 -1965.319282 -1978.459321 -1990.907844 -1819.857676 8714 gdb_8715 CCC(CO)(CO)O 2.42123 1.652710 1.264310 1.4023 66.55 -0.2601 0.0469 0.3071 1054.1941 0.175141 -423.269521 -423.259787 -423.258843 -423.304729 35.862 -1781.277168 -1792.943188 -1804.205719 -1649.359716 8715 gdb_8716 CC(CO)(CO)OC 2.66609 1.646740 1.332050 1.4940 66.47 -0.2595 0.0570 0.3165 1019.2219 0.174319 -423.256793 -423.246791 -423.245847 -423.291193 36.163 -1773.290233 -1784.788081 -1796.050612 -1640.865754 8716 gdb_8717 C(C(CO)(CO)O)O 2.36927 1.744310 1.450480 2.3405 59.31 -0.2451 0.0494 0.2944 961.1545 0.152152 -459.195626 -459.186219 -459.185274 -459.229854 34.404 -1598.574157 -1608.667640 -1618.743552 -1479.156685 8717 gdb_8718 C#CC(=O)C(=O)C#C 4.79589 1.438250 1.106430 0.0014 62.70 -0.2692 -0.1167 0.1525 962.6831 0.056113 -380.077991 -380.069933 -380.068989 -380.111206 27.328 -1171.970321 -1175.803146 -1181.135718 -1105.913076 8718 gdb_8719 C#CC(=O)C(=O)C#N 4.81953 1.440120 1.108800 4.3104 57.25 -0.2989 -0.1452 0.1538 940.8656 0.045498 -396.174352 -396.166604 -396.165659 -396.207335 25.522 -1083.833545 -1086.971717 -1091.710665 -1024.008092 8719 gdb_8720 C(#N)C(=O)C(=O)C#N 4.83908 1.439990 1.109750 0.0001 51.78 -0.3300 -0.1750 0.1550 920.3354 0.034807 -412.267004 -412.259551 -412.258607 -412.299757 23.797 -993.369337 -995.803445 -999.950024 -939.776931 8720 gdb_8721 C#CC(=O)C(=O)C=O 4.79602 1.342070 1.048630 2.8783 55.86 -0.2570 -0.1375 0.1194 997.7633 0.055968 -417.245743 -417.237597 -417.236652 -417.280127 26.397 -1140.560358 -1144.337335 -1149.669279 -1074.980648 8721 gdb_8722 C(=O)C(=O)C(=O)C#N 4.83810 1.337180 1.047630 2.2742 50.53 -0.2829 -0.1660 0.1169 978.3030 0.045232 -433.340297 -433.332453 -433.331509 -433.374083 24.735 -1051.289673 -1054.366977 -1059.106553 -991.712086 8722 gdb_8723 C(=O)C(=O)C(=O)C=O 5.44049 1.198490 0.982130 0.0025 49.13 -0.2554 -0.1571 0.0983 1045.9311 0.055740 -454.412440 -454.404209 -454.403265 -454.447919 25.564 -1108.488373 -1112.211384 -1117.543956 -1043.339762 8723 gdb_8724 CC(C#C)C(=O)C#C 2.59169 1.853410 1.196750 2.4321 70.12 -0.2588 -0.0639 0.1949 988.8969 0.102875 -345.346996 -345.338099 -345.337154 -345.380864 31.358 -1476.763993 -1483.625176 -1491.329104 -1384.630611 8724 gdb_8725 CC(C#C)C(=O)C#N 4.11375 1.378380 1.117910 3.2983 65.41 -0.2856 -0.0922 0.1934 1012.0611 0.092285 -361.444727 -361.436131 -361.435187 -361.478370 29.528 -1389.486904 -1395.647787 -1402.759346 -1303.589707 8725 gdb_8726 CC(C#N)C(=O)C#C 4.08159 1.376210 1.129960 5.9940 65.53 -0.2878 -0.0814 0.2064 1009.0656 0.092649 -361.451383 -361.442850 -361.441905 -361.485087 29.239 -1393.663604 -1399.864020 -1406.974952 -1307.804685 8726 gdb_8727 OC(C#C)C(=O)C#C 2.65394 1.868560 1.222480 3.1948 63.33 -0.2708 -0.0806 0.1902 939.6045 0.079598 -381.269679 -381.261306 -381.260362 -381.302858 29.569 -1291.913647 -1297.325912 -1303.844475 -1212.462850 8727 gdb_8728 OC(C#C)C(=O)C#N 2.67149 1.866690 1.242770 1.6300 58.45 -0.2931 -0.1087 0.1845 914.0806 0.068753 -397.366234 -397.358000 -397.357056 -397.399469 28.022 -1203.898607 -1208.508915 -1214.434483 -1130.860324 8728 gdb_8729 OC(C#N)C(=O)C#C 2.66870 1.905340 1.224010 3.8418 58.51 -0.3092 -0.0998 0.2094 915.5091 0.069211 -397.373812 -397.365818 -397.364874 -397.406736 27.508 -1208.653870 -1213.414781 -1219.340348 -1135.420432 8729 gdb_8730 CC(C#C)C(=O)C=O 3.50241 1.422950 1.196010 0.8835 64.50 -0.2535 -0.1027 0.1508 1005.5563 0.103008 -382.521074 -382.512243 -382.511299 -382.555040 30.308 -1449.323652 -1456.225623 -1463.930179 -1356.995743 8730 gdb_8731 OC(C#C)C(=O)C=O 2.47689 1.918890 1.327700 1.4103 57.43 -0.2665 -0.1134 0.1532 907.8809 0.079562 -418.442739 -418.434313 -418.433369 -418.476176 28.765 -1263.834501 -1269.212881 -1275.731445 -1184.289578 8731 gdb_8732 CC(C#C)C(C)C#C 2.39919 1.840810 1.101270 0.9389 79.06 -0.2555 0.0461 0.3015 1091.0545 0.150025 -310.605935 -310.596367 -310.595423 -310.639812 35.266 -1775.241159 -1785.236122 -1795.312662 -1656.627525 8732 gdb_8733 CC(C#C)C(C)C#N 2.41447 1.865660 1.110720 4.1232 74.01 -0.2733 0.0294 0.3027 1063.8191 0.139788 -326.714429 -326.705193 -326.704249 -326.748199 33.165 -1694.717949 -1704.032065 -1713.515608 -1582.414546 8733 gdb_8734 CC(C#C)C(N)C#N 3.72750 1.282920 1.174670 2.3613 70.83 -0.2678 0.0211 0.2889 1056.3897 0.129093 -342.757018 -342.747916 -342.746972 -342.790535 32.677 -1572.838758 -1581.347780 -1590.238328 -1466.753969 8734 gdb_8735 CC(C#C)C(O)C#C 3.83735 1.288740 1.172960 1.7077 72.47 -0.2575 0.0252 0.2827 1059.8773 0.126477 -346.529286 -346.519931 -346.518986 -346.562937 33.978 -1590.809989 -1599.160878 -1608.050798 -1485.169476 8735 gdb_8736 CC(C#C)C(O)C#N 3.83607 1.301270 1.177740 2.8321 67.20 -0.2776 0.0050 0.2826 1033.5127 0.116140 -362.634845 -362.625868 -362.624923 -362.668316 31.905 -1508.445040 -1516.143948 -1524.440872 -1409.068949 8736 gdb_8737 CC(C#N)C(C)C#N 2.45641 1.852270 1.115560 6.2440 69.00 -0.3271 0.0110 0.3380 1041.5195 0.129479 -342.819977 -342.811091 -342.810146 -342.853590 31.137 -1612.346097 -1620.990661 -1629.880581 -1506.321549 8737 gdb_8738 CC(C#N)C(N)C#C 3.77086 1.328720 1.168640 3.4107 70.62 -0.2579 0.0171 0.2750 1042.6073 0.129022 -342.758421 -342.749375 -342.748431 -342.791824 32.620 -1573.719153 -1582.263316 -1591.153864 -1467.562828 8738 gdb_8739 CC(C#N)C(N)C#N 3.75052 1.297100 1.180670 1.6832 65.63 -0.2871 0.0042 0.2913 1028.0844 0.118806 -358.863873 -358.855122 -358.854177 -358.897202 30.636 -1491.287061 -1499.127159 -1507.424083 -1391.461674 8739 gdb_8740 CC(C#N)C(O)C#C 3.86452 1.300200 1.178450 5.0485 67.15 -0.2858 0.0093 0.2951 1032.4198 0.116221 -362.637114 -362.628114 -362.627170 -362.670606 31.875 -1509.868858 -1517.553333 -1525.850884 -1410.505945 8740 gdb_8741 CC(C#N)C(O)C#N 3.85785 1.312600 1.183280 2.0038 62.03 -0.3204 -0.0122 0.3082 1006.6372 0.105855 -378.740462 -378.731850 -378.730906 -378.773743 29.839 -1426.116486 -1433.155255 -1440.859810 -1332.998543 8741 gdb_8742 NC(C#C)C(N)C#N 3.81541 1.303930 1.194800 5.4406 67.36 -0.2586 0.0188 0.2774 1025.0949 0.118201 -358.799705 -358.790655 -358.789711 -358.833329 32.141 -1451.021064 -1458.673536 -1466.971087 -1351.380792 8742 gdb_8743 NC(C#C)C(O)C#N 4.07778 1.299350 1.213680 4.2303 63.75 -0.2769 0.0117 0.2886 999.7694 0.105857 -378.681563 -378.673012 -378.672068 -378.714593 30.654 -1389.156834 -1396.233880 -1403.938436 -1295.881386 8743 gdb_8744 NC(C#N)C(N)C#N 3.86292 1.369210 1.189490 0.9869 62.01 -0.2711 -0.0055 0.2656 986.0863 0.107621 -374.904610 -374.896047 -374.895102 -374.937708 30.214 -1368.245724 -1375.314613 -1383.018541 -1274.652757 8744 gdb_8745 NC(C#N)C(O)C#C 3.84314 1.261110 1.216480 3.9046 63.86 -0.2774 0.0143 0.2917 1017.8094 0.105615 -378.679407 -378.670537 -378.669593 -378.713047 31.170 -1387.803924 -1394.680796 -1402.385351 -1294.911257 8745 gdb_8746 NC(C#N)C(O)C#N 4.10927 1.315380 1.217660 2.6570 58.67 -0.3009 -0.0097 0.2912 972.3298 0.095359 -394.785030 -394.776781 -394.775837 -394.817910 28.771 -1305.479136 -1311.856510 -1318.968070 -1218.486936 8746 gdb_8747 OC(C#C)C(O)C#C 2.49791 1.863240 1.131540 1.5647 64.88 -0.2602 0.0134 0.2735 999.4241 0.102653 -382.449683 -382.440451 -382.439507 -382.483603 32.813 -1404.525157 -1411.175497 -1418.880053 -1312.168382 8747 gdb_8748 OC(C#C)C(O)C#N 4.19530 1.288990 1.209070 4.9324 60.31 -0.2904 0.0016 0.2920 989.7820 0.092774 -398.558204 -398.549603 -398.548658 -398.591345 30.278 -1324.018890 -1330.176008 -1337.286940 -1237.550659 8748 gdb_8749 OC(C#N)C(O)C#N 3.99113 1.284780 1.223940 1.2004 55.38 -0.3183 -0.0195 0.2988 970.6262 0.082016 -414.658883 -414.650346 -414.649402 -414.692631 28.521 -1238.591697 -1243.899796 -1250.418359 -1158.881739 8749 gdb_8750 CC(C=O)C(=O)C#C 2.48316 1.847090 1.187060 1.1760 66.10 -0.2613 -0.0796 0.1817 990.3582 0.102714 -382.525524 -382.516496 -382.515552 -382.560672 30.247 -1452.116067 -1458.894419 -1466.598975 -1360.529873 8750 gdb_8751 CN(C=N)C(=N)C#N 4.34477 1.435610 1.086350 1.5439 69.69 -0.2548 -0.0678 0.1870 1015.9220 0.107522 -374.914920 -374.906560 -374.905616 -374.948506 28.556 -1374.715342 -1381.911615 -1389.616170 -1281.428599 8751 gdb_8752 CN(C=N)C(=O)C#C 4.40023 1.429070 1.086010 2.0780 70.39 -0.2579 -0.0549 0.2030 1023.4880 0.105859 -378.713325 -378.704878 -378.703934 -378.746492 29.408 -1409.087775 -1416.230082 -1423.934638 -1315.898296 8752 gdb_8753 CN(C=N)C(=O)C#N 4.38355 1.442070 1.092490 3.1076 64.72 -0.2817 -0.0798 0.2019 997.5008 0.095271 -394.813266 -394.805128 -394.804184 -394.846225 27.604 -1323.197480 -1329.644508 -1336.756067 -1236.254853 8753 gdb_8754 CN(C=O)C(=N)C#C 4.29669 1.435220 1.083210 4.3991 68.64 -0.2547 -0.0560 0.1987 1018.0010 0.105637 -378.711633 -378.703139 -378.702195 -378.745478 29.453 -1408.026030 -1415.138844 -1422.843400 -1315.262002 8754 gdb_8755 CN(C=O)C(=N)C#N 4.30947 1.442510 1.088200 0.6224 63.48 -0.2783 -0.0814 0.1969 993.3765 0.094930 -394.811607 -394.803370 -394.802426 -394.845391 27.674 -1322.156443 -1328.541347 -1335.652906 -1235.731511 8755 gdb_8756 CN(C=O)C(=O)C#C 4.33904 1.441870 1.089680 3.8983 63.99 -0.2694 -0.0690 0.2004 999.2124 0.093284 -398.609762 -398.601421 -398.600477 -398.642942 28.521 -1356.371999 -1362.692269 -1369.803829 -1269.928241 8756 gdb_8757 CN(C=O)C(=O)C#N 4.33505 1.451260 1.094810 1.5936 58.68 -0.2937 -0.0953 0.1984 974.8437 0.082537 -414.708012 -414.699910 -414.698966 -414.741154 26.826 -1269.420587 -1275.001652 -1281.520215 -1189.330358 8757 gdb_8758 OC(C=O)C(=O)C#C 3.30206 1.527580 1.186830 4.2346 59.18 -0.2716 -0.0818 0.1898 962.2190 0.079705 -418.448865 -418.440635 -418.439691 -418.482187 28.310 -1267.678622 -1273.179993 -1279.698556 -1188.061535 8758 gdb_8759 CN(C=N)C(=N)C=O 4.78713 1.286310 1.024270 1.5777 68.27 -0.2419 -0.0875 0.1545 1080.3557 0.118407 -395.986220 -395.977746 -395.976802 -396.020104 29.124 -1431.385052 -1439.398342 -1447.695893 -1331.651909 8759 gdb_8760 CN(C=N)C(=O)C=O 3.79042 1.542580 1.103950 0.5823 63.58 -0.2631 -0.0929 0.1702 999.9409 0.105950 -415.886557 -415.878131 -415.877187 -415.920530 28.363 -1381.116561 -1388.271419 -1395.975974 -1288.176831 8760 gdb_8761 CN(C=O)C(=N)C=O 4.78988 1.277050 1.028100 2.6624 62.33 -0.2650 -0.0975 0.1674 1059.4219 0.105889 -415.884226 -415.875944 -415.875000 -415.917591 28.207 -1379.653838 -1386.899056 -1394.603612 -1286.332582 8761 gdb_8762 CN(C=O)C(=O)C=O 3.79640 1.539970 1.103130 1.4922 57.70 -0.2670 -0.1046 0.1625 980.0466 0.093419 -435.783019 -435.774763 -435.773819 -435.816694 27.487 -1328.416473 -1334.789454 -1341.901014 -1242.027309 8762 gdb_8763 CC(C#C)C(O)C=O 4.14374 1.257540 1.149650 1.9726 67.45 -0.2618 -0.0459 0.2159 1057.4889 0.126770 -383.713244 -383.704239 -383.703295 -383.746867 32.204 -1569.569436 -1578.139327 -1587.029874 -1463.655330 8763 gdb_8764 CC(C#C)N(C)C=O 3.30056 1.310820 1.192510 3.6334 72.05 -0.2482 0.0215 0.2697 1078.1888 0.139631 -363.851631 -363.842329 -363.841385 -363.885851 32.712 -1644.137586 -1653.409659 -1662.893202 -1531.860538 8764 gdb_8765 CC(C#N)C(O)C=O 4.16292 1.261720 1.155940 3.9740 62.23 -0.2955 -0.0613 0.2342 1031.4426 0.116495 -399.820386 -399.811730 -399.810786 -399.853874 30.127 -1488.197834 -1496.097545 -1504.395097 -1388.576388 8765 gdb_8766 CC(C#N)N(C)C=O 3.32076 1.317830 1.202750 3.5925 67.08 -0.2672 0.0031 0.2703 1051.9820 0.129224 -379.957201 -379.948227 -379.947283 -379.991262 30.751 -1561.779540 -1570.368255 -1579.258803 -1455.780092 8766 gdb_8767 CC(C=O)C(C)C#C 2.40516 1.758350 1.081560 2.8401 74.18 -0.2466 -0.0212 0.2254 1099.4332 0.149762 -347.784679 -347.774986 -347.774042 -347.819469 34.208 -1750.728775 -1760.644672 -1770.721211 -1632.432033 8767 gdb_8768 CC(C=O)C(C)C#N 2.49487 1.704280 1.076070 5.1830 69.02 -0.2618 -0.0381 0.2237 1083.5461 0.139473 -363.891296 -363.881913 -363.880969 -363.926246 32.155 -1669.027730 -1678.248975 -1687.732519 -1557.208764 8768 gdb_8769 CC(C=O)C(O)C#C 3.58963 1.216360 1.149000 3.3117 67.11 -0.2467 -0.0263 0.2204 1084.2777 0.126368 -383.707183 -383.697744 -383.696800 -383.741867 32.881 -1565.766104 -1574.063656 -1582.954203 -1460.517785 8769 gdb_8770 CC(C=O)C(O)C#N 3.61138 1.221540 1.149290 2.1457 62.01 -0.2640 -0.0432 0.2208 1060.2191 0.116007 -399.811677 -399.802617 -399.801672 -399.846166 30.837 -1482.732858 -1490.379056 -1498.675980 -1383.739549 8770 gdb_8771 OC(C=O)C(O)C#C 4.49448 1.269950 1.176080 1.8330 60.18 -0.2708 -0.0486 0.2222 1008.2292 0.103693 -419.637742 -419.629240 -419.628296 -419.670886 30.361 -1385.858019 -1392.965814 -1400.670369 -1292.758274 8771 gdb_8772 OC(C=O)C(O)C#N 4.51721 1.266590 1.181930 3.4157 55.21 -0.3019 -0.0659 0.2360 984.9846 0.093331 -435.742711 -435.734584 -435.733640 -435.775667 28.284 -1303.122840 -1309.576770 -1316.688330 -1216.282497 8772 gdb_8773 CC(C=O)C(C)C=O 2.30094 1.735310 1.077020 4.1695 69.15 -0.2513 -0.0358 0.2154 1104.1337 0.149444 -384.961364 -384.951504 -384.950560 -384.997625 33.188 -1724.924350 -1734.734825 -1744.811365 -1607.294650 8773 gdb_8774 CC(C=O)C(O)C=O 3.45861 1.346040 1.195330 2.9712 62.61 -0.2621 -0.0432 0.2188 1031.9020 0.126516 -420.893603 -420.884568 -420.883624 -420.927882 31.024 -1546.070479 -1554.620917 -1563.511465 -1440.311995 8774 gdb_8775 CC(C=O)N(C)C=O 3.92165 1.166080 1.130080 1.6147 66.99 -0.2497 -0.0436 0.2061 1106.9642 0.139389 -401.031473 -401.022166 -401.021221 -401.066101 31.628 -1620.314207 -1629.582515 -1639.065431 -1508.037159 8775 gdb_8776 OC(C=O)C(O)C=O 4.44657 1.310390 1.185080 3.1543 55.86 -0.2758 -0.0529 0.2229 985.2934 0.103429 -456.820875 -456.812423 -456.811479 -456.854290 29.240 -1364.099772 -1371.238314 -1378.942870 -1270.914058 8776 gdb_8777 CN=C(C(=O)C#C)N 3.18100 1.633280 1.087440 2.0545 69.74 -0.2452 -0.0777 0.1675 1036.3820 0.104567 -378.701774 -378.692978 -378.692034 -378.735097 31.028 -1401.839418 -1408.762725 -1416.467281 -1308.747831 8777 gdb_8778 CN=C(C(=O)C#N)N 3.16167 1.662960 1.097820 5.7102 64.88 -0.2660 -0.1048 0.1612 1008.5637 0.093809 -394.802034 -394.793418 -394.792474 -394.835361 29.433 -1316.149299 -1322.296377 -1329.407937 -1229.437596 8778 gdb_8779 CN=C(C(=O)C=O)N 3.83284 1.376260 1.019950 4.9256 64.06 -0.2416 -0.1024 0.1392 1085.3278 0.104432 -415.873269 -415.864332 -415.863388 -415.907588 30.171 -1372.778221 -1379.612422 -1387.316977 -1280.055609 8779 gdb_8780 CN=C(N)C(O)C#N 3.66522 1.294600 1.169030 3.8678 64.45 -0.2594 -0.0158 0.2436 1059.8200 0.117438 -395.983215 -395.974132 -395.973188 -396.017205 31.642 -1429.499387 -1437.130524 -1445.428076 -1329.832761 8780 gdb_8781 CC(=NC)N(C)C=O 4.25850 1.279420 1.002290 3.4670 75.05 -0.2420 -0.0170 0.2250 1161.7384 0.151843 -381.151768 -381.142116 -381.141171 -381.186936 32.963 -1683.529463 -1693.469833 -1703.545745 -1564.853706 8781 gdb_8782 CN=C(N)N(C)C=O 4.46330 1.281270 1.027150 3.9664 70.68 -0.2356 -0.0049 0.2307 1128.7182 0.141405 -397.210059 -397.200806 -397.199862 -397.244004 32.402 -1571.503419 -1580.804985 -1590.288529 -1458.437593 8782 gdb_8783 CCC(=O)C(=O)C#C 4.47898 1.281120 1.008390 0.3138 65.73 -0.2527 -0.1021 0.1506 1114.5558 0.103027 -382.531935 -382.522982 -382.522038 -382.566494 30.330 -1456.139027 -1462.964442 -1470.668998 -1364.183231 8783 gdb_8784 CCC(=O)C(=O)C#N 4.51715 1.278310 1.008590 3.9829 60.35 -0.2814 -0.1322 0.1492 1093.6975 0.092354 -398.629520 -398.620854 -398.619910 -398.663848 28.598 -1368.770321 -1374.886652 -1381.998211 -1283.046945 8784 gdb_8785 CNC(=N)C(=O)C#C 4.60237 1.332110 1.039770 0.6659 68.04 -0.2316 -0.0878 0.1437 1076.7570 0.105057 -378.702878 -378.693882 -378.692938 -378.737395 30.534 -1402.532188 -1409.329993 -1417.034549 -1310.189846 8785 gdb_8786 CNC(=N)C(=O)C#N 4.60411 1.336260 1.042400 3.4509 62.96 -0.2522 -0.1172 0.1350 1053.4859 0.094294 -394.800659 -394.791937 -394.790993 -394.834876 28.884 -1315.286474 -1321.367037 -1328.478596 -1229.133254 8786 gdb_8787 CNC(=O)C(=O)C#C 4.63734 1.335510 1.043730 0.9805 63.80 -0.2521 -0.0913 0.1609 1063.0539 0.093160 -398.603161 -398.594499 -398.593555 -398.637050 29.186 -1352.229812 -1358.348652 -1365.460212 -1266.230958 8787 gdb_8788 COC(=O)C(=O)C#C 4.66150 1.374590 1.068710 1.3946 59.07 -0.2677 -0.0972 0.1704 1028.6738 0.080471 -418.469552 -418.461077 -418.460133 -418.503575 28.038 -1280.659900 -1286.007532 -1292.526095 -1201.482697 8788 gdb_8789 COC(=O)C(=O)C#N 3.22020 1.708750 1.124310 3.5208 53.87 -0.3035 -0.1285 0.1750 960.8270 0.069708 -434.565750 -434.557539 -434.556595 -434.599661 26.356 -1192.420840 -1197.044954 -1202.970521 -1119.550730 8789 gdb_8790 C#CC(=O)C(=O)CO 4.60473 1.287330 1.012340 1.0243 59.04 -0.2552 -0.1054 0.1498 1059.5686 0.079477 -418.445364 -418.436720 -418.435776 -418.479306 29.037 -1265.481713 -1270.723295 -1277.241859 -1186.253681 8790 gdb_8791 C(C(=O)C(=O)C#N)O 4.64771 1.283950 1.012320 4.7037 53.84 -0.2843 -0.1361 0.1482 1038.8558 0.068751 -434.542157 -434.533789 -434.532845 -434.575914 27.313 -1177.616020 -1182.141615 -1188.067182 -1104.649273 8791 gdb_8792 CCC(=O)C(=O)C=O 3.59741 1.350380 1.101170 1.9917 59.47 -0.2469 -0.1131 0.1337 1073.1595 0.102728 -419.701754 -419.692719 -419.691774 -419.736714 29.508 -1426.026125 -1432.799457 -1440.503385 -1334.065936 8792 gdb_8793 CNC(=N)C(=O)C=O 4.02326 1.405170 1.048370 2.1499 61.90 -0.2355 -0.1190 0.1165 1061.4072 0.105119 -415.873933 -415.864942 -415.863998 -415.909284 29.512 -1373.194887 -1379.995202 -1387.699758 -1281.119864 8793 gdb_8794 CNC(=O)C(=O)C=O 5.20886 1.200630 0.981770 3.7165 57.12 -0.2456 -0.1188 0.1268 1110.5700 0.093124 -435.772305 -435.763593 -435.762649 -435.806922 28.248 -1321.693341 -1327.780179 -1334.891738 -1235.895291 8794 gdb_8795 COC(=O)C(=O)C=O 5.36175 1.220970 1.000790 3.7403 52.79 -0.2556 -0.1240 0.1315 1078.7569 0.080226 -455.638361 -455.629777 -455.628832 -455.673469 27.215 -1249.913214 -1255.191820 -1261.709756 -1171.160835 8795 gdb_8796 C(C(=O)C(=O)C=O)O 5.28902 1.148060 0.948820 2.9184 52.49 -0.2478 -0.1304 0.1174 1110.1693 0.079307 -455.613392 -455.604661 -455.603717 -455.648280 28.121 -1234.244942 -1239.431304 -1245.949867 -1155.354511 8796 gdb_8797 CCC(=O)C(=N)NC 4.89181 1.142920 0.942530 2.0608 71.27 -0.2336 -0.0466 0.1870 1252.7813 0.151999 -381.154436 -381.144684 -381.143740 -381.189908 33.296 -1685.203657 -1695.081277 -1705.157816 -1566.718663 8797 gdb_8798 CCC(=O)C(=O)CC 4.95896 1.085280 0.910090 0.0000 68.99 -0.2370 -0.0791 0.1578 1297.4930 0.149949 -384.985112 -384.975269 -384.974324 -385.021220 33.271 -1739.826433 -1749.647577 -1759.723489 -1622.100725 8798 gdb_8799 CCC(=O)C(=O)CO 5.06030 1.091170 0.912610 1.3443 62.26 -0.2399 -0.0822 0.1577 1238.1701 0.126384 -420.898998 -420.889445 -420.888501 -420.934429 32.003 -1549.455890 -1557.681278 -1566.571826 -1444.420296 8799 gdb_8800 CCC(=O)C(=O)NC 4.96472 1.140980 0.943910 1.2528 67.06 -0.2382 -0.0583 0.1799 1237.5317 0.140105 -401.057383 -401.047847 -401.046903 -401.092599 32.121 -1636.572965 -1645.697573 -1655.181117 -1524.664892 8800 gdb_8801 CCC(=O)C(=O)OC 5.14521 1.156650 0.961100 1.1722 62.57 -0.2506 -0.0685 0.1821 1205.4429 0.127308 -420.923548 -420.914173 -420.913229 -420.958907 31.079 -1564.861236 -1573.198321 -1582.088868 -1459.780462 8801 gdb_8802 CNC(=N)C(=O)CO 5.06380 1.145730 0.945320 1.6307 64.45 -0.2373 -0.0705 0.1667 1190.4235 0.128718 -417.073709 -417.064301 -417.063356 -417.109169 31.835 -1498.213506 -1506.529255 -1515.419175 -1392.835919 8802 gdb_8803 CNC(=N)C(=O)OC 5.10386 1.218900 0.996230 1.7371 64.40 -0.2253 -0.0358 0.1894 1160.1545 0.129371 -417.095271 -417.085776 -417.084832 -417.130813 31.348 -1511.743855 -1520.005011 -1528.895558 -1406.417724 8803 gdb_8804 CNC(=O)C(=O)CO 5.07310 1.147470 0.946840 0.9386 60.30 -0.2410 -0.0607 0.1804 1178.8592 0.116584 -436.971554 -436.962326 -436.961381 -437.006136 30.829 -1446.381262 -1453.921410 -1462.218334 -1347.190287 8804 gdb_8805 CNC(=O)C(=O)NC 4.98298 1.202490 0.980710 0.0001 65.02 -0.2390 -0.0256 0.2134 1177.6819 0.130404 -417.131003 -417.121791 -417.120847 -417.165579 30.829 -1534.166006 -1542.604747 -1551.495295 -1428.233702 8805 gdb_8806 CNC(=O)C(=O)OC 5.15975 1.217650 0.997560 1.9384 60.48 -0.2490 -0.0421 0.2069 1147.7431 0.117421 -436.994595 -436.985484 -436.984540 -437.029245 29.972 -1460.839697 -1468.453264 -1476.750815 -1361.691392 8806 gdb_8807 COC(=O)C(=O)CO 5.25168 1.163640 0.964020 2.4291 55.89 -0.2532 -0.0712 0.1820 1147.0101 0.103735 -456.837318 -456.828230 -456.827285 -456.872014 29.820 -1374.417902 -1381.157349 -1388.861277 -1282.036028 8807 gdb_8808 COC(=O)C(=O)OC 5.34092 1.240400 1.019550 0.0001 56.02 -0.2662 -0.0556 0.2106 1113.7615 0.104636 -456.861455 -456.852505 -456.851560 -456.896491 28.877 -1389.564087 -1396.390130 -1404.094058 -1297.395565 8808 gdb_8809 C(C(=O)C(=O)CO)O 5.16852 1.096520 0.914790 0.0004 55.61 -0.2428 -0.0853 0.1576 1179.4221 0.102822 -456.812787 -456.803527 -456.802583 -456.847571 30.729 -1359.024479 -1365.655994 -1373.360550 -1266.697825 8809 gdb_8810 CCC(=O)C(=NC)N 3.88251 1.261380 0.969940 1.8590 72.25 -0.2392 -0.0478 0.1914 1218.3510 0.151559 -381.154886 -381.145198 -381.144254 -381.189705 33.936 -1685.486036 -1695.403816 -1705.480356 -1566.591279 8810 gdb_8811 CN=C(C(=O)CO)N 3.99997 1.273280 0.978180 3.9781 65.58 -0.2487 -0.0632 0.1855 1154.8002 0.128286 -417.077133 -417.067883 -417.066939 -417.111158 32.390 -1500.362096 -1508.776992 -1517.667540 -1394.084035 8811 gdb_8812 CNC(=O)C(=NC)N 3.78159 1.350570 1.008320 1.6129 69.65 -0.2323 -0.0167 0.2155 1160.0852 0.141479 -397.227079 -397.217538 -397.216594 -397.261526 32.907 -1582.183622 -1591.304466 -1600.788009 -1469.432805 8812 gdb_8813 CN=C(C(=O)OC)N 4.09202 1.340790 1.024260 1.1249 65.69 -0.2383 -0.0329 0.2054 1134.3064 0.128806 -417.090748 -417.081521 -417.080576 -417.124822 31.771 -1508.905631 -1517.334960 -1526.224880 -1402.658318 8813 gdb_8814 CC(C#C)C(=O)CO 2.95439 1.523440 1.044360 2.6010 66.87 -0.2607 -0.0318 0.2289 1092.2019 0.126759 -383.721045 -383.711874 -383.710930 -383.755643 32.451 -1574.464634 -1582.930358 -1591.820906 -1469.162349 8814 gdb_8815 CC(C#N)C(=O)CO 2.98458 1.530690 1.051210 2.8037 62.07 -0.2828 -0.0502 0.2326 1066.6426 0.116318 -399.826706 -399.817823 -399.816879 -399.861119 30.532 -1492.163691 -1499.920958 -1508.218509 -1393.122691 8815 gdb_8816 CCC(=O)C(C)C#C 2.85462 1.448580 1.104770 2.1039 73.86 -0.2413 -0.0160 0.2253 1131.5991 0.149971 -347.797651 -347.787930 -347.786986 -347.832901 34.230 -1758.868821 -1768.767148 -1778.843688 -1640.860734 8816 gdb_8817 CCC(=O)C(C)C#N 2.93353 1.492510 1.043330 2.2879 69.11 -0.2668 -0.0341 0.2327 1129.4507 0.139518 -363.905971 -363.896557 -363.895613 -363.941103 32.243 -1678.236425 -1687.438217 -1696.921760 -1566.531665 8817 gdb_8818 CCC(=O)C(O)C#C 3.00552 1.468040 1.080170 2.9324 66.76 -0.2604 -0.0340 0.2264 1099.6258 0.126670 -383.722307 -383.713070 -383.712126 -383.757124 32.428 -1575.256550 -1583.680859 -1592.571406 -1470.091690 8818 gdb_8819 CCC(=O)C(O)C#N 3.04160 1.475740 1.082820 3.8059 61.96 -0.2922 -0.0545 0.2377 1075.6843 0.116245 -399.827458 -399.818588 -399.817644 -399.861881 30.427 -1492.635578 -1500.401002 -1508.698553 -1393.600853 8819 gdb_8820 CNC(=N)C(O)C#N 4.01433 1.345410 1.050320 3.9739 63.51 -0.2379 -0.0112 0.2267 1079.3263 0.118030 -395.986363 -395.977268 -395.976324 -396.020795 31.147 -1431.474786 -1439.098393 -1447.395944 -1332.085518 8820 gdb_8821 CNC(=O)C(C)C#C 2.81385 1.620010 1.094670 3.0037 71.82 -0.2429 0.0308 0.2737 1091.2571 0.139895 -363.867661 -363.858131 -363.857187 -363.902623 33.263 -1654.196555 -1663.325556 -1672.809100 -1542.385119 8821 gdb_8822 CNC(=O)C(C)C#N 2.83879 1.638930 1.102020 0.9774 66.79 -0.2655 0.0126 0.2780 1064.3945 0.129517 -379.974980 -379.965721 -379.964776 -380.010229 31.272 -1572.936022 -1581.345898 -1590.235818 -1467.682055 8822 gdb_8823 CNC(=O)C(N)C#C 2.87365 1.628940 1.080860 3.4833 68.01 -0.2390 0.0220 0.2610 1073.1748 0.129126 -379.908972 -379.899589 -379.898645 -379.943517 32.714 -1531.515408 -1539.847473 -1548.738020 -1425.819675 8823 gdb_8824 CNC(=O)C(N)C#N 2.89851 1.644740 1.090600 2.5378 63.12 -0.2611 0.0021 0.2632 1045.9625 0.118759 -396.014872 -396.005800 -396.004856 -396.049329 30.743 -1449.364440 -1457.002479 -1465.300031 -1349.990860 8824 gdb_8825 CNC(=O)C(O)C#C 2.93351 1.620300 1.095640 4.1948 64.28 -0.2567 0.0132 0.2699 1050.6311 0.116583 -399.790150 -399.781137 -399.780193 -399.824388 31.437 -1469.224472 -1476.900162 -1485.197714 -1370.073658 8825 gdb_8826 CNC(=O)C(O)C#N 2.97916 1.616470 1.108500 4.2910 59.43 -0.2837 -0.0077 0.2760 1024.9208 0.106092 -415.895518 -415.886808 -415.885864 -415.929728 29.502 -1386.739669 -1393.716314 -1401.420870 -1293.948658 8826 gdb_8827 COC(=O)C(C)C#C 3.06665 1.517430 1.153490 1.4920 67.17 -0.2593 0.0044 0.2637 1066.2938 0.127246 -383.740214 -383.730833 -383.729889 -383.775237 32.097 -1586.493354 -1594.827301 -1603.717849 -1481.457760 8827 gdb_8828 COC(=O)C(C)C#N 3.02982 1.605890 1.128580 3.1452 62.25 -0.2909 -0.0118 0.2792 1040.4353 0.116928 -399.847300 -399.838290 -399.837345 -399.882150 30.042 -1505.086612 -1512.764184 -1521.061108 -1406.319833 8828 gdb_8829 COC(=O)C(N)C#C 3.17209 1.488990 1.176020 1.7226 63.72 -0.2483 -0.0013 0.2470 1040.0346 0.116734 -399.781914 -399.772772 -399.771827 -399.816152 31.438 -1464.056308 -1471.651050 -1479.947974 -1364.905494 8829 gdb_8830 COC(=O)C(N)C#N 3.07155 1.597620 1.141910 3.9089 58.68 -0.2748 -0.0161 0.2587 1015.2810 0.105895 -415.887385 -415.878323 -415.877379 -415.922966 29.672 -1381.636139 -1388.391900 -1396.096456 -1289.705443 8830 gdb_8831 COC(=O)C(O)C#C 3.12370 1.552930 1.166170 2.8521 59.90 -0.2692 -0.0083 0.2609 1016.0887 0.103959 -419.662043 -419.653132 -419.652187 -419.696179 30.471 -1401.107115 -1407.958259 -1415.662187 -1308.629859 8831 gdb_8832 COC(=O)C(O)C#N 3.14437 1.577690 1.164200 4.3413 55.19 -0.3096 -0.0289 0.2807 991.9639 0.093541 -435.767068 -435.758515 -435.757571 -435.800970 28.473 -1318.407077 -1324.593688 -1331.705247 -1232.160357 8832 gdb_8833 OCC(=O)C(O)C#C 3.08590 1.475580 1.093120 1.4422 59.80 -0.2755 -0.0496 0.2259 1040.7873 0.103281 -419.642276 -419.633396 -419.632452 -419.676596 30.960 -1388.703145 -1395.573741 -1403.278296 -1296.341350 8833 gdb_8834 OCC(=O)C(O)C#N 3.13445 1.478070 1.090560 2.6000 55.09 -0.2972 -0.0703 0.2268 1019.7336 0.092652 -435.745727 -435.737120 -435.736176 -435.779897 29.096 -1305.015407 -1311.168133 -1318.279692 -1218.936860 8834 gdb_8835 CC(C=O)C(=O)CO 2.77274 1.544750 1.114790 3.2568 62.55 -0.2685 -0.0613 0.2071 1063.7167 0.126591 -420.900013 -420.890719 -420.889775 -420.934912 31.457 -1550.092812 -1558.480725 -1567.371272 -1444.723383 8835 gdb_8836 CCC(=N)N(C)C=O 3.75276 1.309110 0.988410 0.8512 72.10 -0.2589 -0.0192 0.2398 1174.5614 0.153464 -381.156664 -381.147697 -381.146752 -381.190461 31.943 -1686.601747 -1696.971961 -1707.047873 -1567.065676 8836 gdb_8837 CCC(=O)C(C)C=O 2.69416 1.533860 1.102400 1.6830 69.59 -0.2514 -0.0506 0.2007 1122.4788 0.149835 -384.978302 -384.968527 -384.967583 -385.013699 33.167 -1735.553097 -1745.416911 -1755.493451 -1617.381230 8837 gdb_8838 CCC(=O)C(O)C=O 3.54794 1.282780 1.065850 4.2967 63.28 -0.2567 -0.0517 0.2051 1120.7763 0.126547 -420.899752 -420.890615 -420.889671 -420.934646 31.240 -1549.929032 -1558.415464 -1567.306011 -1444.556466 8838 gdb_8839 CCC(=O)N(C)C=N 4.61502 1.224800 0.985620 1.9672 72.50 -0.2475 -0.0119 0.2356 1186.9243 0.152888 -381.163232 -381.153888 -381.152944 -381.198032 32.297 -1690.723227 -1700.856869 -1710.933409 -1571.816546 8839 gdb_8840 CCC(=O)N(C)C=O 4.65375 1.217450 0.982610 3.7721 66.98 -0.2557 -0.0283 0.2274 1167.6855 0.140459 -401.060939 -401.051817 -401.050873 -401.095202 31.381 -1638.804387 -1648.188784 -1657.672328 -1526.298298 8840 gdb_8841 CN(C=N)C(=O)CO 4.73955 1.239960 0.995100 2.0034 65.44 -0.2616 -0.0263 0.2353 1122.4845 0.129618 -417.086522 -417.077612 -417.076668 -417.121916 30.509 -1506.253778 -1514.882027 -1523.772575 -1400.834776 8841 gdb_8842 CN(C=O)C(=N)CO 4.69988 1.205820 0.975220 4.0193 64.08 -0.2500 -0.0181 0.2319 1133.9435 0.129866 -417.077667 -417.068861 -417.067916 -417.111799 30.662 -1500.697186 -1509.390696 -1518.280616 -1394.486268 8842 gdb_8843 CN(C=O)C(=O)CN 4.69831 1.215430 0.982280 2.3670 63.19 -0.2501 -0.0324 0.2176 1137.9886 0.129681 -417.102972 -417.093807 -417.092863 -417.137670 30.935 -1516.576301 -1525.044535 -1533.935083 -1410.720553 8843 gdb_8844 CN(C=O)C(=O)CO 4.77866 1.231730 0.991490 2.1962 60.09 -0.2744 -0.0434 0.2310 1103.8107 0.117190 -436.983263 -436.974626 -436.973682 -437.016875 29.652 -1453.728765 -1461.639771 -1469.937322 -1353.929106 8844 gdb_8845 CNC(=O)C(C)C=O 2.67102 1.743270 1.107070 1.4870 66.90 -0.2493 -0.0446 0.2047 1070.0086 0.139744 -401.047496 -401.037975 -401.037030 -401.082658 32.056 -1630.368783 -1639.502804 -1648.985720 -1518.426825 8845 gdb_8846 CNC(=O)C(O)C=O 3.78665 1.310100 1.131840 1.9254 59.93 -0.2529 -0.0459 0.2070 1061.5278 0.117193 -436.977001 -436.968309 -436.967365 -437.010934 29.825 -1449.799304 -1457.675797 -1465.973348 -1350.201075 8846 gdb_8847 CNC(=O)N(C)C=N 4.71088 1.271780 1.014330 3.0835 70.13 -0.2393 0.0134 0.2527 1140.3573 0.142081 -397.222835 -397.213449 -397.212504 -397.257934 31.867 -1579.520474 -1588.738581 -1598.221497 -1467.178793 8847 gdb_8848 CNC(=O)N(C)C=O 4.74554 1.265680 1.012040 4.9934 64.71 -0.2551 -0.0033 0.2518 1120.3071 0.129712 -417.121678 -417.112508 -417.111564 -417.156343 30.886 -1528.314485 -1536.779581 -1545.670129 -1422.438029 8848 gdb_8849 CN(C=O)C(=N)OC 4.64735 1.293430 1.047180 2.5757 64.83 -0.2565 -0.0108 0.2456 1095.4424 0.129611 -417.087611 -417.078739 -417.077795 -417.121463 30.368 -1506.937136 -1515.589230 -1524.479777 -1400.550515 8849 gdb_8850 COC(=O)C(C)C=O 3.57792 1.227420 1.117290 2.6630 62.82 -0.2556 -0.0357 0.2199 1117.9027 0.127361 -420.919612 -420.910237 -420.909293 -420.955234 30.904 -1562.391361 -1570.728446 -1579.618993 -1457.475621 8850 gdb_8851 COC(=O)C(O)C=O 3.86492 1.340710 1.129220 3.6343 56.01 -0.2753 -0.0527 0.2226 1039.7383 0.104018 -456.843478 -456.834750 -456.833805 -456.877672 29.146 -1378.283358 -1385.248708 -1392.952636 -1285.586473 8851 gdb_8852 CN(C=N)C(=O)OC 4.77422 1.321060 1.048390 1.7763 65.83 -0.2481 0.0017 0.2498 1095.0799 0.129948 -417.102409 -417.093384 -417.092440 -417.136614 30.305 -1516.223014 -1524.779099 -1533.669647 -1410.057904 8852 gdb_8853 CN(C=O)C(=O)OC 4.80954 1.314650 1.046040 3.7931 60.52 -0.2676 -0.0155 0.2521 1075.2332 0.117515 -437.000781 -436.991961 -436.991017 -437.034664 29.366 -1464.721468 -1472.517639 -1480.815191 -1365.091864 8853 gdb_8854 OCC(=O)C(O)C=O 4.02985 1.199320 1.085700 2.6706 56.15 -0.2726 -0.0708 0.2017 1073.3688 0.103338 -456.820411 -456.811767 -456.810823 -456.854408 29.588 -1363.808608 -1370.826668 -1378.531224 -1270.988104 8854 gdb_8855 CC(CO)C(=O)C#C 3.94984 1.221590 1.029570 1.4766 67.85 -0.2627 -0.0582 0.2045 1127.8875 0.126961 -383.714150 -383.704768 -383.703824 -383.748578 32.656 -1570.137960 -1578.471279 -1587.361827 -1464.728998 8855 gdb_8856 CC(CO)C(=O)C#N 3.97423 1.227330 1.027780 3.7768 62.62 -0.2861 -0.0869 0.1992 1104.2885 0.116317 -399.814633 -399.805535 -399.804590 -399.848943 30.871 -1484.587775 -1492.210127 -1500.507051 -1385.482141 8856 gdb_8857 CCC(C)C(=O)C#C 3.81909 1.202740 1.024840 2.6991 75.09 -0.2597 -0.0555 0.2043 1189.7545 0.150318 -347.792585 -347.782936 -347.781992 -347.827480 33.949 -1755.689861 -1765.633368 -1775.709908 -1637.459008 8857 gdb_8858 CCC(C)C(=O)C#N 3.84558 1.209360 1.021650 3.7384 69.76 -0.2913 -0.0838 0.2076 1166.2256 0.139756 -363.893635 -363.884294 -363.883350 -363.928329 32.142 -1670.495474 -1679.743074 -1689.226618 -1558.515865 8858 gdb_8859 CCC(O)C(=O)C#C 2.99049 1.477700 1.055010 3.0636 68.88 -0.2708 -0.0724 0.1984 1102.4706 0.127106 -383.722218 -383.713143 -383.712199 -383.756222 32.175 -1575.200702 -1583.726667 -1592.617214 -1469.525677 8859 gdb_8860 CCC(O)C(=O)C#N 2.99481 1.487390 1.059290 1.8794 63.85 -0.2927 -0.1013 0.1914 1078.1764 0.116284 -399.820311 -399.811421 -399.810477 -399.854304 30.606 -1488.150771 -1495.903645 -1504.201196 -1388.846217 8860 gdb_8861 CCN(C)C(=N)C#N 3.64723 1.437750 1.129880 3.2969 73.09 -0.2370 -0.0390 0.1981 1066.9967 0.141739 -360.057500 -360.048340 -360.047396 -360.091647 31.759 -1612.447126 -1621.807678 -1631.291222 -1499.764080 8861 gdb_8862 CCN(C)C(=O)C#C 3.68560 1.422220 1.127540 3.5665 73.65 -0.2426 -0.0232 0.2194 1078.9506 0.139866 -363.855526 -363.846153 -363.845209 -363.889883 32.713 -1646.581733 -1655.809253 -1665.292797 -1534.390654 8862 gdb_8863 CCN(C)C(=O)C#N 3.68187 1.431190 1.132270 5.1736 68.15 -0.2675 -0.0479 0.2195 1054.0807 0.129434 -379.958431 -379.949376 -379.948432 -379.992651 30.831 -1562.551376 -1571.089263 -1579.979811 -1456.651702 8863 gdb_8864 CNC(C)C(=O)C#N 2.61983 1.677870 1.092920 4.6318 67.45 -0.2478 -0.0804 0.1673 1071.2862 0.128413 -379.929336 -379.920024 -379.919080 -379.964275 31.592 -1544.294001 -1552.670619 -1561.561167 -1438.845507 8864 gdb_8865 COC(C)C(=O)C#C 2.30058 1.767960 1.433430 2.0349 67.77 -0.2504 -0.0633 0.1870 978.8033 0.126376 -383.706337 -383.696930 -383.695986 -383.740973 32.315 -1565.235232 -1573.552864 -1582.443411 -1459.956792 8865 gdb_8866 COC(C)C(=O)C#N 3.89820 1.286870 1.083930 4.1770 63.57 -0.2794 -0.0864 0.1931 1086.2459 0.115517 -399.802599 -399.793440 -399.792496 -399.837178 30.602 -1477.036332 -1484.620406 -1492.917957 -1378.099498 8866 gdb_8867 OCC(O)C(=O)C#C 3.17339 1.458650 1.068140 2.3977 61.89 -0.2643 -0.0804 0.1839 1045.6302 0.104245 -419.644424 -419.635856 -419.634911 -419.677868 30.365 -1390.051034 -1397.117413 -1404.821341 -1297.139542 8867 gdb_8868 OCC(O)C(=O)C#N 2.47321 1.966740 1.202550 2.7279 56.34 -0.2825 -0.1017 0.1808 941.8838 0.093050 -435.738650 -435.730101 -435.729156 -435.772282 29.181 -1300.574526 -1306.763647 -1313.874579 -1214.158379 8868 gdb_8869 CC(CO)C(=O)C=O 3.33059 1.272260 1.088570 1.0082 61.84 -0.2511 -0.0988 0.1523 1099.5774 0.127143 -420.889506 -420.880229 -420.879285 -420.924227 31.542 -1543.499575 -1551.898155 -1560.788703 -1438.018450 8869 gdb_8870 CCC(C)C(=O)C=O 3.25047 1.271640 1.083930 1.2039 68.87 -0.2477 -0.0936 0.1541 1155.4944 0.150461 -384.968072 -384.958498 -384.957554 -385.003088 32.888 -1729.133680 -1739.123623 -1749.200163 -1610.722732 8870 gdb_8871 CCC(O)C(=O)C=O 2.74689 1.575750 1.103020 0.9376 62.82 -0.2666 -0.1093 0.1573 1068.9955 0.127074 -420.895403 -420.886293 -420.885348 -420.929691 31.353 -1547.199996 -1555.703370 -1564.593290 -1441.447159 8871 gdb_8872 CCN(C)C(=N)C=O 3.73989 1.343970 1.075520 3.5651 72.10 -0.2278 -0.0671 0.1607 1119.1910 0.152360 -381.125603 -381.116264 -381.115319 -381.160042 32.397 -1667.110690 -1677.247471 -1687.323383 -1547.977479 8872 gdb_8873 CCN(C)C(=O)C=O 3.37838 1.482230 1.134800 2.6610 67.40 -0.2487 -0.0725 0.1762 1064.6360 0.140119 -401.030529 -401.021201 -401.020257 -401.065417 31.580 -1619.721838 -1628.976968 -1638.460512 -1507.607943 8873 gdb_8874 COC(C)C(=O)C=O 3.33753 1.364060 1.140640 1.8566 62.72 -0.2501 -0.0974 0.1527 1076.0729 0.126239 -420.877794 -420.868432 -420.867488 -420.912577 31.345 -1536.150190 -1544.495432 -1553.385979 -1430.707970 8874 gdb_8875 OCC(O)C(=O)C=O 2.88410 1.574110 1.113120 1.8653 56.00 -0.2655 -0.1168 0.1487 1011.9275 0.104200 -456.817460 -456.808889 -456.807944 -456.851145 29.506 -1361.956829 -1369.020698 -1376.724626 -1268.940542 8875 gdb_8876 CC(CO)C(=O)CO 4.28060 1.024820 0.971680 2.5302 64.72 -0.2633 -0.0267 0.2366 1239.8919 0.150857 -422.087121 -422.077384 -422.076440 -422.122502 33.694 -1667.162146 -1677.049178 -1687.125717 -1548.724215 8876 gdb_8877 CCC(=O)C(C)CO 4.24548 1.026520 0.950330 1.2831 71.54 -0.2396 -0.0090 0.2306 1306.9398 0.173894 -386.163575 -386.153239 -386.152295 -386.199639 35.594 -1851.470952 -1862.759839 -1874.022371 -1720.346671 8877 gdb_8878 CCC(=O)C(C)OC 3.25629 1.292270 0.982490 2.5870 72.29 -0.2398 -0.0101 0.2297 1245.5803 0.173166 -386.157013 -386.146754 -386.145809 -386.193134 35.281 -1847.353238 -1858.690443 -1869.952347 -1716.264725 8878 gdb_8879 CCC(=O)C(O)CO 3.92567 1.143140 0.944810 2.4122 64.94 -0.2585 -0.0321 0.2263 1235.5239 0.151318 -422.095078 -422.085646 -422.084702 -422.130083 33.171 -1672.155235 -1682.233657 -1692.310197 -1553.481361 8879 gdb_8880 CCC(C)C(=O)CC 4.00285 1.006760 0.965690 2.3918 78.76 -0.2363 -0.0059 0.2304 1368.7753 0.197317 -350.241575 -350.231015 -350.230071 -350.278334 36.830 -2036.749887 -2049.675945 -2062.124468 -1892.946787 8880 gdb_8881 CCC(C)C(=O)CO 3.62888 1.082550 0.976540 3.0215 71.93 -0.2611 -0.0230 0.2381 1284.5736 0.174404 -386.165699 -386.155785 -386.154840 -386.201274 34.907 -1852.803781 -1864.357477 -1875.619381 -1721.372649 8881 gdb_8882 CCC(C)C(=O)NC 3.71296 1.081910 1.004490 3.3068 76.57 -0.2388 0.0394 0.2782 1305.3584 0.187116 -366.308729 -366.298282 -366.297338 -366.345178 36.052 -1930.285455 -1942.393241 -1954.248769 -1792.665201 8882 gdb_8883 CCC(C)C(=O)OC 4.26054 1.103960 0.981900 1.6032 71.97 -0.2639 0.0180 0.2819 1277.0176 0.174664 -386.186212 -386.176092 -386.175148 -386.222186 34.680 -1865.675873 -1877.100302 -1888.362834 -1734.495117 8883 gdb_8884 CCC(O)C(=O)CC 3.70708 1.150680 0.932590 2.8175 72.23 -0.2625 -0.0235 0.2390 1298.4766 0.174298 -386.171978 -386.162088 -386.161144 -386.207242 34.954 -1856.743910 -1868.312666 -1879.575198 -1725.117622 8884 gdb_8885 CCC(O)C(=O)CO 3.82380 1.156410 0.937390 1.7755 65.27 -0.2744 -0.0397 0.2347 1235.9485 0.150926 -422.093417 -422.083919 -422.082974 -422.128287 33.425 -1671.112943 -1681.149949 -1691.225861 -1552.354355 8885 gdb_8886 CCC(O)C(=O)NC 3.68858 1.196910 0.974080 4.0418 69.50 -0.2539 0.0230 0.2769 1243.2594 0.163929 -402.239166 -402.229325 -402.228381 -402.274500 34.215 -1750.300814 -1761.011137 -1771.680673 -1625.095825 8886 gdb_8887 CCC(O)C(=O)OC 3.72209 1.244720 1.000730 2.6819 65.36 -0.2658 0.0037 0.2694 1199.0025 0.151515 -422.114698 -422.105120 -422.104176 -422.149509 33.056 -1684.466962 -1694.453768 -1704.530307 -1565.671351 8887 gdb_8888 CCC(=O)N(C)CC 3.51088 1.279130 1.028430 3.3320 76.60 -0.2311 0.0377 0.2687 1234.4670 0.186965 -366.302587 -366.292291 -366.291347 -366.338589 35.554 -1926.431295 -1938.633835 -1950.489362 -1788.530544 8888 gdb_8889 CCN(C)C(=O)CO 3.59643 1.289590 1.036010 4.4505 69.37 -0.2460 0.0234 0.2694 1173.1138 0.163920 -402.227992 -402.218259 -402.217315 -402.263522 33.603 -1743.289028 -1754.067123 -1764.736658 -1618.207032 8889 gdb_8890 CCN(C)C(=O)NC 3.69239 1.313470 1.051840 3.5913 73.55 -0.2245 0.0693 0.2938 1190.6834 0.175786 -382.359014 -382.348614 -382.347670 -382.395295 35.142 -1813.235574 -1824.483673 -1835.746204 -1681.887272 8890 gdb_8891 CCN(C)C(=O)OC 3.64474 1.365450 1.097150 2.1909 69.59 -0.2342 0.0629 0.2971 1143.9913 0.163706 -402.241601 -402.231502 -402.230558 -402.277872 33.620 -1751.828798 -1762.377224 -1773.046760 -1627.211786 8891 gdb_8892 CNC(=O)C(C)CO 4.06450 1.047740 1.018540 2.4384 69.36 -0.2415 0.0350 0.2765 1250.4736 0.163652 -402.230759 -402.220520 -402.219575 -402.266979 34.817 -1745.025345 -1755.485920 -1766.154828 -1620.376330 8892 gdb_8893 CNC(=O)C(C)OC 3.19926 1.366090 1.030450 3.2816 69.87 -0.2380 0.0376 0.2756 1188.1593 0.163342 -402.227427 -402.217365 -402.216421 -402.263094 34.232 -1742.934485 -1753.506130 -1764.175665 -1617.938458 8893 gdb_8894 CNC(=O)C(O)CO 2.53124 1.733340 1.080880 3.4859 61.91 -0.2523 0.0227 0.2750 1076.5582 0.141410 -438.164538 -438.155401 -438.154457 -438.198696 32.150 -1567.137839 -1576.512196 -1585.995740 -1454.309838 8894 gdb_8895 CNC(C)C(=O)OC 4.36588 1.130950 1.027210 1.6664 69.01 -0.2157 0.0156 0.2312 1226.5163 0.163460 -402.221682 -402.211754 -402.210810 -402.257007 34.002 -1739.329446 -1749.985177 -1760.654712 -1614.118810 8895 gdb_8896 COC(=O)C(C)CO 4.43514 1.121490 0.980460 0.3898 64.82 -0.2653 0.0155 0.2808 1213.3705 0.151289 -422.108039 -422.098183 -422.097238 -422.143467 33.403 -1680.288379 -1690.100738 -1700.176650 -1561.879941 8896 gdb_8897 COC(=O)C(N)CO 3.81584 1.217820 1.019610 3.0980 61.55 -0.2328 0.0090 0.2419 1160.6562 0.140714 -438.151658 -438.142045 -438.141101 -438.186647 32.733 -1559.055523 -1568.131186 -1577.614729 -1446.748982 8897 gdb_8898 COC(=O)C(O)CO 3.95432 1.236760 1.010410 2.8376 58.18 -0.2606 -0.0049 0.2556 1138.4722 0.128614 -458.037488 -458.028414 -458.027470 -458.071764 31.237 -1499.683759 -1508.209096 -1517.099644 -1393.667369 8898 gdb_8899 COC(C)C(=O)CO 3.34486 1.307010 0.995570 3.7305 65.27 -0.2622 -0.0272 0.2350 1179.8213 0.150122 -422.080486 -422.070790 -422.069846 -422.115735 33.463 -1662.998624 -1672.911384 -1682.987923 -1544.477862 8899 gdb_8900 COC(C)C(=O)OC 2.76385 1.638740 1.136330 2.4755 65.65 -0.2495 0.0053 0.2548 1090.4022 0.150708 -422.097621 -422.087770 -422.086825 -422.133206 33.108 -1673.750991 -1683.566486 -1693.642398 -1555.441071 8900 gdb_8901 OCC(O)C(=O)CO 2.63175 1.574120 1.058180 2.4202 57.86 -0.2723 -0.0393 0.2330 1075.5418 0.127783 -458.014739 -458.005650 -458.004706 -458.048815 32.028 -1485.408557 -1493.924481 -1502.815029 -1379.266665 8901 gdb_8902 CC(C#C)C(O)CO 3.67697 1.163660 1.061540 2.2396 69.66 -0.2560 0.0459 0.3019 1162.9916 0.150937 -384.897766 -384.888216 -384.887271 -384.932007 34.753 -1685.016032 -1695.021036 -1705.096948 -1566.118764 8902 gdb_8903 CC(C#N)C(O)CO 2.87399 1.289680 1.222140 4.3244 64.51 -0.2751 0.0373 0.3125 1079.4882 0.140503 -401.005070 -400.995710 -400.994766 -401.039273 33.093 -1603.746087 -1612.981137 -1622.464680 -1491.202347 8903 gdb_8904 CC(CO)C(C)C#C 2.65129 1.461200 0.998410 1.0228 77.04 -0.2559 0.0538 0.3097 1194.3169 0.174017 -348.971680 -348.961626 -348.960682 -349.006228 36.582 -1867.730965 -1879.197437 -1890.459969 -1735.911405 8904 gdb_8905 CC(CO)C(C)C#N 2.67754 1.472040 1.006160 3.2079 71.83 -0.2747 0.0349 0.3096 1166.1048 0.163709 -365.081056 -365.071305 -365.070361 -365.115554 34.533 -1787.761218 -1798.528645 -1809.198181 -1662.287656 8905 gdb_8906 CC(CO)C(N)C#N 3.64901 1.163240 1.056810 3.9002 68.26 -0.2671 0.0268 0.2938 1154.2283 0.152958 -381.123967 -381.114306 -381.113362 -381.158377 34.028 -1666.084086 -1676.018808 -1686.095348 -1546.932677 8906 gdb_8907 CC(CO)C(O)C#C 3.73927 1.163850 1.056350 0.3961 69.64 -0.2650 0.0305 0.2954 1158.7342 0.150270 -384.895434 -384.885511 -384.884567 -384.929952 35.393 -1683.552681 -1693.323624 -1703.400163 -1564.829233 8907 gdb_8908 CC(CO)C(O)C#N 3.73955 1.170620 1.061930 3.9493 64.60 -0.2799 0.0100 0.2899 1131.7690 0.139996 -401.001805 -400.992276 -400.991331 -401.036126 33.288 -1601.697270 -1610.826271 -1620.309187 -1489.227577 8908 gdb_8909 CCC(C)C(C)C#C 3.37358 1.221840 0.960320 0.6727 84.35 -0.2576 0.0572 0.3148 1282.6668 0.197546 -313.048996 -313.038745 -313.037801 -313.083784 37.791 -2052.580684 -2065.701270 -2078.149793 -1907.796787 8909 gdb_8910 CCC(C)C(C)C#N 3.38399 1.231940 0.964620 4.0584 79.03 -0.3104 0.0385 0.3489 1254.2468 0.187411 -329.158611 -329.148722 -329.147778 -329.193251 35.662 -1972.760912 -1985.219475 -1997.075003 -1834.261518 8910 gdb_8911 CCC(C)C(N)C#N 3.41318 1.240090 0.973250 4.7661 75.47 -0.2597 0.0251 0.2849 1227.4920 0.176332 -345.199450 -345.189645 -345.188701 -345.233997 35.332 -1849.783580 -1861.405675 -1872.668206 -1717.603202 8911 gdb_8912 CCC(C)C(O)C#C 3.46929 1.231810 0.978510 1.2873 77.18 -0.2632 0.0325 0.2958 1233.6964 0.173705 -348.974066 -348.963960 -348.963016 -349.008863 36.661 -1869.228202 -1880.662043 -1891.924575 -1737.564891 8912 gdb_8913 CCC(C)C(O)C#N 3.48431 1.239950 0.981800 3.4102 72.00 -0.2979 0.0123 0.3101 1206.5033 0.163438 -365.081029 -365.071291 -365.070347 -365.115648 34.589 -1787.744276 -1798.519860 -1809.189396 -1662.346642 8913 gdb_8914 CCC(N)C(N)C#N 3.56726 1.237310 0.982000 4.0153 72.52 -0.2481 0.0367 0.2848 1205.1281 0.165372 -361.246633 -361.236838 -361.235894 -361.281193 34.988 -1730.787166 -1741.526355 -1752.195891 -1604.992319 8914 gdb_8915 CCC(O)C(C)C#C 3.50266 1.244500 0.976450 1.7600 77.34 -0.2546 0.0528 0.3073 1234.8755 0.173603 -348.975466 -348.965302 -348.964358 -349.010345 36.775 -1870.106714 -1881.504160 -1892.766692 -1738.494859 8915 gdb_8916 CCC(O)C(C)C#N 3.52556 1.250880 0.980480 4.9869 72.17 -0.2835 0.0346 0.3181 1208.0952 0.163458 -365.084496 -365.074728 -365.073784 -365.119135 34.632 -1789.919849 -1800.676609 -1811.346144 -1664.534766 8916 gdb_8917 CCC(O)C(N)C#N 3.62974 1.248930 0.987020 3.9344 68.88 -0.2699 0.0273 0.2972 1184.1433 0.152681 -381.128176 -381.118556 -381.117612 -381.162548 34.138 -1668.725271 -1678.685721 -1688.762261 -1549.550017 8917 gdb_8918 CCC(O)C(O)C#C 3.62753 1.247890 0.991530 0.1327 70.26 -0.2530 0.0300 0.2830 1188.5372 0.149976 -384.899141 -384.889211 -384.888267 -384.933710 35.555 -1685.878857 -1695.645407 -1705.721947 -1567.187412 8918 gdb_8919 CCC(O)C(O)C#N 3.65373 1.253290 0.994070 3.9670 65.19 -0.2797 0.0095 0.2892 1163.0035 0.139777 -401.005303 -400.995805 -400.994861 -401.039565 33.422 -1603.892296 -1613.040750 -1622.524293 -1491.385580 8919 gdb_8920 CCN(C)C(C)C#N 3.54245 1.303540 1.024730 4.1025 76.55 -0.2327 0.0329 0.2656 1186.2827 0.175610 -345.185468 -345.175778 -345.174834 -345.220009 34.642 -1841.009750 -1852.704007 -1863.966539 -1708.825606 8920 gdb_8921 CNC(C)C(O)C#N 2.40737 1.726800 1.287050 4.8427 68.33 -0.2549 0.0244 0.2792 1027.0181 0.153183 -381.122537 -381.113329 -381.112385 -381.156347 32.942 -1665.186748 -1675.405732 -1685.482271 -1545.658833 8921 gdb_8922 COC(C)C(C)C#C 3.44854 1.315060 1.021480 1.0641 77.61 -0.2510 0.0560 0.3070 1191.1236 0.173348 -348.968593 -348.958457 -348.957513 -349.003509 36.273 -1865.793845 -1877.208861 -1888.471393 -1734.205208 8922 gdb_8923 COC(C)C(C)C#N 3.45643 1.326340 1.025940 3.8275 72.41 -0.2690 0.0370 0.3060 1163.4519 0.163103 -365.077516 -365.067717 -365.066773 -365.112294 34.214 -1785.539836 -1796.277143 -1806.946678 -1660.241977 8923 gdb_8924 COC(C)C(N)C#N 2.38830 1.770120 1.273080 4.2213 68.36 -0.2542 0.0238 0.2780 1028.5329 0.152286 -381.116746 -381.107058 -381.106114 -381.151442 33.743 -1661.552843 -1671.470623 -1681.547162 -1542.580902 8924 gdb_8925 COC(C)C(O)C#C 2.65424 1.567120 1.216080 2.4103 69.80 -0.2588 0.0407 0.2995 1069.9997 0.150141 -384.891229 -384.881474 -384.880530 -384.925799 34.662 -1680.914006 -1690.790370 -1700.866910 -1562.223189 8925 gdb_8926 COC(C)C(O)C#N 2.67118 1.577460 1.229310 4.4289 64.94 -0.2776 0.0206 0.2982 1042.6733 0.139837 -400.998801 -400.989395 -400.988451 -401.033252 32.593 -1599.812233 -1609.018417 -1618.501961 -1487.424116 8926 gdb_8927 NC(C#N)C(O)CO 3.90070 1.188200 1.085580 6.9425 61.34 -0.2631 0.0253 0.2884 1100.2059 0.129722 -417.048409 -417.039290 -417.038346 -417.082145 32.334 -1482.337528 -1490.834627 -1499.725175 -1375.878116 8927 gdb_8928 NC(CO)C(N)C#N 3.68194 1.198120 1.067530 2.7404 64.75 -0.2560 0.0113 0.2674 1119.2391 0.142537 -397.169528 -397.160373 -397.159429 -397.203361 32.962 -1546.069852 -1555.432914 -1564.916457 -1432.933744 8928 gdb_8929 NC(CO)C(O)C#N 3.99020 1.181460 1.096350 4.9092 61.15 -0.2707 0.0234 0.2940 1091.9102 0.130361 -417.053002 -417.044146 -417.043201 -417.086471 31.635 -1485.219677 -1493.881811 -1502.771731 -1378.592720 8929 gdb_8930 OCC(O)C(O)C#C 3.80303 1.261960 1.001030 1.6984 62.98 -0.2611 0.0283 0.2895 1125.3694 0.127106 -420.821504 -420.812043 -420.811099 -420.855576 33.798 -1500.827708 -1509.110827 -1518.001374 -1394.939329 8930 gdb_8931 OCC(O)C(O)C#N 3.82733 1.269240 1.004800 5.2351 57.96 -0.2836 0.0072 0.2908 1098.9152 0.116716 -436.927471 -436.918366 -436.917422 -436.961373 31.771 -1418.718783 -1426.336115 -1434.633666 -1319.101102 8931 gdb_8932 CC(C=O)C(O)CO 3.64430 1.072690 1.029400 2.9342 64.69 -0.2481 -0.0277 0.2204 1197.5428 0.150990 -422.075793 -422.066220 -422.065276 -422.110799 33.571 -1660.053724 -1670.043667 -1680.120207 -1541.380477 8932 gdb_8933 CC(CO)C(C)C=O 2.63222 1.396630 0.978150 1.6748 72.08 -0.2465 -0.0200 0.2265 1208.5285 0.173704 -386.149654 -386.139498 -386.138554 -386.185070 35.508 -1842.735399 -1854.137238 -1865.399769 -1711.204493 8933 gdb_8934 CC(CO)C(O)C=O 4.29598 1.096970 1.028200 0.9051 64.86 -0.2644 -0.0400 0.2244 1167.1064 0.150821 -422.080414 -422.070916 -422.069972 -422.114725 33.546 -1662.953443 -1672.990450 -1683.066989 -1543.844077 8934 gdb_8935 CC(CO)N(C)C=O 2.69323 1.450920 1.340180 4.7094 68.99 -0.2316 0.0392 0.2707 1053.9676 0.163496 -402.216303 -402.206391 -402.205447 -402.251431 34.151 -1735.954075 -1746.619846 -1757.289381 -1610.619820 8935 gdb_8936 CCC(C)C(C)C=O 3.39210 1.170280 0.929540 2.7964 79.13 -0.2437 -0.0171 0.2266 1303.6273 0.197242 -350.226818 -350.216426 -350.215482 -350.262661 36.738 -2027.489737 -2040.521216 -2052.969740 -1883.111838 8936 gdb_8937 CCC(C)C(O)C=O 3.66694 1.165180 0.964060 2.2640 72.34 -0.2691 -0.0381 0.2310 1247.8276 0.174275 -386.156619 -386.146886 -386.145942 -386.191478 34.796 -1847.105999 -1858.773274 -1870.035806 -1715.225570 8937 gdb_8938 CCC(C)N(C)C=O 2.54857 1.450800 1.189340 3.9071 76.12 -0.2385 0.0340 0.2725 1142.7593 0.186942 -366.298534 -366.288456 -366.287512 -366.333864 35.387 -1923.888001 -1936.227338 -1948.082865 -1785.565564 8938 gdb_8939 CCC(O)C(C)C=O 3.48056 1.196580 0.956420 3.0391 72.07 -0.2444 -0.0152 0.2292 1250.2458 0.173746 -386.155820 -386.145729 -386.144785 -386.191081 35.499 -1846.604620 -1858.047246 -1869.309778 -1714.976449 8939 gdb_8940 CCC(O)C(O)C=O 3.93596 1.167450 0.974050 2.3147 65.26 -0.2617 -0.0365 0.2252 1202.7265 0.150709 -422.085581 -422.076166 -422.075221 -422.119817 33.543 -1666.195782 -1676.284872 -1686.360784 -1547.039353 8940 gdb_8941 COC(C)C(C)C=O 3.46305 1.255280 0.986440 3.0266 72.64 -0.2486 -0.0221 0.2266 1211.9180 0.172990 -386.145238 -386.134975 -386.134030 -386.181148 35.225 -1839.964320 -1851.299015 -1862.560919 -1708.743403 8941 gdb_8942 COC(C)C(O)C=O 2.92058 1.541710 1.169410 3.1890 65.38 -0.2595 -0.0294 0.2302 1067.6220 0.150090 -422.074045 -422.064487 -422.063543 -422.108573 33.239 -1658.956838 -1668.956194 -1679.032734 -1539.983642 8942 gdb_8943 OCC(O)C(O)C=O 4.25461 1.167510 0.973390 1.7998 58.05 -0.2662 -0.0371 0.2291 1142.3735 0.127994 -458.009271 -458.000395 -457.999451 -458.043037 31.594 -1481.977338 -1490.626922 -1499.517469 -1375.640918 8943 gdb_8944 CC(CO)C(C)CO 3.04633 1.152540 0.890770 1.6560 74.68 -0.2577 0.0770 0.3347 1328.4935 0.198006 -387.332730 -387.322235 -387.321290 -387.368075 37.807 -1957.274617 -1970.240836 -1982.688732 -1812.328196 8944 gdb_8945 CC(CO)C(O)CO 4.10332 0.992100 0.951400 2.2771 67.16 -0.2551 0.0605 0.3156 1284.4674 0.175025 -423.264267 -423.254241 -423.253296 -423.299134 36.012 -1777.980236 -1789.463023 -1800.724927 -1645.848803 8945 gdb_8946 CCC(C)C(C)CC 3.53569 1.039220 0.864780 0.0249 88.94 -0.2931 0.0849 0.3780 1473.9410 0.244833 -315.487648 -315.476680 -315.475736 -315.523570 40.332 -2327.153522 -2343.378395 -2358.198902 -2156.339297 8946 gdb_8947 CCC(C)C(C)CO 3.65085 1.045910 0.866640 1.3036 81.80 -0.2617 0.0793 0.3410 1410.9719 0.221258 -351.410262 -351.399350 -351.398406 -351.446793 39.176 -2142.259878 -2156.742158 -2170.376673 -1984.942744 8947 gdb_8948 CCC(C)C(C)OC 3.58358 1.123170 0.913140 1.0264 82.38 -0.2473 0.0850 0.3323 1374.4738 0.220716 -351.408443 -351.397626 -351.396682 -351.444224 38.807 -2141.118439 -2155.660332 -2169.294848 -1983.330673 8948 gdb_8949 CCC(C)C(O)CC 3.68315 1.059670 0.879250 1.3573 81.97 -0.2603 0.0736 0.3339 1420.1394 0.221044 -351.419173 -351.408367 -351.407423 -351.454850 39.250 -2147.851610 -2162.400407 -2176.034922 -1989.998584 8949 gdb_8950 CCC(C)C(O)CO 3.77989 1.067440 0.884010 2.4049 74.44 -0.2550 0.0634 0.3184 1354.5622 0.198409 -387.343033 -387.332847 -387.331903 -387.378008 37.227 -1963.739842 -1976.899961 -1989.348485 -1818.561243 8950 gdb_8951 CCC(O)C(C)CO 3.83256 1.061660 0.882440 0.2161 74.73 -0.2571 0.0730 0.3301 1357.6007 0.197659 -387.341586 -387.331016 -387.330072 -387.376954 37.990 -1962.831837 -1975.750992 -1988.199516 -1817.899848 8951 gdb_8952 CCC(O)C(C)OC 3.15470 1.215910 1.055440 2.2908 75.12 -0.2519 0.0770 0.3289 1258.5222 0.197580 -387.340032 -387.329586 -387.328642 -387.375388 37.262 -1961.856688 -1974.853654 -1987.302178 -1816.917169 8952 gdb_8953 CCC(O)C(O)CC 3.88950 1.065350 0.891060 0.0014 74.83 -0.2491 0.0680 0.3171 1372.4974 0.197476 -387.347683 -387.337137 -387.336193 -387.382970 38.059 -1966.657759 -1979.591975 -1992.040498 -1821.674942 8953 gdb_8954 CCC(O)C(O)CO 4.10336 1.074410 0.899410 1.5239 67.73 -0.2599 0.0608 0.3207 1304.4792 0.174505 -423.271207 -423.261080 -423.260135 -423.306096 36.349 -1782.335148 -1793.754557 -1805.016461 -1650.217521 8954 gdb_8955 COC(C)C(C)CO 3.66072 1.132510 0.919830 2.2885 75.28 -0.2491 0.0769 0.3260 1310.7419 0.197195 -387.329787 -387.319149 -387.318205 -387.365425 37.591 -1955.427858 -1968.304343 -1980.752866 -1810.665297 8955 gdb_8956 COC(C)C(C)OC 3.64006 1.204990 0.966680 0.0000 75.76 -0.2484 0.0901 0.3385 1282.2059 0.196408 -387.327093 -387.316280 -387.315336 -387.363510 37.373 -1953.737349 -1966.504019 -1978.952543 -1809.463617 8956 gdb_8957 COC(C)C(O)CO 3.24378 1.222520 1.070300 3.4186 67.67 -0.2457 0.0703 0.3160 1193.2673 0.174845 -423.263444 -423.253536 -423.252592 -423.298306 35.319 -1777.463796 -1789.020629 -1800.283160 -1645.329226 8957 gdb_8958 OCC(O)C(O)CO 4.36316 1.065060 0.897740 0.0012 60.47 -0.2583 0.0546 0.3129 1246.9468 0.152196 -459.195407 -459.186015 -459.185070 -459.229536 34.069 -1598.436733 -1608.539628 -1618.615540 -1478.957137 8958 gdb_8959 C#CC#CC(=O)C#C 5.37693 0.938530 0.799060 3.4399 81.85 -0.2684 -0.1011 0.1673 1290.7685 0.057083 -342.916273 -342.908369 -342.907425 -342.949080 27.430 -1207.166674 -1211.096763 -1216.429334 -1141.109429 8959 gdb_8960 C#CC(=O)C#CC#N 5.37678 0.935410 0.796790 3.8153 72.77 -0.3019 -0.1262 0.1756 1264.7963 0.046737 -359.010919 -359.003363 -359.002419 -359.043608 25.301 -1117.953719 -1121.213001 -1125.952576 -1058.199802 8960 gdb_8961 C#CC#CC(=O)C#N 5.48356 0.936760 0.800080 4.8590 76.32 -0.2929 -0.1281 0.1648 1266.5950 0.046530 -359.013946 -359.006366 -359.005422 -359.046608 25.527 -1119.853189 -1123.097410 -1127.836986 -1060.082329 8961 gdb_8962 C(#CC(=O)C#N)C#N 5.51494 0.930670 0.796290 0.6333 67.05 -0.3340 -0.1551 0.1789 1243.3275 0.036026 -375.105034 -375.097763 -375.096818 -375.137580 23.569 -1028.407557 -1030.956499 -1035.102451 -974.941281 8962 gdb_8963 C#CCNC(=N)C#N 5.33332 1.000920 0.847270 2.7685 68.15 -0.2585 -0.0455 0.2130 1244.3455 0.093962 -357.616445 -357.607706 -357.606762 -357.650865 29.542 -1336.366384 -1342.436906 -1349.548466 -1250.596572 8963 gdb_8964 C(C#N)NC(=N)C#N 5.49301 0.993790 0.848950 1.9688 63.08 -0.2801 -0.0620 0.2181 1216.4427 0.083818 -373.719960 -373.711759 -373.710815 -373.753952 27.332 -1252.718807 -1258.237749 -1264.756312 -1173.057794 8964 gdb_8965 C#CCCC(=O)C#C 5.77026 0.917210 0.799080 2.5886 71.00 -0.2620 -0.0629 0.1991 1330.3629 0.103155 -345.349817 -345.340997 -345.340052 -345.383982 30.737 -1478.534196 -1485.443697 -1493.147625 -1386.587185 8965 gdb_8966 C#CCCC(=O)C#N 5.79183 0.915150 0.797940 2.9117 65.56 -0.2789 -0.0926 0.1862 1307.2666 0.092567 -361.449128 -361.440623 -361.439679 -361.483089 28.894 -1392.248571 -1398.466557 -1405.578117 -1306.550922 8966 gdb_8967 C#CC(=O)CCC#N 5.89626 0.915230 0.799970 3.8667 66.02 -0.2861 -0.0761 0.2100 1299.8074 0.092950 -361.457648 -361.449215 -361.448271 -361.491615 28.594 -1397.594947 -1403.858115 -1410.969674 -1311.901063 8967 gdb_8968 C(CC(=O)C#N)C#N 5.93583 0.911890 0.798150 1.0726 60.57 -0.3186 -0.1068 0.2117 1277.8943 0.082309 -377.555034 -377.546907 -377.545963 -377.588779 26.813 -1310.101368 -1315.667372 -1322.185936 -1230.645550 8968 gdb_8969 C#CCNC(=O)C#C 4.98509 1.028080 0.898630 3.4311 68.81 -0.2616 -0.0314 0.2302 1216.2518 0.092695 -361.413955 -361.405329 -361.404385 -361.448197 30.004 -1370.177197 -1376.319255 -1383.430814 -1284.655878 8969 gdb_8970 C#CCOC(=O)C#C 5.55919 1.038820 0.880030 1.6396 64.91 -0.2800 -0.0478 0.2323 1204.5497 0.080144 -381.286965 -381.278650 -381.277706 -381.320713 28.557 -1302.760767 -1308.209428 -1314.727991 -1223.667023 8970 gdb_8971 C#CCOC(=O)C#N 5.55922 1.039260 0.880370 4.0119 59.66 -0.2955 -0.0760 0.2195 1181.0194 0.069605 -397.385085 -397.377086 -397.376141 -397.418678 26.702 -1215.727779 -1220.485552 -1226.410492 -1142.914145 8971 gdb_8972 C#CC(=O)OCC#N 5.61734 1.040960 0.883040 2.7855 59.93 -0.3027 -0.0645 0.2382 1174.1227 0.069738 -397.390335 -397.382375 -397.381431 -397.424012 26.517 -1219.022201 -1223.804447 -1229.730015 -1146.261278 8972 gdb_8973 C(C#N)OC(=O)C#N 5.63518 1.039900 0.882740 2.5353 54.67 -0.3420 -0.0941 0.2479 1151.7647 0.059158 -413.485887 -413.478233 -413.477289 -413.519385 24.726 -1130.377770 -1134.462853 -1139.795425 -1063.881896 8973 gdb_8974 C#CC(=O)C#CC=O 4.85409 0.915150 0.792520 3.2590 68.84 -0.2888 -0.1036 0.1852 1304.6084 0.056781 -380.079348 -380.071185 -380.070240 -380.113353 26.423 -1172.821851 -1176.588788 -1181.920732 -1107.260338 8974 gdb_8975 C(=O)C#CC(=O)C#N 4.96467 0.910970 0.793050 2.5642 62.78 -0.3074 -0.1328 0.1746 1281.9697 0.046077 -396.174984 -396.167097 -396.166153 -396.208902 24.693 -1084.230130 -1087.281079 -1092.020655 -1024.991398 8975 gdb_8976 C(=O)C#CC(=O)C=O 4.30166 0.980160 0.823130 1.8849 61.08 -0.2807 -0.1277 0.1530 1254.6998 0.056571 -417.254316 -417.246118 -417.245174 -417.288663 25.604 -1145.939993 -1149.684339 -1155.016911 -1080.337065 8976 gdb_8977 C#CC#CC(=O)C=O 4.66164 1.008560 0.829170 2.1258 74.01 -0.2686 -0.1206 0.1480 1241.1403 0.056957 -380.091854 -380.083936 -380.082991 -380.125051 26.496 -1180.669479 -1184.590155 -1189.922099 -1114.600939 8977 gdb_8978 C(=O)C(=O)C#CC#N 7.71298 0.818860 0.740270 1.4423 65.82 -0.2888 -0.1493 0.1394 1339.2870 0.046213 -396.180018 -396.172333 -396.171388 -396.213322 24.614 -1087.389011 -1090.566716 -1095.305664 -1027.764988 8978 gdb_8979 C#CCNC(=N)C=O 7.07831 0.897160 0.800450 3.3258 67.59 -0.2460 -0.0728 0.1732 1319.0336 0.104746 -378.690857 -378.682070 -378.681126 -378.725088 30.090 -1394.988903 -1401.917857 -1409.622412 -1302.467093 8979 gdb_8980 C(C#N)NC(=N)C=O 7.26914 0.892880 0.801850 1.6284 62.39 -0.2667 -0.0867 0.1800 1289.5449 0.094469 -394.795658 -394.787300 -394.786355 -394.829764 27.954 -1312.148302 -1318.457277 -1325.568209 -1225.925428 8980 gdb_8981 C#CCCC(=O)C=O 4.56601 0.982740 0.816650 0.3190 64.62 -0.2553 -0.1011 0.1542 1295.8621 0.103122 -382.525251 -382.516476 -382.515532 -382.559815 29.708 -1451.944757 -1458.881869 -1466.586424 -1359.992098 8981 gdb_8982 C(CC(=O)C=O)C#N 4.64169 0.980780 0.817710 3.1455 59.69 -0.2721 -0.1140 0.1580 1265.6293 0.092883 -398.632483 -398.624086 -398.623142 -398.666843 27.620 -1370.629631 -1376.914761 -1384.026320 -1284.926334 8982 gdb_8983 C#CCNC(=O)C=O 4.00677 1.130950 0.935100 1.8532 62.42 -0.2570 -0.0817 0.1753 1167.8820 0.093155 -398.594697 -398.586304 -398.585360 -398.628862 28.595 -1346.918576 -1353.206216 -1360.317775 -1261.092915 8983 gdb_8984 C#CCOC(=O)C=O 4.42412 1.170270 1.090210 1.5944 57.58 -0.2696 -0.0895 0.1801 1063.6184 0.080316 -418.460937 -418.452697 -418.451753 -418.494939 27.471 -1275.253910 -1280.749007 -1287.267570 -1196.063529 8984 gdb_8985 C(C#N)OC(=O)C=O 7.26281 0.936300 0.833680 0.2528 54.10 -0.2883 -0.1061 0.1822 1222.7224 0.069586 -434.562648 -434.554664 -434.553720 -434.596708 25.642 -1190.474307 -1195.240865 -1201.166433 -1117.697695 8985 gdb_8986 C(C=O)NC(=N)C#N 6.59690 0.992440 0.915940 2.4288 62.49 -0.2551 -0.0561 0.1990 1172.3447 0.094074 -394.794891 -394.786394 -394.785450 -394.829016 28.361 -1311.667002 -1317.888754 -1325.000314 -1225.456051 8986 gdb_8987 N=COCC(=O)C#C 7.17977 1.010060 0.921910 5.0284 64.63 -0.2627 -0.0755 0.1873 1179.5668 0.092475 -398.561782 -398.553387 -398.552443 -398.595570 28.449 -1326.264117 -1332.550502 -1339.662062 -1240.201885 8987 gdb_8988 N=COCC(=O)C#N 7.10706 1.002770 0.918430 2.6576 59.17 -0.2840 -0.1052 0.1788 1160.6556 0.081639 -414.659136 -414.650986 -414.650042 -414.692881 26.760 -1238.750457 -1244.301401 -1250.819965 -1159.038616 8988 gdb_8989 C#CC(=O)CCC=O 6.05064 0.849370 0.763550 3.5531 66.84 -0.2571 -0.0688 0.1882 1376.7242 0.102946 -382.526813 -382.517962 -382.517017 -382.561906 29.527 -1452.924926 -1459.814347 -1467.518275 -1361.304219 8989 gdb_8990 C(CC(=O)C#N)C=O 6.09214 0.845500 0.760850 1.5328 61.27 -0.2711 -0.0985 0.1725 1355.1387 0.092340 -398.625413 -398.616877 -398.615932 -398.660159 27.752 -1366.193142 -1372.391048 -1379.501980 -1280.732064 8990 gdb_8991 C#CC(=O)NCC=O 6.03064 0.919980 0.842700 3.6106 64.27 -0.2585 -0.0439 0.2146 1270.6786 0.092522 -398.593704 -398.585123 -398.584179 -398.628149 28.895 -1346.295459 -1352.465128 -1359.576687 -1260.645501 8991 gdb_8992 C#CC(=O)OCC=O 6.77580 1.036200 0.970920 3.5961 59.34 -0.2662 -0.0579 0.2083 1126.2412 0.080109 -418.466455 -418.458264 -418.457320 -418.500238 27.415 -1278.716505 -1284.242349 -1290.760913 -1199.388700 8992 gdb_8993 C(C=O)OC(=O)C#N 6.41064 0.933750 0.819210 1.4829 54.07 -0.2888 -0.0848 0.2039 1241.8193 0.069030 -434.563531 -434.555329 -434.554384 -434.598933 25.836 -1191.028397 -1195.658159 -1201.583099 -1119.093903 8993 gdb_8994 C#CC(=O)CNC=O 5.39926 1.005130 0.851780 2.7609 63.77 -0.2559 -0.0776 0.1783 1233.1800 0.092929 -398.600249 -398.591789 -398.590845 -398.635074 28.449 -1350.402506 -1356.648103 -1363.759662 -1264.991001 8994 gdb_8995 C(C(=O)C#N)NC=O 5.39899 1.005490 0.852060 2.2631 58.52 -0.2723 -0.1074 0.1649 1208.7124 0.082054 -414.697124 -414.688873 -414.687928 -414.734645 26.816 -1262.588269 -1268.075835 -1274.593771 -1185.245902 8995 gdb_8996 C#CC(=O)COC=O 7.35840 1.012220 0.921990 6.0333 59.80 -0.2812 -0.0824 0.1989 1152.8232 0.080299 -418.464859 -418.456674 -418.455729 -418.498405 27.406 -1277.715001 -1283.244610 -1289.762546 -1198.238476 8996 gdb_8997 C(C(=O)C#N)OC=O 7.30964 1.000910 0.915300 2.7614 54.42 -0.3010 -0.1128 0.1882 1137.2067 0.069429 -434.561192 -434.553231 -434.552287 -434.594750 25.746 -1189.560654 -1194.341645 -1200.267212 -1116.469033 8997 gdb_8998 C(C=O)NC(=N)C=O 6.35056 0.972430 0.886470 4.6380 61.66 -0.2455 -0.0818 0.1637 1214.2123 0.104689 -415.869328 -415.860662 -415.859718 -415.903652 29.002 -1370.305208 -1377.309464 -1385.014019 -1277.585734 8998 gdb_8999 N=COCC(=O)C=O 6.91107 0.973830 0.883800 4.1255 58.23 -0.2589 -0.1123 0.1466 1210.0393 0.091969 -435.727751 -435.719286 -435.718342 -435.762112 27.649 -1293.735305 -1299.977137 -1307.088697 -1207.776612 8999 gdb_9000 C(CC(=O)C=O)C=O 4.73977 0.903560 0.778510 1.9732 60.45 -0.2584 -0.1070 0.1514 1343.9420 0.102889 -419.702211 -419.693394 -419.692449 -419.737736 28.542 -1426.312897 -1433.223026 -1440.926954 -1334.707250 9000 gdb_9001 C(C=O)NC(=O)C=O 4.63511 0.999860 0.868600 1.4014 57.91 -0.2635 -0.0906 0.1729 1226.8773 0.092949 -435.774192 -435.765827 -435.764882 -435.808644 27.525 -1322.877451 -1329.182034 -1336.292966 -1236.975861 9001 gdb_9002 C(C=O)OC(=O)C=O 5.60771 1.068530 0.971690 1.1344 52.96 -0.2740 -0.1001 0.1739 1115.7375 0.080014 -455.640355 -455.632116 -455.631172 -455.674752 26.506 -1251.164467 -1256.659564 -1263.178127 -1171.965929 9002 gdb_9003 C(C(=O)C=O)NC=O 6.94702 0.900590 0.801120 0.1080 58.19 -0.2658 -0.1128 0.1530 1290.1271 0.092566 -435.767876 -435.759412 -435.758468 -435.802749 27.578 -1318.914104 -1325.156563 -1332.268123 -1233.276696 9003 gdb_9004 C(C(=O)C=O)OC=O 7.01391 0.975650 0.883800 4.9798 53.53 -0.2723 -0.1190 0.1533 1183.5760 0.079754 -455.630383 -455.622102 -455.621158 -455.664570 26.643 -1244.906947 -1250.375688 -1256.894252 -1165.576632 9004 gdb_9005 CC#CCC(=O)C#C 8.31589 0.833300 0.764520 2.4428 74.68 -0.2508 -0.0588 0.1920 1428.6940 0.102868 -345.357195 -345.347825 -345.346881 -345.393309 30.971 -1483.163957 -1489.728329 -1497.432884 -1392.439961 9005 gdb_9006 CC#CCC(=O)C#N 8.32573 0.830920 0.762600 3.8399 69.23 -0.2685 -0.0882 0.1803 1404.8868 0.092207 -361.456944 -361.447877 -361.446933 -361.492872 29.192 -1397.153181 -1403.018508 -1410.130067 -1312.689842 9006 gdb_9007 CC#CCC(=O)C=O 6.47079 0.863150 0.768720 1.1433 68.15 -0.2466 -0.0985 0.1481 1411.1335 0.102862 -382.533419 -382.524119 -382.523175 -382.569799 29.951 -1457.070250 -1463.677920 -1471.382476 -1366.257148 9007 gdb_9008 CC#CCC(C)C#C 6.23853 0.821480 0.753740 0.8882 83.44 -0.2454 0.0456 0.2910 1510.3962 0.150376 -310.619753 -310.609724 -310.608780 -310.655643 34.743 -1783.912078 -1793.617760 -1803.694299 -1666.561620 9008 gdb_9009 CC#CCC(C)C#N 6.24266 0.823450 0.755780 4.4378 77.90 -0.2603 0.0284 0.2887 1479.2196 0.140144 -326.728182 -326.718508 -326.717564 -326.763910 32.662 -1703.348080 -1712.387347 -1721.870891 -1592.273340 9009 gdb_9010 CC#CCC(N)C#N 6.45184 0.818460 0.755200 3.1758 74.65 -0.2526 0.0228 0.2754 1467.9508 0.129169 -342.768518 -342.758899 -342.757955 -342.804392 32.271 -1580.055112 -1588.239712 -1597.130259 -1475.449362 9010 gdb_9011 CC#CCC(O)C#C 6.80992 0.824000 0.759890 1.1489 76.37 -0.2444 0.0287 0.2731 1469.6658 0.126636 -346.539988 -346.530136 -346.529192 -346.576199 33.519 -1597.525590 -1605.564608 -1614.455155 -1493.491500 9011 gdb_9012 CC#CCC(O)C#N 6.82243 0.825060 0.760970 3.7634 71.00 -0.2608 0.0081 0.2689 1440.2934 0.116245 -362.645991 -362.636493 -362.635549 -362.682012 31.515 -1515.439255 -1522.811231 -1531.108782 -1417.663313 9012 gdb_9013 CC#CCC(C)C=O 5.58856 0.796820 0.744280 2.9255 78.11 -0.2441 -0.0233 0.2208 1530.0110 0.150130 -347.797049 -347.786925 -347.785980 -347.834110 33.642 -1758.491061 -1768.136502 -1778.212414 -1641.619392 9013 gdb_9014 CC#CCC(O)C=O 4.34135 0.934220 0.804150 2.7190 70.05 -0.2526 -0.0382 0.2144 1391.5795 0.127260 -383.726395 -383.716989 -383.716045 -383.762665 31.648 -1577.821807 -1586.140067 -1595.030614 -1473.568717 9014 gdb_9015 CC#CCN(C)C=O 4.66783 0.865810 0.853880 4.0444 75.04 -0.2454 0.0258 0.2712 1409.0387 0.140057 -363.861817 -363.852087 -363.851143 -363.898325 32.133 -1650.529393 -1659.532892 -1669.016435 -1539.688085 9015 gdb_9016 C#CCN=C(C#N)N 5.27281 1.163450 1.051410 4.7963 67.76 -0.2685 -0.0455 0.2230 1071.8715 0.094149 -357.613894 -357.605583 -357.604639 -357.646757 29.565 -1334.765609 -1341.104705 -1348.216264 -1248.018765 9016 gdb_9017 C#CC(=NCC#N)N 5.39825 1.163380 1.053200 3.0173 68.79 -0.2588 -0.0366 0.2223 1070.9708 0.094165 -357.618596 -357.610262 -357.609318 -357.651575 29.550 -1337.716156 -1344.040819 -1351.152379 -1251.042103 9017 gdb_9018 C(C#N)N=C(C#N)N 5.43547 1.182920 1.048810 2.8987 62.89 -0.2843 -0.0602 0.2242 1042.6758 0.083636 -373.719650 -373.711612 -373.710668 -373.752555 27.678 -1252.524279 -1258.145505 -1264.664068 -1172.181164 9018 gdb_9019 C(C=O)N=C(C#N)N 6.25432 0.890550 0.783730 4.3082 64.09 -0.2609 -0.0543 0.2065 1318.0889 0.092923 -394.793521 -394.784758 -394.783813 -394.828434 29.258 -1310.807315 -1316.862149 -1323.973081 -1225.090841 9019 gdb_9020 CC(C#C)C#CC#C 4.58650 0.928640 0.798390 0.8504 85.21 -0.2465 -0.0175 0.2290 1371.5490 0.103661 -308.178333 -308.169484 -308.168540 -308.211801 31.861 -1507.602295 -1514.494227 -1522.198782 -1415.473934 9020 gdb_9021 CC(C#C)C#CC#N 4.56760 0.930150 0.798960 4.9254 77.78 -0.2834 -0.0447 0.2387 1340.6409 0.093524 -324.278258 -324.269800 -324.268856 -324.311601 29.535 -1421.701961 -1427.950068 -1435.061627 -1335.872535 9021 gdb_9022 CC(C#N)C#CC#C 4.70908 0.925190 0.798930 3.7170 79.80 -0.2622 -0.0342 0.2280 1347.0385 0.093399 -324.284295 -324.275818 -324.274874 -324.317583 29.744 -1425.490232 -1431.726417 -1438.837976 -1339.626293 9022 gdb_9023 CC(C#N)C#CC#N 4.71230 0.924040 0.798080 4.6590 72.39 -0.3067 -0.0624 0.2443 1318.3716 0.083137 -340.381936 -340.373819 -340.372875 -340.415100 27.554 -1338.156667 -1343.729575 -1350.248138 -1258.592291 9023 gdb_9024 NC(C#C)C#CC#N 4.61834 0.935410 0.802270 5.3708 74.16 -0.2731 -0.0507 0.2225 1315.0369 0.082709 -340.317230 -340.308903 -340.307959 -340.350451 28.999 -1297.553070 -1302.994201 -1309.512764 -1218.024462 9024 gdb_9025 NC(C#N)C#CC#C 4.79688 0.926770 0.801130 4.3702 76.69 -0.2621 -0.0425 0.2196 1321.5223 0.082526 -340.323028 -340.314673 -340.313729 -340.356209 29.245 -1301.191367 -1306.614928 -1313.133491 -1221.637659 9025 gdb_9026 NC(C#N)C#CC#N 4.80578 0.924980 0.800030 3.9041 69.42 -0.2948 -0.0700 0.2248 1293.4249 0.072245 -356.420061 -356.412079 -356.411134 -356.453094 27.063 -1213.476277 -1218.244718 -1224.169658 -1140.207071 9026 gdb_9027 OC(C#C)C#CC#C 4.71566 0.933690 0.803820 1.3114 77.94 -0.2540 -0.0342 0.2199 1324.0996 0.080130 -344.096459 -344.087911 -344.086967 -344.129709 30.458 -1319.892390 -1325.195469 -1331.714033 -1240.742170 9027 gdb_9028 OC(C#C)C#CC#N 4.71408 0.932950 0.803130 4.0817 70.50 -0.2914 -0.0605 0.2309 1295.2803 0.069973 -360.194959 -360.186812 -360.185868 -360.228062 28.136 -1233.097856 -1237.763385 -1243.688953 -1160.232766 9028 gdb_9029 OC(C#N)C#CC#C 4.84136 0.930800 0.804540 3.3977 72.68 -0.2726 -0.0533 0.2193 1299.8375 0.069748 -360.200200 -360.192018 -360.191074 -360.233267 28.405 -1236.386630 -1241.030197 -1246.955764 -1163.498950 9029 gdb_9030 OC(C#N)C#CC#N 4.85788 0.927580 0.802370 2.6824 65.23 -0.3179 -0.0806 0.2372 1273.4206 0.059463 -376.296053 -376.288243 -376.287299 -376.328967 26.221 -1147.931079 -1151.918899 -1157.251470 -1081.324764 9030 gdb_9031 CC(C#C)C#CC=O 4.68851 0.884490 0.766870 3.3005 75.02 -0.2683 -0.0639 0.2044 1403.8787 0.103518 -345.344286 -345.335168 -345.334224 -345.379613 30.621 -1475.063443 -1481.785947 -1489.490503 -1383.845598 9031 gdb_9032 CC(C#N)C#CC=O 4.77627 0.883770 0.768140 2.1718 69.59 -0.2812 -0.0781 0.2031 1377.0642 0.093182 -361.449479 -361.440719 -361.439775 -361.484438 28.618 -1392.468826 -1398.526798 -1405.638358 -1307.397431 9032 gdb_9033 OC(C#C)C#CC=O 4.27436 0.921560 0.785990 2.8538 67.69 -0.2746 -0.0712 0.2034 1340.7042 0.079997 -381.261616 -381.252829 -381.251885 -381.296338 29.235 -1286.854042 -1292.006518 -1298.525081 -1208.371491 9033 gdb_9034 OC(C#N)C#CC=O 4.36595 0.920070 0.786270 3.3631 62.29 -0.2894 -0.0878 0.2016 1316.7787 0.069522 -397.363949 -397.355504 -397.354560 -397.398566 27.296 -1202.464749 -1206.942653 -1212.868220 -1130.293684 9034 gdb_9035 C#CCN=C(C=O)N 4.96987 1.170100 1.030260 2.3390 67.37 -0.2539 -0.0655 0.1884 1095.3773 0.105251 -378.697313 -378.688931 -378.687987 -378.730343 29.982 -1399.040101 -1406.223196 -1413.927752 -1305.764653 9035 gdb_9036 C(C#N)N=C(C=O)N 5.09196 1.188240 1.030690 2.0321 62.40 -0.2697 -0.0784 0.1913 1065.5828 0.094768 -394.804191 -394.796091 -394.795147 -394.837277 28.057 -1317.502836 -1323.973709 -1331.085268 -1230.639903 9036 gdb_9037 C(C=O)N=C(C=O)N 7.93192 0.825060 0.751010 2.4011 63.91 -0.2546 -0.0732 0.1813 1380.1263 0.103880 -415.877723 -415.868792 -415.867848 -415.913429 29.718 -1375.573147 -1382.411112 -1390.115668 -1283.720889 9037 gdb_9038 CC(C=O)C#CC#C 4.95793 0.867880 0.763060 2.1667 81.45 -0.2470 -0.0442 0.2028 1410.4076 0.103510 -345.360142 -345.351222 -345.350278 -345.394422 30.793 -1485.013226 -1491.859977 -1499.564532 -1393.138378 9038 gdb_9039 CC(C=O)C#CC#N 5.05660 0.859990 0.759020 3.7719 73.97 -0.2751 -0.0653 0.2098 1385.2472 0.093319 -361.459160 -361.450614 -361.449670 -361.493336 28.529 -1398.543741 -1404.736000 -1411.847559 -1312.981006 9039 gdb_9040 OC(C=O)C#CC#C 5.95245 0.865170 0.794430 2.1371 73.46 -0.2550 -0.0582 0.1968 1337.9550 0.080352 -381.282296 -381.274027 -381.273083 -381.315570 28.860 -1299.830928 -1305.308454 -1311.827017 -1220.439744 9040 gdb_9041 OC(C=O)C#CC#N 6.02429 0.859320 0.790290 3.7296 65.98 -0.2918 -0.0790 0.2129 1312.9154 0.070124 -397.380117 -397.372240 -397.371296 -397.413216 26.610 -1212.610314 -1217.444644 -1223.370211 -1139.486691 9041 gdb_9042 CC(C=O)C#CC=O 4.37892 0.860140 0.768860 2.9098 71.21 -0.2671 -0.0730 0.1941 1410.2613 0.103418 -382.525520 -382.516350 -382.515406 -382.561369 29.574 -1452.113557 -1458.802803 -1466.507358 -1360.967247 9042 gdb_9043 OC(C=O)C#CC=O 5.38949 0.850690 0.769770 1.4509 63.38 -0.2786 -0.0799 0.1987 1360.2858 0.080229 -418.447888 -418.439427 -418.438483 -418.482299 27.653 -1267.065545 -1272.421962 -1278.940526 -1188.131816 9043 gdb_9044 CC(CCC#C)C#C 4.59312 0.904590 0.788060 0.6427 80.28 -0.2566 0.0425 0.2992 1419.7457 0.150413 -310.606869 -310.597294 -310.596350 -310.641374 34.655 -1775.827252 -1785.817823 -1795.894362 -1657.607694 9044 gdb_9045 CC(CCC#C)C#N 4.66020 0.903820 0.789530 3.7196 74.94 -0.2725 0.0259 0.2983 1392.1979 0.140176 -326.715217 -326.705980 -326.705036 -326.749643 32.549 -1695.212426 -1704.525915 -1714.009458 -1583.320669 9045 gdb_9046 CC(CCC#N)C#C 4.64077 0.903650 0.788020 3.9163 75.11 -0.2735 0.0248 0.2983 1389.5167 0.140306 -326.715107 -326.705940 -326.704996 -326.749375 32.464 -1695.143400 -1704.500814 -1713.984358 -1583.152496 9046 gdb_9047 CC(CCC#N)C#N 4.71757 0.901650 0.788750 4.3246 69.78 -0.3275 0.0086 0.3361 1363.2230 0.129999 -342.821972 -342.813125 -342.812181 -342.856172 30.431 -1613.597978 -1622.267015 -1631.157562 -1507.941778 9047 gdb_9048 CC(NCC#C)C#N 5.18382 1.063200 0.920060 4.2585 70.98 -0.2515 0.0137 0.2652 1203.3896 0.128732 -342.747807 -342.738739 -342.737795 -342.782604 31.990 -1567.058773 -1575.589130 -1584.479678 -1461.777195 9048 gdb_9049 CC(NCC#N)C#C 4.60394 0.956970 0.823980 4.2863 72.05 -0.2517 0.0109 0.2626 1328.2907 0.128574 -342.746262 -342.737177 -342.736233 -342.780527 31.927 -1566.089272 -1574.608961 -1583.499509 -1460.473859 9049 gdb_9050 CC(NCC#N)C#N 4.64265 0.954290 0.825300 5.0082 66.78 -0.2726 -0.0066 0.2659 1304.0706 0.118197 -358.851993 -358.843210 -358.842266 -358.886238 29.953 -1483.832254 -1491.652271 -1499.949823 -1384.581666 9050 gdb_9051 CC(OCC#C)C#C 4.47909 1.002430 0.859810 1.4959 74.05 -0.2576 0.0170 0.2746 1306.3828 0.125776 -346.515693 -346.506262 -346.505318 -346.550927 33.114 -1582.280259 -1590.583458 -1599.474005 -1477.633093 9051 gdb_9052 CC(OCC#C)C#N 4.52212 1.001610 0.864390 4.4833 68.84 -0.2747 -0.0013 0.2735 1279.3377 0.115511 -362.621614 -362.612549 -362.611604 -362.656396 31.067 -1500.142468 -1507.786155 -1516.083079 -1401.589042 9052 gdb_9053 CC(OCC#N)C#C 4.47479 1.008810 0.859590 4.6633 68.91 -0.2766 -0.0032 0.2734 1276.2434 0.115537 -362.621115 -362.612086 -362.611142 -362.655902 31.008 -1499.829341 -1507.495619 -1515.793170 -1401.279053 9053 gdb_9054 CC(OCC#N)C#N 3.19291 1.331970 1.136230 2.6305 62.35 -0.3212 -0.0165 0.3046 1056.0810 0.105671 -378.732572 -378.724057 -378.723113 -378.766427 28.895 -1421.165440 -1428.265077 -1435.969633 -1328.407688 9054 gdb_9055 NC(CCC#C)C#N 4.96922 0.899190 0.796170 2.5404 71.75 -0.2645 0.0227 0.2872 1365.7667 0.129481 -342.759447 -342.750409 -342.749465 -342.793526 32.006 -1574.362978 -1582.912160 -1591.802708 -1468.630849 9055 gdb_9056 NC(CCC#N)C#N 4.83933 0.905010 0.793680 3.8691 66.45 -0.2810 0.0031 0.2841 1335.8266 0.119011 -358.861579 -358.852895 -358.851951 -358.895453 30.057 -1489.847556 -1497.729696 -1506.027248 -1390.364161 9056 gdb_9057 OC(CCC#C)C#C 5.05243 0.902730 0.799190 1.2488 73.12 -0.2581 0.0268 0.2849 1369.4550 0.126788 -346.530817 -346.521513 -346.520569 -346.565041 33.382 -1591.770705 -1600.153598 -1609.044145 -1486.489755 9057 gdb_9058 OC(CCC#C)C#N 5.09027 0.902550 0.799880 2.7374 67.91 -0.2723 0.0054 0.2777 1343.0857 0.116552 -362.636303 -362.627401 -362.626457 -362.670297 31.253 -1509.359948 -1517.105919 -1525.403470 -1410.312045 9058 gdb_9059 OC(CCC#N)C#C 5.14605 0.901490 0.800570 3.8506 68.07 -0.2825 0.0150 0.2974 1337.9203 0.116676 -362.639315 -362.630431 -362.629487 -362.673288 31.173 -1511.250005 -1519.007271 -1527.304823 -1412.188924 9059 gdb_9060 OC(CCC#N)C#N 5.19086 0.900160 0.800390 2.5292 62.89 -0.3203 -0.0074 0.3129 1312.9358 0.106337 -378.743142 -378.734626 -378.733682 -378.776918 29.143 -1427.798211 -1434.897220 -1442.601775 -1334.990885 9060 gdb_9061 CC(CCC#C)C=O 4.44926 0.872330 0.768940 2.3849 75.27 -0.2493 -0.0243 0.2250 1442.6695 0.150147 -347.784625 -347.774918 -347.773974 -347.820268 33.566 -1750.694889 -1760.602001 -1770.678541 -1632.933413 9061 gdb_9062 CC(CCC#N)C=O 4.54090 0.866750 0.767000 3.5094 70.04 -0.2615 -0.0358 0.2257 1414.8522 0.139958 -363.892314 -363.882985 -363.882041 -363.927824 31.444 -1669.666535 -1678.921665 -1688.405208 -1558.198973 9062 gdb_9063 CC(NCC#N)C=O 5.65214 0.866790 0.786320 2.9593 66.59 -0.2584 -0.0403 0.2181 1370.0051 0.128441 -379.927626 -379.918501 -379.917556 -379.962540 30.786 -1543.220961 -1551.714923 -1560.604843 -1437.756778 9063 gdb_9064 CC(OCC#C)C=O 5.65692 0.907590 0.811930 2.5510 68.22 -0.2583 -0.0321 0.2262 1348.6399 0.125712 -383.698069 -383.688689 -383.687745 -383.733088 31.985 -1560.046987 -1568.381562 -1577.272109 -1455.008883 9064 gdb_9065 CC(OCC#N)C=O 5.68997 0.908610 0.811920 3.3728 63.13 -0.2713 -0.0447 0.2266 1318.6587 0.115432 -399.802860 -399.793854 -399.792910 -399.837684 29.935 -1477.200112 -1484.880194 -1493.177746 -1378.417017 9065 gdb_9066 CN(CCC#C)C=O 5.95830 0.868320 0.802630 3.1661 72.91 -0.2459 0.0236 0.2695 1382.4308 0.140138 -363.853179 -363.843899 -363.842955 -363.887982 32.011 -1645.108970 -1654.394848 -1663.878392 -1533.197760 9066 gdb_9067 CN(CCC#N)C=O 5.98381 0.867540 0.801970 1.6894 67.89 -0.2619 0.0091 0.2710 1352.5598 0.129810 -379.959890 -379.950967 -379.950022 -379.994513 29.978 -1563.466911 -1572.087630 -1580.977550 -1457.820124 9067 gdb_9068 OC(CCC#C)C=O 6.22967 0.845620 0.787110 1.8650 68.50 -0.2633 -0.0434 0.2198 1384.0446 0.127178 -383.715241 -383.706285 -383.705341 -383.749382 31.596 -1570.822572 -1579.423210 -1588.313758 -1465.233515 9068 gdb_9069 OC(CCC#N)C=O 6.33125 0.845130 0.788050 3.4051 63.19 -0.2909 -0.0553 0.2357 1351.7439 0.117005 -399.823287 -399.814727 -399.813783 -399.857201 29.447 -1490.018238 -1497.978190 -1506.275741 -1390.664110 9069 gdb_9070 CC(CCC=O)C#C 4.80539 0.843200 0.754960 2.3246 75.51 -0.2519 -0.0249 0.2270 1461.8673 0.150318 -347.784626 -347.775065 -347.774120 -347.819775 33.402 -1750.695517 -1760.694245 -1770.770157 -1632.624051 9070 gdb_9071 CC(CCC=O)C#N 4.88791 0.840770 0.753870 2.7893 70.12 -0.2641 -0.0363 0.2278 1436.0213 0.140095 -363.892449 -363.883228 -363.882284 -363.927496 31.327 -1669.751248 -1679.074149 -1688.557693 -1557.993150 9071 gdb_9072 CC(CNC=O)C#C 3.78888 1.132120 1.003250 3.6250 71.55 -0.2530 0.0224 0.2754 1187.4236 0.140293 -363.858463 -363.849200 -363.848256 -363.893064 32.596 -1648.424727 -1657.721273 -1667.204817 -1536.386761 9072 gdb_9073 CC(CNC=O)C#N 4.61004 1.061480 0.986330 4.8896 66.33 -0.2693 0.0111 0.2804 1170.8903 0.130041 -379.965648 -379.956752 -379.955807 -380.000072 30.479 -1567.080108 -1575.717770 -1584.607690 -1461.308446 9073 gdb_9074 CC(COC=N)C#C 5.84337 0.895170 0.807570 2.8133 73.54 -0.2652 0.0183 0.2836 1377.6130 0.139494 -363.826649 -363.817200 -363.816256 -363.862276 32.457 -1628.461156 -1637.640985 -1647.124529 -1517.067013 9074 gdb_9075 CC(COC=N)C#N 5.85601 0.896220 0.804690 2.1894 68.33 -0.2790 0.0058 0.2848 1352.8229 0.129224 -379.933672 -379.924576 -379.923632 -379.968863 30.420 -1547.014880 -1555.527040 -1564.417588 -1441.724518 9075 gdb_9076 CC(COC=O)C#C 5.99391 0.916790 0.839760 3.4244 68.46 -0.2763 0.0029 0.2792 1308.9507 0.127518 -383.729828 -383.720753 -383.719808 -383.764412 31.321 -1579.976046 -1588.502010 -1597.391930 -1474.664975 9076 gdb_9077 CC(COC=O)C#N 6.04865 0.914940 0.837830 0.7869 63.35 -0.2967 -0.0103 0.2863 1284.2312 0.117170 -399.836072 -399.827326 -399.826382 -399.870522 29.317 -1498.040941 -1505.884176 -1514.181727 -1399.023158 9077 gdb_9078 CC(NCC=O)C#N 4.96611 0.873460 0.768460 2.9258 66.88 -0.2589 -0.0399 0.2190 1394.8284 0.128390 -379.926544 -379.917420 -379.916476 -379.961405 30.901 -1542.541996 -1551.036586 -1559.927133 -1437.044556 9078 gdb_9079 CC(OCC=O)C#C 4.91706 0.914840 0.797120 2.7718 68.34 -0.2588 -0.0307 0.2281 1367.4051 0.125562 -383.696987 -383.687548 -383.686603 -383.732371 32.045 -1559.368023 -1567.665574 -1576.555494 -1454.558959 9079 gdb_9080 CC(OCC=O)C#N 4.94527 0.915170 0.798900 3.3139 63.21 -0.2713 -0.0426 0.2288 1340.7912 0.115189 -399.802312 -399.793181 -399.792237 -399.837652 30.078 -1476.856237 -1484.457881 -1492.755432 -1378.396937 9080 gdb_9081 NC(CNC=O)C#N 4.30075 1.038080 0.874120 4.8551 64.04 -0.2613 0.0093 0.2707 1237.5776 0.119516 -396.010359 -396.001734 -396.000790 -396.044582 29.672 -1446.532492 -1454.451028 -1462.748579 -1347.012074 9081 gdb_9082 NC(COC=N)C#N 6.12898 0.901820 0.810930 3.3987 64.79 -0.2717 0.0018 0.2734 1323.7613 0.118334 -395.973981 -395.965061 -395.964117 -396.008866 29.918 -1423.704969 -1431.438390 -1439.735942 -1324.599963 9082 gdb_9083 NC(COC=O)C#N 6.33168 0.972700 0.882100 1.6882 60.15 -0.2843 0.0006 0.2849 1207.3572 0.106553 -415.878646 -415.870201 -415.869257 -415.912263 28.785 -1376.152337 -1383.295272 -1390.999828 -1282.989214 9083 gdb_9084 OC(CCC=O)C#C 5.28222 0.839880 0.757780 3.0942 68.60 -0.2511 -0.0221 0.2291 1418.5151 0.126746 -383.708340 -383.699071 -383.698126 -383.743156 32.099 -1566.492132 -1574.896360 -1583.786280 -1461.326644 9084 gdb_9085 OC(CCC=O)C#N 5.32790 0.837520 0.756380 1.9022 63.39 -0.2641 -0.0349 0.2292 1394.1427 0.116408 -399.813227 -399.804319 -399.803375 -399.847891 30.065 -1483.705497 -1491.447076 -1499.744627 -1384.822002 9085 gdb_9086 OC(CNC=O)C#C 4.49885 1.026460 0.870850 3.5684 65.50 -0.2530 0.0140 0.2670 1248.3606 0.116892 -399.782130 -399.773244 -399.772299 -399.816485 31.002 -1464.191850 -1471.947234 -1480.244158 -1365.114454 9086 gdb_9087 OC(CNC=O)C#N 4.40318 1.042950 0.884250 4.1723 60.36 -0.2678 -0.0068 0.2610 1211.2849 0.106453 -415.885964 -415.877426 -415.876482 -415.920188 29.046 -1380.744448 -1387.829025 -1395.533580 -1287.962223 9087 gdb_9088 OC(COC=N)C#C 6.37429 0.989770 0.898150 4.4598 66.40 -0.2565 0.0159 0.2724 1227.7595 0.116172 -399.747370 -399.738455 -399.737511 -399.781445 31.051 -1442.379637 -1450.116823 -1458.414375 -1343.126539 9088 gdb_9089 OC(COC=N)C#N 3.47224 1.315510 1.004420 3.7807 60.00 -0.2755 -0.0073 0.2681 1097.9735 0.105636 -415.850388 -415.841728 -415.840784 -415.884640 29.162 -1358.420188 -1365.428209 -1373.132764 -1265.655533 9089 gdb_9090 OC(COC=O)C#C 6.47330 0.986410 0.899060 5.1081 61.52 -0.2764 0.0079 0.2843 1202.6230 0.104064 -419.651054 -419.642388 -419.641444 -419.684779 29.968 -1394.211419 -1401.216302 -1408.920857 -1301.476256 9090 gdb_9091 OC(COC=O)C#N 6.50143 0.981750 0.894230 1.8320 56.57 -0.2937 -0.0124 0.2813 1181.7705 0.093528 -435.754024 -435.745686 -435.744742 -435.787643 28.033 -1310.221849 -1316.543375 -1323.654934 -1223.797545 9091 gdb_9092 CC(CCC=O)C=O 4.68038 0.814870 0.732230 1.1905 70.43 -0.2512 -0.0363 0.2150 1487.2598 0.150099 -384.962007 -384.952321 -384.951377 -384.998321 32.317 -1725.327838 -1735.247500 -1745.324040 -1607.731396 9092 gdb_9093 CC(CNC=O)C=O 4.00660 1.116190 1.003010 3.9210 66.00 -0.2497 -0.0282 0.2215 1171.8840 0.140072 -401.036953 -401.027686 -401.026742 -401.072263 31.370 -1623.752956 -1633.046364 -1642.529908 -1511.903869 9093 gdb_9094 CC(COC=N)C=O 4.65742 0.955000 0.824450 1.1200 67.93 -0.2630 -0.0325 0.2305 1344.3075 0.139434 -401.005747 -400.996353 -400.995408 -401.041345 31.250 -1604.170910 -1613.384625 -1622.867541 -1492.502546 9094 gdb_9095 CC(COC=O)C=O 4.36714 0.979240 0.846020 2.8073 63.22 -0.2679 -0.0390 0.2289 1295.7672 0.127318 -420.908710 -420.899631 -420.898687 -420.943953 30.166 -1555.550258 -1564.073085 -1572.963633 -1450.396692 9095 gdb_9096 CC(NCC=O)C=O 6.00975 0.799780 0.730340 0.9035 66.57 -0.2503 -0.0411 0.2092 1467.5956 0.138517 -401.000899 -400.991393 -400.990449 -401.036547 31.788 -1601.128747 -1610.272180 -1619.755724 -1489.491758 9096 gdb_9097 CC(OCC=O)C=O 6.22831 0.829460 0.753940 0.9872 62.68 -0.2615 -0.0405 0.2209 1415.3502 0.125324 -420.878689 -420.869206 -420.868262 -420.914554 31.014 -1536.711810 -1544.981124 -1553.871671 -1431.948555 9097 gdb_9098 CN(CCC=O)C=O 6.01877 0.823900 0.761430 1.1888 68.08 -0.2500 -0.0380 0.2120 1424.1267 0.139925 -401.028953 -401.019612 -401.018667 -401.064722 30.861 -1618.732884 -1627.979857 -1637.462773 -1507.171824 9098 gdb_9099 OC(CCC=O)C=O 6.54135 0.789620 0.743300 1.7895 63.64 -0.2542 -0.0501 0.2040 1435.6314 0.127094 -420.892555 -420.883599 -420.882655 -420.927421 30.357 -1545.412850 -1554.012861 -1562.903408 -1440.022713 9099 gdb_9100 OC(CNC=O)C=O 5.58881 0.955550 0.856230 1.4880 60.34 -0.2581 -0.0517 0.2065 1257.8360 0.117191 -436.965769 -436.957162 -436.956218 -437.000313 29.336 -1442.751123 -1450.680954 -1458.978505 -1343.536302 9100 gdb_9101 OC(COC=N)C=O 4.17303 1.169300 1.045450 3.0670 59.39 -0.2672 -0.0395 0.2277 1107.4786 0.117209 -436.937107 -436.928728 -436.927784 -436.970857 29.033 -1424.765460 -1432.838363 -1441.135914 -1325.052397 9101 gdb_9102 OC(COC=O)C=O 6.27766 0.976690 0.890230 4.1705 56.51 -0.2790 -0.0611 0.2179 1202.1428 0.104232 -456.833666 -456.825266 -456.824322 -456.867540 28.377 -1372.126240 -1379.297412 -1387.001968 -1279.228552 9102 gdb_9103 CC(=NC)OCC#C 5.36066 0.982760 0.843480 1.1955 74.79 -0.2483 0.0291 0.2774 1343.9237 0.138331 -363.829897 -363.820116 -363.819172 -363.865546 33.188 -1630.499305 -1639.470801 -1648.954345 -1519.118968 9103 gdb_9104 CC(=NC)OCC#N 5.32914 0.987850 0.846460 4.6654 69.56 -0.2663 0.0130 0.2793 1310.9354 0.128007 -379.935934 -379.926495 -379.925550 -379.971699 31.127 -1548.434306 -1556.731230 -1565.621150 -1443.504133 9104 gdb_9105 CC(=NC)OCC=O 4.99569 0.933560 0.798210 3.5862 68.73 -0.2539 -0.0283 0.2255 1392.9207 0.137779 -401.009844 -400.999867 -400.998923 -401.047051 32.248 -1606.741815 -1615.589691 -1625.073235 -1496.083112 9105 gdb_9106 CN=CNC(=N)C#N 6.73801 0.897660 0.796030 2.0718 74.11 -0.2538 -0.0660 0.1878 1357.9222 0.106944 -374.917870 -374.909415 -374.908470 -374.951321 28.957 -1376.566493 -1383.703153 -1391.407081 -1283.195037 9106 gdb_9107 CN=CNC(=O)C#C 7.79501 0.962870 0.861570 4.6334 73.34 -0.2449 -0.0476 0.1974 1280.8170 0.104809 -378.704680 -378.695956 -378.695011 -378.738443 29.893 -1403.662959 -1410.631447 -1418.335375 -1310.847476 9107 gdb_9108 CN=COC(=O)C#C 7.11869 0.938240 0.833250 0.3638 68.64 -0.2702 -0.0636 0.2065 1306.2511 0.092249 -398.583388 -398.574914 -398.573970 -398.616972 28.668 -1339.822076 -1346.058888 -1353.170448 -1253.631833 9108 gdb_9109 CN=COC(=O)C#N 7.14202 0.935010 0.831010 4.0215 63.11 -0.2905 -0.0905 0.1999 1284.7330 0.081584 -414.680172 -414.671981 -414.671037 -414.713653 26.921 -1251.950736 -1257.475953 -1263.994516 -1172.073233 9109 gdb_9110 CN=CNC(=N)C=O 3.60521 1.340230 1.013460 4.0287 70.89 -0.2460 -0.0657 0.1803 1124.5421 0.117960 -395.989785 -395.981278 -395.980334 -396.023561 29.284 -1433.622122 -1441.614704 -1449.912255 -1333.821208 9110 gdb_9111 CN=CNC(=O)C=O 5.03576 0.983820 0.827230 0.8562 68.13 -0.2611 -0.0942 0.1668 1314.2675 0.105622 -415.896311 -415.887934 -415.886990 -415.929732 28.403 -1387.237284 -1394.422889 -1402.127445 -1293.951168 9111 gdb_9112 CN=COC(=O)C=O 8.72377 0.863660 0.789690 2.7417 62.34 -0.2727 -0.1013 0.1714 1357.2316 0.092067 -435.756453 -435.747951 -435.747006 -435.790428 27.809 -1311.746069 -1317.964683 -1325.075615 -1225.545157 9112 gdb_9113 CN=COC(C)C#C 3.70137 1.091430 0.880050 2.7240 75.23 -0.2514 0.0202 0.2716 1321.4953 0.138403 -363.821890 -363.812363 -363.811419 -363.856750 33.059 -1625.474841 -1634.605724 -1644.089268 -1513.599399 9113 gdb_9114 CN=COC(C)C#N 3.81525 1.081110 0.879400 3.2555 70.38 -0.2664 0.0022 0.2686 1302.2144 0.127920 -379.926646 -379.917413 -379.916469 -379.961492 31.151 -1542.606002 -1551.032193 -1559.922741 -1437.099149 9114 gdb_9115 CN=COC(C)C=O 6.37427 0.837720 0.773790 2.7991 70.54 -0.2576 -0.0390 0.2186 1455.9166 0.138007 -401.001969 -400.992378 -400.991434 -401.037474 32.074 -1601.800181 -1610.890277 -1620.373820 -1490.073459 9115 gdb_9116 CCC#CC(=O)C#C 3.92281 0.963640 0.781070 4.0194 77.35 -0.2650 -0.0767 0.1882 1404.2014 0.104011 -345.355444 -345.346440 -345.345495 -345.391131 30.347 -1482.065189 -1488.859229 -1496.563157 -1391.073246 9116 gdb_9117 CCC#CC(=O)C#N 3.96806 0.967450 0.785360 5.3862 72.13 -0.2964 -0.1050 0.1913 1375.3676 0.093335 -361.455461 -361.446725 -361.445781 -361.491985 28.549 -1396.222585 -1402.295617 -1409.407177 -1312.133242 9117 gdb_9118 C#CC(=O)C#CCO 4.12691 0.940450 0.769590 3.6627 70.52 -0.2716 -0.0802 0.1914 1364.7699 0.080290 -381.268651 -381.259875 -381.258931 -381.303332 29.094 -1291.268567 -1296.427946 -1302.946510 -1212.760289 9118 gdb_9119 C(C#CC(=O)C#N)O 4.20527 0.939530 0.771650 6.0350 65.23 -0.2975 -0.1090 0.1885 1339.4654 0.069597 -397.367508 -397.359016 -397.358072 -397.402072 27.312 -1204.698053 -1209.146465 -1215.072032 -1132.493730 9119 gdb_9120 CCC#CC(=O)C=O 3.68741 1.037450 0.817830 2.8140 70.46 -0.2573 -0.1020 0.1553 1341.7348 0.103840 -382.532021 -382.522977 -382.522033 -382.568512 29.425 -1456.192993 -1462.961305 -1470.665860 -1365.449544 9120 gdb_9121 C(C#CC(=O)C=O)O 5.28351 0.827370 0.718560 6.0155 64.19 -0.2581 -0.1076 0.1505 1439.9008 0.079841 -418.440448 -418.431566 -418.430622 -418.475739 28.317 -1262.396878 -1267.489114 -1274.007677 -1184.015357 9121 gdb_9122 CCC#CC(=O)CC 5.19635 0.785330 0.693860 3.5498 79.98 -0.2517 -0.0422 0.2095 1650.9158 0.150747 -347.807845 -347.797844 -347.796899 -347.846483 33.437 -1765.265648 -1774.988273 -1785.064185 -1649.383561 9122 gdb_9123 CCC#CC(=O)CO 5.23273 0.789010 0.694470 4.8979 72.85 -0.2535 -0.0438 0.2097 1586.0233 0.127160 -383.721446 -383.711721 -383.710777 -383.758347 32.148 -1574.716265 -1582.834349 -1591.724897 -1470.859133 9123 gdb_9124 CCC#CC(=O)NC 5.31147 0.804620 0.708010 4.0664 77.62 -0.2479 -0.0122 0.2357 1602.6084 0.140388 -363.872721 -363.862788 -363.861844 -363.910221 32.751 -1657.371751 -1666.247866 -1675.731409 -1547.152932 9124 gdb_9125 CCC#CC(=O)OC 5.72167 0.812900 0.721350 2.3901 73.42 -0.2633 -0.0291 0.2342 1563.1457 0.128151 -383.747239 -383.737747 -383.736803 -383.783732 31.213 -1590.901605 -1599.165898 -1608.056446 -1486.788449 9125 gdb_9126 CCC(=O)C#CCO 6.98276 0.729360 0.668540 4.5913 73.14 -0.2562 -0.0461 0.2102 1644.2851 0.126965 -383.720964 -383.711160 -383.710215 -383.757346 32.227 -1574.413806 -1582.482317 -1591.372237 -1470.230997 9126 gdb_9127 CNC(=O)C#CCO 7.09770 0.750340 0.684440 5.2146 70.67 -0.2532 -0.0160 0.2372 1588.2008 0.116586 -399.785589 -399.775824 -399.774880 -399.822216 31.552 -1466.362404 -1473.566207 -1481.863759 -1368.710708 9127 gdb_9128 COC(=O)C#CCO 7.55282 0.760520 0.696990 3.4632 66.38 -0.2727 -0.0330 0.2397 1546.6848 0.104374 -419.660168 -419.650855 -419.649911 -419.695788 29.999 -1399.930536 -1406.529421 -1414.233976 -1308.384503 9128 gdb_9129 C(C#CC(=O)CO)O 5.55642 0.773480 0.684760 4.4045 65.83 -0.2581 -0.0477 0.2104 1540.9498 0.103443 -419.635317 -419.625813 -419.624868 -419.671123 30.917 -1384.336310 -1390.815340 -1398.519268 -1292.906993 9129 gdb_9130 CC(C#C)C#CCO 3.94493 0.877440 0.758920 1.3349 75.47 -0.2552 0.0254 0.2806 1474.7923 0.127393 -346.531304 -346.521690 -346.520746 -346.567057 33.192 -1592.076302 -1600.264667 -1609.155214 -1487.754813 9130 gdb_9131 CC(C#N)C#CCO 4.02424 0.875710 0.760150 2.6605 70.40 -0.2741 0.0078 0.2820 1448.8099 0.117090 -362.638491 -362.629234 -362.628290 -362.674095 31.131 -1510.732938 -1518.256143 -1526.553694 -1412.695324 9131 gdb_9132 CCC#CC(C)C#C 3.96662 0.872880 0.765680 0.7456 83.07 -0.2468 0.0415 0.2883 1535.5813 0.150710 -310.613998 -310.604071 -310.603127 -310.651491 34.585 -1780.300764 -1790.070451 -1800.146991 -1663.956203 9132 gdb_9133 CCC#CC(C)C#N 3.86462 0.896420 0.770920 4.1325 77.94 -0.2659 0.0209 0.2867 1496.2020 0.140460 -326.721900 -326.712344 -326.711400 -326.758240 32.521 -1699.406069 -1708.519382 -1718.002925 -1588.715364 9133 gdb_9134 CCC#CC(N)C#N 3.59306 0.942960 0.810610 2.9515 74.37 -0.2682 0.0067 0.2749 1423.4215 0.129645 -342.761667 -342.752268 -342.751324 -342.797421 32.007 -1575.756048 -1584.078700 -1592.969247 -1471.074996 9134 gdb_9135 CCC#CC(O)C#C 3.54832 0.948820 0.802870 2.0378 75.49 -0.2546 0.0127 0.2674 1430.9379 0.127212 -346.533305 -346.523681 -346.522736 -346.569417 33.235 -1593.331947 -1601.514037 -1610.403957 -1489.235734 9135 gdb_9136 CCC#CC(O)C#N 3.60873 0.950460 0.806840 4.1666 70.61 -0.2781 -0.0091 0.2691 1402.6422 0.116810 -362.639188 -362.629915 -362.628970 -362.675129 31.234 -1511.170311 -1518.683477 -1526.980401 -1413.344168 9136 gdb_9137 NC(C#N)C#CCO 3.90477 0.908650 0.769030 1.9869 66.97 -0.2752 -0.0094 0.2658 1405.5356 0.106221 -378.677667 -378.668514 -378.667570 -378.714066 30.624 -1386.712059 -1393.411345 -1401.115900 -1295.550689 9137 gdb_9138 OCC#CC(O)C#C 3.73396 0.920490 0.794200 2.1589 68.63 -0.2561 0.0101 0.2662 1392.2483 0.103509 -382.447249 -382.437832 -382.436888 -382.482830 31.966 -1402.997800 -1409.532051 -1417.236607 -1311.683318 9138 gdb_9139 OCC#CC(O)C#N 4.61095 0.849640 0.748370 2.5524 63.46 -0.2851 -0.0165 0.2686 1418.6226 0.093374 -398.554942 -398.545953 -398.545009 -398.590531 29.852 -1321.971955 -1327.885600 -1334.997160 -1237.039867 9139 gdb_9140 CC(C=O)C#CCO 3.79068 0.875430 0.737570 2.4922 71.40 -0.2515 -0.0325 0.2190 1485.7008 0.127239 -383.713029 -383.703333 -383.702389 -383.749856 32.121 -1569.434522 -1577.570804 -1586.461351 -1465.530954 9140 gdb_9141 CCC#CC(C)C=O 3.80811 0.864770 0.741200 2.8330 78.95 -0.2421 -0.0254 0.2168 1552.4201 0.150587 -347.796123 -347.786131 -347.785186 -347.834325 33.493 -1757.909988 -1767.638260 -1777.714172 -1641.754307 9141 gdb_9142 CCC#CC(O)C=O 5.42957 0.802800 0.743720 2.8080 71.48 -0.2543 -0.0414 0.2129 1520.7503 0.127402 -383.719529 -383.710162 -383.709218 -383.756085 31.628 -1573.513330 -1581.856063 -1590.746610 -1469.439708 9142 gdb_9143 OCC#CC(O)C=O 4.41755 0.868070 0.776330 3.2887 64.07 -0.2638 -0.0445 0.2193 1406.8674 0.103684 -419.633528 -419.624375 -419.623431 -419.669099 30.392 -1383.213696 -1389.912982 -1397.617538 -1291.636915 9143 gdb_9144 CC(CO)C#CCO 4.84328 0.747390 0.678170 1.1205 73.54 -0.2507 0.0345 0.2852 1635.1935 0.151211 -384.901244 -384.891033 -384.890089 -384.938147 34.605 -1687.198509 -1696.788729 -1706.865268 -1569.971670 9144 gdb_9145 CCC#CC(C)CC 4.69943 0.741300 0.685810 0.0846 88.54 -0.2386 0.0599 0.2985 1767.8689 0.198128 -313.061291 -313.050647 -313.049703 -313.098145 37.182 -2060.295907 -2073.169882 -2085.618405 -1916.808444 9145 gdb_9146 CCC#CC(C)CO 4.94071 0.740420 0.686920 1.4113 81.03 -0.2423 0.0599 0.3022 1700.5253 0.174655 -348.983529 -348.973086 -348.972142 -349.020173 35.948 -1875.166319 -1886.388690 -1897.651222 -1744.662018 9146 gdb_9147 CCC#CC(C)OC 4.56354 0.788200 0.711760 0.9817 82.04 -0.2410 0.0477 0.2887 1672.1924 0.173831 -348.972471 -348.961960 -348.961015 -349.010481 35.609 -1868.227325 -1879.407025 -1890.668929 -1738.580200 9147 gdb_9148 CCC#CC(O)CC 5.47875 0.730230 0.684180 1.8275 81.46 -0.2477 0.0410 0.2887 1730.1223 0.174442 -348.985787 -348.975356 -348.974412 -349.023389 35.993 -1876.583235 -1887.813136 -1899.075667 -1746.680087 9148 gdb_9149 CCC#CC(O)CO 4.84712 0.781500 0.695660 3.0653 73.98 -0.2503 0.0260 0.2763 1617.1904 0.151766 -384.909572 -384.899741 -384.898797 -384.946365 34.041 -1692.424403 -1702.253077 -1712.329616 -1575.128539 9149 gdb_9150 CCC(C)C#CCO 4.98809 0.741500 0.685500 1.2431 81.37 -0.2399 0.0363 0.2762 1694.7702 0.174340 -348.976042 -348.965525 -348.964581 -349.014006 35.959 -1870.468160 -1881.644095 -1892.906626 -1740.792170 9150 gdb_9151 CCC(O)C#CCO 5.65963 0.720630 0.674360 1.5135 73.96 -0.2597 0.0272 0.2869 1674.5391 0.151063 -384.903096 -384.892959 -384.892015 -384.939485 34.631 -1688.360655 -1697.997311 -1708.073850 -1570.811277 9151 gdb_9152 COC(C)C#CCO 5.19202 0.769930 0.705420 1.4092 74.87 -0.2458 0.0317 0.2775 1614.3382 0.150165 -384.886883 -384.876596 -384.875652 -384.923675 34.358 -1678.186852 -1687.729381 -1697.805921 -1560.890359 9152 gdb_9153 OCC#CC(O)CO 4.89884 0.766850 0.709940 1.3544 66.56 -0.2599 0.0191 0.2789 1547.1564 0.128307 -420.826639 -420.817104 -420.816160 -420.862283 32.713 -1504.049967 -1512.286650 -1521.177197 -1399.148032 9153 gdb_9154 CCC(=O)C#CC#C 7.90900 0.778240 0.714720 2.8982 83.32 -0.2621 -0.0770 0.1851 1511.5220 0.103631 -345.369809 -345.360860 -345.359916 -345.404113 30.729 -1491.079356 -1497.907909 -1505.612464 -1399.219568 9154 gdb_9155 CCC(=O)C#CC#N 7.93965 0.773660 0.711100 3.8055 74.91 -0.2896 -0.1035 0.1860 1486.0712 0.093390 -361.465748 -361.457183 -361.456239 -361.499873 28.516 -1402.677770 -1408.858106 -1415.969666 -1317.083033 9155 gdb_9156 CNC(=O)C#CC#C 8.14576 0.798590 0.730650 3.6912 81.00 -0.2550 -0.0564 0.1986 1462.4960 0.093273 -361.435061 -361.426175 -361.425231 -361.469333 30.049 -1383.421402 -1389.400307 -1396.511867 -1297.918908 9156 gdb_9157 CNC(=O)C#CC#N 8.16953 0.794670 0.727560 5.2515 73.03 -0.2819 -0.0831 0.1988 1435.7568 0.083105 -377.531945 -377.523454 -377.522510 -377.566077 27.792 -1295.612812 -1300.950404 -1307.468967 -1216.399841 9157 gdb_9158 COC(=O)C#CC#C 8.94993 0.808240 0.744780 1.8126 76.42 -0.2643 -0.0694 0.1949 1422.9919 0.081073 -381.308309 -381.299875 -381.298930 -381.341796 28.478 -1316.154319 -1321.528306 -1328.046242 -1236.896795 9158 gdb_9159 COC(=O)C#CC#N 8.89944 0.805130 0.741790 4.3662 68.18 -0.3021 -0.0963 0.2058 1396.0824 0.070846 -397.403960 -397.395895 -397.394951 -397.437314 26.290 -1227.572011 -1232.288369 -1238.213936 -1154.608402 9159 gdb_9160 C#CC#CC(=O)CO 8.06586 0.780330 0.714660 4.3070 75.98 -0.2645 -0.0789 0.1856 1450.4435 0.080169 -381.282937 -381.274299 -381.273355 -381.316770 29.291 -1300.233161 -1305.479136 -1311.997700 -1221.192755 9160 gdb_9161 C(C(=O)C#CC#N)O 8.10511 0.775850 0.711210 4.3077 67.85 -0.2916 -0.1057 0.1859 1424.5879 0.069765 -397.378532 -397.370235 -397.369291 -397.412228 27.207 -1211.615713 -1216.186488 -1222.112056 -1138.866712 9161 gdb_9162 CCC(=O)C#CC=O 6.79483 0.757870 0.705770 3.0168 71.42 -0.2773 -0.0821 0.1952 1534.4495 0.103533 -382.533624 -382.524491 -382.523546 -382.569003 29.561 -1457.198890 -1463.911354 -1471.615282 -1365.757651 9162 gdb_9163 CNC(=O)C#CC=O 6.80656 0.783050 0.720720 3.8154 69.53 -0.2724 -0.0809 0.1915 1481.6875 0.093173 -398.599231 -398.590111 -398.589167 -398.635085 28.857 -1349.763701 -1355.595143 -1362.706702 -1264.997903 9163 gdb_9164 COC(=O)C#CC=O 7.56677 0.785770 0.735070 3.2330 64.80 -0.2849 -0.0818 0.2031 1445.0813 0.080938 -418.472083 -418.463423 -418.462479 -418.506794 27.349 -1282.248126 -1287.479668 -1293.998232 -1203.502649 9164 gdb_9165 C(C(=O)C#CC=O)O 6.85903 0.760980 0.705300 3.7154 64.14 -0.2793 -0.0876 0.1917 1471.3213 0.079822 -418.446501 -418.437577 -418.436632 -418.481690 28.309 -1266.195190 -1271.261070 -1277.779006 -1187.749663 9165 gdb_9166 CC#CCC(=O)CO 7.49482 0.774810 0.717060 3.5580 70.62 -0.2387 -0.0109 0.2278 1545.9544 0.126187 -383.720409 -383.710395 -383.709451 -383.757680 32.643 -1574.065538 -1582.002272 -1590.892820 -1470.440585 9166 gdb_9167 CCC(=O)CC#CC 7.28988 0.778610 0.716470 2.2178 77.55 -0.2378 -0.0092 0.2286 1605.5306 0.149763 -347.807516 -347.797186 -347.796242 -347.845709 33.931 -1765.059198 -1774.575372 -1784.651911 -1648.897869 9167 gdb_9168 CC#CCC(=O)NC 3.82973 1.023690 0.820120 4.0128 74.63 -0.2366 0.0379 0.2745 1384.6757 0.140063 -363.878277 -363.868307 -363.867363 -363.915144 32.850 -1660.858191 -1669.711088 -1679.194631 -1550.242159 9168 gdb_9169 CC#CCC(=O)OC 7.96176 0.808900 0.744460 1.3441 70.19 -0.2480 0.0156 0.2636 1510.4035 0.127260 -383.750595 -383.740759 -383.739815 -383.787845 31.697 -1593.007525 -1601.055956 -1609.946503 -1489.369394 9169 gdb_9170 CCC(=O)NC=NC 8.25912 0.793380 0.733650 1.8829 76.48 -0.2460 -0.0101 0.2359 1563.0991 0.152211 -381.167919 -381.158340 -381.157396 -381.203417 32.657 -1693.664361 -1703.650539 -1713.727079 -1575.195682 9170 gdb_9171 CCC(=O)OC=NC 8.37198 0.827630 0.763770 0.5444 70.83 -0.2609 -0.0165 0.2444 1500.1457 0.139234 -401.039670 -401.030229 -401.029285 -401.074853 31.681 -1625.457898 -1634.642120 -1644.125663 -1513.529118 9171 gdb_9172 CN=CNC(=O)CO 8.70534 0.794960 0.735090 2.3786 69.42 -0.2582 -0.0243 0.2339 1494.1911 0.129139 -417.090028 -417.081048 -417.080104 -417.124202 30.832 -1508.453825 -1517.038148 -1525.928696 -1402.269262 9172 gdb_9173 CN=COC(=O)CN 8.48647 0.823640 0.760730 1.0158 66.98 -0.2533 -0.0202 0.2331 1469.9897 0.128597 -417.081145 -417.071782 -417.070838 -417.116210 31.182 -1502.879662 -1511.223650 -1520.114197 -1397.254210 9173 gdb_9174 CN=COC(=O)CO 8.61853 0.827450 0.762100 1.5380 63.75 -0.2635 -0.0182 0.2453 1440.2037 0.115558 -436.952615 -436.943383 -436.942439 -436.987401 30.469 -1434.496869 -1442.034507 -1450.332059 -1335.433906 9174 gdb_9175 CNC(=O)NC=NC 8.64384 0.813700 0.750670 2.9870 74.13 -0.2356 0.0138 0.2495 1509.6544 0.140977 -397.225373 -397.215536 -397.214592 -397.261505 32.578 -1581.113092 -1590.048193 -1599.531736 -1469.419628 9175 gdb_9176 CNC(=O)OC=NC 8.65477 0.851960 0.783200 1.9084 68.35 -0.2564 0.0102 0.2667 1445.2163 0.128759 -417.100759 -417.091395 -417.090451 -417.135711 31.003 -1515.187624 -1523.530984 -1532.421531 -1409.491263 9176 gdb_9177 CN=CNC(=N)OC 4.10014 1.189780 0.932900 2.3255 73.31 -0.2283 0.0105 0.2388 1244.0131 0.141038 -397.181870 -397.172536 -397.171592 -397.216982 31.858 -1553.814568 -1563.065306 -1572.548849 -1441.481044 9177 gdb_9178 CN=CNC(=O)OC 7.59548 0.936820 0.842720 3.4361 68.21 -0.2429 0.0030 0.2459 1351.7620 0.128860 -417.093862 -417.084561 -417.083617 -417.128754 30.773 -1510.859694 -1519.242587 -1528.133135 -1405.125683 9178 gdb_9179 CCC(=O)CCC#C 7.63666 0.789520 0.728220 2.3474 74.73 -0.2460 -0.0143 0.2317 1534.7264 0.149944 -347.800479 -347.790613 -347.789669 -347.840208 33.701 -1760.643417 -1770.450755 -1780.527295 -1645.445942 9179 gdb_9180 CCC(=O)CCC#N 7.75278 0.788780 0.728660 3.9070 69.76 -0.2643 -0.0283 0.2360 1501.8111 0.139779 -363.909007 -363.899568 -363.898624 -363.945353 31.576 -1680.141542 -1689.327647 -1698.811190 -1569.198579 9180 gdb_9181 CCC(=O)NCC#C 5.32861 0.903200 0.851200 3.1350 72.23 -0.2473 0.0244 0.2718 1376.7504 0.139829 -363.864647 -363.855116 -363.854172 -363.900667 32.856 -1652.305243 -1661.433616 -1670.917160 -1541.157711 9181 gdb_9182 CCC(=O)NCC#N 6.05879 0.895750 0.852660 3.9603 67.12 -0.2677 0.0056 0.2733 1343.8565 0.129480 -379.971098 -379.961963 -379.961019 -380.006770 30.792 -1570.500032 -1578.987719 -1587.878267 -1465.511501 9182 gdb_9183 CCC(=O)OCC#C 7.34504 0.884270 0.800900 1.4340 68.38 -0.2699 0.0118 0.2818 1392.1509 0.127141 -383.742170 -383.732880 -383.731936 -383.777891 31.529 -1587.720762 -1596.111812 -1605.002360 -1483.123169 9183 gdb_9184 CCC(=O)OCC#N 7.41061 0.885010 0.802300 2.9870 63.43 -0.2929 -0.0063 0.2866 1360.7308 0.116748 -399.846708 -399.837780 -399.836836 -399.882284 29.508 -1504.715126 -1512.444155 -1520.741706 -1406.403919 9184 gdb_9185 CNC(=O)CCC#C 7.75396 0.813010 0.751250 3.4835 72.37 -0.2471 0.0281 0.2752 1474.9232 0.139873 -363.866226 -363.856551 -363.855606 -363.902099 32.913 -1653.296080 -1662.334092 -1671.817008 -1542.056304 9185 gdb_9186 CNC(=O)CCC#N 7.91392 0.812480 0.750010 5.0929 67.25 -0.2649 0.0142 0.2791 1443.4080 0.129630 -379.975134 -379.965819 -379.964875 -380.010962 30.803 -1573.032659 -1581.407394 -1590.297941 -1468.142019 9186 gdb_9187 CNC(=O)NCC#C 5.41829 0.956190 0.921200 3.5105 68.75 -0.2448 0.0368 0.2816 1285.9282 0.128958 -379.920085 -379.910614 -379.909670 -379.955522 32.357 -1538.488916 -1546.765759 -1555.656307 -1433.352920 9187 gdb_9188 CNC(=O)NCC#N 6.68682 0.891160 0.838990 4.6866 64.29 -0.2604 0.0201 0.2805 1328.6783 0.118347 -396.026952 -396.017698 -396.016754 -396.062380 30.576 -1456.944749 -1464.468582 -1472.766133 -1358.180480 9188 gdb_9189 CNC(=O)OCC#C 7.48736 0.910900 0.820430 2.2547 65.45 -0.2545 0.0284 0.2829 1342.3784 0.116404 -399.801184 -399.791853 -399.790908 -399.836908 31.002 -1476.148407 -1483.624549 -1491.921473 -1377.930070 9189 gdb_9190 CNC(=O)OCC#N 7.55511 0.912100 0.822230 3.8775 60.50 -0.2707 0.0059 0.2766 1310.6397 0.106076 -415.906300 -415.897342 -415.896398 -415.942207 28.942 -1393.505471 -1400.326494 -1408.031050 -1301.779343 9190 gdb_9191 COC(=N)NCC#N 4.71439 1.078400 1.026040 3.4973 62.99 -0.2537 0.0119 0.2656 1159.5570 0.118566 -395.992822 -395.984080 -395.983136 -396.027082 29.842 -1435.527866 -1443.372984 -1451.670535 -1336.030667 9191 gdb_9192 COC(=O)CCC#C 8.01361 0.830260 0.762900 1.7493 67.69 -0.2633 0.0105 0.2738 1434.3561 0.127409 -383.743667 -383.734285 -383.733341 -383.779721 31.504 -1588.660143 -1596.993462 -1605.884010 -1484.271511 9192 gdb_9193 COC(=O)CCC#N 8.13877 0.829260 0.763200 4.2666 62.69 -0.2902 -0.0036 0.2866 1402.2174 0.117212 -399.851746 -399.842757 -399.841813 -399.887265 29.398 -1507.876517 -1515.567267 -1523.864818 -1409.529541 9193 gdb_9194 COC(=O)NCC#C 5.69756 0.960960 0.916920 2.0614 64.58 -0.2583 0.0326 0.2910 1265.7730 0.116829 -399.800895 -399.791764 -399.790820 -399.836064 30.806 -1475.967056 -1483.568700 -1491.866252 -1377.400453 9194 gdb_9195 COC(=O)NCC#N 5.65541 0.970160 0.939710 3.7511 59.59 -0.2821 0.0122 0.2943 1222.7940 0.106559 -415.906963 -415.898242 -415.897298 -415.941674 28.750 -1393.921510 -1400.891252 -1408.595808 -1301.444881 9195 gdb_9196 [NH3+]CC(=O)[N-]CC#N 6.79915 0.868980 0.807400 7.4412 65.01 -0.2663 0.0076 0.2739 1352.8159 0.119141 -395.995078 -395.986543 -395.985599 -396.029792 29.433 -1436.943527 -1444.918539 -1453.216090 -1337.731216 9196 gdb_9197 C#CCOC(=O)CN 7.37438 0.881980 0.798730 1.2786 64.79 -0.2493 0.0081 0.2574 1361.9612 0.116539 -399.783886 -399.774677 -399.773732 -399.819449 31.004 -1465.293756 -1472.846454 -1481.143378 -1366.974391 9197 gdb_9198 C(C#N)OC(=O)CN 5.15886 1.019600 0.987220 3.3692 58.83 -0.2601 -0.0101 0.2500 1179.0429 0.106357 -415.887945 -415.879226 -415.878282 -415.923047 28.880 -1381.987544 -1388.958541 -1396.663097 -1289.756271 9198 gdb_9199 C#CCCC(=O)CO 7.80840 0.789540 0.726880 3.6697 67.71 -0.2478 -0.0160 0.2318 1474.3424 0.126353 -383.713603 -383.704022 -383.703078 -383.749793 32.425 -1569.794712 -1578.003157 -1586.893705 -1465.491421 9199 gdb_9200 C(CC(=O)CO)C#N 7.95780 0.788850 0.727310 4.4192 62.80 -0.2664 -0.0302 0.2361 1441.3174 0.116116 -399.821987 -399.812786 -399.811842 -399.858049 30.303 -1489.202476 -1496.760195 -1505.057746 -1391.196238 9200 gdb_9201 C#CCNC(=O)CO 6.35275 0.882740 0.820680 4.2476 65.20 -0.2488 0.0194 0.2683 1341.1590 0.115953 -399.776753 -399.767311 -399.766367 -399.812743 31.747 -1460.817734 -1468.224223 -1476.521774 -1362.766315 9201 gdb_9202 C(C#N)NC(=O)CO 6.24465 0.892970 0.843570 4.2520 60.17 -0.2692 0.0020 0.2712 1293.1131 0.105594 -415.882939 -415.873898 -415.872954 -415.918453 29.699 -1378.846233 -1385.615173 -1393.319729 -1286.873494 9202 gdb_9203 C#CCOC(=O)CO 7.41332 0.887690 0.800640 2.8035 61.27 -0.2722 0.0101 0.2822 1332.9500 0.103469 -419.655085 -419.646006 -419.645062 -419.690187 30.316 -1396.740908 -1403.486629 -1411.191185 -1304.869825 9203 gdb_9204 C(C#N)OC(=O)CO 7.48922 0.888690 0.802350 2.9550 56.40 -0.2941 -0.0084 0.2857 1301.1826 0.093037 -435.759354 -435.750625 -435.749680 -435.794399 28.308 -1313.566472 -1319.642642 -1326.753574 -1228.036996 9204 gdb_9205 CCC(=O)CCC=O 7.64485 0.740110 0.697300 3.3773 70.81 -0.2513 -0.0233 0.2281 1587.2581 0.150021 -384.977637 -384.967952 -384.967008 -385.013823 32.401 -1735.135804 -1745.056093 -1755.132633 -1617.459041 9205 gdb_9206 CCC(=O)CNC=O 6.91525 0.854820 0.771540 2.9571 66.79 -0.2507 -0.0300 0.2207 1435.7629 0.139937 -401.051908 -401.042511 -401.041567 -401.088477 31.351 -1633.137353 -1642.349185 -1651.832729 -1522.078300 9206 gdb_9207 CCC(=O)COC=N 6.11265 0.953780 0.858540 4.7820 67.89 -0.2484 -0.0272 0.2212 1334.8811 0.139530 -401.012782 -401.003535 -401.002591 -401.047862 31.384 -1608.585436 -1617.891394 -1627.374938 -1496.592022 9207 gdb_9208 CCC(=O)COC=O 6.14608 0.959120 0.861570 5.8007 63.16 -0.2656 -0.0343 0.2313 1304.4063 0.127326 -420.916373 -420.907336 -420.906392 -420.951172 30.361 -1560.358859 -1568.908042 -1577.798589 -1454.926680 9208 gdb_9209 CCC(=O)NCC=O 7.28328 0.807800 0.768950 3.5366 67.64 -0.2516 -0.0323 0.2193 1461.8554 0.139646 -401.044582 -401.035094 -401.034150 -401.080664 31.752 -1628.540222 -1637.694951 -1647.178495 -1517.175572 9209 gdb_9210 CCC(=O)OCC=O 7.03765 0.841720 0.802770 2.8593 63.14 -0.2644 -0.0355 0.2289 1404.8554 0.126811 -420.921812 -420.912499 -420.911555 -420.958526 30.485 -1563.771881 -1572.147871 -1581.038418 -1459.541381 9210 gdb_9211 CNC(=O)CCC=O 7.53795 0.764940 0.721970 4.3921 68.31 -0.2502 -0.0201 0.2301 1521.2805 0.139902 -401.043881 -401.034308 -401.033364 -401.079984 31.598 -1628.100338 -1637.201729 -1646.685272 -1516.748866 9211 gdb_9212 CNC(=O)CNC=O 7.04273 0.883900 0.793110 4.0153 64.20 -0.2465 0.0147 0.2612 1378.5753 0.129698 -417.118300 -417.108989 -417.108045 -417.154494 30.596 -1526.194759 -1534.571377 -1543.461924 -1421.277765 9212 gdb_9213 CNC(=O)COC=N 6.28667 0.982480 0.887150 5.3679 65.71 -0.2459 0.0087 0.2546 1279.4143 0.129452 -417.078626 -417.069459 -417.068515 -417.114002 30.594 -1501.298967 -1509.765946 -1518.656494 -1395.868670 9213 gdb_9214 CNC(=O)COC=O 6.48859 0.983130 0.884740 6.8379 60.89 -0.2631 0.0010 0.2641 1253.0873 0.117218 -436.982346 -436.973394 -436.972450 -437.017232 29.584 -1453.153339 -1460.866680 -1469.164231 -1354.153127 9214 gdb_9215 CNC(=O)NCC=O 7.73288 0.814390 0.772100 4.5100 64.69 -0.2459 -0.0257 0.2201 1430.2377 0.128603 -417.100446 -417.090943 -417.089999 -417.136042 31.424 -1514.991214 -1523.247350 -1532.137897 -1409.698969 9215 gdb_9216 CNC(=O)OCC=O 7.29552 0.866430 0.824420 4.0774 60.41 -0.2575 -0.0306 0.2269 1350.8886 0.116279 -436.981481 -436.972260 -436.971316 -437.017374 29.862 -1452.610544 -1460.155085 -1468.452636 -1354.242233 9216 gdb_9217 COC(=O)CCC=O 7.99525 0.774770 0.729460 3.3529 63.45 -0.2550 -0.0246 0.2304 1485.7457 0.127379 -420.920642 -420.911342 -420.910398 -420.956519 30.252 -1563.037695 -1571.421843 -1580.312391 -1458.281970 9217 gdb_9218 COC(=O)CNC=O 7.20285 0.903210 0.810650 3.6395 59.88 -0.2523 -0.0038 0.2485 1335.8558 0.117325 -436.993677 -436.984710 -436.983765 -437.029318 29.272 -1460.263644 -1467.967572 -1476.264496 -1361.737201 9218 gdb_9219 COC(=O)COC=N 6.63533 0.997590 0.898160 4.5739 60.82 -0.2616 -0.0033 0.2583 1243.8385 0.116869 -436.955535 -436.946649 -436.945705 -436.990317 29.259 -1436.329195 -1444.083952 -1452.381503 -1337.263722 9219 gdb_9220 COC(=O)COC=O 6.69874 0.999640 0.899350 5.4375 56.11 -0.2784 -0.0116 0.2668 1216.3371 0.104660 -456.858801 -456.850115 -456.849171 -456.893327 28.243 -1387.898678 -1394.890384 -1402.594939 -1295.410127 9220 gdb_9221 COC(=O)NCC=O 7.56052 0.842670 0.803440 3.1613 60.21 -0.2525 -0.0327 0.2199 1370.9225 0.116484 -436.981195 -436.972025 -436.971081 -437.016707 29.840 -1452.431076 -1460.007620 -1468.305172 -1353.823685 9221 gdb_9222 C(CC(=O)CO)C=O 7.94676 0.741240 0.699320 1.6663 63.58 -0.2608 -0.0389 0.2218 1516.5673 0.126886 -420.899898 -420.890748 -420.889803 -420.935393 30.610 -1550.020649 -1558.498923 -1567.388843 -1445.025215 9222 gdb_9223 C(C(=O)CO)NC=O 7.22582 0.857570 0.773880 1.1139 59.75 -0.2605 -0.0467 0.2137 1367.0689 0.116622 -436.972793 -436.963844 -436.962900 -437.008825 29.735 -1447.158746 -1454.873969 -1463.171520 -1348.877659 9223 gdb_9224 OCC(=O)COC=N 6.47419 0.946770 0.852670 5.5214 61.19 -0.2497 -0.0301 0.2195 1283.0869 0.115845 -436.925215 -436.916218 -436.915274 -436.959945 30.127 -1417.303123 -1424.988225 -1433.285777 -1318.205019 9224 gdb_9225 C(C(=O)COC=O)O 6.51124 0.950990 0.855680 6.7861 56.53 -0.2673 -0.0373 0.2300 1253.1134 0.103625 -456.828650 -456.819858 -456.818913 -456.863108 29.105 -1368.978654 -1375.903844 -1383.607772 -1276.447432 9225 gdb_9226 C(C=O)NC(=O)CO 4.16264 0.985320 0.847860 3.5501 59.95 -0.2524 -0.0330 0.2194 1288.7078 0.116803 -436.966139 -436.957213 -436.956269 -437.001119 30.040 -1442.983301 -1450.712957 -1459.010508 -1344.042074 9226 gdb_9227 C(C=O)OC(=O)CO 7.24963 0.847740 0.810670 1.2276 55.96 -0.2739 -0.0457 0.2282 1333.2197 0.103492 -456.841829 -456.832881 -456.831937 -456.878730 28.959 -1377.248596 -1384.075894 -1391.780449 -1286.250378 9227 gdb_9228 CC(=NCC#C)OC 3.86474 1.183210 1.068120 0.8790 72.46 -0.2459 0.0229 0.2689 1158.7072 0.138947 -363.829545 -363.820049 -363.819105 -363.864249 32.961 -1630.278422 -1639.428758 -1648.912302 -1518.305089 9228 gdb_9229 CC(=NCC#N)OC 3.95997 1.199050 1.076800 3.6273 67.57 -0.2692 0.0050 0.2743 1124.0881 0.128706 -379.937828 -379.928730 -379.927786 -379.972353 30.838 -1549.622808 -1558.133712 -1567.024260 -1443.914524 9229 gdb_9230 COC(=NCC#C)N 4.46534 1.205810 1.069470 1.3985 68.76 -0.2347 0.0432 0.2778 1119.6273 0.128871 -379.890537 -379.881514 -379.880570 -379.924195 32.196 -1519.947280 -1528.505247 -1537.395795 -1413.694946 9230 gdb_9231 COC(=NCC#N)N 4.54450 1.220360 1.073200 2.9325 63.92 -0.2521 0.0244 0.2765 1089.3741 0.118474 -395.999086 -395.990369 -395.989425 -396.032720 30.218 -1439.458583 -1447.319388 -1455.616940 -1339.568563 9231 gdb_9232 C#CCN=C(CO)N 4.31854 1.140320 1.009640 1.9358 68.41 -0.2363 0.0213 0.2576 1158.3499 0.129157 -379.881855 -379.872920 -379.871976 -379.915534 32.448 -1514.499247 -1523.112435 -1532.002983 -1408.260090 9232 gdb_9233 C(C#N)N=C(CO)N 4.40949 1.192710 1.031850 2.4843 63.92 -0.2630 0.0023 0.2653 1105.5378 0.118207 -395.992672 -395.983972 -395.983027 -396.026409 30.563 -1435.433740 -1443.305213 -1451.602137 -1335.608353 9233 gdb_9234 CC(=NCC=O)OC 3.98624 1.010360 0.829980 3.0150 68.46 -0.2430 -0.0200 0.2229 1336.8461 0.138228 -401.011238 -401.001500 -401.000556 -401.048226 32.068 -1607.616562 -1616.614414 -1626.097957 -1496.820436 9234 gdb_9235 COC(=NCC=O)N 4.27961 1.273960 1.097500 1.0215 64.87 -0.2273 -0.0316 0.1956 1082.6031 0.129362 -417.071809 -417.063035 -417.062091 -417.105295 30.700 -1497.021238 -1505.734828 -1514.625376 -1390.404949 9235 gdb_9236 CC(CO)C#CC#C 6.13596 0.783130 0.714380 1.4974 83.13 -0.2418 -0.0109 0.2309 1519.6357 0.127521 -346.549100 -346.539676 -346.538732 -346.583339 33.283 -1603.243452 -1611.551044 -1620.441591 -1497.971915 9236 gdb_9237 CC(CO)C#CC#N 6.13449 0.781940 0.713340 5.0312 75.85 -0.2842 -0.0383 0.2459 1488.3794 0.117406 -362.649921 -362.640888 -362.639944 -362.684048 30.946 -1517.905365 -1525.569133 -1533.866684 -1418.940921 9237 gdb_9238 CCC(C)C#CC#C 5.73256 0.784730 0.712550 1.3188 90.98 -0.2389 -0.0075 0.2315 1584.2353 0.150973 -310.627293 -310.617650 -310.616706 -310.661816 34.571 -1788.643496 -1798.591396 -1808.667936 -1670.435233 9238 gdb_9239 CCC(C)C#CC#N 5.71747 0.784070 0.711750 5.4956 83.54 -0.2807 -0.0345 0.2462 1552.4592 0.140931 -326.728512 -326.719276 -326.718332 -326.762907 32.191 -1703.555158 -1712.869274 -1722.352818 -1591.643948 9239 gdb_9240 CCC(O)C#CC#C 6.37720 0.781460 0.717650 1.2872 83.57 -0.2476 -0.0236 0.2240 1538.2980 0.127270 -346.550217 -346.540825 -346.539881 -346.584462 33.368 -1603.944379 -1612.272051 -1621.162599 -1498.676607 9240 gdb_9241 CCC(O)C#CC#N 6.36293 0.779410 0.715650 4.3623 76.19 -0.2882 -0.0505 0.2378 1509.0170 0.117198 -362.649749 -362.640778 -362.639834 -362.683848 30.983 -1517.797434 -1525.500107 -1533.797658 -1418.815419 9241 gdb_9242 COC(C)C#CC#C 5.87388 0.817210 0.738360 1.6971 84.06 -0.2432 -0.0192 0.2240 1504.1596 0.126802 -346.536764 -346.527328 -346.526384 -346.571368 32.905 -1595.502501 -1603.802562 -1612.693110 -1490.460004 9242 gdb_9243 COC(C)C#CC#N 5.81473 0.817540 0.737740 5.7195 76.51 -0.2759 -0.0466 0.2293 1472.6448 0.116662 -362.636707 -362.627649 -362.626705 -362.671203 30.622 -1509.613462 -1517.261541 -1525.559093 -1410.880568 9243 gdb_9244 NC(CO)C#CC#N 6.45598 0.783590 0.717470 5.5721 71.94 -0.2609 -0.0444 0.2165 1461.4960 0.106513 -378.690802 -378.681909 -378.680965 -378.724745 30.455 -1394.954390 -1401.816828 -1409.521383 -1302.251857 9244 gdb_9245 OCC(O)C#CC#C 6.87262 0.780470 0.720640 2.0428 76.32 -0.2532 -0.0341 0.2191 1471.3680 0.104586 -382.473146 -382.464367 -382.463423 -382.506721 31.353 -1419.248400 -1426.183002 -1433.887558 -1326.675135 9245 gdb_9246 OCC(O)C#CC#N 6.83371 0.778120 0.717950 2.8740 69.15 -0.2832 -0.0613 0.2218 1443.3525 0.094336 -398.571469 -398.563060 -398.562116 -398.604926 29.127 -1332.342797 -1338.620397 -1345.731956 -1246.072859 9246 gdb_9247 CC(CO)C#CC=O 5.09717 0.787290 0.707650 2.9517 73.10 -0.2644 -0.0592 0.2051 1526.0105 0.127435 -383.715275 -383.705606 -383.704662 -383.751453 32.005 -1570.843907 -1578.997132 -1587.887679 -1466.533086 9247 gdb_9248 CCC(C)C#CC=O 5.02713 0.773080 0.716640 3.9045 80.82 -0.2617 -0.0566 0.2051 1589.0334 0.150999 -347.793323 -347.783443 -347.782499 -347.829891 33.224 -1756.152962 -1765.951516 -1776.028055 -1638.971932 9248 gdb_9249 CCC(O)C#CC=O 5.78466 0.765000 0.712870 3.0423 73.64 -0.2702 -0.0655 0.2047 1552.0246 0.127307 -383.716046 -383.706479 -383.705535 -383.751583 32.028 -1571.327717 -1579.544947 -1588.435495 -1466.614662 9249 gdb_9250 COC(C)C#CC=O 5.78987 0.783950 0.713400 3.8917 73.95 -0.2666 -0.0613 0.2052 1538.7771 0.126662 -383.703261 -383.693583 -383.692639 -383.739203 31.687 -1563.305014 -1571.452591 -1580.343138 -1458.846101 9250 gdb_9251 OCC(O)C#CC=O 6.15974 0.764250 0.714260 1.0451 66.59 -0.2754 -0.0739 0.2015 1484.8941 0.104458 -419.638604 -419.629604 -419.628660 -419.673420 30.175 -1386.398932 -1393.194227 -1400.898782 -1294.348382 9251 gdb_9252 CC#CCC(C)CO 5.84190 0.752220 0.709190 1.1779 80.34 -0.2407 0.0599 0.3006 1629.6648 0.174117 -348.983783 -348.973210 -348.972265 -349.020566 36.107 -1875.325707 -1886.466502 -1897.728406 -1744.908629 9252 gdb_9253 CC#CCC(O)CO 6.40193 0.788210 0.731800 2.9261 73.23 -0.2517 0.0465 0.2982 1541.8735 0.151329 -384.914392 -384.904434 -384.903490 -384.950433 34.248 -1695.448997 -1705.197977 -1715.274516 -1577.681245 9253 gdb_9254 CCC(C)CC#CC 5.62954 0.748700 0.707240 0.1398 87.71 -0.2399 0.0613 0.3011 1698.5671 0.197540 -313.062528 -313.051723 -313.050779 -313.099927 37.351 -2061.072136 -2073.845081 -2086.293605 -1917.926665 9254 gdb_9255 CCC(O)CC#CC 6.13653 0.759380 0.715400 1.2348 80.70 -0.2389 0.0549 0.2938 1648.5132 0.173795 -348.987938 -348.977311 -348.976367 -349.025167 36.253 -1877.933007 -1889.039916 -1900.302447 -1747.795798 9255 gdb_9256 COC(C)CC#CC 3.49415 0.985500 0.809500 1.1026 80.40 -0.2371 0.0632 0.3003 1475.1346 0.173421 -348.977834 -348.967170 -348.966226 -349.015811 35.815 -1871.592656 -1882.676347 -1893.938879 -1741.924823 9256 gdb_9257 CCC(C)OC=NC 3.51889 1.000260 0.827220 2.8373 80.42 -0.2435 0.0303 0.2738 1466.0799 0.185770 -366.271958 -366.261736 -366.260792 -366.307637 35.703 -1907.211322 -1919.460297 -1931.315825 -1769.107886 9257 gdb_9258 CN=COC(C)CO 4.62502 0.918240 0.838860 2.9388 73.12 -0.2511 0.0224 0.2735 1420.7860 0.162773 -402.194097 -402.184295 -402.183351 -402.229347 34.019 -1722.019610 -1732.754407 -1743.423942 -1596.761911 9258 gdb_9259 CC(CO)CCC#C 5.77545 0.775090 0.715060 1.3999 77.67 -0.2582 0.0575 0.3157 1562.7314 0.174095 -348.971922 -348.961775 -348.960831 -349.007323 36.027 -1867.882822 -1879.290936 -1890.553468 -1736.598527 9259 gdb_9260 CC(CO)CCC#N 5.83654 0.773910 0.714580 3.9820 72.58 -0.2768 0.0371 0.3139 1530.5518 0.163933 -365.080938 -365.071178 -365.070234 -365.116145 33.881 -1787.687172 -1798.448952 -1809.118487 -1662.658514 9260 gdb_9261 CC(CO)NCC#N 3.77460 0.998510 0.895340 5.2763 69.18 -0.2420 0.0257 0.2677 1305.3683 0.152834 -381.116423 -381.106958 -381.106014 -381.151405 33.017 -1661.350158 -1671.407872 -1681.484412 -1542.557684 9261 gdb_9262 CC(CO)OCC#C 3.88921 1.037080 0.901460 2.0790 70.89 -0.2577 0.0271 0.2848 1296.8855 0.150435 -384.889269 -384.879619 -384.878675 -384.924638 33.948 -1679.684088 -1689.626341 -1699.702880 -1561.494651 9262 gdb_9263 CC(CO)OCC#N 3.85581 1.090850 1.035980 2.4695 64.90 -0.2732 0.0045 0.2777 1176.4227 0.140359 -400.996530 -400.987328 -400.986384 -401.031581 31.925 -1598.387160 -1607.721356 -1617.204900 -1486.375548 9263 gdb_9264 CCC(C)CCC#C 5.44375 0.775100 0.713000 0.8848 85.01 -0.2565 0.0595 0.3160 1630.7838 0.197523 -313.049846 -313.039472 -313.038528 -313.085572 37.291 -2053.114067 -2066.157469 -2078.605992 -1908.918774 9264 gdb_9265 CCC(C)CCC#N 5.49554 0.773840 0.712280 4.2918 79.88 -0.3105 0.0391 0.3496 1598.9655 0.187391 -329.158997 -329.149012 -329.148068 -329.194527 35.137 -1973.003130 -1985.401453 -1997.256981 -1835.062219 9265 gdb_9266 CCC(C)NCC#N 3.26285 1.023850 0.826370 4.3238 76.61 -0.2430 0.0245 0.2675 1402.5663 0.175934 -345.194928 -345.185116 -345.184172 -345.230212 34.533 -1846.945985 -1858.563686 -1869.826218 -1715.228081 9266 gdb_9267 CCC(C)OCC#C 3.18983 1.105800 0.871970 1.2791 78.19 -0.2523 0.0351 0.2874 1359.1610 0.173309 -348.966750 -348.956671 -348.955727 -349.002315 35.714 -1864.637346 -1876.088130 -1887.350662 -1733.455962 9267 gdb_9268 CCC(C)OCC#N 2.61529 1.391500 1.074750 3.2891 71.94 -0.2825 0.0126 0.2950 1171.5494 0.163294 -365.074865 -365.065240 -365.064296 -365.110194 33.610 -1783.876310 -1794.722803 -1805.392339 -1658.924208 9268 gdb_9269 CCC(O)CCC#C 6.35011 0.776660 0.725520 1.4375 77.93 -0.2537 0.0598 0.3135 1574.8525 0.174133 -348.978776 -348.968793 -348.967849 -349.013744 35.974 -1872.183769 -1883.694794 -1894.957326 -1740.627762 9269 gdb_9270 CCC(O)CCC#N 6.43691 0.776190 0.725960 4.0580 72.93 -0.2832 0.0399 0.3231 1541.4239 0.164032 -365.087974 -365.078412 -365.077467 -365.122698 33.775 -1792.102326 -1802.988352 -1813.657260 -1666.770581 9270 gdb_9271 CCN(C)CCC#N 5.73599 0.811520 0.756230 4.2404 77.38 -0.2281 0.0371 0.2652 1515.1176 0.175905 -345.189635 -345.179838 -345.178894 -345.225131 34.058 -1843.624580 -1855.251694 -1866.514225 -1712.039707 9271 gdb_9272 COC(C)CCC#C 4.35514 0.916540 0.793170 1.7997 78.34 -0.2493 0.0614 0.3107 1457.9633 0.173630 -348.968658 -348.958551 -348.957607 -349.004077 35.666 -1865.834633 -1877.267847 -1888.530379 -1734.561633 9272 gdb_9273 COC(C)CCC#N 4.35030 0.920650 0.795260 5.1180 73.25 -0.2674 0.0415 0.3089 1423.3077 0.163513 -365.078063 -365.068356 -365.067412 -365.113248 33.504 -1785.883084 -1796.678121 -1807.347657 -1660.840620 9273 gdb_9274 OCC(O)CCC#C 6.70684 0.776260 0.726470 1.5895 70.39 -0.2576 0.0515 0.3091 1507.7698 0.151327 -384.901545 -384.892097 -384.891152 -384.936052 34.053 -1687.387389 -1697.456398 -1707.532310 -1568.657038 9274 gdb_9275 OCC(O)CCC#N 3.74443 0.930770 0.785830 4.4246 65.27 -0.2726 0.0379 0.3104 1385.8509 0.140694 -401.007408 -400.998097 -400.997153 -401.042033 32.499 -1605.213203 -1614.479001 -1623.962544 -1492.934272 9275 gdb_9276 CC(CO)CCC=O 5.90990 0.731280 0.682810 3.0643 72.83 -0.2491 -0.0200 0.2291 1610.6926 0.174007 -386.149556 -386.139409 -386.138465 -386.185651 34.771 -1842.673903 -1854.081390 -1865.343921 -1711.569076 9276 gdb_9277 CC(CO)CNC=O 5.09904 0.884190 0.850400 3.3209 69.30 -0.2505 0.0327 0.2833 1367.3836 0.163995 -402.222543 -402.212698 -402.211754 -402.258321 33.892 -1739.869731 -1750.577545 -1761.247081 -1614.943357 9277 gdb_9278 CC(CO)COC=N 6.61381 0.786050 0.736370 4.5461 71.15 -0.2601 0.0229 0.2829 1516.5343 0.163227 -402.190339 -402.180343 -402.179399 -402.226455 33.841 -1719.661432 -1730.274491 -1740.944027 -1594.947155 9278 gdb_9279 CC(CO)COC=O 6.40169 0.818010 0.763760 5.0100 66.04 -0.2779 0.0087 0.2866 1438.2058 0.151140 -422.093923 -422.084241 -422.083297 -422.129667 32.744 -1671.430462 -1681.352007 -1691.428547 -1553.220317 9279 gdb_9280 CC(CO)OCC=O 4.28046 0.925260 0.828640 1.9928 65.48 -0.2617 -0.0332 0.2284 1369.6810 0.150092 -422.069889 -422.060180 -422.059236 -422.105681 32.972 -1656.348911 -1666.253513 -1676.330053 -1538.168886 9280 gdb_9281 CCC(C)CCC=O 5.28092 0.734960 0.682660 2.8927 80.25 -0.2470 -0.0177 0.2293 1681.5610 0.197503 -350.227528 -350.217169 -350.216225 -350.264017 36.013 -2027.935268 -2040.987455 -2053.435979 -1883.962741 9281 gdb_9282 CCC(C)CNC=O 4.94022 0.885130 0.847920 3.6745 76.51 -0.2494 0.0336 0.2829 1430.9360 0.187564 -366.301205 -366.291196 -366.290251 -366.337153 35.091 -1925.564077 -1937.946712 -1949.801612 -1787.629441 9282 gdb_9283 CCC(C)COC=O 6.25282 0.806340 0.754660 4.1233 73.27 -0.2765 0.0097 0.2862 1517.5597 0.174680 -386.173431 -386.163535 -386.162591 -386.209345 33.998 -1857.655681 -1869.220672 -1880.483203 -1726.437274 9283 gdb_9284 CCC(C)OCC=O 3.38817 0.997110 0.807980 2.9513 72.80 -0.2550 -0.0266 0.2284 1425.9788 0.172982 -386.148049 -386.137880 -386.136936 -386.184325 34.704 -1841.728247 -1853.121928 -1864.384460 -1710.736999 9284 gdb_9285 CCC(O)CCC=O 6.33784 0.730970 0.689800 3.2676 73.44 -0.2473 -0.0174 0.2299 1630.8574 0.173942 -386.156462 -386.146455 -386.145511 -386.192200 34.760 -1847.007481 -1858.502818 -1869.765349 -1715.678632 9285 gdb_9286 CCC(O)CNC=O 5.12209 0.870490 0.785730 3.6429 70.02 -0.2473 0.0348 0.2821 1452.2613 0.164240 -402.230550 -402.220955 -402.220011 -402.265814 33.606 -1744.894196 -1755.758887 -1766.428422 -1619.645282 9286 gdb_9287 CCC(O)COC=N 5.72245 0.909350 0.830460 4.6186 70.91 -0.2500 0.0324 0.2824 1398.4539 0.163532 -402.194991 -402.185386 -402.184442 -402.229926 33.681 -1722.580603 -1733.439019 -1744.108555 -1597.125239 9287 gdb_9288 CCC(O)COC=O 5.87333 0.904900 0.827980 5.3228 66.16 -0.2712 0.0141 0.2853 1374.1952 0.151408 -422.099110 -422.089741 -422.088797 -422.133717 32.614 -1674.685352 -1684.803307 -1694.879846 -1555.761728 9288 gdb_9289 COC(C)CCC=O 4.20399 0.868940 0.759010 3.4584 73.64 -0.2451 -0.0150 0.2301 1500.6811 0.173562 -386.146619 -386.136541 -386.135597 -386.182657 34.405 -1840.830909 -1852.281694 -1863.544225 -1709.690314 9289 gdb_9290 COC(C)CNC=O 3.90603 1.032240 0.876730 3.9342 70.26 -0.2468 0.0366 0.2834 1330.7160 0.163729 -402.220914 -402.211168 -402.210224 -402.256543 33.393 -1738.847519 -1749.617456 -1760.286992 -1613.827646 9290 gdb_9291 COC(C)COC=N 3.06739 1.280350 1.092990 3.9289 70.46 -0.2536 0.0334 0.2870 1171.3474 0.163234 -402.185892 -402.176225 -402.175281 -402.221145 33.232 -1716.870899 -1727.690409 -1738.359945 -1591.615083 9291 gdb_9292 COC(C)COC=O 3.08973 1.282360 1.086150 4.7594 65.84 -0.2664 0.0158 0.2821 1151.2266 0.151017 -422.089784 -422.080308 -422.079364 -422.124809 32.232 -1668.833203 -1678.884014 -1688.960554 -1550.171878 9292 gdb_9293 OCC(O)CCC=O 3.70826 0.874050 0.744510 2.9948 65.74 -0.2474 -0.0183 0.2291 1466.3784 0.150740 -422.076107 -422.066402 -422.065458 -422.111641 33.415 -1660.250762 -1670.157874 -1680.234414 -1541.908840 9293 gdb_9294 OCC(O)CNC=O 5.46331 0.865290 0.781650 3.4243 62.70 -0.2543 0.0271 0.2814 1392.5381 0.141305 -438.151710 -438.142620 -438.141676 -438.186584 31.791 -1559.088154 -1568.492003 -1577.975547 -1446.709449 9294 gdb_9295 OCC(O)COC=N 3.88060 0.984830 0.857850 3.7552 63.40 -0.2631 0.0167 0.2798 1317.4801 0.140392 -438.116638 -438.107393 -438.106449 -438.151891 31.963 -1537.080158 -1546.386744 -1555.870287 -1424.939280 9295 gdb_9296 OCC(O)COC=O 6.04538 0.903790 0.825500 3.9538 58.89 -0.2763 0.0036 0.2799 1314.2111 0.128382 -458.019838 -458.010960 -458.010016 -458.054052 30.795 -1488.608225 -1497.256554 -1506.147102 -1382.552929 9296 gdb_9297 COC=NC(C)C#C 3.45269 1.151260 0.912650 2.5478 74.45 -0.2495 0.0198 0.2693 1278.8912 0.138686 -363.820350 -363.810699 -363.809755 -363.855437 33.129 -1624.508477 -1633.561549 -1643.045093 -1512.775479 9297 gdb_9298 COC=NC(C)C#N 3.53316 1.158860 0.923490 1.8828 69.63 -0.2674 0.0023 0.2697 1247.6632 0.128396 -379.928964 -379.919630 -379.918686 -379.963988 31.102 -1544.060568 -1552.423381 -1561.313928 -1438.665411 9298 gdb_9299 CCN=CN(C)C=O 5.14013 0.959620 0.820980 2.9902 76.02 -0.2455 -0.0091 0.2364 1380.0783 0.152744 -381.153516 -381.144324 -381.143379 -381.187717 31.964 -1684.626349 -1694.855373 -1704.931285 -1565.343791 9299 gdb_9300 COC=NC(C)C=O 5.59012 0.871310 0.807870 4.0685 69.88 -0.2407 -0.0206 0.2201 1407.8665 0.138469 -400.998252 -400.988631 -400.987687 -401.034016 32.001 -1599.467730 -1608.539000 -1618.022544 -1487.903533 9300 gdb_9301 CCC(C)N=COC 3.21826 1.029600 0.832830 2.7310 80.46 -0.2473 0.0237 0.2711 1453.3284 0.185828 -366.267354 -366.256967 -366.256022 -366.303576 35.733 -1904.322270 -1916.467707 -1928.322607 -1766.559572 9301 gdb_9302 COC=NC(C)CO 4.30233 0.914280 0.829410 4.4631 73.63 -0.2470 0.0112 0.2582 1433.3957 0.163033 -402.191520 -402.181619 -402.180675 -402.227360 33.848 -1720.402520 -1731.075193 -1741.744728 -1595.515051 9302 gdb_9303 CCCN=C(C#N)N 5.86629 0.896070 0.838600 5.0998 74.26 -0.2566 -0.0387 0.2179 1374.0942 0.141318 -360.058962 -360.049657 -360.048713 -360.093400 32.618 -1613.364545 -1622.634108 -1632.117651 -1500.864104 9303 gdb_9304 C(CO)N=C(C#N)N 4.17724 1.048620 0.870660 4.9368 67.19 -0.2605 -0.0488 0.2117 1256.4675 0.118150 -395.985185 -395.976389 -395.975445 -396.019193 30.873 -1430.735580 -1438.546812 -1446.844364 -1331.080248 9304 gdb_9305 CCCN=C(C=O)N 6.14142 0.860660 0.815060 2.7728 74.35 -0.2427 -0.0595 0.1832 1423.7370 0.152398 -381.142295 -381.132911 -381.131966 -381.177096 32.988 -1677.585071 -1687.693613 -1697.769525 -1558.679018 9305 gdb_9306 C(CO)N=C(C=O)N 5.15124 0.947470 0.827080 2.7775 67.22 -0.2524 -0.0699 0.1825 1322.1281 0.129140 -417.068763 -417.059835 -417.058891 -417.103017 31.335 -1495.109846 -1503.726800 -1512.617347 -1388.975484 9306 gdb_9307 CCCN=C(C)OC 3.93469 0.948490 0.802550 0.6874 78.97 -0.2416 0.0349 0.2765 1490.2865 0.186253 -366.276991 -366.266595 -366.265651 -366.313666 35.608 -1910.369574 -1922.509363 -1934.364891 -1772.891138 9307 gdb_9308 CC(=NCCO)OC 3.14657 1.207130 0.909670 2.6034 71.36 -0.2451 0.0209 0.2660 1278.5617 0.163347 -402.201889 -402.192090 -402.191146 -402.237629 33.751 -1726.909161 -1737.645840 -1748.315375 -1601.958941 9308 gdb_9309 CCCCC(=O)C#C 6.26790 0.787850 0.712080 2.7088 76.10 -0.2627 -0.0546 0.2081 1569.0655 0.150476 -347.793789 -347.784177 -347.783232 -347.829043 33.352 -1756.445382 -1766.412107 -1776.488019 -1638.439804 9309 gdb_9310 CCCCC(=O)C#N 6.28632 0.784850 0.709870 3.7555 70.75 -0.2952 -0.0840 0.2112 1545.7867 0.139890 -363.894458 -363.885156 -363.884211 -363.929494 31.545 -1671.011914 -1680.283987 -1689.766903 -1559.246913 9310 gdb_9311 CCCNC(=N)C#N 5.96639 0.841760 0.748790 3.4501 73.33 -0.2498 -0.0386 0.2112 1480.1649 0.141660 -360.064587 -360.055180 -360.054236 -360.099818 32.061 -1616.894283 -1626.099840 -1635.583383 -1504.891456 9311 gdb_9312 CCCNC(=O)C#C 5.98075 0.878110 0.821460 3.6301 73.82 -0.2547 -0.0235 0.2312 1408.5017 0.140170 -363.862524 -363.853073 -363.852129 -363.898380 32.669 -1650.973041 -1660.151616 -1669.635159 -1539.722598 9312 gdb_9313 CCCOC(=O)C#C 6.20521 0.881580 0.783170 2.0815 69.67 -0.2774 -0.0394 0.2379 1425.1823 0.127698 -383.738228 -383.729098 -383.728153 -383.773038 31.225 -1585.247121 -1593.738573 -1602.628493 -1480.077868 9313 gdb_9314 CCCOC(=O)C#N 6.19416 0.880040 0.781790 4.5681 64.42 -0.3146 -0.0674 0.2472 1401.8707 0.117176 -399.837793 -399.828970 -399.828026 -399.872478 29.397 -1499.120884 -1506.915800 -1515.213352 -1400.250565 9314 gdb_9315 CCNCC(=O)C#N 6.66322 0.830610 0.751750 3.6574 69.20 -0.2428 -0.0890 0.1539 1456.9012 0.128513 -379.930544 -379.921431 -379.920487 -379.965259 30.761 -1545.052032 -1553.553524 -1562.444072 -1439.462975 9315 gdb_9316 CCOCC(=O)C#C 6.55907 0.866180 0.776270 3.6456 70.08 -0.2653 -0.0571 0.2082 1429.9283 0.126378 -383.705188 -383.695853 -383.694908 -383.740130 31.628 -1564.514224 -1572.877036 -1581.766956 -1459.427802 9316 gdb_9317 CCOCC(=O)C#N 6.57887 0.863560 0.774450 4.1617 64.92 -0.2845 -0.0868 0.1977 1406.2859 0.115667 -399.805021 -399.795961 -399.795016 -399.839824 29.910 -1478.556159 -1486.202356 -1494.499280 -1379.759887 9317 gdb_9318 COCCC(=O)C#C 6.55012 0.828210 0.745460 1.7145 69.39 -0.2579 -0.0590 0.1989 1465.2561 0.126715 -383.705850 -383.696493 -383.695548 -383.740883 31.556 -1564.929635 -1573.278642 -1582.168562 -1459.900316 9318 gdb_9319 COCCC(=O)C#N 6.57687 0.824560 0.742850 3.6240 64.09 -0.2719 -0.0888 0.1831 1442.8761 0.116086 -399.805727 -399.796673 -399.795728 -399.840569 29.765 -1478.999180 -1486.649142 -1494.946066 -1380.227381 9319 gdb_9320 [NH3+]CC[N-]C(=O)C#N 4.93343 1.189280 1.008950 8.1474 66.24 -0.2603 -0.0319 0.2284 1115.8548 0.119422 -395.991667 -395.983619 -395.982675 -396.024645 28.516 -1434.803094 -1443.083702 -1451.381254 -1334.501427 9320 gdb_9321 C#CC(=O)CCCO 6.47681 0.786740 0.710720 4.0380 68.81 -0.2652 -0.0564 0.2088 1500.3671 0.126978 -383.713153 -383.703738 -383.702794 -383.748292 32.089 -1569.512333 -1577.824945 -1586.715492 -1464.549530 9321 gdb_9322 C(CC(=O)C#N)CO 6.49471 0.784020 0.708710 4.2829 63.53 -0.2799 -0.0860 0.1939 1476.6082 0.116376 -399.813562 -399.804462 -399.803517 -399.848465 30.278 -1483.915713 -1491.536810 -1499.833734 -1385.182192 9322 gdb_9323 C(CO)NC(=N)C#N 4.15381 1.057430 0.865190 4.3756 66.24 -0.2481 -0.0370 0.2110 1256.8987 0.118832 -395.987084 -395.978331 -395.977387 -396.021323 30.182 -1431.927220 -1439.765435 -1448.062986 -1332.416843 9323 gdb_9324 C#CC(=O)NCCO 4.07159 1.071940 0.882620 3.9498 66.69 -0.2548 -0.0212 0.2336 1249.2938 0.117021 -399.784802 -399.775809 -399.774865 -399.819495 31.095 -1465.868554 -1473.556794 -1481.854346 -1367.003256 9324 gdb_9325 C#CC(=O)OCCO 4.23045 1.091540 0.908300 1.8604 61.99 -0.2779 -0.0481 0.2297 1211.0984 0.104619 -419.659326 -419.650697 -419.649753 -419.693603 29.603 -1399.402173 -1406.430274 -1414.134830 -1307.013396 9325 gdb_9326 C(COC(=O)C#N)O 4.26262 1.083470 0.904670 3.1141 56.86 -0.2932 -0.0758 0.2174 1192.7992 0.093980 -435.757916 -435.749560 -435.748616 -435.792118 27.856 -1312.664114 -1318.974345 -1326.085904 -1226.605647 9326 gdb_9327 CCCCC(=O)C=O 7.61987 0.726180 0.673930 4.0192 69.91 -0.2474 -0.0916 0.1557 1636.0763 0.150108 -384.962446 -384.952798 -384.951854 -384.998209 32.424 -1725.603314 -1735.546822 -1745.623361 -1607.661115 9327 gdb_9328 CCCNC(=N)C=O 7.42180 0.773730 0.711460 3.9088 72.70 -0.2363 -0.0666 0.1698 1563.3536 0.152338 -381.138174 -381.128649 -381.127704 -381.173603 32.599 -1674.999106 -1685.019170 -1695.095082 -1556.487129 9328 gdb_9329 CCCNC(=O)C=O 6.64330 0.812930 0.771860 5.3688 68.51 -0.2482 -0.0711 0.1771 1471.8008 0.140022 -401.034130 -401.024744 -401.023800 -401.070025 31.609 -1621.981498 -1631.200233 -1640.683776 -1510.499504 9329 gdb_9330 CCCOC(=O)C=O 4.76226 0.944870 0.800180 2.0500 63.35 -0.2643 -0.0834 0.1809 1389.9216 0.127646 -420.913192 -420.904034 -420.903090 -420.948629 30.249 -1558.362753 -1566.836007 -1575.726555 -1453.330924 9330 gdb_9331 CCOCC(=O)C=O 5.15147 0.916120 0.789270 1.7421 63.91 -0.2536 -0.0973 0.1562 1399.5902 0.126331 -420.880868 -420.871589 -420.870644 -420.916039 30.667 -1538.079152 -1546.476478 -1555.366398 -1432.880406 9331 gdb_9332 COCCC(=O)C=O 5.07722 0.875620 0.757330 1.2675 63.16 -0.2550 -0.0974 0.1575 1435.9807 0.126649 -420.881603 -420.872287 -420.871342 -420.917066 30.542 -1538.540371 -1546.914479 -1555.804399 -1433.524858 9332 gdb_9333 C(CC(=O)C=O)CO 7.94241 0.724050 0.671770 5.0972 62.82 -0.2499 -0.0934 0.1565 1565.9473 0.126606 -420.881675 -420.872235 -420.871291 -420.917320 31.151 -1538.585552 -1546.881849 -1555.772396 -1433.684245 9333 gdb_9334 C(CO)NC(=N)C=O 5.19802 0.933110 0.810590 4.7012 65.54 -0.2343 -0.0642 0.1700 1340.8980 0.129480 -417.060971 -417.052036 -417.051092 -417.095395 30.826 -1490.220296 -1498.832857 -1507.723404 -1384.192610 9334 gdb_9335 C(CO)NC(=O)C=O 3.40343 1.190070 0.911550 2.8607 60.45 -0.2494 -0.0737 0.1757 1201.9121 0.117543 -436.965395 -436.956693 -436.955749 -436.999862 29.584 -1442.516434 -1450.386652 -1458.684204 -1343.253296 9335 gdb_9336 C(COC(=O)C=O)O 3.52934 1.207700 0.942770 1.2593 55.81 -0.2727 -0.0918 0.1809 1164.7128 0.104596 -456.834334 -456.825696 -456.824752 -456.869093 28.619 -1372.545416 -1379.567241 -1387.271797 -1280.203074 9336 gdb_9337 CCC(=O)CCCO 7.49008 0.699980 0.652970 3.7757 72.43 -0.2427 -0.0071 0.2356 1719.3704 0.173880 -386.163129 -386.152747 -386.151802 -386.200269 35.016 -1851.191083 -1862.451105 -1873.713009 -1720.742002 9337 gdb_9338 CCC(=O)CCOC 7.68889 0.733340 0.683600 1.4617 72.92 -0.2453 -0.0100 0.2353 1680.1526 0.173579 -386.156382 -386.146039 -386.145095 -386.193304 34.518 -1846.957280 -1858.241774 -1869.504306 -1716.371402 9338 gdb_9339 CCC(=O)NCCO 5.08871 0.895690 0.799630 3.6000 70.12 -0.2391 0.0389 0.2780 1449.1964 0.164253 -402.234600 -402.224743 -402.223799 -402.270849 33.868 -1747.435607 -1758.135891 -1768.805426 -1622.804790 9339 gdb_9340 CCC(=O)OCCO 5.30389 0.911710 0.816010 1.7601 65.43 -0.2726 0.0118 0.2844 1412.4566 0.151590 -422.113795 -422.104185 -422.103240 -422.149942 32.581 -1683.900321 -1693.867047 -1703.942959 -1565.943062 9340 gdb_9341 CCCCC(=O)CC 7.19162 0.702580 0.655450 2.4608 79.57 -0.2402 -0.0053 0.2349 1790.5537 0.197376 -350.243620 -350.233041 -350.232097 -350.280757 36.285 -2038.033143 -2050.947278 -2063.395802 -1894.467241 9341 gdb_9342 CCCCC(=O)CO 7.49614 0.703710 0.656270 3.0251 72.48 -0.2660 -0.0231 0.2429 1717.4960 0.174361 -386.167046 -386.157054 -386.156110 -386.203497 34.390 -1853.649036 -1865.153786 -1876.416317 -1722.767601 9342 gdb_9343 CCCCC(=O)NC 6.78636 0.726570 0.686880 3.3546 77.41 -0.2410 0.0384 0.2794 1711.3040 0.187290 -366.309320 -366.298908 -366.297964 -366.346193 35.442 -1930.656313 -1942.786062 -1954.641589 -1793.302123 9343 gdb_9344 CCCCC(=O)OC 7.57177 0.734480 0.683630 1.5808 72.73 -0.2672 0.0196 0.2868 1683.1544 0.174853 -386.187331 -386.177241 -386.176296 -386.223653 34.078 -1866.378056 -1877.821310 -1889.083214 -1735.415673 9344 gdb_9345 CCCNC(=O)CC 5.56659 0.796670 0.773410 3.3604 77.04 -0.2401 0.0376 0.2777 1592.9774 0.187334 -366.312176 -366.301848 -366.300904 -366.349604 35.457 -1932.448478 -1944.630938 -1956.486466 -1795.442556 9345 gdb_9346 CCCNC(=O)CO 6.75951 0.773820 0.735280 4.4650 70.16 -0.2419 0.0299 0.2718 1571.1617 0.163447 -402.224308 -402.214065 -402.213120 -402.261645 34.357 -1740.977285 -1751.435350 -1762.104258 -1617.029197 9346 gdb_9347 CCCNC(=O)NC 7.07655 0.774730 0.730640 3.6007 74.36 -0.2357 0.0669 0.3027 1613.0769 0.176166 -382.367050 -382.356659 -382.355715 -382.403903 35.188 -1818.278236 -1829.531982 -1840.794514 -1687.288870 9347 gdb_9348 CCCNC(=O)OC 6.33792 0.834300 0.798940 2.2456 69.75 -0.2470 0.0645 0.3115 1496.5623 0.164195 -402.249257 -402.239277 -402.238333 -402.285702 33.523 -1756.633007 -1767.256107 -1777.925642 -1632.125181 9348 gdb_9349 CCCOC(=O)CC 7.41522 0.776490 0.718460 1.8850 72.95 -0.2646 0.0217 0.2862 1632.1555 0.174663 -386.192464 -386.182350 -386.181406 -386.229117 34.197 -1869.599060 -1881.027253 -1892.289785 -1738.844382 9349 gdb_9350 CCCOC(=O)CN 7.49615 0.772880 0.715590 1.9911 69.18 -0.2445 0.0177 0.2622 1601.0586 0.164024 -402.234447 -402.224370 -402.223426 -402.271205 33.692 -1747.339599 -1757.901830 -1768.571366 -1623.028183 9350 gdb_9351 CCCOC(=O)CO 7.57886 0.775820 0.716290 3.1739 65.96 -0.2668 0.0201 0.2869 1571.1138 0.151002 -422.105532 -422.095625 -422.094681 -422.141718 32.977 -1678.715214 -1688.495570 -1698.572109 -1560.782428 9351 gdb_9352 CCCOC(=O)NC 7.62721 0.796670 0.734530 2.4093 70.25 -0.2475 0.0684 0.3159 1578.1656 0.163924 -402.251177 -402.241039 -402.240095 -402.287717 33.665 -1757.837824 -1768.361778 -1779.031313 -1633.389612 9352 gdb_9353 CCNCC(=O)OC 5.46975 0.908400 0.855590 1.5141 69.15 -0.2242 0.0151 0.2393 1409.6375 0.163927 -402.224593 -402.214763 -402.213819 -402.260391 33.261 -1741.156125 -1751.873351 -1762.542887 -1616.242301 9353 gdb_9354 CCC(=O)COCC 7.29831 0.771000 0.713490 3.3362 73.56 -0.2426 -0.0077 0.2349 1638.5780 0.173216 -386.155105 -386.144790 -386.143846 -386.192045 34.589 -1846.155951 -1857.458015 -1868.720547 -1715.581368 9354 gdb_9355 CCOCC(=O)CO 7.51963 0.768020 0.711350 4.6302 66.70 -0.2442 -0.0100 0.2342 1577.7295 0.149586 -422.067589 -422.057558 -422.056614 -422.103796 33.322 -1654.905640 -1664.608185 -1674.684724 -1536.986032 9355 gdb_9356 CCOCC(=O)NC 3.09128 1.266740 1.093090 3.2399 69.00 -0.2327 0.0382 0.2709 1179.9166 0.163950 -402.225037 -402.215242 -402.214297 -402.260740 33.461 -1741.434739 -1752.173928 -1762.842836 -1616.461301 9356 gdb_9357 CCOCC(=O)OC 7.71213 0.808810 0.745700 2.4503 66.62 -0.2608 0.0171 0.2779 1534.9037 0.150662 -422.098390 -422.088514 -422.087570 -422.134558 32.438 -1674.233545 -1684.033353 -1694.109893 -1556.289463 9357 gdb_9358 CNC(=O)CCCO 7.02464 0.723970 0.685560 4.3527 70.19 -0.2431 0.0368 0.2799 1640.4988 0.163815 -402.228711 -402.218494 -402.217549 -402.265487 34.185 -1743.740207 -1754.214587 -1764.883495 -1619.440087 9358 gdb_9359 CNC(=O)CCOC 7.52030 0.757140 0.709560 2.5996 70.66 -0.2435 0.0342 0.2778 1610.1742 0.163475 -402.222232 -402.212025 -402.211081 -402.259099 33.697 -1739.674576 -1750.155231 -1760.824767 -1615.431559 9359 gdb_9360 CNC(=O)NCCO 5.51611 0.894610 0.792530 3.8853 67.14 -0.2343 0.0655 0.2997 1430.5370 0.153093 -418.289684 -418.279763 -418.278819 -418.325703 33.547 -1633.397142 -1643.168085 -1653.244624 -1514.999371 9360 gdb_9361 CNC(=O)OCCO 5.33312 0.942260 0.843130 2.8296 62.69 -0.2564 0.0581 0.3145 1357.0122 0.140876 -438.172512 -438.162880 -438.161936 -438.208682 32.055 -1572.141596 -1581.205336 -1590.688879 -1460.576143 9361 gdb_9362 COC(=O)CCCO 7.89773 0.731830 0.681050 2.8751 65.54 -0.2662 0.0179 0.2842 1612.8018 0.151366 -422.106730 -422.096838 -422.095894 -422.143015 32.810 -1679.466970 -1689.256738 -1699.333278 -1561.596307 9362 gdb_9363 COC(=O)NCCO 5.24080 0.945460 0.844520 2.5404 62.93 -0.2463 0.0617 0.3080 1350.7915 0.140927 -438.171321 -438.161706 -438.160762 -438.207397 32.014 -1571.394233 -1580.468640 -1589.952184 -1459.769794 9363 gdb_9364 COCCC(=O)CO 7.94919 0.730830 0.680620 2.8024 66.04 -0.2470 -0.0116 0.2354 1618.7786 0.149930 -422.069670 -422.059544 -422.058600 -422.106804 33.244 -1656.211487 -1665.854417 -1675.930957 -1538.873579 9364 gdb_9365 COCCC(=O)OC 8.11940 0.768490 0.714550 0.6698 66.12 -0.2552 0.0151 0.2703 1573.9686 0.151052 -422.099801 -422.089942 -422.088998 -422.135959 32.309 -1675.118960 -1684.929436 -1695.005975 -1557.168604 9365 gdb_9366 C(COC(=O)CN)O 5.32474 0.908440 0.813200 1.0122 61.71 -0.2510 0.0081 0.2591 1382.5172 0.140987 -438.155556 -438.146022 -438.145078 -438.191539 32.071 -1561.501553 -1570.626789 -1580.110333 -1449.818756 9366 gdb_9367 C(CC(=O)CO)CO 7.66072 0.697280 0.651620 5.0421 65.63 -0.2442 -0.0086 0.2356 1655.8439 0.150256 -422.076368 -422.066272 -422.065328 -422.112923 33.728 -1660.414542 -1670.076298 -1680.152837 -1542.713306 9367 gdb_9368 C(CO)NC(=O)CO 5.32317 0.894230 0.799810 4.9414 62.78 -0.2516 0.0251 0.2767 1385.6047 0.141104 -438.158793 -438.149493 -438.148548 -438.194060 32.008 -1563.532800 -1572.804873 -1582.287789 -1451.400707 9368 gdb_9369 C(COC(=O)CO)O 5.54976 0.907990 0.815670 1.8398 58.41 -0.2752 -0.0028 0.2724 1351.0697 0.128418 -458.034662 -458.025533 -458.024589 -458.069788 30.961 -1497.910419 -1506.401243 -1515.291790 -1392.427411 9369 gdb_9370 CCCOC(=NC)C 4.51929 0.898530 0.767300 0.7639 79.11 -0.2406 0.0377 0.2783 1553.2041 0.185884 -366.279245 -366.268677 -366.267733 -366.315975 35.794 -1911.783980 -1923.815837 -1935.671365 -1774.340056 9370 gdb_9371 CC(=NC)OCCO 4.43732 0.990420 0.862410 2.2862 71.55 -0.2483 0.0287 0.2770 1368.5082 0.162821 -402.201197 -402.191094 -402.190149 -402.237535 34.176 -1726.474924 -1737.020841 -1747.689749 -1601.899955 9371 gdb_9372 CC(CCCO)C#C 5.06250 0.774940 0.697220 1.2317 77.80 -0.2586 0.0569 0.3156 1597.6632 0.174259 -348.970958 -348.960789 -348.959845 -349.006497 35.967 -1867.277904 -1878.672212 -1889.934744 -1736.080205 9372 gdb_9373 CC(CCCO)C#N 5.10646 0.774980 0.698090 3.6905 72.57 -0.2747 0.0377 0.3124 1567.7099 0.164095 -365.080055 -365.070245 -365.069301 -365.115440 33.848 -1787.133082 -1797.863486 -1808.533021 -1662.216120 9373 gdb_9374 CC(NCCO)C#N 3.56101 1.046910 0.848720 4.3779 69.59 -0.2557 0.0203 0.2760 1328.1281 0.153346 -381.118927 -381.109700 -381.108755 -381.153522 32.569 -1662.921440 -1673.128502 -1683.204414 -1543.886121 9374 gdb_9375 CC(OCCO)C#C 3.42467 1.130990 0.888330 2.2760 71.07 -0.2602 0.0311 0.2914 1290.2422 0.150637 -384.889731 -384.880181 -384.879237 -384.924827 33.850 -1679.973997 -1689.979001 -1700.055540 -1561.613250 9375 gdb_9376 CC(OCCO)C#N 2.74640 1.690720 1.157790 3.1141 65.41 -0.2615 0.0144 0.2758 1044.7043 0.140227 -400.997799 -400.988621 -400.987676 -401.032018 32.096 -1599.183469 -1608.532725 -1618.015641 -1486.649770 9376 gdb_9377 CCCCC(C)C#C 4.92337 0.776080 0.698590 0.7563 85.19 -0.2565 0.0588 0.3154 1668.2686 0.197662 -313.050976 -313.040598 -313.039654 -313.086670 37.248 -2053.823152 -2066.864044 -2079.312567 -1909.607778 9377 gdb_9378 CCCCC(C)C#N 4.96542 0.775870 0.699240 4.1737 79.92 -0.3105 0.0394 0.3499 1638.6827 0.187514 -329.160252 -329.150234 -329.149290 -329.195805 35.127 -1973.790654 -1986.168269 -1998.023797 -1835.864176 9378 gdb_9379 CCCCC(N)C#N 5.12550 0.779060 0.703350 4.8648 76.39 -0.2616 0.0249 0.2865 1608.9218 0.176515 -345.200422 -345.190539 -345.189595 -345.235729 34.727 -1850.393519 -1861.966668 -1873.229199 -1718.690048 9379 gdb_9380 CCCCC(O)C#C 5.42522 0.777610 0.708170 1.3229 78.12 -0.2638 0.0339 0.2977 1614.2712 0.174102 -348.974399 -348.964301 -348.963357 -349.009772 35.952 -1869.437162 -1880.876024 -1892.138555 -1738.135297 9380 gdb_9381 CCCCC(O)C#N 5.44239 0.776770 0.707540 3.5190 72.99 -0.3002 0.0129 0.3131 1587.1923 0.163815 -365.081091 -365.071363 -365.070419 -365.116299 33.886 -1787.783181 -1798.565041 -1809.234576 -1662.755150 9381 gdb_9382 CCCNC(C)C#N 4.90910 0.817440 0.731040 4.4692 76.93 -0.2404 0.0309 0.2713 1569.9113 0.176047 -345.195347 -345.185465 -345.184521 -345.230665 34.572 -1847.208911 -1858.782687 -1870.045218 -1715.512342 9382 gdb_9383 CCCOC(C)C#C 4.76036 0.860200 0.763210 1.2662 78.72 -0.2516 0.0413 0.2929 1533.7088 0.173350 -348.966476 -348.956277 -348.955333 -349.002579 35.712 -1864.465408 -1875.840892 -1887.103423 -1733.621624 9383 gdb_9384 CCCOC(C)C#N 4.75998 0.861250 0.765050 4.6172 73.55 -0.2763 0.0204 0.2968 1505.8674 0.163082 -365.073471 -365.063628 -365.062684 -365.109244 33.687 -1783.001563 -1793.711259 -1804.380794 -1658.328074 9384 gdb_9385 CCNCC(O)C#N 5.99053 0.834600 0.767390 5.8058 70.26 -0.2589 0.0211 0.2800 1466.6629 0.153292 -381.120729 -381.111481 -381.110537 -381.155341 32.352 -1664.052212 -1674.246095 -1684.322635 -1545.027559 9385 gdb_9386 CCOCC(C)C#C 5.34707 0.856250 0.769840 1.0076 78.70 -0.2561 0.0571 0.3131 1508.4501 0.173754 -348.971059 -348.960948 -348.960003 -349.006507 35.536 -1867.341282 -1878.771986 -1890.033890 -1736.086480 9386 gdb_9387 CCOCC(C)C#N 5.38957 0.856430 0.770900 3.9682 73.51 -0.2709 0.0369 0.3079 1479.1196 0.163523 -365.079495 -365.069729 -365.068785 -365.114809 33.468 -1786.781677 -1797.539691 -1808.209227 -1661.820162 9387 gdb_9388 CCOCC(N)C#N 5.65590 0.861170 0.777380 4.7534 69.94 -0.2613 0.0238 0.2851 1448.1299 0.152714 -381.119954 -381.110365 -381.109421 -381.155001 32.931 -1663.565892 -1673.545795 -1683.622335 -1544.814206 9388 gdb_9389 CCOCC(O)C#C 3.53120 1.036990 0.844450 1.8181 70.74 -0.2576 0.0305 0.2881 1367.6167 0.150039 -384.890027 -384.880096 -384.879152 -384.925557 34.347 -1680.159740 -1689.925663 -1700.002202 -1562.071331 9389 gdb_9390 CCOCC(O)C#N 3.29954 1.122540 0.939210 4.0177 65.36 -0.2725 0.0096 0.2821 1257.2296 0.139926 -400.994113 -400.984635 -400.983691 -401.029602 32.266 -1596.870470 -1606.031474 -1615.515018 -1485.133708 9390 gdb_9391 COCCC(C)C#C 5.08028 0.816050 0.730060 1.4799 78.58 -0.2545 0.0557 0.3102 1563.6496 0.173895 -348.962994 -348.952857 -348.951913 -348.998540 35.449 -1862.280422 -1873.694811 -1884.957342 -1731.087115 9391 gdb_9392 COCCC(C)C#N 5.12991 0.815590 0.730720 4.7794 73.33 -0.2658 0.0360 0.3018 1534.7604 0.163724 -365.071687 -365.061909 -365.060965 -365.107077 33.339 -1781.882087 -1792.632571 -1803.302106 -1656.968262 9392 gdb_9393 COCCC(N)C#N 5.46422 0.813910 0.735270 3.5889 70.03 -0.2586 0.0258 0.2844 1508.3585 0.152964 -381.115550 -381.105915 -381.104970 -381.150753 32.834 -1660.802342 -1670.753380 -1680.829292 -1542.148548 9393 gdb_9394 COCCC(O)C#C 5.60873 0.817150 0.739920 0.3963 71.41 -0.2530 0.0304 0.2834 1510.8823 0.150320 -384.886604 -384.876731 -384.875787 -384.921892 34.171 -1678.011777 -1687.814095 -1697.890634 -1559.771511 9394 gdb_9395 COCCC(O)C#N 5.63369 0.816080 0.739310 3.7689 66.33 -0.2658 0.0091 0.2749 1484.3179 0.140041 -400.992632 -400.983142 -400.982198 -401.027698 32.098 -1595.941130 -1605.094603 -1614.578147 -1483.938931 9395 gdb_9396 NC(CCCO)C#N 5.27635 0.778290 0.702280 4.6423 69.09 -0.2630 0.0238 0.2868 1538.0907 0.153103 -381.120277 -381.110612 -381.109668 -381.155395 33.443 -1663.768577 -1673.700790 -1683.777329 -1545.061445 9396 gdb_9397 OCCCC(O)C#C 5.58237 0.775860 0.706540 2.6366 70.75 -0.2646 0.0325 0.2970 1545.1008 0.150644 -384.894075 -384.884171 -384.883227 -384.929352 34.688 -1682.699896 -1692.482762 -1702.559301 -1564.452728 9397 gdb_9398 OCCCC(O)C#N 5.59981 0.775430 0.706140 3.6196 65.66 -0.2752 0.0113 0.2865 1517.4927 0.140351 -401.000553 -400.991022 -400.990078 -401.035650 32.619 -1600.911628 -1610.039374 -1619.522918 -1488.928882 9398 gdb_9399 CC(CCCO)C=O 4.71628 0.752540 0.682310 2.8374 72.82 -0.2460 -0.0191 0.2269 1622.4382 0.174089 -386.148748 -386.138482 -386.137538 -386.185307 34.845 -1842.166876 -1853.499689 -1864.762220 -1711.353212 9399 gdb_9400 CC(OCCO)C=O 4.24488 0.979290 0.827090 2.0866 65.61 -0.2614 -0.0344 0.2271 1351.3997 0.150341 -422.071196 -422.061572 -422.060628 -422.106763 32.885 -1657.169065 -1667.127006 -1677.203545 -1538.847851 9400 gdb_9401 CCCCC(C)C=O 4.58035 0.754780 0.684510 2.8303 80.19 -0.2441 -0.0173 0.2267 1693.4136 0.197533 -350.228897 -350.218428 -350.217484 -350.265575 36.114 -2028.794328 -2041.777489 -2054.226013 -1884.940400 9401 gdb_9402 CCCCC(O)C=O 6.35697 0.739420 0.695380 2.2294 73.42 -0.2721 -0.0363 0.2358 1635.7153 0.174455 -386.159165 -386.149402 -386.148458 -386.194476 34.192 -1848.703637 -1860.352087 -1871.614618 -1717.106842 9402 gdb_9403 CCCCN(C)C=O 5.16351 0.771900 0.731560 3.9777 77.56 -0.2386 0.0335 0.2721 1612.0582 0.187483 -366.297340 -366.287264 -366.286320 -366.333352 34.609 -1923.138755 -1935.479347 -1947.334875 -1785.244280 9403 gdb_9404 CCCOC(C)C=O 5.86379 0.788350 0.722960 2.8999 73.00 -0.2529 -0.0261 0.2267 1585.7926 0.173200 -386.148934 -386.138739 -386.137795 -386.185145 34.625 -1842.283593 -1853.660958 -1864.923490 -1711.251556 9404 gdb_9405 CCOCC(C)C=O 4.39509 0.907460 0.788290 1.8012 73.14 -0.2522 -0.0218 0.2303 1472.0668 0.173655 -386.149829 -386.139763 -386.138818 -386.185644 34.297 -1842.845213 -1854.303528 -1865.565432 -1711.564683 9405 gdb_9406 CCOCC(O)C=O 4.81424 0.931690 0.820530 2.6655 65.69 -0.2603 -0.0357 0.2246 1386.7689 0.150764 -422.074111 -422.064656 -422.063712 -422.109556 32.482 -1658.998254 -1669.062243 -1679.138783 -1540.600483 9406 gdb_9407 CN(CCCO)C=O 5.36838 0.768600 0.728510 4.6006 70.37 -0.2409 0.0321 0.2729 1544.6220 0.163992 -402.216428 -402.206547 -402.205602 -402.252363 33.347 -1736.032514 -1746.717737 -1757.386645 -1611.204659 9407 gdb_9408 COCCC(C)C=O 4.80324 0.787280 0.712480 3.1537 73.53 -0.2476 -0.0203 0.2272 1591.7290 0.173709 -386.141080 -386.130818 -386.129874 -386.177792 34.344 -1837.355137 -1848.690460 -1859.952991 -1706.637482 9408 gdb_9409 COCCC(O)C=O 6.70143 0.773490 0.724900 1.9309 66.75 -0.2565 -0.0393 0.2172 1531.4243 0.150700 -422.071549 -422.062034 -422.061090 -422.106682 32.405 -1657.390576 -1667.416915 -1677.493454 -1538.797023 9409 gdb_9410 CN(CCOC)C=O 3.21035 1.183080 1.014210 4.5709 70.25 -0.2367 0.0363 0.2731 1230.0360 0.163730 -402.209971 -402.200249 -402.199305 -402.245678 32.736 -1731.980688 -1742.765685 -1753.435221 -1607.009761 9410 gdb_9411 OCCCC(O)C=O 6.59471 0.736050 0.692680 2.9785 66.02 -0.2674 -0.0382 0.2292 1566.3752 0.151015 -422.078619 -422.069064 -422.068120 -422.113786 32.921 -1661.827065 -1671.828303 -1681.904843 -1543.254847 9411 gdb_9412 CC(CO)CCCO 5.83791 0.680280 0.638300 2.6318 75.34 -0.2622 0.0769 0.3391 1754.1957 0.197979 -387.335260 -387.324546 -387.323601 -387.371631 37.297 -1958.862215 -1971.691009 -1984.138905 -1814.559618 9412 gdb_9413 CC(CO)OCCO 3.30219 1.058400 0.996770 2.3461 68.18 -0.2606 0.0638 0.3244 1278.9346 0.175094 -423.261386 -423.251513 -423.250569 -423.296961 34.869 -1776.172382 -1787.751178 -1799.013710 -1644.485226 9413 gdb_9414 CCC(C)CCCO 5.53372 0.680350 0.637750 1.3466 82.54 -0.2614 0.0813 0.3427 1826.2090 0.221455 -351.413174 -351.402237 -351.401293 -351.449833 38.544 -2144.087184 -2158.553776 -2172.188292 -1986.850371 9414 gdb_9415 CCC(C)CCOC 5.60517 0.713270 0.666100 0.9714 83.28 -0.2493 0.0828 0.3320 1788.4206 0.221134 -351.405818 -351.394926 -351.393981 -351.442446 38.018 -2139.471228 -2153.966058 -2167.599946 -1982.214962 9415 gdb_9416 CCC(C)OCCO 2.70523 1.223270 0.897130 2.2701 75.62 -0.2585 0.0732 0.3317 1350.0523 0.197760 -387.339731 -387.329286 -387.328342 -387.376496 36.683 -1961.667808 -1974.665401 -1987.113925 -1817.612449 9416 gdb_9417 CCC(O)CCCO 6.28659 0.686480 0.648150 2.7163 75.55 -0.2605 0.0706 0.3311 1766.2465 0.197911 -387.341528 -387.330912 -387.329967 -387.377618 37.316 -1962.795441 -1975.685731 -1988.133627 -1818.316514 9417 gdb_9418 CCC(O)CCOC 6.40451 0.719280 0.677120 0.4214 76.19 -0.2484 0.0702 0.3186 1728.4387 0.197619 -387.334657 -387.324083 -387.323139 -387.370710 36.794 -1958.483827 -1971.400472 -1983.848996 -1813.981682 9418 gdb_9419 CCCCC(C)CC 5.36778 0.682480 0.640090 0.0608 89.83 -0.2945 0.0855 0.3799 1899.8713 0.244870 -315.493050 -315.481905 -315.480961 -315.529855 39.816 -2330.543326 -2346.657129 -2361.477637 -2160.283191 9419 gdb_9420 CCCCC(C)CO 5.65526 0.682690 0.640850 1.3384 82.60 -0.2624 0.0787 0.3410 1827.3067 0.221402 -351.415262 -351.404340 -351.403396 -351.451798 38.567 -2145.397423 -2159.873428 -2173.507943 -1988.083426 9420 gdb_9421 CCCCC(C)OC 3.76117 0.837740 0.719550 1.0314 83.09 -0.2475 0.0865 0.3340 1682.3476 0.220940 -351.411601 -351.400711 -351.399767 -351.448161 38.209 -2143.100112 -2157.596198 -2171.230713 -1985.801176 9421 gdb_9422 CCCCC(O)CC 6.07690 0.689250 0.650710 1.4057 82.79 -0.2607 0.0722 0.3330 1838.2787 0.221361 -351.421731 -351.410913 -351.409969 -351.457958 38.577 -2149.456778 -2163.998044 -2177.632560 -1991.948882 9422 gdb_9423 CCCCC(O)CO 6.38832 0.688870 0.649910 2.4036 75.31 -0.2550 0.0620 0.3171 1767.6111 0.198638 -387.345107 -387.334858 -387.333914 -387.380763 36.631 -1965.041296 -1978.161882 -1990.610405 -1820.290030 9423 gdb_9424 CCCOC(C)CC 3.29253 0.935760 0.773720 0.8826 83.09 -0.2460 0.0879 0.3338 1592.9635 0.220823 -351.416749 -351.405870 -351.404926 -351.453380 38.319 -2146.330529 -2160.833517 -2174.468032 -1989.076146 9424 gdb_9425 CCCOC(C)CO 4.13242 0.876280 0.791580 2.2660 75.76 -0.2527 0.0820 0.3347 1535.6074 0.197980 -387.339518 -387.329095 -387.328151 -387.375745 36.549 -1961.534148 -1974.545547 -1986.994071 -1817.141190 9425 gdb_9426 CCOCC(C)CC 5.66694 0.754120 0.704600 0.8886 83.46 -0.2486 0.0866 0.3352 1723.9796 0.220987 -351.413403 -351.402553 -351.401608 -351.449853 38.112 -2144.230883 -2158.752069 -2172.385957 -1986.862921 9426 gdb_9427 CCOCC(C)CO 5.87290 0.755090 0.706100 2.1726 76.27 -0.2495 0.0763 0.3259 1654.8676 0.197417 -387.334319 -387.323633 -387.322689 -387.370634 36.907 -1958.271729 -1971.118093 -1983.566617 -1813.933991 9427 gdb_9428 CCOCC(C)OC 5.73086 0.789560 0.734310 0.2702 76.74 -0.2485 0.0896 0.3381 1627.5292 0.196931 -387.328870 -387.318164 -387.317220 -387.365469 36.580 -1954.852432 -1967.686246 -1980.134770 -1810.692907 9428 gdb_9429 CCOCC(O)CC 3.83903 0.880000 0.751620 1.8058 76.10 -0.2547 0.0735 0.3283 1582.1776 0.197402 -387.339204 -387.328603 -387.327659 -387.375423 36.962 -1961.337110 -1974.236813 -1986.685336 -1816.939132 9429 gdb_9430 CCOCC(O)CO 6.68650 0.772550 0.721490 3.2363 69.04 -0.2577 0.0739 0.3317 1583.9745 0.174869 -423.265024 -423.255015 -423.254071 -423.300549 34.966 -1778.455260 -1789.948715 -1801.211246 -1646.736728 9430 gdb_9431 COC(C)CCCO 3.84072 0.835910 0.718470 1.3809 75.88 -0.2484 0.0819 0.3303 1613.3507 0.197517 -387.331523 -387.320848 -387.319903 -387.367909 36.941 -1956.517214 -1969.370481 -1981.818377 -1812.224029 9431 gdb_9432 COCCC(C)CO 5.92060 0.713290 0.667100 0.3832 76.07 -0.2502 0.0765 0.3267 1716.7557 0.197673 -387.328088 -387.317423 -387.316479 -387.364385 36.772 -1954.361720 -1967.221262 -1979.669786 -1810.012687 9432 gdb_9433 COCCC(C)OC 3.97457 0.873590 0.748390 1.5831 76.49 -0.2440 0.0835 0.3275 1581.1855 0.197189 -387.324327 -387.313678 -387.312734 -387.360732 36.425 -1952.001659 -1964.871241 -1977.319765 -1807.720397 9433 gdb_9434 COCCC(O)CO 6.75264 0.718610 0.676540 2.0855 68.81 -0.2549 0.0601 0.3150 1658.6386 0.174851 -423.257814 -423.247795 -423.246851 -423.293353 34.864 -1773.930920 -1785.418100 -1796.680631 -1642.221173 9434 gdb_9435 OCCCC(O)CO 6.61925 0.686080 0.647200 3.2654 68.12 -0.2567 0.0605 0.3173 1695.6290 0.175160 -423.264801 -423.254747 -423.253803 -423.300335 35.378 -1778.315325 -1789.780542 -1801.043074 -1646.602441 9435 gdb_9436 CC1(CCC1=O)C#C 2.67642 1.756070 1.726420 2.5077 71.38 -0.2374 -0.0274 0.2099 894.1166 0.127688 -346.581645 -346.573217 -346.572273 -346.614656 30.821 -1623.665732 -1632.598323 -1641.488870 -1517.623614 9436 gdb_9437 CC1(CCC1=O)C#N 2.70648 1.770050 1.724760 4.4071 66.14 -0.2638 -0.0478 0.2160 872.1758 0.117447 -362.688278 -362.680217 -362.679273 -362.721135 28.682 -1541.974728 -1550.248434 -1558.545986 -1442.213347 9437 gdb_9438 CC1(CNC1=O)C#C 2.84296 1.781280 1.663500 3.5279 68.16 -0.2434 0.0220 0.2654 875.4331 0.117317 -362.651403 -362.643203 -362.642258 -362.683802 29.913 -1518.835334 -1527.021816 -1535.318740 -1418.786554 9438 gdb_9439 CC1(CNC1=O)C#N 2.85621 1.790440 1.684710 5.4603 62.96 -0.2706 0.0011 0.2716 851.4939 0.107078 -378.757527 -378.749689 -378.748745 -378.789736 27.799 -1436.824928 -1444.349388 -1452.053943 -1343.034295 9439 gdb_9440 CC1(COC1=N)C#C 2.90546 1.765850 1.663380 2.3103 68.11 -0.2664 0.0151 0.2815 876.2656 0.117301 -362.625750 -362.617777 -362.616833 -362.657910 29.362 -1502.737845 -1511.066772 -1519.364324 -1402.539091 9440 gdb_9441 CC1(COC1=N)C#N 2.91095 1.782060 1.685690 4.1626 63.05 -0.2880 -0.0058 0.2822 851.5036 0.106975 -378.731102 -378.723471 -378.722527 -378.763101 27.311 -1420.243002 -1427.897357 -1435.601913 -1326.320593 9441 gdb_9442 CC1(COC1=O)C#C 2.92377 1.772040 1.668650 3.7505 63.34 -0.2655 -0.0022 0.2633 858.8740 0.105378 -382.530408 -382.522583 -382.521638 -382.562496 28.297 -1455.180821 -1462.714066 -1470.417994 -1361.674450 9442 gdb_9443 CC1(COC1=O)C#N 2.94213 1.780370 1.686440 4.4820 58.37 -0.2968 -0.0240 0.2728 835.4787 0.095054 -398.634375 -398.626907 -398.625962 -398.666268 26.247 -1371.816878 -1378.684964 -1385.795896 -1284.565516 9443 gdb_9444 CC1(NCC1=O)C#C 2.72758 1.778500 1.745670 2.2575 68.24 -0.2425 -0.0336 0.2089 871.0353 0.116444 -362.620541 -362.612335 -362.611391 -362.652995 30.009 -1499.469151 -1507.651868 -1515.949420 -1399.454884 9444 gdb_9445 CC1(NCC1=O)C#N 2.74705 1.788150 1.762470 3.2520 63.04 -0.2684 -0.0542 0.2142 848.0490 0.106056 -378.725642 -378.717774 -378.716830 -378.757929 27.988 -1416.816803 -1424.322438 -1432.026994 -1323.075116 9445 gdb_9446 CC1(OCC1=O)C#C 2.80732 1.813850 1.698480 0.7916 64.68 -0.2538 -0.0400 0.2138 857.5205 0.103561 -382.499376 -382.491272 -382.490328 -382.531854 29.138 -1435.707962 -1443.066132 -1450.770688 -1342.446319 9446 gdb_9447 CC1(OCC1=O)C#N 2.82301 1.820690 1.717790 3.6478 59.47 -0.2828 -0.0615 0.2213 834.7123 0.093181 -398.602885 -398.595124 -398.594180 -398.635172 27.135 -1352.056619 -1358.740845 -1365.852405 -1265.052496 9447 gdb_9448 NC1(CNC1=N)C#N 2.85006 1.804720 1.731650 5.6395 64.07 -0.2530 -0.0011 0.2519 841.8208 0.108050 -374.891639 -374.883782 -374.882838 -374.923725 28.431 -1360.106305 -1367.618215 -1375.322770 -1265.878298 9448 gdb_9449 NC1(CNC1=O)C#C 2.85767 1.804210 1.681320 2.5517 64.67 -0.2299 0.0110 0.2410 852.1563 0.106300 -378.692829 -378.684683 -378.683739 -378.725231 29.531 -1396.226350 -1403.557538 -1411.262093 -1302.556827 9449 gdb_9450 NC1(COC1=N)C#C 2.91457 1.788890 1.690690 1.1578 64.69 -0.2532 0.0035 0.2567 851.9398 0.106289 -378.667638 -378.659730 -378.658786 -378.699783 28.975 -1380.418771 -1387.899306 -1395.603861 -1286.587978 9450 gdb_9451 NC1(COC1=N)C#N 2.92863 1.805650 1.707210 3.9262 59.69 -0.2751 -0.0183 0.2567 828.1418 0.095886 -394.771609 -394.764052 -394.763108 -394.803559 26.969 -1297.057338 -1303.868948 -1310.980508 -1209.481554 9451 gdb_9452 NC1(COC1=O)C#C 2.93109 1.799640 1.687960 2.6800 59.97 -0.2507 -0.0128 0.2379 835.2427 0.094382 -398.571638 -398.563907 -398.562963 -398.603673 27.899 -1332.448846 -1339.151897 -1346.263456 -1245.286590 9452 gdb_9453 NC1(COC1=O)C#N 2.95465 1.806990 1.702630 3.8690 55.05 -0.2742 -0.0355 0.2388 812.7986 0.083930 -414.674200 -414.666794 -414.665850 -414.706065 25.941 -1248.203252 -1254.221064 -1260.739627 -1167.311695 9453 gdb_9454 OC1(CCC1=O)C#C 2.76953 1.776780 1.733890 1.9704 64.35 -0.2377 -0.0374 0.2003 854.3078 0.104011 -382.503458 -382.495297 -382.494352 -382.536069 29.576 -1438.269453 -1445.591856 -1453.295784 -1345.091269 9454 gdb_9455 OC1(CCC1=O)C#N 2.80476 1.795900 1.739470 3.2816 59.10 -0.2662 -0.0601 0.2061 830.5668 0.093526 -398.607824 -398.599970 -398.599026 -398.640428 27.575 -1355.155886 -1361.781754 -1368.893313 -1268.350684 9455 gdb_9456 OC1(CNC1=N)C#C 2.92514 1.802630 1.691060 2.4380 65.57 -0.2419 0.0115 0.2534 849.5562 0.105695 -378.666226 -378.658194 -378.657250 -378.698386 29.606 -1379.532728 -1386.935452 -1394.640008 -1285.711348 9456 gdb_9457 OC1(CNC1=N)C#N 2.93586 1.820970 1.714530 5.3542 60.48 -0.2608 -0.0093 0.2515 824.4035 0.095346 -394.771352 -394.763702 -394.762758 -394.803276 27.553 -1296.896068 -1303.649320 -1310.760879 -1209.303969 9457 gdb_9458 OC1(CNC1=O)C#C 2.93785 1.810490 1.666450 2.5121 61.09 -0.2446 0.0026 0.2472 836.6104 0.093604 -398.572233 -398.564276 -398.563332 -398.604468 28.651 -1332.822213 -1339.383448 -1346.495007 -1245.785460 9458 gdb_9459 OC1(COC1=N)C#C 2.99480 1.804010 1.668040 1.3948 61.14 -0.2723 -0.0054 0.2669 836.4222 0.093542 -398.546925 -398.539182 -398.538238 -398.578960 28.125 -1316.941216 -1323.636737 -1330.748296 -1229.778961 9459 gdb_9460 OC1(COC1=N)C#N 3.00526 1.816000 1.693790 3.0663 56.17 -0.2958 -0.0280 0.2678 811.8612 0.083088 -414.649984 -414.642585 -414.641640 -414.681834 26.150 -1233.007494 -1239.029698 -1245.547634 -1152.106524 9460 gdb_9461 OC1(COC1=O)C#C 3.00848 1.808620 1.667510 3.2860 56.47 -0.2664 -0.0212 0.2452 820.5781 0.081555 -418.450148 -418.442539 -418.441595 -418.482133 27.099 -1268.483716 -1274.374770 -1280.893334 -1188.027649 9461 gdb_9462 OC1(COC1=O)C#N 3.03408 1.812960 1.685220 2.9200 51.59 -0.2951 -0.0452 0.2499 797.8837 0.071100 -434.551438 -434.544189 -434.543245 -434.583202 25.118 -1183.439931 -1188.667708 -1194.593276 -1109.222559 9462 gdb_9463 CC1(CCC1=O)C=O 2.60713 1.908130 1.693960 2.2023 66.31 -0.2476 -0.0505 0.1971 872.2159 0.127885 -383.763410 -383.755101 -383.754156 -383.796431 29.481 -1601.049053 -1610.055690 -1618.945610 -1494.757186 9463 gdb_9464 CC1(CNC1=O)C=O 2.72964 1.807850 1.730740 3.2040 62.72 -0.2518 -0.0369 0.2150 857.6110 0.117398 -399.831801 -399.823597 -399.822652 -399.864678 28.701 -1495.360850 -1503.544194 -1511.841118 -1395.355995 9464 gdb_9465 CC1(COC1=N)C=O 2.79510 1.801310 1.715670 2.3524 62.86 -0.2642 -0.0414 0.2228 859.5138 0.117382 -399.806723 -399.798749 -399.797805 -399.839372 28.151 -1479.624179 -1487.951851 -1496.249402 -1379.476253 9465 gdb_9466 CC1(COC1=O)C=O 2.81600 1.806320 1.713490 3.5407 58.17 -0.2708 -0.0525 0.2182 843.0657 0.105407 -419.710333 -419.702502 -419.701558 -419.742900 27.115 -1431.409525 -1438.938378 -1446.642933 -1337.947707 9466 gdb_9467 CC1(NCC1=O)C=O 2.71034 1.884170 1.716200 0.9411 62.99 -0.2518 -0.0589 0.1929 851.8872 0.116750 -399.803541 -399.795471 -399.794526 -399.836152 28.581 -1477.627445 -1485.894876 -1494.191800 -1377.455674 9467 gdb_9468 CC1(OCC1=O)C=O 2.94247 1.823010 1.600600 2.6361 59.60 -0.2577 -0.0646 0.1930 854.5709 0.103481 -419.679555 -419.671461 -419.670517 -419.712400 28.052 -1412.096053 -1419.459871 -1427.164426 -1318.808682 9468 gdb_9469 OC1(CCC1=O)C=O 3.14004 1.738990 1.567080 3.5949 60.21 -0.2480 -0.0608 0.1872 859.6294 0.104742 -419.687744 -419.680128 -419.679184 -419.719822 27.694 -1417.234724 -1424.898491 -1432.603047 -1323.466054 9469 gdb_9470 OC1(CNC1=N)C=O 3.21549 1.767420 1.579180 4.3274 60.90 -0.2498 -0.0447 0.2051 850.1613 0.106358 -415.850581 -415.843014 -415.842069 -415.882429 27.781 -1358.541297 -1366.235185 -1373.939113 -1264.268110 9470 gdb_9471 OC1(CNC1=O)C=O 3.25995 1.753100 1.565260 4.3324 56.68 -0.2542 -0.0526 0.2016 837.2513 0.094379 -435.756960 -435.749508 -435.748564 -435.788835 26.748 -1312.064216 -1318.941714 -1326.053274 -1224.545535 9471 gdb_9472 OC1(COC1=N)C=O 3.32332 1.747770 1.572460 2.7370 56.47 -0.2777 -0.0580 0.2197 836.0531 0.094142 -435.731087 -435.723769 -435.722825 -435.762882 26.367 -1295.828675 -1302.790260 -1309.901820 -1208.259794 9472 gdb_9473 OC1(COC1=O)C=O 3.36339 1.737840 1.574600 3.3609 51.93 -0.2787 -0.0694 0.2093 820.5579 0.082255 -455.634308 -455.627177 -455.626233 -455.665966 25.266 -1247.369920 -1253.560297 -1260.078860 -1166.452635 9473 gdb_9474 CC1(CCC1O)C#C 2.87438 1.659680 1.505600 1.7183 73.86 -0.2437 0.0505 0.2941 953.6573 0.151875 -347.761754 -347.753144 -347.752200 -347.794182 32.958 -1736.343131 -1746.938620 -1757.015160 -1616.564213 9474 gdb_9475 CC1(CCC1O)C#N 2.87766 1.675470 1.520370 4.8579 68.47 -0.2755 0.0307 0.3062 928.1148 0.141737 -363.870275 -363.862035 -363.861091 -363.902528 30.784 -1655.836864 -1665.775351 -1675.258895 -1542.325506 9475 gdb_9476 CC1(NCC1N)C#N 3.02543 1.741020 1.532970 3.8128 68.82 -0.2499 0.0249 0.2748 911.9977 0.142848 -360.028316 -360.019904 -360.018960 -360.060909 30.996 -1594.133904 -1603.963832 -1613.447376 -1480.475709 9476 gdb_9477 CC1(NCC1O)C#N 3.08574 1.753490 1.533200 3.1415 65.21 -0.2581 0.0187 0.2768 889.8453 0.130296 -379.908957 -379.900792 -379.899848 -379.941344 29.984 -1531.505996 -1540.602366 -1549.492913 -1424.456098 9477 gdb_9478 CC1(OCC1N)C#N 2.96238 1.686970 1.572310 5.2453 65.11 -0.2585 0.0089 0.2673 905.0168 0.129843 -379.908068 -379.899643 -379.898699 -379.940973 30.330 -1530.948140 -1539.881358 -1548.771906 -1424.223292 9478 gdb_9479 CC1(OCC1O)C#C 3.06311 1.660800 1.557370 2.3499 66.86 -0.2495 0.0244 0.2739 909.2255 0.127608 -383.682148 -383.673623 -383.672679 -383.715115 31.325 -1550.056417 -1558.927511 -1567.818059 -1443.730664 9479 gdb_9480 CC1(OCC1O)C#N 3.06976 1.679400 1.573160 3.7053 61.66 -0.2762 0.0046 0.2808 883.6961 0.117255 -399.788560 -399.780359 -399.779415 -399.821392 29.297 -1468.226733 -1476.411960 -1484.709512 -1368.193641 9480 gdb_9481 CC1CCC1(C)C#C 2.77820 1.652940 1.487320 0.7034 81.04 -0.2505 0.0530 0.3035 1000.0329 0.175335 -311.835494 -311.826598 -311.825653 -311.868160 34.215 -1918.948877 -1931.142632 -1942.404536 -1786.204369 9481 gdb_9482 CC1CCC1(C)C#N 2.77874 1.668900 1.502520 4.1364 75.53 -0.2970 0.0336 0.3305 974.2332 0.165246 -327.944769 -327.936251 -327.935307 -327.977250 32.028 -1838.915752 -1850.457525 -1861.127061 -1712.432528 9482 gdb_9483 CC1CCC1(N)C#N 2.85800 1.686880 1.505500 4.4750 72.19 -0.2556 0.0284 0.2840 951.4420 0.154040 -343.985744 -343.977260 -343.976315 -344.018271 31.726 -1716.023762 -1726.697690 -1736.773602 -1595.946777 9483 gdb_9484 CC1CCC1(O)C#C 2.94646 1.691320 1.484810 1.0306 74.23 -0.2545 0.0366 0.2910 957.6928 0.151450 -347.761430 -347.752705 -347.751761 -347.794084 33.079 -1736.139818 -1746.663144 -1756.739683 -1616.502717 9484 gdb_9485 CC1CCC1(O)C#N 2.94147 1.707730 1.499250 3.4074 68.88 -0.2899 0.0172 0.3072 932.5554 0.141208 -363.868480 -363.860132 -363.859188 -363.900939 30.965 -1654.710485 -1664.581202 -1674.064745 -1541.328394 9485 gdb_9486 CC1CNC1(C)C#N 3.01034 1.719180 1.514790 3.1608 72.10 -0.2483 0.0252 0.2735 939.0878 0.153795 -343.984264 -343.975825 -343.974881 -344.016743 31.336 -1715.095049 -1725.797215 -1735.873754 -1594.987943 9486 gdb_9487 CC1COC1(C)C#C 2.92856 1.649210 1.542930 1.9303 73.71 -0.2489 0.0278 0.2767 957.2722 0.151143 -347.756837 -347.748035 -347.747091 -347.790028 32.596 -1733.257669 -1743.732677 -1753.809216 -1613.957541 9487 gdb_9488 CC1COC1(C)C#N 2.96524 1.666160 1.558600 4.4331 68.31 -0.2742 0.0096 0.2838 930.5266 0.140920 -363.863597 -363.855122 -363.854178 -363.896918 30.504 -1651.646359 -1661.437382 -1670.920925 -1538.805180 9488 gdb_9489 CC1NCC1(N)C#N 2.96804 1.685110 1.520890 3.7435 68.98 -0.2473 0.0253 0.2726 927.0374 0.142899 -360.026896 -360.018595 -360.017651 -360.059276 30.795 -1593.242841 -1603.142423 -1612.625966 -1479.450986 9489 gdb_9490 CC1NCC1(O)C#N 3.04443 1.691110 1.519290 2.5459 65.62 -0.2431 0.0121 0.2552 910.7500 0.129780 -379.906384 -379.898111 -379.897166 -379.938832 30.240 -1529.891415 -1538.920014 -1547.809934 -1422.879795 9490 gdb_9491 CC1OCC1(C)C#C 2.97942 1.616810 1.514020 1.2610 73.73 -0.2491 0.0431 0.2921 961.0215 0.151372 -347.757792 -347.749087 -347.748143 -347.790559 32.495 -1733.856940 -1744.392816 -1754.469356 -1614.290748 9491 gdb_9492 CC1OCC1(C)C#N 2.98125 1.633190 1.527660 3.0281 68.50 -0.2671 0.0222 0.2893 935.4931 0.141150 -363.865237 -363.856883 -363.855939 -363.897847 30.386 -1652.675473 -1662.542425 -1672.025968 -1539.388136 9492 gdb_9493 CC1OCC1(N)C#N 3.07247 1.656020 1.526530 3.1731 65.15 -0.2649 0.0175 0.2824 912.4814 0.129948 -379.906551 -379.898217 -379.897273 -379.939352 30.076 -1529.996209 -1538.986530 -1547.877078 -1423.206100 9493 gdb_9494 CC1OCC1(O)C#C 3.17072 1.655260 1.509310 2.2391 66.98 -0.2509 0.0225 0.2734 918.9390 0.127307 -383.682341 -383.673662 -383.672718 -383.715583 31.444 -1550.177526 -1558.951984 -1567.842532 -1444.024338 9494 gdb_9495 CC1OCC1(O)C#N 3.16756 1.670460 1.522210 2.1603 61.90 -0.2705 0.0021 0.2726 894.3719 0.117050 -399.787092 -399.778857 -399.777913 -399.819888 29.339 -1467.305550 -1475.469442 -1483.766993 -1367.249867 9495 gdb_9496 CN1CCC1(C)C#N 2.45322 1.979820 1.748950 3.2519 72.43 -0.2340 0.0260 0.2600 899.0723 0.153117 -343.980773 -343.972235 -343.971291 -344.013318 31.296 -1712.904415 -1723.544457 -1733.620997 -1592.838725 9496 gdb_9497 NC1(CCC1O)C#N 2.92389 1.702600 1.535510 5.0997 65.09 -0.2566 0.0183 0.2749 903.1207 0.130507 -379.911629 -379.903475 -379.902531 -379.943822 30.499 -1533.182700 -1542.285973 -1551.176520 -1426.011065 9497 gdb_9498 NC1CCC1(N)C#N 2.86866 1.712100 1.533310 5.9388 68.60 -0.2425 0.0306 0.2731 921.8371 0.143181 -360.031826 -360.023356 -360.022412 -360.064452 31.406 -1596.336460 -1606.129993 -1615.613537 -1482.698973 9498 gdb_9499 NC1CCC1(O)C#N 3.01539 1.706940 1.508380 2.8935 65.95 -0.2461 0.0145 0.2606 906.5949 0.130652 -379.915896 -379.907779 -379.906835 -379.948058 30.395 -1535.860280 -1544.986771 -1553.877319 -1428.669193 9499 gdb_9500 OC1CCC1(O)C#C 3.04988 1.708720 1.515360 1.0653 67.09 -0.2477 0.0241 0.2718 907.2232 0.128352 -383.689716 -383.681419 -383.680475 -383.722096 31.384 -1554.805405 -1563.819571 -1572.710119 -1448.111304 9500 gdb_9501 OC1CCC1(O)C#N 3.07069 1.726390 1.518390 4.0028 61.82 -0.2755 0.0069 0.2825 883.6186 0.117949 -399.794933 -399.786987 -399.786042 -399.826954 29.509 -1472.225848 -1480.571090 -1488.868014 -1371.683846 9501 gdb_9502 CC1(CCC1O)C=O 2.85420 1.673640 1.522610 2.6441 68.41 -0.2427 -0.0196 0.2231 938.9454 0.151438 -384.940037 -384.931179 -384.930234 -384.973485 31.934 -1711.541465 -1721.980705 -1732.056617 -1592.146583 9502 gdb_9503 CC1(NCC1O)C=O 2.69499 1.823810 1.672220 1.0214 65.46 -0.2281 -0.0287 0.1994 887.7671 0.139923 -400.977996 -400.969276 -400.968332 -401.011316 31.263 -1586.756908 -1596.393564 -1605.877107 -1473.659078 9503 gdb_9504 CC1(OCC1O)C=O 2.79055 1.774850 1.614910 1.0519 60.91 -0.2455 -0.0330 0.2125 885.2220 0.127419 -420.862358 -420.853711 -420.852767 -420.896388 30.242 -1526.463961 -1535.257872 -1544.148419 -1420.549227 9504 gdb_9505 CC1CCC1(C)C=O 2.74197 1.636830 1.514860 2.6792 75.39 -0.2434 -0.0190 0.2244 990.1195 0.175235 -349.014257 -349.005309 -349.004365 -349.047662 32.973 -1894.448416 -1906.608913 -1917.871444 -1761.911613 9505 gdb_9506 CC1CCC1(O)C=O 2.64733 1.710470 1.636370 2.8508 68.13 -0.2494 -0.0293 0.2201 932.5378 0.151076 -384.940778 -384.931879 -384.930934 -384.974387 32.093 -1712.006449 -1722.419961 -1732.495873 -1592.712596 9506 gdb_9507 CC1COC1(C)C=O 2.99277 1.740750 1.522610 3.6691 68.22 -0.2385 -0.0237 0.2148 935.4125 0.151064 -384.934282 -384.925490 -384.924546 -384.967879 31.383 -1707.930151 -1718.410806 -1728.487346 -1588.628767 9507 gdb_9508 CC1OCC1(C)C=O 2.98028 1.682750 1.478340 3.0906 68.24 -0.2521 -0.0287 0.2234 949.6621 0.151201 -384.935361 -384.926526 -384.925582 -384.969401 31.291 -1708.607233 -1719.060905 -1729.137445 -1589.583836 9508 gdb_9509 CC1OCC1(O)C=O 2.82971 1.754400 1.615100 2.5295 61.05 -0.2579 -0.0403 0.2176 890.5905 0.127346 -420.861807 -420.853205 -420.852260 -420.895500 30.228 -1526.118203 -1534.940352 -1543.830272 -1419.991999 9509 gdb_9510 CN1CCC1(C)C=O 2.32679 1.962270 1.839610 1.7634 72.52 -0.2121 -0.0300 0.1821 907.6173 0.163197 -365.048723 -365.039854 -365.038910 -365.081973 32.219 -1767.471970 -1778.792860 -1789.462395 -1641.215277 9510 gdb_9511 OC1CCC1(O)C=O 2.83290 1.740770 1.625410 3.0779 60.91 -0.2420 -0.0307 0.2114 882.2763 0.128096 -420.868987 -420.860487 -420.859543 -420.902504 30.272 -1530.623718 -1539.509873 -1548.400420 -1424.387072 9511 gdb_9512 CC1(CO)CCC1=O 2.76876 1.902050 1.531110 3.1629 67.89 -0.2444 -0.0287 0.2157 915.8509 0.152510 -384.950856 -384.942404 -384.941460 -384.983635 31.330 -1718.330485 -1729.024493 -1739.101033 -1598.515799 9512 gdb_9513 CC1(CO)CNC1=O 2.73125 1.965260 1.585030 4.0848 64.60 -0.2531 0.0256 0.2787 883.3658 0.142017 -401.021517 -401.013228 -401.012284 -401.053929 30.479 -1614.066727 -1623.973839 -1633.457383 -1500.399119 9513 gdb_9514 CC1(CO)COC1=N 2.77087 1.937390 1.582440 2.5733 65.06 -0.2655 0.0193 0.2849 885.3020 0.142009 -400.998210 -400.990115 -400.989171 -401.030465 29.968 -1599.441375 -1609.470224 -1618.953767 -1485.675248 9514 gdb_9515 CC1(CO)COC1=O 2.79151 1.923320 1.586070 3.3796 60.08 -0.2745 0.0023 0.2768 871.6650 0.129867 -420.900750 -420.892693 -420.891748 -420.933117 29.145 -1550.555286 -1559.719428 -1568.609348 -1443.597005 9515 gdb_9516 CC1(CO)NCC1=O 3.03414 1.630580 1.493410 1.7072 64.83 -0.2379 -0.0258 0.2121 931.4943 0.140722 -400.987327 -400.978775 -400.977830 -401.020284 31.067 -1592.612194 -1602.354272 -1611.837188 -1479.286579 9516 gdb_9517 CC1(CO)OCC1=O 3.15676 1.635320 1.514790 1.3129 61.32 -0.2561 -0.0367 0.2193 908.7840 0.128160 -420.871175 -420.862838 -420.861893 -420.903991 29.991 -1531.996708 -1540.985146 -1549.875066 -1425.320178 9517 gdb_9518 CCC1(C)CCC1=O 2.60474 1.785650 1.540820 2.5428 74.91 -0.2327 -0.0164 0.2163 978.7650 0.175154 -349.025696 -349.016626 -349.015681 -349.059399 33.310 -1901.626491 -1913.710432 -1924.972336 -1769.276686 9518 gdb_9519 CCC1(C)CNC1=O 2.68877 1.835190 1.531450 3.3985 71.73 -0.2407 0.0399 0.2806 951.6201 0.164866 -365.096445 -365.087597 -365.086653 -365.129550 32.378 -1797.417954 -1808.752022 -1819.421557 -1671.070272 9519 gdb_9520 CCC1(C)COC1=N 2.74185 1.801110 1.525460 2.3614 72.06 -0.2612 0.0318 0.2930 955.5832 0.164940 -365.072533 -365.063921 -365.062977 -365.105388 31.823 -1782.412959 -1793.895119 -1804.564654 -1655.908400 9520 gdb_9521 CCC1(C)COC1=O 2.75338 1.817310 1.538610 3.9160 67.07 -0.2661 0.0137 0.2797 935.6563 0.152965 -384.977126 -384.968642 -384.967698 -385.009941 30.800 -1734.815146 -1745.489075 -1755.565614 -1615.023051 9521 gdb_9522 CCC1(C)NCC1=O 3.04916 1.570130 1.451700 2.4268 71.79 -0.2383 -0.0208 0.2175 993.8249 0.163927 -365.065602 -365.056705 -365.055761 -365.098989 32.538 -1778.063694 -1789.367014 -1800.036549 -1651.892970 9522 gdb_9523 CCC1(C)OCC1=O 3.09019 1.587730 1.486170 1.1730 68.34 -0.2503 -0.0275 0.2228 969.0190 0.151093 -384.948435 -384.939603 -384.938659 -384.981838 31.741 -1716.811286 -1727.266841 -1737.343380 -1597.388165 9523 gdb_9524 CCC1(N)COC1=O 2.79468 1.836210 1.538600 2.8779 63.70 -0.2431 0.0073 0.2504 914.2378 0.142064 -401.021617 -401.013236 -401.012292 -401.054369 30.417 -1614.129478 -1623.978859 -1633.462403 -1500.675223 9524 gdb_9525 CCC1(O)CCC1=O 2.70786 1.789950 1.596910 2.0187 67.87 -0.2460 -0.0284 0.2176 930.6508 0.151439 -384.952342 -384.943489 -384.942545 -384.985660 32.187 -1719.262963 -1729.705341 -1739.781880 -1599.786505 9525 gdb_9526 CCC1(O)CNC1=O 2.81067 1.854290 1.541670 2.4573 64.60 -0.2427 0.0252 0.2678 910.8667 0.141114 -401.021929 -401.013271 -401.012326 -401.054927 31.259 -1614.325261 -1624.000822 -1633.483738 -1501.025373 9526 gdb_9527 CCC1(O)COC1=N 2.86786 1.827260 1.536460 1.2683 64.97 -0.2671 0.0176 0.2847 913.5902 0.141004 -400.998321 -400.989814 -400.988870 -401.031225 30.831 -1599.511028 -1609.281343 -1618.764887 -1486.152155 9527 gdb_9528 CCC1(O)COC1=O 2.84446 1.847850 1.552130 2.9613 60.34 -0.2682 -0.0071 0.2611 894.4808 0.129005 -420.900687 -420.892377 -420.891433 -420.933404 29.788 -1550.515753 -1559.521135 -1568.411682 -1443.777100 9528 gdb_9529 CNC1(C)COC1=N 2.74978 1.886300 1.585920 2.7185 68.92 -0.2273 0.0287 0.2560 917.6691 0.153466 -381.106872 -381.098338 -381.097394 -381.139625 31.294 -1655.356819 -1665.998744 -1676.075284 -1535.165628 9529 gdb_9530 CNC1(C)COC1=O 2.76721 1.903120 1.595180 4.3713 63.94 -0.2346 0.0109 0.2455 898.5033 0.141518 -401.010983 -401.002580 -401.001636 -401.043715 30.264 -1607.456547 -1617.292123 -1626.775667 -1493.989742 9530 gdb_9531 COC1(C)CCC1=O 2.77891 1.899790 1.550380 1.9997 68.43 -0.2236 -0.0252 0.1983 923.1063 0.151222 -384.939464 -384.930688 -384.929744 -384.972676 31.794 -1711.181902 -1721.672598 -1731.749137 -1591.638928 9531 gdb_9532 COC1(C)CNC1=O 2.75091 1.948250 1.608800 2.5685 65.15 -0.2308 0.0280 0.2588 891.0489 0.140705 -401.009948 -401.001264 -401.000320 -401.042986 30.955 -1606.807076 -1616.466322 -1625.949865 -1493.532288 9532 gdb_9533 COC1(C)COC1=N 2.80860 1.913370 1.609920 1.6310 65.48 -0.2524 0.0196 0.2720 893.2545 0.140682 -400.986161 -400.977690 -400.976746 -401.018989 30.446 -1591.880519 -1601.673424 -1611.156968 -1478.473955 9533 gdb_9534 COC1(C)COC1=O 2.82786 1.921030 1.615770 3.3113 60.55 -0.2522 0.0015 0.2537 875.8489 0.128693 -420.889445 -420.881094 -420.880149 -420.922292 29.428 -1543.461297 -1552.440951 -1561.330871 -1436.804220 9534 gdb_9535 NC1(CO)COC1=N 2.83479 1.953780 1.584970 1.7470 61.64 -0.2483 0.0134 0.2617 862.7181 0.131464 -417.043977 -417.036112 -417.035168 -417.076025 29.330 -1479.556408 -1488.840404 -1497.730951 -1372.037761 9535 gdb_9536 NC1(CO)COC1=O 2.86084 1.928740 1.581340 2.1627 56.71 -0.2481 -0.0031 0.2450 851.3610 0.119252 -436.946143 -436.938317 -436.937373 -436.978303 28.542 -1430.435631 -1438.855547 -1447.153098 -1329.724829 9536 gdb_9537 OCC1(O)CCC1=O 2.89882 1.931190 1.531550 2.2531 60.92 -0.2340 -0.0377 0.1963 876.3436 0.128937 -420.876800 -420.868642 -420.867698 -420.910148 29.827 -1535.526446 -1544.627209 -1553.517756 -1429.183750 9537 gdb_9538 OCC1(O)CNC1=O 2.88374 1.996580 1.574110 3.3444 57.68 -0.2410 0.0194 0.2604 843.9689 0.118775 -436.947081 -436.939233 -436.938289 -436.979181 28.839 -1431.024234 -1439.430345 -1447.727896 -1330.275782 9538 gdb_9539 OCC1(O)COC1=N 2.93769 1.971240 1.573930 1.8542 58.14 -0.2638 0.0104 0.2741 844.6813 0.118795 -436.923867 -436.916240 -436.915296 -436.955765 28.285 -1416.457240 -1425.002030 -1433.299582 -1315.582031 9539 gdb_9540 OCC1(O)COC1=O 2.96920 1.927740 1.565800 2.8087 53.24 -0.2619 -0.0056 0.2563 836.2756 0.106540 -456.825551 -456.817952 -456.817007 -456.857615 27.502 -1367.034004 -1374.707812 -1382.411740 -1273.000525 9540 gdb_9541 CC1(CO)CCC1O 3.09345 1.488540 1.331300 1.7687 70.20 -0.2466 0.0577 0.3043 1026.3659 0.175841 -386.124721 -386.115636 -386.114692 -386.157975 34.155 -1827.089717 -1839.163618 -1850.426150 -1694.202136 9541 gdb_9542 CC1(CO)OCC1O 3.36985 1.589130 1.395690 3.3277 63.68 -0.2488 0.0588 0.3076 955.2006 0.151929 -422.051701 -422.042859 -422.041915 -422.085057 32.271 -1644.935777 -1655.384430 -1665.460969 -1525.227140 9542 gdb_9543 CC1CCC1(C)CO 3.04621 1.492330 1.327850 1.3737 77.88 -0.2612 0.0738 0.3349 1069.4504 0.199047 -350.198271 -350.188868 -350.187924 -350.231712 35.454 -2009.576237 -2023.228323 -2035.676847 -1863.691062 9543 gdb_9544 CC1CCC1(O)CO 3.32023 1.570160 1.351310 2.2520 70.70 -0.2461 0.0620 0.3081 1007.5494 0.175802 -386.130164 -386.121194 -386.120250 -386.163161 33.942 -1830.505249 -1842.651313 -1853.913845 -1697.456398 9544 gdb_9545 CC1COC1(C)CO 3.31021 1.561640 1.374410 2.5504 70.36 -0.2453 0.0749 0.3202 1006.9329 0.175748 -386.128481 -386.119506 -386.118562 -386.162003 33.302 -1829.449151 -1841.592078 -1852.854609 -1696.729743 9545 gdb_9546 CC1OCC1(C)CO 3.29379 1.519800 1.335600 2.1653 70.59 -0.2405 0.0675 0.3079 1021.5945 0.175193 -386.122150 -386.112876 -386.111931 -386.156017 33.758 -1825.476392 -1837.431693 -1848.693597 -1692.973474 9546 gdb_9547 CC1OCC1(O)CO 3.47750 1.555570 1.356180 3.1631 63.76 -0.2428 0.0530 0.2958 974.1666 0.151903 -422.053029 -422.044204 -422.043259 -422.086380 32.219 -1645.769109 -1656.228429 -1666.304341 -1526.057335 9547 gdb_9548 CCC1(C)CCC1C 2.59462 1.540740 1.442050 0.0893 84.81 -0.2750 0.0808 0.3558 1099.1373 0.222766 -314.275140 -314.265628 -314.264684 -314.308431 36.656 -2194.145459 -2209.506880 -2223.141395 -2035.051220 9548 gdb_9549 CCC1(C)CCC1O 2.63614 1.581360 1.481980 1.2452 77.75 -0.2514 0.0781 0.3296 1043.4311 0.198927 -350.201447 -350.192025 -350.191081 -350.234855 35.638 -2011.569206 -2025.209369 -2037.657892 -1865.663323 9549 gdb_9550 CCC1(C)COC1C 2.75292 1.543000 1.438970 1.7676 77.68 -0.2392 0.0762 0.3154 1060.2786 0.198686 -350.199407 -350.189939 -350.188995 -350.233272 35.031 -2010.289087 -2023.900385 -2036.348909 -1864.669976 9550 gdb_9551 CCC1(C)OCC1C 2.72198 1.593480 1.474240 1.6802 77.65 -0.2383 0.0812 0.3195 1048.9936 0.198628 -350.203362 -350.193873 -350.192929 -350.237184 35.170 -2012.770886 -2026.369006 -2038.817529 -1867.124792 9551 gdb_9552 CCC1(C)OCC1O 2.74110 1.648430 1.519780 2.2033 70.83 -0.2415 0.0651 0.3066 991.8201 0.174805 -386.127771 -386.118418 -386.117474 -386.161571 34.121 -1829.003620 -1840.909348 -1852.171880 -1696.458659 9552 gdb_9553 CCC1(O)CCC1C 2.70833 1.573240 1.445400 1.2939 77.80 -0.2503 0.0725 0.3228 1054.7770 0.198774 -350.206106 -350.196717 -350.195773 -350.239395 35.710 -2014.492770 -2028.153641 -2040.602165 -1868.512214 9553 gdb_9554 CCC1(O)CCC1O 2.75680 1.611620 1.482180 1.1650 70.74 -0.2487 0.0690 0.3177 1000.5173 0.175116 -386.131299 -386.122052 -386.121108 -386.164554 34.628 -1831.217472 -1843.189716 -1854.452247 -1698.330518 9554 gdb_9555 CCC1(O)COC1C 2.87898 1.563220 1.448830 2.3499 70.76 -0.2419 0.0593 0.3012 1016.9265 0.174946 -386.127908 -386.118701 -386.117757 -386.161374 33.961 -1829.089589 -1841.086933 -1852.349465 -1696.335040 9555 gdb_9556 COC1(C)CCC1C 2.76917 1.732940 1.472810 1.0081 77.96 -0.2408 0.0817 0.3225 1018.9716 0.198548 -350.194741 -350.185383 -350.184439 -350.228114 35.158 -2007.361130 -2021.041454 -2033.489978 -1861.433285 9556 gdb_9557 COC1(C)CCC1O 2.63447 1.738100 1.625890 2.5271 70.88 -0.2432 0.0786 0.3217 961.1698 0.175433 -386.123431 -386.114473 -386.113529 -386.156384 33.701 -1826.280231 -1838.433825 -1849.696357 -1693.203770 9557 gdb_9558 COC1(C)COC1C 2.83919 1.718200 1.504090 2.0936 71.03 -0.2435 0.0736 0.3171 981.9870 0.174514 -386.117602 -386.108317 -386.107373 -386.151535 33.539 -1822.622481 -1834.570880 -1845.833411 -1690.160979 9558 gdb_9559 OCC1(O)CCC1O 2.87206 1.653320 1.499030 1.5943 63.69 -0.2482 0.0611 0.3093 942.2113 0.152297 -422.056064 -422.047304 -422.046359 -422.088876 32.821 -1647.673599 -1658.173707 -1668.249619 -1527.623597 9559 gdb_9560 CC1(CC1C#C)C#C 4.26360 1.306120 1.234860 0.4804 79.53 -0.2381 0.0244 0.2625 1029.5430 0.127278 -309.393137 -309.384514 -309.383570 -309.425668 32.511 -1642.051118 -1650.861972 -1659.752520 -1535.963819 9560 gdb_9561 CC1(CC1C#C)C#N 4.26867 1.318830 1.242740 3.7984 73.56 -0.2646 0.0058 0.2705 1002.1336 0.117116 -325.500341 -325.492093 -325.491149 -325.532714 30.292 -1560.718422 -1568.875411 -1577.172963 -1460.909350 9561 gdb_9562 CC1(CC1C#N)C#C 4.28850 1.318740 1.245050 3.7186 73.55 -0.2644 0.0047 0.2692 1000.4628 0.117101 -325.500228 -325.491999 -325.491055 -325.532571 30.298 -1560.647513 -1568.816426 -1577.113977 -1460.819617 9562 gdb_9563 CC1(CC1C#N)C#N 4.29800 1.331500 1.252460 2.4825 67.77 -0.3058 -0.0151 0.2908 973.5369 0.106836 -341.605225 -341.597349 -341.596405 -341.637408 28.182 -1477.929905 -1485.431147 -1493.135703 -1384.378980 9563 gdb_9564 CC1(NC1C#C)C#C 4.47941 1.309890 1.222490 1.2023 76.18 -0.2414 0.0135 0.2550 1015.1162 0.115847 -325.432756 -325.424265 -325.423321 -325.465258 31.594 -1518.308226 -1526.312731 -1534.610283 -1418.580103 9564 gdb_9565 CC1(NC1C#C)C#N 4.46302 1.323120 1.232100 2.6812 70.37 -0.2689 -0.0062 0.2627 987.7715 0.105532 -341.538063 -341.529923 -341.528978 -341.570421 29.468 -1435.785145 -1443.120725 -1450.824653 -1342.344035 9565 gdb_9566 CC1(NC1C#N)C#C 4.50726 1.321040 1.230440 4.4409 70.25 -0.2667 -0.0072 0.2596 987.1647 0.105530 -341.538147 -341.530024 -341.529080 -341.570470 29.489 -1435.837856 -1443.184104 -1450.888659 -1342.374783 9566 gdb_9567 CC1(NC1C#N)C#N 4.49486 1.334220 1.239570 1.3959 64.62 -0.3008 -0.0280 0.2728 960.3563 0.095118 -357.641102 -357.633312 -357.632368 -357.673277 27.464 -1351.838874 -1358.504902 -1365.616461 -1264.660303 9567 gdb_9568 CC1(OC1C#C)C#C 4.74236 1.309160 1.213620 1.7330 72.04 -0.2577 0.0017 0.2594 1002.3908 0.102893 -345.313146 -345.304745 -345.303800 -345.345616 30.855 -1455.522813 -1462.695241 -1470.399169 -1362.512174 9568 gdb_9569 CC1(OC1C#C)C#N 4.73142 1.320830 1.221340 3.9593 66.33 -0.2850 -0.0190 0.2661 975.9101 0.092545 -361.417150 -361.409091 -361.408147 -361.449465 28.791 -1372.182088 -1378.679944 -1385.791503 -1285.451559 9569 gdb_9570 CC1(OC1C#N)C#C 4.76502 1.321680 1.223230 3.6690 66.30 -0.2852 -0.0206 0.2645 973.8096 0.092517 -361.416574 -361.408526 -361.407582 -361.448877 28.798 -1371.820643 -1378.325401 -1385.436961 -1285.082584 9570 gdb_9571 CC1(OC1C#N)C#N 4.75816 1.333320 1.230390 0.9121 60.75 -0.3287 -0.0425 0.2862 947.9157 0.082085 -377.517979 -377.510260 -377.509316 -377.550120 26.818 -1286.849022 -1292.671050 -1299.189614 -1206.386680 9571 gdb_9572 NC1(CC1C#C)C#N 4.38460 1.316530 1.259990 2.7765 70.38 -0.2613 0.0061 0.2674 981.0519 0.106168 -341.543169 -341.535071 -341.534127 -341.575391 29.864 -1438.989206 -1446.351142 -1454.055697 -1345.462755 9572 gdb_9573 NC1(CC1C#N)C#C 4.40576 1.316590 1.262920 4.6259 70.34 -0.2660 0.0056 0.2716 979.2627 0.106237 -341.543769 -341.535701 -341.534756 -341.575953 29.811 -1439.365711 -1446.746472 -1454.450400 -1345.815415 9573 gdb_9574 NC1(CC1C#N)C#N 4.42661 1.327410 1.269100 2.4732 64.66 -0.2901 -0.0142 0.2759 953.0072 0.095903 -357.648493 -357.640789 -357.639845 -357.680486 27.748 -1356.476793 -1363.196787 -1370.308346 -1269.184016 9574 gdb_9575 OC1(CC1C#C)C#C 4.59704 1.307880 1.252730 1.7684 72.61 -0.2406 0.0193 0.2600 990.6015 0.103401 -345.311800 -345.303453 -345.302509 -345.344115 31.279 -1454.678186 -1461.884499 -1469.589055 -1361.570283 9575 gdb_9576 OC1(CC1C#C)C#N 4.58875 1.320320 1.261570 3.4334 66.80 -0.2652 -0.0002 0.2650 963.5419 0.093175 -361.416908 -361.408959 -361.408015 -361.449014 29.092 -1372.030231 -1378.597112 -1385.708672 -1285.168552 9576 gdb_9577 OC1(CC1C#N)C#C 4.65045 1.318170 1.261780 5.2174 66.70 -0.2684 0.0001 0.2685 962.3297 0.093176 -361.418638 -361.410675 -361.409731 -361.450769 29.093 -1373.115821 -1379.673918 -1386.785477 -1286.269831 9577 gdb_9578 OC1(CC1C#N)C#N 4.64924 1.330440 1.269530 3.6168 61.09 -0.3083 -0.0208 0.2875 935.9008 0.082830 -377.521420 -377.513831 -377.512887 -377.553345 27.021 -1289.008280 -1294.911885 -1301.430448 -1208.410397 9578 gdb_9579 CC1(CC1C#C)C=O 4.23819 1.292180 1.206700 2.5331 73.80 -0.2498 -0.0271 0.2227 1029.7853 0.127579 -346.575641 -346.567143 -346.566199 -346.608421 31.091 -1619.898168 -1628.786833 -1637.677381 -1513.711095 9579 gdb_9580 CC1(CC1C#N)C=O 4.29932 1.300050 1.211890 3.1893 67.89 -0.2716 -0.0445 0.2271 1002.2942 0.117304 -362.681524 -362.673395 -362.672451 -362.714120 28.974 -1537.736532 -1545.967568 -1554.265119 -1437.811372 9580 gdb_9581 CC1(NC1C#C)C=O 4.09930 1.415130 1.228230 2.0718 70.57 -0.2579 -0.0475 0.2103 987.2632 0.116255 -362.616136 -362.607790 -362.606846 -362.648750 30.112 -1496.704974 -1504.799840 -1513.097391 -1396.791108 9581 gdb_9582 CC1(NC1C#N)C=O 4.11315 1.428940 1.237050 3.1640 64.32 -0.2887 -0.0665 0.2222 959.4247 0.105869 -378.720645 -378.712638 -378.711694 -378.753121 28.087 -1413.681141 -1421.099552 -1428.804108 -1320.058053 9582 gdb_9583 CC1(OC1C#C)C=O 4.63800 1.285910 1.201250 2.1810 66.29 -0.2599 -0.0469 0.2130 1001.5078 0.103016 -382.494644 -382.486271 -382.485327 -382.527545 29.653 -1432.738589 -1439.927960 -1447.632515 -1339.742383 9583 gdb_9584 CC1(OC1C#N)C=O 4.69240 1.296130 1.206040 1.7829 60.58 -0.2813 -0.0660 0.2153 974.1740 0.092602 -398.596760 -398.588733 -398.587789 -398.629475 27.660 -1348.213127 -1354.730435 -1361.841995 -1261.477578 9584 gdb_9585 OC1(CC1C#C)C=O 4.28362 1.347880 1.257680 2.0877 68.34 -0.2435 -0.0428 0.2006 974.5579 0.104022 -382.499569 -382.491544 -382.490600 -382.531861 29.604 -1435.829071 -1443.236815 -1450.941370 -1342.450711 9585 gdb_9586 OC1(CC1C#N)C=O 4.33495 1.353270 1.265100 4.3481 62.13 -0.2756 -0.0610 0.2146 948.3817 0.093740 -398.605120 -398.597468 -398.596524 -398.637217 27.484 -1353.459102 -1360.211726 -1367.323286 -1266.335752 9586 gdb_9587 CC1(CC1C=O)C#C 3.67418 1.277370 1.188040 2.9349 74.14 -0.2469 -0.0296 0.2173 1059.4360 0.127504 -346.570795 -346.562274 -346.561330 -346.603652 31.224 -1616.857260 -1625.731492 -1634.622039 -1510.718505 9587 gdb_9588 CC1(CC1C=O)C#N 3.70476 1.282740 1.193090 3.9070 68.17 -0.2680 -0.0467 0.2212 1034.0719 0.117252 -362.676713 -362.668528 -362.667584 -362.709469 29.104 -1534.717587 -1542.913482 -1551.211033 -1434.892827 9588 gdb_9589 CC1(CN1C=O)C#C 3.00738 1.743020 1.301550 3.2974 69.34 -0.2562 -0.0050 0.2512 952.5489 0.116036 -362.623563 -362.615204 -362.614260 -362.656262 30.097 -1501.365483 -1509.452192 -1517.749743 -1401.504956 9589 gdb_9590 CC1(CN1C=O)C#N 4.54817 1.315540 1.219100 2.7906 64.58 -0.2774 -0.0269 0.2506 983.2634 0.105677 -378.725892 -378.717891 -378.716947 -378.758404 28.041 -1416.973680 -1424.395857 -1432.100412 -1323.373183 9590 gdb_9591 CC1(NC1C=O)C#C 3.81765 1.288050 1.195420 2.7937 70.49 -0.2481 -0.0389 0.2092 1036.9637 0.115927 -362.611795 -362.603358 -362.602414 -362.644685 30.452 -1493.980957 -1502.018720 -1510.316272 -1394.240284 9591 gdb_9592 CC1(NC1C=O)C#N 3.82248 1.297380 1.203150 2.4071 64.68 -0.2705 -0.0565 0.2140 1010.9012 0.105613 -378.715834 -378.707746 -378.706801 -378.748573 28.377 -1410.662195 -1418.029778 -1425.733706 -1317.204142 9592 gdb_9593 CC1(OC1C=O)C#C 4.83863 1.358650 1.229910 3.0560 66.71 -0.2614 -0.0539 0.2075 972.5311 0.103085 -382.489614 -382.481353 -382.480408 -382.522127 29.528 -1429.582219 -1436.841870 -1444.545798 -1336.342539 9593 gdb_9594 CC1(OC1C=O)C#N 4.81609 1.374370 1.239740 2.3693 60.79 -0.2832 -0.0730 0.2101 944.8180 0.092693 -398.592765 -398.584828 -398.583884 -398.625138 27.532 -1345.706228 -1352.280012 -1359.391572 -1258.756071 9594 gdb_9595 OC1(CC1C=O)C#C 4.04922 1.268020 1.203910 4.1299 66.83 -0.2459 -0.0271 0.2188 1017.4537 0.103685 -382.492759 -382.484522 -382.483578 -382.525400 29.986 -1431.555734 -1438.830446 -1446.535002 -1338.396376 9595 gdb_9596 OC1(CC1C=O)C#N 4.07242 1.273770 1.207430 4.1055 61.15 -0.2661 -0.0450 0.2211 992.7892 0.093361 -398.596564 -398.588695 -398.587750 -398.629030 27.892 -1348.090135 -1354.706590 -1361.817522 -1261.198336 9596 gdb_9597 CC1(CC1C=O)C=O 3.90339 1.195510 1.181880 2.8753 68.47 -0.2611 -0.0481 0.2130 1065.2690 0.127793 -383.753749 -383.745346 -383.744402 -383.786831 29.855 -1594.986688 -1603.934339 -1612.824887 -1488.733100 9597 gdb_9598 CC1(CN1C=O)C=O 4.90420 1.238910 1.169130 1.1030 64.35 -0.2607 -0.0459 0.2148 1021.2334 0.116157 -399.803939 -399.795627 -399.794682 -399.836958 28.924 -1477.877194 -1485.992768 -1494.289692 -1377.961446 9598 gdb_9599 CC1(NC1C=O)C=O 3.99033 1.213130 1.194630 2.0053 65.41 -0.2655 -0.0593 0.2061 1040.6311 0.116134 -399.793748 -399.785455 -399.784511 -399.826830 29.075 -1471.482250 -1479.609746 -1487.907298 -1371.606035 9599 gdb_9600 CC1(OC1C=O)C=O 4.67047 1.336030 1.219560 2.1372 61.11 -0.2701 -0.0709 0.1992 971.6047 0.103204 -419.671077 -419.662851 -419.661907 -419.703973 28.353 -1406.776032 -1414.057019 -1421.761574 -1313.520664 9600 gdb_9601 OC1(CC1C=O)C=O 4.06456 1.243820 1.218070 2.9238 62.39 -0.2548 -0.0587 0.1962 1008.0689 0.104200 -419.680536 -419.672596 -419.671652 -419.713165 28.360 -1412.711639 -1420.172094 -1427.876649 -1319.288727 9601 gdb_9602 CC1(CO)CC1C#C 4.77627 1.189260 1.106390 1.5917 75.39 -0.2407 0.0473 0.2879 1110.3652 0.151084 -347.756505 -347.747325 -347.746381 -347.789891 33.813 -1733.049336 -1743.287145 -1753.363685 -1613.871572 9602 gdb_9603 CC1(CO)CC1C#N 4.78960 1.199580 1.115580 4.6993 69.80 -0.2826 0.0284 0.3110 1079.5771 0.140945 -363.864968 -363.856180 -363.855236 -363.898163 31.604 -1652.506673 -1662.101286 -1671.584830 -1539.586429 9603 gdb_9604 CC1(CO)NC1C#C 3.75160 1.390660 1.189880 3.1783 71.82 -0.2364 0.0408 0.2772 1043.2754 0.139853 -363.800035 -363.791042 -363.790097 -363.833189 32.894 -1611.760632 -1621.226605 -1630.709521 -1498.814659 9604 gdb_9605 CC1(CO)NC1C#N 3.75842 1.407530 1.200810 6.2426 66.28 -0.2665 0.0205 0.2870 1013.0733 0.129626 -379.907684 -379.899084 -379.898139 -379.940618 30.739 -1530.707177 -1539.530581 -1548.420501 -1424.000526 9605 gdb_9606 CC1(CO)OC1C#C 5.21618 1.209820 1.114740 1.5164 67.70 -0.2591 0.0157 0.2747 1069.5747 0.127278 -383.682708 -383.673931 -383.672986 -383.715913 31.884 -1550.407822 -1559.120784 -1568.010704 -1444.231416 9606 gdb_9607 CC1(CO)OC1C#N 5.22643 1.215830 1.119700 2.9132 62.42 -0.2846 -0.0069 0.2777 1042.4034 0.116834 -399.786872 -399.778416 -399.777472 -399.819973 29.901 -1467.167498 -1475.192710 -1483.490262 -1367.303205 9607 gdb_9608 CCC1(C)CC1C#C 3.00941 1.459630 1.187030 0.8944 82.31 -0.2374 0.0507 0.2881 1110.8609 0.174594 -311.835529 -311.826181 -311.825236 -311.869085 35.063 -1918.970840 -1930.880961 -1942.142865 -1786.784814 9608 gdb_9609 CCC1(C)CC1C#N 3.02394 1.475240 1.198030 4.3165 76.65 -0.2800 0.0316 0.3117 1081.2152 0.164488 -327.944318 -327.935367 -327.934423 -327.977669 32.848 -1838.632745 -1849.902807 -1860.572343 -1712.695454 9609 gdb_9610 CCC1(C)NC1C#C 3.11934 1.463120 1.189400 1.7512 78.83 -0.2405 0.0385 0.2791 1091.9856 0.163326 -327.876495 -327.867330 -327.866386 -327.909958 34.102 -1796.073203 -1807.208977 -1817.878513 -1670.206192 9610 gdb_9611 CCC1(C)NC1C#N 3.13365 1.476800 1.198450 4.9192 73.24 -0.2698 0.0177 0.2875 1063.6238 0.153013 -343.983568 -343.974750 -343.973805 -344.016897 32.032 -1714.658302 -1725.122642 -1735.198554 -1595.084580 9611 gdb_9612 CCC1(C)OC1C#C 3.15703 1.498330 1.204150 1.7414 74.91 -0.2566 0.0224 0.2790 1066.8933 0.150347 -347.760741 -347.751582 -347.750638 -347.794385 33.491 -1735.707464 -1745.958451 -1756.034991 -1616.691597 9612 gdb_9613 CCC1(C)OC1C#N 3.16534 1.515190 1.214680 4.0280 69.46 -0.2921 -0.0003 0.2918 1038.2404 0.140011 -363.865771 -363.856954 -363.856009 -363.899276 31.442 -1653.010563 -1662.586978 -1672.069894 -1540.284846 9613 gdb_9614 CCC1(O)CC1C#C 3.19412 1.451000 1.191980 1.7911 74.89 -0.2413 0.0465 0.2878 1069.9545 0.150859 -347.760515 -347.751471 -347.750526 -347.793719 33.914 -1735.565647 -1745.888798 -1755.964710 -1616.273676 9614 gdb_9615 CCC1(O)CC1C#N 3.20948 1.465760 1.203300 4.6112 69.42 -0.2805 0.0270 0.3075 1040.5840 0.140609 -363.868668 -363.859966 -363.859022 -363.901770 31.776 -1654.828457 -1664.477035 -1673.960579 -1541.849854 9615 gdb_9616 COC1(C)CC1C#C 3.12296 1.571980 1.277540 1.9130 75.50 -0.2371 0.0525 0.2896 1029.7831 0.150458 -347.747790 -347.738671 -347.737726 -347.781135 33.514 -1727.580595 -1737.856683 -1747.932595 -1608.377103 9616 gdb_9617 COC1(C)CC1C#N 3.12264 1.597900 1.293270 5.3178 70.01 -0.2698 0.0333 0.3031 999.3766 0.140266 -363.856451 -363.847698 -363.846754 -363.889644 31.360 -1647.162179 -1656.778755 -1666.262298 -1534.240680 9617 gdb_9618 NC1(CO)CC1C#N 4.87904 1.224130 1.138370 1.5971 66.24 -0.2586 0.0229 0.2815 1045.5772 0.130555 -379.913014 -379.904643 -379.903698 -379.945768 30.673 -1534.051800 -1543.018903 -1551.908823 -1427.232197 9618 gdb_9619 OCC1(O)CC1C#C 3.42175 1.445900 1.205100 2.0301 67.75 -0.2430 0.0481 0.2911 1015.7605 0.127781 -383.682797 -383.674126 -383.673182 -383.715640 32.321 -1550.463670 -1559.243148 -1568.133696 -1444.060106 9619 gdb_9620 OCC1(O)CC1C#N 3.44409 1.460900 1.217090 3.5949 62.43 -0.2702 0.0277 0.2979 986.0440 0.117566 -399.790779 -399.782492 -399.781548 -399.823453 30.130 -1469.619175 -1477.750437 -1486.047989 -1369.486937 9620 gdb_9621 CC1(CO)CC1C=O 4.44163 1.108200 1.059390 3.1474 70.27 -0.2450 -0.0173 0.2277 1152.6960 0.151405 -384.935471 -384.926417 -384.925472 -384.969111 32.502 -1708.676259 -1718.992507 -1729.068419 -1589.401858 9621 gdb_9622 CC1(CO)CN1C=O 3.66275 1.316270 1.270720 2.2915 66.15 -0.2553 -0.0039 0.2514 1027.3808 0.140507 -400.991321 -400.982648 -400.981704 -401.024630 31.046 -1595.118465 -1604.784614 -1614.268158 -1482.013733 9622 gdb_9623 CC1(CO)NC1C=O 3.21935 1.386040 1.172760 4.5758 66.50 -0.2413 -0.0210 0.2203 1059.5969 0.139906 -400.979970 -400.971008 -400.970063 -401.013573 31.728 -1587.995611 -1597.480409 -1606.963325 -1475.075366 9623 gdb_9624 CC1(CO)OC1C=O 4.85633 1.261680 1.157560 2.6620 62.65 -0.2630 -0.0463 0.2167 1035.4983 0.127436 -420.859301 -420.850653 -420.849709 -420.892606 30.577 -1524.545666 -1533.338949 -1542.229497 -1418.175988 9624 gdb_9625 CCC1(C)CC1C=O 3.34245 1.242610 1.094580 3.4055 77.34 -0.2423 -0.0161 0.2263 1175.0779 0.175001 -349.013819 -349.004617 -349.003673 -349.047580 33.714 -1894.173567 -1906.174677 -1917.437208 -1761.860157 9625 gdb_9626 CCC1(C)CN1C=O 3.59461 1.291820 1.247460 3.7365 73.40 -0.2486 0.0047 0.2533 1086.8931 0.163636 -365.069222 -365.060184 -365.059240 -365.102874 32.578 -1780.335277 -1791.550118 -1802.219653 -1654.330842 9626 gdb_9627 CCC1(C)NC1C=O 3.38241 1.273050 1.114110 3.3326 73.49 -0.2447 -0.0262 0.2185 1144.7574 0.163460 -365.056053 -365.046932 -365.045988 -365.089987 32.949 -1772.071611 -1783.234368 -1793.903904 -1646.244134 9627 gdb_9628 CCC1(C)OC1C=O 2.98067 1.640340 1.252790 3.2694 69.75 -0.2563 -0.0407 0.2156 1025.8166 0.150583 -384.937319 -384.928272 -384.927328 -384.971070 32.151 -1709.835896 -1720.156536 -1730.233076 -1590.631149 9628 gdb_9629 CCC1(O)CC1C=O 3.54295 1.244730 1.105710 4.2804 70.14 -0.2459 -0.0199 0.2260 1130.4782 0.151006 -384.938551 -384.929570 -384.928626 -384.972103 32.677 -1710.608987 -1720.971043 -1731.047582 -1591.279365 9629 gdb_9630 COC1(C)CC1C=O 3.34016 1.373360 1.188550 4.2920 70.26 -0.2402 -0.0130 0.2272 1078.7963 0.150674 -384.929817 -384.920762 -384.919818 -384.963517 32.283 -1705.128323 -1715.443944 -1725.520483 -1585.891573 9630 gdb_9631 OCC1(O)CC1C=O 3.74889 1.245980 1.120790 3.8621 63.19 -0.2459 -0.0220 0.2239 1072.4289 0.127785 -420.860889 -420.852268 -420.851324 -420.894108 31.118 -1525.542150 -1534.352376 -1543.242924 -1419.118506 9631 gdb_9632 CC1(CC1CO)C#C 3.96961 1.180750 1.072030 1.7304 75.50 -0.2403 0.0520 0.2923 1152.1620 0.151070 -347.752343 -347.743084 -347.742140 -347.786046 33.895 -1730.437644 -1740.625880 -1750.702419 -1611.458800 9632 gdb_9633 CC1(CC1CO)C#N 3.98429 1.188840 1.078950 4.8404 69.92 -0.2786 0.0338 0.3123 1123.6603 0.140968 -363.860840 -363.851962 -363.851018 -363.894367 31.676 -1649.916316 -1659.454453 -1668.937997 -1537.204405 9633 gdb_9634 CC1(NC1CO)C#C 4.26630 1.199540 1.078230 1.5899 71.85 -0.2422 0.0310 0.2732 1121.4076 0.140294 -363.798941 -363.790019 -363.789075 -363.832430 32.645 -1611.074137 -1620.584663 -1630.068207 -1498.338380 9634 gdb_9635 CC1(NC1CO)C#N 4.23313 1.205220 1.081620 2.3822 66.52 -0.2685 0.0103 0.2787 1097.0117 0.129933 -379.904956 -379.896359 -379.895414 -379.938316 30.598 -1528.995332 -1537.820619 -1546.710539 -1422.556000 9635 gdb_9636 CC1(OC1CO)C#C 4.39885 1.201710 1.075690 1.7842 67.94 -0.2594 0.0217 0.2810 1109.5694 0.127110 -383.679355 -383.670445 -383.669500 -383.712923 32.091 -1548.303784 -1556.933288 -1565.823208 -1442.355164 9636 gdb_9637 CC1(OC1CO)C#N 4.36822 1.206020 1.077660 3.5172 62.71 -0.2849 0.0003 0.2852 1086.2015 0.116709 -399.784084 -399.775497 -399.774553 -399.817507 30.092 -1465.418003 -1473.361012 -1481.658563 -1365.755768 9637 gdb_9638 CCC1CC1(C)C#C 3.85306 1.176410 1.067090 0.9336 82.77 -0.2357 0.0578 0.2935 1210.7859 0.174529 -311.833708 -311.824230 -311.823286 -311.867524 35.188 -1917.828146 -1929.656691 -1940.919222 -1785.805273 9638 gdb_9639 CCC1CC1(C)C#N 3.85934 1.184080 1.073520 4.3969 77.14 -0.2770 0.0389 0.3159 1182.6574 0.164492 -327.942662 -327.933579 -327.932635 -327.976279 32.938 -1837.593591 -1848.780821 -1859.450357 -1711.823217 9639 gdb_9640 CCC1CC1(N)C#N 4.00847 1.189020 1.085950 5.2512 73.38 -0.2492 0.0306 0.2798 1153.6325 0.153143 -343.982509 -343.973411 -343.972467 -344.016344 32.782 -1713.993770 -1724.282408 -1734.358947 -1594.737567 9640 gdb_9641 CCC1CC1(O)C#C 4.29173 1.170090 1.084960 1.0410 75.86 -0.2387 0.0365 0.2752 1163.4486 0.150839 -347.756699 -347.747565 -347.746621 -347.790222 33.880 -1733.171073 -1743.437748 -1753.514287 -1614.079277 9641 gdb_9642 CCC1CC1(O)C#N 4.27514 1.178270 1.091170 3.7935 70.33 -0.2773 0.0165 0.2938 1135.8668 0.140644 -363.863538 -363.854790 -363.853846 -363.896889 31.697 -1651.609336 -1661.229049 -1670.712592 -1538.786982 9642 gdb_9643 CCC1NC1(C)C#C 4.05485 1.194240 1.068350 0.9887 79.58 -0.2353 0.0393 0.2746 1186.2486 0.163201 -327.878156 -327.868797 -327.867852 -327.912011 34.318 -1797.115495 -1808.129533 -1818.798441 -1671.494468 9643 gdb_9644 CCC1NC1(C)C#N 4.04818 1.202580 1.075000 3.2563 74.09 -0.2664 0.0183 0.2848 1158.6411 0.152964 -343.985167 -343.976165 -343.975221 -344.018886 32.174 -1715.661689 -1726.010568 -1736.087107 -1596.332695 9644 gdb_9645 CCC1OC1(C)C#C 4.28406 1.199060 1.072190 1.7745 75.56 -0.2571 0.0291 0.2862 1167.0486 0.150230 -347.759745 -347.750461 -347.749516 -347.793607 33.624 -1735.082465 -1745.255014 -1755.330926 -1616.203395 9645 gdb_9646 CCC1OC1(C)C#N 4.27408 1.206380 1.077220 4.3017 70.17 -0.2927 0.0076 0.3003 1140.6965 0.139945 -363.865434 -363.856500 -363.855555 -363.899123 31.554 -1652.799093 -1662.302089 -1671.785005 -1540.188838 9646 gdb_9647 CCN1CC1(C)C#C 3.89410 1.243900 1.124080 1.4916 79.73 -0.2293 0.0461 0.2754 1153.0328 0.162462 -327.866157 -327.856879 -327.855935 -327.899748 34.272 -1789.586015 -1800.650881 -1811.320416 -1663.799325 9647 gdb_9648 CCN1CC1(C)C#N 3.88623 1.253840 1.131910 4.8483 74.12 -0.2520 0.0261 0.2781 1125.3525 0.152338 -343.973754 -343.964851 -343.963907 -344.007152 32.119 -1708.499929 -1718.910931 -1728.987470 -1588.969505 9648 gdb_9649 CNC1CC1(N)C#N 3.43385 1.344350 1.305180 5.4577 70.22 -0.2340 0.0316 0.2656 1032.4872 0.142570 -360.022831 -360.014251 -360.013307 -360.055743 31.539 -1590.692017 -1600.416524 -1609.900067 -1477.233997 9649 gdb_9650 CNC1CC1(O)C#N 4.53482 1.221180 1.138910 4.3770 67.22 -0.2285 0.0108 0.2393 1080.0237 0.129367 -379.897444 -379.888859 -379.887915 -379.930467 31.029 -1524.281484 -1533.114301 -1542.004849 -1417.630682 9650 gdb_9651 COC1CC1(C)C#C 3.36776 1.344430 1.317250 0.7682 75.50 -0.2278 0.0531 0.2810 1052.0084 0.150658 -347.748211 -347.739084 -347.738139 -347.781520 33.483 -1727.844776 -1738.115844 -1748.191756 -1608.618694 9651 gdb_9652 COC1CC1(C)C#N 3.37261 1.353040 1.328260 3.6282 70.11 -0.2579 0.0341 0.2920 1025.5351 0.140561 -363.856719 -363.847972 -363.847028 -363.889863 31.261 -1647.330352 -1656.950692 -1666.434236 -1534.378104 9652 gdb_9653 COC1CC1(N)C#N 3.51309 1.369980 1.341070 4.2184 66.56 -0.2445 0.0250 0.2695 997.1583 0.129621 -379.896832 -379.888282 -379.887338 -379.929746 30.817 -1523.897449 -1532.752228 -1541.642776 -1417.178248 9653 gdb_9654 COC1CC1(O)C#C 3.58534 1.388150 1.342150 1.0483 68.69 -0.2302 0.0289 0.2592 998.4111 0.126822 -383.667266 -383.658407 -383.657463 -383.700328 32.264 -1540.717828 -1549.379334 -1558.269882 -1434.451689 9654 gdb_9655 COC1CC1(O)C#N 3.58332 1.395890 1.352890 2.8279 63.41 -0.2597 0.0090 0.2687 973.0424 0.116608 -399.773602 -399.765127 -399.764183 -399.806498 30.098 -1458.840453 -1466.853743 -1475.151295 -1358.847522 9655 gdb_9656 NC1(CC1CO)C#N 3.37286 1.324030 1.279320 3.3283 66.08 -0.2736 0.0202 0.2938 1020.8021 0.130420 -379.908512 -379.899886 -379.898942 -379.942392 30.985 -1531.226754 -1540.033843 -1548.924390 -1425.113727 9656 gdb_9657 OCC1CC1(O)C#C 3.50895 1.401660 1.306990 2.7097 67.79 -0.2464 0.0249 0.2712 997.2798 0.128080 -383.679838 -383.671231 -383.670287 -383.712704 32.072 -1548.606871 -1557.426510 -1566.317057 -1442.217740 9657 gdb_9658 OCC1CC1(O)C#N 3.50778 1.398470 1.312230 3.8849 62.44 -0.2753 0.0052 0.2805 975.7959 0.117733 -399.785524 -399.777257 -399.776313 -399.818312 29.996 -1466.321616 -1474.465427 -1482.762979 -1366.260913 9658 gdb_9659 CC1(CC1CO)C=O 4.39814 1.102350 1.042450 3.0795 70.10 -0.2483 -0.0152 0.2332 1166.8358 0.151405 -384.936376 -384.927245 -384.926301 -384.970290 32.463 -1709.244155 -1719.512084 -1729.588624 -1590.141691 9659 gdb_9660 CC1(NC1CO)C=O 4.70156 1.115930 1.042520 1.3228 67.22 -0.2616 -0.0342 0.2274 1141.2349 0.140337 -400.981634 -400.972784 -400.971840 -401.015454 31.338 -1589.039786 -1598.594865 -1608.078409 -1476.255711 9660 gdb_9661 CC1(OC1CO)C=O 4.81161 1.121080 1.044150 1.4316 62.83 -0.2606 -0.0399 0.2207 1127.3342 0.127197 -420.861868 -420.852951 -420.852007 -420.895976 30.913 -1526.156481 -1534.780965 -1543.671512 -1420.290693 9661 gdb_9662 CCC1CC1(C)C=O 3.26222 1.311840 1.094710 2.7866 76.97 -0.2465 -0.0194 0.2272 1170.6268 0.174670 -349.016733 -349.007282 -349.006338 -349.050967 33.831 -1896.002128 -1907.846988 -1919.109520 -1763.985530 9662 gdb_9663 CCC1CC1(O)C=O 3.54591 1.295530 1.108980 2.4971 70.11 -0.2460 -0.0248 0.2212 1125.9919 0.151015 -384.940873 -384.931848 -384.930904 -384.974512 32.600 -1712.066063 -1722.400508 -1732.477048 -1592.791034 9663 gdb_9664 CCC1NC1(C)C=O 3.44591 1.324980 1.094720 2.2474 73.97 -0.2546 -0.0325 0.2221 1147.7683 0.163624 -365.061755 -365.052519 -365.051574 -365.095799 32.826 -1775.649667 -1786.740261 -1797.409169 -1649.891216 9664 gdb_9665 CCC1OC1(C)C=O 4.69952 1.122700 1.045290 2.7536 70.25 -0.2533 -0.0334 0.2198 1183.1969 0.150373 -384.942406 -384.933131 -384.932187 -384.976868 32.377 -1713.028034 -1723.205602 -1733.282142 -1594.269446 9665 gdb_9666 CCN1CC1(C)C=O 4.40174 1.155860 1.086490 3.1108 73.96 -0.2371 -0.0208 0.2164 1170.0381 0.162745 -365.050852 -365.041600 -365.040656 -365.084880 32.999 -1768.807936 -1779.888490 -1790.558026 -1643.039445 9666 gdb_9667 COC1CC1(C)C=O 3.15394 1.442290 1.327260 2.5769 70.42 -0.2412 -0.0193 0.2219 1025.9922 0.150897 -384.931612 -384.922579 -384.921635 -384.965118 32.111 -1706.254702 -1716.584127 -1726.660667 -1586.896215 9667 gdb_9668 COC1CC1(O)C=O 3.38840 1.435450 1.365870 2.9985 63.32 -0.2442 -0.0244 0.2198 977.7000 0.127291 -420.853925 -420.845353 -420.844409 -420.886986 30.700 -1521.172177 -1530.013152 -1538.903699 -1414.649387 9668 gdb_9669 OCC1CC1(O)C=O 3.36522 1.406000 1.351930 3.3637 62.05 -0.2548 -0.0321 0.2227 978.1649 0.128147 -420.863287 -420.854750 -420.853806 -420.896364 30.858 -1527.046917 -1535.909854 -1544.800401 -1420.534166 9669 gdb_9670 CC1(CO)CC1CO 4.59262 1.044280 0.973040 1.8314 72.12 -0.2577 0.0720 0.3297 1247.9902 0.174910 -386.115297 -386.105537 -386.104593 -386.149704 35.122 -1821.176073 -1832.826405 -1844.088936 -1689.012010 9670 gdb_9671 CC1(CO)NC1CO 4.59666 1.079750 0.996690 2.2118 68.00 -0.2479 0.0572 0.3051 1207.7031 0.164192 -402.162860 -402.153420 -402.152475 -402.197478 33.857 -1702.418112 -1713.380067 -1724.048975 -1576.763827 9671 gdb_9672 CC1(CO)OC1CO 4.66540 1.106080 1.016460 0.8253 64.22 -0.2638 0.0739 0.3377 1176.9977 0.151584 -422.049242 -422.040027 -422.039083 -422.083388 33.034 -1643.392733 -1653.607324 -1663.683864 -1524.179828 9672 gdb_9673 CCC1(C)CC1CO 3.48727 1.148620 1.014730 1.4086 79.08 -0.2557 0.0789 0.3346 1267.5059 0.198589 -350.193179 -350.183295 -350.182351 -350.227658 36.298 -2006.380961 -2019.731215 -2032.179739 -1861.147141 9673 gdb_9674 CCC1(C)CC1OC 2.84215 1.396650 1.228930 1.0938 78.93 -0.2328 0.0856 0.3184 1151.7708 0.198072 -350.188653 -350.178864 -350.177920 -350.222775 35.898 -2003.540856 -2016.950723 -2029.399247 -1858.083014 9674 gdb_9675 CCC1(C)NC1CO 3.47623 1.204850 1.054980 2.3276 75.13 -0.2424 0.0711 0.3135 1216.8634 0.187711 -366.241808 -366.232191 -366.231247 -366.276420 35.141 -1888.291925 -1900.920544 -1912.776071 -1749.518937 9675 gdb_9676 CCC1(C)OC1CO 3.48011 1.231860 1.069160 2.1196 71.46 -0.2587 0.0797 0.3384 1192.0312 0.174696 -386.126030 -386.116394 -386.115450 -386.160854 34.620 -1827.911127 -1839.639270 -1850.901801 -1696.008735 9676 gdb_9677 CCC1(O)CC1CO 3.73528 1.143900 1.023730 1.9037 71.92 -0.2511 0.0703 0.3214 1222.7813 0.174697 -386.119357 -386.109696 -386.108752 -386.153668 35.252 -1823.723759 -1835.436215 -1846.698746 -1691.499455 9677 gdb_9678 CCC1(O)CC1OC 3.00106 1.391490 1.231340 0.8127 71.86 -0.2352 0.0719 0.3071 1111.8812 0.174173 -386.113928 -386.104332 -386.103388 -386.148040 34.860 -1820.317013 -1832.070256 -1843.332788 -1687.967835 9678 gdb_9679 CCC1CC1(C)CC 4.32722 1.035150 0.962640 0.1225 86.22 -0.2549 0.0854 0.3403 1371.0667 0.221932 -314.274307 -314.264177 -314.263233 -314.308935 37.612 -2193.622744 -2208.596364 -2222.230880 -2035.367485 9679 gdb_9680 CCC1CC1(C)CO 4.47586 1.042050 0.971140 1.3424 79.22 -0.2587 0.0758 0.3345 1308.7357 0.198411 -350.196078 -350.186129 -350.185184 -350.230546 36.374 -2008.200110 -2021.509576 -2033.957472 -1862.959387 9680 gdb_9681 CCC1CC1(C)OC 4.37215 1.099520 1.013810 1.0057 79.45 -0.2424 0.0871 0.3295 1285.0131 0.197690 -350.189988 -350.180044 -350.179100 -350.224508 36.176 -2004.378580 -2017.691184 -2030.139707 -1859.170488 9681 gdb_9682 CCC1CC1(O)CC 4.77199 1.044790 0.986440 1.2563 79.13 -0.2497 0.0708 0.3205 1316.4319 0.198215 -350.201679 -350.191830 -350.190886 -350.236008 36.464 -2011.714788 -2025.087005 -2037.535528 -1866.386841 9682 gdb_9683 CCC1CC1(O)CO 5.00575 1.051430 0.994630 1.9832 72.23 -0.2389 0.0637 0.3027 1254.6095 0.175076 -386.124189 -386.114685 -386.113741 -386.158197 34.912 -1826.755883 -1838.566857 -1849.829389 -1694.341443 9683 gdb_9684 CCC1NC1(C)CO 4.46830 1.068230 0.980560 1.7060 75.59 -0.2416 0.0636 0.3052 1280.5635 0.187129 -366.241377 -366.231528 -366.230584 -366.276233 35.510 -1888.021469 -1900.504505 -1912.360033 -1749.401593 9684 gdb_9685 CCC1OC1(C)CC 4.44949 1.091250 1.001420 1.6652 79.08 -0.2533 0.0892 0.3425 1301.8156 0.197569 -350.206091 -350.195998 -350.195054 -350.241370 36.224 -2014.483358 -2027.702462 -2040.150986 -1869.751544 9685 gdb_9686 CCC1OC1(C)CO 4.54275 1.106120 1.013930 2.0151 71.67 -0.2557 0.0841 0.3398 1236.5817 0.174704 -386.129155 -386.119582 -386.118638 -386.163597 34.528 -1829.872092 -1841.639769 -1852.902300 -1697.729992 9686 gdb_9687 CCN1CC1(C)CC 4.34264 1.093470 1.012710 1.0414 83.25 -0.2185 0.0834 0.3019 1307.7609 0.209836 -330.311445 -330.301410 -330.300466 -330.346143 36.815 -2068.323002 -2082.467055 -2095.508575 -1916.489042 9687 gdb_9688 CCN1CC1(C)CO 4.48921 1.094690 1.017840 1.7090 75.73 -0.2258 0.0730 0.2989 1248.5555 0.186722 -366.234000 -366.224322 -366.223377 -366.268265 35.377 -1883.392335 -1895.982675 -1907.837576 -1744.401601 9688 gdb_9689 COC1(C)CC1CO 3.42680 1.281720 1.109720 1.0211 72.14 -0.2439 0.0809 0.3248 1157.9907 0.174380 -386.110654 -386.100945 -386.100001 -386.145100 34.814 -1818.262548 -1829.944883 -1841.207415 -1686.122958 9689 gdb_9690 COC1CC1(C)CO 3.27112 1.341980 1.121130 1.5842 72.29 -0.2416 0.0688 0.3105 1145.4360 0.174701 -386.111048 -386.101500 -386.100555 -386.145018 34.625 -1818.509787 -1830.293151 -1841.555055 -1686.071502 9690 gdb_9691 COC1CC1(C)OC 3.92056 1.254350 1.202420 0.7472 72.23 -0.2346 0.0853 0.3199 1125.7567 0.173751 -386.103651 -386.094011 -386.093066 -386.137713 34.526 -1813.868103 -1825.593736 -1836.855640 -1681.487549 9691 gdb_9692 COC1CC1(O)CO 4.12350 1.242230 1.170410 2.4021 64.50 -0.2353 0.0655 0.3008 1087.7560 0.151338 -422.036365 -422.027240 -422.026296 -422.070107 33.029 -1635.312299 -1645.583367 -1655.659906 -1515.845881 9692 gdb_9693 OCC1CC1(O)CO 3.75962 1.282210 1.162710 1.7184 63.88 -0.2579 0.0502 0.3081 1078.3889 0.152038 -422.046861 -422.037542 -422.036598 -422.081406 33.299 -1641.898634 -1652.047964 -1662.124504 -1522.936105 9693 gdb_9694 CC1(CC=CC1)C#C 3.63621 1.573430 1.540960 0.6268 78.21 -0.2425 0.0237 0.2662 933.5231 0.153162 -310.651355 -310.643429 -310.642485 -310.683129 30.960 -1803.742618 -1814.767951 -1824.844490 -1683.809332 9694 gdb_9695 CC1(CC=CC1)C#N 3.61836 1.593070 1.558880 4.0524 72.85 -0.2580 0.0092 0.2672 907.2009 0.143083 -326.760627 -326.753077 -326.752132 -326.792225 28.775 -1723.707610 -1734.079706 -1743.562622 -1610.041257 9695 gdb_9696 CC1(CN=CN1)C#N 3.76990 1.667020 1.589090 3.8381 65.73 -0.2452 0.0096 0.2547 856.1798 0.120157 -358.868128 -358.860752 -358.859808 -358.899614 27.406 -1493.957112 -1502.660034 -1510.957586 -1392.975226 9696 gdb_9697 CC1(CN=CO1)C#C 3.53533 1.764750 1.626310 1.6262 66.85 -0.2545 0.0158 0.2703 852.4554 0.117986 -362.643523 -362.635925 -362.634980 -362.675477 28.222 -1513.890563 -1522.454806 -1530.751730 -1413.562541 9697 gdb_9698 CC1(CN=CO1)C#N 3.52319 1.790950 1.645750 3.1646 61.72 -0.2757 -0.0046 0.2711 827.3367 0.107563 -378.748395 -378.741126 -378.740182 -378.780173 26.228 -1431.094515 -1438.976028 -1446.680584 -1337.033426 9698 gdb_9699 NC1(CC=CC1)C#N 3.12258 1.803110 1.631010 2.9054 69.31 -0.2553 0.0086 0.2639 867.8156 0.132065 -342.803719 -342.796171 -342.795227 -342.835857 28.340 -1602.144056 -1611.628227 -1620.518775 -1495.193932 9699 gdb_9700 OC1(CC=CC1)C#C 3.83537 1.577380 1.559160 1.1510 71.27 -0.2437 0.0246 0.2683 895.1237 0.129269 -346.576100 -346.568366 -346.567422 -346.607850 29.825 -1620.186195 -1629.554277 -1638.444824 -1513.352788 9700 gdb_9701 OC1(CC=CC1)C#N 3.81522 1.595630 1.577130 3.3762 66.09 -0.2608 0.0085 0.2693 869.3266 0.119073 -362.683245 -362.675910 -362.674966 -362.714746 27.684 -1538.816475 -1547.545753 -1555.843305 -1438.204192 9701 gdb_9702 CC1(CC=CC1)C=O 3.57893 1.563730 1.528730 2.6786 72.67 -0.2409 -0.0173 0.2235 930.2889 0.152954 -347.831192 -347.823091 -347.822146 -347.865155 29.743 -1779.916101 -1790.830992 -1800.906904 -1661.100409 9702 gdb_9703 CC1(CN=CO1)C=O 3.37373 1.821090 1.637360 2.3652 60.93 -0.2538 -0.0409 0.2129 838.0946 0.117806 -399.823811 -399.816139 -399.815195 -399.856582 27.135 -1490.347053 -1498.864232 -1507.161784 -1390.275682 9703 gdb_9704 OC1(CC=CC1)C=O 3.81693 1.582980 1.570100 2.3298 65.85 -0.2494 -0.0349 0.2145 881.9387 0.129850 -383.761467 -383.753992 -383.753048 -383.793575 28.065 -1599.829803 -1609.359782 -1618.250330 -1492.965020 9704 gdb_9705 CC1(CCC=C1)C#C 3.55020 1.581780 1.525930 0.7957 79.03 -0.2434 0.0177 0.2611 943.1804 0.153202 -310.650655 -310.642600 -310.641656 -310.682704 31.078 -1803.303361 -1814.247746 -1824.324285 -1683.542641 9705 gdb_9706 CC1(CCC=C1)C#N 3.06738 1.788360 1.597270 4.0785 73.42 -0.2635 -0.0023 0.2612 899.0160 0.143005 -326.760014 -326.752308 -326.751364 -326.791962 28.936 -1723.322947 -1733.597151 -1743.080695 -1609.876222 9706 gdb_9707 CC1(CNC=N1)C#N 3.65185 1.701300 1.619580 5.4272 65.93 -0.2443 0.0030 0.2473 852.1274 0.120278 -358.868473 -358.861031 -358.860086 -358.900128 27.443 -1494.173603 -1502.835109 -1511.132033 -1393.297766 9707 gdb_9708 CC1(COC=N1)C#C 3.50519 1.748810 1.609550 1.5126 66.92 -0.2577 0.0118 0.2695 858.1067 0.118150 -362.640351 -362.632696 -362.631752 -362.672527 28.223 -1511.900104 -1520.428579 -1528.726131 -1411.711390 9708 gdb_9709 CC1(COC=N1)C#N 3.49875 1.773480 1.629430 4.0326 61.78 -0.2783 -0.0088 0.2695 832.6168 0.107832 -378.746940 -378.739637 -378.738693 -378.778868 26.164 -1430.181490 -1438.041668 -1445.746223 -1336.214527 9709 gdb_9710 CC1(NCC=C1)C#N 3.17044 1.824500 1.628560 3.3473 70.47 -0.2395 -0.0068 0.2327 870.6351 0.131213 -342.799133 -342.791480 -342.790536 -342.830945 28.574 -1599.266300 -1608.684582 -1617.575130 -1492.111608 9710 gdb_9711 CC1(OCC=C1)C#C 3.29914 1.797600 1.630250 1.5736 72.19 -0.2449 0.0065 0.2514 876.2298 0.128607 -346.570768 -346.562881 -346.561937 -346.602804 29.693 -1616.840317 -1626.112390 -1635.002937 -1510.186377 9711 gdb_9712 CC1(OCC=C1)C#N 3.30637 1.818390 1.648940 4.3967 66.86 -0.2658 -0.0136 0.2522 851.2043 0.118359 -362.678233 -362.670705 -362.669761 -362.710060 27.627 -1535.671400 -1544.279569 -1552.577120 -1435.263685 9712 gdb_9713 NC1(CCC=C1)C#N 3.58652 1.613180 1.556650 4.6970 70.49 -0.2524 -0.0075 0.2448 894.8554 0.131971 -342.801877 -342.794225 -342.793281 -342.833925 28.540 -1600.988185 -1610.407095 -1619.297642 -1493.981585 9713 gdb_9714 OC1(CCC=C1)C#C 3.23787 1.741440 1.589300 1.1301 71.94 -0.2479 0.0074 0.2553 887.3043 0.129458 -346.575629 -346.567772 -346.566827 -346.607648 29.898 -1619.890638 -1629.181536 -1638.071456 -1513.226031 9714 gdb_9715 OC1(CCC=C1)C#N 3.73788 1.600600 1.562610 3.8790 66.99 -0.2714 -0.0170 0.2545 877.8990 0.119126 -362.683109 -362.675619 -362.674675 -362.714916 27.818 -1538.731134 -1547.363148 -1555.660699 -1438.310869 9715 gdb_9716 CC1(CCC=C1)C=O 3.55080 1.568700 1.516020 2.8194 73.68 -0.2365 -0.0262 0.2102 937.6302 0.153222 -347.831725 -347.823656 -347.822712 -347.864396 29.816 -1780.250563 -1791.185535 -1801.262074 -1660.624130 9716 gdb_9717 CC1(COC=N1)C=O 3.14395 1.912050 1.655420 1.9337 61.61 -0.2493 -0.0342 0.2151 833.4332 0.118354 -399.823657 -399.816097 -399.815153 -399.855934 26.946 -1490.250416 -1498.837877 -1507.135428 -1389.869057 9717 gdb_9718 CC1(OCC=C1)C=O 3.77239 1.628500 1.565990 3.0102 67.04 -0.2338 -0.0347 0.1991 885.3362 0.128584 -383.753667 -383.745750 -383.744806 -383.786243 28.557 -1594.935233 -1604.187853 -1613.078400 -1488.364124 9718 gdb_9719 OC1(CCC=C1)C=O 3.87783 1.552850 1.541910 2.6445 66.67 -0.2505 -0.0404 0.2101 895.5582 0.130152 -383.762050 -383.754583 -383.753639 -383.793983 28.025 -1600.195641 -1609.730640 -1618.621187 -1493.221044 9719 gdb_9720 CC1(CCCC1)C#C 2.65584 1.901370 1.587980 0.5855 79.44 -0.2555 0.0579 0.3134 948.4715 0.177072 -311.858700 -311.850176 -311.849231 -311.891492 32.592 -1933.510851 -1945.938039 -1957.199943 -1800.845408 9720 gdb_9721 CC1(CCCC1)C#N 2.69195 1.906340 1.606500 3.9309 74.20 -0.3067 0.0398 0.3465 924.4715 0.166976 -327.968224 -327.960074 -327.959130 -328.000763 30.450 -1853.633976 -1865.406672 -1876.076207 -1727.187147 9721 gdb_9722 CC1(CCCN1)C#N 2.88833 1.834890 1.598000 4.7616 70.99 -0.2496 0.0338 0.2834 910.3853 0.155569 -344.005794 -343.997790 -343.996846 -344.038711 29.775 -1728.605317 -1739.580450 -1749.656989 -1608.773061 9722 gdb_9723 CC1(CCCO1)C#C 2.77771 1.964530 1.639090 1.4423 72.67 -0.2513 0.0460 0.2973 899.7006 0.152865 -347.781569 -347.773216 -347.772272 -347.814660 31.050 -1748.777222 -1759.533981 -1769.610521 -1629.414342 9723 gdb_9724 CC1(CCCO1)C#N 2.85065 1.942790 1.642610 4.0180 67.76 -0.2733 0.0288 0.3021 879.8673 0.142544 -363.889610 -363.881641 -363.880697 -363.922190 29.059 -1667.969750 -1678.078293 -1687.561836 -1554.663588 9724 gdb_9725 CC1(CCOC1)C#C 3.62506 1.543740 1.481940 0.9819 73.02 -0.2507 0.0527 0.3035 945.9598 0.153409 -347.777330 -347.769145 -347.768200 -347.810034 30.774 -1746.117211 -1756.979392 -1767.055304 -1626.511486 9725 gdb_9726 CC1(CCOC1)C#N 3.58126 1.568920 1.497540 3.1072 67.81 -0.2726 0.0337 0.3063 919.2779 0.143294 -363.885542 -363.877750 -363.876806 -363.917972 28.622 -1665.417044 -1675.636655 -1685.120199 -1552.016755 9726 gdb_9727 CC1(COCO1)C#C 3.48479 1.695990 1.563160 1.0297 66.06 -0.2599 0.0316 0.2915 885.6754 0.129184 -383.702932 -383.695030 -383.694086 -383.735343 29.209 -1563.098564 -1572.360596 -1581.251144 -1456.423916 9727 gdb_9728 CC1(COCO1)C#N 3.44947 1.726970 1.582110 2.9818 60.99 -0.2866 0.0112 0.2978 859.6673 0.118828 -399.809046 -399.801470 -399.800526 -399.841310 27.206 -1481.081882 -1489.659303 -1497.956854 -1380.692365 9728 gdb_9729 CC1(OCCO1)C#C 2.88025 2.066330 1.709810 1.1391 65.61 -0.2581 0.0405 0.2986 846.4477 0.128841 -383.706378 -383.698309 -383.697365 -383.739058 29.398 -1565.260960 -1574.418198 -1583.308746 -1458.755112 9729 gdb_9730 CC1(OCCO1)C#N 2.90699 2.078020 1.726810 3.4347 60.76 -0.2894 0.0227 0.3120 823.8258 0.118345 -399.812838 -399.805021 -399.804076 -399.845644 27.513 -1483.461396 -1491.887587 -1500.184511 -1383.411989 9730 gdb_9731 C1CCC(C1)(C#N)N 2.74430 1.900060 1.616460 2.8433 70.90 -0.2663 0.0290 0.2954 901.9288 0.156072 -344.012490 -344.004427 -344.003483 -344.045219 29.981 -1732.807118 -1743.745227 -1753.821767 -1612.856890 9731 gdb_9732 NC1(CCOC1)C#N 3.37989 1.655870 1.517920 4.2376 64.41 -0.2626 0.0233 0.2859 893.4728 0.131969 -379.924568 -379.916849 -379.915905 -379.957263 28.315 -1541.302039 -1550.678278 -1559.568825 -1434.445413 9732 gdb_9733 C#CC1(CCCC1)O 3.79535 1.503050 1.471370 1.1037 73.24 -0.2588 0.0412 0.3000 954.1421 0.153374 -347.784939 -347.776699 -347.775755 -347.817812 31.362 -1750.891927 -1761.719595 -1771.796134 -1631.392251 9733 gdb_9734 C1CCC(C1)(C#N)O 3.75385 1.520780 1.485770 3.5882 68.00 -0.2964 0.0222 0.3186 928.2423 0.143182 -363.892389 -363.884562 -363.883617 -363.924941 29.212 -1669.713598 -1679.911246 -1689.394163 -1556.389865 9734 gdb_9735 OC1(CCOC1)C#C 3.97697 1.540130 1.491500 1.5176 66.32 -0.2467 0.0311 0.2778 904.9551 0.129280 -383.701937 -383.693868 -383.692924 -383.734548 29.761 -1562.474192 -1571.631431 -1580.521979 -1455.925046 9735 gdb_9736 OC1(CCOC1)C#N 3.92551 1.559760 1.504460 2.2713 61.26 -0.2660 0.0111 0.2771 879.7496 0.118971 -399.807709 -399.800004 -399.799060 -399.840419 27.664 -1480.242903 -1488.739375 -1497.036926 -1380.133254 9736 gdb_9737 CC1(CCCC1)C=O 3.16606 1.593210 1.496320 2.7968 74.19 -0.2429 -0.0164 0.2265 975.7123 0.177012 -349.036161 -349.027600 -349.026656 -349.069507 31.455 -1908.193373 -1920.596716 -1931.859248 -1775.619547 9737 gdb_9738 CC1(CCCO1)C=O 2.90267 1.886900 1.583240 2.0813 67.72 -0.2373 -0.0242 0.2131 902.1824 0.152729 -384.963366 -384.955099 -384.954155 -384.996584 29.948 -1726.180623 -1736.990720 -1747.067260 -1606.641413 9738 gdb_9739 CC1(CCOC1)C=O 3.68085 1.505450 1.441290 2.2128 68.04 -0.2501 -0.0208 0.2294 950.0218 0.153414 -384.957318 -384.949218 -384.948274 -384.990481 29.466 -1722.385448 -1733.300340 -1743.376879 -1602.811726 9739 gdb_9740 CC1(COCO1)C=O 3.15806 1.856660 1.589660 2.3270 60.47 -0.2488 -0.0321 0.2166 863.2875 0.128941 -420.884193 -420.876207 -420.875263 -420.917078 28.193 -1540.165620 -1549.374314 -1558.264862 -1433.532388 9740 gdb_9741 CC1(OCCO1)C=O 3.78308 1.631340 1.557660 3.5120 61.24 -0.2422 -0.0305 0.2117 884.4507 0.128564 -420.886641 -420.878556 -420.877612 -420.919780 28.498 -1541.701762 -1550.848333 -1559.738880 -1435.227917 9741 gdb_9742 C1CCC(C1)(C=O)O 4.07553 1.471440 1.412760 2.3884 68.39 -0.2644 -0.0337 0.2308 955.7934 0.153790 -384.970246 -384.962318 -384.961373 -385.003159 29.641 -1730.497885 -1741.520708 -1751.596620 -1610.767285 9742 gdb_9743 OC1(CCOC1)C=O 4.05822 1.499440 1.452290 1.4655 61.66 -0.2637 -0.0400 0.2237 908.8094 0.130160 -420.887735 -420.880179 -420.879235 -420.920217 27.807 -1542.388257 -1551.866780 -1560.757328 -1435.502139 9743 gdb_9744 CC1(CO)CC=CC1 3.14207 1.639570 1.486570 1.4729 75.02 -0.2356 0.0295 0.2651 966.8548 0.177192 -349.016731 -349.008427 -349.007482 -349.049049 32.105 -1896.000873 -1908.565486 -1919.827390 -1762.781968 9744 gdb_9745 CC1(CO)CN=CO1 3.52422 1.686390 1.552960 0.5348 63.56 -0.2512 0.0183 0.2695 889.7035 0.142359 -401.016134 -401.008238 -401.007294 -401.048490 29.216 -1610.688846 -1620.842569 -1630.326113 -1496.986098 9745 gdb_9746 CCC1(C)CC=CC1 3.55723 1.475420 1.399030 0.1426 82.17 -0.2342 0.0313 0.2656 1042.6584 0.200566 -313.092561 -313.084009 -313.083065 -313.125078 33.389 -2079.918114 -2094.104837 -2106.553361 -1933.709144 9746 gdb_9747 CCC1(C)CN=CO1 3.50559 1.622590 1.514280 1.9542 70.76 -0.2442 0.0283 0.2725 950.7639 0.165588 -365.092129 -365.083856 -365.082911 -365.124933 30.745 -1794.709625 -1806.404511 -1817.073419 -1668.173063 9747 gdb_9748 CCC1(O)CC=CC1 3.76400 1.501910 1.408500 1.3844 75.25 -0.2374 0.0307 0.2681 1000.4762 0.176642 -349.021746 -349.013342 -349.012397 -349.054300 32.382 -1899.147831 -1911.649693 -1922.911597 -1766.077017 9748 gdb_9749 COC1(C)CC=CC1 3.66527 1.562300 1.488050 0.9897 75.57 -0.2374 0.0279 0.2653 972.6219 0.176537 -349.010128 -349.001798 -349.000854 -349.042547 31.883 -1891.857431 -1904.405729 -1915.668260 -1758.701904 9749 gdb_9750 COC1(C)CN=CO1 3.57342 1.754090 1.632900 2.4413 64.21 -0.2547 0.0244 0.2791 877.3940 0.141682 -401.014611 -401.006652 -401.005708 -401.046885 29.167 -1609.733150 -1619.847340 -1629.330884 -1495.978946 9750 gdb_9751 OCC1(O)CC=CC1 3.49628 1.619470 1.493070 2.2533 68.15 -0.2356 0.0291 0.2647 925.1977 0.153709 -384.946682 -384.938661 -384.937717 -384.978944 30.736 -1715.711262 -1726.675727 -1736.752267 -1595.572154 9751 gdb_9752 CC1(CO)CCC=C1 3.16107 1.610650 1.472550 1.6035 75.71 -0.2379 0.0161 0.2539 978.6020 0.177250 -349.016525 -349.008088 -349.007144 -349.049125 32.219 -1895.871606 -1908.352760 -1919.615292 -1762.829658 9752 gdb_9753 CC1(CO)COC=N1 3.56583 1.650970 1.523390 1.9266 64.12 -0.2515 0.0116 0.2631 898.0850 0.142722 -401.013469 -401.005624 -401.004680 -401.045797 28.983 -1609.016535 -1619.202261 -1628.685804 -1495.296216 9753 gdb_9754 CC1(CO)OCC=C1 3.40772 1.695930 1.543410 2.5514 69.13 -0.2349 0.0096 0.2445 913.9491 0.153274 -384.943735 -384.935663 -384.934718 -384.976027 30.453 -1713.861993 -1724.794455 -1734.870367 -1593.741711 9754 gdb_9755 CCC1(C)CCC=C1 3.08414 1.585010 1.449880 0.1472 83.02 -0.2347 0.0278 0.2625 1034.0367 0.200582 -313.092383 -313.083666 -313.082722 -313.125250 33.570 -2079.806417 -2093.889601 -2106.338125 -1933.817076 9755 gdb_9756 CCC1(C)COC=N1 3.57246 1.571480 1.480860 1.3446 71.30 -0.2466 0.0248 0.2714 963.6098 0.165717 -365.087818 -365.079510 -365.078565 -365.120764 30.726 -1792.004434 -1803.677357 -1814.346265 -1665.556978 9756 gdb_9757 CCC1(C)OCC=C1 3.39966 1.617460 1.500000 1.3546 76.49 -0.2293 0.0194 0.2487 978.5952 0.176060 -349.018527 -349.009946 -349.009002 -349.051427 32.265 -1897.127879 -1909.518672 -1920.781204 -1764.274184 9757 gdb_9758 CCC1(O)CCC=C1 3.78844 1.480930 1.394720 1.2123 76.22 -0.2448 0.0160 0.2608 1013.6886 0.176633 -349.021748 -349.013132 -349.012188 -349.054604 32.624 -1899.149086 -1911.517916 -1922.780447 -1766.267780 9758 gdb_9759 COC1(C)CCC=C1 3.12274 1.719700 1.560780 0.9574 76.58 -0.2422 0.0163 0.2585 958.3728 0.176322 -349.010336 -349.001762 -349.000818 -349.043328 32.128 -1891.987953 -1904.383138 -1915.645670 -1759.191989 9759 gdb_9760 COC1(C)OCC=C1 3.47017 1.742570 1.618710 0.7881 69.38 -0.2495 0.0132 0.2627 904.6323 0.152315 -384.941654 -384.933417 -384.932473 -384.974085 30.573 -1712.556147 -1723.385070 -1733.461610 -1592.523088 9760 gdb_9761 OCC1(O)CCC=C1 3.88414 1.520500 1.422110 2.2027 69.15 -0.2391 0.0264 0.2654 954.1057 0.153757 -384.946468 -384.938320 -384.937376 -384.978981 30.830 -1715.576976 -1726.461747 -1736.538286 -1595.595372 9761 gdb_9762 CC1(CCCC1)CO 2.88708 1.650670 1.455910 1.3366 76.94 -0.2631 0.0701 0.3332 1012.1329 0.200987 -350.221776 -350.212779 -350.211835 -350.255296 33.851 -2024.325836 -2038.232691 -2050.681214 -1878.490235 9762 gdb_9763 CC1(CO)CCCO1 3.09132 1.657960 1.535450 2.7184 70.27 -0.2440 0.0753 0.3193 958.7160 0.177503 -386.153317 -386.144975 -386.144031 -386.185982 31.769 -1845.033965 -1857.574105 -1868.836636 -1711.776781 9763 gdb_9764 CC1(CO)CCOC1 3.17640 1.623740 1.437250 1.7827 70.17 -0.2463 0.0710 0.3173 976.2071 0.177325 -386.143089 -386.134491 -386.133547 -386.176116 32.030 -1838.615803 -1850.995300 -1862.257832 -1705.585777 9764 gdb_9765 CC1(CO)COCO1 3.21545 1.694960 1.555420 1.6757 63.12 -0.2541 0.0826 0.3367 911.7197 0.153629 -422.075615 -422.067476 -422.066532 -422.108170 30.118 -1659.942028 -1670.831819 -1680.908358 -1539.730756 9765 gdb_9766 CC1(OCCO1)CO 2.61452 2.165800 1.690220 1.8121 63.32 -0.2445 0.0787 0.3231 868.7740 0.153372 -422.080093 -422.071946 -422.071002 -422.112483 30.354 -1662.752013 -1673.636784 -1683.713324 -1542.437202 9766 gdb_9767 CCC1(CCCC1)C 3.47009 1.399940 1.332380 0.0402 83.90 -0.2951 0.0718 0.3669 1108.7684 0.224451 -314.298441 -314.289284 -314.288340 -314.331855 35.109 -2208.767047 -2224.351233 -2237.985748 -2049.749991 9767 gdb_9768 CCC1(C)CCCO1 3.08230 1.583210 1.488940 1.4087 77.59 -0.2382 0.0788 0.3171 1024.3627 0.200327 -350.227340 -350.218472 -350.217528 -350.260811 33.572 -2027.817296 -2041.805099 -2054.253623 -1881.950947 9768 gdb_9769 CCC1(C)CCOC1 3.49734 1.423590 1.382090 1.5098 76.97 -0.2448 0.0756 0.3203 1057.0689 0.200813 -350.218581 -350.209736 -350.208792 -350.252204 33.236 -2022.320945 -2036.323181 -2048.771704 -1876.549977 9769 gdb_9770 CCC1(C)COCO1 3.15395 1.644330 1.515320 1.1766 70.36 -0.2501 0.0822 0.3323 972.7256 0.176582 -386.150673 -386.142040 -386.141096 -386.183897 31.830 -1843.374831 -1855.732366 -1866.994897 -1710.468425 9770 gdb_9771 CCC1(OCCO1)C 2.70700 1.997680 1.620380 0.8597 70.32 -0.2473 0.0839 0.3312 929.9237 0.176192 -386.157019 -386.148374 -386.147430 -386.189978 32.113 -1847.357003 -1859.707008 -1870.969539 -1714.284307 9771 gdb_9772 CCC1(CCCC1)O 3.63689 1.424970 1.354820 1.3079 77.22 -0.2581 0.0681 0.3261 1063.6760 0.200803 -350.229944 -350.221092 -350.220148 -350.263489 33.873 -2029.451330 -2043.449173 -2055.897697 -1883.631416 9772 gdb_9773 CCC1(O)CCOC1 3.77350 1.471690 1.372840 1.7454 70.20 -0.2411 0.0613 0.3024 1010.5890 0.176687 -386.148034 -386.139313 -386.138369 -386.181324 32.353 -1841.718835 -1854.021149 -1865.283680 -1708.853844 9773 gdb_9774 CC1(CCCC1)OC 3.04820 1.668110 1.478020 1.0010 77.60 -0.2447 0.0797 0.3244 1009.8247 0.200420 -350.217769 -350.208877 -350.207933 -350.251479 33.521 -2021.811408 -2035.784151 -2048.232674 -1876.095033 9774 gdb_9775 COC1(C)CCCO1 3.21127 1.749340 1.557050 0.5004 70.53 -0.2556 0.0858 0.3415 948.2129 0.176803 -386.153576 -386.145008 -386.144064 -386.186784 31.820 -1845.196490 -1857.594812 -1868.857344 -1712.280043 9775 gdb_9776 COC1(C)CCOC1 3.49901 1.511180 1.481710 1.0289 70.38 -0.2425 0.0847 0.3272 985.6545 0.176830 -386.134928 -386.126368 -386.125424 -386.168321 31.683 -1833.494702 -1845.898045 -1857.160576 -1700.694345 9776 gdb_9777 C1CCC(C1)(CO)O 3.75443 1.458710 1.381800 2.1435 70.35 -0.2526 0.0646 0.3172 1002.2004 0.177772 -386.154689 -386.146264 -386.145320 -386.187560 32.226 -1845.894907 -1858.382964 -1869.645495 -1712.766990 9777 gdb_9778 OCC1(O)CCOC1 3.49754 1.586510 1.433480 2.3877 63.11 -0.2436 0.0596 0.3032 940.0381 0.154033 -422.072856 -422.064681 -422.063737 -422.105651 30.519 -1658.210730 -1669.077931 -1679.154471 -1538.150061 9778 gdb_9779 CC(C#C)C1(C)CC1 2.89015 1.565680 1.386010 0.5489 80.24 -0.2583 0.0534 0.3117 1031.3587 0.174714 -311.830634 -311.821424 -311.820480 -311.863868 34.980 -1915.899184 -1927.895901 -1939.158432 -1783.511100 9779 gdb_9780 CC(C#C)C1(C)CO1 2.99314 1.756220 1.348660 1.7250 72.86 -0.2537 0.0509 0.3046 979.2953 0.150571 -347.754791 -347.745768 -347.744824 -347.788285 33.346 -1731.973786 -1742.310114 -1752.386653 -1612.863792 9780 gdb_9781 CC(C#C)C1(O)CC1 3.03554 1.628620 1.404310 1.0128 73.33 -0.2516 0.0449 0.2964 979.1464 0.151102 -347.757941 -347.749089 -347.748145 -347.790829 33.627 -1733.950439 -1744.394071 -1754.470611 -1614.460175 9781 gdb_9782 CC(C#N)C1(C)CC1 2.89974 1.579390 1.399940 3.9251 75.05 -0.2880 0.0351 0.3231 1005.2221 0.164511 -327.939969 -327.931107 -327.930162 -327.973078 32.876 -1835.903709 -1847.229619 -1857.898527 -1709.814560 9782 gdb_9783 CC(C#N)C1(C)CN1 2.90367 1.854610 1.330870 3.3045 71.33 -0.2539 0.0250 0.2789 966.2338 0.153213 -343.980459 -343.971753 -343.970809 -344.013570 31.940 -1712.707377 -1723.241998 -1733.318537 -1592.996857 9783 gdb_9784 CC(C#N)C1(C)CO1 2.98973 1.783480 1.368870 4.1574 67.76 -0.2775 0.0316 0.3090 951.0738 0.140342 -363.863260 -363.854593 -363.853648 -363.896556 31.257 -1651.434888 -1661.105429 -1670.588345 -1538.578022 9784 gdb_9785 CC(C#N)C1(O)CC1 3.01467 1.614440 1.400930 4.9733 68.20 -0.2772 0.0333 0.3105 965.0221 0.140624 -363.863207 -363.854600 -363.853656 -363.896141 31.756 -1651.401630 -1661.109822 -1670.593365 -1538.317606 9785 gdb_9786 CC1(CC1)C(N)C#N 2.91442 1.816800 1.333750 2.7310 71.65 -0.2677 0.0280 0.2957 967.2060 0.153700 -343.982816 -343.974098 -343.973154 -344.015777 32.367 -1714.186416 -1724.713507 -1734.790046 -1594.381770 9786 gdb_9787 CC1(CC1)C(O)C#C 2.99328 1.573200 1.410340 1.3754 73.22 -0.2628 0.0318 0.2946 986.7435 0.151041 -347.753323 -347.744257 -347.743313 -347.786565 33.801 -1731.052602 -1741.361948 -1751.438487 -1611.784477 9787 gdb_9788 CC1(CC1)C(O)C#N 2.92783 1.839910 1.341400 3.5384 67.86 -0.2939 0.0135 0.3074 946.6177 0.140957 -363.860817 -363.852274 -363.851329 -363.893586 31.553 -1649.901884 -1659.650236 -1669.133152 -1536.714320 9788 gdb_9789 CC1(CN1)C(N)C#N 3.02500 1.783110 1.348640 5.3377 68.02 -0.2593 0.0274 0.2867 946.7146 0.142481 -360.023277 -360.014800 -360.013856 -360.056012 31.398 -1590.971886 -1600.761026 -1610.244570 -1477.402797 9789 gdb_9790 CC1(CN1)C(O)C#C 3.13331 1.764690 1.343420 2.8208 69.55 -0.2564 0.0411 0.2975 950.6588 0.140554 -363.799320 -363.790851 -363.789907 -363.831858 32.113 -1611.311963 -1621.106751 -1630.590294 -1497.979445 9790 gdb_9791 CC1(CN1)C(O)C#N 3.15651 1.788350 1.351970 4.8254 64.55 -0.2757 0.0213 0.2969 924.4206 0.130267 -379.906936 -379.898835 -379.897890 -379.939299 29.988 -1530.237800 -1539.374331 -1548.264251 -1423.172842 9791 gdb_9792 CC1(CO1)C(N)C#N 3.07721 1.801250 1.349780 5.2980 64.34 -0.2670 0.0199 0.2869 929.1146 0.129554 -379.904457 -379.896029 -379.895085 -379.937237 30.763 -1528.682205 -1537.613541 -1546.504088 -1421.878918 9792 gdb_9793 CC1(CO1)C(O)C#C 3.16779 1.784190 1.350690 1.7548 65.79 -0.2673 0.0324 0.2997 932.2422 0.127560 -383.680973 -383.672497 -383.671553 -383.713621 31.598 -1549.319093 -1558.220936 -1567.111484 -1442.793166 9793 gdb_9794 CC1(CO1)C(O)C#N 3.00379 1.886860 1.340560 3.9645 60.88 -0.2821 0.0048 0.2869 911.4321 0.116625 -399.782761 -399.774332 -399.773388 -399.815725 30.075 -1464.587808 -1472.629964 -1480.927515 -1364.637547 9794 gdb_9795 NC(C#N)C1(N)CC1 3.06755 1.614240 1.430060 3.1927 68.29 -0.2464 0.0342 0.2806 950.6318 0.142817 -360.027714 -360.019122 -360.018178 -360.060511 31.950 -1593.756143 -1603.473120 -1612.956664 -1480.225960 9795 gdb_9796 NC(C#N)C1(O)CC1 3.03229 1.652150 1.403270 3.8609 64.87 -0.2717 0.0249 0.2966 939.9197 0.130109 -379.906246 -379.897806 -379.896862 -379.939165 31.008 -1529.804819 -1538.728624 -1547.619172 -1423.088756 9796 gdb_9797 NC1(CC1)C(O)C#N 3.05325 1.623110 1.434880 2.6875 64.91 -0.2581 0.0093 0.2674 933.4483 0.129918 -379.906189 -379.897720 -379.896776 -379.939033 31.218 -1529.769051 -1538.674658 -1547.565206 -1423.005924 9797 gdb_9798 OC(C#C)C1(O)CC1 3.12124 1.750260 1.356940 2.1503 66.15 -0.2517 0.0220 0.2737 933.0647 0.127497 -383.678912 -383.670317 -383.669373 -383.711622 32.422 -1548.025797 -1556.852967 -1565.743514 -1441.538775 9798 gdb_9799 OC(C#N)C1(O)CC1 3.06808 1.661700 1.419450 4.3522 61.16 -0.2865 0.0127 0.2992 918.4259 0.117151 -399.783721 -399.775367 -399.774423 -399.816634 30.296 -1465.190217 -1473.279435 -1481.576987 -1365.207953 9799 gdb_9800 CC(C=O)C1(C)CC1 2.66309 1.604780 1.355270 2.6823 75.10 -0.2401 -0.0199 0.2202 1036.3628 0.174541 -349.007313 -348.998011 -348.997066 -349.041592 33.881 -1890.090993 -1902.029352 -1913.291256 -1758.102633 9800 gdb_9801 CC(C=O)C1(C)CN1 2.89344 1.593840 1.304360 1.3594 71.70 -0.2426 -0.0296 0.2130 1022.2616 0.163188 -365.046381 -365.037255 -365.036311 -365.080335 32.994 -1766.002344 -1777.161964 -1787.831499 -1640.187417 9801 gdb_9802 CC(C=O)C1(C)CO1 2.98513 1.637260 1.296660 2.4459 67.94 -0.2457 -0.0243 0.2215 1001.0485 0.150544 -384.932550 -384.923504 -384.922559 -384.966622 32.227 -1706.843305 -1717.164573 -1727.240485 -1587.839988 9802 gdb_9803 CC(C=O)C1(O)CC1 2.92703 1.544160 1.331360 3.3481 68.18 -0.2371 -0.0180 0.2191 1007.4641 0.150797 -384.933577 -384.924554 -384.923609 -384.967570 32.731 -1707.487757 -1717.823458 -1727.899370 -1588.434867 9803 gdb_9804 CC1(CC1)C(O)C=O 3.48457 1.428350 1.376040 2.2508 68.24 -0.2642 -0.0373 0.2269 994.5048 0.151552 -384.938520 -384.929888 -384.928944 -384.971530 31.910 -1710.589534 -1721.170591 -1731.247130 -1590.919803 9804 gdb_9805 CC1(CN1)C(O)C=O 3.25363 1.601550 1.405550 3.6235 64.74 -0.2460 -0.0331 0.2129 950.8542 0.140356 -400.978180 -400.969712 -400.968768 -401.011280 30.956 -1586.872370 -1596.667158 -1606.150701 -1473.636488 9805 gdb_9806 CC1(CO1)C(O)C=O 3.34209 1.691790 1.298800 1.1211 60.83 -0.2672 -0.0436 0.2236 944.0571 0.127278 -420.861933 -420.853469 -420.852524 -420.895132 30.399 -1526.197269 -1535.106015 -1543.995935 -1419.761075 9806 gdb_9807 CC1(CC1)N(C)C=O 3.31588 1.454250 1.372350 3.8553 72.51 -0.2382 0.0292 0.2673 1017.2519 0.164223 -365.077003 -365.068070 -365.067126 -365.110387 32.543 -1785.217924 -1796.498654 -1807.168189 -1659.045317 9807 gdb_9808 OC(C=O)C1(O)CC1 3.36526 1.610840 1.353240 1.8476 61.13 -0.2597 -0.0416 0.2181 936.3545 0.127806 -420.861889 -420.853561 -420.852617 -420.894650 30.777 -1526.169659 -1535.163745 -1544.054293 -1419.458616 9808 gdb_9809 CC1(CC1)C(=O)C#C 3.56076 1.691130 1.269090 2.8056 72.73 -0.2603 -0.0569 0.2034 961.7110 0.128005 -346.576599 -346.568209 -346.567264 -346.609515 30.885 -1620.499322 -1629.455758 -1638.345678 -1514.397590 9809 gdb_9810 CC1(CC1)C(=O)C#N 3.56703 1.701460 1.275430 4.1643 67.37 -0.2907 -0.0843 0.2064 938.2275 0.117399 -362.677855 -362.669734 -362.668790 -362.710695 29.108 -1535.434202 -1543.670257 -1551.967809 -1435.662153 9810 gdb_9811 CC1(CN1)C(=O)C#C 3.60156 1.694890 1.275450 4.0287 68.86 -0.2518 -0.0631 0.1887 943.4911 0.116521 -362.610968 -362.602677 -362.601733 -362.644162 30.043 -1493.462007 -1501.591386 -1509.888938 -1393.912097 9811 gdb_9812 CC1(CN1)C(=O)C#N 3.63273 1.704530 1.275720 4.6008 63.68 -0.2738 -0.0914 0.1824 920.9599 0.105852 -378.711559 -378.703533 -378.702589 -378.744746 28.281 -1407.979594 -1415.386083 -1423.090638 -1314.802665 9812 gdb_9813 CC1(CO1)C(=O)C#C 3.20182 1.924940 1.324320 2.2706 64.87 -0.2647 -0.0669 0.1979 903.3007 0.103637 -382.496871 -382.488608 -382.487664 -382.529721 29.418 -1434.136051 -1441.394448 -1449.099004 -1341.107842 9813 gdb_9814 CC1(CO1)C(=O)C#N 3.22156 1.947660 1.336100 4.0202 59.87 -0.2944 -0.0956 0.1987 878.5823 0.093007 -398.596642 -398.588665 -398.587721 -398.629320 27.658 -1348.139081 -1354.687765 -1361.799324 -1261.380314 9814 gdb_9815 C#CC(=O)C1(CC1)O 3.70362 1.707440 1.292220 2.4771 66.11 -0.2562 -0.0631 0.1932 918.9089 0.103980 -382.499752 -382.491556 -382.490612 -382.532508 29.885 -1435.943905 -1443.244345 -1450.948900 -1342.856710 9815 gdb_9816 C1CC1(C(=O)C#N)O 3.72353 1.713120 1.297170 3.9450 60.80 -0.2851 -0.0896 0.1955 896.9730 0.093465 -398.600221 -398.592382 -398.591437 -398.632737 28.007 -1350.384935 -1357.020215 -1364.131147 -1263.524512 9816 gdb_9817 CC1(CC1)C(=O)C=O 3.24148 1.801890 1.282610 1.6925 66.59 -0.2481 -0.0918 0.1564 945.1734 0.128136 -383.749751 -383.741439 -383.740495 -383.783242 29.756 -1592.477907 -1601.482662 -1610.373209 -1486.480970 9817 gdb_9818 CC1(CN1)C(=O)C=O 2.91211 1.862330 1.465400 2.2970 62.10 -0.2448 -0.0956 0.1491 893.9453 0.116452 -399.785113 -399.776753 -399.775809 -399.818547 29.150 -1466.063709 -1474.149163 -1482.446714 -1366.408378 9818 gdb_9819 CC1(CO1)C(=O)C=O 2.95629 1.880510 1.457990 1.8604 58.59 -0.2539 -0.1049 0.1490 878.8815 0.103562 -419.665059 -419.656738 -419.655794 -419.698699 28.479 -1402.999682 -1410.221056 -1417.925611 -1310.211182 9819 gdb_9820 C1CC1(C(=O)C=O)O 3.29496 1.869990 1.353360 0.5660 60.06 -0.2500 -0.1030 0.1470 885.7809 0.104460 -419.675906 -419.668070 -419.667126 -419.708355 28.412 -1409.806273 -1417.331988 -1425.036543 -1316.270409 9820 gdb_9821 CC1(CC1)C(=O)CO 3.76634 1.447080 1.154430 3.3881 69.01 -0.2642 -0.0232 0.2410 1056.9621 0.151973 -384.949987 -384.941359 -384.940415 -384.983321 31.865 -1717.785180 -1728.368746 -1738.445286 -1598.318761 9821 gdb_9822 CC1(CN1)C(=O)CO 3.57503 1.510800 1.187230 4.0101 65.17 -0.2550 -0.0272 0.2278 1024.1362 0.140596 -400.988942 -400.980386 -400.979442 -401.022117 31.122 -1593.625621 -1603.365189 -1612.848732 -1480.436803 9822 gdb_9823 CC1(CO1)C(=O)CO 3.60849 1.521330 1.199690 2.8201 61.52 -0.2653 -0.0382 0.2271 1002.9774 0.127533 -420.870407 -420.861863 -420.860918 -420.903628 30.543 -1531.514781 -1540.373325 -1549.263245 -1425.092392 9823 gdb_9824 CCC(=O)C1(CC1)C 3.68464 1.422810 1.139170 2.5862 75.88 -0.2393 -0.0064 0.2329 1120.9038 0.175043 -349.025497 -349.016297 -349.015353 -349.059636 33.743 -1901.501617 -1913.503982 -1924.766513 -1769.425405 9824 gdb_9825 CCC(=O)C1(C)CN1 3.71949 1.430810 1.157640 2.5696 72.42 -0.2502 -0.0197 0.2305 1093.2996 0.163947 -365.068580 -365.059536 -365.058592 -365.102361 32.742 -1779.932416 -1791.143492 -1801.813027 -1654.008930 9825 gdb_9826 CCC(=O)C1(C)CO1 3.51386 1.500260 1.181400 1.6392 68.27 -0.2450 -0.0213 0.2237 1065.1469 0.150606 -384.947563 -384.938440 -384.937496 -384.981717 32.369 -1716.264098 -1726.537048 -1736.613587 -1597.312237 9826 gdb_9827 CCC(=O)C1(CC1)O 3.84700 1.429050 1.155490 2.2916 68.99 -0.2370 -0.0111 0.2260 1076.0795 0.151111 -384.950336 -384.941381 -384.940436 -384.984102 32.692 -1718.004180 -1728.382552 -1738.458464 -1598.808846 9827 gdb_9828 CC1(CC1)C(=O)NC 3.72873 1.493390 1.180840 3.4108 73.56 -0.2417 0.0369 0.2786 1072.1062 0.164857 -365.091717 -365.082654 -365.081710 -365.125513 32.960 -1794.451092 -1805.650245 -1816.319780 -1668.537018 9828 gdb_9829 CNC(=O)C1(C)CN1 3.78370 1.505640 1.191970 3.6395 70.02 -0.2451 0.0230 0.2680 1046.5364 0.153674 -381.135409 -381.126443 -381.125499 -381.169222 32.004 -1673.264044 -1683.634885 -1693.711424 -1553.738012 9829 gdb_9830 CNC(=O)C1(C)CO1 3.48443 1.585600 1.247230 2.1361 65.67 -0.2445 0.0226 0.2671 1011.9842 0.140626 -401.017735 -401.008831 -401.007887 -401.051446 31.316 -1611.693488 -1621.214682 -1630.698226 -1498.841015 9830 gdb_9831 CNC(=O)C1(CC1)O 3.86988 1.506510 1.202770 2.9394 66.46 -0.2379 0.0341 0.2720 1025.7790 0.141262 -401.019201 -401.010490 -401.009546 -401.052576 31.568 -1612.613416 -1622.255720 -1631.739263 -1499.550100 9831 gdb_9832 CC1(CC1)C(=O)OC 3.78542 1.552830 1.223360 1.6219 69.27 -0.2658 0.0172 0.2830 1030.0328 0.152412 -384.970167 -384.961365 -384.960421 -385.003672 31.588 -1730.448311 -1740.922692 -1750.999231 -1611.089197 9832 gdb_9833 COC(=O)C1(C)CN1 3.84087 1.564550 1.234660 2.1901 65.84 -0.2527 0.0032 0.2559 1005.2272 0.141215 -401.012074 -401.003388 -401.002444 -401.045488 30.650 -1608.141160 -1617.799151 -1627.282694 -1495.102316 9833 gdb_9834 COC(=O)C1(C)CO1 3.93514 1.558210 1.223420 2.8304 61.95 -0.2668 -0.0044 0.2623 995.4059 0.127973 -420.887579 -420.878917 -420.877972 -420.921303 30.119 -1542.290365 -1551.074864 -1559.964784 -1436.183613 9834 gdb_9835 COC(=O)C1(CC1)N 3.88999 1.557850 1.237060 1.9871 65.89 -0.2259 0.0165 0.2425 1005.0251 0.141167 -401.009617 -401.000862 -400.999918 -401.043071 31.365 -1606.599370 -1616.214063 -1625.697606 -1493.585627 9835 gdb_9836 COC(=O)C1(CC1)O 3.97578 1.553210 1.240840 1.8282 62.40 -0.2490 0.0086 0.2576 987.1423 0.128356 -420.892378 -420.883734 -420.882790 -420.925735 30.659 -1545.301781 -1554.097575 -1562.988122 -1438.964733 9836 gdb_9837 C1CC1(C(=O)CO)O 3.94324 1.451770 1.170420 3.1869 62.27 -0.2599 -0.0278 0.2321 1012.9176 0.128085 -420.874041 -420.865692 -420.864748 -420.906903 30.806 -1533.795148 -1542.776057 -1551.666605 -1427.147484 9837 gdb_9838 CC(CO)C1(C)CC1 3.16949 1.379580 1.168460 1.2793 77.71 -0.2596 0.0782 0.3378 1136.6374 0.198740 -350.191268 -350.181637 -350.180693 -350.225183 36.206 -2005.181792 -2018.690805 -2031.139329 -1859.594056 9838 gdb_9839 CC(CO)C1(C)CO1 3.16663 1.317990 1.239350 1.5827 70.40 -0.2596 0.0732 0.3329 1098.8849 0.174697 -386.121011 -386.111519 -386.110575 -386.155092 34.642 -1824.761659 -1836.580164 -1847.842695 -1692.393028 9839 gdb_9840 CC(CO)C1(O)CC1 3.31075 1.385810 1.156450 0.4118 70.48 -0.2557 0.0694 0.3252 1098.3362 0.175048 -386.117800 -386.108466 -386.107522 -386.151441 35.094 -1822.746728 -1834.664379 -1845.926910 -1690.101993 9840 gdb_9841 CC1(CC1)C(O)CO 3.35418 1.287800 1.247650 2.4968 70.69 -0.2519 0.0602 0.3121 1096.3676 0.175577 -386.122630 -386.113398 -386.112454 -386.156360 34.544 -1825.777596 -1837.759253 -1849.021784 -1693.188709 9841 gdb_9842 CC1(CN1)C(O)CO 3.33762 1.435110 1.196470 3.5385 67.16 -0.2509 0.0655 0.3164 1061.8833 0.164662 -402.164648 -402.155714 -402.154770 -402.197925 33.433 -1703.540098 -1714.819572 -1725.489108 -1577.044324 9842 gdb_9843 CC1(CO1)C(O)CO 3.54959 1.478810 1.185510 2.5247 63.44 -0.2555 0.0767 0.3322 1033.2695 0.152347 -422.052521 -422.043942 -422.042998 -422.085372 32.169 -1645.450335 -1656.064022 -1666.140561 -1525.424806 9843 gdb_9844 CCC(C)C1(C)CC1 3.04187 1.287640 1.217230 0.1083 84.90 -0.2614 0.0829 0.3443 1199.1636 0.222096 -314.272063 -314.262151 -314.261207 -314.306211 37.526 -2192.214614 -2207.325031 -2220.959546 -2033.658150 9844 gdb_9845 CCC(C)C1(C)CO1 3.16513 1.407100 1.181860 1.6621 77.78 -0.2573 0.0846 0.3419 1145.8854 0.198195 -350.196553 -350.186885 -350.185941 -350.230913 35.817 -2008.498177 -2021.983973 -2034.432496 -1863.189683 9845 gdb_9846 CCC(C)C1(O)CC1 3.20391 1.313660 1.227270 1.2529 77.96 -0.2350 0.0673 0.3023 1151.1779 0.197694 -350.196132 -350.186153 -350.185208 -350.230627 36.819 -2008.233995 -2021.524636 -2033.972532 -1863.010215 9846 gdb_9847 CCC(O)C1(C)CC1 3.21598 1.289350 1.237800 1.4954 77.96 -0.2581 0.0706 0.3287 1153.9356 0.198444 -350.199406 -350.189677 -350.188733 -350.233476 36.385 -2010.288460 -2023.735978 -2036.184501 -1864.797988 9847 gdb_9848 CCC(O)C1(C)CN1 3.38352 1.420980 1.153770 1.7455 74.42 -0.2366 0.0563 0.2929 1125.3249 0.187322 -366.241398 -366.231793 -366.230849 -366.275478 35.433 -1888.034646 -1900.670795 -1912.526323 -1748.927824 9848 gdb_9849 CCC(O)C1(C)CO1 3.45933 1.453760 1.170330 1.7344 70.88 -0.2606 0.0851 0.3458 1096.7741 0.175207 -386.128895 -386.119787 -386.118842 -386.162302 34.071 -1829.708940 -1841.768408 -1853.030312 -1696.917368 9849 gdb_9850 CCC(O)C1(O)CC1 3.43448 1.319120 1.236030 2.1689 71.02 -0.2541 0.0621 0.3163 1105.8633 0.175014 -386.127460 -386.118186 -386.117242 -386.161060 34.864 -1828.808465 -1840.763766 -1852.026298 -1696.138002 9850 gdb_9851 COC(C)C1(C)CC1 2.99664 1.569320 1.244210 1.1668 78.69 -0.2475 0.0842 0.3316 1099.7807 0.198099 -350.189488 -350.179783 -350.178839 -350.223681 35.879 -2004.064826 -2017.527404 -2029.975927 -1858.651538 9851 gdb_9852 COC(C)C1(C)CN1 3.16003 1.390760 1.315420 2.1476 75.04 -0.2408 0.0718 0.3126 1089.9849 0.186800 -366.230773 -366.221145 -366.220200 -366.265007 35.027 -1881.367363 -1893.989079 -1905.843979 -1742.357177 9852 gdb_9853 COC(C)C1(C)CO1 3.23207 1.379890 1.320760 1.5532 71.28 -0.2535 0.0822 0.3357 1074.8277 0.173739 -386.115305 -386.105642 -386.104698 -386.149823 34.472 -1821.181093 -1832.892293 -1844.154825 -1689.086683 9853 gdb_9854 COC(C)C1(O)CC1 3.08152 1.582970 1.248190 1.5740 71.43 -0.2494 0.0729 0.3223 1055.7758 0.174283 -386.114581 -386.105111 -386.104166 -386.148534 34.848 -1820.726776 -1832.559086 -1843.820990 -1688.277824 9854 gdb_9855 OCC(O)C1(O)CC1 3.54001 1.345740 1.235260 2.9873 63.59 -0.2493 0.0544 0.3037 1046.5145 0.152146 -422.049100 -422.040255 -422.039311 -422.082335 33.078 -1643.303626 -1653.750396 -1663.826936 -1523.519061 9855 gdb_9856 CC#CCC1(CC1)C 4.45858 0.970540 0.934930 0.2312 83.60 -0.2409 0.0593 0.3002 1361.1646 0.174917 -311.841789 -311.832108 -311.831164 -311.877438 34.454 -1922.899047 -1934.600207 -1945.862738 -1792.026397 9856 gdb_9857 CC#CCC1(C)CN1 4.47045 0.986930 0.950690 1.4657 80.06 -0.2394 0.0508 0.2902 1327.0527 0.163629 -327.883568 -327.874016 -327.873072 -327.919355 33.544 -1800.511574 -1811.404502 -1822.074038 -1676.102894 9857 gdb_9858 CC#CCC1(C)CO1 4.68163 0.986000 0.945250 1.6430 76.49 -0.2438 0.0553 0.2991 1312.3578 0.150809 -347.766970 -347.757503 -347.756559 -347.802678 32.846 -1739.616218 -1749.673932 -1759.750472 -1621.895529 9858 gdb_9859 CC#CCC1(CC1)O 4.83767 0.986100 0.957170 1.6549 76.57 -0.2436 0.0495 0.2931 1301.6428 0.151319 -347.767747 -347.758445 -347.757500 -347.802881 33.158 -1740.103792 -1750.265046 -1760.340958 -1622.022914 9859 gdb_9860 CC1(CC1)C#CC#C 5.59880 0.936800 0.861430 1.4655 89.52 -0.2280 -0.0095 0.2185 1335.2425 0.128242 -309.409039 -309.400482 -309.399537 -309.441979 31.771 -1652.029767 -1660.882036 -1669.771956 -1546.199119 9860 gdb_9861 CC1(CC1)C#CC#N 5.57538 0.937740 0.861550 5.7128 82.06 -0.2636 -0.0362 0.2274 1304.5891 0.118245 -325.510396 -325.502255 -325.501310 -325.543200 29.341 -1567.028025 -1575.252158 -1583.549082 -1467.489410 9861 gdb_9862 CC1(CN1)C#CC#C 5.85057 0.933220 0.858900 2.2578 85.31 -0.2354 -0.0153 0.2202 1318.4040 0.116957 -325.446195 -325.437835 -325.436890 -325.479012 30.732 -1526.741320 -1534.828028 -1543.124952 -1427.210862 9862 gdb_9863 CC1(CN1)C#CC#N 5.82145 0.934090 0.858910 6.1679 77.76 -0.2680 -0.0421 0.2258 1288.0466 0.106841 -341.546621 -341.538649 -341.537705 -341.579315 28.405 -1441.155367 -1448.596369 -1456.300924 -1347.925100 9863 gdb_9864 CC1(CO1)C#CC#C 5.97806 0.936350 0.860120 1.7587 81.17 -0.2457 -0.0276 0.2181 1297.6829 0.103983 -345.328876 -345.320551 -345.319607 -345.361723 30.117 -1465.393530 -1472.613648 -1480.318204 -1372.619462 9864 gdb_9865 CC1(CO1)C#CC#N 5.95149 0.936830 0.859900 4.8184 73.67 -0.2839 -0.0550 0.2289 1267.8810 0.093895 -361.427874 -361.419953 -361.419009 -361.460574 27.763 -1378.911494 -1385.495946 -1392.607506 -1292.422556 9865 gdb_9866 C#CC#CC1(CC1)O 6.05871 0.928650 0.861860 1.2366 82.21 -0.2329 -0.0225 0.2104 1295.5460 0.104655 -345.329703 -345.321545 -345.320601 -345.362262 30.354 -1465.912480 -1473.237392 -1480.941948 -1372.957689 9866 gdb_9867 C1CC1(C#CC#N)O 6.03434 0.928770 0.861460 4.7842 74.82 -0.2668 -0.0492 0.2176 1265.6749 0.094489 -361.429837 -361.422067 -361.421123 -361.462270 28.050 -1380.143295 -1386.822500 -1393.934060 -1293.486812 9867 gdb_9868 CC1(CC1)C#CC=O 4.98340 0.938210 0.846260 4.2167 79.75 -0.2584 -0.0541 0.2043 1343.1877 0.128381 -346.576169 -346.567487 -346.566543 -346.610099 30.343 -1620.229493 -1629.002696 -1637.893244 -1514.764055 9868 gdb_9869 CC1(CN1)C#CC=O 5.41250 0.915800 0.836130 4.2280 75.47 -0.2615 -0.0606 0.2009 1335.8548 0.117025 -362.612660 -362.604125 -362.603181 -362.646661 29.399 -1494.523753 -1502.500019 -1510.797571 -1395.480242 9869 gdb_9870 CC1(CO1)C#CC=O 5.51762 0.915830 0.837570 2.8674 71.25 -0.2712 -0.0693 0.2018 1315.9548 0.104039 -382.494553 -382.486062 -382.485117 -382.528577 28.770 -1432.681486 -1439.796810 -1447.500738 -1340.389972 9870 gdb_9871 C1CC1(C#CC=O)O 5.32624 0.928390 0.844920 3.2806 72.74 -0.2611 -0.0609 0.2003 1303.3478 0.104629 -382.496683 -382.488366 -382.487422 -382.530175 29.089 -1434.018080 -1441.242591 -1448.947146 -1341.392731 9871 gdb_9872 CC1(CC1)NCC#N 4.83619 1.038500 0.964600 4.2512 72.96 -0.2386 0.0244 0.2631 1230.3370 0.153267 -343.972273 -343.963606 -343.962662 -344.005844 31.665 -1707.570588 -1718.129682 -1728.206222 -1588.148723 9872 gdb_9873 CC1(CC1)OCC#C 4.78000 1.096100 1.003250 1.3548 74.69 -0.2511 0.0363 0.2874 1207.7612 0.150515 -347.743483 -347.734536 -347.733592 -347.777326 32.923 -1724.877914 -1735.261933 -1745.338472 -1605.986921 9873 gdb_9874 CC1(CC1)OCC#N 3.48844 1.469110 1.276630 3.3326 68.27 -0.2691 0.0131 0.2822 1006.1896 0.140492 -363.850207 -363.841726 -363.840782 -363.884045 30.771 -1643.244013 -1653.031271 -1662.514814 -1530.727257 9874 gdb_9875 CC1(CC1)CCC#C 4.77296 0.980410 0.912490 0.8431 81.29 -0.2539 0.0591 0.3130 1324.9770 0.175113 -311.830363 -311.821216 -311.820272 -311.864148 34.285 -1915.729129 -1927.765379 -1939.027910 -1783.686802 9875 gdb_9876 CC1(CCC#C)CO1 5.00525 0.999880 0.929510 1.8297 73.98 -0.2586 0.0551 0.3137 1270.9828 0.150959 -347.756406 -347.747402 -347.746458 -347.790412 32.708 -1732.987213 -1743.335464 -1753.412003 -1614.198504 9876 gdb_9877 CC1(CC1)CCC#N 4.78783 0.981770 0.913680 4.2576 76.18 -0.2823 0.0388 0.3211 1294.2020 0.164965 -327.939461 -327.930701 -327.929757 -327.973060 32.135 -1835.584934 -1846.974850 -1857.644386 -1709.803265 9877 gdb_9878 CC1(CCC#N)CN1 4.92013 0.994750 0.927120 5.3050 72.76 -0.2573 0.0388 0.2961 1262.3914 0.153708 -343.982104 -343.973447 -343.972503 -344.015818 31.218 -1713.739629 -1724.304998 -1734.381538 -1594.407498 9878 gdb_9879 CC1(CCC#N)CO1 5.00765 1.004640 0.934370 4.2990 68.89 -0.2795 0.0347 0.3142 1237.4553 0.140727 -363.865093 -363.856452 -363.855507 -363.899001 30.591 -1652.585112 -1662.271969 -1671.754885 -1540.112281 9879 gdb_9880 C#CCCC1(CC1)O 5.17653 0.982240 0.924110 2.0185 74.12 -0.2407 0.0593 0.3000 1277.7399 0.150675 -347.753754 -347.744530 -347.743585 -347.787936 33.602 -1731.323059 -1741.533258 -1751.609170 -1612.644792 9880 gdb_9881 C1CC1(CCC#N)O 5.21425 0.984150 0.925580 5.3065 69.09 -0.2559 0.0411 0.2970 1246.4231 0.140594 -363.863048 -363.854271 -363.853327 -363.896863 31.407 -1651.301856 -1660.903371 -1670.386915 -1538.770667 9881 gdb_9882 CC1(CC1)OCC=O 4.83351 1.016600 0.941290 2.9053 69.10 -0.2546 -0.0268 0.2278 1256.1392 0.150145 -384.924694 -384.915647 -384.914703 -384.959390 31.911 -1701.913595 -1712.234235 -1722.310775 -1583.301843 9882 gdb_9883 CC1(CC1)CCC=O 4.76384 0.931480 0.866200 2.7851 76.42 -0.2476 -0.0191 0.2286 1362.6732 0.174901 -349.008067 -348.998873 -348.997928 -349.042721 33.086 -1890.564135 -1902.570265 -1913.832169 -1758.811091 9883 gdb_9884 CC1(CCC=O)CO1 4.95221 0.952530 0.882410 2.8503 69.19 -0.2511 -0.0218 0.2293 1305.7302 0.150804 -384.934233 -384.925216 -384.924272 -384.968995 31.488 -1707.899403 -1718.238869 -1728.315408 -1589.329067 9884 gdb_9885 CC1(CC1)CNC=O 4.49677 1.115150 1.050810 3.6597 73.18 -0.2478 0.0331 0.2809 1180.8223 0.164897 -365.082004 -365.073098 -365.072154 -365.116439 32.191 -1788.356097 -1799.653769 -1810.323304 -1662.843002 9885 gdb_9886 CC1(CNC=O)CN1 4.53127 1.163880 1.075770 3.3578 69.53 -0.2462 0.0337 0.2799 1134.7596 0.153871 -381.125502 -381.116790 -381.115846 -381.159823 31.117 -1667.047312 -1677.577541 -1687.654080 -1547.840055 9886 gdb_9887 CC1(CNC=O)CO1 4.64228 1.162130 1.077230 2.3971 65.87 -0.2541 0.0277 0.2818 1117.1983 0.140891 -401.008236 -400.999567 -400.998623 -401.042614 30.496 -1605.732780 -1615.401439 -1624.884982 -1493.298855 9887 gdb_9888 CC1(COC=N)CO1 3.94037 1.263640 1.196880 3.7294 66.55 -0.2577 0.0244 0.2821 1070.8183 0.140361 -400.974915 -400.966288 -400.965344 -401.008755 30.439 -1584.823553 -1594.518567 -1604.002110 -1472.052028 9888 gdb_9889 CC1(CC1)COC=O 4.94737 1.049700 0.985820 4.0326 69.93 -0.2737 0.0100 0.2837 1214.2721 0.152136 -384.953338 -384.944634 -384.943690 -384.987424 31.030 -1719.887962 -1730.423838 -1740.500378 -1600.893431 9889 gdb_9890 CC1(COC=O)CN1 3.98950 1.227310 1.150760 4.7527 65.63 -0.2598 0.0131 0.2729 1087.6794 0.141049 -400.996469 -400.987965 -400.987021 -401.030137 30.101 -1598.348882 -1608.121079 -1617.604623 -1485.469425 9890 gdb_9891 CC1(COC=O)CO1 4.02944 1.245050 1.167400 4.9007 61.99 -0.2738 0.0067 0.2805 1062.5174 0.128105 -420.877984 -420.869538 -420.868594 -420.911648 29.445 -1536.269416 -1545.189457 -1554.080004 -1430.125014 9891 gdb_9892 C1CC1(CCC=O)O 4.93033 0.933210 0.878420 1.8995 69.55 -0.2502 -0.0220 0.2282 1316.1506 0.151170 -384.932924 -384.924007 -384.923062 -384.967263 31.977 -1707.077994 -1717.480210 -1727.556122 -1588.242222 9892 gdb_9893 C1CC1(CNC=O)O 3.75857 1.523550 1.312770 4.6608 65.28 -0.2365 0.0118 0.2483 969.4090 0.142101 -401.010115 -401.002030 -401.001086 -401.042803 30.147 -1606.911870 -1616.946993 -1626.430537 -1493.417454 9893 gdb_9894 OC1(COC=N)CC1 3.76938 1.554480 1.329840 2.5735 65.85 -0.2325 0.0094 0.2419 960.6980 0.141929 -400.985038 -400.977147 -400.976203 -401.017408 29.755 -1591.175826 -1601.332687 -1610.816231 -1477.481863 9894 gdb_9895 C1CC1(COC=O)O 5.18066 1.120490 1.052480 3.3724 62.67 -0.2750 0.0056 0.2805 1121.9188 0.128497 -420.878499 -420.870137 -420.869193 -420.912203 29.787 -1536.592583 -1545.565335 -1554.455882 -1430.473281 9895 gdb_9896 CC1(CC1)OC=NC 4.74202 1.048470 0.985320 2.9177 76.43 -0.2457 0.0278 0.2735 1276.2794 0.162979 -365.047367 -365.038302 -365.037357 -365.081123 32.886 -1766.621068 -1777.818966 -1788.487874 -1640.681894 9896 gdb_9897 CC1(CC1)C#CCO 4.66898 0.881050 0.833190 1.2225 79.18 -0.2354 0.0350 0.2704 1433.5306 0.151708 -347.757540 -347.748175 -347.747231 -347.792719 33.095 -1733.698808 -1743.820528 -1753.897068 -1615.646167 9897 gdb_9898 CC1(CN1)C#CCO 4.74131 0.889210 0.828290 2.1424 74.74 -0.2433 0.0280 0.2713 1408.8688 0.140784 -363.798603 -363.789503 -363.788558 -363.833841 31.974 -1610.862039 -1620.260868 -1629.743784 -1499.223795 9898 gdb_9899 CC1(CO1)C#CCO 4.82854 0.897740 0.822600 0.9042 70.83 -0.2562 0.0197 0.2758 1389.0234 0.127787 -383.681887 -383.672827 -383.671882 -383.717077 31.357 -1549.892637 -1558.428014 -1567.317934 -1444.961837 9899 gdb_9900 CCC#CC1(CC1)C 4.50744 0.891160 0.845390 0.0593 86.03 -0.2250 0.0588 0.2838 1481.0851 0.175397 -311.842519 -311.832968 -311.832024 -311.877936 34.357 -1923.357128 -1935.139865 -1946.402396 -1792.338896 9900 gdb_9901 CCC#CC1(C)CN1 4.56467 0.902410 0.844160 1.8187 82.39 -0.2263 0.0439 0.2702 1453.2374 0.164146 -327.884270 -327.874826 -327.873882 -327.920322 33.436 -1800.952085 -1811.912785 -1822.582320 -1676.709696 9901 gdb_9902 CCC#CC1(C)CO1 4.91131 0.905770 0.818280 2.0270 78.36 -0.2436 0.0358 0.2795 1446.7985 0.151258 -347.764641 -347.755334 -347.754390 -347.799685 32.709 -1738.154749 -1748.312865 -1758.389405 -1620.017395 9902 gdb_9903 CCC#CC1(CC1)O 4.75116 0.886120 0.846150 1.6492 78.78 -0.2282 0.0434 0.2715 1439.2263 0.151715 -347.764450 -347.755244 -347.754300 -347.799298 33.117 -1738.034895 -1748.256389 -1758.332929 -1619.774549 9903 gdb_9904 C1CC1(C#CCO)O 4.89586 0.876990 0.834140 1.2442 71.53 -0.2405 0.0269 0.2674 1386.8453 0.128288 -383.682115 -383.673169 -383.672225 -383.716694 31.766 -1550.035709 -1558.642622 -1567.533170 -1444.721501 9904 gdb_9905 CC1(CC1)N=COC 5.27632 0.991360 0.903840 2.7137 78.72 -0.2255 0.0253 0.2508 1334.9848 0.163320 -365.044865 -365.035708 -365.034764 -365.079054 32.882 -1765.051040 -1776.191207 -1786.860743 -1639.383578 9905 gdb_9906 CC1(CC1)OCCO 4.10977 1.098500 1.038270 2.2461 71.89 -0.2553 0.0822 0.3374 1226.8586 0.175242 -386.116345 -386.107165 -386.106221 -386.150672 33.736 -1821.833702 -1833.847989 -1845.110521 -1689.619438 9906 gdb_9907 CC1(CC1)CCCO 4.53864 0.865510 0.820540 1.3125 78.76 -0.2609 0.0806 0.3415 1477.8756 0.198978 -350.193488 -350.183767 -350.182823 -350.228257 35.572 -2006.574862 -2020.027400 -2032.475923 -1861.523019 9907 gdb_9908 CC1(CCCO)CO1 4.68431 0.883480 0.835890 2.6697 71.63 -0.2599 0.0784 0.3383 1419.9912 0.174814 -386.119837 -386.110259 -386.109315 -386.154830 34.016 -1824.024963 -1835.789502 -1847.052034 -1692.228621 9908 gdb_9909 CCCCC1(CC1)C 4.42444 0.866010 0.821250 0.1210 85.98 -0.2610 0.0853 0.3464 1545.8305 0.222440 -314.273441 -314.263527 -314.262583 -314.308312 36.824 -2193.079322 -2208.188483 -2221.822999 -2034.976546 9909 gdb_9910 CCCCC1(C)CO1 4.54523 0.884730 0.838460 1.7269 78.84 -0.2584 0.0875 0.3459 1485.9921 0.198303 -350.200035 -350.190266 -350.189322 -350.235102 35.268 -2010.683163 -2024.105581 -2036.554104 -1865.818318 9910 gdb_9911 CCCCC1(CC1)O 4.76407 0.862790 0.825340 1.4079 78.88 -0.2515 0.0754 0.3269 1501.6345 0.198569 -350.198828 -350.189140 -350.188196 -350.233562 35.780 -2009.925760 -2023.399005 -2035.847529 -1864.851954 9911 gdb_9912 CCCOC1(CC1)C 4.50712 0.962830 0.901330 0.9513 79.34 -0.2429 0.0897 0.3327 1411.6510 0.198057 -350.193362 -350.183628 -350.182684 -350.228248 35.519 -2006.495796 -2019.940176 -2032.388699 -1861.517371 9912 gdb_9913 CCOCC1(CC1)C 4.49236 0.972940 0.921190 0.8418 79.87 -0.2491 0.0853 0.3344 1390.4564 0.198321 -350.193179 -350.183444 -350.182500 -350.228029 35.223 -2006.380961 -2019.824714 -2032.273238 -1861.379947 9913 gdb_9914 CCOCC1(C)CN1 4.56418 1.049540 0.931200 2.4932 76.02 -0.2341 0.0821 0.3162 1331.6317 0.187373 -366.236909 -366.227361 -366.226417 -366.271545 34.218 -1885.217759 -1897.889675 -1909.745203 -1746.459831 9914 gdb_9915 CCOCC1(C)CO1 4.75902 0.982800 0.922150 2.3232 72.74 -0.2554 0.0838 0.3392 1346.2771 0.174223 -386.117501 -386.107984 -386.107040 -386.152321 33.612 -1822.559102 -1834.361919 -1845.624451 -1690.654201 9915 gdb_9916 CCOCC1(CC1)O 4.91598 0.976510 0.933720 1.9507 72.85 -0.2429 0.0810 0.3239 1339.2308 0.174969 -386.119058 -386.109753 -386.108809 -386.153472 33.828 -1823.536134 -1835.471983 -1846.734514 -1691.376463 9916 gdb_9917 CC1(CC1)CCOC 4.61402 0.912960 0.860800 1.0231 79.42 -0.2495 0.0852 0.3348 1444.1361 0.198669 -350.186278 -350.176595 -350.175651 -350.221046 35.044 -2002.050522 -2015.526905 -2027.975429 -1856.998051 9917 gdb_9918 COCCC1(C)CO1 4.76024 0.932040 0.878500 1.3197 72.28 -0.2526 0.0883 0.3409 1386.3971 0.174489 -386.112513 -386.102958 -386.102014 -386.147578 33.504 -1819.429088 -1831.208059 -1842.470590 -1687.677925 9918 gdb_9919 COCCC1(CC1)O 4.96878 0.908310 0.865280 1.9068 72.30 -0.2546 0.0697 0.3243 1400.8810 0.174734 -386.110990 -386.101507 -386.100563 -386.145629 34.045 -1818.473391 -1830.297543 -1841.560075 -1686.454910 9919 gdb_9920 C1CC1(CCCO)O 4.89398 0.862530 0.825100 1.7889 71.68 -0.2530 0.0745 0.3275 1433.2885 0.175151 -386.118906 -386.109430 -386.108486 -386.153483 34.498 -1823.440753 -1835.269297 -1846.531829 -1691.383366 9920 gdb_9921 CC1(C#C)C(O)C1O 3.28792 1.487860 1.445310 2.2600 67.90 -0.2283 0.0367 0.2650 950.4023 0.127134 -383.679970 -383.671008 -383.670064 -383.713071 32.982 -1548.689702 -1557.286575 -1566.177123 -1442.448036 9921 gdb_9922 CC1(C#N)C(N)C1N 3.10148 1.510250 1.435230 5.2817 69.92 -0.2307 0.0379 0.2686 967.3922 0.142385 -360.031565 -360.022530 -360.021586 -360.064797 32.700 -1596.172680 -1605.611671 -1615.095214 -1482.915464 9922 gdb_9923 CC1(C#N)C(N)C1O 3.25155 1.497100 1.454120 4.9009 66.01 -0.2493 0.0295 0.2787 942.0939 0.130154 -379.913551 -379.904983 -379.904039 -379.946365 31.158 -1534.388772 -1543.232256 -1552.122804 -1427.606820 9923 gdb_9924 CC1(C#N)C(O)C1O 3.27791 1.504020 1.460000 4.6864 62.56 -0.2584 0.0187 0.2771 923.3324 0.116970 -399.787971 -399.779361 -399.778417 -399.820979 30.775 -1467.857130 -1475.785706 -1484.083258 -1367.934479 9924 gdb_9925 CC1C(C)C1(C)C#C 2.87499 1.485160 1.375090 1.0401 82.57 -0.2319 0.0583 0.2902 1059.3836 0.174149 -311.833739 -311.824018 -311.823074 -311.867396 35.951 -1917.847599 -1929.523659 -1940.786191 -1785.724952 9925 gdb_9926 CC1C(C)C1(C)C#N 2.86055 1.501740 1.389850 4.5080 76.85 -0.2716 0.0402 0.3118 1031.8054 0.164141 -327.943066 -327.933745 -327.932801 -327.976543 33.680 -1837.847104 -1848.884987 -1859.554523 -1711.988879 9926 gdb_9927 CC1C(C)C1(N)C#N 2.98516 1.521790 1.392240 3.4622 73.72 -0.2659 0.0317 0.2975 1004.9472 0.153128 -343.989904 -343.980743 -343.979798 -344.023168 33.238 -1718.634199 -1728.883304 -1738.959216 -1599.019689 9927 gdb_9928 CC1C(C)C1(O)C#C 3.06292 1.525370 1.384910 1.1091 75.75 -0.2338 0.0355 0.2693 1010.9317 0.150355 -347.758724 -347.749304 -347.748360 -347.792110 34.666 -1734.441779 -1744.528986 -1754.605525 -1615.264014 9928 gdb_9929 CC1C(C)C1(O)C#N 3.04632 1.540850 1.397490 3.9382 70.11 -0.2704 0.0159 0.2863 984.5389 0.140223 -363.865813 -363.856801 -363.855857 -363.898985 32.445 -1653.036919 -1662.490969 -1671.974513 -1540.102241 9929 gdb_9930 CC1C(N)C1(N)C#N 3.10370 1.535710 1.420810 4.9257 70.13 -0.2284 0.0281 0.2565 969.6207 0.142281 -360.030268 -360.021275 -360.020331 -360.063400 32.642 -1595.358801 -1604.824147 -1614.307691 -1482.038834 9930 gdb_9931 CC1C(N)C1(O)C#N 3.18078 1.565920 1.420740 6.0689 66.44 -0.2488 0.0224 0.2712 947.9180 0.129891 -379.912291 -379.903785 -379.902840 -379.944891 31.234 -1533.598111 -1542.480500 -1551.370420 -1426.681872 9931 gdb_9932 CC1C(O)C1(C)C#C 3.05430 1.497750 1.409180 1.8272 75.11 -0.2353 0.0508 0.2861 1003.0075 0.150443 -347.757634 -347.748207 -347.747263 -347.790979 34.695 -1733.757794 -1743.840608 -1753.917148 -1614.554302 9932 gdb_9933 CC1C(O)C1(C)C#N 3.04041 1.515140 1.424840 4.7865 69.57 -0.2718 0.0326 0.3044 975.4018 0.140298 -363.866392 -363.857327 -363.856383 -363.899613 32.482 -1653.400246 -1662.821039 -1672.304582 -1540.496317 9933 gdb_9934 CC1C(O)C1(N)C#N 3.13376 1.533620 1.425860 4.3914 66.27 -0.2459 0.0232 0.2691 951.0857 0.129644 -379.909128 -379.900405 -379.899461 -379.941929 31.797 -1531.613300 -1540.359520 -1549.250068 -1424.823190 9934 gdb_9935 CC1C(O)C1(O)C#C 3.23321 1.540990 1.413620 1.5453 68.57 -0.2330 0.0185 0.2514 956.7258 0.127170 -383.681767 -383.672873 -383.671929 -383.714674 32.895 -1549.817336 -1558.456880 -1567.347427 -1443.453933 9935 gdb_9936 CC1C(O)C1(O)C#N 3.20202 1.555760 1.424090 2.5665 63.13 -0.2593 -0.0024 0.2570 932.0289 0.116875 -399.786947 -399.778379 -399.777435 -399.819790 30.793 -1467.214561 -1475.169493 -1483.467044 -1367.188371 9936 gdb_9937 CC1N(C)C1(C)C#C 3.05144 1.505470 1.414760 1.7578 79.29 -0.2200 0.0488 0.2687 1023.7560 0.161779 -327.864144 -327.854483 -327.853538 -327.897841 35.260 -1788.322839 -1799.147369 -1809.816277 -1662.602666 9937 gdb_9938 CC1N(C)C1(C)C#N 3.03378 1.521510 1.429260 5.1193 73.62 -0.2422 0.0293 0.2715 997.0588 0.151640 -343.972266 -343.962975 -343.962031 -344.005771 33.112 -1707.566196 -1717.733724 -1727.810263 -1588.102915 9938 gdb_9939 NC1(C#N)C(O)C1O 3.47170 1.536170 1.464060 2.7550 59.20 -0.2624 0.0046 0.2670 891.4673 0.106946 -415.837648 -415.829805 -415.828861 -415.869524 29.161 -1350.425723 -1357.946419 -1365.650974 -1256.170107 9939 gdb_9940 NC1C(N)C1(N)C#N 3.16338 1.531520 1.425260 4.0566 66.96 -0.2274 0.0200 0.2474 945.5549 0.131565 -376.076337 -376.067468 -376.066524 -376.109339 32.224 -1475.663342 -1484.317319 -1493.207866 -1368.639172 9940 gdb_9941 NC1C(N)C1(O)C#N 3.35986 1.559380 1.440780 5.1045 63.38 -0.2397 0.0176 0.2573 916.2736 0.119396 -395.957319 -395.949151 -395.948207 -395.989467 30.398 -1413.249414 -1421.454722 -1429.752274 -1312.426916 9941 gdb_9942 NC1C(O)C1(N)C#N 3.41539 1.517050 1.456910 3.5590 63.15 -0.2463 0.0157 0.2620 914.9622 0.119213 -395.958037 -395.949709 -395.948765 -395.990434 30.601 -1413.699966 -1421.804872 -1430.102424 -1313.033717 9942 gdb_9943 NC1C(O)C1(O)C#N 3.53204 1.546970 1.469800 4.7891 58.99 -0.2636 0.0062 0.2698 889.9203 0.106767 -415.835481 -415.827581 -415.826636 -415.867443 29.213 -1349.065911 -1356.550839 -1364.254767 -1254.864260 9943 gdb_9944 OC1C(O)C1(O)C#C 3.51782 1.537680 1.450510 3.1248 60.80 -0.2326 0.0184 0.2510 903.3156 0.103789 -419.599325 -419.591011 -419.590067 -419.631490 31.150 -1361.751006 -1368.976772 -1376.681327 -1268.036929 9944 gdb_9945 OC1C(O)C1(O)C#N 3.56960 1.555050 1.475660 3.5559 55.30 -0.2757 -0.0069 0.2688 870.1806 0.094123 -435.712226 -435.704575 -435.703631 -435.743902 28.399 -1283.993228 -1290.745852 -1297.857412 -1196.349674 9945 gdb_9946 CC1(C=O)C(O)C1O 3.38729 1.447280 1.384380 4.2644 62.93 -0.2428 -0.0187 0.2240 955.6644 0.127667 -420.861148 -420.852432 -420.851488 -420.894248 31.384 -1525.704675 -1534.455288 -1543.345835 -1419.206357 9946 gdb_9947 CC1C(C)C1(C)C=O 2.96367 1.450990 1.326700 3.2729 77.10 -0.2425 -0.0101 0.2323 1062.1259 0.174349 -349.017978 -349.008288 -349.007344 -349.052235 34.536 -1896.783377 -1908.478262 -1919.740794 -1764.781211 9947 gdb_9948 CC1C(C)C1(O)C=O 3.15127 1.515660 1.363780 2.4532 71.14 -0.2439 -0.0276 0.2163 1003.5535 0.151111 -384.947107 -384.938006 -384.937061 -384.980580 32.813 -1715.977954 -1726.264709 -1736.340621 -1596.598759 9948 gdb_9949 CC1C(O)C1(C)C=O 2.73960 1.567420 1.537040 2.6445 69.35 -0.2474 -0.0204 0.2270 969.3819 0.150583 -384.941378 -384.931972 -384.931028 -384.975081 33.345 -1712.382955 -1722.478320 -1732.554859 -1593.148087 9949 gdb_9950 CC1C(O)C1(O)C=O 2.90631 1.605250 1.526040 2.8918 63.12 -0.2436 -0.0224 0.2212 925.8196 0.127384 -420.866771 -420.858014 -420.857070 -420.899771 31.584 -1529.233158 -1537.958043 -1546.848591 -1422.672090 9950 gdb_9951 CC1N(C)C1(C)C=O 3.12909 1.472240 1.367000 3.3397 73.49 -0.2285 -0.0185 0.2100 1026.0134 0.162194 -365.048788 -365.039217 -365.038273 -365.082883 33.874 -1767.512758 -1778.393136 -1789.062672 -1641.786310 9951 gdb_9952 OC1C(O)C1(O)C=O 3.38428 1.565850 1.426930 1.0319 56.60 -0.2473 -0.0454 0.2019 895.6106 0.103873 -456.787949 -456.779553 -456.778609 -456.820985 29.892 -1343.438411 -1350.612094 -1358.316649 -1250.014871 9952 gdb_9953 CC1(CO)C(O)C1O 3.21000 1.419790 1.330650 1.9116 63.56 -0.2361 0.0512 0.2873 1008.2840 0.151446 -422.044159 -422.034815 -422.033870 -422.077751 34.077 -1640.203104 -1650.336747 -1660.412659 -1520.642560 9953 gdb_9954 CC1C(C)C1(C)CO 2.83676 1.437840 1.286460 1.2406 78.82 -0.2525 0.0755 0.3280 1112.1260 0.198007 -350.195823 -350.185610 -350.184666 -350.230253 37.121 -2008.040095 -2021.183899 -2033.632422 -1862.775527 9954 gdb_9955 CC1C(C)C1(O)CO 3.01338 1.453400 1.292230 0.6917 71.31 -0.2459 0.0570 0.3030 1069.2031 0.174503 -386.124862 -386.114905 -386.113961 -386.159313 35.738 -1827.178196 -1838.704909 -1849.967441 -1695.041744 9955 gdb_9956 CC1C(O)C1(C)CO 3.02957 1.436810 1.315330 1.9157 71.50 -0.2407 0.0710 0.3117 1057.6774 0.174459 -386.120945 -386.111046 -386.110102 -386.155109 35.781 -1824.720243 -1836.283352 -1847.545883 -1692.403696 9956 gdb_9957 CC1C(O)C1(O)CO 3.21451 1.486540 1.336100 3.0860 63.94 -0.2420 0.0502 0.2922 1005.0652 0.151729 -422.050851 -422.041700 -422.040756 -422.084261 33.628 -1644.402395 -1654.657147 -1664.733686 -1524.727643 9957 gdb_9958 CC1N(C)C1(C)CO 2.97475 1.497850 1.363490 2.2157 74.99 -0.2207 0.0766 0.2973 1055.2476 0.186533 -366.233222 -366.223319 -366.222374 -366.267537 35.935 -1882.904133 -1895.353284 -1907.208184 -1743.944775 9958 gdb_9959 CCC1(C)C(C)C1C 2.32039 1.587730 1.415530 0.0863 85.47 -0.2494 0.0801 0.3295 1121.7953 0.221668 -314.272917 -314.262640 -314.261696 -314.307160 38.317 -2192.750507 -2207.631883 -2221.266398 -2034.253656 9959 gdb_9960 CCC1(C)C(C)C1O 2.44288 1.617640 1.436490 1.2446 78.27 -0.2373 0.0613 0.2986 1068.1393 0.197945 -350.197740 -350.187676 -350.186731 -350.231960 37.091 -2009.243030 -2022.480332 -2034.928228 -1863.846685 9960 gdb_9961 CCC1(C)C(C)N1C 2.46511 1.603700 1.457540 1.2620 82.27 -0.2089 0.0796 0.2886 1083.8303 0.209412 -330.307379 -330.297093 -330.296148 -330.341929 37.678 -2065.771551 -2079.758099 -2092.798991 -1913.844719 9961 gdb_9962 CCC1(C)C(O)C1O 2.45544 1.733320 1.480820 1.9968 71.03 -0.2276 0.0540 0.2815 1001.2632 0.174870 -386.121034 -386.111588 -386.110644 -386.154478 35.286 -1824.776092 -1836.623462 -1847.885993 -1692.007737 9962 gdb_9963 CCC1(O)C(C)C1C 2.41424 1.579150 1.420580 1.3573 78.24 -0.2406 0.0732 0.3138 1082.7430 0.197746 -350.200098 -350.190005 -350.189061 -350.234295 37.290 -2010.722696 -2023.941801 -2036.390324 -1865.311918 9963 gdb_9964 CCC1(O)C(C)C1O 2.53353 1.624690 1.455740 1.2055 71.22 -0.2410 0.0697 0.3107 1024.0558 0.174239 -386.124543 -386.114781 -386.113837 -386.158515 35.919 -1826.978021 -1838.627098 -1849.889629 -1694.540991 9964 gdb_9965 CCC1(O)C(O)C1O 2.59630 1.677130 1.484320 1.1045 63.78 -0.2246 0.0503 0.2749 967.4196 0.150976 -422.045953 -422.036694 -422.035750 -422.079506 34.270 -1641.328856 -1651.515837 -1661.592376 -1521.743838 9965 gdb_9966 COC1(C)C(C)C1C 2.38275 1.730410 1.542730 1.0220 78.73 -0.2331 0.0794 0.3125 1036.8086 0.197597 -350.190820 -350.180765 -350.179821 -350.224801 36.751 -2004.900668 -2018.143618 -2030.592141 -1859.354348 9966 gdb_9967 COC1(C)C(C)C1O 2.49582 1.774820 1.558740 1.6975 71.42 -0.2233 0.0714 0.2948 984.7154 0.174082 -386.113491 -386.103734 -386.102790 -386.147473 35.325 -1820.042791 -1831.695006 -1842.957537 -1687.612037 9967 gdb_9968 COC1(C)C(O)C1O 2.48098 1.913320 1.646690 1.6926 63.86 -0.2278 0.0656 0.2934 914.1490 0.151290 -422.039725 -422.030744 -422.029800 -422.072581 33.230 -1637.420730 -1647.782158 -1657.858698 -1517.398338 9968 gdb_9969 OCC1(O)C(O)C1O 2.68297 1.714480 1.501560 3.3202 56.61 -0.2401 0.0402 0.2803 911.6926 0.128083 -457.969352 -457.960564 -457.959620 -458.002614 32.437 -1456.927806 -1465.632611 -1474.523158 -1350.275121 9969 gdb_9970 C#CC(CC#N)C#C 3.17642 1.440130 1.031100 3.5582 69.41 -0.2807 0.0064 0.2871 1065.0780 0.092678 -324.264187 -324.255740 -324.254796 -324.297398 29.859 -1412.872282 -1419.127291 -1426.238851 -1326.960024 9970 gdb_9971 C#CC(CC#N)C#N 3.24274 1.436010 1.036270 5.5567 64.57 -0.3080 -0.0148 0.2932 1043.9040 0.082311 -340.367273 -340.359171 -340.358226 -340.400334 27.824 -1328.955503 -1334.537823 -1341.055759 -1249.326493 9971 gdb_9972 C#CCC(C#C)C#C 3.16280 1.429870 1.025630 0.3070 74.52 -0.2606 0.0230 0.2836 1092.7109 0.102906 -308.157451 -308.148624 -308.147680 -308.190833 32.014 -1494.498652 -1501.404389 -1509.108944 -1402.316325 9972 gdb_9973 C#CCC(C#C)C#N 3.27939 1.429170 1.036270 3.7072 69.67 -0.2804 0.0027 0.2831 1065.8020 0.092654 -324.263319 -324.254861 -324.253917 -324.296543 29.862 -1412.327604 -1418.575711 -1425.687270 -1326.423504 9973 gdb_9974 C#CCC(C#N)C#N 3.26739 1.442420 1.042040 4.0395 64.53 -0.2963 -0.0204 0.2758 1039.4273 0.082197 -340.365439 -340.357312 -340.356368 -340.398506 27.897 -1327.804651 -1333.371284 -1339.889847 -1248.179407 9974 gdb_9975 O=CC(CC#C)C#C 3.16361 1.424060 1.025380 2.4279 70.44 -0.2545 -0.0362 0.2182 1084.1762 0.102797 -345.338875 -345.329999 -345.329055 -345.372986 30.903 -1471.667992 -1478.542353 -1486.246909 -1379.687096 9975 gdb_9976 O=CC(CC#C)C#N 2.72147 1.558410 1.039150 2.4274 64.33 -0.2772 -0.0596 0.2177 1054.9235 0.092475 -361.445134 -361.436685 -361.435741 -361.478950 28.754 -1389.742300 -1395.995427 -1403.106986 -1303.953662 9976 gdb_9977 O=CC(CC#N)C#C 3.11218 1.428130 1.022450 4.9938 65.37 -0.2703 -0.0521 0.2183 1065.1787 0.092473 -361.444055 -361.435537 -361.434592 -361.478065 28.840 -1389.065218 -1395.275047 -1402.385979 -1303.398316 9977 gdb_9978 O=CC(CC#N)C#N 2.66258 1.577110 1.040220 3.7015 59.58 -0.3042 -0.0750 0.2293 1032.7939 0.082170 -377.549596 -377.541524 -377.540579 -377.583211 26.710 -1306.688974 -1312.289491 -1318.807427 -1227.151580 9978 gdb_9979 C#CCN(C=N)C=O 2.63150 1.661080 1.096960 3.7252 66.99 -0.2594 -0.0281 0.2313 1036.8775 0.105742 -378.705442 -378.697038 -378.696094 -378.739166 28.975 -1404.141121 -1411.310412 -1419.014967 -1311.301165 9979 gdb_9980 C(C#N)N(C=N)C=N 2.61325 1.673170 1.119640 3.1734 67.33 -0.2539 -0.0270 0.2269 1024.1673 0.107780 -374.913153 -374.904956 -374.904012 -374.947596 27.889 -1373.606533 -1380.905091 -1388.609646 -1280.857566 9980 gdb_9981 C(C#N)N(C=N)C=O 2.63042 1.677610 1.107830 3.2628 62.03 -0.2768 -0.0438 0.2330 1008.9889 0.095255 -394.809857 -394.801793 -394.800849 -394.843483 26.987 -1321.058302 -1327.551765 -1334.663325 -1234.534224 9981 gdb_9982 C#CCC(C=O)C=O 2.70931 1.506400 1.007420 1.6385 64.71 -0.2622 -0.0560 0.2061 1087.3441 0.102725 -382.519529 -382.510762 -382.509818 -382.553892 29.664 -1448.354150 -1455.296282 -1463.000838 -1356.275362 9982 gdb_9983 C(C#N)C(C=O)C=O 2.70522 1.507810 1.007000 1.8805 59.82 -0.2780 -0.0703 0.2077 1064.8736 0.092358 -398.625526 -398.617102 -398.616158 -398.659803 27.642 -1366.264051 -1372.532238 -1379.643797 -1280.508671 9983 gdb_9984 C#CCN(C=O)C=O 3.43755 1.368170 1.137070 5.4120 62.01 -0.2577 -0.0433 0.2144 1024.1973 0.092578 -398.592311 -398.583899 -398.582955 -398.626587 28.255 -1345.421339 -1351.697057 -1358.808616 -1259.665332 9984 gdb_9985 C(C#N)N(C=O)C=O 2.65112 1.664070 1.122040 2.9377 57.17 -0.2877 -0.0613 0.2265 986.9864 0.082818 -414.707080 -414.699216 -414.698272 -414.740646 26.024 -1268.835748 -1274.566160 -1281.084724 -1189.011583 9985 gdb_9986 [NH2+]=CN[C-](C#N)C#N 2.81269 1.462040 0.962450 10.2428 77.88 -0.1882 -0.0529 0.1353 1102.9778 0.084039 -373.693699 -373.685330 -373.684386 -373.726962 28.631 -1236.239793 -1241.653313 -1248.171877 -1156.121327 9986 gdb_9987 N=COC(C#C)C#C 2.88059 1.486210 1.021210 3.3339 68.64 -0.2724 -0.0074 0.2650 1087.7643 0.091654 -361.368716 -361.360092 -361.359148 -361.402648 29.881 -1341.789317 -1347.932630 -1355.044190 -1256.073470 9987 gdb_9988 N=COC(C#C)C#N 2.93869 1.479780 1.025040 3.6796 63.82 -0.2902 -0.0287 0.2615 1066.0604 0.081119 -377.471135 -377.462821 -377.461876 -377.505054 27.934 -1257.453990 -1262.902651 -1269.420587 -1178.107359 9988 gdb_9989 C#CC(CC=O)C#C 2.87127 1.360920 0.956230 2.2395 69.75 -0.2533 -0.0322 0.2211 1142.7479 0.102744 -345.334526 -345.325648 -345.324704 -345.368768 30.894 -1468.938956 -1475.812062 -1483.516617 -1377.040263 9989 gdb_9990 O=CCC(C#C)C#N 2.95340 1.358860 0.964340 3.1243 64.82 -0.2697 -0.0471 0.2226 1116.7293 0.092399 -361.439367 -361.430836 -361.429892 -361.473459 28.833 -1386.123455 -1392.325127 -1399.436686 -1300.508010 9990 gdb_9991 C#CC(C#C)NC=O 2.55934 1.612440 1.102030 3.3089 67.39 -0.2608 0.0110 0.2718 1041.0245 0.092482 -361.404340 -361.395776 -361.394832 -361.438124 29.975 -1364.143698 -1370.324661 -1377.436221 -1278.334979 9991 gdb_9992 C#CC(C#C)OC=O 2.74731 1.476110 1.002050 3.7687 64.54 -0.2841 -0.0139 0.2702 1084.6612 0.079445 -381.271797 -381.263390 -381.262446 -381.306077 28.809 -1293.242711 -1298.633641 -1305.152204 -1214.482801 9992 gdb_9993 O=COC(C#C)C#N 2.79648 1.472790 1.006640 4.2370 59.57 -0.3050 -0.0362 0.2688 1060.6821 0.068966 -397.373103 -397.365046 -397.364102 -397.406942 26.847 -1208.208966 -1212.930344 -1218.855911 -1135.549699 9993 gdb_9994 N=COC(C=O)C#C 2.79978 1.432200 0.996400 1.9151 64.57 -0.2621 -0.0551 0.2070 1104.7977 0.091473 -398.550724 -398.542002 -398.541057 -398.585751 28.925 -1319.325122 -1325.406312 -1332.517244 -1234.040374 9994 gdb_9995 N=COC(C=O)C#N 3.46203 1.331080 0.996150 4.1961 58.26 -0.2965 -0.0676 0.2289 1079.8169 0.080813 -414.652829 -414.644441 -414.643496 -414.687322 27.002 -1234.792757 -1240.194355 -1246.712291 -1155.550293 9995 gdb_9996 O=CCC(C=O)C#C 2.76139 1.358790 0.949050 2.9901 65.42 -0.2616 -0.0521 0.2095 1143.4740 0.102481 -382.514963 -382.505971 -382.505027 -382.550239 29.885 -1445.488944 -1452.289887 -1459.994442 -1353.983072 9996 gdb_9997 O=CCC(C=O)C#N 2.53338 1.476540 0.982090 3.3813 60.25 -0.2745 -0.0668 0.2077 1096.6227 0.092120 -398.621487 -398.613016 -398.612072 -398.655973 27.680 -1363.729542 -1369.968236 -1377.079796 -1278.105311 9997 gdb_9998 O=CNC(C=O)C#C 2.46320 1.734430 1.125870 2.1516 62.05 -0.2637 -0.0504 0.2133 1008.5330 0.092634 -398.588912 -398.580497 -398.579552 -398.623107 28.602 -1343.288436 -1349.562271 -1356.673203 -1257.481600 9998 gdb_9999 O=COC(C=O)C#C 3.28497 1.470450 1.067180 5.1290 59.26 -0.2773 -0.0582 0.2191 1022.3802 0.079459 -418.453958 -418.445713 -418.444769 -418.487352 27.707 -1270.874525 -1276.366484 -1282.885047 -1191.302619 9999 gdb_10000 O=COC(C=O)C#N 2.91858 1.372630 0.984620 2.1208 54.37 -0.3008 -0.0825 0.2182 1075.2192 0.068583 -434.553374 -434.545093 -434.544148 -434.588778 26.045 -1184.654788 -1189.234977 -1195.159916 -1112.721549 10000 gdb_10001 C(C=O)N(C=N)C=O 2.73599 1.490250 1.025180 2.5966 62.27 -0.2603 -0.0510 0.2093 1078.9582 0.105376 -415.884824 -415.876370 -415.875426 -415.919310 27.971 -1380.029088 -1387.166375 -1394.870931 -1287.411270 10001 gdb_10002 C(C=O)C(C=O)C=O 3.15718 1.280110 0.974590 1.3046 59.97 -0.2590 -0.0649 0.1940 1120.2000 0.102618 -419.695177 -419.686335 -419.685391 -419.730654 28.528 -1421.898998 -1428.793440 -1436.497995 -1330.263232 10002 gdb_10003 C(C=O)N(C=O)C=O 3.91586 1.208960 0.988110 3.4715 57.57 -0.2671 -0.0691 0.1981 1098.2549 0.092075 -435.770619 -435.762145 -435.761200 -435.805311 27.376 -1320.635361 -1326.871546 -1333.982478 -1234.884374 10003 gdb_10004 CC#CC(C#C)C#C 2.69503 1.296150 0.918940 0.9119 76.83 -0.2546 0.0323 0.2869 1241.0684 0.102752 -308.160558 -308.151172 -308.150228 -308.196078 32.217 -1496.448323 -1503.003282 -1510.707837 -1405.607610 10004 gdb_10005 CC#CC(C#C)C#N 2.74223 1.295870 0.923650 4.0602 71.86 -0.2743 0.0110 0.2852 1215.2072 0.092399 -324.266318 -324.257288 -324.256344 -324.301693 30.148 -1414.209503 -1420.098675 -1427.210235 -1329.655175 10005 gdb_10006 CC#CC(C=O)C#C 2.64605 1.269290 0.898250 2.7063 73.71 -0.2489 -0.0363 0.2126 1251.8710 0.102741 -345.346259 -345.336836 -345.335892 -345.382586 31.115 -1476.301519 -1482.832632 -1490.537188 -1385.711182 10006 gdb_10007 CC#CC(C=O)C#N 2.63385 1.284060 0.903280 4.0024 68.62 -0.2705 -0.0576 0.2128 1224.8997 0.092338 -361.450791 -361.441733 -361.440789 -361.486576 29.126 -1393.292118 -1399.163092 -1406.274652 -1308.739045 10007 gdb_10008 CC#CC(C=O)C=O 2.93034 1.150890 0.861510 4.3152 69.53 -0.2504 -0.0635 0.1869 1285.0404 0.102537 -382.526311 -382.516806 -382.515862 -382.563809 30.074 -1452.609916 -1459.088947 -1466.793502 -1362.498369 10008 gdb_10009 CN=C(C#N)NC=N 3.52113 1.293450 0.951520 2.4437 72.85 -0.2525 -0.0639 0.1887 1155.9154 0.106864 -374.916970 -374.908363 -374.907419 -374.950549 29.153 -1376.001735 -1383.043014 -1390.747569 -1282.710600 10009 gdb_10010 CN=C(C#C)NC=O 3.33821 1.482570 1.033150 4.7906 71.05 -0.2430 -0.0457 0.1973 1075.2866 0.104601 -378.704613 -378.695796 -378.694851 -378.738857 30.044 -1403.620916 -1410.531045 -1418.234973 -1311.107264 10010 gdb_10011 CN=C(C#C)OC=O 3.42560 1.363610 0.989070 4.4305 66.33 -0.2744 -0.0567 0.2177 1106.4082 0.091959 -398.582726 -398.574118 -398.573174 -398.616468 28.943 -1339.406665 -1345.559391 -1352.670951 -1253.315568 10011 gdb_10012 CN=C(C#N)OC=O 3.53701 1.350090 0.990180 3.6450 60.95 -0.2975 -0.0821 0.2154 1085.3740 0.081358 -414.681414 -414.673109 -414.672164 -414.714991 27.143 -1252.730102 -1258.183783 -1264.701719 -1172.912840 10012 gdb_10013 CN=C(C=O)NC=N 4.27891 1.178420 0.929250 0.2063 72.53 -0.2401 -0.0857 0.1544 1187.1744 0.117128 -395.986255 -395.977365 -395.976421 -396.020416 30.043 -1431.407015 -1439.159261 -1447.456813 -1331.847692 10013 gdb_10014 CN=C(C=O)NC=O 3.69949 1.526440 1.111050 3.5762 65.68 -0.2482 -0.0691 0.1791 1015.6462 0.105255 -415.883980 -415.875518 -415.874574 -415.917640 28.588 -1379.499470 -1386.631738 -1394.336293 -1286.363330 10014 gdb_10015 CN=C(C=O)OC=O 4.25495 1.229550 0.964300 2.1855 59.59 -0.2622 -0.0996 0.1626 1115.8027 0.091693 -435.755724 -435.747021 -435.746077 -435.790337 28.097 -1311.288615 -1317.381099 -1324.492659 -1225.488054 10015 gdb_10016 NC=[NH+][C-](C#N)C#N 2.81269 1.462040 0.962450 10.2428 77.88 -0.1882 -0.0529 0.1353 1102.9776 0.084039 -373.693699 -373.685330 -373.684386 -373.726962 28.632 -1236.239793 -1241.653313 -1248.171877 -1156.121327 10016 gdb_10017 NC=NC(C=O)C#N 3.23321 1.384220 1.047240 5.6314 62.83 -0.2478 -0.0386 0.2093 1067.6984 0.093611 -394.795302 -394.786676 -394.785732 -394.829218 29.031 -1311.924909 -1318.065712 -1325.177271 -1225.582808 10017 gdb_10018 CN=CN(C=N)C=N 2.89853 1.456910 0.975410 0.5708 75.78 -0.2369 -0.0148 0.2220 1168.3825 0.130773 -376.108629 -376.100038 -376.099094 -376.141946 29.864 -1495.926863 -1504.755287 -1513.645834 -1389.100358 10018 gdb_10019 CN=CN(C=N)C=O 2.93863 1.445360 0.974670 1.8500 70.20 -0.2568 -0.0316 0.2253 1149.9477 0.118174 -396.005858 -395.997382 -395.996438 -396.039192 28.979 -1443.708074 -1451.720109 -1460.017660 -1343.629801 10019 gdb_10020 CN=CN(C=O)C=O 4.34810 1.198860 0.945240 5.3742 65.69 -0.2601 -0.0462 0.2138 1165.6837 0.104746 -415.891300 -415.882717 -415.881773 -415.924971 28.460 -1384.092836 -1391.149175 -1398.853730 -1290.963598 10020 gdb_10021 C(=O)C(C=O)N=CN 3.54062 1.288470 0.981030 3.5342 63.76 -0.2376 -0.0419 0.1956 1119.0381 0.104035 -415.870611 -415.861924 -415.860980 -415.904353 29.638 -1371.110303 -1378.101380 -1385.805936 -1278.025617 10021 gdb_10022 CC#CC(CO)C#C 3.35093 1.081200 0.851430 1.6603 75.47 -0.2483 0.0331 0.2814 1335.3057 0.127253 -346.538490 -346.528780 -346.527836 -346.575120 33.183 -1596.585581 -1604.713705 -1613.604253 -1492.814418 10022 gdb_10023 CC#CC(CO)C#N 3.41222 1.081100 0.855060 3.6374 70.28 -0.2671 0.0152 0.2823 1311.6789 0.116843 -362.645429 -362.636050 -362.635106 -362.681098 31.254 -1515.086595 -1522.533244 -1530.830796 -1417.089770 10023 gdb_10024 CCC(C#C)C#CC 3.14881 1.088580 0.844190 0.7162 82.67 -0.2459 0.0415 0.2874 1395.3948 0.150261 -310.615214 -310.605091 -310.604147 -310.651675 34.840 -1781.063815 -1790.710511 -1800.787050 -1664.071664 10024 gdb_10025 CCC(C#N)C#CC 3.25254 1.084640 0.848700 4.0866 77.56 -0.2650 0.0220 0.2870 1369.9595 0.139994 -326.723394 -326.713627 -326.712683 -326.759720 32.759 -1700.343567 -1709.324476 -1718.808019 -1589.644077 10025 gdb_10026 CNC(C#N)C#CC 3.33905 1.110450 0.868810 3.2729 74.57 -0.2508 0.0105 0.2613 1327.9620 0.128718 -342.755891 -342.746214 -342.745270 -342.792640 32.076 -1572.131556 -1580.279760 -1589.170308 -1468.074876 10026 gdb_10027 COC(C#C)C#CC 2.40245 1.389130 0.915190 1.8673 75.93 -0.2555 0.0150 0.2705 1264.1747 0.126244 -346.522428 -346.512609 -346.511665 -346.558247 33.074 -1586.506532 -1594.566257 -1603.456805 -1482.226459 10027 gdb_10028 COC(C#N)C#CC 3.34071 1.136270 0.879730 3.4214 71.37 -0.2722 -0.0056 0.2666 1298.7958 0.115789 -362.628717 -362.619186 -362.618242 -362.664746 31.143 -1504.599665 -1511.950933 -1520.248484 -1406.828742 10028 gdb_10029 CC#CC(CO)C=O 3.22737 1.068440 0.838240 3.2584 71.09 -0.2425 -0.0255 0.2170 1344.1325 0.126847 -383.717707 -383.707818 -383.706874 -383.754875 32.366 -1572.370009 -1580.385182 -1589.275729 -1468.680422 10029 gdb_10030 CCC(C=O)C#CC 3.24652 1.047450 0.827660 2.8456 78.41 -0.2417 -0.0254 0.2163 1407.1307 0.150184 -347.796737 -347.786553 -347.785609 -347.833966 33.727 -1758.295278 -1767.903069 -1777.979608 -1641.529031 10030 gdb_10031 CNC(C=O)C#CC 3.61797 1.068060 0.883320 1.9143 75.15 -0.2227 -0.0281 0.1946 1334.4174 0.139068 -363.830650 -363.820732 -363.819787 -363.866874 32.883 -1630.971820 -1639.857347 -1649.340263 -1519.952300 10031 gdb_10032 COC(C=O)C#CC 3.11108 1.131830 0.866540 1.8663 72.41 -0.2407 -0.0370 0.2038 1326.3243 0.125934 -383.704546 -383.694532 -383.693588 -383.742648 32.153 -1564.111363 -1572.048097 -1580.938644 -1461.007869 10032 gdb_10033 CCN(C=NC)C=O 2.32592 1.594470 1.015620 2.1870 75.13 -0.2450 -0.0180 0.2270 1181.8192 0.152640 -381.154661 -381.145475 -381.144531 -381.188692 31.979 -1685.344847 -1695.577636 -1705.654176 -1565.955612 10033 gdb_10034 CN=C(CC#C)OC 3.46671 1.394040 1.123660 1.5324 72.23 -0.2499 0.0072 0.2570 1093.4347 0.138513 -363.816396 -363.806705 -363.805761 -363.851285 33.244 -1622.027306 -1631.055278 -1640.538822 -1510.170062 10034 gdb_10035 CN=C(CC#N)OC 2.85630 1.480720 1.112260 3.5126 67.93 -0.2636 0.0022 0.2658 1088.4273 0.128857 -379.933924 -379.924760 -379.923816 -379.968863 30.842 -1547.173013 -1555.642502 -1564.533049 -1441.724518 10035 gdb_10036 CCC(CC#C)C#C 2.94448 1.317750 0.955130 0.1801 79.89 -0.2591 0.0387 0.2978 1216.0438 0.150475 -310.608617 -310.599108 -310.598164 -310.642770 34.592 -1776.924138 -1786.956124 -1797.032664 -1658.483697 10036 gdb_10037 CCC(CC#C)C#N 3.43164 1.251350 0.986380 3.8927 74.12 -0.2740 0.0312 0.3052 1191.8340 0.140103 -326.715506 -326.706286 -326.705342 -326.749687 32.536 -1695.393776 -1704.717932 -1714.201476 -1583.348279 10037 gdb_10038 CCC(CC#N)C#C 3.33491 1.255560 0.978940 4.1628 74.23 -0.2760 0.0301 0.3061 1190.9044 0.140148 -326.715406 -326.706225 -326.705281 -326.749519 32.492 -1695.331025 -1704.679654 -1714.163198 -1583.242858 10038 gdb_10039 CCC(CC#N)C#N 3.42315 1.250440 0.984980 5.9315 69.25 -0.3291 0.0130 0.3421 1169.3527 0.129826 -342.820932 -342.812078 -342.811134 -342.854942 30.479 -1612.945369 -1621.610013 -1630.500560 -1507.169941 10039 gdb_10040 CNC(CC#C)C#N 3.15405 1.366760 0.994180 4.0118 71.45 -0.2470 0.0133 0.2603 1138.4753 0.128896 -342.750122 -342.741100 -342.740155 -342.783967 31.734 -1568.511456 -1577.070679 -1585.960599 -1462.632490 10040 gdb_10041 CNC(CC#N)C#C 3.34298 1.338540 1.058000 4.5038 70.97 -0.2446 0.0215 0.2661 1101.4820 0.129090 -342.748953 -342.739896 -342.738952 -342.783029 31.790 -1567.777898 -1576.315158 -1585.205706 -1462.043887 10041 gdb_10042 CNC(CC#N)C#N 3.17721 1.369720 0.997050 0.9641 66.29 -0.2623 -0.0069 0.2554 1112.5327 0.118518 -358.855296 -358.846600 -358.845656 -358.889045 29.751 -1485.904916 -1493.779527 -1502.077078 -1386.343084 10042 gdb_10043 COC(CC#C)C#C 3.23932 1.357890 1.000810 1.2471 73.09 -0.2605 0.0278 0.2883 1144.5468 0.126368 -346.519534 -346.510220 -346.509276 -346.553678 32.938 -1584.690521 -1593.067138 -1601.957686 -1479.359370 10043 gdb_10044 COC(CC#C)C#N 3.26009 1.361950 1.005800 2.9014 67.83 -0.2761 0.0081 0.2841 1119.3498 0.115959 -362.625466 -362.616459 -362.615515 -362.659519 30.979 -1502.559633 -1510.239715 -1518.537267 -1403.548753 10044 gdb_10045 COC(CC#N)C#C 3.24860 1.371120 1.006920 4.3778 67.95 -0.2820 0.0106 0.2926 1114.5010 0.116164 -362.627470 -362.618531 -362.617587 -362.661441 30.815 -1503.817161 -1511.539914 -1519.837466 -1404.754825 10045 gdb_10046 COC(CC#N)C#N 3.26629 1.375040 1.011510 1.3483 62.82 -0.3058 -0.0099 0.2959 1089.9390 0.105680 -378.731347 -378.722701 -378.721756 -378.765237 28.926 -1420.396742 -1427.414175 -1435.118103 -1327.660952 10046 gdb_10047 NCC(CC#N)C#N 3.49103 1.259910 0.989960 6.2547 65.68 -0.2656 0.0105 0.2761 1136.4672 0.119121 -358.862203 -358.853467 -358.852523 -358.896085 29.941 -1490.239121 -1498.088631 -1506.386183 -1390.760747 10047 gdb_10048 OCC(CC#C)C#C 3.39475 1.357850 1.007560 1.6608 72.99 -0.2556 0.0275 0.2831 1117.8160 0.127386 -346.530365 -346.521318 -346.520374 -346.563975 32.951 -1591.487071 -1600.031233 -1608.921781 -1485.820830 10048 gdb_10049 OCC(CC#C)C#N 3.54236 1.254760 0.987570 3.0625 66.88 -0.2764 0.0197 0.2961 1138.2625 0.116893 -362.636388 -362.627519 -362.626575 -362.670267 31.041 -1509.413286 -1517.179965 -1525.477517 -1410.293220 10049 gdb_10050 OCC(CC#N)C#C 3.45455 1.260240 0.981050 3.1494 67.13 -0.2781 0.0211 0.2993 1135.0843 0.117008 -362.636960 -362.628162 -362.627218 -362.670738 30.908 -1509.772221 -1517.583453 -1525.881005 -1410.588776 10050 gdb_10051 OCC(CC#N)C#N 3.53222 1.252600 0.985750 4.7306 62.17 -0.3033 0.0022 0.3055 1116.4474 0.106546 -378.741184 -378.732667 -378.731723 -378.774918 29.016 -1426.569548 -1433.667930 -1441.372485 -1333.735867 10051 gdb_10052 CCC(CC#C)C=O 3.34271 1.248000 0.975400 2.6576 74.24 -0.2489 -0.0236 0.2254 1207.7251 0.150112 -347.785125 -347.775480 -347.774535 -347.820256 33.566 -1751.008644 -1760.954661 -1771.030573 -1632.925883 10052 gdb_10053 CCC(CC#N)C=O 3.35353 1.238010 0.970800 5.1091 69.34 -0.2643 -0.0398 0.2245 1188.4571 0.139834 -363.891699 -363.882414 -363.881470 -363.926713 31.501 -1669.280617 -1678.563357 -1688.046901 -1557.501811 10053 gdb_10054 CCN(CC#C)C=O 2.19222 1.732310 1.090050 3.6358 71.91 -0.2494 0.0215 0.2708 1106.3838 0.140140 -363.852056 -363.842922 -363.841978 -363.886752 31.977 -1644.404277 -1653.781772 -1663.265315 -1532.425924 10054 gdb_10055 CCN(CC#N)C=O 2.17396 1.767800 1.098270 4.2056 66.95 -0.2690 0.0027 0.2717 1078.9475 0.129791 -379.958191 -379.949421 -379.948476 -379.992643 29.936 -1562.400774 -1571.117501 -1580.007421 -1456.646682 10055 gdb_10056 CNC(CC#N)C=O 2.64118 1.512420 1.010010 2.8330 66.08 -0.2451 -0.0447 0.2004 1113.0068 0.128722 -379.929860 -379.920772 -379.919828 -379.964649 30.772 -1544.622816 -1553.139996 -1562.030543 -1439.080195 10056 gdb_10057 COC(CC#C)C=O 2.66806 1.521350 1.018540 2.4331 67.56 -0.2508 -0.0363 0.2145 1114.5706 0.126085 -383.698749 -383.689410 -383.688466 -383.733557 31.934 -1560.473693 -1568.833996 -1577.724543 -1455.303185 10057 gdb_10058 COC(CC#N)C=O 2.69220 1.536180 1.026400 2.6712 62.61 -0.2740 -0.0513 0.2227 1085.2210 0.115851 -399.806634 -399.797664 -399.796719 -399.841345 29.816 -1479.568331 -1487.271004 -1495.567928 -1380.714328 10058 gdb_10059 OCC(CC#C)C=O 3.39835 1.261340 0.978170 2.8118 66.89 -0.2519 -0.0252 0.2267 1153.7451 0.126646 -383.705212 -383.695803 -383.694859 -383.740221 32.258 -1564.529284 -1572.845661 -1581.736208 -1459.484905 10059 gdb_10060 OCC(CC#N)C=O 3.44811 1.239600 1.011610 4.9995 61.86 -0.2655 -0.0406 0.2249 1120.4716 0.116784 -399.812876 -399.803983 -399.803039 -399.847362 29.984 -1483.485242 -1491.236233 -1499.533784 -1384.490049 10060 gdb_10061 CC#CC(CO)CO 2.60463 1.143820 0.829420 2.0693 73.03 -0.2391 0.0583 0.2974 1380.6067 0.150852 -384.903651 -384.893232 -384.892287 -384.940524 34.876 -1688.708923 -1698.168621 -1708.244533 -1571.463259 10061 gdb_10062 CCC(CC)C#CC 1.83076 1.489410 0.872760 0.2329 87.34 -0.2410 0.0604 0.3014 1417.2138 0.197619 -313.063509 -313.052635 -313.051691 -313.100920 37.397 -2061.687722 -2074.417370 -2086.865893 -1918.549782 10062 gdb_10063 CCC(CO)C#CC 2.55776 1.141750 0.825700 1.5226 80.21 -0.2428 0.0609 0.3037 1426.3687 0.174214 -348.984377 -348.973711 -348.972766 -349.021832 36.146 -1875.698447 -1886.780884 -1898.042788 -1745.703055 10063 gdb_10064 CCC(OC)C#CC 2.89584 1.125380 0.846740 1.3409 80.99 -0.2470 0.0466 0.2936 1418.2286 0.173723 -348.977223 -348.966630 -348.965685 -349.014078 35.726 -1871.209248 -1882.337492 -1893.599396 -1740.837350 10064 gdb_10065 COC(CO)C#CC 2.98655 1.128320 0.852220 2.6608 73.62 -0.2496 0.0354 0.2850 1357.7237 0.150909 -384.901043 -384.890940 -384.889996 -384.937670 33.978 -1687.072379 -1696.730370 -1706.806910 -1569.672348 10065 gdb_10066 CCC(CC#C)OC 3.33995 1.234710 0.974270 0.7199 77.60 -0.2399 0.0498 0.2897 1244.6294 0.173479 -348.966541 -348.956318 -348.955373 -349.002524 35.805 -1864.506197 -1875.866619 -1887.128523 -1733.587111 10066 gdb_10067 CCC(CC#N)OC 3.40235 1.257150 0.984530 3.4663 72.38 -0.2618 0.0309 0.2928 1206.7002 0.163392 -365.075673 -365.065877 -365.064932 -365.110961 33.650 -1784.383337 -1795.122526 -1805.791434 -1659.405507 10067 gdb_10068 CCC(CC)CC#C 2.16282 1.393810 0.923770 0.7370 84.31 -0.2572 0.0572 0.3144 1332.9925 0.197634 -313.049674 -313.039339 -313.038395 -313.085230 37.303 -2053.006135 -2066.074010 -2078.522534 -1908.704165 10068 gdb_10069 CCC(CC)CC#N 3.10098 1.188240 0.981090 4.0674 78.59 -0.3118 0.0363 0.3480 1263.7282 0.187789 -329.157748 -329.147962 -329.147018 -329.192607 34.997 -1972.219371 -1984.742569 -1996.598096 -1833.857402 10069 gdb_10070 CCC(CO)CC#C 3.11855 1.184540 0.925080 1.8292 77.21 -0.2595 0.0521 0.3116 1276.2163 0.174142 -348.970100 -348.959972 -348.959028 -349.005552 36.024 -1866.739501 -1878.159537 -1889.422069 -1735.487209 10070 gdb_10071 CCC(CO)CC#N 3.35857 1.228600 0.961350 4.4008 71.99 -0.2676 0.0222 0.2898 1222.1309 0.164265 -365.081067 -365.071532 -365.070588 -365.115711 33.656 -1787.768121 -1798.671090 -1809.340625 -1662.386175 10071 gdb_10072 CCN(CC)CC#N 3.12440 1.258960 1.031840 4.1761 75.85 -0.2276 0.0251 0.2528 1206.6559 0.175892 -345.185739 -345.176061 -345.175117 -345.220712 34.170 -1841.179804 -1852.881592 -1864.144124 -1709.266745 10072 gdb_10073 COC(CO)CC#C 3.42501 1.248770 0.979670 1.6774 70.18 -0.2509 0.0454 0.2963 1184.6340 0.150725 -384.889961 -384.880307 -384.879363 -384.924869 33.995 -1680.118324 -1690.058067 -1700.134607 -1561.639605 10073 gdb_10074 COC(CO)CC#N 2.83322 1.426490 1.058600 3.7447 65.08 -0.2698 0.0350 0.3048 1113.2565 0.140649 -400.998882 -400.989691 -400.988747 -401.033400 31.677 -1599.863061 -1609.204160 -1618.687703 -1487.516987 10074 gdb_10075 C#CCC(CO)CO 3.48399 1.166190 0.932560 1.9897 69.66 -0.2536 0.0461 0.2997 1221.7938 0.151951 -384.897962 -384.888693 -384.887749 -384.931963 33.733 -1685.139024 -1695.320358 -1705.396897 -1566.091154 10075 gdb_10076 C(C#N)C(CO)CO 3.48552 1.178310 0.937350 6.3492 64.97 -0.2619 0.0277 0.2896 1192.1718 0.141286 -401.004155 -400.995089 -400.994145 -401.038257 31.920 -1603.171916 -1612.591453 -1622.074997 -1490.564798 10076 gdb_10077 CCC(CC)CC=O 3.18331 1.153100 0.952560 2.7274 78.70 -0.2472 -0.0192 0.2279 1299.7871 0.197933 -350.225572 -350.215385 -350.214441 -350.261525 35.862 -2026.707860 -2039.867979 -2052.316503 -1882.398988 10077 gdb_10078 CCC(CC)NC=O 2.00332 1.743690 1.065810 3.5936 76.00 -0.2482 0.0343 0.2825 1195.1449 0.187340 -366.304268 -366.294195 -366.293251 -366.340355 35.260 -1927.486137 -1939.828612 -1951.684139 -1789.638725 10078 gdb_10079 CCC(CC)OC=O 1.84907 1.817950 0.982640 4.0404 72.70 -0.2743 0.0116 0.2858 1229.4931 0.174445 -386.179210 -386.169301 -386.168357 -386.214895 34.198 -1861.282055 -1872.838889 -1884.101420 -1729.919949 10079 gdb_10080 CCC(CC=O)OC 3.13004 1.190740 0.945860 2.2555 72.78 -0.2440 -0.0227 0.2214 1269.8009 0.173585 -386.143010 -386.132836 -386.131892 -386.179403 34.500 -1838.566229 -1849.956773 -1861.219304 -1707.648399 10080 gdb_10081 CCC(CO)CC=O 3.18702 1.102760 0.876430 3.2822 72.41 -0.2503 -0.0213 0.2291 1317.1217 0.173988 -386.147735 -386.137579 -386.136635 -386.184099 34.801 -1841.531210 -1852.933048 -1864.195580 -1710.595182 10081 gdb_10082 CCC(CO)NC=O 2.38766 1.553170 1.090620 4.0022 69.15 -0.2458 0.0363 0.2821 1134.0211 0.164296 -402.226985 -402.217313 -402.216369 -402.262029 33.691 -1742.657126 -1753.473499 -1764.143035 -1617.270161 10082 gdb_10083 CCC(CO)OC=N 2.16226 1.591370 1.035740 3.2782 70.38 -0.2605 0.0173 0.2777 1182.6196 0.163704 -402.197628 -402.188040 -402.187096 -402.232830 33.435 -1724.235345 -1735.104428 -1745.773964 -1598.947525 10083 gdb_10084 CCC(CO)OC=O 2.19377 1.564900 1.027930 3.1945 65.67 -0.2766 0.0010 0.2776 1164.2598 0.151485 -422.100827 -422.091406 -422.090462 -422.135918 32.467 -1675.762784 -1685.848109 -1695.924649 -1557.142876 10084 gdb_10085 COC(CO)CC=O 2.79898 1.273960 0.971040 3.3783 65.59 -0.2438 -0.0201 0.2237 1204.1892 0.150665 -422.068029 -422.058402 -422.057458 -422.103575 32.692 -1655.181744 -1665.137802 -1675.214342 -1536.847352 10085 gdb_10086 C(C=O)C(CO)CO 3.08366 1.298190 1.054820 4.0641 64.70 -0.2523 -0.0273 0.2250 1136.7487 0.151273 -422.074858 -422.065403 -422.064459 -422.109301 32.969 -1659.467003 -1669.530993 -1679.607532 -1540.440469 10086 gdb_10087 C(C(CO)NC=O)O 3.03091 1.425160 1.185970 1.4529 61.51 -0.2562 0.0220 0.2782 1042.7909 0.142216 -438.154027 -438.145266 -438.144322 -438.187837 31.137 -1560.542092 -1570.152392 -1579.635936 -1447.495718 10087 gdb_10088 OCC(CO)OC=N 2.41136 1.912390 1.648820 2.6558 62.03 -0.2496 0.0095 0.2590 894.7776 0.142536 -438.128618 -438.120459 -438.119515 -438.161184 29.887 -1544.597716 -1554.585777 -1564.069320 -1430.770721 10088 gdb_10089 C(C(CO)OC=O)O 2.67308 1.527950 1.320290 3.7860 58.07 -0.2653 0.0031 0.2684 990.1709 0.129176 -458.019041 -458.010362 -458.009417 -458.052907 30.389 -1488.108101 -1496.881304 -1505.771224 -1381.834431 10089 gdb_10090 CCC(=NC)NC=O 2.43969 1.670230 1.009930 2.9869 73.79 -0.2504 -0.0198 0.2306 1156.4405 0.152267 -381.155587 -381.146197 -381.145253 -381.190171 32.540 -1685.925920 -1696.030698 -1706.107237 -1566.883698 10090 gdb_10091 CCC(=NC)OC=O 3.09846 1.343850 0.989650 2.4199 68.36 -0.2701 -0.0093 0.2608 1181.1898 0.138906 -401.028008 -401.018507 -401.017563 -401.063125 31.884 -1618.139888 -1627.286459 -1636.770003 -1506.169692 10091 gdb_10092 CN=C(CO)NC=O 2.58376 1.676330 1.029720 5.2761 66.73 -0.2541 -0.0327 0.2214 1092.8489 0.129025 -417.080220 -417.071293 -417.070349 -417.114164 30.824 -1502.299217 -1510.916798 -1519.807345 -1395.970327 10092 gdb_10093 CN=C(CO)OC=O 2.30035 1.716950 1.051380 2.8285 62.82 -0.2704 -0.0285 0.2419 1088.6831 0.116224 -436.946861 -436.937752 -436.936808 -436.981639 30.267 -1430.886182 -1438.501004 -1446.798556 -1331.818199 10093 gdb_10094 CNC(=NC)NC=O 2.57881 1.729700 1.049190 2.0335 71.10 -0.2122 -0.0130 0.1993 1106.1973 0.141069 -397.213284 -397.203696 -397.202752 -397.248630 32.182 -1573.527136 -1582.618486 -1592.102030 -1461.340449 10094 gdb_10095 CN=C(CC=O)OC 2.76205 1.425910 1.037890 2.0580 68.78 -0.2492 -0.0314 0.2178 1146.4458 0.138982 -401.006881 -400.997241 -400.996296 -401.044171 31.764 -1604.882505 -1613.941853 -1623.424769 -1494.275887 10095 gdb_10096 CN=C(NC=O)OC 2.73043 1.698110 1.060980 2.9684 67.08 -0.2467 -0.0110 0.2357 1084.3341 0.128705 -417.080120 -417.070844 -417.069899 -417.115384 30.812 -1502.236466 -1510.635046 -1519.524966 -1396.735888 10096 gdb_10097 CCC(CC=O)C#C 2.93435 1.224430 0.914830 2.2153 74.86 -0.2522 -0.0281 0.2242 1253.0467 0.150144 -347.785233 -347.775670 -347.774725 -347.820166 33.480 -1751.076415 -1761.073888 -1771.149800 -1632.869407 10097 gdb_10098 CCC(CC=O)C#N 3.26256 1.164570 0.914920 3.5703 69.48 -0.2628 -0.0370 0.2258 1249.3210 0.139960 -363.892611 -363.883346 -363.882402 -363.927574 31.435 -1669.852905 -1679.148196 -1688.631739 -1558.042096 10098 gdb_10099 CCC(NC=O)C#C 2.42792 1.612240 1.084240 3.3022 71.97 -0.2538 0.0195 0.2733 1107.0173 0.139961 -363.857497 -363.848160 -363.847216 -363.892396 32.651 -1647.818554 -1657.068664 -1666.552207 -1535.967584 10099 gdb_10100 CCC(NC=O)C#N 2.30209 1.674960 1.091770 3.8265 66.80 -0.2744 0.0012 0.2755 1083.5428 0.129652 -379.963752 -379.954796 -379.953852 -379.998324 30.606 -1565.890351 -1574.490362 -1583.380910 -1460.211560 10100 gdb_10101 CCC(OC=N)C#C 2.16389 1.688430 0.993560 3.1590 73.15 -0.2658 0.0168 0.2826 1172.8860 0.139321 -363.825955 -363.816601 -363.815656 -363.860684 32.548 -1628.025665 -1637.265107 -1646.748023 -1516.068019 10101 gdb_10102 CCC(OC=N)C#N 2.19073 1.682330 0.997170 3.5331 68.16 -0.2852 -0.0017 0.2835 1149.7071 0.128865 -379.930589 -379.921553 -379.920608 -379.965256 30.592 -1545.080270 -1553.630080 -1562.520000 -1439.461093 10102 gdb_10103 CCC(OC=O)C#C 2.14092 1.688320 0.990600 3.8558 68.47 -0.2776 -0.0012 0.2763 1153.9246 0.127047 -383.728913 -383.719734 -383.718790 -383.763612 31.557 -1579.401875 -1587.862579 -1596.753126 -1474.162968 10103 gdb_10104 CCC(OC=O)C#N 2.17257 1.670190 0.992620 4.3462 63.61 -0.2994 -0.0205 0.2789 1131.8078 0.116592 -399.832384 -399.823545 -399.822601 -399.866983 29.591 -1495.726687 -1503.511564 -1511.809116 -1396.802404 10104 gdb_10105 CNC(CC=O)C#N 3.03632 1.460280 1.042310 2.8208 66.13 -0.2462 -0.0474 0.1988 1092.7176 0.128875 -379.929753 -379.920847 -379.919903 -379.963699 30.481 -1544.555673 -1553.187059 -1562.077606 -1438.484061 10105 gdb_10106 COC(CC=O)C#C 3.13719 1.243360 0.928250 3.1398 68.15 -0.2488 -0.0264 0.2224 1204.3530 0.126204 -383.697708 -383.688341 -383.687397 -383.732698 31.842 -1559.820457 -1568.163189 -1577.053736 -1454.764155 10106 gdb_10107 COC(CC=O)C#N 3.19059 1.239290 0.930190 2.8210 63.09 -0.2654 -0.0421 0.2233 1181.2115 0.115779 -399.802765 -399.793704 -399.792760 -399.837691 29.912 -1477.140498 -1484.786068 -1493.083619 -1378.421410 10107 gdb_10108 NCC(NC=O)C#N 2.68904 1.583410 1.116470 3.4987 63.22 -0.2586 0.0072 0.2658 1039.0090 0.118987 -396.004620 -395.995833 -395.994889 -396.038640 30.059 -1442.931218 -1450.748097 -1459.045649 -1343.283416 10108 gdb_10109 NCC(OC=N)C#N 2.20777 1.703010 1.005340 3.1017 64.62 -0.2617 -0.0023 0.2594 1117.4944 0.118277 -395.972878 -395.964016 -395.963072 -396.007410 29.988 -1423.012827 -1430.782643 -1439.080195 -1323.686310 10109 gdb_10110 NCC(OC=O)C#N 2.31066 1.630910 1.002610 4.2764 60.21 -0.2712 -0.0169 0.2543 1097.4694 0.106023 -415.874788 -415.866124 -415.865180 -415.909479 28.995 -1373.731408 -1380.736918 -1388.441474 -1281.242229 10110 gdb_10111 OCC(CC=O)C#C 3.18058 1.431430 1.032840 3.6821 67.61 -0.2517 -0.0461 0.2056 1091.3254 0.127632 -383.710346 -383.701577 -383.700633 -383.743922 31.286 -1567.750915 -1576.468898 -1585.359445 -1461.807316 10111 gdb_10112 OCC(CC=O)C#N 3.39525 1.161150 0.915450 2.4263 62.58 -0.2678 -0.0419 0.2260 1195.2835 0.116695 -399.813516 -399.804593 -399.803649 -399.848206 29.969 -1483.886848 -1491.619013 -1499.916565 -1385.019667 10112 gdb_10113 OCC(NC=O)C#C 2.84340 1.458610 1.108970 3.0942 64.77 -0.2562 0.0190 0.2752 1062.0864 0.117174 -399.781014 -399.772255 -399.771311 -399.815141 30.699 -1463.491550 -1471.326627 -1479.624179 -1364.271082 10113 gdb_10114 OCC(NC=O)C#N 2.85585 1.474860 1.120070 3.2548 59.73 -0.2743 0.0012 0.2755 1035.5999 0.106694 -415.886668 -415.878226 -415.877282 -415.920603 28.789 -1381.186215 -1388.331032 -1396.035588 -1288.222639 10114 gdb_10115 OCC(OC=N)C#C 2.69525 1.513400 1.102730 3.1730 65.63 -0.2709 0.0108 0.2816 1072.6397 0.116220 -399.746769 -399.737843 -399.736899 -399.781024 30.850 -1442.002504 -1449.732788 -1458.030339 -1342.862357 10115 gdb_10116 OCC(OC=N)C#N 2.76527 1.505790 1.106910 3.6147 60.81 -0.2927 -0.0073 0.2853 1050.7142 0.105704 -415.850605 -415.841996 -415.841051 -415.884735 28.930 -1358.556357 -1365.596381 -1373.300309 -1265.715146 10116 gdb_10117 OCC(OC=O)C#C 2.71974 1.483250 1.088180 3.0608 61.02 -0.2780 -0.0086 0.2694 1060.9599 0.103908 -419.649043 -419.640270 -419.639326 -419.683267 29.897 -1392.949498 -1399.887238 -1407.591793 -1300.527463 10117 gdb_10118 OCC(OC=O)C#N 2.79502 1.460870 1.083530 3.9267 56.38 -0.3034 -0.0283 0.2752 1045.3608 0.093374 -435.751655 -435.743202 -435.742258 -435.785855 27.974 -1308.735280 -1314.984643 -1322.096202 -1222.675559 10118 gdb_10119 CCC(CC=O)C=O 3.06147 1.152640 0.905710 3.3274 69.77 -0.2576 -0.0386 0.2190 1274.7392 0.149896 -384.961657 -384.951959 -384.951015 -384.997768 32.438 -1725.108210 -1735.020342 -1745.096881 -1607.384384 10119 gdb_10120 CCC(NC=O)C=O 2.49733 1.665720 1.103820 2.1417 66.41 -0.2576 -0.0404 0.2173 1073.9138 0.140370 -401.040005 -401.030985 -401.030041 -401.074343 31.039 -1625.668114 -1635.116517 -1644.600060 -1513.209088 10120 gdb_10121 CCC(OC=N)C=O 2.45023 1.619130 1.030950 4.2403 68.21 -0.2545 -0.0396 0.2149 1136.6440 0.139306 -401.004769 -400.995615 -400.994670 -401.039231 31.305 -1603.557206 -1612.921523 -1622.404439 -1491.175992 10121 gdb_10122 CCC(OC=O)C=O 2.49865 1.607570 1.032280 5.3095 63.41 -0.2721 -0.0474 0.2247 1113.9447 0.127089 -420.907916 -420.898950 -420.898006 -420.942175 30.305 -1555.052016 -1563.645751 -1572.536299 -1449.280981 10122 gdb_10123 CCN(CC=O)C=O 2.20397 1.583930 1.015950 3.6283 67.22 -0.2488 -0.0361 0.2127 1150.8678 0.139844 -401.031360 -401.022223 -401.021279 -401.066417 30.942 -1620.243298 -1629.618283 -1639.101826 -1508.235452 10123 gdb_10124 COC(CC=O)C=O 2.64806 1.311350 0.936880 3.2722 63.59 -0.2481 -0.0453 0.2027 1196.5758 0.125886 -420.875891 -420.866435 -420.865491 -420.911729 30.868 -1534.956040 -1543.242296 -1552.132844 -1430.175842 10124 gdb_10125 OCC(CC=O)C=O 3.06409 1.319830 1.100540 3.3591 61.66 -0.2516 -0.0269 0.2247 1091.9366 0.126954 -420.887053 -420.877884 -420.876939 -420.922005 30.760 -1541.960295 -1550.426647 -1559.316567 -1436.624125 10125 gdb_10126 OCC(NC=O)C=O 2.70639 1.600700 1.186600 0.8461 58.87 -0.2659 -0.0432 0.2227 1002.8468 0.117208 -436.962999 -436.954410 -436.953466 -436.996782 29.418 -1441.012923 -1448.954049 -1457.251601 -1341.320568 10126 gdb_10127 OCC(OC=N)C=O 2.94136 1.512810 1.173440 3.9123 60.67 -0.2600 -0.0420 0.2180 1026.5032 0.116283 -436.926885 -436.918202 -436.917258 -436.960795 29.594 -1418.351063 -1426.233203 -1434.530755 -1318.738401 10127 gdb_10128 OCC(OC=O)C=O 2.99039 1.503400 1.171390 4.4845 56.00 -0.2760 -0.0496 0.2264 1005.4490 0.104027 -456.829588 -456.821087 -456.820142 -456.863299 28.621 -1369.567258 -1376.675052 -1384.378980 -1276.567287 10128 gdb_10129 CCN=C(C#N)NC 2.30521 1.627520 1.014250 2.8932 75.17 -0.2398 -0.0366 0.2032 1172.7357 0.140920 -360.059585 -360.049983 -360.049039 -360.094528 32.630 -1613.755483 -1622.838675 -1632.322219 -1501.571934 10129 gdb_10130 CCN=C(C=O)NC 2.50282 1.469180 0.998080 0.5327 75.30 -0.2215 -0.0670 0.1545 1204.8839 0.151654 -381.131102 -381.121276 -381.120332 -381.166987 33.253 -1670.561362 -1680.392546 -1690.469085 -1552.335529 10130 gdb_10131 CCNC(=NC)C#N 3.35485 1.216410 0.909010 3.0827 75.30 -0.2389 -0.0356 0.2033 1270.1302 0.140786 -360.059701 -360.050128 -360.049184 -360.094483 32.629 -1613.828274 -1622.929664 -1632.413208 -1501.543696 10131 gdb_10132 CCOC(=NC)C#C 3.30004 1.285980 0.941600 0.4647 75.88 -0.2490 -0.0217 0.2273 1240.9585 0.138957 -363.832996 -363.823502 -363.822557 -363.867496 32.954 -1632.443956 -1641.595547 -1651.078463 -1520.342610 10132 gdb_10133 CCOC(=NC)C#N 3.38924 1.275940 0.943280 3.3319 70.47 -0.2765 -0.0462 0.2303 1219.2417 0.128567 -379.935544 -379.926391 -379.925447 -379.969829 31.032 -1548.189577 -1556.665969 -1565.556516 -1442.330692 10133 gdb_10134 CCCC(C#C)C#C 2.76062 1.254710 0.909010 0.7064 79.70 -0.2602 0.0352 0.2954 1288.1294 0.150357 -310.603406 -310.593807 -310.592862 -310.637833 34.643 -1773.654188 -1783.629699 -1793.705611 -1655.385685 10134 gdb_10135 CCCC(C#C)C#N 2.83760 1.252450 0.915040 3.7369 74.67 -0.2841 0.0145 0.2986 1262.1077 0.140107 -326.710587 -326.701346 -326.700402 -326.744865 32.528 -1692.307059 -1701.618038 -1711.101581 -1580.322431 10135 gdb_10136 CCCC(C#N)C#N 2.83548 1.259940 0.917880 4.5228 69.72 -0.3363 -0.0089 0.3274 1235.9882 0.129740 -342.814125 -342.805232 -342.804288 -342.848221 30.536 -1608.673915 -1617.314086 -1626.204634 -1502.952453 10136 gdb_10137 CCNC(C#C)C#N 2.76825 1.332380 0.948930 4.3658 71.65 -0.2548 0.0021 0.2568 1209.3699 0.128764 -342.744773 -342.735668 -342.734724 -342.778949 31.835 -1565.154911 -1573.662050 -1582.552598 -1459.483650 10137 gdb_10138 CCNC(C#N)C#N 2.81786 1.336410 0.955740 4.1855 66.86 -0.2763 -0.0203 0.2560 1183.2381 0.118268 -358.847995 -358.839200 -358.838256 -358.882015 29.954 -1481.323473 -1489.135960 -1497.433512 -1381.931695 10138 gdb_10139 CCOC(C#C)C#C 2.74147 1.402900 0.977990 1.1407 73.45 -0.2668 0.0091 0.2760 1190.0459 0.126143 -346.515294 -346.505975 -346.505031 -346.549570 32.963 -1582.029883 -1590.403363 -1599.293910 -1476.781563 10139 gdb_10140 CCOC(C#C)C#N 2.80785 1.400180 0.984620 3.2010 68.51 -0.2878 -0.0121 0.2756 1164.7283 0.115738 -362.620538 -362.611539 -362.610595 -362.654693 30.982 -1499.467268 -1507.152371 -1515.449923 -1400.520394 10140 gdb_10141 CCOC(C#N)C#N 2.79532 1.410360 0.987440 4.5876 63.51 -0.3134 -0.0368 0.2766 1140.5867 0.105232 -378.721445 -378.712760 -378.711816 -378.755480 29.087 -1414.183148 -1421.176108 -1428.880664 -1321.538347 10141 gdb_10142 COCC(C#C)C#C 2.85200 1.350170 0.961630 1.3535 72.96 -0.2601 0.0346 0.2947 1196.3745 0.126495 -346.514658 -346.505286 -346.504341 -346.549018 32.840 -1581.630787 -1589.971009 -1598.860929 -1476.435178 10142 gdb_10143 COCC(C#C)C#N 2.95490 1.347270 0.971340 4.4053 68.03 -0.2770 0.0132 0.2902 1168.1713 0.116232 -362.621589 -362.612569 -362.611625 -362.655817 30.745 -1500.126780 -1507.798705 -1516.096257 -1401.225714 10143 gdb_10144 [NH3+]CC[C-](C#N)C#N 2.65152 1.457990 1.064860 5.8583 66.29 -0.2686 -0.0032 0.2655 1095.9347 0.119264 -358.858483 -358.849861 -358.848917 -358.892223 29.837 -1487.904788 -1495.825834 -1504.123385 -1388.337307 10144 gdb_10145 C#CC(CCO)C#C 2.79615 1.263310 0.910690 1.4739 72.27 -0.2631 0.0329 0.2960 1227.8933 0.126838 -346.522478 -346.513059 -346.512114 -346.556832 33.407 -1586.537907 -1594.848636 -1603.738556 -1481.338533 10145 gdb_10146 OCCC(C#C)C#N 2.87210 1.262650 0.917120 2.9462 67.30 -0.2800 0.0121 0.2921 1201.4806 0.116556 -362.629284 -362.620220 -362.619276 -362.663482 31.300 -1504.955462 -1512.599777 -1520.897328 -1406.035571 10146 gdb_10147 CCNC(=NC)C=O 4.03611 1.113470 0.888280 3.0489 74.85 -0.2259 -0.0648 0.1611 1304.5725 0.151026 -381.126762 -381.116948 -381.116004 -381.162037 33.450 -1667.837973 -1677.676687 -1687.753226 -1549.229360 10147 gdb_10148 CCOC(=NC)C=O 4.02863 1.169670 0.922040 1.9704 69.53 -0.2415 -0.0711 0.1704 1251.8423 0.138890 -401.007169 -400.997694 -400.996749 -401.042129 31.941 -1605.063228 -1614.226114 -1623.709030 -1492.994513 10148 gdb_10149 CCCC(C=O)C#C 2.67464 1.256180 0.900750 2.3004 75.29 -0.2517 -0.0314 0.2203 1287.6577 0.150233 -347.784756 -347.775091 -347.774146 -347.820062 33.547 -1750.777093 -1760.710560 -1770.786472 -1632.804146 10149 gdb_10150 CCCC(C=O)C#N 2.49645 1.296290 0.900290 2.8368 70.18 -0.2767 -0.0515 0.2253 1267.3840 0.139996 -363.891183 -363.881869 -363.880925 -363.926377 31.466 -1668.956822 -1678.221365 -1687.704908 -1557.290968 10150 gdb_10151 CCNC(C=O)C#C 3.01875 1.300090 0.988470 1.3727 72.10 -0.2287 -0.0344 0.1943 1197.6898 0.139006 -363.821284 -363.811876 -363.810932 -363.855984 32.740 -1625.094570 -1634.300127 -1643.783671 -1513.118727 10151 gdb_10152 CCNC(C=O)C#N 2.61956 1.343620 0.936620 3.3696 67.20 -0.2619 -0.0577 0.2042 1213.9072 0.128496 -379.923832 -379.914606 -379.913662 -379.959277 30.827 -1540.840192 -1549.270775 -1558.161323 -1435.709217 10152 gdb_10153 CCOC(C=O)C#C 2.87559 1.303550 0.950070 2.8451 68.54 -0.2555 -0.0381 0.2174 1210.9240 0.125992 -383.698481 -383.689038 -383.688094 -383.733614 31.980 -1560.305521 -1568.600563 -1577.491110 -1455.338953 10153 gdb_10154 CCOC(C=O)C#N 3.04813 1.282530 0.952820 4.0320 63.32 -0.2816 -0.0587 0.2229 1188.6110 0.115433 -399.802412 -399.793237 -399.792293 -399.837863 30.074 -1476.918988 -1484.493021 -1492.790573 -1378.529341 10154 gdb_10155 CNCC(C=O)C#N 2.44686 1.440920 0.951490 1.9722 66.57 -0.2403 -0.0529 0.1874 1190.4729 0.128853 -379.926867 -379.917770 -379.916825 -379.961563 30.525 -1542.744682 -1551.256214 -1560.146134 -1437.143702 10155 gdb_10156 COCC(C=O)C#C 2.82216 1.338480 0.952730 3.4738 68.92 -0.2502 -0.0284 0.2219 1196.0892 0.126452 -383.696972 -383.687608 -383.686664 -383.731760 31.724 -1559.358610 -1567.703225 -1576.593772 -1454.175551 10156 gdb_10157 COCC(C=O)C#N 2.50294 1.477320 0.979680 2.8803 63.01 -0.2758 -0.0551 0.2206 1150.0846 0.116040 -399.802494 -399.793456 -399.792511 -399.837330 29.646 -1476.970443 -1484.630446 -1492.927370 -1378.194879 10157 gdb_10158 OCCC(C=O)C#C 2.70924 1.265590 0.904210 1.1384 67.96 -0.2551 -0.0346 0.2205 1225.6763 0.126731 -383.704057 -383.694575 -383.693630 -383.739323 32.294 -1563.804511 -1572.075080 -1580.965000 -1458.921402 10158 gdb_10159 OCCC(C=O)C#N 2.54994 1.295020 0.902340 2.4939 62.90 -0.2797 -0.0535 0.2261 1208.0351 0.116433 -399.810058 -399.800915 -399.799970 -399.845120 30.252 -1481.716921 -1489.311035 -1497.607959 -1383.083174 10159 gdb_10160 CCCC(C=O)C=O 2.57152 1.240070 0.880550 2.1288 70.00 -0.2577 -0.0545 0.2032 1302.6014 0.150183 -384.963514 -384.954002 -384.953058 -384.998911 32.211 -1726.273494 -1736.302343 -1746.378882 -1608.101627 10160 gdb_10161 CCCN(C=N)C=O 3.69925 1.121890 0.924210 5.4651 72.38 -0.2405 -0.0173 0.2232 1275.2738 0.152693 -381.142712 -381.133448 -381.132504 -381.177559 31.740 -1677.846742 -1688.030585 -1698.107125 -1558.969554 10161 gdb_10162 CCCN(C=O)C=O 3.77881 1.116800 0.925580 5.9101 67.40 -0.2513 -0.0358 0.2155 1255.4629 0.140096 -401.042931 -401.033769 -401.032825 -401.077786 30.907 -1627.504205 -1636.863502 -1646.347045 -1515.369602 10162 gdb_10163 CCNC(C=O)C=O 3.22919 1.172900 0.905680 4.3307 66.73 -0.2472 -0.0447 0.2025 1262.0826 0.138265 -400.997393 -400.987764 -400.986820 -401.033478 31.835 -1598.928700 -1607.994950 -1617.478494 -1487.565933 10163 gdb_10164 CCOC(C=O)C=O 3.20687 1.281760 0.973490 2.3498 63.50 -0.2496 -0.0528 0.1968 1179.7403 0.125954 -420.879720 -420.870506 -420.869562 -420.914554 30.767 -1537.358772 -1545.796885 -1554.687433 -1431.948555 10164 gdb_10165 COCC(C=O)C=O 2.64709 1.360470 0.938930 2.4192 63.35 -0.2576 -0.0506 0.2071 1197.5978 0.126301 -420.876647 -420.867301 -420.866357 -420.912010 30.537 -1535.430437 -1543.785719 -1552.676267 -1430.352172 10165 gdb_10166 C(CO)C(C=O)C=O 2.56021 1.228260 0.886150 2.7305 63.50 -0.2565 -0.0581 0.1983 1244.4883 0.126612 -420.879851 -420.870359 -420.869415 -420.915784 31.159 -1537.440976 -1545.704642 -1554.595189 -1432.720391 10166 gdb_10167 C(CO)N(C=N)C=O 3.72418 1.363170 1.059210 1.2058 65.25 -0.2541 -0.0384 0.2157 1073.1092 0.130988 -417.082444 -417.074285 -417.073341 -417.115397 29.074 -1503.694797 -1512.794305 -1521.684852 -1396.744045 10167 gdb_10168 C(CO)N(C=O)C=O 3.18310 1.458710 1.140470 6.3917 60.17 -0.2464 -0.0307 0.2157 1031.9512 0.116862 -436.963547 -436.954776 -436.953832 -436.997634 29.507 -1441.356798 -1449.183717 -1457.481269 -1341.855205 10168 gdb_10169 CCCC(=NC)OC 2.71496 1.248700 0.878540 2.6361 78.53 -0.2401 0.0355 0.2756 1371.0729 0.185956 -366.267971 -366.257433 -366.256489 -366.304639 35.738 -1904.709443 -1916.760126 -1928.615654 -1767.226614 10169 gdb_10170 CCC(=NC)OCC 2.63415 1.321700 0.948490 0.7330 78.73 -0.2384 0.0363 0.2747 1318.3892 0.186289 -366.278184 -366.267795 -366.266850 -366.314557 35.652 -1911.118193 -1923.262374 -1935.117274 -1773.450248 10170 gdb_10171 CCOC(=NC)CO 2.48153 1.438040 0.939370 1.3572 71.41 -0.2424 0.0271 0.2696 1264.1303 0.162813 -402.198001 -402.187879 -402.186934 -402.234221 34.331 -1724.469406 -1735.003399 -1745.672307 -1599.820390 10171 gdb_10172 CN=C(CCO)OC 3.74934 1.065040 0.862200 1.7292 70.45 -0.2437 0.0196 0.2632 1343.6744 0.162426 -402.182761 -402.172470 -402.171526 -402.218714 34.608 -1714.906168 -1725.334113 -1736.003649 -1590.089608 10172 gdb_10173 CN=C(COC)OC 2.62896 1.558650 1.150370 1.5176 71.30 -0.2444 0.0161 0.2605 1119.8660 0.162672 -402.178196 -402.168016 -402.167072 -402.214452 33.845 -1712.041590 -1722.539188 -1733.208723 -1587.415165 10173 gdb_10174 CCC(CCO)C#C 3.20592 1.069470 0.846360 0.9980 77.21 -0.2576 0.0515 0.3091 1381.5900 0.174324 -348.972263 -348.962128 -348.961184 -349.007440 35.973 -1868.096803 -1879.512447 -1890.774978 -1736.671946 10174 gdb_10175 CCC(CCO)C#N 3.31751 1.068550 0.852070 3.0028 72.08 -0.2743 0.0325 0.3068 1355.7251 0.164052 -365.081449 -365.071638 -365.070693 -365.116574 33.897 -1788.007829 -1798.737606 -1809.406514 -1662.927715 10175 gdb_10176 CCC(COC)C#C 2.89261 1.189920 0.884880 1.0148 78.24 -0.2578 0.0556 0.3134 1343.7674 0.174014 -348.965791 -348.955710 -348.954766 -349.001002 35.426 -1864.035565 -1875.485094 -1886.747626 -1732.632043 10176 gdb_10177 CCC(COC)C#N 3.38465 1.140180 0.903070 4.4730 72.92 -0.2693 0.0365 0.3058 1319.2987 0.163689 -365.073139 -365.063366 -365.062422 -365.108289 33.361 -1782.793230 -1793.546851 -1804.216387 -1657.728803 10177 gdb_10178 CCCC(CC)C#C 2.89185 1.085110 0.829590 0.7249 84.90 -0.2569 0.0574 0.3143 1455.1989 0.197733 -313.050880 -313.040508 -313.039564 -313.086413 37.273 -2053.762911 -2066.807568 -2079.256092 -1909.446509 10178 gdb_10179 CCCC(CC)C#N 3.27571 1.063780 0.851260 3.8260 79.36 -0.3106 0.0355 0.3461 1420.4409 0.187563 -329.161984 -329.151995 -329.151051 -329.197180 35.122 -1974.877500 -1987.273312 -1999.128840 -1836.727001 10179 gdb_10180 CCCC(CO)C#C 3.14054 1.070280 0.834620 1.5397 77.61 -0.2583 0.0464 0.3047 1398.3117 0.174668 -348.973910 -348.963939 -348.962995 -349.009054 35.661 -1869.130310 -1880.648866 -1891.911397 -1737.684745 10180 gdb_10181 CCCC(CO)C#N 3.39619 1.059670 0.851560 3.2512 72.10 -0.2820 0.0272 0.3091 1365.0256 0.164316 -365.083476 -365.073812 -365.072868 -365.118447 33.670 -1789.279790 -1800.101810 -1810.771346 -1664.103040 10181 gdb_10182 CCCC(NC)C#N 3.01161 1.120780 0.855140 4.5724 76.63 -0.2435 0.0307 0.2743 1380.3957 0.176185 -345.193135 -345.183250 -345.182306 -345.228356 34.466 -1845.820861 -1857.392755 -1868.655286 -1714.063424 10182 gdb_10183 CCCC(OC)C#C 3.05127 1.150300 0.876240 0.8181 78.25 -0.2620 0.0394 0.3014 1361.7114 0.173847 -348.965333 -348.955266 -348.954322 -349.000466 35.521 -1863.748166 -1875.206480 -1886.469012 -1732.295698 10183 gdb_10184 CCCC(OC)C#N 3.09705 1.148200 0.878470 3.4228 73.14 -0.2850 0.0193 0.3043 1337.3420 0.163536 -365.072606 -365.062866 -365.061922 -365.107611 33.532 -1782.458767 -1793.233097 -1803.902632 -1657.303352 10184 gdb_10185 CCNC(CC)C#N 2.16234 1.444360 0.915440 4.4247 76.55 -0.2431 0.0315 0.2746 1309.6180 0.176085 -345.196222 -345.186358 -345.185414 -345.231440 34.510 -1847.757981 -1859.343052 -1870.605584 -1715.998662 10185 gdb_10186 CCNC(CN)C#N 2.13594 1.490210 0.928230 4.6825 73.13 -0.2341 0.0338 0.2678 1270.2382 0.165657 -361.241279 -361.231654 -361.230710 -361.276021 33.774 -1727.427483 -1738.273349 -1748.942884 -1601.746843 10186 gdb_10187 CCNC(CO)C#N 2.98617 1.215790 0.988050 3.5068 69.30 -0.2410 0.0259 0.2669 1228.3408 0.153046 -381.118776 -381.109338 -381.108394 -381.153608 32.850 -1662.826686 -1672.901343 -1682.977883 -1543.940086 10187 gdb_10188 CCOC(CC)C#C 2.08234 1.579050 0.952390 0.7390 78.19 -0.2605 0.0407 0.3013 1275.8805 0.173658 -348.970736 -348.960669 -348.959724 -349.005929 35.641 -1867.138597 -1878.596911 -1889.858815 -1735.723779 10188 gdb_10189 CCOC(CC)C#N 2.11359 1.573570 0.956930 3.4203 73.08 -0.2825 0.0212 0.3036 1251.2589 0.163326 -365.078194 -365.068447 -365.067502 -365.113279 33.655 -1785.965288 -1796.735225 -1807.404133 -1660.860073 10189 gdb_10190 CCOC(CN)C#N 2.14060 1.591040 0.964790 3.2958 69.50 -0.2511 0.0187 0.2698 1217.3125 0.152823 -381.120203 -381.110651 -381.109707 -381.155028 33.008 -1663.722142 -1673.725263 -1683.801802 -1544.831149 10190 gdb_10191 CCOC(CO)C#C 2.81078 1.313780 1.032500 2.3703 71.07 -0.2542 0.0344 0.2886 1196.2577 0.150451 -384.888548 -384.878875 -384.877930 -384.923797 33.919 -1679.231654 -1689.159474 -1699.235386 -1560.966916 10191 gdb_10192 CCOC(CO)C#N 2.61867 1.423590 1.063200 4.2575 65.74 -0.2834 0.0151 0.2985 1149.7728 0.140239 -400.998708 -400.989392 -400.988448 -401.033372 31.950 -1599.753874 -1609.016535 -1618.500078 -1487.499417 10192 gdb_10193 CNC(CCO)C#N 2.45132 1.272620 0.879840 3.7795 69.01 -0.2413 0.0295 0.2709 1280.2984 0.152643 -381.109122 -381.099377 -381.098433 -381.144304 33.476 -1656.768715 -1666.650726 -1676.727266 -1538.101743 10193 gdb_10194 CNC(COC)C#N 2.32682 1.692420 1.126270 3.7363 68.95 -0.2384 0.0282 0.2666 1105.3877 0.152634 -381.103461 -381.093826 -381.092882 -381.138595 32.647 -1653.216386 -1663.167424 -1673.243963 -1534.519294 10194 gdb_10195 CNCC(NC)C#N 2.96963 1.202670 0.901780 4.7466 73.75 -0.2335 0.0325 0.2660 1303.4457 0.165430 -361.231377 -361.221787 -361.220843 -361.266008 33.362 -1721.213889 -1732.081717 -1742.751253 -1595.463595 10195 gdb_10196 CNCC(OC)C#N 3.31614 1.183880 0.915590 2.6930 69.69 -0.2349 0.0129 0.2478 1282.7533 0.152419 -381.106669 -381.097003 -381.096059 -381.141685 32.707 -1655.229435 -1665.161020 -1675.237559 -1536.458297 10196 gdb_10197 COC(CCO)C#C 3.10002 1.142890 0.872910 1.5572 70.71 -0.2582 0.0339 0.2921 1303.1873 0.150487 -384.885275 -384.875428 -384.874484 -384.920301 34.262 -1677.177817 -1686.996451 -1697.072990 -1558.773144 10197 gdb_10198 COC(CCO)C#N 3.14921 1.140620 0.875100 2.8656 65.76 -0.2758 0.0136 0.2893 1278.8882 0.140159 -400.991887 -400.982376 -400.981432 -401.026751 32.274 -1595.473635 -1604.613932 -1614.097475 -1483.344680 10198 gdb_10199 COCC(CO)C#C 2.94098 1.203500 0.892820 2.0269 71.09 -0.2567 0.0560 0.3128 1288.1222 0.150439 -384.884264 -384.874324 -384.873380 -384.919425 34.234 -1676.543406 -1686.303681 -1696.380220 -1558.223446 10199 gdb_10200 COCC(CO)C#N 3.52015 1.135070 0.902910 4.0326 65.68 -0.2749 0.0278 0.3026 1265.0740 0.140469 -400.993795 -400.984372 -400.983428 -401.028625 31.885 -1596.670923 -1605.866440 -1615.349983 -1484.520632 10200 gdb_10201 COCC(OC)C#C 2.74989 1.362470 0.956490 1.5047 71.75 -0.2482 0.0385 0.2868 1225.5181 0.149813 -384.873782 -384.863856 -384.862912 -384.909116 33.874 -1669.965856 -1679.734916 -1689.811456 -1551.754456 10201 gdb_10202 COCC(OC)C#N 3.37492 1.321870 1.009790 2.4085 65.56 -0.2666 0.0114 0.2780 1165.4012 0.139620 -400.980435 -400.970778 -400.969834 -401.015739 31.929 -1588.287402 -1597.336082 -1606.819626 -1476.434551 10202 gdb_10203 OCCC(CO)C#C 3.19763 1.072190 0.834950 0.8523 70.30 -0.2607 0.0439 0.3046 1333.5345 0.151160 -384.893254 -384.883480 -384.882536 -384.928301 34.403 -1682.184712 -1692.049153 -1702.125693 -1563.793216 10203 gdb_10204 OCCC(CO)C#N 3.44296 1.063570 0.852310 2.4968 64.92 -0.2791 0.0240 0.3031 1300.4996 0.140808 -401.002868 -400.993391 -400.992446 -401.037741 32.436 -1602.364312 -1611.525943 -1621.008859 -1490.241004 10204 gdb_10205 CCC(CCO)C=O 3.13846 1.059250 0.841110 1.4818 72.31 -0.2478 -0.0213 0.2266 1381.4163 0.173984 -386.149787 -386.139550 -386.138606 -386.186060 34.888 -1842.818858 -1854.169868 -1865.432400 -1711.825727 10205 gdb_10206 CCC(COC)C=O 3.30789 1.120580 0.888640 3.5937 73.13 -0.2439 -0.0158 0.2281 1345.3290 0.173732 -386.142783 -386.132649 -386.131705 -386.178609 34.337 -1838.423785 -1849.839429 -1861.101960 -1707.150157 10206 gdb_10207 CCCC(CC)C=O 3.09892 1.054720 0.839370 2.6310 79.47 -0.2449 -0.0184 0.2265 1447.8613 0.197424 -350.229825 -350.219383 -350.218438 -350.266242 36.151 -2029.376656 -2042.376760 -2054.824656 -1885.358948 10207 gdb_10208 CCCC(CO)C=O 3.14407 1.083890 0.855820 3.8358 72.38 -0.2429 -0.0151 0.2278 1372.6583 0.174115 -386.150008 -386.139885 -386.138940 -386.185776 34.810 -1842.957537 -1854.380084 -1865.641988 -1711.647514 10208 gdb_10209 CCCC(OC)C=O 2.60946 1.202070 0.873520 1.9947 73.15 -0.2428 -0.0295 0.2133 1359.1737 0.173567 -386.144191 -386.134062 -386.133118 -386.180096 34.496 -1839.307318 -1850.726099 -1861.988630 -1708.083263 10209 gdb_10210 CCCN(CC)C=O 3.04873 1.125290 0.901220 3.8531 76.93 -0.2371 0.0337 0.2707 1359.5363 0.187589 -366.298999 -366.289053 -366.288109 -366.334750 34.644 -1924.179792 -1936.601961 -1948.457488 -1786.121537 10210 gdb_10211 CCN(CCO)C=O 3.34776 1.314580 1.033130 5.2806 69.54 -0.2453 0.0130 0.2583 1171.6380 0.165055 -402.223592 -402.214454 -402.213510 -402.258125 32.383 -1740.527988 -1751.679451 -1762.348986 -1614.820365 10211 gdb_10212 CCOC(CC)C=O 2.19005 1.430460 0.924210 2.0960 73.06 -0.2421 -0.0287 0.2135 1299.0858 0.173451 -386.149684 -386.139588 -386.138644 -386.185578 34.570 -1842.754225 -1854.193714 -1865.456245 -1711.523267 10212 gdb_10213 CCOC(CO)C=O 2.68043 1.318240 0.990380 3.4583 65.39 -0.2455 -0.0323 0.2132 1213.0630 0.150426 -422.070834 -422.061176 -422.060232 -422.106306 32.883 -1656.941907 -1666.878512 -1676.955052 -1538.561079 10213 gdb_10214 COC(CCO)C=O 2.64934 1.192290 0.870770 2.6399 65.96 -0.2450 -0.0336 0.2113 1301.0551 0.150228 -422.063946 -422.054055 -422.053110 -422.099662 33.235 -1652.619625 -1662.410020 -1672.485933 -1534.391909 10214 gdb_10215 COCC(CO)C=O 3.98237 1.056790 0.881570 3.7254 65.47 -0.2537 -0.0353 0.2184 1301.1669 0.151219 -422.067497 -422.058042 -422.057098 -422.102335 32.280 -1654.847910 -1664.911899 -1674.988438 -1536.069241 10215 gdb_10216 COCC(OC)C=O 2.29524 1.674600 1.135070 3.0129 65.28 -0.2434 -0.0301 0.2133 1101.3185 0.149968 -422.053244 -422.043452 -422.042508 -422.088716 32.656 -1645.904024 -1655.756543 -1665.833082 -1527.523196 10216 gdb_10217 OCCC(CO)C=O 3.23318 1.089970 0.869480 2.3036 64.82 -0.2443 -0.0217 0.2226 1298.6250 0.150778 -422.070526 -422.060580 -422.059636 -422.106143 33.545 -1656.748634 -1666.504517 -1676.581056 -1538.458795 10217 gdb_10218 CCC(CC)CCO 2.15308 1.153980 0.813740 1.3365 82.04 -0.2609 0.0809 0.3418 1496.4433 0.221579 -351.410757 -351.399876 -351.398931 -351.447203 38.566 -2142.570495 -2157.072228 -2170.706116 -1985.200023 10218 gdb_10219 CCC(CC)COC 2.72047 1.146750 0.866910 1.1355 82.97 -0.2515 0.0860 0.3375 1440.4565 0.221253 -351.404922 -351.394056 -351.393112 -351.441459 38.015 -2138.908980 -2153.420125 -2167.054641 -1981.595611 10219 gdb_10220 CCC(CCO)OC 3.19380 1.051810 0.840930 1.1768 75.00 -0.2443 0.0774 0.3217 1415.1435 0.197508 -387.329570 -387.318840 -387.317896 -387.365983 37.074 -1955.291689 -1968.110442 -1980.558966 -1811.015447 10220 gdb_10221 CCC(CO)CCO 2.18979 1.178100 0.823740 1.3619 75.07 -0.2574 0.0787 0.3361 1434.8449 0.198183 -387.332963 -387.322298 -387.321354 -387.369167 37.301 -1957.420827 -1970.280369 -1982.728892 -1813.013436 10221 gdb_10222 CCC(CO)COC 3.01304 1.147210 0.885040 3.0105 75.67 -0.2454 0.0781 0.3235 1374.1126 0.198651 -387.332070 -387.321817 -387.320873 -387.367579 36.132 -1956.860461 -1969.978537 -1982.427060 -1812.016951 10222 gdb_10223 CCC(COC)OC 3.18852 1.148970 0.899550 1.2780 76.33 -0.2408 0.0879 0.3287 1366.3997 0.197318 -387.323778 -387.313155 -387.312211 -387.359818 36.466 -1951.657156 -1964.543054 -1976.991577 -1807.146854 10223 gdb_10224 CCCC(CC)CC 2.13179 1.150320 0.811060 0.0469 89.28 -0.2945 0.0909 0.3854 1561.9638 0.244963 -315.490766 -315.479656 -315.478712 -315.527417 39.853 -2329.110095 -2345.245862 -2360.066369 -2158.753324 10224 gdb_10225 CCCC(CC)CO 3.10496 0.977580 0.795390 1.4413 82.41 -0.2628 0.0764 0.3392 1532.4150 0.221543 -351.412030 -351.401132 -351.400187 -351.448574 38.557 -2143.369314 -2157.860379 -2171.494267 -1986.060337 10225 gdb_10226 CCCC(CC)OC 3.15240 1.059220 0.844110 0.9815 82.50 -0.2423 0.0849 0.3272 1475.0180 0.220813 -351.409304 -351.398339 -351.397395 -351.445852 38.346 -2141.658724 -2156.107746 -2169.742262 -1984.352258 10226 gdb_10227 CCCC(CO)CO 2.27516 1.156170 0.819310 2.0082 74.97 -0.2533 0.0722 0.3254 1447.8911 0.198345 -387.336150 -387.325576 -387.324632 -387.372143 37.225 -1959.420698 -1972.337343 -1984.785867 -1814.880902 10227 gdb_10228 CCCC(CO)OC 2.70088 1.174510 0.916790 2.1170 75.17 -0.2492 0.0741 0.3233 1363.3704 0.198118 -387.334314 -387.323928 -387.322983 -387.370234 36.409 -1958.268591 -1971.303208 -1983.751104 -1813.682988 10228 gdb_10229 CCC(CC)OCC 1.80057 1.683390 0.944500 0.8824 82.47 -0.2409 0.0836 0.3245 1350.6547 0.220738 -351.414771 -351.403857 -351.402913 -351.451377 38.416 -2145.089316 -2159.570341 -2173.204857 -1987.819245 10229 gdb_10230 CCOC(CC)CO 2.09400 1.497980 1.002970 2.1241 75.21 -0.2482 0.0743 0.3225 1277.7389 0.198085 -387.339668 -387.329343 -387.328399 -387.375499 36.466 -1961.628275 -1974.701170 -1987.149693 -1816.986822 10230 gdb_10231 CCOC(CO)CO 2.76268 1.355220 1.149170 2.1676 68.00 -0.2500 0.0717 0.3216 1155.0927 0.175873 -423.263340 -423.253808 -423.252863 -423.297870 34.124 -1777.398535 -1789.191311 -1800.453215 -1645.055632 10231 gdb_10232 COC(CO)CCO 2.73771 1.167720 0.912520 2.1473 67.73 -0.2487 0.0692 0.3179 1305.0978 0.174844 -423.254516 -423.244375 -423.243431 -423.290238 35.126 -1771.861395 -1783.272019 -1794.534550 -1640.266483 10232 gdb_10233 COCC(CO)CO 3.12132 1.156760 0.891460 4.1959 68.58 -0.2441 0.0700 0.3140 1308.9770 0.175184 -423.252644 -423.242627 -423.241683 -423.287799 34.879 -1770.686698 -1782.175133 -1793.437665 -1638.735988 10233 gdb_10234 COCC(CO)OC 3.28877 1.155890 0.903140 2.4836 68.93 -0.2549 0.0806 0.3355 1304.7017 0.174463 -423.247169 -423.237036 -423.236092 -423.282694 34.709 -1767.251087 -1778.666730 -1789.929262 -1635.532555 10234 gdb_10235 C(CO)C(CO)CO 2.29584 1.153210 0.817640 1.4887 67.56 -0.2556 0.0664 0.3220 1386.6392 0.175084 -423.256771 -423.246479 -423.245535 -423.292522 35.870 -1773.276428 -1784.592298 -1795.854829 -1641.699713 10235 gdb_10236 CC(=O)C(C#C)C#C 2.35334 1.991130 1.198550 2.4800 69.49 -0.2501 -0.0262 0.2240 991.0232 0.102069 -345.344604 -345.335485 -345.334541 -345.379141 31.824 -1475.262991 -1481.984868 -1489.689423 -1383.549413 10236 gdb_10237 CC(=O)C(C#C)C#N 2.20400 1.951370 1.333230 2.8679 64.58 -0.2708 -0.0492 0.2216 942.4754 0.091916 -361.451461 -361.442740 -361.441796 -361.485542 29.678 -1393.712549 -1399.794994 -1406.906553 -1308.090201 10237 gdb_10238 CC(=O)C(C#N)C#N 2.22850 1.943970 1.344240 1.9575 59.90 -0.2969 -0.0705 0.2264 920.4764 0.081285 -377.552762 -377.544317 -377.543373 -377.587058 27.784 -1308.675667 -1314.042124 -1320.560688 -1229.565607 10238 gdb_10239 NC(=[NH2+])[C-](C#C)C#N 2.35819 2.171160 1.134380 6.2152 73.54 -0.2048 -0.0151 0.1896 972.2505 0.095036 -357.643536 -357.635115 -357.634171 -357.675999 31.041 -1353.366231 -1359.636300 -1366.747860 -1266.368383 10239 gdb_10240 NC(=[NH2+])[C-](C#N)C#N 2.40049 2.180000 1.145840 7.6934 66.86 -0.2329 -0.0319 0.2010 944.3666 0.084863 -373.750386 -373.742326 -373.741382 -373.782735 28.883 -1271.811396 -1277.418816 -1283.937380 -1191.119386 10240 gdb_10241 C#CC(C#C)C(=O)N 2.29508 2.030240 1.275760 3.3424 65.77 -0.2490 0.0124 0.2614 943.9797 0.092306 -361.418214 -361.409491 -361.408547 -361.451912 31.165 -1372.849757 -1378.930947 -1386.042507 -1286.987074 10241 gdb_10242 CC(=O)C(C=O)C#C 2.48448 1.871580 1.203890 1.4723 65.46 -0.2561 -0.0594 0.1967 982.1708 0.102314 -382.528456 -382.519515 -382.518571 -382.562527 30.590 -1453.955923 -1460.788869 -1468.493424 -1361.693902 10242 gdb_10243 NC(=O)C(C=O)C#C 2.64602 1.950810 1.174720 1.7283 61.31 -0.2601 -0.0553 0.2047 950.6814 0.092667 -398.601739 -398.593404 -398.592459 -398.634932 29.493 -1351.337494 -1357.661530 -1364.772462 -1264.901894 10243 gdb_10244 CC(=N)N(C=N)C=O 2.67771 1.952710 1.209480 2.7901 66.61 -0.2625 -0.0269 0.2356 968.9898 0.118482 -396.011151 -396.002837 -396.001893 -396.044313 29.039 -1447.029479 -1455.143170 -1463.440722 -1346.843274 10244 gdb_10245 CC(=N)N(C=O)C=O 3.22644 1.734320 1.156920 6.0345 62.14 -0.2550 -0.0411 0.2140 975.0861 0.105308 -415.896473 -415.888126 -415.887182 -415.929900 28.515 -1387.338940 -1394.543371 -1402.247927 -1294.056590 10245 gdb_10246 CC(=O)N(C=N)C=N 2.56328 1.974170 1.417790 4.3223 67.73 -0.2447 -0.0216 0.2231 919.5320 0.117148 -396.001656 -395.992915 -395.991971 -396.035767 29.856 -1441.071281 -1448.917026 -1457.214577 -1341.480583 10246 gdb_10247 CC(=O)N(C=N)C=O 3.19348 1.755010 1.148940 2.8041 62.34 -0.2596 -0.0400 0.2196 977.0863 0.105413 -415.900481 -415.892058 -415.891113 -415.934323 28.546 -1389.853996 -1397.010737 -1404.714665 -1296.832062 10247 gdb_10248 CC(=O)N(C=O)C=O 3.28561 1.731180 1.141880 4.4880 57.34 -0.2626 -0.0500 0.2125 962.4800 0.092533 -435.796744 -435.788247 -435.787303 -435.832599 27.849 -1337.029034 -1343.250785 -1350.362345 -1252.007839 10248 gdb_10249 C(=N)N(C=O)C(=N)N 2.71583 2.066400 1.194880 3.1393 63.19 -0.2432 -0.0316 0.2116 939.5500 0.108209 -412.076264 -412.068529 -412.067585 -412.108582 28.172 -1339.284301 -1346.872140 -1354.576695 -1244.945853 10249 gdb_10250 C(=O)N(C=O)C(=N)N 3.24593 1.685810 1.212740 4.1668 58.12 -0.2640 -0.0497 0.2143 939.6972 0.094808 -431.956891 -431.948869 -431.947925 -431.989792 27.956 -1276.647608 -1283.166799 -1290.278358 -1189.412562 10250 gdb_10251 C(=N)N(C=N)C(=O)N 2.72066 2.095920 1.183890 1.6870 63.23 -0.2590 -0.0240 0.2350 942.6024 0.108530 -412.090474 -412.082683 -412.081739 -412.122873 28.108 -1348.201204 -1355.753902 -1363.458458 -1253.913584 10251 gdb_10252 C(=N)N(C=O)C(=O)N 2.72561 2.097240 1.185250 3.2406 58.24 -0.2678 -0.0384 0.2294 923.0500 0.096030 -431.987503 -431.979878 -431.978934 -432.019799 27.187 -1295.856913 -1302.625225 -1309.736785 -1208.242224 10252 gdb_10253 C(=O)N(C=O)C(=O)N 3.32207 1.752510 1.177270 5.3061 53.61 -0.2648 -0.0507 0.2141 923.8636 0.082512 -451.863514 -451.855572 -451.854628 -451.896380 27.181 -1230.323638 -1236.004477 -1242.523041 -1149.804193 10253 gdb_10254 CC(C)C(C#C)C#C 2.15572 2.010530 1.092540 0.6020 79.34 -0.2603 0.0336 0.2940 1095.7846 0.149826 -310.604445 -310.594878 -310.593934 -310.638237 35.326 -1774.306170 -1784.301761 -1794.378301 -1655.639198 10254 gdb_10255 CC(C)C(C#C)C#N 2.17750 2.021080 1.100960 3.8152 74.19 -0.2848 0.0134 0.2982 1069.7361 0.139560 -326.711852 -326.702639 -326.701695 -326.745538 33.205 -1693.100858 -1702.429407 -1711.912950 -1580.744744 10255 gdb_10256 CC(C)C(C#N)C#N 2.17774 2.048750 1.108510 4.5407 69.23 -0.3347 -0.0092 0.3255 1044.5112 0.129246 -342.815671 -342.806819 -342.805875 -342.849124 31.187 -1609.644044 -1618.309943 -1627.200490 -1503.519094 10256 gdb_10257 CC(O)C(C#C)C#C 2.17432 2.077490 1.112630 0.9529 72.43 -0.2589 0.0255 0.2844 1042.9013 0.126583 -346.532477 -346.523305 -346.522361 -346.565910 33.759 -1592.812370 -1601.278094 -1610.168641 -1487.035060 10257 gdb_10258 CC(O)C(C#C)C#N 2.22444 2.057690 1.118350 4.8004 67.05 -0.2863 0.0138 0.3001 1021.4613 0.115717 -362.635333 -362.626220 -362.625276 -362.669038 32.152 -1508.751264 -1516.364831 -1524.662382 -1409.522011 10258 gdb_10259 CN(C)C(C#C)C#N 2.27081 2.126100 1.145550 3.8985 71.46 -0.2414 -0.0023 0.2391 1020.9438 0.127869 -342.733807 -342.724837 -342.723893 -342.767185 32.034 -1558.273647 -1566.865500 -1575.756048 -1452.101634 10259 gdb_10260 CN(C)C(C#N)C#N 2.41981 1.872090 1.326890 4.0421 65.85 -0.2617 -0.0204 0.2413 959.1693 0.117587 -358.840180 -358.831427 -358.830483 -358.873494 30.222 -1476.419490 -1484.258333 -1492.555884 -1376.584691 10260 gdb_10261 CC(C)C(C=O)C#C 2.06069 2.011560 1.082120 2.4388 74.88 -0.2506 -0.0312 0.2193 1098.6881 0.149803 -347.785584 -347.775962 -347.775018 -347.820213 34.155 -1751.296670 -1761.257121 -1771.333660 -1632.898900 10261 gdb_10262 CC(C)C(C=O)C#N 2.09430 2.020380 1.090420 3.2453 69.58 -0.2759 -0.0527 0.2232 1070.7486 0.139524 -363.891617 -363.882343 -363.881399 -363.926163 32.115 -1669.229161 -1678.518804 -1688.002348 -1557.156681 10262 gdb_10263 CC(O)C(C=O)C#C 2.26317 1.790660 1.268130 3.0948 67.08 -0.2535 -0.0334 0.2201 1008.3858 0.126389 -383.712750 -383.703435 -383.702491 -383.747488 32.693 -1569.259447 -1577.634810 -1586.525357 -1464.045013 10263 gdb_10264 CC(O)C(C=O)C#N 2.19674 2.004320 1.102390 3.3365 62.79 -0.2788 -0.0592 0.2196 1022.9840 0.115786 -399.814492 -399.805429 -399.804485 -399.848983 30.986 -1484.499296 -1492.143611 -1500.441162 -1385.507242 10264 gdb_10265 CN(C)C(C=O)C#C 2.58102 1.708260 1.293620 2.6396 70.59 -0.2330 -0.0305 0.2026 1008.6750 0.138226 -363.812567 -363.803181 -363.802237 -363.846633 32.983 -1619.624574 -1628.843937 -1638.327480 -1507.250890 10265 gdb_10266 CN(C)C(C=O)C#N 2.64403 1.709490 1.309520 4.7012 65.66 -0.2525 -0.0502 0.2022 983.1499 0.127863 -379.918785 -379.909704 -379.908760 -379.952720 31.059 -1537.673154 -1546.194726 -1555.085274 -1431.594640 10266 gdb_10267 CC(C)C(C=O)C=O 1.99209 1.968040 1.073930 3.4218 70.01 -0.2532 -0.0574 0.1958 1104.2129 0.149658 -384.960606 -384.950968 -384.950023 -384.995846 33.047 -1724.448698 -1734.398480 -1744.474392 -1606.178311 10267 gdb_10268 CC(C)N(C=N)C=O 2.26754 1.772540 1.274050 2.0156 71.75 -0.2526 -0.0204 0.2322 1043.2931 0.153144 -381.157051 -381.148039 -381.147094 -381.190901 32.112 -1686.844593 -1697.186569 -1707.262481 -1567.341779 10268 gdb_10269 CC(C)N(C=O)C=O 2.99913 1.450510 1.245780 5.9683 66.87 -0.2484 -0.0344 0.2140 1047.9436 0.139789 -401.042569 -401.033519 -401.032575 -401.076441 31.545 -1627.277047 -1636.706624 -1646.190168 -1514.525602 10269 gdb_10270 CC(O)C(C=O)C=O 2.39159 1.623150 1.239710 1.9686 62.14 -0.2540 -0.0546 0.1994 1021.5279 0.126063 -420.884737 -420.875244 -420.874299 -420.920519 31.882 -1540.506985 -1548.770023 -1557.659943 -1435.691646 10270 gdb_10271 CN(C)C(C=O)C=O 2.71490 1.627740 1.289470 2.0978 65.73 -0.2167 -0.0429 0.1738 1005.2112 0.138148 -400.991541 -400.982245 -400.981301 -401.025610 31.970 -1595.256517 -1604.531728 -1614.015271 -1482.628692 10271 gdb_10272 CN=C(C#N)N(C)C 2.69895 1.833020 1.121410 2.9616 75.91 -0.2294 -0.0371 0.1924 1062.1225 0.140344 -360.050304 -360.040631 -360.039687 -360.084850 32.549 -1607.931572 -1616.970211 -1626.453755 -1495.498902 10272 gdb_10273 CN=C(C=O)N(C)C 2.94881 1.658450 1.115080 2.5451 74.85 -0.2233 -0.0605 0.1629 1084.7957 0.150911 -381.113688 -381.104006 -381.103062 -381.148220 33.201 -1659.633921 -1669.555465 -1679.632005 -1540.559068 10273 gdb_10274 CC(=O)C(=NC)NC 2.35960 1.967770 1.094780 2.3986 73.63 -0.2246 -0.0448 0.1798 1094.3817 0.150995 -381.139023 -381.128960 -381.128016 -381.174884 34.130 -1675.531861 -1685.214325 -1695.290865 -1557.290968 10274 gdb_10275 CNC(=NC)C(=O)N 2.48065 1.968320 1.112730 1.9995 69.56 -0.2227 -0.0171 0.2056 1055.3517 0.141139 -397.215395 -397.205729 -397.204785 -397.250562 33.415 -1574.851807 -1583.894212 -1593.377755 -1462.552797 10275 gdb_10276 CNC(=[NH+]C)C([O-])=O 2.45191 1.943950 1.099390 8.7050 65.36 -0.2225 -0.0307 0.1918 1049.1304 0.129567 -417.093603 -417.084606 -417.083662 -417.127597 30.867 -1510.697170 -1519.270825 -1528.161373 -1404.399655 10276 gdb_10277 CC(=O)C(CO)C#C 2.43980 1.866360 1.128340 3.0178 67.00 -0.2518 -0.0327 0.2191 1034.5803 0.127205 -383.723284 -383.714219 -383.713274 -383.757452 32.217 -1575.869627 -1584.401867 -1593.291787 -1470.297513 10277 gdb_10278 CC(=O)C(CO)C#N 2.65509 1.690870 1.091390 1.6031 61.86 -0.2705 -0.0421 0.2284 1041.8644 0.116114 -399.825893 -399.816797 -399.815853 -399.860683 30.850 -1491.653526 -1499.277133 -1507.574685 -1392.849097 10278 gdb_10279 CCC(C#C)C(C)=O 2.52370 1.666020 1.084070 2.1028 73.98 -0.2432 -0.0176 0.2255 1120.1355 0.149719 -347.797945 -347.788180 -347.787236 -347.833171 34.326 -1759.053309 -1768.924026 -1779.000565 -1641.030161 10279 gdb_10280 CCC(C#C)C(N)=O 2.50710 1.759950 1.086030 3.0158 70.74 -0.2436 0.0290 0.2725 1081.9664 0.139925 -363.871978 -363.862583 -363.861639 -363.906594 33.679 -1656.905512 -1666.119226 -1675.602770 -1544.876957 10280 gdb_10281 CCC(C#N)C(C)=O 2.56717 1.684680 1.081710 2.1010 69.08 -0.2674 -0.0355 0.2320 1096.7754 0.139431 -363.905410 -363.896018 -363.895074 -363.940455 32.239 -1677.884392 -1687.099990 -1696.583533 -1566.125040 10281 gdb_10282 CCC(C#N)C(N)=O 2.55310 1.764300 1.095200 0.5797 65.73 -0.2667 0.0102 0.2769 1056.9535 0.129717 -379.979288 -379.970294 -379.969350 -380.013519 31.566 -1575.639331 -1584.215496 -1593.106044 -1469.746560 10282 gdb_10283 C[NH2+]C(C#C)C([O-])=O 2.43381 1.880310 1.123590 5.0090 63.52 -0.2559 0.0099 0.2658 1025.1517 0.117436 -399.785269 -399.776731 -399.775787 -399.818738 30.251 -1466.161601 -1474.135358 -1482.432909 -1366.528232 10283 gdb_10284 CNC(C#N)C(C)=O 2.67905 1.651780 1.185600 2.7425 66.06 -0.2483 -0.0435 0.2048 1043.9454 0.128301 -379.939295 -379.930016 -379.929071 -379.973716 31.572 -1550.543364 -1558.940689 -1567.830609 -1444.769819 10284 gdb_10285 CNC(C#N)C(N)=O 2.71405 1.686380 1.201510 3.0603 62.46 -0.2444 -0.0070 0.2374 1008.0644 0.118245 -396.010625 -396.001642 -396.000698 -396.044753 31.055 -1446.699409 -1454.393297 -1462.690849 -1347.119378 10285 gdb_10286 COC(C#C)C(C)=O 2.19044 1.895700 1.310160 1.5602 67.68 -0.2396 -0.0311 0.2085 1001.6533 0.125664 -383.704926 -383.695290 -383.694346 -383.740101 32.729 -1564.349817 -1572.523749 -1581.414296 -1459.409604 10286 gdb_10287 COC(C#C)C(N)=O 2.22061 1.983850 1.290910 2.8853 63.92 -0.2402 0.0082 0.2483 977.1124 0.116005 -399.778602 -399.769495 -399.768551 -399.812497 32.013 -1461.977998 -1469.594703 -1477.892254 -1362.611948 10287 gdb_10288 COC(C#N)C(C)=O 2.60261 1.797060 1.150050 2.7748 62.82 -0.2696 -0.0377 0.2319 1024.7980 0.115137 -399.808909 -399.799681 -399.798737 -399.843671 30.714 -1480.995914 -1488.536689 -1496.834241 -1382.173914 10288 gdb_10289 COC(C#N)C(N)=N 2.65332 1.679880 1.284530 4.3931 63.69 -0.2547 -0.0043 0.2504 989.5961 0.118031 -395.981176 -395.972357 -395.971413 -396.014916 30.796 -1428.219897 -1436.016696 -1444.314247 -1328.396392 10289 gdb_10290 COC(C#N)C(N)=O 2.19029 2.024370 1.287510 5.3554 58.89 -0.2624 -0.0123 0.2500 957.8899 0.105562 -415.883087 -415.874287 -415.873343 -415.917103 30.018 -1378.939105 -1385.859274 -1393.563830 -1286.026357 10290 gdb_10291 NC(=O)C(CO)C#C 2.62172 1.873410 1.134420 4.4967 63.86 -0.2528 0.0124 0.2652 996.7847 0.117534 -399.798652 -399.790089 -399.789145 -399.831983 31.275 -1474.559554 -1482.517623 -1490.815174 -1374.839589 10291 gdb_10292 NC(=O)C(CO)C#N 2.63286 1.767940 1.108260 1.8551 58.64 -0.2713 0.0040 0.2753 1001.9421 0.106337 -415.899787 -415.891063 -415.890119 -415.933796 30.231 -1389.418505 -1396.386365 -1404.090921 -1296.501365 10292 gdb_10293 [NH3+]CC(C#C)C([O-])=O 2.62058 1.852490 1.130880 6.3031 63.11 -0.2530 0.0216 0.2746 1004.7084 0.118144 -399.794197 -399.785921 -399.784977 -399.827098 30.074 -1471.764001 -1479.902165 -1488.199717 -1371.774207 10293 gdb_10294 NCC(C#N)C(N)=O 2.59890 1.782900 1.099520 1.0374 62.10 -0.2540 0.0098 0.2638 1026.2034 0.118971 -396.020849 -396.011945 -396.011001 -396.054947 31.083 -1453.115061 -1460.858522 -1469.156074 -1353.516205 10294 gdb_10295 [NH3+]CC(C#N)C([O-])=O 8.53976 0.357840 0.344070 7.0253 62.28 -0.2791 -0.0446 0.2344 2975.3783 0.099010 -415.913664 -415.900539 -415.899595 -415.963730 36.400 -1398.126448 -1402.332640 -1410.037196 -1315.285219 10295 gdb_10296 CC(C)C(CO)C#C 2.10348 1.721040 1.212220 1.3248 76.52 -0.2607 0.0532 0.3139 1107.5170 0.173959 -348.972911 -348.962814 -348.961870 -349.007600 36.563 -1868.503429 -1879.942918 -1891.205449 -1736.772347 10296 gdb_10297 CC(C)C(CO)C#N 2.55695 1.585320 1.037340 3.4494 71.68 -0.2813 0.0282 0.3095 1146.5940 0.163984 -365.082627 -365.073051 -365.072107 -365.116929 34.258 -1788.747035 -1799.624276 -1810.293812 -1663.150481 10297 gdb_10298 CC(O)C(CO)C#C 2.28019 1.801890 1.235120 1.8289 69.38 -0.2573 0.0367 0.2940 1038.0170 0.151283 -384.902496 -384.892990 -384.892045 -384.936804 34.636 -1687.984150 -1698.016764 -1708.092676 -1569.128925 10298 gdb_10299 CC(O)C(CO)C#N 2.72307 1.491990 1.206730 2.4026 64.27 -0.2754 0.0194 0.2949 1055.3434 0.140393 -401.010417 -401.001081 -401.000137 -401.044467 33.010 -1607.101377 -1616.351487 -1625.835031 -1494.461629 10299 gdb_10300 CCC(C#C)C(C)C 2.40266 1.587320 1.022340 0.5918 84.23 -0.2582 0.0556 0.3138 1227.0783 0.197438 -313.050924 -313.040670 -313.039725 -313.085700 37.810 -2053.790521 -2066.909224 -2079.357121 -1908.999095 10300 gdb_10301 CCC(C#C)C(C)O 2.60438 1.480040 1.188430 1.1870 76.70 -0.2583 0.0445 0.3028 1133.6703 0.174059 -348.980822 -348.970914 -348.969970 -349.015109 36.354 -1873.467653 -1885.025741 -1896.288272 -1741.484312 10301 gdb_10302 CCC(C#N)C(C)C 2.45907 1.587810 1.029490 3.9094 78.93 -0.3103 0.0372 0.3475 1201.0387 0.187169 -329.160863 -329.150921 -329.149977 -329.195568 35.745 -1974.174062 -1986.599368 -1998.454895 -1835.715456 10302 gdb_10303 CCC(C#N)C(C)O 2.67050 1.483350 1.197350 3.0451 71.54 -0.2818 0.0280 0.3097 1109.2219 0.163679 -365.089448 -365.079822 -365.078877 -365.123724 34.380 -1793.027274 -1803.873139 -1814.542047 -1667.414405 10303 gdb_10304 CCC(C#N)N(C)C 2.21450 1.751030 1.247130 3.3692 75.63 -0.2338 0.0329 0.2667 1089.3310 0.175667 -345.190043 -345.180226 -345.179282 -345.224536 34.754 -1843.880603 -1855.495167 -1866.757699 -1711.666339 10304 gdb_10305 CN(C)C(CN)C#N 2.20527 1.792820 1.263480 3.4859 72.13 -0.2355 0.0301 0.2656 1055.7727 0.165093 -361.232458 -361.222832 -361.221888 -361.266686 34.109 -1721.892226 -1732.737464 -1743.407000 -1595.889046 10305 gdb_10306 CN(C)C(CO)C#N 2.32669 1.938040 1.254630 4.7357 69.03 -0.2497 0.0220 0.2716 1013.7067 0.152666 -381.108212 -381.099011 -381.098067 -381.142312 32.682 -1656.197681 -1666.421058 -1676.497598 -1536.851745 10306 gdb_10307 CNC(C#N)C(C)C 2.42403 1.679570 1.059000 3.0217 75.99 -0.2468 0.0315 0.2783 1158.4078 0.175927 -345.197890 -345.188039 -345.187095 -345.232383 35.096 -1848.804666 -1860.397895 -1871.660427 -1716.590403 10307 gdb_10308 CNC(C#N)C(C)N 2.45584 1.684470 1.068920 4.2174 72.67 -0.2453 0.0394 0.2847 1132.0409 0.164950 -361.240240 -361.230429 -361.229485 -361.274774 34.762 -1726.775501 -1737.504650 -1748.174186 -1600.964339 10308 gdb_10309 CNC(C#N)C(C)O 2.46735 1.690820 1.066700 4.1884 68.89 -0.2514 0.0312 0.2826 1113.8650 0.152253 -381.121234 -381.111581 -381.110637 -381.155643 33.961 -1664.369104 -1674.308846 -1684.385386 -1545.217067 10309 gdb_10310 COC(C#C)C(C)C 2.39345 1.748800 1.075470 0.8016 77.57 -0.2621 0.0381 0.3002 1148.1266 0.173344 -348.966201 -348.956143 -348.955199 -349.000779 36.190 -1864.292843 -1875.756805 -1887.019337 -1732.492108 10310 gdb_10311 COC(C#C)C(C)O 2.45499 1.766420 1.091480 0.6394 70.56 -0.2623 0.0387 0.3010 1098.9195 0.149473 -384.889070 -384.879090 -384.878146 -384.923753 35.185 -1679.559214 -1689.294389 -1699.370928 -1560.939305 10311 gdb_10312 COC(C#N)C(C)C 2.43137 1.751420 1.082900 3.2431 72.44 -0.2848 0.0188 0.3036 1123.1566 0.163022 -365.073763 -365.064015 -365.063071 -365.108236 34.209 -1783.184795 -1793.954105 -1804.623640 -1657.695545 10312 gdb_10313 COC(C#N)C(C)N 2.47655 1.747870 1.094040 4.3617 69.12 -0.2530 0.0274 0.2804 1097.0902 0.152029 -381.116159 -381.106420 -381.105475 -381.150682 33.927 -1661.184495 -1671.070272 -1681.146184 -1542.103995 10313 gdb_10314 COC(C#N)C(C)O 2.49486 1.769670 1.100540 3.8670 65.50 -0.2852 0.0196 0.3048 1073.5884 0.139124 -400.996669 -400.986974 -400.986030 -401.031281 33.230 -1598.474383 -1607.499218 -1616.982761 -1486.187296 10314 gdb_10315 CC(=O)C(CO)C=O 2.51410 1.669130 1.134240 1.9829 62.55 -0.2536 -0.0479 0.2057 1048.7719 0.126485 -420.897783 -420.888391 -420.887447 -420.932545 31.773 -1548.693467 -1557.019884 -1565.910431 -1443.238070 10315 gdb_10316 CCC(C=O)C(C)=O 2.43386 1.626430 1.123420 1.7315 69.61 -0.2518 -0.0525 0.1993 1109.8778 0.149866 -384.976714 -384.967049 -384.966105 -385.011796 33.101 -1734.556613 -1744.489453 -1754.565992 -1616.187080 10316 gdb_10317 CCC(C=O)C(N)=O 2.49063 1.721690 1.095490 1.4946 65.84 -0.2544 -0.0466 0.2078 1079.8522 0.140261 -401.050747 -401.041684 -401.040740 -401.084964 32.040 -1632.408815 -1641.830235 -1651.313779 -1519.873861 10317 gdb_10318 CCN(C=N)C(=O)C 2.64432 1.798700 1.168680 2.0807 71.75 -0.2475 -0.0130 0.2344 1048.5517 0.153323 -381.164398 -381.155426 -381.154482 -381.197962 32.140 -1691.454902 -1701.821978 -1711.898518 -1571.772621 10318 gdb_10319 CCN(C=N)C(=O)N 2.57650 1.900320 1.187380 2.9219 67.99 -0.2424 0.0089 0.2513 1013.1208 0.142676 -397.229291 -397.220429 -397.219485 -397.262902 31.881 -1583.571672 -1593.118594 -1602.602138 -1470.296258 10319 gdb_10320 CCN(C=O)C(=N)C 2.57403 1.889560 1.191830 1.2138 71.65 -0.2508 -0.0155 0.2353 1035.5844 0.153210 -381.160651 -381.151708 -381.150764 -381.194466 31.948 -1689.103626 -1699.488900 -1709.565439 -1569.578849 10320 gdb_10321 CCN(C=O)C(=O)C 2.35362 1.984330 1.186000 5.9603 66.81 -0.2403 -0.0249 0.2154 1027.9473 0.139887 -401.047995 -401.038913 -401.037968 -401.082428 31.557 -1630.681910 -1640.091408 -1649.574324 -1518.282498 10321 gdb_10322 CCN(C=O)C(=N)N 2.61756 1.920740 1.219020 0.5598 68.03 -0.2334 -0.0088 0.2246 1000.4223 0.142579 -397.224210 -397.215614 -397.214670 -397.257416 31.458 -1580.383299 -1590.097138 -1599.580682 -1466.853743 10322 gdb_10323 CCN(C=O)C(=O)N 2.65015 1.941980 1.221490 1.3957 62.92 -0.2702 -0.0168 0.2534 979.9292 0.130321 -417.135178 -417.126632 -417.125688 -417.168496 30.508 -1536.785856 -1545.642518 -1554.533066 -1430.064146 10323 gdb_10324 CNC(C=O)C(C)=O 2.21246 1.801300 1.205810 2.1347 66.49 -0.2314 -0.0452 0.1861 1048.6978 0.138813 -401.014914 -401.005536 -401.004592 -401.049698 32.073 -1609.923285 -1619.147040 -1628.630584 -1497.744129 10324 gdb_10325 CNC(C=O)C(N)=O 2.28590 1.840460 1.216320 2.9357 62.61 -0.2358 -0.0358 0.1999 1014.0936 0.129347 -417.091983 -417.083101 -417.082157 -417.125926 31.111 -1509.680605 -1518.326424 -1527.216971 -1403.351087 10325 gdb_10326 COC(C=O)C(C)=O 2.43972 1.766770 1.175620 2.5334 63.39 -0.2494 -0.0558 0.1936 1040.2135 0.125694 -420.884570 -420.875219 -420.874274 -420.919120 31.513 -1540.402191 -1548.754335 -1557.644255 -1434.813761 10326 gdb_10327 COC(C=O)C(N)=O 2.91525 1.654750 1.200510 3.1777 58.95 -0.2424 -0.0330 0.2094 994.1006 0.116085 -436.963177 -436.954173 -436.953229 -436.997284 30.798 -1441.124619 -1448.805329 -1457.102881 -1341.635577 10327 gdb_10328 NC(=O)C(CO)C=O 2.57339 1.752950 1.094530 1.8624 58.34 -0.2551 -0.0450 0.2101 1023.9154 0.117073 -436.971902 -436.963165 -436.962221 -437.005866 30.597 -1446.599635 -1454.447890 -1462.745442 -1347.020860 10328 gdb_10329 CC(C)C(CO)C=O 2.41314 1.593780 1.026100 2.9892 71.62 -0.2454 -0.0178 0.2276 1168.7855 0.173990 -386.149281 -386.139258 -386.138314 -386.184480 35.344 -1842.501338 -1853.986636 -1865.249167 -1710.834263 10329 gdb_10330 CC(O)C(CO)C=O 2.50201 1.577420 1.041990 3.4201 64.54 -0.2476 -0.0174 0.2302 1121.8239 0.150107 -422.075441 -422.065505 -422.064561 -422.110794 34.319 -1659.832841 -1669.594999 -1679.671538 -1541.377340 10330 gdb_10331 CCC(C=O)C(C)C 2.37622 1.559430 1.016060 2.7243 78.97 -0.2434 -0.0175 0.2259 1226.8609 0.197085 -350.228141 -350.217713 -350.216768 -350.264123 36.775 -2028.319931 -2041.328820 -2053.776716 -1884.029257 10331 gdb_10332 CCC(C=O)C(C)O 2.42639 1.563620 1.033560 3.0779 71.72 -0.2437 -0.0149 0.2288 1177.6921 0.173683 -386.155156 -386.145058 -386.144114 -386.190493 35.531 -1846.187954 -1857.626188 -1868.888719 -1714.607474 10332 gdb_10333 CCN(C=O)C(C)C 2.42949 1.600340 1.302440 3.6951 75.92 -0.2386 0.0319 0.2706 1095.4123 0.187311 -366.298680 -366.288904 -366.287960 -366.333053 35.272 -1923.979617 -1936.508462 -1948.363989 -1785.056655 10333 gdb_10334 CN(C)C(CO)C=O 2.27891 1.844270 1.194820 3.3453 68.73 -0.2432 -0.0288 0.2144 1055.6281 0.163014 -402.179376 -402.169861 -402.168916 -402.214081 33.603 -1712.782050 -1723.696942 -1734.365850 -1587.182359 10334 gdb_10335 COC(C=O)C(C)C 2.19762 1.824280 1.075200 1.8038 72.42 -0.2433 -0.0308 0.2125 1143.0702 0.173149 -386.144240 -386.134112 -386.133168 -386.179598 35.155 -1839.338066 -1850.757474 -1862.020006 -1707.770764 10335 gdb_10336 COC(C=O)C(C)O 2.35684 1.742830 1.084660 2.5701 65.19 -0.2421 -0.0289 0.2132 1101.7221 0.149467 -422.068714 -422.058690 -422.057746 -422.104380 34.081 -1655.611588 -1665.318525 -1675.395064 -1537.352497 10336 gdb_10337 CC(=O)C(CO)CO 2.53466 1.636950 1.121820 3.5874 64.60 -0.2479 -0.0199 0.2280 1078.6672 0.151322 -422.086743 -422.077198 -422.076254 -422.121440 33.544 -1666.924948 -1676.932461 -1687.009001 -1548.057800 10337 gdb_10338 CCC(CC)C(=O)C 2.06887 1.608680 1.109420 2.5182 78.66 -0.2378 -0.0077 0.2301 1215.1369 0.197317 -350.240520 -350.230009 -350.229065 -350.276500 36.872 -2036.087865 -2049.044671 -2061.493194 -1891.795935 10338 gdb_10339 CCC(CC)C(=O)N 2.17762 1.579860 1.139700 3.2983 75.11 -0.2399 0.0365 0.2764 1175.8590 0.186933 -366.312956 -366.302437 -366.301493 -366.349456 36.570 -1932.937936 -1945.000541 -1956.856069 -1795.349685 10339 gdb_10340 CCC(C[NH3+])C([O-])=O 2.66198 1.614100 1.100820 6.0234 67.86 -0.2478 0.0267 0.2745 1109.7543 0.165823 -402.242247 -402.233316 -402.232372 -402.275850 32.576 -1752.234169 -1763.515526 -1774.185061 -1625.942962 10340 gdb_10341 CCC(CO)C(C)=O 2.11448 1.604520 1.132690 2.1362 71.53 -0.2424 -0.0130 0.2293 1157.2730 0.173791 -386.161867 -386.151543 -386.150599 -386.198162 35.593 -1850.399167 -1861.695584 -1872.958115 -1719.419841 10341 gdb_10342 CCC(CO)C(N)=O 2.72185 1.387910 1.103120 2.2326 68.16 -0.2416 0.0351 0.2767 1142.7155 0.163542 -402.232523 -402.222219 -402.221275 -402.268873 35.292 -1746.132271 -1756.552058 -1767.221594 -1621.564832 10342 gdb_10343 CCC([NH2+]C)C([O-])=O 2.24845 1.698850 1.128920 5.1496 67.80 -0.2444 0.0237 0.2681 1118.2352 0.164907 -402.234228 -402.224940 -402.223995 -402.268678 32.876 -1747.202174 -1758.259510 -1768.928418 -1621.442468 10343 gdb_10344 CCC(OC)C(C)=O 2.30405 1.709970 1.104820 2.7313 72.31 -0.2331 -0.0146 0.2185 1149.0541 0.173344 -386.154489 -386.144267 -386.143322 -386.190021 35.223 -1845.769405 -1857.129828 -1868.391732 -1714.311290 10344 gdb_10345 CCC(OC)C(N)=O 2.38844 1.668970 1.157770 3.7999 68.77 -0.2371 0.0280 0.2651 1106.8975 0.162876 -402.226530 -402.216327 -402.215383 -402.262146 35.000 -1742.371610 -1752.854775 -1763.524311 -1617.343579 10345 gdb_10346 CCN(CC)C(=O)C 2.04732 1.936220 1.147170 3.5669 76.18 -0.2303 0.0369 0.2672 1139.0813 0.186945 -366.304261 -366.294191 -366.293246 -366.339473 35.596 -1927.481745 -1939.826102 -1951.681002 -1789.085262 10346 gdb_10347 CCN(CC)C(=O)N 2.13257 1.944990 1.152180 3.6309 72.43 -0.2278 0.0537 0.2815 1107.4808 0.176802 -382.366925 -382.357237 -382.356293 -382.401553 34.890 -1818.199797 -1829.894683 -1841.157214 -1685.814224 10347 gdb_10348 C[NH2+]C(CO)C([O-])=O 2.45286 1.804140 1.209320 3.9484 60.61 -0.2505 0.0109 0.2613 1018.2195 0.142138 -438.160505 -438.151771 -438.150827 -438.194258 30.947 -1564.607095 -1574.234338 -1583.717882 -1451.524953 10348 gdb_10349 COC(C[NH3+])C([O-])=O 2.75758 1.750150 1.189360 13.0782 63.70 -0.1797 -0.0145 0.1652 1005.2424 0.141116 -438.088977 -438.080054 -438.079110 -438.123023 31.352 -1519.722632 -1529.231275 -1538.714819 -1406.824350 10349 gdb_10350 COC(CO)C(C)=O 2.37085 1.732060 1.113980 1.8108 65.07 -0.2425 -0.0227 0.2198 1091.3560 0.150443 -422.077556 -422.067821 -422.066876 -422.112524 33.511 -1661.160023 -1671.048309 -1681.124221 -1542.462930 10350 gdb_10351 COC(CO)C(N)=O 2.58440 1.750720 1.135500 3.5181 61.58 -0.2334 0.0264 0.2598 1045.0727 0.140792 -438.149544 -438.140385 -438.139441 -438.183485 32.626 -1557.728969 -1567.089521 -1576.573064 -1444.764799 10351 gdb_10352 C(C(CO)C(=O)N)O 2.75986 1.653710 1.100220 5.3816 61.09 -0.2481 0.0236 0.2717 1049.1541 0.142009 -438.164840 -438.155998 -438.155054 -438.198565 32.173 -1567.327347 -1576.886819 -1586.370362 -1454.227635 10352 gdb_10353 [NH3+]CC(CO)C([O-])=O 2.85506 1.644490 1.109740 6.3635 60.68 -0.2563 0.0134 0.2697 1045.1751 0.143190 -438.169730 -438.161470 -438.160526 -438.202649 30.286 -1570.395866 -1580.320548 -1589.804092 -1456.790381 10353 gdb_10354 CC(C)C(CO)CO 1.89944 1.580130 1.105600 2.0110 73.80 -0.2539 0.0692 0.3231 1208.8146 0.198167 -387.334267 -387.323816 -387.322871 -387.369354 37.794 -1958.239098 -1971.232927 -1983.680823 -1813.130780 10354 gdb_10355 CC(O)C(CO)CO 2.42313 1.561730 1.152060 3.3471 67.07 -0.2448 0.0635 0.3084 1104.7084 0.175298 -423.264064 -423.254168 -423.253224 -423.298709 35.924 -1777.852851 -1789.417215 -1800.679746 -1645.582112 10355 gdb_10356 CCC(CC)C(C)C 2.25334 1.487200 1.031130 0.0313 88.22 -0.2927 0.0768 0.3695 1305.7176 0.245257 -315.486843 -315.476007 -315.475062 -315.522367 40.147 -2326.648377 -2342.956081 -2357.775961 -2155.584404 10356 gdb_10357 CCC(CC)C(C)O 1.86458 1.608960 1.096980 1.3320 81.68 -0.2598 0.0698 0.3296 1266.9755 0.221040 -351.416642 -351.405754 -351.404810 -351.452582 39.298 -2146.263385 -2160.760726 -2174.395241 -1988.575393 10357 gdb_10358 CCC(CO)C(C)C 1.85411 1.599450 1.103200 1.3254 81.38 -0.2607 0.0777 0.3384 1258.7832 0.221445 -351.411389 -351.400608 -351.399664 -351.446930 39.109 -2142.967080 -2157.531564 -2171.166080 -1985.028713 10358 gdb_10359 CCC(CO)C(C)O 1.95126 1.597270 1.111690 1.6625 74.65 -0.2570 0.0680 0.3250 1208.7955 0.197829 -387.339092 -387.328508 -387.327564 -387.374490 37.963 -1961.266829 -1974.177199 -1986.625723 -1816.353666 10359 gdb_10360 CCC(OC)C(C)C 2.42731 1.490150 1.117820 0.9744 81.71 -0.2426 0.0789 0.3216 1228.3250 0.220664 -351.408406 -351.397541 -351.396597 -351.444109 38.867 -2141.095221 -2155.606994 -2169.241510 -1983.258510 10360 gdb_10361 CCC(OC)C(C)O 2.51261 1.503860 1.148430 2.2746 74.59 -0.2472 0.0735 0.3206 1171.9895 0.197496 -387.337922 -387.327445 -387.326501 -387.373402 37.302 -1960.532644 -1973.510157 -1985.958681 -1815.670936 10361 gdb_10362 COC(CO)C(C)C 2.24816 1.691260 1.123520 1.9604 74.64 -0.2484 0.0738 0.3222 1163.7492 0.197893 -387.333698 -387.323371 -387.322427 -387.369095 36.971 -1957.882046 -1970.953686 -1983.402209 -1812.968255 10362 gdb_10363 COC(CO)C(C)O 2.58616 1.509550 1.026960 2.4216 67.78 -0.2338 0.0696 0.3034 1171.0856 0.173727 -423.256761 -423.246394 -423.245449 -423.292112 36.453 -1773.270153 -1784.538960 -1795.800864 -1641.442435 10363 gdb_10364 C#CC1(CCC1)C#C 2.50058 2.094740 1.391210 0.8941 76.64 -0.2537 0.0315 0.2852 933.6641 0.128392 -309.385255 -309.377118 -309.376174 -309.417451 30.949 -1637.105093 -1646.220916 -1655.111463 -1530.807578 10364 gdb_10365 C#CC1(CCC1)C#N 2.55881 2.084080 1.404860 4.0037 71.39 -0.2787 0.0115 0.2902 909.5061 0.118188 -325.492508 -325.484731 -325.483787 -325.524560 28.788 -1555.803144 -1564.255690 -1572.553242 -1455.792642 10365 gdb_10366 C#CC1(CCN1)C#N 2.50762 2.191270 1.422770 4.7541 67.89 -0.2574 -0.0076 0.2498 884.7368 0.106890 -341.529388 -341.521746 -341.520802 -341.561324 28.013 -1430.341505 -1437.989584 -1445.694140 -1336.635586 10366 gdb_10367 C#CC1(CCO1)C#C 2.37781 2.320560 1.427090 1.8669 69.78 -0.2594 -0.0044 0.2550 890.6161 0.104220 -345.302452 -345.294428 -345.293484 -345.335291 29.218 -1448.812232 -1456.221231 -1463.925786 -1356.033144 10367 gdb_10368 C#CC1(CCO1)C#N 2.45060 2.289120 1.440300 4.2810 64.47 -0.2846 -0.0258 0.2588 866.5745 0.093983 -361.406882 -361.399250 -361.398306 -361.439228 27.140 -1365.738826 -1372.504628 -1379.616187 -1279.027749 10368 gdb_10369 C#CC1(CNC1)C#N 2.45029 2.194540 1.405020 3.1594 67.85 -0.2503 0.0053 0.2556 889.1891 0.106958 -341.527804 -341.520140 -341.519196 -341.559818 27.909 -1429.347530 -1436.981805 -1444.686360 -1335.690557 10369 gdb_10370 C#CC1(COC1)C#C 2.37110 2.232860 1.382640 1.1094 69.07 -0.2595 0.0176 0.2771 901.3839 0.104412 -345.301028 -345.292958 -345.292013 -345.334131 29.115 -1447.918659 -1455.298793 -1463.002721 -1355.305233 10370 gdb_10371 C#CC1(COC1)C#N 2.41245 2.227630 1.395000 3.1185 63.97 -0.2785 -0.0043 0.2741 877.3078 0.094110 -361.406121 -361.398401 -361.397457 -361.439111 27.013 -1365.261291 -1371.971872 -1379.083432 -1278.954331 10371 gdb_10372 C1CC(C1)(C#N)C#N 2.52888 2.126230 1.415780 4.7892 66.13 -0.3253 -0.0113 0.3140 885.8950 0.107866 -341.596246 -341.588808 -341.587864 -341.628156 26.747 -1472.295501 -1480.071593 -1487.776148 -1378.573267 10372 gdb_10373 C1CNC1(C#N)C#N 2.57193 2.175350 1.436110 4.5411 62.84 -0.2811 -0.0301 0.2509 861.1665 0.096463 -357.631968 -357.624669 -357.623724 -357.663691 26.056 -1346.107206 -1353.081341 -1360.192273 -1258.645002 10373 gdb_10374 C1COC1(C#N)C#N 2.41903 2.346540 1.451790 4.9442 59.23 -0.3116 -0.0498 0.2618 843.7302 0.083486 -377.507510 -377.500182 -377.499238 -377.539782 25.225 -1280.279630 -1286.347014 -1292.865578 -1199.899492 10374 gdb_10375 C1C(CN1)(C#N)C#N 2.51530 2.179610 1.419740 4.7663 62.79 -0.2684 -0.0172 0.2512 864.7466 0.096677 -357.630714 -357.623424 -357.622480 -357.662487 25.845 -1345.320310 -1352.300093 -1359.411652 -1257.889481 10375 gdb_10376 C1C(CO1)(C#N)C#N 2.42153 2.249680 1.407110 2.7112 59.00 -0.2979 -0.0285 0.2694 853.7587 0.083744 -377.507582 -377.500213 -377.499269 -377.540349 25.005 -1280.324810 -1286.366467 -1292.885031 -1200.255290 10376 gdb_10377 C#CC1(CCC1)C=O 2.78848 1.932660 1.416360 2.1733 71.54 -0.2507 -0.0301 0.2206 916.4734 0.128463 -346.568372 -346.560251 -346.559307 -346.601034 29.705 -1615.336805 -1624.462041 -1633.352589 -1509.075686 10377 gdb_10378 C1CC(C1)(C=O)C#N 2.80177 1.949160 1.427260 3.0486 66.03 -0.2764 -0.0508 0.2255 891.3852 0.118271 -362.674291 -362.666538 -362.665593 -362.706732 27.595 -1533.197760 -1541.664739 -1549.961663 -1433.175335 10378 gdb_10379 O=CC1(CCN1)C#N 2.79672 2.025070 1.453080 3.6844 62.47 -0.2600 -0.0590 0.2010 865.5694 0.107116 -378.712422 -378.704884 -378.703940 -378.744522 26.726 -1408.521134 -1416.233847 -1423.938403 -1314.662103 10379 gdb_10380 O=CC1(CCO1)C#C 2.57336 2.136530 1.453060 1.9281 64.65 -0.2496 -0.0433 0.2063 875.9317 0.104441 -382.485370 -382.477429 -382.476485 -382.518155 28.047 -1426.919070 -1434.379525 -1442.084080 -1333.850073 10380 gdb_10381 O=CC1(CCO1)C#N 2.56348 2.165510 1.463950 3.1017 59.10 -0.2736 -0.0664 0.2072 852.8988 0.094098 -398.587858 -398.580263 -398.579319 -398.620450 26.048 -1342.627042 -1349.415434 -1356.526993 -1255.814309 10381 gdb_10382 C1C(CN1)(C=O)C#N 2.67729 2.040130 1.431660 2.9626 62.74 -0.2540 -0.0533 0.2007 872.5226 0.107066 -378.708634 -378.701024 -378.700079 -378.741026 26.676 -1406.144130 -1413.811662 -1421.515590 -1312.468331 10382 gdb_10383 C#CC1(COC1)C=O 2.65073 2.042010 1.407500 2.7393 64.24 -0.2607 -0.0420 0.2187 884.3778 0.104628 -382.482820 -382.474887 -382.473943 -382.515687 27.835 -1425.318923 -1432.784397 -1440.488953 -1332.301381 10383 gdb_10384 C1C(CO1)(C=O)C#N 2.67071 2.059210 1.417670 1.3940 59.01 -0.2817 -0.0641 0.2176 859.7574 0.094332 -398.586616 -398.579029 -398.578085 -398.619328 25.781 -1341.847675 -1348.641088 -1355.752647 -1255.110244 10384 gdb_10385 C1CC(C1)(C=O)C=O 2.76973 1.940030 1.410630 3.3491 65.46 -0.2511 -0.0397 0.2114 909.5240 0.128558 -383.745282 -383.737158 -383.736214 -383.778751 28.397 -1589.673570 -1598.796296 -1607.686843 -1483.662827 10385 gdb_10386 C1CNC1(C=O)C=O 2.70593 2.033150 1.450100 2.0260 62.42 -0.2409 -0.0556 0.1853 879.6607 0.117437 -399.788339 -399.780400 -399.779456 -399.821295 27.572 -1468.088053 -1476.437688 -1484.735240 -1368.132772 10386 gdb_10387 C1COC1(C=O)C=O 2.64601 2.100740 1.464020 2.8029 58.97 -0.2480 -0.0605 0.1876 862.8233 0.104270 -419.662790 -419.654842 -419.653898 -419.696012 26.909 -1401.575864 -1409.031299 -1416.735854 -1308.525065 10387 gdb_10388 C1C(CO1)(C=O)C=O 2.51707 2.107370 1.418470 1.1384 59.13 -0.2663 -0.0664 0.1998 873.6027 0.104458 -419.659275 -419.651252 -419.650308 -419.693357 26.648 -1399.370170 -1406.778542 -1414.483097 -1306.859029 10388 gdb_10389 CCC1(CCC1)CC 2.36551 1.760180 1.285920 0.0576 84.45 -0.2766 0.0769 0.3534 1116.8132 0.223152 -314.272267 -314.262819 -314.261874 -314.305956 35.960 -2192.342626 -2207.744207 -2221.378095 -2033.498135 10389 gdb_10390 CCC1(CCO1)CC 2.46806 1.836870 1.360930 1.4918 77.45 -0.2398 0.0801 0.3199 1054.5428 0.199375 -350.200968 -350.191683 -350.190739 -350.234854 34.331 -2011.268629 -2024.994761 -2037.443284 -1865.662696 10390 gdb_10391 CCC1(COC1)CC 2.86655 1.631390 1.264290 1.9407 77.36 -0.2413 0.0726 0.3138 1084.5999 0.199291 -350.188989 -350.179547 -350.178603 -350.223859 34.175 -2003.751699 -2017.379312 -2029.827835 -1858.763234 10391 gdb_10392 CCC1(CCC1)OC 2.51579 1.850980 1.361700 1.0348 77.76 -0.2418 0.0802 0.3220 1044.0967 0.199040 -350.192886 -350.183629 -350.182685 -350.226374 34.507 -2006.197101 -2019.940803 -2032.389327 -1860.341419 10392 gdb_10393 CCC1(CCC1)CO 2.43776 1.788600 1.314050 1.2763 77.67 -0.2624 0.0717 0.3341 1062.1358 0.199710 -350.195239 -350.185933 -350.184989 -350.229055 34.691 -2007.673630 -2021.386584 -2033.835108 -1862.023771 10393 gdb_10394 CCC1(CO)CCO1 2.35944 1.965770 1.359070 2.3902 70.28 -0.2452 0.0727 0.3179 1006.4553 0.176480 -386.125787 -386.116980 -386.116036 -386.159178 32.528 -1827.758642 -1840.006990 -1851.269522 -1694.957030 10394 gdb_10395 CCC1(COC1)CO 2.43629 1.837010 1.312100 3.3165 70.52 -0.2352 0.0698 0.3050 1025.2455 0.176048 -386.113493 -386.104410 -386.103466 -386.147248 32.852 -1820.044046 -1832.119202 -1843.381734 -1687.470847 10395 gdb_10396 CCC1(COC1)OC 2.37502 1.960800 1.363220 1.0989 70.71 -0.2480 0.0725 0.3205 1010.2844 0.175405 -386.108473 -386.099383 -386.098439 -386.142474 32.609 -1816.893951 -1828.964714 -1840.227246 -1684.475119 10396 gdb_10397 COC1(CCC1)CO 2.56875 1.895480 1.389270 2.0617 70.65 -0.2487 0.0798 0.3285 988.8403 0.176265 -386.116725 -386.107937 -386.106992 -386.149829 32.737 -1822.072155 -1834.332426 -1845.594330 -1689.090448 10397 gdb_10398 COC1(COC1)CO 2.62698 1.894210 1.383070 2.6027 63.44 -0.2509 0.0607 0.3117 953.1207 0.152341 -422.032250 -422.023582 -422.022638 -422.065611 30.996 -1632.730100 -1643.287939 -1653.364478 -1513.024600 10398 gdb_10399 C1CC(C1)(CO)CO 2.82985 1.699660 1.388030 3.1162 70.71 -0.2470 0.0572 0.3042 991.6083 0.177078 -386.122025 -386.113358 -386.112413 -386.154982 32.671 -1825.397953 -1837.734153 -1848.996057 -1692.324002 10399 gdb_10400 C1COC1(CO)CO 2.96727 1.720950 1.380270 2.0301 62.97 -0.2429 0.0631 0.3060 955.8496 0.153334 -422.047092 -422.038565 -422.037621 -422.080723 30.955 -1642.043588 -1652.689906 -1662.766446 -1522.507516 10400 gdb_10401 C1C(CO1)(CO)CO 2.89334 1.698710 1.385220 3.7150 63.43 -0.2470 0.0485 0.2955 954.4001 0.153298 -422.039749 -422.031138 -422.030193 -422.074042 30.801 -1637.435790 -1648.029397 -1658.105309 -1518.315129 10401 gdb_10402 CCC1(CCC1)C#C 2.48442 1.882730 1.347660 0.6498 80.73 -0.2528 0.0518 0.3047 1021.5615 0.175720 -311.832704 -311.823853 -311.822909 -311.865707 33.544 -1917.198127 -1929.420120 -1940.682652 -1784.665089 10402 gdb_10403 CCC1(CCC1)C#N 2.52496 1.884050 1.360890 4.0521 75.25 -0.3014 0.0327 0.3341 996.6414 0.165706 -327.941982 -327.933517 -327.932572 -327.974792 31.329 -1837.166884 -1848.741915 -1859.410823 -1710.890111 10403 gdb_10404 CCC1(CCN1)C#N 2.55152 1.942480 1.385970 4.7436 71.75 -0.2459 0.0219 0.2678 968.2390 0.154198 -343.980123 -343.971771 -343.970826 -344.012817 30.694 -1712.496534 -1723.253293 -1733.329205 -1592.524343 10404 gdb_10405 CCC1(CCO1)C#C 2.49799 2.011530 1.413980 1.6700 73.55 -0.2510 0.0278 0.2789 965.4135 0.151694 -347.755619 -347.746913 -347.745968 -347.789015 31.835 -1732.493363 -1743.028612 -1753.104524 -1613.321874 10405 gdb_10406 CCC1(CCO1)C#N 2.55674 2.003880 1.429160 4.1356 68.29 -0.2750 0.0084 0.2834 941.1157 0.141455 -363.862382 -363.854024 -363.853080 -363.895528 29.789 -1650.883935 -1660.748377 -1670.231920 -1537.932943 10406 gdb_10407 CCC1(COC1)C#C 2.53162 1.897380 1.346910 1.4900 73.18 -0.2518 0.0404 0.2922 983.5362 0.152060 -347.750542 -347.741927 -347.740982 -347.783600 31.605 -1729.307500 -1739.899852 -1749.975764 -1609.923913 10407 gdb_10408 CCC1(COC1)C#N 2.57667 1.897400 1.360420 2.9771 67.99 -0.2696 0.0198 0.2894 958.8784 0.141898 -363.857771 -363.849517 -363.848573 -363.890665 29.474 -1647.990491 -1657.920194 -1667.403737 -1534.881366 10408 gdb_10409 CNC1(CCC1)C#N 2.64738 1.928880 1.422920 4.4304 71.95 -0.2381 0.0279 0.2660 955.5871 0.154180 -343.976430 -343.968067 -343.967122 -344.009141 30.769 -1710.179143 -1720.929000 -1731.004912 -1590.217620 10409 gdb_10410 CNC1(CNC1)C#N 2.63642 1.962510 1.407160 3.6191 68.71 -0.2379 0.0248 0.2626 936.0282 0.143186 -360.013197 -360.005032 -360.004088 -360.045661 29.794 -1584.646595 -1594.631518 -1604.115062 -1470.907451 10410 gdb_10411 CNC1(COC1)C#C 2.61264 1.947350 1.384940 1.2387 69.95 -0.2309 0.0365 0.2674 948.0866 0.140674 -363.784742 -363.776231 -363.775287 -363.817821 30.961 -1602.164136 -1611.932569 -1621.416113 -1489.171101 10411 gdb_10412 CNC1(COC1)C#N 2.65437 1.946320 1.398790 3.3517 64.87 -0.2510 0.0160 0.2670 924.4096 0.130265 -379.891250 -379.883029 -379.882085 -379.924311 28.989 -1520.394694 -1529.455924 -1538.346471 -1413.767737 10412 gdb_10413 COC1(CCC1)C#C 2.60185 1.997090 1.435410 0.9857 73.68 -0.2530 0.0357 0.2888 951.5890 0.151791 -347.748112 -347.739544 -347.738600 -347.780892 31.848 -1727.782653 -1738.404498 -1748.481037 -1608.224618 10413 gdb_10414 COC1(CCC1)C#N 2.66313 1.990180 1.451810 3.4020 68.50 -0.2764 0.0167 0.2931 927.3444 0.141480 -363.855539 -363.847287 -363.846343 -363.888209 29.843 -1646.589891 -1656.520849 -1666.004392 -1533.340204 10414 gdb_10415 COC1(CNC1)C#N 2.71752 1.972180 1.433610 2.3922 65.25 -0.2418 0.0151 0.2569 912.0184 0.130158 -379.889484 -379.881316 -379.880372 -379.922175 29.052 -1519.286513 -1528.381001 -1537.271548 -1412.427378 10415 gdb_10416 COC1(COC1)C#C 2.67543 1.978420 1.415600 2.0627 66.49 -0.2543 0.0244 0.2787 921.0852 0.127913 -383.663320 -383.654906 -383.653961 -383.696443 30.019 -1538.241677 -1547.182425 -1556.072345 -1432.013816 10416 gdb_10417 COC1(COC1)C#N 2.72916 1.974950 1.429940 2.6422 61.48 -0.2732 0.0039 0.2772 897.2008 0.117483 -399.768652 -399.760525 -399.759581 -399.801726 28.079 -1455.734284 -1463.965947 -1472.263498 -1355.853049 10417 gdb_10418 NCC1(CCN1)C#N 2.57655 1.997630 1.413630 4.6913 68.41 -0.2406 0.0221 0.2627 932.7727 0.143842 -360.024122 -360.016015 -360.015071 -360.056520 29.878 -1591.502131 -1601.523450 -1611.006993 -1477.721572 10418 gdb_10419 NCC1(CCO1)C#N 2.53868 2.066450 1.449240 5.2148 64.95 -0.2492 0.0103 0.2595 910.7811 0.130692 -379.902722 -379.894482 -379.893538 -379.935800 29.256 -1527.593477 -1536.642784 -1545.533332 -1420.977188 10419 gdb_10420 C#CC1(CCC1)CO 2.62024 1.880940 1.374450 1.3421 73.77 -0.2563 0.0415 0.2977 967.0870 0.152804 -347.756668 -347.748260 -347.747316 -347.789233 31.839 -1733.151620 -1743.873866 -1753.950406 -1613.458671 10420 gdb_10421 C1CC(C1)(CO)C#N 2.61570 1.900840 1.384990 3.2782 68.32 -0.2817 0.0236 0.3053 944.2941 0.142449 -363.864689 -363.856547 -363.855602 -363.897278 29.841 -1652.331598 -1662.331582 -1671.814498 -1539.031083 10421 gdb_10422 OCC1(CCN1)C#N 2.63039 1.979120 1.416710 3.7924 64.82 -0.2473 0.0137 0.2610 913.4932 0.131134 -379.903290 -379.895330 -379.894385 -379.935679 29.043 -1527.949902 -1537.174912 -1546.064832 -1420.901259 10422 gdb_10423 OCC1(CCO1)C#C 2.46884 2.114150 1.444930 2.6069 66.54 -0.2551 0.0187 0.2738 910.9227 0.128783 -383.676980 -383.668752 -383.667808 -383.709851 30.062 -1546.813450 -1555.870915 -1564.761462 -1440.427457 10423 gdb_10424 OCC1(CCO1)C#N 2.51056 2.109730 1.457580 5.0898 61.31 -0.2772 -0.0009 0.2763 888.1967 0.118521 -399.782500 -399.774611 -399.773667 -399.815192 28.031 -1464.424028 -1472.805039 -1481.102590 -1364.303085 10424 gdb_10425 C1C(CN1)(CO)C#N 2.65547 1.922310 1.389970 2.6221 64.90 -0.2473 0.0187 0.2661 920.2368 0.131380 -379.901590 -379.893621 -379.892677 -379.933999 28.903 -1526.883137 -1536.102499 -1544.993046 -1419.847044 10425 gdb_10426 C#CC1(COC1)CO 2.66421 1.898470 1.371070 2.1296 66.29 -0.2552 0.0296 0.2848 929.7707 0.128943 -383.673455 -383.665218 -383.664274 -383.706189 30.009 -1544.601481 -1553.653298 -1562.543846 -1438.129519 10426 gdb_10427 C1C(CO1)(CO)C#N 2.66308 1.917540 1.381750 1.8622 61.12 -0.2727 0.0103 0.2830 907.2256 0.118587 -399.779437 -399.771498 -399.770553 -399.812087 28.027 -1462.501968 -1470.851603 -1479.148527 -1362.354669 10427 gdb_10428 CCC1(CCC1)C=O 2.55104 1.824180 1.354220 2.6148 75.00 -0.2451 -0.0194 0.2256 1016.5496 0.175885 -349.009667 -349.000839 -348.999895 -349.043476 32.169 -1891.568150 -1903.803948 -1915.066479 -1759.284860 10428 gdb_10429 CCC1(CCO1)C=O 2.70252 1.889520 1.404450 2.6098 67.88 -0.2437 -0.0327 0.2110 957.3742 0.151680 -384.935327 -384.926616 -384.925672 -384.969066 30.731 -1708.585898 -1719.117381 -1729.193921 -1589.373620 10429 gdb_10430 CCC1(COC1)C=O 2.50494 1.893320 1.400200 3.1255 67.85 -0.2544 -0.0302 0.2241 965.7509 0.151933 -384.928127 -384.919450 -384.918506 -384.962000 30.381 -1704.067833 -1714.620652 -1724.697191 -1584.939642 10430 gdb_10431 CNC1(COC1)C=O 2.89334 1.829940 1.396160 0.7371 64.47 -0.2304 -0.0340 0.1964 933.1327 0.140970 -400.964847 -400.956425 -400.955481 -400.997990 29.687 -1578.505792 -1588.329445 -1597.812989 -1465.296893 10431 gdb_10432 COC1(CCC1)C=O 2.65100 1.966010 1.477030 1.7201 68.20 -0.2410 -0.0297 0.2113 932.5515 0.151782 -384.927962 -384.919460 -384.918516 -384.960942 30.699 -1703.964294 -1714.626927 -1724.703466 -1584.275737 10432 gdb_10433 COC1(COC1)C=O 2.53934 2.054160 1.458620 2.6889 61.18 -0.2516 -0.0423 0.2094 903.1618 0.127901 -420.841460 -420.833104 -420.832160 -420.874743 28.892 -1513.350278 -1522.326794 -1531.217341 -1406.966794 10433 gdb_10434 C1CC(C1)(CO)C=O 3.06003 1.729350 1.389180 2.9705 68.17 -0.2555 -0.0357 0.2198 951.4903 0.153237 -384.937283 -384.929103 -384.928159 -384.969938 30.207 -1709.813305 -1720.677996 -1730.754536 -1589.920808 10434 gdb_10435 OCC1(CCO1)C=O 2.60414 1.959360 1.447360 2.7551 60.51 -0.2430 -0.0330 0.2100 906.9255 0.128413 -420.854157 -420.845722 -420.844778 -420.887715 29.344 -1521.317759 -1530.244702 -1539.135250 -1415.106841 10435 gdb_10436 C1C(CO1)(CO)C=O 3.15094 1.718170 1.379950 1.5957 60.80 -0.2632 -0.0478 0.2154 917.0839 0.129366 -420.853038 -420.844970 -420.844026 -420.886211 28.407 -1520.615577 -1529.772816 -1538.663363 -1414.163068 10436 gdb_10437 C#CC1(CC1)CC#N 2.80116 1.728040 1.259200 4.0760 71.16 -0.2590 0.0243 0.2833 974.0395 0.117444 -325.494485 -325.486399 -325.485455 -325.527167 29.655 -1557.043729 -1565.302375 -1573.599927 -1457.428558 10437 gdb_10438 C#CC1(CC#N)CN1 2.86264 1.763150 1.273140 4.6412 67.81 -0.2587 0.0157 0.2745 947.7357 0.106177 -341.534712 -341.526773 -341.525828 -341.567328 28.699 -1433.682362 -1441.144072 -1448.848000 -1340.403150 10438 gdb_10439 C#CC1(CC#N)CO1 2.86958 1.791840 1.280000 4.7991 63.94 -0.2804 0.0033 0.2837 929.8270 0.093193 -361.412404 -361.404557 -361.403613 -361.445031 27.958 -1369.203930 -1375.834818 -1382.946377 -1282.669184 10439 gdb_10440 C#CCC1(CC1)C#C 2.79401 1.710780 1.252680 0.9427 76.01 -0.2452 0.0429 0.2881 999.6898 0.127669 -309.386451 -309.377986 -309.377042 -309.419297 31.796 -1637.855593 -1646.765594 -1655.656141 -1531.965960 10440 gdb_10441 C#CCC1(CC1)C#N 2.86148 1.707440 1.265540 4.1087 70.79 -0.2746 0.0259 0.3005 974.7440 0.117536 -325.494011 -325.485925 -325.484981 -325.526723 29.554 -1556.746290 -1565.004936 -1573.302487 -1457.149944 10441 gdb_10442 C#CCC1(CN1)C#C 2.80777 1.742480 1.266800 1.8017 72.49 -0.2498 0.0314 0.2812 975.5617 0.116359 -325.423536 -325.415248 -325.414303 -325.456366 30.759 -1512.522593 -1520.654482 -1528.951406 -1413.000293 10442 gdb_10443 C#CCC1(CN1)C#N 2.87171 1.740200 1.280100 4.8100 67.35 -0.2787 0.0128 0.2916 950.7575 0.106112 -341.529504 -341.521574 -341.520630 -341.562185 28.623 -1430.414296 -1437.881653 -1445.586208 -1337.175871 10443 gdb_10444 C#CCC1(CO1)C#C 2.85918 1.772410 1.274420 1.9035 68.69 -0.2626 0.0194 0.2820 954.9912 0.103447 -345.305657 -345.297435 -345.296490 -345.338436 30.076 -1450.823398 -1458.108150 -1465.812078 -1358.006660 10444 gdb_10445 C#CCC1(CO1)C#N 2.93044 1.773130 1.290210 3.7904 63.76 -0.2796 -0.0027 0.2770 929.3516 0.093140 -361.409611 -361.401738 -361.400794 -361.442234 27.989 -1367.451298 -1374.065870 -1381.177429 -1280.914041 10445 gdb_10446 C1CC1(CC#N)C#N 2.87394 1.707880 1.266960 5.8236 65.95 -0.3073 0.0062 0.3135 952.9436 0.107224 -341.599582 -341.591855 -341.590911 -341.632133 27.513 -1474.388871 -1481.983613 -1489.688168 -1381.068870 10446 gdb_10447 N#CCC1(CN1)C#N 2.89297 1.737180 1.277850 6.2562 62.57 -0.2952 -0.0068 0.2884 930.5842 0.095674 -357.633729 -357.626136 -357.625192 -357.666280 26.657 -1347.212250 -1354.001897 -1361.113457 -1260.269623 10447 gdb_10448 N#CCC1(CO1)C#N 2.93929 1.773290 1.289490 6.0991 59.01 -0.3214 -0.0204 0.3010 909.1844 0.082794 -377.513529 -377.506013 -377.505069 -377.546006 25.966 -1284.056606 -1290.006019 -1296.524583 -1203.805108 10448 gdb_10449 C#CCC1(CC1)C=O 3.30731 1.507510 1.222600 2.5204 70.75 -0.2504 -0.0257 0.2247 1007.6601 0.127812 -346.569588 -346.561159 -346.560215 -346.602859 30.470 -1616.099856 -1625.031819 -1633.922367 -1510.220890 10449 gdb_10450 O=CC1(CC#C)CN1 3.30533 1.577430 1.250530 2.1026 67.48 -0.2590 -0.0393 0.2197 973.5157 0.116832 -362.610607 -362.602431 -362.601487 -362.643563 29.363 -1493.235477 -1501.437019 -1509.734571 -1393.536219 10450 gdb_10451 O=CC1(CC#C)CO1 2.83932 1.801340 1.312540 2.4297 63.67 -0.2591 -0.0411 0.2180 932.5286 0.103670 -382.487618 -382.479497 -382.478553 -382.520548 28.851 -1428.329711 -1435.677214 -1443.381769 -1335.351702 10451 gdb_10452 C1CC1(CC#N)C=O 3.35951 1.498680 1.222640 4.0655 65.83 -0.2668 -0.0407 0.2262 985.5978 0.117538 -362.676483 -362.668426 -362.667482 -362.709606 28.387 -1534.573260 -1542.849476 -1551.147027 -1434.978796 10452 gdb_10453 O=CC1(CC#N)CN1 3.35740 1.563360 1.248880 4.5515 62.57 -0.2799 -0.0549 0.2250 953.3634 0.106484 -378.717083 -378.709254 -378.708310 -378.749955 27.317 -1411.445954 -1418.976062 -1426.680617 -1318.071359 10453 gdb_10454 O=CC1(CC#N)CO1 2.85885 1.823010 1.320530 5.5865 58.89 -0.2785 -0.0566 0.2219 906.7143 0.093419 -398.594039 -398.586287 -398.585343 -398.626845 26.767 -1346.505675 -1353.195548 -1360.307108 -1259.827229 10454 gdb_10455 N=COC1(CC1)C#C 3.00473 1.659530 1.208070 3.2869 70.04 -0.2549 0.0164 0.2713 998.6865 0.116412 -362.604036 -362.595819 -362.594875 -362.637056 29.779 -1489.112115 -1497.287930 -1505.585481 -1389.453018 10455 gdb_10456 N=COC1(CC1)C#N 3.08388 1.646710 1.214900 3.6268 64.88 -0.2832 -0.0029 0.2803 976.2508 0.105998 -378.708452 -378.700557 -378.699613 -378.741410 27.737 -1406.029923 -1413.518616 -1421.223171 -1312.709295 10456 gdb_10457 C#CC1(CC1)CC=O 2.92102 1.536720 1.156040 2.5193 71.49 -0.2410 -0.0222 0.2188 1040.9106 0.127552 -346.565370 -346.556871 -346.555927 -346.598998 30.651 -1613.453023 -1622.341061 -1631.231608 -1507.798078 10457 gdb_10458 C1CC1(CC=O)C#N 2.97944 1.535030 1.165650 3.4615 66.19 -0.2611 -0.0365 0.2247 1016.0809 0.117380 -362.672022 -362.663888 -362.662944 -362.705563 28.462 -1531.773942 -1540.001840 -1548.299391 -1432.441777 10458 gdb_10459 O=CCC1(CN1)C#C 2.95103 1.576040 1.176420 2.5512 67.92 -0.2468 -0.0299 0.2169 1010.7874 0.116260 -362.602408 -362.594093 -362.593149 -362.636000 29.627 -1488.090530 -1496.204849 -1504.502401 -1388.790369 10459 gdb_10460 O=CCC1(CN1)C#N 3.00790 1.580100 1.190970 3.9358 62.71 -0.2681 -0.0451 0.2230 983.7736 0.105924 -378.707448 -378.699456 -378.698512 -378.741081 27.565 -1405.399904 -1412.827728 -1420.532284 -1312.502844 10460 gdb_10461 O=CCC1(CO1)C#C 2.94281 1.616200 1.176790 2.7994 64.10 -0.2538 -0.0308 0.2230 992.8123 0.103312 -382.484812 -382.476555 -382.475611 -382.518325 28.959 -1426.568920 -1433.831082 -1441.535638 -1333.956750 10461 gdb_10462 O=CCC1(CO1)C#N 3.03189 1.580650 1.171990 4.5511 59.13 -0.2700 -0.0477 0.2223 978.9494 0.092859 -398.587290 -398.579341 -398.578397 -398.620763 26.990 -1342.270616 -1348.836871 -1355.948430 -1256.010719 10462 gdb_10463 C#CC1(CC1)NC=O 2.89163 1.761660 1.376630 3.3367 68.50 -0.2500 0.0176 0.2676 932.4952 0.117226 -362.634424 -362.626286 -362.625342 -362.667352 29.754 -1508.180858 -1516.406246 -1524.703798 -1408.464031 10463 gdb_10464 C1CC1(C#N)NC=O 2.91711 1.780720 1.396180 4.9096 63.18 -0.2693 -0.0003 0.2689 904.9501 0.106993 -378.740657 -378.732893 -378.731949 -378.773352 27.617 -1426.238851 -1433.809747 -1441.514302 -1332.753187 10464 gdb_10465 C#CC1(CC1)OC=O 3.01364 1.655820 1.206210 3.9264 65.18 -0.2629 -0.0016 0.2613 978.3711 0.104153 -382.506584 -382.498553 -382.497609 -382.539370 28.785 -1440.231046 -1447.635025 -1455.339581 -1347.162677 10465 gdb_10466 C1CC1(C#N)OC=O 3.09997 1.637070 1.211240 4.3577 60.12 -0.2947 -0.0213 0.2735 957.2898 0.093760 -398.609776 -398.602091 -398.601147 -398.642391 26.749 -1356.380784 -1363.112700 -1370.224260 -1269.582484 10466 gdb_10467 N=COC1(CC1)C=O 2.98261 1.760600 1.256220 4.4093 65.27 -0.2566 -0.0352 0.2214 962.3626 0.116861 -399.786606 -399.778645 -399.777701 -399.819296 28.411 -1467.000580 -1475.336410 -1483.633961 -1366.878382 10467 gdb_10468 C1CC1(CC=O)C=O 2.72095 1.703190 1.217720 3.4150 66.20 -0.2478 -0.0300 0.2178 994.4348 0.128021 -383.749230 -383.740883 -383.739939 -383.783106 29.204 -1592.150975 -1601.133767 -1610.024314 -1486.395629 10468 gdb_10469 O=CCC1(CN1)C=O 2.69790 1.877980 1.323860 2.8188 62.28 -0.2561 -0.0413 0.2148 926.6412 0.116699 -399.786953 -399.778704 -399.777760 -399.821090 28.275 -1467.218326 -1475.373433 -1483.670984 -1368.004133 10469 gdb_10470 O=CCC1(CO1)C=O 2.85473 1.644020 1.187890 3.6035 59.16 -0.2580 -0.0531 0.2049 980.1248 0.103499 -419.666606 -419.658430 -419.657485 -419.700369 27.766 -1403.970439 -1411.282801 -1418.986729 -1311.259122 10470 gdb_10471 C1CC1(C=O)NC=O 3.50242 1.688710 1.250910 1.5855 64.03 -0.2502 -0.0361 0.2141 937.1202 0.118111 -399.822780 -399.815083 -399.814139 -399.854909 28.026 -1489.700091 -1498.201583 -1506.499134 -1389.225860 10471 gdb_10472 C1CC1(C=O)OC=O 3.02759 1.760760 1.261150 5.4492 60.50 -0.2721 -0.0424 0.2297 938.6590 0.104618 -419.689374 -419.681608 -419.680663 -419.721819 27.410 -1418.257564 -1425.827205 -1433.531133 -1324.719190 10472 gdb_10473 CC#CC1(CC1)C#C 3.29740 1.273640 0.996220 0.9147 81.26 -0.2270 0.0351 0.2621 1200.9999 0.127562 -309.397361 -309.388319 -309.387375 -309.432264 32.090 -1644.701717 -1653.249644 -1662.140192 -1540.102869 10473 gdb_10474 CC#CC1(CC1)C#N 3.35865 1.272520 1.000950 4.4186 75.87 -0.2502 0.0149 0.2652 1176.1277 0.117383 -325.505000 -325.496337 -325.495393 -325.539897 29.883 -1563.641986 -1571.538560 -1579.836111 -1465.416748 10474 gdb_10475 CC#CC1(CN1)C#C 3.31197 1.292550 1.002010 2.2474 77.91 -0.2332 0.0182 0.2513 1175.9833 0.116267 -325.434915 -325.426038 -325.425093 -325.469848 31.090 -1519.663018 -1527.425304 -1535.722228 -1421.460370 10475 gdb_10476 CC#CC1(CN1)C#N 3.37036 1.291900 1.006820 5.4312 72.58 -0.2557 -0.0027 0.2529 1151.4549 0.106014 -341.540890 -341.532396 -341.531452 -341.575310 28.968 -1437.559113 -1444.672555 -1452.377111 -1345.411926 10476 gdb_10477 CC#CC1(CO1)C#C 3.37789 1.292560 1.002510 2.0675 74.06 -0.2511 0.0018 0.2529 1161.4922 0.103316 -345.314455 -345.305682 -345.304738 -345.349207 30.347 -1456.344223 -1463.283217 -1470.987773 -1364.765559 10477 gdb_10478 CC#CC1(CO1)C#N 3.44214 1.291470 1.007450 4.4489 68.89 -0.2727 -0.0204 0.2522 1137.1806 0.092997 -361.418538 -361.410120 -361.409176 -361.453300 28.258 -1373.053070 -1379.325650 -1386.437210 -1287.858056 10478 gdb_10479 CC#CC1(CC1)C=O 2.97894 1.380830 1.024690 2.9993 75.99 -0.2393 -0.0165 0.2229 1165.7310 0.127934 -346.581145 -346.572288 -346.571344 -346.615834 30.609 -1623.351978 -1632.015367 -1640.905915 -1518.362820 10479 gdb_10480 CC#CC1(CN1)C=O 3.01153 1.391420 1.027730 3.3294 72.21 -0.2411 -0.0253 0.2159 1143.3069 0.116569 -362.619183 -362.610423 -362.609478 -362.653927 29.771 -1498.616994 -1506.452071 -1514.748995 -1400.039722 10480 gdb_10481 CC#CC1(CO1)C=O 3.07387 1.387370 1.027070 2.4290 68.49 -0.2541 -0.0397 0.2144 1129.5622 0.103589 -382.497115 -382.488459 -382.487515 -382.531873 29.037 -1434.289164 -1441.300949 -1449.005505 -1342.458242 10481 gdb_10482 CCC1(CC1)CC#C 2.56446 1.636070 1.209680 0.5547 80.07 -0.2593 0.0528 0.3121 1089.3043 0.175129 -311.829731 -311.820601 -311.819657 -311.863459 34.286 -1915.332543 -1927.379461 -1938.641992 -1783.254449 10482 gdb_10483 CCC1(CC#C)CO1 2.69117 1.620360 1.210820 1.2740 72.66 -0.2586 0.0467 0.3053 1053.6191 0.151168 -347.755653 -347.746744 -347.745800 -347.789565 32.587 -1732.514698 -1742.922563 -1752.999102 -1613.667004 10483 gdb_10484 CCC1(CC1)CC#N 2.56774 1.652350 1.216010 3.8915 75.05 -0.2893 0.0332 0.3224 1063.1287 0.164975 -327.938760 -327.930016 -327.929071 -327.972294 32.142 -1835.145050 -1846.545006 -1857.213914 -1709.322593 10484 gdb_10485 CCC1(CC#N)CN1 2.71158 1.722730 1.270650 4.6978 71.52 -0.2591 0.0330 0.2921 1010.2451 0.153641 -343.978285 -343.969620 -343.968675 -344.012116 31.267 -1711.343172 -1721.903521 -1731.979433 -1592.084459 10485 gdb_10486 CCC1(CC#N)CO1 3.24158 1.470880 1.178080 4.6589 68.07 -0.2822 0.0274 0.3096 1049.3200 0.140866 -363.862212 -363.853690 -363.852746 -363.895637 30.546 -1650.777259 -1660.538789 -1670.022332 -1538.001341 10486 gdb_10487 COC1(CC1)CC#C 2.86729 1.647200 1.263750 1.4028 73.43 -0.2474 0.0512 0.2986 1026.2781 0.150864 -347.742865 -347.733918 -347.732974 -347.776551 32.823 -1724.490113 -1734.874132 -1744.950672 -1605.500602 10487 gdb_10488 COC1(CC1)CC#N 2.88108 1.654640 1.266050 4.6498 68.55 -0.2678 0.0310 0.2989 1002.6886 0.140672 -363.851450 -363.842883 -363.841939 -363.884917 30.705 -1644.024007 -1653.757299 -1663.240842 -1531.274445 10488 gdb_10489 C#CCC1(CC1)CO 2.65563 1.647910 1.231100 1.1311 73.28 -0.2571 0.0543 0.3114 1037.5982 0.151582 -347.751842 -347.742862 -347.741918 -347.785457 33.088 -1730.123262 -1740.486573 -1750.563112 -1611.089197 10489 gdb_10490 OCC1(CC#C)CN1 2.98802 1.720950 1.299290 1.7350 69.79 -0.2484 0.0373 0.2857 971.4431 0.140947 -363.794911 -363.786394 -363.785449 -363.827933 31.599 -1608.545275 -1618.309943 -1627.792859 -1495.516472 10490 gdb_10491 OCC1(CC#C)CO1 3.38945 1.466930 1.202010 1.7079 65.77 -0.2589 0.0426 0.3015 1016.1947 0.128165 -383.678718 -383.670313 -383.669369 -383.711748 30.891 -1547.904061 -1556.850457 -1565.741004 -1441.617841 10491 gdb_10492 C1CC1(CC#N)CO 2.65490 1.674760 1.242570 3.3331 68.28 -0.2789 0.0350 0.3139 1008.5782 0.141463 -363.861286 -363.852718 -363.851774 -363.894692 30.903 -1650.196185 -1659.928850 -1669.412393 -1537.408345 10492 gdb_10493 OCC1(CC#N)CN1 2.98638 1.763090 1.319460 4.2520 64.67 -0.2646 0.0191 0.2838 940.3727 0.130590 -379.902710 -379.894518 -379.893574 -379.935609 29.593 -1527.585947 -1536.665375 -1545.555922 -1420.857334 10493 gdb_10494 OCC1(CC#N)CO1 3.41689 1.474200 1.206130 4.0261 60.96 -0.2796 0.0215 0.3012 990.6013 0.117792 -399.785742 -399.777664 -399.776720 -399.818677 28.884 -1466.458413 -1474.720824 -1483.018375 -1366.489954 10494 gdb_10495 CC#CC1(CC1)CO 2.81104 1.349590 1.020700 1.8313 77.87 -0.2360 0.0483 0.2843 1205.8362 0.151923 -347.765835 -347.756437 -347.755492 -347.801129 32.993 -1738.903995 -1749.005007 -1759.080919 -1620.923518 10495 gdb_10496 CC#CC1(CO)CN1 3.02164 1.291290 1.016600 2.4142 74.19 -0.2337 0.0398 0.2735 1197.6614 0.140963 -363.806646 -363.797465 -363.796521 -363.841831 31.870 -1615.909094 -1625.257095 -1634.740639 -1504.237592 10496 gdb_10497 CC#CC1(CO)CO1 3.03671 1.310150 1.021220 1.8461 70.35 -0.2486 0.0279 0.2765 1177.9788 0.127772 -383.685823 -383.676654 -383.675710 -383.721452 31.294 -1552.362512 -1560.829491 -1569.720039 -1447.707189 10497 gdb_10498 CCC1(CC1)C#CC 2.74390 1.327530 1.008070 0.1301 84.82 -0.2252 0.0619 0.2870 1260.9681 0.175031 -311.843430 -311.833679 -311.832735 -311.879268 34.531 -1923.928789 -1935.586023 -1946.848555 -1793.174738 10498 gdb_10499 CCC1(CN1)C#CC 2.82346 1.326240 1.011150 1.4876 81.18 -0.2313 0.0508 0.2821 1240.1154 0.163803 -327.881733 -327.872157 -327.871213 -327.918084 33.523 -1799.360095 -1810.237963 -1820.907499 -1675.305330 10499 gdb_10500 CCC1(CO1)C#CC 2.89118 1.328460 1.017770 1.9620 77.34 -0.2445 0.0346 0.2792 1219.0686 0.150903 -347.765611 -347.756091 -347.755147 -347.801551 32.859 -1738.763433 -1748.787889 -1758.864429 -1621.188327 10500 gdb_10501 CC#CC1(CC1)OC 3.07411 1.326530 1.038800 1.3638 78.02 -0.2286 0.0455 0.2741 1199.0652 0.150967 -347.755620 -347.746178 -347.745234 -347.790921 32.926 -1732.493991 -1742.567393 -1752.643932 -1614.517906 10501 gdb_10502 CCC1(CC1)NC=O 2.53481 1.779720 1.334940 3.4151 72.00 -0.2462 0.0295 0.2757 1014.1559 0.164590 -365.081096 -365.072207 -365.071263 -365.114769 32.405 -1787.786319 -1799.094658 -1809.764194 -1661.795062 10502 gdb_10503 CCC1(CC1)OC=O 2.72019 1.604340 1.179550 3.9867 68.77 -0.2711 0.0052 0.2762 1064.7098 0.151737 -384.954121 -384.945445 -384.944501 -384.987487 31.359 -1720.379302 -1730.932748 -1741.009288 -1600.932964 10503 gdb_10504 CCC1(CC1)CC=O 2.59255 1.569380 1.151240 2.6402 75.16 -0.2448 -0.0205 0.2242 1107.5215 0.174990 -349.007403 -348.998211 -348.997267 -349.042286 33.097 -1890.147469 -1902.154854 -1913.417386 -1758.538124 10504 gdb_10505 CCC1(CC=O)CN1 3.19768 1.344330 1.083820 3.3260 71.83 -0.2371 -0.0185 0.2185 1137.4255 0.163796 -365.048479 -365.039428 -365.038484 -365.083228 32.204 -1767.318858 -1778.525541 -1789.195076 -1642.002800 10505 gdb_10506 CCC1(CC=O)CO1 3.52402 1.296980 1.082890 2.7096 68.31 -0.2480 -0.0250 0.2230 1127.5598 0.150901 -384.932176 -384.923237 -384.922292 -384.966500 31.532 -1706.608617 -1716.997028 -1727.072940 -1587.763432 10506 gdb_10507 COC1(CC1)CC=O 2.96032 1.572510 1.205460 2.8337 68.43 -0.2444 -0.0193 0.2251 1040.1442 0.150843 -384.922455 -384.913525 -384.912581 -384.956686 31.641 -1700.508602 -1710.902661 -1720.979201 -1581.605059 10507 gdb_10508 C1CC1(CO)NC=O 2.55616 1.813680 1.351040 2.8727 64.88 -0.2513 0.0215 0.2727 964.3067 0.141196 -401.002402 -400.993688 -400.992744 -401.036084 31.143 -1602.071893 -1611.712313 -1621.195857 -1489.201221 10508 gdb_10509 OCC1(CC1)OC=N 2.79340 1.740180 1.260190 2.3162 66.71 -0.2566 0.0218 0.2784 994.5497 0.140749 -400.972753 -400.964200 -400.963256 -401.006087 30.956 -1583.466878 -1593.208328 -1602.691871 -1470.377834 10509 gdb_10510 C1CC1(CO)OC=O 2.77015 1.741820 1.253240 3.4346 61.90 -0.2693 0.0054 0.2747 977.8848 0.128337 -420.875613 -420.867143 -420.866198 -420.908865 30.124 -1534.781592 -1543.686573 -1552.576493 -1428.378656 10510 gdb_10511 C1CC1(CC=O)CO 2.94305 1.717550 1.293980 3.0750 68.30 -0.2541 -0.0416 0.2125 982.3554 0.152703 -384.931027 -384.922594 -384.921649 -384.963986 31.009 -1705.887609 -1716.593540 -1726.669452 -1586.185875 10511 gdb_10512 OCC1(CC=O)CN1 2.75684 1.914350 1.380900 3.4742 64.66 -0.2493 -0.0379 0.2113 930.4160 0.141407 -400.977205 -400.969042 -400.968098 -401.009977 29.807 -1586.260548 -1596.246727 -1605.730270 -1472.818844 10512 gdb_10513 OCC1(CC=O)CO1 3.53002 1.341420 1.113800 2.4250 61.24 -0.2572 -0.0322 0.2250 1057.7545 0.127925 -420.856820 -420.848377 -420.847432 -420.890545 29.797 -1522.988816 -1531.910739 -1540.800659 -1416.882692 10513 gdb_10514 CCC1(CC1)CCO 2.60092 1.337680 1.030250 1.3994 78.05 -0.2608 0.0790 0.3398 1237.9119 0.199128 -350.192332 -350.182650 -350.181706 -350.227012 35.561 -2005.849461 -2019.326472 -2031.774996 -1860.741770 10514 gdb_10515 CCC1(CCO)CO1 3.09406 1.242860 1.001510 1.3562 70.67 -0.2564 0.0750 0.3314 1225.9723 0.175248 -386.118097 -386.108647 -386.107702 -386.152688 33.947 -1822.933098 -1834.777958 -1846.039862 -1690.884496 10515 gdb_10516 CCC1(CC1)COC 2.60811 1.458160 1.096720 0.8957 79.12 -0.2510 0.0800 0.3309 1202.9556 0.198674 -350.186755 -350.177048 -350.176104 -350.221669 35.061 -2002.349844 -2015.811167 -2028.259690 -1857.388989 10516 gdb_10517 CCC1(COC)CN1 2.67422 1.457840 1.100600 0.8431 75.40 -0.2406 0.0747 0.3153 1180.5849 0.187460 -366.228342 -366.218759 -366.217815 -366.263308 34.157 -1879.841889 -1892.491843 -1904.347370 -1741.291039 10517 gdb_10518 CCC1(COC)CO1 2.74430 1.445060 1.100910 1.4777 71.72 -0.2597 0.0750 0.3347 1165.0133 0.174643 -386.111341 -386.101813 -386.100869 -386.146435 33.455 -1818.693647 -1830.489561 -1841.752093 -1686.960683 10518 gdb_10519 CCCC1(CC1)CC 2.56927 1.329490 1.024640 0.1475 85.29 -0.2609 0.0808 0.3417 1299.2601 0.222491 -314.272354 -314.262450 -314.261505 -314.307241 36.843 -2192.397219 -2207.512656 -2221.146544 -2034.304484 10519 gdb_10520 CCCC1(CC)CO1 3.63072 1.133920 0.976190 1.6443 78.30 -0.2580 0.0905 0.3485 1313.9497 0.198583 -350.198407 -350.188704 -350.187760 -350.233224 35.221 -2009.661578 -2023.125412 -2035.573935 -1864.639856 10520 gdb_10521 CCCC1(CC1)OC 2.87911 1.341930 1.067420 0.9995 78.54 -0.2448 0.0830 0.3277 1229.7404 0.198292 -350.188404 -350.178704 -350.177760 -350.223009 35.397 -2003.384606 -2016.850322 -2029.298845 -1858.229852 10521 gdb_10522 CCCC1(CC1)CO 2.64715 1.342460 1.039450 1.3423 78.56 -0.2601 0.0728 0.3328 1245.6265 0.198970 -350.193938 -350.184169 -350.183225 -350.228944 35.613 -2006.857241 -2020.279658 -2032.728182 -1861.954117 10522 gdb_10523 CCCC1(CO)CN1 2.78488 1.389880 1.087500 2.1890 74.53 -0.2459 0.0658 0.3117 1186.9501 0.188419 -366.239046 -366.229719 -366.228775 -366.273319 34.173 -1886.558745 -1899.369342 -1911.224869 -1747.573032 10523 gdb_10524 CCCC1(CO)CO1 3.81036 1.138000 0.998840 1.8784 70.99 -0.2608 0.0864 0.3473 1247.7704 0.175679 -386.123493 -386.114310 -386.113365 -386.157700 33.405 -1826.319136 -1838.331541 -1849.593445 -1694.029571 10524 gdb_10525 CCC1(CC1)OCC 2.61583 1.498200 1.124560 0.9905 78.75 -0.2440 0.0847 0.3287 1188.5112 0.198131 -350.193660 -350.183948 -350.183003 -350.228349 35.519 -2006.682793 -2020.140979 -2032.588875 -1861.580750 10525 gdb_10526 CCOC1(CC1)CO 2.67068 1.525710 1.142460 2.1620 71.63 -0.2510 0.0790 0.3299 1132.2011 0.175052 -386.115832 -386.106478 -386.105533 -386.150408 33.941 -1821.511790 -1833.416891 -1844.678795 -1689.453776 10526 gdb_10527 COC1(CC1)CCO 2.91985 1.348980 1.073000 0.4191 71.27 -0.2472 0.0809 0.3281 1168.8598 0.174941 -386.108540 -386.099068 -386.098123 -386.142947 34.117 -1816.935994 -1828.767049 -1840.028953 -1684.771931 10527 gdb_10528 COCC1(CC1)OC 3.37741 1.326980 1.090430 1.5924 72.32 -0.2489 0.0862 0.3351 1167.9036 0.174397 -386.099890 -386.090329 -386.089385 -386.134565 33.701 -1811.508041 -1823.283248 -1834.545779 -1679.512151 10528 gdb_10529 COCC1(CC1)CO 2.79460 1.539150 1.160000 2.9135 72.16 -0.2476 0.0736 0.3213 1110.9063 0.175926 -386.112462 -386.103292 -386.102348 -386.146406 33.278 -1819.397085 -1831.417647 -1842.680179 -1686.942485 10529 gdb_10530 COCC1(CO)CN1 2.76239 1.622160 1.186280 3.2457 68.55 -0.2429 0.0669 0.3098 1071.8443 0.164330 -402.150864 -402.141624 -402.140680 -402.185035 32.754 -1694.890514 -1705.977970 -1716.647506 -1568.955733 10530 gdb_10531 COCC1(CO)CO1 2.83385 1.563180 1.150930 2.3821 64.62 -0.2550 0.0667 0.3217 1077.1499 0.151807 -422.032815 -422.023858 -422.022914 -422.066643 31.759 -1633.084642 -1643.461131 -1653.537671 -1513.672190 10531 gdb_10532 C1CC1(CCO)CO 2.68379 1.348680 1.044290 2.6529 71.32 -0.2588 0.0706 0.3294 1185.1741 0.175534 -386.113631 -386.104061 -386.103117 -386.148595 34.346 -1820.130643 -1831.900201 -1843.162733 -1688.316102 10532 gdb_10533 OCCC1(CO)CN1 2.80733 1.397290 1.090330 2.1791 67.20 -0.2482 0.0634 0.3116 1128.2916 0.165155 -402.159601 -402.150527 -402.149583 -402.193630 32.906 -1700.373060 -1711.564683 -1722.234219 -1574.349172 10533 gdb_10534 OCCC1(CO)CO1 3.14200 1.264510 1.023860 1.2231 63.48 -0.2565 0.0747 0.3312 1163.4329 0.152099 -422.041135 -422.032006 -422.031062 -422.075757 32.363 -1638.305517 -1648.574075 -1658.650614 -1519.391307 10534 gdb_10535 CCCC1(CC1)C#C 2.86847 1.371720 1.051020 0.6675 81.58 -0.2395 0.0563 0.2958 1203.6349 0.175123 -311.832508 -311.823292 -311.822347 -311.866293 34.387 -1917.075136 -1929.068088 -1940.329992 -1785.032809 10535 gdb_10536 CCCC1(CC1)C#N 2.93362 1.368400 1.057510 4.0521 76.21 -0.2828 0.0373 0.3201 1179.1512 0.165062 -327.941240 -327.932412 -327.931467 -327.974852 32.145 -1836.701273 -1848.048518 -1858.717426 -1710.927761 10536 gdb_10537 CCCC1(CN1)C#C 2.88950 1.394420 1.059550 1.8430 77.93 -0.2430 0.0438 0.2869 1177.1711 0.163851 -327.870232 -327.861194 -327.860250 -327.903925 33.373 -1792.143114 -1803.358582 -1814.028118 -1666.420431 10537 gdb_10538 CCCC1(CN1)C#N 2.95428 1.390970 1.065920 4.8491 72.67 -0.2719 0.0234 0.2953 1153.1329 0.153624 -343.977421 -343.968737 -343.967793 -344.010951 31.266 -1710.801005 -1721.349431 -1731.425970 -1591.353411 10538 gdb_10539 CCCC1(CO1)C#C 2.94846 1.403050 1.068010 1.6257 74.28 -0.2602 0.0260 0.2862 1156.5092 0.150988 -347.753387 -347.744404 -347.743460 -347.787172 32.665 -1731.092763 -1741.454192 -1751.530731 -1612.165375 10539 gdb_10540 CCCC1(CO1)C#N 3.01542 1.399200 1.074140 3.7526 69.19 -0.2978 0.0042 0.3019 1132.8643 0.140692 -363.858638 -363.850001 -363.849056 -363.892261 30.605 -1648.534541 -1658.223908 -1667.706824 -1535.882871 10540 gdb_10541 CCNC1(CC1)C#N 2.99400 1.432810 1.103060 4.6583 73.24 -0.2361 0.0311 0.2672 1128.6584 0.153206 -343.975549 -343.966781 -343.965837 -344.009155 31.834 -1709.626308 -1720.122023 -1730.198563 -1590.226405 10541 gdb_10542 CCOC1(CC1)C#C 2.92350 1.529400 1.140000 0.9375 75.15 -0.2408 0.0392 0.2800 1104.4451 0.150801 -347.749315 -347.740362 -347.739418 -347.782986 32.896 -1728.537546 -1738.917800 -1748.994340 -1609.538622 10542 gdb_10543 CCOC1(CC1)C#N 2.98097 1.526550 1.147640 3.6218 69.93 -0.2727 0.0195 0.2922 1080.4310 0.140507 -363.856257 -363.847642 -363.846697 -363.889790 30.824 -1647.040443 -1656.743614 -1666.226530 -1534.332296 10543 gdb_10544 CNCC1(CN1)C#N 2.99154 1.459480 1.105940 5.5795 70.05 -0.2390 0.0246 0.2636 1104.4870 0.142361 -360.010719 -360.002139 -360.001194 -360.044192 30.471 -1583.091628 -1592.816135 -1602.299051 -1469.985641 10544 gdb_10545 CNCC1(CO1)C#N 3.04527 1.475320 1.119810 4.4579 66.50 -0.2386 0.0053 0.2439 1081.2518 0.129582 -379.892462 -379.883959 -379.883015 -379.925973 29.734 -1521.155235 -1530.039507 -1538.930054 -1414.810657 10545 gdb_10546 COCC1(CC1)C#C 2.92160 1.490440 1.120510 1.4102 75.31 -0.2411 0.0547 0.2959 1115.9563 0.151244 -347.743670 -347.734666 -347.733722 -347.777447 32.588 -1724.995258 -1735.343509 -1745.420049 -1606.062850 10546 gdb_10547 COCC1(CC1)C#N 2.98195 1.492720 1.130690 4.6332 70.02 -0.2689 0.0352 0.3041 1089.6281 0.141159 -363.852077 -363.843452 -363.842508 -363.885712 30.366 -1644.417455 -1654.114352 -1663.597895 -1531.773314 10547 gdb_10548 COCC1(CN1)C#C 2.62838 1.849700 1.302670 1.3514 70.81 -0.2464 0.0331 0.2795 981.9382 0.140324 -363.780422 -363.771663 -363.770719 -363.814146 31.498 -1599.453298 -1609.066108 -1618.549651 -1486.865005 10548 gdb_10549 COCC1(CN1)C#N 2.67468 1.847210 1.311350 3.7373 65.64 -0.2763 0.0120 0.2883 958.9734 0.130028 -379.887173 -379.878753 -379.877809 -379.920812 29.394 -1517.836339 -1526.772695 -1535.663243 -1411.572083 10549 gdb_10550 COCC1(CO1)C#C 2.98843 1.534230 1.132900 2.5237 68.00 -0.2591 0.0253 0.2845 1072.2386 0.127040 -383.662026 -383.653271 -383.652327 -383.695707 30.869 -1537.429680 -1546.156448 -1555.046996 -1431.551969 10550 gdb_10551 COCC1(CO1)C#N 3.05805 1.537520 1.144410 4.7325 62.94 -0.2764 0.0030 0.2794 1045.7883 0.116718 -399.766916 -399.758494 -399.757550 -399.800449 28.841 -1454.644928 -1462.691476 -1470.989028 -1355.051720 10551 gdb_10552 C#CC1(CC1)CCO 2.91297 1.380380 1.056420 1.1132 74.26 -0.2420 0.0527 0.2947 1142.9584 0.151696 -347.752420 -347.743397 -347.742453 -347.786101 33.131 -1730.485962 -1740.822290 -1750.898830 -1611.493313 10552 gdb_10553 C1CC1(CCO)C#N 2.97947 1.377590 1.063020 3.3674 68.95 -0.2745 0.0335 0.3080 1118.4135 0.141571 -363.860860 -363.852212 -363.851268 -363.894400 30.909 -1649.928866 -1659.611330 -1669.094874 -1537.225113 10553 gdb_10554 OCCC1(CN1)C#C 2.83657 1.640430 1.270830 2.0230 70.65 -0.2390 0.0460 0.2849 1004.3863 0.140577 -363.792448 -363.783694 -363.782750 -363.825813 32.038 -1606.999721 -1616.615669 -1626.099212 -1494.186153 10554 gdb_10555 OCCC1(CN1)C#N 2.87408 1.648140 1.283290 4.3321 65.40 -0.2657 0.0257 0.2913 978.2415 0.130357 -379.900085 -379.891723 -379.890778 -379.933258 29.886 -1525.938736 -1534.911487 -1543.801407 -1419.382060 10555 gdb_10556 OCCC1(CO1)C#C 2.99341 1.411490 1.074040 0.9878 67.00 -0.2619 0.0223 0.2842 1096.4615 0.127510 -383.673051 -383.664249 -383.663305 -383.706768 31.427 -1544.347967 -1553.045242 -1561.935789 -1438.492846 10556 gdb_10557 OCCC1(CO1)C#N 3.06349 1.407620 1.079960 2.6959 61.96 -0.2792 0.0001 0.2792 1072.9696 0.117167 -399.777901 -399.769441 -399.768497 -399.811468 29.374 -1461.538114 -1469.560817 -1477.858369 -1361.966241 10557 gdb_10558 CCCC1(CC1)C=O 2.81126 1.431610 1.081950 2.8019 76.36 -0.2479 -0.0149 0.2330 1170.8098 0.175470 -349.015714 -349.006649 -349.005705 -349.049607 32.983 -1895.362697 -1907.449775 -1918.712306 -1763.132118 10558 gdb_10559 CCCC1(CN1)C=O 2.82462 1.447760 1.087210 2.8792 72.47 -0.2470 -0.0236 0.2234 1147.8451 0.164154 -365.053996 -365.045054 -365.044110 -365.087840 32.133 -1770.780825 -1782.055907 -1792.725442 -1644.896872 10559 gdb_10560 CCCC1(CO1)C=O 2.84342 1.459610 1.092830 2.0923 69.07 -0.2576 -0.0370 0.2206 1129.7700 0.151271 -384.935360 -384.926488 -384.925544 -384.969281 31.411 -1708.606606 -1719.037060 -1729.113600 -1589.508535 10560 gdb_10561 CCOC1(CC1)C=O 2.81776 1.619420 1.173440 2.7702 70.17 -0.2410 -0.0202 0.2208 1073.3032 0.151074 -384.931700 -384.922881 -384.921937 -384.965602 31.607 -1706.309923 -1716.773635 -1726.850175 -1587.199929 10561 gdb_10562 COCC1(CC1)C=O 3.60629 1.296750 1.081610 3.4653 69.89 -0.2468 -0.0198 0.2271 1137.1801 0.151509 -384.927489 -384.918543 -384.917599 -384.961585 31.223 -1703.667482 -1714.051501 -1724.128041 -1584.679226 10562 gdb_10563 COCC1(CN1)C=O 2.52923 1.914610 1.339450 1.9036 65.31 -0.2499 -0.0290 0.2209 960.8236 0.140673 -400.964746 -400.956103 -400.955159 -400.998602 30.168 -1578.442414 -1588.127388 -1597.610931 -1465.680929 10563 gdb_10564 COCC1(CO1)C=O 2.92704 1.595080 1.170740 2.6810 62.77 -0.2572 -0.0357 0.2215 1040.6760 0.127175 -420.844043 -420.835345 -420.834400 -420.877970 29.690 -1514.971133 -1523.733042 -1532.622962 -1408.991766 10564 gdb_10565 C1CC1(CCO)C=O 2.84527 1.434900 1.083940 2.5470 68.94 -0.2532 -0.0204 0.2328 1113.6865 0.152266 -384.936392 -384.927601 -384.926657 -384.970026 31.663 -1709.254195 -1719.735478 -1729.812017 -1589.976029 10565 gdb_10566 OCCC1(CN1)C=O 2.86052 1.450770 1.088700 2.3393 65.12 -0.2520 -0.0293 0.2228 1091.2338 0.140904 -400.974296 -400.965624 -400.964680 -401.007902 30.824 -1584.435125 -1594.101901 -1603.585444 -1471.516763 10566 gdb_10567 OCCC1(CO1)C=O 2.88400 1.470840 1.099040 1.4568 61.85 -0.2602 -0.0403 0.2199 1070.5119 0.127758 -420.854880 -420.846172 -420.845228 -420.888773 30.194 -1521.771448 -1530.527081 -1539.417629 -1415.770746 10567 gdb_10568 CC1CC1(C#C)C#C 2.58672 1.885380 1.312090 1.1487 78.35 -0.2349 0.0298 0.2647 978.8897 0.127118 -309.389892 -309.381211 -309.380267 -309.422473 32.653 -1640.014852 -1648.789310 -1657.679858 -1533.958928 10568 gdb_10569 CC1CC1(C#C)C#N 2.56952 1.917850 1.321810 4.3526 72.83 -0.2629 0.0090 0.2719 953.4370 0.116998 -325.496880 -325.488595 -325.487651 -325.529284 30.394 -1558.546613 -1566.680385 -1574.977937 -1458.756995 10569 gdb_10570 CC1CC1(C#N)C#N 2.64571 1.904120 1.334980 5.0115 67.59 -0.3020 -0.0133 0.2887 929.0070 0.106717 -341.600674 -341.592758 -341.591814 -341.632890 28.285 -1475.074111 -1482.550253 -1490.254809 -1381.543895 10570 gdb_10571 CC1NC1(C#C)C#C 2.62188 1.923230 1.304620 1.4307 75.12 -0.2409 0.0125 0.2534 961.5393 0.115668 -325.429947 -325.421416 -325.420471 -325.462470 31.733 -1516.545553 -1524.524958 -1532.821882 -1416.830608 10571 gdb_10572 CC1NC1(C#C)C#N 2.59785 1.958530 1.315360 3.2046 69.72 -0.2690 -0.0095 0.2595 936.3432 0.105423 -341.534879 -341.526726 -341.525782 -341.567232 29.547 -1433.787156 -1441.114579 -1448.819135 -1340.342909 10572 gdb_10573 CC1NC1(C#N)C#N 2.66996 1.944750 1.328080 4.5355 64.51 -0.2992 -0.0324 0.2667 912.5017 0.095021 -357.636796 -357.628988 -357.628044 -357.668971 27.531 -1349.136820 -1355.791553 -1362.903112 -1261.958250 10573 gdb_10574 CC1OC1(C#C)C#C 2.69284 1.927130 1.302600 1.7928 71.20 -0.2599 -0.0040 0.2559 946.8785 0.102762 -345.310787 -345.302355 -345.301411 -345.343270 30.975 -1454.042519 -1461.195495 -1468.900050 -1361.040038 10574 gdb_10575 CC1OC1(C#C)C#N 2.67007 1.960600 1.311780 4.2483 65.81 -0.2866 -0.0265 0.2602 922.3413 0.092460 -361.414248 -361.406175 -361.405231 -361.446579 28.849 -1370.361057 -1376.850127 -1383.961687 -1283.640568 10575 gdb_10576 CC1OC1(C#N)C#N 2.75539 1.943580 1.324440 4.3323 60.71 -0.3282 -0.0510 0.2772 898.5648 0.081981 -377.513968 -377.506224 -377.505280 -377.546134 26.893 -1284.332083 -1290.138424 -1296.656987 -1203.885429 10576 gdb_10577 CN1CC1(C#C)C#C 2.65715 1.958730 1.352320 1.2761 75.36 -0.2348 0.0126 0.2475 941.1591 0.115236 -325.417913 -325.409429 -325.408485 -325.450306 31.613 -1508.994110 -1517.003007 -1525.300559 -1409.197589 10577 gdb_10578 CN1CC1(C#C)C#N 2.63168 1.993800 1.363070 4.8411 69.79 -0.2580 -0.0085 0.2494 916.5376 0.105016 -341.523379 -341.515260 -341.514316 -341.555621 29.443 -1426.570803 -1433.919561 -1441.624116 -1333.056902 10578 gdb_10579 CN1CC1(C#N)C#N 2.70803 1.977330 1.378070 4.5939 64.63 -0.2862 -0.0318 0.2544 892.5884 0.094628 -357.625179 -357.617403 -357.616458 -357.657255 27.423 -1341.847048 -1348.521861 -1355.632793 -1254.606354 10579 gdb_10580 NC1CC1(C#C)C#N 2.63401 1.910740 1.324160 4.1654 70.37 -0.2412 0.0073 0.2485 928.0102 0.106054 -341.541597 -341.533420 -341.532476 -341.573880 30.108 -1438.002762 -1445.315124 -1453.019680 -1344.514589 10580 gdb_10581 NC1CC1(C#N)C#N 2.71583 1.894150 1.334460 4.2437 65.41 -0.2636 -0.0137 0.2499 904.8852 0.095717 -357.645868 -357.638057 -357.637113 -357.677969 28.075 -1354.829582 -1361.482432 -1368.593991 -1267.604576 10581 gdb_10582 OC1CC1(C#C)C#C 2.75750 1.881610 1.337120 0.9170 71.16 -0.2403 0.0184 0.2587 924.0213 0.103276 -345.311715 -345.303279 -345.302335 -345.344117 31.428 -1454.624848 -1461.775313 -1469.479868 -1361.571538 10582 gdb_10583 OC1CC1(C#C)C#N 2.73386 1.910740 1.346440 3.7737 65.85 -0.2683 -0.0026 0.2657 899.6100 0.093140 -361.417376 -361.409353 -361.408409 -361.449553 29.189 -1372.323905 -1378.844351 -1385.955910 -1285.506780 10583 gdb_10584 OC1CC1(C#N)C#N 2.71124 1.938190 1.343610 4.2004 60.87 -0.2919 -0.0158 0.2761 882.5769 0.083065 -377.521268 -377.513700 -377.512756 -377.553181 26.960 -1288.912899 -1294.829681 -1301.348244 -1208.307485 10584 gdb_10585 CC1CC1(C=O)C#C 2.98434 1.723940 1.327070 2.1291 73.10 -0.2505 -0.0314 0.2191 963.0695 0.127484 -346.574479 -346.565961 -346.565017 -346.607032 31.313 -1619.169003 -1628.045118 -1636.935665 -1512.839485 10585 gdb_10586 CC1CC1(C=O)C#N 2.96974 1.746950 1.337610 2.8860 67.62 -0.2766 -0.0508 0.2258 936.9028 0.117332 -362.680634 -362.672508 -362.671564 -362.712981 29.116 -1537.178049 -1545.410967 -1553.708519 -1437.096639 10586 gdb_10587 CC1NC1(C=O)C#C 2.70618 1.831900 1.296770 3.2244 69.47 -0.2488 -0.0317 0.2172 962.7286 0.115997 -362.611113 -362.602655 -362.601711 -362.643961 30.454 -1493.552996 -1501.577581 -1509.875133 -1393.785968 10587 gdb_10588 CC1NC1(C=O)C#N 2.72066 1.851070 1.310290 4.9202 64.14 -0.2750 -0.0520 0.2230 937.1145 0.105644 -378.715376 -378.707267 -378.706322 -378.748049 28.397 -1410.374796 -1417.729201 -1425.433129 -1316.875327 10588 gdb_10589 CC1OC1(C=O)C#C 3.11773 1.766250 1.317160 3.0283 65.87 -0.2624 -0.0503 0.2120 931.7524 0.102982 -382.490509 -382.482192 -382.481247 -382.523055 29.727 -1430.143839 -1437.368350 -1445.072278 -1336.924867 10589 gdb_10590 CC1OC1(C=O)C#N 3.09961 1.788600 1.326090 3.0803 60.58 -0.2875 -0.0720 0.2155 906.7922 0.092630 -398.593002 -398.585043 -398.584099 -398.625340 27.696 -1345.854948 -1352.414927 -1359.526486 -1258.882828 10590 gdb_10591 CN1CC1(C=O)C#C 3.09064 1.773430 1.363900 1.0252 70.28 -0.2431 -0.0467 0.1964 928.0231 0.115595 -362.599828 -362.591497 -362.590553 -362.632218 30.313 -1486.471557 -1494.575836 -1502.873387 -1386.417130 10591 gdb_10592 CN1CC1(C=O)C#N 3.07275 1.796470 1.374810 2.8878 64.74 -0.2649 -0.0667 0.1982 902.6373 0.105326 -378.704463 -378.696489 -378.695544 -378.736671 28.233 -1403.526790 -1410.965909 -1418.669837 -1309.735530 10592 gdb_10593 OC1CC1(C=O)C#C 3.35827 1.708380 1.356650 2.2258 66.48 -0.2413 -0.0414 0.1999 904.6811 0.104364 -382.501034 -382.493208 -382.492264 -382.532788 29.420 -1436.748371 -1444.280989 -1451.985545 -1343.032412 10593 gdb_10594 OC1CC1(C=O)C#N 3.34466 1.728830 1.366780 2.3131 61.21 -0.2720 -0.0602 0.2117 878.9601 0.094176 -398.606268 -398.598823 -398.597879 -398.637828 27.251 -1354.179482 -1361.062001 -1368.173560 -1266.719160 10594 gdb_10595 CC1CC1(C=O)C=O 2.97140 1.762590 1.323170 0.7415 67.50 -0.2539 -0.0451 0.2089 946.1145 0.127904 -383.756382 -383.748054 -383.747110 -383.788923 29.864 -1596.638920 -1605.633634 -1614.524181 -1490.045848 10595 gdb_10596 CC1NC1(C=O)C=O 2.30295 2.141650 1.299370 2.3436 63.88 -0.2570 -0.0492 0.2078 943.1638 0.116626 -399.796689 -399.788440 -399.787495 -399.829475 28.931 -1473.327754 -1481.482861 -1489.779785 -1373.265796 10596 gdb_10597 CC1OC1(C=O)C=O 2.96013 1.784250 1.341770 2.7999 60.30 -0.2573 -0.0617 0.1956 919.8843 0.103321 -419.671171 -419.663000 -419.662056 -419.703795 28.440 -1406.835017 -1414.150517 -1421.855073 -1313.408967 10597 gdb_10598 CN1CC1(C=O)C=O 2.99805 1.796290 1.356190 2.4099 64.04 -0.2440 -0.0512 0.1929 921.5365 0.116019 -399.781971 -399.773747 -399.772803 -399.814580 28.999 -1464.092076 -1472.262871 -1480.560422 -1363.919049 10598 gdb_10599 OC1CC1(C=O)C=O 3.37475 1.745690 1.356950 0.8454 61.81 -0.2606 -0.0483 0.2123 886.0748 0.104686 -419.684298 -419.676626 -419.675682 -419.716057 28.041 -1415.072328 -1422.700955 -1430.405510 -1321.103483 10599 gdb_10600 CC1CC1(CO)CO 2.95984 1.517870 1.208570 2.4837 71.27 -0.2513 0.0633 0.3146 1075.7553 0.176370 -386.122242 -386.113119 -386.112175 -386.155560 34.056 -1825.534123 -1837.584178 -1848.846709 -1692.686702 10600 gdb_10601 CC1NC1(CO)CO 3.01565 1.571320 1.240680 2.3215 67.71 -0.2513 0.0675 0.3188 1039.8250 0.165289 -402.168594 -402.159669 -402.158725 -402.201970 32.928 -1706.016248 -1717.301370 -1727.970906 -1579.582598 10601 gdb_10602 CC1OC1(CO)CO 3.10892 1.598900 1.221740 2.7968 63.88 -0.2590 0.0645 0.3235 1024.7392 0.152211 -422.049895 -422.041027 -422.040083 -422.083295 32.440 -1643.802496 -1654.234833 -1664.311373 -1524.121470 10602 gdb_10603 CCC1(CC)CC1C 2.17152 1.648150 1.252060 0.0976 85.31 -0.2549 0.0823 0.3373 1171.9424 0.222131 -314.272914 -314.262845 -314.261901 -314.307468 37.552 -2192.748624 -2207.760522 -2221.395038 -2034.446929 10603 gdb_10604 CCC1(CC)CC1O 2.52084 1.669080 1.205410 1.2794 78.10 -0.2490 0.0777 0.3267 1113.1820 0.198468 -350.196618 -350.186825 -350.185881 -350.230935 36.370 -2008.538965 -2021.946322 -2034.394846 -1863.203488 10604 gdb_10605 CCC1(CN1C)CC 2.05437 1.909920 1.203890 1.1328 82.56 -0.2186 0.0873 0.3059 1150.3087 0.209970 -330.306151 -330.296062 -330.295118 -330.341360 36.778 -2065.000970 -2079.111137 -2092.152657 -1913.487667 10605 gdb_10606 CCC1(CC)OC1C 2.46904 1.682830 1.187430 1.7363 78.09 -0.2528 0.0786 0.3314 1137.1078 0.197761 -350.204628 -350.194647 -350.193703 -350.239650 36.184 -2013.565312 -2026.854698 -2039.303221 -1868.672229 10606 gdb_10607 CCC1(CC1C)OC 2.34419 1.707090 1.307500 1.1649 78.52 -0.2396 0.0846 0.3242 1101.9959 0.197852 -350.189914 -350.180023 -350.179079 -350.224199 36.130 -2004.332144 -2017.678006 -2030.126529 -1858.976587 10607 gdb_10608 CCC1(CC1O)OC 2.33437 1.771900 1.334710 0.9909 71.42 -0.2418 0.0796 0.3214 1045.7037 0.174331 -386.112460 -386.102907 -386.101963 -386.146413 34.843 -1819.395830 -1831.176056 -1842.438588 -1686.946877 10608 gdb_10609 CCC1(CO)CC1C 2.50639 1.656010 1.199980 1.3093 78.41 -0.2577 0.0723 0.3300 1116.2714 0.198641 -350.194611 -350.184729 -350.183784 -350.229027 36.314 -2007.279554 -2020.631063 -2033.078959 -1862.006201 10609 gdb_10610 CCC1(CO)CC1O 2.56033 1.702190 1.223940 1.6266 71.33 -0.2499 0.0693 0.3192 1057.4447 0.175083 -386.117566 -386.107997 -386.107053 -386.151623 35.062 -1822.599891 -1834.370077 -1845.632608 -1690.216199 10610 gdb_10611 CCC1(CO)CN1C 2.12464 1.860880 1.319970 1.9857 75.04 -0.2292 0.0824 0.3116 1070.9826 0.187387 -366.231104 -366.221568 -366.220624 -366.265274 34.928 -1881.575069 -1894.254516 -1906.110043 -1742.524722 10611 gdb_10612 CCC1(CO)NC1C 2.65862 1.612160 1.197860 1.4647 75.01 -0.2406 0.0625 0.3031 1104.5666 0.187623 -366.239701 -366.230083 -366.229139 -366.273828 35.280 -1886.969764 -1899.597755 -1911.453282 -1747.892434 10612 gdb_10613 CCC1(CO)OC1C 2.48040 1.732840 1.204240 2.0534 70.83 -0.2549 0.0802 0.3351 1079.8625 0.174833 -386.127997 -386.118463 -386.117519 -386.162224 34.516 -1829.145437 -1840.937586 -1852.200118 -1696.868422 10613 gdb_10614 CN1CC1(CO)CO 2.47760 1.862690 1.509140 2.0232 67.59 -0.2351 0.0667 0.3018 953.1197 0.164772 -402.157219 -402.148321 -402.147377 -402.190463 32.873 -1698.878334 -1710.180398 -1720.849934 -1572.361851 10614 gdb_10615 COC1(CO)CC1C 2.89586 1.625090 1.269760 1.4047 72.10 -0.2406 0.0702 0.3108 1051.7918 0.174449 -386.111123 -386.101426 -386.100482 -386.145242 34.861 -1818.556850 -1830.246715 -1841.509247 -1686.212064 10615 gdb_10616 COC1(CO)CC1O 2.89808 1.725720 1.287750 1.3101 63.75 -0.2349 0.0613 0.2963 983.6735 0.151367 -422.032788 -422.023641 -422.022697 -422.066369 33.222 -1633.067700 -1643.324962 -1653.401501 -1513.500252 10616 gdb_10617 OCC1(CO)CC1O 2.95089 1.579960 1.244470 3.3604 64.44 -0.2454 0.0565 0.3019 1011.4445 0.152419 -422.043078 -422.034108 -422.033163 -422.076302 33.113 -1639.524767 -1649.893098 -1659.969010 -1519.733299 10617 gdb_10618 CC1CC1(CO)C#C 2.60876 1.698250 1.251460 1.5688 75.06 -0.2473 0.0440 0.2913 1036.8168 0.151609 -347.755729 -347.746666 -347.745722 -347.789070 33.547 -1732.562389 -1742.873617 -1752.950157 -1613.356387 10618 gdb_10619 CC1CC1(CO)C#N 2.58158 1.723170 1.259650 3.5787 69.53 -0.2795 0.0261 0.3056 1013.6202 0.141280 -363.863542 -363.854782 -363.853837 -363.896887 31.487 -1651.611846 -1661.224028 -1670.706944 -1538.785727 10619 gdb_10620 CC1NC1(CN)C#N 2.52547 1.798310 1.266840 4.2303 69.98 -0.2469 0.0223 0.2691 1009.9038 0.142447 -360.025634 -360.016816 -360.015872 -360.059008 31.553 -1592.450925 -1602.026084 -1611.509628 -1479.282814 10620 gdb_10621 CC1NC1(CO)C#C 2.94422 1.689190 1.290660 2.4392 71.80 -0.2473 0.0253 0.2726 988.5147 0.140745 -363.802661 -363.794063 -363.793119 -363.835273 32.210 -1613.408470 -1623.122310 -1632.605853 -1500.122388 10621 gdb_10622 CC1NC1(CO)C#N 2.49895 1.822570 1.270800 4.2482 66.28 -0.2722 0.0125 0.2848 988.6027 0.130009 -379.905132 -379.896561 -379.895617 -379.938517 30.492 -1529.105774 -1537.947375 -1546.837923 -1422.682130 10622 gdb_10623 CC1OC1(CN)C#N 2.61594 1.797830 1.268050 5.2431 66.18 -0.2539 0.0104 0.2644 993.4761 0.129325 -379.905245 -379.896476 -379.895532 -379.938607 31.003 -1529.176682 -1537.894037 -1546.784585 -1422.738606 10623 gdb_10624 CC1OC1(CO)C#C 2.58863 1.804100 1.263990 2.2301 67.71 -0.2612 0.0214 0.2826 995.8855 0.127198 -383.679246 -383.670360 -383.669416 -383.712741 32.035 -1548.235385 -1556.879949 -1565.770497 -1442.240958 10624 gdb_10625 CC1OC1(CO)C#N 2.62738 1.802910 1.269750 4.8703 62.48 -0.2889 0.0006 0.2896 973.4342 0.116840 -399.784137 -399.775597 -399.774652 -399.817429 29.997 -1465.451261 -1473.423762 -1481.720686 -1365.706823 10625 gdb_10626 CCC1(CC1C)C#C 2.46596 1.718230 1.238620 0.8715 82.11 -0.2360 0.0574 0.2934 1086.9273 0.174738 -311.833738 -311.824345 -311.823401 -311.867276 35.107 -1917.846972 -1929.728854 -1940.991386 -1785.649651 10626 gdb_10627 CCC1(CC1C)C#N 2.50016 1.722780 1.248520 4.2696 76.54 -0.2770 0.0389 0.3159 1061.6945 0.164522 -327.942953 -327.933899 -327.932955 -327.976424 32.940 -1837.776196 -1848.981624 -1859.651159 -1711.914205 10627 gdb_10628 CCC1(CC1O)C#C 2.46305 1.783900 1.262880 1.6709 74.66 -0.2401 0.0496 0.2897 1029.3966 0.150941 -347.756298 -347.747166 -347.746222 -347.789593 33.942 -1732.919442 -1743.187372 -1753.263911 -1613.684574 10628 gdb_10629 CCC1(CC1O)C#N 2.48223 1.797030 1.273990 4.5395 69.27 -0.2788 0.0312 0.3100 1003.9745 0.140834 -363.864629 -363.855873 -363.854929 -363.897797 31.708 -1652.293948 -1661.908641 -1671.392184 -1539.356761 10629 gdb_10630 CCC1(CN1C)C#C 2.46893 1.881400 1.334580 1.5214 78.69 -0.2289 0.0445 0.2734 1016.5293 0.162675 -327.862682 -327.853478 -327.852534 -327.895947 34.193 -1787.405421 -1798.516723 -1809.186258 -1661.414164 10630 gdb_10631 CCC1(CN1C)C#N 2.46602 1.905200 1.347270 4.8034 73.15 -0.2518 0.0248 0.2766 991.5261 0.152637 -343.970351 -343.961536 -343.960592 -344.003412 31.999 -1706.364516 -1716.830739 -1726.907278 -1586.622621 10631 gdb_10632 CCC1(NC1C)C#C 2.52137 1.749590 1.241530 1.0333 78.84 -0.2358 0.0393 0.2751 1064.3290 0.163318 -327.878212 -327.868905 -327.867961 -327.911833 34.285 -1797.150635 -1808.197304 -1818.866839 -1671.382772 10632 gdb_10633 CCC1(NC1C)C#N 2.54092 1.759540 1.251580 3.1218 73.44 -0.2667 0.0189 0.2856 1039.5861 0.153084 -343.985388 -343.976451 -343.975507 -344.018851 32.135 -1715.800369 -1726.190035 -1736.266575 -1596.310732 10633 gdb_10634 CCC1(OC1C)C#C 2.57768 1.765390 1.246090 1.7571 74.86 -0.2574 0.0286 0.2860 1045.9794 0.150320 -347.759778 -347.750545 -347.749601 -347.793439 33.604 -1735.103173 -1745.307724 -1755.384264 -1616.097974 10634 gdb_10635 CCC1(OC1C)C#N 2.59780 1.775630 1.255570 4.1617 69.55 -0.2932 0.0076 0.3008 1021.4789 0.140030 -363.865690 -363.856796 -363.855852 -363.899251 31.529 -1652.959735 -1662.487832 -1671.971375 -1540.269159 10635 gdb_10636 CN1CC1(CN)C#N 2.54140 1.928910 1.375780 4.5923 69.79 -0.2478 0.0224 0.2702 956.4035 0.141929 -360.012074 -360.003368 -360.002424 -360.045062 31.397 -1583.941903 -1593.587343 -1603.070887 -1470.531573 10636 gdb_10637 CN1CC1(CO)C#C 2.58793 1.897450 1.370480 1.1934 71.75 -0.2364 0.0340 0.2704 960.5510 0.139650 -363.785431 -363.776585 -363.775641 -363.818521 32.529 -1602.596490 -1612.154707 -1621.638251 -1489.610357 10637 gdb_10638 CN1CC1(CO)C#N 2.56456 1.929960 1.379650 3.8223 66.26 -0.2575 0.0150 0.2724 937.2812 0.129269 -379.891874 -379.883309 -379.882364 -379.924909 30.575 -1520.786259 -1529.631626 -1538.521546 -1414.142987 10638 gdb_10639 CNC1(CC1C)C#N 2.46717 1.829640 1.290900 4.9781 73.29 -0.2341 0.0318 0.2658 1020.2520 0.152947 -343.975026 -343.966059 -343.965115 -344.008450 32.493 -1709.298120 -1719.668962 -1729.745501 -1589.784011 10639 gdb_10640 CNC1(CC1N)C#N 2.50145 1.867980 1.311850 5.1952 70.01 -0.2252 0.0314 0.2566 985.2412 0.142525 -360.022722 -360.014106 -360.013162 -360.055575 31.626 -1590.623618 -1600.325535 -1609.809079 -1477.128576 10640 gdb_10641 CNC1(CC1O)C#N 2.50780 1.874440 1.311650 3.8512 66.25 -0.2343 0.0237 0.2580 965.7176 0.129695 -379.899450 -379.890987 -379.890043 -379.932248 30.832 -1525.540267 -1534.449640 -1543.340188 -1418.748276 10641 gdb_10642 COC1(CC1C)C#C 2.65014 1.803560 1.321860 0.9092 75.46 -0.2387 0.0394 0.2781 1009.4173 0.150511 -347.747439 -347.738291 -347.737347 -347.780723 33.522 -1727.360340 -1737.618229 -1747.694769 -1608.118569 10642 gdb_10643 COC1(CC1C)C#N 2.65713 1.819210 1.332070 3.7136 70.04 -0.2712 0.0198 0.2911 984.9807 0.140381 -363.854395 -363.845610 -363.844666 -363.887532 31.361 -1645.872021 -1655.468516 -1664.952059 -1532.915381 10643 gdb_10644 COC1(CC1N)C#N 2.66950 1.855150 1.352710 4.5002 66.25 -0.2424 0.0144 0.2567 951.7026 0.129385 -379.894882 -379.886198 -379.885254 -379.927895 31.022 -1522.673806 -1531.444500 -1540.335047 -1416.016729 10644 gdb_10645 COC1(CC1O)C#C 2.67574 1.855630 1.347760 2.2335 67.92 -0.2416 0.0262 0.2678 953.0886 0.127060 -383.669336 -383.660606 -383.659662 -383.702201 32.103 -1542.016771 -1550.759227 -1559.649774 -1435.627013 10645 gdb_10646 COC1(CC1O)C#N 2.67247 1.874910 1.357510 3.4769 62.68 -0.2681 0.0054 0.2735 929.3215 0.116741 -399.774919 -399.766517 -399.765573 -399.807673 30.040 -1459.666883 -1467.725981 -1476.023532 -1359.584845 10646 gdb_10647 NC1CC1(CO)C#N 2.92054 1.688280 1.314180 4.4028 66.08 -0.2379 0.0253 0.2632 955.4760 0.130744 -379.905639 -379.897244 -379.896299 -379.938207 30.924 -1529.423921 -1538.375964 -1547.265884 -1422.487602 10647 gdb_10648 OCC1(CC1O)C#C 3.08745 1.653590 1.307010 2.5112 67.72 -0.2288 0.0365 0.2653 959.0454 0.128566 -383.679631 -383.671252 -383.670308 -383.712016 31.775 -1548.476976 -1557.439687 -1566.330235 -1441.786014 10648 gdb_10649 OCC1(CC1O)C#N 3.08386 1.671790 1.317620 4.1159 62.39 -0.2556 0.0179 0.2735 932.4536 0.118384 -399.786804 -399.778789 -399.777845 -399.819037 29.599 -1467.124827 -1475.426771 -1483.724323 -1366.715857 10649 gdb_10650 CC1CC1(CO)C=O 2.20567 1.940760 1.242140 2.8739 69.12 -0.2477 -0.0223 0.2253 1026.5131 0.151668 -384.937598 -384.928552 -384.927608 -384.971268 32.345 -1710.010971 -1720.332239 -1730.408778 -1590.755395 10650 gdb_10651 CC1NC1(CO)C=O 2.23996 2.013050 1.268280 2.3588 65.85 -0.2593 -0.0376 0.2217 995.2621 0.140815 -400.983545 -400.974804 -400.973860 -401.017126 31.068 -1590.238955 -1599.862433 -1609.345977 -1477.304906 10651 gdb_10652 CC1OC1(CO)C=O 2.29438 2.011010 1.264360 3.2776 61.99 -0.2539 -0.0419 0.2119 982.9343 0.127247 -420.858124 -420.849254 -420.848310 -420.892018 30.825 -1523.807088 -1532.461064 -1541.351612 -1417.807012 10652 gdb_10653 CCC1(CC1C)C=O 2.68635 1.604270 1.266650 3.0526 76.74 -0.2454 -0.0133 0.2321 1071.1985 0.175087 -349.017036 -349.007820 -349.006876 -349.050642 33.673 -1896.192263 -1908.184588 -1919.447120 -1763.781589 10653 gdb_10654 CCC1(CC1O)C=O 2.70593 1.653990 1.287830 3.8750 69.32 -0.2487 -0.0187 0.2299 1014.2741 0.151328 -384.937885 -384.928925 -384.927981 -384.971226 32.511 -1710.191066 -1720.566300 -1730.642839 -1590.729040 10654 gdb_10655 CCC1(CN1C)C=O 2.68548 1.800280 1.313230 3.0056 72.92 -0.2369 -0.0219 0.2150 1007.2308 0.163274 -365.046422 -365.037415 -365.036471 -365.079665 32.799 -1766.028072 -1777.262365 -1787.931901 -1639.766986 10655 gdb_10656 CCC1(NC1C)C=O 2.18428 1.995510 1.249400 2.2389 73.28 -0.2554 -0.0328 0.2226 1048.5825 0.163787 -365.061510 -365.052418 -365.051474 -365.095163 32.725 -1775.495927 -1786.676883 -1797.346418 -1649.492120 10656 gdb_10657 CCC1(OC1C)C=O 2.72430 1.668460 1.274810 2.5735 69.45 -0.2528 -0.0340 0.2188 1031.1147 0.150699 -384.941902 -384.932821 -384.931876 -384.975751 32.251 -1712.711769 -1723.011075 -1733.086987 -1593.568518 10657 gdb_10658 CN1CC1(CO)C=O 2.86009 1.812830 1.373680 2.8440 65.98 -0.2445 -0.0354 0.2091 945.1699 0.140172 -400.970898 -400.962272 -400.961328 -401.004018 31.032 -1582.302849 -1591.998491 -1601.482034 -1469.079518 10658 gdb_10659 COC1(CC1C)C=O 2.90441 1.688730 1.347470 2.8942 70.35 -0.2400 -0.0195 0.2205 995.0946 0.151006 -384.929686 -384.920727 -384.919783 -384.962959 32.109 -1705.046119 -1715.421981 -1725.498520 -1585.541423 10659 gdb_10660 COC1(CC1O)C=O 2.92183 1.744160 1.378180 2.3682 62.98 -0.2456 -0.0275 0.2181 936.5333 0.127407 -420.851128 -420.842558 -420.841614 -420.884036 30.740 -1519.417035 -1528.259264 -1537.149811 -1412.798235 10660 gdb_10661 OCC1(CC1O)C=O 3.03698 1.619200 1.297620 4.1042 62.37 -0.2569 -0.0319 0.2250 962.1000 0.128491 -420.861518 -420.853046 -420.852102 -420.894393 30.667 -1525.936853 -1534.840578 -1543.731126 -1419.297346 10661 gdb_10662 CC(=O)C1(CC1)C#C 2.72587 2.086830 1.311190 2.0110 72.07 -0.2450 -0.0166 0.2285 936.6215 0.127590 -346.584283 -346.575811 -346.574867 -346.617216 31.265 -1625.321101 -1634.226081 -1643.116629 -1519.230037 10662 gdb_10663 CC(=O)C1(CC1)C#N 2.71993 2.121070 1.323130 1.5905 66.80 -0.2687 -0.0348 0.2339 911.6733 0.117278 -362.691388 -362.683245 -362.682301 -362.724207 29.133 -1543.926281 -1552.148532 -1560.446083 -1444.141055 10663 gdb_10664 CC(=O)C1(CN1)C#C 2.75796 2.102240 1.332250 2.2976 68.49 -0.2533 -0.0308 0.2225 913.1403 0.116439 -362.622505 -362.614223 -362.613278 -362.655191 30.161 -1500.701579 -1508.836605 -1517.133529 -1400.832894 10664 gdb_10665 CC(=O)C1(CN1)C#N 2.75300 2.137410 1.343360 2.8215 63.32 -0.2826 -0.0499 0.2327 888.6375 0.106091 -378.727723 -378.719775 -378.718831 -378.760274 28.083 -1418.122649 -1425.578084 -1433.282639 -1324.546625 10665 gdb_10666 CC(=O)C1(CO1)C#C 2.95224 1.977370 1.343190 1.9352 64.39 -0.2540 -0.0316 0.2224 905.5096 0.103124 -382.495201 -382.486843 -382.485898 -382.528233 29.727 -1433.088111 -1440.286895 -1447.990823 -1340.174109 10666 gdb_10667 CC(=O)C1(CO1)C#N 2.96850 1.998440 1.350370 5.0205 59.27 -0.2773 -0.0528 0.2244 882.3200 0.092682 -398.598165 -398.590115 -398.589171 -398.631128 27.742 -1349.094777 -1355.597653 -1362.709212 -1262.514850 10667 gdb_10668 NC(=N)C1(CO1)C#N 2.97164 2.078250 1.362660 3.9864 59.94 -0.2591 -0.0249 0.2342 862.2362 0.095586 -394.770138 -394.762619 -394.761675 -394.802002 27.582 -1296.134272 -1302.969728 -1310.081287 -1208.504523 10668 gdb_10669 C#CC1(CC1)C(=O)N 2.83959 2.105670 1.334270 2.7673 68.54 -0.2469 0.0245 0.2714 903.0607 0.117495 -362.657487 -362.649239 -362.648294 -362.689938 30.805 -1522.653099 -1530.809461 -1539.106385 -1422.636949 10669 gdb_10670 C1CC1(C#N)C(=O)N 2.82280 2.149510 1.347790 0.7408 63.25 -0.2702 0.0050 0.2752 877.6767 0.107332 -378.764338 -378.756479 -378.755535 -378.796616 28.597 -1441.098891 -1448.610174 -1456.314730 -1347.351557 10670 gdb_10671 NC(=O)C1(CN1)C#C 2.88583 2.127860 1.349860 3.2291 64.92 -0.2525 0.0072 0.2598 880.0094 0.106504 -378.696133 -378.688167 -378.687223 -378.728265 29.593 -1398.299640 -1405.743779 -1413.448335 -1304.460689 10671 gdb_10672 NC(=O)C1(CN1)C#N 2.86845 2.173040 1.363310 2.6196 59.73 -0.2805 -0.0133 0.2672 854.8996 0.096150 -394.801263 -394.793652 -394.792708 -394.833240 27.508 -1315.665490 -1322.443215 -1329.554774 -1228.106649 10672 gdb_10673 NC(=O)C1(CO1)C#C 2.95986 2.032120 1.378680 2.3895 60.51 -0.2533 -0.0012 0.2521 869.5698 0.093399 -398.569287 -398.561405 -398.560460 -398.601493 28.939 -1330.973572 -1337.581869 -1344.692801 -1243.918621 10673 gdb_10674 NC(=O)C1(CO1)C#N 2.97898 2.051030 1.388410 5.6108 55.47 -0.2762 -0.0242 0.2520 846.1578 0.083033 -414.672028 -414.664494 -414.663550 -414.704038 26.911 -1246.840303 -1252.777793 -1259.296356 -1166.039734 10674 gdb_10675 CC(=O)C1(CC1)C=O 2.49156 2.292520 1.324440 2.0220 66.67 -0.2512 -0.0286 0.2226 920.7208 0.127993 -383.763845 -383.755531 -383.754587 -383.797308 29.779 -1601.322019 -1610.325518 -1619.216066 -1495.307511 10675 gdb_10676 CC(=O)C1(CN1)C=O 2.52765 2.288270 1.354960 1.7206 63.07 -0.2610 -0.0406 0.2204 895.5352 0.116723 -399.803825 -399.795630 -399.794686 -399.836850 28.846 -1477.805658 -1485.994650 -1494.292202 -1377.893675 10676 gdb_10677 CC(=O)C1(CO1)C=O 2.54306 2.317010 1.331140 1.6486 59.32 -0.2591 -0.0551 0.2040 887.6272 0.103397 -419.674608 -419.666407 -419.665463 -419.708499 28.364 -1408.991766 -1416.288441 -1423.992996 -1316.360770 10677 gdb_10678 C1CC1(C=O)C(=O)N 2.60844 2.314370 1.353620 1.7548 63.16 -0.2529 -0.0354 0.2176 884.3023 0.118417 -399.841964 -399.834217 -399.833273 -399.874102 28.748 -1501.738224 -1510.208340 -1518.505892 -1401.269640 10678 gdb_10679 NC(=O)C1(CN1)C=O 2.66876 2.323450 1.372620 1.3408 59.47 -0.2658 -0.0455 0.2203 860.0802 0.107345 -415.881743 -415.874201 -415.873256 -415.913592 27.691 -1378.095733 -1385.805308 -1393.509236 -1283.823173 10679 gdb_10680 NC(=O)C1(CO1)C=O 2.66561 2.343430 1.358490 2.3684 55.97 -0.2600 -0.0594 0.2006 851.5920 0.093947 -435.752053 -435.744472 -435.743527 -435.784193 27.307 -1308.985029 -1315.781579 -1322.892511 -1221.632639 10680 gdb_10681 CC(C)C1(CC1)C#C 2.30279 1.869120 1.486330 0.6781 80.86 -0.2402 0.0549 0.2951 1004.9679 0.174743 -311.833819 -311.824636 -311.823692 -311.866902 35.005 -1917.897800 -1929.911460 -1941.173991 -1785.414962 10681 gdb_10682 CC(C)C1(CC1)C#N 2.34171 1.869630 1.503270 4.0484 75.48 -0.2834 0.0362 0.3196 980.4090 0.164460 -327.942798 -327.933931 -327.932986 -327.975846 32.871 -1837.678932 -1849.001704 -1859.670612 -1711.551505 10682 gdb_10683 CC(C)C1(CN1)C#C 2.74520 1.804810 1.329850 2.0110 77.33 -0.2424 0.0430 0.2854 1004.2524 0.163585 -327.868229 -327.859264 -327.858320 -327.901272 33.968 -1790.886213 -1802.147490 -1812.817025 -1664.755649 10683 gdb_10684 CC(C)C1(CN1)C#N 2.74993 1.832580 1.336650 5.0145 71.95 -0.2705 0.0235 0.2940 979.1211 0.153223 -343.975819 -343.967155 -343.966211 -344.008876 31.919 -1709.795735 -1720.356712 -1730.433251 -1590.051330 10684 gdb_10685 CC(C)C1(CO1)C#C 2.83433 1.826220 1.339190 1.6644 73.67 -0.2606 0.0267 0.2873 982.4492 0.150813 -347.752626 -347.743748 -347.742804 -347.785664 33.202 -1730.615229 -1741.042546 -1751.119085 -1611.219091 10685 gdb_10686 CC(C)C1(CO1)C#N 2.83520 1.850020 1.348000 3.8706 68.46 -0.2973 0.0052 0.3025 957.8777 0.140529 -363.858140 -363.849599 -363.848655 -363.891067 31.133 -1648.222042 -1657.971649 -1667.455193 -1535.133625 10686 gdb_10687 CC(N)C1(CN1)C#N 2.82161 1.888900 1.340650 5.5392 68.65 -0.2641 0.0261 0.2902 946.9437 0.142793 -360.024718 -360.016241 -360.015296 -360.057380 31.284 -1591.876126 -1601.665267 -1611.148183 -1478.261229 10687 gdb_10688 CC(N)C1(CO1)C#N 2.86526 1.917660 1.346560 3.7971 65.12 -0.2576 0.0039 0.2615 928.8814 0.129713 -379.904434 -379.896040 -379.895096 -379.937074 30.658 -1528.667772 -1537.620443 -1546.510991 -1421.776634 10688 gdb_10689 CC(O)C1(CC1)C#C 2.33095 1.935680 1.501230 1.3206 73.95 -0.2500 0.0421 0.2921 957.6639 0.151173 -347.760302 -347.751349 -347.750405 -347.793329 33.751 -1735.431988 -1745.812242 -1755.888781 -1616.028948 10689 gdb_10690 CC(O)C1(CC1)C#N 2.37712 1.923950 1.512890 3.2556 68.59 -0.2798 0.0247 0.3046 935.7366 0.140938 -363.868076 -363.859449 -363.858505 -363.901079 31.608 -1654.456971 -1664.152613 -1673.636156 -1541.416245 10690 gdb_10691 CC(O)C1(CN1)C#C 2.83532 1.903940 1.332800 2.7014 70.43 -0.2405 0.0391 0.2796 950.2089 0.140025 -363.798313 -363.789515 -363.788571 -363.831183 32.780 -1610.680061 -1620.268399 -1629.751942 -1497.555876 10691 gdb_10692 CC(O)C1(CN1)C#N 2.38757 1.965350 1.517810 4.0336 65.10 -0.2777 0.0149 0.2926 914.0241 0.129549 -379.904114 -379.895642 -379.894698 -379.937079 30.687 -1528.466969 -1537.370695 -1546.261242 -1421.779772 10692 gdb_10693 CC(O)C1(CO1)C#C 2.90166 1.913320 1.339770 1.2576 66.69 -0.2627 0.0164 0.2791 931.2122 0.127583 -383.682115 -383.673657 -383.672713 -383.714692 31.653 -1550.035709 -1558.948847 -1567.839394 -1443.465228 10693 gdb_10694 CC(O)C1(CO1)C#N 2.90250 1.927810 1.351170 2.5612 61.62 -0.2900 -0.0049 0.2851 907.7086 0.117070 -399.786396 -399.778215 -399.777271 -399.818886 29.745 -1466.868803 -1475.066581 -1483.364133 -1366.621103 10694 gdb_10695 CN(C)C1(CC1)C#N 2.39603 1.998580 1.564860 3.5202 72.78 -0.2367 0.0314 0.2680 933.3600 0.152934 -343.973198 -343.964543 -343.963599 -344.005913 31.868 -1708.151034 -1718.717658 -1728.794198 -1588.192021 10695 gdb_10696 CC(C)C1(CC1)C=O 2.77449 1.561790 1.420190 2.8065 75.25 -0.2459 -0.0210 0.2249 1026.6079 0.175027 -349.013648 -349.004539 -349.003595 -349.047062 33.637 -1894.066263 -1906.125731 -1917.388262 -1761.535107 10696 gdb_10697 CC(C)C1(CN1)C=O 2.44175 1.955790 1.383970 2.9488 71.64 -0.2460 -0.0228 0.2232 981.4509 0.163988 -365.052393 -365.043584 -365.042639 -365.085441 32.622 -1769.774928 -1781.133468 -1791.802376 -1643.391478 10697 gdb_10698 CC(C)C1(CO1)C=O 2.51020 1.958550 1.391250 2.1400 68.25 -0.2564 -0.0362 0.2202 962.9929 0.151094 -384.934697 -384.925944 -384.924999 -384.967832 31.908 -1708.190567 -1718.695695 -1728.771607 -1588.599274 10698 gdb_10699 CC(O)C1(CC1)C=O 2.48165 1.937470 1.544610 3.1497 68.66 -0.2561 -0.0291 0.2270 929.3235 0.152100 -384.944222 -384.935707 -384.934763 -384.976802 31.878 -1714.167590 -1724.822066 -1734.898605 -1594.228030 10699 gdb_10700 CC(O)C1(CN1)C=O 2.55225 2.077070 1.370690 2.6488 65.00 -0.2474 -0.0250 0.2224 928.5134 0.140476 -400.981988 -400.973376 -400.972432 -401.014849 31.414 -1589.261924 -1598.966351 -1608.449894 -1475.876068 10700 gdb_10701 CC(O)C1(CO1)C=O 2.60670 2.051650 1.376840 1.6090 61.22 -0.2612 -0.0436 0.2176 913.7533 0.127694 -420.862608 -420.854197 -420.853252 -420.895400 30.528 -1526.620838 -1535.562841 -1544.452761 -1419.929248 10701 gdb_10702 CN(C)C1(CC1)C=O 2.39831 2.029460 1.585420 2.3250 72.71 -0.2060 -0.0174 0.1887 935.3129 0.163422 -365.046096 -365.037233 -365.036289 -365.078906 32.712 -1765.823504 -1777.148159 -1787.817694 -1639.290706 10702 gdb_10703 CC(=O)C1(CC1)CO 2.40286 2.096130 1.338270 2.1609 68.26 -0.2427 -0.0114 0.2312 963.5241 0.152159 -384.947342 -384.938645 -384.937700 -384.980491 32.164 -1716.125418 -1726.665687 -1736.741599 -1596.542911 10703 gdb_10704 CC(=O)C1(CO)CN1 2.42105 2.119800 1.389420 1.7717 64.74 -0.2566 -0.0250 0.2316 933.0787 0.141273 -400.991468 -400.982971 -400.982027 -401.024513 30.944 -1595.210709 -1604.987299 -1614.470843 -1481.940315 10704 gdb_10705 CC(=O)C1(CO)CO1 2.55959 1.935070 1.448520 3.0922 60.83 -0.2496 -0.0262 0.2233 921.3400 0.127594 -420.866487 -420.857760 -420.856816 -420.900225 30.713 -1529.054945 -1537.798656 -1546.689203 -1422.956979 10705 gdb_10706 CCC1(CC1)C(=O)C 2.38561 1.966380 1.337970 2.7366 75.32 -0.2397 -0.0083 0.2314 1018.7465 0.175167 -349.022759 -349.013627 -349.012683 -349.056446 33.733 -1899.783498 -1911.828533 -1923.091064 -1767.423652 10706 gdb_10707 CCC1(CC1)C(=O)N 2.47420 2.027850 1.343490 3.3860 71.70 -0.2431 0.0317 0.2748 984.1510 0.164935 -365.094746 -365.085834 -365.084890 -365.128074 33.324 -1796.351817 -1807.645724 -1818.315259 -1670.144069 10707 gdb_10708 CCC1(CN1)C(C)=O 2.47228 1.975430 1.370980 2.4939 71.57 -0.2360 -0.0128 0.2232 991.0900 0.163687 -365.064381 -365.055257 -365.054312 -365.098289 32.957 -1777.297506 -1788.458381 -1799.127289 -1651.453713 10708 gdb_10709 CCC1(CN1)C(N)=O 2.45344 2.046840 1.420490 2.8384 67.89 -0.2364 0.0282 0.2646 951.1726 0.153961 -381.139892 -381.131245 -381.130301 -381.173008 32.098 -1676.077167 -1686.648183 -1696.724723 -1556.113761 10709 gdb_10710 CCC1(CO1)C(C)=O 2.48618 1.982390 1.405100 1.6875 67.93 -0.2457 -0.0235 0.2222 968.2949 0.150722 -384.946701 -384.937614 -384.936669 -384.980694 32.308 -1715.723185 -1726.018725 -1736.094637 -1596.670295 10710 gdb_10711 CCC1(CO1)C(N)=O 2.48248 2.052540 1.446620 2.0971 64.18 -0.2459 0.0169 0.2627 930.3439 0.140958 -401.021636 -401.012991 -401.012047 -401.054905 31.542 -1614.141401 -1623.825120 -1633.308663 -1501.011568 10711 gdb_10712 C[NH2+]C1(CC1)C([O-])=O 2.64794 2.030110 1.388270 5.2213 64.21 -0.2436 0.0206 0.2642 930.4790 0.142231 -401.016356 -401.008199 -401.007254 -401.049076 30.113 -1610.828153 -1620.818096 -1630.301012 -1497.353818 10712 gdb_10713 CC(=O)C1(CC1)OC 2.54361 2.081360 1.388530 2.3408 68.76 -0.2359 -0.0129 0.2230 952.9332 0.150762 -384.938132 -384.929123 -384.928179 -384.971807 32.355 -1710.346061 -1720.690546 -1730.767086 -1591.093623 10713 gdb_10714 COC1(CC1)C(=O)N 2.61569 2.129280 1.421030 2.8396 64.91 -0.2380 0.0284 0.2663 915.7846 0.141196 -401.012143 -401.003659 -401.002714 -401.044836 31.498 -1608.184458 -1617.969206 -1627.452122 -1494.693180 10714 gdb_10715 C1CC1(CO)C(=O)N 2.55029 2.156490 1.347360 4.6717 64.62 -0.2496 0.0165 0.2661 928.1670 0.141766 -401.019714 -401.011076 -401.010131 -401.053123 31.584 -1612.935328 -1622.623440 -1632.106356 -1499.893347 10715 gdb_10716 NC(=O)C1(CO)CN1 2.58007 2.179360 1.362420 1.7009 61.20 -0.2495 0.0135 0.2630 902.8706 0.131676 -417.065275 -417.057281 -417.056337 -417.097728 29.844 -1492.921095 -1502.124142 -1511.014689 -1385.656589 10716 gdb_10717 NC(=O)C1(CO)CO1 2.65570 2.163610 1.368570 2.6404 57.48 -0.2455 0.0081 0.2535 886.9490 0.118488 -436.940248 -436.932282 -436.931338 -436.972746 29.340 -1426.736465 -1435.068530 -1443.366081 -1326.237761 10717 gdb_10718 [NH3+]CC1(CC1)C([O-])=O 2.53918 2.188510 1.359490 6.1164 64.49 -0.2502 0.0287 0.2789 923.1943 0.143464 -401.025499 -401.017714 -401.016770 -401.057573 29.475 -1616.565468 -1626.788845 -1636.272388 -1502.685762 10718 gdb_10719 [NH3+]CC1(CN1)C([O-])=O 2.55669 2.213880 1.370530 7.1217 61.09 -0.2478 0.0191 0.2669 903.2446 0.131892 -417.059326 -417.051637 -417.050693 -417.091370 28.739 -1489.188044 -1498.582481 -1507.473028 -1381.666886 10719 gdb_10720 [NH3+]CC1(CO1)C([O-])=O 2.60495 2.240710 1.388180 5.9502 57.37 -0.2529 0.0041 0.2570 881.1365 0.119138 -436.942907 -436.935289 -436.934344 -436.975053 27.945 -1428.405012 -1436.955449 -1445.252373 -1327.685425 10720 gdb_10721 CC(C)C1(CC1)CO 2.38723 1.688180 1.378270 1.2830 77.78 -0.2614 0.0742 0.3355 1065.3301 0.198783 -350.191466 -350.181844 -350.180900 -350.225415 36.152 -2005.306038 -2018.820700 -2031.269223 -1859.739638 10721 gdb_10722 CC(C)C1(CO)CN1 3.19866 1.495110 1.255970 3.0043 73.76 -0.2428 0.0609 0.3037 1070.2851 0.188421 -366.238501 -366.229444 -366.228500 -366.271707 34.456 -1886.216753 -1899.196777 -1911.052304 -1746.561487 10722 gdb_10723 CC(C)C1(CO)CO1 3.27898 1.513040 1.274100 1.9715 70.11 -0.2598 0.0803 0.3401 1047.4446 0.175519 -386.122311 -386.113276 -386.112332 -386.155634 33.898 -1825.577421 -1837.682697 -1848.945228 -1692.733138 10723 gdb_10724 CC(O)C1(CO)CC1 2.42009 1.810460 1.341520 1.5201 70.43 -0.2591 0.0669 0.3260 1015.9340 0.175484 -386.121876 -386.112578 -386.111634 -386.155698 34.806 -1825.304454 -1837.244696 -1848.507227 -1692.773298 10724 gdb_10725 CC(O)C1(CO)CN1 2.55249 1.708450 1.388800 3.0327 66.84 -0.2473 0.0632 0.3105 996.4561 0.164757 -402.163570 -402.154560 -402.153616 -402.196966 33.565 -1702.863643 -1714.095427 -1724.764962 -1576.442543 10725 gdb_10726 CC(O)C1(CO)CO1 3.31399 1.612660 1.248320 0.6060 63.13 -0.2648 0.0690 0.3338 996.7652 0.152328 -422.050940 -422.042303 -422.041359 -422.083855 32.401 -1644.458243 -1655.035535 -1665.112074 -1524.472875 10726 gdb_10727 CCC1(CC1)C(C)C 2.63860 1.462100 1.326940 0.1594 84.62 -0.2610 0.0855 0.3465 1144.8625 0.222002 -314.269834 -314.259812 -314.258868 -314.305713 37.561 -2190.815897 -2205.857287 -2219.491803 -2033.345651 10727 gdb_10728 CCC1(CC1)C(C)O 2.40567 1.770950 1.319270 1.4305 77.50 -0.2620 0.0704 0.3325 1068.7747 0.198730 -350.197942 -350.188377 -350.187433 -350.231797 36.231 -2009.369787 -2022.920216 -2035.368740 -1863.744401 10728 gdb_10729 CCC1(CN1)C(C)O 2.75301 1.502450 1.339450 2.2500 74.00 -0.2379 0.0739 0.3119 1075.3414 0.187503 -366.238549 -366.228994 -366.228049 -366.272572 35.429 -1886.246873 -1898.914398 -1910.769298 -1747.104283 10729 gdb_10730 CCC1(CO1)C(C)C 2.78000 1.474310 1.349460 1.6884 77.41 -0.2571 0.0846 0.3417 1101.2700 0.198166 -350.198522 -350.188821 -350.187877 -350.232806 35.897 -2009.733742 -2023.198830 -2035.647354 -1864.377557 10730 gdb_10731 CCC1(CO1)C(C)O 2.83508 1.506570 1.349270 1.4551 70.32 -0.2527 0.0708 0.3236 1054.8795 0.174744 -386.123158 -386.113706 -386.112761 -386.157187 34.679 -1826.108921 -1837.952526 -1849.214430 -1693.707659 10731 gdb_10732 CC(C)C1(CC1)OC 2.94902 1.640680 1.280010 0.8609 77.85 -0.2291 0.0839 0.3130 1077.3045 0.197901 -350.182074 -350.172437 -350.171493 -350.216218 36.053 -1999.412474 -2012.917723 -2025.366246 -1853.968438 10732 gdb_10733 COC1(CC1)C(C)O 2.57925 1.824890 1.382830 0.4245 70.78 -0.2421 0.0704 0.3125 1003.2558 0.174441 -386.113725 -386.104285 -386.103341 -386.147431 34.882 -1820.189628 -1832.040763 -1843.303295 -1687.585682 10733 gdb_10734 CC(C)(C#C)C1CC1 2.88476 1.612300 1.381300 0.5832 80.29 -0.2555 0.0616 0.3170 1023.9549 0.174629 -311.825712 -311.816495 -311.815551 -311.859115 35.132 -1912.810584 -1924.802909 -1936.065440 -1780.528550 10734 gdb_10735 CC(C)(C#C)C1CO1 2.48265 1.901970 1.544700 1.7947 72.91 -0.2569 0.0529 0.3098 942.9924 0.150583 -347.750596 -347.741627 -347.740682 -347.783579 33.364 -1729.341385 -1739.711599 -1749.787511 -1609.910735 10735 gdb_10736 CC(C)(C#C)N1CC1 2.44749 1.981230 1.614340 0.6887 77.25 -0.2359 0.0458 0.2817 936.9569 0.162630 -327.865186 -327.856178 -327.855234 -327.897975 34.203 -1788.976703 -1800.210997 -1810.880532 -1662.686752 10736 gdb_10737 CC(C)(C#N)C1CC1 2.89479 1.627890 1.394910 3.9979 74.99 -0.2972 0.0435 0.3407 998.0993 0.164430 -327.935289 -327.926417 -327.925473 -327.968515 33.032 -1832.966967 -1844.286602 -1854.956137 -1706.951237 10737 gdb_10738 CC(C)(C#N)C1CN1 2.49328 1.903950 1.571140 3.3287 71.16 -0.2553 0.0272 0.2826 931.6938 0.153140 -343.978179 -343.969439 -343.968494 -344.011034 32.066 -1711.276656 -1721.789942 -1731.865854 -1591.405495 10738 gdb_10739 CC(C)(C#N)C1CO1 2.52594 1.913140 1.569310 4.2259 67.75 -0.2803 0.0338 0.3141 916.9467 0.140321 -363.858962 -363.850318 -363.849373 -363.891834 31.305 -1648.737854 -1658.422828 -1667.905744 -1535.614924 10739 gdb_10740 CC(C)(C#N)N1CC1 2.48276 1.993580 1.640740 2.6870 72.08 -0.2552 0.0284 0.2835 911.4720 0.152330 -343.973739 -343.965034 -343.964090 -344.006384 32.212 -1708.490516 -1719.025765 -1729.102305 -1588.487578 10740 gdb_10741 CC(N)(C#N)C1CC1 2.94731 1.658180 1.406120 4.5297 71.61 -0.2643 0.0309 0.2952 972.1078 0.153337 -343.978596 -343.969894 -343.968950 -344.011443 32.662 -1711.538328 -1722.075459 -1732.151998 -1591.662146 10741 gdb_10742 CC(N)(C#N)C1CN1 2.52794 1.930060 1.575600 2.4886 68.01 -0.2579 0.0202 0.2781 907.9181 0.142315 -360.022822 -360.014268 -360.013324 -360.055466 31.573 -1590.686369 -1600.427192 -1609.910735 -1477.060177 10742 gdb_10743 CC(N)(C#N)C1CO1 2.55869 1.939170 1.575290 3.3436 64.49 -0.2758 0.0256 0.3014 893.0991 0.129444 -379.903489 -379.894993 -379.894048 -379.936208 30.849 -1528.074776 -1536.963441 -1545.853361 -1421.233211 10743 gdb_10744 CC(O)(C#C)C1CC1 3.03780 1.657840 1.402070 1.1045 73.45 -0.2637 0.0352 0.2989 975.3184 0.150923 -347.755019 -347.746074 -347.745130 -347.787954 33.905 -1732.116858 -1742.502132 -1752.578671 -1612.656087 10744 gdb_10745 CC(O)(C#C)C1CN1 3.12486 1.675240 1.424230 2.4789 69.91 -0.2405 0.0278 0.2683 946.6280 0.139683 -363.795883 -363.786974 -363.786030 -363.828892 32.982 -1609.155214 -1618.673898 -1628.157442 -1496.118253 10745 gdb_10746 CC(O)(C#C)C1CO1 2.53458 1.939420 1.546790 1.6770 65.83 -0.2602 0.0290 0.2892 902.6967 0.126851 -383.675448 -383.666711 -383.665767 -383.708315 32.173 -1545.852106 -1554.590169 -1563.480717 -1439.463603 10746 gdb_10747 CC(O)(C#N)C1CC1 3.05786 1.664390 1.411350 3.1510 68.33 -0.2990 0.0160 0.3150 951.9988 0.140504 -363.862205 -363.853582 -363.852638 -363.895024 31.901 -1650.772866 -1660.471018 -1669.954561 -1537.616678 10747 gdb_10748 CC(O)(C#N)C1CN1 3.16177 1.676440 1.432690 4.1863 64.85 -0.2558 0.0092 0.2650 924.1071 0.129425 -379.901616 -379.893142 -379.892198 -379.934312 30.876 -1526.899452 -1535.801922 -1544.692470 -1420.043454 10748 gdb_10749 CC(O)(C#N)C1CO1 2.57779 1.956180 1.573300 3.4158 60.88 -0.2849 0.0094 0.2943 876.1090 0.116496 -399.781626 -399.773239 -399.772294 -399.814320 30.138 -1463.875586 -1471.944096 -1480.241020 -1363.755897 10749 gdb_10750 CC(C)(C=O)C1CC1 3.14480 1.476170 1.359660 2.6352 75.03 -0.2422 -0.0169 0.2252 1031.5601 0.174707 -349.005947 -348.996734 -348.995789 -349.039874 33.876 -1889.233816 -1901.228023 -1912.489927 -1757.024572 10750 gdb_10751 CC(C)(C=O)C1CO1 2.70695 1.736810 1.501290 2.2149 67.55 -0.2475 -0.0259 0.2216 947.7809 0.150399 -384.929651 -384.920570 -384.919625 -384.963531 32.300 -1705.024157 -1715.323462 -1725.399374 -1585.900358 10751 gdb_10752 CC(C)(C=O)N1CC1 2.50260 1.981270 1.637910 1.6656 72.19 -0.2177 -0.0261 0.1916 923.2488 0.162647 -365.040025 -365.031067 -365.030122 -365.073113 33.043 -1762.013897 -1773.278938 -1783.947846 -1635.655547 10752 gdb_10753 CC(O)(C=O)C1CC1 2.80108 1.709300 1.443910 1.3771 68.00 -0.2467 -0.0315 0.2152 960.2911 0.150788 -384.934519 -384.925574 -384.924630 -384.968117 32.708 -1708.078870 -1718.463517 -1728.540056 -1588.778114 10753 gdb_10754 CC(O)(C=O)C1CN1 2.89623 1.689670 1.462710 2.3861 64.48 -0.2494 -0.0430 0.2063 936.4683 0.139534 -400.972731 -400.963867 -400.962923 -401.006284 31.798 -1583.453073 -1592.999367 -1602.482911 -1470.501453 10754 gdb_10755 CC(O)(C=O)C1CO1 3.00780 1.707150 1.458270 3.8882 60.83 -0.2522 -0.0299 0.2223 917.6512 0.126521 -420.853956 -420.845090 -420.844146 -420.887693 31.218 -1521.191630 -1529.848117 -1538.738664 -1415.093036 10755 gdb_10756 CC(C)(CO)C1CC1 3.35227 1.361850 1.265450 1.3477 77.59 -0.2629 0.0741 0.3370 1098.8445 0.198478 -350.191069 -350.181388 -350.180444 -350.224931 36.447 -2005.056917 -2018.534556 -2030.983079 -1859.435924 10756 gdb_10757 CC(C)(CO)C1CO1 3.40702 1.400920 1.298730 0.9430 70.55 -0.2636 0.0701 0.3337 1045.1355 0.174732 -386.115697 -386.106306 -386.105362 -386.149222 34.613 -1821.427076 -1833.308959 -1844.571491 -1688.709550 10757 gdb_10758 CC(C)(CO)N1CC1 3.38012 1.426320 1.321640 1.0815 74.44 -0.2276 0.0677 0.2953 1051.5050 0.186510 -366.226904 -366.217401 -366.216457 -366.260705 35.591 -1878.939531 -1891.639686 -1903.495213 -1739.657633 10758 gdb_10759 CC(O)(CO)C1CC1 3.59465 1.351910 1.279140 2.4770 70.32 -0.2550 0.0664 0.3214 1058.5483 0.175486 -386.124409 -386.115242 -386.114298 -386.157769 34.803 -1826.893935 -1838.916380 -1850.178911 -1694.072870 10759 gdb_10760 CC(O)(CO)C1CN1 3.58053 1.451820 1.324770 2.5114 67.04 -0.2368 0.0554 0.2921 1008.0842 0.164392 -402.167829 -402.158825 -402.157880 -402.200869 33.723 -1705.536204 -1716.771753 -1727.440661 -1578.891710 10760 gdb_10761 CC(O)(CO)C1CO1 3.64001 1.454700 1.331480 2.3298 63.35 -0.2571 0.0731 0.3302 988.1969 0.152061 -422.051917 -422.043324 -422.042380 -422.084603 32.292 -1645.071319 -1655.676221 -1665.752761 -1524.942251 10761 gdb_10762 CCC(C)(C)C1CC1 3.26976 1.333300 1.239810 0.0982 84.67 -0.2697 0.0800 0.3497 1162.4258 0.221935 -314.267175 -314.257260 -314.256316 -314.301557 37.682 -2189.147350 -2204.255884 -2217.890400 -2030.737723 10762 gdb_10763 CCC(C)(C)C1CO1 3.27635 1.383490 1.273890 1.6293 77.63 -0.2607 0.0782 0.3388 1106.3560 0.198227 -350.191924 -350.182334 -350.181390 -350.225751 35.842 -2005.593438 -2019.128179 -2031.576703 -1859.950481 10763 gdb_10764 CCC(C)(O)C1CC1 3.52719 1.325710 1.260720 1.3754 77.75 -0.2564 0.0729 0.3293 1119.1490 0.198245 -350.197275 -350.187589 -350.186645 -350.231282 36.575 -2008.951238 -2022.425739 -2034.874263 -1863.421233 10764 gdb_10765 CCC(C)(O)C1CN1 3.47308 1.414030 1.292650 2.8369 74.16 -0.2342 0.0593 0.2935 1073.2247 0.187117 -366.242115 -366.232523 -366.231579 -366.275966 35.607 -1888.484570 -1901.128877 -1912.984404 -1749.234048 10765 gdb_10766 CCC(C)(O)C1CO1 3.53545 1.431400 1.304670 1.5179 70.62 -0.2612 0.0812 0.3424 1049.4484 0.174758 -386.126993 -386.117797 -386.116853 -386.160374 34.325 -1828.515418 -1840.519665 -1851.782197 -1695.707531 10766 gdb_10767 CC(C)(C1CC1)OC 3.36094 1.413880 1.316500 1.0249 78.18 -0.2447 0.0819 0.3266 1088.9773 0.197657 -350.184708 -350.174949 -350.174005 -350.219088 36.273 -2001.065333 -2014.494025 -2026.942549 -1855.769389 10767 gdb_10768 COC(C)(C)C1CN1 2.81817 1.627160 1.484200 2.6495 74.42 -0.2341 0.0770 0.3110 1011.6347 0.187005 -366.230217 -366.220706 -366.219762 -366.264174 35.040 -1881.018468 -1893.713603 -1905.569130 -1741.834462 10768 gdb_10769 COC(C)(C)C1CO1 2.86215 1.621930 1.478240 2.1894 71.04 -0.2520 0.0785 0.3305 999.3565 0.173995 -386.109050 -386.099625 -386.098681 -386.142884 34.354 -1817.256024 -1829.116571 -1840.379103 -1684.732398 10769 gdb_10770 CC1C(C)C(=O)C1C 2.55779 1.987730 1.341630 2.7454 74.93 -0.2319 -0.0113 0.2205 1004.5983 0.175141 -349.026836 -349.017643 -349.016698 -349.060385 33.564 -1902.341852 -1914.348609 -1925.610513 -1769.895410 10770 gdb_10771 CC1C(C)C(=O)C1O 2.74037 1.976620 1.418820 2.2959 67.63 -0.2465 -0.0233 0.2232 936.5481 0.151825 -384.950640 -384.941754 -384.940810 -384.983764 32.187 -1718.194943 -1728.616613 -1738.693152 -1598.596748 10771 gdb_10772 CC1C(C)C(=O)N1C 2.45181 2.164130 1.279410 3.6756 73.33 -0.2367 0.0403 0.2770 1002.7795 0.164423 -365.098380 -365.089244 -365.088300 -365.132025 32.410 -1798.632184 -1809.785529 -1820.455065 -1672.623357 10772 gdb_10773 CC1C(O)C(=O)C1O 2.89550 1.993970 1.495790 1.0931 60.52 -0.2578 -0.0365 0.2213 870.1778 0.128507 -420.873592 -420.865094 -420.864149 -420.906263 30.717 -1533.513397 -1542.400807 -1551.290727 -1426.745878 10773 gdb_10774 CC1C(O)C(=O)N1C 2.53698 2.200660 1.320890 2.7848 66.15 -0.2451 0.0243 0.2694 944.7902 0.140712 -401.020452 -401.011437 -401.010493 -401.054121 31.252 -1613.398430 -1622.849971 -1632.333514 -1500.519601 10774 gdb_10775 CC1C(O)C(C)C1=O 2.61818 2.060820 1.375320 3.3394 68.34 -0.2343 -0.0142 0.2201 952.5417 0.151616 -384.952738 -384.943815 -384.942870 -384.986065 32.257 -1719.511457 -1729.909909 -1739.985821 -1600.040646 10775 gdb_10776 CC1C(O)C(O)C1=O 2.82423 2.063460 1.460080 1.6674 60.86 -0.2531 -0.0323 0.2208 882.6342 0.128678 -420.877629 -420.869297 -420.868353 -420.910231 30.317 -1536.046651 -1545.038227 -1553.928775 -1429.235834 10776 gdb_10777 CC1N(C)C(C)C1=O 2.52487 2.075470 1.428490 2.5512 71.84 -0.2128 -0.0205 0.1923 957.3305 0.163078 -365.057996 -365.048877 -365.047933 -365.091336 32.880 -1773.290861 -1784.454873 -1795.124409 -1647.090643 10777 gdb_10778 OC1C(O)C(=O)C1O 2.76815 2.122870 1.520720 1.3847 53.78 -0.2391 -0.0554 0.1836 830.1286 0.104334 -456.787942 -456.779364 -456.778420 -456.821687 29.774 -1343.434018 -1350.493494 -1358.198050 -1250.455382 10778 gdb_10779 CC1C(C)C(C)C1C 2.47935 1.854500 1.402270 0.1352 84.15 -0.2694 0.0700 0.3394 1060.8972 0.222769 -314.273009 -314.263404 -314.262460 -314.306211 36.952 -2192.808238 -2208.111300 -2221.745815 -2033.658150 10779 gdb_10780 CC1C(C)C(O)C1C 2.51210 1.897000 1.432510 1.4889 76.70 -0.2484 0.0578 0.3062 1007.5602 0.199355 -350.200581 -350.191183 -350.190239 -350.233706 35.717 -2011.025783 -2024.681006 -2037.129530 -1864.942315 10780 gdb_10781 CC1C(C)C(O)C1O 2.69165 1.926370 1.509060 1.3103 70.10 -0.2442 0.0509 0.2951 944.6466 0.176048 -386.130568 -386.121486 -386.120542 -386.163616 34.086 -1830.758763 -1842.834546 -1854.097077 -1697.741915 10781 gdb_10782 CC1C(O)C(C)C1O 2.52812 1.957010 1.460480 1.0806 69.35 -0.2526 0.0425 0.2951 955.0850 0.175648 -386.126909 -386.117623 -386.116679 -386.160143 34.611 -1828.462707 -1840.410478 -1851.673010 -1695.562576 10782 gdb_10783 CC1C(O)C(O)C1O 3.02577 1.901420 1.611390 1.1289 63.11 -0.2579 0.0576 0.3155 878.2557 0.153768 -422.062272 -422.054178 -422.053234 -422.094166 31.310 -1651.569175 -1662.487204 -1672.563744 -1530.943120 10783 gdb_10784 OC1C(O)C(O)C1O 2.46742 2.467290 1.661400 0.9866 55.27 -0.2715 0.0377 0.3092 811.2825 0.131624 -457.994151 -457.987127 -457.986182 -458.025407 27.943 -1472.489402 -1482.301132 -1491.191052 -1364.577934 10784 gdb_10785 [NH2+]=C1O[CH-]C(=O)C=C1 5.74998 1.568660 1.233670 7.5515 70.68 -0.1784 -0.0673 0.1111 902.9711 0.096036 -398.608669 -398.601876 -398.600932 -398.639405 26.008 -1355.686131 -1362.977786 -1370.089345 -1267.708742 10785 gdb_10786 C1CC(=O)C=CC1=O 4.76246 1.588510 1.229760 0.0809 65.88 -0.2581 -0.0958 0.1622 914.1856 0.107986 -382.594929 -382.588144 -382.587200 -382.626251 25.167 -1495.668329 -1503.854184 -1511.558739 -1401.681286 10786 gdb_10787 N=C1CCC(=O)CO1 4.70644 1.589260 1.260850 0.6759 62.72 -0.2527 -0.0342 0.2186 918.8046 0.119665 -399.833762 -399.826693 -399.825749 -399.865534 26.219 -1496.591395 -1505.486962 -1513.784514 -1395.893143 10787 gdb_10788 N=C1CNC(=O)CO1 4.87188 1.623060 1.284560 1.6989 59.78 -0.2539 0.0086 0.2625 892.4977 0.109157 -415.899815 -415.892838 -415.891894 -415.931386 25.539 -1389.436075 -1397.500194 -1405.204749 -1294.989068 10788 gdb_10789 N=C1COC(=N)CO1 4.86669 1.663590 1.280150 0.0009 61.35 -0.2706 -0.0063 0.2643 894.0696 0.108488 -415.865893 -415.858722 -415.857778 -415.898429 25.358 -1368.149715 -1376.092096 -1383.796652 -1274.308254 10789 gdb_10790 N=C1COC(=O)CN1 4.89280 1.621950 1.287120 3.8376 59.89 -0.2432 -0.0005 0.2428 892.3801 0.108862 -415.895981 -415.888909 -415.887965 -415.927636 25.802 -1387.030206 -1395.034711 -1402.739266 -1292.635910 10790 gdb_10791 N=C1COC(=O)CO1 4.89137 1.669350 1.328940 2.6499 56.09 -0.2742 -0.0133 0.2610 860.6129 0.096639 -435.771117 -435.764451 -435.763506 -435.802335 24.235 -1320.947861 -1328.318581 -1335.429513 -1233.016907 10791 gdb_10792 N=C1OCC(=O)CO1 5.17616 1.644710 1.308990 1.7445 56.02 -0.2576 -0.0491 0.2085 864.6132 0.095775 -435.755845 -435.749073 -435.748129 -435.787381 24.545 -1311.364543 -1318.668748 -1325.780307 -1223.633137 10792 gdb_10793 C1CC(=O)CCC1=O 4.13764 1.592210 1.247660 0.0007 64.70 -0.2504 -0.0345 0.2159 940.9640 0.131106 -383.795287 -383.787978 -383.787034 -383.827385 26.991 -1621.052157 -1630.686303 -1639.576851 -1514.181100 10793 gdb_10794 C1CC(=O)NCC1=O 4.67508 1.551070 1.222250 1.1314 61.56 -0.2492 -0.0319 0.2173 931.8585 0.120163 -399.863324 -399.856147 -399.855203 -399.895338 26.410 -1515.141816 -1523.969612 -1532.267164 -1414.595421 10794 gdb_10795 C1CC(=O)OCC1=O 4.75128 1.585410 1.258200 2.0589 57.65 -0.2631 -0.0404 0.2227 901.3196 0.107362 -419.734106 -419.727153 -419.726209 -419.765828 25.354 -1446.327296 -1454.407102 -1462.111658 -1352.335233 10795 gdb_10796 C1C(=O)NCC(=O)N1 4.91403 1.571990 1.221510 0.7881 58.89 -0.2499 0.0141 0.2640 913.8824 0.109682 -415.930102 -415.922965 -415.922021 -415.962164 25.680 -1408.441440 -1416.405157 -1424.109713 -1314.302540 10796 gdb_10797 C1C(=O)CNC(=O)N1 4.96959 1.584760 1.247030 1.0247 58.02 -0.2470 -0.0351 0.2119 900.8022 0.109304 -415.920465 -415.913470 -415.912525 -415.952118 25.687 -1402.394136 -1410.446959 -1418.150887 -1307.998585 10797 gdb_10798 C1C(=O)COC(=O)N1 5.08041 1.612680 1.273570 2.5961 54.55 -0.2621 -0.0457 0.2164 875.0924 0.096543 -435.791971 -435.785149 -435.784205 -435.823577 24.574 -1334.033933 -1341.306763 -1348.418322 -1246.346453 10798 gdb_10799 C1C(=O)OCC(=O)N1 4.96625 1.612620 1.268340 2.5666 54.89 -0.2638 -0.0064 0.2574 879.4385 0.096820 -435.799938 -435.793039 -435.792095 -435.831605 24.662 -1339.033297 -1346.257809 -1353.369368 -1251.384095 10799 gdb_10800 C1C(=O)OCC(=O)O1 4.99918 1.656990 1.312930 2.2540 51.11 -0.2894 -0.0204 0.2690 847.2695 0.084261 -455.670184 -455.663593 -455.662649 -455.701448 23.404 -1269.882433 -1276.411664 -1282.930228 -1188.717909 10800 gdb_10801 C1C(=O)COC(=O)O1 5.22506 1.640050 1.302190 2.3749 51.04 -0.2731 -0.0561 0.2170 849.0184 0.083641 -455.661402 -455.654740 -455.653796 -455.692943 23.548 -1264.371649 -1270.856327 -1277.374891 -1183.380945 10801 gdb_10802 CC1=CCC(=N)OC1 4.72595 1.512360 1.200460 3.5102 72.55 -0.2472 0.0118 0.2589 1005.7081 0.142756 -363.887757 -363.879931 -363.878987 -363.920521 28.595 -1666.806976 -1677.005252 -1686.488796 -1553.616275 10802 gdb_10803 CC1=CCC(=O)CC1 4.33687 1.478430 1.179320 2.9530 74.39 -0.2336 -0.0105 0.2231 1032.9140 0.154105 -347.850619 -347.842826 -347.841882 -347.882829 29.382 -1792.106718 -1803.214882 -1813.291422 -1672.191003 10803 gdb_10804 CC1=CCC(=O)NC1 4.82890 1.467050 1.148910 3.9593 71.54 -0.2369 0.0174 0.2543 1025.0809 0.143385 -363.919572 -363.911752 -363.910808 -363.952127 28.711 -1686.771175 -1696.973216 -1706.456760 -1573.449325 10804 gdb_10805 CC1=CCC(=O)OC1 4.88245 1.496570 1.170220 4.5181 67.80 -0.2555 0.0083 0.2638 998.3994 0.130348 -383.790371 -383.782539 -383.781594 -383.824766 27.745 -1617.967323 -1627.273282 -1636.163202 -1512.537653 10805 gdb_10806 CC1=CNC(=O)CC1 4.86867 1.472780 1.172800 3.2985 72.69 -0.2090 0.0008 0.2098 1012.6748 0.143690 -363.924897 -363.917307 -363.916362 -363.956664 28.741 -1690.112660 -1700.459029 -1709.941945 -1576.296333 10806 gdb_10807 CC1=CNC(=O)NC1 5.13883 1.504980 1.182460 3.5039 68.89 -0.2042 0.0175 0.2218 987.1215 0.132313 -379.984371 -379.976516 -379.975572 -380.017127 28.509 -1578.828959 -1588.119857 -1597.010405 -1472.010612 10807 gdb_10808 CC1=CNC(=O)OC1 5.25743 1.529950 1.218210 4.6334 65.10 -0.2198 0.0038 0.2236 956.1229 0.119915 -399.855790 -399.848363 -399.847419 -399.887684 27.063 -1510.414163 -1519.085082 -1527.382634 -1409.792467 10808 gdb_10809 CC1=NCC(=O)CO1 4.95365 1.558070 1.220150 1.9110 62.96 -0.2353 -0.0321 0.2033 952.1371 0.118127 -399.832735 -399.825007 -399.824062 -399.865927 27.200 -1495.946943 -1504.428982 -1512.725906 -1396.139754 10809 gdb_10810 NC1=NCC(=N)OC1 4.84098 1.609150 1.284130 4.3067 65.16 -0.2426 0.0108 0.2533 917.4212 0.121062 -395.999990 -395.992828 -395.991884 -396.031432 27.068 -1440.025851 -1448.862433 -1457.159984 -1338.760331 10810 gdb_10811 C1C(=O)COC(=N1)N 5.01613 1.601640 1.251940 3.1012 59.31 -0.2296 -0.0257 0.2039 906.6794 0.107887 -415.890466 -415.883130 -415.882186 -415.922737 26.751 -1383.569494 -1391.408336 -1399.112892 -1289.561743 10811 gdb_10812 C1C(=O)OCC(=N1)N 4.95753 1.598610 1.269290 4.7743 60.03 -0.2414 0.0054 0.2469 903.3883 0.108766 -415.901652 -415.894590 -415.893646 -415.933128 26.222 -1390.588809 -1398.599589 -1406.304145 -1296.082189 10812 gdb_10813 CC1CCC(=O)C=C1 4.51034 1.471490 1.177430 3.7253 75.27 -0.2349 -0.0471 0.1878 1027.8905 0.154870 -347.851370 -347.843824 -347.842880 -347.883136 28.926 -1792.577977 -1803.841136 -1813.917676 -1672.383649 10813 gdb_10814 CC1CNC(=O)C=C1 4.87811 1.494440 1.190840 4.2592 71.28 -0.2386 -0.0317 0.2069 999.3232 0.144147 -363.915627 -363.908196 -363.907252 -363.947203 28.297 -1684.295652 -1694.741794 -1704.225338 -1570.359470 10814 gdb_10815 CC1COC(=O)C=C1 4.97711 1.525540 1.218220 4.9899 67.62 -0.2622 -0.0461 0.2161 970.2162 0.131475 -383.789518 -383.782269 -383.781324 -383.821021 27.157 -1617.432058 -1627.103854 -1635.993774 -1510.187632 10815 gdb_10816 CC1NCC(=O)C=C1 4.66164 1.520900 1.212470 3.9720 72.39 -0.2262 -0.0485 0.1777 990.1462 0.143356 -363.887402 -363.879980 -363.879036 -363.919019 28.309 -1666.584210 -1677.036000 -1686.519544 -1552.673757 10816 gdb_10817 CC1OCC(=O)C=C1 4.74371 1.554480 1.237350 3.4645 68.62 -0.2344 -0.0567 0.1777 961.9331 0.130496 -383.766683 -383.759332 -383.758388 -383.798334 27.543 -1603.102890 -1612.710680 -1621.601228 -1495.951336 10817 gdb_10818 CN1CCC(=O)C=C1 4.95177 1.496490 1.192720 5.4520 75.03 -0.2090 -0.0256 0.1834 995.7891 0.143798 -363.899792 -363.892270 -363.891326 -363.931566 28.044 -1674.359047 -1684.748086 -1694.231629 -1560.547112 10818 gdb_10819 OC1CCC(=O)C=C1 4.63762 1.484570 1.183690 3.5598 67.76 -0.2402 -0.0529 0.1873 975.1101 0.131162 -383.773041 -383.765688 -383.764744 -383.804680 27.831 -1607.092592 -1616.699127 -1625.589675 -1499.933508 10819 gdb_10820 OC1CNC(=O)C=C1 3.96766 1.705990 1.416090 2.6486 63.68 -0.2488 -0.0444 0.2045 875.2959 0.121032 -399.839284 -399.832205 -399.831261 -399.870583 26.810 -1500.056499 -1508.945792 -1517.243343 -1399.061436 10820 gdb_10821 OC1COC(=N)C=C1 5.02452 1.547570 1.229170 3.1972 66.34 -0.2536 -0.0370 0.2166 935.6733 0.120019 -399.810565 -399.803355 -399.802411 -399.842026 26.981 -1482.035068 -1490.842157 -1499.139709 -1381.141661 10821 gdb_10822 OC1COC(=O)C=C1 5.08077 1.544250 1.229160 4.8041 60.17 -0.2676 -0.0521 0.2155 916.7670 0.107684 -419.709410 -419.702300 -419.701356 -419.740849 26.129 -1430.830334 -1438.811621 -1446.516177 -1336.660686 10822 gdb_10823 CC1CCC(=N)OC1 4.42808 1.477680 1.178700 3.2934 73.22 -0.2532 0.0230 0.2762 1042.3081 0.167251 -365.092711 -365.084902 -365.083958 -365.124786 29.722 -1795.074836 -1807.060885 -1817.730421 -1668.080819 10823 gdb_10824 CC1CCC(=O)CC1 4.03441 1.442450 1.162960 3.0407 74.98 -0.2330 -0.0098 0.2232 1070.2836 0.178250 -349.054685 -349.046724 -349.045780 -349.086888 30.646 -1919.817350 -1932.597198 -1943.859730 -1786.526281 10824 gdb_10825 CC1CCC(=O)CN1 4.14351 1.479110 1.188360 2.6437 71.82 -0.2110 -0.0146 0.1965 1036.5229 0.166873 -365.091446 -365.083563 -365.082619 -365.123626 30.117 -1794.281037 -1806.220651 -1816.890186 -1667.352909 10825 gdb_10826 CC1CCC(=O)CO1 4.34477 1.498680 1.192110 2.9697 68.39 -0.2306 -0.0202 0.2104 1015.7092 0.153885 -384.971179 -384.963394 -384.962450 -385.003293 29.321 -1731.083350 -1742.195907 -1752.272447 -1610.851371 10826 gdb_10827 CC1CCC(=O)NC1 4.47763 1.434760 1.143590 3.9390 71.94 -0.2337 0.0336 0.2673 1056.7934 0.167706 -365.122420 -365.114531 -365.113586 -365.154608 29.943 -1813.717501 -1825.653349 -1836.322257 -1686.794393 10827 gdb_10828 CC1CCC(=O)OC1 4.53298 1.462630 1.164790 4.5842 68.11 -0.2567 0.0140 0.2707 1029.7701 0.154878 -384.993988 -384.986232 -384.985288 -385.026180 28.933 -1745.396203 -1756.526958 -1766.603497 -1625.213169 10828 gdb_10829 CC1CNC(=O)CN1 4.58900 1.474350 1.172520 3.8663 68.44 -0.2145 0.0325 0.2470 1021.0999 0.156350 -381.160015 -381.152220 -381.151276 -381.192108 29.420 -1688.704530 -1699.810184 -1709.886724 -1568.099183 10829 gdb_10830 CC1CNC(=O)CO1 4.70417 1.514110 1.200710 3.7952 65.30 -0.2350 0.0290 0.2640 989.9224 0.143465 -401.040432 -401.032766 -401.031822 -401.072391 28.575 -1625.936060 -1636.234110 -1645.717654 -1511.984191 10830 gdb_10831 CC1CNC(=O)NC1 4.72038 1.471640 1.171950 4.2963 68.35 -0.2342 0.0585 0.2927 1020.9900 0.156589 -381.181698 -381.173780 -381.172836 -381.213898 29.615 -1702.310808 -1713.339278 -1723.415818 -1581.772604 10831 gdb_10832 CC1CNC(=O)OC1 4.80337 1.497950 1.198970 5.3840 64.82 -0.2497 0.0564 0.3060 992.9949 0.144031 -401.055753 -401.048042 -401.047098 -401.087968 28.317 -1635.550125 -1645.819938 -1655.303481 -1521.758898 10832 gdb_10833 CC1COC(=N)CN1 4.57281 1.511680 1.202330 3.0901 69.94 -0.2291 0.0205 0.2496 1009.8008 0.155917 -381.130061 -381.122355 -381.121411 -381.162063 29.134 -1669.908126 -1681.069628 -1691.146168 -1549.245675 10833 gdb_10834 CC1COC(=N)CO1 4.72233 1.545840 1.224430 3.0788 66.66 -0.2541 0.0183 0.2725 981.9621 0.143034 -401.010189 -401.002588 -401.001644 -401.042135 28.311 -1606.958305 -1617.297143 -1626.780687 -1492.998278 10834 gdb_10835 CC1COC(=N)OC1 4.86937 1.520540 1.213330 4.9856 66.58 -0.2427 0.0442 0.2868 989.5754 0.143254 -401.018032 -401.010336 -401.009392 -401.050376 28.187 -1611.879858 -1622.159083 -1631.642627 -1498.169580 10835 gdb_10836 CC1COC(=O)CN1 4.64703 1.501930 1.193810 4.1299 64.67 -0.2276 0.0125 0.2401 994.7511 0.143511 -401.031409 -401.023749 -401.022805 -401.063509 28.376 -1620.274046 -1630.575861 -1640.059405 -1506.410656 10836 gdb_10837 CC1COC(=O)CO1 4.75850 1.542490 1.223000 3.9208 61.54 -0.2530 0.0081 0.2611 963.8380 0.130676 -420.911743 -420.904221 -420.903277 -420.943704 27.488 -1557.453493 -1566.953351 -1575.843899 -1450.240442 10837 gdb_10838 CC1COC(=O)OC1 4.89874 1.520110 1.217890 5.9449 61.43 -0.2778 0.0412 0.3191 969.2532 0.131307 -420.926725 -420.919205 -420.918261 -420.958908 27.085 -1566.854832 -1576.355946 -1585.246494 -1459.781089 10838 gdb_10839 CC1OCC(=O)CO1 4.63991 1.569930 1.232910 2.1722 61.27 -0.2377 -0.0317 0.2060 956.9103 0.129657 -420.893566 -420.885974 -420.885029 -420.925646 27.848 -1546.047262 -1555.503195 -1564.393115 -1438.908885 10839 gdb_10840 CN1CCC(=O)CC1 4.31590 1.495200 1.200050 2.9239 72.47 -0.2242 -0.0122 0.2120 1025.0312 0.166703 -365.086728 -365.078945 -365.078001 -365.118765 29.544 -1791.320449 -1803.322814 -1813.992350 -1664.302588 10840 gdb_10841 OC1CCC(=N)OC1 4.51853 1.494410 1.189360 2.9911 65.91 -0.2574 0.0180 0.2754 987.1504 0.143734 -401.014988 -401.007449 -401.006505 -401.046824 28.516 -1609.969721 -1620.347465 -1629.831008 -1495.940668 10841 gdb_10842 C1CC(=O)CCC1O 4.12485 1.457770 1.170610 3.0273 67.72 -0.2378 -0.0147 0.2230 1015.5699 0.154720 -384.978506 -384.970801 -384.969857 -385.010494 29.449 -1735.681109 -1746.843866 -1756.920406 -1615.370063 10842 gdb_10843 OC1CCC(=O)NC1 4.57424 1.449990 1.152840 3.6400 64.75 -0.2386 0.0288 0.2673 1001.2598 0.144187 -401.045262 -401.037648 -401.036704 -401.077203 28.741 -1628.966928 -1639.297609 -1648.781153 -1515.003764 10843 gdb_10844 OC1CCC(=O)OC1 4.62930 1.478490 1.174300 3.8270 60.92 -0.2623 0.0085 0.2707 974.7775 0.131330 -420.916010 -420.908518 -420.907574 -420.947987 27.732 -1560.131074 -1569.649758 -1578.540305 -1452.928064 10844 gdb_10845 C1C(CNC(=O)N1)O 4.82586 1.488860 1.182430 3.8102 61.16 -0.2385 0.0532 0.2916 965.6100 0.133012 -417.103899 -417.096210 -417.095266 -417.135940 28.471 -1517.158002 -1526.552439 -1535.442987 -1409.634963 10845 gdb_10846 OC1CNC(=O)OC1 4.91773 1.515470 1.210050 4.4922 57.63 -0.2542 0.0469 0.3011 937.8883 0.120544 -436.976984 -436.969554 -436.968610 -437.008932 27.096 -1449.788636 -1458.457045 -1466.754597 -1348.944802 10846 gdb_10847 OC1COC(=N)OC1 4.96667 1.540670 1.225730 4.2241 59.27 -0.2491 0.0372 0.2863 934.4661 0.119655 -436.938365 -436.930899 -436.929955 -436.970538 27.031 -1425.554866 -1434.200685 -1442.498236 -1324.852222 10847 gdb_10848 C1C(COC(=O)O1)O 5.00911 1.538540 1.228270 5.3976 54.28 -0.2832 0.0340 0.3172 915.1103 0.107617 -456.846550 -456.839222 -456.838278 -456.878726 25.965 -1380.211066 -1388.054928 -1395.759484 -1286.247868 10848 gdb_10849 CC1=CCC(O)CC1 4.47939 1.361750 1.098500 1.2660 77.49 -0.2306 0.0311 0.2617 1110.8757 0.177836 -349.031285 -349.023064 -349.022120 -349.063445 31.788 -1905.133639 -1917.750335 -1929.012867 -1771.815587 10849 gdb_10850 CC1=NCC(O)CO1 4.89116 1.466610 1.182200 2.3441 66.07 -0.2416 0.0300 0.2716 1006.9863 0.142545 -401.017444 -401.009452 -401.008508 -401.049659 29.388 -1611.510883 -1621.604365 -1631.087909 -1497.719656 10850 gdb_10851 CC1CC=C(C)CO1 4.60284 1.421480 1.143360 1.1151 78.07 -0.2333 0.0291 0.2624 1098.2106 0.177065 -349.026545 -349.018238 -349.017294 -349.058838 31.598 -1902.159247 -1914.721977 -1925.984508 -1768.924653 10851 gdb_10852 CC1CCC(C)=CC1 4.38454 1.347330 1.089370 0.2280 84.84 -0.2251 0.0364 0.2615 1168.7612 0.201230 -313.106753 -313.098250 -313.097306 -313.139166 33.027 -2088.823721 -2103.041193 -2115.489716 -1942.549491 10852 gdb_10853 CC1COC(C)=NC1 4.77360 1.452380 1.173410 1.8158 73.19 -0.2370 0.0342 0.2712 1061.7405 0.166097 -365.095604 -365.087359 -365.086415 -365.128041 30.552 -1796.890219 -1808.602675 -1819.272210 -1670.123361 10853 gdb_10854 CC1CCC(C)C=C1 3.54229 1.496130 1.284150 0.2260 84.00 -0.2357 0.0293 0.2649 1080.8522 0.201789 -313.099568 -313.091249 -313.090305 -313.131874 32.673 -2084.315069 -2098.648002 -2111.096526 -1937.973695 10854 gdb_10855 CC1CCC(O)C=C1 3.63071 1.517170 1.297360 1.7837 76.61 -0.2471 0.0125 0.2597 1028.1549 0.178359 -349.025245 -349.017182 -349.016238 -349.057370 31.442 -1901.343485 -1914.059327 -1925.321859 -1768.003470 10855 gdb_10856 CC1COC(C)C=C1 3.51484 1.630440 1.419820 1.0534 77.25 -0.2423 0.0216 0.2639 992.7909 0.177617 -349.020521 -349.012430 -349.011486 -349.052658 31.176 -1898.379132 -1911.077404 -1922.339936 -1765.046648 10856 gdb_10857 CC1OCC(O)C=C1 3.64411 1.652690 1.427730 1.9411 69.75 -0.2425 0.0076 0.2501 943.6622 0.154329 -384.945728 -384.937972 -384.937028 -384.977622 29.771 -1715.112619 -1726.243374 -1736.319913 -1594.742587 10857 gdb_10858 OC1CCC(O)C=C1 3.71535 1.533880 1.305960 2.0729 69.19 -0.2535 0.0055 0.2590 976.1202 0.154760 -384.947619 -384.939777 -384.938833 -384.979578 30.291 -1716.299238 -1727.376027 -1737.452567 -1595.969995 10858 gdb_10859 CC1CCC(C)CC1 3.26176 1.485230 1.276150 0.1274 84.49 -0.2846 0.0778 0.3624 1114.3283 0.225510 -314.307247 -314.298665 -314.297720 -314.339568 34.196 -2214.292891 -2230.237895 -2243.871783 -2054.589968 10859 gdb_10860 CC1CCC(C)OC1 3.36074 1.584690 1.363530 1.1788 77.93 -0.2412 0.0812 0.3224 1040.1699 0.201467 -350.229903 -350.221544 -350.220600 -350.262108 32.665 -2029.425602 -2043.732807 -2056.181331 -1882.764826 10860 gdb_10861 CC1CCC(O)CC1 3.33303 1.516360 1.297910 1.6558 77.28 -0.2556 0.0623 0.3179 1058.8825 0.201857 -350.234151 -350.225739 -350.224795 -350.266382 33.106 -2032.091260 -2046.365207 -2058.813731 -1885.446799 10861 gdb_10862 CC1CCC(O)CO1 3.40230 1.649980 1.413650 1.8827 70.69 -0.2452 0.0762 0.3215 975.9177 0.178446 -386.157319 -386.149427 -386.148483 -386.189090 31.052 -1847.545256 -1860.367775 -1871.630306 -1713.727079 10862 gdb_10863 CC1COC(C)CO1 3.50524 1.644530 1.418360 0.1834 71.07 -0.2314 0.0894 0.3208 982.5417 0.177483 -386.147848 -386.139700 -386.138755 -386.179937 31.234 -1841.602118 -1854.263995 -1865.525899 -1707.983489 10863 gdb_10864 CC1COC(C)OC1 3.49699 1.679240 1.449790 1.5127 70.96 -0.2539 0.0841 0.3380 971.5919 0.177641 -386.157495 -386.149411 -386.148467 -386.189515 30.971 -1847.655697 -1860.357735 -1871.620266 -1713.993770 10864 gdb_10865 CC1OCC(O)CO1 3.58840 1.727380 1.480880 1.9016 63.79 -0.2472 0.0832 0.3303 916.2598 0.154334 -422.084142 -422.076414 -422.075470 -422.115837 29.589 -1665.292797 -1676.440494 -1686.517034 -1544.541867 10865 gdb_10866 OC1CCC(O)CC1 3.38724 1.538200 1.313260 1.9067 70.12 -0.2588 0.0625 0.3213 1003.3329 0.178439 -386.158969 -386.150837 -386.149893 -386.190968 31.862 -1848.580646 -1861.252562 -1872.515094 -1714.905541 10866 gdb_10867 CC12CC(C1O)C2=O 3.09686 2.022020 1.596790 2.7636 65.19 -0.2346 0.0059 0.2405 845.8651 0.129616 -383.707113 -383.699513 -383.698568 -383.738632 28.760 -1565.722179 -1575.173719 -1584.063639 -1458.487793 10867 gdb_10868 CC12NC(C1O)C2=O 3.22139 2.019430 1.588640 1.5102 62.18 -0.2422 -0.0098 0.2325 828.1734 0.118443 -399.746404 -399.739107 -399.738163 -399.777710 27.605 -1441.773464 -1450.525959 -1458.823511 -1340.782793 10868 gdb_10869 CC12OC(C1O)C2=O 3.28095 2.025850 1.601570 1.5288 58.35 -0.2519 -0.0254 0.2265 812.2905 0.105067 -419.618876 -419.611554 -419.610610 -419.650264 27.296 -1374.019434 -1381.867689 -1389.572245 -1279.817783 10869 gdb_10870 CC1C2CC1(C)C2=O 2.98614 1.961060 1.573030 3.1064 72.53 -0.2326 0.0150 0.2476 900.5926 0.153080 -347.781039 -347.773087 -347.772142 -347.812951 30.075 -1748.444642 -1759.453032 -1769.528944 -1628.341929 10870 gdb_10871 CC1C2CC1(O)C2=O 3.11966 1.968600 1.603580 1.8471 65.11 -0.2402 0.0058 0.2460 854.8803 0.129296 -383.706223 -383.698384 -383.697440 -383.738272 28.997 -1565.163696 -1574.465262 -1583.355809 -1458.261890 10871 gdb_10872 CC1C2NC1(C)C2=O 3.16570 1.964740 1.558960 2.0056 69.64 -0.2409 0.0065 0.2473 880.9878 0.141600 -363.819442 -363.811631 -363.810687 -363.851199 29.320 -1623.938699 -1634.146388 -1643.629931 -1510.116096 10872 gdb_10873 CC1C2OC1(C)C2=O 3.22856 1.973340 1.571170 2.9374 65.65 -0.2498 -0.0066 0.2433 864.1484 0.128250 -383.694150 -383.686334 -383.685390 -383.725959 28.992 -1557.587780 -1566.903778 -1575.794326 -1450.535372 10873 gdb_10874 CN1C2CC1(C)C2=O 2.39643 2.253100 2.059570 2.0304 69.93 -0.2414 0.0073 0.2486 823.6131 0.140842 -363.813540 -363.805696 -363.804752 -363.845276 29.443 -1620.235141 -1630.422122 -1639.905665 -1506.399360 10874 gdb_10875 OC1C2CC1(O)C2=O 3.24094 2.029550 1.625190 2.0155 57.81 -0.2416 -0.0029 0.2387 801.1298 0.105789 -419.630430 -419.622983 -419.622039 -419.661990 27.684 -1381.269673 -1389.039490 -1396.744045 -1287.175954 10875 gdb_10876 CC12CC(C1O)C2O 2.71157 1.995240 1.714360 1.9379 68.23 -0.2485 0.0777 0.3262 872.6908 0.153015 -384.889004 -384.880941 -384.879997 -384.920715 31.185 -1679.517798 -1690.455908 -1700.532447 -1559.032933 10876 gdb_10877 CC12NC(C1O)C2O 2.77499 2.010700 1.710500 3.0238 64.79 -0.2463 0.0669 0.3132 853.4265 0.141969 -400.930583 -400.922917 -400.921973 -400.961996 29.819 -1557.004824 -1567.302874 -1576.786417 -1442.710334 10877 gdb_10878 CC12OC(C1O)C2O 2.83888 2.020670 1.712040 2.1756 60.90 -0.2495 0.0555 0.3050 837.2250 0.128878 -420.808386 -420.800726 -420.799782 -420.839820 29.464 -1492.596045 -1502.009307 -1510.899855 -1385.052298 10878 gdb_10879 CC1C2CC1(C)C2C 2.59921 1.872550 1.624430 0.2259 82.97 -0.2812 0.0950 0.3762 985.0538 0.199874 -313.032184 -313.023528 -313.022584 -313.064525 33.703 -2042.031003 -2056.152465 -2068.600989 -1895.711592 10879 gdb_10880 CC1C2CC1(C)C2O 2.62966 1.916350 1.654580 1.5660 75.30 -0.2466 0.0736 0.3202 933.1446 0.176303 -348.960266 -348.951875 -348.950930 -348.992354 32.518 -1860.568578 -1873.078597 -1884.340501 -1727.205345 10880 gdb_10881 CC1C2CC1(O)C2C 2.69432 1.879770 1.661920 1.1881 75.54 -0.2510 0.0808 0.3318 938.4747 0.176417 -348.959951 -348.951556 -348.950612 -348.992111 32.500 -1860.370912 -1872.878422 -1884.140953 -1727.052860 10881 gdb_10882 CC1C2CC1(O)C2O 2.70935 1.933930 1.682130 1.5220 67.74 -0.2420 0.0646 0.3066 887.9962 0.152908 -384.887143 -384.879057 -384.878112 -384.918978 31.257 -1678.350004 -1689.273681 -1699.349593 -1557.942950 10882 gdb_10883 CC1C2OC1(C)C2C 2.75229 1.903610 1.624360 1.8714 75.54 -0.2301 0.0917 0.3217 946.5479 0.175240 -348.952326 -348.943814 -348.942870 -348.984544 32.644 -1855.586156 -1868.020247 -1879.282778 -1722.304500 10883 gdb_10884 CC1C2OC1(C)C2O 2.76797 1.968010 1.681800 1.5392 68.34 -0.2344 0.0678 0.3022 889.8210 0.151796 -384.879902 -384.871709 -384.870765 -384.911788 31.317 -1673.806211 -1684.662745 -1694.739284 -1553.431160 10884 gdb_10885 CC1N2CC1(O)C2C 2.68708 1.958830 1.673670 1.5344 72.23 -0.2370 0.0737 0.3106 913.8118 0.164745 -364.989659 -364.981314 -364.980370 -365.021902 31.775 -1730.408778 -1742.058483 -1752.728018 -1603.520183 10885 gdb_10886 CN1C2CC1(C)C2O 2.38434 2.121490 2.037250 1.8747 72.82 -0.1961 0.0735 0.2696 860.9751 0.164042 -364.982941 -364.974605 -364.973660 -365.014947 31.978 -1726.193173 -1737.848525 -1748.517433 -1599.155858 10886 gdb_10887 OC1C2CC1(O)C2O 2.73638 2.005650 1.741930 2.1270 60.36 -0.2385 0.0643 0.3028 831.8930 0.129445 -420.814678 -420.806911 -420.805967 -420.846157 30.001 -1496.544332 -1505.890451 -1514.780998 -1389.028822 10887 gdb_10888 CC12CC1C(=O)C2O 3.04917 1.938240 1.536530 2.3914 65.75 -0.2303 -0.0152 0.2151 875.1540 0.129129 -383.730241 -383.722363 -383.721419 -383.762235 29.262 -1580.235207 -1589.512300 -1598.402847 -1473.298888 10888 gdb_10889 CC12CN1C(=N)C2O 3.08599 2.029510 1.545730 4.5451 66.73 -0.2448 0.0010 0.2458 865.3176 0.129805 -379.876088 -379.868269 -379.867325 -379.907937 29.201 -1510.880402 -1520.193891 -1529.084438 -1403.492904 10889 gdb_10890 CC12CN1C(=O)C2O 3.07752 2.042550 1.568810 2.9617 61.41 -0.2392 -0.0179 0.2213 843.6081 0.117387 -399.776583 -399.768770 -399.767826 -399.808557 28.487 -1460.711058 -1469.139759 -1477.437310 -1360.139563 10890 gdb_10891 CC12NC1C(=O)C2O 3.13036 1.948950 1.539510 4.5842 61.94 -0.2280 -0.0270 0.2010 855.7856 0.117993 -399.765832 -399.758299 -399.757355 -399.797520 28.161 -1453.964708 -1462.569112 -1470.866663 -1353.213746 10891 gdb_10892 CC12OC1C(=O)C2O 3.22444 1.972070 1.533290 3.3734 58.15 -0.2353 -0.0390 0.1963 838.8629 0.105079 -419.647004 -419.639506 -419.638562 -419.678729 27.543 -1391.670007 -1399.407821 -1407.112376 -1297.679827 10892 gdb_10893 CC1C(=O)C2CC12C 2.89743 1.925520 1.502050 3.4055 72.68 -0.2330 -0.0062 0.2268 924.6913 0.152695 -347.807222 -347.799133 -347.798189 -347.839326 30.501 -1764.874710 -1775.797132 -1785.873671 -1644.892479 10893 gdb_10894 CC1C(=O)C2CC12O 2.96264 1.968250 1.510960 3.8886 65.73 -0.2336 -0.0089 0.2246 877.2992 0.128692 -383.727563 -383.719591 -383.718646 -383.759669 29.569 -1578.554738 -1587.772845 -1596.662765 -1471.688700 10894 gdb_10895 CC1C(=O)C2NC12C 3.01274 1.936550 1.508490 3.9533 69.23 -0.2307 -0.0150 0.2157 902.8934 0.141018 -363.842594 -363.834611 -363.833667 -363.874631 29.833 -1638.466787 -1648.566544 -1658.050088 -1524.819887 10895 gdb_10896 CC1C(=O)C2OC12C 3.10386 1.957020 1.509250 3.2038 65.25 -0.2382 -0.0263 0.2119 884.0201 0.128200 -383.725714 -383.717794 -383.716850 -383.757763 29.141 -1577.394474 -1586.645211 -1595.535759 -1470.492668 10896 gdb_10897 CC1C(=O)N2CC12C 2.94237 2.026070 1.534100 4.1132 68.27 -0.2413 -0.0080 0.2333 892.3261 0.141065 -363.855516 -363.847526 -363.846582 -363.887554 29.659 -1646.575458 -1656.670823 -1666.154367 -1532.929186 10897 gdb_10898 CN1C(=O)C2CC12C 3.10547 2.030900 1.535920 3.8764 69.47 -0.2314 0.0163 0.2477 883.9343 0.141356 -363.863348 -363.855316 -363.854371 -363.895477 29.531 -1651.490109 -1661.559118 -1671.042034 -1537.900940 10898 gdb_10899 OC1C(=O)C2CC12O 3.12665 1.976910 1.541400 2.4929 58.33 -0.2350 -0.0201 0.2148 828.7955 0.105260 -419.650838 -419.643173 -419.642228 -419.682656 28.209 -1394.075877 -1401.708896 -1409.412824 -1300.144055 10899 gdb_10900 CC12CC1C(O)C2=O 3.18593 2.026870 1.433790 2.0698 65.56 -0.2284 -0.0147 0.2136 883.3348 0.129200 -383.730281 -383.722327 -383.721382 -383.762424 29.257 -1580.260307 -1589.489710 -1598.379630 -1473.417487 10900 gdb_10901 CC12NC1C(O)C2=O 3.21314 2.059000 1.445910 4.4493 61.75 -0.2268 -0.0252 0.2016 862.2687 0.117907 -399.766208 -399.758576 -399.757632 -399.798066 28.227 -1454.200652 -1462.742932 -1471.040483 -1353.556366 10901 gdb_10902 CC12OC1C(O)C2=O 3.33475 2.020850 1.445630 2.5216 58.27 -0.2381 -0.0346 0.2035 852.0818 0.104301 -419.643987 -419.636053 -419.635109 -419.676334 28.060 -1389.776813 -1397.241032 -1404.945588 -1296.176943 10902 gdb_10903 CC1C2CC2(C)C1=O 3.15701 1.962730 1.405590 3.0313 72.75 -0.2319 -0.0059 0.2260 937.7235 0.152685 -347.807436 -347.799221 -347.798277 -347.839750 30.549 -1765.008997 -1775.852353 -1785.928892 -1645.158543 10903 gdb_10904 CC1C2CC2(O)C1=O 3.17203 2.053150 1.421120 2.4976 65.98 -0.2396 -0.0120 0.2276 884.0736 0.129276 -383.729480 -383.721687 -383.720742 -383.761431 29.189 -1579.757673 -1589.088104 -1597.978024 -1472.794371 10904 gdb_10905 CC1C2NC2(C)C1=O 3.19741 2.000860 1.420310 3.5934 69.32 -0.2298 -0.0133 0.2165 914.8578 0.141007 -363.843143 -363.835050 -363.834106 -363.875354 29.882 -1638.811290 -1648.842021 -1658.325564 -1525.273576 10905 gdb_10906 CC1C2OC2(C)C1=O 3.25525 2.013650 1.432540 2.7236 65.45 -0.2371 -0.0244 0.2127 896.4736 0.128219 -383.726727 -383.718713 -383.717769 -383.758920 29.171 -1578.030140 -1587.221892 -1596.112440 -1471.218696 10906 gdb_10907 CC1N2CC2(C)C1=O 3.15784 2.046050 1.437060 1.9279 69.37 -0.2367 -0.0193 0.2174 907.1040 0.140846 -363.845891 -363.837796 -363.836852 -363.878117 29.766 -1640.535684 -1650.565161 -1660.048704 -1527.007383 10907 gdb_10908 CN1C2CC2(C)C1=O 3.33399 1.980250 1.452460 3.4597 69.76 -0.2304 0.0164 0.2468 906.1174 0.141456 -363.861611 -363.853504 -363.852560 -363.893882 29.505 -1650.400126 -1660.422072 -1669.905615 -1536.900063 10908 gdb_10909 CN1C2CC2(O)C1=O 3.39093 2.025490 1.462090 3.1567 62.32 -0.2283 0.0036 0.2319 857.1607 0.117936 -399.780443 -399.772767 -399.771823 -399.812211 28.207 -1463.133242 -1471.647912 -1479.945464 -1362.432481 10909 gdb_10910 OC1C2CC2(O)C1=O 3.20273 2.134300 1.455290 1.4670 59.16 -0.2362 -0.0172 0.2190 828.0523 0.105862 -419.652561 -419.645106 -419.644161 -419.684198 27.811 -1395.157075 -1402.921871 -1410.625799 -1301.111674 10910 gdb_10911 CC12CC1C(O)C2O 3.24143 1.911660 1.523600 2.2670 67.02 -0.2512 0.0641 0.3153 892.2542 0.153189 -384.911701 -384.903592 -384.902647 -384.943657 31.130 -1693.760370 -1704.669614 -1714.745526 -1573.429244 10911 gdb_10912 CC12NC1C(O)C2O 3.28590 1.936010 1.535390 3.7074 63.75 -0.2326 0.0622 0.2948 872.1845 0.141880 -400.953420 -400.945440 -400.944496 -400.985599 30.250 -1571.335247 -1581.436259 -1590.919803 -1457.521429 10912 gdb_10913 CC12OC1C(O)C2O 3.33617 2.018270 1.556310 2.3122 59.97 -0.2493 0.0667 0.3161 845.6243 0.129195 -420.837124 -420.829447 -420.828503 -420.868708 29.198 -1510.629399 -1520.031993 -1528.922541 -1403.179777 10913 gdb_10914 CC1C(O)C2(C)CN12 3.15133 1.927360 1.520310 1.8355 71.33 -0.2254 0.0644 0.2898 920.9001 0.164274 -365.022767 -365.014192 -365.013247 -365.055195 32.248 -1751.184346 -1762.689724 -1773.358632 -1624.411841 10914 gdb_10915 CC1C(O)C2CC12C 3.05284 1.885440 1.474120 1.4262 74.77 -0.2428 0.0710 0.3137 948.9713 0.176242 -348.982479 -348.973916 -348.972971 -349.014784 32.870 -1874.507435 -1886.909523 -1898.171427 -1741.280372 10915 gdb_10916 CC1C(O)C2CC12O 3.07876 1.929540 1.493100 1.4779 67.28 -0.2445 0.0658 0.3102 898.8793 0.152496 -384.904852 -384.896526 -384.895582 -384.936962 31.803 -1689.462561 -1700.235635 -1710.312175 -1569.228072 10916 gdb_10917 CC1C(O)C2NC12C 3.12196 1.940790 1.501270 2.8444 71.01 -0.2318 0.0713 0.3031 918.4061 0.165158 -365.027475 -365.019204 -365.018260 -365.059626 31.679 -1754.138659 -1765.834799 -1776.504334 -1627.192333 10917 gdb_10918 CC1C(O)C2OC12C 3.19490 1.954950 1.511660 2.1689 67.16 -0.2457 0.0776 0.3234 899.7832 0.152206 -384.911816 -384.903568 -384.902624 -384.944012 31.130 -1693.832534 -1704.654554 -1714.731093 -1573.652010 10918 gdb_10919 CC1C2CC2(C)C1C 2.98682 1.831130 1.438990 0.3112 81.79 -0.2410 0.0834 0.3244 1004.9109 0.199632 -313.055257 -313.046426 -313.045482 -313.087729 34.215 -2056.509518 -2070.521166 -2082.969690 -1910.272310 10919 gdb_10920 CC1C2CC2(C)C1O 3.16396 1.844720 1.481620 1.3033 75.00 -0.2423 0.0722 0.3145 953.2312 0.176037 -348.982713 -348.974047 -348.973103 -349.015175 32.994 -1874.654272 -1886.991727 -1898.254258 -1741.525728 10920 gdb_10921 CC1C2CC2(O)C1C 3.01388 1.877040 1.455120 1.4825 74.34 -0.2288 0.0762 0.3051 953.4703 0.176161 -348.978652 -348.970202 -348.969258 -349.010747 32.919 -1872.105958 -1884.578954 -1895.841486 -1738.747118 10921 gdb_10922 CC1C2CC2(O)C1O 3.18602 1.891160 1.494960 2.6872 67.61 -0.2338 0.0680 0.3018 903.1592 0.152500 -384.904736 -384.896450 -384.895505 -384.936815 31.720 -1689.389770 -1700.187945 -1710.263857 -1569.135828 10922 gdb_10923 CC1C2NC2(C)C1O 3.29608 1.860220 1.508100 2.6938 71.29 -0.2316 0.0734 0.3050 925.6881 0.165275 -365.027690 -365.019439 -365.018495 -365.059790 31.625 -1754.273573 -1765.982263 -1776.651799 -1627.295244 10923 gdb_10924 CC1C2OC2(C)C1C 3.15058 1.891940 1.474280 1.7728 74.60 -0.2424 0.0883 0.3307 955.8703 0.175284 -348.984158 -348.975483 -348.974539 -349.016636 32.802 -1875.561023 -1887.892829 -1899.155361 -1742.442518 10924 gdb_10925 CC1C2OC2(C)C1O 3.35010 1.891480 1.515580 1.9305 67.45 -0.2456 0.0820 0.3276 906.3543 0.152307 -384.912162 -384.903927 -384.902983 -384.944335 31.070 -1694.049652 -1704.879830 -1714.956369 -1573.854695 10925 gdb_10926 CC1N(C)C2CC12O 3.14904 1.924210 1.507610 2.0202 71.35 -0.1980 0.0752 0.2732 916.9460 0.163950 -365.009051 -365.000602 -364.999657 -365.041153 32.343 -1742.577433 -1754.161876 -1764.830784 -1615.600359 10926 gdb_10927 OC1C2CC2(O)C1O 3.33568 1.922760 1.536710 2.3235 59.89 -0.2387 0.0627 0.3015 845.0999 0.129586 -420.834089 -420.826356 -420.825411 -420.865692 29.852 -1508.724909 -1518.092363 -1526.982283 -1401.287210 10927 gdb_10928 CC12CC(C#C)C1N2 5.61948 1.372210 1.268360 1.3840 74.80 -0.2494 0.0441 0.2935 994.0996 0.141507 -326.657226 -326.649433 -326.648489 -326.689024 29.869 -1658.822552 -1669.042163 -1678.525707 -1545.281701 10928 gdb_10929 CC12CC(C#C)C1O2 5.87841 1.360420 1.259950 2.1884 71.39 -0.2452 0.0464 0.2916 987.3282 0.128398 -346.536901 -346.529134 -346.528190 -346.568704 29.431 -1595.588470 -1604.935844 -1613.826391 -1488.788320 10929 gdb_10930 CC12CC(C#N)C1N2 5.65789 1.377980 1.272320 4.1378 69.47 -0.2707 0.0233 0.2940 968.7758 0.131276 -342.764896 -342.757477 -342.756532 -342.796516 27.752 -1577.782274 -1587.347394 -1596.237314 -1470.507101 10930 gdb_10931 CC12CC(C#N)C1O2 5.89078 1.374570 1.272070 5.4415 66.04 -0.2705 0.0250 0.2955 957.6548 0.118231 -362.644784 -362.637406 -362.636462 -362.676386 27.266 -1514.681852 -1523.384147 -1531.681698 -1414.132947 10931 gdb_10932 CC12CC1C(C2)C#C 4.25936 1.410400 1.291620 0.8585 78.44 -0.2452 0.0537 0.2988 1016.7473 0.152766 -310.611789 -310.603874 -310.602930 -310.643681 30.792 -1778.914596 -1789.946832 -1800.023372 -1659.055357 10932 gdb_10933 CC12CC1C(C2)C#N 4.27564 1.421620 1.300780 4.2063 73.00 -0.2695 0.0333 0.3028 988.5804 0.142591 -326.720485 -326.712946 -326.712002 -326.752194 28.640 -1698.518143 -1708.897142 -1718.380686 -1584.921444 10933 gdb_10934 CC12CC1C(N2)C#N 4.37708 1.459570 1.322900 4.8410 69.56 -0.2494 0.0199 0.2693 960.2237 0.130932 -342.756613 -342.749182 -342.748238 -342.788212 28.080 -1572.584617 -1582.142207 -1591.032754 -1465.296266 10934 gdb_10935 CC12CC1C(O2)C#C 4.25131 1.545320 1.369700 1.7281 71.06 -0.2387 0.0246 0.2633 943.8038 0.128441 -346.528377 -346.520683 -346.519739 -346.560109 29.372 -1590.239583 -1599.632765 -1608.523313 -1483.394880 10935 gdb_10936 CC12CC1C(O2)C#N 4.24384 1.565310 1.384520 4.2681 65.74 -0.2609 0.0029 0.2637 915.1306 0.118127 -362.633974 -362.626637 -362.625693 -362.665522 27.317 -1507.898479 -1516.626502 -1524.924054 -1407.315689 10936 gdb_10937 CC12CN1C(C2)C#C 4.36671 1.451460 1.336590 1.8866 74.95 -0.2357 0.0354 0.2711 980.5232 0.140963 -326.649777 -326.641990 -326.641046 -326.681558 29.987 -1654.148237 -1664.371614 -1673.855157 -1540.596718 10937 gdb_10938 CC12CN1C(C2)C#N 4.37254 1.465030 1.347710 5.0005 69.46 -0.2564 0.0139 0.2703 952.4347 0.130712 -342.756543 -342.749120 -342.748176 -342.788146 27.896 -1572.540692 -1582.103301 -1590.993849 -1465.254850 10938 gdb_10939 OC12CC1C(C2)C#C 4.51740 1.401180 1.293920 1.7630 71.24 -0.2495 0.0517 0.3013 973.5505 0.129018 -346.533869 -346.526221 -346.525277 -346.565500 29.702 -1593.685862 -1603.107910 -1611.998457 -1486.777781 10939 gdb_10940 OC12CC1C(C2)C#N 4.54572 1.413270 1.301040 2.8068 65.69 -0.2582 0.0277 0.2858 943.8542 0.119090 -362.643220 -362.636097 -362.635153 -362.674512 27.295 -1513.700428 -1522.562737 -1530.860289 -1412.956995 10940 gdb_10941 CC12CC(C=O)C1N2 4.82325 1.485900 1.417850 2.8512 69.19 -0.2474 -0.0309 0.2166 933.2907 0.141697 -363.836015 -363.828320 -363.827376 -363.867956 28.575 -1634.338405 -1644.618885 -1654.102429 -1520.631265 10941 gdb_10942 CC12CC(C=O)C1O2 6.10977 1.258690 1.167980 3.5890 66.02 -0.2394 -0.0240 0.2153 1027.7532 0.128522 -383.715392 -383.707642 -383.706698 -383.747683 28.270 -1570.917326 -1580.274740 -1589.165287 -1464.167377 10942 gdb_10943 CC12CC1C(C2)C=O 4.62109 1.290510 1.193450 3.1903 73.28 -0.2447 -0.0194 0.2253 1056.4174 0.152896 -347.790089 -347.782206 -347.781262 -347.822483 29.532 -1754.123598 -1765.175287 -1775.251826 -1634.323345 10943 gdb_10944 CC12CC1C(O2)C=O 4.50078 1.420450 1.287450 3.0919 65.78 -0.2418 -0.0340 0.2078 974.4754 0.128245 -383.707881 -383.700114 -383.699169 -383.740387 28.334 -1566.204106 -1575.550852 -1584.440772 -1459.589072 10944 gdb_10945 CC12CC1N(C2)C=O 5.42437 1.353180 1.219780 4.2969 71.03 -0.2321 0.0256 0.2577 1011.5883 0.141949 -363.853021 -363.845340 -363.844396 -363.885091 28.477 -1645.009823 -1655.299089 -1664.782632 -1531.383631 10945 gdb_10946 CC12CN1C(C2)C=O 4.05973 1.532440 1.351050 2.7055 68.80 -0.2432 -0.0272 0.2160 956.0798 0.140951 -363.829937 -363.822183 -363.821238 -363.862219 28.725 -1630.524406 -1640.767863 -1650.250779 -1517.031245 10946 gdb_10947 OC12CC1C(C2)C=O 4.88343 1.286260 1.194020 3.6649 65.98 -0.2452 -0.0214 0.2238 1010.9940 0.129111 -383.712347 -383.704705 -383.703761 -383.744526 28.466 -1569.006561 -1578.431746 -1587.322294 -1462.186331 10947 gdb_10948 OC12CC1N(C2)C=O 5.59366 1.366700 1.233020 4.1155 63.57 -0.2346 0.0214 0.2559 957.0898 0.118266 -399.773480 -399.766119 -399.765175 -399.805201 27.332 -1458.763897 -1467.476232 -1475.773784 -1358.033642 10948 gdb_10949 CN=C1OC2(C)CC12 4.85960 1.438750 1.261240 2.5122 72.72 -0.2455 0.0268 0.2722 1015.2650 0.140898 -363.838430 -363.830365 -363.829421 -363.870860 29.584 -1635.853840 -1645.902141 -1655.385685 -1522.453551 10949 gdb_10950 CC12CC(CO)C1N2 5.16014 1.242620 1.128450 1.2412 71.89 -0.2462 0.0740 0.3202 1101.5931 0.165394 -365.018846 -365.010539 -365.009594 -365.051419 31.203 -1748.723883 -1760.397433 -1771.066341 -1622.042367 10950 gdb_10951 CC12CC(CO)C1O2 5.34211 1.258640 1.148960 0.7399 68.21 -0.2450 0.0787 0.3237 1075.7599 0.152310 -384.902023 -384.893709 -384.892765 -384.934680 30.764 -1687.687338 -1698.467943 -1708.544482 -1567.796096 10951 gdb_10952 CC12CC1C(CO)C2 4.96298 1.235180 1.117970 1.1143 75.44 -0.2425 0.0798 0.3223 1126.6964 0.176752 -348.974373 -348.965918 -348.964974 -349.007020 32.088 -1869.420847 -1881.890706 -1893.153237 -1736.408392 10952 gdb_10953 CC12CC1C(CO)O2 4.68318 1.385760 1.227940 2.6941 68.04 -0.2392 0.0708 0.3100 1027.4952 0.153035 -384.898524 -384.890528 -384.889583 -384.930727 30.334 -1685.491684 -1696.471837 -1706.547749 -1565.315553 10953 gdb_10954 CC12CN1C(CO)C2 4.91911 1.337750 1.217540 2.6488 71.37 -0.2365 0.0750 0.3115 1048.4871 0.165303 -365.016753 -365.008553 -365.007609 -365.049149 31.109 -1747.410507 -1759.151200 -1769.820736 -1620.617921 10954 gdb_10955 CCC1CC2(C)CC12 4.83394 1.223430 1.108200 0.2739 82.53 -0.2405 0.0893 0.3298 1187.6332 0.200142 -313.054045 -313.045364 -313.044420 -313.086847 33.376 -2055.748977 -2069.854752 -2082.303275 -1909.718847 10955 gdb_10956 CCC1CC2(C)OC12 5.21644 1.241630 1.134670 1.7560 75.34 -0.2424 0.0915 0.3339 1139.0014 0.175757 -348.981690 -348.973187 -348.972242 -349.014430 32.018 -1874.012330 -1886.452069 -1897.713973 -1741.058233 10956 gdb_10957 CCC1CC2(O)CC12 4.96448 1.233180 1.118800 1.1211 74.94 -0.2454 0.0828 0.3282 1130.7101 0.176495 -348.976321 -348.967932 -348.966987 -349.008835 32.253 -1870.643235 -1883.154509 -1894.416413 -1737.547321 10957 gdb_10958 CCC1OC2(C)CC12 4.64822 1.349980 1.198830 1.4674 75.54 -0.2274 0.0888 0.3162 1097.1624 0.175934 -348.977168 -348.968731 -348.967787 -349.009772 32.003 -1871.174735 -1883.655889 -1894.918420 -1738.135297 10958 gdb_10959 CCN1CC2(O)CC12 5.18323 1.292990 1.163120 1.9205 72.33 -0.2031 0.0783 0.2814 1081.1803 0.164445 -365.008695 -365.000448 -364.999504 -365.041028 31.474 -1742.354040 -1754.065240 -1764.734776 -1615.521921 10959 gdb_10960 COC1CC2(C)CC12 5.13694 1.297590 1.177740 1.1506 76.08 -0.2403 0.0874 0.3277 1101.1524 0.176256 -348.971876 -348.963462 -348.962518 -349.004477 31.678 -1867.853957 -1880.349544 -1891.612075 -1734.812636 10960 gdb_10961 COC1CC2(C)NC12 5.38294 1.290040 1.174810 2.2809 72.85 -0.2220 0.0780 0.2999 1087.9732 0.164672 -365.008440 -365.000129 -364.999185 -365.041011 30.972 -1742.194025 -1753.865065 -1764.534600 -1615.511253 10961 gdb_10962 COC1CC2(C)OC12 5.58587 1.294250 1.182030 2.7077 68.92 -0.2439 0.0817 0.3256 1069.0225 0.151746 -384.894283 -384.885999 -384.885055 -384.926937 30.347 -1682.830418 -1693.629848 -1703.706388 -1562.937294 10962 gdb_10963 COC1CC2(O)CC12 5.26806 1.312750 1.192870 1.3026 68.48 -0.2421 0.0799 0.3220 1043.0844 0.152621 -384.893629 -384.885503 -384.884559 -384.925941 30.545 -1682.420027 -1693.318604 -1703.395143 -1562.312295 10963 gdb_10964 OCC1CC2(O)CC12 5.08668 1.248110 1.131240 2.0631 67.90 -0.2472 0.0780 0.3252 1068.4546 0.153116 -384.896571 -384.888411 -384.887467 -384.928912 30.956 -1684.266159 -1695.143400 -1705.219939 -1564.176624 10964 gdb_10965 CC12CC(C=C1)C2=O 2.77062 2.541710 1.907640 2.3627 69.69 -0.2420 0.0043 0.2463 778.5067 0.130482 -346.598499 -346.591540 -346.590596 -346.629324 27.111 -1634.241769 -1644.096170 -1652.986718 -1526.827916 10965 gdb_10966 CC12NC(C=C1)C2=O 2.77172 2.644160 1.895310 1.3658 66.52 -0.2470 -0.0010 0.2460 759.7150 0.119071 -362.636502 -362.629636 -362.628692 -362.667314 26.400 -1509.484822 -1518.508402 -1526.805953 -1408.440185 10966 gdb_10967 CC12OC(C=C1)C2=O 2.77806 2.682350 1.925600 2.1705 62.61 -0.2561 -0.0116 0.2444 742.9831 0.106118 -382.517750 -382.510937 -382.509992 -382.548587 25.831 -1447.237812 -1455.406097 -1463.110025 -1352.946427 10967 gdb_10968 OC12CC(C=C1)C2=O 2.77628 2.614710 1.941500 2.0156 62.35 -0.2346 -0.0019 0.2327 734.6318 0.106603 -382.521049 -382.514215 -382.513271 -382.552044 26.072 -1449.307964 -1457.463071 -1465.167627 -1355.115726 10968 gdb_10969 CC12CC(CC1)C2=O 2.70436 2.412010 1.810440 2.8415 71.23 -0.2283 0.0002 0.2285 827.5371 0.154962 -347.820486 -347.813263 -347.812319 -347.851566 28.227 -1773.197989 -1784.663834 -1794.740373 -1652.573189 10969 gdb_10970 CC12CC(CO1)C2=O 2.67803 2.589060 1.863500 2.4595 64.69 -0.2243 -0.0169 0.2074 783.5581 0.130446 -383.734064 -383.727060 -383.726116 -383.764985 26.946 -1582.634174 -1592.459710 -1601.350257 -1475.024538 10970 gdb_10971 CC12CC(OC1)C2=O 2.76174 2.477110 1.834960 2.6961 64.34 -0.2256 -0.0185 0.2071 787.4178 0.130512 -383.730215 -383.723175 -383.722231 -383.761214 26.909 -1580.218892 -1590.021837 -1598.912385 -1472.658201 10971 gdb_10972 CC12CCC(N1)C2=O 2.70061 2.465750 1.843530 3.3056 67.81 -0.2370 -0.0081 0.2289 806.4368 0.143293 -363.857909 -363.850790 -363.849846 -363.888922 27.614 -1648.077087 -1658.719013 -1668.202556 -1533.787618 10972 gdb_10973 CC12CCC(O1)C2=O 2.72223 2.526920 1.831200 2.4603 64.28 -0.2437 -0.0104 0.2333 791.6215 0.130439 -383.740538 -383.733439 -383.732495 -383.771628 27.049 -1586.696667 -1596.462590 -1605.353137 -1479.193080 10973 gdb_10974 OC12CC(CC1)C2=O 2.77366 2.474580 1.839890 2.1295 63.89 -0.2343 -0.0084 0.2258 779.8779 0.131554 -383.745199 -383.738323 -383.737379 -383.775948 26.934 -1589.621487 -1599.527344 -1608.417891 -1481.903919 10974 gdb_10975 OC12CC(OC1)C2=O 2.82716 2.537840 1.866310 1.8046 57.10 -0.2314 -0.0279 0.2036 740.7133 0.107011 -419.652915 -419.646217 -419.645273 -419.683567 25.654 -1395.379213 -1403.619034 -1411.323589 -1300.715715 10975 gdb_10976 CC12CC(C=C1)C2O 2.73440 2.378270 1.947140 1.4335 71.72 -0.2344 0.0035 0.2379 806.9722 0.154543 -347.777414 -347.770366 -347.769422 -347.808013 28.901 -1746.169922 -1757.745580 -1767.822120 -1625.243290 10976 gdb_10977 CC12NC(C=C1)C2O 2.78876 2.388210 1.961780 0.5233 68.03 -0.2310 -0.0024 0.2286 787.5089 0.143009 -363.813560 -363.806610 -363.805666 -363.844123 28.204 -1620.247691 -1630.995665 -1640.479208 -1505.675843 10977 gdb_10978 CC12OC(C=C1)C2O 2.80986 2.436190 1.982580 1.7314 64.33 -0.2341 0.0042 0.2383 770.6959 0.129472 -383.692325 -383.685075 -383.684131 -383.723281 28.278 -1556.442576 -1566.113744 -1575.004292 -1448.854903 10978 gdb_10979 CC1C2CC1(C)C=C2 2.77897 2.396210 1.714800 0.2795 79.10 -0.2201 0.0200 0.2401 869.4792 0.177560 -311.843824 -311.836293 -311.835349 -311.874836 30.669 -1924.176027 -1937.226332 -1948.488864 -1790.393619 10979 gdb_10980 CC1C2CC1(O)C=C2 2.89463 2.413490 1.755260 1.0735 71.72 -0.2259 0.0146 0.2405 821.8190 0.153827 -347.769856 -347.762526 -347.761581 -347.800743 29.608 -1741.427209 -1752.825910 -1762.901822 -1620.681299 10980 gdb_10981 CC1C2OC1(C)C=C2 2.95352 2.458450 1.766700 1.6941 71.42 -0.2314 0.0051 0.2365 823.2794 0.153105 -347.766873 -347.759520 -347.758576 -347.797763 29.441 -1739.555349 -1750.939618 -1761.016157 -1618.811323 10981 gdb_10982 OC1C2CC1(O)C=C2 2.98423 2.504120 1.811920 1.7762 64.28 -0.2293 0.0106 0.2399 766.2272 0.130376 -383.699002 -383.691934 -383.690990 -383.729703 28.245 -1560.632453 -1570.417829 -1579.308376 -1452.884765 10982 gdb_10983 CC12CC(CC1)C2O 2.62497 2.271840 1.864460 1.4695 73.73 -0.2475 0.0671 0.3146 854.9154 0.178514 -349.004578 -348.996991 -348.996047 -349.035709 30.559 -1888.374756 -1901.389293 -1912.651825 -1754.410998 10983 gdb_10984 CC12CC(CO1)C2O 2.71050 2.401730 1.960550 2.7331 67.44 -0.2309 0.0702 0.3011 803.2290 0.154186 -384.922303 -384.914956 -384.914012 -384.953252 29.141 -1700.413221 -1711.800626 -1721.877166 -1579.450193 10984 gdb_10985 CC12CC(OC1)C2O 2.78390 2.312140 1.917370 1.5648 66.62 -0.2411 0.0836 0.3247 807.5525 0.154880 -384.923378 -384.916289 -384.915345 -384.954096 28.586 -1701.087793 -1712.637096 -1722.713635 -1579.979811 10985 gdb_10986 CC12CCC(O1)C2O 2.91760 2.391090 1.733670 1.3850 66.73 -0.2510 0.0838 0.3348 823.3173 0.154510 -384.927351 -384.920158 -384.919213 -384.958179 28.891 -1703.580886 -1715.064928 -1725.140840 -1582.541930 10986 gdb_10987 CC1C2CC1(C)CC2 2.68037 2.280310 1.651530 0.1219 81.36 -0.2738 0.0848 0.3586 919.5411 0.201996 -313.074224 -313.066437 -313.065493 -313.105479 31.733 -2068.411481 -2083.078249 -2095.526772 -1921.410595 10987 gdb_10988 CC1C2CC1(C)CO2 2.73921 2.330690 1.679230 1.8068 74.13 -0.2315 0.0778 0.3093 877.3245 0.177839 -348.990248 -348.982660 -348.981716 -349.021434 30.322 -1879.382552 -1892.396462 -1903.658993 -1745.453307 10988 gdb_10989 CC1C2CC1(C)OC2 2.73888 2.371860 1.702190 1.5394 74.45 -0.2300 0.0889 0.3189 873.2710 0.177654 -348.994057 -348.986457 -348.985513 -349.025246 30.413 -1881.772734 -1894.779113 -1906.041645 -1747.845371 10989 gdb_10990 CC1C2CC1(O)CC2 2.78413 2.300590 1.688860 1.2072 74.03 -0.2493 0.0756 0.3250 871.3204 0.178438 -349.000619 -348.993048 -348.992104 -349.031747 30.599 -1885.890448 -1898.915025 -1910.177557 -1751.924807 10990 gdb_10991 CC1C2CC1(O)CO2 2.84760 2.346630 1.717220 1.3634 66.88 -0.2371 0.0598 0.2969 829.8584 0.154093 -384.914409 -384.907010 -384.906066 -384.945505 29.257 -1695.459665 -1706.814440 -1716.890979 -1574.588881 10991 gdb_10992 CC1C2CCC1(C)O2 2.62946 2.298370 1.845580 1.6763 73.82 -0.2385 0.0857 0.3242 864.9729 0.177759 -349.001002 -348.993370 -348.992426 -349.032234 30.474 -1886.130784 -1899.117083 -1910.379614 -1752.230404 10992 gdb_10993 OC1C2CC1(O)CC2 2.90297 2.365010 1.736560 2.3166 66.58 -0.2493 0.0675 0.3168 815.7617 0.155129 -384.928423 -384.921254 -384.920310 -384.959134 29.169 -1704.253576 -1715.752678 -1725.829218 -1583.141201 10993 gdb_10994 OC1C2CC1(O)CO2 2.95756 2.418140 1.765970 2.2274 59.55 -0.2347 0.0531 0.2878 774.9780 0.130962 -420.841165 -420.834225 -420.833281 -420.871740 27.744 -1513.165162 -1523.030231 -1531.920779 -1405.082385 10994 gdb_10995 CC12CC1C(=O)C=C2 4.16470 1.780610 1.511970 3.7580 70.91 -0.2360 -0.0493 0.1867 867.1448 0.131173 -346.629018 -346.622089 -346.621145 -346.659801 27.076 -1653.392716 -1663.265943 -1672.156490 -1545.952508 10995 gdb_10996 CC12CN1C(=O)C=C2 4.23909 1.911300 1.575730 4.4868 67.32 -0.2506 -0.0528 0.1978 824.0487 0.119386 -362.677373 -362.670588 -362.669644 -362.708055 26.128 -1535.131743 -1544.206150 -1552.503702 -1434.005530 10996 gdb_10997 CC12NC1C(=O)C=C2 4.31254 1.798240 1.509410 4.1231 67.13 -0.2325 -0.0567 0.1758 849.2376 0.119445 -362.663577 -362.656717 -362.655772 -362.694343 26.450 -1526.474628 -1535.501973 -1543.798897 -1425.401126 10997 gdb_10998 CC12OC1C(=O)C=C2 4.45441 1.811150 1.507380 3.6650 62.99 -0.2433 -0.0710 0.1723 833.4900 0.106525 -382.544641 -382.537812 -382.536868 -382.575450 25.872 -1464.112156 -1472.270401 -1479.974956 -1369.803201 10998 gdb_10999 OC12CC1C(=O)C=C2 4.27004 1.812470 1.525100 4.1794 63.39 -0.2408 -0.0559 0.1849 818.9935 0.107248 -382.548032 -382.541356 -382.540411 -382.578574 26.042 -1466.240039 -1474.494293 -1482.198221 -1371.763539 10999 gdb_11000 CC12CC1C(=N)OC2 4.10144 1.760910 1.507690 3.3961 70.04 -0.2505 0.0282 0.2788 886.1276 0.143595 -363.878418 -363.871258 -363.870314 -363.909515 27.738 -1660.946670 -1671.562867 -1681.046410 -1546.709911 11000 gdb_11001 CC12CC1C(=O)CC2 3.77135 1.724220 1.478100 3.3291 72.06 -0.2323 -0.0062 0.2261 914.5564 0.154584 -347.836770 -347.829416 -347.828472 -347.868050 28.837 -1783.416346 -1794.799987 -1804.876526 -1662.917048 11001 gdb_11002 CC12CC1C(=O)CO2 3.99716 1.785210 1.521960 2.5289 65.27 -0.2357 -0.0198 0.2159 864.5346 0.129939 -383.751659 -383.744441 -383.743497 -383.782935 27.581 -1593.675195 -1603.366444 -1612.256991 -1486.288324 11002 gdb_11003 CC12CC1C(=O)NC2 4.06388 1.745210 1.481190 3.9760 68.45 -0.2351 0.0316 0.2666 889.3561 0.143822 -363.903928 -363.896645 -363.895701 -363.935152 28.119 -1676.954424 -1687.493438 -1696.976981 -1562.797359 11003 gdb_11004 CC12CC1C(=O)OC2 4.14801 1.764210 1.505640 4.7072 64.56 -0.2597 0.0120 0.2717 867.3385 0.131473 -383.780383 -383.773375 -383.772430 -383.811402 26.757 -1611.699763 -1621.522789 -1630.412709 -1504.151623 11004 gdb_11005 CC12CCC(=O)C1N2 3.91149 1.743540 1.476360 3.0664 68.74 -0.2403 -0.0209 0.2194 894.0007 0.143182 -363.878587 -363.871328 -363.870384 -363.909875 28.010 -1661.052719 -1671.606792 -1681.090336 -1546.935814 11005 gdb_11006 CC12CCC(=O)C1O2 4.04410 1.756190 1.484300 3.2137 64.69 -0.2392 -0.0271 0.2121 876.7797 0.130116 -383.760764 -383.753541 -383.752596 -383.792063 27.487 -1599.388664 -1609.076776 -1617.966696 -1492.016227 11006 gdb_11007 CC12CN1C(=N)OC2 4.13401 1.872920 1.571390 4.1770 66.23 -0.2549 0.0300 0.2850 845.5648 0.131570 -379.917893 -379.910834 -379.909890 -379.948999 26.892 -1537.113416 -1546.903811 -1555.794359 -1429.259679 11007 gdb_11008 CC12CN1C(=O)CC2 3.83843 1.839380 1.517990 4.1340 68.06 -0.2477 -0.0059 0.2418 876.8107 0.142562 -363.881609 -363.874265 -363.873321 -363.913157 28.057 -1662.949051 -1673.449786 -1682.933330 -1548.995299 11008 gdb_11009 CC12CN1C(=O)NC2 4.09943 1.862800 1.546770 4.8887 64.83 -0.2527 0.0355 0.2882 847.2973 0.131860 -379.946833 -379.939628 -379.938684 -379.978086 27.313 -1555.273526 -1564.972305 -1573.862853 -1447.512033 11009 gdb_11010 CC12CN1C(=O)OC2 4.18236 1.881740 1.570480 5.1444 60.88 -0.2730 0.0148 0.2878 826.5488 0.119558 -399.822165 -399.815278 -399.814333 -399.853145 25.855 -1489.314173 -1498.323947 -1506.620871 -1388.118934 11010 gdb_11011 CC12CNC(=O)C1N2 4.22611 1.757750 1.483340 3.9787 64.87 -0.2427 0.0146 0.2573 868.9384 0.132381 -379.945345 -379.938168 -379.937224 -379.976535 27.336 -1554.339793 -1564.056142 -1572.946690 -1446.538767 11011 gdb_11012 CC12CNC(=O)C1O2 4.38148 1.770500 1.473890 4.3260 61.21 -0.2407 0.0097 0.2504 855.9428 0.119298 -399.825649 -399.818507 -399.817563 -399.856828 26.843 -1491.500414 -1500.350174 -1508.647725 -1390.430050 11012 gdb_11013 CC12COC(=N)C1N2 4.27345 1.775890 1.509990 3.1070 66.65 -0.2573 0.0121 0.2693 865.1676 0.132223 -379.920420 -379.913396 -379.912452 -379.951433 26.890 -1538.699131 -1548.511489 -1557.402037 -1430.787036 11013 gdb_11014 CC12COC(=N)C1O2 4.41530 1.789160 1.503800 3.6248 62.93 -0.2624 0.0052 0.2676 851.7546 0.119136 -399.800711 -399.793717 -399.792772 -399.831749 26.366 -1475.851595 -1484.794226 -1493.091150 -1374.692751 11014 gdb_11015 CC12COC(=O)C1N2 4.31808 1.778090 1.508840 3.9447 61.18 -0.2666 -0.0058 0.2609 846.6625 0.120042 -399.820875 -399.813997 -399.813053 -399.851817 25.935 -1488.504686 -1497.520108 -1505.817660 -1387.285602 11015 gdb_11016 CC12COC(=O)C1O2 4.46680 1.789250 1.503150 4.7180 57.43 -0.2621 -0.0127 0.2494 833.3936 0.106949 -419.700013 -419.693168 -419.692224 -419.730971 25.423 -1424.933632 -1433.081209 -1440.785764 -1330.462152 11016 gdb_11017 OC12CC1C(=N)OC2 4.19387 1.789050 1.520510 3.8299 62.80 -0.2539 0.0233 0.2772 838.3449 0.119738 -399.798719 -399.791817 -399.790873 -399.829573 26.693 -1474.601597 -1483.601958 -1491.899510 -1373.327292 11017 gdb_11018 OC12CC1C(=O)CC2 3.85775 1.752300 1.492900 4.0152 64.77 -0.2360 -0.0105 0.2255 865.8711 0.130698 -383.758635 -383.751510 -383.750566 -383.789724 27.797 -1598.052697 -1607.802305 -1616.692852 -1490.548483 11018 gdb_11019 OC12CC1C(=O)NC2 4.15570 1.772080 1.495910 4.4706 61.27 -0.2386 0.0261 0.2647 841.0661 0.120019 -399.824878 -399.817874 -399.816930 -399.855819 27.039 -1491.016605 -1499.952960 -1508.250512 -1389.796893 11019 gdb_11020 OC12CC1C(=O)OC2 4.23800 1.792590 1.519360 4.9958 57.42 -0.2631 0.0067 0.2697 819.5156 0.107605 -419.700471 -419.693722 -419.692778 -419.731240 25.704 -1425.221031 -1433.428849 -1441.133404 -1330.630952 11020 gdb_11021 CC12CN=C(N)C1O2 4.41099 1.730520 1.449950 1.9449 65.94 -0.2292 0.0173 0.2466 887.0132 0.131287 -379.923347 -379.916045 -379.915101 -379.954388 28.331 -1540.535850 -1550.173761 -1559.064308 -1432.641325 11021 gdb_11022 CC1=CCC2(C)CC12 3.93203 1.648980 1.392120 0.2190 80.92 -0.2151 0.0317 0.2468 989.9167 0.177314 -311.883394 -311.875455 -311.874511 -311.915003 31.243 -1949.006558 -1961.800839 -1973.063371 -1815.598773 11022 gdb_11023 CC1=CCC2(C)NC12 4.07409 1.658980 1.392460 1.5528 77.43 -0.2202 0.0255 0.2457 971.8522 0.165788 -327.923867 -327.916034 -327.915090 -327.955429 30.511 -1825.799559 -1837.771176 -1848.440711 -1698.739654 11023 gdb_11024 CC1=CCC2(C)OC12 4.21487 1.663700 1.391680 1.7500 73.33 -0.2317 0.0129 0.2446 956.3828 0.152950 -347.809568 -347.801780 -347.800836 -347.841144 29.906 -1766.346846 -1777.458148 -1787.534688 -1646.033291 11024 gdb_11025 CC1=CCC2(O)CC12 4.01576 1.673530 1.406390 1.2023 73.63 -0.2191 0.0275 0.2466 940.2284 0.153580 -347.805815 -347.798155 -347.797211 -347.837146 30.164 -1763.991805 -1775.183428 -1785.259967 -1643.524510 11025 gdb_11026 CC12CC1C(O)C=C2 4.11315 1.729720 1.448940 1.8014 72.43 -0.2311 0.0088 0.2398 911.9449 0.154176 -347.800189 -347.792618 -347.791674 -347.831467 29.821 -1760.461439 -1771.708911 -1781.785450 -1639.960886 11026 gdb_11027 CC12NC1C(O)C=C2 4.20165 1.817250 1.489490 2.7975 68.66 -0.2329 0.0046 0.2374 875.4520 0.143162 -363.843179 -363.835954 -363.835010 -363.874168 28.570 -1638.833880 -1649.409289 -1658.892833 -1524.529350 11027 gdb_11028 CC12OC1C(O)C=C2 4.30705 1.832230 1.497820 2.3518 64.73 -0.2498 -0.0095 0.2403 858.3873 0.130193 -383.726798 -383.719573 -383.718629 -383.757873 28.049 -1578.074693 -1587.761550 -1596.652097 -1470.561694 11028 gdb_11029 CC1C=CC2(C)CC12 4.03506 1.709610 1.429370 0.2222 80.10 -0.2229 0.0230 0.2459 963.7268 0.177577 -311.876370 -311.868542 -311.867598 -311.907822 31.073 -1944.598935 -1957.462870 -1968.725401 -1811.092630 11029 gdb_11030 CC1C=CC2(C)NC12 4.13776 1.756500 1.448310 1.5789 76.55 -0.2263 0.0178 0.2441 936.4632 0.166127 -327.917504 -327.909806 -327.908862 -327.948877 30.280 -1821.806719 -1833.863050 -1844.532585 -1694.628215 11030 gdb_11031 CC1C=CC2(C)OC12 4.24169 1.778910 1.459850 1.7449 72.50 -0.2411 0.0049 0.2459 916.6389 0.153266 -347.803634 -347.795981 -347.795036 -347.835048 29.646 -1762.623208 -1773.819223 -1783.895135 -1642.207996 11031 gdb_11032 CC1C=CC2(O)CC12 4.09821 1.741190 1.448320 1.2179 72.44 -0.2272 0.0185 0.2457 911.8939 0.153840 -347.797928 -347.790372 -347.789428 -347.829124 29.983 -1759.042641 -1770.299525 -1780.376065 -1638.490632 11032 gdb_11033 OC1C=CC2(O)CC12 4.17714 1.793110 1.480230 1.4220 65.17 -0.2324 0.0066 0.2390 855.4875 0.130239 -383.718937 -383.711582 -383.710638 -383.750044 28.789 -1573.141845 -1582.747125 -1591.637673 -1465.648926 11033 gdb_11034 CC12CC1C(O)CC2 3.81293 1.648210 1.383570 1.6437 73.98 -0.2478 0.0804 0.3282 969.8798 0.178128 -349.012126 -349.004264 -349.003320 -349.043685 31.278 -1893.111194 -1905.953166 -1917.215698 -1759.416009 11034 gdb_11035 CC12CC1C(O)CO2 4.05127 1.726060 1.443890 1.1770 67.31 -0.2291 0.0665 0.2956 911.7136 0.153592 -384.927576 -384.919812 -384.918868 -384.959210 29.986 -1703.722076 -1714.847810 -1724.924350 -1583.188892 11035 gdb_11036 CC12CCC(O)C1N2 3.94875 1.684400 1.394630 2.9169 70.80 -0.2401 0.0677 0.3077 945.5016 0.166755 -365.054935 -365.047167 -365.046223 -365.086507 30.408 -1771.370056 -1783.381833 -1794.051369 -1644.060402 11036 gdb_11037 CC12CCC(O)C1O2 4.04958 1.706460 1.406990 2.0328 66.73 -0.2478 0.0797 0.3275 924.9852 0.153984 -384.942793 -384.935129 -384.934185 -384.974401 29.699 -1713.270880 -1724.459365 -1734.535905 -1592.721381 11037 gdb_11038 CC1CCC2(C)CC12 3.74930 1.631330 1.369490 0.2086 81.60 -0.2524 0.0873 0.3398 1021.7998 0.201598 -313.087206 -313.079100 -313.078156 -313.118915 32.473 -2076.557803 -2091.024395 -2103.472919 -1929.841806 11038 gdb_11039 CC1CCC2(C)OC12 3.98060 1.679860 1.388960 1.7784 74.38 -0.2501 0.0904 0.3405 978.2178 0.177266 -349.018917 -349.010913 -349.009969 -349.050720 31.103 -1897.372608 -1910.125473 -1921.388005 -1763.830535 11039 gdb_11040 CC1CCC2(O)CC12 3.80861 1.657170 1.386560 1.1813 74.16 -0.2494 0.0835 0.3329 969.9154 0.177865 -349.010298 -349.002456 -349.001511 -349.041776 31.398 -1891.964108 -1904.818630 -1916.080534 -1758.218095 11040 gdb_11041 CC1COC2(C)CC12 3.97330 1.687450 1.424350 1.3172 74.35 -0.2238 0.0876 0.3114 965.6374 0.177219 -349.005611 -348.997637 -348.996693 -349.037330 31.174 -1889.022973 -1901.794664 -1913.057195 -1755.428190 11041 gdb_11042 CC1OCC2(C)CC12 4.03057 1.682220 1.425420 1.4852 74.89 -0.2466 0.0930 0.3396 964.1023 0.177367 -349.011212 -349.003272 -349.002327 -349.042872 30.977 -1892.537651 -1905.330677 -1916.592581 -1758.905844 11042 gdb_11043 CC1OCC2(C)NC12 4.12771 1.722020 1.434950 2.8572 71.71 -0.2339 0.0752 0.3092 940.5235 0.165913 -365.051879 -365.044039 -365.043095 -365.083541 30.187 -1769.452388 -1781.418985 -1792.088520 -1642.199211 11043 gdb_11044 CC1OCC2(C)OC12 4.23787 1.740510 1.443200 2.2499 67.84 -0.2505 0.0919 0.3424 921.8706 0.153018 -384.937509 -384.929702 -384.928758 -384.969238 29.542 -1709.955122 -1721.053874 -1731.130414 -1589.481552 11044 gdb_11045 CC1OCC2(O)CC12 4.11471 1.703560 1.434940 1.5656 67.55 -0.2466 0.0722 0.3187 914.5152 0.153666 -384.932306 -384.924694 -384.923750 -384.963648 29.818 -1706.690193 -1717.911309 -1727.987849 -1585.973777 11045 gdb_11046 OC1CCC2(O)CC12 3.88634 1.689500 1.404900 1.8092 67.09 -0.2512 0.0751 0.3263 916.4203 0.154360 -384.933617 -384.926005 -384.925061 -384.964967 30.171 -1707.512857 -1718.733973 -1728.810513 -1586.801461 11046 gdb_11047 CC12CC(C=C1)C=C2 3.49476 2.347480 1.978780 0.0468 74.96 -0.2180 -0.0017 0.2163 776.0562 0.155632 -310.662179 -310.655737 -310.654793 -310.692046 27.422 -1810.534775 -1822.491331 -1832.567871 -1689.404830 11047 gdb_11048 CC12OC(C=C1)C=C2 3.56965 2.478100 2.068070 1.5868 67.08 -0.2167 -0.0165 0.2002 730.0894 0.130911 -346.579210 -346.572878 -346.571934 -346.609044 26.399 -1622.137748 -1632.385597 -1641.276145 -1514.102033 11048 gdb_11049 OC12CC(C=C1)C=C2 3.53769 2.407010 2.021760 1.4108 67.31 -0.2241 -0.0056 0.2185 728.9019 0.131754 -346.585641 -346.579352 -346.578407 -346.615464 26.435 -1626.173258 -1636.448091 -1645.338011 -1518.130641 11049 gdb_11050 CC12CC(CO1)C=C2 3.44690 2.333380 1.994440 1.3398 71.35 -0.2347 0.0123 0.2470 773.9689 0.155583 -347.809956 -347.803402 -347.802458 -347.840021 27.268 -1766.590320 -1778.475968 -1788.552507 -1645.328598 11050 gdb_11051 CC12CCC(C1)C=C2 3.32258 2.218060 1.902680 0.2056 78.23 -0.2318 0.0246 0.2564 825.3443 0.179876 -311.888542 -311.881751 -311.880807 -311.918779 28.654 -1952.236975 -1965.751636 -1977.014168 -1817.968247 11051 gdb_11052 CC12CCC(O1)C=C2 3.40003 2.345720 1.985920 1.4830 70.80 -0.2422 0.0149 0.2571 777.5793 0.155630 -347.813527 -347.806917 -347.805973 -347.843695 27.333 -1768.831154 -1780.681662 -1790.758201 -1647.634066 11052 gdb_11053 CC12COC(C1)C=C2 3.45133 2.282550 1.956720 1.5777 71.01 -0.2364 0.0102 0.2466 779.7841 0.155743 -347.806215 -347.799664 -347.798720 -347.836298 27.186 -1764.242809 -1776.130339 -1786.206879 -1642.992382 11053 gdb_11054 CC12COC(O1)C=C2 3.55793 2.408230 2.043680 1.8356 63.52 -0.2444 0.0013 0.2457 732.6497 0.131485 -383.734494 -383.728135 -383.727190 -383.764497 25.818 -1582.904003 -1593.134282 -1602.024202 -1474.718314 11054 gdb_11055 CC12OCC(O1)C=C2 3.55185 2.460780 2.082930 1.3956 63.82 -0.2426 0.0028 0.2454 727.0773 0.131320 -383.737311 -383.730940 -383.729996 -383.767312 25.906 -1584.671696 -1594.894445 -1603.784992 -1476.484751 11055 gdb_11056 OC12CCC(C1)C=C2 3.35931 2.271760 1.941670 1.4797 70.62 -0.2377 0.0201 0.2578 777.6067 0.156188 -347.812584 -347.806007 -347.805063 -347.842675 27.582 -1768.239413 -1780.110629 -1790.187168 -1646.994007 11056 gdb_11057 OC12COC(C1)C=C2 3.49014 2.338630 1.997450 1.4659 63.60 -0.2418 0.0042 0.2460 732.6151 0.132007 -383.728551 -383.722225 -383.721281 -383.758463 26.108 -1579.174717 -1589.425704 -1598.316251 -1470.931924 11057 gdb_11058 CC12CC(CO1)CO2 3.36589 2.350450 1.974720 2.2090 66.46 -0.2429 0.0875 0.3304 775.3932 0.155726 -384.959049 -384.952385 -384.951441 -384.989418 26.966 -1723.471666 -1735.287661 -1745.364200 -1602.144684 11058 gdb_11059 CC12CCC(C1)OC2 3.23876 2.188820 1.853800 1.6257 73.23 -0.2353 0.0773 0.3126 832.4659 0.179792 -349.026875 -349.019944 -349.018999 -349.057410 28.521 -1902.366325 -1915.792507 -1927.054411 -1768.028570 11059 gdb_11060 CC12CCC(CC1)C2 3.10671 2.131400 1.801760 0.0484 80.19 -0.2809 0.0752 0.3561 879.6198 0.203923 -313.105903 -313.098735 -313.097791 -313.136630 29.978 -2088.290339 -2103.345535 -2115.794058 -1940.958128 11060 gdb_11061 CC12CCC(CC1)O2 3.16532 2.258330 1.874660 1.3277 72.94 -0.2487 0.0755 0.3243 831.4698 0.179882 -349.035383 -349.028383 -349.027438 -349.066105 28.620 -1907.705171 -1921.088056 -1932.349960 -1773.484761 11061 gdb_11062 CC12CCC(CO1)C2 3.23294 2.229350 1.888100 1.4775 73.51 -0.2336 0.0805 0.3141 827.2977 0.179544 -349.030187 -349.023218 -349.022274 -349.060763 28.659 -1904.444634 -1917.846972 -1929.109503 -1770.132608 11062 gdb_11063 CC12CCC(CO1)O2 3.31728 2.357670 1.964530 1.4487 66.07 -0.2474 0.0831 0.3306 779.8597 0.155721 -384.962868 -384.956125 -384.955181 -384.993361 27.099 -1725.868123 -1737.634544 -1747.711084 -1604.618952 11063 gdb_11064 CC12CCC(OC1)O2 3.32091 2.316740 1.930380 1.8077 65.86 -0.2485 0.0785 0.3271 784.7173 0.155922 -384.960508 -384.953796 -384.952852 -384.990973 26.979 -1724.387202 -1736.173076 -1746.249615 -1603.120460 11064 gdb_11065 CC12COC(C1)OC2 3.37888 2.255190 1.905630 2.5879 65.87 -0.2466 0.0757 0.3223 786.0981 0.156072 -384.953299 -384.946665 -384.945721 -384.983647 26.793 -1719.863490 -1731.698309 -1741.774849 -1598.523329 11065 gdb_11066 CC12COC(CO1)C2 3.36881 2.287720 1.941480 1.3880 66.54 -0.2392 0.0854 0.3246 781.4091 0.155548 -384.948547 -384.941844 -384.940900 -384.978916 27.131 -1716.881567 -1728.673088 -1738.749628 -1595.554584 11066 gdb_11067 OC12CCC(C1)OC2 3.27330 2.239790 1.890220 1.5764 65.87 -0.2401 0.0641 0.3042 784.7790 0.156190 -384.950042 -384.943361 -384.942417 -384.980369 27.407 -1717.819693 -1729.625020 -1739.701559 -1596.466355 11067 gdb_11068 OC12CCC(CC1)C2 3.14077 2.180080 1.837260 1.3239 72.72 -0.2512 0.0739 0.3251 831.2889 0.180368 -349.031042 -349.024125 -349.023181 -349.061558 28.863 -1904.981155 -1918.416122 -1929.678654 -1770.631478 11068 gdb_11069 OC12COC(C1)OC2 3.41422 2.309550 1.943020 1.8463 58.68 -0.2513 0.0508 0.3022 739.0723 0.132442 -420.874260 -420.867904 -420.866960 -420.904366 25.647 -1533.932573 -1544.164107 -1553.054655 -1425.555493 11069 gdb_11070 CC12CCC1(C)C2O 2.45088 2.147380 1.651640 1.2230 75.70 -0.2293 0.0731 0.3024 922.2089 0.175732 -348.982434 -348.973733 -348.972789 -349.014730 33.290 -1874.479197 -1886.794689 -1898.057220 -1741.246486 11070 gdb_11071 CC12CCC1(O)C2O 2.56047 2.199320 1.671780 2.0047 68.34 -0.2300 0.0601 0.2901 873.2564 0.152563 -384.906009 -384.897797 -384.896853 -384.937851 31.657 -1690.188589 -1701.033199 -1711.109739 -1569.785927 11071 gdb_11072 CC12COC1(C)C2O 2.50619 2.196980 1.671580 0.8987 68.28 -0.2171 0.0657 0.2828 881.4117 0.151750 -384.899225 -384.890770 -384.889826 -384.931386 31.771 -1685.931568 -1696.623694 -1706.700233 -1565.729081 11072 gdb_11073 CC12OCC1(O)C2O 2.62204 2.245300 1.690360 2.5659 61.18 -0.2211 0.0442 0.2653 833.1316 0.128403 -420.819529 -420.811530 -420.810585 -420.851256 30.224 -1499.588378 -1508.788915 -1517.678835 -1392.228490 11073 gdb_11074 CC1C2(C)CCC12C 2.12153 2.047940 1.791260 0.2303 82.84 -0.2318 0.0873 0.3192 977.3663 0.199373 -313.059015 -313.050025 -313.049081 -313.091589 34.547 -2058.867697 -2072.779571 -2085.228095 -1912.694495 11074 gdb_11075 CC1C2(C)CCC12O 2.17135 2.061790 1.828770 1.1689 75.42 -0.2342 0.0804 0.3147 930.7100 0.175714 -348.982528 -348.973752 -348.972808 -349.014969 33.445 -1874.538183 -1886.806611 -1898.069143 -1741.396461 11075 gdb_11076 CC1C2(C)COC12C 2.19374 2.140130 1.798590 1.6796 75.57 -0.2233 0.0858 0.3090 933.3987 0.175243 -348.978761 -348.969936 -348.968992 -349.011347 33.063 -1872.174357 -1884.412037 -1895.674569 -1739.123623 11076 gdb_11077 CC1C2(O)COC12C 2.22469 2.171570 1.832840 2.0213 68.31 -0.2241 0.0734 0.2975 887.2900 0.151713 -384.900285 -384.891777 -384.890833 -384.932561 31.861 -1686.596727 -1697.255595 -1707.332135 -1566.466404 11077 gdb_11078 CC1C2(O)CCC12O 2.15419 2.123000 1.835370 2.2160 68.11 -0.2177 0.0734 0.2910 890.1105 0.151933 -384.902889 -384.894305 -384.893361 -384.935263 32.354 -1688.230761 -1698.841938 -1708.918478 -1568.161934 11078 gdb_11079 OC1C2(O)CCC12O 2.22228 2.159830 1.880410 0.4288 60.82 -0.2272 0.0654 0.2926 838.6859 0.128676 -420.829988 -420.821826 -420.820882 -420.861885 30.902 -1506.151494 -1515.249747 -1524.140295 -1398.898284 11079 gdb_11080 CC12CCC1(C)CC2 2.40189 2.044400 1.990880 0.1261 81.29 -0.2508 0.0801 0.3308 915.5560 0.199869 -313.060386 -313.051848 -313.050903 -313.093594 33.177 -2059.728011 -2073.923520 -2086.371416 -1913.952651 11080 gdb_11081 CC12CCC1(C)OC2 2.51897 2.101360 2.007630 1.7137 74.24 -0.2354 0.0775 0.3129 872.3359 0.175943 -348.987352 -348.979044 -348.978100 -349.019708 31.673 -1877.565286 -1890.127389 -1901.389921 -1744.370226 11081 gdb_11082 CC12CCC1(O)CC2 2.43260 2.111380 2.041420 1.1523 74.21 -0.2429 0.0789 0.3218 867.6997 0.176120 -348.987333 -348.978909 -348.977965 -349.020508 32.181 -1877.553364 -1890.042675 -1901.305207 -1744.872233 11082 gdb_11083 CC12CCC1(O)CO2 2.55418 2.157760 2.059360 2.2300 67.23 -0.2371 0.0633 0.3004 825.5133 0.152142 -384.912168 -384.903968 -384.903024 -384.944574 30.674 -1694.053417 -1704.905557 -1714.982097 -1574.004670 11083 gdb_11084 CC12COC1(C)CO2 2.66074 2.113770 2.045900 1.6478 67.28 -0.2400 0.0671 0.3071 830.8407 0.152137 -384.911235 -384.903266 -384.902322 -384.943088 30.045 -1693.467951 -1704.465046 -1714.541586 -1573.072192 11084 gdb_11085 OC12CCC1(O)CC2 2.49937 2.158320 2.058900 2.0832 67.24 -0.2355 0.0754 0.3109 824.0884 0.152236 -384.910184 -384.901920 -384.900976 -384.942775 31.216 -1692.808439 -1703.620419 -1713.696959 -1572.875781 11085 gdb_11086 C#CC1CC(C1)C#C 6.89511 1.054000 1.038850 0.3417 77.97 -0.2538 0.0346 0.2884 1139.5681 0.128822 -309.389938 -309.381872 -309.380927 -309.422438 30.383 -1640.043717 -1649.204094 -1658.094014 -1533.936965 11086 gdb_11087 C#CC1CC(C1)C#N 7.09442 1.055420 1.035260 3.6354 72.44 -0.2725 0.0166 0.2891 1114.5839 0.118681 -325.497776 -325.490088 -325.489144 -325.530112 28.204 -1559.108861 -1567.617256 -1575.914807 -1459.276572 11087 gdb_11088 C#CC1CC(N1)C#N 7.47969 1.076610 1.052120 4.3947 68.84 -0.2596 -0.0026 0.2571 1083.2474 0.107355 -341.534376 -341.526819 -341.525875 -341.566559 27.448 -1433.471519 -1441.172937 -1448.877493 -1339.920595 11088 gdb_11089 C#CC1CC(O1)C#C 8.97331 1.069870 1.024090 1.8389 71.20 -0.2584 0.0000 0.2584 1104.3581 0.104705 -345.306827 -345.298922 -345.297978 -345.339795 28.672 -1451.557584 -1459.041256 -1466.745812 -1358.859444 11089 gdb_11090 C#CC1CC(O1)C#N 8.94707 1.075780 1.030000 4.2337 65.60 -0.2812 -0.0207 0.2605 1075.0305 0.094406 -361.411687 -361.404152 -361.403208 -361.444323 26.612 -1368.754006 -1375.580677 -1382.692236 -1282.224908 11090 gdb_11091 N#CC1CC(C1)C#N 7.12772 1.059120 1.037520 1.9867 66.84 -0.3227 -0.0033 0.3194 1086.3669 0.108433 -341.603965 -341.596632 -341.595688 -341.636169 26.106 -1477.139243 -1484.981223 -1492.685779 -1383.601497 11091 gdb_11092 N#CC1CC(N1)C#N 7.58576 1.080800 1.054760 1.4973 63.47 -0.2846 -0.0225 0.2621 1056.1518 0.096966 -357.639066 -357.631850 -357.630906 -357.671067 25.457 -1350.561265 -1357.587484 -1364.699043 -1263.273508 11092 gdb_11093 N#CC1CC(O1)C#N 9.00151 1.080020 1.033150 2.3120 60.02 -0.3145 -0.0429 0.2716 1047.3452 0.084044 -377.514314 -377.507124 -377.506180 -377.546743 24.612 -1284.549201 -1290.703182 -1297.221745 -1204.267582 11093 gdb_11094 O=CC1CC(C1)C#C 8.32342 0.967630 0.932020 2.2937 72.62 -0.2517 -0.0261 0.2256 1203.3522 0.128702 -346.567019 -346.558907 -346.557963 -346.600109 29.282 -1614.487786 -1623.618669 -1632.509217 -1508.495240 11094 gdb_11095 O=CC1CC(C1)C#N 8.35370 0.969000 0.932390 1.3871 67.02 -0.2655 -0.0403 0.2252 1175.4963 0.118505 -362.673889 -362.666137 -362.665193 -362.706871 27.157 -1532.945501 -1541.413108 -1549.710659 -1433.262559 11095 gdb_11096 O=CC1CC(N1)C#N 6.35180 1.154210 1.087650 4.1785 63.00 -0.2617 -0.0492 0.2125 1041.6401 0.107399 -378.714913 -378.707460 -378.706516 -378.747339 26.116 -1410.084259 -1417.850310 -1425.554866 -1316.429796 11096 gdb_11097 O=CC1CC(O1)C#C 7.96108 1.084380 1.020280 1.7320 64.50 -0.2519 -0.0372 0.2146 1093.1876 0.104481 -382.485567 -382.477642 -382.476697 -382.519007 27.569 -1427.042690 -1434.513184 -1442.217112 -1334.384711 11097 gdb_11098 O=CC1CC(O1)C#N 7.10365 1.142560 1.084060 4.0529 59.60 -0.2695 -0.0500 0.2196 1031.1990 0.094274 -398.587729 -398.580211 -398.579267 -398.620918 25.402 -1342.546093 -1349.382803 -1356.494363 -1256.107983 11098 gdb_11099 C#CC1CN(C1)C=O 6.26722 1.076330 1.018290 3.7525 70.13 -0.2464 0.0201 0.2665 1126.6317 0.118030 -362.633822 -362.625811 -362.624867 -362.667396 27.979 -1507.803098 -1516.108180 -1524.405731 -1408.491641 11099 gdb_11100 C1C(CN1C=O)C#N 6.26288 1.084330 1.024930 3.4926 64.83 -0.2616 0.0051 0.2667 1095.8814 0.107768 -378.739148 -378.731495 -378.730551 -378.772595 25.888 -1425.291940 -1432.932489 -1440.637045 -1332.278163 11100 gdb_11101 O=CC1CC(C1)C=O 7.43084 0.923200 0.903140 1.1827 67.06 -0.2530 -0.0448 0.2081 1233.5183 0.128581 -383.743899 -383.735769 -383.734825 -383.777724 28.117 -1588.805725 -1597.924686 -1606.815233 -1483.018375 11101 gdb_11102 O=CC1CC(N1)C=O 6.41955 1.138270 1.064150 1.4336 62.42 -0.2411 -0.0382 0.2029 1066.2682 0.117547 -399.788156 -399.780334 -399.779389 -399.821419 26.975 -1467.973219 -1476.396273 -1484.693197 -1368.210583 11102 gdb_11103 O=CC1CC(O1)C=O 6.06651 1.182120 1.123030 4.1304 59.57 -0.2517 -0.0461 0.2056 1028.0738 0.104503 -419.660228 -419.652416 -419.651472 -419.693806 26.177 -1399.968186 -1407.508962 -1415.213518 -1307.140780 11103 gdb_11104 C1C(CN1C=O)C=O 4.94875 1.155820 1.139150 3.8620 64.32 -0.2496 -0.0414 0.2082 1057.8115 0.118148 -399.811727 -399.803839 -399.802895 -399.845464 26.627 -1482.764234 -1491.145872 -1499.443423 -1383.299037 11104 gdb_11105 CN=C1CC(O1)C#C 5.80388 1.157260 1.065150 1.8745 71.46 -0.2533 0.0097 0.2631 1113.0377 0.117007 -362.619302 -362.611101 -362.610157 -362.652453 28.972 -1498.691667 -1506.877522 -1515.175074 -1399.114774 11105 gdb_11106 CN=C1CC(O1)C#N 5.81778 1.162220 1.070360 2.9085 66.13 -0.2711 -0.0120 0.2591 1085.5194 0.106624 -378.722570 -378.714725 -378.713781 -378.755479 26.986 -1414.889095 -1422.409163 -1430.113719 -1321.537719 11106 gdb_11107 CN=C1CC(O1)C=O 4.63910 1.296930 1.139080 3.0200 65.55 -0.2555 -0.0401 0.2154 1052.2451 0.116877 -399.795399 -399.787203 -399.786259 -399.829079 27.754 -1472.518267 -1480.706632 -1489.004183 -1373.017302 11107 gdb_11108 CCC1CC(O1)=NC 4.60541 1.161900 0.993530 2.3292 75.41 -0.2446 0.0349 0.2795 1232.9533 0.164367 -365.070146 -365.061169 -365.060225 -365.104345 31.634 -1780.915095 -1792.168214 -1802.837750 -1655.253908 11108 gdb_11109 CN=C1CC(CO)O1 4.60509 1.193160 1.014170 0.8615 68.00 -0.2528 0.0256 0.2784 1160.0712 0.141311 -400.991004 -400.982448 -400.981503 -401.024814 30.032 -1594.919545 -1604.659112 -1614.142028 -1482.129195 11109 gdb_11110 CCC1CC(C1)C#C 6.62484 0.967340 0.910130 0.9084 82.14 -0.2528 0.0514 0.3042 1318.8194 0.176002 -311.832788 -311.823946 -311.823002 -311.866221 33.064 -1917.250838 -1929.478478 -1940.741010 -1784.987629 11110 gdb_11111 CCC1CC(C1)C#N 6.64300 0.969530 0.911460 4.4027 76.56 -0.3021 0.0305 0.3326 1289.2959 0.165902 -327.941636 -327.933173 -327.932229 -327.974933 30.878 -1836.949766 -1848.526052 -1859.195588 -1710.978590 11111 gdb_11112 CCC1CC(N1)C#N 6.70251 1.004530 0.936190 5.0716 73.00 -0.2477 0.0176 0.2653 1247.3534 0.154438 -343.980062 -343.971722 -343.970778 -344.013187 30.242 -1712.458256 -1723.222545 -1733.299085 -1592.756521 11112 gdb_11113 CCC1CC(O1)C#C 6.21875 1.057120 0.975290 1.7142 74.85 -0.2518 0.0249 0.2767 1226.3434 0.152004 -347.756606 -347.747954 -347.747010 -347.790414 31.363 -1733.112715 -1743.681849 -1753.758388 -1614.199759 11113 gdb_11114 CCC1CC(O1)C#N 6.12849 1.065180 0.983900 4.4542 69.41 -0.2769 0.0033 0.2802 1194.6071 0.141745 -363.862563 -363.854283 -363.853338 -363.896054 29.314 -1650.997514 -1660.910901 -1670.393817 -1538.263012 11114 gdb_11115 CCN1CC(C1)C#N 6.22858 1.004140 0.957440 3.7111 74.08 -0.2341 0.0242 0.2583 1240.2915 0.154218 -343.977789 -343.969527 -343.968583 -344.010838 29.822 -1711.031928 -1721.845163 -1731.921702 -1591.282503 11115 gdb_11116 COC1CC(C1)C#C 5.39303 1.071060 1.029650 0.9078 74.76 -0.2463 0.0504 0.2967 1189.7421 0.152063 -347.749126 -347.740527 -347.739583 -347.782566 31.384 -1728.418947 -1739.021339 -1749.097879 -1609.275068 11116 gdb_11117 COC1CC(C1)C#N 5.51905 1.067980 1.027550 3.6627 69.56 -0.2641 0.0308 0.2949 1165.8178 0.141907 -363.857685 -363.849462 -363.848518 -363.890950 29.238 -1647.936525 -1657.885681 -1667.369224 -1535.060206 11117 gdb_11118 OCC1CC(C1)C#C 6.74298 0.983370 0.923410 1.7306 74.89 -0.2531 0.0499 0.3030 1247.9253 0.152536 -347.753545 -347.744924 -347.743980 -347.786827 31.780 -1731.191909 -1741.780496 -1751.857036 -1611.948884 11118 gdb_11119 OCC1CC(C1)C#N 6.73871 0.987920 0.926470 4.9825 69.39 -0.2798 0.0290 0.3088 1216.8873 0.142449 -363.862245 -363.854018 -363.853073 -363.895355 29.573 -1650.797966 -1660.744612 -1670.227528 -1537.824384 11119 gdb_11120 OCC1CC(N1)C#N 6.67614 1.036370 0.961710 5.8908 65.87 -0.2479 0.0165 0.2645 1167.7934 0.131156 -379.900713 -379.892679 -379.891734 -379.933511 28.806 -1526.332811 -1535.511385 -1544.401305 -1419.540820 11120 gdb_11121 OCC1CC(O1)C#C 6.50251 1.078350 0.986640 2.4149 67.49 -0.2564 0.0134 0.2698 1155.0544 0.129161 -383.678154 -383.669994 -383.669049 -383.711350 29.598 -1547.550146 -1556.650281 -1565.540201 -1441.368093 11121 gdb_11122 OCC1CC(O1)C#N 6.49875 1.076890 0.988030 3.5396 62.08 -0.2746 -0.0081 0.2665 1130.0999 0.118736 -399.783042 -399.775184 -399.774240 -399.816189 27.655 -1464.764138 -1473.164601 -1481.462153 -1364.928711 11122 gdb_11123 CCC1CC(C1)C=O 6.08712 0.930880 0.879380 3.1354 76.41 -0.2440 -0.0176 0.2264 1348.8174 0.175835 -349.010843 -349.001948 -349.001004 -349.045093 31.910 -1892.306100 -1904.499855 -1915.762387 -1760.299542 11123 gdb_11124 CCC1CC(O1)C=O 6.33519 1.035060 0.961610 2.1374 68.76 -0.2427 -0.0303 0.2124 1228.9511 0.151763 -384.935917 -384.927235 -384.926291 -384.970310 30.259 -1708.956128 -1719.505809 -1729.582349 -1590.154242 11124 gdb_11125 CCC1CN(C1)C=O 6.55830 0.970780 0.906290 4.4213 74.51 -0.2381 0.0284 0.2664 1301.3676 0.165248 -365.079259 -365.070452 -365.069508 -365.114166 30.588 -1786.633585 -1797.993380 -1808.662916 -1661.416674 11125 gdb_11126 COC1CC(C1)C=O 6.61410 0.963480 0.917210 2.8786 69.88 -0.2487 -0.0210 0.2276 1264.8314 0.151926 -384.926844 -384.918218 -384.917274 -384.960796 30.289 -1703.262739 -1713.847561 -1723.924100 -1584.184121 11126 gdb_11127 COC1CN(C1)C=O 7.27236 1.004710 0.933610 4.8966 68.15 -0.2413 0.0246 0.2659 1228.0225 0.141236 -400.993126 -400.984576 -400.983632 -401.027708 28.994 -1596.251119 -1605.994451 -1615.477995 -1483.945206 11127 gdb_11128 OCC1CC(C1)C=O 6.10596 0.940930 0.894940 3.1956 69.47 -0.2454 -0.0218 0.2236 1277.6353 0.152567 -384.931331 -384.922736 -384.921792 -384.965227 30.522 -1706.078372 -1716.682646 -1726.759186 -1586.964613 11128 gdb_11129 OCC1CC(O1)C=O 6.63987 1.051340 0.968130 1.3214 61.36 -0.2506 -0.0374 0.2132 1159.6378 0.128836 -420.857110 -420.848881 -420.847937 -420.891016 28.570 -1523.170793 -1532.227003 -1541.117551 -1417.178248 11129 gdb_11130 C1C(CN1C=O)CO 6.59358 0.989880 0.926240 4.2563 67.33 -0.2390 0.0278 0.2668 1224.0619 0.141864 -400.999723 -400.991159 -400.990215 -401.034337 29.270 -1600.390796 -1610.125343 -1619.608887 -1488.104963 11130 gdb_11131 CCC1CC(C1)OC 5.94045 0.941960 0.893010 1.0550 79.25 -0.2427 0.0859 0.3286 1392.6622 0.199259 -350.191571 -350.182239 -350.181295 -350.225818 33.991 -2005.371927 -2019.068566 -2031.517089 -1859.992524 11131 gdb_11132 CCC1CC(CC)C1 5.88500 0.875330 0.825050 0.0760 86.22 -0.2768 0.0888 0.3656 1519.2786 0.223179 -314.276853 -314.267264 -314.266319 -314.311385 35.627 -2195.220382 -2210.533484 -2224.167372 -2036.904882 11132 gdb_11133 CCC1CC(CC)O1 3.73795 1.157010 1.002080 1.4671 78.97 -0.2394 0.0879 0.3273 1291.1598 0.199324 -350.206204 -350.196836 -350.195892 -350.240839 34.021 -2014.554266 -2028.228315 -2040.676838 -1869.418337 11133 gdb_11134 CCC1CC(CO)C1 6.05664 0.877810 0.828370 1.2217 79.08 -0.2606 0.0774 0.3380 1453.3247 0.199779 -350.197067 -350.187699 -350.186755 -350.231443 34.332 -2008.820716 -2022.494765 -2034.943289 -1863.522262 11134 gdb_11135 CCC1CC(CO)O1 3.58485 1.232730 1.050820 2.5687 71.41 -0.2462 0.0716 0.3177 1195.2419 0.176536 -386.127953 -386.119076 -386.118132 -386.162097 32.257 -1829.117826 -1841.322249 -1852.584781 -1696.788729 11135 gdb_11136 COC1CC(C1)OC 6.12381 0.993540 0.946500 0.3662 72.84 -0.2411 0.0812 0.3223 1297.6876 0.175282 -386.107357 -386.098286 -386.097342 -386.141404 32.373 -1816.193651 -1828.276337 -1839.538868 -1683.803685 11136 gdb_11137 COC1CC(CO)C1 6.41972 0.915290 0.864020 1.6861 72.53 -0.2444 0.0760 0.3204 1365.0142 0.175883 -386.113523 -386.104401 -386.103457 -386.147729 32.700 -1820.062872 -1832.113554 -1843.376086 -1687.772679 11137 gdb_11138 OCC1CC(CO)C1 6.21790 0.881300 0.832760 1.8134 71.99 -0.2604 0.0731 0.3335 1386.5465 0.176362 -386.117347 -386.108194 -386.107250 -386.151591 33.045 -1822.462466 -1834.493696 -1845.756228 -1690.196119 11138 gdb_11139 OCC1CC(CO)O1 3.55278 1.281460 1.081970 2.1763 64.02 -0.2543 0.0541 0.3085 1117.9249 0.153507 -422.049130 -422.040646 -422.039701 -422.082925 30.674 -1643.322452 -1653.995752 -1664.071664 -1523.889291 11139 gdb_11140 N=C1OC(C=C1)C#C 4.96773 1.516990 1.286570 3.0680 68.44 -0.2563 -0.0375 0.2188 914.3501 0.095493 -361.443065 -361.436211 -361.435267 -361.474265 25.698 -1388.443984 -1395.697988 -1402.809547 -1301.013782 11140 gdb_11141 [NH2+]=C1O[C-](C=C1)C#N 6.02118 1.411470 1.144550 6.2506 68.57 -0.2112 -0.0269 0.1844 951.6972 0.085426 -377.565539 -377.558737 -377.557793 -377.596462 25.183 -1316.693350 -1323.090804 -1329.609367 -1235.466702 11141 gdb_11142 O=C1CC(C=C1)C#C 5.27816 1.356340 1.173490 3.0388 70.13 -0.2435 -0.0521 0.1914 981.0909 0.106723 -345.403191 -345.396017 -345.395073 -345.434983 26.734 -1512.026861 -1519.969243 -1527.673798 -1418.590771 11142 gdb_11143 O=C1CC(C=C1)C#N 5.27912 1.367720 1.179640 2.9462 64.83 -0.2618 -0.0700 0.1918 953.6675 0.096479 -361.509419 -361.502624 -361.501680 -361.540982 24.636 -1430.081716 -1437.372743 -1444.484302 -1342.879300 11143 gdb_11144 O=C1NC(C=C1)C#C 4.89054 1.480230 1.265410 3.8073 65.98 -0.2505 -0.0357 0.2148 921.3268 0.095656 -361.467361 -361.460299 -361.459355 -361.498840 26.268 -1403.689942 -1410.813424 -1417.924984 -1316.434816 11144 gdb_11145 O=C1OC(C=C1)C#C 5.04435 1.517060 1.289220 4.5306 62.39 -0.2753 -0.0525 0.2227 894.8728 0.083354 -381.344039 -381.337348 -381.336404 -381.375136 24.692 -1338.575216 -1345.042951 -1351.561515 -1257.817945 11145 gdb_11146 N=C1CN=C(N1)C#C 6.09574 1.386670 1.137610 3.6210 70.32 -0.2349 -0.0439 0.1910 975.6267 0.095891 -357.631921 -357.624752 -357.623807 -357.663379 26.514 -1346.077714 -1353.133425 -1360.244357 -1258.449219 11146 gdb_11147 N=C1CN=C(N1)C#N 6.12677 1.390680 1.141400 2.5729 64.29 -0.2580 -0.0701 0.1879 950.0150 0.085342 -373.731295 -373.724438 -373.723494 -373.762600 24.631 -1259.831622 -1266.193935 -1272.712499 -1178.484492 11147 gdb_11148 C#CC1=CNC(=O)C1 6.78137 1.274960 1.080350 2.6554 71.97 -0.2115 -0.0296 0.1819 1008.2909 0.095350 -361.482406 -361.475279 -361.474335 -361.513688 26.768 -1413.130815 -1420.213509 -1427.325069 -1325.752069 11148 gdb_11149 C1C(=CNC1=O)C#N 6.81800 1.280180 1.085040 3.5915 65.32 -0.2432 -0.0534 0.1898 980.1159 0.085316 -377.587813 -377.581121 -377.580177 -377.618883 24.397 -1330.670485 -1337.136965 -1343.655529 -1249.536081 11149 gdb_11150 C#CC1=CCC(=O)C1 5.94726 1.283810 1.069750 2.2653 73.35 -0.2408 -0.0318 0.2090 1033.2167 0.105875 -345.408733 -345.401430 -345.400486 -345.440552 27.247 -1515.504516 -1523.365949 -1531.070504 -1422.085369 11150 gdb_11151 C1C=C(CC1=O)C#N 5.98426 1.286580 1.072880 2.7311 66.79 -0.2654 -0.0571 0.2083 1006.4012 0.095624 -361.512854 -361.505918 -361.504973 -361.544500 25.119 -1432.237209 -1439.439758 -1446.550690 -1345.086877 11151 gdb_11152 C#CC1=CCC(=O)N1 5.86943 1.364490 1.114710 3.1285 70.12 -0.2200 -0.0364 0.1836 986.3347 0.095062 -361.479296 -361.472146 -361.471202 -361.510638 26.809 -1411.179262 -1418.247524 -1425.359083 -1323.838167 11152 gdb_11153 C1C=C(NC1=O)C#N 5.91358 1.367600 1.118370 2.1411 63.86 -0.2466 -0.0616 0.1850 960.1125 0.084672 -377.580878 -377.574071 -377.573127 -377.612074 24.759 -1326.318710 -1332.713027 -1339.231590 -1245.263373 11153 gdb_11154 C#CC1=NCC(=O)N1 6.14198 1.389990 1.141460 2.9044 64.87 -0.2539 -0.0523 0.2016 953.9054 0.083899 -377.535723 -377.528858 -377.527914 -377.566843 25.312 -1297.983541 -1304.341462 -1310.860026 -1216.880513 11154 gdb_11155 C#CC1=NCC(=O)O1 6.10981 1.444220 1.176610 2.1429 60.89 -0.2812 -0.0617 0.2195 920.9153 0.071492 -397.409737 -397.403154 -397.402210 -397.440657 23.905 -1231.197131 -1236.843457 -1242.769024 -1156.706165 11155 gdb_11156 N=C1OCC(=C1)C#C 6.60101 1.312560 1.102460 3.2492 75.17 -0.2448 -0.0615 0.1833 999.0942 0.095785 -361.456419 -361.449522 -361.448578 -361.487520 25.761 -1396.823739 -1404.050760 -1411.162319 -1309.331414 11156 gdb_11157 N=C1OCC(=C1)C#N 6.53039 1.321460 1.106730 2.0880 68.10 -0.2715 -0.0872 0.1843 972.0673 0.085465 -377.557380 -377.550840 -377.549896 -377.588313 23.673 -1311.573504 -1318.135365 -1324.653929 -1230.353131 11157 gdb_11158 C#CC1=CC(=O)CC1 5.70140 1.304500 1.075630 3.6356 76.83 -0.2410 -0.0700 0.1711 1029.6762 0.106805 -345.416484 -345.409240 -345.408296 -345.448222 26.809 -1520.368338 -1528.266794 -1535.971350 -1426.898363 11158 gdb_11159 C1CC(=O)C=C1C#N 5.65406 1.312410 1.079290 2.4350 69.27 -0.2631 -0.0948 0.1684 1003.0939 0.096422 -361.517779 -361.510872 -361.509928 -361.549374 24.789 -1435.327691 -1442.548437 -1449.659997 -1348.145356 11159 gdb_11160 C#CC1=CC(=O)NC1 6.43302 1.302260 1.090410 4.1320 71.61 -0.2486 -0.0578 0.1909 1001.2701 0.095650 -361.481296 -361.474070 -361.473125 -361.512925 26.454 -1412.434280 -1419.454851 -1426.565783 -1325.273280 11160 gdb_11161 N=C1CC(CO1)C#C 5.88786 1.293220 1.105700 2.6137 68.76 -0.2627 0.0205 0.2832 1025.9506 0.119403 -362.650288 -362.642959 -362.642015 -362.682023 27.392 -1518.135661 -1526.868704 -1535.166256 -1417.670215 11161 gdb_11162 N=C1CC(CO1)C#N 3.86961 1.572370 1.412650 4.2676 62.79 -0.2755 0.0012 0.2767 893.2892 0.109047 -378.754559 -378.747606 -378.746662 -378.786247 25.224 -1434.962481 -1443.042287 -1450.746842 -1340.844916 11162 gdb_11163 N=C1CCC(O1)C#C 3.94831 1.580850 1.385900 2.9421 67.91 -0.2616 0.0221 0.2837 918.1805 0.119305 -362.649501 -362.642234 -362.641290 -362.681259 27.293 -1517.641812 -1526.413760 -1534.711311 -1417.190798 11163 gdb_11164 N=C1CCC(O1)C#N 4.01062 1.585470 1.385780 3.5520 62.93 -0.2824 0.0017 0.2841 895.5916 0.108807 -378.753966 -378.747019 -378.746075 -378.785588 25.357 -1434.590368 -1442.673939 -1450.378494 -1340.431388 11164 gdb_11165 N=C1COC(O1)C#C 4.13255 1.634070 1.433680 1.8403 60.53 -0.2735 0.0095 0.2830 868.2547 0.095135 -398.566780 -398.559740 -398.558796 -398.598435 25.679 -1329.400407 -1336.537067 -1343.648626 -1241.999698 11165 gdb_11166 N=C1COC(O1)C#N 4.18110 1.641900 1.438380 2.4046 55.72 -0.2964 -0.0107 0.2858 845.2736 0.084543 -414.668982 -414.662240 -414.661296 -414.700493 23.844 -1244.928910 -1251.363388 -1257.881951 -1163.815214 11166 gdb_11167 N=C1NC(CO1)C#C 3.97153 1.615130 1.413170 3.3138 64.61 -0.2366 0.0221 0.2587 891.3132 0.108362 -378.702343 -378.695205 -378.694260 -378.733917 26.648 -1402.196471 -1410.160188 -1417.864116 -1308.007370 11167 gdb_11168 N=C1NC(CO1)C#N 4.05000 1.614270 1.413830 3.6249 59.78 -0.2557 0.0009 0.2566 869.2326 0.097832 -394.806673 -394.799852 -394.798908 -394.838091 24.750 -1319.060314 -1326.333770 -1333.445330 -1231.150695 11168 gdb_11169 N=C1OCC(O1)C#C 4.23813 1.609710 1.406680 4.1366 61.04 -0.2590 0.0083 0.2673 877.5577 0.095579 -398.576323 -398.569320 -398.568375 -398.608012 25.472 -1335.388725 -1342.548603 -1349.659535 -1248.009352 11169 gdb_11170 N=C1OCC(O1)C#N 4.31636 1.612010 1.406840 4.5939 56.17 -0.2795 -0.0140 0.2655 855.2710 0.085078 -414.678492 -414.671819 -414.670875 -414.710001 23.552 -1250.896521 -1257.374296 -1263.892860 -1169.781570 11170 gdb_11171 O=C1CC(CN1)C#C 5.63969 1.286320 1.094940 3.3382 67.51 -0.2434 0.0276 0.2710 1028.5656 0.119703 -362.676625 -362.669203 -362.668259 -362.708422 27.758 -1534.662366 -1543.337050 -1551.634602 -1434.235825 11171 gdb_11172 O=C1CC(CN1)C#N 5.62759 1.295660 1.100920 2.9458 62.44 -0.2607 0.0109 0.2717 1000.0904 0.109444 -378.782980 -378.775917 -378.774973 -378.814608 25.676 -1452.796914 -1460.807694 -1468.512250 -1358.641699 11172 gdb_11173 O=C1CC(CO1)C#C 5.90917 1.292290 1.107940 3.8040 63.43 -0.2671 0.0051 0.2722 1005.4596 0.107264 -382.552229 -382.545062 -382.544118 -382.583868 26.422 -1468.873695 -1476.819841 -1484.524397 -1375.085572 11173 gdb_11174 O=C1CC(CO1)C#N 5.88174 1.301840 1.113820 1.4464 58.46 -0.2888 -0.0118 0.2770 977.4224 0.096959 -398.657221 -398.650405 -398.649461 -398.688699 24.370 -1386.152948 -1393.430170 -1400.541730 -1298.641171 11174 gdb_11175 O=C1CCC(C1)C#C 3.55127 1.551400 1.401710 2.6372 69.49 -0.2399 -0.0184 0.2215 935.9521 0.130019 -346.606448 -346.598917 -346.597972 -346.638532 28.506 -1639.229838 -1648.725304 -1657.615224 -1532.606019 11175 gdb_11176 O=C1CCC(C1)C#N 3.67443 1.535330 1.386370 3.9931 64.53 -0.2558 -0.0336 0.2222 918.3859 0.119722 -362.713622 -362.706432 -362.705488 -362.745571 26.452 -1557.878316 -1566.698583 -1574.996134 -1457.547157 11176 gdb_11177 O=C1CCC(N1)C#C 3.88500 1.538810 1.340740 3.4532 66.75 -0.2437 0.0214 0.2652 932.6668 0.119674 -362.675655 -362.668274 -362.667330 -362.707572 27.640 -1534.053682 -1542.754094 -1551.051646 -1433.702443 11177 gdb_11178 O=C1CCC(O1)C#C 3.97398 1.584910 1.385270 4.1984 62.76 -0.2690 0.0079 0.2768 900.0279 0.107131 -382.551415 -382.544295 -382.543351 -382.583090 26.337 -1468.362902 -1476.338542 -1484.043097 -1374.597370 11178 gdb_11179 O=C1CCC(O1)C#N 4.04269 1.587180 1.383070 4.5518 57.88 -0.2888 -0.0110 0.2778 878.3706 0.096619 -398.655060 -398.648254 -398.647309 -398.686613 24.414 -1384.796901 -1392.080398 -1399.191330 -1297.332187 11179 gdb_11180 O=C1CNC(C1)C#C 3.64127 1.579170 1.435330 2.5975 66.15 -0.2428 -0.0217 0.2212 906.4205 0.118777 -362.643539 -362.636137 -362.635193 -362.675470 27.761 -1513.900603 -1522.587838 -1530.885389 -1413.558149 11180 gdb_11181 O=C1CNC(C1)C#N 3.74517 1.569120 1.425860 3.1680 61.28 -0.2619 -0.0373 0.2246 887.4442 0.108363 -378.749899 -378.742818 -378.741873 -378.781693 25.807 -1432.038289 -1440.037774 -1447.741702 -1337.987240 11181 gdb_11182 O=C1COC(C1)C#C 3.71633 1.592650 1.438180 1.6850 62.53 -0.2487 -0.0298 0.2189 889.7967 0.105890 -382.520362 -382.513066 -382.512122 -382.552295 26.911 -1448.876865 -1456.742063 -1464.446619 -1355.273230 11182 gdb_11183 O=C1COC(C1)C#N 3.85195 1.573880 1.421220 3.0454 57.72 -0.2671 -0.0466 0.2205 873.4173 0.095460 -398.624994 -398.618010 -398.617066 -398.656812 24.965 -1365.930216 -1373.102016 -1380.213576 -1278.631791 11183 gdb_11184 O=C1COC(O1)C#C 4.20575 1.628300 1.422590 2.7972 55.70 -0.2822 -0.0063 0.2760 853.4151 0.082910 -418.467533 -418.460640 -418.459696 -418.499117 24.719 -1279.392960 -1285.733311 -1292.251874 -1198.685262 11184 gdb_11185 O=C1COC(O1)C#N 4.26279 1.634310 1.427130 2.9868 50.97 -0.3043 -0.0273 0.2770 830.6433 0.072328 -434.568646 -434.562061 -434.561117 -434.600056 22.888 -1194.238106 -1199.882549 -1205.808117 -1119.798596 11185 gdb_11186 O=C1NC(CO1)C#C 4.13822 1.586150 1.387010 4.6049 59.45 -0.2723 0.0146 0.2869 881.0578 0.096391 -398.609525 -398.602547 -398.601602 -398.641065 25.530 -1356.223279 -1363.398844 -1370.509776 -1268.750407 11186 gdb_11187 O=C1NCC(N1)C#C 4.03553 1.580720 1.382250 3.7572 63.17 -0.2518 0.0271 0.2788 897.4376 0.108849 -378.732250 -378.725082 -378.724138 -378.763741 26.865 -1420.963383 -1428.908274 -1436.612830 -1326.722198 11187 gdb_11188 O=C1NCC(N1)C#N 4.09570 1.586520 1.388900 4.3166 58.30 -0.2687 0.0060 0.2747 873.0252 0.098396 -394.837229 -394.830394 -394.829450 -394.868548 24.916 -1338.234479 -1345.499150 -1352.610710 -1250.262737 11188 gdb_11189 O=C1NCC(O1)C#C 5.31069 1.430690 1.195520 4.8037 60.28 -0.2682 0.0098 0.2780 943.7013 0.096147 -398.609447 -398.602419 -398.601475 -398.640965 25.717 -1356.174333 -1363.318523 -1370.430083 -1268.687656 11189 gdb_11190 O=C1NCC(O1)C#N 5.28108 1.444630 1.205900 4.8246 55.27 -0.2869 -0.0135 0.2735 915.7375 0.085674 -414.711880 -414.705162 -414.704217 -414.743292 23.794 -1271.847791 -1278.297329 -1284.815265 -1190.671972 11190 gdb_11191 O=C1OCC(O1)C#C 4.41269 1.584380 1.377260 4.9646 56.08 -0.2942 -0.0002 0.2940 867.9362 0.083689 -418.484351 -418.477512 -418.476567 -418.516061 24.299 -1289.946406 -1296.320642 -1302.838578 -1209.317775 11191 gdb_11192 O=C1OCC(O1)C#N 4.49909 1.584720 1.374070 4.6964 51.30 -0.3177 -0.0237 0.2940 846.5870 0.073188 -434.585489 -434.578976 -434.578032 -434.617020 22.388 -1204.807240 -1210.496864 -1216.422431 -1130.443658 11192 gdb_11193 N=C1OCC(C=O)=C1 6.58340 1.300870 1.093680 0.3271 67.47 -0.2641 -0.0948 0.1693 993.7998 0.096101 -398.632143 -398.625328 -398.624384 -398.663482 24.445 -1370.416278 -1377.694127 -1384.805686 -1282.817276 11193 gdb_11194 C1CC(=O)C=C1C=O 5.81168 1.277150 1.060620 0.5692 68.12 -0.2540 -0.0996 0.1544 1028.3280 0.106946 -382.590930 -382.583730 -382.582786 -382.622992 25.606 -1493.158921 -1501.084359 -1508.788915 -1399.636234 11194 gdb_11195 N=C1CN=C(N1)C=O 6.51651 1.315510 1.101980 3.7117 63.38 -0.2462 -0.0877 0.1586 990.6901 0.095612 -394.802386 -394.795153 -394.794209 -394.834320 25.562 -1316.370182 -1323.385106 -1330.496665 -1228.784359 11195 gdb_11196 C1C=C(CC1=O)C=O 5.00139 1.349640 1.076830 3.3768 66.35 -0.2537 -0.0691 0.1847 1016.5036 0.106166 -382.587232 -382.580050 -382.579106 -382.619259 25.886 -1490.838392 -1498.775126 -1506.479682 -1397.293743 11196 gdb_11197 C1C=C(NC1=O)C=O 4.81551 1.480280 1.140170 3.5942 63.96 -0.2389 -0.0770 0.1619 958.2576 0.095610 -398.660498 -398.653589 -398.652645 -398.691875 25.231 -1388.209295 -1395.428159 -1402.539718 -1300.634139 11197 gdb_11198 C1C(=CNC1=O)C=O 5.60167 1.338640 1.087650 4.3210 65.74 -0.2413 -0.0598 0.1815 990.3572 0.095968 -398.664270 -398.657383 -398.656439 -398.695638 25.048 -1390.576259 -1397.808928 -1404.920487 -1302.995456 11198 gdb_11199 C1C(=O)NC(=N1)C=O 6.57421 1.317370 1.104940 2.0775 57.91 -0.2627 -0.0942 0.1685 968.4270 0.083617 -414.706037 -414.699100 -414.698156 -414.737642 24.385 -1268.181256 -1274.493369 -1281.011933 -1187.126546 11199 gdb_11200 C1C(=O)OC(=N1)C=O 6.50771 1.366520 1.137310 0.7636 53.54 -0.2851 -0.1017 0.1834 935.5491 0.071329 -434.582126 -434.575484 -434.574540 -434.613476 22.996 -1202.696927 -1208.305603 -1214.231170 -1128.219766 11200 gdb_11201 [NH2+]=C1O[C-](C=O)C=C1 4.90416 1.516450 1.159330 5.2676 69.60 -0.2077 -0.0399 0.1678 954.3623 0.096207 -398.643887 -398.636929 -398.635985 -398.675032 25.802 -1377.785743 -1384.973859 -1392.085418 -1290.065005 11201 gdb_11202 O=CC1CC(=O)C=C1 5.03976 1.373190 1.202820 2.6835 64.65 -0.2496 -0.0553 0.1943 960.4716 0.106588 -382.581994 -382.574811 -382.573867 -382.614383 25.508 -1487.551500 -1495.487606 -1503.192162 -1394.234009 11202 gdb_11203 N=C1CC(CO1)C=O 4.42932 1.386770 1.231080 2.2392 63.07 -0.2622 -0.0362 0.2260 972.1539 0.119137 -399.826346 -399.818919 -399.817975 -399.859041 26.277 -1491.937788 -1500.608707 -1508.906259 -1391.818727 11203 gdb_11204 N=C1CCC(O1)C=O 3.43855 1.812160 1.506040 4.2440 62.69 -0.2569 -0.0389 0.2179 864.5879 0.119154 -399.827614 -399.820373 -399.819429 -399.859791 26.095 -1492.733469 -1501.521105 -1509.818657 -1392.289359 11204 gdb_11205 N=C1COC(O1)C=O 4.82910 1.449890 1.236020 1.0086 56.57 -0.2614 -0.0524 0.2090 929.8581 0.094657 -435.745310 -435.738037 -435.737093 -435.778022 24.934 -1304.753736 -1311.743559 -1318.855118 -1217.760281 11205 gdb_11206 N=C1NC(CO1)C=O 3.58282 1.807900 1.432940 4.5172 59.45 -0.2394 -0.0469 0.1926 860.9910 0.108115 -415.881901 -415.874800 -415.873856 -415.913798 25.479 -1378.194879 -1386.181186 -1393.885742 -1283.952440 11206 gdb_11207 N=C1OCC(O1)C=O 4.71410 1.511730 1.344940 2.6155 55.47 -0.2632 -0.0556 0.2076 888.6452 0.095370 -435.756849 -435.749838 -435.748894 -435.789019 24.431 -1311.994562 -1319.148792 -1326.260352 -1224.660997 11207 gdb_11208 O=CC1CC(=O)CN1 3.88240 1.530210 1.426650 2.4341 61.11 -0.2397 -0.0408 0.1989 900.7210 0.118619 -399.824021 -399.816658 -399.815714 -399.856342 26.545 -1490.478830 -1499.189910 -1507.487461 -1390.125080 11208 gdb_11209 O=CC1CC(=O)CO1 3.63005 1.629560 1.337520 2.3105 57.45 -0.2549 -0.0478 0.2071 901.0728 0.105583 -419.700088 -419.692741 -419.691796 -419.732697 25.858 -1424.980695 -1432.813263 -1440.517191 -1331.545233 11209 gdb_11210 O=CC1CCC(=O)C1 5.16502 1.206690 1.029820 1.7309 66.18 -0.2474 -0.0309 0.2165 1085.2912 0.129834 -383.785617 -383.778021 -383.777077 -383.818324 27.461 -1614.984145 -1624.438196 -1633.328743 -1508.495240 11210 gdb_11211 O=CC1CCC(=O)N1 4.00572 1.536020 1.195950 4.4496 62.40 -0.2481 -0.0404 0.2077 964.8983 0.119395 -399.855995 -399.848579 -399.847634 -399.888304 26.614 -1510.542802 -1519.220624 -1527.517548 -1410.181523 11211 gdb_11212 O=CC1CCC(=O)O1 4.43986 1.478500 1.302800 2.5286 57.35 -0.2706 -0.0499 0.2207 917.3842 0.106866 -419.731473 -419.724313 -419.723369 -419.763767 25.297 -1444.675065 -1452.624977 -1460.329532 -1351.041937 11212 gdb_11213 O=CC1CNC(=O)C1 4.54320 1.348450 1.181480 2.9921 62.12 -0.2507 -0.0328 0.2179 988.0883 0.119499 -399.853266 -399.845746 -399.844802 -399.886068 26.600 -1508.830330 -1517.442891 -1525.740443 -1408.778413 11213 gdb_11214 O=CC1CNC(=O)N1 3.57660 1.785090 1.414570 5.1737 58.04 -0.2543 -0.0429 0.2115 863.5762 0.108671 -415.912620 -415.905528 -415.904584 -415.944375 25.620 -1397.471328 -1405.463283 -1413.167838 -1303.139783 11214 gdb_11215 O=CC1CNC(=O)O1 4.73245 1.494750 1.324590 3.2891 54.14 -0.2718 -0.0505 0.2213 889.9510 0.096024 -435.790242 -435.783232 -435.782288 -435.822224 24.601 -1332.948970 -1340.103828 -1347.215387 -1245.497433 11215 gdb_11216 O=CC1COC(=O)C1 4.62379 1.361370 1.205170 2.4794 58.05 -0.2683 -0.0427 0.2256 963.2626 0.106954 -419.728054 -419.720764 -419.719820 -419.760779 25.333 -1442.529612 -1450.397947 -1458.102503 -1349.166940 11216 gdb_11217 O=CC1COC(=O)N1 3.66282 1.793900 1.422170 5.3940 54.40 -0.2690 -0.0529 0.2161 845.9481 0.096206 -435.789161 -435.782244 -435.781300 -435.820974 24.340 -1332.270633 -1339.483849 -1346.595408 -1244.713047 11217 gdb_11218 O=CC1COC(=O)O1 4.84563 1.499810 1.326050 3.5900 50.62 -0.2840 -0.0621 0.2219 875.4769 0.083483 -455.664350 -455.657522 -455.656578 -455.696451 23.260 -1266.221546 -1272.602057 -1279.120621 -1185.582247 11218 gdb_11219 O=CC1OCC(=O)O1 5.38739 1.385590 1.166650 2.1764 51.96 -0.2752 -0.0595 0.2157 940.3735 0.082436 -455.646208 -455.639106 -455.638162 -455.678848 23.959 -1254.837277 -1261.045851 -1267.564415 -1174.536206 11219 gdb_11220 C1CN(CC1=O)C=O 4.43461 1.446990 1.143250 3.8348 63.20 -0.2511 -0.0360 0.2150 988.3680 0.119315 -399.851389 -399.844054 -399.843110 -399.883793 26.181 -1507.652496 -1516.381146 -1524.678698 -1407.350830 11220 gdb_11221 CC1=CC(CC1)C#C 4.64660 1.285490 1.079790 1.1395 80.82 -0.2342 0.0244 0.2587 1122.0501 0.153220 -310.657323 -310.649124 -310.648180 -310.689791 30.926 -1807.487591 -1818.341614 -1828.418154 -1687.989797 11221 gdb_11222 CC1=CC(CC1)C#N 4.64254 1.296240 1.087370 4.6310 75.31 -0.2531 0.0068 0.2598 1092.0741 0.143068 -326.766583 -326.758749 -326.757805 -326.798921 28.775 -1727.445053 -1737.638937 -1747.122480 -1614.243057 11222 gdb_11223 CC1=CC(NC1)C#N 4.24245 1.409040 1.231590 3.7140 71.41 -0.2380 0.0001 0.2381 1008.0386 0.131580 -342.802506 -342.794746 -342.793802 -342.834766 28.226 -1601.382888 -1610.734027 -1619.624574 -1494.509320 11223 gdb_11224 CC1=CC(OC1)C#C 4.46936 1.386260 1.198270 2.0882 73.32 -0.2409 0.0131 0.2540 1030.4799 0.128927 -346.572754 -346.564707 -346.563762 -346.605370 29.367 -1618.086550 -1627.258221 -1636.148141 -1511.796565 11224 gdb_11225 CC1=CC(OC1)C#N 4.47167 1.400620 1.212170 4.8919 67.94 -0.2612 -0.0068 0.2544 1000.3131 0.118717 -362.679876 -362.672214 -362.671270 -362.712204 27.296 -1536.702398 -1545.226480 -1553.524031 -1436.609064 11225 gdb_11226 CC1=NC(CO1)C#C 4.80078 1.410680 1.211200 1.3958 68.33 -0.2519 0.0188 0.2708 998.2507 0.118138 -362.649422 -362.641535 -362.640591 -362.682304 28.159 -1517.592238 -1525.975131 -1534.272683 -1417.846545 11226 gdb_11227 NC1=NC(CN1)C#N 4.92066 1.415890 1.191650 6.1499 63.64 -0.2357 0.0246 0.2604 965.1823 0.110225 -374.932397 -374.925164 -374.924220 -374.964258 26.557 -1385.682317 -1393.585792 -1401.290348 -1291.313121 11227 gdb_11228 NC1=NC(CO1)C#C 5.13379 1.407690 1.203740 1.8531 64.73 -0.2309 0.0376 0.2685 969.4278 0.107775 -378.705633 -378.698088 -378.697143 -378.738031 27.728 -1404.260976 -1411.969296 -1419.673224 -1310.588942 11228 gdb_11229 NC1=NC(CO1)C#N 4.74215 1.476000 1.273410 4.4908 59.49 -0.2494 0.0184 0.2678 918.5814 0.097463 -394.813310 -394.806116 -394.805172 -394.845486 25.702 -1323.225091 -1330.264487 -1337.376046 -1235.791124 11229 gdb_11230 CC1=CC(CC1)C=O 4.71289 1.217430 1.025310 3.3608 76.01 -0.2359 -0.0217 0.2141 1150.9304 0.153297 -347.836972 -347.828778 -347.827834 -347.870172 29.635 -1783.543103 -1794.399636 -1804.476176 -1664.248622 11230 gdb_11231 CC1=CC(OC1)C=O 4.19930 1.431490 1.308730 3.5588 68.41 -0.2283 -0.0253 0.2030 983.6426 0.128920 -383.752119 -383.744194 -383.743250 -383.784911 28.056 -1593.963849 -1603.211449 -1612.101996 -1487.528282 11231 gdb_11232 CC1=CN(CC1)C=O 4.32189 1.398240 1.078000 4.1220 76.22 -0.2033 0.0030 0.2063 1083.3463 0.142710 -363.908366 -363.900293 -363.899348 -363.941734 28.574 -1679.739309 -1689.782591 -1699.265507 -1566.927624 11232 gdb_11233 CC1=NC(CO1)C=O 4.68029 1.423920 1.261090 1.9702 62.86 -0.2445 -0.0310 0.2136 971.1293 0.118279 -399.832089 -399.824350 -399.823406 -399.864945 26.835 -1495.541572 -1504.016709 -1512.314260 -1395.523540 11233 gdb_11234 NC1=NC(CO1)C=O 4.73068 1.459230 1.291110 2.1979 59.25 -0.2271 -0.0240 0.2031 927.3655 0.107916 -415.888696 -415.881288 -415.880344 -415.921047 26.444 -1382.458803 -1390.252465 -1397.957020 -1288.501253 11234 gdb_11235 CC1=CCC(C1)C#C 5.15963 1.242440 1.054790 0.9136 80.46 -0.2326 0.0273 0.2599 1132.4152 0.153196 -310.658209 -310.650032 -310.649088 -310.690672 30.904 -1808.043564 -1818.911393 -1828.987932 -1688.542633 11235 gdb_11236 CC1=CCC(C1)C#N 5.14461 1.252500 1.061810 4.3281 75.11 -0.2479 0.0129 0.2607 1102.3645 0.143071 -326.767307 -326.759504 -326.758560 -326.799617 28.742 -1727.899370 -1738.112706 -1747.596250 -1614.679803 11236 gdb_11237 CC1=NCC(O1)C#C 4.59152 1.455950 1.234980 0.9587 68.42 -0.2495 0.0179 0.2674 984.8598 0.118053 -362.650759 -362.642927 -362.641983 -362.683498 28.147 -1518.431218 -1526.848624 -1535.146175 -1418.595791 11237 gdb_11238 CC1=NCC(O1)C#N 4.54537 1.478480 1.252850 3.1796 63.31 -0.2706 -0.0034 0.2671 953.9676 0.107708 -378.755457 -378.748000 -378.747056 -378.787893 26.109 -1435.525984 -1443.289525 -1450.994081 -1341.877796 11238 gdb_11239 NC1=NCC(N1)C#N 4.21859 1.527770 1.313360 4.1637 63.29 -0.2331 0.0109 0.2440 919.6458 0.110185 -374.931661 -374.924470 -374.923525 -374.963366 26.524 -1385.220470 -1393.150301 -1400.854229 -1290.753383 11239 gdb_11240 NC1=NCC(O1)C#C 4.59690 1.496210 1.269690 1.3998 64.64 -0.2274 0.0212 0.2486 940.7449 0.107722 -378.706477 -378.698977 -378.698032 -378.738877 27.657 -1404.790593 -1412.527152 -1420.231080 -1311.119815 11240 gdb_11241 NC1=NCC(O1)C#N 4.51241 1.528890 1.297850 2.9939 59.59 -0.2451 0.0006 0.2457 906.8189 0.097353 -394.811561 -394.804441 -394.803497 -394.843489 25.660 -1322.127578 -1329.213409 -1336.324969 -1234.537989 11241 gdb_11242 CC1=CCC(C1)C=O 5.15910 1.179380 1.008890 3.0313 75.36 -0.2390 -0.0177 0.2213 1159.3606 0.153215 -347.836752 -347.828585 -347.827641 -347.869922 29.630 -1783.405051 -1794.278527 -1804.355066 -1664.091745 11242 gdb_11243 CC1=CCN(C1)C=O 6.04262 1.246140 1.053300 4.4375 72.49 -0.2332 0.0117 0.2449 1099.9860 0.142520 -363.905923 -363.897966 -363.897022 -363.938724 28.464 -1678.206305 -1688.322377 -1697.805921 -1565.038821 11243 gdb_11244 CC1=NCC(O1)C=O 3.62733 1.740850 1.394280 2.2307 62.85 -0.2484 -0.0325 0.2160 906.5500 0.118044 -399.828991 -399.821299 -399.820355 -399.861680 26.827 -1493.597549 -1502.102179 -1510.399730 -1393.474723 11244 gdb_11245 CC1CC(C=O)C=C1 4.89180 1.210470 1.064980 3.0487 74.80 -0.2418 -0.0254 0.2164 1126.4430 0.153476 -347.830403 -347.822381 -347.821437 -347.863507 29.386 -1779.420996 -1790.385461 -1800.462000 -1660.066274 11245 gdb_11246 CC1CN(C=O)C=C1 5.20643 1.307900 1.148770 3.9338 74.06 -0.2115 -0.0030 0.2085 1053.1127 0.143042 -363.902587 -363.894794 -363.893850 -363.935419 28.290 -1676.112935 -1686.331919 -1695.815462 -1562.964904 11246 gdb_11247 CC1CN(C=O)C=N1 5.71220 1.305230 1.139040 3.6389 69.12 -0.2444 -0.0226 0.2218 1036.6768 0.131605 -379.964518 -379.956862 -379.955917 -379.997335 27.168 -1566.371023 -1575.786796 -1584.676716 -1459.590954 11247 gdb_11248 CC1OC(C=O)C=C1 3.18608 1.939110 1.518450 3.0366 67.12 -0.2336 -0.0305 0.2030 874.9396 0.129125 -383.750688 -383.743007 -383.742063 -383.782997 27.859 -1593.065883 -1602.466596 -1611.357143 -1486.327230 11248 gdb_11249 OC1CC(C=O)C=C1 4.95797 1.218950 1.077650 1.7262 67.26 -0.2481 -0.0347 0.2134 1069.7981 0.130059 -383.754152 -383.746411 -383.745467 -383.787273 28.075 -1595.239575 -1604.602636 -1613.493184 -1489.010459 11249 gdb_11250 OC1CN(C=O)C=C1 5.25053 1.326370 1.174420 1.9997 66.79 -0.2275 -0.0168 0.2106 993.2939 0.119666 -399.828396 -399.821000 -399.820056 -399.860438 26.979 -1493.224181 -1501.914554 -1510.212105 -1392.695357 11250 gdb_11251 CC1CC(C=C1)C#C 5.21170 1.281600 1.130840 0.8818 79.53 -0.2439 0.0174 0.2613 1085.5396 0.153493 -310.650187 -310.642132 -310.641188 -310.682642 30.626 -1803.009687 -1813.954071 -1824.030611 -1683.503736 11251 gdb_11252 CC1CC(C=C1)C#N 4.63019 1.344640 1.199210 4.1706 73.88 -0.2652 -0.0022 0.2629 1034.8645 0.143342 -326.759399 -326.751737 -326.750793 -326.791669 28.450 -1722.937029 -1733.238844 -1742.722387 -1609.692362 11252 gdb_11253 CC1NC(C=C1)C#N 4.81053 1.390070 1.225760 3.4247 70.91 -0.2409 -0.0066 0.2344 999.3772 0.131693 -342.798404 -342.790832 -342.789888 -342.830443 28.045 -1598.808846 -1608.277957 -1617.168504 -1491.796598 11253 gdb_11254 CC1OC(C=C1)C#C 5.06532 1.397670 1.221870 1.6287 72.66 -0.2464 0.0068 0.2532 1006.3004 0.129072 -346.571037 -346.563208 -346.562263 -346.603376 29.171 -1617.009117 -1626.317585 -1635.207505 -1510.545312 11254 gdb_11255 CC1OC(C=C1)C#N 5.05138 1.411660 1.232480 4.5537 67.28 -0.2675 -0.0134 0.2541 977.6145 0.118805 -362.677890 -362.670425 -362.669481 -362.709993 27.115 -1535.456165 -1544.103866 -1552.401418 -1435.221642 11255 gdb_11256 CN1CC(N=C1)C#N 5.21023 1.356410 1.179030 5.9645 67.65 -0.2337 0.0047 0.2384 1001.2383 0.120418 -358.860774 -358.853223 -358.852279 -358.893058 26.588 -1489.342411 -1497.935519 -1506.233071 -1388.861277 11256 gdb_11257 OC1CC(C=C1)C#C 5.41296 1.284780 1.137220 1.1849 72.05 -0.2509 0.0013 0.2522 1034.1281 0.130162 -346.574733 -346.566996 -346.566052 -346.606863 29.306 -1619.328390 -1628.694589 -1637.585137 -1512.733436 11257 gdb_11258 OC1CC(C=C1)C#N 5.42107 1.291940 1.141140 3.2623 66.76 -0.2744 -0.0170 0.2575 1006.7952 0.119950 -362.682758 -362.675389 -362.674445 -362.714749 27.174 -1538.510878 -1547.218821 -1555.516372 -1438.206075 11258 gdb_11259 CC1CC=C(C1)C#C 5.37900 1.218860 1.032050 0.8170 83.79 -0.2231 -0.0140 0.2091 1148.2886 0.153480 -310.662426 -310.654363 -310.653419 -310.694705 30.751 -1810.689770 -1821.629134 -1831.705674 -1691.073377 11259 gdb_11260 CC1CC=C(C1)C#N 5.41564 1.220970 1.035070 4.6270 77.08 -0.2589 -0.0390 0.2199 1120.5516 0.143383 -326.768661 -326.760988 -326.760044 -326.800755 28.534 -1728.749017 -1739.043930 -1748.527473 -1615.393909 11260 gdb_11261 CC1CN=C(N1)C#N 4.76785 1.415320 1.219290 5.1068 68.35 -0.2461 -0.0465 0.1996 983.1585 0.120435 -358.869698 -358.862288 -358.861344 -358.901486 27.114 -1494.942301 -1503.623888 -1511.921440 -1394.149923 11261 gdb_11262 CC1CN=C(O1)C#C 5.07608 1.409580 1.185950 1.6275 70.73 -0.2453 -0.0279 0.2174 1004.8771 0.118297 -362.648619 -362.640954 -362.640010 -362.681026 27.901 -1517.088349 -1525.610548 -1533.908100 -1417.044589 11262 gdb_11263 CC1CN=C(O1)C#N 5.09943 1.412930 1.189400 5.1896 64.72 -0.2740 -0.0548 0.2192 979.9807 0.107874 -378.748845 -378.741523 -378.740579 -378.781017 25.969 -1431.376894 -1439.225149 -1446.929705 -1337.563044 11263 gdb_11264 CN1CC=C(C1)C#N 5.78060 1.262010 1.064350 4.3342 74.47 -0.2223 -0.0447 0.1776 1076.5843 0.131277 -342.798452 -342.790836 -342.789891 -342.830425 27.657 -1598.838966 -1608.280467 -1617.170387 -1491.785303 11264 gdb_11265 OC1CC=C(C1)C#C 4.66776 1.333570 1.177840 1.1275 76.21 -0.2324 -0.0226 0.2098 1024.9733 0.130018 -346.587030 -346.579365 -346.578421 -346.618876 29.374 -1627.044868 -1636.456248 -1645.346796 -1520.271702 11265 gdb_11266 OC1CC=C(C1)C#N 4.76076 1.332510 1.165650 5.5139 69.85 -0.2626 -0.0400 0.2226 1006.6968 0.119716 -362.691800 -362.684430 -362.683486 -362.723633 27.251 -1544.184815 -1552.892130 -1561.189681 -1443.780865 11266 gdb_11267 CC1CC(C=O)=CN1 4.40591 1.361030 1.153560 5.4216 75.91 -0.2063 -0.0267 0.1796 1047.2963 0.143023 -363.896283 -363.888513 -363.887569 -363.928521 28.791 -1672.157118 -1682.390535 -1691.874078 -1558.636347 11267 gdb_11268 CC1CC=C(C1)C=O 4.55194 1.282200 1.039090 3.4374 76.76 -0.2466 -0.0528 0.1939 1130.5096 0.153809 -347.841573 -347.833641 -347.832697 -347.874067 29.325 -1786.430272 -1797.451212 -1807.527752 -1666.692769 11268 gdb_11269 CC1CN=C(N1)C=O 4.15023 1.506860 1.233270 2.7310 67.85 -0.2318 -0.0673 0.1646 985.1100 0.131321 -379.949094 -379.941507 -379.940563 -379.981136 27.757 -1556.692324 -1566.151395 -1575.041942 -1449.425936 11269 gdb_11270 CC1CN=C(O1)C=O 5.22405 1.343710 1.156030 4.2403 63.76 -0.2608 -0.0742 0.1867 1018.4927 0.118251 -399.822385 -399.814697 -399.813753 -399.855151 26.879 -1489.452225 -1497.959364 -1506.256916 -1389.377717 11270 gdb_11271 OC1CC=C(C1)C=O 4.25279 1.383890 1.164310 4.5189 69.58 -0.2477 -0.0537 0.1941 1018.6682 0.130203 -383.764796 -383.757175 -383.756231 -383.797019 28.025 -1601.918780 -1611.357143 -1620.247691 -1495.126161 11271 gdb_11272 CC1CCC(=C1)C#C 4.97042 1.249870 1.050220 0.7874 84.59 -0.2236 -0.0147 0.2089 1139.1484 0.153491 -310.662474 -310.654359 -310.653415 -310.694799 30.797 -1810.719890 -1821.626624 -1831.703164 -1691.132362 11272 gdb_11273 CC1CCC(=C1)C#N 4.92205 1.259940 1.054850 4.6174 77.75 -0.2590 -0.0394 0.2196 1110.2317 0.143406 -326.768656 -326.760928 -326.759984 -326.800809 28.577 -1728.745879 -1739.006279 -1748.489823 -1615.427794 11273 gdb_11274 CC1CNC(=N1)C#N 5.26532 1.346700 1.128370 4.8916 69.27 -0.2460 -0.0474 0.1986 1026.6024 0.120451 -358.869644 -358.862163 -358.861219 -358.901535 27.168 -1494.908416 -1503.545449 -1511.843001 -1394.180671 11274 gdb_11275 CC1COC(=N1)C#C 5.31454 1.369550 1.161500 1.2715 71.40 -0.2463 -0.0294 0.2170 1019.9850 0.118341 -362.646305 -362.638574 -362.637629 -362.678834 27.920 -1515.636293 -1524.117077 -1532.414001 -1415.669089 11275 gdb_11276 CC1COC(=N1)C#N 5.28664 1.378480 1.167000 5.0220 65.28 -0.2750 -0.0562 0.2188 993.4380 0.107936 -378.746340 -378.738953 -378.738009 -378.778637 25.985 -1429.804984 -1437.612451 -1445.317007 -1336.069572 11276 gdb_11277 CC1OCC(=C1)C#C 5.40736 1.279560 1.101220 1.1536 77.51 -0.2307 -0.0255 0.2051 1072.2614 0.129203 -346.582582 -346.574628 -346.573684 -346.615016 29.287 -1624.253708 -1633.483738 -1642.374286 -1517.849517 11277 gdb_11278 CC1OCC(=C1)C#N 5.36344 1.288690 1.104910 3.4467 70.99 -0.2571 -0.0515 0.2056 1044.5537 0.119020 -362.686770 -362.679188 -362.678243 -362.719053 27.114 -1541.028445 -1549.602728 -1557.899652 -1440.906874 11278 gdb_11279 OC1CCC(=C1)C#C 4.81929 1.300120 1.118030 1.3638 76.57 -0.2373 -0.0283 0.2090 1053.2856 0.130217 -346.586368 -346.578545 -346.577601 -346.618589 29.444 -1626.629457 -1635.941691 -1644.832238 -1520.091607 11279 gdb_11280 OC1CCC(=C1)C#N 5.12925 1.262310 1.061490 4.1095 70.16 -0.2678 -0.0462 0.2216 1057.5739 0.119785 -362.690273 -362.682758 -362.681814 -362.722317 27.406 -1543.226609 -1551.842935 -1560.140486 -1442.955063 11280 gdb_11281 CC1CC(CO1)C#C 5.26947 1.241310 1.074880 0.8997 74.12 -0.2514 0.0516 0.3030 1112.7093 0.153535 -347.782530 -347.774333 -347.773389 -347.815898 30.504 -1749.380258 -1760.234909 -1770.311448 -1630.191198 11281 gdb_11282 CC1CC(CO1)C#N 5.16342 1.258140 1.089110 3.3114 68.91 -0.2735 0.0311 0.3046 1079.4886 0.143395 -363.890511 -363.882712 -363.881768 -363.923411 28.374 -1668.535136 -1678.750355 -1688.233898 -1555.429776 11282 gdb_11283 CC1CCC(C1)C#C 4.68430 1.223540 1.042290 0.8844 81.14 -0.2530 0.0580 0.3110 1171.5013 0.177282 -311.859389 -311.850896 -311.849952 -311.893300 32.220 -1933.943205 -1946.389846 -1957.652377 -1801.979945 11283 gdb_11284 CC1CCC(C1)C#N 4.54087 1.247550 1.062860 4.3003 75.72 -0.3071 0.0381 0.3452 1133.9470 0.167206 -327.968826 -327.960730 -327.959786 -328.002383 30.036 -1854.011736 -1865.818318 -1876.487853 -1728.203712 11284 gdb_11285 CC1CCC(N1)C#N 4.53689 1.306540 1.104060 5.1209 72.27 -0.2420 0.0305 0.2725 1089.1750 0.155652 -344.006980 -343.998962 -343.998018 -344.040385 29.590 -1729.349543 -1740.315890 -1750.392430 -1609.823511 11285 gdb_11286 CC1CCC(O1)C#C 4.03090 1.431570 1.200280 1.5881 73.82 -0.2507 0.0376 0.2883 1048.3871 0.153217 -347.782284 -347.774028 -347.773084 -347.816018 30.599 -1749.225891 -1760.043518 -1770.120058 -1630.266499 11286 gdb_11287 CC1CCC(O1)C#N 3.96353 1.460980 1.225310 4.3278 68.50 -0.2786 0.0171 0.2957 1013.6532 0.143022 -363.889624 -363.881741 -363.880797 -363.922771 28.527 -1667.978535 -1678.141044 -1687.624587 -1555.028170 11287 gdb_11288 CC1CNC(C1)C#N 3.74922 1.446770 1.306270 3.1628 71.48 -0.2391 0.0311 0.2702 1007.2874 0.155802 -344.006512 -343.998463 -343.997519 -344.039543 29.450 -1729.055869 -1740.002763 -1750.079303 -1609.295149 11288 gdb_11289 CC1COC(C1)C#C 3.86262 1.433730 1.270900 1.8350 73.12 -0.2503 0.0414 0.2917 1026.8203 0.153259 -347.777624 -347.769364 -347.768420 -347.810710 30.527 -1746.301699 -1757.116816 -1767.193356 -1626.935682 11289 gdb_11290 CC1COC(C1)C#N 3.91573 1.439440 1.273220 4.3531 68.01 -0.2751 0.0217 0.2968 1002.3199 0.143025 -363.884956 -363.877071 -363.876126 -363.917710 28.491 -1665.049323 -1675.210577 -1684.693493 -1551.852347 11290 gdb_11291 CC1COC(O1)C#C 4.01643 1.535960 1.348240 1.5854 65.95 -0.2598 0.0338 0.2935 956.4088 0.129382 -383.703372 -383.695402 -383.694458 -383.736312 28.818 -1563.374668 -1572.594030 -1581.484577 -1457.031972 11291 gdb_11292 CC1COC(O1)C#N 4.03696 1.549030 1.357090 3.9758 61.02 -0.2896 0.0142 0.3038 930.8152 0.118936 -399.808950 -399.801299 -399.800355 -399.841622 26.932 -1481.021641 -1489.551999 -1497.849550 -1380.888148 11292 gdb_11293 CC1OCC(O1)C#C 4.85643 1.388300 1.186850 0.8302 66.97 -0.2605 0.0274 0.2879 1016.1927 0.129248 -383.707969 -383.700001 -383.699057 -383.740867 28.972 -1566.259326 -1575.479944 -1584.370491 -1459.890276 11293 gdb_11294 CC1OCC(O1)C#N 4.78646 1.409290 1.203860 3.1298 61.88 -0.2878 0.0053 0.2930 984.4486 0.118942 -399.813469 -399.805858 -399.804914 -399.846121 26.942 -1483.857355 -1492.412812 -1500.710364 -1383.711311 11294 gdb_11295 CN1CCC(C1)C#N 3.39149 1.622630 1.412350 3.5662 71.56 -0.2265 0.0306 0.2571 948.2874 0.155822 -343.997232 -343.989376 -343.988432 -344.029949 28.956 -1723.232585 -1734.300589 -1744.377129 -1603.274827 11295 gdb_11296 OC1CCC(C1)C#C 4.43524 1.324620 1.165030 1.9872 73.61 -0.2520 0.0591 0.3111 1055.3283 0.153986 -347.784456 -347.776310 -347.775366 -347.817215 30.823 -1750.588840 -1761.475494 -1771.552033 -1631.017628 11296 gdb_11297 OC1CCC(C1)C#N 4.44184 1.337530 1.182930 5.1408 68.27 -0.2807 0.0402 0.3209 1021.5262 0.143780 -363.893845 -363.886048 -363.885104 -363.926735 28.675 -1670.627251 -1680.843725 -1690.327268 -1557.515616 11297 gdb_11298 OC1CNC(C1)C#N 4.88639 1.355100 1.223600 4.0137 64.91 -0.2399 0.0248 0.2646 981.1242 0.132023 -379.928856 -379.921049 -379.920105 -379.962305 28.227 -1543.992797 -1553.313816 -1562.204363 -1437.609314 11298 gdb_11299 OC1COC(C1)C#C 4.92941 1.359020 1.216140 2.0350 66.85 -0.2478 0.0379 0.2857 995.3212 0.129625 -383.700981 -383.693040 -383.692096 -383.733813 29.222 -1561.874294 -1571.111854 -1580.002401 -1455.463827 11299 gdb_11300 OC1COC(C1)C#N 4.97766 1.369470 1.231250 5.0762 61.52 -0.2743 0.0164 0.2908 963.8057 0.119393 -399.807672 -399.800112 -399.799168 -399.840299 27.145 -1480.219685 -1488.807146 -1497.104697 -1380.057953 11300 gdb_11301 CC1CC(CO1)C=O 4.95094 1.261300 1.145070 2.6723 68.35 -0.2447 -0.0211 0.2235 1071.1090 0.153402 -384.958690 -384.950482 -384.949538 -384.992464 29.305 -1723.246391 -1734.093511 -1744.170051 -1604.056076 11301 gdb_11302 CC1CCC(C1)C=O 4.72016 1.157320 0.996770 3.0271 76.11 -0.2450 -0.0158 0.2293 1199.9894 0.177335 -349.038455 -349.030048 -349.029104 -349.072217 30.928 -1909.632879 -1922.132858 -1933.395390 -1777.320096 11302 gdb_11303 CC1CCC(O1)C=O 3.39487 1.642950 1.307920 3.0627 68.37 -0.2388 -0.0201 0.2187 986.6481 0.153253 -384.961313 -384.953182 -384.952238 -384.994446 29.305 -1724.892347 -1735.787785 -1745.864325 -1605.299799 11303 gdb_11304 CC1CCN(C1)C=O 5.38499 1.224110 1.041930 4.3265 73.29 -0.2353 0.0306 0.2658 1139.3589 0.166887 -365.109258 -365.101093 -365.100149 -365.142257 29.733 -1805.458227 -1817.220883 -1827.890419 -1679.044029 11304 gdb_11305 CC1COC(C1)C=O 3.71112 1.470580 1.385290 3.1893 68.03 -0.2389 -0.0226 0.2162 985.0686 0.153266 -384.956558 -384.948399 -384.947455 -384.989804 29.233 -1721.908541 -1732.786410 -1742.862949 -1602.386902 11305 gdb_11306 CC1COC(O1)C=O 5.00921 1.343150 1.207350 3.8842 61.52 -0.2430 -0.0337 0.2092 1007.0763 0.129072 -420.882246 -420.874247 -420.873303 -420.915621 27.960 -1538.943860 -1548.144397 -1557.034944 -1432.618107 11306 gdb_11307 CC1OCC(O1)C=O 3.76249 1.631530 1.332340 2.1822 61.49 -0.2514 -0.0312 0.2202 940.9264 0.129149 -420.885377 -420.877423 -420.876479 -420.918612 27.715 -1540.908590 -1550.137365 -1559.027913 -1434.494987 11307 gdb_11308 OC1CCC(C1)C=O 4.86759 1.162530 1.001520 3.5326 68.69 -0.2480 -0.0191 0.2289 1144.1610 0.153767 -384.961468 -384.953292 -384.952348 -384.995285 29.733 -1724.989611 -1735.856811 -1745.933351 -1605.826279 11308 gdb_11309 OC1CCN(C1)C=O 5.54694 1.230940 1.048770 3.8841 66.04 -0.2394 0.0258 0.2653 1082.2105 0.143298 -401.031245 -401.023318 -401.022374 -401.064133 28.550 -1620.171135 -1630.305405 -1639.788949 -1506.802221 11309 gdb_11310 OC1COC(C1)C=O 4.51693 1.413850 1.261910 1.1470 60.22 -0.2506 -0.0374 0.2133 960.2733 0.130049 -420.882142 -420.874465 -420.873521 -420.914892 27.751 -1538.878599 -1548.281194 -1557.171741 -1432.160653 11310 gdb_11311 CC1CCC(C=O)=C1 5.11925 1.218630 1.034630 3.4963 77.51 -0.2467 -0.0532 0.1935 1141.2469 0.153961 -347.841369 -347.833415 -347.832471 -347.873832 29.311 -1786.302260 -1797.309395 -1807.385935 -1666.545305 11311 gdb_11312 CC1CNC(C=O)=N1 5.39425 1.317320 1.118970 2.5738 68.84 -0.2318 -0.0679 0.1638 1048.4404 0.131245 -379.949024 -379.941343 -379.940399 -379.981204 27.842 -1556.648399 -1566.048483 -1574.939031 -1449.468606 11312 gdb_11313 CC1COC(C=O)=N1 4.49967 1.425510 1.150940 3.9075 64.29 -0.2618 -0.0753 0.1865 1015.4574 0.118394 -399.819990 -399.812273 -399.811329 -399.852812 26.848 -1487.949341 -1496.438283 -1504.735834 -1387.909973 11313 gdb_11314 CC1OCC(C=O)=C1 5.38934 1.264350 1.093120 3.2499 70.65 -0.2480 -0.0654 0.1827 1069.2196 0.129596 -383.760090 -383.752258 -383.751314 -383.792720 27.871 -1598.965723 -1608.271682 -1617.162229 -1492.428500 11314 gdb_11315 CN1CCC(=C1)C=O 5.66958 1.231050 1.035050 5.7696 79.62 -0.1986 -0.0252 0.1734 1116.1787 0.142738 -363.889539 -363.881502 -363.880558 -363.922231 28.473 -1667.925197 -1677.991069 -1687.474612 -1554.689316 11315 gdb_11316 OC1CCC(C=O)=C1 5.30840 1.222120 1.040400 3.4392 69.78 -0.2508 -0.0595 0.1914 1086.8755 0.130347 -383.763012 -383.755261 -383.754317 -383.795366 28.161 -1600.799304 -1610.156091 -1619.046639 -1494.088889 11316 gdb_11317 CN=C1NC(=O)C=C1 4.85706 1.526060 1.169760 1.6441 70.50 -0.2589 -0.0773 0.1816 969.1284 0.107885 -378.775626 -378.768234 -378.767289 -378.807989 26.375 -1448.182213 -1455.986542 -1463.690470 -1354.488217 11317 gdb_11318 CN=C1C=CC(=O)O1 4.85717 1.583640 1.203100 2.4836 67.47 -0.2745 -0.0877 0.1869 938.4249 0.095720 -398.654344 -398.647372 -398.646428 -398.685906 24.883 -1384.347605 -1391.526935 -1398.638495 -1296.888538 11318 gdb_11319 CN=C1OC(C)C=C1 4.26188 1.526210 1.201290 2.8616 76.03 -0.2309 -0.0243 0.2066 1027.2765 0.141866 -363.890163 -363.882064 -363.881120 -363.923309 29.077 -1668.316763 -1678.343729 -1687.827273 -1555.365770 11319 gdb_11320 CC1=NCC(=NC)N1 4.47644 1.451410 1.118970 3.5297 73.32 -0.2211 0.0023 0.2234 1066.2325 0.141937 -360.077000 -360.068459 -360.067515 -360.110293 30.106 -1624.683552 -1634.432532 -1643.916075 -1511.464613 11320 gdb_11321 CN=C1CC(=O)CO1 6.12168 1.292450 1.089020 1.2025 64.75 -0.2493 -0.0409 0.2084 1045.5923 0.117532 -399.830251 -399.822252 -399.821308 -399.864361 27.452 -1494.388211 -1502.700195 -1510.997746 -1395.157075 11321 gdb_11322 CN=C1CCC(=O)N1 4.21841 1.496680 1.127890 1.0326 69.19 -0.2477 -0.0062 0.2415 1028.2759 0.131438 -379.983207 -379.975305 -379.974361 -380.016603 27.936 -1578.098539 -1587.359944 -1596.250492 -1471.681797 11322 gdb_11323 CN=C1CCC(=O)O1 4.23273 1.547190 1.161120 2.4306 65.02 -0.2620 -0.0087 0.2533 996.9918 0.118790 -399.858087 -399.850395 -399.849451 -399.891018 26.890 -1511.855551 -1520.360181 -1528.657732 -1411.884582 11323 gdb_11324 CN=C1CNC(=O)N1 4.61906 1.491520 1.144400 1.4369 65.21 -0.2436 0.0044 0.2480 998.6424 0.120080 -396.041858 -396.033957 -396.033013 -396.074528 27.846 -1466.298398 -1474.671250 -1482.968802 -1365.803459 11324 gdb_11325 CN=C1CNC(=O)O1 4.61184 1.541850 1.172410 3.1689 61.51 -0.2655 0.0016 0.2671 970.5335 0.107520 -415.918324 -415.910493 -415.909549 -415.951944 26.535 -1401.050639 -1408.578865 -1416.283420 -1307.889398 11325 gdb_11326 CN=C1COC(=N)N1 4.75463 1.490060 1.151000 0.8591 67.24 -0.2430 0.0028 0.2459 1000.1869 0.119905 -396.012046 -396.004346 -396.003402 -396.044531 27.352 -1447.591099 -1456.090081 -1464.387633 -1346.980071 11326 gdb_11327 CN=C1COC(=O)N1 4.81083 1.485920 1.151790 2.7007 61.44 -0.2632 -0.0087 0.2545 980.7763 0.107909 -415.917498 -415.909976 -415.909031 -415.950043 26.177 -1400.532317 -1408.254443 -1415.958371 -1306.696504 11327 gdb_11328 CN=C1COC(=O)O1 4.80359 1.535230 1.180590 3.0296 57.75 -0.2799 -0.0124 0.2675 952.7734 0.095533 -435.791829 -435.784598 -435.783654 -435.824000 24.835 -1333.944827 -1340.961005 -1348.072565 -1246.611889 11328 gdb_11329 CN=C1NC(=N)CO1 6.35881 1.338860 1.121500 0.3809 68.63 -0.2366 0.0077 0.2443 1029.1638 0.119945 -396.010038 -396.002253 -396.001309 -396.042900 27.384 -1446.331061 -1454.776705 -1463.074257 -1345.956604 11329 gdb_11330 CN=C1NC(=O)CO1 6.39032 1.341070 1.124040 1.4454 63.25 -0.2505 -0.0071 0.2434 1006.9367 0.107900 -415.912967 -415.905455 -415.904511 -415.945491 26.236 -1397.689074 -1405.417475 -1413.122030 -1303.840083 11330 gdb_11331 CN=C1NCC(=O)N1 4.58594 1.495100 1.146560 1.1525 66.50 -0.2286 -0.0026 0.2260 1000.2881 0.120133 -396.033958 -396.026217 -396.025273 -396.066492 27.650 -1461.341077 -1469.814331 -1478.111882 -1360.760797 11331 gdb_11332 CC1=CC(=NC)OC1 6.28967 1.251340 1.064370 3.2768 78.05 -0.2263 -0.0189 0.2074 1123.7612 0.141605 -363.892758 -363.884393 -363.883449 -363.926679 29.313 -1669.945149 -1679.805197 -1689.288741 -1557.480476 11332 gdb_11333 CN=C1OCC(N)=C1 6.42302 1.272270 1.077060 4.7483 75.20 -0.2050 0.0025 0.2075 1080.4317 0.131065 -379.944566 -379.936499 -379.935555 -379.977532 29.173 -1553.850963 -1563.008830 -1571.899377 -1447.164393 11333 gdb_11334 CN=C1CC(C)CO1 5.75599 1.218080 1.050140 2.7494 75.13 -0.2392 0.0367 0.2759 1164.3462 0.165627 -365.089916 -365.081318 -365.080374 -365.123777 30.733 -1793.320948 -1804.811893 -1815.481428 -1667.447663 11334 gdb_11335 CN=C1CC(O)CO1 4.42170 1.388660 1.257280 3.6213 67.74 -0.2405 0.0354 0.2759 1018.6619 0.141933 -401.011919 -401.003623 -401.002679 -401.045841 29.396 -1608.043896 -1617.946615 -1627.430159 -1495.323827 11335 gdb_11336 CN=C1CCC(C)O1 3.91563 1.481170 1.210040 2.7892 74.52 -0.2382 0.0361 0.2743 1063.7728 0.165624 -365.093279 -365.084753 -365.083809 -365.126868 30.732 -1795.431261 -1806.967386 -1817.636922 -1669.387293 11336 gdb_11337 CN=C1COC(C)O1 4.17577 1.498380 1.226890 1.6331 67.36 -0.2519 0.0270 0.2789 1018.6332 0.141327 -401.015967 -401.007560 -401.006616 -401.049714 29.259 -1610.584052 -1620.417118 -1629.900662 -1497.754169 11337 gdb_11338 CCC1=CC(=N)OC1 5.40060 1.234640 1.083600 3.9689 74.83 -0.2386 -0.0234 0.2152 1111.5482 0.143074 -363.896779 -363.889015 -363.888071 -363.929365 28.445 -1672.468362 -1682.705544 -1692.189088 -1559.165965 11338 gdb_11339 CCC1=CC(=O)CC1 4.82936 1.221920 1.056730 4.1871 76.59 -0.2303 -0.0365 0.1938 1142.6564 0.154030 -347.856660 -347.848541 -347.847596 -347.889923 29.514 -1795.897500 -1806.801096 -1816.877008 -1676.642552 11339 gdb_11340 CCC1=CC(=O)NC1 5.29014 1.222570 1.071570 4.6914 72.06 -0.2375 -0.0205 0.2170 1113.8844 0.142899 -363.921342 -363.913233 -363.912288 -363.954546 29.139 -1687.881866 -1697.902557 -1707.385473 -1574.967269 11340 gdb_11341 CCC1=CC(=O)OC1 5.44501 1.233520 1.085440 5.4405 68.36 -0.2635 -0.0375 0.2260 1089.5426 0.130961 -383.799137 -383.791532 -383.790588 -383.831695 27.448 -1623.468067 -1632.916470 -1641.807017 -1516.885663 11341 gdb_11342 CNC1=CC(=N)OC1 4.93876 1.364180 1.084500 5.6534 72.92 -0.2073 0.0035 0.2109 1063.9885 0.131681 -379.945978 -379.938168 -379.937224 -379.978129 28.504 -1554.737006 -1564.056142 -1572.946690 -1447.539016 11342 gdb_11343 CNC1=CC(=O)CC1 4.37911 1.365170 1.061280 6.3245 75.49 -0.2124 -0.0036 0.2088 1093.7948 0.142623 -363.912760 -363.904286 -363.903341 -363.947152 29.614 -1682.496584 -1692.288234 -1701.771150 -1570.327467 11343 gdb_11344 CNC1=CC(=O)NC1 4.80134 1.361220 1.077350 6.1899 70.38 -0.2120 0.0040 0.2159 1063.2772 0.131825 -379.970895 -379.962916 -379.961972 -380.003167 29.011 -1570.372648 -1579.585735 -1588.476283 -1463.250587 11344 gdb_11345 CNC1=CC(=O)OC1 4.99034 1.360760 1.084210 7.2913 66.68 -0.2259 -0.0075 0.2184 1043.9728 0.119454 -399.851238 -399.843443 -399.842499 -399.883604 27.634 -1507.557742 -1515.997738 -1524.295290 -1407.232231 11345 gdb_11346 [NH3+]CC1=CC(=O)O[CH-]1 5.20685 1.270870 1.085800 4.8043 63.43 -0.2389 -0.0104 0.2285 1055.5668 0.119639 -399.834967 -399.827503 -399.826559 -399.867064 27.285 -1497.347543 -1505.995245 -1514.292796 -1396.853232 11346 gdb_11347 OCC1=CC(=N)OC1 4.79674 1.346920 1.065620 5.0919 67.53 -0.2390 -0.0228 0.2162 1051.2001 0.119200 -399.815051 -399.807465 -399.806521 -399.847308 27.281 -1484.850074 -1493.421219 -1501.718771 -1384.456164 11347 gdb_11348 C1CC(=O)C=C1CO 4.26137 1.348240 1.043950 5.3421 69.34 -0.2302 -0.0354 0.1949 1081.2063 0.130280 -383.775948 -383.768057 -383.767113 -383.808681 28.322 -1608.916761 -1618.185696 -1627.076244 -1502.444171 11348 gdb_11349 C1C(=CC(=O)N1)CO 4.67256 1.341880 1.056210 5.8740 64.80 -0.2376 -0.0198 0.2177 1052.4325 0.118894 -399.839836 -399.831742 -399.830798 -399.873904 28.032 -1500.402884 -1508.655255 -1516.952807 -1401.145393 11349 gdb_11350 CC1CCC(CO)=C1 3.79660 1.298740 1.020440 1.5067 78.10 -0.2233 0.0354 0.2587 1189.4864 0.177019 -349.019576 -349.010845 -349.009901 -349.052911 32.173 -1897.786136 -1910.082803 -1921.345334 -1765.205407 11350 gdb_11351 CC1COC(CO)=N1 4.01555 1.447980 1.137680 3.1278 65.69 -0.2549 0.0199 0.2748 1054.0745 0.142292 -401.019284 -401.011021 -401.010077 -401.052585 29.251 -1612.665500 -1622.588927 -1632.072470 -1499.555747 11351 gdb_11352 CC1OCC(CO)=C1 4.16541 1.309690 1.061720 2.3334 71.21 -0.2254 0.0249 0.2502 1125.4004 0.152739 -384.940410 -384.931827 -384.930883 -384.973842 30.692 -1711.775526 -1722.387331 -1732.463870 -1592.370603 11352 gdb_11353 CCC1=CC(C)CC1 4.64674 1.153620 1.004610 0.2689 85.43 -0.2244 0.0330 0.2573 1270.9779 0.200729 -313.100019 -313.091115 -313.090171 -313.133534 33.355 -2084.598076 -2098.563916 -2111.012440 -1939.015360 11353 gdb_11354 CCC1=CC(C)OC1 4.98978 1.187800 1.049370 1.7281 78.48 -0.2248 0.0229 0.2477 1201.3854 0.176428 -349.021350 -349.012566 -349.011622 -349.055125 31.904 -1898.899337 -1911.162746 -1922.425277 -1766.594712 11354 gdb_11355 CCC1=CC(O)CC1 4.54025 1.196240 1.056130 2.1127 77.63 -0.2395 0.0173 0.2568 1183.8131 0.177353 -349.024977 -349.016277 -349.015333 -349.058682 32.105 -1901.175312 -1913.491432 -1924.753963 -1768.826762 11355 gdb_11356 CCC1=NC(C)CO1 4.29441 1.313530 1.187220 1.1408 73.07 -0.2392 0.0296 0.2688 1111.1835 0.165779 -365.097887 -365.089313 -365.088369 -365.131726 30.647 -1798.322822 -1809.828827 -1820.498363 -1672.435732 11356 gdb_11357 COC1=NC(C)CN1 4.11840 1.480480 1.151370 1.4069 69.73 -0.2141 0.0612 0.2753 1064.0491 0.155086 -381.142772 -381.134549 -381.133604 -381.175448 29.877 -1677.884392 -1688.721473 -1698.797385 -1557.644883 11357 gdb_11358 OCC1=CC(O)CC1 3.84277 1.330310 1.078010 3.3158 70.36 -0.2384 0.0194 0.2577 1107.2162 0.153653 -384.944513 -384.936014 -384.935070 -384.977863 30.919 -1714.350195 -1725.014711 -1735.091250 -1594.893817 11358 gdb_11359 CCC1=CCC(=O)C1 4.52557 1.257610 1.057540 2.8704 74.57 -0.2384 -0.0141 0.2243 1137.1011 0.153146 -347.847913 -347.839795 -347.838851 -347.881020 29.872 -1790.408679 -1801.312903 -1811.389442 -1671.055839 11359 gdb_11360 CCC1=CCC(=O)N1 4.41389 1.355570 1.113020 3.7124 71.26 -0.2102 0.0043 0.2145 1080.0242 0.142437 -363.922042 -363.914047 -363.913103 -363.954657 29.491 -1688.321122 -1698.413349 -1707.896893 -1575.036922 11360 gdb_11361 CCC1=CNC(=O)C1 4.99342 1.243630 1.063800 3.4375 71.80 -0.2076 0.0020 0.2096 1114.7817 0.142464 -363.919010 -363.911013 -363.910069 -363.951644 29.474 -1686.418515 -1696.509487 -1705.993031 -1573.146238 11361 gdb_11362 CCC1=NCC(=N)N1 6.04277 1.258900 1.062260 3.7475 71.89 -0.2262 0.0047 0.2309 1108.0938 0.143108 -360.081689 -360.073592 -360.072648 -360.114669 29.366 -1627.625942 -1637.653535 -1647.137079 -1514.210592 11362 gdb_11363 CCC1=NCC(=O)N1 6.08775 1.260140 1.064540 3.1353 66.54 -0.2429 -0.0075 0.2353 1085.2106 0.131165 -379.986130 -379.978351 -379.977407 -380.018704 28.154 -1579.932748 -1589.271337 -1598.161884 -1473.000194 11363 gdb_11364 CCC1=NCC(=O)O1 6.06147 1.302760 1.093940 2.3846 62.45 -0.2693 -0.0194 0.2499 1051.4026 0.118789 -399.863905 -399.856423 -399.855479 -399.896122 26.776 -1515.506399 -1524.142805 -1532.440356 -1415.087388 11364 gdb_11365 CNC1=NCC(=O)N1 6.29360 1.308950 1.099630 4.1904 64.12 -0.2276 0.0084 0.2360 1036.0096 0.120204 -396.035309 -396.027555 -396.026611 -396.067531 27.856 -1462.188841 -1470.653938 -1478.951489 -1361.412778 11365 gdb_11366 COC1=NCC(=N)N1 6.33628 1.348290 1.127370 3.2916 64.90 -0.2265 0.0159 0.2424 1019.0085 0.119977 -396.007948 -396.000219 -395.999275 -396.040341 27.501 -1445.019568 -1453.500352 -1461.797903 -1344.350809 11366 gdb_11367 COC1=NCC(=O)N1 6.38755 1.350450 1.130510 3.1789 59.66 -0.2460 0.0015 0.2474 996.2619 0.108058 -415.912368 -415.904974 -415.904030 -415.944312 26.284 -1397.313196 -1405.115643 -1412.820198 -1303.100250 11367 gdb_11368 C1C=C(CC1=O)CO 5.81813 1.188700 1.005370 3.3824 67.23 -0.2392 -0.0142 0.2250 1109.8625 0.129428 -383.767375 -383.759420 -383.758476 -383.800270 28.680 -1603.537126 -1612.765901 -1621.656448 -1497.166193 11368 gdb_11369 C1C=C(NC1=O)CO 4.40107 1.402900 1.116440 3.5403 64.01 -0.2183 -0.0065 0.2118 1020.6427 0.119334 -399.842402 -399.834843 -399.833899 -399.874568 27.867 -1502.013073 -1510.601161 -1518.898712 -1401.562059 11369 gdb_11370 C1C(=CNC1=O)CO 6.45769 1.192230 1.019120 3.7026 64.26 -0.2066 0.0021 0.2087 1081.4969 0.118702 -399.838386 -399.830469 -399.829525 -399.871141 28.289 -1499.492996 -1507.856436 -1516.153988 -1399.411586 11370 gdb_11371 OCC1=NCC(=N)N1 4.48156 1.444250 1.134650 2.7625 64.47 -0.2301 -0.0072 0.2229 1008.0806 0.120257 -396.000749 -395.993188 -395.992244 -396.032974 27.646 -1440.502130 -1449.088336 -1457.385887 -1339.727950 11371 gdb_11372 C1C(=O)NC(=N1)CO 6.27615 1.259840 1.063080 4.1790 59.74 -0.2437 -0.0084 0.2353 1034.7266 0.107236 -415.897206 -415.889538 -415.888594 -415.929859 27.035 -1387.798904 -1395.429414 -1403.133969 -1294.030862 11372 gdb_11373 C1C(=O)OC(=N1)CO 6.22945 1.305950 1.094280 2.5935 55.61 -0.2707 -0.0208 0.2499 999.8800 0.094968 -435.775561 -435.768227 -435.767283 -435.807689 25.613 -1323.736511 -1330.688055 -1337.799615 -1236.376590 11373 gdb_11374 CC1CC=C(CO)C1 5.35336 1.123930 0.968600 1.4814 77.52 -0.2225 0.0369 0.2594 1235.5521 0.176944 -349.019453 -349.010747 -349.009803 -349.052781 32.156 -1897.708953 -1910.021307 -1921.283838 -1765.123831 11374 gdb_11375 CC1CN=C(CO)O1 5.08108 1.299990 1.124300 3.3932 65.38 -0.2536 0.0221 0.2757 1072.6959 0.142227 -401.021639 -401.013411 -401.012466 -401.054941 29.240 -1614.143283 -1624.088673 -1633.571589 -1501.034158 11375 gdb_11376 CCC1=CCC(C)C1 4.23519 1.190470 1.017440 0.2114 84.79 -0.2238 0.0341 0.2579 1258.7640 0.200609 -313.099899 -313.090984 -313.090040 -313.133577 33.373 -2084.522775 -2098.481712 -2110.930236 -1939.042343 11376 gdb_11377 CCC1=CCC(O)C1 4.20378 1.247190 1.124000 1.7110 77.32 -0.2350 0.0248 0.2598 1146.7718 0.177326 -349.025043 -349.016581 -349.015637 -349.058153 31.921 -1901.216728 -1913.682194 -1924.944726 -1768.494810 11377 gdb_11378 CCC1=NCC(C)O1 3.71758 1.487520 1.207990 1.4885 72.52 -0.2380 0.0319 0.2699 1073.7682 0.165705 -365.100142 -365.091595 -365.090651 -365.133991 30.644 -1799.737855 -1811.260803 -1821.930338 -1673.857040 11378 gdb_11379 COC1=NCC(C)N1 4.66255 1.388770 1.229210 1.5847 69.16 -0.2138 0.0636 0.2774 1044.8456 0.155090 -381.142643 -381.134447 -381.133503 -381.175308 29.823 -1677.803444 -1688.657467 -1698.734006 -1557.557032 11379 gdb_11380 OCC1=CCC(O)C1 4.38802 1.244570 1.122340 2.3345 70.05 -0.2337 0.0272 0.2609 1095.5515 0.153635 -384.944593 -384.936317 -384.935373 -384.977434 30.727 -1714.400396 -1725.204846 -1735.281386 -1594.624616 11380 gdb_11381 CCC1CC(=O)C=C1 5.43078 1.202730 1.046970 3.7220 74.90 -0.2349 -0.0432 0.1917 1137.3805 0.154094 -347.848750 -347.840807 -347.839863 -347.881664 29.333 -1790.933904 -1801.947942 -1812.024481 -1671.459955 11381 gdb_11382 CCC1NC(=O)C=C1 4.31713 1.410160 1.127140 4.3518 71.20 -0.2412 -0.0263 0.2150 1058.1231 0.143072 -363.917673 -363.909881 -363.908937 -363.950011 28.907 -1685.579535 -1695.799147 -1705.282690 -1572.121516 11382 gdb_11383 CCC1OC(=N)C=C1 4.15226 1.510020 1.182980 4.1113 73.29 -0.2428 -0.0319 0.2109 1029.2401 0.142993 -363.892007 -363.884426 -363.883482 -363.924082 28.334 -1669.473889 -1679.825905 -1689.309449 -1555.850835 11383 gdb_11384 CCC1OC(=O)C=C1 4.19215 1.506730 1.183740 4.6756 67.35 -0.2674 -0.0432 0.2242 1009.4833 0.130861 -383.797688 -383.790269 -383.789325 -383.829654 27.335 -1622.558806 -1632.123926 -1641.014474 -1515.604917 11384 gdb_11385 COC1CC(=O)C=C1 5.83554 1.254770 1.081790 3.9257 68.43 -0.2404 -0.0503 0.1901 1069.5725 0.130081 -383.761289 -383.753586 -383.752642 -383.793895 27.738 -1599.718106 -1609.105013 -1617.995561 -1493.165823 11385 gdb_11386 COC1OC(=N)C=C1 4.51696 1.555580 1.230420 2.9012 66.15 -0.2585 -0.0384 0.2201 963.8105 0.119205 -399.813448 -399.806104 -399.805159 -399.845400 26.629 -1483.844177 -1492.567180 -1500.864104 -1383.258877 11386 gdb_11387 COC1OC(=O)C=C1 4.56923 1.556300 1.231560 3.9421 60.23 -0.2728 -0.0534 0.2194 944.5938 0.107045 -419.713954 -419.706760 -419.705815 -419.745814 25.668 -1433.681735 -1441.610311 -1449.314239 -1339.776268 11387 gdb_11388 [NH3+]C[C-]1OC(=O)C=C1 2.74137 1.460370 0.957590 2.6851 70.94 -0.2482 -0.0743 0.1739 1175.5207 0.115664 -399.838282 -399.828792 -399.827848 -399.873682 31.982 -1499.427735 -1506.804104 -1515.101655 -1401.006086 11388 gdb_11389 OCC1CC(=O)C=C1 5.57118 1.227680 1.065860 3.8051 67.62 -0.2362 -0.0425 0.1937 1067.9265 0.130665 -383.770755 -383.763062 -383.762118 -383.803323 28.030 -1605.658107 -1615.051289 -1623.941836 -1499.081978 11389 gdb_11390 OCC1NC(=O)C=C1 4.26078 1.476100 1.168970 4.8968 63.79 -0.2408 -0.0278 0.2130 983.0399 0.119722 -399.838949 -399.831432 -399.830487 -399.871071 27.521 -1499.846284 -1508.460727 -1516.757651 -1399.367660 11390 gdb_11391 OCC1OC(=N)C=C1 4.17685 1.547560 1.203370 2.1934 65.78 -0.2503 -0.0375 0.2128 964.8560 0.119905 -399.817243 -399.810074 -399.809130 -399.848915 26.757 -1486.225574 -1495.058390 -1503.355942 -1385.464571 11391 gdb_11392 CC1CC(CO)C=C1 4.97375 1.156410 1.024770 1.2975 77.10 -0.2338 0.0286 0.2624 1195.3070 0.177324 -349.016199 -349.007660 -349.006716 -349.049354 31.899 -1895.667038 -1908.084187 -1919.346718 -1762.973358 11392 gdb_11393 CC1OC(CO)C=C1 3.49998 1.578380 1.248190 2.6937 69.73 -0.2358 0.0082 0.2440 1009.5459 0.153602 -384.944266 -384.936192 -384.935247 -384.977024 30.056 -1714.195201 -1725.126407 -1735.202320 -1594.367337 11393 gdb_11394 CCC1CC(C)C=C1 4.90560 1.135380 1.006020 0.1799 84.43 -0.2341 0.0273 0.2614 1267.0370 0.200728 -313.094593 -313.085828 -313.084883 -313.127936 33.204 -2081.193212 -2095.246276 -2107.694172 -1935.502565 11394 gdb_11395 CCC1CC(O)C=C1 4.97575 1.140640 1.014210 1.7337 76.81 -0.2447 0.0137 0.2585 1209.1471 0.177409 -349.019294 -349.010826 -349.009882 -349.052471 31.899 -1897.609179 -1910.070880 -1921.333412 -1764.929303 11395 gdb_11396 CCC1OC(C)C=C1 3.56270 1.493110 1.198250 1.3190 77.37 -0.2298 0.0178 0.2475 1089.5302 0.176459 -349.021541 -349.013010 -349.012066 -349.054730 31.777 -1899.019192 -1911.441360 -1922.703891 -1766.346846 11396 gdb_11397 COC1CC(C)C=C1 4.98537 1.206820 1.064800 1.0477 77.91 -0.2425 0.0199 0.2624 1180.9370 0.176827 -349.009663 -349.001108 -349.000164 -349.042983 31.555 -1891.565640 -1903.972748 -1915.235279 -1758.975498 11397 gdb_11398 COC1CC(O)C=C1 3.48923 1.589310 1.455360 2.4911 69.35 -0.2520 -0.0001 0.2519 953.4529 0.154110 -384.934488 -384.926495 -384.925551 -384.967145 29.781 -1708.059418 -1719.041453 -1729.117992 -1588.168176 11398 gdb_11399 COC1OC(C)C=C1 3.55263 1.651090 1.340220 0.7890 69.99 -0.2516 0.0091 0.2607 983.5895 0.152994 -384.943459 -384.935252 -384.934308 -384.976330 29.928 -1713.688801 -1724.536549 -1734.613089 -1593.931846 11399 gdb_11400 OCC1CC(O)C=C1 5.02673 1.164430 1.035840 2.2524 69.57 -0.2451 0.0144 0.2595 1136.4471 0.154004 -384.940901 -384.932669 -384.931724 -384.973905 30.579 -1712.083633 -1722.915693 -1732.991605 -1592.410137 11400 gdb_11401 CC1=CCC(CO)C1 4.48343 1.216810 1.091500 1.4037 77.13 -0.2234 0.0367 0.2601 1155.0488 0.177160 -349.022113 -349.013485 -349.012541 -349.055280 32.055 -1899.378127 -1911.739426 -1923.001958 -1766.691976 11401 gdb_11402 CC1=NCC(CO)O1 3.79474 1.508040 1.169880 0.6891 65.20 -0.2463 0.0232 0.2695 1029.9721 0.142475 -401.022801 -401.014680 -401.013736 -401.055864 29.149 -1614.872449 -1624.884982 -1634.368526 -1501.613349 11402 gdb_11403 CCC1CC=C(C)C1 5.26986 1.108770 0.961220 0.2540 84.60 -0.2236 0.0360 0.2597 1294.3063 0.200533 -313.100720 -313.091849 -313.090904 -313.134046 33.382 -2085.037959 -2099.024508 -2111.472404 -1939.336645 11403 gdb_11404 CCC1CN=C(C)O1 3.79686 1.458070 1.141380 1.4525 72.56 -0.2383 0.0331 0.2714 1099.7766 0.165451 -365.101120 -365.092543 -365.091598 -365.134780 30.768 -1800.351559 -1811.855681 -1822.524589 -1674.352144 11404 gdb_11405 COC1CC=C(C)C1 5.42960 1.173110 1.009660 0.8417 78.11 -0.2278 0.0319 0.2597 1209.9123 0.176530 -349.016152 -349.007480 -349.006536 -349.049529 31.786 -1895.637546 -1907.971235 -1919.233766 -1763.083172 11405 gdb_11406 COC1CN=C(C)O1 3.97399 1.551370 1.228740 2.0626 66.03 -0.2504 0.0288 0.2792 1013.4771 0.141832 -401.023104 -401.014929 -401.013985 -401.055998 28.969 -1615.062584 -1625.041232 -1634.524776 -1501.697435 11406 gdb_11407 COC1CN=C(N)O1 4.08283 1.572890 1.245760 2.3269 62.43 -0.2251 0.0580 0.2831 976.2756 0.131562 -417.078700 -417.070888 -417.069944 -417.111031 28.445 -1501.345403 -1510.662657 -1519.553204 -1394.004341 11407 gdb_11408 CCC1CC(=O)CO1 4.31490 1.336150 1.215660 2.0038 67.57 -0.2435 -0.0239 0.2196 1049.3446 0.153157 -384.969555 -384.961465 -384.960520 -385.002468 29.653 -1730.064276 -1740.985442 -1751.061354 -1610.333676 11408 gdb_11409 CCC1CCC(=N)O1 3.47159 1.555930 1.218490 3.1998 72.61 -0.2526 0.0326 0.2852 1048.1497 0.166650 -365.099369 -365.091311 -365.090367 -365.132125 30.012 -1799.252791 -1811.082590 -1821.752126 -1672.686108 11409 gdb_11410 CCC1CCC(=O)C1 4.12260 1.244060 1.008390 2.9363 75.07 -0.2343 -0.0117 0.2227 1190.5043 0.177029 -349.051485 -349.043106 -349.042162 -349.084649 31.305 -1917.809321 -1930.326871 -1941.589402 -1785.121288 11410 gdb_11411 CCC1CCC(=O)N1 4.01204 1.338410 1.057490 3.9766 72.45 -0.2356 0.0378 0.2734 1136.6440 0.166949 -365.124019 -365.115866 -365.114922 -365.156815 30.380 -1814.720887 -1826.491074 -1837.160609 -1688.179305 11411 gdb_11412 CCC1CCC(=O)O1 3.48988 1.559880 1.217980 4.2683 67.64 -0.2623 0.0168 0.2791 1030.0140 0.154489 -385.002006 -384.994092 -384.993148 -385.034676 29.062 -1750.427570 -1761.459179 -1771.535718 -1630.544486 11412 gdb_11413 CCC1CNC(=O)C1 5.54006 1.157770 1.000400 3.9261 71.77 -0.2354 0.0384 0.2738 1179.1519 0.167074 -365.121098 -365.112947 -365.112003 -365.153828 30.304 -1812.887934 -1824.659375 -1835.328911 -1686.304936 11413 gdb_11414 CCC1CNC(=O)N1 3.65411 1.511940 1.213540 4.0856 67.96 -0.2432 0.0616 0.3047 1030.6973 0.156119 -381.180649 -381.172715 -381.171771 -381.213074 29.633 -1701.652551 -1712.670981 -1722.747521 -1581.255537 11414 gdb_11415 CCC1CNC(=O)O1 4.22103 1.425310 1.121210 4.8315 64.74 -0.2599 0.0541 0.3141 1058.4292 0.143568 -401.061841 -401.054035 -401.053091 -401.094372 28.389 -1639.370400 -1649.580599 -1659.064143 -1525.777466 11415 gdb_11416 CCC1COC(=N)C1 5.61770 1.172070 1.015290 3.3556 72.97 -0.2536 0.0333 0.2868 1174.5899 0.166772 -365.095012 -365.086947 -365.086002 -365.127691 29.961 -1796.518734 -1808.344141 -1819.013049 -1669.903733 11416 gdb_11417 CCC1COC(=N)O1 3.74898 1.577910 1.249730 4.2316 65.65 -0.2519 0.0573 0.3093 999.3504 0.143003 -401.029016 -401.021240 -401.020296 -401.061679 28.177 -1618.772417 -1629.001441 -1638.484985 -1505.262314 11417 gdb_11418 CCC1COC(=O)C1 5.67667 1.169800 1.014510 4.5866 67.69 -0.2619 0.0166 0.2785 1153.4712 0.154626 -384.997383 -384.989478 -384.988534 -385.029961 29.007 -1747.526596 -1758.563852 -1768.640392 -1627.585781 11418 gdb_11419 CCC1COC(=O)N1 3.77517 1.505090 1.214320 5.1054 64.22 -0.2591 0.0517 0.3107 1015.7408 0.143574 -401.058747 -401.050956 -401.050012 -401.091302 28.386 -1637.428887 -1647.648499 -1657.132042 -1523.851013 11419 gdb_11420 CCC1COC(=O)O1 4.36444 1.423620 1.129780 5.2389 61.05 -0.2892 0.0429 0.3321 1039.3848 0.131072 -420.937718 -420.930090 -420.929146 -420.970378 27.059 -1573.753039 -1583.186382 -1592.076929 -1466.978618 11420 gdb_11421 CCC1OCC(=N)O1 3.77541 1.557970 1.228970 2.1648 65.64 -0.2667 0.0221 0.2888 1008.9037 0.142384 -401.021643 -401.013723 -401.012779 -401.054538 28.523 -1614.145793 -1624.284456 -1633.768000 -1500.781272 11421 gdb_11422 CCC1OCC(=O)O1 4.26773 1.450480 1.140430 2.9162 61.49 -0.2722 0.0042 0.2764 1034.0803 0.130212 -420.924611 -420.916892 -420.915947 -420.957205 27.551 -1565.528278 -1574.904518 -1583.794438 -1458.712441 11422 gdb_11423 CCN1CCC(=O)C1 3.74232 1.428330 1.184000 2.4552 71.49 -0.2103 -0.0170 0.1933 1067.1146 0.165560 -365.079339 -365.071177 -365.070233 -365.112375 30.327 -1786.683785 -1798.448324 -1809.117860 -1660.292805 11423 gdb_11424 COC1CC(=O)CO1 4.37784 1.442120 1.311720 2.4606 61.06 -0.2464 -0.0239 0.2225 965.0694 0.129613 -420.894720 -420.886938 -420.885994 -420.927403 27.815 -1546.771407 -1556.108113 -1564.998661 -1440.011418 11424 gdb_11425 COC1CCC(=N)O1 3.66977 1.644640 1.305660 2.8113 65.90 -0.2620 0.0291 0.2910 968.0343 0.142996 -401.022850 -401.015102 -401.014158 -401.055332 28.213 -1614.903197 -1625.149791 -1634.633335 -1501.279514 11425 gdb_11426 COC1CCC(=O)C1 4.45756 1.289950 1.051260 2.3885 68.48 -0.2375 -0.0170 0.2205 1114.6738 0.153152 -384.966067 -384.957929 -384.956984 -384.999080 29.673 -1727.875524 -1738.766571 -1748.842483 -1608.207676 11426 gdb_11427 COC1CCC(=O)O1 3.68829 1.649880 1.305270 3.5891 60.99 -0.2658 0.0123 0.2781 949.8375 0.130808 -420.925176 -420.917568 -420.916624 -420.957586 27.285 -1565.882821 -1575.328714 -1584.219262 -1458.951522 11427 gdb_11428 COC1CNC(=O)C1 4.59577 1.350710 1.207710 4.6836 65.33 -0.2380 0.0385 0.2765 1027.0657 0.142882 -401.035107 -401.027177 -401.026232 -401.067836 28.713 -1622.594574 -1632.726962 -1642.209878 -1509.125887 11428 gdb_11429 COC1CNC(=O)O1 4.03476 1.619170 1.283940 4.2172 57.90 -0.2626 0.0546 0.3171 938.0259 0.119702 -436.983306 -436.975696 -436.974752 -437.015739 26.809 -1453.755748 -1462.311206 -1470.608757 -1353.216256 11429 gdb_11430 COC1COC(=N)C1 4.45932 1.394960 1.263460 4.0208 66.41 -0.2530 0.0317 0.2847 1008.6906 0.142601 -401.008710 -401.000908 -400.999964 -401.041302 28.294 -1606.030219 -1616.242928 -1625.726472 -1492.475563 11430 gdb_11431 COC1COC(=N)O1 4.04965 1.637810 1.307240 3.6798 59.17 -0.2561 0.0546 0.3108 933.4147 0.119324 -436.951039 -436.943569 -436.942625 -436.983419 26.394 -1433.507915 -1442.151224 -1450.448775 -1332.935165 11431 gdb_11432 COC1COC(=O)C1 4.56405 1.385820 1.252160 5.1005 61.29 -0.2635 0.0152 0.2786 992.9729 0.130469 -420.911152 -420.903515 -420.902571 -420.943633 27.341 -1557.082635 -1566.510330 -1575.400878 -1450.195889 11432 gdb_11433 COC1COC(=O)O1 4.18061 1.611440 1.289450 4.8825 54.28 -0.2898 0.0397 0.3295 922.1670 0.107439 -456.859049 -456.851772 -456.850827 -456.891320 25.237 -1388.054301 -1395.930166 -1403.634094 -1294.150716 11433 gdb_11434 OCC1CC(=O)CN1 4.31299 1.334160 1.212830 3.0399 64.00 -0.2287 -0.0188 0.2099 1013.7956 0.142755 -401.011287 -401.003446 -401.002502 -401.043865 29.022 -1607.647310 -1617.835546 -1627.319090 -1494.083869 11434 gdb_11435 OCC1CC(=O)CO1 4.45349 1.361210 1.227220 0.8968 60.38 -0.2537 -0.0331 0.2206 987.1386 0.130130 -420.892079 -420.884429 -420.883484 -420.924629 27.956 -1545.114156 -1554.533693 -1563.423613 -1438.270708 11435 gdb_11436 OCC1CCC(=N)O1 3.51131 1.598510 1.238040 2.2841 65.28 -0.2601 0.0227 0.2828 986.0839 0.143592 -401.021183 -401.013547 -401.012603 -401.053497 28.416 -1613.857139 -1624.174015 -1633.657558 -1500.128035 11436 gdb_11437 OCC1CCC(=O)C1 4.20377 1.265460 1.020930 3.9341 67.99 -0.2338 -0.0109 0.2229 1126.5783 0.153640 -384.972299 -384.964161 -384.963217 -385.005241 29.995 -1731.786161 -1742.677207 -1752.753746 -1612.073759 11437 gdb_11438 OCC1CCC(=O)N1 4.03154 1.384190 1.082970 4.7026 65.32 -0.2349 0.0398 0.2747 1065.9848 0.143560 -401.045957 -401.038050 -401.037106 -401.078573 29.012 -1629.403047 -1639.549868 -1649.033411 -1515.863451 11438 gdb_11439 OCC1CCC(=O)O1 3.52987 1.600970 1.235940 3.7510 60.34 -0.2716 0.0065 0.2781 968.9881 0.131385 -420.923779 -420.916268 -420.915324 -420.956091 27.472 -1565.006191 -1574.512952 -1583.403500 -1458.013396 11439 gdb_11440 OCC1CNC(=O)C1 4.54007 1.300050 1.175300 3.2754 64.36 -0.2367 0.0384 0.2750 1030.9618 0.143682 -401.042641 -401.034738 -401.033794 -401.075228 28.969 -1627.322227 -1637.471558 -1646.955101 -1513.764434 11440 gdb_11441 OCC1CNC(=O)N1 3.67544 1.576200 1.248700 4.5211 60.86 -0.2434 0.0580 0.3014 961.4947 0.132835 -417.102495 -417.094854 -417.093910 -417.134610 28.167 -1516.276980 -1525.701537 -1534.592085 -1408.800376 11441 gdb_11442 OCC1CNC(=O)O1 3.77754 1.604440 1.249700 4.3936 57.07 -0.2662 0.0472 0.3134 941.8502 0.120481 -436.983059 -436.975664 -436.974720 -437.015190 26.811 -1453.600753 -1462.291125 -1470.588677 -1352.871753 11442 gdb_11443 OCC1COC(=N)C1 4.39115 1.343490 1.230670 2.7246 65.35 -0.2537 0.0319 0.2856 1012.3034 0.143390 -401.016363 -401.008563 -401.007619 -401.048867 28.592 -1610.832546 -1621.046510 -1630.530053 -1497.222669 11443 gdb_11444 OCC1COC(=N)O1 3.79345 1.621320 1.271220 3.5880 58.40 -0.2611 0.0476 0.3087 937.1105 0.119865 -436.950349 -436.942977 -436.942032 -436.982636 26.592 -1433.074934 -1441.779739 -1450.076663 -1332.443825 11444 gdb_11445 OCC1COC(=O)C1 4.52414 1.330780 1.213430 4.0476 60.33 -0.2634 0.0155 0.2789 998.8518 0.131215 -420.918767 -420.911128 -420.910184 -420.951157 27.647 -1561.861116 -1571.287556 -1580.178104 -1454.917267 11445 gdb_11446 OCC1COC(=O)N1 3.78773 1.573580 1.252600 5.2817 57.18 -0.2599 0.0475 0.3074 944.7529 0.120293 -436.980362 -436.972886 -436.971941 -437.012566 26.900 -1451.908361 -1460.547905 -1468.844829 -1351.225170 11446 gdb_11447 OCC1COC(=O)O1 3.94673 1.577740 1.241430 3.9435 53.56 -0.2849 0.0336 0.3185 931.8257 0.107916 -456.858232 -456.851003 -456.850059 -456.890619 25.464 -1387.541626 -1395.447612 -1403.152167 -1293.710832 11447 gdb_11448 OCC1OCC(=N)O1 3.46293 1.790880 1.591800 2.1609 58.17 -0.2620 0.0181 0.2801 847.6720 0.119415 -436.942133 -436.934730 -436.933786 -436.974194 26.845 -1427.919320 -1436.604672 -1444.902223 -1327.146394 11448 gdb_11449 OCC1OCC(=O)O1 3.44716 1.827810 1.608890 2.2871 53.41 -0.2691 0.0008 0.2699 823.7611 0.107249 -456.844275 -456.837052 -456.836108 -456.876182 25.862 -1378.783483 -1386.693234 -1394.397789 -1284.651485 11449 gdb_11450 CC1=CC(CO)CC1 3.86722 1.262630 1.005660 1.8954 77.91 -0.2296 0.0248 0.2544 1199.0777 0.177229 -349.022359 -349.013658 -349.012713 -349.055726 32.156 -1899.532494 -1911.847986 -1923.109890 -1766.971845 11450 gdb_11451 CC1=CC(CO)OC1 5.21015 1.229170 1.079020 3.1153 70.82 -0.2310 0.0149 0.2459 1120.4812 0.153447 -384.946060 -384.937763 -384.936819 -384.978981 30.248 -1715.320952 -1726.112224 -1736.188764 -1595.595372 11451 gdb_11452 CC1=NC(CO)CO1 3.98429 1.442350 1.134750 2.3322 65.83 -0.2457 0.0180 0.2637 1050.7303 0.142787 -401.022248 -401.014173 -401.013229 -401.055229 28.928 -1614.525436 -1624.566835 -1634.050379 -1501.214881 11452 gdb_11453 CCC1CCC(C)=C1 3.84248 1.245600 0.997300 0.2557 85.55 -0.2240 0.0337 0.2577 1262.3708 0.200510 -313.100727 -313.091777 -313.090833 -313.134200 33.474 -2085.042352 -2098.979327 -2111.427850 -1939.433281 11453 gdb_11454 CCC1COC(C)=N1 4.04288 1.374690 1.099660 1.0475 73.23 -0.2392 0.0301 0.2693 1129.8143 0.165574 -365.098687 -365.090101 -365.089157 -365.132258 30.745 -1798.824830 -1810.323304 -1820.992840 -1672.769567 11454 gdb_11455 CCC1OCC(C)=C1 5.18814 1.197670 1.049570 1.7042 78.60 -0.2247 0.0242 0.2489 1197.6177 0.176163 -349.023237 -349.014418 -349.013474 -349.056769 32.027 -1900.083447 -1912.324892 -1923.587424 -1767.626337 11455 gdb_11456 COC1CCC(C)=C1 4.16010 1.287540 1.040660 1.1883 78.90 -0.2335 0.0262 0.2597 1186.9578 0.176581 -349.016076 -349.007335 -349.006390 -349.049567 31.820 -1895.589855 -1907.880246 -1919.142150 -1763.107017 11456 gdb_11457 COC1OCC(C)=C1 5.16487 1.286130 1.128850 1.2654 71.36 -0.2465 0.0154 0.2620 1105.8417 0.152717 -384.945435 -384.936966 -384.936021 -384.978574 30.188 -1714.928759 -1725.612099 -1735.688011 -1595.339976 11457 gdb_11458 NC1=NC(CO)CO1 4.03701 1.481760 1.163590 3.3045 62.26 -0.2278 0.0477 0.2755 1004.4551 0.132425 -417.078624 -417.070884 -417.069940 -417.111202 28.470 -1501.297712 -1510.660147 -1519.550694 -1394.111645 11458 gdb_11459 CC1CC(CO)CO1 4.47913 1.212620 1.104500 1.7816 71.14 -0.2460 0.0769 0.3230 1143.6728 0.177412 -386.147639 -386.139014 -386.138070 -386.181377 31.702 -1841.470969 -1853.833523 -1865.096055 -1708.887102 11459 gdb_11460 CC1CCC(CO)C1 4.65293 1.122880 0.993480 1.2073 78.04 -0.2615 0.0796 0.3411 1248.1849 0.201091 -350.223452 -350.214500 -350.213556 -350.257431 33.460 -2025.377541 -2039.312634 -2051.761157 -1879.829966 11460 gdb_11461 CC1CCC(CO)O1 3.18418 1.557180 1.195630 2.8411 70.96 -0.2436 0.0795 0.3231 1067.4936 0.177756 -386.154280 -386.145872 -386.144928 -386.187599 31.425 -1845.638256 -1858.136980 -1869.399512 -1712.791463 11461 gdb_11462 CC1COC(CO)C1 4.03656 1.287680 1.185940 2.6147 70.62 -0.2518 0.0794 0.3312 1100.7866 0.177969 -386.148440 -386.140033 -386.139089 -386.181937 31.286 -1841.973603 -1854.472955 -1865.735487 -1709.238507 11462 gdb_11463 CC1COC(CO)O1 3.12767 1.780920 1.555520 2.1614 63.86 -0.2499 0.0793 0.3292 911.0607 0.153761 -422.078582 -422.070445 -422.069501 -422.111325 29.802 -1661.803847 -1672.694893 -1682.771433 -1541.710547 11463 gdb_11464 CC1OCC(CO)O1 3.40242 1.583790 1.248450 1.7232 64.05 -0.2533 0.0893 0.3426 1007.6795 0.153781 -422.080031 -422.071863 -422.070919 -422.113101 29.814 -1662.713107 -1673.584701 -1683.661240 -1542.825003 11464 gdb_11465 CCC1CC(C)CO1 5.08290 1.141800 1.006990 1.5609 78.66 -0.2370 0.0847 0.3217 1257.7169 0.200450 -350.226909 -350.217872 -350.216928 -350.260974 33.237 -2027.546840 -2041.428594 -2053.877118 -1882.053231 11465 gdb_11466 CCC1CC(O)CO1 3.44314 1.460230 1.354100 1.6958 71.09 -0.2406 0.0707 0.3114 1035.5301 0.177080 -386.149921 -386.141311 -386.140367 -386.183313 31.798 -1842.902944 -1855.274912 -1866.537443 -1710.101960 11466 gdb_11467 CCC1CCC(C)C1 4.76364 1.083970 0.945460 0.1158 85.29 -0.2965 0.0813 0.3778 1342.9761 0.224568 -314.302021 -314.292789 -314.291845 -314.336171 34.744 -2211.013529 -2226.550652 -2240.185167 -2052.458320 11467 gdb_11468 CCC1CCC(C)O1 3.58110 1.360310 1.063840 1.1820 78.66 -0.2459 0.0849 0.3308 1200.6026 0.200625 -350.231253 -350.222254 -350.221310 -350.265407 33.187 -2030.272739 -2044.178338 -2056.626862 -1884.834978 11468 gdb_11469 CCC1CCC(O)C1 3.90180 1.227030 1.121380 1.3140 77.80 -0.2591 0.0746 0.3338 1181.5371 0.201302 -350.226564 -350.217802 -350.216858 -350.260391 33.264 -2027.330349 -2041.384668 -2053.833192 -1881.687393 11469 gdb_11470 CCC1COC(C)C1 5.09512 1.118880 0.985040 1.6080 78.48 -0.2368 0.0833 0.3202 1272.2633 0.200513 -350.225890 -350.216869 -350.215925 -350.259839 33.204 -2026.907408 -2040.799203 -2053.247726 -1881.341008 11470 gdb_11471 CCC1COC(C)O1 3.93549 1.363430 1.094210 1.0834 71.67 -0.2515 0.0915 0.3430 1145.1286 0.176520 -386.157797 -386.148991 -386.148047 -386.191805 31.621 -1847.845205 -1860.094181 -1871.356712 -1715.430766 11471 gdb_11472 CCC1OCC(C)O1 5.07022 1.234480 1.071270 1.1100 71.84 -0.2489 0.0905 0.3394 1173.0262 0.176501 -386.157697 -386.148880 -386.147936 -386.191701 31.629 -1847.782454 -1860.024527 -1871.287059 -1715.365505 11472 gdb_11473 COC1CC(C)CO1 4.44951 1.292640 1.175510 0.7352 71.33 -0.2579 0.0849 0.3427 1115.3011 0.177351 -386.150807 -386.142255 -386.141311 -386.184267 31.227 -1843.458917 -1855.867280 -1867.129812 -1710.700603 11473 gdb_11474 COC1CC(O)CO1 4.55781 1.304910 1.182260 1.3815 64.17 -0.2576 0.0657 0.3233 1061.2964 0.153682 -422.072152 -422.063815 -422.062871 -422.105555 30.091 -1657.768964 -1668.534508 -1678.611048 -1538.089820 11474 gdb_11475 COC1CCC(C)C1 4.18386 1.237950 1.114760 1.0224 78.64 -0.2449 0.0814 0.3263 1186.5670 0.200584 -350.218207 -350.209308 -350.208364 -350.252589 33.058 -2022.086257 -2036.054607 -2048.503131 -1876.791568 11475 gdb_11476 COC1CCC(C)O1 3.22683 1.700540 1.395900 0.6383 70.79 -0.2553 0.0844 0.3397 991.3836 0.177226 -386.153955 -386.145402 -386.144458 -386.187296 31.312 -1845.434316 -1857.842051 -1869.104582 -1712.601328 11476 gdb_11477 COC1CCC(O)C1 4.08498 1.290650 1.170680 2.2735 71.29 -0.2441 0.0725 0.3166 1107.3948 0.177195 -386.141418 -386.132858 -386.131914 -386.175134 31.705 -1837.567235 -1849.970578 -1861.233110 -1704.969563 11477 gdb_11478 COC1COC(C)C1 3.30851 1.547960 1.402160 1.8153 71.50 -0.2379 0.0810 0.3188 1014.4972 0.176717 -386.140222 -386.131602 -386.130658 -386.173762 31.380 -1836.816734 -1849.182427 -1860.444958 -1704.108621 11478 gdb_11479 OCC1CC(O)CO1 3.43843 1.510690 1.400860 3.5125 63.59 -0.2417 0.0639 0.3056 965.0761 0.154273 -422.073184 -422.065044 -422.064100 -422.105995 30.106 -1658.416553 -1669.305717 -1679.382256 -1538.365924 11479 gdb_11480 OCC1CCC(O)C1 3.42644 1.407540 1.296450 1.0477 70.41 -0.2538 0.0707 0.3245 1040.3501 0.177943 -386.148350 -386.139808 -386.138864 -386.181664 31.987 -1841.917128 -1854.331766 -1865.594297 -1709.067197 11480 gdb_11481 C1CC1NC(=N)C#N 5.50395 1.128010 0.991530 3.0775 69.48 -0.2517 -0.0420 0.2098 1141.7078 0.119298 -358.839263 -358.831216 -358.830272 -358.872404 28.684 -1475.844065 -1484.125928 -1492.423480 -1375.900706 11481 gdb_11482 C#CC(=O)CC1CC1 3.32612 1.432080 1.085860 2.9241 71.25 -0.2570 -0.0570 0.2000 1078.8727 0.128484 -346.567157 -346.558754 -346.557809 -346.601267 29.957 -1614.574382 -1623.522660 -1632.412580 -1509.221896 11482 gdb_11483 C1CC1CC(=O)C#N 3.36128 1.470760 1.099380 3.6637 66.34 -0.2856 -0.0852 0.2004 1044.9028 0.117899 -362.668231 -362.660148 -362.659204 -362.701952 28.177 -1529.395055 -1537.654956 -1545.952508 -1430.175842 11483 gdb_11484 O=C(CC1CN1)C#C 3.32728 1.492110 1.117820 2.9604 67.83 -0.2509 -0.0640 0.1870 1036.0854 0.117321 -362.606304 -362.598099 -362.597155 -362.640045 28.928 -1490.535305 -1498.718650 -1507.016202 -1391.328643 11484 gdb_11485 O=C(CC1CN1)C#N 3.37646 1.503000 1.129340 3.9766 62.91 -0.2647 -0.0932 0.1715 1009.7995 0.106574 -378.705941 -378.698001 -378.697057 -378.739485 27.231 -1404.454248 -1411.914703 -1419.619258 -1311.501340 11485 gdb_11486 O=C(CC1CO1)C#C 5.58618 1.062010 0.965030 3.7532 65.15 -0.2691 -0.0623 0.2068 1165.3864 0.104076 -382.489510 -382.481305 -382.480361 -382.523363 28.404 -1429.516958 -1436.811750 -1444.516305 -1337.118140 11486 gdb_11487 O=C(CC1CO1)C#N 5.72141 1.060250 0.961620 4.1110 59.81 -0.2871 -0.0917 0.1954 1141.9377 0.093421 -398.588956 -398.581040 -398.580096 -398.622686 26.619 -1343.316046 -1349.903008 -1357.014568 -1257.217419 11487 gdb_11488 C#CC(=O)CN1CC1 3.51904 1.401940 1.132660 2.5654 68.46 -0.2471 -0.0589 0.1882 1050.2273 0.116457 -362.598097 -362.589837 -362.588893 -362.632235 28.964 -1485.385339 -1493.534171 -1501.831722 -1386.427797 11488 gdb_11489 C1CN1CC(=O)C#N 3.56076 1.417570 1.142100 4.4977 63.45 -0.2644 -0.0879 0.1764 1023.2532 0.105758 -378.698698 -378.690707 -378.689762 -378.732854 27.239 -1399.909201 -1407.337652 -1415.041580 -1307.340328 11489 gdb_11490 C#CC(=O)NC1CC1 5.54799 1.141710 1.004030 3.5785 69.83 -0.2538 -0.0256 0.2283 1140.7403 0.117495 -362.636548 -362.628283 -362.627338 -362.670073 29.545 -1509.513688 -1517.659382 -1525.956306 -1410.171483 11490 gdb_11491 C#CC(=O)OC1CC1 5.49201 1.161230 1.033190 1.9176 66.53 -0.2775 -0.0422 0.2353 1113.1009 0.104877 -382.510980 -382.503033 -382.502089 -382.544340 28.153 -1442.989576 -1450.446265 -1458.150821 -1350.281396 11491 gdb_11492 C1CC1OC(=O)C#N 5.47204 1.159970 1.031750 4.3354 61.37 -0.3022 -0.0699 0.2323 1091.6424 0.094335 -398.610239 -398.602602 -398.601658 -398.643494 26.310 -1356.671320 -1363.433357 -1370.544917 -1270.274626 11492 gdb_11493 C1CC1NC(=N)C=O 6.36661 1.035980 0.940210 3.5951 68.88 -0.2387 -0.0689 0.1699 1205.8496 0.129942 -379.912923 -379.904710 -379.903766 -379.946211 29.313 -1533.994696 -1543.060946 -1551.951494 -1427.510184 11493 gdb_11494 C1CC1CC(=O)C=O 3.21702 1.491170 1.151690 1.1725 65.87 -0.2476 -0.0951 0.1525 1038.8528 0.128620 -383.743860 -383.735588 -383.734643 -383.777593 28.933 -1588.781252 -1597.811106 -1606.701026 -1482.936171 11494 gdb_11495 O=CC(=O)CC1CN1 3.29234 1.566070 1.186490 1.8375 62.45 -0.2461 -0.1036 0.1425 991.9363 0.117615 -399.783986 -399.775987 -399.775043 -399.817121 27.855 -1465.356507 -1473.668491 -1481.966042 -1365.513550 11495 gdb_11496 O=CC(=O)CC1CO1 4.45403 1.148830 0.991650 2.1572 58.84 -0.2567 -0.1007 0.1561 1130.1642 0.104079 -419.665414 -419.657269 -419.656325 -419.699621 27.377 -1403.222448 -1410.554263 -1418.258819 -1310.789745 11496 gdb_11497 C1CN1CC(=O)C=O 3.68381 1.376810 1.118510 1.8988 63.23 -0.2459 -0.0949 0.1511 1049.6602 0.116638 -399.772519 -399.764311 -399.763367 -399.806669 27.948 -1458.160861 -1466.341696 -1474.639247 -1358.954826 11497 gdb_11498 C1CC1NC(=O)C=O 4.12968 1.200050 1.004740 2.4139 66.07 -0.2475 -0.0760 0.1714 1141.1622 0.117831 -399.817521 -399.809433 -399.808489 -399.851901 28.238 -1486.400021 -1494.656157 -1502.953708 -1387.338313 11498 gdb_11499 C1CC1OC(=O)C=O 4.30741 1.255450 1.051710 1.8685 60.73 -0.2660 -0.0852 0.1808 1089.2304 0.104885 -419.685927 -419.677966 -419.677022 -419.719950 27.159 -1416.094540 -1423.541817 -1431.246373 -1323.546375 11499 gdb_11500 C1CC1N=C(C#N)N 5.12328 1.094970 0.971280 4.9393 74.75 -0.2414 -0.0391 0.2023 1176.0215 0.118692 -358.839146 -358.830976 -358.830032 -358.872349 29.489 -1475.770646 -1483.975326 -1492.272878 -1375.866193 11500 gdb_11501 C1CC1N=C(C=O)N 6.15703 1.009040 0.930940 2.8198 75.73 -0.2303 -0.0589 0.1714 1229.9859 0.129889 -379.922776 -379.914601 -379.913657 -379.955911 29.815 -1540.177542 -1549.267638 -1558.158185 -1433.597021 11501 gdb_11502 CC(CC1CC1)C#C 4.75177 1.038070 0.909640 0.7760 81.13 -0.2552 0.0590 0.3141 1301.5978 0.175269 -311.826921 -311.817730 -311.816785 -311.860977 34.063 -1913.569243 -1925.577882 -1936.839786 -1781.696971 11502 gdb_11503 CC(CC1CC1)C#N 4.78237 1.040800 0.911620 4.2092 75.84 -0.2894 0.0398 0.3292 1272.9170 0.165122 -327.936134 -327.927314 -327.926370 -327.969981 31.936 -1833.497212 -1844.849477 -1855.519013 -1707.871165 11503 gdb_11504 CC(CC1CN1)C#N 4.37885 1.052080 0.940380 2.8842 72.52 -0.2570 0.0334 0.2904 1244.7631 0.154109 -343.975576 -343.966945 -343.966001 -344.009400 30.854 -1709.643250 -1720.224935 -1730.301474 -1590.380145 11504 gdb_11505 CC(CC1CO1)C#C 4.46330 1.066560 0.951580 1.6699 74.24 -0.2592 0.0548 0.3140 1240.6929 0.151443 -347.749648 -347.740713 -347.739769 -347.783747 32.239 -1728.746507 -1739.138056 -1749.214595 -1610.016157 11505 gdb_11506 CC(CC1CO1)C#N 4.48526 1.075690 0.960970 4.0771 68.98 -0.2820 0.0354 0.3174 1206.8237 0.141246 -363.858334 -363.849757 -363.848813 -363.892280 30.131 -1648.343779 -1658.070796 -1667.554339 -1535.894793 11506 gdb_11507 CC(CN1CC1)C#C 4.80862 1.095790 0.952720 1.1702 78.14 -0.2369 0.0587 0.2956 1237.3052 0.163682 -327.860857 -327.851908 -327.850963 -327.894522 32.916 -1786.260217 -1797.531533 -1808.200441 -1660.519963 11507 gdb_11508 CC(CN1CC1)C#N 4.84953 1.096630 0.953560 4.0902 72.94 -0.2511 0.0394 0.2904 1210.7740 0.153481 -343.969668 -343.961069 -343.960125 -344.003195 30.826 -1705.935927 -1716.537692 -1726.614231 -1586.486452 11508 gdb_11509 CC(NC1CC1)C#N 4.83458 1.091120 0.946990 4.4142 72.94 -0.2294 0.0301 0.2595 1222.8012 0.153278 -343.969650 -343.960920 -343.959976 -344.003455 31.684 -1705.924632 -1716.444193 -1726.520732 -1586.649604 11509 gdb_11510 CC(OC1CC1)C#C 4.81959 1.140620 0.979830 1.3193 74.88 -0.2428 0.0386 0.2814 1203.7192 0.150731 -347.741015 -347.732110 -347.731166 -347.774987 32.659 -1723.329222 -1733.739596 -1743.816136 -1604.519178 11510 gdb_11511 CC(OC1CC1)C#N 3.54378 1.324140 1.085610 3.3623 69.27 -0.2714 0.0200 0.2913 1118.9956 0.140628 -363.852294 -363.843740 -363.842796 -363.885950 30.556 -1644.553624 -1654.295074 -1663.778618 -1531.922661 11511 gdb_11512 NC(CC1CC1)C#N 5.00552 1.040600 0.916400 2.9559 72.65 -0.2650 0.0297 0.2947 1251.6134 0.154294 -343.978027 -343.969312 -343.968367 -344.011956 31.448 -1711.181275 -1721.710248 -1731.786161 -1591.984058 11512 gdb_11513 NC(CC1CN1)C#N 4.54916 1.043390 0.940250 1.8328 69.33 -0.2520 0.0230 0.2750 1228.3212 0.143313 -360.018665 -360.010193 -360.009249 -360.052155 30.371 -1588.077814 -1597.870092 -1607.353636 -1474.982495 11513 gdb_11514 NC(CC1CO1)C#N 4.69804 1.079570 0.967170 4.9425 65.41 -0.2646 0.0202 0.2848 1179.2189 0.130264 -379.898161 -379.889718 -379.888773 -379.931918 29.743 -1524.731408 -1533.653331 -1542.543251 -1418.541198 11514 gdb_11515 NC(CN1CC1)C#N 4.98194 1.104510 0.966780 4.8756 69.32 -0.2521 0.0250 0.2772 1181.8546 0.142528 -360.010091 -360.001602 -360.000658 -360.043596 30.388 -1582.697552 -1592.479163 -1601.962706 -1469.611645 11515 gdb_11516 OC(CC1CC1)C#C 5.10045 1.053650 0.932890 1.2164 74.08 -0.2591 0.0341 0.2932 1246.2571 0.151650 -347.749166 -347.740205 -347.739261 -347.783155 32.792 -1728.444048 -1738.819281 -1748.895821 -1609.644671 11516 gdb_11517 OC(CC1CC1)C#N 5.11426 1.054080 0.932970 3.5374 68.94 -0.2870 0.0134 0.3004 1220.5803 0.141362 -363.855862 -363.847272 -363.846328 -363.889663 30.731 -1646.792576 -1656.511436 -1665.994979 -1534.252602 11517 gdb_11518 OC(CC1CN1)C#C 4.76414 1.036890 0.938920 2.8407 70.73 -0.2438 0.0273 0.2711 1236.6451 0.140716 -363.789517 -363.780802 -363.779858 -363.823135 31.675 -1605.160492 -1614.800913 -1624.284456 -1492.505684 11518 gdb_11519 OC(CC1CN1)C#N 4.74933 1.040490 0.942140 2.8047 65.68 -0.2573 0.0060 0.2633 1209.0373 0.130394 -379.895382 -379.887043 -379.886099 -379.928792 29.621 -1522.987561 -1531.974745 -1540.865292 -1416.579605 11519 gdb_11520 OC(CC1CO1)C#C 4.89215 1.051730 0.951970 2.8012 67.21 -0.2647 0.0276 0.2923 1206.0091 0.127862 -383.672679 -383.664028 -383.663084 -383.706378 30.964 -1544.114534 -1552.906562 -1561.797110 -1438.248118 11520 gdb_11521 OC(CC1CO1)C#N 4.86571 1.061410 0.960560 3.8226 62.12 -0.2817 0.0063 0.2879 1173.6666 0.117569 -399.778459 -399.770195 -399.769251 -399.811932 28.885 -1461.888265 -1470.033959 -1478.331510 -1362.257406 11521 gdb_11522 OC(CN1CC1)C#C 5.23384 1.112840 0.974570 2.0891 71.28 -0.2353 0.0314 0.2667 1182.6590 0.140055 -363.783052 -363.774368 -363.773423 -363.816457 31.644 -1601.103646 -1610.763520 -1620.246436 -1488.315179 11522 gdb_11523 OC(CN1CC1)C#N 5.25251 1.111550 0.972370 3.6119 66.23 -0.2514 0.0103 0.2617 1159.4808 0.129681 -379.889097 -379.880771 -379.879827 -379.922348 29.618 -1519.043667 -1528.039008 -1536.929556 -1412.535937 11523 gdb_11524 CC(CC1CC1)C=O 4.62100 0.999950 0.877730 2.8111 76.09 -0.2441 -0.0180 0.2261 1327.0073 0.175255 -349.004612 -348.995412 -348.994468 -349.039326 32.865 -1888.396092 -1900.398456 -1911.660988 -1756.680698 11524 gdb_11525 CC(CC1CO1)C=O 4.01148 1.056480 0.944800 3.5918 69.27 -0.2485 -0.0224 0.2261 1247.9518 0.151203 -384.926801 -384.917749 -384.916804 -384.962124 31.135 -1703.235756 -1713.553259 -1723.629171 -1585.017453 11525 gdb_11526 CC(CN1CC1)C=O 4.66116 1.057710 0.919200 3.2361 73.05 -0.2398 -0.0222 0.2176 1260.4403 0.163415 -365.037348 -365.028298 -365.027354 -365.072200 31.810 -1760.334055 -1771.541366 -1782.210901 -1635.082631 11526 gdb_11527 CC(OC1CC1)C=O 5.46604 1.058080 0.935900 2.7334 69.03 -0.2521 -0.0276 0.2245 1232.3980 0.150578 -384.923333 -384.914400 -384.913456 -384.957775 31.554 -1701.059555 -1711.451731 -1721.528271 -1582.288416 11527 gdb_11528 CN(CC1CC1)C=O 4.22656 1.116240 1.007990 3.8946 73.40 -0.2393 0.0332 0.2725 1211.9490 0.165174 -365.072982 -365.064127 -365.063183 -365.107398 31.330 -1782.694711 -1794.024386 -1804.693921 -1657.169693 11528 gdb_11529 CN(CC1CN1)C=O 5.56738 1.043770 0.941360 3.8147 70.57 -0.2466 0.0267 0.2733 1224.2692 0.154159 -381.112533 -381.103973 -381.103029 -381.146185 30.273 -1658.909148 -1669.534758 -1679.611297 -1539.282087 11529 gdb_11530 CN(CC1CO1)C=O 5.63084 1.056290 0.956070 4.0860 67.06 -0.2442 0.0278 0.2720 1195.4287 0.141155 -400.995259 -400.986672 -400.985727 -401.029259 29.657 -1597.589596 -1607.309710 -1616.792626 -1484.918472 11530 gdb_11531 OC(CC1CC1)C=O 5.53669 1.022930 0.930850 2.1693 69.40 -0.2645 -0.0371 0.2274 1243.0655 0.152091 -384.934021 -384.925459 -384.924515 -384.967801 30.967 -1707.766371 -1718.391353 -1728.467893 -1588.579822 11531 gdb_11532 OC(CC1CN1)C=O 5.81038 0.968230 0.913930 2.7555 65.98 -0.2477 -0.0425 0.2052 1253.3807 0.140888 -400.973788 -400.965363 -400.964419 -401.007449 30.010 -1584.116350 -1593.938121 -1603.421664 -1471.232501 11532 gdb_11533 OC(CC1CO1)C=O 5.95273 0.984780 0.927850 2.3810 62.50 -0.2708 -0.0409 0.2299 1219.7666 0.128158 -420.857426 -420.849089 -420.848145 -420.891119 29.237 -1523.369086 -1532.357525 -1541.248073 -1417.242882 11533 gdb_11534 OC(CN1CC1)C=O 4.65134 1.090820 0.985330 2.7979 65.84 -0.2450 -0.0333 0.2117 1187.7141 0.140621 -400.968288 -400.959955 -400.959011 -401.001760 29.813 -1580.665051 -1590.544552 -1600.028096 -1467.662602 11534 gdb_11535 CC(=NC)OC1CC1 4.23122 1.215910 1.021430 0.9671 74.98 -0.2383 0.0315 0.2697 1209.1132 0.162815 -365.051994 -365.042511 -365.041567 -365.087744 32.803 -1769.524552 -1780.460151 -1791.129687 -1644.836631 11535 gdb_11536 CCC(=O)CC1CC1 5.91709 0.919260 0.871100 2.3649 75.62 -0.2392 -0.0054 0.2337 1400.6761 0.175077 -349.018612 -349.009269 -349.008325 -349.054020 33.036 -1897.181218 -1909.093849 -1920.356380 -1765.901315 11536 gdb_11537 CCC(=O)CC1CN1 4.07514 1.134840 0.953580 2.5118 72.13 -0.2416 -0.0148 0.2268 1250.9332 0.164254 -365.056366 -365.047270 -365.046326 -365.091533 31.906 -1772.268021 -1783.446466 -1794.116002 -1647.214263 11537 gdb_11538 CCC(=O)CC1CO1 3.99639 1.177320 1.015060 2.5988 68.74 -0.2419 -0.0123 0.2297 1194.9500 0.151537 -384.940620 -384.931679 -384.930735 -384.975278 31.120 -1711.907303 -1722.294459 -1732.370999 -1593.271706 11538 gdb_11539 CCC(=O)CN1CC1 3.38117 1.352320 1.147920 2.0564 72.45 -0.2350 -0.0184 0.2166 1120.8430 0.164000 -365.045299 -365.036243 -365.035299 -365.080460 31.696 -1765.323379 -1776.526925 -1787.196460 -1640.265855 11539 gdb_11540 CCC(=O)NC1CC1 6.04415 0.934840 0.886910 3.3851 74.81 -0.2314 0.0355 0.2670 1370.0316 0.164518 -365.085376 -365.076146 -365.075202 -365.121379 32.513 -1790.472057 -1801.566416 -1812.235952 -1665.942896 11540 gdb_11541 CCC(=O)OC1CC1 6.25157 1.009490 0.940300 1.7054 69.41 -0.2654 0.0181 0.2835 1286.5312 0.151883 -384.965332 -384.956428 -384.955484 -385.000366 31.119 -1727.414305 -1737.824680 -1747.901219 -1609.014652 11541 gdb_11542 CNC(=O)CC1CC1 4.01897 1.183700 0.960940 3.7385 72.87 -0.2349 0.0400 0.2749 1232.9783 0.165171 -365.084834 -365.075723 -365.074779 -365.119559 32.135 -1790.131947 -1801.300980 -1811.970516 -1664.800830 11542 gdb_11543 CNC(=O)CC1CN1 4.02770 1.235990 0.994750 2.4755 69.39 -0.2409 0.0337 0.2746 1179.1117 0.154315 -381.125421 -381.116581 -381.115636 -381.159708 30.963 -1666.996484 -1677.446391 -1687.522303 -1547.767891 11543 gdb_11544 CNC(=O)CC1CO1 3.97121 1.290350 1.025370 3.0420 65.99 -0.2409 0.0316 0.2725 1136.9056 0.141561 -401.009747 -401.001025 -401.000081 -401.043988 30.131 -1606.680946 -1616.316347 -1625.799890 -1494.161052 11544 gdb_11545 CNC(=O)CN1CC1 4.20533 1.186010 1.017980 3.4325 70.25 -0.2358 0.0409 0.2768 1187.7532 0.153644 -381.120953 -381.112141 -381.111196 -381.155199 30.832 -1664.192774 -1674.660251 -1684.736163 -1544.938453 11545 gdb_11546 CNC(=O)NC1CC1 6.36471 1.029160 0.941170 3.4563 70.02 -0.2380 0.0624 0.3004 1265.5088 0.153704 -381.142043 -381.132936 -381.131991 -381.176746 31.860 -1677.426938 -1687.709301 -1697.785213 -1558.459390 11546 gdb_11547 CNC(=O)OC1CC1 6.38517 1.047370 0.971140 2.3575 66.60 -0.2481 0.0643 0.3124 1232.3610 0.141126 -401.024321 -401.015395 -401.014451 -401.059320 30.592 -1615.826262 -1625.333651 -1634.817195 -1503.782020 11547 gdb_11548 COC(=O)CC1CC1 5.99671 0.980100 0.930610 1.5127 68.77 -0.2655 0.0191 0.2846 1293.7007 0.152526 -384.962390 -384.953498 -384.952554 -384.997337 30.837 -1725.568174 -1735.986078 -1746.062618 -1607.113927 11548 gdb_11549 COC(=O)CC1CN1 4.16505 1.264410 1.075530 2.1318 65.15 -0.2472 0.0086 0.2559 1119.3943 0.141791 -401.001286 -400.992658 -400.991714 -401.035674 29.636 -1601.371593 -1611.065979 -1620.549523 -1488.943943 11549 gdb_11550 COC(=O)CC1CO1 5.93697 1.004610 0.965770 2.4207 61.98 -0.2695 0.0122 0.2817 1227.1614 0.128604 -420.883948 -420.875335 -420.874391 -420.918719 29.064 -1540.011880 -1548.827126 -1557.717674 -1434.562130 11550 gdb_11551 COC(=O)CN1CC1 6.67662 1.057210 0.952850 2.0452 65.95 -0.2371 0.0150 0.2520 1222.3590 0.140702 -400.992463 -400.983762 -400.982818 -401.027047 29.767 -1595.835081 -1605.483659 -1614.967203 -1483.530422 11551 gdb_11552 COC(=O)NC1CC1 6.42628 1.069250 0.970080 2.1661 65.81 -0.2487 0.0581 0.3068 1215.2907 0.141584 -401.023660 -401.014867 -401.013922 -401.058106 30.331 -1615.411479 -1625.002326 -1634.485242 -1503.020224 11552 gdb_11553 C1CC1OC(=O)CN 6.32023 1.003180 0.935660 1.7055 65.70 -0.2460 0.0143 0.2603 1259.2700 0.141304 -401.007211 -400.998388 -400.997444 -401.042252 30.581 -1605.089583 -1614.661606 -1624.145149 -1493.071697 11553 gdb_11554 C1CC1CC(=O)CO 4.28539 1.117490 0.930630 3.2830 68.45 -0.2604 -0.0251 0.2353 1231.9547 0.152347 -384.940479 -384.931813 -384.930869 -384.975039 31.034 -1711.818824 -1722.378546 -1732.455085 -1593.121732 11554 gdb_11555 OCC(=O)CC1CN1 5.27334 1.048250 0.989850 3.4371 65.32 -0.2517 -0.0335 0.2182 1197.5646 0.141192 -400.980561 -400.972079 -400.971135 -401.014674 30.006 -1588.366469 -1598.152471 -1607.636015 -1475.766254 11555 gdb_11556 OCC(=O)CC1CO1 5.51851 0.976140 0.940530 3.6004 61.84 -0.2690 -0.0307 0.2382 1237.2880 0.128118 -420.863401 -420.854928 -420.853984 -420.898255 29.394 -1527.118453 -1536.021550 -1544.912098 -1421.720786 11556 gdb_11557 C1CN1CC(=O)CO 4.60580 1.195780 1.044390 1.6912 65.15 -0.2136 -0.0229 0.1908 1132.6390 0.140152 -400.963655 -400.954932 -400.953988 -400.997900 30.739 -1577.757801 -1587.392575 -1596.876118 -1465.240418 11557 gdb_11558 C1CC1NC(=O)CO 6.64198 0.930580 0.878310 4.3554 67.36 -0.2436 0.0215 0.2651 1312.6676 0.141273 -401.009279 -401.000546 -400.999601 -401.045929 30.666 -1606.387272 -1616.015770 -1625.498686 -1495.379047 11558 gdb_11559 C1CC1OC(=O)CO 6.51460 1.013650 0.943590 2.9563 62.36 -0.2687 0.0032 0.2719 1222.6368 0.128707 -420.886652 -420.878223 -420.877278 -420.920844 29.467 -1541.708664 -1550.639372 -1559.529292 -1435.895587 11559 gdb_11560 CC(=NC1CC1)OC 3.61369 1.242360 1.010210 0.7276 76.86 -0.2239 0.0327 0.2566 1211.4560 0.163739 -365.055895 -365.046690 -365.045746 -365.090536 32.550 -1771.972464 -1783.082511 -1793.752047 -1646.588636 11560 gdb_11561 CC(CO)CC1CC1 4.64500 0.902080 0.857220 1.2783 78.65 -0.2623 0.0778 0.3401 1427.6989 0.199151 -350.191268 -350.181574 -350.180630 -350.226121 35.331 -2005.181792 -2018.651272 -2031.099796 -1860.182660 11561 gdb_11562 CC(CO)CC1CO1 5.58441 0.928980 0.844060 2.6943 71.71 -0.2635 0.0760 0.3395 1362.7873 0.175187 -386.114355 -386.104921 -386.103977 -386.148962 33.580 -1820.584959 -1832.439859 -1843.702391 -1688.546398 11562 gdb_11563 CC(CO)CN1CC1 4.81725 0.937100 0.885850 1.2073 75.62 -0.2343 0.0737 0.3080 1367.7496 0.187562 -366.225915 -366.216480 -366.215536 -366.260429 34.177 -1878.318925 -1891.061750 -1902.917277 -1739.484441 11563 gdb_11564 CC(CO)OC1CC1 3.87698 1.188030 1.062510 2.1338 71.77 -0.2444 0.0812 0.3256 1189.3022 0.175380 -386.113952 -386.104816 -386.103872 -386.148215 33.491 -1820.332073 -1832.373971 -1843.636502 -1688.077649 11564 gdb_11565 CCC(C)CC1CC1 5.10925 0.903610 0.818870 0.1312 85.76 -0.2687 0.0884 0.3571 1500.8151 0.222558 -314.268980 -314.259069 -314.258125 -314.304006 36.600 -2190.280004 -2205.391048 -2219.025564 -2032.274493 11565 gdb_11566 CCC(C)CC1CO1 4.48917 0.926900 0.875840 1.6359 78.89 -0.2618 0.0824 0.3442 1423.9060 0.198649 -350.192193 -350.182509 -350.181565 -350.227423 34.827 -2005.762237 -2019.237993 -2031.686517 -1860.999676 11566 gdb_11567 CCC(C)CN1CC1 5.21422 0.948410 0.855050 0.9643 82.82 -0.2292 0.0869 0.3161 1431.4156 0.210974 -330.302760 -330.293078 -330.292134 -330.337489 35.460 -2062.873087 -2077.238650 -2090.280170 -1911.058579 11567 gdb_11568 CCC(C)OC1CC1 3.47913 1.223210 0.969400 0.9785 79.28 -0.2349 0.0882 0.3230 1285.0669 0.198185 -350.191436 -350.181821 -350.180877 -350.226144 35.275 -2005.287213 -2018.806267 -2031.254791 -1860.197092 11568 gdb_11569 CCC(O)CC1CC1 5.51655 0.927510 0.845870 1.3037 78.72 -0.2546 0.0699 0.3245 1433.7794 0.198776 -350.196575 -350.186822 -350.185878 -350.231726 35.498 -2008.511982 -2021.944440 -2034.392963 -1863.699847 11569 gdb_11570 CCC(O)CC1CO1 5.10531 0.916540 0.878120 2.8351 71.92 -0.2600 0.0672 0.3272 1386.2026 0.175068 -386.120418 -386.111039 -386.110095 -386.155004 33.632 -1824.389546 -1836.278959 -1847.541491 -1692.337807 11570 gdb_11571 CCC(O)CN1CC1 5.62374 0.976510 0.884380 2.0979 75.96 -0.2292 0.0681 0.2973 1363.6114 0.187278 -366.230166 -366.220755 -366.219811 -366.264518 34.284 -1880.986465 -1893.744351 -1905.599878 -1742.050325 11571 gdb_11572 COC(C)CC1CC1 3.57993 1.102160 0.951010 1.0187 79.13 -0.2476 0.0871 0.3347 1330.2008 0.198624 -350.187691 -350.178012 -350.177068 -350.222586 34.995 -2002.937192 -2016.416085 -2028.864609 -1857.964415 11572 gdb_11573 COC(C)CC1CO1 3.72640 1.087420 0.939690 2.8042 71.70 -0.2510 0.0790 0.3300 1293.4046 0.174618 -386.109955 -386.100459 -386.099515 -386.145041 33.284 -1817.823920 -1829.639914 -1840.902446 -1686.085935 11573 gdb_11574 COC(C)CN1CC1 4.09238 1.111760 0.931710 0.8376 76.05 -0.2332 0.0921 0.3253 1295.5449 0.186912 -366.218841 -366.209324 -366.208380 -366.253572 33.952 -1873.879926 -1886.571296 -1898.426823 -1735.181612 11574 gdb_11575 OCC(O)CC1CC1 5.73434 0.946270 0.859890 2.8009 71.29 -0.2546 0.0732 0.3278 1349.3701 0.176348 -386.121721 -386.112614 -386.111670 -386.155696 33.588 -1825.207190 -1837.267286 -1848.529817 -1692.772043 11575 gdb_11576 OCC(O)CC1CN1 3.08033 1.395370 1.036120 1.5086 67.61 -0.2378 0.0612 0.2989 1139.6130 0.165329 -402.157192 -402.148288 -402.147344 -402.190713 32.720 -1698.861391 -1710.159690 -1720.829226 -1572.518729 11576 gdb_11577 OCC(O)CC1CO1 3.36456 1.142310 0.951590 1.6538 64.28 -0.2567 0.0603 0.3170 1232.2374 0.151883 -422.040579 -422.031521 -422.030577 -422.074862 32.256 -1637.956622 -1648.269733 -1658.346272 -1518.829686 11577 gdb_11578 OCC(O)CN1CC1 3.92415 1.132670 0.934100 0.9467 68.42 -0.2314 0.0615 0.2929 1245.5178 0.164037 -402.150508 -402.141388 -402.140444 -402.184659 32.948 -1694.667121 -1705.829878 -1716.499414 -1568.719789 11578 gdb_11579 CC(=O)C#CC1CC1 6.11947 0.832100 0.780920 3.7304 79.57 -0.2493 -0.0421 0.2072 1464.7519 0.128537 -346.585799 -346.577031 -346.576086 -346.620613 30.141 -1626.272405 -1634.991642 -1643.881562 -1521.361685 11579 gdb_11580 CC(=O)C#CC1CN1 6.27316 0.836150 0.782470 2.4996 76.23 -0.2546 -0.0534 0.2012 1432.7389 0.117390 -362.623194 -362.614595 -362.613651 -362.657786 29.123 -1501.133932 -1509.070039 -1517.367590 -1402.461280 11580 gdb_11581 CC(=O)C#CC1CO1 6.25660 0.832360 0.775200 2.3800 71.02 -0.2627 -0.0582 0.2045 1416.3863 0.104341 -382.500217 -382.491686 -382.490742 -382.534957 28.427 -1436.235697 -1443.325921 -1451.030476 -1344.393479 11581 gdb_11582 C1CC1C#CC(=O)N 6.42900 0.836800 0.786230 3.9402 74.92 -0.2477 -0.0155 0.2323 1424.5301 0.118182 -362.655234 -362.646580 -362.645635 -362.689846 29.917 -1521.239321 -1529.140914 -1537.437838 -1422.579218 11582 gdb_11583 NC(=O)C#CC1CN1 6.59515 0.841320 0.788130 3.1397 71.47 -0.2504 -0.0275 0.2229 1392.0447 0.106991 -378.692978 -378.684447 -378.683503 -378.727517 28.924 -1396.319849 -1403.409446 -1411.114001 -1303.991312 11583 gdb_11584 NC(=O)C#CC1CO1 6.79147 0.828910 0.775320 2.5515 66.63 -0.2610 -0.0318 0.2292 1387.6524 0.094066 -398.570362 -398.561984 -398.561040 -398.604801 28.163 -1331.648144 -1337.945197 -1345.056756 -1245.994421 11584 gdb_11585 CC(=N)OCC1CC1 5.56475 0.960580 0.872020 1.2273 73.78 -0.2569 0.0372 0.2941 1360.1515 0.164652 -365.062594 -365.053641 -365.052696 -365.097239 31.789 -1776.176147 -1787.444326 -1798.113234 -1650.794829 11585 gdb_11586 CC(=N)OCC1CN1 5.67911 0.972350 0.881660 1.3355 70.34 -0.2464 0.0312 0.2777 1323.7708 0.153521 -381.101875 -381.093109 -381.092165 -381.136347 30.738 -1652.221157 -1662.717500 -1672.794039 -1533.108653 11586 gdb_11587 CC(=N)OCC1CO1 5.90578 0.949070 0.864530 2.5653 66.79 -0.2678 0.0311 0.2989 1323.8393 0.140505 -400.979435 -400.970790 -400.969846 -401.013673 30.040 -1587.659893 -1597.343612 -1606.827156 -1475.138117 11587 gdb_11588 CC(=O)CCC1CC1 5.69867 0.846880 0.787340 2.5918 75.89 -0.2407 -0.0072 0.2336 1488.8657 0.174953 -349.018960 -349.009595 -349.008651 -349.054429 33.065 -1897.399591 -1909.298416 -1920.560948 -1766.157966 11588 gdb_11589 CC(=O)CCC1CO1 5.85608 0.868750 0.798920 1.6402 68.96 -0.2457 -0.0109 0.2348 1421.5066 0.150926 -384.942098 -384.932931 -384.931987 -384.977762 31.333 -1712.834761 -1723.080101 -1733.156640 -1594.830439 11589 gdb_11590 CC(=O)CCN1CC1 5.92884 0.885880 0.817180 2.1134 72.91 -0.2327 -0.0098 0.2229 1420.3892 0.163241 -365.052605 -365.043433 -365.042489 -365.087860 31.976 -1769.907960 -1781.038714 -1791.708250 -1644.909422 11590 gdb_11591 CC(=O)COC1CC1 3.72742 1.238160 1.198860 1.7756 68.24 -0.2329 -0.0178 0.2151 1097.2588 0.150937 -384.928951 -384.919952 -384.919008 -384.964061 31.545 -1704.584900 -1714.935661 -1725.012201 -1586.232938 11591 gdb_11592 CC(=O)NCC1CC1 5.64354 0.919360 0.833060 3.5353 73.93 -0.2387 0.0384 0.2771 1400.1800 0.164783 -365.088155 -365.078920 -365.077976 -365.123989 32.266 -1792.215905 -1803.307126 -1813.976662 -1667.580695 11592 gdb_11593 CC(=O)NCC1CN1 5.85365 0.920350 0.834620 2.4412 70.46 -0.2434 0.0318 0.2752 1372.3153 0.153580 -381.127432 -381.118350 -381.117406 -381.163310 31.259 -1668.258404 -1678.556455 -1688.632994 -1550.028179 11593 gdb_11594 CC(=O)NCC1CO1 5.80085 0.949550 0.861510 1.9843 66.84 -0.2458 0.0322 0.2780 1322.0888 0.140814 -401.010811 -401.001839 -401.000895 -401.046542 30.472 -1607.348616 -1616.827139 -1626.310683 -1495.763710 11594 gdb_11595 CC(=O)OCC1CC1 5.70865 0.956760 0.872630 2.0709 69.35 -0.2631 0.0204 0.2835 1340.8263 0.152176 -384.967422 -384.958446 -384.957502 -385.002728 30.956 -1728.725799 -1739.090993 -1749.167532 -1610.496828 11595 gdb_11596 CC(=O)OCC1CN1 4.81268 1.233240 1.112980 2.3294 65.20 -0.2433 0.0085 0.2519 1103.0131 0.141642 -401.008533 -401.000016 -400.999071 -401.042623 29.636 -1605.919150 -1615.683190 -1625.166106 -1493.304503 11596 gdb_11597 CC(=O)OCC1CO1 6.10175 0.955440 0.870940 1.6293 62.48 -0.2708 0.0140 0.2848 1298.9350 0.128038 -420.887611 -420.878857 -420.877912 -420.923012 29.237 -1542.310445 -1551.037213 -1559.927133 -1437.256026 11597 gdb_11598 C1CC1CCC(=O)N 5.89290 0.854640 0.809740 3.4638 72.34 -0.2428 0.0358 0.2787 1431.6572 0.164924 -365.089822 -365.080635 -365.079691 -365.125058 32.657 -1793.261962 -1804.383304 -1815.052840 -1668.251502 11598 gdb_11599 NC(=O)CCC1CO1 6.04298 0.876990 0.801740 1.8766 65.38 -0.2471 0.0320 0.2791 1378.8133 0.140768 -401.013274 -401.004175 -401.003231 -401.048911 30.995 -1608.894170 -1618.293000 -1627.776544 -1497.250279 11599 gdb_11600 C1CN1CCC(=O)N 6.13494 0.891690 0.841070 2.5793 69.32 -0.2294 0.0339 0.2633 1365.3827 0.152797 -381.123914 -381.114634 -381.113690 -381.160582 31.736 -1666.050828 -1676.224631 -1686.301171 -1548.316334 11600 gdb_11601 C1CC1OCC(=O)N 4.47347 1.182950 1.114640 3.0644 64.69 -0.2349 0.0330 0.2680 1104.4139 0.141277 -401.004796 -400.996259 -400.995315 -401.039022 30.801 -1603.574149 -1613.325639 -1622.809183 -1491.044843 11601 gdb_11602 C1CC1CNC(=O)N 6.12173 0.905600 0.817740 3.6192 69.73 -0.2402 0.0604 0.3006 1382.9077 0.154546 -381.149345 -381.140592 -381.139648 -381.184028 31.692 -1682.009009 -1692.513510 -1702.590049 -1563.028910 11602 gdb_11603 NC(=O)NCC1CN1 4.62554 1.239690 1.111760 4.0790 65.20 -0.2314 0.0493 0.2806 1089.0987 0.143953 -397.191230 -397.182938 -397.181994 -397.224261 30.473 -1559.688052 -1569.592654 -1579.076198 -1446.048682 11603 gdb_11604 NC(=O)NCC1CO1 6.35953 0.929810 0.840310 2.0340 62.79 -0.2479 0.0559 0.3038 1310.2496 0.130605 -417.072168 -417.063696 -417.062752 -417.106454 29.945 -1497.246514 -1506.149612 -1515.040159 -1391.132232 11604 gdb_11605 C1CC1COC(=O)N 6.00100 0.960880 0.877430 2.5071 65.46 -0.2624 0.0597 0.3220 1303.1620 0.142038 -401.031379 -401.022817 -401.021872 -401.065786 30.506 -1620.255221 -1629.991023 -1639.473939 -1507.839494 11605 gdb_11606 NC(=O)OCC1CN1 6.14105 0.972330 0.887050 1.1262 62.06 -0.2514 0.0546 0.3059 1267.1082 0.130826 -417.070543 -417.062127 -417.061182 -417.104890 29.522 -1496.226812 -1505.165050 -1514.054970 -1390.150808 11606 gdb_11607 NC(=O)OCC1CO1 6.51752 0.956540 0.868410 1.1567 58.64 -0.2696 0.0535 0.3231 1266.1296 0.117931 -436.951821 -436.943487 -436.942543 -436.986417 28.786 -1433.998627 -1442.099768 -1450.397320 -1334.816437 11607 gdb_11608 [O-]C(=O)CCC1C[NH2+]1 4.55581 1.260600 1.066540 6.9539 64.85 -0.2398 0.0367 0.2766 1089.2769 0.143054 -401.014924 -401.007127 -401.006183 -401.047738 28.481 -1609.929560 -1620.145407 -1629.628950 -1496.514211 11608 gdb_11609 [O-]C(=O)C[NH2+]C1CC1 4.36777 1.198260 1.119920 5.1806 64.44 -0.2475 0.0213 0.2687 1095.6807 0.142846 -401.010851 -401.002913 -401.001969 -401.044039 29.056 -1607.373716 -1617.501084 -1626.984627 -1494.193055 11609 gdb_11610 CC(C)C#CC1CC1 5.26682 0.820010 0.759470 0.1950 86.55 -0.2259 0.0546 0.2806 1577.3943 0.175788 -311.839978 -311.830524 -311.829580 -311.875566 33.927 -1921.762628 -1933.606233 -1944.868764 -1790.851700 11610 gdb_11611 CC(C)C#CC1CN1 5.42907 0.821240 0.756260 1.8627 83.09 -0.2282 0.0407 0.2690 1550.1738 0.164625 -327.879082 -327.869741 -327.868796 -327.915461 32.928 -1797.696568 -1808.721901 -1819.390809 -1673.659374 11611 gdb_11612 CC(C)C#CC1CO1 5.40499 0.820460 0.767760 1.9504 79.02 -0.2456 0.0279 0.2735 1522.5817 0.151655 -347.757983 -347.748734 -347.747789 -347.794460 32.187 -1733.976794 -1744.171306 -1754.247218 -1616.738660 11612 gdb_11613 CC(O)C#CC1CC1 5.54123 0.815810 0.759310 1.9015 79.36 -0.2376 0.0374 0.2750 1528.5139 0.152241 -347.762947 -347.753756 -347.752812 -347.797985 32.717 -1737.091749 -1747.322656 -1757.399195 -1618.950630 11613 gdb_11614 CC(O)C#CC1CN1 5.68295 0.818070 0.760580 1.3503 75.84 -0.2380 0.0221 0.2600 1497.1377 0.141144 -363.801458 -363.792438 -363.791494 -363.836330 31.674 -1612.653577 -1622.102607 -1631.586151 -1500.785665 11614 gdb_11615 CC(O)C#CC1CO1 5.89365 0.806230 0.748560 2.6974 71.84 -0.2568 0.0128 0.2696 1493.9424 0.128071 -383.679575 -383.670598 -383.669654 -383.714921 30.984 -1548.441836 -1557.029297 -1565.919844 -1443.608927 11615 gdb_11616 CC(C)CCC1CC1 4.89351 0.820840 0.745160 0.0479 86.10 -0.2689 0.0868 0.3557 1623.7947 0.222456 -314.270592 -314.260672 -314.259728 -314.305894 36.585 -2191.291548 -2206.396945 -2220.031461 -2033.459230 11616 gdb_11617 CC(C)CCC1CO1 5.05835 0.836120 0.758840 1.6840 79.18 -0.2619 0.0848 0.3468 1555.3730 0.198549 -350.193682 -350.184013 -350.183069 -350.228843 34.824 -2006.696598 -2020.181767 -2032.630290 -1861.890739 11617 gdb_11618 CC(C)CCN1CC1 5.01886 0.860810 0.777360 1.0773 83.15 -0.2294 0.0848 0.3142 1547.5889 0.210794 -330.304269 -330.294564 -330.293619 -330.339280 35.471 -2063.819998 -2078.171129 -2091.212021 -1912.182448 11618 gdb_11619 CC(C)COC1CC1 4.92466 0.928320 0.875880 0.8981 79.41 -0.2429 0.0882 0.3312 1429.2902 0.198296 -350.189808 -350.180181 -350.179237 -350.224782 35.076 -2004.265629 -2017.777152 -2030.225676 -1859.342425 11619 gdb_11620 CC(C)OCC1CC1 4.93372 0.896340 0.847350 0.8815 79.84 -0.2454 0.0874 0.3328 1469.5159 0.198447 -350.191914 -350.182247 -350.181303 -350.227117 35.033 -2005.587162 -2019.073586 -2031.522109 -1860.807658 11620 gdb_11621 CC(C)OCC1CN1 5.02297 0.907510 0.855370 2.5345 76.41 -0.2432 0.0777 0.3209 1432.6234 0.187300 -366.231350 -366.221862 -366.220918 -366.266387 33.999 -1881.729436 -1894.439003 -1906.294531 -1743.223140 11621 gdb_11622 CC(C)OCC1CO1 4.68577 1.111170 0.958270 1.4031 72.42 -0.2461 0.0870 0.3331 1256.8213 0.174647 -386.112445 -386.103161 -386.102217 -386.147212 33.262 -1819.386417 -1831.335443 -1842.597975 -1687.448257 11622 gdb_11623 CC(O)CCC1CC1 5.24198 0.818830 0.748380 1.4368 78.97 -0.2571 0.0741 0.3311 1572.3766 0.198990 -350.197461 -350.187844 -350.186899 -350.232341 35.365 -2009.067955 -2022.585754 -2035.033650 -1864.085766 11623 gdb_11624 CC(O)CCC1CO1 5.13412 0.852030 0.815240 1.1848 71.94 -0.2623 0.0736 0.3359 1457.6940 0.175050 -386.120834 -386.111458 -386.110513 -386.155681 33.607 -1824.650590 -1836.541885 -1847.803789 -1692.762631 11624 gdb_11625 CC(O)CCN1CC1 5.38645 0.859310 0.781410 1.0826 76.05 -0.2300 0.0734 0.3034 1496.5188 0.187311 -366.231374 -366.221962 -366.221018 -366.266049 34.249 -1881.744496 -1894.501754 -1906.357282 -1743.011042 11625 gdb_11626 CC(O)COC1CC1 4.53067 1.031400 0.986390 2.0865 71.96 -0.2545 0.0829 0.3374 1278.8347 0.175385 -386.116125 -386.106986 -386.106042 -386.150549 33.446 -1821.695650 -1833.735665 -1844.998197 -1689.542255 11626 gdb_11627 O=C1C2CC1(C2)C#C 3.48803 1.889080 1.507430 2.8543 70.06 -0.2401 0.0044 0.2446 847.6435 0.106640 -345.337604 -345.330779 -345.329835 -345.368506 26.304 -1470.870428 -1479.031810 -1486.736366 -1376.875855 11627 gdb_11628 O=C1C2CC1(C2)C#N 3.49096 1.903490 1.518350 4.9793 64.45 -0.2688 -0.0156 0.2532 823.4271 0.096407 -361.442045 -361.435583 -361.434639 -361.472771 24.201 -1387.803924 -1395.303912 -1402.415472 -1300.076284 11628 gdb_11629 O=C1C2CC1(N2)C#C 3.52690 1.911130 1.518230 1.6034 67.14 -0.2477 -0.0070 0.2407 827.8402 0.095038 -361.370266 -361.363512 -361.362568 -361.401149 25.643 -1342.761956 -1350.078711 -1357.190270 -1255.132834 11629 gdb_11630 O=C1C2CC1(N2)C#N 3.53360 1.922580 1.527390 4.1623 61.62 -0.2772 -0.0286 0.2486 804.6718 0.084712 -377.472555 -377.466156 -377.465211 -377.503262 23.594 -1258.345053 -1264.995393 -1271.513329 -1176.982863 11630 gdb_11631 O=C1C2CC1(O2)C#C 3.56644 1.923260 1.523590 2.6252 63.32 -0.2558 -0.0233 0.2325 813.7189 0.081579 -381.241224 -381.234448 -381.233504 -381.272173 25.370 -1274.057878 -1280.472275 -1286.990839 -1193.207736 11631 gdb_11632 O=C1C2CC1(O2)C#N 3.57925 1.932550 1.532200 4.5714 57.79 -0.2866 -0.0462 0.2404 791.0353 0.071175 -397.341400 -397.334973 -397.334029 -397.372170 23.364 -1188.315048 -1194.059266 -1199.984833 -1113.729956 11632 gdb_11633 O=CC12CC(C1)C2=O 3.42437 1.844730 1.523660 3.4776 64.15 -0.2506 -0.0408 0.2097 841.2932 0.106650 -382.511925 -382.505047 -382.504103 -382.543428 25.126 -1443.582572 -1451.710069 -1459.414624 -1349.709108 11633 gdb_11634 O=CC12CC(N1)C2=O 3.40778 1.881620 1.541770 3.4774 60.91 -0.2589 -0.0512 0.2077 821.0462 0.094569 -398.538465 -398.531632 -398.530688 -398.569928 24.678 -1311.632489 -1318.899044 -1326.010603 -1224.111299 11634 gdb_11635 O=CC12CC(O1)C2=O 3.51877 1.884300 1.550210 4.0925 57.64 -0.2637 -0.0521 0.2116 805.6963 0.081430 -418.414028 -418.407209 -418.406265 -418.445472 24.277 -1245.818091 -1252.204877 -1258.723441 -1165.022542 11635 gdb_11636 CC1C2CC1(C2)C#C 3.11016 1.887210 1.464010 0.6527 79.61 -0.2543 0.0459 0.3002 927.2864 0.153663 -310.590295 -310.582744 -310.581800 -310.621749 29.877 -1765.426918 -1776.687567 -1786.764107 -1645.292830 11636 gdb_11637 CC1C2CC1(C2)C#N 3.11115 1.903870 1.475200 4.2278 73.87 -0.3029 0.0255 0.3285 902.4121 0.143534 -326.697686 -326.690505 -326.689561 -326.728954 27.738 -1684.211566 -1694.815213 -1704.298756 -1570.338135 11637 gdb_11638 CC1C2CC1(N2)C#N 3.15381 1.909440 1.482470 4.4624 70.30 -0.2598 0.0079 0.2677 884.9351 0.131870 -342.728280 -342.721167 -342.720223 -342.759527 27.137 -1554.805405 -1564.562542 -1573.453090 -1447.296170 11638 gdb_11639 CC1C2CC1(O2)C#C 3.21520 1.893270 1.479390 2.0872 72.07 -0.2391 0.0150 0.2541 894.2004 0.128867 -346.500143 -346.492688 -346.491743 -346.531573 28.879 -1572.522494 -1582.065651 -1590.955571 -1465.488284 11639 gdb_11640 CC1C2CC1(O2)C#N 3.22102 1.908810 1.490850 4.6195 66.44 -0.2632 -0.0074 0.2558 869.8555 0.118528 -362.603663 -362.596556 -362.595611 -362.634918 26.853 -1488.878054 -1497.750404 -1506.047328 -1388.111404 11640 gdb_11641 CC1N2CC1(C2)C#C 3.27864 1.849520 1.455410 1.2857 75.45 -0.2388 0.0364 0.2752 912.6345 0.142044 -326.614498 -326.607025 -326.606080 -326.645998 29.061 -1632.010347 -1642.430761 -1651.913677 -1518.282498 11641 gdb_11642 CC1N2CC1(C2)C#N 3.27558 1.865210 1.465780 2.4155 69.91 -0.2576 0.0152 0.2728 887.9128 0.131761 -342.720576 -342.713444 -342.712500 -342.751908 27.040 -1549.971075 -1559.716290 -1568.606838 -1442.515179 11642 gdb_11643 CN1C2CC1(C2)C#C 3.26101 1.955330 1.532430 1.1219 76.47 -0.2174 0.0296 0.2470 884.3169 0.141306 -326.613041 -326.605575 -326.604631 -326.644379 29.341 -1631.096066 -1641.520873 -1651.004417 -1517.266561 11643 gdb_11644 CN1C2CC1(C2)C#N 3.25730 1.976190 1.545580 4.1557 70.77 -0.2378 0.0081 0.2459 859.6773 0.131073 -342.718324 -342.711214 -342.710270 -342.749483 27.270 -1548.557925 -1558.316945 -1567.207493 -1440.993470 11644 gdb_11645 NC1C2CC1(N2)C#N 3.25990 1.882050 1.485910 3.6301 67.40 -0.2481 0.0067 0.2548 862.7458 0.120992 -358.775623 -358.768680 -358.767735 -358.806630 26.799 -1435.909392 -1444.884026 -1453.180950 -1334.626929 11645 gdb_11646 NC1C2CC1(O2)C#N 3.33539 1.876460 1.492310 4.0282 63.67 -0.2527 -0.0083 0.2444 848.6126 0.107645 -378.650358 -378.643420 -378.642476 -378.681372 26.531 -1369.575416 -1377.664634 -1385.369190 -1275.034910 11646 gdb_11647 OC1C2CC1(C2)C#C 3.24938 1.878030 1.483150 1.4885 72.33 -0.2452 0.0405 0.2857 882.6074 0.130037 -346.517104 -346.509838 -346.508894 -346.548255 28.712 -1583.165674 -1592.827430 -1601.717978 -1475.956389 11647 gdb_11648 OC1C2CC1(C2)C#N 3.28306 1.923590 1.511760 5.2297 66.75 -0.2822 0.0262 0.3085 850.6859 0.119868 -362.624166 -362.617218 -362.616273 -362.655195 26.574 -1501.743871 -1510.715995 -1519.012919 -1400.835404 11648 gdb_11649 OC1C2CC1(N2)C#C 3.35117 1.883460 1.495660 1.9467 69.07 -0.2407 0.0243 0.2650 861.3281 0.118574 -362.551858 -362.544721 -362.543777 -362.582930 27.886 -1456.369950 -1465.223475 -1473.521026 -1355.488466 11649 gdb_11650 OC1C2CC1(N2)C#N 3.35812 1.897590 1.507000 3.6252 63.57 -0.2646 0.0034 0.2680 837.0143 0.108352 -378.656894 -378.650138 -378.649194 -378.687759 25.778 -1373.676814 -1381.880240 -1389.584795 -1279.042810 11650 gdb_11651 OC1C2CC1(O2)C#C 3.42416 1.877950 1.501770 1.8860 65.18 -0.2419 0.0103 0.2523 847.1139 0.105408 -382.427686 -382.420565 -382.419620 -382.458757 27.545 -1390.721841 -1398.696853 -1406.400781 -1296.577294 11651 gdb_11652 OC1C2CC1(O2)C#N 3.43495 1.891210 1.513400 3.6466 59.73 -0.2670 -0.0116 0.2555 822.9471 0.095035 -398.531001 -398.524226 -398.523282 -398.561905 25.522 -1306.948762 -1314.251712 -1321.363272 -1219.076795 11652 gdb_11653 CC1C2CC1(C2)C=O 3.01290 1.870420 1.489310 2.7969 73.44 -0.2439 -0.0271 0.2168 918.6764 0.153652 -347.764857 -347.757248 -347.756304 -347.796999 28.690 -1738.290291 -1749.513917 -1759.590457 -1618.331906 11653 gdb_11654 CC1C2CC1(O2)C=O 2.95902 2.003860 1.516270 2.3464 65.81 -0.2499 -0.0410 0.2089 874.0185 0.128480 -383.676038 -383.668373 -383.667429 -383.708591 27.936 -1546.222337 -1555.633089 -1564.523637 -1439.636795 11654 gdb_11655 CC1N2CC1(C2)C=O 3.16393 1.837920 1.483770 1.7850 69.45 -0.2261 -0.0372 0.1888 902.8548 0.141859 -363.787487 -363.779913 -363.778969 -363.819751 28.023 -1603.886649 -1614.243057 -1623.726601 -1490.382193 11655 gdb_11656 CN1C2CC1(C2)C=O 3.21724 1.889060 1.535460 2.1956 70.14 -0.2287 -0.0376 0.1911 883.6595 0.141230 -363.787919 -363.780369 -363.779425 -363.819933 28.241 -1604.157733 -1614.529201 -1624.012745 -1490.496400 11656 gdb_11657 OC1C2CC1(C2)C=O 3.11537 1.888310 1.519690 2.6413 66.33 -0.2454 -0.0303 0.2151 869.2381 0.130057 -383.692429 -383.685146 -383.684202 -383.724158 27.479 -1556.507837 -1566.158298 -1575.048845 -1449.405228 11657 gdb_11658 OC1C2CC1(N2)C=O 3.08021 2.100970 1.562000 1.0316 62.29 -0.2528 -0.0460 0.2067 825.0359 0.118591 -399.727552 -399.720357 -399.719413 -399.759291 26.660 -1429.943664 -1438.760165 -1447.057717 -1329.224704 11658 gdb_11659 OC1C2CC1(O2)C=O 3.10819 2.046790 1.544600 1.0771 58.84 -0.2535 -0.0458 0.2076 821.6288 0.104959 -419.603376 -419.595997 -419.595052 -419.636070 26.580 -1364.293045 -1372.105532 -1379.809460 -1270.910920 11659 gdb_11660 CCC12CC(C1)C2=O 3.06681 1.892940 1.515850 2.8723 72.10 -0.2353 0.0152 0.2505 917.9240 0.153922 -347.781735 -347.774084 -347.773139 -347.813850 28.918 -1748.881388 -1760.078659 -1770.154571 -1628.906060 11660 gdb_11661 CCC12CC(N1)C2=O 3.07381 1.931970 1.533890 3.3975 68.92 -0.2456 0.0012 0.2468 896.1795 0.141861 -363.810838 -363.803195 -363.802251 -363.842987 28.477 -1618.539611 -1628.852722 -1638.336265 -1504.962992 11661 gdb_11662 CCC12CC(O1)C2=O 3.07287 1.990400 1.550080 2.6324 65.36 -0.2517 -0.0079 0.2438 874.3364 0.128962 -383.691256 -383.683653 -383.682708 -383.723341 28.051 -1555.771769 -1565.221427 -1574.111347 -1448.892553 11662 gdb_11663 COC12CC(C1)C2=O 3.12226 2.043780 1.591570 2.2956 65.15 -0.2290 0.0080 0.2370 852.3548 0.129959 -383.696424 -383.688981 -383.688037 -383.728407 27.424 -1559.014735 -1568.564795 -1577.455342 -1452.071514 11663 gdb_11664 OCC12CC(C1)C2=O 3.13597 1.969460 1.551310 2.8192 64.91 -0.2456 0.0060 0.2516 858.3855 0.130787 -383.701968 -383.694665 -383.693721 -383.733832 27.357 -1562.493645 -1572.131556 -1581.022103 -1455.475750 11664 gdb_11665 OCC12CC(N1)C2=O 3.14070 1.949930 1.560950 4.3442 61.95 -0.2515 -0.0071 0.2443 845.5087 0.118758 -399.729573 -399.722347 -399.721403 -399.761222 26.880 -1431.211860 -1440.008908 -1448.306460 -1330.436424 11665 gdb_11666 OCC12CC(O1)C2=O 3.13125 1.975210 1.536240 1.7079 58.12 -0.2606 -0.0162 0.2444 835.5489 0.105667 -419.608212 -419.600872 -419.599928 -419.640391 26.591 -1367.327678 -1375.164638 -1382.869194 -1273.622387 11666 gdb_11667 CC1C2CC1(CO)C2 3.27664 1.658630 1.377830 1.4543 75.76 -0.2630 0.0752 0.3381 991.1457 0.177235 -348.951087 -348.942922 -348.941978 -348.983508 31.270 -1854.808672 -1867.460509 -1878.723040 -1721.654400 11667 gdb_11668 CC1C2CC1(CO)O2 3.59176 1.639600 1.404220 2.2689 67.95 -0.2416 0.0742 0.3159 950.9356 0.152957 -384.869292 -384.861394 -384.860450 -384.901408 30.053 -1667.148341 -1678.189989 -1688.266529 -1546.917617 11668 gdb_11669 CC1N2CC1(CO)C2 3.44154 1.638630 1.373780 2.9628 71.90 -0.2213 0.0681 0.2894 975.1570 0.165580 -364.975995 -364.967889 -364.966945 -365.008502 30.530 -1721.834495 -1733.634175 -1744.303710 -1595.111563 11669 gdb_11670 CCC12CC(C1)C2C 3.20169 1.637630 1.362030 0.2477 82.60 -0.2784 0.0924 0.3708 1045.0073 0.200736 -313.032030 -313.023679 -313.022735 -313.064535 32.534 -2041.934366 -2056.247219 -2068.695743 -1895.717867 11670 gdb_11671 CCC12CC(C1)C2O 3.28613 1.647980 1.381750 1.4388 74.98 -0.2472 0.0742 0.3214 995.2896 0.177088 -348.959763 -348.951647 -348.950703 -348.992113 31.401 -1860.252941 -1872.935525 -1884.198056 -1727.054115 11671 gdb_11672 CCC12CC(O1)C2C 3.33655 1.719730 1.424630 1.6896 75.32 -0.2312 0.0925 0.3237 985.5027 0.175974 -348.951130 -348.942874 -348.941930 -348.983568 31.601 -1854.835655 -1867.430388 -1878.692920 -1721.692051 11672 gdb_11673 CCC12CC(O1)C2O 3.42178 1.744780 1.457080 1.6890 67.90 -0.2483 0.0816 0.3299 932.2552 0.153063 -384.880709 -384.872995 -384.872051 -384.912714 29.722 -1674.312611 -1685.469721 -1695.546261 -1554.012233 11673 gdb_11674 CCC12CN(C1)C2C 3.35944 1.617610 1.357770 1.9426 78.71 -0.2204 0.0811 0.3015 1029.5731 0.189061 -329.057308 -329.049001 -329.048057 -329.089922 31.807 -1909.192367 -1922.643650 -1934.499178 -1769.421640 11674 gdb_11675 COC12CC(C1)C2C 3.23398 1.783450 1.455900 0.9276 75.68 -0.2467 0.0980 0.3447 967.9950 0.176907 -348.950679 -348.942566 -348.941622 -348.983059 30.961 -1854.552649 -1867.237116 -1878.499647 -1721.372649 11675 gdb_11676 COC12CC(C1)C2O 3.36349 1.811200 1.490150 1.6772 68.40 -0.2475 0.0812 0.3287 914.0991 0.153391 -384.877068 -384.869255 -384.868311 -384.909123 29.713 -1672.027851 -1683.122838 -1693.199377 -1551.758848 11676 gdb_11677 COC12CN(C1)C2C 3.38907 1.760220 1.450990 1.5555 72.15 -0.2392 0.0818 0.3209 952.5836 0.165238 -364.978327 -364.970242 -364.969298 -365.010851 30.206 -1723.297846 -1735.110703 -1745.780239 -1596.585581 11677 gdb_11678 OCC12CC(C1)C2O 3.35314 1.649030 1.388060 1.8663 67.78 -0.2477 0.0649 0.3125 945.6611 0.153752 -384.879218 -384.871329 -384.870385 -384.911403 30.104 -1673.376995 -1684.424291 -1694.500831 -1553.189569 11678 gdb_11679 OCC12CC(O1)C2O 3.51218 1.765350 1.480850 1.3991 60.64 -0.2570 0.0640 0.3211 876.8573 0.129919 -420.800538 -420.793199 -420.792254 -420.832131 28.208 -1487.671354 -1497.286047 -1506.175967 -1380.227381 11679 gdb_11680 N=C1CC2(CN12)C#N 5.52249 1.480240 1.343720 4.2727 65.87 -0.2716 -0.0282 0.2434 885.4323 0.096226 -357.608897 -357.602236 -357.601292 -357.639778 24.934 -1331.629946 -1339.004432 -1346.115992 -1243.639379 11680 gdb_11681 N=C1OC2(CC12)C#C 5.08718 1.554460 1.356910 2.5434 68.31 -0.2566 -0.0059 0.2507 885.7712 0.094402 -361.395436 -361.388610 -361.387666 -361.426337 26.212 -1358.556357 -1365.827932 -1372.939491 -1270.938531 11681 gdb_11682 N=C1OC2(CC12)C#N 5.12091 1.562780 1.365660 2.8013 62.48 -0.2885 -0.0288 0.2597 860.4213 0.084038 -377.496993 -377.490526 -377.489582 -377.527720 24.139 -1273.680118 -1280.287787 -1286.806351 -1192.330478 11682 gdb_11683 O=C1CC2(CC12)C#C 5.02506 1.444250 1.309890 2.7576 70.70 -0.2478 -0.0228 0.2250 923.5125 0.105810 -345.362115 -345.355032 -345.354088 -345.393339 27.187 -1486.251301 -1494.250786 -1501.955342 -1392.458786 11683 gdb_11684 O=C1CC2(CC12)C#N 5.10294 1.448390 1.313750 2.5795 64.68 -0.2684 -0.0426 0.2258 898.4037 0.095664 -361.466989 -361.460302 -361.459358 -361.497997 24.972 -1403.456509 -1410.815307 -1417.926867 -1315.905826 11684 gdb_11685 O=C1CC2(CN12)C#C 5.45610 1.477700 1.345920 3.6411 66.34 -0.2554 -0.0245 0.2309 889.1917 0.094121 -361.406196 -361.399253 -361.398309 -361.437264 26.289 -1365.308354 -1372.506510 -1379.618070 -1277.795322 11685 gdb_11686 O=C1CC2(CN12)C#N 5.51033 1.486060 1.351230 3.3901 60.55 -0.2782 -0.0452 0.2329 864.0529 0.083823 -377.508584 -377.502019 -377.501075 -377.539439 24.174 -1280.953574 -1287.499748 -1294.018312 -1199.684256 11686 gdb_11687 O=C1CC2(NC12)C#C 5.42944 1.429500 1.307310 3.2878 67.26 -0.2403 -0.0312 0.2092 907.9661 0.094124 -361.394994 -361.388008 -361.387064 -361.426164 26.511 -1358.278999 -1365.450171 -1372.561731 -1270.829972 11687 gdb_11688 O=C1CC2(NC12)C#N 5.48257 1.436330 1.313440 1.1247 61.43 -0.2667 -0.0512 0.2155 882.4458 0.083829 -377.497729 -377.491119 -377.490175 -377.528695 24.383 -1274.141964 -1280.659900 -1287.178464 -1192.942300 11688 gdb_11689 O=C1CC2(OC12)C#C 5.78731 1.420640 1.302400 2.6988 63.12 -0.2511 -0.0418 0.2093 895.6748 0.081275 -381.273553 -381.266673 -381.265729 -381.304678 25.724 -1294.344617 -1300.693753 -1307.212316 -1213.604916 11689 gdb_11690 O=C1CC2(OC12)C#N 5.83418 1.427480 1.308550 1.2766 57.42 -0.2758 -0.0629 0.2129 870.4537 0.070916 -397.374415 -397.367893 -397.366948 -397.405340 23.678 -1209.032258 -1214.716862 -1220.641802 -1134.544430 11690 gdb_11691 O=C1NC2(CC12)C#C 5.49985 1.473090 1.312310 3.4182 66.50 -0.2462 -0.0087 0.2374 898.3426 0.094787 -361.418361 -361.411512 -361.410568 -361.449237 26.338 -1372.942001 -1380.199143 -1387.310702 -1285.308487 11691 gdb_11692 O=C1OC2(CC12)C#C 5.12123 1.560020 1.362610 4.1488 62.63 -0.2651 -0.0181 0.2470 864.8396 0.082404 -381.298242 -381.291586 -381.290642 -381.329066 25.141 -1309.837186 -1316.326884 -1322.845448 -1228.908606 11692 gdb_11693 O=C1OC2(CC12)C#N 5.16358 1.567310 1.371000 3.8040 57.00 -0.3031 -0.0415 0.2616 839.9038 0.072025 -397.398704 -397.392401 -397.391457 -397.429350 23.093 -1224.273824 -1230.095853 -1236.021420 -1149.610921 11693 gdb_11694 N=C1OC2(CC12)C=O 4.26142 1.695270 1.374610 3.3457 62.28 -0.2669 -0.0482 0.2187 864.9625 0.094604 -398.573437 -398.566688 -398.565743 -398.604602 24.912 -1333.577734 -1340.896999 -1348.007931 -1245.869546 11694 gdb_11695 O=CC12CC(=O)C1N2 4.48595 1.544470 1.320840 1.8882 60.67 -0.2586 -0.0593 0.1993 886.3872 0.094662 -398.579243 -398.572387 -398.571442 -398.610628 24.986 -1337.221051 -1344.473173 -1351.584105 -1249.650916 11695 gdb_11696 O=CC12CC(=O)C1O2 5.97368 1.396370 1.293970 2.1449 57.30 -0.2646 -0.0699 0.1946 890.5882 0.081327 -418.448668 -418.441776 -418.440832 -418.480202 24.524 -1267.555002 -1273.895981 -1280.414544 -1186.815929 11696 gdb_11697 O=CC12CC1C(=O)C2 4.24969 1.558620 1.318230 3.2371 64.51 -0.2576 -0.0494 0.2082 903.7291 0.106066 -382.542272 -382.535288 -382.534344 -382.573721 25.824 -1462.625588 -1470.686568 -1478.391124 -1368.718238 11697 gdb_11698 O=CC12CC1C(=O)N2 4.05171 1.705490 1.372210 3.4319 60.91 -0.2577 -0.0478 0.2099 861.0392 0.094411 -398.596024 -398.588956 -398.588012 -398.627588 25.663 -1347.751280 -1354.870370 -1361.981929 -1260.293468 11698 gdb_11699 O=CC12CC1C(=O)O2 4.29008 1.701150 1.380420 5.0097 56.85 -0.2770 -0.0563 0.2207 844.6212 0.082560 -418.475400 -418.468805 -418.467861 -418.506505 23.878 -1284.329573 -1290.856922 -1297.375485 -1203.321299 11699 gdb_11700 O=CC12CN1C(=O)C2 4.68232 1.571050 1.346860 3.1151 60.00 -0.2656 -0.0569 0.2087 873.0690 0.094281 -398.585525 -398.578631 -398.577687 -398.616904 25.055 -1341.163063 -1348.391339 -1355.502899 -1253.589162 11700 gdb_11701 CC1CC2(CC12)C#C 5.54362 1.330700 1.215230 0.9197 80.16 -0.2289 0.0419 0.2708 1038.7278 0.152894 -310.614100 -310.606166 -310.605222 -310.645884 30.902 -1780.364770 -1791.385083 -1801.461622 -1660.437760 11701 gdb_11702 CC1CC2(CC12)C#N 5.53724 1.340500 1.222910 4.4868 74.14 -0.2680 0.0210 0.2890 1010.4648 0.142928 -326.722119 -326.714598 -326.713654 -326.753705 28.586 -1699.543493 -1709.933787 -1719.417331 -1585.869610 11702 gdb_11703 CC1CC2(CN12)C#C 5.73541 1.377960 1.256860 1.7027 76.40 -0.2309 0.0226 0.2536 998.5569 0.141179 -326.650494 -326.642721 -326.641776 -326.682121 30.031 -1654.598161 -1664.830323 -1674.313239 -1540.950006 11703 gdb_11704 CC1CC2(CN12)C#N 5.72329 1.388710 1.264610 4.8118 70.44 -0.2582 0.0008 0.2590 971.1716 0.131028 -342.756108 -342.748720 -342.747775 -342.787545 27.842 -1572.267725 -1581.852298 -1590.742218 -1464.877717 11704 gdb_11705 CC1CC2(NC12)C#C 5.90105 1.341190 1.228820 1.3078 77.10 -0.2220 0.0323 0.2543 1014.1136 0.141521 -326.653470 -326.645694 -326.644750 -326.685133 30.058 -1656.465628 -1666.695907 -1676.179450 -1542.840063 11705 gdb_11706 CC1CC2(NC12)C#N 5.88461 1.351060 1.236820 3.5878 71.21 -0.2520 0.0105 0.2625 986.2946 0.131365 -342.759158 -342.751769 -342.750825 -342.790641 27.850 -1574.181628 -1583.765573 -1592.656120 -1466.820485 11706 gdb_11707 CC1CC2(OC12)C#C 6.13203 1.347860 1.237960 1.8670 72.88 -0.2431 0.0202 0.2633 996.2939 0.128606 -346.535276 -346.527606 -346.526662 -346.566893 29.298 -1594.568767 -1603.977010 -1612.867557 -1487.651902 11707 gdb_11708 CC1CC2(OC12)C#N 6.12113 1.356560 1.245190 4.4088 67.10 -0.2777 -0.0031 0.2746 969.2704 0.118354 -362.639214 -362.631905 -362.630961 -362.670661 27.190 -1511.186627 -1519.932220 -1528.229771 -1410.540458 11708 gdb_11709 CC1NC2(CC12)C#N 5.48902 1.392190 1.257900 4.0089 70.99 -0.2362 0.0081 0.2443 975.8100 0.131223 -342.755136 -342.747727 -342.746783 -342.786636 28.062 -1571.657786 -1581.229181 -1590.119729 -1464.307312 11709 gdb_11710 CC1OC2(CC12)C#C 5.55057 1.422200 1.281120 1.8770 73.14 -0.2292 0.0198 0.2490 973.2417 0.128606 -346.530934 -346.523296 -346.522351 -346.562475 29.371 -1591.844123 -1601.272446 -1610.162366 -1484.879567 11710 gdb_11711 CC1OC2(CC12)C#N 5.55333 1.432020 1.289680 4.8405 67.22 -0.2595 -0.0032 0.2563 946.2386 0.118405 -362.635534 -362.628269 -362.627325 -362.666901 27.217 -1508.877393 -1517.650597 -1525.948148 -1408.181024 11711 gdb_11712 CN1CC2(CC12)C#N 5.75875 1.383100 1.255360 4.4932 71.41 -0.2316 0.0164 0.2480 973.0062 0.130945 -342.751214 -342.743800 -342.742856 -342.782710 27.730 -1569.196696 -1578.764953 -1587.655501 -1461.843711 11712 gdb_11713 OC1CC2(CC12)C#C 5.72482 1.351320 1.233180 1.3321 72.71 -0.2334 0.0376 0.2710 980.5819 0.129444 -346.539287 -346.531642 -346.530698 -346.570878 29.569 -1597.085706 -1606.509636 -1615.400184 -1490.152525 11713 gdb_11714 OC1CC2(CC12)C#N 5.72098 1.362580 1.241940 4.2367 66.88 -0.2715 0.0170 0.2885 952.0751 0.119387 -362.646903 -362.639657 -362.638713 -362.678305 27.303 -1516.011543 -1524.796669 -1533.094221 -1415.337137 11714 gdb_11715 OC1CC2(NC12)C#C 6.10238 1.365210 1.251100 2.0964 69.11 -0.2339 0.0244 0.2583 952.8523 0.118467 -362.580935 -362.573651 -362.572707 -362.612217 28.309 -1474.616030 -1483.377310 -1491.674862 -1373.866322 11715 gdb_11716 OC1CC2(NC12)C#N 6.08000 1.373550 1.257570 2.0725 63.49 -0.2634 0.0022 0.2656 926.4887 0.108207 -378.685611 -378.678690 -378.677745 -378.716731 26.177 -1391.696990 -1399.796876 -1407.500804 -1297.223000 11716 gdb_11717 OC1CC2(OC12)C#C 6.32476 1.368420 1.257560 1.6968 65.07 -0.2502 0.0115 0.2617 937.7642 0.105386 -382.460625 -382.453386 -382.452442 -382.491939 27.687 -1411.391360 -1419.292326 -1426.996882 -1317.399297 11717 gdb_11718 OC1CC2(OC12)C#N 6.31097 1.375300 1.263250 2.6975 59.55 -0.2783 -0.0121 0.2661 912.1625 0.095055 -398.563479 -398.556587 -398.555643 -398.594634 25.631 -1327.329000 -1334.558531 -1341.670090 -1239.614537 11718 gdb_11719 CC1CC2(CC12)C=O 4.73724 1.398370 1.220770 3.2302 74.36 -0.2429 -0.0163 0.2266 1022.4836 0.153254 -347.796154 -347.788350 -347.787405 -347.828157 29.452 -1757.929440 -1769.030702 -1779.106614 -1637.883831 11719 gdb_11720 CC1CC2(CN12)C=O 5.00552 1.431830 1.256100 3.0019 70.25 -0.2443 -0.0306 0.2137 985.9275 0.141440 -363.831620 -363.823919 -363.822975 -363.863536 28.729 -1631.580503 -1641.857218 -1651.340762 -1517.857675 11720 gdb_11721 CC1CC2(NC12)C=O 5.05817 1.394710 1.228940 2.8554 71.82 -0.2451 -0.0276 0.2175 1001.9934 0.141710 -363.834354 -363.826700 -363.825756 -363.866234 28.663 -1633.296113 -1643.602321 -1653.085864 -1519.550694 11721 gdb_11722 CC1CC2(OC12)C=O 5.26925 1.395320 1.235300 2.7448 67.13 -0.2589 -0.0383 0.2205 985.6476 0.128766 -383.716191 -383.708563 -383.707619 -383.748134 28.068 -1571.418705 -1580.852676 -1589.743223 -1464.450384 11722 gdb_11723 CC1OC2(CC12)C=O 4.70132 1.506940 1.289820 4.3453 67.51 -0.2453 -0.0262 0.2191 957.4259 0.128857 -383.710627 -383.703085 -383.702141 -383.742419 28.032 -1567.927245 -1577.415181 -1586.305729 -1460.864170 11723 gdb_11724 CN1CC2(CC12)C=O 4.88476 1.447570 1.253840 3.3943 71.32 -0.2222 -0.0215 0.2007 984.6133 0.141321 -363.825038 -363.817335 -363.816391 -363.856959 28.594 -1627.450239 -1637.725699 -1647.209242 -1513.730548 11724 gdb_11725 OC1CC2(CC12)C=O 4.91160 1.416430 1.237740 2.3161 66.93 -0.2463 -0.0203 0.2260 964.5639 0.129755 -383.721063 -383.713526 -383.712582 -383.752898 28.160 -1574.475929 -1583.967003 -1592.857550 -1467.439837 11725 gdb_11726 OC1CC2(NC12)C=O 5.24668 1.410100 1.245680 2.4485 63.87 -0.2565 -0.0360 0.2204 943.8627 0.118562 -399.760767 -399.753557 -399.752612 -399.792309 27.037 -1450.786375 -1459.593464 -1467.890388 -1349.943796 11726 gdb_11727 OC1CC2(OC12)C=O 5.43912 1.409290 1.250220 1.4539 59.43 -0.2659 -0.0463 0.2196 929.5096 0.105553 -419.640695 -419.633488 -419.632544 -419.672324 26.501 -1387.711053 -1395.631472 -1403.336027 -1293.660632 11727 gdb_11728 CCC12CC(=O)C1N2 5.10808 1.329990 1.210890 2.6728 69.69 -0.2406 -0.0193 0.2213 1026.0240 0.141954 -363.845588 -363.837877 -363.836933 -363.877824 28.780 -1640.345549 -1650.615989 -1660.099532 -1526.823523 11728 gdb_11729 CCC12CC(=O)C1O2 5.38504 1.329500 1.215410 3.3004 65.70 -0.2427 -0.0262 0.2164 1010.2301 0.128671 -383.722332 -383.714610 -383.713665 -383.754662 28.409 -1575.272238 -1584.647223 -1593.537143 -1468.546763 11729 gdb_11730 CCC12CC1C(=N)O2 4.56840 1.472340 1.280300 3.0800 70.70 -0.2567 0.0226 0.2793 993.1362 0.141857 -363.843812 -363.836166 -363.835222 -363.875835 28.866 -1639.231093 -1649.542321 -1659.025864 -1525.575408 11730 gdb_11731 CCC12CC1C(=O)C2 4.78071 1.331000 1.201870 3.5535 73.17 -0.2376 -0.0049 0.2327 1048.0338 0.153201 -347.805070 -347.797202 -347.796257 -347.837390 29.715 -1763.524311 -1774.585412 -1784.661324 -1643.677622 11731 gdb_11732 CCC12CC1C(=O)N2 4.84665 1.387830 1.233240 3.9992 69.22 -0.2432 0.0116 0.2547 1012.0538 0.142245 -363.864589 -363.856934 -363.855990 -363.896627 28.899 -1652.268848 -1662.574428 -1672.057971 -1538.622575 11732 gdb_11733 CCC12CC1C(=O)O2 4.58692 1.476350 1.285610 4.4198 65.30 -0.2722 0.0044 0.2766 971.6060 0.129858 -383.747628 -383.740146 -383.739202 -383.779570 27.823 -1591.145706 -1600.671293 -1609.561840 -1484.176757 11733 gdb_11734 CCC12CN1C(=O)C2 5.13276 1.357350 1.231980 4.2073 68.80 -0.2453 -0.0079 0.2374 1014.3291 0.141561 -363.852759 -363.845010 -363.844066 -363.884985 28.880 -1644.845416 -1655.092011 -1664.575554 -1531.317115 11734 gdb_11735 COC12CC1C(=O)C2 5.17818 1.397700 1.260520 3.7066 66.25 -0.2421 -0.0107 0.2314 974.5720 0.129074 -383.715420 -383.707777 -383.706833 -383.747593 28.210 -1570.934896 -1580.359454 -1589.250001 -1464.110901 11735 gdb_11736 OCC12CC(=O)C1N2 5.35519 1.323050 1.210520 1.6723 62.33 -0.2470 -0.0259 0.2211 976.1805 0.118769 -399.765735 -399.758328 -399.757384 -399.797847 27.299 -1453.903840 -1462.587310 -1470.884861 -1353.418941 11736 gdb_11737 OCC12CC(=O)C1O2 5.57193 1.330270 1.216970 2.1537 58.48 -0.2501 -0.0327 0.2174 959.4934 0.105457 -419.641701 -419.634307 -419.633363 -419.673792 26.927 -1388.342327 -1396.145402 -1403.849957 -1294.581815 11737 gdb_11738 OCC12CC1C(=N)O2 4.67620 1.477020 1.281860 1.3817 63.40 -0.2642 0.0147 0.2789 943.3570 0.118579 -399.762927 -399.755578 -399.754634 -399.794820 27.417 -1452.141795 -1460.861660 -1469.159211 -1351.519472 11738 gdb_11739 OCC12CC1C(=O)C2 4.88928 1.333270 1.203180 3.1957 65.90 -0.2439 -0.0120 0.2319 996.8107 0.129942 -383.725009 -383.717436 -383.716492 -383.757101 28.312 -1576.952080 -1586.420563 -1595.311111 -1470.077257 11739 gdb_11740 OCC12CC1C(=O)N2 5.40442 1.360450 1.255100 4.2378 61.78 -0.2470 0.0072 0.2543 954.6412 0.118911 -399.783038 -399.775663 -399.774719 -399.814789 27.570 -1464.761628 -1473.465178 -1481.762730 -1364.050199 11740 gdb_11741 OCC12CC1C(=O)O2 4.68771 1.483330 1.288320 2.9506 58.13 -0.2826 -0.0037 0.2789 921.3460 0.106600 -419.666677 -419.659506 -419.658562 -419.698450 26.355 -1404.014992 -1411.958001 -1419.662556 -1310.054932 11741 gdb_11742 OCC12CN1C(=O)C2 5.21663 1.363580 1.234810 3.5881 61.63 -0.2521 -0.0145 0.2375 962.4948 0.118244 -399.771436 -399.763968 -399.763024 -399.803484 27.504 -1457.481269 -1466.126460 -1474.424012 -1356.956210 11742 gdb_11743 CC1CC2(CO)CC12 4.88699 1.255430 1.166700 1.5295 75.61 -0.2494 0.0727 0.3220 1106.5298 0.176694 -348.973512 -348.965018 -348.964073 -349.006301 32.091 -1868.880562 -1881.325948 -1892.587852 -1735.957213 11743 gdb_11744 CC1CC2(CO)CN12 4.84207 1.398230 1.282150 2.5829 71.19 -0.2354 0.0786 0.3140 1017.0303 0.165894 -365.018093 -365.010134 -365.009190 -365.050073 30.616 -1748.251369 -1760.143292 -1770.812828 -1621.197739 11744 gdb_11745 CC1CC2(CO)NC12 5.09381 1.270550 1.192590 2.9338 72.46 -0.2235 0.0641 0.2876 1077.3216 0.165223 -365.013466 -365.005110 -365.004166 -365.046159 31.331 -1745.347885 -1756.990687 -1767.660223 -1618.741669 11745 gdb_11746 CC1CC2(CO)OC12 5.14304 1.288540 1.220950 1.8475 67.89 -0.2556 0.0716 0.3272 1049.3327 0.152766 -384.902177 -384.894005 -384.893061 -384.934820 30.446 -1687.783974 -1698.653685 -1708.730225 -1567.883947 11746 gdb_11747 CC1OC2(CO)CC12 5.37865 1.322140 1.204710 1.1935 67.90 -0.2327 0.0689 0.3016 1040.0838 0.152686 -384.895530 -384.887365 -384.886421 -384.928026 30.624 -1683.612922 -1694.487026 -1704.563565 -1563.620651 11747 gdb_11748 CCC12CC(C)C1O2 4.95825 1.289120 1.218250 1.7526 75.20 -0.2432 0.0854 0.3285 1101.1008 0.175858 -348.981782 -348.973272 -348.972328 -349.014632 31.988 -1874.070061 -1886.505407 -1897.767939 -1741.184990 11748 gdb_11749 CCC12CC(O)C1N2 4.99050 1.289480 1.206910 2.6167 71.61 -0.2448 0.0696 0.3144 1068.7951 0.165474 -365.024652 -365.016383 -365.015439 -365.057311 31.138 -1752.367201 -1764.064596 -1774.734131 -1625.739650 11749 gdb_11750 CCC12CC(O)C1O2 5.06849 1.308580 1.239240 2.2244 67.61 -0.2466 0.0781 0.3248 1040.0893 0.152753 -384.908001 -384.899948 -384.899004 -384.940495 30.336 -1691.438587 -1702.382971 -1712.459511 -1571.445061 11750 gdb_11751 CCC12CC1C(C)C2 4.69940 1.253830 1.163070 0.3028 82.42 -0.2415 0.0890 0.3305 1159.1663 0.200154 -313.054111 -313.045418 -313.044474 -313.086987 33.384 -2055.790393 -2069.888637 -2082.337161 -1909.806699 11751 gdb_11752 CCC12CC1C(C)O2 4.51083 1.378370 1.248800 1.4387 75.46 -0.2270 0.0851 0.3121 1075.6911 0.175939 -348.977072 -348.968620 -348.967676 -349.009766 32.007 -1871.114494 -1883.586235 -1894.848767 -1738.131532 11752 gdb_11753 CCC12CC1C(O)C2 4.83846 1.269340 1.177570 1.4485 75.26 -0.2444 0.0776 0.3220 1099.9881 0.176687 -348.979809 -348.971389 -348.970445 -349.012498 32.090 -1872.831986 -1885.323808 -1896.586339 -1739.845886 11753 gdb_11754 COC12CC1C(C)C2 4.98002 1.325280 1.227130 0.8562 75.46 -0.2392 0.0932 0.3324 1077.5622 0.176172 -348.967048 -348.958608 -348.957663 -348.999702 31.842 -1864.824344 -1877.303615 -1888.565519 -1731.816281 11754 gdb_11755 COC12CC1C(O)C2 5.12054 1.345920 1.245600 1.5926 68.32 -0.2389 0.0753 0.3142 1018.1785 0.152683 -384.892260 -384.884094 -384.883150 -384.924739 30.544 -1681.560968 -1692.434444 -1702.510983 -1561.558029 11755 gdb_11756 COC12CC1N(C)C2 5.22181 1.361130 1.254220 1.6905 72.55 -0.2042 0.0910 0.2952 1041.1077 0.164193 -364.996434 -364.988085 -364.987141 -365.029044 31.006 -1734.660152 -1746.307346 -1756.976882 -1608.001853 11756 gdb_11757 OCC12CC(O)C1N2 5.19462 1.286180 1.211600 2.2965 64.23 -0.2490 0.0642 0.3132 1016.0528 0.142420 -400.945989 -400.938067 -400.937123 -400.978473 29.574 -1566.672227 -1576.809635 -1586.293179 -1453.049800 11757 gdb_11758 OCC12CC(O)C1O2 5.24926 1.307900 1.239480 1.3048 60.41 -0.2552 0.0643 0.3196 989.4902 0.129592 -420.827877 -420.820145 -420.819201 -420.860177 28.844 -1504.826823 -1514.194905 -1523.085452 -1397.826498 11758 gdb_11759 OCC12CC1C(O)C2 4.98570 1.268580 1.177640 0.8864 68.00 -0.2486 0.0713 0.3199 1047.6980 0.153519 -384.901043 -384.892926 -384.891982 -384.933496 30.662 -1687.072379 -1697.976603 -1708.053143 -1567.053125 11759 gdb_11760 C#CC12CC(C1)C=C2 4.75059 1.735330 1.576500 0.7203 75.70 -0.2307 0.0087 0.2394 844.8418 0.131162 -309.400561 -309.394030 -309.393086 -309.430815 26.983 -1646.709745 -1656.833348 -1665.723896 -1539.193608 11760 gdb_11761 C#CC12CC(O1)C=C2 4.94515 1.799720 1.626790 1.8664 67.85 -0.2416 -0.0072 0.2344 800.0709 0.106641 -345.313932 -345.307571 -345.306627 -345.344099 25.708 -1456.016035 -1464.468582 -1472.173137 -1361.560243 11761 gdb_11762 N#CC12CC(C1)C=C2 4.73730 1.755060 1.592060 4.2865 69.98 -0.2507 -0.0094 0.2413 818.4116 0.121032 -325.508288 -325.502133 -325.501189 -325.538357 24.810 -1565.705236 -1575.175602 -1583.473153 -1464.450384 11762 gdb_11763 N#CC12CC(N1)C=C2 4.84405 1.791180 1.620910 4.2835 66.32 -0.2536 -0.0165 0.2371 793.9377 0.109310 -341.537460 -341.531396 -341.530452 -341.567478 24.160 -1435.406757 -1444.045046 -1451.749602 -1340.497276 11763 gdb_11764 N#CC12CC(O1)C=C2 4.93778 1.819470 1.642370 4.6716 62.28 -0.2632 -0.0272 0.2360 774.7228 0.096316 -361.417912 -361.411901 -361.410957 -361.447904 23.658 -1372.660250 -1380.443244 -1387.554803 -1284.472017 11764 gdb_11765 C#CC12CC(C1)CC2 4.49714 1.660370 1.514170 0.7728 78.15 -0.2521 0.0490 0.3011 896.4829 0.155650 -310.632209 -310.625375 -310.624430 -310.662794 28.134 -1791.728330 -1803.438903 -1813.514815 -1671.048937 11765 gdb_11766 C#CC12CC(C1)CO2 4.65198 1.735760 1.582290 1.8939 71.12 -0.2386 0.0344 0.2730 844.6848 0.131161 -346.545252 -346.538666 -346.537722 -346.575649 26.719 -1600.828797 -1610.917259 -1619.807807 -1493.146370 11766 gdb_11767 C#CC12CC(C1)OC2 4.69763 1.681340 1.542380 1.2238 70.81 -0.2442 0.0394 0.2836 852.4408 0.131371 -346.547281 -346.540668 -346.539724 -346.577738 26.734 -1602.102013 -1612.173532 -1621.064080 -1494.457237 11767 gdb_11768 C#CC12CC(CC1)O2 4.68905 1.718700 1.564750 1.7753 70.68 -0.2483 0.0215 0.2698 850.5050 0.131156 -346.550211 -346.543529 -346.542585 -346.580726 26.892 -1603.940614 -1613.968836 -1622.859383 -1496.332234 11768 gdb_11769 N#CC12CC(C1)CC2 4.48550 1.677610 1.528030 4.3300 72.45 -0.3017 0.0288 0.3305 869.8037 0.145558 -326.740460 -326.734002 -326.733057 -326.770857 25.961 -1711.052636 -1722.109972 -1731.592888 -1596.632645 11769 gdb_11770 N#CC12CC(C1)CN2 4.57245 1.721170 1.566200 4.5987 68.97 -0.2431 0.0226 0.2657 841.1648 0.133952 -342.773134 -342.766789 -342.765845 -342.803430 25.379 -1582.951693 -1593.190758 -1602.081305 -1474.845698 11770 gdb_11771 N#CC12CC(C1)CO2 4.64468 1.753810 1.597320 5.0171 65.55 -0.2639 0.0133 0.2772 818.7848 0.120903 -362.650529 -362.644294 -362.643350 -362.680751 24.666 -1518.286891 -1527.706429 -1536.003980 -1416.872024 11771 gdb_11772 N#CC12CC(C1)OC2 4.68728 1.698110 1.556310 3.0254 65.34 -0.2629 0.0180 0.2809 826.2663 0.121199 -362.653781 -362.647538 -362.646593 -362.684053 24.597 -1520.327550 -1529.742068 -1538.038992 -1418.944059 11772 gdb_11773 N#CC12CC(CC1)N2 4.58995 1.708110 1.554370 4.6976 68.77 -0.2631 0.0140 0.2772 845.5057 0.133989 -342.777164 -342.770806 -342.769862 -342.807503 25.298 -1585.480555 -1595.711461 -1604.602009 -1477.401542 11773 gdb_11774 N#CC12CC(CC1)O2 4.68228 1.735910 1.578370 4.6650 65.09 -0.2727 -0.0008 0.2718 824.9496 0.120858 -362.654801 -362.648468 -362.647524 -362.685142 24.849 -1520.967609 -1530.325651 -1538.623203 -1419.627416 11774 gdb_11775 N#CC12CN(C1)CC2 4.69959 1.686340 1.536350 3.1110 68.81 -0.2512 0.0182 0.2695 847.2237 0.134035 -342.765870 -342.759567 -342.758623 -342.796172 25.040 -1578.393468 -1588.658888 -1597.549435 -1470.291238 11775 gdb_11776 O=CC12CC(C1)C=C2 4.52403 1.746390 1.599020 2.7034 69.56 -0.2392 -0.0253 0.2139 832.4872 0.131186 -346.576151 -346.569580 -346.568636 -346.606993 25.757 -1620.218198 -1630.316073 -1639.206620 -1512.815012 11776 gdb_11777 O=CC12CC(N1)C=C2 4.64341 1.799810 1.639340 3.2639 65.90 -0.2372 -0.0343 0.2029 803.4407 0.119577 -362.607969 -362.601537 -362.600593 -362.638592 25.055 -1491.580108 -1500.876026 -1509.173578 -1390.416872 11777 gdb_11778 O=CC12CC(O1)C=C2 4.68631 1.813520 1.662990 4.1300 62.14 -0.2493 -0.0345 0.2148 787.6541 0.106542 -382.488393 -382.482004 -382.481059 -382.519026 24.561 -1428.816030 -1437.250379 -1444.954307 -1334.396633 11778 gdb_11779 O=CC12CC(C1)CC2 4.27210 1.663220 1.536940 2.8361 72.05 -0.2447 -0.0207 0.2240 886.1023 0.155638 -347.808066 -347.801195 -347.800251 -347.839246 26.895 -1765.404328 -1777.091055 -1787.167595 -1644.842279 11779 gdb_11780 O=CC12CC(C1)CO2 4.46312 1.760160 1.578480 2.7697 64.70 -0.2518 -0.0351 0.2167 834.2841 0.130853 -383.723419 -383.716570 -383.715626 -383.756993 25.686 -1575.954341 -1585.877140 -1594.767688 -1470.009486 11780 gdb_11781 O=CC12CC(C1)OC2 4.46923 1.677380 1.561590 1.6182 64.95 -0.2507 -0.0324 0.2182 842.9682 0.131329 -383.722076 -383.715423 -383.714478 -383.753163 25.511 -1575.111596 -1585.157387 -1594.047308 -1467.606127 11781 gdb_11782 O=CC12CC(CC1)O2 4.34114 1.752490 1.567720 2.6241 64.37 -0.2563 -0.0382 0.2180 840.8916 0.130998 -383.726978 -383.720180 -383.719236 -383.758299 25.831 -1578.187645 -1588.142448 -1597.032995 -1470.829013 11782 gdb_11783 CCC12CC(C1)C=C2 4.02717 1.674100 1.545880 0.2034 78.92 -0.2210 0.0179 0.2389 934.8532 0.178251 -311.842434 -311.835088 -311.834143 -311.873779 29.648 -1923.303790 -1936.470184 -1947.732088 -1789.730342 11783 gdb_11784 CCC12CC(O1)C=C2 4.11533 1.772930 1.627410 1.6035 71.29 -0.2316 0.0033 0.2350 878.0820 0.153937 -347.762674 -347.755503 -347.754559 -347.793902 28.402 -1736.920439 -1748.418914 -1758.495454 -1616.388510 11784 gdb_11785 COC12CC(C1)C=C2 4.18513 1.793410 1.648030 1.0292 71.92 -0.2273 0.0133 0.2406 862.4095 0.154402 -347.758814 -347.751760 -347.750816 -347.789857 28.048 -1734.498254 -1746.070148 -1756.146687 -1613.850237 11785 gdb_11786 OCC12CC(C1)C=C2 4.12722 1.713420 1.566140 1.4277 72.09 -0.2203 0.0204 0.2407 881.2434 0.154842 -347.762492 -347.755370 -347.754426 -347.793710 28.306 -1736.806233 -1748.335455 -1758.411995 -1616.268029 11786 gdb_11787 OCC12CC(O1)C=C2 4.19246 1.817160 1.660600 2.1450 63.95 -0.2394 -0.0021 0.2373 822.3182 0.130895 -383.683950 -383.677148 -383.676204 -383.714897 26.808 -1551.187188 -1561.139481 -1570.030028 -1443.593867 11787 gdb_11788 CCC12CC(C1)CC2 3.84923 1.596060 1.476490 0.1028 81.24 -0.2828 0.0838 0.3666 991.3202 0.202725 -313.073197 -313.065597 -313.064653 -313.104790 30.752 -2067.767029 -2082.551141 -2094.999665 -1920.978241 11788 gdb_11789 CCC12CC(C1)CO2 3.95207 1.698340 1.566590 1.4140 74.44 -0.2334 0.0868 0.3202 927.8238 0.178385 -348.993932 -348.986523 -348.985579 -349.025401 29.434 -1881.694296 -1894.820529 -1906.083060 -1747.942635 11789 gdb_11790 CCC12CC(C1)OC2 3.99291 1.619330 1.502830 1.8083 73.93 -0.2343 0.0783 0.3125 946.0883 0.178518 -348.989220 -348.981833 -348.980889 -349.020724 29.361 -1878.737473 -1891.877512 -1903.140043 -1745.007775 11790 gdb_11791 CCC12CC(CC1)O2 3.93799 1.685160 1.552570 1.4991 73.95 -0.2396 0.0844 0.3241 933.9141 0.178365 -348.997746 -348.990244 -348.989300 -349.029398 29.609 -1884.087615 -1897.155490 -1908.418021 -1750.450788 11791 gdb_11792 COC12CC(C1)CC2 3.99195 1.707050 1.569180 1.0691 74.29 -0.2409 0.0871 0.3281 917.7532 0.178923 -348.989704 -348.982358 -348.981413 -349.021123 29.162 -1879.041188 -1892.206954 -1903.468858 -1745.258151 11792 gdb_11793 COC12CC(C1)OC2 4.14193 1.731130 1.600140 1.4736 67.06 -0.2400 0.0768 0.3168 873.2853 0.154611 -384.903601 -384.896447 -384.895503 -384.934970 27.813 -1688.677547 -1700.186062 -1710.262602 -1567.978074 11793 gdb_11794 OCC12CC(C1)CC2 3.93377 1.633830 1.502240 1.3254 74.43 -0.2615 0.0744 0.3359 934.6356 0.179251 -348.993880 -348.986470 -348.985526 -349.025334 29.479 -1881.661665 -1894.787271 -1906.049802 -1747.900592 11794 gdb_11795 OCC12CC(C1)CO2 4.02295 1.747100 1.593740 2.3977 67.14 -0.2462 0.0811 0.3272 870.2312 0.155528 -384.915833 -384.908886 -384.907942 -384.946819 27.727 -1696.353237 -1707.991647 -1718.068186 -1575.413428 11795 gdb_11796 OCC12CC(C1)OC2 4.08431 1.660710 1.529350 2.8714 67.18 -0.2332 0.0664 0.2996 889.4046 0.155051 -384.909563 -384.902373 -384.901429 -384.940916 28.075 -1692.418756 -1703.904681 -1713.981220 -1571.709242 11796 gdb_11797 OCC12CC(CC1)O2 4.00004 1.728310 1.594820 2.1034 66.60 -0.2493 0.0720 0.3213 874.3996 0.155356 -384.919564 -384.912477 -384.911533 -384.950763 28.000 -1698.694473 -1710.245032 -1720.321571 -1577.888323 11797 gdb_11798 CC1C(=N)OC11CC1 3.46607 1.828110 1.376930 2.6070 70.20 -0.2485 0.0286 0.2771 930.0859 0.141621 -363.851011 -363.843313 -363.842369 -363.882884 29.171 -1643.748530 -1654.027128 -1663.510671 -1529.998719 11798 gdb_11799 CC1C(=O)CC11CC1 3.41802 1.736600 1.323510 2.6707 72.32 -0.2372 -0.0183 0.2190 962.8820 0.152303 -347.802342 -347.794293 -347.793349 -347.834963 30.292 -1761.812466 -1772.759988 -1782.836528 -1642.154657 11799 gdb_11800 CC1C(=O)CC11CN1 3.45746 1.750220 1.325930 2.4809 68.72 -0.2382 -0.0236 0.2146 940.8477 0.141082 -363.843376 -363.835499 -363.834555 -363.875760 29.386 -1638.957499 -1649.123772 -1658.607316 -1525.528345 11800 gdb_11801 CC1C(=O)CC11CO1 3.49096 1.756370 1.323780 1.8996 65.02 -0.2431 -0.0283 0.2149 925.6730 0.128241 -383.726141 -383.718356 -383.717412 -383.758420 28.699 -1577.662420 -1586.997871 -1595.888419 -1470.904941 11801 gdb_11802 CC1C(=O)NC11CC1 3.52690 1.759120 1.346190 3.6133 69.55 -0.2387 0.0364 0.2751 938.6416 0.141408 -363.871970 -363.863970 -363.863026 -363.904303 29.860 -1656.900491 -1666.989581 -1676.473125 -1543.439334 11802 gdb_11803 CC1C(=O)OC11CC1 3.47117 1.835950 1.381020 4.0475 65.02 -0.2706 0.0107 0.2813 910.7197 0.129650 -383.755219 -383.747683 -383.746738 -383.786993 28.116 -1595.909127 -1605.400828 -1614.290748 -1488.834756 11803 gdb_11804 CN1C(=O)CC12CC2 3.60579 1.786670 1.345360 3.6543 70.55 -0.2285 0.0386 0.2671 934.6773 0.141605 -363.869697 -363.861741 -363.860797 -363.902072 29.214 -1655.474164 -1665.590864 -1675.074407 -1542.039362 11804 gdb_11805 NC1C(=N)OC11CC1 3.50227 1.850020 1.387920 1.5016 66.83 -0.2477 0.0206 0.2683 904.7923 0.131019 -379.894601 -379.887050 -379.886105 -379.926309 28.643 -1522.497476 -1531.979137 -1540.869057 -1415.021500 11805 gdb_11806 NC1C(=O)OC11CC1 3.48308 1.847950 1.381750 4.8103 61.74 -0.2538 0.0022 0.2560 890.6196 0.118789 -399.795740 -399.788359 -399.787415 -399.827314 27.755 -1472.732248 -1481.432032 -1489.729584 -1371.909749 11806 gdb_11807 OC1C(=N)OC11CC1 3.63868 1.850830 1.403280 1.4102 63.26 -0.2574 0.0138 0.2712 882.2980 0.117741 -399.770926 -399.763267 -399.762323 -399.803099 28.067 -1457.161239 -1465.686576 -1473.984128 -1356.714619 11807 gdb_11808 OC1C(=O)CC11CC1 3.42434 1.817470 1.389710 2.4176 65.60 -0.2441 -0.0291 0.2150 901.1735 0.128984 -383.724546 -383.716734 -383.715789 -383.756830 28.972 -1576.661543 -1585.980052 -1594.869972 -1469.907202 11808 gdb_11809 OC1C(=O)CC11CN1 3.47155 1.820700 1.383530 1.3829 61.96 -0.2414 -0.0359 0.2054 882.5876 0.117751 -399.765078 -399.757440 -399.756496 -399.797165 28.068 -1453.491567 -1462.030082 -1470.327633 -1352.990980 11809 gdb_11810 OC1C(=O)CC11CO1 3.54700 1.811100 1.374000 1.6452 58.04 -0.2493 -0.0427 0.2066 870.1934 0.104608 -419.645918 -419.638243 -419.637299 -419.678228 27.522 -1390.988533 -1398.615277 -1406.319833 -1297.365445 11810 gdb_11811 OC1C(=O)NC11CC1 3.71127 1.785230 1.375040 2.6139 62.53 -0.2450 0.0206 0.2656 889.4345 0.117725 -399.791792 -399.783951 -399.783007 -399.824088 28.618 -1470.254842 -1478.665973 -1486.963524 -1369.885405 11811 gdb_11812 OC1C(=O)OC11CC1 3.60578 1.863360 1.403420 3.2386 58.20 -0.2632 -0.0035 0.2597 864.7367 0.105874 -419.673137 -419.665760 -419.664816 -419.704859 26.973 -1408.068700 -1415.882442 -1423.586998 -1314.076637 11812 gdb_11813 CC1CC2(CC2)C1=O 3.57033 1.675460 1.334600 2.7552 73.81 -0.2321 -0.0165 0.2156 978.6508 0.152951 -347.808255 -347.800161 -347.799217 -347.840974 30.006 -1765.522927 -1776.442211 -1786.518751 -1645.926614 11813 gdb_11814 CC1CC2(CN2)C1=O 3.67941 1.665050 1.316640 4.0328 70.26 -0.2319 -0.0261 0.2058 965.7311 0.141584 -363.843889 -363.835964 -363.835020 -363.876418 29.139 -1639.279411 -1649.415564 -1658.899108 -1525.941246 11814 gdb_11815 CC1CC2(CO2)C1=O 3.75757 1.668470 1.316750 3.3217 66.38 -0.2414 -0.0380 0.2034 948.3989 0.128840 -383.725303 -383.717505 -383.716561 -383.757648 28.385 -1577.136567 -1586.463861 -1595.354409 -1470.420504 11815 gdb_11816 CC1NC2(CC2)C1=O 3.55558 1.727950 1.363680 2.4812 70.48 -0.2307 -0.0220 0.2087 949.8577 0.141365 -363.846685 -363.838761 -363.837817 -363.879048 29.466 -1641.033926 -1651.170707 -1660.654250 -1527.591594 11816 gdb_11817 CC1OC2(CC2)C1=O 3.47628 1.796630 1.399290 1.2366 66.98 -0.2460 -0.0286 0.2174 921.5157 0.128517 -383.728263 -383.720471 -383.719526 -383.760452 28.675 -1578.993994 -1588.325053 -1597.214973 -1472.180040 11817 gdb_11818 CN1CC2(C1=O)CC2 3.91823 1.668990 1.312050 3.5172 71.84 -0.2392 0.0361 0.2752 965.3259 0.142211 -363.871886 -363.863847 -363.862903 -363.904496 28.829 -1656.847781 -1666.912398 -1676.395941 -1543.560443 11818 gdb_11819 CN1CC2(CN2)C1=O 3.96809 1.674300 1.309350 4.8554 68.17 -0.2394 0.0250 0.2643 946.9506 0.130842 -379.907657 -379.899799 -379.898855 -379.940082 27.956 -1530.690234 -1539.979250 -1548.869797 -1423.664181 11819 gdb_11820 CN1CC2(CO2)C1=O 4.02320 1.684960 1.312260 4.0634 64.37 -0.2484 0.0121 0.2605 928.3010 0.118176 -399.789859 -399.782137 -399.781193 -399.822147 27.178 -1469.041867 -1477.527671 -1485.825223 -1368.667410 11820 gdb_11821 OC1CC2(CC2)C1=O 3.72064 1.679680 1.330200 2.0991 66.49 -0.2341 -0.0291 0.2050 932.6174 0.129157 -383.728258 -383.720283 -383.719339 -383.761036 28.895 -1578.990857 -1588.207081 -1597.097629 -1472.546505 11821 gdb_11822 OC1CC2(CN2)C1=O 3.84571 1.671590 1.323020 3.1487 62.90 -0.2402 -0.0391 0.2012 915.2092 0.117772 -399.763870 -399.756074 -399.755130 -399.796462 28.015 -1452.733536 -1461.172904 -1469.470456 -1352.549841 11822 gdb_11823 OC1CC2(CO2)C1=O 3.92330 1.678080 1.327350 2.6887 59.08 -0.2503 -0.0510 0.1993 896.4824 0.104982 -419.644619 -419.636938 -419.635994 -419.677109 27.267 -1390.173398 -1397.796378 -1405.500933 -1296.663262 11823 gdb_11824 CC1C(O)CC11CC1 3.62567 1.599960 1.313430 1.3013 75.11 -0.2480 0.0723 0.3203 1002.9107 0.176327 -348.979019 -348.970558 -348.969614 -349.011543 32.507 -1872.336254 -1884.802348 -1896.064879 -1739.246615 11824 gdb_11825 CC1C(O)CC11CN1 3.09658 1.823860 1.453470 1.0771 71.48 -0.2370 0.0691 0.3060 937.0555 0.165091 -365.021433 -365.013171 -365.012227 -365.053862 31.521 -1750.347249 -1762.049037 -1772.718573 -1623.575371 11825 gdb_11826 CC1C(O)CC11CO1 3.11649 1.831960 1.455400 1.9972 67.75 -0.2549 0.0647 0.3196 920.7716 0.152375 -384.905424 -384.897267 -384.896323 -384.937763 30.780 -1689.821496 -1700.700620 -1710.777159 -1569.730706 11826 gdb_11827 CC1CC2(CC2)C1C 2.96735 1.774270 1.422860 0.2142 81.86 -0.2582 0.0851 0.3433 1011.1915 0.200075 -313.053571 -313.044997 -313.044053 -313.086137 33.550 -2055.451538 -2069.624456 -2082.072979 -1909.273316 11827 gdb_11828 CC1CC2(CC2)C1O 3.09799 1.794070 1.456960 1.4267 74.75 -0.2485 0.0711 0.3195 960.7348 0.176725 -348.982056 -348.973741 -348.972797 -349.014463 32.231 -1874.241999 -1886.799709 -1898.062240 -1741.078941 11828 gdb_11829 CC1CC2(CN2)C1O 3.79768 1.606710 1.333640 2.3533 72.12 -0.2383 0.0642 0.3025 985.1576 0.165243 -365.019249 -365.011029 -365.010084 -365.051569 31.422 -1748.976770 -1760.704913 -1771.373821 -1622.136493 11829 gdb_11830 CC1CC2(CO2)C1C 3.64573 1.604210 1.311190 1.8200 74.88 -0.2547 0.0736 0.3284 1012.0067 0.175959 -348.980654 -348.972223 -348.971279 -349.013245 32.034 -1873.362231 -1885.847150 -1897.109682 -1740.314635 11830 gdb_11831 CC1CC2(CO2)C1O 3.15258 1.919440 1.556050 1.9839 67.57 -0.2548 0.0660 0.3209 892.2163 0.152960 -384.908067 -384.900149 -384.899205 -384.940074 30.311 -1691.480002 -1702.509101 -1712.585640 -1571.180880 11831 gdb_11832 CC1N(C)CC11CO1 3.70485 1.656600 1.331090 2.3809 72.05 -0.2081 0.0779 0.2860 982.0635 0.163972 -365.012004 -365.003675 -365.002730 -365.044476 31.170 -1744.430467 -1756.090212 -1766.759120 -1617.685572 11832 gdb_11833 CC1OC2(CC2)C1C 3.31926 1.743300 1.383990 1.6365 75.04 -0.2214 0.0848 0.3061 988.6198 0.175625 -348.981089 -348.972564 -348.971620 -349.014265 32.314 -1873.635197 -1886.061131 -1897.323662 -1740.954695 11833 gdb_11834 CC1OC2(CC2)C1O 3.36944 1.792610 1.435580 0.4340 68.01 -0.2314 0.0644 0.2958 932.8057 0.152310 -384.907359 -384.899143 -384.898198 -384.940096 30.956 -1691.035726 -1701.877827 -1711.953739 -1571.194685 11834 gdb_11835 OC1CC2(CC2)C1O 3.15712 1.863370 1.530650 2.1145 67.62 -0.2488 0.0642 0.3131 895.8581 0.153430 -384.907664 -384.899789 -384.898844 -384.939585 30.578 -1691.227116 -1702.283197 -1712.359109 -1570.874028 11835 gdb_11836 OC1CC2(CN2)C1O 3.33427 1.920050 1.555910 2.8049 64.05 -0.2520 0.0701 0.3221 861.2866 0.142738 -400.954299 -400.946895 -400.945951 -400.985946 28.854 -1571.886827 -1582.349285 -1591.832828 -1457.739175 11836 gdb_11837 OC1CC2(CO2)C1O 3.40134 1.925540 1.552800 2.7985 60.46 -0.2582 0.0527 0.3109 846.6410 0.129628 -420.834001 -420.826542 -420.825598 -420.865804 28.504 -1508.669688 -1518.209080 -1527.099627 -1401.357491 11837 gdb_11838 C#CC1CC2(C1)CC2 6.62138 1.118260 1.089860 0.7388 79.37 -0.2521 0.0514 0.3035 1129.3792 0.153040 -310.610457 -310.602611 -310.601667 -310.642653 30.408 -1778.078754 -1789.154288 -1799.230828 -1658.410278 11838 gdb_11839 C#CC1CC2(CC2)O1 5.93861 1.242960 1.222260 1.6797 71.66 -0.2337 0.0224 0.2561 1027.0961 0.128797 -346.530478 -346.522866 -346.521922 -346.562758 28.891 -1591.557979 -1601.002617 -1609.893165 -1485.057152 11839 gdb_11840 C#CC1CC2(CO2)C1 6.96725 1.128170 1.097230 1.6649 71.79 -0.2576 0.0472 0.3048 1083.5623 0.129113 -346.536344 -346.528804 -346.527860 -346.568255 28.717 -1595.238947 -1604.728766 -1613.619313 -1488.506569 11840 gdb_11841 C1CC12CC(C2)C#N 6.60732 1.124460 1.095460 4.2439 73.84 -0.2848 0.0306 0.3154 1099.5174 0.142931 -326.719074 -326.711612 -326.710668 -326.751114 28.221 -1697.632728 -1708.060045 -1717.543589 -1584.243734 11841 gdb_11842 N#CC1CC2(CC2)N1 4.89392 1.358800 1.292690 3.1343 69.46 -0.2366 0.0154 0.2520 975.7550 0.131346 -342.756368 -342.749027 -342.748082 -342.788357 27.649 -1572.430877 -1582.044943 -1590.934863 -1465.387255 11842 gdb_11843 N#CC1CC2(CC2)O1 5.76538 1.269980 1.245690 4.2753 66.17 -0.2550 0.0007 0.2557 990.9833 0.118520 -362.635958 -362.628711 -362.627766 -362.668031 26.821 -1509.143457 -1517.927956 -1526.224880 -1408.890109 11843 gdb_11844 N#CC1CC2(CN2)C1 6.81253 1.130590 1.099680 4.2401 70.29 -0.2581 0.0285 0.2865 1073.9571 0.131720 -342.760933 -342.753656 -342.752712 -342.792764 27.298 -1575.295456 -1584.949682 -1593.840230 -1468.152687 11844 gdb_11845 N#CC1CC2(CO2)C1 6.96503 1.134260 1.102430 4.2338 66.42 -0.2799 0.0258 0.3058 1054.3006 0.118960 -362.643928 -362.636771 -362.635827 -362.675654 26.550 -1514.144704 -1522.985678 -1531.283230 -1413.673611 11845 gdb_11846 C1CC12CC(C2)C=O 6.71741 1.053570 1.026490 2.8936 73.92 -0.2447 -0.0218 0.2229 1166.6465 0.153075 -347.788238 -347.780421 -347.779476 -347.820987 29.153 -1752.962079 -1764.055183 -1774.131095 -1633.384592 11846 gdb_11847 O=CC1CC2(CC2)O1 6.47597 1.156530 1.135150 2.8661 66.03 -0.2388 -0.0347 0.2041 1064.8571 0.128561 -383.709852 -383.702173 -383.701228 -383.742753 27.884 -1567.440926 -1576.842893 -1585.732813 -1461.073758 11847 gdb_11848 O=CC1CC2(CN2)C1 6.95112 1.057510 1.028580 2.5992 70.53 -0.2501 -0.0248 0.2253 1140.8196 0.141824 -363.830894 -363.823252 -363.822308 -363.863454 28.255 -1631.124932 -1641.438670 -1650.922213 -1517.806219 11848 gdb_11849 O=CC1CC2(CO2)C1 7.15462 1.058740 1.028320 2.0578 66.74 -0.2542 -0.0277 0.2265 1121.4801 0.129096 -383.714572 -383.707053 -383.706109 -383.747011 27.499 -1570.402768 -1579.905137 -1588.795685 -1463.745691 11849 gdb_11850 C1CC12CN(C2)C=O 6.52374 1.157280 1.082200 4.2784 71.71 -0.2392 0.0260 0.2653 1100.4521 0.142278 -363.854438 -363.846654 -363.845710 -363.888249 27.934 -1645.899004 -1656.123635 -1665.607179 -1533.365305 11850 gdb_11851 C1C2(N1)CN(C2)C=O 6.70261 1.167180 1.088000 3.3553 68.05 -0.2441 0.0208 0.2649 1072.7722 0.131036 -379.895621 -379.888038 -379.887093 -379.928780 27.035 -1523.137535 -1532.599116 -1541.489036 -1416.572075 11851 gdb_11852 C1C2(CN1C=O)CO2 6.85340 1.171460 1.091910 3.5980 64.18 -0.2492 0.0157 0.2649 1051.4964 0.118253 -399.777699 -399.770271 -399.769327 -399.810333 26.308 -1461.411358 -1470.081650 -1478.379201 -1361.254019 11852 gdb_11853 CN=C1CC2(O1)CC2 6.03464 1.244760 1.142470 2.1516 72.69 -0.2384 0.0323 0.2707 1085.1608 0.141144 -363.842109 -363.834149 -363.833205 -363.874747 29.138 -1638.162445 -1648.276635 -1657.760179 -1524.892678 11853 gdb_11854 CCC1CC2(C1)CC2 5.61077 1.056560 1.001060 0.2114 83.22 -0.2594 0.0888 0.3482 1280.5524 0.200133 -313.053212 -313.044577 -313.043633 -313.086554 33.015 -2055.226262 -2069.360902 -2081.809426 -1909.534987 11854 gdb_11855 CCC1CC2(CC2)O1 5.14693 1.197280 1.122570 1.4924 75.99 -0.2228 0.0835 0.3063 1157.9504 0.176172 -348.980273 -348.971924 -348.970980 -349.013419 31.520 -1873.123150 -1885.659525 -1896.922056 -1740.423822 11855 gdb_11856 CCC1CC2(CO2)C1 5.91078 1.061020 1.002310 1.9242 75.74 -0.2565 0.0776 0.3341 1235.1454 0.176250 -348.980009 -348.971687 -348.970743 -349.012996 31.337 -1872.957488 -1885.510805 -1896.773337 -1740.158386 11856 gdb_11857 CCN1CC2(C1)CO2 6.24588 1.112620 1.048430 2.2823 73.30 -0.2151 0.0820 0.2971 1178.0965 0.164348 -365.012150 -365.003954 -365.003010 -365.044948 30.369 -1744.522083 -1756.265287 -1766.934822 -1617.981756 11857 gdb_11858 COC1CC2(C1)CC2 6.05106 1.101010 1.047880 1.0278 76.57 -0.2430 0.0838 0.3267 1198.3739 0.176326 -348.969185 -348.960847 -348.959903 -349.002146 31.336 -1866.165330 -1878.708608 -1889.971139 -1733.349913 11858 gdb_11859 COC1CC2(CN2)C1 6.21179 1.106100 1.050690 2.4844 72.91 -0.2400 0.0775 0.3175 1172.0767 0.165126 -365.011477 -365.003318 -365.002374 -365.044283 30.416 -1744.099770 -1755.866191 -1766.535726 -1617.564462 11859 gdb_11860 COC1CC2(CO2)C1 6.37393 1.108090 1.051390 2.4399 69.07 -0.2526 0.0702 0.3228 1152.3766 0.152323 -384.895107 -384.887059 -384.886115 -384.927818 29.699 -1683.347486 -1694.295008 -1704.371547 -1563.490129 11860 gdb_11861 C1CC12CC(C2)CO 5.78365 1.063290 1.008710 1.3341 76.08 -0.2594 0.0772 0.3365 1217.6943 0.176781 -348.973464 -348.965066 -348.964121 -349.006696 31.687 -1868.850441 -1881.356068 -1892.617972 -1736.205079 11861 gdb_11862 OCC1CC2(CC2)O1 4.98104 1.260180 1.173250 2.4312 68.40 -0.2325 0.0690 0.3015 1069.5403 0.153340 -384.902174 -384.894301 -384.893356 -384.934852 29.757 -1687.782092 -1698.839428 -1708.915340 -1567.904028 11862 gdb_11863 OCC1CC2(CN2)C1 5.93185 1.069340 1.011600 1.3044 72.48 -0.2374 0.0744 0.3117 1190.4533 0.165670 -365.016416 -365.008222 -365.007278 -365.049344 30.733 -1747.199037 -1758.943495 -1769.613031 -1620.740285 11863 gdb_11864 OCC1CC2(CO2)C1 6.10633 1.068810 1.010380 1.9276 68.68 -0.2572 0.0732 0.3304 1171.8973 0.152854 -384.900302 -384.892210 -384.891265 -384.933156 30.024 -1686.607395 -1697.527307 -1707.603219 -1566.839772 11864 gdb_11865 N=C1OC2(CC2)C=C1 5.02995 1.689940 1.406990 4.1701 72.65 -0.2283 -0.0326 0.1958 879.7820 0.119913 -362.669760 -362.663220 -362.662276 -362.700321 25.787 -1530.354516 -1539.582664 -1547.880215 -1429.152375 11865 gdb_11866 C1CC12CC(=O)C=C2 5.08360 1.518730 1.298790 3.8465 73.52 -0.2342 -0.0424 0.1918 938.2426 0.131287 -346.630415 -346.623568 -346.622624 -346.661571 26.635 -1654.269346 -1664.194029 -1673.084576 -1547.063199 11866 gdb_11867 O=C1CC2(CN2)C=C1 5.18270 1.533430 1.305280 2.7207 69.29 -0.2417 -0.0503 0.1914 913.8993 0.120062 -362.669605 -362.662923 -362.661979 -362.700614 25.709 -1530.257253 -1539.396294 -1547.693845 -1429.336235 11867 gdb_11868 O=C1CC2(CO2)C=C1 5.30964 1.540880 1.308230 2.9461 65.58 -0.2466 -0.0585 0.1881 895.4116 0.107226 -382.552117 -382.545545 -382.544600 -382.583048 24.987 -1468.803414 -1477.122928 -1484.826856 -1374.571015 11868 gdb_11869 C1CC12C=CC(=O)N2 5.12685 1.608130 1.356290 4.5764 70.16 -0.2322 -0.0272 0.2051 895.4435 0.119792 -362.695793 -362.688831 -362.687887 -362.727337 26.548 -1546.690458 -1555.653797 -1563.951348 -1446.105158 11869 gdb_11870 C1CC12C=CC(=O)O2 5.06941 1.690620 1.410170 4.8637 66.48 -0.2569 -0.0439 0.2130 859.2913 0.107823 -382.575720 -382.569348 -382.568404 -382.606171 24.747 -1483.614509 -1492.059525 -1499.764080 -1389.080905 11870 gdb_11871 N=C1CC2(CC2)CO1 4.70383 1.557220 1.349290 3.1789 69.71 -0.2543 0.0316 0.2858 938.1699 0.143801 -363.871628 -363.864604 -363.863660 -363.902946 27.208 -1656.685883 -1667.387422 -1676.870965 -1542.587804 11871 gdb_11872 N=C1CC2(CN2)CO1 4.81481 1.574440 1.355770 2.8289 66.14 -0.2532 0.0266 0.2798 914.5893 0.132480 -379.912634 -379.905738 -379.904793 -379.943939 26.348 -1533.813346 -1543.706025 -1552.595945 -1426.084484 11872 gdb_11873 N=C1CC2(CO2)CO1 4.95914 1.577620 1.352180 3.4517 62.58 -0.2592 0.0226 0.2818 898.9659 0.119464 -399.795089 -399.788247 -399.787303 -399.826424 25.724 -1472.323739 -1481.361751 -1489.659303 -1371.351266 11873 gdb_11874 N=C1CCC2(CC2)O1 4.39591 1.661720 1.381740 3.0638 70.10 -0.2442 0.0306 0.2748 922.5980 0.143436 -363.874942 -363.867920 -363.866976 -363.906200 27.445 -1658.765448 -1669.468242 -1678.951785 -1544.629719 11874 gdb_11875 N=C1OCC2(CC2)O1 4.84600 1.678750 1.413490 4.2081 63.06 -0.2493 0.0549 0.3042 878.7092 0.119710 -399.802872 -399.796109 -399.795165 -399.834067 25.659 -1477.207642 -1486.295227 -1494.592779 -1376.147317 11875 gdb_11876 C1CC12CC(=O)NC2 4.71302 1.525090 1.310600 3.7689 68.55 -0.2369 0.0374 0.2743 948.1923 0.144044 -363.898201 -363.891058 -363.890114 -363.929692 27.576 -1673.360680 -1683.987545 -1693.471088 -1559.371160 11876 gdb_11877 C1CC12CC(=O)OC2 4.78729 1.547440 1.341270 4.3927 64.52 -0.2623 0.0152 0.2774 921.8894 0.131634 -383.774169 -383.767300 -383.766355 -383.805411 26.256 -1607.800422 -1617.710672 -1626.600592 -1500.392217 11877 gdb_11878 O=C1CC2(CN2)CN1 4.82365 1.540980 1.317130 3.0892 65.04 -0.2424 0.0332 0.2757 924.2336 0.132709 -379.939838 -379.932815 -379.931871 -379.971337 26.738 -1550.884101 -1560.697087 -1569.587634 -1443.276975 11878 gdb_11879 O=C1CC2(CN2)CO1 4.91648 1.560700 1.344460 4.2727 61.01 -0.2650 0.0100 0.2750 899.5279 0.120303 -399.814812 -399.808075 -399.807130 -399.846026 25.399 -1484.700099 -1493.804000 -1502.100924 -1383.651697 11879 gdb_11880 O=C1CC2(CO2)CN1 4.95431 1.546170 1.316220 3.9449 61.48 -0.2452 0.0299 0.2751 907.4766 0.119742 -399.822685 -399.815721 -399.814777 -399.854228 26.097 -1489.640478 -1498.601934 -1506.899485 -1388.798526 11880 gdb_11881 O=C1CC2(CO2)CO1 5.04651 1.567820 1.344630 4.4925 57.47 -0.2696 0.0061 0.2757 882.3741 0.107294 -419.697313 -419.690631 -419.689686 -419.728571 24.777 -1423.239358 -1431.489219 -1439.193147 -1328.956130 11881 gdb_11882 C1CC2(CC2)CC1=O 4.34211 1.530240 1.311970 2.7850 71.60 -0.2346 -0.0134 0.2212 967.0275 0.154310 -347.828952 -347.821664 -347.820720 -347.860613 28.483 -1778.510481 -1789.935537 -1800.012077 -1658.250263 11882 gdb_11883 C1CC2(CC2)NC1=O 4.47476 1.577590 1.324080 3.7500 69.31 -0.2312 0.0363 0.2675 943.4712 0.143640 -363.899108 -363.891920 -363.890976 -363.930570 27.942 -1673.929831 -1684.528458 -1694.012001 -1559.922113 11883 gdb_11884 C1CC2(CC2)OC1=O 4.43040 1.662320 1.381640 4.1862 65.05 -0.2617 0.0145 0.2762 904.4651 0.131254 -383.777504 -383.770622 -383.769678 -383.808700 26.497 -1609.893165 -1619.795257 -1628.685804 -1502.456094 11884 gdb_11885 O=C1CCC2(CN2)C1 4.46582 1.544050 1.318810 3.5690 68.12 -0.2348 -0.0169 0.2179 943.4519 0.143054 -363.870264 -363.863126 -363.862182 -363.901845 27.580 -1655.829961 -1666.459964 -1675.943507 -1541.896917 11885 gdb_11886 O=C1CCC2(CO2)C1 4.54479 1.559580 1.326710 3.0343 64.45 -0.2423 -0.0210 0.2213 923.0181 0.130139 -383.753872 -383.746795 -383.745851 -383.785482 26.938 -1595.063872 -1604.843600 -1613.734147 -1487.886590 11886 gdb_11887 C1CC12CC(=O)CO2 4.69105 1.574060 1.362650 1.9174 64.90 -0.2434 -0.0246 0.2188 913.8920 0.130068 -383.746010 -383.738982 -383.738038 -383.777376 27.035 -1590.130396 -1599.940872 -1608.831420 -1482.800002 11887 gdb_11888 C1CC12COC(=O)N2 4.91746 1.606580 1.369950 4.9619 61.61 -0.2462 0.0517 0.2978 891.6836 0.120292 -399.832990 -399.826193 -399.825249 -399.864066 25.905 -1496.106958 -1505.173208 -1513.470759 -1394.971960 11888 gdb_11889 C1CC12CNC(=O)N2 4.78638 1.600950 1.359220 3.9575 65.38 -0.2316 0.0614 0.2929 909.4727 0.132820 -379.955475 -379.948526 -379.947582 -379.986467 27.151 -1560.696459 -1570.555881 -1579.446428 -1452.771186 11889 gdb_11890 C1CC12CNC(=O)O2 4.77795 1.668060 1.396570 4.7658 61.60 -0.2582 0.0540 0.3122 879.5151 0.120319 -399.835612 -399.828831 -399.827887 -399.866703 25.830 -1497.752286 -1506.828577 -1515.126128 -1396.626701 11890 gdb_11891 C1CC12COC(=O)O2 4.91342 1.672430 1.407510 5.1272 57.95 -0.2784 0.0416 0.3201 862.1624 0.107789 -419.711219 -419.704617 -419.703673 -419.742476 24.482 -1431.965498 -1440.265559 -1447.970115 -1337.681643 11891 gdb_11892 CC1=CC2(CC1)CC2 4.37895 1.449890 1.224340 0.3189 83.47 -0.2099 0.0340 0.2440 1065.5339 0.177627 -311.880793 -311.872842 -311.871898 -311.912979 30.813 -1947.374408 -1960.161158 -1971.423690 -1814.328694 11892 gdb_11893 CC1=CC2(CC2)OC1 4.83689 1.480680 1.267010 1.6450 77.09 -0.2051 0.0227 0.2278 1011.5959 0.153129 -347.800196 -347.792429 -347.791485 -347.832245 29.504 -1760.465832 -1771.590311 -1781.666851 -1640.449088 11893 gdb_11894 CC1=CC2(CN2)CC1 4.46251 1.466990 1.231960 1.6859 80.21 -0.2140 0.0218 0.2359 1039.0212 0.166457 -327.924364 -327.916562 -327.915618 -327.956505 29.887 -1826.111431 -1838.102500 -1848.772036 -1699.414854 11894 gdb_11895 CC1=CC2(CO2)CC1 4.58114 1.461790 1.224450 2.1961 75.79 -0.2307 0.0170 0.2478 1025.2001 0.153642 -347.807788 -347.800040 -347.799096 -347.840256 29.152 -1765.229880 -1776.366282 -1786.442822 -1645.476063 11895 gdb_11896 CC1=NC2(CC2)CO1 4.81630 1.561720 1.323570 1.0291 71.10 -0.2232 0.0290 0.2521 962.6687 0.142534 -363.877012 -363.869488 -363.868544 -363.908969 28.109 -1660.064392 -1670.452176 -1679.935719 -1546.367291 11896 gdb_11897 C1CC12COC(=N2)N 4.93453 1.588100 1.342330 1.5609 67.22 -0.2063 0.0578 0.2642 924.6636 0.132135 -379.932267 -379.925063 -379.924119 -379.963847 27.692 -1546.133230 -1555.832637 -1564.723184 -1438.576933 11897 gdb_11898 CC1=CCC2(C1)CC2 4.53551 1.436980 1.227930 0.3092 81.31 -0.2241 0.0362 0.2603 1060.7103 0.177501 -311.879055 -311.871160 -311.870215 -311.911507 30.646 -1946.283797 -1959.105688 -1970.367592 -1813.405001 11898 gdb_11899 CC1=CCC2(CO2)C1 4.73621 1.460530 1.241330 1.8345 74.12 -0.2338 0.0290 0.2628 1015.0536 0.153448 -347.805675 -347.798056 -347.797111 -347.837683 29.092 -1763.903954 -1775.121305 -1785.197217 -1643.861482 11899 gdb_11900 CC1=NCC2(O1)CC2 4.67811 1.603720 1.343950 1.3577 69.73 -0.2297 0.0310 0.2607 952.0884 0.142260 -363.875341 -363.867825 -363.866880 -363.907355 28.174 -1659.015824 -1669.408628 -1678.891544 -1545.354492 11900 gdb_11901 CC1CC2(CC2)C=C1 4.62033 1.438310 1.257660 0.1628 82.10 -0.2184 0.0275 0.2460 1047.3604 0.177880 -311.874690 -311.866946 -311.866001 -311.906682 30.530 -1943.544720 -1956.461365 -1967.723269 -1810.377270 11901 gdb_11902 CC1CC2(CN2)C=C1 4.71747 1.449890 1.262350 1.7364 78.10 -0.2242 0.0205 0.2447 1022.5464 0.166781 -327.916375 -327.908828 -327.907883 -327.948115 29.553 -1821.098261 -1833.249346 -1843.918254 -1694.150053 11902 gdb_11903 CC1CC2(CO2)C=C1 4.74611 1.463740 1.274500 1.9898 74.46 -0.2400 0.0104 0.2505 1000.9067 0.153960 -347.800991 -347.793499 -347.792555 -347.832970 28.842 -1760.964702 -1772.261746 -1782.338286 -1640.904032 11903 gdb_11904 CC1OC2(CC2)C=C1 4.44083 1.615570 1.390530 1.2562 75.69 -0.2093 0.0167 0.2260 954.1765 0.153310 -347.798670 -347.791137 -347.790193 -347.830458 29.311 -1759.508253 -1770.779570 -1780.856109 -1639.327729 11904 gdb_11905 OC1CC2(CC2)C=C1 4.26847 1.537290 1.373360 1.7612 74.39 -0.2336 0.0123 0.2460 955.6683 0.154646 -347.799774 -347.792346 -347.791402 -347.831560 29.187 -1760.201023 -1771.538228 -1781.614768 -1640.019244 11905 gdb_11906 OC1CC2(CN2)C=C1 4.82846 1.456200 1.272580 0.7523 70.66 -0.2333 0.0066 0.2399 969.6501 0.143429 -363.840939 -363.833690 -363.832746 -363.872561 28.239 -1637.428260 -1647.988609 -1657.472152 -1523.520943 11906 gdb_11907 OC1CC2(CO2)C=C1 4.85659 1.472120 1.286950 1.3992 67.06 -0.2539 -0.0032 0.2507 947.6306 0.130566 -383.725265 -383.718068 -383.717124 -383.757234 27.529 -1577.112722 -1586.817149 -1595.707696 -1470.160716 11907 gdb_11908 CC1CC2(CC2)CO1 4.52612 1.445870 1.262860 1.4329 75.30 -0.2396 0.0933 0.3328 1038.8941 0.177570 -349.003232 -348.995224 -348.994280 -349.036071 30.457 -1887.530129 -1900.280485 -1911.543016 -1754.638156 11908 gdb_11909 CC1CC2(CN2)CO1 3.66776 1.714000 1.508470 2.3658 70.75 -0.2424 0.0741 0.3164 923.5713 0.166610 -365.043014 -365.035284 -365.034340 -365.075288 29.449 -1763.889521 -1775.925144 -1786.594679 -1637.020379 11909 gdb_11910 CC1CC2(CO2)CO1 3.71517 1.735310 1.529110 1.7592 67.19 -0.2472 0.0781 0.3253 901.5636 0.153650 -384.927106 -384.919448 -384.918504 -384.959345 28.814 -1703.427146 -1714.619397 -1724.695936 -1583.273605 11910 gdb_11911 CC1CCC2(CC2)C1 4.19285 1.399830 1.203850 0.2273 81.97 -0.2583 0.0874 0.3457 1104.2852 0.201547 -313.080842 -313.072666 -313.071722 -313.114165 32.025 -2072.564336 -2086.987002 -2099.435526 -1926.861138 11911 gdb_11912 CC1CCC2(CC2)O1 4.10615 1.557660 1.301800 1.3059 75.41 -0.2258 0.0857 0.3115 1019.4742 0.177305 -349.006733 -348.998732 -348.997788 -349.040043 30.673 -1889.727038 -1902.481786 -1913.744318 -1757.130622 11912 gdb_11913 CC1CCC2(CO2)C1 4.35281 1.420930 1.220490 1.8806 74.67 -0.2538 0.0766 0.3303 1056.6234 0.177612 -349.007639 -348.999781 -348.998837 -349.040119 30.409 -1890.295561 -1903.140043 -1914.402575 -1757.178312 11913 gdb_11914 CC1COC2(CC2)C1 4.56338 1.436630 1.254190 1.5368 75.26 -0.2218 0.0872 0.3090 1046.4280 0.177452 -349.002046 -348.994082 -348.993138 -349.035165 30.602 -1886.785904 -1899.563869 -1910.826401 -1754.069633 11914 gdb_11915 CC1OCC2(CC2)O1 4.49352 1.585770 1.354890 0.9993 68.37 -0.2454 0.0896 0.3350 962.1671 0.153398 -384.931974 -384.924238 -384.923293 -384.964373 29.025 -1706.481860 -1717.625165 -1727.701077 -1586.428721 11915 gdb_11916 OC1CCC2(CC2)C1 4.27543 1.416270 1.215930 1.4188 74.61 -0.2592 0.0742 0.3334 1047.8274 0.178161 -349.004253 -348.996367 -348.995423 -349.037089 30.783 -1888.170816 -1900.997727 -1912.260259 -1755.276960 11916 gdb_11917 OC1CCC2(CO2)C1 4.44492 1.437870 1.231380 2.7787 67.41 -0.2571 0.0658 0.3229 1001.2533 0.154083 -384.930645 -384.923051 -384.922106 -384.962846 29.210 -1705.647901 -1716.880312 -1726.956224 -1585.470514 11917 gdb_11918 OC1COC2(CC2)C1 4.57791 1.465910 1.282060 1.1582 67.85 -0.2297 0.0651 0.2947 985.2510 0.154044 -384.923746 -384.916098 -384.915154 -384.956272 29.343 -1701.318716 -1712.517242 -1722.593781 -1581.345270 11918 gdb_11919 CC12CC1(CC2)C#C 3.12178 1.832430 1.476650 0.9181 80.18 -0.2252 0.0404 0.2656 933.8833 0.152671 -310.618945 -310.610904 -310.609960 -310.650813 31.207 -1783.405051 -1794.358220 -1804.434760 -1663.530752 11919 gdb_11920 CC12CC1(CC2)C#N 3.12222 1.854690 1.490690 4.3886 74.22 -0.2616 0.0195 0.2811 907.5452 0.142669 -326.727051 -326.719423 -326.718478 -326.758713 28.921 -1702.638367 -1712.961518 -1722.444434 -1589.012175 11920 gdb_11921 CC12CC1(CN2)C#N 3.24446 1.840220 1.506250 4.4309 70.88 -0.2450 0.0154 0.2604 885.3962 0.131184 -342.764254 -342.756748 -342.755804 -342.795844 28.239 -1577.379413 -1586.889940 -1595.780487 -1470.085415 11921 gdb_11922 CC12CC1(CO2)C#C 3.38415 1.779350 1.494760 0.9789 72.77 -0.2284 0.0320 0.2604 897.5668 0.128458 -346.535479 -346.527669 -346.526725 -346.567229 29.743 -1594.696152 -1604.016543 -1612.907090 -1487.862745 11922 gdb_11923 CC12CC1(CO2)C#N 3.38337 1.801510 1.509920 2.9946 67.14 -0.2580 0.0094 0.2674 870.8081 0.118400 -362.642035 -362.634639 -362.633694 -362.673568 27.476 -1512.956829 -1521.647829 -1529.944753 -1412.364627 11923 gdb_11924 CC12CC1(NC2)C#N 3.15197 1.874530 1.513540 4.0575 70.88 -0.2327 0.0054 0.2380 885.0555 0.131108 -342.756493 -342.748945 -342.748000 -342.788145 28.313 -1572.509316 -1581.993487 -1590.883407 -1465.254223 11924 gdb_11925 CC12CC1(OC2)C#C 3.20074 1.868870 1.517380 2.1709 72.95 -0.2260 0.0162 0.2422 891.5183 0.128400 -346.530302 -346.522495 -346.521551 -346.562079 29.650 -1591.447538 -1600.769811 -1609.660359 -1484.631073 11925 gdb_11926 CC12CC1(OC2)C#N 3.19855 1.892910 1.532410 4.8195 67.10 -0.2557 -0.0068 0.2489 865.7429 0.118230 -362.634806 -362.627388 -362.626444 -362.666375 27.493 -1508.420567 -1517.097761 -1525.395313 -1407.850954 11926 gdb_11927 CC12CCC1(N2)C#C 3.22658 1.841400 1.463440 1.7702 76.42 -0.2375 0.0335 0.2710 919.0573 0.141147 -326.660939 -326.653059 -326.652115 -326.692712 30.345 -1661.152492 -1671.317511 -1680.801054 -1547.595954 11927 gdb_11928 CC12CCC1(N2)C#N 3.22553 1.864250 1.477240 5.0020 70.60 -0.2735 0.0117 0.2851 892.8503 0.131000 -342.767484 -342.759985 -342.759040 -342.799067 28.176 -1579.406268 -1588.921186 -1597.811106 -1472.107876 11928 gdb_11929 CC12CCC1(O2)C#C 3.30195 1.870790 1.456920 1.9120 72.84 -0.2377 0.0217 0.2594 903.2570 0.128203 -346.543049 -346.535225 -346.534281 -346.574793 29.820 -1599.446395 -1608.758001 -1617.648549 -1492.609223 11929 gdb_11930 CC12CCC1(O2)C#N 3.29466 1.897090 1.471650 4.3243 67.12 -0.2704 -0.0010 0.2694 876.9353 0.117961 -362.647375 -362.639922 -362.638977 -362.678930 27.707 -1516.307728 -1524.962959 -1533.259883 -1415.729330 11930 gdb_11931 NC12CC1(NC2)C#N 3.23715 1.872070 1.517340 5.1219 68.01 -0.2277 0.0084 0.2361 862.9417 0.120274 -358.801370 -358.794046 -358.793101 -358.832706 27.945 -1452.065866 -1460.801419 -1469.098343 -1350.989854 11931 gdb_11932 NC12CC1(OC2)C#N 3.28486 1.892720 1.538140 5.7489 64.15 -0.2421 -0.0043 0.2378 842.9963 0.107372 -378.679196 -378.672006 -378.671062 -378.710441 27.130 -1387.671520 -1395.602606 -1403.307162 -1293.275969 11932 gdb_11933 OC12CC1(CC2)C#C 3.27469 1.805140 1.473790 1.1959 73.51 -0.2147 0.0401 0.2548 898.0695 0.128762 -346.540753 -346.532868 -346.531924 -346.572568 30.228 -1598.005634 -1607.278962 -1616.169510 -1491.213015 11933 gdb_11934 OC12CC1(CC2)C#N 3.27880 1.827900 1.488490 4.2714 67.68 -0.2448 0.0189 0.2637 871.2253 0.118902 -362.648614 -362.641226 -362.640282 -362.680096 27.805 -1517.085211 -1525.781231 -1534.078782 -1416.461005 11934 gdb_11935 OC12CC1(NC2)C#C 3.30217 1.835110 1.501960 1.3450 70.11 -0.2091 0.0269 0.2361 872.6828 0.117393 -362.572089 -362.564316 -362.563372 -362.603903 29.466 -1469.065085 -1477.519514 -1485.817065 -1368.649212 11935 gdb_11936 OC12CC1(NC2)C#N 3.32385 1.843720 1.509000 4.1549 64.46 -0.2303 0.0046 0.2349 848.9048 0.107253 -378.677729 -378.670349 -378.669404 -378.709361 27.247 -1386.750964 -1394.562824 -1402.266752 -1292.598259 11936 gdb_11937 OC12CC1(OC2)C#C 3.34750 1.858380 1.524000 2.6465 66.23 -0.2241 0.0151 0.2392 852.0319 0.104586 -382.450458 -382.442873 -382.441929 -382.482062 28.585 -1405.011476 -1412.695324 -1420.399879 -1311.201391 11937 gdb_11938 OC12CC1(OC2)C#N 3.36088 1.872540 1.534680 5.4382 60.55 -0.2509 -0.0085 0.2424 827.6868 0.094274 -398.554583 -398.547294 -398.546350 -398.586239 26.465 -1321.746680 -1328.727090 -1335.838649 -1234.346599 11938 gdb_11939 CC12CC1(CC2)C=O 3.05204 1.976070 1.528460 2.8815 74.10 -0.2401 -0.0224 0.2177 896.8382 0.152913 -347.799962 -347.792046 -347.791102 -347.831890 29.830 -1760.318995 -1771.349975 -1781.426515 -1640.226322 11939 gdb_11940 CC12CC1(CO2)C=O 3.25214 1.919970 1.538550 1.4868 67.12 -0.2446 -0.0298 0.2148 862.8234 0.128773 -383.716102 -383.708424 -383.707480 -383.747964 28.333 -1571.362857 -1580.765452 -1589.656000 -1464.343707 11940 gdb_11941 CC12CC1(OC2)C=O 3.04031 2.037270 1.560920 2.7578 66.79 -0.2445 -0.0348 0.2097 857.5365 0.128659 -383.712234 -383.704527 -383.703583 -383.744129 28.370 -1568.935652 -1578.320049 -1587.210597 -1461.937210 11941 gdb_11942 CC12CCC1(N2)C=O 3.21069 1.780560 1.471280 3.2641 70.62 -0.2450 -0.0268 0.2183 915.5890 0.141510 -363.842716 -363.834943 -363.833999 -363.874654 29.042 -1638.543343 -1648.774877 -1658.258421 -1524.834320 11942 gdb_11943 CC12CCC1(O2)C=O 3.28386 1.801080 1.454120 2.9483 67.27 -0.2558 -0.0381 0.2177 903.1545 0.128384 -383.722902 -383.715142 -383.714197 -383.754882 28.602 -1575.629918 -1584.981057 -1593.870977 -1468.684815 11943 gdb_11944 OC12CC1(CC2)C=O 3.21646 2.103930 1.657550 2.6125 67.05 -0.2290 -0.0244 0.2047 818.8938 0.129523 -383.724104 -383.716671 -383.715727 -383.755610 28.308 -1576.384184 -1585.940519 -1594.831066 -1469.141641 11944 gdb_11945 OC12CC1(NC2)C=O 3.15166 1.995960 1.542130 2.1469 64.81 -0.2150 -0.0282 0.1868 840.1251 0.117721 -399.753392 -399.745829 -399.744885 -399.785127 28.083 -1446.158496 -1454.744075 -1463.041626 -1345.437027 11945 gdb_11946 OC12CC1(OC2)C=O 3.18158 1.997680 1.549200 2.8403 60.81 -0.2356 -0.0342 0.2015 825.4611 0.104892 -419.633207 -419.625754 -419.624810 -419.664875 27.292 -1383.012266 -1390.778317 -1398.482873 -1288.986317 11946 gdb_11947 CC12CC1(CO)CC2 3.27631 1.592980 1.326380 1.5628 75.96 -0.2434 0.0726 0.3160 1019.0209 0.176430 -348.977033 -348.968436 -348.967492 -349.009895 32.412 -1871.090021 -1883.470774 -1894.733305 -1738.212480 11947 gdb_11948 CC12CC1(CO)CO2 3.55060 1.542850 1.333860 1.6207 68.19 -0.2317 0.0700 0.3017 983.9370 0.152508 -384.896105 -384.887808 -384.886864 -384.928764 30.866 -1683.973740 -1694.765012 -1704.841552 -1564.083753 11948 gdb_11949 CC12CC1(CO)OC2 3.50334 1.599150 1.363600 2.2920 68.21 -0.2346 0.0619 0.2965 973.2560 0.152614 -384.895382 -384.887074 -384.886130 -384.928204 30.786 -1683.520051 -1694.304420 -1704.380960 -1563.732348 11949 gdb_11950 CC12CCC1(CO)N2 3.01543 1.891940 1.431390 1.0361 71.86 -0.2151 0.0562 0.2712 943.5877 0.165228 -365.020297 -365.011866 -365.010922 -365.052810 31.748 -1749.634399 -1761.230138 -1771.899673 -1622.915232 11950 gdb_11951 CC12CCC1(CO)O2 3.38566 1.673710 1.346880 2.1511 68.14 -0.2495 0.0740 0.3235 971.5730 0.152334 -384.908780 -384.900460 -384.899516 -384.941506 30.990 -1691.927416 -1702.704256 -1712.780795 -1572.079472 11951 gdb_11952 CCC12CC1(C)CC2 3.23282 1.573070 1.314180 0.3151 82.80 -0.2350 0.0866 0.3217 1072.7199 0.199834 -313.057892 -313.049071 -313.048127 -313.090885 33.729 -2058.163004 -2072.180928 -2084.629451 -1912.252729 11952 gdb_11953 CCC12CC1(C)CO2 3.44019 1.592510 1.359240 1.6975 75.64 -0.2240 0.0833 0.3073 1023.4828 0.175783 -348.975645 -348.967041 -348.966097 -349.008523 32.256 -1870.219038 -1882.595398 -1893.857930 -1737.351538 11953 gdb_11954 CCC12CC1(C)OC2 3.50279 1.536280 1.327380 1.7906 75.40 -0.2237 0.0792 0.3029 1036.3312 0.175686 -348.975313 -348.966701 -348.965757 -349.008265 32.289 -1870.010705 -1882.382045 -1893.644577 -1737.189641 11954 gdb_11955 CCC12CC1(O)CC2 3.30705 1.593140 1.333590 1.0310 75.47 -0.2383 0.0814 0.3198 1023.4306 0.176275 -348.981054 -348.972513 -348.971569 -349.013825 32.547 -1873.613235 -1886.029128 -1897.291659 -1740.678591 11955 gdb_11956 CCC12CC1(O)CO2 3.52717 1.606890 1.373100 1.9584 68.50 -0.2261 0.0730 0.2990 976.0133 0.152145 -384.896940 -384.888632 -384.887688 -384.929604 31.083 -1684.497710 -1695.282079 -1705.358619 -1564.610860 11956 gdb_11957 CCC12CCC1(C)O2 3.35675 1.647930 1.331340 1.7660 75.55 -0.2369 0.0873 0.3243 1026.7142 0.175449 -348.988411 -348.979739 -348.978795 -349.021346 32.529 -1878.229818 -1890.563508 -1901.826039 -1745.398086 11957 gdb_11958 COC12CC1(C)CC2 3.26064 1.715740 1.407940 0.7573 76.07 -0.2384 0.0964 0.3349 992.8107 0.175896 -348.971628 -348.963039 -348.962095 -349.004422 32.171 -1867.698335 -1880.084107 -1891.346639 -1734.778123 11958 gdb_11959 COC12CC1(C)OC2 3.53436 1.669300 1.419460 1.8740 68.83 -0.2276 0.0787 0.3063 957.7467 0.151657 -384.886863 -384.878464 -384.877520 -384.919608 30.778 -1678.174302 -1688.901568 -1698.978107 -1558.338280 11959 gdb_11960 COC12CC1(O)CC2 3.44788 1.686010 1.401480 1.8362 68.73 -0.2227 0.0781 0.3007 954.2446 0.151976 -384.891617 -384.883145 -384.882201 -384.924464 31.175 -1681.157479 -1691.838938 -1701.915477 -1561.385464 11960 gdb_11961 OCC12CC1(O)CC2 3.34940 1.616170 1.347350 0.7660 68.63 -0.2452 0.0705 0.3156 969.3151 0.152810 -384.900354 -384.892007 -384.891063 -384.933061 31.268 -1686.640026 -1697.399922 -1707.476462 -1566.780159 11961 gdb_11962 OCC12CC1(O)CO2 3.58753 1.612800 1.375040 2.4721 61.16 -0.2356 0.0599 0.2955 926.7851 0.128939 -420.816547 -420.808523 -420.807579 -420.849175 29.629 -1497.717146 -1506.901995 -1515.792543 -1390.922644 11962 gdb_11963 CC1(CCC12CC2)C 2.67558 1.906240 1.683920 0.1259 81.65 -0.2607 0.0851 0.3458 954.6655 0.199449 -313.055637 -313.047005 -313.046060 -313.088078 34.049 -2056.747971 -2070.884494 -2083.332390 -1910.491311 11963 gdb_11964 CC1(C)CCC11CO1 2.72653 1.958550 1.713020 1.7049 74.40 -0.2535 0.0821 0.3356 911.5350 0.175478 -348.982988 -348.974546 -348.973602 -349.015328 32.460 -1874.826837 -1887.304854 -1898.567385 -1741.621737 11964 gdb_11965 CC1(COC12CC2)C 2.79694 1.906830 1.728940 1.7032 74.52 -0.2235 0.0799 0.3034 914.4775 0.175350 -348.978148 -348.969638 -348.968694 -349.011003 32.544 -1871.789694 -1884.225039 -1895.487571 -1738.907760 11965 gdb_11966 CC1(C2(CC2)CO1)C 2.82843 1.887650 1.721350 1.6414 74.47 -0.2378 0.0822 0.3200 915.3005 0.175397 -348.982038 -348.973552 -348.972608 -349.014478 32.552 -1874.230704 -1886.681110 -1897.943641 -1741.088354 11966 gdb_11967 CC1(C)OCC11CN1 2.85565 1.919150 1.737840 1.9640 70.89 -0.2423 0.0665 0.3088 890.6122 0.164186 -365.023666 -365.015324 -365.014380 -365.056018 31.652 -1751.748477 -1763.400064 -1774.069599 -1624.928280 11967 gdb_11968 CC1(C)OCC11CO1 2.89022 1.935800 1.747170 1.6694 67.37 -0.2496 0.0803 0.3299 873.1768 0.151351 -384.907018 -384.898721 -384.897777 -384.939408 30.955 -1690.821745 -1701.613018 -1711.689557 -1570.762959 11968 gdb_11969 CC1(O)CCC11CC1 2.74453 1.974370 1.714400 1.3553 75.02 -0.2482 0.0750 0.3232 906.3133 0.175827 -348.985069 -348.976664 -348.975720 -349.017202 32.940 -1876.132683 -1888.633918 -1899.896449 -1742.797688 11969 gdb_11970 CC1(O)CCC11CN1 2.77332 2.023720 1.734390 2.8023 71.38 -0.2336 0.0654 0.2990 879.9091 0.164661 -365.028040 -365.019742 -365.018798 -365.060169 32.021 -1754.493201 -1766.172399 -1776.841934 -1627.533070 11970 gdb_11971 CC1(O)CCC11CO1 2.82277 2.005430 1.721920 3.0249 67.72 -0.2548 0.0655 0.3203 869.9503 0.151755 -384.906303 -384.898143 -384.897199 -384.938336 31.307 -1690.373077 -1701.250318 -1711.326857 -1570.090269 11971 gdb_11972 CC1(O)COC11CC1 2.87066 1.971660 1.751190 2.4142 67.89 -0.2267 0.0665 0.2931 868.0129 0.151644 -384.904857 -384.896617 -384.895673 -384.937060 31.460 -1689.465699 -1700.292739 -1710.369278 -1569.289567 11972 gdb_11973 CC1(C)C2CC2C1=O 2.62234 2.233740 1.735440 3.0902 71.94 -0.2330 -0.0078 0.2251 862.0264 0.152710 -347.803586 -347.795605 -347.794661 -347.835362 30.488 -1762.593087 -1773.583280 -1783.659820 -1642.405034 11973 gdb_11974 CC1(C)C2CN2C1=O 2.72417 2.219990 1.792010 3.7974 67.72 -0.2410 -0.0095 0.2315 835.8424 0.141157 -363.849634 -363.841778 -363.840833 -363.881321 29.574 -1642.884450 -1653.063901 -1662.546817 -1529.017922 11974 gdb_11975 CC1(C)C2NC2C1=O 2.63096 2.278510 1.751920 3.5842 68.53 -0.2326 -0.0167 0.2159 840.3028 0.140987 -363.837385 -363.829485 -363.828541 -363.869122 29.851 -1635.198093 -1645.349933 -1654.833477 -1521.362940 11975 gdb_11976 CC1(C)C2OC2C1=O 2.64687 2.299610 1.767080 2.7793 64.48 -0.2398 -0.0288 0.2110 821.5632 0.128139 -383.718579 -383.710743 -383.709799 -383.750341 29.127 -1572.917197 -1582.220645 -1591.111193 -1465.835296 11976 gdb_11977 CC1(C)N2CC2C1=O 2.59323 2.366570 1.774990 1.9837 68.69 -0.2389 -0.0213 0.2176 832.7487 0.140797 -363.841656 -363.833764 -363.832820 -363.873420 29.721 -1637.878184 -1648.035044 -1657.518588 -1524.059974 11977 gdb_11978 CC1(O)C2CC2C1=O 2.68595 2.311970 1.743550 2.4149 65.01 -0.2350 -0.0150 0.2200 819.2511 0.128945 -383.728788 -383.721033 -383.720089 -383.760439 29.361 -1579.323436 -1588.677713 -1597.568261 -1472.171882 11978 gdb_11979 CC1(O)C2CN2C1=N 2.75660 2.291510 1.791100 1.9213 65.76 -0.2466 0.0001 0.2467 810.8014 0.129599 -379.875932 -379.868191 -379.867247 -379.907483 29.349 -1510.782511 -1520.144945 -1529.035493 -1403.208015 11979 gdb_11980 CC1(O)C2CN2C1=O 2.77098 2.295220 1.797920 3.3562 60.83 -0.2403 -0.0187 0.2216 794.7386 0.117277 -399.772219 -399.764568 -399.763624 -399.803763 28.528 -1457.972608 -1466.502966 -1474.800517 -1357.131285 11980 gdb_11981 CC1(O)C2NC2C1=O 2.68639 2.358220 1.764080 2.4571 61.55 -0.2362 -0.0235 0.2126 797.5284 0.117200 -399.761991 -399.754306 -399.753361 -399.793618 28.743 -1451.554446 -1460.063468 -1468.360392 -1350.765206 11981 gdb_11982 CC1(O)C2OC2C1=O 2.69473 2.380170 1.784490 1.4187 57.64 -0.2422 -0.0350 0.2073 778.7019 0.104440 -419.642631 -419.635046 -419.634102 -419.674209 27.958 -1388.925911 -1396.609131 -1404.313686 -1294.843486 11982 gdb_11983 CC1(C)C(O)C2CN12 2.60828 2.196030 1.818710 1.8180 70.85 -0.2319 0.0657 0.2975 860.0229 0.164085 -365.019369 -365.010976 -365.010031 -365.051401 32.251 -1749.052071 -1760.671655 -1771.340563 -1622.031071 11983 gdb_11984 CC1(C)C2CC2C1O 2.61268 2.095510 1.751980 1.3100 74.18 -0.2454 0.0708 0.3162 893.2256 0.176126 -348.979563 -348.971192 -348.970248 -349.011446 32.868 -1872.677619 -1885.200188 -1896.462720 -1739.185747 11984 gdb_11985 CC1(C)C2NC2C1O 2.69556 2.103350 1.794300 2.6039 70.56 -0.2362 0.0773 0.3136 865.6191 0.165130 -365.022491 -365.014446 -365.013502 -365.054134 31.653 -1751.011154 -1762.849111 -1773.518647 -1623.746053 11985 gdb_11986 CC1(C)C2OC2C1O 2.70827 2.121610 1.806550 1.8629 66.60 -0.2472 0.0764 0.3236 848.0408 0.152162 -384.904654 -384.896608 -384.895664 -384.936400 31.072 -1689.338314 -1700.287091 -1710.363631 -1568.875411 11986 gdb_11987 CC1(O)C2CC2C1O 2.65160 2.137310 1.770170 1.3948 67.08 -0.2474 0.0727 0.3202 850.7428 0.152425 -384.907160 -384.899012 -384.898068 -384.938893 31.767 -1690.910852 -1701.795623 -1711.872162 -1570.439791 11987 gdb_11988 CC1(O)C2NC2C1O 2.74169 2.142790 1.813460 3.1583 63.43 -0.2378 0.0689 0.3067 823.1843 0.141353 -400.948640 -400.940818 -400.939874 -400.980133 30.568 -1568.335754 -1578.535913 -1588.019456 -1454.091465 11988 gdb_11989 CC1(O)C2OC2C1O 2.74877 2.166130 1.816470 0.8328 59.51 -0.2417 0.0666 0.3083 806.5434 0.128334 -420.830623 -420.822794 -420.821849 -420.862212 30.016 -1506.549963 -1515.857176 -1524.747096 -1399.103479 11989 gdb_11990 CC1C2CC2C1(C)C 2.49332 2.075270 1.704770 0.2207 81.19 -0.2490 0.0859 0.3349 944.9391 0.199704 -313.052029 -313.043459 -313.042514 -313.083995 34.104 -2054.483919 -2068.659347 -2081.107243 -1907.929192 11990 gdb_11991 CC1C2CC2C1(C)O 2.53827 2.116580 1.712840 1.1730 74.09 -0.2411 0.0738 0.3150 903.0004 0.175642 -348.979692 -348.971266 -348.970322 -349.011602 33.167 -1872.758567 -1885.246624 -1896.509156 -1739.283638 11991 gdb_11992 CC1C2NC2C1(C)O 2.59787 2.135270 1.746910 0.5985 70.82 -0.2281 0.0761 0.3042 876.9725 0.164389 -365.019658 -365.011396 -365.010451 -365.051443 32.325 -1749.233421 -1760.935209 -1771.604117 -1622.057427 11992 gdb_11993 CC1C2OC2C1(C)C 2.58559 2.105990 1.754240 1.7554 73.91 -0.2483 0.0886 0.3369 899.2715 0.175203 -348.977002 -348.968533 -348.967589 -349.009061 32.728 -1871.070568 -1883.531642 -1894.794173 -1737.689138 11993 gdb_11994 CC1C2OC2C1(C)O 2.63218 2.148700 1.764240 1.8210 66.82 -0.2516 0.0688 0.3204 857.2805 0.151424 -384.903348 -384.895096 -384.894152 -384.935237 31.666 -1688.518787 -1699.338298 -1709.414837 -1568.145619 11994 gdb_11995 CC1N2CC2C1(C)C 2.61951 2.059250 1.730610 1.6051 77.45 -0.2248 0.0809 0.3056 919.9590 0.187865 -329.090626 -329.082084 -329.081140 -329.122649 33.382 -1930.099712 -1943.403531 -1955.259058 -1789.958127 11995 gdb_11996 CC1N2CC2C1(C)O 2.67089 2.099300 1.738650 2.5697 70.40 -0.2239 0.0673 0.2912 878.0115 0.164100 -365.016922 -365.008637 -365.007693 -365.048713 32.284 -1747.516556 -1759.203911 -1769.873447 -1620.344327 11996 gdb_11997 CC1(C)C=CC2CC12 3.20863 1.977990 1.748690 0.1954 79.37 -0.2254 0.0236 0.2490 882.1765 0.177650 -311.873696 -311.866065 -311.865121 -311.904778 31.014 -1942.920976 -1955.908530 -1967.171062 -1809.182493 11997 gdb_11998 CC1(C)C=CC2NC12 3.24415 2.016790 1.773320 1.4521 75.85 -0.2300 0.0162 0.2461 858.0025 0.166225 -327.913116 -327.905600 -327.904656 -327.944148 30.208 -1819.053210 -1831.223747 -1841.893282 -1691.660725 11998 gdb_11999 CC1(C)C=CC2OC12 3.28313 2.036460 1.795580 1.8054 71.64 -0.2447 0.0021 0.2468 837.3811 0.153415 -347.797052 -347.789592 -347.788648 -347.828104 29.502 -1758.492944 -1769.810068 -1779.886608 -1637.850573 11999 gdb_12000 CC1(O)C=CC2CC12 3.30379 2.009950 1.771550 1.1429 72.34 -0.2328 0.0128 0.2455 838.8866 0.153685 -347.800444 -347.792920 -347.791976 -347.831525 30.055 -1760.621454 -1771.898418 -1781.974958 -1639.997282 12000 gdb_12001 CC1(O)C=CC2NC12 3.33461 2.049890 1.797660 0.3676 68.74 -0.2352 0.0065 0.2417 814.7537 0.142229 -363.839405 -363.831976 -363.831032 -363.870471 29.280 -1636.465661 -1646.913058 -1656.396602 -1522.209450 12001 gdb_12002 CC1(O)C=CC2OC12 3.37277 2.071020 1.820680 1.8866 64.52 -0.2485 -0.0075 0.2409 794.2784 0.129457 -383.721976 -383.714630 -383.713685 -383.753023 28.544 -1575.048845 -1584.659773 -1593.549693 -1467.518275 12002 gdb_12003 CC1(C)CCC2CC12 3.00198 1.943520 1.686490 0.1574 80.50 -0.2611 0.0825 0.3436 926.8605 0.201559 -313.083388 -313.075451 -313.074507 -313.114742 32.457 -2074.161974 -2088.734615 -2101.183139 -1927.223211 12003 gdb_12004 CC1(C)CCC2OC12 3.10255 1.981550 1.727320 1.7780 73.30 -0.2542 0.0838 0.3380 883.2429 0.177401 -349.011613 -349.003832 -349.002888 -349.042983 30.929 -1892.789282 -1905.682082 -1916.944614 -1758.975498 12004 gdb_12005 CC1(C)CCN2CC12 3.12214 1.951810 1.715060 1.5086 76.86 -0.2261 0.0786 0.3047 900.9191 0.189789 -329.119610 -329.111764 -329.110819 -329.150958 31.593 -1948.287433 -1962.027998 -1973.882898 -1807.722280 12005 gdb_12006 CC1(C)COC2CC12 3.11900 1.985720 1.736010 1.4087 73.19 -0.2267 0.0838 0.3105 880.1328 0.177339 -348.998873 -348.991103 -348.990159 -349.030208 31.033 -1884.794818 -1897.694520 -1908.957052 -1750.959070 12006 gdb_12007 CC1(C)OCC2CC12 3.14223 2.032460 1.776560 1.4378 73.85 -0.2442 0.0850 0.3292 871.1684 0.177373 -349.010217 -349.002479 -349.001535 -349.041463 31.014 -1891.913280 -1904.833062 -1916.095594 -1758.021684 12007 gdb_12008 CC1(C)OCC2NC12 3.17699 2.052060 1.793440 2.7173 70.77 -0.2365 0.0745 0.3110 851.2706 0.165733 -365.049694 -365.041986 -365.041042 -365.081055 30.309 -1768.081281 -1780.130709 -1790.800244 -1640.639223 12008 gdb_12009 CC1(C)OCC2OC12 3.21916 2.066210 1.812170 2.1403 66.86 -0.2510 0.0868 0.3378 831.9533 0.152815 -384.933448 -384.925779 -384.924835 -384.964883 29.600 -1707.406808 -1718.592156 -1728.668696 -1586.748750 12009 gdb_12010 CC1(O)CCC2CC12 3.10622 1.981040 1.713200 1.2074 73.61 -0.2583 0.0729 0.3312 881.9664 0.177890 -349.011971 -349.004251 -349.003307 -349.043189 31.339 -1893.013930 -1905.945008 -1917.207540 -1759.104765 12010 gdb_12011 CC1(O)CCC2NC12 3.16176 2.007830 1.739360 0.2408 70.25 -0.2345 0.0772 0.3117 857.6669 0.166418 -365.055121 -365.047452 -365.046508 -365.086387 30.630 -1771.486772 -1783.560673 -1794.230209 -1643.985101 12011 gdb_12012 CC1(O)CCC2OC12 3.20908 2.017450 1.756860 1.7617 66.37 -0.2564 0.0702 0.3266 838.6912 0.153444 -384.939113 -384.931456 -384.930511 -384.970481 29.963 -1710.961647 -1722.154525 -1732.230437 -1590.261546 12012 gdb_12013 CC1(O)CCN2CC12 3.23172 1.987360 1.741410 2.7482 70.01 -0.2287 0.0659 0.2946 856.7408 0.166220 -365.047130 -365.039553 -365.038609 -365.078263 30.411 -1766.472348 -1778.603979 -1789.273515 -1638.887218 12013 gdb_12014 CC1(O)COC2CC12 3.23182 2.004090 1.756790 1.9428 66.31 -0.2280 0.0668 0.2948 838.9731 0.153538 -384.925007 -384.917448 -384.916503 -384.956199 29.944 -1702.110005 -1713.364379 -1723.440291 -1581.299462 12014 gdb_12015 CC1(C)CC1C1CC1 3.74174 1.229400 1.175320 0.1161 83.30 -0.2401 0.0897 0.3298 1178.1239 0.199274 -313.051940 -313.042895 -313.041951 -313.085521 34.516 -2054.428070 -2068.305432 -2080.753956 -1908.886771 12015 gdb_12016 CC1(C)CC1C1CO1 4.26639 1.373270 1.238380 1.5876 75.59 -0.2560 0.0871 0.3431 1065.7689 0.175724 -348.976504 -348.967892 -348.966948 -349.009233 32.510 -1870.758069 -1883.129409 -1894.391940 -1737.797069 12016 gdb_12017 CC1(C)CC1N1CC1 3.86354 1.308110 1.246940 1.0170 80.62 -0.2304 0.0914 0.3218 1112.7010 0.187468 -329.087820 -329.079027 -329.078083 -329.120803 33.461 -1928.338922 -1941.485236 -1953.340763 -1788.799746 12017 gdb_12018 CC1(CN1C2CC2)C 3.75256 1.330240 1.273100 1.1335 80.27 -0.2221 0.0869 0.3090 1103.7353 0.187227 -329.089652 -329.080797 -329.079852 -329.122761 33.739 -1929.488519 -1942.595927 -1954.450827 -1790.028408 12018 gdb_12019 CC1(C)NC1C1CN1 4.37089 1.377170 1.235630 2.8519 75.51 -0.2308 0.0702 0.3010 1064.4645 0.177488 -345.140788 -345.132269 -345.131325 -345.173367 32.270 -1812.972647 -1825.401718 -1836.664250 -1679.557331 12019 gdb_12020 CC1(C)NC1C1CO1 4.05090 1.228350 1.172340 2.7179 72.38 -0.2420 0.0724 0.3144 1118.6554 0.163983 -365.019367 -365.010699 -365.009755 -365.052663 31.962 -1749.050816 -1760.497835 -1771.167370 -1622.822988 12020 gdb_12021 CC1(C)OC1C1CC1 4.12481 1.213030 1.164540 1.8177 76.21 -0.2508 0.0898 0.3406 1153.1116 0.174995 -348.983800 -348.974888 -348.973944 -349.017294 33.122 -1875.336374 -1887.519462 -1898.781993 -1742.855419 12021 gdb_12022 CC1(C)OC1C1CN1 4.49494 1.401760 1.249800 1.9741 71.70 -0.2426 0.0894 0.3319 1040.6191 0.164553 -365.025191 -365.016699 -365.015755 -365.057803 31.682 -1752.705428 -1764.262889 -1774.932424 -1626.048384 12022 gdb_12023 CC1(C)OC1C1CO1 4.42132 1.442870 1.275900 1.9370 68.62 -0.2606 0.0773 0.3380 1011.4188 0.151472 -384.904555 -384.896126 -384.895182 -384.937250 31.023 -1689.276191 -1699.984632 -1710.061171 -1569.408794 12023 gdb_12024 CC1(O)CC1C1CC1 3.85127 1.242450 1.181110 1.3308 76.15 -0.2446 0.0779 0.3225 1129.5769 0.175566 -348.976734 -348.967993 -348.967049 -349.009895 33.393 -1870.902396 -1883.192787 -1894.455319 -1738.212480 12024 gdb_12025 CC1(O)CC1C1CO1 4.34428 1.392850 1.255280 0.8038 68.24 -0.2490 0.0790 0.3280 1011.8050 0.151962 -384.901565 -384.893235 -384.892291 -384.934026 31.408 -1687.399939 -1698.170503 -1708.247043 -1567.385705 12025 gdb_12026 CC1(O)CC1N1CC1 3.96710 1.324740 1.255900 0.5363 73.35 -0.2311 0.0813 0.3123 1063.3880 0.163736 -365.012404 -365.003867 -365.002922 -365.045191 32.377 -1744.681470 -1756.210693 -1766.879601 -1618.134240 12026 gdb_12027 CC1(CC2CC12)C#C 3.68386 1.714680 1.509540 0.5972 77.32 -0.2480 0.0561 0.3042 916.4991 0.152718 -310.606850 -310.599017 -310.598073 -310.638366 30.913 -1775.815329 -1786.899021 -1796.975560 -1655.720147 12027 gdb_12028 CC1(CC2CC12)C#N 3.68979 1.734430 1.524200 3.9990 71.86 -0.2762 0.0374 0.3135 890.5879 0.142546 -326.715846 -326.708366 -326.707422 -326.747215 28.761 -1695.607129 -1706.023151 -1715.506695 -1581.797077 12028 gdb_12029 CC1(CC2CN12)C#C 3.76615 1.770650 1.563080 1.7884 73.89 -0.2354 0.0420 0.2774 882.0598 0.140906 -326.642930 -326.635231 -326.634287 -326.674327 30.100 -1649.851683 -1660.130280 -1669.613824 -1536.059201 12029 gdb_12030 CC1(CC2CN12)C#N 3.77172 1.791550 1.578770 4.8393 68.43 -0.2559 0.0220 0.2779 856.5857 0.130623 -342.750389 -342.743028 -342.742083 -342.781642 28.029 -1568.679001 -1578.280516 -1587.170436 -1461.173532 12030 gdb_12031 CC1(CC2NC12)C#C 3.76627 1.725980 1.523250 1.4435 73.98 -0.2338 0.0533 0.2870 892.8378 0.141283 -326.646656 -326.638962 -326.638018 -326.678082 30.147 -1652.189781 -1662.471516 -1671.955060 -1538.415497 12031 gdb_12032 CC1(CC2NC12)C#N 3.77153 1.746140 1.538420 3.5958 68.59 -0.2510 0.0339 0.2849 866.8676 0.131118 -342.755254 -342.747930 -342.746985 -342.786503 27.987 -1571.731832 -1581.356565 -1590.246485 -1464.223853 12032 gdb_12033 CC1(CC2OC12)C#C 3.80390 1.736120 1.532740 1.2780 69.99 -0.2529 0.0448 0.2977 873.3228 0.128451 -346.530745 -346.523128 -346.522184 -346.562174 29.408 -1591.725524 -1601.167025 -1610.057572 -1484.690687 12033 gdb_12034 CC1(CC2OC12)C#N 3.81621 1.753860 1.546470 2.5511 64.71 -0.2779 0.0244 0.3024 847.9982 0.118242 -362.638281 -362.631029 -362.630085 -362.669531 27.275 -1510.601161 -1519.382522 -1527.680073 -1409.831373 12034 gdb_12035 CC1(CN2CC12)C#N 3.80408 1.752110 1.522530 4.2687 68.24 -0.2551 0.0277 0.2828 870.5603 0.130954 -342.750298 -342.742965 -342.742021 -342.781579 27.796 -1568.621898 -1578.240983 -1587.131531 -1461.133999 12035 gdb_12036 CC1(NC2CC12)C#N 3.75560 1.793650 1.554440 3.0820 68.64 -0.2368 0.0195 0.2563 861.6485 0.130856 -342.749946 -342.742583 -342.741639 -342.781196 28.246 -1568.401015 -1578.001275 -1586.891822 -1460.893663 12036 gdb_12037 CC1(OC2CC12)C#C 3.88724 1.783610 1.555890 1.6527 70.18 -0.2409 0.0288 0.2697 867.7041 0.128262 -346.523989 -346.516391 -346.515447 -346.555345 29.512 -1587.486073 -1596.939496 -1605.830044 -1480.405428 12037 gdb_12038 CC1(OC2CC12)C#N 3.88660 1.807080 1.571290 4.1306 64.85 -0.2640 0.0088 0.2729 842.3993 0.117944 -362.630264 -362.623008 -362.622064 -362.661459 27.460 -1505.570421 -1514.349272 -1522.646823 -1404.766120 12038 gdb_12039 NC1(CC2CC12)C#N 3.85499 1.721940 1.540620 2.9298 68.75 -0.2657 0.0283 0.2940 867.6635 0.131675 -342.761235 -342.753870 -342.752926 -342.792545 28.267 -1575.484964 -1585.083969 -1593.974516 -1468.015262 12039 gdb_12040 NC1(CC2NC12)C#N 3.91824 1.746260 1.558060 4.2654 65.12 -0.2468 0.0220 0.2688 842.3476 0.120264 -358.799296 -358.792173 -358.791229 -358.830349 27.427 -1450.764412 -1459.626095 -1467.923646 -1349.510815 12040 gdb_12041 NC1(CC2OC12)C#N 3.96158 1.754470 1.565800 2.8262 61.31 -0.2572 0.0131 0.2703 823.9090 0.107353 -378.681403 -378.674344 -378.673399 -378.712465 26.743 -1389.056432 -1397.069722 -1404.773650 -1294.546047 12041 gdb_12042 NC1(CN2CC12)C#N 3.97845 1.737620 1.537250 3.3107 65.23 -0.2520 0.0159 0.2679 848.1231 0.119967 -358.795299 -358.788053 -358.787109 -358.826552 27.356 -1448.256259 -1457.040757 -1465.338309 -1347.128164 12042 gdb_12043 OC1(CC2CC12)C#C 3.96481 1.709540 1.531210 1.1470 70.44 -0.2520 0.0339 0.2860 875.0489 0.129024 -346.533467 -346.525863 -346.524919 -346.564885 29.672 -1593.433604 -1602.883262 -1611.773809 -1486.391863 12043 gdb_12044 OC1(CC2CC12)C#N 3.95608 1.730230 1.547130 3.2632 65.11 -0.2799 0.0139 0.2938 849.3960 0.118801 -362.640116 -362.632902 -362.631958 -362.671326 27.532 -1511.752640 -1520.557846 -1528.855397 -1410.957752 12044 gdb_12045 OC1(CC2NC12)C#C 3.96673 1.734750 1.543450 2.2315 66.98 -0.2337 0.0299 0.2636 853.0498 0.117401 -362.568125 -362.560604 -362.559660 -362.599509 28.990 -1466.577639 -1475.190200 -1483.487752 -1365.891938 12045 gdb_12046 OC1(CC2NC12)C#N 4.07794 1.746730 1.568470 5.1273 61.40 -0.2653 0.0145 0.2797 822.9829 0.107663 -378.679557 -378.672708 -378.671764 -378.710420 26.330 -1387.898051 -1396.043118 -1403.747673 -1293.262791 12046 gdb_12047 OC1(CC2OC12)C#C 4.00495 1.745070 1.553680 2.8701 63.06 -0.2514 0.0212 0.2726 833.7265 0.104564 -382.451861 -382.444417 -382.443472 -382.483251 28.250 -1405.891871 -1413.664198 -1421.368126 -1311.947499 12047 gdb_12048 OC1(CC2OC12)C#N 3.99853 1.766770 1.570060 2.2029 57.90 -0.2778 0.0001 0.2779 808.4068 0.094226 -398.556971 -398.549907 -398.548962 -398.588140 26.182 -1323.245171 -1330.366771 -1337.477703 -1235.539493 12048 gdb_12049 OC1(CN2CC12)C#C 4.06470 1.722160 1.535780 1.8295 66.81 -0.2436 0.0216 0.2652 854.7735 0.117493 -362.569342 -362.561913 -362.560969 -362.600637 28.634 -1467.341318 -1476.011610 -1484.309161 -1366.599768 12049 gdb_12050 OC1(CN2CC12)C#N 4.09108 1.745060 1.544260 3.1053 61.70 -0.2602 0.0008 0.2610 829.7650 0.107033 -378.673937 -378.666836 -378.665892 -378.705083 26.654 -1384.371450 -1392.358385 -1400.062940 -1289.913775 12050 gdb_12051 CC1(CC2CC12)C=O 3.37867 1.840070 1.527520 2.4068 71.84 -0.2493 -0.0211 0.2281 896.0922 0.152874 -347.786636 -347.778889 -347.777945 -347.818528 29.529 -1751.956810 -1763.093840 -1773.170379 -1631.841547 12051 gdb_12052 CC1(CC2CN12)C=O 3.57649 1.843010 1.568020 2.7527 68.09 -0.2437 -0.0247 0.2190 866.9394 0.141140 -363.825030 -363.817390 -363.816446 -363.856889 28.758 -1627.445219 -1637.760212 -1647.243755 -1513.686622 12052 gdb_12053 CC1(CC2NC12)C=O 3.45441 1.849080 1.537700 2.0808 68.48 -0.2392 -0.0252 0.2141 873.2631 0.141450 -363.825639 -363.818033 -363.817089 -363.857435 28.759 -1627.827372 -1638.163700 -1647.647244 -1514.029242 12053 gdb_12054 CC1(CC2OC12)C=O 3.47219 1.866450 1.547180 0.9217 64.50 -0.2560 -0.0332 0.2228 853.5500 0.128603 -383.709027 -383.701493 -383.700549 -383.740822 28.070 -1566.923231 -1576.416187 -1585.306735 -1459.862038 12054 gdb_12055 CC1(CN2CC12)C=O 3.49589 1.844080 1.525210 3.4592 68.04 -0.2417 -0.0296 0.2121 877.7258 0.141235 -363.821461 -363.813816 -363.812872 -363.853410 28.603 -1625.205639 -1635.517495 -1645.001038 -1511.503519 12055 gdb_12056 CC1(OC2CC12)C=O 4.13691 1.666350 1.531720 2.6912 64.65 -0.2406 -0.0323 0.2082 871.2664 0.128279 -383.705349 -383.697718 -383.696773 -383.737406 28.358 -1564.615253 -1574.047341 -1582.937261 -1457.718467 12056 gdb_12057 OC1(CC2CC12)C=O 4.41481 1.606470 1.493310 2.5079 65.31 -0.2662 -0.0359 0.2303 878.1480 0.129782 -383.719582 -383.712352 -383.711408 -383.750969 27.789 -1573.546588 -1583.230307 -1592.120855 -1466.229372 12057 gdb_12058 OC1(CC2NC12)C=O 3.61533 1.892840 1.579690 2.9504 61.15 -0.2507 -0.0314 0.2193 823.7364 0.118164 -399.755561 -399.748412 -399.747468 -399.786933 27.141 -1447.519563 -1456.364930 -1464.662482 -1346.570308 12058 gdb_12059 OC1(CC2OC12)C=O 4.55055 1.618860 1.503790 2.9867 58.30 -0.2579 -0.0471 0.2108 839.5593 0.105343 -419.636223 -419.629225 -419.628281 -419.667422 26.350 -1384.904833 -1392.956401 -1400.660956 -1290.584583 12059 gdb_12060 OC1(CN2CC12)C=O 4.59329 1.612990 1.490940 0.8581 61.78 -0.2563 -0.0449 0.2115 858.5176 0.118227 -399.755077 -399.748021 -399.747077 -399.786312 26.787 -1447.215849 -1456.119574 -1464.417126 -1346.180625 12060 gdb_12061 CC1(CO)CC2CC12 3.87654 1.559700 1.412820 1.5284 74.36 -0.2507 0.0747 0.3255 971.8108 0.176603 -348.971849 -348.963545 -348.962601 -349.003988 32.138 -1867.837014 -1880.401627 -1891.664159 -1734.505785 12061 gdb_12062 CC1(CO)CC2CN12 3.93682 1.617500 1.462760 0.6568 70.71 -0.2296 0.0716 0.3011 934.1636 0.164997 -365.012368 -365.004212 -365.003268 -365.044378 31.306 -1744.658880 -1756.427184 -1767.096719 -1617.624076 12062 gdb_12063 CC1(CO)CC2NC12 3.93902 1.572200 1.423630 2.8064 71.13 -0.2255 0.0736 0.2990 947.9184 0.165207 -365.010551 -365.002383 -365.001439 -365.042610 31.361 -1743.518696 -1755.279470 -1765.949005 -1616.514640 12063 gdb_12064 CC1(CO)CC2OC12 3.98001 1.576770 1.429070 2.7965 67.06 -0.2505 0.0683 0.3187 928.5681 0.152356 -384.894491 -384.886399 -384.885455 -384.926557 30.647 -1682.960940 -1693.880852 -1703.957391 -1562.698840 12064 gdb_12065 CC1(CO)CN2CC12 3.96235 1.577170 1.420770 1.7939 70.57 -0.2292 0.0685 0.2977 949.2700 0.165151 -365.008823 -365.000657 -364.999713 -365.040913 31.143 -1742.434361 -1754.196389 -1764.865925 -1615.449757 12065 gdb_12066 CC1(CO)OC2CC12 3.96717 1.672640 1.498970 2.3566 66.98 -0.2392 0.0751 0.3143 905.9520 0.152905 -384.896855 -384.889057 -384.888113 -384.928529 30.279 -1684.444372 -1695.548771 -1705.625310 -1563.936288 12066 gdb_12067 CCC1(C)CC2CC12 3.36858 1.599350 1.434540 0.2004 81.26 -0.2483 0.0875 0.3358 1018.4693 0.200245 -313.049048 -313.040629 -313.039685 -313.081278 33.298 -2052.613314 -2066.883497 -2079.332020 -1906.224250 12067 gdb_12068 CCC1(C)CC2NC12 3.35795 1.636610 1.457190 1.5581 78.04 -0.2243 0.0881 0.3124 991.4783 0.188704 -329.088826 -329.080495 -329.079551 -329.121024 32.607 -1928.970196 -1942.406419 -1954.261946 -1788.938425 12068 gdb_12069 CCC1(C)CC2OC12 3.37023 1.652420 1.467780 1.7589 73.91 -0.2488 0.0838 0.3327 970.7398 0.175852 -348.973161 -348.964892 -348.963947 -349.005374 31.910 -1868.660306 -1881.246882 -1892.508786 -1735.375512 12069 gdb_12070 CCC1(C)CN2CC12 3.46697 1.607670 1.434090 1.6966 77.37 -0.2280 0.0803 0.3083 997.5730 0.188709 -329.086108 -329.077803 -329.076859 -329.118364 32.336 -1927.264627 -1940.717165 -1952.572692 -1787.269251 12070 gdb_12071 CCC1(C)OC2CC12 3.43500 1.717440 1.511860 1.5178 74.23 -0.2309 0.0864 0.3174 955.3221 0.175809 -348.972200 -348.963937 -348.962992 -349.004421 32.055 -1868.057270 -1880.647611 -1891.909515 -1734.777496 12071 gdb_12072 CCC1(O)CC2CC12 3.59557 1.593570 1.456600 1.1713 74.21 -0.2420 0.0708 0.3128 976.6356 0.176320 -348.977244 -348.968979 -348.968035 -349.009421 32.296 -1871.222425 -1883.811511 -1895.074042 -1737.915041 12072 gdb_12073 CCC1(O)CC2NC12 3.56344 1.634420 1.481770 0.6560 70.92 -0.2276 0.0677 0.2953 948.9501 0.164902 -365.016437 -365.008280 -365.007335 -365.048535 31.570 -1747.212214 -1758.979891 -1769.648799 -1620.232631 12073 gdb_12074 CCC1(O)CC2OC12 3.57462 1.650610 1.493330 1.8153 66.86 -0.2533 0.0611 0.3144 928.1532 0.152050 -384.899965 -384.891882 -384.890937 -384.932053 30.854 -1686.395925 -1697.321484 -1707.397396 -1566.147630 12074 gdb_12075 CCC1(O)CN2CC12 3.70964 1.600100 1.456030 2.5326 70.39 -0.2279 0.0620 0.2899 956.1850 0.164746 -365.012927 -365.004787 -365.003843 -365.045059 31.352 -1745.009658 -1756.788002 -1767.457537 -1618.051409 12075 gdb_12076 COC1(C)CC2CC12 3.43093 1.748290 1.545080 1.1017 74.67 -0.2400 0.0889 0.3288 940.0966 0.176059 -348.969067 -348.960814 -348.959870 -349.001215 31.835 -1866.091284 -1878.687900 -1889.950431 -1732.765702 12076 gdb_12077 COC1(C)CC2NC12 3.50043 1.744340 1.548580 2.0772 71.40 -0.2267 0.0868 0.3135 922.6785 0.164501 -365.003682 -364.995532 -364.994588 -365.035809 31.114 -1739.208337 -1750.980406 -1761.649941 -1612.246951 12077 gdb_12078 COC1(C)CC2OC12 3.52683 1.758180 1.559150 2.7186 67.33 -0.2484 0.0823 0.3308 902.7842 0.151676 -384.887522 -384.879441 -384.878497 -384.919657 30.400 -1678.587830 -1689.514644 -1699.591184 -1558.369028 12078 gdb_12079 COC1(C)CN2CC12 3.54138 1.753870 1.540780 1.6455 70.91 -0.2296 0.0782 0.3078 920.4676 0.164557 -365.005163 -364.997048 -364.996104 -365.037262 30.857 -1740.137678 -1751.931709 -1762.601245 -1613.158722 12079 gdb_12080 OCC1(O)CC2CC12 3.81598 1.604200 1.480940 2.0738 67.28 -0.2389 0.0616 0.3004 921.1594 0.153504 -384.901002 -384.893188 -384.892244 -384.932712 30.542 -1687.046651 -1698.141010 -1708.217550 -1566.561158 12080 gdb_12081 OCC1(O)CC2NC12 3.81374 1.640360 1.504660 1.0863 63.89 -0.2289 0.0617 0.2905 893.9988 0.141994 -400.940146 -400.932409 -400.931464 -400.971859 29.861 -1563.005692 -1573.259189 -1582.742105 -1448.899456 12081 gdb_12082 OCC1(O)CC2OC12 3.83256 1.654990 1.516600 1.5137 59.92 -0.2523 0.0551 0.3073 873.3742 0.129080 -420.823432 -420.815761 -420.814817 -420.855169 29.158 -1502.037545 -1511.443905 -1520.334453 -1394.683933 12082 gdb_12083 OCC1(O)CN2CC12 3.96600 1.605010 1.476240 3.7613 63.52 -0.2268 0.0535 0.2803 902.0448 0.141843 -400.936423 -400.928730 -400.927786 -400.968119 29.616 -1560.669476 -1570.950584 -1580.434127 -1446.552572 12083 gdb_12084 CC1(CC1)C1CC1O 3.22286 1.730600 1.340970 1.5232 74.93 -0.2432 0.0733 0.3165 992.2598 0.176257 -348.971679 -348.963146 -348.962202 -349.004379 32.979 -1867.730338 -1880.151251 -1891.413782 -1734.751141 12084 gdb_12085 CC1(CO1)C1CC1O 3.19536 1.742810 1.604370 2.7387 67.13 -0.2316 0.0824 0.3141 903.7101 0.152440 -384.903338 -384.895239 -384.894295 -384.935606 31.065 -1688.512512 -1699.428031 -1709.504571 -1568.377169 12085 gdb_12086 CC1CC1C1(C)CC1 3.15348 1.501390 1.420940 0.0501 81.67 -0.2413 0.0854 0.3267 1049.1345 0.199635 -313.046831 -313.037954 -313.037010 -313.079953 34.343 -2051.222127 -2065.204910 -2077.653434 -1905.392800 12086 gdb_12087 CC1CC1C1(C)CO1 3.27864 1.474110 1.416830 1.8800 74.42 -0.2519 0.0814 0.3333 1018.9263 0.175345 -348.974303 -348.965548 -348.964604 -349.007801 32.840 -1869.376921 -1881.658528 -1892.921059 -1736.898476 12087 gdb_12088 CC1CC1C1(O)CC1 3.55426 1.484400 1.362520 1.3621 75.49 -0.2415 0.0726 0.3141 1024.9924 0.176057 -348.974635 -348.966048 -348.965104 -349.007647 33.088 -1869.585254 -1881.972282 -1893.234814 -1736.801840 12088 gdb_12089 CC1CN1C1(C)CC1 3.24664 1.552220 1.509140 1.1924 79.18 -0.2111 0.0901 0.3012 1003.1516 0.187451 -329.082093 -329.073308 -329.072364 -329.115371 33.643 -1924.745178 -1937.896512 -1949.752039 -1785.391117 12089 gdb_12090 CC1NC1C1(C)CN1 3.18504 1.632620 1.352020 2.3039 74.93 -0.2364 0.0674 0.3039 1009.6631 0.177163 -345.133654 -345.125059 -345.124115 -345.166994 32.521 -1808.495998 -1820.877378 -1832.139910 -1675.558217 12090 gdb_12091 CC1NC1C1(C)CO1 3.22123 1.601140 1.539160 2.7042 71.58 -0.2449 0.0720 0.3169 963.7855 0.164408 -365.020831 -365.012349 -365.011404 -365.053588 31.767 -1749.969489 -1761.533225 -1772.202133 -1623.403434 12091 gdb_12092 CC1NC1C1(O)CC1 3.64791 1.508830 1.426390 2.5515 72.19 -0.2270 0.0666 0.2936 985.6611 0.165134 -365.023825 -365.015646 -365.014702 -365.056097 31.799 -1751.848251 -1763.602122 -1774.271657 -1624.977854 12092 gdb_12093 CC1OC1C1(C)CC1 3.21605 1.608240 1.418060 1.6192 74.51 -0.2525 0.0895 0.3420 998.4647 0.175376 -348.975939 -348.967219 -348.966274 -349.009429 32.779 -1870.403526 -1882.707095 -1893.968999 -1737.920061 12093 gdb_12094 CC1OC1C1(C)CN1 3.24221 1.634290 1.399380 2.1983 71.03 -0.2445 0.0740 0.3185 980.0968 0.164086 -365.017538 -365.008941 -365.007997 -365.051043 31.894 -1747.903102 -1759.394674 -1770.064210 -1621.806423 12094 gdb_12095 CC1OC1C1(C)CO1 3.39764 1.536860 1.442530 2.4389 67.23 -0.2639 0.0772 0.3411 967.0218 0.151172 -384.902050 -384.893497 -384.892553 -384.935432 31.252 -1687.704281 -1698.334911 -1708.411450 -1568.267983 12095 gdb_12096 CC1OC1C1(O)CC1 3.77150 1.509650 1.417740 1.4928 68.49 -0.2404 0.0865 0.3269 971.2863 0.152128 -384.906258 -384.898058 -384.897114 -384.938646 31.302 -1690.344839 -1701.196979 -1711.273519 -1570.284797 12096 gdb_12097 CN1CC1C1(C)CC1 3.28666 1.537740 1.466640 1.3034 78.64 -0.2176 0.0860 0.3036 1008.6147 0.187985 -329.078862 -329.070160 -329.069216 -329.111731 33.315 -1922.717696 -1935.921113 -1947.776641 -1783.106984 12097 gdb_12098 CN1CC1C1(C)CN1 3.33854 1.534990 1.469960 0.8402 75.08 -0.2240 0.0780 0.3020 988.1665 0.176510 -345.120965 -345.112300 -345.111356 -345.154151 32.497 -1800.533537 -1812.870991 -1824.133522 -1667.499118 12098 gdb_12099 CN1CC1C1(C)CO1 3.26181 1.732810 1.524260 1.5753 71.35 -0.2223 0.0893 0.3116 936.4523 0.164039 -365.009487 -365.001077 -365.000133 -365.041937 31.620 -1742.851027 -1754.459943 -1765.129479 -1616.092326 12099 gdb_12100 CN1CC1C1(O)CC1 3.34231 1.684550 1.469640 2.5138 71.37 -0.2198 0.0678 0.2876 948.1477 0.163615 -365.002918 -364.994177 -364.993233 -365.036029 32.554 -1738.728920 -1750.130131 -1760.799667 -1612.385003 12100 gdb_12101 OC1CC1C1(O)CC1 3.69369 1.554790 1.417240 2.8067 68.21 -0.2200 0.0545 0.2745 954.7161 0.152317 -384.897922 -384.889678 -384.888734 -384.930402 31.779 -1685.113924 -1695.938454 -1706.014993 -1565.111612 12101 gdb_12102 CC1(CC1)OC2CC2 4.32812 1.334410 1.179920 1.0337 75.66 -0.2370 0.0928 0.3298 1099.5676 0.175351 -348.968173 -348.959687 -348.958743 -349.001171 32.484 -1865.530291 -1877.980697 -1889.243229 -1732.738092 12102 gdb_12103 CC1(CC1)CC2CC2 3.92267 1.213480 1.135690 0.1859 81.82 -0.2611 0.0862 0.3473 1183.8962 0.200039 -313.048745 -313.039984 -313.039040 -313.082227 33.654 -2052.423179 -2066.478753 -2078.927277 -1906.819756 12103 gdb_12104 CC1(CC2CC2)CO1 4.39830 1.227350 1.096600 1.6522 74.94 -0.2569 0.0879 0.3448 1150.5891 0.175916 -348.976077 -348.967502 -348.966557 -349.009523 32.069 -1870.490122 -1882.884680 -1894.146584 -1737.979047 12104 gdb_12105 CC1(CC1)CC1OC1 4.46301 1.231510 1.111760 1.6024 75.26 -0.2582 0.0877 0.3460 1138.3032 0.176148 -348.973025 -348.964553 -348.963609 -349.006138 31.874 -1868.574965 -1881.034156 -1892.296688 -1735.854929 12105 gdb_12106 CC1(CC2CO2)CO1 4.52140 1.223880 1.095290 2.3871 67.50 -0.2628 0.0790 0.3418 1108.7717 0.151935 -384.898236 -384.889889 -384.888945 -384.931606 30.340 -1685.310961 -1696.070858 -1706.147398 -1565.867133 12106 gdb_12107 CC1(CC1)CN2CC2 4.03362 1.281800 1.191590 0.9362 79.20 -0.2305 0.0836 0.3141 1125.0218 0.188284 -329.083955 -329.075385 -329.074441 -329.117045 32.577 -1925.913600 -1939.199848 -1951.055375 -1786.441567 12107 gdb_12108 CC1(CN2CC2)CN1 4.13284 1.281160 1.190040 0.8352 75.47 -0.2327 0.0822 0.3150 1105.2481 0.177042 -345.126415 -345.117968 -345.117024 -345.159506 31.681 -1803.953461 -1816.427712 -1827.690244 -1670.859429 12108 gdb_12109 CC1(CN2CC2)CO1 4.19562 1.275100 1.184460 1.8452 71.66 -0.2391 0.0786 0.3178 1091.0039 0.164113 -365.009675 -365.001258 -365.000313 -365.042908 31.027 -1742.968998 -1754.573522 -1765.242430 -1616.701637 12109 gdb_12110 C1CC1CC2(CC2)O 4.17390 1.213120 1.156900 1.3516 74.61 -0.2507 0.0754 0.3262 1135.4619 0.176318 -348.974235 -348.965753 -348.964809 -349.007453 32.515 -1869.334251 -1881.787167 -1893.049698 -1736.680103 12110 gdb_12111 OC1(CC1)CC1OC1 4.67625 1.314560 1.215120 2.8664 68.18 -0.2372 0.0793 0.3165 1043.4510 0.152796 -384.900175 -384.892183 -384.891238 -384.932668 30.426 -1686.527701 -1697.510364 -1707.586276 -1566.533548 12111 gdb_12112 C1CC1(CN2CC2)O 4.35621 1.285690 1.208390 2.4724 72.29 -0.2348 0.0798 0.3146 1077.1180 0.164844 -365.011379 -365.003240 -365.002296 -365.044040 31.143 -1744.038274 -1755.817245 -1766.486781 -1617.411978 12112 gdb_12113 CC1(CC1)C2(CC2)C 2.96992 1.858240 1.444130 0.0512 81.30 -0.2400 0.0864 0.3265 990.8872 0.199805 -313.046998 -313.038445 -313.037501 -313.079351 34.398 -2051.326921 -2065.513017 -2077.961541 -1905.015040 12113 gdb_12114 CC1(CC1)C1(C)CO1 2.91938 1.872940 1.595690 1.7451 74.08 -0.2611 0.0916 0.3526 933.1193 0.175349 -348.980920 -348.972313 -348.971369 -349.013518 33.017 -1873.529148 -1885.903626 -1897.166157 -1740.485945 12114 gdb_12115 CC1(CC1)C2(CC2)O 3.08079 1.893560 1.466320 1.3061 74.59 -0.2417 0.0745 0.3162 945.3304 0.175867 -348.975963 -348.967555 -348.966611 -349.008411 33.365 -1870.418586 -1882.917938 -1894.180470 -1737.281257 12115 gdb_12116 CC1(CN1)C1(C)CN1 2.95884 1.783010 1.621700 2.9750 74.26 -0.2371 0.0720 0.3091 935.7448 0.176918 -345.135320 -345.126746 -345.125802 -345.168223 32.802 -1809.541428 -1821.935986 -1833.198518 -1676.329425 12116 gdb_12117 CC1(CN1)C1(C)CO1 2.99350 1.814630 1.634570 2.3388 70.67 -0.2395 0.0765 0.3160 915.6692 0.164082 -365.021552 -365.013057 -365.012112 -365.054182 32.127 -1750.421923 -1761.977501 -1772.646409 -1623.776174 12117 gdb_12118 CC1(CN1)C1(O)CC1 2.98851 1.877670 1.589890 2.2261 70.79 -0.2384 0.0687 0.3070 911.2664 0.164357 -365.021028 -365.012584 -365.011640 -365.053406 32.655 -1750.093108 -1761.680689 -1772.350225 -1623.289227 12118 gdb_12119 CC1(CO1)C1(C)CO1 3.13915 1.966560 1.469210 0.0010 67.07 -0.2598 0.0790 0.3387 906.5489 0.151443 -384.902586 -384.894262 -384.893318 -384.935329 31.358 -1688.040626 -1698.814955 -1708.891495 -1568.203349 12119 gdb_12120 CC1(CO1)C1(O)CC1 3.01228 1.905230 1.602420 1.5307 67.02 -0.2549 0.0687 0.3236 891.1308 0.151374 -384.904672 -384.896246 -384.895302 -384.937141 32.050 -1689.349609 -1700.059933 -1710.136473 -1569.340396 12120 gdb_12121 C1CC1(C2(CC2)O)O 3.18421 1.923050 1.497330 0.0006 67.73 -0.2437 0.0708 0.3145 899.2537 0.151901 -384.902919 -384.894704 -384.893760 -384.934996 32.389 -1688.249586 -1699.092314 -1709.168854 -1567.994389 12121 gdb_12122 CC12CC1C1(C)CC21 3.62611 1.692910 1.654650 0.3743 78.95 -0.1995 0.0935 0.2929 932.8729 0.176346 -311.809874 -311.802020 -311.801076 -311.841243 31.564 -1902.872097 -1915.719716 -1926.982248 -1769.313709 12122 gdb_12123 CC12CC1C1(C)CN21 3.63539 1.783590 1.736300 1.3598 75.44 -0.2122 0.0819 0.2941 891.4777 0.164549 -327.853165 -327.845418 -327.844474 -327.884479 30.805 -1781.433418 -1793.459000 -1804.128536 -1654.217890 12123 gdb_12124 CC12CC1C1(C)NC21 3.82196 1.685640 1.657840 1.7647 75.64 -0.1985 0.0853 0.2838 913.9231 0.164824 -327.852114 -327.844398 -327.843454 -327.883382 30.793 -1780.773906 -1792.818941 -1803.488476 -1653.529513 12124 gdb_12125 CC12CC1C1(C)OC21 3.96624 1.684000 1.657700 1.9328 71.59 -0.2210 0.0729 0.2940 898.1747 0.152031 -347.739567 -347.731892 -347.730948 -347.770868 30.160 -1722.420589 -1733.602799 -1743.679339 -1601.934468 12125 gdb_12126 CC12CC1C1(O)CC21 3.73026 1.707520 1.674900 1.0064 71.55 -0.2049 0.0815 0.2864 884.9915 0.152633 -347.731288 -347.723728 -347.722783 -347.762368 30.446 -1717.225442 -1728.479816 -1738.555728 -1596.600642 12126 gdb_12127 CC12NC1C1(C)NC21 3.98630 1.668610 1.665080 3.0301 72.46 -0.1938 0.0788 0.2726 898.1990 0.153008 -343.883619 -343.876001 -343.875057 -343.914836 30.127 -1651.939405 -1663.156756 -1673.233296 -1531.040384 12127 gdb_12128 CC12NC1C1(C)OC21 4.15062 1.673230 1.656370 3.4228 68.40 -0.2136 0.0658 0.2794 882.9623 0.140273 -363.770984 -363.763418 -363.762473 -363.802225 29.457 -1593.530868 -1603.892296 -1613.375212 -1479.384470 12128 gdb_12129 CC12NC1C1(O)CC21 3.93850 1.696260 1.678630 1.0721 68.17 -0.2040 0.0756 0.2797 866.1701 0.141098 -363.773232 -363.765820 -363.764876 -363.804200 29.672 -1594.941508 -1605.399573 -1614.883116 -1480.623801 12129 gdb_12130 CC12OC1C1(C)OC21 4.32563 1.676220 1.649460 3.3599 64.46 -0.2432 0.0527 0.2959 867.9352 0.127477 -383.656991 -383.649461 -383.648517 -383.688288 28.799 -1534.270173 -1543.765639 -1552.656186 -1426.896480 12130 gdb_12131 CC12OC1C1(O)CC21 4.08346 1.696310 1.679610 0.7599 64.15 -0.2271 0.0661 0.2932 849.9375 0.128438 -383.659917 -383.652591 -383.651647 -383.690850 28.968 -1536.106264 -1545.729742 -1554.620290 -1428.504158 12131 gdb_12132 OC12CC1C1(O)CC21 3.84749 1.718490 1.695780 2.0653 64.14 -0.2107 0.0785 0.2892 837.5330 0.128902 -383.652291 -383.645038 -383.644094 -383.683063 29.318 -1531.320880 -1540.990167 -1549.880714 -1423.617746 12132 gdb_12133 CC12CC1C1(CC1)C2 4.53766 1.527700 1.391420 0.3718 80.03 -0.2356 0.0968 0.3323 989.9384 0.177064 -311.831667 -311.823982 -311.823037 -311.863109 30.784 -1916.547400 -1929.501069 -1940.762973 -1783.034821 12133 gdb_12134 CC12CC1C1(CC1)O2 4.53618 1.659240 1.475540 1.5137 72.88 -0.2221 0.0825 0.3046 922.6240 0.152594 -347.751651 -347.744182 -347.743238 -347.782893 29.578 -1730.003407 -1741.314885 -1751.391424 -1609.480264 12134 gdb_12135 CC12CC1C1(CO1)C2 4.74187 1.543930 1.408560 2.1493 72.51 -0.2544 0.0850 0.3394 945.2799 0.153220 -347.758669 -347.751267 -347.750323 -347.789963 29.061 -1734.407266 -1745.760786 -1755.837325 -1613.916752 12135 gdb_12136 CC12CC3(CC3)C1N2 4.74814 1.523350 1.397280 1.4220 76.31 -0.2399 0.0920 0.3319 970.1523 0.165838 -327.876133 -327.868585 -327.867641 -327.907507 29.893 -1795.846044 -1807.996501 -1818.666037 -1668.668168 12136 gdb_12137 CC12CC3(CC3)C1O2 4.92247 1.518960 1.401680 1.8305 72.71 -0.2416 0.0898 0.3314 956.2622 0.152748 -347.756443 -347.748919 -347.747975 -347.787848 29.437 -1733.010431 -1744.287395 -1754.363934 -1612.589571 12137 gdb_12138 CC12CC3(CN3)C1N2 4.87865 1.533850 1.408390 2.5863 72.49 -0.2361 0.0769 0.3130 944.9741 0.154634 -343.917657 -343.910269 -343.909325 -343.948951 28.954 -1673.298557 -1684.660235 -1694.736774 -1552.447853 12138 gdb_12139 CC12CC3(CN3)C1O2 5.04337 1.529090 1.411680 3.0196 68.87 -0.2382 0.0775 0.3158 931.7148 0.141604 -363.796919 -363.789581 -363.788637 -363.828189 28.459 -1609.805314 -1620.309814 -1629.793358 -1495.677114 12139 gdb_12140 CC12CC3(CO3)C1N2 4.98235 1.540950 1.415380 2.2841 68.84 -0.2512 0.0826 0.3338 925.1973 0.141924 -363.801673 -363.794407 -363.793463 -363.832899 28.183 -1612.788491 -1623.338173 -1632.821716 -1498.632682 12140 gdb_12141 CC12CC3(CO3)C1O2 5.15016 1.535350 1.418760 3.3815 65.21 -0.2470 0.0760 0.3230 912.1671 0.128853 -383.679946 -383.672730 -383.671786 -383.711140 27.686 -1548.674642 -1558.367146 -1567.257693 -1441.236316 12141 gdb_12142 OC12CC1C1(CC1)C2 4.68931 1.541590 1.405500 1.1636 72.50 -0.2405 0.0825 0.3230 938.2465 0.153424 -347.753732 -347.746332 -347.745388 -347.784892 29.650 -1731.309254 -1742.664029 -1752.740569 -1610.734654 12142 gdb_12143 OC12CC1C1(CN1)C2 4.80529 1.554490 1.417660 1.2143 68.86 -0.2334 0.0760 0.3094 912.3236 0.142330 -363.796453 -363.789231 -363.788286 -363.827498 28.689 -1609.512894 -1620.090186 -1629.573102 -1495.243505 12143 gdb_12144 OC12CC1C1(CO1)C2 4.91328 1.558860 1.422880 1.5011 65.05 -0.2540 0.0746 0.3287 893.8161 0.129536 -383.679817 -383.672690 -383.671746 -383.710845 27.938 -1548.593693 -1558.342045 -1567.232593 -1441.051201 12144 gdb_12145 C1CC12CC3(C2)CC3 5.48665 1.275670 1.260620 0.0002 80.09 -0.2540 0.0866 0.3406 1066.2397 0.177152 -311.829618 -311.821936 -311.820991 -311.863009 30.317 -1915.261634 -1928.217185 -1939.479089 -1782.972070 12145 gdb_12146 C1CC12CC3(O2)CC3 5.71476 1.360450 1.348870 1.4750 73.02 -0.2140 0.0780 0.2921 993.5674 0.152916 -347.753665 -347.746313 -347.745369 -347.785318 29.068 -1731.267211 -1742.652106 -1752.728646 -1611.001973 12146 gdb_12147 C1CC12CC3(C2)CO3 5.70819 1.292700 1.277940 1.7668 72.55 -0.2579 0.0708 0.3287 1016.4587 0.153314 -347.755556 -347.748241 -347.747297 -347.787275 28.657 -1732.453830 -1743.861944 -1753.938483 -1612.230008 12147 gdb_12148 C1NC11CC2(CO2)C1 5.91215 1.298310 1.278290 1.4782 68.95 -0.2440 0.0623 0.3063 993.7982 0.141952 -363.796845 -363.789645 -363.788701 -363.828744 27.813 -1609.758878 -1620.349975 -1629.833518 -1496.025382 12148 gdb_12149 C1OC11CC2(CO2)C1 6.13343 1.294790 1.268270 0.0066 65.24 -0.2596 0.0520 0.3116 979.9134 0.128925 -383.680143 -383.672949 -383.672005 -383.714719 27.176 -1548.798261 -1558.504570 -1567.395118 -1443.482171 12149 gdb_12150 CC1C(CC1=O)C#C 3.71784 1.450570 1.126430 2.0610 71.92 -0.2428 -0.0235 0.2193 1040.8755 0.127837 -346.583868 -346.575530 -346.574585 -346.616809 30.471 -1625.060685 -1634.049751 -1642.939671 -1518.974641 12150 gdb_12151 CC1C(CC1=O)C#N 3.70281 1.462650 1.134360 2.0891 66.70 -0.2622 -0.0405 0.2217 1013.2690 0.117663 -362.690879 -362.682934 -362.681990 -362.723611 28.312 -1543.606879 -1551.953376 -1560.250928 -1443.767060 12151 gdb_12152 CC1C(NC1=O)C#C 3.55743 1.514190 1.192960 3.2220 68.63 -0.2488 0.0222 0.2710 1000.5986 0.117296 -362.652290 -362.644086 -362.643142 -362.685156 29.653 -1519.391934 -1527.575907 -1535.873458 -1419.636201 12152 gdb_12153 CC1C(OC1=N)C#C 3.57572 1.552580 1.206980 2.3874 69.61 -0.2670 0.0085 0.2756 994.5171 0.117364 -362.628765 -362.620811 -362.619867 -362.661197 29.059 -1504.629785 -1512.970635 -1521.268186 -1404.601713 12153 gdb_12154 CC1C(OC1=N)C#N 3.56943 1.567000 1.215630 3.0243 64.27 -0.2899 -0.0136 0.2763 967.6324 0.106938 -378.731942 -378.724342 -378.723397 -378.764178 27.069 -1420.770110 -1428.443917 -1436.147845 -1326.996420 12154 gdb_12155 CC1C(OC1=O)C#C 3.58019 1.560470 1.212170 3.9656 64.37 -0.2725 0.0029 0.2753 974.4126 0.105416 -382.532819 -382.525034 -382.524089 -382.565140 27.994 -1456.693745 -1464.252091 -1471.956019 -1363.333584 12155 gdb_12156 CC1C(OC1=O)C#N 3.57710 1.574170 1.219560 3.9422 59.21 -0.2974 -0.0194 0.2780 948.2300 0.094979 -398.635094 -398.627659 -398.626715 -398.667217 26.012 -1372.268057 -1379.156850 -1386.268410 -1285.161022 12156 gdb_12157 CN1C(CC1=O)C#C 3.62613 1.596650 1.251170 3.3284 69.19 -0.2493 0.0230 0.2723 963.6559 0.117416 -362.649983 -362.641772 -362.640828 -362.682939 29.062 -1517.944271 -1526.123851 -1534.421402 -1418.245014 12157 gdb_12158 CN1C(CC1=O)C#N 3.63884 1.607400 1.253080 2.8522 64.15 -0.2700 0.0015 0.2715 940.0883 0.107062 -378.754852 -378.746997 -378.746053 -378.787607 27.049 -1435.146341 -1442.660134 -1450.364689 -1341.698328 12158 gdb_12159 NC1C(NC1=N)C#N 3.85425 1.493620 1.161150 3.5163 65.32 -0.2536 0.0071 0.2607 981.6638 0.108236 -374.894672 -374.886770 -374.885826 -374.927222 28.225 -1362.009540 -1369.493212 -1377.197767 -1268.072697 12159 gdb_12160 NC1C(OC1=N)C#C 3.66312 1.552420 1.197560 1.2495 66.40 -0.2501 0.0086 0.2587 975.5019 0.106521 -378.671349 -378.663445 -378.662501 -378.703754 28.732 -1382.747457 -1390.230502 -1397.935057 -1289.079816 12160 gdb_12161 NC1C(OC1=N)C#N 3.66231 1.565780 1.203840 3.3179 61.16 -0.2703 -0.0132 0.2571 949.3747 0.096000 -394.774643 -394.767046 -394.766101 -394.806937 26.829 -1298.961200 -1305.747710 -1312.858642 -1211.601280 12161 gdb_12162 NC1C(OC1=O)C#C 3.64064 1.562490 1.202750 3.0018 61.15 -0.2502 -0.0043 0.2459 955.6312 0.094525 -398.574611 -398.566876 -398.565932 -398.606891 27.719 -1334.314430 -1341.014971 -1348.126530 -1247.305914 12162 gdb_12163 NC1C(OC1=O)C#N 3.63806 1.576220 1.208470 3.8450 56.11 -0.2721 -0.0251 0.2470 929.9851 0.084025 -414.677051 -414.669646 -414.668702 -414.709157 25.816 -1249.992280 -1256.010719 -1262.529283 -1169.251952 12163 gdb_12164 OC1C(CC1=O)C#C 4.02990 1.458250 1.131140 1.6718 65.12 -0.2497 -0.0364 0.2133 993.8711 0.104349 -382.504408 -382.496305 -382.495360 -382.537050 29.238 -1438.865587 -1446.224385 -1453.928313 -1345.706856 12164 gdb_12165 OC1C(CC1=O)C#N 4.00376 1.468430 1.135850 2.7023 59.98 -0.2727 -0.0542 0.2185 968.1109 0.094123 -398.610521 -398.602812 -398.601868 -398.642941 27.101 -1356.848278 -1363.565134 -1370.676694 -1269.927614 12165 gdb_12166 OC1C(NC1=N)C#C 4.10608 1.469330 1.164220 2.7260 66.79 -0.2489 0.0196 0.2685 985.2762 0.105772 -378.667396 -378.659326 -378.658382 -378.699911 29.355 -1380.266914 -1387.645792 -1395.350348 -1286.668299 12166 gdb_12167 OC1C(NC1=N)C#N 4.09057 1.482260 1.171280 4.0284 61.51 -0.2691 0.0015 0.2706 958.0089 0.095362 -394.772401 -394.764654 -394.763710 -394.804811 27.348 -1297.554325 -1304.246709 -1311.358268 -1210.267196 12167 gdb_12168 OC1C(NC1=O)C#C 3.89777 1.497280 1.187130 2.2930 61.43 -0.2544 0.0126 0.2670 960.0679 0.093539 -398.571677 -398.563615 -398.562670 -398.604505 28.447 -1332.473318 -1338.968664 -1346.079596 -1245.808678 12168 gdb_12169 OC1C(OC1=N)C#C 3.82870 1.540490 1.195850 1.6869 62.98 -0.2689 0.0010 0.2699 956.8018 0.093577 -398.548468 -398.540643 -398.539699 -398.580903 27.972 -1317.909462 -1324.553527 -1331.665087 -1230.998210 12169 gdb_12170 OC1C(OC1=N)C#N 3.80004 1.567700 1.224460 2.7466 57.22 -0.2947 -0.0187 0.2760 922.5128 0.082913 -414.650609 -414.643020 -414.642076 -414.683238 26.022 -1233.399687 -1239.302665 -1245.821228 -1152.987547 12170 gdb_12171 OC1C(OC1=O)C#C 3.75602 1.566930 1.218600 3.0838 57.29 -0.2692 -0.0101 0.2591 930.6054 0.081525 -418.450271 -418.442609 -418.441665 -418.482628 26.897 -1268.560899 -1274.418696 -1280.937259 -1188.338266 12171 gdb_12172 OC1C(OC1=O)C#N 3.72047 1.584850 1.224390 3.2686 52.32 -0.2898 -0.0303 0.2596 905.4411 0.071060 -434.551671 -434.544364 -434.543420 -434.583788 24.955 -1183.586140 -1188.777522 -1194.703090 -1109.590279 12172 gdb_12173 CC1C(CC1=O)C=O 3.77843 1.375580 1.073480 0.6642 67.56 -0.2551 -0.0331 0.2220 1061.9619 0.127899 -383.762021 -383.753742 -383.752798 -383.795343 29.204 -1600.177443 -1609.202905 -1618.093452 -1494.074456 12173 gdb_12174 CC1C(NC1=O)C=O 3.23695 1.647170 1.238690 3.8327 63.09 -0.2548 -0.0404 0.2144 966.8812 0.117403 -399.830907 -399.822839 -399.821895 -399.863839 28.288 -1494.799857 -1503.068543 -1511.366094 -1394.829515 12174 gdb_12175 CC1C(OC1=N)C=O 3.29707 1.665700 1.251810 3.5057 63.83 -0.2636 -0.0411 0.2225 963.7044 0.117234 -399.804577 -399.796640 -399.795696 -399.837456 27.832 -1478.277545 -1486.628434 -1494.925986 -1378.273945 12175 gdb_12176 CC1C(OC1=O)C=O 3.67377 1.484900 1.151560 2.1447 59.00 -0.2748 -0.0530 0.2218 991.7656 0.105195 -419.710748 -419.702910 -419.701966 -419.743648 27.001 -1431.669941 -1439.194402 -1446.898957 -1338.417084 12176 gdb_12177 CC1N(CC1=O)C=O 3.79113 1.498500 1.135090 2.5167 64.19 -0.2576 -0.0453 0.2123 1005.2025 0.117157 -399.825444 -399.817410 -399.816466 -399.858475 27.977 -1491.371775 -1499.661796 -1507.959348 -1391.463557 12177 gdb_12178 CN1C(CC1=O)C=O 3.31570 1.742530 1.360110 3.7578 63.92 -0.2474 -0.0413 0.2061 913.2683 0.117485 -399.828126 -399.820036 -399.819092 -399.861141 27.795 -1493.054754 -1501.309635 -1509.607186 -1393.136496 12178 gdb_12179 OC1C(CC1=O)C=O 3.68358 1.539990 1.197220 1.9779 60.61 -0.2595 -0.0422 0.2173 953.7233 0.104668 -419.684371 -419.676415 -419.675471 -419.717304 27.755 -1415.118136 -1422.568551 -1430.273106 -1321.885987 12179 gdb_12180 OC1C(NC1=N)C=O 4.10444 1.406450 1.107390 3.3308 61.91 -0.2544 -0.0409 0.2135 1006.5062 0.105660 -415.845364 -415.837237 -415.836293 -415.878576 28.247 -1355.267583 -1362.610066 -1370.314621 -1261.850318 12180 gdb_12181 OC1C(NC1=O)C=O 3.33317 1.635850 1.227350 3.3966 56.64 -0.2573 -0.0443 0.2130 930.6262 0.093908 -435.750324 -435.742512 -435.741568 -435.783072 27.091 -1307.900066 -1314.551661 -1321.663221 -1220.929201 12181 gdb_12182 OC1C(OC1=N)C=O 3.89298 1.484000 1.157800 1.5238 56.92 -0.2712 -0.0520 0.2191 967.1510 0.093149 -435.724916 -435.716977 -435.716033 -435.758199 26.993 -1291.956317 -1298.528219 -1305.639779 -1205.321170 12182 gdb_12183 CC1CC(C#C)C1=O 3.76032 1.445070 1.203550 2.7316 72.15 -0.2379 -0.0245 0.2134 1027.5760 0.128125 -346.582139 -346.573813 -346.572869 -346.615126 30.303 -1623.975722 -1632.972318 -1641.862866 -1517.918543 12183 gdb_12184 CC1CC(C#N)C1=O 3.73350 1.460310 1.212900 5.3216 66.95 -0.2651 -0.0445 0.2206 1000.1482 0.117904 -362.688466 -362.680523 -362.679579 -362.721275 28.175 -1542.092700 -1550.440452 -1558.738004 -1442.301199 12184 gdb_12185 CC1NC(C#C)C1=O 3.53904 1.513730 1.257160 2.5952 68.87 -0.2433 -0.0315 0.2118 990.5885 0.116601 -362.618756 -362.610589 -362.609645 -362.651567 29.607 -1498.349047 -1506.556238 -1514.853789 -1398.558801 12185 gdb_12186 CC1NC(C#N)C1=O 3.50492 1.533830 1.270780 5.4165 63.64 -0.2711 -0.0518 0.2194 962.4572 0.106302 -378.723954 -378.716157 -378.715213 -378.756559 27.560 -1415.757568 -1423.307756 -1431.012312 -1322.215429 12186 gdb_12187 CC1OC(C#C)C1=O 3.12442 1.668490 1.387540 0.9382 64.80 -0.2528 -0.0401 0.2127 928.5521 0.103994 -382.499459 -382.491421 -382.490476 -382.532314 28.624 -1435.760045 -1443.159631 -1450.863559 -1342.734973 12187 gdb_12188 CC1OC(C#N)C1=O 3.10943 1.692750 1.400820 3.9148 59.72 -0.2830 -0.0616 0.2214 902.2357 0.093616 -398.602493 -398.594817 -398.593873 -398.635117 26.617 -1351.810636 -1358.548200 -1365.659759 -1265.017983 12188 gdb_12189 CN1CC(C#C)C1=O 3.95157 1.485330 1.209510 3.6381 70.15 -0.2446 0.0250 0.2696 1000.1138 0.117592 -362.648822 -362.640578 -362.639634 -362.681760 28.996 -1517.215733 -1525.374605 -1533.672157 -1417.505180 12189 gdb_12190 CN1CC(C#N)C1=O 3.95450 1.497670 1.215470 5.7594 64.97 -0.2684 0.0044 0.2728 973.7609 0.107381 -378.754690 -378.746831 -378.745887 -378.787407 26.884 -1435.044685 -1442.555967 -1450.260523 -1341.572826 12190 gdb_12191 OC1CC(C#C)C1=O 4.19558 1.430780 1.188870 1.9333 64.86 -0.2472 -0.0360 0.2112 980.3952 0.104501 -382.502775 -382.494625 -382.493681 -382.535621 29.133 -1437.840865 -1445.170170 -1452.874725 -1344.810145 12191 gdb_12192 CC1C(CN1C)C#N 3.37263 1.453750 1.151820 3.7189 73.96 -0.2338 0.0255 0.2594 1072.4777 0.153426 -343.982838 -343.974359 -343.973414 -344.015733 30.755 -1714.200221 -1724.877286 -1734.953198 -1594.354159 12192 gdb_12193 CC1C(O)CC1C#C 4.01369 1.420730 1.210300 1.5945 73.85 -0.2506 0.0512 0.3018 1025.8830 0.152005 -347.759738 -347.751042 -347.750098 -347.792584 32.614 -1735.078073 -1745.619596 -1755.696136 -1615.561454 12193 gdb_12194 CC1C(O)CC1C#N 4.01119 1.437860 1.222170 4.7646 68.59 -0.2754 0.0311 0.3065 996.4142 0.141830 -363.868517 -363.860190 -363.859245 -363.901215 30.459 -1654.733703 -1664.617597 -1674.100513 -1541.501586 12194 gdb_12195 CC1CC(C#C)C1C 3.90461 1.396200 1.192130 0.8372 81.04 -0.2522 0.0518 0.3039 1082.5795 0.175569 -311.834821 -311.825929 -311.824985 -311.867786 33.794 -1918.526564 -1930.722829 -1941.985360 -1785.969680 12195 gdb_12196 CC1CC(C#C)C1O 2.68227 1.805180 1.628380 1.3478 72.96 -0.2498 0.0377 0.2874 917.6773 0.152410 -347.762683 -347.754212 -347.753268 -347.795193 32.184 -1736.926087 -1747.608800 -1757.685339 -1617.198625 12196 gdb_12197 CC1CC(C#N)C1C 3.89915 1.412500 1.203310 4.2570 75.61 -0.3009 0.0315 0.3324 1052.9681 0.165434 -327.943933 -327.935414 -327.934470 -327.976753 31.630 -1838.391154 -1849.932300 -1860.601836 -1712.120656 12197 gdb_12198 CC1CC(C#N)C1O 4.22794 1.442790 1.244160 3.6356 69.13 -0.2777 0.0213 0.2990 997.0788 0.141967 -363.870551 -363.862333 -363.861389 -363.903093 30.244 -1656.010056 -1665.962349 -1675.445892 -1542.680048 12198 gdb_12199 CC1CC(C#N)N1C 3.38544 1.468770 1.188810 4.4996 73.72 -0.2386 0.0181 0.2567 1059.1248 0.153257 -343.981746 -343.973254 -343.972310 -344.014661 30.864 -1713.514981 -1724.183889 -1734.260428 -1593.681470 12199 gdb_12200 CC1NC(C#N)C1C 3.85127 1.463100 1.241710 4.6278 72.38 -0.2498 0.0190 0.2688 1019.8071 0.153954 -343.983384 -343.974969 -343.974024 -344.016166 30.936 -1714.542841 -1725.260067 -1735.335979 -1594.625871 12200 gdb_12201 CC1NC(C#N)C1N 3.93261 1.480700 1.260310 3.8496 69.24 -0.2486 0.0159 0.2645 992.1144 0.143234 -360.029503 -360.021209 -360.020265 -360.062257 30.434 -1594.878757 -1604.782731 -1614.266275 -1481.321591 12201 gdb_12202 CC1NC(C#N)C1O 3.97218 1.491870 1.277040 4.6927 65.64 -0.2592 0.0123 0.2715 971.4052 0.130465 -379.908175 -379.900018 -379.899074 -379.940950 29.592 -1531.015283 -1540.116674 -1549.007222 -1424.208859 12202 gdb_12203 CC1OC(C#C)C1C 3.17844 1.622540 1.384290 1.8543 73.39 -0.2498 0.0251 0.2750 982.3027 0.151610 -347.757343 -347.748600 -347.747656 -347.791633 32.041 -1733.575189 -1744.087219 -1754.163759 -1614.964693 12203 gdb_12204 CC1OC(C#C)C1O 2.91872 1.795470 1.584610 0.6886 65.97 -0.2607 0.0129 0.2737 889.9116 0.128269 -383.684653 -383.676337 -383.675393 -383.717466 30.571 -1551.628327 -1560.630571 -1569.521118 -1445.205938 12204 gdb_12205 CC1OC(C#N)C1C 2.93593 1.724750 1.478580 4.2764 67.86 -0.2752 0.0038 0.2791 934.8661 0.141295 -363.863682 -363.855299 -363.854355 -363.897218 30.039 -1651.699697 -1661.548451 -1671.031994 -1538.993433 12205 gdb_12206 CC1OC(C#N)C1N 2.85834 1.801790 1.567890 3.4010 64.42 -0.2578 0.0008 0.2586 891.3381 0.130624 -379.910286 -379.902125 -379.901181 -379.943037 29.570 -1532.339955 -1541.438835 -1550.329383 -1425.518470 12206 gdb_12207 CC1OC(C#N)C1O 3.42337 1.667060 1.437610 4.1366 61.64 -0.2798 -0.0044 0.2755 903.2683 0.117466 -399.787704 -399.779515 -399.778571 -399.820917 28.853 -1467.689585 -1475.882343 -1484.179894 -1367.895574 12207 gdb_12208 NC1C(O)CC1C#N 2.71381 1.896020 1.671880 5.2055 64.97 -0.2427 0.0322 0.2749 862.8194 0.131133 -379.913393 -379.905327 -379.904383 -379.945699 29.793 -1534.289625 -1543.448119 -1552.338667 -1427.188899 12208 gdb_12209 OC1CC(C#C)C1O 2.69290 1.926150 1.747560 1.8719 66.12 -0.2494 0.0338 0.2832 848.8554 0.129270 -383.687954 -383.680030 -383.679086 -383.719812 30.444 -1553.699734 -1562.947961 -1571.838509 -1446.678074 12209 gdb_12210 OC1CC(C#N)C1O 2.71668 1.947190 1.760380 3.9708 60.86 -0.2728 0.0154 0.2883 825.7288 0.118826 -399.795362 -399.787712 -399.786768 -399.827218 28.472 -1472.495049 -1481.026034 -1489.323586 -1371.849508 12210 gdb_12211 CC1CN(C=N)C1=O 4.07410 1.512210 1.187750 5.1139 70.04 -0.2473 -0.0199 0.2274 1013.7620 0.130528 -379.946115 -379.938002 -379.937058 -379.979003 28.486 -1554.822975 -1563.951976 -1572.842523 -1448.087459 12211 gdb_12212 CC1CN(C=O)C1=N 4.06224 1.537560 1.201910 4.5237 68.68 -0.2549 -0.0256 0.2293 995.6389 0.130617 -379.947451 -379.939451 -379.938506 -379.980130 28.321 -1555.661327 -1564.861236 -1573.751156 -1448.794662 12212 gdb_12213 CC1CN(C=O)C1=O 4.09558 1.509640 1.187120 5.7018 64.73 -0.2551 -0.0374 0.2176 993.2990 0.118111 -399.844672 -399.836729 -399.835785 -399.877417 27.556 -1503.437518 -1511.784643 -1520.082194 -1403.349832 12213 gdb_12214 CC1OC(C=O)C1=O 3.38495 1.570440 1.286930 3.2802 60.34 -0.2589 -0.0608 0.1980 951.9905 0.103812 -419.679045 -419.671035 -419.670091 -419.712178 27.577 -1411.776023 -1419.192552 -1426.897108 -1318.669375 12214 gdb_12215 CN1CC(C=O)C1=O 3.46610 1.596200 1.279930 3.2051 64.76 -0.2507 -0.0341 0.2167 961.1873 0.117853 -399.828967 -399.820826 -399.819882 -399.862186 27.642 -1493.582489 -1501.805367 -1510.102919 -1393.792243 12215 gdb_12216 NC1CN(C=O)C1=O 4.23842 1.496490 1.170530 4.5813 61.27 -0.2426 -0.0418 0.2009 974.1948 0.107324 -415.886553 -415.878711 -415.877767 -415.919197 27.158 -1381.114051 -1388.635374 -1396.339929 -1287.340361 12216 gdb_12217 OC1CN(C=N)C1=O 4.19999 1.528600 1.191150 3.8852 62.67 -0.2492 -0.0303 0.2189 963.5301 0.106808 -415.865315 -415.857391 -415.856447 -415.898132 27.307 -1367.787015 -1375.256882 -1382.961438 -1274.121884 12217 gdb_12218 OC1CN(C=O)C1=N 4.15982 1.560660 1.211680 3.0741 61.42 -0.2593 -0.0357 0.2236 943.0511 0.106874 -415.867974 -415.860142 -415.859197 -415.900634 27.158 -1369.455561 -1376.983159 -1384.687087 -1275.691912 12218 gdb_12219 OC1CN(C=O)C1=O 4.22260 1.523760 1.188860 4.4768 57.51 -0.2561 -0.0476 0.2085 944.2394 0.094346 -435.763251 -435.755490 -435.754546 -435.795928 26.400 -1316.011875 -1322.695473 -1329.807033 -1228.996457 12219 gdb_12220 CC1C(O)CC1C=O 2.84637 1.657840 1.414170 3.7992 68.38 -0.2394 -0.0163 0.2232 964.7875 0.152269 -384.935852 -384.927310 -384.926365 -384.968967 31.223 -1708.915340 -1719.552873 -1729.628785 -1589.311497 12220 gdb_12221 CC1C(O)CN1C=O 3.92122 1.426630 1.136120 4.0659 66.95 -0.2402 0.0239 0.2641 1038.7296 0.141063 -401.006857 -400.998223 -400.997278 -401.040720 30.258 -1604.867445 -1614.558067 -1624.040983 -1492.110353 12221 gdb_12222 CC1CC(C=O)C1C 2.92285 1.548220 1.314870 3.0006 75.13 -0.2434 -0.0210 0.2224 1039.0246 0.175713 -349.008966 -349.000094 -348.999150 -349.042701 32.497 -1891.128266 -1903.336453 -1914.598985 -1758.798540 12222 gdb_12223 CC1CC(C=O)C1O 2.58787 1.947670 1.729740 3.0606 67.59 -0.2509 -0.0379 0.2130 882.6301 0.152987 -384.941757 -384.933536 -384.932592 -384.974339 30.440 -1712.620781 -1723.459744 -1733.536283 -1592.682475 12223 gdb_12224 CC1CC(C=O)N1C 3.51847 1.367640 1.104070 3.0050 73.68 -0.2266 -0.0263 0.2003 1118.0802 0.163393 -365.053548 -365.044641 -365.043697 -365.087294 31.867 -1770.499701 -1781.796745 -1792.466281 -1644.554252 12224 gdb_12225 CC1CN(C=O)C1C 3.68682 1.426400 1.125830 4.3808 73.81 -0.2374 0.0273 0.2647 1091.3423 0.164920 -365.082868 -365.074082 -365.073138 -365.116907 31.324 -1788.898265 -1800.271238 -1810.940773 -1663.136676 12225 gdb_12226 CC1NC(C=O)C1O 2.72255 1.919080 1.650560 3.2472 64.13 -0.2324 -0.0378 0.1946 877.2097 0.141207 -400.980250 -400.971999 -400.971055 -401.013329 30.032 -1588.171313 -1598.102271 -1607.585814 -1474.922254 12226 gdb_12227 CC1OC(C=O)C1C 2.59911 1.890400 1.635940 3.4098 67.80 -0.2421 -0.0305 0.2116 912.1001 0.151627 -384.934031 -384.925431 -384.924487 -384.967345 30.808 -1707.772646 -1718.373783 -1728.450323 -1588.293677 12227 gdb_12228 CC1OC(C=O)C1O 3.41662 1.722850 1.427350 1.5316 60.85 -0.2540 -0.0450 0.2090 905.6810 0.128155 -420.863479 -420.855287 -420.854342 -420.896599 29.320 -1527.167398 -1536.246826 -1545.136746 -1420.681631 12228 gdb_12229 OC1CC(C=O)C1O 2.59139 2.078280 1.949500 2.9081 60.67 -0.2609 -0.0455 0.2154 803.8644 0.130266 -420.871488 -420.864017 -420.863073 -420.903054 28.289 -1532.193118 -1541.724980 -1550.615527 -1424.732202 12229 gdb_12230 CN=C1NC(C)C1O 3.39476 1.547910 1.248280 2.5583 71.26 -0.2305 0.0274 0.2579 1034.4681 0.152532 -381.109581 -381.100448 -381.099504 -381.143507 32.387 -1657.056741 -1667.322788 -1677.399328 -1537.601618 12230 gdb_12231 CN=C1OC(C)C1C 3.41544 1.515120 1.182750 2.3010 74.80 -0.2433 0.0348 0.2782 1088.2257 0.164053 -365.071234 -365.062097 -365.061152 -365.105183 32.326 -1781.597825 -1792.750542 -1803.419450 -1655.779760 12231 gdb_12232 CN=C1OC(C)C1N 3.42637 1.529930 1.203220 1.1626 71.17 -0.2397 0.0253 0.2650 1057.5071 0.153240 -381.114954 -381.105859 -381.104915 -381.148875 31.947 -1660.428347 -1670.718240 -1680.794779 -1540.970086 12232 gdb_12233 CN=C1OC(C)C1O 3.51635 1.549740 1.232800 0.9326 67.60 -0.2556 0.0179 0.2734 1024.7103 0.140286 -400.993884 -400.984858 -400.983914 -401.027868 31.188 -1596.726771 -1606.171409 -1615.654952 -1484.045607 12233 gdb_12234 CC1C(CO)CC1=O 3.11673 1.505200 1.180590 2.8232 68.30 -0.2364 -0.0150 0.2214 1048.2188 0.152020 -384.945209 -384.936473 -384.935529 -384.978668 31.582 -1714.786942 -1725.302738 -1735.379277 -1595.398962 12234 gdb_12235 CC1C(CO)NC1=O 3.42457 1.477080 1.139700 4.0965 65.28 -0.2434 0.0380 0.2814 1044.2723 0.141463 -401.018045 -401.009383 -401.008439 -401.051596 30.858 -1611.888016 -1621.561067 -1631.044611 -1498.935141 12235 gdb_12236 CC1C(CO)OC1=N 3.29544 1.558570 1.181800 1.2956 65.64 -0.2628 0.0217 0.2846 1024.1163 0.141880 -400.997438 -400.989157 -400.988213 -401.030412 30.080 -1598.956938 -1608.869070 -1618.352614 -1485.641990 12236 gdb_12237 CC1C(CO)OC1=O 3.30895 1.559810 1.181760 3.0118 60.68 -0.2752 0.0038 0.2790 1006.2062 0.129834 -420.902044 -420.893898 -420.892954 -420.934955 29.073 -1551.367283 -1560.475576 -1569.366124 -1444.750366 12237 gdb_12238 CCC1CC(=O)C1C 3.11618 1.460420 1.151370 2.8173 75.35 -0.2355 -0.0145 0.2210 1115.6576 0.175386 -349.024735 -349.015733 -349.014788 -349.058474 32.913 -1901.023455 -1913.150067 -1924.411971 -1768.696240 12238 gdb_12239 CCC1CC(=O)C1O 3.09332 1.526170 1.246000 2.1799 68.07 -0.2495 -0.0265 0.2230 1036.6421 0.151861 -384.948238 -384.939443 -384.938499 -384.981786 31.638 -1716.687666 -1727.166439 -1737.242979 -1597.355535 12239 gdb_12240 CCC1CC(=O)N1C 3.59649 1.468850 1.123430 3.8258 73.42 -0.2383 0.0395 0.2778 1092.5460 0.164807 -365.096011 -365.087094 -365.086150 -365.129707 31.704 -1797.145615 -1808.436385 -1819.105920 -1671.168791 12240 gdb_12241 CCC1NC(=O)C1C 3.40868 1.439960 1.114890 3.7791 72.50 -0.2414 0.0383 0.2797 1110.1995 0.164876 -365.097748 -365.088859 -365.087915 -365.131361 32.180 -1798.235599 -1809.543938 -1820.213474 -1672.206691 12241 gdb_12242 CCC1NC(=O)C1O 3.45428 1.495280 1.176050 2.7776 65.29 -0.2491 0.0213 0.2705 1040.4283 0.141133 -401.019741 -401.010987 -401.010043 -401.053378 30.987 -1612.952271 -1622.567592 -1632.051135 -1500.053362 12242 gdb_12243 CCC1OC(=N)C1C 3.29852 1.518540 1.160300 2.7565 73.08 -0.2574 0.0311 0.2886 1087.9627 0.164998 -365.076978 -365.068304 -365.067360 -365.110303 31.625 -1785.202237 -1796.645491 -1807.315026 -1658.992606 12243 gdb_12244 CCC1OC(=N)C1N 3.26769 1.546100 1.181100 1.6158 69.55 -0.2467 0.0218 0.2686 1057.4417 0.154165 -381.120592 -381.111956 -381.111012 -381.153943 31.244 -1663.966243 -1674.544162 -1684.620702 -1544.150302 12244 gdb_12245 CCC1OC(=N)C1O 3.38771 1.560200 1.211490 1.4096 65.95 -0.2690 0.0138 0.2828 1024.1796 0.141154 -400.999195 -400.990618 -400.989674 -401.032637 30.503 -1600.059471 -1609.785861 -1619.269404 -1487.038198 12245 gdb_12246 CCC1OC(=O)C1C 3.30253 1.524210 1.162880 4.1357 68.03 -0.2676 0.0135 0.2812 1068.2517 0.153005 -384.981696 -384.973174 -384.972230 -385.014918 30.598 -1737.682863 -1748.332945 -1758.409485 -1618.146163 12246 gdb_12247 CCC1OC(=O)C1N 3.26624 1.551020 1.180350 3.1265 64.54 -0.2453 0.0045 0.2498 1039.4635 0.142167 -401.024537 -401.016082 -401.015138 -401.057731 30.236 -1615.961804 -1625.764750 -1635.248293 -1502.784909 12247 gdb_12248 CCC1OC(=O)C1O 3.38178 1.567830 1.205530 2.8808 61.08 -0.2653 -0.0025 0.2629 1008.1937 0.129101 -420.901681 -420.893253 -420.892309 -420.935028 29.492 -1551.139497 -1560.070833 -1568.961380 -1444.796174 12248 gdb_12249 CCN1CC(=O)C1C 3.58448 1.394870 1.080070 2.6193 73.49 -0.2287 -0.0209 0.2079 1131.0145 0.163325 -365.062550 -365.053676 -365.052732 -365.096085 32.033 -1776.148537 -1787.466289 -1798.135825 -1650.070684 12249 gdb_12250 CN1C(CO)CC1=O 3.62150 1.505010 1.145480 2.2326 66.16 -0.2440 0.0324 0.2764 1028.9426 0.141314 -401.016758 -401.008002 -401.007058 -401.050454 30.496 -1611.080412 -1620.694477 -1630.178021 -1498.218526 12250 gdb_12251 COC1CC(=O)C1C 3.21714 1.580850 1.230090 3.2657 69.18 -0.2381 -0.0170 0.2211 1031.4407 0.151406 -384.940458 -384.931679 -384.930735 -384.974086 31.288 -1711.805646 -1722.294459 -1732.370999 -1592.523716 12251 gdb_12252 COC1CC(=O)C1O 3.10068 1.671930 1.317300 4.1528 61.82 -0.2330 -0.0253 0.2077 961.3135 0.128279 -420.862533 -420.854234 -420.853289 -420.895511 29.763 -1526.573775 -1535.586059 -1544.475979 -1419.998901 12252 gdb_12253 NC1C(CO)OC1=N 3.26316 1.591140 1.205790 0.8096 62.10 -0.2518 0.0123 0.2641 992.5193 0.131030 -417.040832 -417.032587 -417.031643 -417.073828 29.712 -1477.582892 -1486.628434 -1495.518982 -1370.659124 12253 gdb_12254 NC1C(CO)OC1=O 3.26773 1.591940 1.202380 2.3762 57.20 -0.2528 -0.0053 0.2475 976.3089 0.119004 -436.944631 -436.936562 -436.935618 -436.977481 28.712 -1429.486837 -1437.754268 -1446.051820 -1329.209017 12254 gdb_12255 OCC1CC(=O)C1O 3.13773 1.572620 1.275680 1.5225 61.01 -0.2509 -0.0286 0.2223 970.0381 0.128559 -420.868597 -420.860131 -420.859187 -420.901765 30.243 -1530.378989 -1539.286480 -1548.177027 -1423.923343 12255 gdb_12256 OCC1NC(=N)C1O 3.55664 1.499590 1.167980 1.9719 63.02 -0.2393 0.0177 0.2569 1008.3276 0.129979 -417.034130 -417.025558 -417.024614 -417.067467 30.635 -1473.377327 -1482.217674 -1491.108221 -1366.667539 12256 gdb_12257 OCC1NC(=O)C1O 3.47312 1.543070 1.208780 2.7163 58.00 -0.2506 0.0185 0.2691 972.1512 0.117956 -436.940304 -436.931896 -436.930951 -436.973552 29.515 -1426.771606 -1434.826311 -1443.123235 -1326.743534 12257 gdb_12258 OCC1OC(=N)C1O 3.40761 1.597970 1.230030 0.6288 58.55 -0.2675 0.0050 0.2725 962.6874 0.118012 -436.919180 -436.910980 -436.910036 -436.952299 28.975 -1413.516106 -1421.701333 -1429.998885 -1313.407085 12258 gdb_12259 OCC1OC(=O)C1O 3.39231 1.604540 1.223660 2.2544 53.76 -0.2730 -0.0119 0.2612 947.5694 0.106010 -456.821550 -456.813545 -456.812601 -456.854448 27.947 -1364.523341 -1371.942379 -1379.646935 -1271.013204 12259 gdb_12260 CC1CC(CO)C1=O 3.81640 1.429390 1.155790 3.3705 68.41 -0.2453 -0.0277 0.2176 1063.6436 0.152822 -384.950840 -384.942322 -384.941378 -384.984099 30.927 -1718.320445 -1728.973038 -1739.049577 -1598.806963 12260 gdb_12261 CC1NC(CO)C1=O 2.71740 1.789160 1.507430 3.8465 65.09 -0.2452 -0.0284 0.2168 930.2528 0.141500 -400.992443 -400.984197 -400.983253 -401.025390 30.039 -1595.822530 -1605.756625 -1615.240169 -1482.490640 12261 gdb_12262 CC1OC(CO)C1=O 3.12893 1.557670 1.221320 1.8811 61.75 -0.2544 -0.0381 0.2163 1006.7976 0.128445 -420.870681 -420.862287 -420.861343 -420.904108 29.619 -1531.686718 -1540.639389 -1549.529937 -1425.393596 12262 gdb_12263 CCC1CC(C)C1=O 3.78359 1.358150 1.106030 2.5489 75.79 -0.2327 -0.0150 0.2177 1149.8400 0.175632 -349.027697 -349.018641 -349.017697 -349.061576 32.800 -1902.882137 -1914.974863 -1926.237394 -1770.642773 12263 gdb_12264 CCC1CC(O)C1=O 4.10254 1.349920 1.104120 2.2297 68.51 -0.2466 -0.0264 0.2202 1097.5182 0.152090 -384.949210 -384.940402 -384.939457 -384.982750 31.579 -1717.297605 -1727.768220 -1737.844132 -1597.960454 12264 gdb_12265 CCC1CN(C)C1=O 3.86844 1.416470 1.123480 3.4158 73.95 -0.2404 0.0378 0.2782 1113.1365 0.165135 -365.095170 -365.086204 -365.085260 -365.128966 31.485 -1796.617880 -1807.877902 -1818.547437 -1670.703807 12265 gdb_12266 CCC1NC(C)C1=O 3.35411 1.393980 1.116420 2.5105 72.89 -0.2397 -0.0220 0.2177 1135.6709 0.164101 -365.068298 -365.059357 -365.058413 -365.102182 32.161 -1779.755459 -1791.031168 -1801.700703 -1653.896606 12266 gdb_12267 CCC1OC(C)C1=O 3.16194 1.494310 1.183160 1.0935 69.12 -0.2498 -0.0291 0.2207 1081.0901 0.151482 -384.950429 -384.941610 -384.940665 -384.984246 31.249 -1718.062539 -1728.526251 -1738.602163 -1598.899207 12267 gdb_12268 CCN1CC(C)C1=O 3.30483 1.438910 1.185670 3.5178 73.83 -0.2386 0.0389 0.2775 1103.8997 0.165042 -365.096966 -365.088025 -365.087081 -365.131095 31.536 -1797.744887 -1809.020596 -1819.690131 -1672.039774 12268 gdb_12269 CCN1CC(O)C1=O 3.37630 1.461140 1.200410 2.6317 66.56 -0.2423 0.0246 0.2669 1049.1738 0.141409 -401.016868 -401.008121 -401.007176 -401.050919 30.344 -1611.149438 -1620.769151 -1630.252067 -1498.510317 12269 gdb_12270 CN1CC(CO)C1=O 3.92236 1.487570 1.172130 4.3702 66.50 -0.2522 0.0258 0.2780 1029.5081 0.142337 -401.018031 -401.009605 -401.008660 -401.051224 29.629 -1611.879231 -1621.700374 -1631.183290 -1498.701708 12270 gdb_12271 COC1CC(C)C1=O 3.94057 1.419880 1.146650 2.1258 69.28 -0.2237 -0.0234 0.2003 1082.4131 0.151701 -384.938619 -384.929789 -384.928845 -384.972260 31.211 -1710.651657 -1721.108467 -1731.185007 -1591.377884 12271 gdb_12272 COC1CC(O)C1=O 4.24183 1.419500 1.153600 2.0610 62.05 -0.2361 -0.0350 0.2011 1026.2448 0.128110 -420.859261 -420.850691 -420.849747 -420.892581 29.985 -1524.520565 -1533.362795 -1542.253342 -1418.160300 12272 gdb_12273 COC1CN(C)C1=O 4.01220 1.480360 1.161630 2.6648 67.42 -0.2309 0.0261 0.2570 1048.7931 0.141189 -401.005462 -400.996720 -400.995776 -401.039124 29.886 -1603.992070 -1613.614921 -1623.098464 -1491.108849 12273 gdb_12274 OCC1CC(O)C1=O 4.11313 1.418890 1.146100 2.0023 61.27 -0.2558 -0.0386 0.2172 1015.7032 0.129219 -420.871899 -420.863555 -420.862611 -420.905036 29.773 -1532.451024 -1541.435070 -1550.325618 -1425.975924 12274 gdb_12275 CC1C(O)CC1CO 2.80996 1.560410 1.333390 0.7125 70.91 -0.2490 0.0727 0.3217 1031.7718 0.176122 -386.120933 -386.111869 -386.110925 -386.154197 33.713 -1824.712713 -1836.799792 -1848.062323 -1691.831407 12275 gdb_12276 CC1CC(CO)C1C 2.78088 1.482680 1.245470 1.2808 77.65 -0.2591 0.0754 0.3345 1109.0476 0.199417 -350.193590 -350.184151 -350.183206 -350.227414 35.064 -2006.638868 -2020.268363 -2032.716259 -1860.994029 12276 gdb_12277 CC1CC(CO)C1O 2.89109 1.489440 1.267280 1.5615 70.41 -0.2528 0.0588 0.3116 1059.5135 0.176155 -386.120588 -386.111472 -386.110528 -386.154190 33.681 -1824.496223 -1836.550671 -1847.813202 -1691.827015 12277 gdb_12278 CC1OC(CO)C1C 2.90929 1.566960 1.273610 2.7841 70.48 -0.2436 0.0700 0.3136 1052.2952 0.176228 -386.125976 -386.117001 -386.116057 -386.159749 32.966 -1827.877241 -1840.020168 -1851.282699 -1695.315337 12278 gdb_12279 CC1OC(CO)C1O 2.98799 1.593710 1.312070 1.9230 63.54 -0.2525 0.0452 0.2977 996.6159 0.152615 -422.051372 -422.042668 -422.041724 -422.084879 31.693 -1644.729327 -1655.264576 -1665.341115 -1525.115444 12279 gdb_12280 CCC1CC(C)C1C 3.55012 1.261280 1.056400 0.1282 85.28 -0.2744 0.0804 0.3548 1254.1362 0.222833 -314.275307 -314.265672 -314.264728 -314.309259 36.342 -2194.250253 -2209.534490 -2223.169006 -2035.570798 12280 gdb_12281 CCC1CC(C)C1O 2.85668 1.462160 1.248590 1.3875 77.46 -0.2486 0.0635 0.3121 1120.3605 0.199564 -350.200931 -350.191569 -350.190625 -350.234692 34.996 -2011.245411 -2024.923225 -2037.371748 -1865.561039 12281 gdb_12282 CCC1CC(O)C1C 3.67982 1.273790 1.071290 1.2657 78.10 -0.2506 0.0743 0.3249 1194.4219 0.199357 -350.200902 -350.191485 -350.190540 -350.234673 35.146 -2011.227213 -2024.870514 -2037.318410 -1865.549116 12282 gdb_12283 CCC1CC(O)C1O 3.86468 1.299980 1.108600 1.1447 70.93 -0.2466 0.0569 0.3035 1134.5595 0.176225 -386.130021 -386.120985 -386.120041 -386.163659 33.445 -1830.415515 -1842.520164 -1853.782695 -1697.768898 12283 gdb_12284 CCC1OC(C)C1C 3.15018 1.441870 1.177120 1.5980 78.28 -0.2374 0.0826 0.3200 1149.2025 0.198947 -350.204527 -350.195035 -350.194091 -350.239065 34.729 -2013.501933 -2027.098171 -2039.546695 -1868.305136 12284 gdb_12285 CCC1OC(C)C1O 3.13149 1.489000 1.231660 0.3701 71.11 -0.2478 0.0542 0.3020 1085.1036 0.175441 -386.130579 -386.121323 -386.120378 -386.164978 33.468 -1830.765665 -1842.732262 -1853.994166 -1698.596582 12285 gdb_12286 COC1CC(C)C1C 3.70420 1.349330 1.128750 1.0006 78.75 -0.2419 0.0803 0.3222 1161.7528 0.198923 -350.193001 -350.183566 -350.182622 -350.226862 34.717 -2006.269265 -2019.901270 -2032.349794 -1860.647644 12286 gdb_12287 COC1CC(C)C1O 4.15442 1.388270 1.188310 1.8674 71.60 -0.2488 0.0700 0.3188 1085.2459 0.175944 -386.121362 -386.112398 -386.111454 -386.154885 32.997 -1824.981915 -1837.131744 -1848.394275 -1692.263134 12287 gdb_12288 COC1CC(O)C1C 2.72943 1.730750 1.478050 2.4259 71.55 -0.2464 0.0733 0.3197 988.2571 0.175979 -386.119416 -386.110545 -386.109601 -386.152519 32.942 -1823.760782 -1835.968970 -1847.231501 -1690.778447 12288 gdb_12289 COC1CC(O)C1O 4.25720 1.417900 1.214260 3.1758 63.96 -0.2454 0.0575 0.3029 1021.6849 0.153056 -422.048628 -422.040300 -422.039355 -422.081458 31.050 -1643.007442 -1653.778634 -1663.854546 -1522.968736 12289 gdb_12290 OCC1CC(O)C1O 3.93874 1.313830 1.118650 1.8138 63.80 -0.2482 0.0569 0.3051 1074.2267 0.152744 -422.050108 -422.041226 -422.040282 -422.083760 32.215 -1643.936156 -1654.359708 -1664.436247 -1524.413261 12290 gdb_12291 N=C1NC=CCC1=O 3.16154 2.345320 1.357480 5.1837 67.63 -0.2181 -0.0592 0.1589 848.4694 0.108405 -378.750293 -378.743235 -378.742291 -378.783294 26.037 -1432.285527 -1440.299445 -1448.004000 -1338.991882 12291 gdb_12292 C1C=CCC(=O)C1=O 2.98015 2.281060 1.379250 4.2380 63.25 -0.2389 -0.0786 0.1602 855.2242 0.106724 -382.575578 -382.568452 -382.567508 -382.607913 25.742 -1483.525402 -1491.497277 -1499.201832 -1390.174026 12292 gdb_12293 N=C1NCC=CC1=O 3.24550 2.326190 1.366590 5.2941 67.73 -0.2290 -0.0736 0.1555 844.6567 0.109349 -378.758069 -378.751095 -378.750150 -378.790635 25.396 -1437.165037 -1445.231666 -1452.935594 -1343.598425 12293 gdb_12294 C1CC(=O)C(=O)C=C1 3.05422 2.281170 1.369770 5.4299 65.36 -0.2353 -0.0862 0.1491 854.1307 0.107848 -382.582994 -382.576153 -382.575209 -382.614381 25.255 -1488.179009 -1496.329723 -1504.034279 -1394.232754 12294 gdb_12295 C1C=CC(=O)C(=O)N1 3.19353 2.347950 1.364420 6.6651 62.97 -0.2412 -0.0765 0.1646 831.5248 0.097095 -398.652866 -398.646175 -398.645231 -398.684094 24.505 -1383.420147 -1390.775807 -1397.887367 -1295.751492 12295 gdb_12296 N=C1NCCCC1=O 3.00939 2.211630 1.335850 5.7919 67.69 -0.2337 -0.0472 0.1866 895.2947 0.132625 -379.950051 -379.942785 -379.941841 -379.982035 27.228 -1557.292850 -1566.953351 -1575.843899 -1449.990066 12296 gdb_12297 N=C1NCCNC1=O 3.15057 2.291810 1.375780 5.4396 64.11 -0.2341 -0.0280 0.2061 856.5523 0.122893 -396.028474 -396.021600 -396.020656 -396.059601 26.057 -1457.899817 -1466.917122 -1475.214673 -1356.436632 12297 gdb_12298 N=C1NCCOC1=O 3.15275 2.361400 1.406020 5.0203 60.13 -0.2445 -0.0464 0.1981 831.1031 0.109940 -415.898887 -415.892140 -415.891196 -415.930040 25.092 -1388.853747 -1397.062192 -1404.766748 -1294.144441 12298 gdb_12299 N=C1OCCCC1=O 3.00241 2.284020 1.359080 5.0918 63.55 -0.2544 -0.0639 0.1905 870.1483 0.119911 -399.825590 -399.818499 -399.817555 -399.857764 26.074 -1491.463391 -1500.345154 -1508.642705 -1391.017398 12299 gdb_12300 N=C1OCCNC1=O 3.07842 2.369720 1.405140 6.0435 60.77 -0.2566 -0.0361 0.2205 834.4750 0.109399 -415.893922 -415.887044 -415.886100 -415.925376 25.366 -1385.738165 -1393.864406 -1401.568962 -1291.217739 12300 gdb_12301 N=C1OCCOC1=N 3.02448 2.444610 1.458220 5.1710 61.78 -0.2616 -0.0366 0.2249 821.0453 0.108777 -415.865009 -415.858206 -415.857262 -415.896497 25.058 -1367.594997 -1375.768302 -1383.472857 -1273.095907 12301 gdb_12302 N=C1OCCOC1=O 3.14531 2.437270 1.445200 4.4360 56.05 -0.2796 -0.0596 0.2200 803.6309 0.097145 -435.768878 -435.762312 -435.761368 -435.800005 23.950 -1319.542868 -1326.976340 -1334.087899 -1231.554811 12302 gdb_12303 N=C1OCOCC1=O 3.10643 2.362800 1.414690 3.7198 56.20 -0.2627 -0.0769 0.1858 815.2946 0.096103 -435.744712 -435.737953 -435.737009 -435.776308 24.375 -1304.378485 -1311.690848 -1318.802407 -1216.684730 12303 gdb_12304 C1CCC(=O)C(=O)C1 2.85276 2.170410 1.346400 4.6639 65.04 -0.2326 -0.0695 0.1631 901.4333 0.131068 -383.785182 -383.777877 -383.776933 -383.817177 27.063 -1614.711179 -1624.347835 -1633.238382 -1507.775488 12304 gdb_12305 C1CC(=O)C(=O)NC1 3.01112 2.225400 1.339620 6.0137 62.52 -0.2392 -0.0591 0.1800 877.4563 0.120666 -399.854777 -399.847674 -399.846730 -399.886573 26.237 -1509.778496 -1518.652729 -1526.950280 -1409.095305 12305 gdb_12306 C1CC(=O)C(=O)OC1 3.01716 2.292370 1.367840 5.7750 58.28 -0.2566 -0.0780 0.1786 851.9065 0.107700 -419.724495 -419.717525 -419.716581 -419.756470 25.261 -1440.296307 -1448.365446 -1456.070001 -1346.463004 12306 gdb_12307 C1CNCC(=O)C1=O 2.98018 2.202270 1.335400 4.9761 61.78 -0.2346 -0.0804 0.1543 879.4472 0.119682 -399.819729 -399.812549 -399.811605 -399.851786 26.389 -1487.785561 -1496.611475 -1504.909027 -1387.266149 12307 gdb_12308 C1COCC(=O)C1=O 3.02759 2.218070 1.343920 3.7008 58.20 -0.2421 -0.0904 0.1517 858.8177 0.106938 -419.696699 -419.689646 -419.688702 -419.728650 25.557 -1422.854067 -1430.871122 -1438.575678 -1329.005704 12308 gdb_12309 C1C(=O)C(=O)OCO1 3.12302 2.370230 1.421020 4.4649 51.03 -0.2660 -0.0916 0.1744 798.1861 0.083844 -455.642499 -455.635841 -455.634897 -455.674024 23.570 -1252.509847 -1258.997035 -1265.515598 -1171.509102 12309 gdb_12310 C1CNC(=O)C(=O)N1 3.09347 2.304830 1.376760 6.9042 59.59 -0.2441 -0.0345 0.2096 843.8268 0.110021 -415.922024 -415.915103 -415.914159 -415.953385 25.586 -1403.372423 -1411.471681 -1419.176237 -1308.793639 12310 gdb_12311 C1COC(=O)C(=O)N1 3.09008 2.378140 1.417720 6.7076 55.62 -0.2605 -0.0508 0.2097 815.7771 0.097163 -435.793366 -435.786601 -435.785657 -435.824697 24.554 -1334.909308 -1342.217906 -1349.329465 -1247.049263 12311 gdb_12312 C1COC(=O)C(=O)O1 3.07360 2.462440 1.466650 5.8405 51.62 -0.2799 -0.0689 0.2110 786.6615 0.084514 -455.663971 -455.657446 -455.656502 -455.695114 23.323 -1265.983720 -1272.554367 -1279.072930 -1184.743267 12312 gdb_12313 CC1=C(CCCC1)C 2.69173 1.954780 1.206200 0.0335 85.52 -0.2165 0.0378 0.2542 1077.1884 0.201249 -313.106425 -313.097732 -313.096788 -313.139207 33.190 -2088.617898 -2102.716143 -2115.164667 -1942.575219 12313 gdb_12314 CC1=C(COCC1)C 2.78966 2.010090 1.236780 1.3987 78.50 -0.2250 0.0303 0.2553 1022.7229 0.177139 -349.023283 -349.014779 -349.013835 -349.056000 31.676 -1900.112312 -1912.551423 -1923.813955 -1767.143783 12314 gdb_12315 CC1=CCCCC1=O 3.04054 2.045340 1.285770 3.2407 75.39 -0.2349 -0.0424 0.1925 962.3192 0.154793 -347.857093 -347.849396 -347.848451 -347.889004 29.117 -1796.169211 -1807.337617 -1817.413529 -1676.065871 12315 gdb_12316 CC1=CCCNC1=O 3.11772 2.119520 1.319130 3.7195 71.61 -0.2382 -0.0247 0.2135 927.6248 0.144123 -363.921701 -363.914137 -363.913193 -363.953407 28.466 -1688.107142 -1698.469825 -1707.953369 -1574.252536 12316 gdb_12317 CC1=CCCOC1=N 3.10088 2.175280 1.339460 3.0877 73.59 -0.2438 -0.0254 0.2185 919.5522 0.143731 -363.895274 -363.887838 -363.886894 -363.926854 28.169 -1671.523961 -1681.966966 -1691.450509 -1557.590290 12317 gdb_12318 CC1=CCCOC1=O 3.13632 2.177270 1.352210 4.4519 67.82 -0.2619 -0.0391 0.2228 899.7058 0.131390 -383.795426 -383.788066 -383.787122 -383.827011 27.336 -1621.139381 -1630.741524 -1639.632071 -1513.946411 12318 gdb_12319 CC1=CCNCC1=O 3.12871 2.077880 1.302990 3.4980 72.24 -0.2249 -0.0438 0.1810 934.2722 0.143242 -363.890860 -363.883235 -363.882291 -363.922718 28.494 -1668.754136 -1679.078542 -1688.562086 -1554.994912 12319 gdb_12320 CC1=CCOCC1=O 3.18061 2.085050 1.312720 3.0065 68.45 -0.2345 -0.0526 0.1820 913.6645 0.130467 -383.768567 -383.761025 -383.760081 -383.800457 27.675 -1604.285117 -1613.773053 -1622.663600 -1497.283537 12320 gdb_12321 CC1=CNCCC1=O 3.09811 2.101240 1.305160 4.8492 73.44 -0.2075 -0.0249 0.1826 930.5555 0.143942 -363.908840 -363.901229 -363.900284 -363.940555 28.678 -1680.036748 -1690.369939 -1699.852855 -1566.187790 12321 gdb_12322 C1CC(=O)C(=NC1)N 3.10968 2.198810 1.348860 1.0807 67.90 -0.2283 -0.0560 0.1722 889.6474 0.132504 -379.965348 -379.958069 -379.957125 -379.996675 28.024 -1566.891856 -1576.544199 -1585.434746 -1459.176798 12322 gdb_12323 C1CN=C(C(=O)N1)N 3.19516 2.271840 1.388880 1.9648 64.24 -0.2285 -0.0271 0.2014 855.3716 0.122164 -396.034244 -396.027188 -396.026244 -396.065258 27.144 -1461.520544 -1470.423642 -1478.721193 -1359.986451 12323 gdb_12324 NC1=NCCOC1=N 3.16900 2.334130 1.414860 1.0787 65.89 -0.2324 -0.0303 0.2022 847.0920 0.121696 -396.007666 -396.000720 -395.999776 -396.038641 26.797 -1444.842610 -1453.814734 -1462.112285 -1343.284043 12324 gdb_12325 C1COC(=O)C(=N1)N 3.19608 2.342960 1.425970 1.9965 60.50 -0.2433 -0.0450 0.1984 828.0618 0.109447 -415.906226 -415.899388 -415.898444 -415.937116 25.959 -1393.459036 -1401.610377 -1409.314933 -1298.584695 12325 gdb_12326 CC1C=CCCC1=O 2.73004 2.163730 1.414740 2.6597 73.35 -0.2344 -0.0118 0.2226 924.7665 0.154584 -347.844524 -347.836792 -347.835848 -347.876768 29.107 -1788.282051 -1799.428493 -1809.505033 -1668.387671 12326 gdb_12327 CC1C=CCNC1=O 2.94304 2.203810 1.360270 3.5092 70.68 -0.2387 0.0135 0.2521 911.2822 0.143965 -363.913951 -363.906341 -363.905397 -363.946273 28.322 -1683.243947 -1693.577765 -1703.061309 -1569.775887 12327 gdb_12328 CC1C=CCOC1=N 2.81033 2.289400 1.444070 2.9337 71.61 -0.2508 0.0121 0.2629 892.3745 0.143177 -363.881658 -363.873936 -363.872992 -363.914574 28.267 -1662.979799 -1673.243336 -1682.726879 -1549.884479 12328 gdb_12329 CC1C=CCOC1=O 2.96792 2.260550 1.375950 4.0563 66.81 -0.2606 0.0033 0.2639 889.1337 0.130910 -383.784211 -383.776637 -383.775693 -383.817353 27.375 -1614.101868 -1623.569723 -1632.460271 -1507.885929 12329 gdb_12330 CC1N=COCC1=O 2.90928 2.286690 1.443000 1.3947 62.02 -0.2385 -0.0358 0.2027 852.7341 0.118957 -399.824357 -399.816816 -399.815872 -399.857402 26.667 -1490.689673 -1499.289056 -1507.586607 -1390.790240 12330 gdb_12331 CN1C=CCCC1=O 3.17836 2.171800 1.348470 2.8777 71.75 -0.2115 -0.0016 0.2099 909.0287 0.143800 -363.915232 -363.907628 -363.906684 -363.947256 28.120 -1684.047786 -1694.385369 -1703.868913 -1570.392728 12331 gdb_12332 CN1C=CCNC1=O 3.30225 2.221560 1.351150 3.0371 68.47 -0.2036 0.0137 0.2173 886.9401 0.132398 -379.974037 -379.966129 -379.965185 -380.007694 27.735 -1572.344281 -1581.601922 -1590.492469 -1466.091320 12332 gdb_12333 CN1C=CCOC1=O 3.30434 2.308880 1.399990 4.1963 64.39 -0.2211 -0.0016 0.2195 853.1929 0.119823 -399.845225 -399.837731 -399.836787 -399.877667 26.501 -1503.784530 -1512.413407 -1520.710958 -1403.506710 12333 gdb_12334 NC1C=CCOC1=O 3.11549 2.253630 1.365820 3.4158 62.73 -0.2465 -0.0053 0.2412 865.0557 0.120235 -399.828442 -399.821117 -399.820173 -399.860566 26.849 -1493.253047 -1501.987972 -1510.285524 -1392.775678 12334 gdb_12335 OC1C=CCCC1=O 2.62675 2.269690 1.525530 4.0745 66.29 -0.2320 -0.0213 0.2107 861.4006 0.131102 -383.763768 -383.756239 -383.755295 -383.795769 27.961 -1601.273701 -1610.769795 -1619.660342 -1494.341775 12335 gdb_12336 OC1C=CCNC1=O 3.20206 2.210890 1.360690 4.1527 62.82 -0.2463 0.0053 0.2516 862.7181 0.120624 -399.839322 -399.832279 -399.831335 -399.870775 26.666 -1500.080345 -1508.992228 -1517.289779 -1399.181918 12336 gdb_12337 OC1C=CCOC1=N 3.21896 2.248740 1.400910 3.2855 63.50 -0.2599 -0.0040 0.2559 849.3047 0.119798 -399.809232 -399.802213 -399.801269 -399.840621 26.654 -1481.198599 -1490.125542 -1498.423094 -1380.260011 12337 gdb_12338 OC1C=CCOC1=O 3.24422 2.265920 1.405350 3.7708 58.69 -0.2636 -0.0120 0.2516 831.7686 0.107576 -419.709598 -419.702697 -419.701753 -419.740973 25.741 -1430.948306 -1439.060742 -1446.765298 -1336.738497 12338 gdb_12339 CC1CC=CCC1=O 2.99522 2.087600 1.330680 2.5983 72.89 -0.2357 -0.0109 0.2248 940.2492 0.154202 -347.846738 -347.838984 -347.838040 -347.878838 29.253 -1789.671356 -1800.803993 -1810.880532 -1669.686615 12339 gdb_12340 CC1CC=CNC1=O 3.07106 2.188580 1.332960 2.8557 70.40 -0.2166 -0.0026 0.2140 910.7283 0.143841 -363.921144 -363.913649 -363.912705 -363.952802 28.552 -1687.757619 -1698.163601 -1707.647144 -1573.872893 12340 gdb_12341 CC1CN=COC1=O 2.93020 2.304660 1.628290 2.1837 61.32 -0.2766 -0.0273 0.2493 810.8248 0.119827 -399.847998 -399.840856 -399.839911 -399.879466 26.171 -1505.524613 -1514.374372 -1522.671296 -1404.635598 12341 gdb_12342 CC1OC=NCC1=O 2.86512 2.325720 1.509270 1.7271 61.54 -0.2383 -0.0353 0.2030 836.3289 0.118781 -399.826916 -399.819373 -399.818429 -399.860135 26.721 -1492.295468 -1500.893596 -1509.191148 -1392.505222 12342 gdb_12343 CN1CC=CCC1=O 3.13436 2.189510 1.320410 3.4385 70.94 -0.2362 0.0154 0.2516 915.7388 0.143464 -363.909876 -363.902167 -363.901222 -363.942221 28.062 -1680.686848 -1690.958542 -1700.441458 -1567.233220 12343 gdb_12344 CN1CC=CNC1=O 3.21401 2.295720 1.361840 3.0377 67.58 -0.2079 0.0151 0.2230 877.4043 0.132311 -379.975206 -379.967393 -379.966449 -380.008529 27.815 -1573.077839 -1582.395093 -1591.285640 -1466.615290 12344 gdb_12345 NC1CN=COC1=O 3.17863 2.294460 1.399480 0.8572 57.97 -0.2582 -0.0313 0.2268 831.0703 0.108880 -415.893273 -415.886181 -415.885237 -415.924737 25.842 -1385.330912 -1393.322866 -1401.027422 -1290.816761 12345 gdb_12346 OC1CC=CCC1=O 3.12190 2.132980 1.360440 2.8022 65.76 -0.2552 -0.0273 0.2278 884.2530 0.131163 -383.774813 -383.767657 -383.766713 -383.806216 27.420 -1608.204538 -1617.934693 -1626.825240 -1500.897362 12346 gdb_12347 OC1CC=CNC1=O 3.21230 2.236250 1.371960 3.5883 63.14 -0.2288 -0.0152 0.2136 853.0090 0.120797 -399.848134 -399.841229 -399.840285 -399.879090 26.731 -1505.609954 -1514.608433 -1522.905985 -1404.399655 12347 gdb_12348 OC1CN=CNC1=N 3.27375 2.235950 1.385290 4.0405 64.29 -0.2475 -0.0184 0.2291 845.4506 0.121394 -396.001485 -395.994530 -395.993586 -396.032507 26.707 -1440.963977 -1449.930453 -1458.228005 -1339.434903 12348 gdb_12349 OC1CN=CNC1=O 3.28657 2.255120 1.392040 2.6632 59.00 -0.2597 -0.0328 0.2268 826.8278 0.109241 -415.903218 -415.896415 -415.895471 -415.934187 25.650 -1391.571489 -1399.744793 -1407.449349 -1296.746721 12349 gdb_12350 OC1CN=COC1=O 3.29606 2.314100 1.424840 1.2377 54.52 -0.2768 -0.0410 0.2359 802.3532 0.096319 -435.773484 -435.766788 -435.765844 -435.804438 24.727 -1322.433174 -1329.785070 -1336.896629 -1234.336558 12350 gdb_12351 CC1CC=CCC1C 2.75448 1.946990 1.456250 0.2201 82.42 -0.2346 0.0336 0.2682 988.2450 0.201678 -313.097988 -313.089685 -313.088741 -313.130010 32.731 -2083.323605 -2097.666578 -2110.115102 -1936.804018 12351 gdb_12352 CC1CC=CCC1O 2.91056 1.979120 1.496840 1.4784 75.47 -0.2446 0.0220 0.2666 935.3141 0.178359 -349.026763 -349.018793 -349.017848 -349.058500 31.348 -1902.296044 -1915.070244 -1926.332148 -1768.712555 12352 gdb_12353 CC1CN=COC1C 2.90989 2.083700 1.502640 2.3569 71.11 -0.2422 0.0331 0.2753 910.5763 0.166771 -365.087169 -365.079272 -365.078328 -365.119046 30.047 -1791.597181 -1803.528009 -1814.197545 -1664.478918 12353 gdb_12354 CC1OC=NCC1O 3.08151 2.138190 1.578930 1.4921 64.42 -0.2495 0.0172 0.2668 851.8306 0.142913 -401.014187 -401.006409 -401.005464 -401.046202 28.894 -1609.467086 -1619.694855 -1629.177771 -1495.550357 12354 gdb_12355 OC1CC=CCC1O 2.98252 2.019780 1.513960 2.2641 68.10 -0.2514 0.0158 0.2671 884.8187 0.155260 -384.954115 -384.946569 -384.945625 -384.985575 29.728 -1720.375537 -1731.638068 -1741.714608 -1599.733167 12355 gdb_12356 CC1CCC=CC1=O 2.77712 2.165200 1.490930 3.5533 74.00 -0.2331 -0.0471 0.1859 899.8809 0.155166 -347.849595 -347.842055 -347.841111 -347.881292 28.817 -1791.464149 -1802.731073 -1812.807613 -1671.226522 12356 gdb_12357 CC1CNC=CC1=O 3.10427 2.142100 1.322130 5.0692 72.15 -0.2157 -0.0257 0.1900 914.0554 0.144071 -363.906277 -363.898799 -363.897855 -363.937819 28.498 -1678.428443 -1688.845092 -1698.328636 -1564.470926 12357 gdb_12358 CC1NCC=CC1=O 2.82772 2.220020 1.522720 3.1222 70.36 -0.2140 -0.0508 0.1632 870.2413 0.143809 -363.886178 -363.878726 -363.877782 -363.917814 28.295 -1665.816139 -1676.249104 -1685.732647 -1551.917608 12358 gdb_12359 CC1OCC=CC1=O 2.87810 2.281650 1.525860 3.2419 67.22 -0.2336 -0.0564 0.1772 850.4629 0.130710 -383.765064 -383.757696 -383.756752 -383.796701 27.502 -1602.086953 -1611.684075 -1620.574623 -1494.926613 12359 gdb_12360 CN1CCC=CC1=O 3.17392 2.183320 1.346380 4.0169 71.61 -0.2319 -0.0293 0.2026 907.5683 0.144054 -363.910936 -363.903415 -363.902471 -363.942691 27.875 -1681.352007 -1691.741674 -1701.225217 -1567.528150 12360 gdb_12361 OC1CCC=CC1=O 2.89723 2.224660 1.516430 2.5571 67.51 -0.2351 -0.0547 0.1804 851.2648 0.131726 -383.773664 -383.766418 -383.765474 -383.805239 27.435 -1607.483530 -1617.157209 -1626.047756 -1500.284285 12361 gdb_12362 OC1CNC=CC1=O 3.27467 2.184380 1.362850 5.1203 65.12 -0.2250 -0.0389 0.1860 855.0505 0.121117 -399.835108 -399.828257 -399.827313 -399.865933 26.538 -1497.436022 -1506.468386 -1514.765938 -1396.143519 12362 gdb_12363 CC1C=CCCC1O 2.83346 2.006470 1.379330 1.4297 76.18 -0.2390 0.0297 0.2686 960.8758 0.178284 -349.024405 -349.016305 -349.015361 -349.056356 31.537 -1900.816377 -1913.509002 -1924.771533 -1767.367176 12363 gdb_12364 CC1CCC=CC1C 2.73991 1.973370 1.350920 0.1952 83.24 -0.2353 0.0330 0.2684 1015.0169 0.201857 -313.097911 -313.089645 -313.088701 -313.129931 32.672 -2083.275287 -2097.641478 -2110.090001 -1936.754445 12364 gdb_12365 CC1CCC=CC1O 2.84676 2.005100 1.381100 1.7555 76.10 -0.2480 0.0144 0.2625 963.3501 0.178318 -349.025717 -349.017625 -349.016681 -349.057687 31.501 -1901.639669 -1914.337314 -1925.599845 -1768.202390 12365 gdb_12366 CC1COC=NC1C 2.96931 2.078410 1.533730 2.0410 71.28 -0.2444 0.0249 0.2693 902.0435 0.166709 -365.084522 -365.076594 -365.075650 -365.116463 30.028 -1789.936165 -1801.847540 -1812.517076 -1662.858062 12366 gdb_12367 CC1N=COCC1O 3.10919 2.108330 1.564230 1.4048 64.47 -0.2485 0.0147 0.2632 855.6710 0.142955 -401.010975 -401.003156 -401.002211 -401.043242 28.895 -1607.451527 -1617.653569 -1627.136485 -1493.692931 12367 gdb_12368 CC1OCC=CC1C 2.81281 2.120930 1.440160 1.0472 76.57 -0.2406 0.0250 0.2657 946.5739 0.177706 -349.019033 -349.011009 -349.010064 -349.050871 31.169 -1897.445399 -1910.185714 -1921.447618 -1763.925289 12368 gdb_12369 CC1OCC=CC1O 2.93783 2.151070 1.469450 1.8073 69.27 -0.2424 0.0095 0.2519 896.7856 0.154214 -384.946158 -384.938373 -384.937429 -384.977914 29.861 -1715.382448 -1726.495005 -1736.571544 -1594.925820 12369 gdb_12370 OC1CCC=CC1O 2.96793 2.034760 1.404290 2.7140 68.79 -0.2508 0.0032 0.2539 909.8828 0.155415 -384.954299 -384.946782 -384.945837 -384.985705 29.691 -1720.490999 -1731.771728 -1741.847640 -1599.814743 12370 gdb_12371 CC1=CCCCC1O 2.75510 2.019540 1.349950 1.5294 77.02 -0.2377 0.0222 0.2599 981.4125 0.178275 -349.030348 -349.022190 -349.021246 -349.062432 31.607 -1904.545663 -1917.201892 -1928.464424 -1771.179921 12371 gdb_12372 CC1=CCOCC1O 2.90242 2.072510 1.408720 1.7539 70.03 -0.2406 0.0162 0.2568 922.9674 0.154400 -384.947299 -384.939471 -384.938527 -384.979145 29.791 -1716.098436 -1727.184010 -1737.260549 -1595.698284 12372 gdb_12373 CC1CCCC=C1C 2.77643 1.927590 1.239210 0.2159 84.48 -0.2249 0.0340 0.2589 1060.0840 0.201738 -313.103226 -313.094880 -313.093936 -313.135478 32.787 -2086.610497 -2100.926487 -2113.375011 -1940.235238 12373 gdb_12374 CC1COCC=C1C 2.89874 1.975130 1.266330 1.3800 77.40 -0.2329 0.0269 0.2597 1007.0009 0.177687 -349.019518 -349.011378 -349.010434 -349.051646 31.263 -1897.749741 -1910.417265 -1921.679797 -1764.411608 12374 gdb_12375 CC1OCCC=C1C 2.82453 2.058080 1.308750 1.0931 77.84 -0.2335 0.0272 0.2607 993.7366 0.177469 -349.023948 -349.015778 -349.014834 -349.056108 31.396 -1900.529606 -1913.178305 -1924.440836 -1767.211554 12375 gdb_12376 CC1CCCCC1=O 2.86462 1.986270 1.287150 2.8632 74.66 -0.2332 -0.0091 0.2242 994.0905 0.178537 -349.055240 -349.047299 -349.046355 -349.087361 30.524 -1920.165617 -1932.958016 -1944.220547 -1786.823092 12376 gdb_12377 CC1CCCNC1=O 2.92047 2.045720 1.288060 3.6911 71.80 -0.2349 0.0310 0.2659 970.4567 0.168012 -365.122167 -365.114341 -365.113397 -365.154355 29.751 -1813.558741 -1825.534123 -1836.203658 -1686.635633 12377 gdb_12378 CC1CCCOC1=N 2.90488 2.106230 1.306670 2.9933 72.72 -0.2544 0.0220 0.2764 961.7727 0.167362 -365.092021 -365.084254 -365.083310 -365.124098 29.629 -1794.641855 -1806.654259 -1817.323795 -1667.649093 12378 gdb_12379 CC1CCCOC1=O 2.92216 2.105080 1.310590 4.2778 67.83 -0.2570 0.0118 0.2689 945.3049 0.155078 -384.993545 -384.985841 -384.984897 -385.025793 28.780 -1745.118217 -1756.281602 -1766.358141 -1624.970324 12379 gdb_12380 CC1CCNCC1=O 2.93263 2.021900 1.293380 3.2187 71.53 -0.2222 -0.0117 0.2106 968.7460 0.167054 -365.089682 -365.081820 -365.080876 -365.121781 29.895 -1793.174111 -1805.126902 -1815.796438 -1666.195155 12380 gdb_12381 CC1CCOCC1=O 2.97685 2.029800 1.298730 2.7960 67.84 -0.2315 -0.0210 0.2105 949.1463 0.154233 -384.967402 -384.959620 -384.958676 -384.999553 29.111 -1728.713249 -1739.827688 -1749.904228 -1608.504487 12381 gdb_12382 CC1COCCC1=O 2.96492 2.054020 1.321530 1.5274 67.85 -0.2417 -0.0171 0.2245 939.2642 0.154568 -384.971617 -384.963886 -384.962942 -385.003657 28.985 -1731.358199 -1742.504642 -1752.581181 -1611.079784 12382 gdb_12383 CC1COCOC1=N 3.01143 2.178270 1.345600 1.7583 65.26 -0.2646 0.0126 0.2772 907.0988 0.143706 -401.014404 -401.006931 -401.005987 -401.046273 27.886 -1609.603256 -1620.022415 -1629.505959 -1495.594910 12383 gdb_12384 CC1COCOC1=O 2.85502 2.290860 1.494970 3.3955 60.48 -0.2659 0.0045 0.2704 852.5555 0.131534 -420.914026 -420.906661 -420.905717 -420.945952 26.908 -1558.886096 -1568.484473 -1577.375021 -1451.651083 12384 gdb_12385 CC1NCCCC1=O 2.90811 2.066550 1.307110 3.1761 71.76 -0.2217 -0.0113 0.2103 963.4671 0.166920 -365.092195 -365.084332 -365.083388 -365.124301 29.973 -1794.751041 -1806.703205 -1817.372741 -1667.776477 12385 gdb_12386 CC1NCCNC1=O 2.95891 2.135570 1.328540 3.7685 68.93 -0.2276 0.0313 0.2589 933.5304 0.156651 -381.160218 -381.152569 -381.151625 -381.192144 29.078 -1688.831914 -1700.029185 -1710.105725 -1568.121773 12386 gdb_12387 CC1NCCOC1=N 2.94561 2.195760 1.338390 3.1612 69.84 -0.2340 0.0231 0.2572 928.2047 0.156090 -381.129688 -381.122090 -381.121146 -381.161588 28.894 -1669.674065 -1680.903338 -1690.979878 -1548.947608 12387 gdb_12388 CC1NCCOC1=O 2.95749 2.196140 1.352800 4.4584 64.97 -0.2400 0.0120 0.2520 908.9233 0.143808 -401.031457 -401.023953 -401.023009 -401.063394 28.035 -1620.304167 -1630.703873 -1640.187417 -1506.338492 12388 gdb_12389 CC1OCCCC1=O 2.90824 2.127380 1.327140 2.7010 68.18 -0.2296 -0.0198 0.2098 938.9512 0.154080 -384.971381 -384.963589 -384.962645 -385.003555 29.220 -1731.210107 -1742.318272 -1752.394811 -1611.015778 12389 gdb_12390 CC1OCCNC1=O 2.94297 2.202510 1.361680 3.3869 65.22 -0.2345 0.0262 0.2607 905.9500 0.143728 -401.039882 -401.032285 -401.031341 -401.071859 28.382 -1625.590930 -1635.932278 -1645.415822 -1511.650356 12390 gdb_12391 CC1OCCOC1=N 2.93566 2.262730 1.363800 2.6348 66.27 -0.2541 0.0171 0.2712 903.0668 0.143170 -401.009214 -401.001667 -401.000723 -401.041229 28.172 -1606.346484 -1616.719208 -1626.202751 -1492.429755 12391 gdb_12392 CC1OCCOC1=O 2.92862 2.269470 1.391250 3.4469 61.31 -0.2518 0.0059 0.2576 880.6504 0.130901 -420.910822 -420.903382 -420.902438 -420.942802 27.305 -1556.875557 -1566.426871 -1575.317419 -1449.674429 12392 gdb_12393 CC1OCOCC1=O 3.00019 2.184330 1.350170 1.9335 60.74 -0.2377 -0.0328 0.2048 891.7779 0.130192 -420.890041 -420.882510 -420.881565 -420.922144 27.550 -1543.835292 -1553.329504 -1562.219424 -1436.711348 12393 gdb_12394 CN1CCCCC1=O 2.99598 2.066480 1.297700 3.6875 72.58 -0.2317 0.0337 0.2654 964.2330 0.167729 -365.116932 -365.109018 -365.108074 -365.149259 29.427 -1810.273731 -1822.193892 -1832.863428 -1683.437847 12394 gdb_12395 CN1CCCNC1=O 3.08639 2.140430 1.329840 3.9897 69.26 -0.2254 0.0602 0.2857 929.8400 0.156570 -381.175749 -381.167809 -381.166865 -381.208204 28.995 -1698.577757 -1709.592422 -1719.668962 -1578.199568 12395 gdb_12396 CN1CCCOC1=O 3.08725 2.210720 1.364350 5.0219 65.47 -0.2397 0.0551 0.2949 901.2902 0.144105 -401.049534 -401.041881 -401.040937 -401.081765 27.652 -1631.647647 -1641.953855 -1651.437398 -1517.866460 12396 gdb_12397 CN1CCNCC1=O 3.06076 2.088020 1.314000 3.6040 68.83 -0.2148 0.0311 0.2459 936.5267 0.156532 -381.152584 -381.144785 -381.143841 -381.184767 28.794 -1684.041511 -1695.144655 -1705.221195 -1563.492639 12397 gdb_12398 CN1CCOCC1=O 3.12605 2.115280 1.330890 3.5020 65.63 -0.2359 0.0273 0.2632 912.7060 0.143707 -401.031240 -401.023576 -401.022632 -401.063310 27.899 -1620.167997 -1630.467302 -1639.950846 -1506.285781 12398 gdb_12399 NC1CCCOC1=O 2.95187 2.133380 1.320320 3.6696 64.07 -0.2433 0.0061 0.2494 917.1771 0.144486 -401.037707 -401.030171 -401.029227 -401.069651 28.227 -1624.226098 -1634.605724 -1644.089268 -1510.264816 12399 gdb_12400 NC1COCOC1=O 3.05849 2.205600 1.362370 2.4680 56.81 -0.2528 -0.0036 0.2492 863.0721 0.120703 -436.958614 -436.951320 -436.950376 -436.990404 26.581 -1438.261296 -1447.015046 -1455.312598 -1337.318315 12400 gdb_12401 OC1CCCCC1=O 2.97496 2.027180 1.319100 3.1549 67.57 -0.2558 -0.0247 0.2312 936.3370 0.155326 -384.983886 -384.976485 -384.975541 -385.015413 28.797 -1739.057107 -1750.410628 -1760.487167 -1618.456780 12401 gdb_12402 OC1CCCNC1=O 3.06143 2.086610 1.314710 4.1551 64.50 -0.2475 0.0169 0.2644 914.1199 0.144985 -401.049962 -401.042720 -401.041776 -401.081410 27.904 -1631.916221 -1642.480335 -1651.963878 -1517.643694 12402 gdb_12403 OC1CCCOC1=N 3.02384 2.145610 1.336270 3.2454 65.50 -0.2607 0.0113 0.2720 905.8709 0.144177 -401.020462 -401.013209 -401.012265 -401.051905 27.982 -1613.404705 -1623.961917 -1633.445460 -1499.129041 12403 gdb_12404 OC1CCCOC1=O 3.05054 2.149720 1.337220 3.8428 60.63 -0.2660 -0.0023 0.2637 889.9596 0.131950 -420.919865 -420.912699 -420.911754 -420.951352 27.092 -1562.550121 -1572.273373 -1581.163293 -1455.039631 12404 gdb_12405 OC1CCNCC1=O 3.05018 2.066130 1.330510 3.5014 64.45 -0.2344 -0.0270 0.2074 909.6045 0.143881 -401.017349 -401.010037 -401.009093 -401.048792 28.174 -1611.451270 -1621.971458 -1631.455002 -1497.175606 12405 gdb_12406 OC1CCOCC1=O 3.10192 2.074720 1.338660 2.3070 60.89 -0.2486 -0.0364 0.2122 889.2237 0.131121 -420.894324 -420.887111 -420.886166 -420.925755 27.346 -1546.522913 -1556.216672 -1565.106592 -1438.977283 12406 gdb_12407 OC1COCCC1=O 3.09353 2.096650 1.362930 2.2012 60.90 -0.2627 -0.0324 0.2303 879.9704 0.131526 -420.898636 -420.891519 -420.890575 -420.929932 27.152 -1549.228732 -1558.982732 -1567.873280 -1441.598389 12407 gdb_12408 OC1COCOC1=N 3.15286 2.215720 1.379910 2.1436 58.12 -0.2697 0.0014 0.2711 851.0089 0.120439 -436.940750 -436.933776 -436.932832 -436.971986 26.306 -1427.051475 -1436.006028 -1444.303580 -1325.760855 12408 gdb_12409 OC1COCOC1=O 3.15775 2.234880 1.428120 2.9003 53.21 -0.2831 -0.0067 0.2764 823.6850 0.108064 -456.838417 -456.831468 -456.830524 -456.869882 25.451 -1375.107535 -1383.189223 -1390.893779 -1280.698178 12409 gdb_12410 CC1CCCCC1C 2.61912 1.888290 1.355010 0.0798 84.20 -0.2835 0.0775 0.3610 1053.5916 0.225590 -314.305264 -314.296681 -314.295737 -314.337521 34.201 -2213.048540 -2228.992917 -2242.627432 -2053.305457 12410 gdb_12411 CC1CCCCC1O 2.73389 1.917860 1.387040 1.6231 77.16 -0.2561 0.0624 0.3185 1001.5931 0.202174 -350.233783 -350.225464 -350.224520 -350.265782 32.963 -2031.860337 -2046.192642 -2058.641166 -1885.070294 12411 gdb_12412 CC1CCCOC1C 2.70952 2.013300 1.431760 1.1561 77.65 -0.2410 0.0805 0.3216 987.3607 0.201750 -350.227839 -350.219560 -350.218616 -350.259842 32.563 -2028.130423 -2042.487829 -2054.936353 -1881.342891 12412 gdb_12413 CC1CCOCC1C 2.75739 1.933540 1.399200 1.2950 77.51 -0.2429 0.0801 0.3231 996.9684 0.201893 -350.223865 -350.215588 -350.214644 -350.255905 32.445 -2025.636703 -2039.995363 -2052.443887 -1878.872388 12413 gdb_12414 CC1CCOCC1O 2.91803 1.968110 1.454190 1.7597 70.38 -0.2475 0.0767 0.3242 938.7038 0.178730 -386.153341 -386.145487 -386.144543 -386.184978 30.894 -1845.049025 -1857.895389 -1869.157921 -1711.146762 12414 gdb_12415 CC1COCCC1O 2.85394 1.997180 1.439250 1.9723 70.52 -0.2376 0.0639 0.3016 942.8043 0.178303 -386.151437 -386.143354 -386.142410 -386.183300 31.343 -1843.854248 -1856.556913 -1867.819444 -1710.093802 12415 gdb_12416 CC1COCOC1C 2.85414 2.064150 1.476830 1.7262 70.48 -0.2558 0.0831 0.3388 932.7020 0.178182 -386.152288 -386.144333 -386.143389 -386.184078 30.704 -1844.388258 -1857.171244 -1868.433775 -1710.582004 12416 gdb_12417 CC1OCCCC1O 2.87408 2.029330 1.486160 1.7644 70.56 -0.2454 0.0774 0.3227 931.5497 0.178609 -386.156972 -386.149114 -386.148169 -386.188593 30.996 -1847.327510 -1860.171364 -1871.433268 -1713.415207 12417 gdb_12418 CC1OCCOC1C 2.80686 2.102610 1.478190 0.2107 70.86 -0.2311 0.0867 0.3178 933.1729 0.177780 -386.146049 -386.138024 -386.137080 -386.177848 31.112 -1840.473229 -1853.212290 -1864.474821 -1706.672623 12418 gdb_12419 CC1OCOCC1O 3.00832 2.096750 1.521540 1.8564 63.44 -0.2496 0.0829 0.3325 879.9329 0.154675 -422.081012 -422.073352 -422.072408 -422.112552 29.392 -1663.328694 -1674.519062 -1684.595601 -1542.480500 12419 gdb_12420 OC1CCCCC1O 2.84329 1.954800 1.426750 2.4664 70.00 -0.2500 0.0598 0.3097 943.5950 0.178948 -386.162844 -386.154895 -386.153951 -386.194530 31.497 -1851.012243 -1863.798994 -1875.061525 -1717.140728 12420 gdb_12421 OC1CCOCC1O 2.99196 2.010820 1.478000 1.6806 62.99 -0.2547 0.0712 0.3259 885.4422 0.155675 -422.080994 -422.073614 -422.072670 -422.112256 29.200 -1663.317399 -1674.683469 -1684.760009 -1542.294758 12421 gdb_12422 C1CC=CC(=O)C=C1 3.43108 1.956460 1.300490 4.1284 74.37 -0.2422 -0.0632 0.1790 917.1622 0.132505 -346.635508 -346.628540 -346.627595 -346.666991 26.372 -1657.465250 -1667.314003 -1676.203923 -1550.464297 12422 gdb_12423 C1C=CC(=O)C=CN1 3.58725 1.999860 1.342000 5.7965 71.73 -0.2162 -0.0470 0.1692 877.6563 0.121458 -362.687404 -362.680502 -362.679558 -362.718543 26.123 -1541.426285 -1550.427274 -1558.724826 -1440.586844 12423 gdb_12424 C1C=CC=CCC1=O 3.29833 2.070700 1.422300 2.5311 73.41 -0.2281 -0.0307 0.1974 871.8401 0.131657 -346.636928 -346.629924 -346.628980 -346.668606 26.644 -1658.356312 -1668.182476 -1677.073023 -1551.477724 12424 gdb_12425 C1C=CC=CNC1=O 3.60373 2.074970 1.425640 2.8842 71.10 -0.2142 -0.0244 0.1898 846.2750 0.121683 -362.715676 -362.709090 -362.708146 -362.746320 25.630 -1559.167220 -1568.366502 -1576.664053 -1458.017161 12425 gdb_12426 C1=CNC(=O)NC=C1 3.83161 2.084410 1.383430 2.0008 67.38 -0.1951 -0.0293 0.1658 838.3000 0.110545 -378.774679 -378.768029 -378.767085 -378.805582 25.351 -1447.587962 -1455.857903 -1463.562459 -1352.977802 12426 gdb_12427 C1C=CCC(=O)C=C1 3.41519 1.994690 1.360200 3.5734 72.58 -0.2308 -0.0485 0.1823 893.0875 0.131679 -346.631402 -346.624327 -346.623383 -346.662997 26.740 -1654.888698 -1664.670308 -1673.560855 -1547.958026 12427 gdb_12428 C1C=CC(=O)NC=C1 3.59358 2.020610 1.353700 3.4077 70.17 -0.2210 -0.0353 0.1857 875.0528 0.121319 -362.704499 -362.697561 -362.696617 -362.736490 25.902 -1552.153552 -1561.131950 -1569.429502 -1451.848748 12428 gdb_12429 C1C=CC(=O)NC=N1 3.75780 2.057070 1.400390 1.3814 65.80 -0.2558 -0.0504 0.2054 836.3823 0.109957 -378.760028 -378.753414 -378.752470 -378.791065 24.620 -1438.394328 -1446.686859 -1454.391414 -1343.868254 12429 gdb_12430 C1C=CC(=O)OC=N1 3.80699 2.096470 1.424660 2.9288 61.56 -0.2699 -0.0614 0.2084 814.8254 0.096540 -398.628726 -398.622061 -398.621117 -398.660215 23.976 -1368.272079 -1375.644055 -1382.755615 -1280.767204 12430 gdb_12431 N=C1OCC=CC=C1 3.77470 2.048270 1.405530 3.2326 73.71 -0.2324 -0.0597 0.1727 854.9517 0.121262 -362.676969 -362.670380 -362.669435 -362.707738 25.389 -1534.878229 -1544.075628 -1552.372552 -1433.806609 12431 gdb_12432 C1CC(=O)C=CC=C1 3.49050 1.959460 1.317820 3.4766 75.69 -0.2397 -0.0704 0.1693 904.6163 0.132469 -346.639983 -346.633069 -346.632124 -346.671318 26.328 -1660.273352 -1670.155992 -1679.045912 -1553.179529 12432 gdb_12433 C1C=CC=CC(=O)N1 3.65750 2.015620 1.392900 4.0171 70.45 -0.2342 -0.0541 0.1802 860.3562 0.121509 -362.703453 -362.696680 -362.695735 -362.734428 25.891 -1551.497177 -1560.579115 -1568.876039 -1450.554824 12433 gdb_12434 C1C=CC=CC(=O)O1 3.73977 2.073800 1.439990 4.6572 66.85 -0.2507 -0.0689 0.1818 828.2158 0.109013 -382.576487 -382.570051 -382.569106 -382.607137 24.470 -1484.095808 -1492.500664 -1500.204592 -1389.687079 12434 gdb_12435 N=C1CCC=CCO1 3.43584 1.981620 1.355730 2.8085 70.87 -0.2547 -0.0043 0.2504 905.7252 0.144129 -363.869748 -363.862481 -363.861537 -363.901594 27.458 -1655.506166 -1666.055220 -1675.538764 -1541.739412 12435 gdb_12436 N=C1OCC=CCO1 3.73128 2.057130 1.413640 4.3402 64.12 -0.2563 -0.0223 0.2339 849.4944 0.119956 -399.789745 -399.782719 -399.781774 -399.821539 25.913 -1468.970331 -1477.892882 -1486.189806 -1368.285885 12436 gdb_12437 C1CC(=O)CCC=C1 3.06576 1.997990 1.351000 2.6852 73.00 -0.2362 -0.0112 0.2250 929.2497 0.155631 -347.836759 -347.829303 -347.828359 -347.868884 28.205 -1783.409443 -1794.729078 -1804.805618 -1663.440390 12437 gdb_12438 C1CC(=O)NCC=C1 3.39657 1.914370 1.332930 3.6026 69.72 -0.2363 0.0021 0.2384 916.8435 0.144567 -363.899429 -363.892094 -363.891150 -363.931278 27.777 -1674.131261 -1684.637644 -1694.121188 -1560.366389 12438 gdb_12439 C1CC(=O)OCC=C1 3.44872 1.956850 1.367370 4.3295 66.02 -0.2592 -0.0122 0.2469 888.6365 0.131826 -383.770338 -383.763227 -383.762283 -383.802117 26.638 -1605.396435 -1615.154828 -1624.045375 -1498.325202 12439 gdb_12440 C1CN=COCC1=O 3.53587 1.990430 1.368450 1.1782 62.10 -0.2493 -0.0327 0.2166 862.5670 0.119601 -399.810974 -399.803783 -399.802839 -399.843027 25.939 -1482.291720 -1491.110731 -1499.408283 -1381.769798 12440 gdb_12441 C1C=CCNC(=O)N1 3.55748 1.968170 1.369530 3.9652 65.95 -0.2336 -0.0023 0.2313 882.8409 0.133325 -379.955463 -379.948080 -379.947136 -379.987245 27.556 -1560.688929 -1570.276012 -1579.166559 -1453.259388 12441 gdb_12442 C1C=CCOC(=O)N1 3.67914 2.029360 1.400770 4.2645 62.90 -0.2521 0.0029 0.2550 854.2981 0.120902 -399.833392 -399.826336 -399.825391 -399.865546 25.826 -1496.359216 -1505.262942 -1513.559866 -1395.900673 12442 gdb_12443 C1C=CCOC(=O)O1 3.64862 2.069200 1.463200 5.6552 59.40 -0.2780 -0.0327 0.2453 823.2650 0.108062 -419.698105 -419.691289 -419.690345 -419.729591 24.842 -1423.736345 -1431.902119 -1439.606675 -1329.596190 12443 gdb_12444 N=C1CC=CCCO1 3.29332 2.028680 1.373360 2.8638 70.98 -0.2488 0.0058 0.2546 903.1540 0.144014 -363.871329 -363.864011 -363.863067 -363.903335 27.492 -1656.498258 -1667.015309 -1676.498853 -1542.831905 12444 gdb_12445 N=C1CN=COCO1 3.61947 2.110400 1.486230 2.9431 59.79 -0.2636 0.0001 0.2636 812.2427 0.109493 -415.862741 -415.856126 -415.855182 -415.893858 24.423 -1366.171807 -1374.463083 -1382.167639 -1271.439911 12445 gdb_12446 N=C1NC=NCCO1 3.80677 2.011710 1.389760 1.4426 66.09 -0.2347 -0.0013 0.2335 855.9992 0.122133 -395.998117 -395.991297 -395.990353 -396.029418 25.543 -1438.850527 -1447.901716 -1456.199268 -1337.496528 12446 gdb_12447 C1CNC(=O)CC=C1 3.27097 1.960470 1.390770 3.7897 70.07 -0.2332 0.0136 0.2468 903.7043 0.144750 -363.906958 -363.899730 -363.898786 -363.938511 27.696 -1678.855776 -1689.429303 -1698.912847 -1564.905162 12447 gdb_12448 C1COC(=O)CC=C1 3.40297 1.987240 1.356160 4.2366 66.25 -0.2455 -0.0034 0.2421 890.9656 0.131566 -383.770708 -383.763439 -383.762495 -383.802885 26.749 -1605.628614 -1615.287860 -1624.178407 -1498.807129 12448 gdb_12449 C1CC=CCC(=O)C1 2.99741 2.025080 1.375390 2.8674 73.06 -0.2273 -0.0117 0.2156 924.4954 0.155538 -347.836311 -347.828925 -347.827980 -347.868093 28.239 -1783.128319 -1794.491880 -1804.567792 -1662.944031 12449 gdb_12450 C1CC=CNC(=O)C1 3.45711 1.897330 1.298220 2.9856 72.00 -0.2167 -0.0007 0.2160 929.2776 0.145324 -363.913821 -363.906696 -363.905752 -363.945287 27.316 -1683.162371 -1693.800531 -1703.284074 -1569.157163 12450 gdb_12451 C1CC(=O)OC=NC1 3.59461 1.978790 1.361730 2.9835 63.23 -0.2603 -0.0221 0.2382 869.3243 0.120327 -399.837357 -399.830395 -399.829451 -399.868979 25.540 -1498.847290 -1507.810001 -1516.107552 -1398.054911 12451 gdb_12452 C1COC=NCC1=O 3.54023 1.947150 1.374510 2.8652 62.27 -0.2417 -0.0250 0.2167 864.8193 0.119909 -399.817594 -399.810516 -399.809571 -399.849698 25.804 -1486.445829 -1495.335749 -1503.632673 -1385.955910 12452 gdb_12453 C1C(=O)OCOC=N1 3.70143 2.090570 1.473260 3.4216 54.95 -0.2658 -0.0102 0.2556 798.0543 0.097135 -435.762829 -435.756325 -435.755381 -435.793862 23.597 -1315.747066 -1323.219443 -1330.331003 -1227.700023 12453 gdb_12454 C1C=CCNCC1=O 3.21616 1.992150 1.416210 3.1039 70.18 -0.2210 -0.0085 0.2125 894.2293 0.144011 -363.876246 -363.869053 -363.868108 -363.907807 27.610 -1659.583720 -1670.179209 -1679.662125 -1545.638126 12454 gdb_12455 C1C=CCOCC1=O 3.28015 2.024000 1.436440 2.3983 66.50 -0.2337 -0.0159 0.2177 870.1036 0.131245 -383.754927 -383.747850 -383.746906 -383.786455 26.714 -1595.725894 -1605.505622 -1614.396169 -1488.497156 12455 gdb_12456 C1C=CNC(=O)CO1 3.62211 1.986350 1.345440 3.3790 65.33 -0.2241 -0.0117 0.2124 873.5842 0.121033 -399.826848 -399.819954 -399.819010 -399.858180 25.848 -1492.252798 -1501.258179 -1509.555731 -1391.278442 12456 gdb_12457 C1COC(=O)NC=C1 3.73685 1.990190 1.374400 4.0952 64.44 -0.2244 0.0055 0.2300 864.3194 0.121641 -399.846611 -399.839822 -399.838878 -399.877769 25.586 -1504.654258 -1513.725528 -1522.023079 -1403.570716 12457 gdb_12458 C1COC(=O)NC=N1 3.82500 2.014760 1.395220 2.3958 60.38 -0.2584 -0.0129 0.2455 836.5582 0.110050 -415.902890 -415.896256 -415.895311 -415.934029 24.436 -1391.365666 -1399.645019 -1407.348947 -1296.647575 12458 gdb_12459 C1CNC(=O)NC=C1 3.62886 1.942000 1.330380 3.0371 68.05 -0.2126 0.0163 0.2290 897.0684 0.134495 -379.974048 -379.967039 -379.966095 -380.005338 26.783 -1572.351184 -1582.172955 -1591.063502 -1464.612909 12459 gdb_12460 C1CN=CNC(=O)N1 3.71890 1.969820 1.351440 1.8258 64.01 -0.2422 -0.0009 0.2413 868.1287 0.122761 -396.030941 -396.024023 -396.023079 -396.062351 25.757 -1459.447882 -1468.437576 -1476.735127 -1358.162282 12460 gdb_12461 C1CN=COC(=O)N1 3.75477 2.025350 1.404500 3.8218 59.74 -0.2561 -0.0036 0.2525 836.7466 0.109380 -415.898909 -415.892026 -415.891082 -415.930509 25.019 -1388.867552 -1396.990656 -1404.695212 -1294.438743 12461 gdb_12462 C1COC(=O)OC=N1 3.83535 2.087690 1.460290 3.5618 55.99 -0.2740 -0.0160 0.2580 802.9535 0.096612 -435.769697 -435.763100 -435.762156 -435.801009 23.717 -1320.056798 -1327.470817 -1334.582376 -1232.184830 12462 gdb_12463 N=C1OCCNC=C1 3.67749 1.950790 1.337660 5.2983 72.25 -0.2001 -0.0052 0.1949 893.8365 0.133623 -379.933621 -379.926543 -379.925599 -379.964942 26.943 -1546.982877 -1556.761350 -1565.651898 -1439.264055 12463 gdb_12464 N=C1OCOCC=C1 3.75108 1.981230 1.367560 3.1718 67.17 -0.2488 -0.0352 0.2136 868.6869 0.120979 -399.804128 -399.797389 -399.796445 -399.835282 25.300 -1477.995793 -1487.098439 -1495.395990 -1376.909741 12464 gdb_12465 C1CCC(=O)C=CC1 3.23348 1.843320 1.239170 3.7202 75.39 -0.2368 -0.0466 0.1902 978.3900 0.155901 -347.840318 -347.832963 -347.832019 -347.872335 27.989 -1785.642748 -1797.025761 -1807.102301 -1665.605924 12465 gdb_12466 C1CC(=O)C=CNC1 3.45929 1.899040 1.368650 2.7283 70.72 -0.2379 -0.0524 0.1854 903.9475 0.144276 -363.875334 -363.868066 -363.867122 -363.906985 27.659 -1659.011432 -1669.559858 -1679.043402 -1545.122313 12466 gdb_12467 C1COCC=CC1=O 3.50493 1.880800 1.287460 2.9974 68.86 -0.2424 -0.0536 0.1888 917.1144 0.131670 -383.757548 -383.750478 -383.749533 -383.789211 26.465 -1597.370595 -1607.154715 -1616.044635 -1490.226571 12467 gdb_12468 C1CNCC(=O)C=C1 3.30365 1.889570 1.267050 3.6547 71.90 -0.2145 -0.0513 0.1632 945.2866 0.144377 -363.877910 -363.870604 -363.869660 -363.909918 27.617 -1660.627895 -1671.152476 -1680.636019 -1546.962797 12468 gdb_12469 C1COCC(=O)C=C1 3.36283 1.956930 1.312630 3.4684 68.68 -0.2375 -0.0549 0.1826 909.2877 0.131754 -383.757092 -383.750028 -383.749084 -383.788726 26.476 -1597.084451 -1606.872336 -1615.762884 -1489.922229 12469 gdb_12470 C1CC=CC(=O)NC1 3.39825 1.892090 1.293910 4.4033 71.80 -0.2373 -0.0247 0.2126 936.1724 0.145096 -363.907963 -363.900712 -363.899768 -363.939689 27.498 -1679.486423 -1690.045517 -1699.529060 -1565.644368 12470 gdb_12471 C1CNC(=O)C=CN1 3.59285 1.914410 1.309550 5.9222 69.52 -0.2079 -0.0040 0.2038 903.7191 0.134049 -379.961889 -379.954628 -379.953684 -379.993426 27.347 -1564.721302 -1574.384940 -1583.275488 -1457.138021 12471 gdb_12472 C1CC=CC(=O)OC1 3.47207 1.941950 1.342690 5.0761 67.94 -0.2594 -0.0385 0.2209 901.0001 0.132428 -383.780991 -383.774031 -383.773087 -383.812360 26.219 -1612.081289 -1621.934435 -1630.824982 -1504.752777 12472 gdb_12473 C1COC(=O)C=CN1 3.68873 1.956670 1.351050 6.7560 65.92 -0.2180 -0.0164 0.2016 871.6183 0.121303 -399.836535 -399.829504 -399.828560 -399.867883 26.134 -1498.331477 -1507.250890 -1515.548442 -1397.367162 12473 gdb_12474 C1C=CC(=O)OCO1 3.74310 1.995220 1.388770 4.8330 60.93 -0.2684 -0.0492 0.2192 844.9557 0.108619 -419.703416 -419.696798 -419.695854 -419.734493 24.445 -1427.069045 -1435.359067 -1443.063622 -1332.672239 12474 gdb_12475 N=C1CCCCCO1 3.30679 1.850430 1.308070 3.3335 72.65 -0.2501 0.0264 0.2766 963.9435 0.168217 -365.080431 -365.072859 -365.071915 -365.112436 28.893 -1787.369025 -1799.503794 -1810.173330 -1660.331083 12475 gdb_12476 N=C1CCCOCO1 3.52814 1.916160 1.362220 2.9076 65.68 -0.2562 0.0208 0.2770 903.1182 0.144593 -401.006614 -400.999410 -400.998465 -401.038268 27.063 -1604.714961 -1615.302920 -1624.785836 -1490.571701 12476 gdb_12477 N=C1CCOCCO1 3.52453 1.879170 1.339670 2.1303 65.83 -0.2585 0.0183 0.2768 909.9134 0.143981 -400.996726 -400.989394 -400.988449 -401.028564 27.387 -1598.510152 -1609.017790 -1618.500706 -1484.482354 12477 gdb_12478 N=C1COCCCO1 3.48789 1.932760 1.368350 3.5613 66.12 -0.2565 0.0202 0.2767 903.6284 0.144200 -400.997818 -400.990541 -400.989597 -401.029609 27.282 -1599.195391 -1609.737543 -1619.221086 -1485.138100 12478 gdb_12479 N=C1OCCCCO1 3.26580 2.099460 1.544070 3.9615 65.37 -0.2546 0.0398 0.2943 855.6424 0.144571 -401.010704 -401.003552 -401.002608 -401.042374 26.980 -1607.281472 -1617.902062 -1627.385606 -1493.148253 12479 gdb_12480 N=C1OCCOCO1 3.47577 2.167340 1.594010 4.1636 58.67 -0.2567 0.0361 0.2929 804.4485 0.120592 -436.930975 -436.924097 -436.923153 -436.962476 25.333 -1420.917574 -1429.932369 -1438.229920 -1319.793244 12480 gdb_12481 C1CCCC(=O)CC1 2.59029 2.095630 1.408570 2.8402 74.10 -0.2334 -0.0111 0.2222 956.2836 0.179449 -349.042725 -349.034892 -349.033947 -349.075125 29.731 -1912.312342 -1925.172512 -1936.434416 -1779.144892 12481 gdb_12482 C1CCC(=O)NCC1 3.15518 1.849900 1.294940 3.8603 71.58 -0.2342 0.0357 0.2699 969.7581 0.168745 -365.116724 -365.109196 -365.108252 -365.148586 29.098 -1810.143209 -1822.305589 -1832.975124 -1683.015534 12482 gdb_12483 C1CCC(=O)OCC1 2.78855 2.226760 1.522700 2.8939 67.04 -0.2661 -0.0034 0.2628 880.8268 0.155620 -384.980094 -384.972710 -384.971766 -385.011959 28.035 -1736.677593 -1748.041781 -1758.118321 -1616.289364 12483 gdb_12484 C1CCOCC(=O)C1 3.26734 1.855640 1.306290 2.8910 67.60 -0.2328 -0.0171 0.2157 945.6445 0.155069 -384.958210 -384.950669 -384.949725 -384.990418 28.325 -1722.945186 -1734.210855 -1744.287395 -1602.772193 12484 gdb_12485 C1CC(=O)CCOC1 3.23707 1.883520 1.330620 2.1733 67.79 -0.2365 -0.0122 0.2243 933.4459 0.155299 -384.962148 -384.954639 -384.953695 -384.994214 28.202 -1725.416317 -1736.702066 -1746.778606 -1605.154217 12485 gdb_12486 C1CC(=O)OCOC1 3.30401 2.047250 1.444210 3.3923 60.76 -0.2630 0.0076 0.2706 859.9945 0.132158 -420.904973 -420.897774 -420.896830 -420.936923 26.266 -1553.205257 -1562.907801 -1571.798348 -1445.985304 12486 gdb_12487 C1COCCNC1=O 3.40054 1.867510 1.315900 2.9551 64.95 -0.2386 0.0279 0.2665 918.8899 0.144681 -401.033528 -401.026261 -401.025317 -401.065188 27.543 -1621.603738 -1632.152164 -1641.635708 -1507.464243 12487 gdb_12488 C1COCCOC1=O 3.19068 2.043910 1.398120 3.9277 61.34 -0.2614 0.0052 0.2666 876.9499 0.131746 -420.894819 -420.887475 -420.886531 -420.927254 26.442 -1546.833530 -1556.445086 -1565.335633 -1439.917919 12488 gdb_12489 C1COCOCC1=O 2.95359 2.147680 1.434550 3.2376 60.94 -0.2452 -0.0317 0.2135 866.7544 0.131437 -420.878535 -420.871171 -420.870227 -420.910925 26.546 -1536.615174 -1546.214179 -1555.104726 -1429.671325 12489 gdb_12490 C1CNCC(=O)OC1 3.34955 1.900340 1.356070 4.3070 64.18 -0.2285 0.0131 0.2417 910.3161 0.144424 -401.019613 -401.012227 -401.011283 -401.051547 27.644 -1612.871950 -1623.345703 -1632.829246 -1498.904393 12490 gdb_12491 C1CNCC(=O)CN1 3.13591 1.927550 1.331720 2.4491 68.46 -0.2124 -0.0183 0.1941 932.0720 0.156666 -381.115715 -381.108059 -381.107115 -381.148110 28.817 -1660.905881 -1672.098759 -1682.175299 -1540.490042 12491 gdb_12492 C1COCC(=O)CN1 3.18088 1.954110 1.387470 2.3842 63.79 -0.2192 -0.0218 0.1973 900.3320 0.143574 -400.994495 -400.986977 -400.986033 -401.027218 27.813 -1597.110179 -1607.501100 -1616.984644 -1483.637726 12492 gdb_12493 C1CNC(=O)COC1 3.33000 1.913550 1.315850 4.3726 65.11 -0.2337 0.0205 0.2541 921.5038 0.144663 -401.029540 -401.022274 -401.021330 -401.061198 27.506 -1619.101232 -1629.650286 -1639.133829 -1504.960482 12493 gdb_12494 C1COCC(=O)OC1 3.42561 1.951420 1.397420 4.3235 60.90 -0.2545 0.0113 0.2658 879.1536 0.131789 -420.899405 -420.892205 -420.891261 -420.931315 26.464 -1549.711287 -1559.413203 -1568.303751 -1442.466233 12494 gdb_12495 C1COCC(=O)CO1 3.38707 1.933880 1.329800 2.6650 61.20 -0.2391 -0.0259 0.2132 897.8043 0.130938 -420.877321 -420.870071 -420.869127 -420.909582 26.713 -1535.853378 -1545.523919 -1554.414467 -1428.828580 12495 gdb_12496 C1CCNC(=O)NC1 3.37086 1.885650 1.364880 3.9020 67.90 -0.2321 0.0628 0.2949 924.0904 0.157966 -381.170326 -381.162870 -381.161926 -381.202008 28.546 -1695.174775 -1706.493155 -1716.569695 -1574.311522 12496 gdb_12497 C1CCOC(=O)NC1 3.55788 1.887430 1.330680 4.6402 64.81 -0.2472 0.0393 0.2865 915.0914 0.145234 -401.048429 -401.041263 -401.040319 -401.080016 27.140 -1630.954249 -1641.566054 -1651.049598 -1516.768947 12497 gdb_12498 C1COCOC(=O)N1 3.79185 1.933630 1.369600 4.3098 57.75 -0.2551 0.0319 0.2870 860.1887 0.121638 -436.972073 -436.965282 -436.964338 -437.003294 25.323 -1446.706939 -1455.776327 -1464.073878 -1345.406906 12498 gdb_12499 C1CCOC(=O)OC1 3.36003 2.055100 1.519890 5.1456 60.55 -0.2703 0.0276 0.2980 845.6226 0.132289 -420.915622 -420.908520 -420.907576 -420.947574 26.069 -1559.887600 -1569.651013 -1578.541560 -1452.668902 12499 gdb_12500 C1COC(=O)OCO1 3.53073 2.155870 1.594640 5.0155 53.91 -0.2769 0.0221 0.2990 787.7183 0.108458 -456.837307 -456.830542 -456.829598 -456.868933 24.299 -1374.411000 -1382.608150 -1390.312705 -1280.102672 12500 gdb_12501 CC1=CC=CC=CC1 3.51935 1.930490 1.369200 0.6512 83.82 -0.2070 -0.0258 0.1812 936.0425 0.155454 -310.697128 -310.689844 -310.688900 -310.728224 28.644 -1832.465587 -1843.893781 -1853.970320 -1712.106851 12501 gdb_12502 CC1=CC=CCC=C1 3.58189 1.891900 1.341350 0.2419 83.77 -0.2093 -0.0234 0.1859 949.5587 0.155291 -310.695403 -310.688046 -310.687102 -310.726602 28.812 -1831.383134 -1842.765520 -1852.842059 -1711.089031 12502 gdb_12503 CC1=CC=CCCC1 3.38588 1.740090 1.212840 0.7373 86.25 -0.2024 -0.0147 0.1877 1041.5598 0.178954 -311.894944 -311.887066 -311.886122 -311.927382 30.370 -1956.254287 -1969.086846 -1980.349378 -1823.366706 12503 gdb_12504 CC1=CC=CCOC1 3.54705 1.832490 1.275190 1.0094 79.21 -0.2097 -0.0218 0.1879 974.8652 0.154663 -347.809623 -347.801999 -347.801055 -347.841571 28.877 -1766.381359 -1777.595573 -1787.672112 -1646.301237 12504 gdb_12505 CC1=CCC=CC=C1 3.50648 1.903430 1.359270 0.2514 83.05 -0.2123 -0.0262 0.1861 944.9674 0.155358 -310.694947 -310.687601 -310.686657 -310.726092 28.814 -1831.096990 -1842.486278 -1852.562818 -1710.769002 12505 gdb_12506 CC1=CCC=CCC1 3.17565 1.833930 1.280220 0.3402 82.02 -0.2252 0.0277 0.2529 1012.1788 0.178369 -311.885822 -311.877837 -311.876893 -311.918180 30.691 -1950.530150 -1963.295566 -1974.558097 -1817.592369 12506 gdb_12507 CC1=CCN=COC1 3.45058 1.922010 1.361990 2.3511 70.50 -0.2314 0.0014 0.2328 922.1224 0.143203 -363.864848 -363.857243 -363.856299 -363.896848 28.095 -1652.431372 -1662.768328 -1672.251872 -1538.761255 12507 gdb_12508 CC1=NCC=CCO1 3.53773 1.936800 1.306580 1.4408 72.13 -0.2353 0.0152 0.2504 940.9180 0.142421 -363.869460 -363.861654 -363.860710 -363.902044 28.488 -1655.325444 -1665.536270 -1675.019814 -1542.021791 12508 gdb_12509 CC1=CCCC=CC1 3.21349 1.793270 1.290090 0.1537 82.23 -0.2253 0.0261 0.2514 1014.9908 0.178316 -311.885869 -311.877899 -311.876955 -311.918138 30.731 -1950.559643 -1963.334471 -1974.597003 -1817.566013 12509 gdb_12510 CC1=CCOC=NC1 3.52301 1.873680 1.360900 2.1512 70.49 -0.2327 0.0004 0.2331 925.0093 0.143217 -363.865656 -363.858088 -363.857144 -363.897559 28.097 -1652.938400 -1663.298573 -1672.782117 -1539.207413 12510 gdb_12511 CC1=CCCCC=C1 3.29738 1.761810 1.221800 0.4496 84.87 -0.2067 -0.0138 0.1929 1042.0654 0.178888 -311.893215 -311.885320 -311.884376 -311.925542 30.473 -1955.169324 -1967.991216 -1979.253747 -1822.212090 12511 gdb_12512 CC1=CCOCC=C1 3.58234 1.788430 1.274800 1.1674 77.83 -0.2147 -0.0219 0.1928 980.0323 0.154615 -347.808256 -347.800646 -347.799702 -347.840049 28.963 -1765.523554 -1776.746553 -1786.823092 -1645.346168 12512 gdb_12513 CC1=CCCCCC1 3.07544 1.716560 1.220770 0.2781 84.15 -0.2226 0.0299 0.2526 1076.9351 0.202312 -313.096347 -313.088153 -313.087209 -313.128573 32.123 -2082.293863 -2096.705234 -2109.153758 -1935.902288 12513 gdb_12514 CC1=CCCCOC1 3.20128 1.783830 1.239980 1.1351 77.58 -0.2309 0.0192 0.2501 1028.2201 0.178366 -349.011946 -349.003969 -349.003025 -349.044329 30.499 -1892.998243 -1905.768051 -1917.030582 -1759.820125 12514 gdb_12515 CC1=CCCOCC1 3.29118 1.735290 1.230500 1.1051 77.64 -0.2244 0.0242 0.2486 1030.1046 0.178399 -349.014804 -349.006866 -349.005922 -349.046930 30.516 -1894.791663 -1907.585944 -1918.848476 -1761.452276 12515 gdb_12516 CC1=CCOCCC1 3.29710 1.732870 1.233780 1.5050 77.32 -0.2319 0.0174 0.2493 1029.8826 0.178351 -349.012205 -349.004247 -349.003303 -349.044516 30.485 -1893.160768 -1905.942498 -1917.205030 -1759.937469 12516 gdb_12517 CC1=CCOCOC1 3.39747 1.821130 1.252500 2.1846 70.70 -0.2400 0.0165 0.2565 980.3827 0.154488 -384.935530 -384.927771 -384.926827 -384.967876 28.811 -1708.713282 -1719.842154 -1729.918694 -1588.626885 12517 gdb_12518 CC1=NCCCCO1 3.39601 1.851470 1.298490 1.8032 73.55 -0.2346 0.0200 0.2546 980.6263 0.166723 -365.083301 -365.075385 -365.074441 -365.115599 29.740 -1789.169976 -1801.088882 -1811.758418 -1662.315894 12518 gdb_12519 CC1=NCCOCO1 3.63068 1.887970 1.327430 1.0577 66.49 -0.2406 0.0149 0.2555 928.2171 0.143223 -401.008915 -401.001389 -401.000445 -401.040782 27.874 -1606.158859 -1616.544760 -1626.028304 -1492.149259 12519 gdb_12520 CC1C=CC=CC=C1 2.82073 2.274230 1.684100 0.2683 81.85 -0.2103 -0.0330 0.1774 858.8287 0.155964 -310.689698 -310.682514 -310.681570 -310.720638 28.436 -1827.803195 -1839.294140 -1849.370679 -1707.346567 12520 gdb_12521 OC1C=CC=CC=C1 2.89317 2.338250 1.696370 1.6141 75.00 -0.2258 -0.0435 0.1823 814.5466 0.132680 -346.615612 -346.608675 -346.607731 -346.646592 27.024 -1644.980331 -1654.848537 -1663.739085 -1537.663741 12521 gdb_12522 CC1C=CCCC=C1 3.04823 1.882810 1.318620 0.0403 82.63 -0.2324 0.0243 0.2568 1000.6441 0.178856 -311.880170 -311.872259 -311.871315 -311.912890 30.406 -1946.983469 -1959.795321 -1971.057852 -1814.272846 12522 gdb_12523 CC1C=CCOC=N1 3.20906 2.027140 1.424320 1.8903 71.41 -0.2406 0.0044 0.2450 902.6006 0.143205 -363.861439 -363.853822 -363.852878 -363.894206 28.019 -1650.292194 -1660.621620 -1670.105163 -1537.103376 12523 gdb_12524 OC1C=CCCC=C1 3.27714 1.834150 1.270890 1.8596 75.00 -0.2433 0.0093 0.2526 970.0110 0.155379 -347.804792 -347.797188 -347.796244 -347.837255 29.153 -1763.349863 -1774.576627 -1784.653166 -1643.592908 12524 gdb_12525 CC1CC=CC=CC1 3.22973 1.818780 1.232200 0.6115 83.71 -0.2092 -0.0197 0.1896 1023.4655 0.178786 -311.890098 -311.882139 -311.881195 -311.925160 30.349 -1953.213379 -1965.995110 -1977.257641 -1821.972381 12525 gdb_12526 OC1CC=CC=CC1 3.30352 1.850380 1.249960 1.0712 76.42 -0.2139 -0.0230 0.1909 967.3795 0.155428 -347.815324 -347.807733 -347.806789 -347.847554 29.114 -1769.958788 -1781.193709 -1791.270249 -1650.055623 12526 gdb_12527 CC1CC=CCC=C1 3.30201 1.772280 1.219140 0.1154 82.36 -0.2308 0.0230 0.2538 1036.1852 0.178486 -311.881330 -311.873386 -311.872442 -311.914051 30.540 -1947.711380 -1960.502523 -1971.765055 -1815.001384 12527 gdb_12528 CC1OC=NCC=C1 3.52120 1.957300 1.359840 2.1958 70.34 -0.2354 -0.0032 0.2322 917.1716 0.142991 -363.864562 -363.857015 -363.856071 -363.896667 28.103 -1652.251905 -1662.625256 -1672.108800 -1538.647675 12528 gdb_12529 OC1CC=CCC=C1 2.86789 2.101940 1.491900 1.9357 74.19 -0.2376 0.0136 0.2512 899.1973 0.155363 -347.806212 -347.798579 -347.797635 -347.838530 29.143 -1764.240926 -1775.449492 -1785.526031 -1644.392982 12529 gdb_12530 CC1CCC=CC=C1 3.29779 1.795920 1.227150 0.6114 84.21 -0.2101 -0.0202 0.1899 1027.1197 0.179045 -311.889577 -311.881793 -311.880848 -311.922071 30.263 -1952.886447 -1965.777992 -1977.039896 -1820.034006 12530 gdb_12531 CC1OCC=CC=C1 3.40413 1.954820 1.313170 0.9788 77.21 -0.2169 -0.0268 0.1901 950.5423 0.154584 -347.808496 -347.800995 -347.800051 -347.840300 28.880 -1765.674157 -1776.965553 -1787.042093 -1645.503673 12531 gdb_12532 OC1CCC=CC=C1 3.31177 1.845500 1.251210 1.0471 76.43 -0.2161 -0.0237 0.1925 968.7029 0.155429 -347.813226 -347.805734 -347.804790 -347.845038 29.109 -1768.642274 -1779.939319 -1790.015858 -1648.476811 12532 gdb_12533 CC1CCC=CCC1 3.13018 1.712310 1.203680 0.2447 83.19 -0.2338 0.0246 0.2584 1073.6925 0.202344 -313.091895 -313.083721 -313.082777 -313.124151 32.067 -2079.500193 -2093.924114 -2106.372638 -1933.127443 12533 gdb_12534 CC1CCC=CCO1 3.18923 1.844910 1.246580 1.1674 77.06 -0.2405 0.0222 0.2627 1014.3951 0.178005 -349.012230 -349.004216 -349.003272 -349.044758 30.607 -1893.176455 -1905.923046 -1917.185577 -1760.089326 12534 gdb_12535 CC1CCN=COC1 3.36070 1.804740 1.252100 2.3096 72.62 -0.2395 0.0200 0.2595 989.9919 0.167030 -365.074179 -365.066292 -365.065348 -365.106562 29.501 -1783.445839 -1795.382943 -1806.052478 -1656.645095 12535 gdb_12536 CC1OCC=CCO1 3.28724 1.994510 1.316680 1.8939 70.33 -0.2459 0.0175 0.2634 945.4048 0.154009 -384.939406 -384.931699 -384.930754 -384.971417 28.993 -1711.145507 -1722.307010 -1732.382922 -1590.848894 12536 gdb_12537 OC1CCC=CCC1 3.17207 1.745670 1.217550 1.3584 76.02 -0.2384 0.0208 0.2592 1018.2449 0.178870 -349.017528 -349.009626 -349.008681 -349.049566 30.838 -1896.500998 -1909.317869 -1920.579773 -1763.106390 12537 gdb_12538 OC1CCN=COC1 3.40730 1.838640 1.266870 2.0229 65.44 -0.2448 0.0153 0.2602 935.9791 0.143567 -400.997253 -400.989668 -400.988723 -401.029319 28.255 -1598.840849 -1609.189727 -1618.672643 -1484.956123 12538 gdb_12539 CC1CC=CCCO1 3.27562 1.817960 1.251560 0.8483 77.04 -0.2314 0.0211 0.2525 1013.0386 0.178150 -349.014616 -349.006648 -349.005704 -349.046808 30.625 -1894.673692 -1907.449147 -1918.711679 -1761.375720 12539 gdb_12540 CC1CCCC=CC1 3.11523 1.721710 1.201200 0.2534 83.32 -0.2331 0.0239 0.2570 1075.3231 0.202351 -313.091764 -313.083596 -313.082652 -313.123980 32.064 -2079.417989 -2093.845676 -2106.294199 -1933.020139 12540 gdb_12541 CC1CCCN=CO1 3.34827 1.845860 1.269980 2.3449 73.19 -0.2378 0.0220 0.2598 984.5490 0.166876 -365.078498 -365.070653 -365.069709 -365.110800 29.547 -1786.156050 -1798.119509 -1808.789045 -1659.304478 12541 gdb_12542 CC1CCOC=NC1 3.39978 1.778690 1.242650 2.2825 72.86 -0.2375 0.0225 0.2601 994.8424 0.167037 -365.074247 -365.066375 -365.065431 -365.106537 29.495 -1783.488510 -1795.435026 -1806.104561 -1656.629408 12542 gdb_12543 CC1CN=COCO1 3.58609 1.899150 1.315800 1.6697 65.83 -0.2442 0.0151 0.2594 924.8657 0.143333 -401.003957 -400.996467 -400.995523 -401.035796 27.768 -1603.047669 -1613.456161 -1622.939704 -1489.020499 12543 gdb_12544 CC1COCC=CC1 3.23768 1.785120 1.224660 1.2088 76.98 -0.2408 0.0222 0.2630 1026.2031 0.178242 -349.008063 -349.000054 -348.999110 -349.040488 30.487 -1890.561625 -1903.311353 -1914.573885 -1757.409863 12544 gdb_12545 CC1OCCN=CO1 3.53821 1.964900 1.341810 1.6312 66.31 -0.2435 0.0164 0.2600 916.1128 0.143111 -401.007644 -401.000186 -400.999241 -401.039431 27.815 -1605.361295 -1615.789867 -1625.272783 -1491.301494 12545 gdb_12546 OC1CCCC=CC1 3.15585 1.755220 1.215040 1.1329 76.05 -0.2375 0.0188 0.2563 1019.8127 0.178942 -349.017545 -349.009660 -349.008716 -349.049531 30.805 -1896.511666 -1909.339205 -1920.601736 -1763.084427 12546 gdb_12547 OC1CCOC=NC1 3.44778 1.814980 1.258410 1.3402 65.61 -0.2405 0.0171 0.2576 939.4428 0.143631 -400.998665 -400.991119 -400.990174 -401.030624 28.195 -1599.726891 -1610.100243 -1619.583159 -1485.775022 12547 gdb_12548 OC1COCC=CC1 3.28657 1.817850 1.239120 0.3217 69.63 -0.2445 0.0192 0.2637 971.4918 0.154858 -384.932474 -384.924776 -384.923832 -384.964588 29.214 -1706.795615 -1717.962765 -1728.039304 -1586.563635 12548 gdb_12549 CC1CCCCC=C1 3.09431 1.727450 1.203860 0.2999 83.55 -0.2331 0.0235 0.2565 1077.8771 0.202435 -313.091450 -313.083348 -313.082404 -313.123627 31.992 -2079.220951 -2093.690054 -2106.138577 -1932.798629 12549 gdb_12550 CC1CCCOC=N1 3.36432 1.812140 1.257830 2.1432 73.32 -0.2383 0.0201 0.2584 991.6754 0.166971 -365.076047 -365.068245 -365.067301 -365.108414 29.484 -1784.618026 -1796.608468 -1807.278003 -1657.807242 12550 gdb_12551 CC1CCOCC=C1 3.33368 1.725870 1.221680 1.2413 77.42 -0.2410 0.0199 0.2610 1031.9665 0.178386 -349.007423 -348.999494 -348.998550 -349.039913 30.363 -1890.160019 -1902.959948 -1914.222480 -1757.049045 12551 gdb_12552 CC1COCCC=C1 2.77682 2.062920 1.463470 0.9661 76.67 -0.2340 0.0216 0.2556 945.1832 0.178774 -349.009645 -349.001805 -349.000861 -349.041647 30.212 -1891.554344 -1904.410121 -1915.672653 -1758.137146 12552 gdb_12553 CC1COCOC=N1 3.52276 1.901640 1.313880 1.3694 66.02 -0.2455 0.0132 0.2586 928.6205 0.143511 -401.001634 -400.994217 -400.993273 -401.033485 27.627 -1601.589966 -1612.044266 -1621.527809 -1487.570325 12553 gdb_12554 CC1OCCCC=C1 3.27256 1.813490 1.250500 1.1740 77.17 -0.2403 0.0152 0.2555 1017.2846 0.178177 -349.011742 -349.003803 -349.002859 -349.044403 30.528 -1892.870231 -1905.663884 -1916.926416 -1759.866561 12554 gdb_12555 CC1OCOCC=C1 3.49769 1.835180 1.301470 2.0142 70.68 -0.2467 0.0151 0.2618 960.1841 0.154457 -384.935407 -384.927762 -384.926818 -384.967546 28.748 -1708.636098 -1719.836507 -1729.913046 -1588.419807 12555 gdb_12556 OC1CCCCC=C1 3.13383 1.760530 1.220330 1.3813 75.98 -0.2380 0.0168 0.2548 1021.0319 0.178868 -349.015694 -349.007872 -349.006928 -349.047567 30.807 -1895.350146 -1908.217218 -1919.479750 -1761.851999 12556 gdb_12557 OC1CCOCC=C1 3.38231 1.766980 1.235810 2.0467 69.33 -0.2463 0.0073 0.2536 974.0984 0.154604 -384.930563 -384.922825 -384.921881 -384.963477 29.289 -1705.596445 -1716.738495 -1726.815034 -1585.866473 12557 gdb_12558 OC1COCCC=C1 3.28918 1.826910 1.253490 1.9191 69.38 -0.2356 0.0127 0.2483 966.9728 0.154757 -384.932457 -384.924744 -384.923800 -384.964526 29.351 -1706.784947 -1717.942684 -1728.019224 -1586.524730 12558 gdb_12559 CC1CCCCCC1 2.81181 1.705020 1.181390 0.0944 84.53 -0.2948 0.0802 0.3750 1124.7006 0.226425 -314.296451 -314.287991 -314.287047 -314.328909 33.413 -2207.518304 -2223.539863 -2237.174379 -2047.901349 12559 gdb_12560 CC1CCCCCO1 2.94602 1.797470 1.237670 1.1593 78.11 -0.2412 0.0815 0.3227 1057.9928 0.202113 -350.219273 -350.210990 -350.210045 -350.251743 32.062 -2022.755181 -2037.110077 -2049.557973 -1876.260695 12560 gdb_12561 CC1CCCCOC1 2.93686 1.770190 1.217090 1.2330 77.86 -0.2419 0.0811 0.3230 1066.0702 0.202261 -350.215076 -350.206749 -350.205805 -350.247743 31.987 -2020.121526 -2034.448811 -2046.897335 -1873.750659 12561 gdb_12562 CC1CCCOCC1 3.19786 1.666100 1.221160 1.2271 78.08 -0.2412 0.0830 0.3243 1067.2697 0.202304 -350.217462 -350.209271 -350.208327 -350.249645 31.916 -2021.618762 -2036.031389 -2048.479913 -1874.944181 12562 gdb_12563 CC1CCCOCO1 3.37028 1.751550 1.274810 2.1355 71.22 -0.2519 0.0820 0.3339 1003.8580 0.178388 -386.146277 -386.138290 -386.137346 -386.178555 30.329 -1840.616301 -1853.379207 -1864.641738 -1707.116272 12563 gdb_12564 CC1CCOCCO1 3.13891 1.851120 1.288630 0.6758 71.57 -0.2395 0.0858 0.3253 994.0236 0.178069 -386.138518 -386.130524 -386.129580 -386.170679 30.501 -1835.747459 -1848.505972 -1859.768504 -1702.174011 12564 gdb_12565 CC1CCOCOC1 3.10295 1.830990 1.265150 2.1940 70.80 -0.2529 0.0791 0.3320 1002.5266 0.178691 -386.141595 -386.133647 -386.132703 -386.173835 30.156 -1837.678304 -1850.465683 -1861.728214 -1704.154429 12565 gdb_12566 CC1COCCCO1 3.05642 1.878410 1.278810 0.8750 71.37 -0.2405 0.0853 0.3258 997.3165 0.177805 -386.135962 -386.127796 -386.126852 -386.168845 30.622 -1834.143546 -1846.794128 -1858.056659 -1701.023159 12566 gdb_12567 CC1COCCOC1 3.21026 1.794770 1.273490 1.6326 71.36 -0.2435 0.0824 0.3259 1003.6061 0.178374 -386.132945 -386.124983 -386.124039 -386.165071 30.298 -1832.250351 -1845.028945 -1856.291476 -1698.654940 12567 gdb_12568 CC1OCCCCO1 3.09438 1.929560 1.311990 1.9761 71.38 -0.2479 0.0808 0.3287 984.6986 0.178120 -386.149616 -386.141612 -386.140668 -386.181857 30.460 -1842.711554 -1855.463792 -1866.726323 -1709.188306 12568 gdb_12569 C1CCCC(CC1)O 2.85505 1.729380 1.189930 1.4605 77.20 -0.2568 0.0741 0.3310 1071.3718 0.202835 -350.221917 -350.213660 -350.212716 -350.254312 32.265 -2024.414315 -2038.785526 -2051.234050 -1877.872766 12569 gdb_12570 OC1CCCCOC1 2.97457 1.802290 1.230180 0.4679 70.60 -0.2436 0.0731 0.3166 1011.6748 0.178840 -386.139407 -386.131368 -386.130424 -386.171782 30.744 -1836.305315 -1849.035590 -1860.298121 -1702.866153 12570 gdb_12571 OC1CCCOCC1 3.24365 1.694900 1.234380 1.7080 70.88 -0.2442 0.0786 0.3228 1011.7090 0.178811 -386.142331 -386.134388 -386.133444 -386.174314 30.713 -1838.140151 -1850.930667 -1862.193198 -1704.455006 12571 gdb_12572 OC1CCOCOC1 3.14057 1.869150 1.280910 0.9449 63.61 -0.2548 0.0685 0.3233 947.9206 0.155217 -422.065471 -422.057794 -422.056850 -422.097461 28.937 -1653.576576 -1664.756277 -1674.832816 -1533.010762 12572 gdb_12573 C1COCC(CO1)O 3.25112 1.829030 1.288610 1.1584 64.04 -0.2470 0.0637 0.3107 949.5747 0.154856 -422.055820 -422.048096 -422.047152 -422.087727 29.146 -1647.520487 -1658.670694 -1668.747234 -1526.902589 12573 gdb_12574 CC1=C(C)C(=N)OC1 3.09475 2.039480 1.258040 3.4556 74.71 -0.2349 -0.0165 0.2184 962.3028 0.141954 -363.907018 -363.898803 -363.897859 -363.939662 29.647 -1678.893427 -1688.847602 -1698.331146 -1565.627425 12574 gdb_12575 CC1=C(C(=O)CC1)C 2.93124 2.003770 1.225940 3.6953 76.89 -0.2302 -0.0314 0.1988 995.1041 0.152788 -347.866292 -347.857598 -347.856654 -347.900628 30.716 -1801.941667 -1812.484445 -1822.560985 -1683.360036 12575 gdb_12576 CC1=C(C(=O)NC1)C 3.08718 2.014460 1.247190 4.1610 72.41 -0.2370 -0.0128 0.2242 964.6027 0.141633 -363.931514 -363.922795 -363.921851 -363.965647 30.398 -1694.264887 -1703.902798 -1713.386342 -1581.933246 12576 gdb_12577 CC1=C(C(=O)OC1)C 3.10803 2.044700 1.262240 4.9768 68.66 -0.2624 -0.0300 0.2324 943.3596 0.129806 -383.809397 -383.801304 -383.800359 -383.842098 28.666 -1629.906309 -1639.048488 -1647.938408 -1523.413639 12577 gdb_12578 CC1=C(CCC1=O)N 2.95124 2.066370 1.244000 5.5752 74.69 -0.2112 -0.0070 0.2042 958.1408 0.142519 -363.924854 -363.916536 -363.915592 -363.957568 30.516 -1690.085677 -1699.975219 -1709.458763 -1576.863601 12578 gdb_12579 CC1=C(CNC1=O)N 3.08593 2.080110 1.264960 5.4100 69.77 -0.2108 0.0017 0.2125 928.9661 0.131406 -379.983581 -379.975381 -379.974437 -380.016106 30.004 -1578.333227 -1587.407635 -1596.298182 -1471.369926 12579 gdb_12580 CC1=C(N)COC1=N 3.10464 2.096970 1.272840 4.7764 72.02 -0.2079 0.0026 0.2105 928.3518 0.131364 -379.958511 -379.950534 -379.949589 -379.990802 29.424 -1562.601576 -1571.815919 -1580.705839 -1455.491438 12580 gdb_12581 CC1=C(COC1=O)N 3.11297 2.110440 1.278840 6.4572 66.02 -0.2250 -0.0102 0.2148 908.1798 0.119189 -399.863199 -399.855317 -399.854373 -399.895534 28.540 -1515.063377 -1523.448780 -1531.746331 -1414.718413 12581 gdb_12582 CC1=CCC(=O)C1=O 3.47160 1.986640 1.283480 4.8786 65.73 -0.2317 -0.0916 0.1401 900.9840 0.106306 -382.590202 -382.582737 -382.581792 -382.622229 26.694 -1492.702094 -1500.461243 -1508.165171 -1399.157445 12582 gdb_12583 CC1=CNC(=N)C1=O 3.64565 2.000660 1.303110 5.8905 68.27 -0.2254 -0.0757 0.1498 890.3246 0.107406 -378.759632 -378.752012 -378.751068 -378.791621 27.361 -1438.145834 -1445.807091 -1453.511647 -1344.217149 12583 gdb_12584 CC1=CNC(=O)C1=O 3.68438 1.982370 1.299200 5.5948 62.41 -0.2388 -0.0914 0.1473 875.6199 0.095178 -398.658050 -398.650535 -398.649591 -398.690069 26.509 -1386.673153 -1393.511746 -1400.623306 -1299.500858 12584 gdb_12585 C1C(=O)C(=O)C(=N1)N 3.55158 2.094660 1.328860 3.1857 58.01 -0.2318 -0.1135 0.1182 836.1417 0.084029 -414.695268 -414.688138 -414.687194 -414.726669 25.763 -1261.423612 -1267.614616 -1274.133179 -1180.240890 12585 gdb_12586 CC1C(=O)C=CC1=O 3.27256 2.111540 1.353980 1.4711 64.83 -0.2486 -0.0944 0.1542 860.1542 0.106972 -382.596084 -382.588853 -382.587909 -382.627895 26.177 -1496.393102 -1504.299088 -1512.003643 -1402.712911 12586 gdb_12587 CN1C(=N)C=CC1=O 3.33948 2.323980 1.382220 2.6861 67.78 -0.2544 -0.0802 0.1742 838.7417 0.108736 -378.780319 -378.773158 -378.772214 -378.811822 25.925 -1451.127113 -1459.076397 -1466.780952 -1356.893459 12587 gdb_12588 CN1C(=O)C=CC1=O 3.33078 2.336970 1.385330 1.1277 61.46 -0.2692 -0.0931 0.1761 821.4655 0.096166 -398.677209 -398.670031 -398.669087 -398.709215 25.159 -1398.695598 -1405.745662 -1412.857221 -1311.515145 12588 gdb_12589 OC1C(=O)C=CC1=O 3.32709 2.213460 1.373050 3.2716 57.94 -0.2576 -0.1022 0.1553 813.0591 0.083252 -418.511252 -418.504385 -418.503441 -418.542578 24.838 -1306.827026 -1313.183692 -1319.702255 -1225.957431 12589 gdb_12590 CC1=CCC(=O)C1O 3.18414 2.025530 1.301670 2.3876 67.02 -0.2500 -0.0273 0.2227 919.9637 0.129337 -383.773207 -383.765335 -383.764391 -383.805375 29.110 -1607.196759 -1616.477617 -1625.368164 -1500.369626 12590 gdb_12591 CC1=CNC(=O)C1O 3.46387 1.956350 1.308470 3.0007 63.76 -0.2198 -0.0139 0.2059 900.8403 0.118679 -399.841507 -399.833721 -399.832777 -399.873452 28.621 -1501.451452 -1509.897096 -1518.194647 -1400.861759 12591 gdb_12592 CC1C(=O)CC=C1C 3.14060 1.904480 1.270990 2.7138 73.96 -0.2371 -0.0145 0.2226 976.3973 0.152837 -347.850474 -347.842251 -347.841307 -347.883138 30.530 -1792.015729 -1802.854065 -1812.930604 -1672.384904 12592 gdb_12593 CC1C(=O)NC=C1C 3.34917 1.893220 1.292780 3.3020 70.87 -0.2069 0.0028 0.2098 948.1364 0.142115 -363.921414 -363.913254 -363.912310 -363.953734 30.127 -1687.927046 -1697.915735 -1707.399278 -1574.457732 12593 gdb_12594 CN1C(=N)CN=C1C 3.24313 2.128540 1.316780 1.4875 71.92 -0.2156 0.0044 0.2200 925.1969 0.142896 -360.082566 -360.074374 -360.073429 -360.115244 29.412 -1628.176267 -1638.144247 -1647.627163 -1514.571410 12594 gdb_12595 CC1=CCC(=O)N1C 3.20310 2.095270 1.297350 3.5049 71.33 -0.2032 0.0063 0.2095 933.8262 0.141872 -363.921123 -363.912996 -363.912052 -363.953421 29.707 -1687.744441 -1697.753837 -1707.237381 -1574.261321 12595 gdb_12596 CC1=NCC(=O)N1C 3.25826 2.133640 1.321210 3.1411 66.85 -0.2391 -0.0074 0.2317 906.1132 0.130688 -379.985283 -379.977346 -379.976401 -380.017470 28.446 -1579.401247 -1588.640690 -1597.530610 -1472.225848 12596 gdb_12597 CN1C(=O)CN=C1N 3.28536 2.199390 1.341630 3.9366 63.57 -0.2267 0.0069 0.2336 871.7356 0.120317 -396.041088 -396.033450 -396.032506 -396.072834 27.944 -1465.815216 -1474.353103 -1482.650655 -1364.740459 12597 gdb_12598 NC1=NCC(=O)C1O 3.22629 2.149900 1.351850 1.4852 59.34 -0.2412 -0.0365 0.2047 853.9659 0.107565 -415.887119 -415.879700 -415.878756 -415.918721 27.663 -1381.469221 -1389.255980 -1396.960536 -1287.041667 12598 gdb_12599 CC1C(=N)OCC1=O 3.12575 2.123260 1.326370 1.2720 62.53 -0.2596 -0.0415 0.2182 886.1922 0.118476 -399.838822 -399.831235 -399.830291 -399.871263 27.269 -1499.766590 -1508.337108 -1516.634660 -1399.488142 12599 gdb_12600 CC1C(=O)CCC1=O 2.86918 2.139460 1.295260 2.1527 64.72 -0.2403 -0.0417 0.1987 917.6474 0.129001 -383.798124 -383.790043 -383.789098 -383.832310 28.528 -1622.832400 -1631.982109 -1640.872029 -1517.271581 12600 gdb_12601 CC1C(=O)CNC1=O 3.12850 2.091330 1.316180 2.2819 61.65 -0.2465 -0.0362 0.2102 887.9761 0.118820 -399.867035 -399.859323 -399.858379 -399.899599 27.626 -1517.470502 -1525.962581 -1534.260133 -1417.269237 12601 gdb_12602 CC1C(=O)COC1=O 3.13993 2.131800 1.330920 1.7107 57.58 -0.2619 -0.0490 0.2129 867.5252 0.106310 -419.740214 -419.732767 -419.731823 -419.772538 26.337 -1450.160121 -1457.929938 -1465.634493 -1356.545819 12602 gdb_12603 CN1C(=N)CCC1=O 3.09002 2.219560 1.323540 0.4022 67.67 -0.2539 -0.0033 0.2506 896.5326 0.132003 -379.989304 -379.981616 -379.980671 -380.022046 27.606 -1581.924461 -1591.320153 -1600.210073 -1475.097329 12603 gdb_12604 CN1C(=N)CNC1=O 3.23325 2.257670 1.353510 3.2649 64.29 -0.2415 0.0062 0.2477 865.2209 0.120920 -396.048438 -396.040831 -396.039887 -396.080421 27.296 -1470.427407 -1478.984747 -1487.282299 -1369.501369 12604 gdb_12605 CN1C(=N)COC1=N 3.25820 2.270810 1.361120 2.3061 66.05 -0.2372 0.0052 0.2424 864.8333 0.120519 -396.018404 -396.010832 -396.009888 -396.050860 26.934 -1451.580802 -1460.160105 -1468.457656 -1350.951576 12605 gdb_12606 CN1C(=N)COC1=O 3.27393 2.284400 1.368750 2.8948 60.44 -0.2605 -0.0065 0.2540 845.2376 0.108668 -415.924668 -415.917375 -415.916431 -415.956550 25.739 -1405.031557 -1412.897382 -1420.601937 -1310.779705 12606 gdb_12607 CN1C(=N)NCC1=O 3.21994 2.262040 1.353850 2.9742 64.65 -0.2415 0.0029 0.2443 865.1793 0.120820 -396.042576 -396.035026 -396.034082 -396.074471 27.343 -1466.748949 -1475.342057 -1483.639609 -1365.767691 12607 gdb_12608 CN1C(=N)OCC1=O 3.26436 2.283360 1.366720 1.0508 60.88 -0.2594 -0.0081 0.2512 845.6595 0.108443 -415.921111 -415.913818 -415.912873 -415.952898 25.914 -1402.799507 -1410.665332 -1418.369260 -1308.488042 12608 gdb_12609 CN1C(=O)CCC1=O 3.09800 2.238800 1.331740 1.4483 62.84 -0.2576 -0.0157 0.2419 876.9641 0.119601 -399.892913 -399.885193 -399.884249 -399.926076 26.803 -1533.709180 -1542.196239 -1550.493790 -1433.883793 12609 gdb_12610 CN1C(=O)CNC1=O 3.24434 2.264390 1.357120 2.0122 59.17 -0.2628 -0.0066 0.2562 846.8964 0.108388 -415.950929 -415.943269 -415.942324 -415.983455 26.524 -1421.510570 -1429.146100 -1436.850028 -1327.662834 12610 gdb_12611 CN1C(=O)COC1=O 3.28128 2.292820 1.373100 1.1778 55.38 -0.2779 -0.0213 0.2566 826.9542 0.096190 -435.825680 -435.818371 -435.817427 -435.858991 24.863 -1355.186634 -1362.153867 -1369.265426 -1268.569057 12611 gdb_12612 OC1C(=N)NCC1=O 3.13187 2.190060 1.348930 4.9292 59.72 -0.2453 -0.0355 0.2098 854.4085 0.107515 -415.880170 -415.872852 -415.871908 -415.911855 27.123 -1377.108661 -1384.958799 -1392.663354 -1282.733190 12612 gdb_12613 OC1C(=N)OCC1=O 3.15017 2.216800 1.361210 3.0033 55.75 -0.2596 -0.0482 0.2114 835.2307 0.094993 -435.755155 -435.748044 -435.747100 -435.786749 25.854 -1310.931562 -1318.023041 -1325.134601 -1223.236552 12613 gdb_12614 C1CC(=O)C(C1=O)O 2.90031 2.220650 1.353140 3.7400 58.15 -0.2476 -0.0546 0.1929 860.6874 0.105863 -419.715874 -419.708483 -419.707539 -419.747992 26.874 -1434.886552 -1442.691509 -1450.396065 -1341.142983 12614 gdb_12615 OC1C(=O)CNC1=O 3.16323 2.185600 1.351080 3.8648 54.92 -0.2565 -0.0425 0.2140 836.7211 0.095489 -435.783362 -435.776208 -435.775264 -435.814955 26.058 -1328.631708 -1335.696205 -1342.807764 -1240.936071 12615 gdb_12616 OC1C(=O)COC1=O 3.17491 2.219230 1.365690 2.2149 50.99 -0.2693 -0.0572 0.2122 817.4386 0.082821 -455.654547 -455.647579 -455.646635 -455.686029 24.907 -1260.070075 -1266.362735 -1272.881299 -1179.042348 12616 gdb_12617 CC1C=CC(=O)C1=O 3.31379 2.063810 1.359290 5.0038 64.77 -0.2320 -0.0935 0.1385 872.2613 0.106814 -382.582456 -382.575204 -382.574260 -382.614233 26.317 -1487.841409 -1495.734217 -1503.438773 -1394.139883 12617 gdb_12618 CN1C=CC(=O)C1=N 3.67960 2.091180 1.345000 4.4056 67.84 -0.2253 -0.0796 0.1457 862.0707 0.108099 -378.760395 -378.752961 -378.752017 -378.792894 26.214 -1438.624623 -1446.402597 -1454.107153 -1345.015968 12618 gdb_12619 CN1C=CC(=O)C1=O 3.68512 2.084310 1.342660 5.7581 62.74 -0.2410 -0.0930 0.1480 850.7270 0.095573 -398.649933 -398.642685 -398.641741 -398.681675 25.584 -1381.579663 -1388.585801 -1395.697360 -1294.233547 12619 gdb_12620 OC1C=CC(=O)C1=O 3.52593 2.071450 1.352260 3.4185 57.52 -0.2429 -0.1017 0.1411 827.5422 0.083137 -418.501641 -418.494684 -418.493740 -418.533110 25.023 -1300.796037 -1307.096227 -1313.614790 -1220.016175 12620 gdb_12621 CC1C(O)C=CC1=O 3.23095 2.023970 1.364150 4.0231 66.89 -0.2388 -0.0498 0.1890 888.8939 0.130199 -383.770628 -383.762753 -383.761808 -383.803888 28.764 -1605.578413 -1614.857388 -1623.747308 -1499.436521 12621 gdb_12622 CC1C=CC(=O)C1C 2.92968 2.091310 1.361170 3.4909 73.79 -0.2343 -0.0424 0.1919 933.3178 0.154109 -347.848767 -347.840884 -347.839940 -347.881032 29.787 -1790.944571 -1801.996260 -1812.072800 -1671.063370 12622 gdb_12623 CC1C=CC(=O)C1O 2.90941 2.239990 1.457740 3.0610 66.78 -0.2484 -0.0550 0.1935 864.0969 0.130710 -383.774417 -383.766920 -383.765975 -383.806102 28.236 -1607.956044 -1617.472218 -1626.362138 -1500.825825 12623 gdb_12624 CC1C=CC(=O)N1C 3.07262 2.152140 1.377340 4.1370 71.21 -0.2352 -0.0260 0.2092 908.1768 0.142654 -363.916404 -363.908494 -363.907550 -363.948530 29.019 -1684.783226 -1694.928792 -1704.412335 -1571.192175 12624 gdb_12625 OC1C=CC(=O)C1O 2.96538 2.337650 1.497840 2.0002 59.15 -0.2602 -0.0654 0.1948 810.0676 0.107525 -419.698053 -419.691015 -419.690071 -419.729384 26.513 -1423.703714 -1431.730182 -1439.434737 -1329.466295 12625 gdb_12626 CC1C=CC(C)C1=O 2.98034 1.989360 1.378500 2.3801 73.12 -0.2376 -0.0160 0.2215 948.8924 0.153067 -347.844726 -347.836513 -347.835569 -347.877553 30.328 -1788.408808 -1799.253418 -1809.329958 -1668.880266 12626 gdb_12627 CC1C=CC(O)C1=O 3.26445 1.983650 1.352260 2.4846 65.74 -0.2516 -0.0285 0.2230 906.7439 0.129643 -383.766267 -383.758453 -383.757508 -383.798491 28.884 -1602.841846 -1612.159100 -1621.049020 -1496.049854 12627 gdb_12628 CC1C=CN(C)C1=O 3.29263 2.025810 1.358810 3.0154 71.02 -0.2087 0.0002 0.2089 925.4048 0.142258 -363.914049 -363.905946 -363.905001 -363.946502 29.407 -1683.305443 -1693.329899 -1702.812815 -1569.919586 12628 gdb_12629 CC1N=CN(C)C1=N 3.30786 2.043480 1.374160 3.5084 71.35 -0.2238 -0.0020 0.2217 917.7936 0.143173 -360.072281 -360.064198 -360.063254 -360.104842 29.065 -1621.722337 -1631.758716 -1641.242259 -1508.044062 12629 gdb_12630 CC1N=CN(C)C1=O 3.35222 2.051060 1.383030 2.4420 66.62 -0.2437 -0.0143 0.2293 899.4727 0.131084 -379.977160 -379.969227 -379.968282 -380.009613 28.096 -1574.303992 -1583.545944 -1592.435864 -1467.295510 12630 gdb_12631 CN1C=CC(O)C1=O 3.40568 2.012100 1.347270 4.1438 63.86 -0.2191 -0.0217 0.1973 887.8831 0.118615 -399.830336 -399.822426 -399.821482 -399.862721 28.276 -1494.441549 -1502.809381 -1511.106933 -1394.127960 12631 gdb_12632 OC1C=CC(O)C1=O 3.47806 1.996100 1.365600 1.4688 58.40 -0.2723 -0.0420 0.2303 854.4587 0.106014 -419.687847 -419.680281 -419.679336 -419.719713 27.652 -1417.299358 -1424.994500 -1432.698428 -1323.397656 12632 gdb_12633 CC1C(O)C=CC1O 3.30152 1.829810 1.346140 1.3668 68.22 -0.2577 0.0011 0.2588 930.9706 0.153999 -384.943979 -384.935955 -384.935011 -384.976076 31.079 -1714.015106 -1724.977688 -1735.054227 -1593.772459 12633 gdb_12634 CC1C=CC(C)C1C 3.26684 1.737230 1.306470 0.2157 82.93 -0.2318 0.0272 0.2590 1038.5739 0.200665 -313.090451 -313.081917 -313.080972 -313.122727 33.689 -2078.594070 -2092.792088 -2105.239984 -1932.233870 12634 gdb_12635 CC1C=CC(C)C1O 3.35458 1.814330 1.347970 1.3887 76.33 -0.2354 0.0272 0.2626 983.6139 0.176843 -349.018970 -349.010480 -349.009535 -349.051391 32.624 -1897.405866 -1909.853762 -1921.115666 -1764.251594 12635 gdb_12636 CC1C=CC(O)C1C 2.43282 2.218990 1.535590 1.6933 75.43 -0.2508 0.0116 0.2625 931.9674 0.177333 -349.018935 -349.010514 -349.009570 -349.051233 32.479 -1897.383903 -1909.875097 -1921.137629 -1764.152447 12636 gdb_12637 CC1C=CC(O)C1O 3.27723 1.913420 1.384120 1.0658 68.93 -0.2521 0.0069 0.2591 923.5098 0.154021 -384.947594 -384.939462 -384.938518 -384.980202 30.723 -1716.283551 -1727.178362 -1737.254901 -1596.361561 12637 gdb_12638 OC1C=CC(O)C1O 2.58314 2.481590 1.754230 1.4302 60.69 -0.2601 -0.0099 0.2502 794.2801 0.131971 -420.877636 -420.870516 -420.869572 -420.908719 28.075 -1536.051043 -1545.803161 -1554.693708 -1428.287040 12638 gdb_12639 CC1=CCC(O)C1=O 3.37283 1.914970 1.276880 2.9600 67.82 -0.2447 -0.0495 0.1951 936.2174 0.130154 -383.781981 -383.774133 -383.773188 -383.814260 28.714 -1612.702523 -1621.998441 -1630.888361 -1505.945044 12639 gdb_12640 CC1CC=C(C)C1=O 3.20312 1.897520 1.278290 3.0641 74.94 -0.2332 -0.0370 0.1962 983.7296 0.153384 -347.859415 -347.851085 -347.850141 -347.892447 30.283 -1797.626287 -1808.397479 -1818.474019 -1678.226385 12640 gdb_12641 CC1CN=C(N)C1=O 3.26496 1.995570 1.326110 0.6854 67.32 -0.2366 -0.0529 0.1837 917.3701 0.131329 -379.968680 -379.960773 -379.959828 -380.001012 29.209 -1568.982716 -1578.240983 -1587.130903 -1461.898305 12641 gdb_12642 CC1=CCN(C1=O)C 3.48219 1.946450 1.278320 3.5978 72.30 -0.2350 -0.0174 0.2176 955.6552 0.142230 -363.922949 -363.914680 -363.913735 -363.955684 29.365 -1688.890273 -1698.810563 -1708.293479 -1575.681374 12642 gdb_12643 NC1=NCC(O)C1=O 3.44598 2.005810 1.319600 1.4989 60.28 -0.2477 -0.0661 0.1816 872.2935 0.107878 -415.888309 -415.880799 -415.879855 -415.920090 27.760 -1382.215957 -1389.945613 -1397.650168 -1287.900727 12643 gdb_12644 CC1=CCC(O)C1O 2.80584 2.091450 1.415390 2.0911 69.38 -0.2436 0.0179 0.2614 921.5089 0.153964 -384.955623 -384.947634 -384.946690 -384.987583 30.752 -1721.321820 -1732.306365 -1742.382905 -1600.993205 12644 gdb_12645 CC1C(O)CC=C1C 2.71538 2.028600 1.367000 1.6077 76.73 -0.2337 0.0254 0.2591 978.4562 0.176774 -349.026743 -349.018206 -349.017262 -349.059208 32.704 -1902.283493 -1914.701896 -1925.964428 -1769.156831 12645 gdb_12646 CC1CC=C(C)C1C 3.17692 1.698380 1.263590 0.2401 83.76 -0.2244 0.0345 0.2588 1066.6321 0.200236 -313.099755 -313.090861 -313.089917 -313.132535 34.091 -2084.432413 -2098.404529 -2110.853052 -1938.388479 12646 gdb_12647 CC1CC=C(C)C1O 3.26465 1.746900 1.283910 1.4049 76.84 -0.2393 0.0204 0.2597 1018.5179 0.176857 -349.027791 -349.019116 -349.018172 -349.060520 32.795 -1902.941123 -1915.272930 -1926.535461 -1769.980123 12647 gdb_12648 CC1CCC(=O)C1=O 3.19100 1.949740 1.272810 4.4675 64.97 -0.2299 -0.0869 0.1430 936.7191 0.129787 -383.785778 -383.778048 -383.777103 -383.818036 28.278 -1615.085174 -1624.455139 -1633.345059 -1508.314518 12648 gdb_12649 CC1CNC(=N)C1=O 3.30981 1.988460 1.298230 5.5077 67.67 -0.2377 -0.0517 0.1860 923.2727 0.131472 -379.954631 -379.946920 -379.945976 -379.986765 28.407 -1560.166842 -1569.548101 -1578.438649 -1452.958184 12649 gdb_12650 CC1CNC(=O)C1=O 3.32800 1.978850 1.297270 5.7011 62.21 -0.2332 -0.0619 0.1713 906.8194 0.119496 -399.857415 -399.849844 -399.848899 -399.889609 27.359 -1511.433865 -1520.014423 -1528.311347 -1411.000422 12650 gdb_12651 CC1COC(=N)C1=O 3.36862 2.003250 1.310970 4.4351 63.60 -0.2562 -0.0683 0.1879 902.5194 0.119060 -399.831674 -399.824200 -399.823256 -399.863700 27.072 -1495.281156 -1503.922582 -1512.220134 -1394.742291 12651 gdb_12652 CC1COC(=O)C1=O 3.39266 1.995260 1.310830 5.1636 58.01 -0.2541 -0.0831 0.1711 886.3536 0.106906 -419.729654 -419.722291 -419.721347 -419.761680 26.188 -1443.533626 -1451.356153 -1459.060709 -1349.732326 12652 gdb_12653 CC1NCC(=O)C1=O 2.92904 2.094480 1.426620 3.5086 61.32 -0.2175 -0.0924 0.1251 873.9281 0.118643 -399.818397 -399.810768 -399.809824 -399.850681 27.622 -1486.949719 -1495.493882 -1503.791433 -1386.572752 12653 gdb_12654 CC1OCC(=O)C1=O 3.01536 2.114140 1.411230 3.0161 58.15 -0.2373 -0.1026 0.1346 860.2979 0.105450 -419.697343 -419.689753 -419.688808 -419.729793 26.835 -1423.258183 -1430.938266 -1438.642194 -1329.722946 12654 gdb_12655 CN1CCC(=O)C1=N 3.28451 2.062060 1.299950 4.2183 68.69 -0.2244 -0.0561 0.1683 914.6497 0.131346 -379.958976 -379.951030 -379.950086 -379.991945 27.934 -1562.893368 -1572.127163 -1581.017711 -1456.208681 12655 gdb_12656 CN1CCC(=O)C1=O 3.30139 2.058350 1.298630 5.7673 63.91 -0.2349 -0.0611 0.1737 901.6417 0.119157 -399.855876 -399.848100 -399.847156 -399.888994 27.016 -1510.468129 -1518.920047 -1527.217599 -1410.614504 12656 gdb_12657 OC1CCC(=O)C1=O 3.30530 1.983830 1.295680 2.9980 58.02 -0.2437 -0.1002 0.1435 881.3078 0.106356 -419.708062 -419.700751 -419.699806 -419.739818 26.807 -1429.984452 -1437.839610 -1445.543538 -1336.013724 12657 gdb_12658 OC1CNC(=N)C1=O 3.44424 2.024210 1.321440 4.3596 60.61 -0.2475 -0.0655 0.1820 868.1244 0.108087 -415.876717 -415.869445 -415.868500 -415.908272 26.933 -1374.941872 -1382.820876 -1390.524803 -1280.484825 12658 gdb_12659 OC1CNC(=O)C1=O 3.47240 2.005740 1.317330 4.0811 55.21 -0.2458 -0.0760 0.1697 853.1298 0.096089 -435.778535 -435.771404 -435.770460 -435.810086 25.890 -1325.602722 -1332.681651 -1339.793211 -1237.880729 12659 gdb_12660 OC1COC(=N)C1=O 3.49649 2.039310 1.335760 2.7723 56.63 -0.2700 -0.0827 0.1873 847.6330 0.095590 -435.752156 -435.745112 -435.744168 -435.783623 25.619 -1309.049662 -1316.183185 -1323.294744 -1221.274959 12660 gdb_12661 OC1COC(=O)C1=O 3.52292 2.025530 1.334040 3.2948 51.11 -0.2669 -0.0974 0.1696 832.4332 0.083332 -455.649017 -455.642033 -455.641089 -455.680537 24.819 -1256.599950 -1262.882570 -1269.401134 -1175.596068 12661 gdb_12662 CC1C(O)CCC1=O 3.16990 1.836760 1.328690 3.3367 67.34 -0.2366 -0.0168 0.2198 942.9225 0.153543 -384.974928 -384.966760 -384.965815 -385.007445 30.618 -1733.435882 -1744.308103 -1754.384015 -1613.456788 12662 gdb_12663 CC1C(O)CNC1=O 2.71306 2.239240 1.447600 4.8323 64.53 -0.2372 0.0376 0.2748 886.8389 0.142949 -401.046405 -401.038378 -401.037433 -401.078648 29.801 -1629.684171 -1639.755691 -1649.238607 -1515.910514 12663 gdb_12664 CC1C(O)COC1=N 3.36747 1.860470 1.374870 3.4788 65.24 -0.2572 0.0268 0.2840 910.6747 0.142848 -401.017452 -401.009505 -401.008561 -401.049642 29.487 -1611.515903 -1621.637623 -1631.121167 -1497.708988 12664 gdb_12665 CC1C(O)COC1=O 2.69988 2.306960 1.486280 5.0341 60.39 -0.2631 0.0156 0.2788 861.3009 0.130539 -420.922772 -420.915047 -420.914103 -420.954762 28.398 -1564.374289 -1573.746764 -1582.637311 -1457.179437 12665 gdb_12666 CC1CCC(=O)C1C 3.09878 1.796960 1.303470 2.7682 74.22 -0.2324 -0.0134 0.2190 998.0659 0.177144 -349.050489 -349.042127 -349.041183 -349.083150 31.774 -1917.184322 -1929.712539 -1940.975071 -1784.180652 12666 gdb_12667 CC1CCC(=O)C1O 3.28960 1.828270 1.344290 1.8606 67.60 -0.2364 -0.0265 0.2099 944.7617 0.153762 -384.974280 -384.966197 -384.965253 -385.006874 30.352 -1733.029256 -1743.954815 -1754.031355 -1613.098481 12667 gdb_12668 CC1CCC(=O)N1C 2.77755 2.098200 1.381280 3.7304 72.17 -0.2328 0.0385 0.2713 950.4896 0.166488 -365.122252 -365.113926 -365.112981 -365.154927 30.607 -1813.612079 -1825.273706 -1835.942614 -1686.994568 12668 gdb_12669 CC1CNC(=O)C1C 3.25499 1.815620 1.327270 3.7135 71.07 -0.2339 0.0354 0.2693 968.1384 0.166853 -365.121035 -365.112822 -365.111878 -365.153400 30.933 -1812.848401 -1824.580936 -1835.250472 -1686.036362 12669 gdb_12670 CC1CNC(=O)C1O 2.72530 2.249620 1.493500 3.6959 63.85 -0.2518 0.0247 0.2765 873.2346 0.143466 -401.048339 -401.040572 -401.039628 -401.080195 29.329 -1630.897774 -1641.132445 -1650.615989 -1516.881271 12670 gdb_12671 CC1CNC(=O)N1C 2.84701 2.172880 1.426950 3.8973 68.49 -0.2279 0.0669 0.2948 913.5875 0.155507 -381.178649 -381.170469 -381.169524 -381.211115 29.930 -1700.397533 -1711.261596 -1721.337508 -1580.026246 12671 gdb_12672 CC1COC(=N)C1C 3.28795 1.819660 1.350740 3.1077 72.10 -0.2532 0.0307 0.2839 964.7163 0.166617 -365.094942 -365.086841 -365.085897 -365.127200 30.561 -1796.474808 -1808.277625 -1818.947161 -1669.595626 12672 gdb_12673 CC1COC(=N)C1O 2.68193 2.301760 1.528090 2.5289 64.72 -0.2684 0.0193 0.2878 866.6357 0.143087 -401.022703 -401.015004 -401.014060 -401.054497 29.069 -1614.810953 -1625.088295 -1634.571839 -1500.755544 12673 gdb_12674 CC1COC(=O)C1C 2.64559 2.221070 1.458300 4.2563 66.83 -0.2612 0.0159 0.2771 909.9022 0.154329 -384.998365 -384.990439 -384.989495 -385.030485 29.581 -1748.142810 -1759.166888 -1769.243428 -1627.914596 12674 gdb_12675 CC1COC(=O)C1O 2.71336 2.305050 1.527840 3.2721 59.80 -0.2742 0.0017 0.2759 849.8856 0.130937 -420.923030 -420.915476 -420.914532 -420.954748 28.100 -1564.536187 -1574.015965 -1582.906513 -1457.170652 12675 gdb_12676 CC1COC(=O)N1C 2.87718 2.189730 1.427680 4.9393 64.63 -0.2434 0.0604 0.3039 898.7835 0.142841 -401.056892 -401.048754 -401.047809 -401.089810 28.784 -1636.264858 -1646.266724 -1655.749640 -1522.914770 12676 gdb_12677 CC1N(C)CCC1=O 2.77494 1.929370 1.498030 2.3372 70.96 -0.2093 -0.0181 0.1913 938.7344 0.165060 -365.081181 -365.072765 -365.071820 -365.114464 31.052 -1787.839657 -1799.444808 -1810.113716 -1661.603671 12677 gdb_12678 CC1NCC(=O)C1O 2.62741 2.257900 1.516050 2.1652 63.44 -0.2324 -0.0325 0.1999 871.7213 0.142528 -401.014395 -401.006584 -401.005640 -401.046317 29.544 -1609.597608 -1619.804669 -1629.288213 -1495.622521 12678 gdb_12679 CC1OCC(=O)C1C 2.62080 2.197910 1.442230 1.9277 67.09 -0.2417 -0.0226 0.2191 915.1258 0.152926 -384.970477 -384.962324 -384.961379 -385.002895 30.292 -1730.642839 -1741.524473 -1751.600385 -1610.601622 12679 gdb_12680 CC1OCC(=O)C1O 2.68247 2.282750 1.525060 0.9093 60.18 -0.2591 -0.0392 0.2199 851.8234 0.129545 -420.894152 -420.886412 -420.885467 -420.926075 28.744 -1546.414982 -1555.778044 -1564.667964 -1439.178086 12680 gdb_12681 NC1C(O)COC1=O 2.77363 2.383800 1.534100 3.8591 56.72 -0.2711 0.0020 0.2731 821.0405 0.120779 -436.972447 -436.965371 -436.964426 -437.003690 26.794 -1446.941628 -1455.832175 -1464.129099 -1345.655400 12681 gdb_12682 OC1CCC(=O)C1O 3.34529 1.878900 1.364560 0.6887 60.07 -0.2451 -0.0365 0.2086 890.2612 0.130313 -420.899661 -420.891892 -420.890948 -420.932127 29.040 -1549.871929 -1559.216793 -1568.107340 -1442.975771 12682 gdb_12683 OC1CNC(=O)C1O 2.79084 2.368270 1.541670 2.6761 56.96 -0.2590 0.0159 0.2750 816.9323 0.120634 -436.976757 -436.969625 -436.968680 -437.007976 27.261 -1449.646191 -1458.501598 -1466.798522 -1348.344904 12683 gdb_12684 OC1COC(=N)C1O 2.76269 2.413990 1.563410 1.6884 57.85 -0.2747 0.0117 0.2863 813.5964 0.120127 -436.950646 -436.943556 -436.942611 -436.981848 27.070 -1433.261304 -1442.143066 -1450.439990 -1331.949348 12684 gdb_12685 OC1COC(=O)C1O 2.78690 2.420340 1.567890 2.7671 53.00 -0.2811 -0.0058 0.2753 796.3247 0.107909 -456.850114 -456.843142 -456.842198 -456.881256 26.172 -1382.447508 -1390.514763 -1398.219319 -1287.835466 12685 gdb_12686 CC1=C(C)C(O)CC1 2.66502 1.943210 1.275710 1.7936 78.12 -0.2291 0.0257 0.2548 1023.5320 0.176427 -349.033021 -349.024042 -349.023097 -349.066359 33.177 -1906.222995 -1918.364039 -1929.625943 -1773.644148 12686 gdb_12687 CC1CCC(C)=C1C 2.78604 1.851760 1.193120 0.1763 85.74 -0.2148 0.0387 0.2534 1093.7869 0.199680 -313.106873 -313.097651 -313.096707 -313.140226 34.478 -2088.899022 -2102.665315 -2115.113838 -1943.214650 12687 gdb_12688 CC1OCC(C)=C1C 2.81015 1.931630 1.252680 1.7961 78.80 -0.2194 0.0291 0.2485 1033.6881 0.175487 -349.029374 -349.020284 -349.019340 -349.062829 32.993 -1903.934470 -1916.005860 -1927.268392 -1771.429042 12688 gdb_12689 CC1CCC(C)C1=O 2.79254 1.933040 1.352340 2.5936 74.26 -0.2327 -0.0137 0.2189 992.9871 0.177136 -349.052967 -349.044502 -349.043558 -349.085875 31.738 -1918.739289 -1931.202873 -1942.465405 -1785.890614 12689 gdb_12690 CC1CCC(O)C1=O 2.99460 1.948980 1.337510 2.7125 67.11 -0.2507 -0.0278 0.2229 946.1105 0.153838 -384.977338 -384.969313 -384.968368 -385.009786 30.163 -1734.948178 -1745.910133 -1755.986045 -1614.925787 12690 gdb_12691 CC1CCN(C)C1=O 3.15268 1.932340 1.272770 3.4932 72.85 -0.2339 0.0366 0.2706 990.3921 0.166530 -365.122338 -365.113938 -365.112994 -365.155053 30.565 -1813.666045 -1825.281236 -1835.950772 -1687.073634 12691 gdb_12692 CC1COC(C)C1=O 2.90623 1.978860 1.383870 1.5957 67.39 -0.2410 -0.0247 0.2163 945.0359 0.152972 -384.972473 -384.964187 -384.963243 -385.005235 30.298 -1731.895347 -1742.693522 -1752.770061 -1612.069993 12692 gdb_12693 CC1NCC(O)C1=O 3.03465 1.982210 1.363070 2.2607 63.75 -0.2320 -0.0335 0.1985 917.9159 0.142449 -401.014310 -401.006368 -401.005424 -401.046647 29.650 -1609.544270 -1619.669127 -1629.152671 -1495.829599 12693 gdb_12694 CC1OCC(O)C1=O 3.07366 2.011540 1.388350 1.0635 60.45 -0.2579 -0.0400 0.2179 893.7481 0.129571 -420.894075 -420.886229 -420.885285 -420.926330 28.791 -1546.366664 -1555.663209 -1564.553757 -1439.338101 12694 gdb_12695 CN1CCC(O)C1=O 3.22767 1.979690 1.294160 3.6914 65.55 -0.2482 0.0253 0.2734 935.2053 0.143271 -401.046563 -401.038601 -401.037656 -401.078841 29.007 -1629.783318 -1639.895625 -1649.378541 -1516.031624 12695 gdb_12696 CN1CCN(C1=O)C 3.35014 2.010570 1.305590 3.6360 70.30 -0.2248 0.0631 0.2879 951.5791 0.155286 -381.174468 -381.166160 -381.165215 -381.207063 29.538 -1697.773918 -1708.557660 -1718.633572 -1577.483580 12696 gdb_12697 OC1CCC(O)C1=O 3.12361 1.977620 1.351120 1.6996 60.20 -0.2587 -0.0424 0.2163 895.9391 0.130317 -420.899178 -420.891438 -420.890494 -420.931594 28.808 -1549.568842 -1558.931904 -1567.822451 -1442.641308 12697 gdb_12698 CC1C(O)CCC1O 3.21814 1.700050 1.323810 2.6744 69.87 -0.2557 0.0670 0.3227 982.6495 0.177210 -386.149077 -386.140285 -386.139340 -386.182003 33.110 -1842.373327 -1854.631087 -1865.892991 -1709.279923 12698 gdb_12699 CC1CCC(C)C1C 3.10054 1.623050 1.278810 0.1582 84.16 -0.2902 0.0734 0.3636 1095.6343 0.224126 -314.299616 -314.290378 -314.289434 -314.332844 35.518 -2209.504370 -2225.037727 -2238.672243 -2050.370597 12699 gdb_12700 CC1CCC(C)C1O 3.26890 1.663830 1.317800 1.3701 77.49 -0.2588 0.0644 0.3232 1041.7013 0.200734 -350.228970 -350.219952 -350.219008 -350.262230 34.179 -2028.840136 -2042.733813 -2055.182336 -1882.841382 12700 gdb_12701 CC1CCC(O)C1C 2.29842 2.126490 1.600950 1.4317 76.97 -0.2586 0.0679 0.3265 964.1460 0.200835 -350.225323 -350.216374 -350.215430 -350.258691 34.104 -2026.551611 -2040.488586 -2052.937109 -1880.620628 12701 gdb_12702 CC1CCC(O)C1O 2.59084 2.090060 1.456860 2.4283 69.65 -0.2489 0.0501 0.2990 941.6092 0.177905 -386.153949 -386.145613 -386.144669 -386.187186 32.158 -1845.430550 -1857.974455 -1869.236987 -1712.532302 12702 gdb_12703 CC1COC(C)C1C 3.24731 1.699580 1.318750 1.5318 77.52 -0.2370 0.0768 0.3138 1037.0611 0.200401 -350.223742 -350.214833 -350.213889 -350.256688 33.784 -2025.559519 -2039.521594 -2051.970118 -1879.363727 12703 gdb_12704 CC1COC(C)C1O 3.38524 1.755230 1.355050 1.7691 70.87 -0.2373 0.0636 0.3009 983.7259 0.176720 -386.151581 -386.142858 -386.141914 -386.184426 32.600 -1843.944609 -1856.245668 -1867.508200 -1710.800377 12704 gdb_12705 CC1OCC(O)C1C 2.36303 2.244040 1.632120 1.7223 70.44 -0.2386 0.0652 0.3038 914.1215 0.176765 -386.149233 -386.140560 -386.139616 -386.182042 32.551 -1842.471218 -1854.803652 -1866.066184 -1709.304396 12705 gdb_12706 CC1OCC(O)C1O 2.65526 2.224890 1.547530 1.4123 63.08 -0.2474 0.0647 0.3121 877.7793 0.154374 -422.078917 -422.071079 -422.070135 -422.111087 30.101 -1662.014062 -1673.092734 -1683.169273 -1541.561200 12706 gdb_12707 OC1CCC(O)C1O 3.22670 1.831460 1.367610 1.1094 62.56 -0.2521 0.0417 0.2938 921.6762 0.154508 -422.081613 -422.073431 -422.072487 -422.114429 30.983 -1663.705827 -1674.568635 -1684.645174 -1543.658335 12707 gdb_12708 CC12CCC1CC2=O 2.84587 2.162020 1.665740 2.7855 71.67 -0.2333 -0.0161 0.2172 864.2647 0.153142 -347.805974 -347.798227 -347.797283 -347.838128 29.276 -1764.091579 -1775.228609 -1785.305148 -1644.140723 12708 gdb_12709 CC12CCC1NC2=O 2.87785 2.216450 1.725950 3.5690 68.41 -0.2388 0.0322 0.2709 834.1913 0.142909 -363.878159 -363.870745 -363.869801 -363.909580 28.261 -1660.784145 -1671.240955 -1680.724498 -1546.750699 12709 gdb_12710 CC12CCC1OC2=N 2.92594 2.261020 1.708160 2.6264 69.08 -0.2572 0.0303 0.2875 834.5251 0.142672 -363.855319 -363.847996 -363.847052 -363.886693 27.976 -1646.451839 -1656.965752 -1666.449296 -1532.388901 12710 gdb_12711 CC12CCC1OC2=O 2.93203 2.273590 1.717490 4.1391 63.98 -0.2664 0.0123 0.2787 816.2332 0.130725 -383.759731 -383.752562 -383.751618 -383.791014 26.926 -1598.740447 -1608.462444 -1617.352992 -1491.357970 12711 gdb_12712 CC12CCN1CC2=O 2.91003 2.201250 1.740540 1.9027 68.08 -0.2314 -0.0273 0.2040 831.7888 0.141509 -363.840189 -363.832635 -363.831691 -363.872116 28.327 -1636.957628 -1647.326587 -1656.810130 -1523.241702 12712 gdb_12713 CC12COC1CC2=O 2.90457 2.229930 1.686700 1.9972 64.62 -0.2447 -0.0278 0.2169 821.7343 0.129278 -383.726087 -383.718628 -383.717684 -383.757858 27.598 -1577.628535 -1587.168554 -1596.059101 -1470.552281 12713 gdb_12714 CC12NCC1OC2=N 3.03102 2.295310 1.713390 3.4686 65.73 -0.2346 0.0246 0.2592 811.9250 0.131054 -379.889796 -379.882581 -379.881637 -379.920998 27.461 -1519.482296 -1529.174800 -1538.065347 -1411.688800 12714 gdb_12715 CC12NCC1OC2=O 3.02492 2.307570 1.728130 5.0056 60.59 -0.2390 0.0072 0.2462 793.4702 0.119106 -399.793877 -399.786813 -399.785869 -399.825000 26.428 -1471.563198 -1480.461903 -1488.759455 -1370.457693 12715 gdb_12716 CC12OCC1CC2=O 2.92739 2.266910 1.712880 3.4946 64.95 -0.2321 -0.0306 0.2015 817.1687 0.129305 -383.726145 -383.718727 -383.717782 -383.757797 27.626 -1577.664930 -1587.230677 -1596.120597 -1470.514003 12716 gdb_12717 CC12OCC1NC2=N 2.97581 2.303610 1.763760 3.6887 66.80 -0.2331 0.0215 0.2546 805.7572 0.130819 -379.890950 -379.883679 -379.882734 -379.922129 27.714 -1520.206441 -1529.863804 -1538.753724 -1412.398512 12717 gdb_12718 CC12OCC1NC2=O 3.00127 2.296360 1.759800 4.1630 61.71 -0.2374 0.0128 0.2502 789.9902 0.118840 -399.796403 -399.789274 -399.788330 -399.827540 26.692 -1473.148286 -1482.006203 -1490.303755 -1372.051566 12718 gdb_12719 CC12OCC1OC2=N 3.03948 2.349200 1.746050 2.9276 62.42 -0.2592 0.0086 0.2678 789.6101 0.118537 -399.772871 -399.765829 -399.764885 -399.803967 26.412 -1458.381744 -1467.294255 -1475.591806 -1357.259296 12719 gdb_12720 CC12OCC1OC2=O 3.04213 2.356460 1.756850 4.0755 57.32 -0.2604 -0.0091 0.2513 772.0608 0.106582 -419.676058 -419.669166 -419.668222 -419.707081 25.379 -1409.901654 -1418.019738 -1425.724293 -1315.470962 12720 gdb_12721 NC12CCC1OC2=N 3.01494 2.275410 1.697160 1.6247 65.66 -0.2434 0.0248 0.2681 812.5478 0.131745 -379.900101 -379.892813 -379.891869 -379.931544 27.654 -1525.948776 -1535.595472 -1544.486019 -1418.306509 12721 gdb_12722 NC12CCC1OC2=O 3.01385 2.284450 1.707100 3.2750 60.53 -0.2430 0.0067 0.2497 794.6119 0.119793 -399.803911 -399.796808 -399.795864 -399.835185 26.618 -1477.859624 -1486.733856 -1495.031407 -1376.848872 12722 gdb_12723 OC12CCC1CC2=O 3.17870 2.184280 1.600240 2.2842 65.06 -0.2443 -0.0243 0.2200 824.6913 0.129954 -383.731537 -383.724221 -383.723277 -383.763134 27.820 -1581.048459 -1590.678212 -1599.568759 -1473.863019 12723 gdb_12724 OC12CCC1NC2=O 3.01965 2.238320 1.712080 3.1382 61.41 -0.2416 0.0149 0.2564 794.6251 0.119273 -399.802004 -399.794847 -399.793903 -399.833243 27.101 -1476.662964 -1485.503311 -1493.800862 -1375.630250 12724 gdb_12725 OC12CCC1OC2=N 3.10661 2.287300 1.694650 1.7006 62.31 -0.2670 0.0151 0.2821 793.2464 0.118977 -399.780050 -399.772985 -399.772041 -399.811219 26.811 -1462.886631 -1471.784709 -1480.082260 -1361.809992 12725 gdb_12726 OC12CCC1OC2=O 3.08344 2.297570 1.704690 3.0345 57.17 -0.2677 -0.0047 0.2631 776.2451 0.107060 -419.682613 -419.675739 -419.674795 -419.713652 25.730 -1414.014975 -1422.144354 -1429.848910 -1319.594324 12726 gdb_12727 OC12CNC1CC2=O 3.18275 2.214860 1.617220 2.1334 61.61 -0.2302 -0.0314 0.1988 802.6387 0.118503 -399.768238 -399.761011 -399.760067 -399.799771 27.214 -1455.474495 -1464.270916 -1472.568468 -1354.626269 12727 gdb_12728 OC12COC1CC2=O 3.20903 2.242800 1.629530 0.8231 57.92 -0.2552 -0.0402 0.2151 782.7643 0.105900 -419.650096 -419.643044 -419.642100 -419.681432 26.217 -1393.610265 -1401.627948 -1409.332503 -1299.375984 12728 gdb_12729 CC12CCC1CC2O 2.61913 2.107260 1.721980 1.2742 74.35 -0.2474 0.0748 0.3222 895.6240 0.176964 -348.982520 -348.974440 -348.973496 -349.014513 31.497 -1874.533163 -1887.238338 -1898.500869 -1741.110317 12729 gdb_12730 CC12COC1CC2O 2.52248 2.243040 1.884800 1.3861 66.87 -0.2459 0.0693 0.3152 837.0259 0.153474 -384.904204 -384.896482 -384.895538 -384.936345 29.509 -1689.055935 -1700.208025 -1710.284565 -1568.840898 12730 gdb_12731 CC12OCC1CC2O 2.62177 2.264230 1.881970 2.4666 66.93 -0.2446 0.0628 0.3074 830.7979 0.153818 -384.912528 -384.905031 -384.904087 -384.944032 29.169 -1694.279320 -1705.572600 -1715.649139 -1573.664560 12731 gdb_12732 CC1CC2CCC12C 2.60624 2.021510 1.661110 0.1664 81.38 -0.2547 0.0819 0.3366 951.9178 0.200286 -313.056242 -313.047865 -313.046921 -313.088666 32.776 -2057.127614 -2071.424152 -2083.872675 -1910.860286 12732 gdb_12733 CC1CC2CCC12O 2.68665 2.029550 1.687730 1.2479 74.09 -0.2416 0.0767 0.3183 908.1758 0.176650 -348.982856 -348.974657 -348.973713 -349.015131 31.725 -1874.744006 -1887.374507 -1898.637039 -1741.498117 12733 gdb_12734 CC1CC2COC12C 2.62475 2.163540 1.791430 1.5883 74.27 -0.2372 0.0746 0.3118 888.6096 0.176641 -348.984574 -348.976488 -348.975544 -349.016698 31.033 -1875.822066 -1888.523476 -1899.786008 -1742.481424 12734 gdb_12735 CC1CC2OCC12C 2.54119 2.131570 1.750650 1.8940 74.12 -0.2370 0.0750 0.3120 900.6072 0.176743 -348.978599 -348.970527 -348.969583 -349.010915 30.928 -1872.072700 -1884.782895 -1896.045426 -1738.852539 12735 gdb_12736 CC1CC2OCC12O 2.63031 2.156370 1.763080 0.7880 67.13 -0.2421 0.0619 0.3040 856.4825 0.153124 -384.905386 -384.897651 -384.896706 -384.937311 29.717 -1689.797651 -1700.941583 -1711.017495 -1569.447072 12736 gdb_12737 CC1OC2CCC12C 2.58082 2.153950 1.752700 1.7048 74.36 -0.2351 0.0777 0.3128 898.2653 0.176551 -348.983916 -348.975829 -348.974885 -349.016078 31.115 -1875.409165 -1888.109948 -1899.372479 -1742.092368 12737 gdb_12738 CC1OC2CCC12O 2.61453 2.207510 1.795800 2.2645 67.20 -0.2375 0.0634 0.3009 850.0975 0.152898 -384.910073 -384.902304 -384.901360 -384.941878 29.962 -1692.738785 -1703.861383 -1713.937922 -1572.312906 12738 gdb_12739 CC1OC2COC12C 2.68745 2.249280 1.853820 1.3614 67.36 -0.2416 0.0639 0.3055 840.9331 0.152685 -384.909707 -384.901922 -384.900978 -384.941426 29.471 -1692.509117 -1703.621674 -1713.698214 -1572.029272 12739 gdb_12740 CN1CC2OCC12C 3.14610 2.082930 1.607650 2.2882 71.57 -0.2065 0.0688 0.2753 882.3717 0.164703 -365.011711 -365.003762 -365.002818 -365.043542 30.213 -1744.246607 -1756.144805 -1766.814340 -1617.099478 12740 gdb_12741 OC1CC2CCC12O 2.72947 2.077520 1.710300 1.4285 66.64 -0.2371 0.0644 0.3015 858.7537 0.153378 -384.908843 -384.901003 -384.900059 -384.940679 30.379 -1691.966949 -1703.044993 -1713.121533 -1571.560522 12741 gdb_12742 OC1CC2OCC12O 2.63233 2.213490 1.823610 1.0044 59.60 -0.2458 0.0593 0.3050 805.9634 0.129345 -420.828570 -420.820858 -420.819914 -420.861062 28.711 -1505.261687 -1514.642319 -1523.532866 -1398.381844 12742 gdb_12743 CC12CC1CC2C#C 3.17473 1.767390 1.474380 0.8847 77.82 -0.2497 0.0498 0.2996 938.6184 0.152797 -310.612622 -310.604669 -310.603724 -310.644511 30.815 -1779.437311 -1790.445702 -1800.521614 -1659.576190 12743 gdb_12744 CC12CC1CC2C#N 3.18154 1.789370 1.488700 4.2875 72.46 -0.2713 0.0294 0.3007 911.8796 0.142710 -326.721472 -326.713915 -326.712971 -326.753153 28.624 -1699.137495 -1709.505198 -1718.988742 -1585.523225 12744 gdb_12745 CC12CC1NC2C#N 3.23161 1.811470 1.486490 5.0237 68.91 -0.2341 0.0156 0.2498 893.9715 0.130941 -342.750581 -342.743086 -342.742142 -342.782245 28.151 -1568.799483 -1578.316912 -1587.207459 -1461.551920 12745 gdb_12746 CC12CC1OC2C#C 3.31702 1.798090 1.498680 2.0096 70.50 -0.2351 0.0202 0.2553 898.2057 0.128540 -346.524936 -346.517223 -346.516279 -346.556674 29.294 -1588.080324 -1597.461584 -1606.352131 -1481.239387 12746 gdb_12747 CC12CC1OC2C#N 3.32344 1.821400 1.516190 4.5555 65.21 -0.2586 -0.0018 0.2568 871.4814 0.118196 -362.630383 -362.623018 -362.622073 -362.661955 27.263 -1505.645095 -1514.355547 -1522.652471 -1405.077365 12747 gdb_12748 CC12CN1CC2C#N 3.36781 1.764510 1.489430 2.6764 68.73 -0.2550 0.0189 0.2739 892.8954 0.131023 -342.758864 -342.751422 -342.750478 -342.790510 27.762 -1573.997140 -1583.547827 -1592.438374 -1466.738282 12748 gdb_12749 CC12NC1CC2C#C 3.23138 1.797600 1.467720 2.2831 74.70 -0.2263 0.0515 0.2777 920.9469 0.141271 -326.651109 -326.643273 -326.642329 -326.682933 30.106 -1654.984079 -1665.176708 -1674.660251 -1541.459543 12749 gdb_12750 CC12NC1CC2C#N 3.23802 1.823780 1.486260 5.5894 69.36 -0.2439 0.0308 0.2747 892.9311 0.131136 -342.760002 -342.752557 -342.751613 -342.791616 27.938 -1574.711245 -1584.260050 -1593.150597 -1467.432307 12750 gdb_12751 CC12OC1CC2C#C 3.26175 1.838470 1.482570 2.0648 70.81 -0.2452 0.0452 0.2904 898.8378 0.128363 -346.537382 -346.529594 -346.528650 -346.569240 29.463 -1595.890301 -1605.224498 -1614.115045 -1489.124665 12751 gdb_12752 CC12OC1CC2C#N 3.27238 1.862890 1.498700 5.1668 65.57 -0.2704 0.0236 0.2940 872.0087 0.118201 -362.645282 -362.637884 -362.636939 -362.676934 27.298 -1514.994351 -1523.684096 -1531.981020 -1414.476822 12752 gdb_12753 NC12CC1NC2C#N 3.27325 1.835820 1.503930 5.9900 65.54 -0.2215 0.0189 0.2404 866.3341 0.119881 -358.793862 -358.786439 -358.785495 -358.825413 28.034 -1447.354529 -1456.027958 -1464.325509 -1346.413431 12753 gdb_12754 NC12CC1OC2C#N 3.36751 1.844110 1.534920 5.5159 61.75 -0.2367 0.0012 0.2378 843.6807 0.107039 -378.673287 -378.665971 -378.665027 -378.704775 27.216 -1383.963569 -1391.815590 -1399.520145 -1289.720503 12754 gdb_12755 OC12CC1CC2C#C 3.29730 1.770000 1.486450 0.7787 70.44 -0.2465 0.0463 0.2927 894.9195 0.129206 -346.535625 -346.527984 -346.527040 -346.567211 29.637 -1594.787768 -1604.214208 -1613.104756 -1487.851449 12755 gdb_12756 OC12CC1CC2C#N 3.30374 1.792770 1.501740 3.2109 65.26 -0.2732 0.0257 0.2989 868.0682 0.119046 -362.644210 -362.636969 -362.636025 -362.675594 27.446 -1514.321662 -1523.109925 -1531.407477 -1413.635960 12756 gdb_12757 OC12CC1NC2C#C 3.34617 1.793710 1.487510 0.9736 67.12 -0.2209 0.0321 0.2530 876.2090 0.117627 -362.565701 -362.558189 -362.557245 -362.597185 29.014 -1465.056557 -1473.674766 -1481.972318 -1364.433607 12757 gdb_12758 OC12CC1NC2C#N 3.35724 1.815280 1.503670 3.9035 61.90 -0.2405 0.0113 0.2518 849.4711 0.107371 -378.672878 -378.665751 -378.664807 -378.704158 26.901 -1383.706918 -1391.677538 -1399.382093 -1289.333330 12758 gdb_12759 OC12CC1OC2C#C 3.44813 1.799620 1.514030 2.3000 63.35 -0.2357 0.0153 0.2511 854.1154 0.104888 -382.446192 -382.438827 -382.437883 -382.477560 28.116 -1402.334523 -1410.156423 -1417.860978 -1308.376345 12759 gdb_12760 OC12CC1OC2C#N 3.45328 1.825320 1.533990 3.7305 58.21 -0.2597 -0.0069 0.2528 826.8148 0.094556 -398.551247 -398.544253 -398.543309 -398.582422 26.040 -1319.653310 -1326.818835 -1333.930394 -1231.951397 12760 gdb_12761 CC12CC1CC2C=O 3.23312 1.647190 1.349040 3.0100 72.53 -0.2358 -0.0222 0.2136 973.2992 0.152855 -347.788145 -347.780170 -347.779226 -347.820795 29.675 -1752.903721 -1763.897679 -1773.974218 -1633.264110 12761 gdb_12762 CC12CC1CN2C=O 3.60593 1.709050 1.395760 4.2535 70.38 -0.2321 0.0251 0.2572 929.1845 0.142005 -363.854441 -363.846768 -363.845823 -363.886494 28.499 -1645.900886 -1656.195171 -1665.678087 -1532.264026 12762 gdb_12763 CC12CC1OC2C=O 3.15549 1.827450 1.436360 2.8493 65.00 -0.2482 -0.0368 0.2114 902.9306 0.128271 -383.702307 -383.694491 -383.693547 -383.734831 28.342 -1562.706370 -1572.022369 -1580.912917 -1456.102632 12763 gdb_12764 CC12CN1CC2C=O 3.03042 1.917730 1.581520 1.6201 68.56 -0.2354 -0.0278 0.2076 880.2070 0.141098 -363.827650 -363.819831 -363.818886 -363.859963 28.675 -1629.089293 -1639.291961 -1648.774877 -1515.615585 12764 gdb_12765 CC12NC1CC2C=O 3.29646 1.677940 1.367730 4.0159 69.28 -0.2236 -0.0181 0.2054 947.4511 0.141490 -363.829702 -363.821903 -363.820959 -363.862038 28.908 -1630.376941 -1640.592160 -1650.075704 -1516.917666 12765 gdb_12766 CC12OC1CC2C=O 3.33109 1.708510 1.376970 3.2542 65.50 -0.2398 -0.0251 0.2147 926.3616 0.128547 -383.715412 -383.707672 -383.706728 -383.747732 28.274 -1570.929876 -1580.293565 -1589.184113 -1464.198125 12766 gdb_12767 OC12CC1CC2C=O 2.98021 1.978970 1.584480 1.5940 64.62 -0.2423 -0.0250 0.2173 854.8916 0.129140 -383.712436 -383.704850 -383.703906 -383.744427 28.331 -1569.062409 -1578.522735 -1587.413282 -1462.124208 12767 gdb_12768 OC12CC1NC2C=O 3.04303 1.999510 1.553480 1.7763 61.01 -0.2298 -0.0292 0.2006 840.8882 0.117450 -399.743861 -399.736313 -399.735369 -399.776029 27.845 -1440.177708 -1448.772699 -1457.070250 -1339.727950 12768 gdb_12769 OC12CC1OC2C=O 3.48862 1.821720 1.595170 3.2973 58.44 -0.2439 -0.0333 0.2106 823.9071 0.104800 -419.622606 -419.615285 -419.614341 -419.654274 26.892 -1376.360043 -1384.208925 -1391.913481 -1282.334094 12769 gdb_12770 CN=C1NC2CC12O 3.89667 1.695880 1.309170 2.4313 68.63 -0.2191 0.0163 0.2355 945.5701 0.129428 -379.868670 -379.860659 -379.859715 -379.901049 29.561 -1506.225540 -1515.418547 -1524.309095 -1399.170622 12770 gdb_12771 CN=C1OC2CC12C 3.83663 1.674010 1.319360 2.0920 71.96 -0.2467 0.0265 0.2732 974.1481 0.140921 -363.834394 -363.826238 -363.825294 -363.866959 29.582 -1633.321213 -1643.312412 -1652.795955 -1520.005638 12771 gdb_12772 CN=C1OC2CC12N 3.96793 1.668100 1.321120 1.1090 68.37 -0.2397 0.0232 0.2629 950.2685 0.130268 -379.879085 -379.871183 -379.870238 -379.911296 29.084 -1512.761047 -1522.022452 -1530.912372 -1405.600707 12772 gdb_12773 CN=C1OC2CC12O 4.01376 1.685110 1.324300 1.4637 64.89 -0.2455 0.0151 0.2606 929.2172 0.117313 -399.754047 -399.746278 -399.745333 -399.786199 28.322 -1446.569515 -1455.025826 -1463.322750 -1346.109716 12773 gdb_12774 CC12CC1CC2CO 3.41910 1.489970 1.269060 1.2424 75.01 -0.2424 0.0790 0.3214 1046.2499 0.176695 -348.974087 -348.965601 -348.964657 -349.006786 32.128 -1869.241379 -1881.691786 -1892.954317 -1736.261555 12774 gdb_12775 CC12CC1OC2CO 3.70952 1.532950 1.316610 2.6717 67.54 -0.2394 0.0657 0.3052 989.0384 0.152975 -384.894173 -384.886121 -384.885177 -384.926505 30.325 -1682.761392 -1693.706404 -1703.782944 -1562.666210 12775 gdb_12776 CC12CN1CC2CO 3.58899 1.482780 1.274730 2.6507 71.11 -0.2271 0.0719 0.2990 1025.0383 0.165124 -365.013302 -365.004944 -365.003999 -365.045993 31.220 -1745.244974 -1756.886521 -1767.555429 -1618.637503 12776 gdb_12777 CC12NC1CC2CO 3.49419 1.507760 1.277100 2.5867 71.35 -0.2215 0.0759 0.2974 1021.9494 0.165405 -365.015862 -365.007535 -365.006591 -365.048419 31.389 -1746.851397 -1758.512396 -1769.181932 -1620.159840 12777 gdb_12778 CC12OC1CC2CO 3.56765 1.536570 1.296100 1.0502 67.78 -0.2453 0.0778 0.3231 996.6007 0.152340 -384.901701 -384.893386 -384.892442 -384.934359 30.764 -1687.485280 -1698.265257 -1708.341797 -1567.594666 12778 gdb_12779 CCC1CC2CC12C 3.35390 1.474500 1.255490 0.3045 82.07 -0.2405 0.0871 0.3276 1104.1070 0.200121 -313.053908 -313.045210 -313.044265 -313.086729 33.402 -2055.663008 -2069.758115 -2082.206011 -1909.644801 12779 gdb_12780 CCC1CC2CC12O 3.47653 1.474330 1.260490 1.1726 74.66 -0.2429 0.0803 0.3232 1060.0998 0.176426 -348.976984 -348.968540 -348.967596 -349.009583 32.309 -1871.059273 -1883.536034 -1894.798566 -1738.016697 12780 gdb_12781 CCC1CC2OC12C 3.48716 1.518860 1.278340 1.7704 74.86 -0.2425 0.0885 0.3310 1055.7552 0.175760 -348.981538 -348.973020 -348.972076 -349.014303 32.031 -1873.916949 -1886.347275 -1897.609806 -1740.978540 12781 gdb_12782 CCC1OC2CC12C 3.59906 1.512290 1.295270 1.7134 75.05 -0.2277 0.0833 0.3110 1051.0940 0.175944 -348.972961 -348.964498 -348.963554 -349.005614 31.961 -1868.534804 -1880.999643 -1892.262175 -1735.526114 12782 gdb_12783 CCC1OC2CC12O 3.72685 1.511900 1.301690 2.1697 67.80 -0.2288 0.0722 0.3010 1006.5865 0.152267 -384.894129 -384.885956 -384.885011 -384.926518 30.841 -1682.733782 -1693.602865 -1703.678777 -1562.674368 12783 gdb_12784 COC1CC2CC12C 3.39154 1.612270 1.350440 1.0080 75.75 -0.2400 0.0861 0.3261 1019.2529 0.176246 -348.971847 -348.963382 -348.962438 -349.004530 31.711 -1867.835759 -1880.299343 -1891.561875 -1734.845894 12784 gdb_12785 COC1CC2CC12O 3.52133 1.610290 1.354890 0.8406 68.31 -0.2455 0.0848 0.3303 976.3702 0.152609 -384.894780 -384.886618 -384.885674 -384.927171 30.569 -1683.142290 -1694.018276 -1704.094816 -1563.084131 12785 gdb_12786 COC1CC2NC12C 3.47673 1.626370 1.340460 2.1377 72.52 -0.2218 0.0771 0.2989 1003.0474 0.164652 -365.008541 -365.000192 -364.999248 -365.041161 31.008 -1742.257403 -1753.904598 -1764.574133 -1615.605379 12786 gdb_12787 COC1CC2OC12C 3.52853 1.646090 1.345690 2.5739 68.59 -0.2444 0.0802 0.3246 983.4814 0.151750 -384.894430 -384.886132 -384.885188 -384.927080 30.370 -1682.922662 -1693.713307 -1703.789846 -1563.027028 12787 gdb_12788 COC1CN2CC12C 3.56137 1.599020 1.356100 1.5679 71.95 -0.2288 0.0754 0.3043 999.2207 0.164559 -365.010151 -365.001785 -365.000841 -365.042855 30.871 -1743.267693 -1754.904220 -1765.573755 -1616.668379 12788 gdb_12789 OCC1CC2CC12O 2.99838 1.872580 1.445820 2.4650 67.55 -0.2347 0.0650 0.2997 920.7484 0.153198 -384.898905 -384.890802 -384.889858 -384.931207 30.824 -1685.730765 -1696.643774 -1706.720314 -1565.616757 12789 gdb_12790 OCC1OC2CC12O 3.84355 1.531700 1.322610 2.7291 60.36 -0.2401 0.0589 0.2990 944.4117 0.129252 -420.814913 -420.807152 -420.806208 -420.846971 29.213 -1496.691796 -1506.041680 -1514.932228 -1389.539614 12790 gdb_12791 CC12CC1C=CCC2 3.43110 1.974280 1.553080 0.3614 79.87 -0.2193 0.0248 0.2441 908.3340 0.179026 -311.881465 -311.874112 -311.873168 -311.912378 29.946 -1947.796094 -1960.958095 -1972.220626 -1813.951561 12791 gdb_12792 CC12CC1C=CCO2 3.51888 2.114480 1.641890 0.9245 72.91 -0.2169 0.0166 0.2335 848.1193 0.154468 -347.796356 -347.789167 -347.788222 -347.827210 28.692 -1758.056197 -1769.543377 -1779.619289 -1637.289580 12792 gdb_12793 CC12CC1N=COC2 3.66247 2.095190 1.636110 2.1869 68.41 -0.2305 0.0185 0.2490 827.5706 0.143750 -363.864793 -363.857741 -363.856797 -363.895699 27.298 -1652.396859 -1663.080828 -1672.564371 -1538.040247 12793 gdb_12794 CC12CCC=CC1N2 3.53632 1.997730 1.557360 1.6455 76.16 -0.2191 0.0088 0.2279 886.7376 0.167732 -327.925530 -327.918283 -327.917339 -327.956420 29.118 -1826.843106 -1839.182443 -1849.851979 -1699.361515 12794 gdb_12795 CC12CCC=CC1O2 3.64896 2.021760 1.574150 1.7362 72.42 -0.2357 0.0037 0.2394 867.0639 0.154728 -347.811238 -347.804042 -347.803098 -347.842132 28.533 -1767.394786 -1778.877573 -1788.954113 -1646.653269 12795 gdb_12796 OC12CC1C=CCC2 3.48656 2.015360 1.573700 1.4750 72.54 -0.2236 0.0200 0.2436 860.1857 0.155316 -347.805344 -347.798256 -347.797312 -347.836031 28.827 -1763.696248 -1775.246806 -1785.323346 -1642.824837 12796 gdb_12797 OC12CC1N=COC2 3.72703 2.138960 1.656490 2.6639 61.25 -0.2344 0.0137 0.2481 780.6830 0.120049 -399.786751 -399.780004 -399.779060 -399.817355 26.163 -1467.091569 -1476.189195 -1484.486746 -1365.660387 12797 gdb_12798 CC12CC1CC=CC2 3.38758 1.988010 1.532620 0.2269 79.68 -0.2338 0.0319 0.2657 913.3723 0.178800 -311.881573 -311.874156 -311.873212 -311.912674 29.910 -1947.863865 -1960.985705 -1972.248237 -1814.137304 12798 gdb_12799 CC12CC1CN=CO2 3.57036 2.130200 1.639940 2.1878 68.40 -0.2413 0.0303 0.2716 830.2312 0.143382 -363.866588 -363.859500 -363.858556 -363.897662 27.417 -1653.523238 -1664.184616 -1673.668159 -1539.272047 12799 gdb_12800 CC12CC1OC=NC2 3.58814 2.101450 1.615830 2.0870 67.99 -0.2415 0.0284 0.2698 833.7653 0.143575 -363.863098 -363.856036 -363.855092 -363.894113 27.331 -1651.333232 -1662.010925 -1671.494468 -1537.045017 12800 gdb_12801 CC12CC=CCC1O2 3.56623 2.039740 1.531750 1.7629 72.43 -0.2412 0.0289 0.2701 877.9099 0.154464 -347.813145 -347.805886 -347.804942 -347.844242 28.508 -1768.591446 -1780.034700 -1790.111240 -1647.977313 12801 gdb_12802 OC12CC1CC=CC2 3.43605 2.032060 1.549470 1.2516 72.31 -0.2293 0.0291 0.2584 865.5364 0.154609 -347.803776 -347.796381 -347.795436 -347.835055 29.123 -1762.712314 -1774.070227 -1784.146139 -1642.212388 12802 gdb_12803 OC12CC1OC=NC2 3.66724 2.143640 1.642300 2.0694 60.80 -0.2411 0.0231 0.2641 785.4380 0.119851 -399.785645 -399.778888 -399.777944 -399.816335 26.212 -1466.397544 -1475.488895 -1483.786446 -1365.020328 12803 gdb_12804 CC12CC1CCC=C2 3.24794 2.002790 1.548460 0.2862 80.19 -0.2264 0.0256 0.2520 916.2359 0.178964 -311.877911 -311.870448 -311.869504 -311.909107 29.969 -1945.565927 -1958.658902 -1969.921433 -1811.898980 12804 gdb_12805 CC12CC1COC=N2 3.67355 2.086180 1.638570 1.9754 68.75 -0.2305 0.0208 0.2513 830.4850 0.143563 -363.866211 -363.859141 -363.858196 -363.897180 27.376 -1653.286667 -1663.959340 -1673.442256 -1538.969588 12805 gdb_12806 CC12CC1OCC=C2 3.39478 2.097130 1.607420 1.2966 73.31 -0.2317 0.0151 0.2468 860.4150 0.154509 -347.793217 -347.785950 -347.785006 -347.824257 28.614 -1756.086447 -1767.524681 -1777.601220 -1635.436546 12806 gdb_12807 CC12NC1CCC=C2 3.35313 2.019530 1.543310 1.5798 76.59 -0.2308 0.0202 0.2509 898.0042 0.167489 -327.920547 -327.913197 -327.912253 -327.951724 29.199 -1823.716229 -1835.990933 -1846.660468 -1696.414733 12807 gdb_12808 CC12OC1CCC=C2 3.45803 2.023150 1.532050 1.9938 72.60 -0.2402 0.0075 0.2477 884.6036 0.154574 -347.806520 -347.799174 -347.798230 -347.837840 28.613 -1764.434199 -1775.822860 -1785.899399 -1643.960001 12808 gdb_12809 OC12CC1CCC=C2 3.50136 2.007050 1.564870 1.2552 72.50 -0.2236 0.0213 0.2449 864.6115 0.155162 -347.804390 -347.797274 -347.796330 -347.835113 28.913 -1763.097605 -1774.630593 -1784.707132 -1642.248784 12809 gdb_12810 OC12CC1OCC=C2 3.66049 2.075970 1.618590 2.2917 65.50 -0.2200 0.0116 0.2316 813.9911 0.130640 -383.715295 -383.708337 -383.707393 -383.745968 27.628 -1570.856457 -1580.710859 -1589.601406 -1463.091199 12810 gdb_12811 CC12CC1CCCC2 3.14167 1.886170 1.498220 0.1701 81.20 -0.2525 0.0846 0.3370 966.9501 0.202962 -313.084929 -313.077248 -313.076304 -313.116259 31.315 -2075.128965 -2089.862249 -2102.310772 -1928.175142 12811 gdb_12812 CC12CC1CCCO2 3.22179 2.011030 1.580000 1.1871 74.19 -0.2210 0.0826 0.3036 906.0467 0.178511 -349.002182 -348.994665 -348.993721 -349.033442 30.088 -1886.871245 -1899.929707 -1911.192239 -1752.988435 12812 gdb_12813 CC12CC1CCOC2 3.28572 1.960940 1.561990 1.3162 74.38 -0.2433 0.0864 0.3297 909.0664 0.179053 -349.003773 -348.996324 -348.995380 -349.034990 29.677 -1887.869612 -1900.970745 -1912.233276 -1753.959819 12813 gdb_12814 CC12CC1COCC2 3.33161 1.912940 1.542870 1.2321 74.28 -0.2443 0.0822 0.3265 914.6736 0.179032 -349.001493 -348.994075 -348.993131 -349.032650 29.673 -1886.438891 -1899.559477 -1910.822008 -1752.491447 12814 gdb_12815 CC12CC1COCO2 3.41566 2.049190 1.631640 1.6153 66.93 -0.2358 0.0769 0.3128 853.7899 0.154789 -384.924399 -384.917197 -384.916253 -384.955457 28.279 -1701.728479 -1713.206874 -1723.283414 -1580.833850 12815 gdb_12816 CC12CC1OCCC2 3.24601 1.977130 1.560570 1.4352 74.45 -0.2351 0.0884 0.3235 909.1024 0.178523 -349.001974 -348.994464 -348.993520 -349.033226 29.990 -1886.740723 -1899.803578 -1911.066109 -1752.852893 12816 gdb_12817 CC12CC1OCCO2 3.32352 2.109370 1.642890 0.4302 67.60 -0.2260 0.0838 0.3098 850.3884 0.154001 -384.917317 -384.909969 -384.909025 -384.948516 28.755 -1697.284461 -1708.671239 -1718.747779 -1576.478311 12817 gdb_12818 CC12CC1OCOC2 3.39764 2.055590 1.624750 1.8935 67.16 -0.2464 0.0896 0.3360 852.9093 0.154925 -384.926418 -384.919218 -384.918274 -384.957452 28.169 -1702.995420 -1714.475070 -1724.551609 -1582.085731 12818 gdb_12819 CC12CCCCC1O2 3.35355 1.930670 1.508050 1.7216 74.09 -0.2539 0.0857 0.3396 925.9891 0.178600 -349.019716 -349.012162 -349.011218 -349.051059 29.967 -1897.873988 -1910.909232 -1922.171764 -1764.043261 12819 gdb_12820 CC12CCOCC1N2 3.44594 1.929620 1.543680 0.7754 70.75 -0.2407 0.0739 0.3146 893.4967 0.167615 -365.046332 -365.039029 -365.038085 -365.077430 28.873 -1765.971596 -1778.275165 -1788.944700 -1638.364503 12820 gdb_12821 CC12CCOCC1O2 3.56764 1.954480 1.553070 1.3134 67.27 -0.2495 0.0835 0.3330 874.2386 0.154600 -384.934834 -384.927544 -384.926600 -384.965980 28.365 -1708.276536 -1719.699710 -1729.776249 -1587.437128 12821 gdb_12822 CC12CN1CCOC2 3.33438 2.038480 1.620000 0.4193 71.13 -0.2183 0.0885 0.3068 873.9614 0.166997 -365.038114 -365.030746 -365.029802 -365.069328 28.930 -1760.814727 -1773.077508 -1783.747043 -1633.280425 12822 gdb_12823 CC12COCCC1N2 3.36777 2.011250 1.528300 0.7102 70.70 -0.2399 0.0731 0.3131 891.4142 0.167450 -365.046003 -365.038650 -365.037706 -365.077185 28.952 -1765.765145 -1778.037339 -1788.706874 -1638.210763 12823 gdb_12824 CC12COCCC1O2 3.46193 2.008700 1.560730 2.4753 67.29 -0.2522 0.0849 0.3372 872.7406 0.154561 -384.933525 -384.926209 -384.925265 -384.964729 28.353 -1707.455127 -1718.861985 -1728.938525 -1586.652114 12824 gdb_12825 OC12CC1CCCC2 3.19636 1.922080 1.519650 1.2656 73.95 -0.2447 0.0848 0.3295 917.6069 0.179138 -349.009860 -349.002421 -349.001476 -349.040992 30.275 -1891.689259 -1904.796667 -1916.058571 -1757.726128 12825 gdb_12826 OC12CC1CCOC2 3.33902 1.997540 1.582770 0.5596 67.08 -0.2393 0.0752 0.3145 861.0979 0.155250 -384.926985 -384.919786 -384.918842 -384.957988 28.640 -1703.351218 -1714.831495 -1724.908034 -1582.422076 12826 gdb_12827 OC12CC1COCC2 3.39938 1.948350 1.564370 2.0473 67.09 -0.2472 0.0784 0.3256 865.7381 0.155198 -384.925691 -384.918519 -384.917575 -384.956640 28.625 -1702.539221 -1714.036441 -1724.112980 -1581.576194 12827 gdb_12828 OC12CC1OCCC2 3.30733 2.015930 1.582430 2.0959 67.29 -0.2374 0.0794 0.3168 860.9429 0.154704 -384.926091 -384.918830 -384.917886 -384.957128 28.944 -1702.790225 -1714.231596 -1724.308136 -1581.882418 12828 gdb_12829 OC12CC1OCOC2 3.45961 2.095720 1.646180 1.7550 60.02 -0.2475 0.0685 0.3160 805.8738 0.131181 -420.848761 -420.841839 -420.840895 -420.879532 27.090 -1517.931721 -1527.808085 -1536.698632 -1409.971935 12829 gdb_12830 CC12CCC1=CCC2 3.05780 2.193920 1.676070 0.3925 80.96 -0.2199 0.0240 0.2439 878.8795 0.178442 -311.860632 -311.853262 -311.852318 -311.891662 29.770 -1934.723199 -1947.874532 -1959.137064 -1800.952085 12830 gdb_12831 CC12CCC1=CCO2 3.11759 2.355440 1.733670 1.3299 74.09 -0.2243 0.0095 0.2337 826.4183 0.154251 -347.781067 -347.773909 -347.772965 -347.811974 28.313 -1748.462212 -1759.968845 -1770.045384 -1627.728853 12831 gdb_12832 CC12CCC=C1CO2 3.18026 2.262680 1.712000 1.4065 73.37 -0.2339 0.0071 0.2410 833.3910 0.154527 -347.778092 -347.770982 -347.770038 -347.808915 28.211 -1746.595373 -1758.132126 -1768.208665 -1625.809303 12832 gdb_12833 CC12COC1=NCC2 3.12393 2.381380 1.757470 3.7495 67.91 -0.2447 0.0168 0.2615 802.7713 0.143731 -363.842381 -363.835497 -363.834553 -363.873035 26.945 -1638.333128 -1649.122517 -1658.606061 -1523.818383 12833 gdb_12834 OC12CCC1=CCC2 3.18398 2.217500 1.700660 1.5827 74.12 -0.2288 0.0163 0.2451 836.9001 0.154708 -347.785788 -347.778616 -347.777672 -347.816729 28.670 -1751.424682 -1762.922530 -1772.999069 -1630.712658 12834 gdb_12835 OC12CNC1=NCC2 3.20290 2.392940 1.760350 2.3183 65.51 -0.2281 0.0115 0.2395 780.0791 0.132528 -379.891133 -379.884354 -379.883410 -379.921687 26.764 -1520.321275 -1530.287373 -1539.177921 -1412.121153 12835 gdb_12836 OC12COC1=NCC2 3.21820 2.430010 1.772410 2.5989 61.16 -0.2477 -0.0015 0.2462 761.8610 0.119865 -399.763927 -399.757264 -399.756320 -399.794438 25.880 -1452.769304 -1461.919640 -1470.217191 -1351.279763 12836 gdb_12837 CC12CC=CC1CO2 3.04703 2.385900 1.793010 1.5144 71.96 -0.2393 0.0207 0.2600 814.5478 0.154757 -347.805765 -347.798746 -347.797801 -347.836624 27.754 -1763.960429 -1775.554286 -1785.630198 -1643.196950 12837 gdb_12838 CC12CCC1C=CC2 2.86079 2.360830 1.734790 0.1298 79.04 -0.2332 0.0284 0.2616 860.5743 0.178793 -311.878856 -311.871637 -311.870693 -311.909811 29.280 -1946.158923 -1959.405010 -1970.667542 -1812.340746 12838 gdb_12839 CC12CCC1N=CO2 2.91878 2.583420 1.845950 1.8146 67.10 -0.2410 0.0228 0.2638 785.2546 0.143513 -363.876322 -363.869404 -363.868460 -363.907358 26.770 -1659.631411 -1670.399465 -1679.883009 -1545.356374 12839 gdb_12840 CC12COC1C=CC2 2.91855 2.437900 1.761130 1.9717 71.48 -0.2392 0.0126 0.2517 819.5561 0.154933 -347.800470 -347.793438 -347.792494 -347.831447 27.611 -1760.637769 -1772.223468 -1782.300008 -1639.948336 12840 gdb_12841 OC12CCC1C=CC2 2.91228 2.399240 1.763610 1.3064 71.92 -0.2360 0.0255 0.2614 817.7400 0.154838 -347.804444 -347.797336 -347.796392 -347.835627 28.317 -1763.131490 -1774.669498 -1784.746038 -1642.571323 12841 gdb_12842 OC12COC1C=CC2 2.96148 2.488310 1.792850 2.6444 64.49 -0.2425 0.0083 0.2508 776.3086 0.131075 -383.724086 -383.717228 -383.716284 -383.755018 26.600 -1576.372889 -1586.290041 -1595.180589 -1468.770156 12842 gdb_12843 CC12CCC1CC=C2 2.81801 2.321170 1.765640 0.1237 79.38 -0.2342 0.0280 0.2622 863.8303 0.178770 -311.879358 -311.872091 -311.871147 -311.910361 29.372 -1946.473932 -1959.689899 -1970.952431 -1812.685876 12843 gdb_12844 CC12CCC1OC=N2 2.93520 2.532220 1.850740 1.4936 67.23 -0.2425 0.0217 0.2642 787.3121 0.143518 -363.874895 -363.867983 -363.867038 -363.905922 26.791 -1658.735955 -1669.507775 -1678.990691 -1544.455271 12844 gdb_12845 CC12COC1CC=C2 2.90548 2.402630 1.786430 1.6665 72.31 -0.2411 0.0199 0.2610 822.0994 0.154822 -347.802543 -347.795474 -347.794529 -347.833478 27.727 -1761.938595 -1773.501076 -1783.576988 -1641.222807 12845 gdb_12846 CC12OCC1CC=C2 3.03369 2.330890 1.800680 1.8262 71.98 -0.2361 0.0152 0.2512 819.8885 0.154752 -347.805049 -347.797960 -347.797015 -347.836044 27.822 -1763.511133 -1775.061064 -1785.136976 -1642.832995 12846 gdb_12847 OC12CCC1CC=C2 2.91198 2.364390 1.773290 1.5395 72.17 -0.2421 0.0134 0.2555 819.8875 0.155223 -347.807877 -347.800927 -347.799983 -347.838580 28.162 -1765.285728 -1776.922883 -1786.999422 -1644.424358 12847 gdb_12848 OC12COC1CC=C2 2.99339 2.453340 1.795080 2.3964 65.21 -0.2470 0.0038 0.2508 778.3266 0.131389 -383.728636 -383.721927 -383.720983 -383.759203 26.453 -1579.228055 -1589.238706 -1598.129254 -1471.396281 12848 gdb_12849 CC12CCC1CCC2 2.70825 2.211580 1.651660 0.1109 80.60 -0.2719 0.0795 0.3513 920.4599 0.202464 -313.083178 -313.075487 -313.074543 -313.114878 30.947 -2074.030197 -2088.757205 -2101.205729 -1927.308552 12849 gdb_12850 CC12CCC1CCO2 2.75067 2.351340 1.785760 1.2751 73.59 -0.2400 0.0798 0.3198 858.1916 0.178450 -349.012641 -349.005210 -349.004266 -349.044076 29.466 -1893.434361 -1906.546790 -1917.809321 -1759.661365 12850 gdb_12851 CC12CCC1COC2 2.81165 2.267470 1.755320 1.5041 73.61 -0.2472 0.0835 0.3307 863.1950 0.178717 -349.006406 -348.998952 -348.998008 -349.038114 29.188 -1889.521843 -1902.619838 -1913.882370 -1755.920157 12851 gdb_12852 CC12CCC1OCC2 2.82676 2.261840 1.758430 1.4461 73.44 -0.2393 0.0813 0.3207 862.9404 0.178595 -349.008744 -349.001316 -349.000372 -349.040211 29.370 -1890.988959 -1904.103269 -1915.365801 -1757.236043 12852 gdb_12853 CC12CCC1OCO2 2.86087 2.432000 1.827950 1.3324 66.41 -0.2513 0.0811 0.3324 811.6559 0.154506 -384.937897 -384.930708 -384.929764 -384.969209 27.869 -1710.198596 -1721.685148 -1731.761688 -1589.463354 12853 gdb_12854 CC12CCCC1CO2 2.93841 2.223260 1.774580 1.6476 73.50 -0.2397 0.0820 0.3217 860.1047 0.178645 -349.015637 -349.008271 -349.007326 -349.046791 29.344 -1895.314378 -1908.467595 -1919.729499 -1761.365052 12854 gdb_12855 CC12CCOC1CO2 3.05028 2.288420 1.813730 0.9389 66.47 -0.2458 0.0806 0.3264 814.4876 0.154731 -384.935833 -384.928688 -384.927744 -384.966890 27.797 -1708.903417 -1720.417580 -1730.494119 -1588.008161 12855 gdb_12856 CC12COC1CCC2 2.82536 2.255740 1.757230 1.7561 73.54 -0.2415 0.0801 0.3216 864.4265 0.178737 -349.012200 -349.004833 -349.003889 -349.043399 29.214 -1893.157630 -1906.310219 -1917.572750 -1759.236542 12856 gdb_12857 CC12COC1CCO2 2.85193 2.424440 1.822650 0.9179 66.67 -0.2468 0.0794 0.3262 813.4431 0.154742 -384.936206 -384.929072 -384.928128 -384.967274 27.736 -1709.137478 -1720.658543 -1730.735083 -1588.249124 12857 gdb_12858 CC12COC1COC2 2.84457 2.363500 1.718160 1.6785 66.47 -0.2508 0.0699 0.3207 829.8085 0.154994 -384.924085 -384.916888 -384.915944 -384.955451 27.480 -1701.531442 -1713.012974 -1723.089513 -1580.830085 12858 gdb_12859 CC12COCC1CO2 3.03471 2.283020 1.808060 2.2585 66.63 -0.2431 0.0823 0.3255 816.1369 0.154821 -384.932695 -384.925565 -384.924621 -384.963743 27.613 -1706.934294 -1718.457869 -1728.534409 -1586.033390 12859 gdb_12860 OC12CCC1CCC2 2.76795 2.229980 1.751190 1.2559 73.34 -0.2490 0.0794 0.3284 864.3545 0.178726 -349.013499 -349.006052 -349.005108 -349.044903 29.913 -1893.972764 -1907.075152 -1918.337684 -1760.180315 12860 gdb_12861 OC12CCC1COC2 2.86779 2.298140 1.789500 1.2235 66.50 -0.2476 0.0677 0.3153 818.0300 0.154849 -384.931553 -384.924276 -384.923332 -384.963023 28.252 -1706.217679 -1717.649010 -1727.725550 -1585.581584 12861 gdb_12862 OC12CCC1OCC2 2.87262 2.298990 1.787390 2.4647 66.20 -0.2413 0.0715 0.3128 819.0138 0.154784 -384.933756 -384.926530 -384.925586 -384.965127 28.352 -1707.600081 -1719.063416 -1729.139955 -1586.901863 12862 gdb_12863 OC12COC1CCC2 2.84771 2.331680 1.687310 2.4586 66.41 -0.2454 0.0558 0.3012 834.1746 0.154954 -384.932139 -384.924915 -384.923970 -384.963448 28.190 -1706.585399 -1718.049989 -1728.125901 -1585.848275 12863 gdb_12864 OC12COC1COC2 2.95545 2.396650 1.736760 1.0093 59.45 -0.2527 0.0587 0.3114 785.0191 0.131343 -420.848851 -420.841982 -420.841038 -420.879828 26.324 -1517.988197 -1527.897819 -1536.788366 -1410.157678 12864 gdb_12865 CC12CC=CC1C2O 2.72929 2.290200 1.794670 1.5185 72.09 -0.2227 0.0112 0.2339 837.0040 0.154043 -347.801310 -347.793827 -347.792883 -347.832383 29.643 -1761.164877 -1772.467569 -1782.544109 -1640.535684 12865 gdb_12866 CC12OC=NC1C2O 2.94489 2.450690 1.900160 1.2734 60.29 -0.2402 0.0129 0.2531 760.9294 0.118579 -399.789827 -399.782442 -399.781497 -399.821386 27.117 -1469.021787 -1477.719062 -1486.015986 -1368.189876 12866 gdb_12867 CC1C2C=CCC12C 2.56086 2.290100 1.737010 0.2170 79.56 -0.2211 0.0241 0.2452 891.3397 0.177424 -311.876721 -311.868838 -311.867894 -311.908223 31.064 -1944.819191 -1957.648612 -1968.911144 -1811.344262 12867 gdb_12868 CC1C2C=CCC12O 2.57053 2.352030 1.757400 1.4171 72.21 -0.2245 0.0201 0.2446 846.6379 0.153831 -347.799514 -347.791939 -347.790995 -347.830698 29.931 -1760.037871 -1771.282832 -1781.359372 -1639.478332 12868 gdb_12869 CC1C2N=COC12C 2.74158 2.442280 1.837910 1.7796 67.49 -0.2373 0.0183 0.2556 814.0724 0.142368 -363.868327 -363.860785 -363.859840 -363.899855 28.316 -1654.614476 -1664.990965 -1674.473881 -1540.648174 12869 gdb_12870 OC1C2C=CCC12O 2.73084 2.355130 1.814280 0.9019 64.75 -0.2241 0.0074 0.2315 792.6527 0.130359 -383.723363 -383.716171 -383.715227 -383.754167 28.529 -1575.919200 -1585.626764 -1594.517312 -1468.236146 12870 gdb_12871 CC12C=CCC1C2O 2.71582 2.273250 1.785320 1.6053 72.34 -0.2219 0.0108 0.2327 842.7915 0.154124 -347.801199 -347.793709 -347.792764 -347.832298 29.633 -1761.095223 -1772.393523 -1782.469435 -1640.482346 12871 gdb_12872 CC12N=COC1C2O 2.91565 2.425900 1.902310 1.2030 60.16 -0.2396 0.0095 0.2491 763.2945 0.118626 -399.788204 -399.780874 -399.779930 -399.819568 27.124 -1468.003340 -1476.735127 -1485.032679 -1367.049064 12872 gdb_12873 CC1C2CC=CC12C 2.55741 2.273560 1.725360 0.1346 79.82 -0.2213 0.0241 0.2455 897.2617 0.177600 -311.876670 -311.868802 -311.867857 -311.908145 31.028 -1944.787188 -1957.626022 -1968.887926 -1811.295316 12873 gdb_12874 CC1C2CC=CC12O 2.56901 2.333910 1.747870 1.3513 72.14 -0.2258 0.0201 0.2459 851.4650 0.153778 -347.799002 -347.791369 -347.790425 -347.830264 30.004 -1759.716586 -1770.925152 -1781.001691 -1639.205993 12874 gdb_12875 CC1C2OC=NC12C 2.74691 2.416540 1.818340 1.3947 67.52 -0.2381 0.0176 0.2557 818.5471 0.142396 -363.866774 -363.859262 -363.858318 -363.898234 28.312 -1653.639955 -1664.035269 -1673.518812 -1539.630982 12875 gdb_12876 OC1C2CC=CC12O 2.72546 2.335920 1.810280 2.7453 64.91 -0.2321 0.0023 0.2344 796.7003 0.130475 -383.723966 -383.716817 -383.715873 -383.754724 28.464 -1576.297588 -1586.032135 -1594.922683 -1468.585668 12876 gdb_12877 CC12CCCC1C2O 2.62033 2.134480 1.731470 1.2431 74.20 -0.2405 0.0712 0.3117 894.1393 0.178157 -349.008232 -349.000254 -348.999310 -349.039887 31.214 -1890.667674 -1903.436855 -1914.699386 -1757.032730 12877 gdb_12878 CC12CCOC1C2O 2.65894 2.311610 1.731330 1.8750 66.74 -0.2336 0.0796 0.3131 846.2159 0.154278 -384.925218 -384.917666 -384.916722 -384.956617 29.278 -1702.242409 -1713.501176 -1723.577715 -1581.561761 12878 gdb_12879 CC12COCC1C2O 2.77771 2.208070 1.782470 2.2284 66.85 -0.2334 0.0768 0.3103 839.2166 0.154942 -384.929778 -384.922396 -384.921451 -384.960891 28.900 -1705.103850 -1716.469293 -1726.545205 -1584.243734 12879 gdb_12880 CC12OCCC1C2O 2.58764 2.371760 1.797020 1.8781 66.90 -0.2334 0.0774 0.3108 838.0361 0.154254 -384.929120 -384.921582 -384.920638 -384.960478 29.321 -1704.690949 -1715.958501 -1726.035041 -1583.984573 12880 gdb_12881 CC12OCOC1C2O 2.63864 2.482550 1.819130 2.3410 59.90 -0.2322 0.0781 0.3103 796.2412 0.129912 -420.844852 -420.837471 -420.836527 -420.876122 27.932 -1515.478788 -1525.067126 -1533.957673 -1407.832129 12881 gdb_12882 CC1C2CCCC12C 2.43927 2.129020 1.655620 0.0860 81.37 -0.2481 0.0821 0.3302 954.3170 0.201606 -313.081895 -313.073482 -313.072538 -313.114178 32.553 -2073.225103 -2087.499050 -2099.947573 -1926.869296 12882 gdb_12883 CC1C2CCCC12O 2.44481 2.184630 1.673400 1.3032 73.96 -0.2424 0.0808 0.3232 908.7652 0.177857 -349.005758 -348.997575 -348.996631 -349.037910 31.504 -1889.115217 -1901.755758 -1913.018290 -1755.792145 12883 gdb_12884 CC1C2CCOC12C 2.42474 2.370170 1.715050 1.3101 74.47 -0.2280 0.0824 0.3104 898.1355 0.177350 -349.003619 -348.995499 -348.994554 -349.035668 31.032 -1887.772975 -1900.453050 -1911.714954 -1754.385270 12884 gdb_12885 CC1C2COCC12C 2.59028 2.205320 1.716000 1.5467 74.53 -0.2421 0.0855 0.3276 896.0114 0.177733 -349.004902 -348.996883 -348.995939 -349.036647 30.831 -1888.578069 -1901.321522 -1912.584054 -1754.999601 12885 gdb_12886 CC1C2COCC12O 2.59210 2.264180 1.736730 1.5070 67.11 -0.2467 0.0741 0.3208 850.6599 0.154063 -384.926710 -384.918963 -384.918018 -384.958207 29.742 -1703.178653 -1714.315055 -1724.390967 -1582.559500 12886 gdb_12887 CC1C2OCCC12C 2.46258 2.310590 1.672110 1.4895 74.36 -0.2307 0.0876 0.3183 904.6027 0.177454 -349.000023 -348.991955 -348.991011 -349.031969 30.936 -1885.516453 -1898.229158 -1909.491689 -1752.064114 12887 gdb_12888 CC1C2OCCC12O 2.50260 2.344310 1.691730 1.4155 67.07 -0.2296 0.0731 0.3027 859.2919 0.153631 -384.922111 -384.914298 -384.913354 -384.953881 29.858 -1700.292739 -1711.387725 -1721.464265 -1579.844896 12888 gdb_12889 CC1C2OCOC12C 2.54283 2.454070 1.750180 1.2605 67.36 -0.2402 0.0892 0.3294 850.1102 0.153127 -384.924640 -384.916695 -384.915751 -384.956677 29.518 -1701.879709 -1712.891865 -1722.968404 -1581.599411 12889 gdb_12890 CN1C2COCC12C 2.74237 2.230590 1.778160 0.7765 71.39 -0.2191 0.0907 0.3098 860.3504 0.165706 -365.039354 -365.031429 -365.030485 -365.071049 30.061 -1761.592838 -1773.506096 -1784.175632 -1634.360368 12890 gdb_12891 OC1C2CCCC12O 2.62262 2.192130 1.752620 1.0586 66.80 -0.2423 0.0670 0.3094 848.0336 0.154562 -384.931463 -384.923807 -384.922862 -384.962797 30.059 -1706.161203 -1717.354709 -1727.430621 -1585.439767 12891 gdb_12892 OC1C2COCC12O 2.78067 2.266000 1.806590 1.0183 59.41 -0.2334 0.0630 0.2964 793.2714 0.131144 -420.850724 -420.843612 -420.842668 -420.881570 27.873 -1519.163521 -1528.920658 -1537.811206 -1411.250798 12892 gdb_12893 OC1C2OCCC12O 2.66246 2.376670 1.752960 1.2740 59.50 -0.2333 0.0709 0.3041 801.0075 0.130682 -420.846608 -420.839390 -420.838446 -420.877676 28.107 -1516.580694 -1526.271315 -1535.161863 -1408.807278 12893 gdb_12894 CC12CCC1C2C#C 3.25316 1.787990 1.495200 1.0253 78.49 -0.2383 0.0520 0.2902 929.3135 0.152883 -310.614065 -310.606137 -310.605193 -310.645795 30.801 -1780.342807 -1791.366885 -1801.443425 -1660.381911 12894 gdb_12895 CC12CCC1C2C#N 3.26214 1.817610 1.516590 4.4187 72.88 -0.2760 0.0332 0.3092 900.4453 0.142740 -326.722808 -326.715256 -326.714312 -326.754379 28.621 -1699.975847 -1710.346688 -1719.830232 -1586.292551 12895 gdb_12896 CC12CCN1C2C#C 3.53050 1.785620 1.522990 1.5900 74.86 -0.2270 0.0320 0.2590 900.1906 0.141167 -326.652219 -326.644429 -326.643484 -326.683826 29.970 -1655.680614 -1665.902108 -1675.385024 -1542.019909 12896 gdb_12897 CC12CCN1C2C#N 3.53721 1.815860 1.546380 3.5888 69.31 -0.2529 0.0107 0.2636 871.4364 0.130896 -342.758647 -342.751215 -342.750270 -342.790096 27.873 -1573.860970 -1583.417933 -1592.307853 -1466.478493 12897 gdb_12898 CC12CNC1C2C#N 3.27999 1.835910 1.511240 5.6859 69.55 -0.2314 0.0355 0.2669 885.2139 0.131224 -342.752425 -342.744936 -342.743992 -342.784010 28.034 -1569.956609 -1579.477804 -1588.368351 -1462.659473 12898 gdb_12899 CC12COC1C2C#C 3.34934 1.815960 1.500870 2.1259 71.38 -0.2303 0.0478 0.2781 894.3025 0.128760 -346.525950 -346.518232 -346.517288 -346.557644 29.217 -1588.716619 -1598.094741 -1606.985288 -1481.848071 12899 gdb_12900 CC12COC1C2C#N 3.35752 1.845000 1.520500 5.1322 65.89 -0.2567 0.0274 0.2841 866.3689 0.118585 -362.633623 -362.626284 -362.625340 -362.665136 27.065 -1507.678224 -1516.404991 -1524.702543 -1407.073471 12900 gdb_12901 CC12OCC1C2C#C 3.49217 1.795220 1.535470 1.8479 71.52 -0.2291 0.0489 0.2780 885.9674 0.128715 -346.530213 -346.522505 -346.521561 -346.561862 29.279 -1591.391689 -1600.776087 -1609.666634 -1484.494904 12901 gdb_12902 CC12OCC1C2C#N 3.50276 1.822920 1.554690 5.0357 66.05 -0.2556 0.0284 0.2841 858.2747 0.118526 -362.637994 -362.630666 -362.629721 -362.669464 27.126 -1510.421066 -1519.154736 -1527.451660 -1409.789330 12902 gdb_12903 NC12CNC1C2C#N 3.31343 1.863030 1.526470 5.6511 65.99 -0.2324 0.0347 0.2671 856.5383 0.120401 -358.797387 -358.790115 -358.789171 -358.828695 27.612 -1449.566498 -1458.334681 -1466.632233 -1348.472915 12903 gdb_12904 NC12COC1C2C#N 3.39799 1.870790 1.535520 5.0930 62.32 -0.2489 0.0261 0.2750 837.7916 0.107730 -378.678072 -378.670954 -378.670010 -378.709297 26.660 -1386.966200 -1394.942467 -1402.647022 -1292.558098 12904 gdb_12905 OC12CCC1C2C#C 3.34748 1.798540 1.508020 0.6894 70.92 -0.2342 0.0490 0.2832 883.0922 0.129286 -346.537043 -346.529426 -346.528482 -346.568479 29.635 -1595.677576 -1605.119076 -1614.009624 -1488.647131 12905 gdb_12906 OC12CCC1C2C#N 3.36429 1.825700 1.529730 3.2326 65.59 -0.2665 0.0298 0.2963 854.4875 0.119103 -362.645377 -362.638150 -362.637206 -362.676638 27.439 -1515.053965 -1523.851013 -1532.148565 -1414.291079 12906 gdb_12907 OC12CNC1C2C#N 3.37213 1.846140 1.524320 4.3926 62.30 -0.2404 0.0305 0.2709 839.6159 0.107546 -378.674276 -378.667121 -378.666177 -378.705531 26.851 -1384.584176 -1392.537225 -1400.241780 -1290.194900 12907 gdb_12908 OC12COC1C2C#C 3.43486 1.830320 1.514680 2.0069 63.90 -0.2329 0.0427 0.2755 848.2582 0.105136 -382.446903 -382.439525 -382.438581 -382.478252 28.033 -1402.780682 -1410.594424 -1418.298979 -1308.810582 12908 gdb_12909 OC12COC1C2C#N 3.45051 1.857060 1.534530 4.0281 58.70 -0.2609 0.0221 0.2830 820.6798 0.094898 -398.554011 -398.547017 -398.546073 -398.585173 25.882 -1321.387744 -1328.553270 -1335.664829 -1233.677674 12909 gdb_12910 CC12CCC1C2C=O 3.13757 1.658850 1.338990 3.5316 73.59 -0.2343 -0.0173 0.2170 981.1777 0.153260 -347.790019 -347.782189 -347.781245 -347.822064 29.553 -1754.079673 -1765.164619 -1775.241159 -1634.060419 12910 gdb_12911 CC12CCC1N2C=O 3.54907 1.746110 1.342540 3.8745 71.10 -0.2356 0.0064 0.2420 941.4267 0.141575 -363.844482 -363.836777 -363.835833 -363.876397 28.656 -1639.651524 -1649.925729 -1659.409272 -1525.928068 12911 gdb_12912 CC12CCN1C2C=O 3.41353 1.894580 1.597470 2.2228 70.19 -0.2404 -0.0353 0.2051 867.7952 0.141408 -363.827828 -363.820115 -363.819170 -363.859635 28.704 -1629.200989 -1639.470174 -1648.953090 -1515.409762 12912 gdb_12913 CC12COC1C2C=O 3.23662 1.697330 1.350690 3.6453 66.29 -0.2336 -0.0214 0.2122 939.6358 0.129032 -383.704071 -383.696415 -383.695471 -383.736111 28.033 -1563.813296 -1573.229696 -1582.120244 -1456.905843 12913 gdb_12914 CC12OCC1C2C=O 3.42079 1.654770 1.376200 3.5692 66.45 -0.2333 -0.0205 0.2127 933.8091 0.128981 -383.708397 -383.700744 -383.699800 -383.740405 28.106 -1566.527900 -1575.946183 -1584.836730 -1459.600367 12914 gdb_12915 OC12CCC1C2C=O 3.24173 1.662960 1.352560 2.6582 66.44 -0.2379 -0.0210 0.2169 934.8489 0.129533 -383.712870 -383.705323 -383.704379 -383.744663 28.421 -1569.334748 -1578.819547 -1587.710094 -1462.272300 12915 gdb_12916 OC12C[NH2+]C1[C-]2C=O 2.99073 1.482120 1.167690 2.4676 65.94 -0.2421 -0.0729 0.1692 1032.6697 0.115763 -399.736658 -399.727641 -399.726697 -399.770921 31.138 -1435.657761 -1443.330941 -1451.628492 -1336.522634 12916 gdb_12917 CC12CCC1C2CO 3.27663 1.540970 1.288580 1.9086 74.95 -0.2414 0.0750 0.3164 1036.8873 0.177028 -348.973810 -348.965376 -348.964432 -349.006503 32.012 -1869.067559 -1881.550596 -1892.813128 -1736.083970 12917 gdb_12918 CC12CCN1C2CO 3.00019 1.682790 1.374490 2.2830 71.08 -0.2280 0.0628 0.2908 986.9694 0.165400 -365.011525 -365.003223 -365.002279 -365.044140 31.214 -1744.129890 -1755.806578 -1766.476113 -1617.474729 12918 gdb_12919 CC12COC1C2CO 3.43428 1.562270 1.296420 2.2111 67.74 -0.2357 0.0652 0.3009 997.9139 0.152994 -384.889260 -384.881020 -384.880076 -384.922133 30.399 -1679.678441 -1690.505481 -1700.582020 -1559.922741 12919 gdb_12920 CC12OCC1C2CO 3.00877 1.733820 1.433930 2.0534 67.70 -0.2353 0.0693 0.3046 951.0056 0.152982 -384.893323 -384.885087 -384.884142 -384.926243 30.460 -1682.228010 -1693.057560 -1703.133472 -1562.501803 12920 gdb_12921 CCC1C2CCC12C 3.21798 1.526350 1.277880 0.2374 82.47 -0.2384 0.0895 0.3279 1094.4639 0.200266 -313.052652 -313.043949 -313.043005 -313.085559 33.343 -2054.874857 -2068.966826 -2081.415350 -1908.910616 12921 gdb_12922 CCC1C2CCC12O 3.30044 1.535640 1.288070 1.2496 74.83 -0.2419 0.0821 0.3240 1045.5245 0.176585 -348.975678 -348.967206 -348.966262 -349.008482 32.254 -1870.239746 -1882.698937 -1893.961469 -1737.325810 12922 gdb_12923 CCC1C2COC12C 3.51715 1.543750 1.324600 1.5065 75.22 -0.2271 0.0821 0.3092 1037.8378 0.176211 -348.972243 -348.963786 -348.962841 -349.004974 31.793 -1868.084253 -1880.552857 -1891.814761 -1735.124508 12923 gdb_12924 CCC1C2OCC12C 3.34849 1.543420 1.279690 1.7518 75.30 -0.2279 0.0774 0.3053 1058.6504 0.176179 -348.968185 -348.959653 -348.958709 -349.001222 31.769 -1865.537821 -1877.959362 -1889.221894 -1732.770095 12924 gdb_12925 CCC1C2OCC12O 3.40569 1.563260 1.294680 1.1318 67.94 -0.2246 0.0628 0.2874 1008.3019 0.152681 -384.889641 -384.881543 -384.880599 -384.922152 30.471 -1679.917522 -1690.833668 -1700.910208 -1559.934663 12925 gdb_12926 COC1C2CCC12C 3.31887 1.679790 1.391120 1.0143 75.77 -0.2350 0.0901 0.3251 1000.8202 0.176329 -348.969186 -348.960697 -348.959753 -349.001841 31.690 -1866.165958 -1878.614481 -1889.877013 -1733.158523 12926 gdb_12927 COC1C2CCC12O 3.39763 1.690200 1.400100 1.1223 68.13 -0.2370 0.0821 0.3191 953.7030 0.152641 -384.891906 -384.883665 -384.882721 -384.924358 30.599 -1681.338829 -1692.165242 -1702.241782 -1561.318948 12927 gdb_12928 COC1C2COC12C 3.60698 1.670090 1.410250 2.5132 68.77 -0.2296 0.0782 0.3078 960.8883 0.152127 -384.883769 -384.875510 -384.874566 -384.916331 30.171 -1676.232789 -1687.047906 -1697.124446 -1556.281933 12928 gdb_12929 COC1C2NCC12O 3.47081 1.743100 1.429920 0.7699 64.67 -0.2109 0.0732 0.2841 919.7035 0.141266 -400.922046 -400.913893 -400.912949 -400.954472 29.914 -1551.647779 -1561.640233 -1571.123776 -1437.988957 12929 gdb_12930 COC1C2OCC12C 3.50968 1.735740 1.429760 1.5508 68.42 -0.2232 0.0697 0.2929 947.1302 0.152244 -384.881235 -384.872960 -384.872016 -384.913872 30.093 -1674.642681 -1685.447758 -1695.524298 -1554.738889 12930 gdb_12931 COC1C2OCC12O 3.56377 1.751680 1.439030 1.7047 60.94 -0.2260 0.0655 0.2915 900.3153 0.128529 -420.802176 -420.794165 -420.793221 -420.834609 28.995 -1488.699214 -1497.892221 -1506.782768 -1381.782348 12931 gdb_12932 OCC1C2CCC12O 3.36183 1.550160 1.298860 0.9779 67.44 -0.2450 0.0723 0.3174 988.1457 0.153393 -384.896591 -384.888422 -384.887478 -384.929052 30.890 -1684.278709 -1695.150303 -1705.226842 -1564.264475 12932 gdb_12933 OCC1C2OCC12O 3.49174 1.586370 1.313740 2.5537 60.45 -0.2319 0.0557 0.2876 946.4081 0.129429 -420.810337 -420.802519 -420.801574 -420.842697 29.127 -1493.820315 -1503.134431 -1512.024351 -1386.857641 12933 gdb_12934 CC12C(O)C1CC2=O 2.63695 2.163570 1.689060 4.2613 65.69 -0.2360 -0.0036 0.2324 846.5766 0.129042 -383.730625 -383.722752 -383.721808 -383.762631 29.258 -1580.476170 -1589.756401 -1598.646948 -1473.547382 12934 gdb_12935 CC12C(O)C1NC2=O 2.55965 2.272700 1.762230 4.6818 61.86 -0.2394 0.0107 0.2501 817.4369 0.118197 -399.787266 -399.779639 -399.778695 -399.818898 28.330 -1467.414736 -1475.960154 -1484.257705 -1366.628633 12935 gdb_12936 CC12C(O)C1OC2=N 2.68586 2.251630 1.681760 2.3052 62.64 -0.2503 0.0131 0.2634 825.9158 0.117803 -399.765360 -399.757828 -399.756884 -399.796923 28.219 -1453.668524 -1462.273555 -1470.571107 -1352.839123 12936 gdb_12937 CC12C(O)C1OC2=O 2.68625 2.273530 1.688500 3.5850 57.63 -0.2636 -0.0060 0.2576 808.1018 0.105804 -419.669103 -419.661729 -419.660785 -419.700624 27.158 -1405.537329 -1413.352953 -1421.057509 -1311.419136 12937 gdb_12938 CC1C2CC(=O)C12C 2.57523 2.075900 1.652310 3.1616 72.79 -0.2346 -0.0056 0.2290 899.6913 0.152624 -347.806752 -347.798561 -347.797617 -347.839062 30.572 -1764.579781 -1775.438197 -1785.514736 -1644.726817 12938 gdb_12939 CC1C2CC(=O)C12O 2.64848 2.077640 1.662690 3.4433 65.54 -0.2336 -0.0115 0.2221 859.0742 0.128855 -383.726344 -383.718419 -383.717475 -383.758361 29.484 -1577.789804 -1587.037404 -1595.927952 -1470.867918 12939 gdb_12940 CC1C2NC(=O)C12C 2.50609 2.195140 1.713920 3.6084 68.84 -0.2393 0.0113 0.2506 868.7331 0.141729 -363.865882 -363.857917 -363.856973 -363.897854 29.678 -1653.080217 -1663.191269 -1672.674813 -1539.392529 12940 gdb_12941 CC1C2NC(=O)C12O 2.57890 2.197150 1.721610 3.6555 61.54 -0.2362 0.0038 0.2400 827.8574 0.117971 -399.784285 -399.776610 -399.775666 -399.815942 28.577 -1465.544132 -1474.059429 -1482.356981 -1364.773717 12941 gdb_12942 CC1C2OC(=N)C12C 2.60982 2.187530 1.678080 2.5951 69.91 -0.2554 0.0222 0.2776 872.4609 0.141272 -363.843446 -363.835494 -363.834550 -363.875428 29.648 -1639.001425 -1649.120635 -1658.604178 -1525.320012 12942 gdb_12943 CC1C2OC(=N)C12N 2.67738 2.184640 1.686250 1.5766 66.31 -0.2410 0.0188 0.2598 847.8048 0.130600 -379.888224 -379.880520 -379.879576 -379.919862 29.174 -1518.495851 -1527.881504 -1536.772051 -1410.975949 12943 gdb_12944 CC1C2OC(=N)C12O 2.75030 2.165850 1.688570 1.8874 62.90 -0.2465 0.0103 0.2568 829.9892 0.117650 -399.763365 -399.755790 -399.754846 -399.794958 28.404 -1452.416644 -1460.994692 -1469.292243 -1351.606068 12944 gdb_12945 CC1C2OC(=O)C12C 2.61812 2.202220 1.680230 4.1680 64.76 -0.2703 0.0038 0.2741 855.2524 0.129252 -383.747015 -383.739199 -383.738254 -383.778976 28.625 -1590.761043 -1600.077041 -1608.966961 -1483.804016 12945 gdb_12946 CC1C2OC(=O)C12N 2.68182 2.200470 1.686680 3.3244 61.17 -0.2453 0.0006 0.2459 830.8473 0.118586 -399.791415 -399.783893 -399.782949 -399.822928 28.166 -1470.018271 -1478.629577 -1486.927129 -1369.157495 12946 gdb_12947 CC1C2OC(=O)C12O 2.73291 2.190770 1.693250 3.2690 57.71 -0.2581 -0.0086 0.2495 812.6437 0.105710 -419.665678 -419.658323 -419.657379 -419.697092 27.314 -1403.388110 -1411.215658 -1418.920213 -1309.202775 12947 gdb_12948 CC1N2CC(=O)C12C 2.67454 2.122030 1.663020 2.3290 69.28 -0.2372 -0.0208 0.2164 873.6979 0.140783 -363.844019 -363.835939 -363.834995 -363.876278 29.794 -1639.360987 -1649.399876 -1658.883420 -1525.853394 12948 gdb_12949 CN1C2CC(=O)C12C 2.60522 2.189300 1.714010 2.2018 69.55 -0.2264 -0.0175 0.2089 861.6041 0.140509 -363.838016 -363.829919 -363.828975 -363.870278 29.820 -1635.594051 -1645.622272 -1655.105816 -1522.088340 12949 gdb_12950 NC12C(O)C1NC2=O 2.62262 2.267340 1.768480 3.6340 58.14 -0.2241 0.0062 0.2303 793.2584 0.107507 -415.831682 -415.824289 -415.823345 -415.862976 27.899 -1346.682005 -1354.485079 -1362.189635 -1252.061178 12950 gdb_12951 NC12C(O)C1OC2=N 2.75301 2.251950 1.692040 1.3638 59.07 -0.2471 0.0100 0.2572 800.8458 0.107159 -415.810238 -415.802984 -415.802040 -415.841408 27.726 -1333.225702 -1341.116000 -1348.820555 -1238.527063 12951 gdb_12952 NC12C(O)C1OC2=O 2.75026 2.274450 1.696600 2.6837 54.07 -0.2523 -0.0087 0.2435 783.3120 0.095127 -435.713721 -435.706644 -435.705700 -435.744794 26.709 -1284.931354 -1292.044169 -1299.155728 -1196.909412 12952 gdb_12953 NC1C2NC(=N)C12O 2.71364 2.201850 1.741570 2.5410 63.27 -0.2339 0.0155 0.2493 812.5862 0.119673 -395.928563 -395.921012 -395.920068 -395.960046 28.718 -1395.204766 -1403.797246 -1412.094798 -1293.964974 12953 gdb_12954 NC1C2OC(=N)C12N 2.72693 2.206410 1.703110 1.7762 62.83 -0.2282 0.0160 0.2442 820.6823 0.119726 -395.930172 -395.922584 -395.921640 -395.961701 28.736 -1396.214428 -1404.783691 -1413.081242 -1295.003501 12954 gdb_12955 NC1C2OC(=O)C12N 2.73094 2.227040 1.702810 3.2076 57.76 -0.2354 -0.0016 0.2338 803.6887 0.107678 -415.833570 -415.826169 -415.825225 -415.864962 27.734 -1347.866742 -1355.664796 -1363.369352 -1253.307410 12955 gdb_12956 OC1C2CC(=O)C12O 2.93548 2.100430 1.624600 1.9471 59.10 -0.2422 -0.0117 0.2304 811.1403 0.105768 -419.655012 -419.647587 -419.646643 -419.686559 27.846 -1396.695099 -1404.478721 -1412.183277 -1302.593222 12956 gdb_12957 OC1C2NC(=N)C12O 2.72939 2.218680 1.738420 1.0848 59.57 -0.2414 0.0081 0.2495 794.4322 0.106909 -415.807340 -415.799939 -415.798995 -415.838734 27.923 -1331.407181 -1339.205235 -1346.909790 -1236.849104 12957 gdb_12958 OC1C2NC(=O)C12O 2.63807 2.271230 1.769840 4.4960 54.55 -0.2365 0.0024 0.2389 776.7617 0.094375 -435.705615 -435.698260 -435.697316 -435.736953 27.251 -1279.844766 -1286.783133 -1293.894693 -1191.989114 12958 gdb_12959 OC1C2OC(=N)C12O 2.75810 2.260050 1.699020 1.4855 55.48 -0.2487 0.0061 0.2547 783.7146 0.094145 -435.683200 -435.676038 -435.675094 -435.714319 27.019 -1265.779152 -1272.838628 -1279.950188 -1177.786075 12959 gdb_12960 OC1C2OC(=O)C12O 2.76605 2.277180 1.700620 3.0986 50.51 -0.2597 -0.0137 0.2460 766.5337 0.082198 -455.586416 -455.579454 -455.578510 -455.617424 25.917 -1217.317259 -1223.613685 -1230.132248 -1135.992093 12960 gdb_12961 CC12C(O)C1CC2O 2.38121 2.183180 1.857520 2.8423 67.46 -0.2456 0.0655 0.3111 858.1625 0.153507 -384.911523 -384.903575 -384.902630 -384.943130 30.949 -1693.648674 -1704.658946 -1714.734858 -1573.098547 12961 gdb_12962 CC1C2CC(C)C12C 2.17380 2.091610 1.694360 0.2278 82.25 -0.2384 0.0842 0.3226 978.8760 0.199627 -313.052290 -313.043399 -313.042455 -313.084843 34.248 -2054.647699 -2068.621697 -2081.070220 -1908.461319 12962 gdb_12963 CC1C2CC(C)C12O 2.23370 2.091220 1.715240 1.2263 74.73 -0.2383 0.0792 0.3175 934.4567 0.176075 -348.976129 -348.967476 -348.966532 -349.008483 33.138 -1870.522753 -1882.868365 -1894.130896 -1737.326437 12963 gdb_12964 CC1C2CC(O)C12C 2.21394 2.178040 1.771740 1.3218 75.34 -0.2425 0.0735 0.3160 920.1213 0.176312 -348.980497 -348.971909 -348.970965 -349.012780 32.892 -1873.263712 -1885.650112 -1896.912644 -1740.022844 12964 gdb_12965 CC1C2CC(O)C12O 2.24788 2.203820 1.790620 0.9407 67.78 -0.2465 0.0726 0.3191 876.1395 0.152630 -384.904165 -384.895846 -384.894902 -384.936194 31.801 -1689.031462 -1699.808929 -1709.885469 -1568.746145 12965 gdb_12966 CC1C2OC(C)C12C 2.24694 2.204530 1.701690 1.6830 75.09 -0.2268 0.0834 0.3102 933.5897 0.175605 -348.973088 -348.964468 -348.963523 -349.005448 32.667 -1868.614498 -1880.980818 -1892.242722 -1735.421948 12966 gdb_12967 CC1C2OC(C)C12O 2.30096 2.212710 1.723470 2.1624 67.70 -0.2263 0.0737 0.3000 888.7688 0.152126 -384.894782 -384.886535 -384.885590 -384.926714 31.465 -1683.143545 -1693.966193 -1704.042105 -1562.797359 12967 gdb_12968 CC1CC2C(O)C12C 2.24007 2.172870 1.757130 1.4761 74.84 -0.2360 0.0724 0.3083 919.8137 0.176349 -348.979661 -348.971165 -348.970221 -349.011783 32.801 -1872.739115 -1885.183246 -1896.445777 -1739.397217 12968 gdb_12969 CC1CC2C(O)C12O 2.28846 2.187170 1.793330 1.2407 67.55 -0.2397 0.0723 0.3120 873.7301 0.152388 -384.903671 -384.895285 -384.894341 -384.935780 31.890 -1688.721473 -1699.456897 -1709.533436 -1568.486356 12969 gdb_12970 CC1N2CC(O)C12C 2.29950 2.237490 1.766980 1.7354 71.60 -0.2248 0.0610 0.2859 893.9892 0.164498 -365.019950 -365.011444 -365.010500 -365.052206 32.175 -1749.416653 -1760.965329 -1771.634865 -1622.536216 12970 gdb_12971 CC1OC2C(O)C12C 2.37333 2.246590 1.765960 1.8105 67.39 -0.2299 0.0686 0.2985 873.6630 0.152405 -384.899279 -384.891155 -384.890211 -384.931135 31.028 -1685.965453 -1696.865285 -1706.941824 -1565.571577 12971 gdb_12972 CC1OC2C(O)C12O 2.38496 2.290490 1.787870 1.1463 60.02 -0.2300 0.0644 0.2945 829.7037 0.128744 -420.820429 -420.812585 -420.811641 -420.852010 29.926 -1500.153136 -1509.450937 -1518.341484 -1392.701632 12972 gdb_12973 CN1C2CC(O)C12C 2.32376 2.206030 1.839380 2.1095 72.12 -0.2252 0.0689 0.2941 883.6500 0.164186 -365.014978 -365.006478 -365.005534 -365.047231 32.154 -1746.296679 -1757.849119 -1768.518655 -1619.414359 12973 gdb_12974 OC1C2CC(O)C12O 2.40208 2.226670 1.876950 2.5801 59.94 -0.2386 0.0613 0.2999 813.8898 0.129820 -420.833755 -420.826082 -420.825138 -420.865107 29.832 -1508.515321 -1517.920426 -1526.810973 -1400.920118 12974 gdb_12975 CC12CC1C=CC2=O 2.75094 2.704620 1.638280 3.4153 70.33 -0.2368 -0.0498 0.1870 809.7119 0.131116 -346.630031 -346.623006 -346.622062 -346.660953 27.114 -1654.028383 -1663.841369 -1672.731916 -1546.675398 12975 gdb_12976 CC12CN1C=CC2=O 2.87226 2.732930 1.677500 2.7414 67.23 -0.2408 -0.0516 0.1892 781.1677 0.119420 -362.671302 -362.664433 -362.663489 -362.702115 26.167 -1531.322135 -1540.343832 -1548.641384 -1430.278126 12976 gdb_12977 CC12NC1C=CC2=O 2.80144 2.738930 1.639980 3.7115 66.57 -0.2328 -0.0573 0.1755 791.9268 0.119474 -362.664928 -362.657993 -362.657048 -362.695793 26.459 -1527.322393 -1536.302674 -1544.599598 -1426.311014 12977 gdb_12978 CC12OC1C=CC2=O 2.85625 2.756500 1.638110 3.2044 62.38 -0.2431 -0.0715 0.1716 776.8125 0.106626 -382.545940 -382.539057 -382.538112 -382.576818 25.857 -1464.927291 -1473.051650 -1480.755578 -1370.661634 12978 gdb_12979 OC12CC1C=CC2=O 2.89214 2.756370 1.668260 2.8748 63.37 -0.2502 -0.0624 0.1878 760.7215 0.107480 -382.551181 -382.544577 -382.543632 -382.581614 25.808 -1468.216065 -1476.515499 -1484.219427 -1373.671167 12979 gdb_12980 CC12CC1CCC2=O 2.68515 2.494310 1.559890 2.9691 71.51 -0.2335 -0.0068 0.2267 866.3336 0.154523 -347.837288 -347.829792 -347.828848 -347.868783 28.924 -1783.741396 -1795.035930 -1805.112470 -1663.377012 12980 gdb_12981 CC12CC1CNC2=O 2.70026 2.597900 1.602790 3.6345 68.19 -0.2363 0.0338 0.2701 836.0305 0.143813 -363.904964 -363.897587 -363.896643 -363.936304 28.187 -1677.604523 -1688.084551 -1697.568095 -1563.520250 12981 gdb_12982 CC12CC1COC2=N 2.71368 2.637870 1.615010 2.9864 69.37 -0.2515 0.0296 0.2811 832.8194 0.143603 -363.879151 -363.871941 -363.870997 -363.910292 27.776 -1661.406634 -1671.991455 -1681.474999 -1547.197486 12982 gdb_12983 CC12CC1COC2=O 2.73282 2.644440 1.627160 4.3273 64.18 -0.2610 0.0134 0.2744 814.5164 0.131453 -383.781086 -383.773999 -383.773054 -383.812189 26.816 -1612.140902 -1621.914355 -1630.804275 -1504.645473 12983 gdb_12984 CC12CC1OCC2=O 2.75343 2.554320 1.588130 2.1249 64.55 -0.2365 -0.0209 0.2156 823.9994 0.129997 -383.748516 -383.741150 -383.740205 -383.780022 27.590 -1591.702934 -1601.301312 -1610.191232 -1484.460391 12984 gdb_12985 CC12CN1CCC2=O 2.71112 2.582860 1.599530 2.0831 68.12 -0.2387 -0.0208 0.2179 837.5176 0.142571 -363.872141 -363.864750 -363.863806 -363.903603 28.142 -1657.007796 -1667.479038 -1676.962582 -1543.000078 12985 gdb_12986 CC12NC1CCC2=O 2.73869 2.539540 1.566620 3.1996 68.00 -0.2283 -0.0136 0.2147 845.6073 0.143019 -363.877794 -363.870427 -363.869483 -363.909189 28.185 -1660.555104 -1671.041407 -1680.524950 -1546.505343 12986 gdb_12987 CC12NC1CNC2=O 2.74421 2.644560 1.603520 3.9987 64.82 -0.2300 0.0282 0.2581 817.4847 0.132337 -379.943782 -379.936565 -379.935621 -379.974953 27.435 -1553.358996 -1563.050245 -1571.940793 -1445.546048 12987 gdb_12988 CC12NC1COC2=N 2.76921 2.682700 1.614240 3.5381 66.03 -0.2454 0.0222 0.2676 814.1372 0.132085 -379.918059 -379.910999 -379.910055 -379.949073 27.008 -1537.217582 -1547.007350 -1555.897898 -1429.306115 12988 gdb_12989 CC12NC1COC2=O 2.78487 2.690800 1.626000 5.0031 60.84 -0.2482 0.0057 0.2539 796.1230 0.119929 -399.818729 -399.811799 -399.810855 -399.849689 26.060 -1487.158052 -1496.140843 -1504.438395 -1385.950263 12989 gdb_12990 CC12OC1CCC2=O 2.78831 2.560270 1.569740 2.7698 64.23 -0.2389 -0.0262 0.2127 829.4710 0.130140 -383.762077 -383.754751 -383.753807 -383.793542 27.516 -1600.212583 -1609.836061 -1618.726609 -1492.944312 12990 gdb_12991 CC12OC1CNC2=O 2.79307 2.673310 1.604190 3.8106 61.07 -0.2411 0.0132 0.2543 801.2029 0.119385 -399.827557 -399.820382 -399.819438 -399.858763 26.821 -1492.697701 -1501.526753 -1509.824305 -1391.644280 12991 gdb_12992 CC12OC1COC2=N 2.82546 2.706610 1.616930 3.1067 62.33 -0.2634 0.0079 0.2713 797.4971 0.119200 -399.801999 -399.795001 -399.794057 -399.833019 26.342 -1476.659826 -1485.599947 -1493.897499 -1375.489688 12992 gdb_12993 CC12OC1COC2=O 2.84012 2.715080 1.627160 4.2085 57.16 -0.2618 -0.0094 0.2524 779.9254 0.106991 -419.701608 -419.694730 -419.693785 -419.732593 25.424 -1425.934509 -1434.061378 -1441.765306 -1331.479972 12993 gdb_12994 NC12CC1COC2=O 2.75180 2.693900 1.637930 3.2579 60.59 -0.2469 0.0098 0.2567 789.4260 0.120722 -399.825259 -399.818343 -399.817399 -399.856146 26.347 -1491.255686 -1500.247262 -1508.544814 -1390.002088 12994 gdb_12995 OC12CC1CCC2=O 2.80584 2.555860 1.590970 2.6721 64.80 -0.2422 -0.0213 0.2209 814.9319 0.131006 -383.760597 -383.753570 -383.752626 -383.791550 27.490 -1599.283870 -1609.094973 -1617.985521 -1491.694315 12995 gdb_12996 OC12CC1CNC2=O 2.83156 2.645650 1.632320 3.4537 61.16 -0.2459 0.0205 0.2665 786.4080 0.120251 -399.827537 -399.820618 -399.819674 -399.858334 26.812 -1492.685151 -1501.674845 -1509.972397 -1391.375078 12996 gdb_12997 OC12CC1COC2=N 2.81964 2.707800 1.643800 2.3747 62.44 -0.2467 0.0169 0.2635 783.4389 0.119850 -399.802033 -399.795191 -399.794247 -399.832777 26.561 -1476.681162 -1485.719174 -1494.016725 -1375.337831 12997 gdb_12998 OC12CC1COC2=O 2.81830 2.726200 1.657210 3.2482 57.28 -0.2619 0.0005 0.2624 765.8250 0.107700 -419.702062 -419.695320 -419.694376 -419.732806 25.602 -1426.219398 -1434.431608 -1442.136164 -1331.613631 12998 gdb_12999 OC12CC1NCC2=O 2.86145 2.565900 1.602400 1.7747 61.16 -0.2170 -0.0260 0.1910 793.0197 0.119401 -399.791884 -399.784865 -399.783921 -399.822880 27.074 -1470.312573 -1479.239516 -1487.537067 -1369.127374 12999 gdb_13000 OC12CC1OCC2=O 2.88712 2.610830 1.612570 1.3182 57.90 -0.2432 -0.0356 0.2075 774.4356 0.106183 -419.669110 -419.662112 -419.661168 -419.700210 26.356 -1405.541721 -1413.593289 -1421.297845 -1311.159348 13000 gdb_13001 CC12OC1CN=C2N 2.74095 2.657850 1.582990 2.2454 65.58 -0.2288 0.0201 0.2488 824.5563 0.131353 -379.923505 -379.916209 -379.915264 -379.954504 28.319 -1540.634996 -1550.276672 -1559.166592 -1432.714116 13001 gdb_13002 CC1=CCC2CC12C 2.62940 2.378620 1.530790 0.2977 80.50 -0.2155 0.0325 0.2481 921.7273 0.177417 -311.882836 -311.874910 -311.873966 -311.914372 31.242 -1948.656408 -1961.458847 -1972.721379 -1815.202814 13002 gdb_13003 CC1=CCC2CC12O 2.70953 2.417090 1.551410 1.3088 73.21 -0.2199 0.0280 0.2479 876.6325 0.153605 -347.805852 -347.798146 -347.797202 -347.837205 30.206 -1764.015023 -1775.177780 -1785.254320 -1643.561533 13003 gdb_13004 CC1=CCC2NC12C 2.67959 2.423380 1.527000 1.5975 77.01 -0.2218 0.0275 0.2493 902.8402 0.165946 -327.923378 -327.915582 -327.914638 -327.954841 30.465 -1825.492707 -1837.487542 -1848.157077 -1698.370679 13004 gdb_13005 CC1=CCC2OC12C 2.72474 2.455610 1.523710 1.7945 72.98 -0.2313 0.0148 0.2461 886.4044 0.152947 -347.809426 -347.801636 -347.800691 -347.840978 29.917 -1766.257740 -1777.367787 -1787.443699 -1645.929124 13005 gdb_13006 CC12CC1C=CC2O 2.62503 2.462880 1.664100 1.6235 72.02 -0.2310 0.0084 0.2394 849.0103 0.154178 -347.800457 -347.792907 -347.791963 -347.831686 29.782 -1760.629612 -1771.890261 -1781.966800 -1640.098310 13006 gdb_13007 CC12NC1C=CC2O 2.75988 2.461480 1.728150 2.5768 68.29 -0.2326 0.0028 0.2354 817.7296 0.143218 -363.843820 -363.836609 -363.835665 -363.874781 28.505 -1639.236113 -1649.820307 -1659.303851 -1524.914013 13007 gdb_13008 CC12OC1C=CC2O 2.81721 2.503960 1.727120 2.0779 64.26 -0.2495 -0.0116 0.2379 800.3513 0.130300 -383.727257 -383.720056 -383.719111 -383.758274 27.981 -1578.362720 -1588.064637 -1596.954557 -1470.813325 13008 gdb_13009 CC1C=CC2CC12C 2.56679 2.426110 1.636790 0.2563 79.41 -0.2227 0.0233 0.2460 895.4947 0.177502 -311.876309 -311.868477 -311.867533 -311.907777 31.060 -1944.560657 -1957.422082 -1968.684613 -1811.064393 13009 gdb_13010 CC1C=CC2CC12O 2.62175 2.469400 1.658350 1.2911 72.23 -0.2260 0.0193 0.2453 850.9619 0.153847 -347.798950 -347.791419 -347.790475 -347.830100 29.939 -1759.683956 -1770.956527 -1781.033067 -1639.103081 13010 gdb_13011 CC1C=CC2NC12C 2.64043 2.459030 1.663070 1.5728 75.87 -0.2254 0.0165 0.2419 870.5224 0.166182 -327.917394 -327.909731 -327.908787 -327.948716 30.213 -1821.737693 -1833.815986 -1844.485522 -1694.527186 13011 gdb_13012 CC1C=CC2OC12C 2.69687 2.497350 1.670950 1.7753 71.74 -0.2420 0.0031 0.2452 851.0804 0.153320 -347.803273 -347.795644 -347.794700 -347.834633 29.613 -1762.396677 -1773.607753 -1783.684292 -1641.947580 13012 gdb_13013 OC1C=CC2CC12O 2.67651 2.513350 1.687830 1.5697 64.81 -0.2336 0.0029 0.2364 804.0996 0.130472 -383.722849 -383.715611 -383.714667 -383.753778 28.630 -1575.596660 -1585.275359 -1594.165907 -1467.992045 13013 gdb_13014 CC12CC1CCC2O 2.49224 2.381350 1.557260 1.4705 73.72 -0.2492 0.0773 0.3265 907.2217 0.178121 -349.012328 -349.004433 -349.003489 -349.043912 31.288 -1893.237951 -1906.059215 -1917.321747 -1759.558454 13014 gdb_13015 CC12CC1OCC2O 2.53193 2.443340 1.601000 1.3775 66.41 -0.2316 0.0679 0.2995 862.2023 0.153934 -384.925548 -384.917849 -384.916905 -384.957062 29.825 -1702.449487 -1713.616010 -1723.692549 -1581.841002 13015 gdb_13016 CC12CN1CCC2O 2.52371 2.472970 1.605660 2.0679 70.57 -0.2267 0.0672 0.2939 876.5432 0.166279 -365.047592 -365.039776 -365.038832 -365.079188 30.476 -1766.762257 -1778.743914 -1789.413450 -1639.467664 13016 gdb_13017 CC12NC1CCC2O 2.59289 2.408250 1.589610 2.2212 70.30 -0.2329 0.0730 0.3060 879.4317 0.167046 -365.058280 -365.050608 -365.049664 -365.089810 30.200 -1773.469073 -1785.541091 -1796.210627 -1646.133065 13017 gdb_13018 CC12OC1CCC2O 2.65122 2.437980 1.585660 1.7644 66.50 -0.2487 0.0812 0.3299 862.8278 0.154004 -384.943454 -384.935768 -384.934824 -384.975088 29.689 -1713.685663 -1724.860344 -1734.936883 -1593.152480 13018 gdb_13019 CC1CCC2CC12C 2.43103 2.355910 1.533110 0.2110 81.09 -0.2526 0.0841 0.3367 954.7576 0.201591 -313.086933 -313.078820 -313.077876 -313.118634 32.481 -2076.386493 -2090.848693 -2103.297216 -1929.665476 13019 gdb_13020 CC1CCC2CC12O 2.48382 2.396170 1.553720 1.1914 73.79 -0.2500 0.0743 0.3242 909.0943 0.177844 -349.010501 -349.002617 -349.001673 -349.042009 31.438 -1892.091492 -1904.919659 -1916.182190 -1758.364304 13020 gdb_13021 CC1CCC2OC12C 2.57093 2.417860 1.549220 1.7884 73.88 -0.2504 0.0856 0.3360 912.0085 0.177360 -349.018501 -349.010533 -349.009588 -349.050238 31.055 -1897.111564 -1909.887020 -1921.148924 -1763.528076 13021 gdb_13022 CC1COC2CC12C 2.47218 2.424160 1.572410 1.5195 73.62 -0.2237 0.0805 0.3042 908.9283 0.177456 -349.001798 -348.993855 -348.992910 -349.033465 31.038 -1886.630281 -1899.421425 -1910.683329 -1753.002867 13022 gdb_13023 CC1COC2CC12O 2.51284 2.475180 1.592630 2.3404 66.43 -0.2257 0.0664 0.2921 864.0145 0.153628 -384.923889 -384.916190 -384.915246 -384.955347 30.001 -1701.408450 -1712.574972 -1722.651512 -1580.764824 13023 gdb_13024 CC1OCC2CC12C 2.53406 2.433680 1.600650 1.4791 74.43 -0.2465 0.0873 0.3338 900.4715 0.177451 -349.011027 -349.003108 -349.002164 -349.042640 30.942 -1892.421562 -1905.227766 -1916.490297 -1758.760262 13024 gdb_13025 CC1OCC2CC12O 2.57518 2.482410 1.621900 1.2884 67.18 -0.2504 0.0702 0.3207 855.7224 0.153766 -384.932626 -384.924980 -384.924036 -384.963979 29.852 -1706.890996 -1718.090777 -1728.167316 -1586.181482 13025 gdb_13026 CC1OCC2NC12C 2.60814 2.453200 1.616620 2.8462 71.26 -0.2341 0.0726 0.3067 878.4871 0.165957 -365.051825 -365.044003 -365.043059 -365.083450 30.163 -1769.418503 -1781.396395 -1792.065930 -1642.142107 13026 gdb_13027 CC1OCC2OC12C 2.66184 2.489100 1.621310 2.2550 67.39 -0.2506 0.0863 0.3369 859.9635 0.153077 -384.937387 -384.929603 -384.928659 -384.969068 29.512 -1709.878566 -1720.991751 -1731.068290 -1589.374875 13027 gdb_13028 OC1CCC2CC12O 2.55454 2.440690 1.587530 1.6516 66.80 -0.2470 0.0699 0.3170 859.3798 0.154456 -384.934796 -384.927196 -384.926252 -384.966108 30.118 -1708.252690 -1719.481337 -1729.557876 -1587.517449 13028 gdb_13029 OC1COC2CC12O 2.57896 2.513500 1.631990 1.9921 59.55 -0.2309 0.0588 0.2896 815.1089 0.130182 -420.846390 -420.838964 -420.838020 -420.877678 28.698 -1516.443897 -1526.003997 -1534.894544 -1408.808533 13029 gdb_13030 N=C1OCC1CC#C 4.05840 1.430460 1.114140 2.6107 67.59 -0.2608 0.0216 0.2824 1025.5106 0.118013 -362.622791 -362.614981 -362.614036 -362.655530 28.212 -1500.881046 -1509.312257 -1517.609181 -1401.045619 13030 gdb_13031 N=C1OCC1CC#N 4.11617 1.426450 1.115610 5.2845 62.77 -0.2793 0.0067 0.2859 1001.3953 0.107773 -378.729455 -378.722018 -378.721074 -378.762018 26.128 -1419.209495 -1426.985586 -1434.690142 -1325.641000 13031 gdb_13032 O=C1CCC1CC#C 4.00640 1.396480 1.100940 2.9729 70.97 -0.2387 -0.0213 0.2173 1060.5314 0.128394 -346.578085 -346.569912 -346.568968 -346.611336 29.626 -1621.431800 -1630.524406 -1639.414953 -1515.540284 13032 gdb_13033 O=C1CCC1CC#N 4.06034 1.395700 1.105270 5.8874 65.97 -0.2562 -0.0350 0.2212 1034.5712 0.118226 -362.685604 -362.677824 -362.676880 -362.718629 27.497 -1540.296769 -1548.746805 -1557.044357 -1440.640810 13033 gdb_13034 C#CCN1CCC1=O 3.96568 1.387310 1.162030 3.3871 68.68 -0.2502 0.0241 0.2742 1025.6405 0.118011 -362.645939 -362.637960 -362.637016 -362.679197 28.214 -1515.406625 -1523.731787 -1532.029338 -1415.896875 13034 gdb_13035 C1CN(C1=O)CC#N 3.96632 1.396980 1.168490 3.7373 63.88 -0.2684 0.0045 0.2729 998.7874 0.107631 -378.751710 -378.744081 -378.743137 -378.784824 26.200 -1433.174708 -1440.830317 -1448.534873 -1339.951971 13035 gdb_13036 O=C1CNC1CC#C 4.78153 1.231040 1.021750 2.2958 68.03 -0.2457 -0.0321 0.2136 1097.1897 0.117158 -362.617398 -362.609413 -362.608469 -362.650352 28.813 -1497.496890 -1505.818287 -1514.115839 -1397.796378 13036 gdb_13037 O=C1CNC1CC#N 4.79454 1.236140 1.025580 3.0770 63.01 -0.2626 -0.0467 0.2159 1068.4646 0.106930 -378.725268 -378.717659 -378.716715 -378.758072 26.704 -1416.582115 -1424.250275 -1431.954830 -1323.164850 13037 gdb_13038 O=C1COC1CC#C 4.93518 1.243340 1.041730 0.5856 64.56 -0.2582 -0.0410 0.2172 1069.6850 0.104429 -382.495743 -382.487862 -382.486917 -382.528698 27.889 -1433.428221 -1440.926326 -1448.630254 -1340.465901 13038 gdb_13039 O=C1COC1CC#N 4.95079 1.244950 1.042850 3.2468 59.51 -0.2809 -0.0563 0.2247 1043.6411 0.094185 -398.602212 -398.594705 -398.593761 -398.635011 25.795 -1351.634306 -1358.477919 -1365.589478 -1264.951467 13039 gdb_13040 O=C1NCC1CC#C 3.95008 1.462940 1.124560 3.8718 67.43 -0.2458 0.0312 0.2769 1018.4870 0.117933 -362.647339 -362.639269 -362.638325 -362.680435 28.781 -1516.285137 -1524.553196 -1532.850747 -1416.673731 13040 gdb_13041 O=C1NCC1CC#N 4.00277 1.457630 1.125330 6.9256 62.52 -0.2633 0.0160 0.2793 995.3141 0.107755 -378.754315 -378.746643 -378.745699 -378.787178 26.657 -1434.809369 -1442.437996 -1450.142551 -1341.429127 13041 gdb_13042 O=C1OCC1CC#C 4.08380 1.454090 1.128780 3.9497 62.75 -0.2665 0.0039 0.2704 1000.1942 0.106092 -382.527548 -382.519909 -382.518965 -382.560187 27.135 -1453.386145 -1461.036107 -1468.740663 -1360.225531 13042 gdb_13043 O=C1OCC1CC#N 4.14125 1.444340 1.127160 5.8748 57.96 -0.2906 -0.0116 0.2791 978.8583 0.095833 -398.633109 -398.625842 -398.624898 -398.665563 25.068 -1371.022451 -1378.016667 -1385.128226 -1284.123122 13043 gdb_13044 N=C1OCC1CC=O 4.25977 1.279930 1.030630 3.3277 62.87 -0.2516 -0.0265 0.2251 1076.5192 0.118076 -399.802289 -399.794484 -399.793540 -399.835572 27.045 -1476.841804 -1485.275525 -1493.573076 -1377.091718 13044 gdb_13045 N=C1OCC1NC=O 4.68386 1.375420 1.122970 1.6399 60.24 -0.2655 0.0058 0.2713 997.1879 0.107614 -415.874888 -415.867282 -415.866338 -415.908444 26.267 -1373.794159 -1381.463574 -1389.168129 -1280.592757 13045 gdb_13046 N=C1OCC1OC=O 4.33348 1.388280 1.110670 3.9306 56.70 -0.2846 -0.0144 0.2702 994.7119 0.094661 -435.741903 -435.734436 -435.733492 -435.775016 25.265 -1302.615813 -1309.483899 -1316.595458 -1215.873989 13046 gdb_13047 N=COC1CCC1=O 4.27365 1.376890 1.095400 3.7291 64.69 -0.2448 -0.0417 0.2031 1047.9916 0.117426 -399.795748 -399.787799 -399.786855 -399.829183 27.600 -1472.737268 -1481.080627 -1489.378179 -1373.082563 13047 gdb_13048 N=COC1CNC1=O 4.15104 1.441540 1.129460 3.6351 61.11 -0.2512 0.0071 0.2583 1002.7058 0.107175 -415.864587 -415.856831 -415.855887 -415.897615 26.646 -1367.330188 -1374.905477 -1382.610032 -1273.797462 13048 gdb_13049 N=COC1COC1=N 4.27446 1.413470 1.121030 2.6113 61.28 -0.2671 -0.0028 0.2643 1008.9730 0.107062 -415.839949 -415.832363 -415.831419 -415.872874 26.192 -1351.869622 -1359.551587 -1367.256142 -1258.272262 13049 gdb_13050 N=COC1COC1=O 4.35591 1.398460 1.116220 3.0929 56.61 -0.2703 -0.0196 0.2507 997.7279 0.094908 -435.742265 -435.734762 -435.733817 -435.775572 25.201 -1302.842971 -1309.688467 -1316.799399 -1216.222884 13050 gdb_13051 O=CCC1CCC1=O 4.14234 1.266950 1.024260 3.9661 66.04 -0.2477 -0.0322 0.2155 1107.7368 0.128497 -383.757171 -383.749033 -383.748089 -383.790883 28.403 -1597.134024 -1606.247965 -1615.138513 -1491.275766 13051 gdb_13052 O=CCC1CNC1=O 4.14474 1.307290 1.041090 4.9921 62.53 -0.2477 -0.0238 0.2239 1068.3371 0.118061 -399.826850 -399.818847 -399.817903 -399.860287 27.559 -1492.254053 -1500.563527 -1508.861078 -1392.600603 13052 gdb_13053 O=CCC1COC1=O 4.30718 1.288260 1.038480 3.6406 58.01 -0.2610 -0.0356 0.2255 1054.9655 0.106074 -419.705991 -419.698347 -419.697403 -419.739191 26.003 -1428.684881 -1436.331078 -1444.035633 -1335.620276 13053 gdb_13054 O=CCC1NCC1=O 4.58622 1.161940 0.972460 3.2503 63.59 -0.2461 -0.0386 0.2075 1132.4176 0.117101 -399.794318 -399.786282 -399.785338 -399.828188 27.630 -1471.839930 -1480.128696 -1488.426248 -1372.458192 13054 gdb_13055 O=CCC1OCC1=O 4.74095 1.169430 0.984000 2.4636 60.01 -0.2549 -0.0465 0.2084 1108.3018 0.104354 -419.673494 -419.665559 -419.664615 -419.707354 26.743 -1408.292721 -1415.756313 -1423.460868 -1315.642272 13055 gdb_13056 C1CN(C1=O)CC=O 4.35524 1.222620 1.021810 2.9788 64.40 -0.2495 -0.0381 0.2115 1102.4931 0.117699 -399.825536 -399.817561 -399.816617 -399.859215 27.201 -1491.429506 -1499.756550 -1508.054102 -1391.927914 13056 gdb_13057 O=CNC1CCC1=O 4.07877 1.319390 1.107720 2.8577 64.43 -0.2504 -0.0316 0.2188 1049.3709 0.118310 -399.830751 -399.822930 -399.821986 -399.864120 27.525 -1494.701965 -1503.125646 -1511.423197 -1395.005845 13057 gdb_13058 O=CNC1CNC1=O 4.61009 1.374410 1.117070 2.1621 59.73 -0.2622 0.0122 0.2744 997.1793 0.107739 -415.899046 -415.891299 -415.890355 -415.932380 26.693 -1388.953521 -1396.534457 -1404.239013 -1295.612812 13058 gdb_13059 O=CNC1COC1=O 4.38663 1.302550 1.117390 3.3210 56.33 -0.2738 -0.0106 0.2633 1009.0202 0.095756 -435.777782 -435.770439 -435.769495 -435.810577 25.208 -1325.130208 -1332.076105 -1339.187665 -1238.188836 13059 gdb_13060 O=COC1CCC1=O 4.32268 1.359710 1.088310 5.0239 60.00 -0.2593 -0.0484 0.2109 1030.9402 0.105136 -419.698226 -419.690437 -419.689493 -419.731674 26.619 -1423.812273 -1431.367482 -1439.072037 -1330.903291 13060 gdb_13061 O=COC1CNC1=O 4.18660 1.427750 1.125240 5.3138 56.44 -0.2655 -0.0058 0.2597 984.0532 0.094773 -435.766685 -435.759042 -435.758098 -435.799852 25.718 -1318.166741 -1324.924385 -1332.035945 -1231.458802 13061 gdb_13062 O=COC1COC1=O 4.72358 1.244960 1.037500 4.2890 52.97 -0.2905 -0.0270 0.2635 1038.2551 0.082655 -455.644142 -455.636922 -455.635978 -455.677024 24.176 -1253.540844 -1259.675372 -1266.193935 -1173.391629 13062 gdb_13063 CC#CC1CCC1=O 4.26012 1.117330 0.940650 2.5250 75.46 -0.2302 -0.0208 0.2094 1245.2217 0.128393 -346.590582 -346.581898 -346.580953 -346.625948 29.787 -1629.273780 -1638.045729 -1646.935649 -1524.709446 13063 gdb_13064 CC#CC1CNC1=O 4.24496 1.139260 0.966210 3.5048 71.82 -0.2349 0.0296 0.2645 1203.3322 0.117940 -362.659884 -362.651311 -362.650367 -362.695149 28.941 -1524.157238 -1532.109659 -1540.407211 -1425.906898 13064 gdb_13065 CC#CC1COC1=N 4.40090 1.125480 0.962210 2.5272 71.52 -0.2527 0.0221 0.2747 1208.3044 0.117919 -362.634154 -362.625784 -362.624840 -362.670511 28.407 -1508.011431 -1516.091237 -1524.388788 -1410.446332 13065 gdb_13066 CC#CC1COC1=O 4.45864 1.124970 0.964240 4.0306 66.81 -0.2539 0.0048 0.2587 1189.2123 0.106057 -382.539292 -382.531158 -382.530214 -382.573549 27.343 -1460.755611 -1468.094956 -1475.799512 -1368.610307 13066 gdb_13067 CC#CC1NCC1=O 4.29906 1.127200 0.948770 2.2525 72.13 -0.2351 -0.0274 0.2077 1221.6241 0.117024 -362.624751 -362.616244 -362.615300 -362.659770 28.987 -1502.110964 -1510.104801 -1518.402353 -1403.706258 13067 gdb_13068 CC#CC1OCC1=O 4.18041 1.158470 0.982590 1.2335 68.37 -0.2446 -0.0360 0.2086 1179.8781 0.104385 -382.504296 -382.495915 -382.494971 -382.539098 28.034 -1438.795306 -1445.979656 -1453.684212 -1346.991994 13068 gdb_13069 CC#CC1CCC1C 4.12908 1.114420 0.964200 0.1348 84.39 -0.2362 0.0560 0.2922 1289.3479 0.176064 -311.843722 -311.834393 -311.833449 -311.879183 33.125 -1924.112021 -1936.034065 -1947.296596 -1793.121400 13069 gdb_13070 CC#CC1CCC1O 3.47755 1.283230 1.078230 1.7392 76.75 -0.2426 0.0461 0.2887 1163.2560 0.152818 -347.772158 -347.763305 -347.762361 -347.806535 31.632 -1742.871735 -1753.314739 -1763.391279 -1624.315832 13070 gdb_13071 CC#CC1COC1C 4.01882 1.157860 0.989640 1.8907 76.65 -0.2450 0.0460 0.2911 1227.6668 0.152001 -347.766873 -347.757638 -347.756694 -347.802840 31.488 -1739.555349 -1749.758646 -1759.835185 -1621.997186 13071 gdb_13072 CC#CC1OCC1C 3.79159 1.204730 1.009230 1.9421 76.85 -0.2418 0.0300 0.2718 1216.0179 0.151999 -347.762960 -347.753715 -347.752771 -347.799110 31.429 -1737.099907 -1747.296928 -1757.373467 -1619.656577 13072 gdb_13073 CC#CC1OCC1O 3.78901 1.238400 1.037100 2.1914 70.14 -0.2405 0.0301 0.2706 1161.3163 0.128189 -383.683571 -383.674510 -383.673566 -383.719233 30.368 -1550.949362 -1559.484112 -1568.374659 -1446.314746 13073 gdb_13074 CC1CCC1CC#C 3.93809 1.263140 1.047230 0.8461 80.65 -0.2562 0.0583 0.3145 1170.6428 0.175946 -311.830506 -311.821716 -311.820772 -311.863770 33.064 -1915.818862 -1928.079133 -1939.341665 -1783.449604 13074 gdb_13075 CC1CCC1CC#N 4.18257 1.220750 1.033550 4.1998 75.47 -0.2999 0.0382 0.3381 1156.4584 0.165978 -327.939457 -327.931107 -327.930162 -327.972552 30.807 -1835.582424 -1847.229619 -1857.898527 -1709.484491 13075 gdb_13076 CC1CCN1CC#N 4.42189 1.271260 1.069350 4.6231 72.62 -0.2301 0.0269 0.2570 1110.8735 0.153841 -343.972868 -343.964574 -343.963630 -344.005958 30.037 -1707.943956 -1718.737111 -1728.813650 -1588.220259 13076 gdb_13077 CC1COC1CC#C 4.28798 1.265020 1.053350 2.3286 73.78 -0.2428 0.0545 0.2974 1135.3965 0.152028 -347.752471 -347.743767 -347.742823 -347.786565 31.330 -1730.517965 -1741.054468 -1751.131008 -1611.784477 13077 gdb_13078 CC1COC1CC#N 4.28335 1.271420 1.057960 5.6421 68.66 -0.2625 0.0331 0.2955 1106.6807 0.141823 -363.860723 -363.852383 -363.851438 -363.894813 29.209 -1649.842898 -1659.718634 -1669.201550 -1537.484274 13078 gdb_13079 CC1OCC1CC#C 4.30309 1.250850 1.049120 1.4047 73.43 -0.2444 0.0503 0.2948 1132.1160 0.152098 -347.753960 -347.745313 -347.744369 -347.787618 31.309 -1731.452326 -1742.024597 -1752.101137 -1612.445244 13079 gdb_13080 CC1OCC1CC#N 4.29361 1.256080 1.053430 3.4338 68.45 -0.2591 0.0292 0.2883 1103.9012 0.141899 -363.861922 -363.853674 -363.852730 -363.895310 29.188 -1650.595281 -1660.528749 -1670.012292 -1537.796146 13080 gdb_13081 CN1CCC1CC#N 3.66988 1.462240 1.107490 4.1226 72.98 -0.2263 0.0332 0.2595 1068.9707 0.153956 -343.979558 -343.971230 -343.970286 -344.012690 29.987 -1712.141991 -1722.913811 -1732.990350 -1592.444650 13081 gdb_13082 OC1CCC1CC#C 4.03932 1.295600 1.071710 2.0058 73.37 -0.2532 0.0597 0.3129 1109.4117 0.152453 -347.756800 -347.748252 -347.747308 -347.789897 31.843 -1733.234451 -1743.868846 -1753.945386 -1613.875337 13082 gdb_13083 OC1CCC1CC#N 4.02647 1.305130 1.077580 5.1849 68.29 -0.2735 0.0401 0.3135 1080.0617 0.142258 -363.866310 -363.858129 -363.857185 -363.899275 29.713 -1653.348791 -1663.324301 -1672.807845 -1540.284219 13083 gdb_13084 OC1CNC1CC#N 4.46773 1.267520 1.076590 3.5560 65.31 -0.2497 0.0345 0.2842 1067.6189 0.131246 -379.906680 -379.898744 -379.897800 -379.939652 28.621 -1530.077158 -1539.317228 -1548.207775 -1423.394352 13084 gdb_13085 OC1COC1CC#C 4.33319 1.310150 1.082320 3.0878 66.71 -0.2448 0.0518 0.2966 1071.4854 0.128293 -383.676776 -383.668275 -383.667330 -383.710442 30.235 -1546.685438 -1555.571593 -1564.461513 -1440.798315 13085 gdb_13086 OC1COC1CC#N 4.33156 1.319630 1.089690 6.4807 61.67 -0.2670 0.0335 0.3005 1041.4332 0.118087 -399.785421 -399.777296 -399.776352 -399.818943 28.108 -1466.256982 -1474.489900 -1482.787452 -1366.656871 13086 gdb_13087 CC1CCC1CC=O 3.70400 1.240040 1.046690 2.8208 75.79 -0.2465 -0.0187 0.2278 1173.1392 0.175959 -349.008306 -348.999526 -348.998582 -349.042406 31.755 -1890.714110 -1902.980028 -1914.242560 -1758.613425 13087 gdb_13088 CC1CCC1NC=O 3.75837 1.279060 1.122780 3.6506 73.45 -0.2470 0.0308 0.2777 1121.3378 0.165890 -365.084493 -365.076017 -365.075073 -365.118201 30.937 -1789.917967 -1801.485468 -1812.155003 -1663.948673 13088 gdb_13089 CC1CCC1OC=O 4.22734 1.215760 1.041830 3.9395 69.81 -0.2763 0.0099 0.2862 1145.8923 0.152842 -384.957663 -384.949269 -384.948325 -384.991406 29.921 -1722.601939 -1733.332343 -1743.408882 -1603.392172 13089 gdb_13090 CC1CCN1CC=O 4.31889 1.162920 1.004420 3.1302 72.86 -0.2200 -0.0213 0.1988 1188.0966 0.163909 -365.045464 -365.036793 -365.035848 -365.079341 31.003 -1765.426918 -1776.872055 -1787.540963 -1639.563673 13090 gdb_13091 CC1COC1CC=O 4.13121 1.188740 0.996400 3.7574 68.75 -0.2445 -0.0210 0.2235 1173.8750 0.151962 -384.931094 -384.922303 -384.921359 -384.966764 30.154 -1705.929652 -1716.410935 -1726.487475 -1587.929095 13091 gdb_13092 CC1OCC1CC=O 4.13829 1.157980 0.975130 1.3329 68.82 -0.2490 -0.0267 0.2223 1184.5241 0.151955 -384.930401 -384.921733 -384.920789 -384.964783 30.137 -1705.494788 -1716.053255 -1726.129794 -1586.685999 13092 gdb_13093 CC1OCC1NC=O 3.86576 1.308900 1.129040 2.6861 66.05 -0.2538 0.0203 0.2742 1072.5018 0.141728 -401.006389 -400.997976 -400.997031 -401.040756 29.359 -1604.573771 -1614.403072 -1623.885988 -1492.132943 13093 gdb_13094 CC1OCC1OC=N 4.20221 1.288760 1.080510 3.1547 67.05 -0.2556 0.0160 0.2716 1096.6410 0.141032 -400.974748 -400.966331 -400.965387 -401.008942 29.255 -1584.718759 -1594.545550 -1604.029093 -1472.169372 13094 gdb_13095 CC1OCC1OC=O 4.25352 1.258130 1.058060 2.8085 62.60 -0.2621 -0.0016 0.2605 1090.1926 0.128742 -420.877964 -420.869712 -420.868768 -420.912018 28.280 -1536.256866 -1545.298643 -1554.189191 -1430.357192 13095 gdb_13096 OC1CCC1CC=O 3.79836 1.240070 1.050180 1.5151 68.60 -0.2501 -0.0224 0.2277 1126.3570 0.152647 -384.935005 -384.926579 -384.925635 -384.968765 30.408 -1708.383840 -1719.094163 -1729.170703 -1589.184740 13096 gdb_13097 OC1CCC1NC=O 4.10368 1.302390 1.119810 4.3551 66.73 -0.2438 0.0343 0.2781 1071.1928 0.142338 -401.011096 -401.002909 -401.001965 -401.044265 29.654 -1607.527456 -1617.498574 -1626.982117 -1494.334872 13097 gdb_13098 OC1CCC1OC=N 3.70511 1.494500 1.207410 2.6141 66.72 -0.2520 0.0188 0.2708 1015.0673 0.141814 -400.980367 -400.972248 -400.971304 -401.013633 29.402 -1588.244732 -1598.258520 -1607.742064 -1475.113017 13098 gdb_13099 OC1CCC1OC=O 3.73855 1.449560 1.175420 3.5846 62.17 -0.2702 0.0013 0.2715 1012.6171 0.129457 -420.883123 -420.875098 -420.874153 -420.916769 28.503 -1539.494185 -1548.678407 -1557.568327 -1433.338488 13099 gdb_13100 OC1COC1CC=O 4.24459 1.222760 1.022370 4.8507 61.91 -0.2419 -0.0180 0.2239 1110.0718 0.128208 -420.855023 -420.846463 -420.845519 -420.889569 29.063 -1521.861182 -1530.709687 -1539.600234 -1416.270243 13100 gdb_13101 CN=CN1CCC1=O 4.49626 1.293410 1.023890 4.6362 73.53 -0.2411 -0.0170 0.2241 1137.5912 0.129911 -379.940889 -379.932749 -379.931805 -379.973995 28.338 -1551.543613 -1560.655671 -1569.546219 -1444.944894 13101 gdb_13102 CCN=C1NCC1O 4.13485 1.200230 0.990750 2.3962 72.33 -0.2314 0.0261 0.2575 1208.8317 0.152989 -381.106237 -381.097266 -381.096322 -381.140614 31.670 -1654.958351 -1665.326055 -1675.402594 -1535.786234 13102 gdb_13103 CCN=C1OCC1C 3.98002 1.214200 1.021230 2.0770 75.59 -0.2460 0.0314 0.2773 1221.7737 0.164668 -365.067045 -365.058096 -365.057152 -365.101711 31.459 -1778.969190 -1790.239879 -1800.909414 -1653.601049 13103 gdb_13104 CCN=C1OCC1N 4.06328 1.200210 1.010160 0.8743 71.99 -0.2404 0.0229 0.2633 1206.6986 0.153942 -381.109796 -381.100973 -381.100029 -381.144182 31.019 -1657.191656 -1667.652231 -1677.728770 -1538.025187 13104 gdb_13105 CCN=C1OCC1O 4.11071 1.223110 1.030450 0.6727 68.32 -0.2550 0.0163 0.2713 1169.9227 0.140944 -400.987420 -400.978623 -400.977679 -401.021969 30.314 -1592.670553 -1602.258890 -1611.742434 -1480.343932 13105 gdb_13106 CCCC1CCC1=O 3.96481 1.163290 0.957930 2.5388 76.05 -0.2364 -0.0171 0.2193 1268.0249 0.175892 -349.024534 -349.015622 -349.014678 -349.058693 32.167 -1900.897326 -1913.080413 -1924.342945 -1768.833664 13106 gdb_13107 CCCC1CNC1=O 3.87730 1.205930 0.986370 3.4020 72.63 -0.2442 0.0362 0.2803 1219.3799 0.165530 -365.094482 -365.085715 -365.084771 -365.128363 31.293 -1796.186154 -1807.571050 -1818.240585 -1670.325419 13107 gdb_13108 CCCC1COC1=N 3.97154 1.183630 0.977340 2.3525 72.90 -0.2616 0.0279 0.2894 1228.1107 0.165634 -365.070343 -365.061824 -365.060880 -365.103919 30.729 -1781.038714 -1792.579232 -1803.248768 -1654.986589 13108 gdb_13109 CCCC1COC1=O 4.02317 1.189150 0.983330 3.8759 67.95 -0.2703 0.0101 0.2804 1206.5022 0.153663 -384.975125 -384.966759 -384.965815 -385.008645 29.693 -1733.559501 -1744.307475 -1754.384015 -1614.209799 13109 gdb_13110 CCCC1NCC1=O 4.30500 1.065180 0.906240 2.5443 73.09 -0.2416 -0.0232 0.2184 1305.4731 0.164604 -365.062221 -365.053472 -365.052527 -365.096209 31.370 -1775.942086 -1787.338277 -1798.007185 -1650.148495 13110 gdb_13111 CCCC1OCC1=O 4.39066 1.081530 0.928770 1.1725 69.52 -0.2554 -0.0308 0.2246 1269.5129 0.151936 -384.942589 -384.933960 -384.933016 -384.976540 30.438 -1713.142868 -1723.725807 -1733.802347 -1594.063623 13111 gdb_13112 CCCN1CCC1=O 4.14960 1.135280 0.954710 3.6470 74.21 -0.2387 0.0398 0.2785 1262.5827 0.165419 -365.094166 -365.085382 -365.084437 -365.128564 30.881 -1795.987861 -1807.362089 -1818.030997 -1670.451548 13112 gdb_13113 CCNC1COC1=N 3.99469 1.261110 1.031010 2.7085 70.11 -0.2313 0.0240 0.2553 1164.1058 0.154213 -381.105799 -381.097410 -381.096465 -381.139280 30.044 -1654.683502 -1665.416416 -1675.492328 -1534.949137 13113 gdb_13114 CCNC1COC1=O 4.05976 1.263940 1.035140 4.3218 65.14 -0.2375 0.0065 0.2441 1144.3342 0.142218 -401.010031 -401.001786 -401.000842 -401.043469 29.023 -1606.859159 -1616.793881 -1626.277425 -1493.835375 13114 gdb_13115 CCOC1CCC1=O 4.06765 1.259250 1.026450 2.1001 69.75 -0.2254 -0.0247 0.2007 1174.0279 0.151786 -384.940913 -384.932250 -384.931306 -384.974855 30.680 -1712.091163 -1722.652767 -1732.729307 -1593.006270 13115 gdb_13116 CCOC1CNC1=O 3.96949 1.308680 1.057120 2.6508 66.35 -0.2316 0.0248 0.2564 1127.6265 0.141441 -401.010015 -401.001504 -401.000559 -401.043742 29.764 -1606.849119 -1616.616924 -1626.099840 -1494.006685 13116 gdb_13117 CCOC1COC1=N 4.07788 1.287510 1.050920 1.6769 66.63 -0.2540 0.0160 0.2699 1133.5446 0.141428 -400.986023 -400.977717 -400.976772 -401.019539 29.263 -1591.793923 -1601.690367 -1611.173283 -1478.819085 13117 gdb_13118 CCOC1COC1=O 4.14597 1.281130 1.049260 3.3893 61.74 -0.2536 -0.0020 0.2516 1118.8784 0.129403 -420.889412 -420.881240 -420.880296 -420.922930 28.256 -1543.440589 -1552.532567 -1561.423115 -1437.204570 13118 gdb_13119 COCC1CCC1=O 4.04898 1.205200 1.025430 2.2674 69.47 -0.2379 -0.0218 0.2161 1167.4368 0.152015 -384.934371 -384.925610 -384.924665 -384.969086 30.409 -1707.985999 -1718.486107 -1728.562019 -1589.386171 13119 gdb_13120 COCC1CNC1=O 3.50334 1.552060 1.142570 3.4811 65.56 -0.2513 0.0295 0.2808 1031.6218 0.141953 -401.004741 -400.996311 -400.995367 -401.038222 29.499 -1603.539636 -1613.358269 -1622.841813 -1490.542835 13120 gdb_13121 COCC1COC1=N 3.59541 1.503750 1.123860 1.9151 65.84 -0.2529 0.0213 0.2742 1044.4146 0.141901 -400.979918 -400.971673 -400.970729 -401.013292 29.009 -1587.962980 -1597.897703 -1607.381246 -1474.899036 13121 gdb_13122 COCC1COC1=O 4.48076 1.188110 1.031020 3.6624 61.41 -0.2656 0.0063 0.2719 1126.5124 0.129854 -420.884679 -420.876509 -420.875565 -420.918432 27.932 -1540.470589 -1549.563822 -1558.454370 -1434.382035 13122 gdb_13123 COCC1NCC1=O 4.52287 1.119500 0.944220 1.7210 66.59 -0.2428 -0.0273 0.2155 1222.7492 0.140717 -400.973564 -400.965046 -400.964102 -401.007464 29.609 -1583.975788 -1593.739201 -1603.222744 -1471.241914 13123 gdb_13124 COCC1OCC1=O 4.55594 1.135560 0.963910 1.0625 62.99 -0.2621 -0.0367 0.2254 1192.1944 0.127945 -420.851956 -420.843555 -420.842611 -420.885805 28.706 -1519.936612 -1528.884890 -1537.775438 -1413.908299 13124 gdb_13125 OCCC1CCC1=O 4.05429 1.166450 0.958150 1.9338 68.72 -0.2397 -0.0201 0.2197 1205.7537 0.152477 -384.944613 -384.935908 -384.934964 -384.978578 30.918 -1714.412946 -1724.948195 -1735.024734 -1595.342486 13125 gdb_13126 OCCC1CNC1=O 3.97023 1.197380 0.981480 3.7450 65.16 -0.2489 0.0312 0.2801 1162.7856 0.142211 -401.014699 -401.006169 -401.005225 -401.048378 30.040 -1609.788371 -1619.544253 -1629.027797 -1496.915817 13126 gdb_13127 OCCC1COC1=N 4.07346 1.173320 0.970900 2.1888 65.49 -0.2631 0.0230 0.2861 1172.2648 0.142300 -400.990452 -400.982161 -400.981216 -401.023841 29.487 -1594.573160 -1604.479017 -1613.961933 -1481.518629 13127 gdb_13128 OCCC1COC1=O 4.12216 1.179670 0.977620 3.0567 60.61 -0.2719 0.0049 0.2768 1150.3114 0.130290 -420.894904 -420.886762 -420.885818 -420.928254 28.453 -1546.886869 -1555.997672 -1564.888219 -1440.545428 13128 gdb_13129 OCCC1NCC1=O 4.40536 1.056400 0.900760 2.7037 65.70 -0.2447 -0.0278 0.2169 1247.0645 0.141242 -400.982189 -400.973682 -400.972738 -401.015985 30.101 -1589.388053 -1599.158368 -1608.641912 -1476.588918 13129 gdb_13130 OCCC1OCC1=O 4.49511 1.083180 0.928280 2.2269 62.23 -0.2589 -0.0330 0.2260 1206.9910 0.128432 -420.862050 -420.853607 -420.852663 -420.895881 29.208 -1526.270688 -1535.192611 -1544.083158 -1420.231080 13130 gdb_13131 C1CN(C1=O)CCO 3.75321 1.396310 1.111430 3.5800 66.85 -0.2368 0.0403 0.2771 1067.3313 0.142148 -401.015422 -401.007009 -401.006065 -401.049259 29.474 -1610.242060 -1620.071361 -1629.554904 -1497.468652 13131 gdb_13132 CC1CCC1CCO 3.97083 1.045750 0.905140 1.3250 78.31 -0.2612 0.0815 0.3427 1339.7824 0.199949 -350.193431 -350.184105 -350.183161 -350.227638 34.281 -2006.539094 -2020.239498 -2032.688021 -1861.134591 13132 gdb_13133 CC1COC1CCO 3.87337 1.116440 0.945890 1.0289 71.34 -0.2427 0.0812 0.3239 1266.5188 0.176091 -386.118038 -386.108786 -386.107841 -386.152897 32.607 -1822.896075 -1834.865181 -1846.127085 -1691.015646 13133 gdb_13134 CC1OCC1CCO 3.90353 1.081060 0.924810 2.2969 71.20 -0.2411 0.0756 0.3167 1281.1142 0.176035 -386.117378 -386.108183 -386.107239 -386.151995 32.592 -1822.481919 -1834.486793 -1845.749325 -1690.449633 13134 gdb_13135 CCCC1CCC1C 3.43172 1.108790 0.936490 0.1266 85.55 -0.2789 0.0848 0.3637 1373.5880 0.223309 -314.273274 -314.263744 -314.262800 -314.307538 35.597 -2192.974528 -2208.324653 -2221.959168 -2034.490855 13135 gdb_13136 CCCC1CCC1O 3.52375 1.115700 0.946680 1.4616 78.09 -0.2522 0.0752 0.3274 1320.0571 0.200083 -350.200080 -350.190901 -350.189957 -350.234010 34.236 -2010.711401 -2024.504049 -2036.952572 -1865.133078 13136 gdb_13137 CCCC1COC1C 3.81290 1.080630 0.925780 1.8142 78.34 -0.2391 0.0834 0.3224 1343.3939 0.199460 -350.197599 -350.188188 -350.187244 -350.232365 33.867 -2009.154551 -2022.801617 -2035.250140 -1864.100826 13137 gdb_13138 CCCC1OCC1C 3.80224 1.112150 0.945590 1.6664 78.64 -0.2393 0.0859 0.3252 1329.7215 0.199475 -350.198107 -350.188641 -350.187697 -350.233129 33.874 -2009.473326 -2023.085878 -2035.534402 -1864.580243 13138 gdb_13139 CCCC1OCC1O 3.81019 1.151490 0.974480 2.2920 71.76 -0.2435 0.0626 0.3061 1260.2939 0.175728 -386.121889 -386.112635 -386.111691 -386.156582 32.771 -1825.312612 -1837.280464 -1848.542995 -1693.328016 13139 gdb_13140 CCOC1CCC1C 3.91651 1.186830 1.007790 0.9010 79.15 -0.2413 0.0845 0.3258 1265.8097 0.199222 -350.196533 -350.187168 -350.186224 -350.230910 34.059 -2008.485627 -2022.161558 -2034.610081 -1863.187800 13140 gdb_13141 CCOC1CCC1O 3.46811 1.316740 1.087490 2.4869 71.87 -0.2460 0.0797 0.3256 1166.0381 0.176166 -386.123611 -386.114767 -386.113822 -386.157398 32.482 -1826.393182 -1838.618313 -1849.880217 -1693.840064 13141 gdb_13142 CCOC1COC1C 3.87961 1.223000 1.025360 2.1783 72.08 -0.2440 0.0779 0.3219 1211.9981 0.175185 -386.118699 -386.109452 -386.108507 -386.153605 32.394 -1823.310858 -1835.283102 -1846.545006 -1691.459922 13142 gdb_13143 COCC1CCC1C 3.57308 1.190410 0.996840 0.9700 79.07 -0.2497 0.0830 0.3327 1270.8077 0.199610 -350.186593 -350.177317 -350.176373 -350.220696 33.778 -2002.248187 -2015.979967 -2028.428490 -1856.778423 13143 gdb_13144 COCC1CCC1O 3.67460 1.196120 1.006310 1.4675 71.61 -0.2546 0.0669 0.3215 1219.2769 0.176241 -386.112585 -386.103612 -386.102668 -386.146482 32.479 -1819.474268 -1831.618450 -1842.880981 -1686.990176 13144 gdb_13145 COCC1COC1C 3.95184 1.161740 0.987880 1.9822 71.93 -0.2412 0.0847 0.3259 1239.5986 0.175674 -386.110412 -386.101240 -386.100296 -386.144961 32.106 -1818.110691 -1830.129999 -1841.392530 -1686.035734 13145 gdb_13146 COCC1OCC1C 3.73583 1.284570 1.050000 1.4122 71.41 -0.2440 0.0702 0.3142 1177.7523 0.175783 -386.109533 -386.100336 -386.099392 -386.144426 32.076 -1817.559111 -1829.562730 -1840.825262 -1685.700017 13146 gdb_13147 COCC1OCC1O 4.00280 1.205410 1.010010 2.8324 65.15 -0.2441 0.0573 0.3014 1184.2658 0.151801 -422.031971 -422.022925 -422.021980 -422.066753 31.010 -1632.555025 -1642.875665 -1652.951577 -1513.741216 13147 gdb_13148 OCCC1CCC1O 3.58868 1.120010 0.949940 2.2572 70.94 -0.2547 0.0755 0.3302 1256.1616 0.176663 -386.120208 -386.111242 -386.110298 -386.153999 32.957 -1824.257769 -1836.406344 -1847.668875 -1691.707161 13148 gdb_13149 OCCC1OCC1O 3.92477 1.138650 0.965870 3.4232 64.28 -0.2470 0.0587 0.3057 1205.8542 0.152334 -422.042135 -422.033066 -422.032122 -422.077019 31.518 -1638.933026 -1649.239234 -1659.315774 -1520.183223 13149 gdb_13150 N=C(C#N)N1CCC1 3.87368 1.603260 1.163690 5.9464 69.43 -0.2444 -0.0373 0.2071 983.7124 0.119863 -358.836264 -358.828493 -358.827549 -358.869096 27.008 -1473.962165 -1482.417221 -1490.714773 -1373.824906 13150 gdb_13151 C#CC(=O)C1CCC1 4.24650 1.366640 1.131600 2.8375 72.40 -0.2594 -0.0560 0.2034 1051.7751 0.129250 -346.572028 -346.563966 -346.563022 -346.605310 28.973 -1617.630978 -1626.793237 -1635.683785 -1511.758915 13151 gdb_13152 O=C(C#C)C1CCO1 4.43031 1.439440 1.208300 4.0198 64.68 -0.2520 -0.0620 0.1900 974.6237 0.105250 -382.488197 -382.480294 -382.479349 -382.521750 27.227 -1428.693038 -1436.177338 -1443.881266 -1336.105968 13152 gdb_13153 C#CC(=O)C1COC1 4.24991 1.439350 1.171660 3.3570 64.52 -0.2556 -0.0667 0.1889 982.8760 0.105343 -382.487565 -382.479665 -382.478720 -382.521320 27.121 -1428.296453 -1435.782635 -1443.486563 -1335.836139 13153 gdb_13154 C#CC(=O)N1CCC1 3.94981 1.567320 1.146410 4.2084 70.34 -0.2426 -0.0234 0.2192 1001.7056 0.118138 -362.636922 -362.628801 -362.627857 -362.670734 28.023 -1509.748376 -1517.984432 -1526.281983 -1410.586266 13154 gdb_13155 C1CC(C1)C(=O)C#N 4.23911 1.375190 1.133480 3.8705 67.11 -0.2898 -0.0841 0.2057 1027.8501 0.118688 -362.672875 -362.665114 -362.664170 -362.705948 27.182 -1532.309207 -1540.771166 -1549.068717 -1432.683368 13155 gdb_13156 O=C(C#N)C1CCN1 4.27759 1.478950 1.231820 2.7962 63.38 -0.2508 -0.0914 0.1594 952.3364 0.107500 -378.712561 -378.704992 -378.704048 -378.745201 26.289 -1408.608358 -1416.301618 -1424.006174 -1315.088182 13156 gdb_13157 O=C(C#N)C1CCO1 4.40154 1.449860 1.207260 3.7283 59.55 -0.2758 -0.0909 0.1848 952.4418 0.094559 -398.587848 -398.580225 -398.579281 -398.621142 25.520 -1342.620766 -1349.391589 -1356.503148 -1256.248545 13157 gdb_13158 C1C(CO1)C(=O)C#N 4.34470 1.424220 1.176660 2.6072 59.51 -0.2728 -0.0962 0.1766 961.7501 0.094685 -398.586701 -398.579070 -398.578126 -398.620491 25.370 -1341.901014 -1348.666816 -1355.778375 -1255.840037 13158 gdb_13159 C1CN(C1)C(=O)C#N 3.96267 1.575880 1.152090 5.5793 65.02 -0.2672 -0.0481 0.2191 977.5390 0.107756 -378.739423 -378.731674 -378.730730 -378.772577 26.162 -1425.464505 -1433.044813 -1440.749369 -1332.266868 13159 gdb_13160 N=C(C=O)N1CCC1 3.44238 1.752410 1.188290 3.5397 69.19 -0.2276 -0.0564 0.1712 978.5230 0.130650 -379.915071 -379.907036 -379.906092 -379.948615 27.703 -1535.342586 -1544.520532 -1553.411080 -1429.018716 13160 gdb_13161 C1CC(C1)C(=O)C=O 3.71816 1.445960 1.176290 1.3239 66.15 -0.2476 -0.0937 0.1540 1024.1300 0.129291 -383.747922 -383.739887 -383.738943 -383.781891 27.921 -1591.330194 -1600.508768 -1609.399315 -1485.633205 13161 gdb_13162 O=CC(=O)C1CCO1 3.78058 1.579400 1.242510 2.0009 58.51 -0.2452 -0.1003 0.1449 944.4932 0.105169 -419.663122 -419.655254 -419.654310 -419.696836 26.294 -1401.784197 -1409.289833 -1416.994388 -1309.042132 13162 gdb_13163 C1C(CO1)C(=O)C=O 3.74434 1.548230 1.214880 1.2821 58.48 -0.2578 -0.1045 0.1533 952.0069 0.105424 -419.663176 -419.655350 -419.654406 -419.696944 26.107 -1401.818083 -1409.350073 -1417.054629 -1309.109903 13163 gdb_13164 C1CN(C1)C(=O)C=O 3.45834 1.754690 1.190190 3.0343 64.31 -0.2441 -0.0709 0.1732 962.9868 0.118432 -399.815275 -399.807381 -399.806436 -399.848351 26.910 -1484.990636 -1493.368509 -1501.665433 -1385.110656 13164 gdb_13165 CC(C#C)C1CCC1 3.47239 1.406460 1.059200 0.6502 80.85 -0.2556 0.0568 0.3124 1148.5006 0.175981 -311.831084 -311.822275 -311.821331 -311.864410 33.047 -1916.181563 -1928.429911 -1939.692442 -1783.851210 13165 gdb_13166 CC(C#C)C1CCO1 2.88161 1.797770 1.386700 1.5154 72.68 -0.2435 0.0535 0.2971 968.6914 0.152372 -347.753770 -347.745225 -347.744281 -347.786955 31.149 -1731.333099 -1741.969377 -1752.045916 -1612.029205 13166 gdb_13167 CC(C#C)C1COC1 3.51878 1.443370 1.087840 1.6653 73.04 -0.2461 0.0487 0.2948 1087.3390 0.152262 -347.748578 -347.739898 -347.738953 -347.782446 31.150 -1728.075072 -1738.626636 -1748.702548 -1609.199767 13167 gdb_13168 CC(C#N)C1CCC1 3.51092 1.409400 1.063920 4.0313 75.63 -0.3020 0.0380 0.3399 1122.9273 0.165814 -327.940307 -327.931851 -327.930907 -327.973514 30.938 -1836.115807 -1847.696485 -1858.366021 -1710.088154 13168 gdb_13169 CC(C#N)C1CCO1 2.93251 1.812810 1.404630 3.8021 67.66 -0.2607 0.0347 0.2954 941.9132 0.142160 -363.862635 -363.854442 -363.853498 -363.895719 29.059 -1651.042695 -1661.010675 -1670.494219 -1538.052797 13169 gdb_13170 CC(C#N)C1COC1 3.55041 1.451250 1.097630 3.3287 67.93 -0.2595 0.0291 0.2886 1059.6444 0.141997 -363.856453 -363.848098 -363.847153 -363.890335 29.089 -1647.163434 -1657.029758 -1666.512674 -1534.674288 13170 gdb_13171 CC(C#N)N1CCC1 3.09266 1.656140 1.335010 3.1137 72.13 -0.2356 0.0320 0.2676 989.1965 0.154183 -343.976315 -343.968014 -343.967070 -344.009220 30.001 -1710.106980 -1720.895742 -1730.972281 -1590.267193 13171 gdb_13172 NC(C#N)C1CCC1 3.56144 1.417620 1.071410 4.6687 72.09 -0.2585 0.0231 0.2815 1096.5316 0.154846 -343.979985 -343.971611 -343.970667 -344.013131 30.539 -1712.409938 -1723.152892 -1733.229431 -1592.721381 13172 gdb_13173 NC(C#N)C1CCO1 2.95642 1.850920 1.432050 2.6401 64.03 -0.2624 0.0264 0.2888 908.8842 0.131570 -379.905476 -379.897481 -379.896536 -379.938329 28.457 -1529.321637 -1538.524684 -1547.414604 -1422.564158 13173 gdb_13174 NC(C#N)C1COC1 3.64564 1.460830 1.118370 2.5097 64.71 -0.2575 0.0183 0.2758 1028.0578 0.131374 -379.899150 -379.891010 -379.890066 -379.932461 28.543 -1525.352015 -1534.464073 -1543.354620 -1418.881935 13174 gdb_13175 OC(C#C)C1CCC1 3.93009 1.348680 1.178370 1.2956 73.55 -0.2615 0.0315 0.2929 1065.8650 0.152635 -347.753245 -347.744730 -347.743785 -347.786294 31.673 -1731.003657 -1741.658760 -1751.734672 -1611.614422 13175 gdb_13176 OC(C#C)C1CCO1 3.71615 1.492660 1.131520 1.2158 66.61 -0.2445 0.0255 0.2700 1031.3251 0.128570 -383.673769 -383.665312 -383.664368 -383.707249 30.091 -1544.798519 -1553.712284 -1562.602832 -1438.794678 13176 gdb_13177 OC(C#C)C1COC1 4.09296 1.394430 1.230400 2.0751 65.82 -0.2475 0.0231 0.2706 995.5939 0.128879 -383.670082 -383.661754 -383.660810 -383.703322 29.771 -1542.484893 -1551.479607 -1560.370154 -1436.330450 13177 gdb_13178 OC(C#N)C1CCC1 3.65833 1.407070 1.073610 3.5222 68.63 -0.2926 0.0112 0.3038 1079.7979 0.142187 -363.859607 -363.851381 -363.850436 -363.892720 29.718 -1649.142598 -1659.089870 -1668.572786 -1536.170897 13178 gdb_13179 OC(C#N)C1CCO1 3.72283 1.507180 1.141560 4.5035 61.45 -0.2649 0.0042 0.2691 1003.8485 0.118294 -399.779134 -399.771067 -399.770122 -399.812370 28.031 -1462.311833 -1470.581147 -1478.878071 -1362.532255 13179 gdb_13180 OC(C#N)C1COC1 3.71476 1.461240 1.125030 2.6627 61.06 -0.2635 0.0018 0.2653 1007.5591 0.118499 -399.775519 -399.767523 -399.766578 -399.808684 27.804 -1460.043388 -1468.357255 -1476.654179 -1360.219256 13180 gdb_13181 CC(C=O)C1CCC1 3.28914 1.390340 1.048990 2.7436 75.84 -0.2434 -0.0185 0.2249 1153.2490 0.175852 -349.008917 -349.000036 -348.999092 -349.043158 31.912 -1891.097518 -1903.300058 -1914.562589 -1759.085312 13181 gdb_13182 CC(C=O)C1CCO1 2.76806 1.840960 1.368960 1.8764 67.46 -0.2432 -0.0256 0.2176 966.0963 0.152229 -384.931507 -384.922920 -384.921976 -384.965315 30.099 -1706.188813 -1716.798108 -1726.874648 -1587.019834 13182 gdb_13183 CC(C=O)C1COC1 3.21241 1.474080 1.092150 3.0392 68.09 -0.2490 -0.0294 0.2196 1081.3313 0.152018 -384.925699 -384.916917 -384.915972 -384.960619 30.087 -1702.544241 -1713.031172 -1723.107084 -1584.073052 13183 gdb_13184 CC(C=O)N1CCC1 3.77923 1.375050 1.073650 2.8290 72.96 -0.2265 -0.0227 0.2039 1115.0659 0.164148 -365.045520 -365.036861 -365.035917 -365.079293 30.899 -1765.462059 -1776.914725 -1787.584261 -1639.533552 13184 gdb_13185 CN(C=O)C1CCC1 4.91334 1.143420 1.095180 3.8062 73.86 -0.2376 0.0322 0.2698 1146.2501 0.165855 -365.077413 -365.068929 -365.067985 -365.111268 30.453 -1785.475203 -1797.037684 -1807.707219 -1659.598153 13185 gdb_13186 CN(C=O)C1COC1 3.81478 1.382700 1.202010 3.7115 65.48 -0.2455 0.0177 0.2632 1031.6902 0.141800 -400.989299 -400.980858 -400.979913 -401.023814 28.729 -1593.849642 -1603.661373 -1613.144289 -1481.501686 13186 gdb_13187 OC(C=O)C1CCC1 4.34004 1.286620 1.190040 2.1533 68.74 -0.2702 -0.0369 0.2334 1058.8457 0.153057 -384.938512 -384.930385 -384.929441 -384.971494 29.810 -1710.584514 -1721.482463 -1731.559002 -1590.897212 13187 gdb_13188 OC(C=O)C1CCO1 4.52174 1.337030 1.096390 2.3235 61.49 -0.2556 -0.0394 0.2162 1048.0805 0.129197 -420.859593 -420.851568 -420.850624 -420.892879 28.203 -1524.728898 -1533.913120 -1542.803668 -1418.347298 13188 gdb_13189 OC(C=O)C1COC1 4.46545 1.310670 1.230220 2.9139 61.11 -0.2481 -0.0472 0.2009 998.0601 0.129278 -420.854294 -420.846351 -420.845407 -420.887415 27.982 -1521.403728 -1530.639406 -1539.529953 -1414.918588 13189 gdb_13190 CCC(=O)C1CCC1 5.07842 1.105820 1.025980 2.4912 75.87 -0.2379 -0.0087 0.2292 1234.7418 0.176311 -349.021794 -349.012888 -349.011944 -349.056509 31.819 -1899.177951 -1911.364804 -1922.627335 -1767.463185 13190 gdb_13191 CCC(=O)C1CCO1 4.31246 1.299270 1.087370 1.6079 68.00 -0.2335 -0.0143 0.2192 1125.3178 0.152104 -384.941483 -384.932709 -384.931765 -384.976519 30.260 -1712.448843 -1722.940794 -1733.017333 -1594.050445 13191 gdb_13192 CCC(=O)C1COC1 5.03568 1.152870 1.053330 3.2819 68.11 -0.2500 -0.0192 0.2308 1163.4731 0.152397 -384.937846 -384.929092 -384.928148 -384.972702 30.028 -1710.166593 -1720.671094 -1730.747633 -1591.655243 13192 gdb_13193 CCC(=O)N1CCC1 4.86022 1.239680 1.019420 3.8042 73.74 -0.2319 0.0365 0.2685 1181.5862 0.164996 -365.086439 -365.077345 -365.076400 -365.122247 30.921 -1791.139099 -1802.318800 -1812.987708 -1666.487574 13193 gdb_13194 CNC(=O)C1CCC1 5.42064 1.099240 1.074280 3.3261 73.83 -0.2411 0.0310 0.2722 1193.1282 0.166055 -365.088732 -365.079944 -365.079000 -365.123250 31.060 -1792.577977 -1803.949696 -1814.619231 -1667.116965 13194 gdb_13195 CNC(=O)C1CCO1 3.99939 1.427760 1.177380 2.7284 65.44 -0.2346 0.0320 0.2666 1047.4786 0.142486 -401.012502 -401.004074 -401.003130 -401.046404 29.073 -1608.409733 -1618.229622 -1627.713165 -1495.677114 13195 gdb_13196 CNC(=O)C1COC1 5.70690 1.111740 1.082330 4.5614 66.09 -0.2444 0.0197 0.2641 1138.6430 0.142237 -401.004964 -400.996343 -400.995399 -401.039789 29.270 -1603.679571 -1613.378350 -1622.861893 -1491.526142 13196 gdb_13197 CNC(=O)N1CCC1 4.91880 1.309910 1.072680 3.6967 70.46 -0.2304 0.0617 0.2922 1118.7262 0.154601 -381.142593 -381.133843 -381.132898 -381.176596 30.200 -1677.772068 -1688.278452 -1698.354364 -1558.365263 13197 gdb_13198 COC(=O)C1CCC1 5.51474 1.126580 1.103630 1.5135 69.33 -0.2658 0.0112 0.2770 1153.8445 0.153738 -384.965763 -384.957274 -384.956330 -385.000290 29.619 -1727.684762 -1738.355552 -1748.432092 -1608.966961 13198 gdb_13199 COC(=O)C1CCN1 4.86785 1.326240 1.185250 2.0661 64.76 -0.2289 0.0085 0.2374 1049.7891 0.142522 -401.005377 -400.997042 -400.996098 -401.039099 28.784 -1603.938732 -1613.816979 -1623.300522 -1491.093161 13199 gdb_13200 COC(=O)C1CCO1 5.20301 1.280880 1.170200 1.2326 61.60 -0.2481 -0.0043 0.2439 1053.8820 0.129663 -420.881447 -420.873073 -420.872129 -420.916176 27.987 -1538.442480 -1547.407701 -1556.298249 -1432.966375 13200 gdb_13201 COC(=O)C1COC1 5.79082 1.142420 1.114410 2.9118 61.64 -0.2511 -0.0006 0.2505 1097.9906 0.129904 -420.881548 -420.873224 -420.872280 -420.916358 27.825 -1538.505858 -1547.502455 -1556.393002 -1433.080581 13201 gdb_13202 COC(=O)N1CCC1 5.01230 1.345130 1.095360 2.6004 66.69 -0.2369 0.0540 0.2908 1084.9144 0.142317 -401.022915 -401.014374 -401.013429 -401.056890 28.799 -1614.943985 -1624.692965 -1634.175881 -1502.257174 13202 gdb_13203 C1CC(C1)C(=O)CO 5.42926 1.083280 1.040930 3.0694 69.07 -0.2622 -0.0280 0.2342 1176.7722 0.153300 -384.945606 -384.937300 -384.936356 -384.979530 29.931 -1715.036063 -1725.821687 -1735.898227 -1595.939875 13203 gdb_13204 OCC(=O)C1CCO1 4.23775 1.337210 1.138710 3.4037 61.09 -0.2550 -0.0327 0.2223 1043.9925 0.129096 -420.864344 -420.856177 -420.855233 -420.898294 28.414 -1527.710194 -1536.805309 -1545.695857 -1421.745259 13204 gdb_13205 C1C(CO1)C(=O)CO 5.64768 1.100300 1.055770 2.4270 61.51 -0.2599 -0.0399 0.2199 1118.5507 0.129345 -420.860719 -420.852544 -420.851599 -420.895033 28.196 -1525.435473 -1534.525569 -1543.415489 -1419.698952 13205 gdb_13206 C1CN(C1)C(=O)CO 5.08398 1.245870 1.026490 4.9528 66.57 -0.2465 0.0217 0.2681 1119.7877 0.142183 -401.010644 -401.002265 -401.001320 -401.044717 28.931 -1607.243822 -1617.094458 -1626.577374 -1494.618506 13206 gdb_13207 CC(CO)C1CCC1 3.99811 1.150920 0.954500 1.3481 78.40 -0.2620 0.0789 0.3409 1270.6587 0.199848 -350.194708 -350.185397 -350.184453 -350.228709 34.345 -2007.340423 -2021.050239 -2033.498763 -1861.806653 13207 gdb_13208 CC(CO)C1CCO1 3.92829 1.237730 1.015980 0.9109 71.17 -0.2431 0.0749 0.3180 1185.0496 0.176170 -386.118679 -386.109544 -386.108600 -386.152798 32.618 -1823.298308 -1835.340833 -1846.603365 -1690.953522 13208 gdb_13209 CC(CO)C1COC1 4.04695 1.164150 0.971130 2.4066 70.73 -0.2430 0.0703 0.3133 1212.7029 0.176167 -386.112512 -386.103386 -386.102442 -386.146673 32.485 -1819.428460 -1831.476633 -1842.739164 -1687.110030 13209 gdb_13210 CCC(C)C1CCC1 3.82102 1.151390 0.950200 0.0547 85.54 -0.2807 0.0859 0.3666 1330.4716 0.223345 -314.272852 -314.263352 -314.262408 -314.307036 35.570 -2192.709719 -2208.078669 -2221.713185 -2034.175845 13210 gdb_13211 CCC(C)C1CCO1 4.37876 1.151230 1.084690 1.5114 78.13 -0.2404 0.0808 0.3212 1220.7388 0.199601 -350.195149 -350.185799 -350.184854 -350.229703 33.803 -2007.617154 -2021.302498 -2033.750394 -1862.430397 13211 gdb_13212 CCC(C)C1COC1 3.86273 1.165520 0.967420 1.9730 77.76 -0.2413 0.0724 0.3136 1271.4548 0.199653 -350.190919 -350.181587 -350.180642 -350.225293 33.730 -2004.962791 -2018.659430 -2031.107326 -1859.663082 13212 gdb_13213 CCC(O)C1CCC1 4.13742 1.144570 0.959700 1.4584 78.51 -0.2555 0.0717 0.3271 1286.8683 0.199718 -350.199929 -350.190618 -350.189674 -350.234026 34.417 -2010.616647 -2024.326464 -2036.774987 -1865.143118 13213 gdb_13214 CCC(O)C1CCO1 4.77016 1.177450 1.132120 1.5970 71.22 -0.2524 0.0718 0.3242 1156.1208 0.176641 -386.126949 -386.118164 -386.117220 -386.160565 32.083 -1828.487807 -1840.749961 -1852.012492 -1695.827385 13214 gdb_13215 CCC(O)C1COC1 4.11329 1.176110 0.996410 2.5498 70.85 -0.2439 0.0628 0.3066 1214.8596 0.176070 -386.117752 -386.108628 -386.107684 -386.152176 32.506 -1822.716607 -1834.766035 -1846.028567 -1690.563212 13215 gdb_13216 COC(C)C1CCC1 3.40197 1.351670 1.153170 1.1270 78.84 -0.2485 0.0823 0.3308 1162.3822 0.199476 -350.190122 -350.180833 -350.179889 -350.224311 33.901 -2004.462666 -2018.186288 -2030.634812 -1859.046868 13216 gdb_13217 COC(C)C1CCO1 3.91014 1.314410 1.067560 1.3934 71.57 -0.2418 0.0809 0.3227 1157.3487 0.175469 -386.112665 -386.103446 -386.102501 -386.147271 32.321 -1819.524469 -1831.514283 -1842.776187 -1687.485280 13217 gdb_13218 COC(C)C1COC1 3.36594 1.416640 1.194860 3.0106 71.17 -0.2356 0.0723 0.3079 1094.5941 0.175731 -386.107432 -386.098317 -386.097372 -386.141781 32.069 -1816.240714 -1828.295790 -1839.557694 -1684.040256 13218 gdb_13219 OCC(O)C1CCC1 4.38635 1.140380 0.960450 2.4644 71.13 -0.2536 0.0610 0.3146 1228.1488 0.177003 -386.123220 -386.114479 -386.113535 -386.156778 32.468 -1826.147826 -1838.437590 -1849.700122 -1693.451008 13219 gdb_13220 OCC(O)C1CCO1 4.93395 1.182190 1.145180 3.1287 63.72 -0.2521 0.0620 0.3141 1093.0241 0.153902 -422.049902 -422.041663 -422.040719 -422.082963 30.140 -1643.806889 -1654.633929 -1664.710468 -1523.913137 13220 gdb_13221 OCC(O)C1COC1 2.95990 1.549850 1.083340 1.9357 63.35 -0.2421 0.0495 0.2916 1073.2837 0.152768 -422.037475 -422.028625 -422.027681 -422.071577 31.236 -1636.008834 -1646.452467 -1656.529006 -1516.768319 13221 gdb_13222 C#CC#CC1CCC1 8.96346 0.798700 0.769760 1.4054 89.06 -0.2373 -0.0116 0.2257 1455.1814 0.129800 -309.407303 -309.399269 -309.398325 -309.440049 29.656 -1650.940411 -1660.120868 -1669.011415 -1544.988026 13222 gdb_13223 C#CC#CC1CCO1 8.49097 0.838060 0.815370 1.9441 80.71 -0.2457 -0.0289 0.2168 1363.0101 0.105787 -345.323308 -345.315398 -345.314454 -345.356539 27.880 -1461.899560 -1469.380094 -1477.084650 -1369.366455 13223 gdb_13224 C#CC#CC1COC1 9.11724 0.803720 0.781040 1.0106 80.38 -0.2475 -0.0220 0.2255 1394.4086 0.105986 -345.322957 -345.315098 -345.314154 -345.355860 27.803 -1461.679304 -1469.191842 -1476.896397 -1368.940376 13224 gdb_13225 C1CC(C1)C#CC#N 8.91265 0.798740 0.769960 5.6214 81.50 -0.2777 -0.0385 0.2392 1422.5490 0.119768 -325.508438 -325.500815 -325.499871 -325.541061 27.265 -1565.799362 -1574.348545 -1582.646096 -1466.147168 13225 gdb_13226 N#CC#CC1CCO1 8.35556 0.840450 0.818860 5.2698 72.97 -0.2769 -0.0560 0.2209 1328.0556 0.095699 -361.422527 -361.415026 -361.414082 -361.455545 25.558 -1375.556204 -1382.404210 -1389.515769 -1289.266814 13226 gdb_13227 C1C(CO1)C#CC#N 9.04507 0.804170 0.781850 3.9142 73.07 -0.2738 -0.0498 0.2240 1361.7297 0.095850 -361.422661 -361.415190 -361.414246 -361.455462 25.493 -1375.640290 -1382.507121 -1389.618680 -1289.214730 13227 gdb_13228 C#CCN=C1CCO1 6.25488 1.026210 0.997280 2.8210 70.49 -0.2480 0.0200 0.2681 1184.7978 0.117692 -362.615068 -362.607097 -362.606153 -362.648918 28.158 -1496.034794 -1504.364976 -1512.662528 -1396.896530 13228 gdb_13229 C1COC1=NCC#N 6.36974 1.029860 0.998320 5.9315 65.39 -0.2754 0.0018 0.2772 1154.8982 0.107505 -378.723414 -378.715835 -378.714891 -378.757358 25.995 -1415.418713 -1423.105698 -1430.810254 -1322.716808 13229 gdb_13230 C#CCCC1CCC1 7.20782 0.825810 0.783240 0.8621 81.58 -0.2561 0.0593 0.3154 1471.1136 0.176320 -311.829970 -311.821212 -311.820268 -311.863805 32.375 -1915.482518 -1927.762869 -1939.025400 -1783.471567 13230 gdb_13231 C#CCCC1CCO1 7.00997 0.881620 0.840950 2.0055 74.31 -0.2471 0.0596 0.3067 1365.5079 0.152562 -347.753732 -347.745147 -347.744203 -347.787775 30.626 -1731.309254 -1741.920431 -1751.996970 -1612.543763 13231 gdb_13232 C#CCCC1COC1 7.08670 0.836900 0.804220 1.4375 73.66 -0.2469 0.0512 0.2980 1401.6251 0.152529 -347.747399 -347.738748 -347.737804 -347.781835 30.521 -1727.335239 -1737.905001 -1747.981540 -1608.816359 13232 gdb_13233 C#CCNC1COC1 4.18121 1.285950 1.033650 1.7228 69.21 -0.2341 0.0362 0.2703 1109.4354 0.141475 -363.785061 -363.776731 -363.775786 -363.818627 29.842 -1602.364312 -1612.246324 -1621.729240 -1489.676873 13233 gdb_13234 C#CCOC1CCC1 7.55781 0.899580 0.852980 1.2876 75.15 -0.2505 0.0353 0.2858 1351.9333 0.152182 -347.744829 -347.736349 -347.735405 -347.778520 30.755 -1725.722541 -1736.399607 -1746.476146 -1606.736167 13234 gdb_13235 C#CCOC1COC1 7.58427 0.904710 0.867280 2.0085 67.50 -0.2512 0.0252 0.2764 1294.4459 0.128289 -383.659954 -383.651610 -383.650666 -383.693924 28.951 -1536.129482 -1545.114156 -1554.004703 -1430.433121 13235 gdb_13236 C1CC(C1)CCC#N 7.24507 0.825870 0.783090 4.2743 76.47 -0.3024 0.0388 0.3412 1439.0683 0.166210 -327.939055 -327.930689 -327.929745 -327.972689 30.211 -1835.330166 -1846.967320 -1857.636856 -1709.570459 13236 gdb_13237 N#CCCC1CCO1 6.97318 0.887780 0.846790 4.8033 69.23 -0.2608 0.0394 0.3002 1327.5358 0.142447 -363.862769 -363.854582 -363.853638 -363.896613 28.457 -1651.126781 -1661.098527 -1670.582070 -1538.613790 13237 gdb_13238 C1C(CO1)CCC#N 7.13533 0.837050 0.803910 3.1554 68.67 -0.2575 0.0302 0.2878 1370.1827 0.142363 -363.855538 -363.847265 -363.846321 -363.889840 28.386 -1646.589264 -1656.507043 -1665.990587 -1534.363671 13238 gdb_13239 C1CN(C1)CCC#N 7.85745 0.862190 0.817020 4.3861 73.76 -0.2307 0.0379 0.2686 1372.6394 0.154568 -343.975082 -343.966873 -343.965928 -344.008522 29.156 -1709.333261 -1720.179754 -1730.255666 -1589.829192 13239 gdb_13240 C1CC(C1)NCC#N 7.52827 0.860120 0.815600 4.3222 73.43 -0.2411 0.0243 0.2654 1380.3558 0.154808 -343.974262 -343.966042 -343.965097 -344.007761 29.578 -1708.818704 -1719.658294 -1729.734206 -1589.351658 13240 gdb_13241 C1C(CO1)NCC#N 7.66120 0.861440 0.824560 2.8345 65.79 -0.2534 0.0150 0.2684 1325.8219 0.130880 -379.889879 -379.881776 -379.880832 -379.923702 27.810 -1519.534379 -1528.669655 -1537.560202 -1413.385584 13241 gdb_13242 C1CC(C1)OCC#N 4.30865 1.299020 1.052150 3.1552 68.62 -0.2759 0.0126 0.2885 1101.9704 0.142171 -363.852255 -363.844254 -363.843309 -363.885606 28.625 -1644.529152 -1654.617614 -1664.100530 -1531.706798 13242 gdb_13243 C1C(CO1)OCC#N 7.62487 0.905580 0.867660 3.6301 62.50 -0.2633 0.0018 0.2651 1264.3768 0.117966 -399.764940 -399.756950 -399.756006 -399.798797 26.910 -1453.404970 -1461.722602 -1470.020154 -1354.015075 13243 gdb_13244 C1CC(C1)C#CC=O 7.35031 0.794600 0.759410 4.0298 78.45 -0.2615 -0.0573 0.2042 1465.7659 0.129760 -346.573231 -346.564952 -346.564007 -346.608273 28.320 -1618.385872 -1627.411961 -1636.301881 -1513.618224 13244 gdb_13245 O=CC#CC1CCO1 7.86118 0.815100 0.782000 3.2922 70.40 -0.2677 -0.0655 0.2022 1394.0217 0.105728 -382.489299 -382.481199 -382.480255 -382.523690 26.619 -1429.384553 -1436.745234 -1444.449789 -1337.323335 13245 gdb_13246 C1C(CO1)C#CC=O 7.81128 0.794500 0.759560 2.7387 70.05 -0.2656 -0.0664 0.1992 1413.3940 0.105774 -382.488379 -382.480223 -382.479278 -382.523618 26.579 -1428.807245 -1436.132785 -1443.836713 -1337.278155 13246 gdb_13247 C1COC1=NCC=O 7.81218 0.902340 0.843400 4.8560 65.78 -0.2423 -0.0181 0.2242 1304.7437 0.117236 -399.797464 -399.789420 -399.788476 -399.831686 27.170 -1473.814073 -1482.097819 -1490.395371 -1374.653218 13247 gdb_13248 N=COCC1CCO1 5.19854 1.138060 0.988210 4.6383 66.94 -0.2485 0.0298 0.2783 1170.1818 0.142044 -400.970405 -400.962192 -400.961248 -401.004341 28.362 -1581.993487 -1591.948290 -1601.431833 -1469.282203 13248 gdb_13249 N=COCC1COC1 7.08106 0.891730 0.843880 2.9089 67.25 -0.2531 0.0167 0.2699 1333.2851 0.141812 -400.965041 -400.956570 -400.955626 -401.000242 28.294 -1578.627529 -1588.420434 -1597.903978 -1466.710044 13249 gdb_13250 C1CC(C1)CCC=O 7.26479 0.779030 0.741610 2.8629 76.88 -0.2470 -0.0181 0.2288 1522.5524 0.176288 -349.007642 -348.998889 -348.997945 -349.042204 31.103 -1890.297444 -1902.580305 -1913.842837 -1758.486668 13250 gdb_13251 O=CCCC1CCO1 7.18396 0.831140 0.793610 3.6246 69.73 -0.2469 -0.0177 0.2291 1412.6730 0.152520 -384.931555 -384.922988 -384.922044 -384.966235 29.361 -1706.218934 -1716.840779 -1726.917318 -1587.597142 13251 gdb_13252 C1C(CO1)CCC=O 7.36828 0.787100 0.755490 1.0309 69.07 -0.2519 -0.0255 0.2264 1454.1293 0.152481 -384.924761 -384.916105 -384.915160 -384.959980 29.268 -1701.955638 -1712.521634 -1722.597546 -1583.672074 13252 gdb_13253 C1C(CO1)NCC=O 7.88734 0.799340 0.759490 1.2446 65.83 -0.2430 -0.0314 0.2116 1428.3298 0.140999 -400.962919 -400.954443 -400.953499 -400.997468 28.808 -1577.295955 -1587.085723 -1596.569266 -1464.969334 13253 gdb_13254 C1CC(C1)OCC=O 7.76866 0.839960 0.792980 2.8920 69.54 -0.2559 -0.0271 0.2288 1413.8217 0.151791 -384.926029 -384.917438 -384.916494 -384.960635 29.770 -1702.751319 -1713.358104 -1723.434643 -1584.083092 13254 gdb_13255 C1C(CO1)OCC=O 7.99679 0.841040 0.801140 1.5903 62.04 -0.2572 -0.0350 0.2222 1357.8410 0.127840 -420.840763 -420.832281 -420.831337 -420.875752 28.006 -1512.912904 -1521.810354 -1530.700901 -1407.599951 13255 gdb_13256 C1CC(C1)CNC=O 5.84780 0.939170 0.870440 3.7049 73.61 -0.2490 0.0335 0.2825 1334.1701 0.166339 -365.080096 -365.071625 -365.070681 -365.114713 30.203 -1787.158810 -1798.729448 -1809.398984 -1661.759921 13256 gdb_13257 O=CNCC1CCO1 6.59551 0.982060 0.901260 3.5740 66.61 -0.2472 0.0315 0.2787 1254.3238 0.142694 -401.004887 -400.996667 -400.995723 -401.039248 28.316 -1603.631252 -1613.581663 -1623.065206 -1491.186660 13257 gdb_13258 C1C(CO1)CNC=O 5.34026 1.046760 0.995120 2.5825 65.09 -0.2496 0.0229 0.2725 1176.3815 0.142456 -400.997281 -400.988914 -400.987970 -401.031927 28.484 -1598.858419 -1608.716585 -1618.200129 -1486.592666 13258 gdb_13259 C1CC(C1)COC=O 5.60760 0.974760 0.880680 4.1459 69.60 -0.2758 0.0106 0.2863 1294.0729 0.153562 -384.951718 -384.943457 -384.942513 -384.985804 29.053 -1718.871398 -1729.685260 -1739.761800 -1599.876866 13259 gdb_13260 O=COCC1CCO1 5.21043 1.143410 0.997560 5.5784 62.19 -0.2606 0.0130 0.2736 1139.8647 0.129770 -420.873984 -420.865941 -420.864996 -420.907815 27.359 -1533.759380 -1542.932307 -1551.822227 -1427.719772 13260 gdb_13261 C1C(CO1)COC=O 5.77964 0.986910 0.909380 3.1088 62.20 -0.2607 0.0016 0.2624 1226.1598 0.129698 -420.868170 -420.860046 -420.859102 -420.902607 27.218 -1530.111043 -1539.233141 -1548.123689 -1424.451705 13261 gdb_13262 CC#CCC1CCC1 5.82645 0.855110 0.779060 0.1819 84.10 -0.2389 0.0620 0.3009 1511.8672 0.176301 -311.841017 -311.831754 -311.830809 -311.876964 32.475 -1922.414610 -1934.378069 -1945.639973 -1791.728958 13262 gdb_13263 CC#CCC1CCO1 6.29305 0.879680 0.808220 1.4707 77.24 -0.2346 0.0572 0.2918 1442.5426 0.152384 -347.762785 -347.753675 -347.752731 -347.798963 30.781 -1736.990093 -1747.271828 -1757.348367 -1619.564333 13263 gdb_13264 CC#CCC1COC1 6.21036 0.861880 0.794440 1.9817 76.23 -0.2431 0.0533 0.2963 1444.7582 0.152545 -347.758846 -347.749695 -347.748751 -347.795425 30.597 -1734.518335 -1744.774342 -1754.850881 -1617.344207 13264 gdb_13265 CN=COC1CCC1 7.96752 0.837600 0.799460 2.8186 77.62 -0.2429 0.0296 0.2725 1475.3603 0.164591 -365.048488 -365.039808 -365.038864 -365.082852 30.797 -1767.324505 -1778.763994 -1789.433530 -1641.766857 13265 gdb_13266 CN=COC1COC1 8.76821 0.824590 0.794010 2.7444 69.93 -0.2538 0.0202 0.2740 1435.4256 0.140623 -400.962947 -400.954383 -400.953438 -400.997817 29.065 -1577.313525 -1587.048072 -1596.530988 -1465.188334 13266 gdb_13267 CCC#CC1CCC1 7.25497 0.746850 0.726090 0.0526 86.12 -0.2360 0.0568 0.2928 1647.8823 0.176911 -311.841123 -311.832046 -311.831102 -311.877229 32.272 -1922.481126 -1934.561301 -1945.823833 -1791.895248 13267 gdb_13268 CCC#CC1CCO1 7.18743 0.779650 0.759470 1.7964 78.52 -0.2417 0.0299 0.2717 1556.9676 0.152884 -347.759181 -347.750214 -347.749270 -347.796155 30.563 -1734.728550 -1745.100019 -1755.176558 -1617.802288 13268 gdb_13269 CCC#CC1COC1 7.56852 0.747200 0.732580 1.9930 77.88 -0.2461 0.0462 0.2923 1587.5270 0.153091 -347.758078 -347.749176 -347.748232 -347.793529 30.490 -1734.036408 -1744.448665 -1754.525204 -1616.154450 13269 gdb_13270 C1CC(C1)C#CCO 7.74345 0.733670 0.714790 1.3679 78.98 -0.2380 0.0354 0.2734 1598.7288 0.153214 -347.755779 -347.746899 -347.745955 -347.790930 31.037 -1732.593765 -1743.019827 -1753.096366 -1614.523554 13270 gdb_13271 OCC#CC1CCO1 5.82749 0.822230 0.797830 2.7948 70.69 -0.2511 0.0169 0.2681 1438.5381 0.129481 -383.676129 -383.667442 -383.666498 -383.711724 29.224 -1546.279440 -1555.048878 -1563.939426 -1441.602781 13271 gdb_13272 C1C(CO1)C#CCO 8.04149 0.735930 0.721210 2.0760 70.74 -0.2493 0.0251 0.2744 1536.3691 0.129322 -383.672493 -383.663749 -383.662805 -383.708058 29.261 -1543.997817 -1552.731487 -1561.622035 -1439.302333 13272 gdb_13273 COC=NC1CCC1 6.39694 0.901050 0.838490 2.8059 76.78 -0.2412 0.0242 0.2654 1406.8995 0.164764 -365.042941 -365.034152 -365.033207 -365.077291 30.859 -1763.843713 -1775.214803 -1785.883711 -1638.277279 13273 gdb_13274 COC=NC1COC1 8.90097 0.800090 0.775850 4.4854 70.70 -0.2404 0.0107 0.2511 1459.3330 0.140861 -400.962049 -400.953381 -400.952436 -400.996739 29.036 -1576.750022 -1586.419308 -1595.902224 -1464.511880 13274 gdb_13275 CCCN=C1CCO1 6.75521 0.876230 0.820420 2.0815 76.24 -0.2463 0.0315 0.2778 1449.0692 0.165077 -365.063694 -365.054912 -365.053968 -365.098430 30.774 -1776.866407 -1788.241890 -1798.911426 -1651.542192 13275 gdb_13276 C1COC1=NCCO 6.62116 0.959950 0.870750 4.2048 68.93 -0.2450 0.0183 0.2632 1302.6271 0.142311 -400.988172 -400.979990 -400.979046 -401.022024 28.885 -1593.142440 -1603.116695 -1612.600239 -1480.378445 13276 gdb_13277 CCCCC1CCC1 6.37542 0.742910 0.699410 0.0798 86.40 -0.2818 0.0892 0.3710 1717.8541 0.223724 -314.273144 -314.263639 -314.262695 -314.308025 34.874 -2192.892951 -2208.258764 -2221.893280 -2034.796451 13277 gdb_13278 CCCCC1CCO1 6.31991 0.789160 0.743710 1.5844 79.35 -0.2404 0.0889 0.3293 1606.7569 0.199924 -350.197065 -350.187723 -350.186778 -350.232157 33.157 -2008.819461 -2022.509825 -2034.957721 -1863.970304 13278 gdb_13279 CCCCC1COC1 6.53155 0.747880 0.710250 1.9953 78.61 -0.2412 0.0793 0.3205 1649.2123 0.199955 -350.191272 -350.181874 -350.180929 -350.226740 33.035 -2005.184302 -2018.839525 -2031.287421 -1860.571088 13279 gdb_13280 CCCOC1CCC1 6.92592 0.806070 0.760320 0.8798 79.88 -0.2426 0.0887 0.3313 1581.7276 0.199697 -350.194922 -350.185662 -350.184718 -350.229684 33.357 -2007.474710 -2021.216529 -2033.665053 -1862.418474 13280 gdb_13281 CCCOC1COC1 7.18181 0.806000 0.766520 2.2666 72.29 -0.2456 0.0727 0.3184 1524.7425 0.175808 -386.110764 -386.101633 -386.100689 -386.145822 31.579 -1818.331574 -1830.376610 -1841.639141 -1686.576020 13281 gdb_13282 CCOCC1CCC1 6.37694 0.827970 0.770940 0.8245 80.12 -0.2482 0.0915 0.3397 1556.4729 0.199703 -350.191558 -350.182261 -350.181317 -350.226488 33.222 -2005.363769 -2019.082371 -2031.530895 -1860.412955 13282 gdb_13283 CCOCC1CCO1 6.66481 0.850250 0.799400 1.3983 72.37 -0.2445 0.0775 0.3220 1476.0829 0.175936 -386.113203 -386.104060 -386.103116 -386.148356 31.514 -1819.862069 -1831.899574 -1843.162105 -1688.166127 13283 gdb_13284 CCOCC1COC1 6.37199 0.851160 0.801920 2.1166 72.38 -0.2433 0.0841 0.3274 1466.9776 0.176101 -386.109508 -386.100407 -386.099462 -386.144605 31.317 -1817.543423 -1829.607284 -1840.869188 -1685.812341 13284 gdb_13285 COCCC1CCC1 6.83147 0.774490 0.729360 1.0208 79.84 -0.2496 0.0877 0.3373 1612.2349 0.199995 -350.185942 -350.176683 -350.175739 -350.220669 33.076 -2001.839679 -2015.582126 -2028.030649 -1856.761480 13285 gdb_13286 COCCC1CCO1 6.76294 0.824290 0.776640 1.1303 72.70 -0.2447 0.0844 0.3291 1504.0228 0.176132 -386.109613 -386.100488 -386.099544 -386.144614 31.399 -1817.609311 -1829.658112 -1840.920643 -1685.817989 13286 gdb_13287 COCCC1COC1 7.04245 0.777820 0.738450 2.1389 72.11 -0.2440 0.0763 0.3204 1548.4527 0.176155 -386.103750 -386.094591 -386.093647 -386.138986 31.271 -1813.930226 -1825.957691 -1837.220223 -1682.286368 13287 gdb_13288 C1CC(C1)CCCO 6.60216 0.741100 0.697650 1.3099 79.14 -0.2614 0.0811 0.3425 1646.3477 0.200290 -350.193210 -350.183908 -350.182964 -350.227954 33.615 -2006.400414 -2020.115878 -2032.564402 -1861.332884 13288 gdb_13289 OCCCC1CCO1 6.57151 0.785730 0.741560 2.6328 72.08 -0.2419 0.0811 0.3230 1538.2788 0.176441 -386.116827 -386.107671 -386.106727 -386.151829 31.912 -1822.136161 -1834.165509 -1845.428040 -1690.345466 13289 gdb_13290 C1C(CO1)CCCO 6.75565 0.746330 0.709250 2.4633 71.39 -0.2423 0.0754 0.3177 1576.9998 0.176497 -386.111209 -386.102000 -386.101056 -386.146619 31.776 -1818.610816 -1830.606905 -1841.869437 -1687.076144 13290 gdb_13291 C1CC(C1)OCCO 5.10901 0.942030 0.940560 2.1709 72.26 -0.2555 0.0809 0.3364 1328.6442 0.176842 -386.117916 -386.109191 -386.108247 -386.152268 31.608 -1822.819519 -1835.119323 -1846.381854 -1690.620943 13291 gdb_13292 C1C(CO1)OCCO 5.01928 0.972790 0.952340 2.3186 64.79 -0.2530 0.0648 0.3178 1263.4975 0.152906 -422.033176 -422.024564 -422.023620 -422.067871 29.848 -1633.311173 -1643.904153 -1653.980692 -1514.442771 13292 gdb_13293 C#CCC1=CCCC1 4.71568 1.219180 1.081460 0.6115 79.51 -0.2338 0.0238 0.2576 1131.5943 0.153884 -310.653750 -310.645716 -310.644771 -310.686525 30.026 -1805.245502 -1816.203064 -1826.278976 -1685.940353 13293 gdb_13294 C#CCC1=CCOC1 5.06100 1.223970 1.091410 1.6535 72.53 -0.2311 0.0126 0.2437 1084.8638 0.129574 -346.569533 -346.561602 -346.560658 -346.602566 28.458 -1616.065343 -1625.309806 -1634.200353 -1510.037030 13294 gdb_13295 C#CCC1=NCCO1 5.17699 1.304280 1.163730 1.4750 67.50 -0.2475 0.0184 0.2659 1031.5186 0.118860 -362.645184 -362.637455 -362.636511 -362.678196 27.293 -1514.932855 -1523.414894 -1531.712446 -1415.268738 13295 gdb_13296 C1CC=C(C1)CC#N 4.78371 1.220580 1.083970 3.9780 74.48 -0.2501 0.0057 0.2557 1104.9030 0.143654 -326.762547 -326.754873 -326.753929 -326.795211 27.915 -1724.912427 -1735.206712 -1744.690256 -1611.914999 13296 gdb_13297 C1C=C(CO1)CC#N 5.14946 1.221130 1.092510 3.9810 67.61 -0.2447 -0.0062 0.2386 1059.9353 0.119278 -362.676941 -362.669367 -362.668423 -362.709863 26.383 -1534.860659 -1543.439962 -1551.737513 -1435.140066 13297 gdb_13298 C1COC(=N1)CC#N 5.27030 1.310590 1.164780 4.0242 62.66 -0.2631 -0.0011 0.2620 1004.7287 0.108616 -378.752093 -378.744748 -378.743804 -378.784892 25.211 -1433.415044 -1441.248866 -1448.953422 -1339.994641 13298 gdb_13299 C#CCC1CC=CC1 4.92013 1.278340 1.124960 0.6754 78.04 -0.2377 0.0272 0.2650 1078.1791 0.153974 -310.649979 -310.642164 -310.641220 -310.682343 29.742 -1802.879165 -1813.974152 -1824.050691 -1683.316110 13299 gdb_13300 C#CCC1CN=CO1 5.83890 1.280910 1.119800 1.3319 66.71 -0.2507 0.0198 0.2704 1026.2411 0.118975 -362.641750 -362.634262 -362.633318 -362.674273 26.989 -1512.777989 -1521.411258 -1529.708810 -1412.807021 13300 gdb_13301 N#CCC1CC=CC1 4.91926 1.288380 1.135870 4.0279 72.91 -0.2514 0.0148 0.2662 1047.2244 0.143821 -326.758998 -326.751571 -326.750627 -326.791169 27.593 -1722.685397 -1733.134677 -1742.618221 -1609.378607 13301 gdb_13302 N#CCC1CN=CO1 5.83436 1.293530 1.132520 3.0099 61.76 -0.2677 0.0058 0.2735 994.1340 0.108718 -378.748832 -378.741723 -378.740778 -378.781166 24.895 -1431.368737 -1439.350651 -1447.054579 -1337.656543 13302 gdb_13303 C1C=CCN1CC#N 5.76742 1.271070 1.086030 4.2813 70.45 -0.2254 0.0095 0.2348 1048.8541 0.131435 -342.787564 -342.780124 -342.779180 -342.819813 26.913 -1592.006648 -1601.558590 -1610.449138 -1485.126178 13303 gdb_13304 C#CCC1CCC=C1 5.45470 1.191420 1.026190 0.8005 79.23 -0.2379 0.0252 0.2631 1145.0066 0.153908 -310.650382 -310.642456 -310.641512 -310.682983 29.864 -1803.132051 -1814.157384 -1824.233924 -1683.717716 13304 gdb_13305 C#CCC1COC=N1 6.03525 1.226400 1.076130 1.7980 67.19 -0.2498 0.0173 0.2671 1054.1950 0.119034 -362.639192 -362.631668 -362.630724 -362.671761 27.020 -1511.172821 -1519.783500 -1528.081051 -1411.230718 13305 gdb_13306 C#CCC1OCC=C1 5.64257 1.270600 1.099480 2.1115 72.46 -0.2339 0.0098 0.2437 1060.7092 0.129488 -346.569494 -346.561738 -346.560794 -346.602121 28.419 -1616.040870 -1625.395147 -1634.285695 -1509.757789 13306 gdb_13307 N#CCC1CCC=C1 5.49563 1.195750 1.030050 4.2023 74.02 -0.2524 0.0118 0.2643 1116.0598 0.143737 -326.759269 -326.751717 -326.750773 -326.791727 27.727 -1722.855452 -1733.226294 -1742.709837 -1609.728757 13307 gdb_13308 N#CCC1COC=N1 6.05903 1.234840 1.083760 4.9281 62.15 -0.2683 0.0026 0.2709 1023.6104 0.108842 -378.746973 -378.739827 -378.738883 -378.779384 24.888 -1430.202198 -1438.160894 -1445.865450 -1336.538322 13308 gdb_13309 N#CCC1OCC=C1 5.66015 1.281060 1.108220 5.5125 67.34 -0.2525 -0.0044 0.2481 1029.7533 0.119341 -362.678078 -362.670716 -362.669772 -362.710501 26.269 -1535.574136 -1544.286471 -1552.584023 -1435.540417 13309 gdb_13310 C#CCC1CCCC1 4.92291 1.147340 0.986130 0.7600 80.03 -0.2573 0.0563 0.3136 1210.5709 0.177669 -311.857355 -311.848869 -311.847925 -311.891229 31.495 -1932.666852 -1945.117885 -1956.380417 -1800.680374 13310 gdb_13311 C#CCC1CCCO1 5.35793 1.191860 1.038400 2.1939 73.78 -0.2409 0.0571 0.2980 1141.7706 0.153550 -347.779207 -347.770983 -347.770039 -347.812993 29.924 -1747.295045 -1758.132753 -1768.209293 -1628.368285 13311 gdb_13312 C#CCC1CCOC1 5.20623 1.173210 1.006140 1.5390 72.89 -0.2490 0.0491 0.2981 1151.7781 0.154031 -347.775476 -347.767305 -347.766361 -347.809010 29.704 -1744.953809 -1755.824775 -1765.901315 -1625.868916 13312 gdb_13313 C#CCC1COCO1 5.76328 1.200170 1.059890 1.3286 66.12 -0.2538 0.0502 0.3040 1084.5598 0.129966 -383.700328 -383.692463 -383.691519 -383.733518 28.071 -1561.464530 -1570.749781 -1579.640328 -1455.278712 13313 gdb_13314 C#CCC1OCCO1 5.72332 1.232050 1.073710 1.6738 66.62 -0.2509 0.0545 0.3054 1081.3415 0.129736 -383.704648 -383.696666 -383.695722 -383.738439 28.194 -1564.175369 -1573.387201 -1582.277749 -1458.366684 13314 gdb_13315 C1CCC(C1)CC#N 4.96967 1.149690 0.989110 4.0935 75.00 -0.3137 0.0365 0.3502 1181.7776 0.167548 -327.966580 -327.958482 -327.957538 -328.000202 29.347 -1852.602351 -1864.407678 -1875.077213 -1726.835115 13315 gdb_13316 N#CCC1CCCO1 5.33623 1.209120 1.041610 5.3288 68.59 -0.2671 0.0345 0.3016 1110.5300 0.143647 -363.887570 -363.879753 -363.878809 -363.921573 27.678 -1666.689632 -1676.893556 -1686.377099 -1554.276415 13316 gdb_13317 N#CCC1CCOC1 4.94252 1.247940 1.114440 4.3445 67.87 -0.2653 0.0294 0.2947 1063.9083 0.144039 -363.884357 -363.876721 -363.875777 -363.917159 27.421 -1664.673445 -1674.990948 -1684.474492 -1551.506590 13317 gdb_13318 N#CCC1COCO1 5.16961 1.298030 1.149660 4.4508 61.25 -0.2745 0.0309 0.3053 1008.3247 0.119817 -399.808727 -399.801288 -399.800344 -399.841472 25.920 -1480.881707 -1489.545096 -1497.842648 -1380.794021 13318 gdb_13319 C1COC(O1)CC#N 5.74719 1.244480 1.087570 4.9396 61.70 -0.2719 0.0326 0.3045 1046.0600 0.119485 -399.812439 -399.804843 -399.803898 -399.846203 26.126 -1483.211020 -1491.775891 -1500.072815 -1383.762767 13319 gdb_13320 C1CCN(C1)CC#N 4.69747 1.299120 1.169390 4.4213 71.26 -0.2353 0.0224 0.2577 1052.6775 0.155972 -343.992694 -343.984870 -343.983926 -344.025665 28.373 -1720.384949 -1731.473034 -1741.549573 -1600.586579 13320 gdb_13321 C1CC=C(C1)CC=O 4.77739 1.169540 1.037220 2.5843 75.36 -0.2345 -0.0267 0.2078 1152.8587 0.153715 -347.833039 -347.824911 -347.823967 -347.867153 28.847 -1781.075110 -1791.973059 -1802.049598 -1662.354172 13321 gdb_13322 C1C=C(CO1)CC=O 5.27730 1.141990 1.022950 2.8419 68.43 -0.2367 -0.0347 0.2021 1123.6124 0.129403 -383.748521 -383.740536 -383.739592 -383.782619 27.292 -1591.706071 -1600.916021 -1609.806569 -1486.090032 13322 gdb_13323 C1COC(=N1)CC=O 6.22519 1.145880 0.999440 3.8264 62.99 -0.2514 -0.0226 0.2287 1118.9433 0.118567 -399.825597 -399.817796 -399.816852 -399.859527 26.251 -1491.467784 -1499.904015 -1508.201566 -1392.123696 13323 gdb_13324 C1CC=C(C1)NC=O 4.98189 1.344780 1.083700 3.0311 74.82 -0.2122 -0.0004 0.2118 1069.8486 0.143977 -363.909009 -363.901389 -363.900445 -363.941609 27.836 -1680.142797 -1690.470340 -1699.953884 -1566.849185 13324 gdb_13325 C1C=C(CO1)NC=O 5.38357 1.331190 1.081760 2.8706 65.97 -0.2218 -0.0100 0.2118 1031.7507 0.119555 -399.824043 -399.816572 -399.815628 -399.856465 26.365 -1490.492635 -1499.135944 -1507.433495 -1390.202264 13325 gdb_13326 O=CNC1=NCCN1 5.22426 1.477710 1.175770 0.5971 65.40 -0.2141 -0.0129 0.2012 974.0122 0.121920 -396.027483 -396.020400 -396.019456 -396.059060 25.821 -1457.277956 -1466.164111 -1474.461662 -1356.097150 13326 gdb_13327 C1COC(=N1)NC=O 5.60063 1.384870 1.125970 4.3468 61.34 -0.2419 -0.0097 0.2322 998.1693 0.108597 -415.896829 -415.889449 -415.888505 -415.929692 25.179 -1387.562334 -1395.373566 -1403.078121 -1293.926068 13327 gdb_13328 O=COC1=NCCC1 6.58815 1.164580 1.011030 3.9943 64.05 -0.2687 -0.0238 0.2449 1108.0742 0.119379 -399.843646 -399.836108 -399.835164 -399.876635 25.999 -1502.793694 -1511.394960 -1519.692511 -1402.859120 13328 gdb_13329 N=COC1CN=CO1 5.99853 1.268630 1.159920 3.3451 60.36 -0.2714 0.0063 0.2777 1003.0871 0.108115 -415.867947 -415.860812 -415.859868 -415.900357 24.820 -1369.438619 -1377.403590 -1385.108146 -1275.518092 13329 gdb_13330 O=CCC1CC=CC1 5.24975 1.146830 0.995340 2.6667 73.30 -0.2437 -0.0200 0.2237 1156.8468 0.153697 -347.827313 -347.819386 -347.818441 -347.860752 28.637 -1777.481993 -1788.506072 -1798.581984 -1658.337487 13330 gdb_13331 O=CCC1CN=CO1 6.16520 1.158140 1.034550 1.1066 62.01 -0.2532 -0.0311 0.2222 1078.6451 0.118880 -399.819369 -399.811821 -399.810877 -399.852785 25.863 -1487.559658 -1496.154648 -1504.452200 -1387.893031 13331 gdb_13332 C1C=CCN1CC=O 6.03843 1.139670 1.002910 2.9532 70.68 -0.2154 -0.0235 0.1920 1133.5756 0.141452 -363.859907 -363.852065 -363.851120 -363.893034 27.912 -1649.330850 -1659.519087 -1669.002003 -1536.367935 13332 gdb_13333 O=CNC1CC=CC1 5.20531 1.238620 1.151380 3.6774 71.00 -0.2482 0.0152 0.2634 1055.9274 0.143605 -363.901718 -363.894115 -363.893171 -363.934893 27.740 -1675.567629 -1685.905840 -1695.389383 -1562.634834 13333 gdb_13334 O=COC1CC=CC1 5.48340 1.176000 1.083570 4.0733 67.50 -0.2541 0.0106 0.2647 1085.8444 0.130548 -383.774945 -383.767444 -383.766500 -383.808174 26.727 -1608.287369 -1617.801033 -1626.691581 -1502.126024 13334 gdb_13335 O=COC1CN=CO1 6.17437 1.244920 1.141190 3.2112 55.65 -0.2780 -0.0112 0.2669 990.4515 0.095820 -435.769694 -435.762732 -435.761788 -435.801962 23.854 -1320.054915 -1327.239893 -1334.351453 -1232.782846 13335 gdb_13336 N=COC1CCC=C1 6.37325 1.105340 0.995640 3.6174 73.48 -0.2498 0.0089 0.2587 1168.5363 0.142923 -363.871158 -363.863410 -363.862465 -363.904694 27.783 -1656.390954 -1666.638176 -1676.121092 -1543.684690 13336 gdb_13337 N=COC1OCC=C1 5.83211 1.250800 1.133290 3.3004 65.70 -0.2619 -0.0034 0.2585 1041.0192 0.119064 -399.797946 -399.790574 -399.789629 -399.830556 26.078 -1474.116532 -1482.821965 -1491.118889 -1373.944133 13337 gdb_13338 O=CCC1CCC=C1 5.26222 1.138180 0.991820 2.8973 74.31 -0.2440 -0.0207 0.2232 1170.1995 0.153706 -347.827409 -347.819450 -347.818506 -347.860885 28.679 -1777.542234 -1788.546232 -1798.622772 -1658.420946 13338 gdb_13339 O=CCC1COC=N1 6.31256 1.121230 1.001030 3.0284 62.18 -0.2464 -0.0234 0.2230 1102.2926 0.119044 -399.818026 -399.810438 -399.809494 -399.851586 25.832 -1486.716913 -1495.286804 -1503.584355 -1387.140647 13339 gdb_13340 O=CCC1OCC=C1 5.95959 1.154300 1.020700 3.8466 67.55 -0.2388 -0.0188 0.2200 1111.3416 0.129523 -383.748174 -383.740397 -383.739453 -383.781572 27.210 -1591.488326 -1600.828797 -1609.719345 -1485.433030 13340 gdb_13341 O=CNC1CCC=C1 5.40359 1.174760 1.083860 3.7352 72.22 -0.2405 0.0115 0.2519 1105.4831 0.143786 -363.902526 -363.894877 -363.893932 -363.935518 27.801 -1676.074656 -1686.384002 -1695.866918 -1563.027028 13341 gdb_13342 O=COC1CCC=C1 5.69561 1.145510 1.051350 4.3064 68.59 -0.2608 -0.0023 0.2585 1111.4411 0.130740 -383.775062 -383.767503 -383.766559 -383.808283 26.757 -1608.360788 -1617.838056 -1626.728604 -1502.194423 13342 gdb_13343 O=COC1OCC=C1 5.99453 1.227840 1.115540 4.5909 61.10 -0.2658 -0.0103 0.2554 1028.2959 0.106812 -419.700837 -419.693650 -419.692706 -419.733267 25.105 -1425.450699 -1433.383668 -1441.088224 -1331.902913 13343 gdb_13344 N=COC1CCCO1 5.05236 1.257690 1.153140 2.9104 66.36 -0.2637 0.0244 0.2882 1067.3615 0.143383 -401.009791 -401.001972 -401.001028 -401.043338 27.498 -1606.708557 -1616.910598 -1626.394141 -1493.753172 13344 gdb_13345 N=COC1CCOC1 4.99382 1.193640 1.112220 3.1913 66.85 -0.2551 0.0174 0.2725 1093.1432 0.142827 -400.995963 -400.988039 -400.987095 -401.029988 27.626 -1598.031362 -1608.167515 -1617.651059 -1485.375926 13345 gdb_13346 C1CCC(C1)CC=O 4.96140 1.075560 0.942080 2.8247 75.31 -0.2466 -0.0177 0.2288 1247.1155 0.177499 -349.034938 -349.026412 -349.025468 -349.069676 30.293 -1907.425930 -1919.851235 -1931.113767 -1775.725596 13346 gdb_13347 O=CCC1CCCO1 5.62131 1.081260 0.956990 3.6656 68.71 -0.2440 -0.0184 0.2256 1202.8698 0.153601 -384.958029 -384.949646 -384.948702 -384.993854 28.707 -1722.831607 -1733.568914 -1743.645453 -1604.928314 13347 gdb_13348 O=CCC1CCOC1 5.24981 1.088570 0.956310 3.0372 68.35 -0.2495 -0.0256 0.2238 1193.1387 0.153582 -384.952872 -384.944557 -384.943613 -384.987558 28.633 -1719.595543 -1730.375520 -1740.452060 -1600.977517 13348 gdb_13349 O=CCC1COCO1 6.11509 1.087990 0.974540 2.4204 61.57 -0.2518 -0.0252 0.2266 1143.5164 0.129827 -420.878894 -420.870913 -420.869968 -420.913276 26.970 -1536.840450 -1546.052282 -1554.942202 -1431.146599 13349 gdb_13350 C1COC(O1)CC=O 5.64932 1.160670 1.022980 3.7102 61.93 -0.2510 -0.0216 0.2294 1114.5898 0.129513 -420.882252 -420.874234 -420.873289 -420.916540 27.064 -1538.947625 -1548.136239 -1557.026159 -1433.194788 13350 gdb_13351 C1CCC(C1)NC=O 4.68583 1.138230 1.068200 3.7131 72.88 -0.2468 0.0351 0.2818 1162.8387 0.167556 -365.109132 -365.100891 -365.099947 -365.143675 29.454 -1805.379161 -1817.094127 -1827.763662 -1679.933837 13351 gdb_13352 O=CNC1CCOC1 5.02440 1.223370 1.146340 2.6414 65.67 -0.2470 0.0305 0.2775 1060.5036 0.143852 -401.027604 -401.019836 -401.018892 -401.061140 27.514 -1617.886374 -1628.120419 -1637.603962 -1504.924087 13352 gdb_13353 C1CCC(C1)OC=O 4.86872 1.153940 1.077740 4.0933 69.21 -0.2737 0.0124 0.2861 1134.4655 0.154664 -384.983098 -384.975160 -384.974216 -385.017209 28.242 -1738.562630 -1749.579178 -1759.655718 -1619.583786 13353 gdb_13354 O=COC1CCCO1 5.24850 1.224380 1.123050 4.2577 61.70 -0.2721 0.0065 0.2786 1061.4745 0.131053 -420.912314 -420.904649 -420.903705 -420.945846 26.561 -1557.811800 -1567.221925 -1576.112473 -1451.584567 13354 gdb_13355 O=COC1CCOC1 5.48004 1.130570 1.052380 3.2946 62.31 -0.2631 0.0038 0.2670 1104.8052 0.130715 -420.899640 -420.891955 -420.891011 -420.933430 26.591 -1549.858751 -1559.256326 -1568.146874 -1443.793415 13355 gdb_13356 CC#CC1=CCCC1 6.90876 0.940180 0.847400 0.2720 88.59 -0.2113 -0.0047 0.2067 1384.6579 0.154007 -310.672406 -310.663850 -310.662906 -310.707267 30.103 -1816.952310 -1827.582312 -1837.658851 -1698.956145 13356 gdb_13357 CC#CC1=CCOC1 7.57813 0.942730 0.851830 2.0639 81.31 -0.2202 -0.0160 0.2042 1333.9813 0.129669 -346.588478 -346.580025 -346.579080 -346.623749 28.560 -1627.953501 -1636.870404 -1645.760324 -1523.329553 13357 gdb_13358 CC#CC1=NCCO1 7.71003 0.999830 0.899990 1.1069 75.32 -0.2360 -0.0186 0.2174 1275.4020 0.118753 -362.655752 -362.647501 -362.646557 -362.691356 27.366 -1521.564370 -1529.718850 -1538.016401 -1423.526757 13358 gdb_13359 CC#CC1CC=CC1 6.20222 0.989500 0.900190 0.1660 82.15 -0.2386 0.0262 0.2648 1313.8684 0.153856 -310.661044 -310.652580 -310.651636 -310.696057 30.020 -1809.822552 -1820.510286 -1830.586825 -1691.921769 13359 gdb_13360 CC#CC1CN=CO1 5.83455 1.070850 1.002120 2.1772 70.44 -0.2492 0.0192 0.2683 1182.9453 0.118868 -362.649753 -362.641670 -362.640726 -362.684799 27.196 -1517.799944 -1526.059845 -1534.357396 -1419.412180 13360 gdb_13361 CC#CC1CCC=C1 6.00780 0.992120 0.908720 0.1381 82.70 -0.2344 0.0245 0.2589 1316.8466 0.153886 -310.660167 -310.651679 -310.650735 -310.695101 30.033 -1809.272227 -1819.944900 -1830.021439 -1691.321870 13361 gdb_13362 CC#CC1COC=N1 5.89995 1.055970 0.985510 1.7162 70.20 -0.2501 0.0178 0.2678 1194.8126 0.118995 -362.647647 -362.639537 -362.638593 -362.682486 27.184 -1516.478410 -1524.721368 -1533.018920 -1417.960752 13362 gdb_13363 CC#CC1OCC=C1 5.45277 1.076530 1.007780 1.5758 75.36 -0.2394 0.0131 0.2525 1206.3184 0.129568 -346.576269 -346.567978 -346.567033 -346.611104 28.493 -1620.292244 -1629.310803 -1638.200723 -1515.394702 13363 gdb_13364 CC#CC1CCCC1 5.98822 0.935970 0.850510 0.0959 84.18 -0.2364 0.0654 0.3019 1409.7052 0.177704 -311.868619 -311.859524 -311.858580 -311.905064 31.641 -1939.735113 -1951.803994 -1963.066525 -1809.361961 13364 gdb_13365 CC#CC1CCCO1 4.23500 1.132140 1.103220 1.7284 75.79 -0.2415 0.0489 0.2904 1186.2095 0.153791 -347.787061 -347.778326 -347.777382 -347.822827 29.903 -1752.223501 -1762.740552 -1772.817091 -1634.539208 13365 gdb_13366 CC#CC1CCOC1 6.26686 0.948310 0.869110 1.6291 76.83 -0.2397 0.0566 0.2963 1346.3923 0.153939 -347.787150 -347.778331 -347.777387 -347.823644 29.910 -1752.279349 -1762.743690 -1772.820229 -1635.051883 13366 gdb_13367 CC#CC1COCO1 5.76743 1.025570 0.960160 1.8891 69.30 -0.2488 0.0339 0.2827 1234.1154 0.130101 -383.708900 -383.700530 -383.699586 -383.743951 28.164 -1566.843537 -1575.811896 -1584.702443 -1461.825514 13367 gdb_13368 CC#CC1OCCO1 4.45378 1.170440 1.140880 1.9363 68.21 -0.2484 0.0418 0.2901 1124.6410 0.129940 -383.708654 -383.700163 -383.699218 -383.744640 28.144 -1566.689170 -1575.581600 -1584.471520 -1462.257867 13368 gdb_13369 CCN=C1CN=CN1 6.94330 1.108070 0.972880 3.0793 73.38 -0.2256 -0.0052 0.2204 1193.4503 0.142773 -360.067288 -360.059133 -360.058189 -360.100736 28.975 -1618.589184 -1628.580383 -1638.063926 -1505.467510 13369 gdb_13370 CCN=C1OCC=C1 6.66770 1.142470 0.993470 2.9615 76.45 -0.2324 -0.0269 0.2055 1185.9559 0.142321 -363.886310 -363.878435 -363.877491 -363.921073 28.250 -1665.898971 -1676.066499 -1685.550042 -1553.962660 13370 gdb_13371 CCN=C1CCCO1 5.90655 1.100610 0.967410 2.8855 75.38 -0.2406 0.0317 0.2724 1252.6849 0.166158 -365.090107 -365.081764 -365.080820 -365.124296 29.975 -1793.440802 -1805.091762 -1815.761297 -1667.773340 13371 gdb_13372 CCN=C1COCO1 6.15624 1.113580 0.992470 1.3228 68.07 -0.2527 0.0220 0.2747 1190.9532 0.142344 -401.008313 -401.000207 -400.999263 -401.042000 28.276 -1605.781098 -1615.803045 -1625.286588 -1492.913564 13372 gdb_13373 CCCC1=CCCC1 5.32924 0.974910 0.891430 0.2240 85.35 -0.2232 0.0356 0.2588 1397.1073 0.201198 -313.098183 -313.089323 -313.088379 -313.132213 32.619 -2083.445969 -2097.439420 -2109.887943 -1938.186421 13373 gdb_13374 CCCC1=CCOC1 5.79320 0.976140 0.893670 1.8537 78.38 -0.2241 0.0243 0.2483 1348.6709 0.176976 -349.015023 -349.006290 -349.005345 -349.049192 31.051 -1894.929088 -1907.224499 -1918.486403 -1762.871701 13374 gdb_13375 CCCC1=NCCO1 6.21728 1.033790 0.911340 1.0818 73.08 -0.2392 0.0338 0.2730 1306.6293 0.165978 -365.093940 -365.085313 -365.084368 -365.128526 30.001 -1795.846044 -1807.318791 -1817.987699 -1670.427703 13375 gdb_13376 CCOC1=NCCC1 6.06455 1.107970 0.967960 0.8798 73.95 -0.2412 0.0402 0.2814 1246.4270 0.166460 -365.092821 -365.084513 -365.083569 -365.126176 29.895 -1795.143862 -1806.816784 -1817.486320 -1668.953057 13376 gdb_13377 CCOC1=NCCN1 6.38787 1.135400 0.992320 1.5521 70.18 -0.2124 0.0641 0.2765 1204.4301 0.155491 -381.143066 -381.134922 -381.133978 -381.176261 29.182 -1678.068880 -1688.955534 -1699.032073 -1558.155048 13377 gdb_13378 COCC1=CCCC1 5.83990 1.036600 0.908000 1.1095 78.56 -0.2242 0.0362 0.2604 1318.4256 0.177191 -349.010266 -349.001625 -349.000680 -349.044042 30.879 -1891.944028 -1904.297170 -1915.559074 -1759.640030 13378 gdb_13379 COCC1=CCOC1 6.36613 1.034980 0.910560 2.2094 71.54 -0.2261 0.0244 0.2504 1269.1213 0.152870 -384.926466 -384.917925 -384.916981 -384.960465 29.337 -1703.025541 -1713.663701 -1723.740240 -1583.976416 13379 gdb_13380 COCC1=NCCO1 6.15422 1.121930 1.005940 0.9589 66.93 -0.2434 0.0182 0.2616 1187.3222 0.142415 -400.999453 -400.991192 -400.990247 -401.033287 28.086 -1600.221369 -1610.146051 -1619.628967 -1487.446079 13380 gdb_13381 C1CC=C(C1)CCO 5.46911 0.974440 0.892980 1.3664 77.75 -0.2267 0.0317 0.2584 1329.9322 0.177803 -349.018235 -349.009577 -349.008633 -349.052144 31.355 -1896.944647 -1909.287121 -1920.549653 -1764.724108 13381 gdb_13382 C1C=C(CO1)CCO 5.97424 0.974900 0.893650 1.5954 70.88 -0.2269 0.0204 0.2473 1282.5661 0.153493 -384.934981 -384.926429 -384.925485 -384.969136 29.797 -1708.368780 -1719.000037 -1729.076577 -1589.417546 13382 gdb_13383 C1COC(=N1)CCO 6.40596 1.038600 0.913980 1.2233 65.68 -0.2416 0.0306 0.2722 1237.5436 0.142608 -401.014065 -401.005673 -401.004729 -401.048245 28.734 -1609.390530 -1619.233009 -1628.716552 -1496.832358 13383 gdb_13384 CCCC1CC=CC1 5.53708 0.987900 0.883170 0.1523 83.34 -0.2333 0.0315 0.2648 1374.3732 0.201066 -313.092791 -313.084102 -313.083158 -313.126483 32.447 -2080.062441 -2094.163195 -2106.611719 -1934.590794 13384 gdb_13385 CCCC1CN=CO1 5.49952 1.070340 0.977290 1.8693 71.77 -0.2453 0.0262 0.2715 1240.4698 0.166488 -365.087734 -365.079496 -365.078552 -365.121224 29.554 -1791.951723 -1803.668571 -1814.338107 -1665.845632 13385 gdb_13386 CCOC1CC=CC1 5.72890 1.082750 0.964610 0.8869 77.02 -0.2371 0.0277 0.2647 1256.9452 0.177026 -349.013268 -349.004802 -349.003858 -349.047023 30.901 -1893.827810 -1906.290766 -1917.553297 -1761.510634 13386 gdb_13387 CCOC1CN=CO1 5.47310 1.194590 1.097910 2.3203 65.45 -0.2565 0.0229 0.2794 1115.3633 0.142540 -401.014859 -401.006963 -401.006018 -401.047980 27.937 -1609.888772 -1620.042495 -1629.525411 -1496.666068 13387 gdb_13388 COCC1CC=CC1 4.74900 1.152390 1.051650 0.8889 76.62 -0.2331 0.0317 0.2648 1193.6255 0.177553 -349.006924 -348.998554 -348.997609 -349.040337 30.522 -1889.846892 -1902.370090 -1913.631994 -1757.315109 13388 gdb_13389 COCC1CN=CO1 5.63806 1.147690 1.039260 2.1748 64.89 -0.2482 0.0237 0.2719 1139.8806 0.142644 -400.998887 -400.990842 -400.989898 -401.032416 27.814 -1599.866198 -1609.926423 -1619.409966 -1486.899518 13389 gdb_13390 OCCC1CC=CC1 5.71427 0.987230 0.882070 1.3192 76.10 -0.2354 0.0295 0.2649 1309.7737 0.177715 -349.012732 -349.004280 -349.003335 -349.046174 31.159 -1893.491465 -1905.963206 -1917.225110 -1760.977879 13390 gdb_13391 OCCC1CN=CO1 5.71394 1.069770 0.974220 2.2886 64.58 -0.2480 0.0240 0.2720 1179.2053 0.143008 -401.007410 -400.999362 -400.998418 -401.040793 28.320 -1605.214458 -1615.272799 -1624.756343 -1492.156161 13391 gdb_13392 CCCC1CCC=C1 5.52849 0.976730 0.879800 0.1431 84.42 -0.2336 0.0293 0.2628 1391.9968 0.201133 -313.092717 -313.083972 -313.083027 -313.126532 32.490 -2080.016005 -2094.081619 -2106.529515 -1934.621542 13392 gdb_13393 CCCC1COC=N1 5.64281 1.040110 0.948300 1.3759 72.25 -0.2465 0.0231 0.2696 1264.3111 0.166546 -365.085284 -365.077007 -365.076063 -365.118862 29.558 -1790.414326 -1802.106702 -1812.776237 -1664.363456 13393 gdb_13394 CCCC1OCC=C1 5.35492 1.067330 0.964610 1.3755 77.58 -0.2294 0.0187 0.2481 1274.0221 0.176952 -349.014953 -349.006448 -349.005504 -349.048603 30.941 -1894.885162 -1907.323646 -1918.586177 -1762.502099 13394 gdb_13395 CCOC1CCC=C1 5.68078 1.070760 0.962550 0.9043 78.08 -0.2411 0.0224 0.2635 1272.6290 0.177173 -349.013005 -349.004504 -349.003560 -349.046810 30.896 -1893.662775 -1906.103768 -1917.366300 -1761.376975 13395 gdb_13396 CCOC1OCC=C1 5.31667 1.184350 1.078640 0.8080 70.59 -0.2512 0.0106 0.2618 1151.0107 0.153333 -384.942053 -384.933911 -384.932967 -384.975371 29.197 -1712.806523 -1723.695059 -1733.771599 -1593.330065 13396 gdb_13397 COCC1CCC=C1 5.68958 1.057740 0.942570 0.9959 77.84 -0.2344 0.0295 0.2640 1278.9402 0.177497 -349.007053 -348.998595 -348.997651 -349.040576 30.628 -1889.927841 -1902.395817 -1913.658349 -1757.465084 13397 gdb_13398 COCC1COC=N1 5.42053 1.203300 1.090180 1.1952 64.90 -0.2420 0.0197 0.2617 1094.4371 0.142929 -400.996156 -400.988121 -400.987177 -401.029771 27.758 -1598.152471 -1608.218971 -1617.702514 -1485.239757 13398 gdb_13399 COCC1OCC=C1 5.73058 1.116300 1.002250 1.1721 70.76 -0.2324 0.0175 0.2498 1194.4932 0.153279 -384.926783 -384.918527 -384.917583 -384.960245 29.136 -1703.224461 -1714.041461 -1724.118001 -1583.838364 13399 gdb_13400 OCCC1CCC=C1 5.71222 0.975250 0.878070 1.3171 77.05 -0.2362 0.0268 0.2631 1327.7143 0.177739 -349.012517 -349.003994 -349.003050 -349.046137 31.211 -1893.356550 -1905.783739 -1917.046270 -1760.954661 13400 gdb_13401 OCCC1COC=N1 5.84004 1.030960 0.940470 1.7098 64.72 -0.2498 0.0180 0.2678 1206.6723 0.143231 -401.005453 -400.997408 -400.996464 -401.038873 28.296 -1603.986423 -1614.046647 -1623.530190 -1490.951344 13401 gdb_13402 OCCC1OCC=C1 5.54483 1.068000 0.962900 0.9950 70.17 -0.2326 0.0169 0.2495 1211.3775 0.153498 -384.934958 -384.926641 -384.925697 -384.968487 29.710 -1708.354347 -1719.133069 -1729.209609 -1589.010293 13402 gdb_13403 CCCC1CCCC1 5.20171 0.937390 0.841030 0.0794 85.35 -0.2977 0.0832 0.3809 1470.3482 0.224911 -314.299918 -314.290574 -314.289629 -314.335839 34.064 -2209.693877 -2225.160719 -2238.794607 -2052.249987 13403 gdb_13404 CCCC1CCCO1 5.36447 1.000870 0.900720 1.4664 78.96 -0.2374 0.0872 0.3246 1371.0478 0.201001 -350.224637 -350.215667 -350.214723 -350.259248 32.460 -2026.121139 -2040.044937 -2052.493460 -1880.970150 13404 gdb_13405 CCCC1CCOC1 5.51502 0.950780 0.855950 1.7353 78.32 -0.2375 0.0823 0.3198 1407.4229 0.200971 -350.219236 -350.210139 -350.209195 -350.254258 32.426 -2022.731963 -2036.576067 -2049.024590 -1877.838880 13405 gdb_13406 CCCC1COCO1 5.59744 1.009200 0.920020 1.2906 71.25 -0.2516 0.0881 0.3397 1309.0472 0.177385 -386.146406 -386.137751 -386.136807 -386.180680 30.657 -1840.697250 -1853.040980 -1864.303511 -1708.449728 13406 gdb_13407 CCCC1OCCO1 5.73030 1.031540 0.925660 1.0283 71.97 -0.2524 0.0911 0.3435 1308.9181 0.177132 -386.150315 -386.141541 -386.140597 -386.184922 30.774 -1843.150183 -1855.419239 -1866.681770 -1711.111621 13407 gdb_13408 CCOC1CCCC1 4.21227 1.142450 1.071490 0.8984 78.74 -0.2425 0.0841 0.3267 1241.0349 0.201055 -350.220958 -350.212099 -350.211155 -350.255589 32.383 -2023.812534 -2037.805985 -2050.254508 -1878.674095 13408 gdb_13409 CCOC1CCCO1 4.71089 1.176190 1.088910 0.5775 71.63 -0.2575 0.0894 0.3469 1184.8960 0.177681 -386.153895 -386.145370 -386.144426 -386.188044 30.567 -1845.396665 -1857.821971 -1869.084502 -1713.070705 13409 gdb_13410 CCOC1CCOC1 4.46010 1.151340 1.083550 1.7659 71.85 -0.2421 0.0846 0.3267 1190.5423 0.177122 -386.139264 -386.130633 -386.129688 -386.173501 30.730 -1836.215581 -1848.574371 -1859.836275 -1703.944841 13410 gdb_13411 COCC1CCCC1 5.29782 1.013660 0.901200 0.8959 78.97 -0.2498 0.0858 0.3356 1353.4377 0.201259 -350.213891 -350.204926 -350.203982 -350.248842 32.210 -2019.377928 -2033.304863 -2045.753386 -1874.440292 13411 gdb_13412 COCC1CCCO1 5.04969 1.097600 1.001970 1.2517 71.79 -0.2440 0.0838 0.3278 1234.9048 0.177496 -386.136409 -386.127808 -386.126863 -386.170437 30.572 -1834.424043 -1846.801658 -1858.063562 -1702.022154 13412 gdb_13413 COCC1CCOC1 4.83138 1.113830 1.021700 1.6772 71.68 -0.2479 0.0839 0.3318 1218.0548 0.177909 -386.133303 -386.124802 -386.123858 -386.167114 30.289 -1832.475000 -1844.915366 -1856.177897 -1699.936941 13413 gdb_13414 COCC1COCO1 5.26886 1.125120 1.033380 0.8372 64.61 -0.2567 0.0849 0.3416 1172.4240 0.153790 -422.059112 -422.050794 -422.049849 -422.092818 28.804 -1649.586247 -1660.363714 -1670.439626 -1530.097238 13414 gdb_13415 COCC1OCCO1 3.62441 1.481100 1.435290 1.4451 64.09 -0.2490 0.0804 0.3294 981.1595 0.153688 -422.059341 -422.050941 -422.049996 -422.093166 28.792 -1649.729946 -1660.455957 -1670.531869 -1530.315611 13415 gdb_13416 C1CCC(C1)CCO 5.33911 0.938040 0.842260 1.3794 78.06 -0.2609 0.0803 0.3412 1400.8451 0.201616 -350.219910 -350.210874 -350.209930 -350.254709 32.760 -2023.154904 -2037.037286 -2049.485810 -1878.121887 13416 gdb_13417 OCCC1CCCO1 5.52440 1.000720 0.893920 1.3663 71.42 -0.2493 0.0795 0.3288 1310.1675 0.177834 -386.144456 -386.135705 -386.134760 -386.179000 31.102 -1839.473608 -1851.757096 -1863.019000 -1707.395513 13417 gdb_13418 OCCC1CCOC1 5.68656 0.949450 0.854030 1.3584 71.09 -0.2398 0.0756 0.3154 1341.6045 0.177566 -386.139147 -386.130259 -386.129315 -386.174101 31.150 -1836.142162 -1848.339682 -1859.602214 -1704.321347 13418 gdb_13419 OCCC1COCO1 5.80711 1.008120 0.917100 0.8498 64.06 -0.2546 0.0786 0.3332 1245.6233 0.153960 -422.066371 -422.057918 -422.056974 -422.100548 29.405 -1654.141334 -1664.834088 -1674.910627 -1534.947882 13419 gdb_13420 C1COC(O1)CCO 5.91732 1.031300 0.922300 2.1975 64.64 -0.2540 0.0796 0.3336 1245.7858 0.153754 -422.069610 -422.061073 -422.060129 -422.103904 29.503 -1656.173836 -1666.813879 -1676.890418 -1537.053803 13420 gdb_13421 CC#CC1C(C)C1C 3.16698 1.189470 1.086270 0.2271 84.96 -0.2227 0.0568 0.2795 1238.4522 0.174815 -311.844639 -311.834626 -311.833682 -311.881319 34.837 -1924.687447 -1936.180275 -1947.442806 -1794.461759 13421 gdb_13422 CC#CC1C(C)C1O 3.35545 1.223410 1.134310 1.5562 77.72 -0.2342 0.0451 0.2793 1165.4139 0.151188 -347.769011 -347.759327 -347.758383 -347.804367 33.517 -1740.896964 -1750.818508 -1760.895048 -1622.955392 13422 gdb_13423 CC#CC1C(C)N1C 3.38424 1.201150 1.108650 1.6528 81.71 -0.2125 0.0435 0.2560 1199.5028 0.162864 -327.876211 -327.866358 -327.865414 -327.912354 33.968 -1795.894990 -1806.599039 -1817.268574 -1671.709704 13423 gdb_13424 CC#CC1C(O)C1O 3.61787 1.221030 1.166370 2.0181 70.53 -0.2263 0.0413 0.2676 1111.2394 0.128238 -383.691571 -383.682641 -383.681696 -383.726052 31.497 -1555.969434 -1564.586387 -1573.476307 -1450.593730 13424 gdb_13425 CC1C(C)C1CC#C 3.48825 1.272120 1.105540 0.8191 80.63 -0.2536 0.0590 0.3125 1160.7445 0.174985 -311.826973 -311.817517 -311.816572 -311.861125 34.703 -1913.601873 -1925.444223 -1936.706127 -1781.789843 13425 gdb_13426 CC1C(C)C1CC#N 3.48614 1.284610 1.115870 4.1660 75.57 -0.2791 0.0396 0.3188 1129.0615 0.164831 -327.936291 -327.927234 -327.926290 -327.970262 32.548 -1833.595731 -1844.799276 -1855.468812 -1708.047495 13426 gdb_13427 CC1C(C)N1CC#C 3.61043 1.351360 1.167320 1.6725 77.55 -0.2197 0.0504 0.2701 1099.7331 0.162767 -327.858949 -327.849607 -327.848663 -327.892963 33.967 -1785.062930 -1796.087635 -1806.757171 -1659.541677 13427 gdb_13428 CC1C(C)N1CC#N 3.61114 1.355770 1.170140 4.7296 72.53 -0.2392 0.0297 0.2689 1074.5636 0.152587 -343.967029 -343.958091 -343.957147 -344.000879 31.829 -1704.279931 -1714.668970 -1724.745510 -1585.033141 13428 gdb_13429 CC1C(CC#C)N1C 3.76741 1.299530 1.144130 1.4723 77.44 -0.2171 0.0535 0.2707 1114.1976 0.162806 -327.858995 -327.849590 -327.848646 -327.893215 33.951 -1785.091795 -1796.076968 -1806.746503 -1659.699809 13429 gdb_13430 CC1C(CC#N)N1C 3.75372 1.314180 1.156210 4.4303 72.42 -0.2315 0.0334 0.2649 1082.6346 0.152527 -343.967308 -343.958266 -343.957322 -344.001506 31.856 -1704.455006 -1714.778784 -1724.855324 -1585.426589 13430 gdb_13431 CC1C(O)C1CC#C 3.77125 1.389570 1.234410 1.1813 73.38 -0.2523 0.0510 0.3033 1042.5418 0.151796 -347.752981 -347.744078 -347.743134 -347.786392 32.977 -1730.837994 -1741.249624 -1751.326163 -1611.675918 13431 gdb_13432 CC1C(O)C1CC#N 3.82602 1.247040 1.113880 5.4660 68.79 -0.2666 0.0442 0.3107 1098.6239 0.141195 -363.860645 -363.851879 -363.850934 -363.894469 31.205 -1649.793952 -1659.402370 -1668.885286 -1537.268411 13432 gdb_13433 OC1C(O)C1CC#C 3.72318 1.498680 1.329910 1.8464 65.73 -0.2424 0.0439 0.2863 953.0182 0.128823 -383.678588 -383.670428 -383.669484 -383.711018 30.913 -1547.822485 -1556.922620 -1565.813168 -1441.159760 13433 gdb_13434 OC1C(O)C1CC#N 4.05353 1.225380 1.112600 6.0849 61.63 -0.2568 0.0319 0.2887 1059.4118 0.117970 -399.782156 -399.773973 -399.773029 -399.815615 29.409 -1464.208165 -1472.404688 -1480.702239 -1364.568521 13434 gdb_13435 CC1C(C)C1CC=O 3.27522 1.257070 1.112310 2.7002 75.72 -0.2429 -0.0173 0.2257 1159.0373 0.174813 -349.005448 -348.995963 -348.995018 -349.040529 33.500 -1888.920689 -1900.744214 -1912.006118 -1757.435591 13435 gdb_13436 CC1C(C)C1NC=O 3.33573 1.488500 1.266940 3.5846 72.49 -0.2432 0.0281 0.2713 1037.1152 0.164575 -365.079216 -365.070061 -365.069117 -365.113206 32.635 -1786.606602 -1797.748024 -1808.417560 -1660.814265 13436 gdb_13437 CC1C(C)C1OC=O 3.33712 1.341910 1.190090 3.8406 69.30 -0.2710 0.0034 0.2744 1083.2810 0.151612 -384.951074 -384.941978 -384.941034 -384.985395 31.609 -1718.467282 -1728.757175 -1738.833714 -1599.620215 13437 gdb_13438 CC1C(C)N1CC=O 3.44055 1.228500 1.086720 3.1025 72.70 -0.2294 -0.0204 0.2091 1159.5052 0.162561 -365.040292 -365.030927 -365.029983 -365.075094 32.851 -1762.181441 -1773.191087 -1783.860622 -1636.898642 13438 gdb_13439 CC1C(CC=O)N1C 3.51398 1.269780 1.145810 2.5796 72.49 -0.2226 -0.0234 0.1993 1118.4932 0.162727 -365.037357 -365.027974 -365.027030 -365.072229 32.737 -1760.339703 -1771.338053 -1782.007588 -1635.100829 13439 gdb_13440 CC1C(O)C1CC=O 3.59425 1.196120 1.089110 4.0207 68.83 -0.2405 -0.0146 0.2259 1144.4080 0.151080 -384.929392 -384.920194 -384.919250 -384.964280 32.218 -1704.861632 -1715.087519 -1725.164058 -1586.370362 13440 gdb_13441 CC1C(O)C1NC=O 3.51626 1.327660 1.178810 3.6710 66.89 -0.2320 0.0328 0.2648 1061.8754 0.141219 -401.002699 -400.993945 -400.993001 -401.036623 31.118 -1602.258263 -1611.873583 -1621.357127 -1489.539449 13441 gdb_13442 CC1C(O)C1OC=N 3.57971 1.323870 1.202070 3.0952 67.24 -0.2422 0.0109 0.2531 1066.6076 0.140116 -400.969129 -400.960109 -400.959164 -401.004078 31.259 -1581.192786 -1590.641189 -1600.124105 -1469.117168 13442 gdb_13443 CC1C(O)C1OC=O 3.43010 1.402470 1.249060 3.2898 61.84 -0.2585 -0.0072 0.2513 1007.8276 0.128049 -420.872861 -420.864168 -420.863223 -420.906504 30.253 -1533.054688 -1541.819733 -1550.709653 -1426.897108 13443 gdb_13444 OC1C(O)C1CC=O 3.91210 1.221060 1.103440 4.7096 61.64 -0.2383 -0.0133 0.2250 1078.1703 0.128195 -420.852638 -420.844091 -420.843147 -420.886474 30.377 -1520.364573 -1529.221235 -1538.111783 -1414.328102 13444 gdb_13445 OC1C(O)C1NC=O 3.44847 1.748500 1.495810 2.7894 57.78 -0.2433 0.0048 0.2481 862.1062 0.119050 -436.932799 -436.925216 -436.924272 -436.964810 28.124 -1422.062151 -1430.634551 -1438.932103 -1321.257850 13445 gdb_13446 OC1C(O)C1OC=N 3.41736 1.786590 1.503660 2.9624 58.36 -0.2368 -0.0016 0.2352 861.7983 0.118404 -436.898992 -436.891432 -436.890488 -436.931202 27.958 -1400.847954 -1409.434787 -1417.732339 -1300.168528 13446 gdb_13447 OC1C(O)C1OC=O 3.62289 1.504300 1.386590 3.4742 54.52 -0.2602 -0.0006 0.2596 910.2988 0.105336 -456.796506 -456.788721 -456.787777 -456.828865 28.034 -1348.808005 -1356.365096 -1364.069652 -1254.959642 13447 gdb_13448 CC1C(C)C1CCO 3.22115 1.096050 0.987140 1.3331 78.56 -0.2591 0.0780 0.3371 1303.5571 0.198869 -350.191273 -350.181242 -350.180297 -350.226299 36.006 -2005.184929 -2018.442939 -2030.890835 -1860.294356 13448 gdb_13449 CC1C(C)N1CCO 3.22531 1.264360 1.115360 3.2140 75.81 -0.2275 0.0763 0.3038 1180.1036 0.187485 -366.231676 -366.222170 -366.221226 -366.266187 34.529 -1881.934004 -1894.632276 -1906.487804 -1743.097638 13449 gdb_13450 CC1C(CCO)N1C 3.46738 1.108050 1.009390 0.6038 75.42 -0.2130 0.0769 0.2899 1262.1510 0.186992 -366.223587 -366.213739 -366.212794 -366.258363 35.136 -1876.858084 -1889.341748 -1901.196648 -1738.188007 13450 gdb_13451 CC1C(O)C1CCO 3.32612 1.439020 1.229960 3.2740 71.45 -0.2358 0.0608 0.2966 1071.2389 0.176284 -386.122679 -386.113521 -386.112577 -386.156288 33.774 -1825.808344 -1837.836437 -1849.098968 -1693.143529 13451 gdb_13452 CCCC1C(C)C1C 3.16786 1.089930 0.983300 0.0594 85.77 -0.2559 0.0803 0.3362 1368.1316 0.222270 -314.270934 -314.260681 -314.259737 -314.306142 37.283 -2191.506157 -2206.402593 -2220.037108 -2033.614852 13452 gdb_13453 CCCC1C(C)C1O 3.40317 1.094980 1.008650 1.3040 78.71 -0.2433 0.0605 0.3038 1309.8811 0.198709 -350.195553 -350.185610 -350.184666 -350.230545 35.939 -2007.870668 -2021.183899 -2033.632422 -1862.958759 13453 gdb_13454 CCCC1C(C)N1C 3.33782 1.103480 0.997420 1.3558 82.48 -0.2097 0.0776 0.2873 1331.3844 0.210321 -330.303491 -330.293353 -330.292409 -330.338718 36.446 -2063.331796 -2077.411215 -2090.452735 -1911.829788 13454 gdb_13455 CCCC1C(O)C1O 3.55627 1.122200 1.048250 2.4129 71.13 -0.2332 0.0450 0.2782 1234.0633 0.175482 -386.119219 -386.109839 -386.108894 -386.153508 34.272 -1823.637163 -1835.525948 -1846.787852 -1691.399054 13455 gdb_13456 CCCN1C(C)C1C 3.24481 1.147420 1.025660 1.2245 82.80 -0.2103 0.0788 0.2891 1308.9438 0.210123 -330.306524 -330.296372 -330.295428 -330.341741 36.570 -2065.235030 -2079.305665 -2092.347184 -1913.726747 13456 gdb_13457 CCOC1C(C)C1C 3.14339 1.260850 1.134630 0.9259 79.23 -0.2321 0.0806 0.3127 1214.5068 0.198236 -350.191333 -350.181404 -350.180460 -350.226122 35.628 -2005.222580 -2018.544596 -2030.993119 -1860.183287 13457 gdb_13458 CCOC1C(C)C1O 3.38145 1.263320 1.160240 1.8956 72.05 -0.2258 0.0682 0.2941 1161.4326 0.174855 -386.113758 -386.104184 -386.103240 -386.148511 34.067 -1820.210336 -1831.977385 -1843.239917 -1688.263391 13458 gdb_13459 CCOC1C(O)C1O 3.43343 1.353160 1.258590 1.6028 64.41 -0.2288 0.0604 0.2891 1062.2537 0.152046 -422.038155 -422.029364 -422.028420 -422.071779 32.028 -1636.435540 -1646.916196 -1656.992735 -1516.895076 13459 gdb_13460 COCC1C(C)C1C 3.27722 1.190250 1.063900 0.9400 79.43 -0.2469 0.0801 0.3270 1252.7941 0.198524 -350.183655 -350.173663 -350.172718 -350.218775 35.454 -2000.404566 -2013.687049 -2026.134945 -1855.572978 13460 gdb_13461 COCC1C(C)C1O 3.53293 1.157060 1.056030 1.7685 72.44 -0.2433 0.0706 0.3139 1227.0524 0.174967 -386.107272 -386.097618 -386.096674 -386.142068 34.094 -1816.140313 -1827.857161 -1839.119692 -1684.220351 13461 gdb_13462 COCC1C(C)N1C 3.52717 1.200130 1.086130 2.2473 76.29 -0.2142 0.0768 0.2909 1215.1661 0.186532 -366.215538 -366.205676 -366.204732 -366.250487 34.643 -1871.807264 -1884.282143 -1896.137670 -1733.245746 13462 gdb_13463 COCC1C(O)C1O 3.72997 1.155650 1.070710 2.3748 65.16 -0.2341 0.0505 0.2846 1174.8336 0.151811 -422.029071 -422.019987 -422.019042 -422.063317 32.318 -1630.735249 -1641.032044 -1651.107956 -1511.585095 13463 gdb_13464 OCCC1C(O)C1O 3.64845 1.120410 1.048300 2.0643 63.71 -0.2394 0.0538 0.2932 1173.1920 0.152293 -422.040679 -422.031543 -422.030599 -422.074944 32.946 -1638.019373 -1648.283538 -1658.360077 -1518.881142 13464 gdb_13465 CC(=N)N1CCC1=O 3.32586 1.894200 1.234940 3.2045 68.99 -0.2552 -0.0174 0.2379 951.9035 0.130628 -379.959143 -379.951191 -379.950246 -379.991848 28.400 -1562.998162 -1572.228192 -1581.118112 -1456.147812 13465 gdb_13466 CC(=O)C1CNC1=O 3.17492 1.852580 1.325150 2.5927 62.82 -0.2500 -0.0224 0.2277 915.9179 0.117809 -399.843005 -399.834959 -399.834015 -399.875995 28.257 -1502.391460 -1510.673952 -1518.971503 -1402.457515 13466 gdb_13467 CC(=O)C1COC1=N 3.24590 1.831320 1.316840 1.9765 62.90 -0.2580 -0.0273 0.2307 919.6265 0.117767 -399.817439 -399.809606 -399.808662 -399.850237 27.737 -1486.348565 -1494.764716 -1503.062268 -1386.294138 13467 gdb_13468 CC(=O)C1COC1=O 3.28610 1.827480 1.318340 3.1469 58.30 -0.2661 -0.0375 0.2286 902.9264 0.105766 -419.721632 -419.713951 -419.713007 -419.754372 26.695 -1438.499749 -1446.122728 -1453.827284 -1345.146490 13468 gdb_13469 CC(=O)C1OCC1=O 3.14833 1.865520 1.347960 1.9295 59.70 -0.2528 -0.0528 0.2000 900.7671 0.103980 -419.684596 -419.676622 -419.675678 -419.717746 27.464 -1415.259326 -1422.698445 -1430.403000 -1322.163346 13469 gdb_13470 CC(=O)N1CCC1=N 3.31528 1.901610 1.236500 3.4306 69.11 -0.2491 -0.0143 0.2348 951.6048 0.130379 -379.958123 -379.950040 -379.949096 -379.991095 28.607 -1562.358103 -1571.505929 -1580.396477 -1455.675298 13470 gdb_13471 CC(=O)N1CCC1=O 3.35230 1.897530 1.239930 2.0093 64.06 -0.2586 -0.0298 0.2288 933.8659 0.118015 -399.861527 -399.853499 -399.852554 -399.894823 27.702 -1514.014182 -1522.307969 -1530.604893 -1414.272254 13471 gdb_13472 C1CN(C1=O)C(=N)N 3.43891 1.951450 1.267720 0.5572 65.40 -0.2354 -0.0047 0.2306 913.7218 0.120330 -396.021950 -396.014377 -396.013433 -396.053913 27.959 -1453.805949 -1462.384624 -1470.682176 -1352.867361 13472 gdb_13473 NC(=O)C1CCC1=O 3.23763 1.877820 1.275000 1.7488 62.48 -0.2464 -0.0371 0.2093 919.2016 0.118480 -399.846588 -399.838893 -399.837948 -399.879192 28.161 -1504.639825 -1513.142572 -1521.439496 -1404.463661 13473 gdb_13474 NC(=O)C1CNC1=O 3.32950 1.921850 1.305220 1.7759 58.54 -0.2499 0.0095 0.2594 883.1690 0.108207 -415.916086 -415.908553 -415.907609 -415.948384 27.250 -1399.646274 -1407.361497 -1415.066053 -1305.655466 13474 gdb_13475 NC(=O)C1COC1=N 3.41292 1.886400 1.296010 1.3345 58.96 -0.2560 0.0042 0.2602 888.4010 0.108148 -415.891675 -415.884326 -415.883382 -415.923809 26.797 -1384.328152 -1392.158837 -1399.863392 -1290.234433 13475 gdb_13476 NC(=O)C1COC1=O 3.44699 1.888550 1.304840 1.5040 54.21 -0.2652 -0.0112 0.2539 869.4807 0.096038 -435.794595 -435.787350 -435.786406 -435.826747 25.865 -1335.680517 -1342.687910 -1349.799469 -1248.335657 13476 gdb_13477 NC(=O)C1NCC1=O 3.35217 1.869220 1.263920 2.5921 59.19 -0.2395 -0.0421 0.1974 905.2494 0.106988 -415.878246 -415.870655 -415.869711 -415.910610 27.569 -1375.901334 -1383.580161 -1391.284717 -1281.951941 13477 gdb_13478 NC(=O)C1OCC1=O 3.27053 1.942820 1.319200 2.5941 55.73 -0.2540 -0.0509 0.2031 871.0273 0.094136 -435.755090 -435.747549 -435.746605 -435.787629 26.732 -1310.890774 -1317.712424 -1324.823984 -1223.788760 13478 gdb_13479 NC(=O)N1CCC1=N 3.45505 1.873880 1.247030 1.4876 64.93 -0.2506 -0.0041 0.2466 925.8540 0.120231 -396.018333 -396.010681 -396.009737 -396.050673 27.880 -1451.536249 -1460.065351 -1468.362902 -1350.834232 13479 gdb_13480 C1CN(C1=O)C(=O)N 3.49178 1.935990 1.265490 1.6357 59.98 -0.2629 -0.0131 0.2498 897.0590 0.107847 -415.930716 -415.922996 -415.922051 -415.963409 27.173 -1408.826731 -1416.424610 -1424.128538 -1315.083789 13480 gdb_13481 [O-]C(=O)C1CNC1=[NH2+] 2.97536 1.411690 1.241840 1.1953 59.04 -0.1935 0.0466 0.2401 1004.4209 0.105272 -415.883555 -415.874435 -415.873491 -415.919851 29.582 -1379.232779 -1385.952145 -1393.656701 -1287.750752 13481 gdb_13482 CC(C)C1CCC1=O 3.07120 1.630360 1.132780 2.5805 75.68 -0.2366 -0.0175 0.2191 1092.0589 0.175457 -349.025714 -349.016848 -349.015904 -349.059200 32.783 -1901.637787 -1913.849739 -1925.112271 -1769.151811 13482 gdb_13483 CC(C)C1CNC1=O 3.14685 1.663510 1.157050 3.4605 72.23 -0.2445 0.0362 0.2807 1054.8408 0.164996 -365.095793 -365.087037 -365.086093 -365.129074 31.960 -1797.008818 -1808.400617 -1819.070152 -1670.771578 13483 gdb_13484 CC(C)C1COC1=N 3.20516 1.643610 1.155440 2.4242 72.58 -0.2616 0.0280 0.2896 1058.2021 0.165054 -365.071770 -365.063243 -365.062299 -365.104781 31.425 -1781.934170 -1793.469668 -1804.139203 -1655.527502 13484 gdb_13485 CC(C)C1COC1=O 3.24185 1.643420 1.159620 3.9538 67.56 -0.2703 0.0103 0.2806 1038.9679 0.153056 -384.976592 -384.968209 -384.967264 -385.009564 30.397 -1734.480057 -1745.217363 -1755.293275 -1614.786480 13485 gdb_13486 CC(C)C1NCC1=O 3.09589 1.670460 1.152750 2.4038 72.44 -0.2418 -0.0245 0.2172 1061.8015 0.164264 -365.064134 -365.055448 -365.054504 -365.097339 31.985 -1777.142511 -1788.578235 -1799.247771 -1650.857580 13486 gdb_13487 CC(C)C1OCC1=O 3.10704 1.707550 1.176430 0.9827 68.78 -0.2556 -0.0319 0.2237 1033.0148 0.151583 -384.944551 -384.935956 -384.935012 -384.977755 31.085 -1714.374041 -1724.978315 -1735.054855 -1594.826046 13487 gdb_13488 CC(C)N1CCC1=O 3.06633 1.652240 1.362440 3.5040 72.93 -0.2373 0.0380 0.2753 1007.2652 0.164926 -365.095266 -365.086482 -365.085538 -365.129680 31.523 -1796.678121 -1808.052349 -1818.721885 -1671.151848 13488 gdb_13489 CC(O)C1CCC1=O 3.11564 1.682570 1.419690 2.2439 67.96 -0.2440 -0.0240 0.2200 960.7369 0.152436 -384.952759 -384.944361 -384.943417 -384.985718 31.171 -1719.524635 -1730.252529 -1740.329068 -1599.822900 13489 gdb_13490 CC(O)C1CNC1=O 3.07690 1.776350 1.460710 2.4789 64.52 -0.2509 0.0262 0.2771 919.7590 0.142106 -401.023092 -401.014861 -401.013917 -401.055796 30.257 -1615.055054 -1624.998561 -1634.482105 -1501.570679 13490 gdb_13491 CC(O)C1COC1=N 3.12385 1.747400 1.446540 1.6882 64.99 -0.2675 0.0206 0.2881 926.0506 0.141994 -400.999310 -400.991215 -400.990270 -401.031936 29.843 -1600.131635 -1610.160484 -1619.643400 -1486.598314 13491 gdb_13492 CC(O)C1COC1=O 3.13472 1.770260 1.453790 3.2256 60.08 -0.2754 0.0042 0.2796 906.1221 0.129938 -420.903270 -420.895312 -420.894368 -420.935805 28.872 -1552.136609 -1561.362874 -1570.253421 -1445.283749 13492 gdb_13493 CC(O)C1NCC1=O 3.10274 1.700200 1.436610 2.6625 64.59 -0.2402 -0.0306 0.2097 940.7194 0.140636 -400.987335 -400.978900 -400.977956 -401.020532 30.697 -1592.617214 -1602.432710 -1611.916254 -1479.442201 13493 gdb_13494 CC(O)C1OCC1=O 3.35835 1.597950 1.370940 1.5308 61.01 -0.2577 -0.0391 0.2186 937.6239 0.128295 -420.868197 -420.859976 -420.859032 -420.901221 29.599 -1530.127986 -1539.189216 -1548.079763 -1423.581978 13494 gdb_13495 CN(C)C1CNC1=O 3.11973 1.692530 1.425600 2.8654 68.79 -0.2040 0.0319 0.2358 956.6012 0.153640 -381.122159 -381.113555 -381.112611 -381.155354 30.932 -1664.949549 -1675.547549 -1685.624088 -1545.035717 13495 gdb_13496 CN(C)C1COC1=N 3.19086 1.667980 1.422340 1.8104 69.08 -0.2170 0.0223 0.2394 959.5129 0.153670 -381.098293 -381.089897 -381.088953 -381.131294 30.405 -1649.973420 -1660.701941 -1670.778481 -1529.937851 13496 gdb_13497 CN(C)C1COC1=O 3.23132 1.660490 1.426040 3.4165 64.24 -0.2214 0.0050 0.2264 943.3889 0.141648 -401.002689 -400.994436 -400.993492 -401.035632 29.406 -1602.251988 -1612.181690 -1621.665234 -1488.917587 13497 gdb_13498 CC(C)C1CCC1C 2.94100 1.510360 1.164220 0.0620 84.91 -0.2777 0.0785 0.3562 1165.3030 0.222938 -314.273980 -314.264494 -314.263549 -314.307511 36.225 -2193.417549 -2208.795284 -2222.429173 -2034.473912 13498 gdb_13499 CC(C)C1CCC1O 3.04914 1.566360 1.192660 1.3809 78.22 -0.2543 0.0718 0.3261 1106.3264 0.199288 -350.200411 -350.191102 -350.190158 -350.233973 35.041 -2010.919106 -2024.630178 -2037.078702 -1865.109860 13499 gdb_13500 CC(C)C1COC1C 3.00175 1.549940 1.155780 1.7994 77.55 -0.2394 0.0740 0.3134 1124.1048 0.199071 -350.197491 -350.188124 -350.187180 -350.231473 34.554 -2009.086780 -2022.761456 -2035.209980 -1863.541088 13500 gdb_13501 CC(C)C1OCC1C 2.93873 1.616640 1.196010 1.6707 78.04 -0.2395 0.0785 0.3180 1107.7361 0.199096 -350.198553 -350.189172 -350.188228 -350.232458 34.547 -2009.753195 -2023.419086 -2035.867609 -1864.159184 13501 gdb_13502 CC(C)C1OCC1O 2.92377 1.739900 1.225260 2.4233 71.24 -0.2438 0.0595 0.3033 1043.4864 0.175412 -386.123505 -386.114300 -386.113356 -386.157407 33.414 -1826.326666 -1838.325266 -1849.587798 -1693.845711 13502 gdb_13503 CC(O)C1CCC1C 3.01137 1.557190 1.173740 1.4101 77.81 -0.2543 0.0700 0.3243 1112.4107 0.199509 -350.200489 -350.191227 -350.190282 -350.233970 34.998 -2010.968052 -2024.708617 -2037.156513 -1865.107978 13503 gdb_13504 CC(O)C1CCC1O 3.16458 1.543410 1.209740 2.2083 71.19 -0.2484 0.0688 0.3172 1063.6943 0.175715 -386.124330 -386.115247 -386.114303 -386.157737 33.888 -1826.844361 -1838.919517 -1850.182049 -1694.052789 13504 gdb_13505 CC(O)C1COC1C 3.03438 1.628200 1.177790 2.2600 70.68 -0.2410 0.0652 0.3061 1064.0558 0.175479 -386.124000 -386.114827 -386.113883 -386.158104 33.366 -1826.637283 -1838.655963 -1849.918495 -1694.283085 13505 gdb_13506 CC(O)C1OCC1C 2.94358 1.697260 1.208550 1.0964 70.82 -0.2399 0.0669 0.3068 1052.6786 0.175652 -386.124309 -386.115159 -386.114215 -386.158294 33.314 -1826.831184 -1838.864296 -1850.126828 -1694.402312 13506 gdb_13507 CC(O)C1OCC1O 2.99405 1.823210 1.250370 3.5128 63.85 -0.2398 0.0453 0.2850 983.1794 0.152502 -422.051464 -422.042785 -422.041841 -422.084657 31.706 -1644.787058 -1655.337994 -1665.414534 -1524.976137 13507 gdb_13508 CC(=O)C1CCC1O 3.11127 1.766250 1.388470 3.3254 67.97 -0.2475 -0.0247 0.2228 956.7142 0.153033 -384.953104 -384.944861 -384.943917 -384.986052 30.508 -1719.741125 -1730.566283 -1740.642823 -1600.032488 13508 gdb_13509 CC(=O)C1NCC1O 3.27135 1.690140 1.392340 3.0497 64.76 -0.2319 -0.0117 0.2203 943.3952 0.140854 -400.985589 -400.977092 -400.976148 -401.019408 30.353 -1591.521584 -1601.298174 -1610.781718 -1478.736881 13509 gdb_13510 CC(=O)C1OCC1O 3.19934 1.874030 1.378960 2.2103 60.82 -0.2452 -0.0394 0.2059 912.3143 0.129018 -420.868842 -420.860790 -420.859846 -420.901893 28.856 -1530.532729 -1539.700008 -1548.590556 -1424.003664 13510 gdb_13511 CC1CCC1C(C)=O 3.14831 1.560670 1.387910 2.5998 75.04 -0.2379 -0.0108 0.2271 1020.2333 0.175666 -349.022477 -349.013485 -349.012541 -349.056533 32.566 -1899.606540 -1911.739426 -1923.001958 -1767.478245 13511 gdb_13512 CC1CCC1C(N)=O 3.21839 1.586140 1.413970 3.4196 71.43 -0.2411 0.0289 0.2701 983.3138 0.165339 -365.094499 -365.085535 -365.084591 -365.128666 32.272 -1796.196822 -1807.458098 -1818.127634 -1670.515554 13512 gdb_13513 CC1CCN1C(C)=O 3.17988 1.729430 1.215970 3.6559 73.30 -0.2320 0.0326 0.2645 1034.0993 0.164430 -365.092339 -365.083314 -365.082370 -365.126536 31.691 -1794.841402 -1806.064401 -1816.733936 -1669.178960 13513 gdb_13514 CC1CCN1C(N)=O 3.26181 1.748720 1.235240 3.5004 69.30 -0.2334 0.0548 0.2882 999.1352 0.154542 -381.155192 -381.146768 -381.145824 -381.188138 30.925 -1685.678054 -1696.389005 -1706.465545 -1565.607972 13514 gdb_13515 CC1C[NH2+]C1C([O-])=O 3.15856 1.771930 1.449930 5.0543 63.63 -0.2465 0.0156 0.2621 914.1425 0.143321 -401.019310 -401.011556 -401.010612 -401.051735 28.513 -1612.681815 -1622.924644 -1632.408188 -1499.022365 13515 gdb_13516 CC1COC1C(C)=O 2.96569 1.762170 1.440610 3.5664 67.67 -0.2344 -0.0197 0.2147 956.2050 0.151701 -384.939611 -384.930808 -384.929863 -384.973721 30.888 -1711.274146 -1721.747899 -1731.823811 -1592.294675 13516 gdb_13517 CC1COC1C(N)=O 3.00080 1.886370 1.432110 2.6686 63.71 -0.2349 0.0274 0.2624 913.2487 0.142037 -401.019483 -401.011134 -401.010190 -401.052783 30.150 -1612.790374 -1622.659835 -1632.143379 -1499.679994 13517 gdb_13518 CC1[NH2+]CC1C([O-])=O 3.00941 1.831010 1.549530 5.4656 64.35 -0.2553 0.0175 0.2728 892.0431 0.143549 -401.016892 -401.009349 -401.008405 -401.048682 28.369 -1611.164498 -1621.539732 -1631.023275 -1497.106580 13518 gdb_13519 CC1OCC1C(C)=O 3.17141 1.639820 1.405450 3.2615 67.88 -0.2469 -0.0225 0.2244 969.5336 0.151817 -384.944754 -384.935994 -384.935050 -384.978951 30.832 -1714.501425 -1725.002161 -1735.078700 -1595.576547 13519 gdb_13520 CC1OCC1C(N)=O 3.26795 1.648520 1.438280 4.4321 64.35 -0.2440 0.0172 0.2612 933.4401 0.141588 -401.017118 -401.008449 -401.007505 -401.051102 30.508 -1611.306315 -1620.974974 -1630.458517 -1498.625151 13520 gdb_13521 CN1CCC1C(C)=O 3.12878 1.711440 1.199250 2.7354 72.48 -0.2172 -0.0096 0.2076 1035.3050 0.163701 -365.058030 -365.049183 -365.048239 -365.092229 31.687 -1773.312196 -1784.646891 -1795.316427 -1647.651009 13521 gdb_13522 CN1CCC1C(N)=O 3.31159 1.581750 1.312050 3.5624 68.99 -0.2238 0.0333 0.2571 994.7132 0.154172 -381.134961 -381.126504 -381.125560 -381.168063 30.906 -1672.982920 -1683.673163 -1693.749702 -1553.010729 13522 gdb_13523 C[NH+]1CCC1C([O-])=O 3.34544 1.613010 1.339500 5.0314 64.97 -0.2446 0.0136 0.2582 964.8180 0.142662 -401.014906 -401.007056 -401.006112 -401.047391 28.534 -1609.918265 -1620.100854 -1629.584397 -1496.296466 13523 gdb_13524 NC(=O)C1CCC1O 3.13996 1.808620 1.439090 4.3087 64.51 -0.2467 0.0165 0.2632 913.1712 0.142860 -401.026133 -401.018039 -401.017095 -401.059013 30.066 -1616.963309 -1626.992785 -1636.476329 -1503.589375 13524 gdb_13525 NC(=O)C1NCC1O 3.40815 1.779150 1.287730 2.6611 61.15 -0.2297 0.0278 0.2575 927.7788 0.131915 -417.057765 -417.050032 -417.049088 -417.090083 28.968 -1488.208502 -1497.575329 -1506.465876 -1380.859282 13525 gdb_13526 NC(=O)C1OCC1O 3.01238 2.010820 1.363050 5.7577 57.67 -0.2353 0.0251 0.2604 884.4145 0.118462 -436.933805 -436.925850 -436.924906 -436.966820 28.676 -1422.693425 -1431.032392 -1439.329943 -1322.519143 13526 gdb_13527 [NH3+]C1CCC1C([O-])=O 2.87838 2.010080 1.339370 5.8298 63.95 -0.2496 0.0231 0.2727 921.8418 0.143589 -401.023190 -401.015480 -401.014535 -401.055700 28.773 -1615.116550 -1625.386989 -1634.869905 -1501.510438 13527 gdb_13528 NC1C[NH2+]C1C([O-])=O 3.18540 1.810350 1.474260 4.3459 60.25 -0.2446 0.0118 0.2564 884.0480 0.132535 -417.065068 -417.057450 -417.056506 -417.097471 28.007 -1492.791200 -1502.230191 -1511.120738 -1385.495319 13528 gdb_13529 [NH3+]C1COC1C([O-])=O 3.01478 2.020110 1.349030 6.6065 57.13 -0.2476 0.0135 0.2612 885.2049 0.119503 -436.936199 -436.928681 -436.927737 -436.968667 27.244 -1424.195681 -1432.808870 -1441.106421 -1323.678152 13529 gdb_13530 OC1C[NH2+]C1C([O-])=O 3.15242 1.972060 1.467830 4.7926 56.59 -0.2519 0.0088 0.2606 853.4386 0.119698 -436.945241 -436.937833 -436.936889 -436.977629 27.060 -1429.869618 -1438.551832 -1446.849384 -1329.301888 13530 gdb_13531 CC(C#C)C1CC1C 2.76038 1.574620 1.137650 0.6065 80.72 -0.2555 0.0562 0.3117 1119.5846 0.174845 -311.829111 -311.819752 -311.818808 -311.863025 34.730 -1914.943487 -1926.846706 -1938.109237 -1782.982110 13531 gdb_13532 CC(C#C)C1CC1O 2.76379 1.734940 1.197040 1.2618 73.45 -0.2562 0.0496 0.3059 1034.7253 0.151580 -347.753542 -347.744670 -347.743726 -347.786910 33.137 -1731.190027 -1741.621109 -1751.697649 -1612.000968 13532 gdb_13533 CC(C#C)C1CN1C 2.86510 1.641390 1.169560 1.3126 77.56 -0.2254 0.0500 0.2754 1073.1223 0.163085 -327.859954 -327.850783 -327.849838 -327.893575 33.710 -1785.693576 -1796.825586 -1807.494494 -1659.925712 13533 gdb_13534 CC(C#C)C1OC1C 2.97163 1.495850 1.139760 1.2375 73.66 -0.2590 0.0481 0.3072 1094.0390 0.150813 -347.756832 -347.747691 -347.746747 -347.790797 33.095 -1733.254532 -1743.516814 -1753.593353 -1614.440095 13534 gdb_13535 CC(C#C)N1CC1C 2.77445 1.743260 1.203370 1.3203 77.75 -0.2278 0.0492 0.2770 1053.8251 0.162772 -327.862681 -327.853525 -327.852581 -327.896177 33.865 -1787.404793 -1798.546216 -1809.215751 -1661.558491 13535 gdb_13536 CC(C#N)C1CC1C 2.78353 1.589480 1.145840 3.9419 75.58 -0.2858 0.0374 0.3231 1092.5433 0.164694 -327.938456 -327.929472 -327.928527 -327.972204 32.598 -1834.954288 -1846.203642 -1856.872550 -1709.266118 13536 gdb_13537 CC(C#N)C1CC1O 2.96114 1.561200 1.177970 5.2644 68.70 -0.2721 0.0441 0.3161 1040.8687 0.141200 -363.860652 -363.852045 -363.851101 -363.893948 31.253 -1649.798345 -1659.506536 -1668.990080 -1536.941478 13537 gdb_13538 CC(C#N)C1CN1C 2.88987 1.657790 1.176810 4.1354 72.44 -0.2397 0.0305 0.2702 1047.0084 0.152856 -343.968194 -343.959381 -343.958437 -344.001677 31.616 -1705.010979 -1715.478457 -1725.554996 -1585.533893 13538 gdb_13539 CC(C#N)C1NC1C 2.89816 1.536340 1.141170 3.5701 72.27 -0.2637 0.0371 0.3008 1082.6172 0.153366 -343.982458 -343.973586 -343.972642 -344.016285 31.761 -1713.961767 -1724.392222 -1734.468761 -1594.700544 13539 gdb_13540 CC(C#N)C1OC1C 2.99536 1.505470 1.145540 2.4029 68.67 -0.2809 0.0278 0.3087 1068.2100 0.140490 -363.864689 -363.855883 -363.854939 -363.898553 31.059 -1652.331598 -1661.914916 -1671.398459 -1539.831157 13540 gdb_13541 CC(C#N)N1CC1C 2.79964 1.756360 1.213180 4.1913 72.65 -0.2467 0.0301 0.2768 1028.0451 0.152546 -343.970808 -343.962001 -343.961057 -344.004209 31.786 -1706.651288 -1717.122530 -1727.199070 -1587.122746 13541 gdb_13542 CC1CC1C(N)C#N 2.74727 1.708020 1.289170 2.5569 71.89 -0.2669 0.0250 0.2919 1009.6481 0.154090 -343.978519 -343.969748 -343.968804 -344.011928 31.968 -1711.490009 -1721.983842 -1732.060382 -1591.966488 13542 gdb_13543 CC1CC1C(O)C#C 3.70390 1.350490 1.090470 1.3592 74.22 -0.2613 0.0334 0.2947 1110.7944 0.151274 -347.750664 -347.741487 -347.740543 -347.784525 33.504 -1729.384056 -1739.623748 -1749.700287 -1610.504359 13543 gdb_13544 CC1CC1C(O)C#N 3.67960 1.358090 1.098070 3.8220 69.07 -0.2907 0.0135 0.3042 1084.3106 0.140995 -363.857735 -363.848934 -363.847990 -363.891429 31.429 -1647.967901 -1657.554356 -1667.037899 -1535.360783 13544 gdb_13545 CC1NC1C(N)C#N 3.64951 1.357330 1.100340 5.4645 69.10 -0.2601 0.0223 0.2825 1085.8102 0.142360 -360.020660 -360.011879 -360.010935 -360.054291 31.379 -1589.329695 -1598.928073 -1608.411616 -1476.322854 13545 gdb_13546 CC1NC1C(O)C#C 3.80433 1.347490 1.093650 2.2794 70.90 -0.2477 0.0299 0.2776 1093.9732 0.139848 -363.793246 -363.784135 -363.783190 -363.827356 32.704 -1607.500473 -1616.892400 -1626.375316 -1495.154399 13546 gdb_13547 CC1NC1C(O)C#N 3.77575 1.356110 1.102090 4.3352 65.76 -0.2675 0.0094 0.2769 1067.3968 0.129566 -379.899757 -379.891049 -379.890105 -379.933586 30.631 -1525.732913 -1534.488546 -1543.379093 -1419.587883 13547 gdb_13548 CC1OC1C(N)C#N 2.79370 1.852300 1.270230 4.5009 65.02 -0.2665 0.0194 0.2859 966.8279 0.129668 -379.899487 -379.890839 -379.889895 -379.933310 30.489 -1525.563485 -1534.356769 -1543.247316 -1419.414690 13548 gdb_13549 CC1OC1C(O)C#C 3.75519 1.355800 1.113930 1.3062 67.22 -0.2607 0.0221 0.2829 1073.4431 0.127067 -383.675298 -383.666313 -383.665369 -383.709275 31.938 -1545.757980 -1554.340421 -1563.230968 -1440.066012 13549 gdb_13550 CC1OC1C(O)C#N 3.75114 1.363110 1.122070 4.2141 62.10 -0.2829 0.0002 0.2831 1047.1010 0.116715 -399.780274 -399.771670 -399.770726 -399.814102 29.895 -1463.027193 -1470.959535 -1479.257086 -1363.619100 13550 gdb_13551 CN1CC1C(N)C#N 3.70458 1.401150 1.127840 2.4662 69.90 -0.2407 0.0222 0.2629 1058.7810 0.142186 -360.010283 -360.001634 -360.000690 -360.043535 31.066 -1582.818034 -1592.499243 -1601.982786 -1469.573367 13551 gdb_13552 CN1CC1C(O)C#C 3.82363 1.398050 1.121890 1.1509 71.35 -0.2295 0.0268 0.2562 1065.5355 0.139577 -363.781616 -363.772694 -363.771750 -363.815043 32.430 -1600.202543 -1609.713070 -1619.196613 -1487.427881 13552 gdb_13553 CN1CC1C(O)C#N 3.79671 1.406470 1.129710 2.8073 66.31 -0.2475 0.0062 0.2537 1039.4634 0.129248 -379.887539 -379.878992 -379.878048 -379.920781 30.377 -1518.066008 -1526.922670 -1535.813217 -1411.552630 13553 gdb_13554 NC(C#N)C1CC1O 4.27054 1.327250 1.156500 1.3700 65.35 -0.2406 0.0141 0.2548 1022.4638 0.131318 -379.903646 -379.895654 -379.894710 -379.936181 29.782 -1528.173295 -1537.378225 -1546.268772 -1421.216269 13554 gdb_13555 OC(C#C)C1CC1O 4.35913 1.350140 1.169240 2.6798 66.57 -0.2330 0.0177 0.2507 1020.2620 0.128566 -383.674691 -383.666385 -383.665441 -383.707385 31.328 -1545.377082 -1554.385601 -1563.276149 -1438.880020 13555 gdb_13556 OC(C#N)C1CC1O 4.36889 1.345920 1.171430 1.6265 61.59 -0.2512 -0.0041 0.2471 998.0361 0.118102 -399.779557 -399.771570 -399.770626 -399.812141 29.402 -1462.577269 -1470.896784 -1479.194335 -1362.388555 13556 gdb_13557 CC(C=O)C1CC1C 2.61588 1.634350 1.129770 2.6093 75.79 -0.2414 -0.0170 0.2244 1110.5698 0.174759 -349.007595 -348.998180 -348.997236 -349.042274 33.589 -1890.267951 -1902.135401 -1913.397933 -1758.530594 13557 gdb_13558 CC(C=O)C1CC1O 2.59390 1.948310 1.249140 3.0385 68.10 -0.2457 -0.0408 0.2049 994.0460 0.151914 -384.935365 -384.926772 -384.925828 -384.968536 31.459 -1708.609743 -1719.215273 -1729.291812 -1589.041041 13558 gdb_13559 CC(C=O)C1CN1C 2.75442 1.656590 1.154100 2.5356 72.55 -0.2306 -0.0239 0.2067 1071.7604 0.162918 -365.038145 -365.028891 -365.027946 -365.072640 32.625 -1760.834180 -1771.913479 -1782.582387 -1635.358735 13559 gdb_13560 CC(C=O)C1NC1C 2.75807 1.528040 1.112820 2.9533 72.44 -0.2463 -0.0212 0.2251 1112.2533 0.163415 -365.050550 -365.041247 -365.040303 -365.085475 32.736 -1768.618429 -1779.666980 -1790.336515 -1643.412813 13560 gdb_13561 CC(C=O)C1OC1C 2.85279 1.488390 1.113940 1.2857 68.83 -0.2500 -0.0291 0.2210 1100.0618 0.150585 -384.933444 -384.924221 -384.923276 -384.968389 32.027 -1707.404298 -1717.614497 -1727.690409 -1588.948797 13561 gdb_13562 CC(C=O)N1CC1C 2.84583 1.617310 1.162700 2.5597 72.63 -0.2380 -0.0219 0.2161 1072.8814 0.162703 -365.042988 -365.033753 -365.032809 -365.077401 32.767 -1763.873206 -1774.964427 -1785.633963 -1638.346305 13562 gdb_13563 CC1CC1C(O)C=O 4.09158 1.260800 1.060820 2.4069 69.38 -0.2626 -0.0348 0.2278 1125.6665 0.151747 -384.936214 -384.927456 -384.926511 -384.969896 31.650 -1709.142498 -1719.644489 -1729.720401 -1589.894453 13563 gdb_13564 CC1CC1N(C)C=O 3.50339 1.377290 1.215100 3.8401 73.07 -0.2362 0.0284 0.2646 1072.6568 0.164831 -365.074864 -365.066005 -365.065061 -365.108322 32.006 -1783.875683 -1795.202848 -1805.872383 -1657.749511 13564 gdb_13565 CC1NC1C(O)C=O 4.18123 1.247000 1.071750 2.4262 65.96 -0.2534 -0.0353 0.2181 1109.3943 0.140526 -400.979566 -400.970971 -400.970026 -401.013197 30.759 -1587.742097 -1597.457191 -1606.940107 -1474.839423 13565 gdb_13566 CC1OC1C(O)C=O 4.25551 1.247810 1.086530 1.7956 62.22 -0.2715 -0.0424 0.2291 1088.6071 0.127628 -420.861627 -420.853111 -420.852167 -420.895255 30.039 -1526.005252 -1534.881366 -1543.771914 -1419.838259 13566 gdb_13567 CN(C=O)C1CC1O 3.66965 1.420740 1.227020 4.7265 66.17 -0.2340 0.0309 0.2649 1016.9236 0.141097 -400.995181 -400.986559 -400.985615 -401.028430 30.826 -1597.540650 -1607.238802 -1616.722345 -1484.398267 13567 gdb_13568 CN1CC1C(O)C=O 4.25188 1.296780 1.092220 2.4605 66.83 -0.2372 -0.0418 0.1954 1080.5104 0.139946 -400.966366 -400.957817 -400.956873 -400.999813 30.623 -1579.458978 -1589.202938 -1598.686482 -1466.440842 13568 gdb_13569 OC(C=O)C1CC1O 4.21995 1.394280 1.225790 2.5365 61.74 -0.2361 -0.0455 0.1907 984.0552 0.128922 -420.860838 -420.852879 -420.851935 -420.893433 29.584 -1525.510147 -1534.735784 -1543.626332 -1418.694938 13569 gdb_13570 CC1CC1C(=O)C#C 4.04368 1.298260 1.236560 2.7124 74.29 -0.2596 -0.0564 0.2032 1043.9173 0.128444 -346.576212 -346.567850 -346.566906 -346.609207 30.486 -1620.256476 -1629.230482 -1638.121030 -1514.204317 13570 gdb_13571 CC1CC1C(=O)C#N 4.05802 1.298990 1.233860 4.3481 68.83 -0.2893 -0.0836 0.2057 1022.1127 0.117836 -362.677467 -362.669390 -362.668446 -362.710342 28.697 -1535.190728 -1543.454394 -1551.751946 -1435.440643 13571 gdb_13572 CC1CN1C(=N)C#N 3.12217 1.776680 1.345120 3.1791 69.13 -0.2612 -0.0537 0.2075 927.9641 0.118744 -358.830448 -358.822497 -358.821553 -358.863014 28.421 -1470.312573 -1478.654677 -1486.952229 -1370.008397 13572 gdb_13573 CC1CN1C(=O)C#C 3.85202 1.543760 1.250170 3.4754 70.06 -0.2560 -0.0390 0.2170 975.8224 0.116767 -362.624385 -362.616126 -362.615181 -362.657220 29.521 -1501.881296 -1510.030755 -1518.327679 -1402.106110 13573 gdb_13574 CC1CN1C(=O)C#N 3.87754 1.541640 1.244460 4.9814 64.90 -0.2826 -0.0640 0.2186 957.3501 0.106211 -378.726040 -378.718063 -378.717119 -378.758776 27.725 -1417.066552 -1424.503788 -1432.208344 -1323.606616 13574 gdb_13575 CC1NC1C(=O)C#C 4.14749 1.300640 1.226190 3.9644 70.68 -0.2559 -0.0616 0.1942 1029.8841 0.116874 -362.612324 -362.604061 -362.603116 -362.645359 29.688 -1494.312910 -1502.459859 -1510.756783 -1394.663225 13575 gdb_13576 CC1NC1C(=O)C#N 4.13099 1.302730 1.232260 4.5150 65.31 -0.2795 -0.0898 0.1897 1005.7870 0.106217 -378.712966 -378.704987 -378.704043 -378.745868 27.918 -1408.862499 -1416.298481 -1424.003036 -1315.506730 13576 gdb_13577 CC1OC1C(=O)C#C 4.14291 1.312990 1.258070 3.6176 66.59 -0.2690 -0.0716 0.1974 1003.0092 0.103977 -382.494244 -382.486064 -382.485119 -382.527234 28.924 -1432.487585 -1439.798065 -1447.501993 -1339.547227 13577 gdb_13578 CC1OC1C(=O)C#N 4.12999 1.314460 1.263540 3.4358 61.30 -0.2982 -0.1008 0.1974 979.7401 0.093264 -398.593290 -398.585384 -398.584440 -398.626148 27.198 -1346.035670 -1352.628907 -1359.740467 -1259.389855 13578 gdb_13579 CN1CC1C(=O)C#C 4.33799 1.326840 1.242920 1.7163 72.06 -0.2366 -0.0681 0.1685 1010.5997 0.116554 -362.603532 -362.595311 -362.594366 -362.636419 29.527 -1488.795850 -1496.969155 -1505.266079 -1389.053295 13579 gdb_13580 CN1CC1C(=O)C#N 4.38581 1.326250 1.234220 3.4325 66.77 -0.2585 -0.0961 0.1624 990.5088 0.105915 -378.703423 -378.695495 -378.694551 -378.736153 27.753 -1402.874181 -1410.342165 -1418.046721 -1309.410480 13580 gdb_13581 OC1CC1C(=O)C#C 4.53165 1.350810 1.224180 3.2323 68.24 -0.2497 -0.0668 0.1829 983.4300 0.105099 -382.502354 -382.494651 -382.493707 -382.534504 28.606 -1437.576683 -1445.186485 -1452.891040 -1344.109218 13581 gdb_13582 OC1CC1C(=O)C#N 4.49972 1.352240 1.231910 3.8759 62.83 -0.2717 -0.0921 0.1796 959.4142 0.094390 -398.602155 -398.594703 -398.593759 -398.634178 26.971 -1351.598538 -1358.476664 -1365.588223 -1264.428752 13582 gdb_13583 CC1CC1C(=O)C=O 3.60960 1.372890 1.243070 1.7448 67.57 -0.2472 -0.0910 0.1563 1026.7972 0.128570 -383.753331 -383.745056 -383.744111 -383.786469 29.405 -1594.724390 -1603.752362 -1612.642282 -1488.505941 13583 gdb_13584 CC1CN1C(=N)C=O 4.22926 1.394430 1.160800 3.3842 68.65 -0.2470 -0.0728 0.1742 1029.6828 0.129371 -379.903512 -379.895330 -379.894386 -379.936362 29.179 -1528.089209 -1537.174912 -1546.065459 -1421.329848 13584 gdb_13585 CC1CN1C(=O)C=O 3.44574 1.680320 1.265750 2.5134 63.97 -0.2485 -0.0785 0.1700 952.8215 0.116814 -399.801724 -399.793486 -399.792542 -399.834805 28.547 -1476.487261 -1484.649271 -1492.946822 -1376.610419 13585 gdb_13586 CC1NC1C(=O)C=O 3.70439 1.379540 1.232360 2.2101 64.17 -0.2470 -0.0966 0.1505 1011.7103 0.117028 -399.788979 -399.780802 -399.779858 -399.822150 28.615 -1468.489659 -1476.689947 -1484.987498 -1368.669293 13586 gdb_13587 CC1OC1C(=O)C=O 3.71168 1.394950 1.261750 1.8241 60.09 -0.2563 -0.1060 0.1503 985.5841 0.104027 -419.669480 -419.661358 -419.660413 -419.702686 27.936 -1405.773900 -1413.120148 -1420.824076 -1312.713060 13587 gdb_13588 CN1CC1C(=O)C=O 3.82628 1.407150 1.252220 1.1789 65.48 -0.2384 -0.1005 0.1379 993.0005 0.116669 -399.779495 -399.771360 -399.770416 -399.812522 28.474 -1462.538364 -1470.765007 -1479.062558 -1362.627636 13588 gdb_13589 OC1CC1C(=O)C=O 3.94381 1.423550 1.248230 1.5595 61.35 -0.2537 -0.0993 0.1544 963.1281 0.105150 -419.678947 -419.671292 -419.670348 -419.711304 27.643 -1411.714527 -1419.353822 -1427.058377 -1318.120933 13589 gdb_13590 CC1CC1C(=O)CO 4.21834 1.201810 1.113560 3.3390 69.98 -0.2632 -0.0243 0.2389 1129.6363 0.152353 -384.950577 -384.941941 -384.940996 -384.983973 31.504 -1718.155410 -1728.733957 -1738.809869 -1598.727897 13590 gdb_13591 CC1CN1C(=O)CO 4.17172 1.326400 1.125300 4.1079 66.25 -0.2573 0.0006 0.2579 1076.2440 0.140697 -400.998531 -400.989928 -400.988983 -401.031991 30.605 -1599.642805 -1609.352880 -1618.835796 -1486.632827 13591 gdb_13592 CC1NC1C(=O)CO 4.36448 1.196000 1.101360 4.0655 66.64 -0.2588 -0.0314 0.2274 1118.3169 0.140815 -400.986182 -400.977665 -400.976721 -401.019562 30.698 -1591.893697 -1601.657737 -1611.141280 -1478.833518 13592 gdb_13593 CC1OC1C(=O)CO 4.42344 1.202680 1.116930 3.0401 62.82 -0.2708 -0.0438 0.2270 1094.0599 0.127824 -420.867611 -420.859133 -420.858189 -420.901005 30.042 -1529.760265 -1538.660226 -1547.550773 -1423.446436 13593 gdb_13594 CCC(=O)C1CC1C 4.09861 1.187050 1.105110 2.4795 76.71 -0.2390 -0.0078 0.2312 1194.0777 0.175359 -349.026414 -349.017170 -349.016226 -349.060684 33.411 -1902.077043 -1914.051797 -1925.314329 -1770.083035 13594 gdb_13595 CCC(=O)C1CC1O 4.42610 1.240390 1.114230 3.1413 69.83 -0.2407 -0.0202 0.2205 1125.3475 0.152152 -384.953105 -384.944535 -384.943591 -384.986591 31.450 -1719.741753 -1730.361715 -1740.438255 -1600.370716 13595 gdb_13596 CCC(=O)C1CN1C 4.40144 1.199560 1.117000 1.5632 73.95 -0.2263 -0.0219 0.2044 1160.2326 0.163556 -365.054161 -365.045075 -365.044130 -365.088267 32.439 -1770.884364 -1782.069084 -1792.737992 -1645.164818 13596 gdb_13597 CCC(=O)C1NC1C 4.23447 1.181610 1.093440 3.7087 73.32 -0.2375 -0.0140 0.2235 1182.7069 0.163875 -365.062414 -365.053300 -365.052356 -365.096632 32.593 -1776.063196 -1787.230346 -1797.899881 -1650.413931 13597 gdb_13598 CCC(=O)C1OC1C 4.26739 1.190420 1.112940 3.2974 69.38 -0.2481 -0.0260 0.2221 1155.8469 0.150918 -384.944946 -384.935885 -384.934941 -384.979193 31.892 -1714.621907 -1724.933762 -1735.010302 -1595.728404 13598 gdb_13599 CCC(=O)N1CC1C 4.13078 1.307020 1.107580 3.0974 73.28 -0.2407 0.0159 0.2566 1140.8805 0.163654 -365.075094 -365.065881 -365.064937 -365.109748 32.483 -1784.020010 -1795.125036 -1805.794572 -1658.644339 13599 gdb_13600 CN1CC1C(=O)CO 4.51836 1.216350 1.127180 2.0605 67.37 -0.2416 -0.0385 0.2030 1094.9848 0.140492 -400.977551 -400.969059 -400.968114 -401.010810 30.570 -1586.477666 -1596.257394 -1605.740310 -1473.341559 13600 gdb_13601 CNC(=O)C1CC1C 4.19125 1.224320 1.144920 3.2941 74.45 -0.2425 0.0328 0.2753 1145.8471 0.165010 -365.091907 -365.082754 -365.081810 -365.125993 32.716 -1794.570318 -1805.712996 -1816.382531 -1668.838223 13601 gdb_13602 CNC(=O)C1CC1O 4.57526 1.280890 1.144060 4.4249 67.45 -0.2334 0.0207 0.2541 1080.1869 0.141923 -401.019408 -401.010965 -401.010021 -401.052730 30.602 -1612.743311 -1622.553786 -1632.037330 -1499.646736 13602 gdb_13603 CNC(=O)C1CN1C 4.43419 1.243630 1.171320 2.7604 71.53 -0.2224 0.0180 0.2404 1106.5646 0.153235 -381.120715 -381.111710 -381.110766 -381.154715 31.723 -1664.043426 -1674.389795 -1684.466334 -1544.634739 13603 gdb_13604 CNC(=O)C1NC1C 4.41246 1.215990 1.116370 4.5398 71.17 -0.2391 0.0253 0.2644 1140.3905 0.153450 -381.127914 -381.118846 -381.117902 -381.162128 31.947 -1668.560864 -1678.867699 -1688.944239 -1549.286463 13604 gdb_13605 CNC(=O)C1OC1C 3.33892 1.414520 1.303910 2.5215 65.85 -0.2462 0.0192 0.2654 1032.2108 0.140985 -401.016213 -401.007370 -401.006426 -401.050018 30.903 -1610.738419 -1620.297891 -1629.781435 -1497.944932 13605 gdb_13606 CNC(=O)N1CC1C 4.12189 1.390930 1.170800 3.3255 70.34 -0.2412 0.0502 0.2914 1077.3048 0.153136 -381.135158 -381.126102 -381.125158 -381.169196 31.779 -1673.106539 -1683.420904 -1693.497444 -1553.721697 13606 gdb_13607 COC(=O)C1CC1C 4.27869 1.263220 1.168920 1.4741 69.99 -0.2654 0.0144 0.2798 1107.6995 0.152756 -384.969525 -384.960725 -384.959780 -385.003212 31.214 -1730.045451 -1740.521086 -1750.596998 -1610.800543 13607 gdb_13608 COC(=O)C1CC1O 4.61393 1.322060 1.178250 2.5381 62.96 -0.2446 0.0026 0.2472 1040.0606 0.129528 -420.895193 -420.887047 -420.886102 -420.928081 29.334 -1547.068219 -1556.176512 -1565.066432 -1440.436869 13608 gdb_13609 COC(=O)C1CN1C 4.56786 1.282970 1.187710 1.1526 67.15 -0.2327 -0.0006 0.2321 1071.4394 0.140912 -400.997275 -400.988617 -400.987672 -401.030854 30.266 -1598.854654 -1608.530215 -1618.013131 -1485.919349 13609 gdb_13610 COC(=O)C1NC1C 3.41172 1.480760 1.270140 1.5613 66.13 -0.2530 0.0075 0.2604 1025.7800 0.141256 -401.005130 -400.996426 -400.995482 -401.038821 30.437 -1603.783737 -1613.430433 -1622.913977 -1490.918713 13610 gdb_13611 COC(=O)C1OC1C 4.52286 1.264360 1.170430 2.7463 62.72 -0.2716 -0.0062 0.2654 1072.7771 0.128309 -420.888176 -420.879542 -420.878598 -420.921907 29.720 -1542.664988 -1551.467057 -1560.357604 -1436.562629 13611 gdb_13612 COC(=O)N1CC1C 4.10177 1.441720 1.223680 2.2779 66.25 -0.2533 0.0371 0.2904 1033.1184 0.140810 -401.012190 -401.003414 -401.002470 -401.045976 30.336 -1608.213951 -1617.815466 -1627.299009 -1495.408540 13612 gdb_13613 OCC(=O)C1CC1O 4.51799 1.257180 1.128800 3.0678 63.17 -0.2537 -0.0353 0.2184 1059.9647 0.128988 -420.876078 -420.868042 -420.867098 -420.908717 29.759 -1535.073384 -1544.250703 -1553.141251 -1428.285785 13613 gdb_13614 CC(CO)C1CC1C 3.02513 1.291080 1.017960 1.5854 78.22 -0.2545 0.0723 0.3268 1232.2734 0.198821 -350.194054 -350.184265 -350.183320 -350.228511 35.995 -2006.930032 -2020.339899 -2032.787795 -1861.682406 13614 gdb_13615 CC(CO)C1CC1O 3.10351 1.345530 1.054550 2.7745 71.16 -0.2490 0.0727 0.3216 1160.3812 0.175446 -386.117762 -386.108340 -386.107396 -386.151830 34.634 -1822.722882 -1834.585312 -1845.847844 -1690.346094 13615 gdb_13616 CC(CO)C1CN1C 3.19620 1.324700 1.048300 0.8309 75.34 -0.2218 0.0745 0.2962 1184.6142 0.187022 -366.224763 -366.215124 -366.214180 -366.259001 35.014 -1877.596034 -1890.210848 -1902.066375 -1738.588358 13616 gdb_13617 CC(CO)C1OC1C 3.25686 1.245810 1.018260 1.0376 71.21 -0.2550 0.0666 0.3216 1205.3460 0.174777 -386.120827 -386.111222 -386.110278 -386.155442 34.421 -1824.646197 -1836.393793 -1847.656325 -1692.612656 13617 gdb_13618 CC(CO)N1CC1C 2.95086 1.451830 1.239500 2.8143 75.43 -0.2354 0.0811 0.3165 1100.9781 0.187476 -366.233730 -366.224428 -366.223484 -366.267522 34.492 -1883.222907 -1896.049191 -1907.904719 -1743.935362 13618 gdb_13619 CC1CC1C(O)CO 3.79985 1.184250 1.017590 2.6228 71.41 -0.2519 0.0645 0.3164 1204.4750 0.175981 -386.122548 -386.113274 -386.112329 -386.156559 34.146 -1825.726140 -1837.681442 -1848.943346 -1693.313584 13619 gdb_13620 CC1NC1C(O)CO 2.59259 1.650480 1.310700 3.2225 67.62 -0.2412 0.0612 0.3025 1023.7559 0.165391 -402.165126 -402.156422 -402.155478 -402.198203 32.646 -1703.840047 -1715.263849 -1725.933384 -1577.218771 13620 gdb_13621 CC1OC1C(O)CO 3.94629 1.153950 1.041950 1.3631 64.58 -0.2611 0.0548 0.3160 1172.6063 0.151814 -422.048282 -422.039226 -422.038282 -422.082455 32.506 -1642.790324 -1653.104690 -1663.181229 -1523.594362 13621 gdb_13622 CCC(C)C1CC1C 3.37448 1.152900 1.011250 0.0908 85.62 -0.2616 0.0855 0.3471 1316.2663 0.222167 -314.271555 -314.261501 -314.260557 -314.306236 37.301 -2191.895840 -2206.917150 -2220.551666 -2033.673838 13622 gdb_13623 CCC(C)C1CC1O 3.44569 1.190230 1.040450 1.4038 78.54 -0.2525 0.0793 0.3318 1246.0092 0.198671 -350.194828 -350.185109 -350.184165 -350.229255 35.973 -2007.415724 -2020.869517 -2033.318040 -1862.149273 13623 gdb_13624 CCC(C)C1CN1C 3.53360 1.180990 1.030340 1.2651 82.38 -0.2193 0.0820 0.3014 1272.1917 0.210426 -330.302767 -330.292890 -330.291946 -330.337267 36.294 -2062.877479 -2077.120678 -2090.162198 -1910.919272 13624 gdb_13625 CCC(C)C1OC1C 3.41789 1.160030 1.043470 1.6933 78.62 -0.2561 0.0835 0.3396 1269.6531 0.197971 -350.200037 -350.190109 -350.189165 -350.235042 35.770 -2010.684418 -2024.007062 -2036.455585 -1865.780667 13625 gdb_13626 CCC(O)C1CC1C 3.63828 1.177320 1.018580 1.4249 78.67 -0.2552 0.0753 0.3305 1264.5116 0.198577 -350.198775 -350.188878 -350.187933 -350.233456 36.151 -2009.892502 -2023.234598 -2035.682494 -1864.785438 13626 gdb_13627 CCC(O)C1CC1O 3.86617 1.234110 1.047920 2.7050 71.27 -0.2524 0.0605 0.3129 1183.8502 0.175971 -386.124468 -386.115413 -386.114469 -386.157982 33.984 -1826.930958 -1839.023684 -1850.286215 -1694.206529 13627 gdb_13628 CCC(O)C1CN1C 3.81860 1.204390 1.041380 1.3295 75.54 -0.2247 0.0706 0.2953 1220.0793 0.186845 -366.230036 -366.220364 -366.219419 -366.264393 35.104 -1880.904889 -1893.498995 -1905.353895 -1741.971887 13628 gdb_13629 CCC(O)C1NC1C 3.66879 1.166640 1.028600 2.2588 75.38 -0.2430 0.0713 0.3144 1248.0309 0.187284 -366.241619 -366.231842 -366.230898 -366.276462 35.286 -1888.173326 -1900.701543 -1912.557071 -1749.545293 13629 gdb_13630 CCC(O)C1OC1C 3.60335 1.161480 1.057550 1.0506 71.69 -0.2567 0.0679 0.3246 1224.7891 0.174431 -386.124825 -386.115165 -386.114220 -386.159562 34.557 -1827.154978 -1838.868061 -1850.129965 -1695.197993 13630 gdb_13631 CN1CC1C(O)CO 3.97732 1.209490 1.042480 1.2952 68.34 -0.2326 0.0581 0.2907 1160.6992 0.164181 -402.153125 -402.144056 -402.143111 -402.186853 33.128 -1696.309312 -1707.504072 -1718.172980 -1570.096544 13631 gdb_13632 COC(C)C1CC1C 2.80813 1.564510 1.180670 1.1503 79.01 -0.2449 0.0805 0.3255 1133.5263 0.198378 -350.187024 -350.177226 -350.176282 -350.221669 35.574 -2002.518643 -2015.922863 -2028.371387 -1857.388989 13632 gdb_13633 COC(C)C1CC1O 2.89513 1.662240 1.211370 2.8254 71.58 -0.2222 0.0713 0.2935 1061.8730 0.175372 -386.112465 -386.103292 -386.102348 -386.146259 33.816 -1819.398967 -1831.417647 -1842.680179 -1686.850241 13633 gdb_13634 COC(C)C1CN1C 2.91213 1.574590 1.219130 1.9815 75.70 -0.2146 0.0764 0.2910 1094.1553 0.186667 -366.218080 -366.208449 -366.207505 -366.252518 34.577 -1873.402392 -1886.022225 -1897.877753 -1734.520217 13634 gdb_13635 COC(C)C1NC1C 3.47517 1.221130 1.203550 0.8512 75.71 -0.2457 0.0733 0.3190 1163.2774 0.187246 -366.226129 -366.216464 -366.215519 -366.261079 34.641 -1878.453212 -1891.051710 -1902.906610 -1739.892322 13635 gdb_13636 COC(C)C1OC1C 3.13811 1.483500 1.249000 1.7725 71.60 -0.2522 0.0779 0.3302 1076.3100 0.174366 -386.109963 -386.100404 -386.099460 -386.144461 33.944 -1817.828940 -1829.605401 -1840.867933 -1685.721980 13636 gdb_13637 OCC(O)C1CC1O 4.01322 1.239300 1.049260 3.9446 64.05 -0.2516 0.0623 0.3138 1126.7942 0.152808 -422.048222 -422.039459 -422.038515 -422.081534 32.582 -1642.752674 -1653.250899 -1663.327439 -1523.016426 13637 gdb_13638 CC#CCC1CC1C 6.26017 0.794350 0.748850 0.1426 84.47 -0.2382 0.0649 0.3030 1583.9331 0.175175 -311.838514 -311.828694 -311.827750 -311.874994 34.180 -1920.843955 -1932.457891 -1943.720423 -1790.492765 13638 gdb_13639 CC#CCC1CC1O 6.24808 0.816260 0.770630 1.4656 76.87 -0.2362 0.0674 0.3035 1497.5700 0.151649 -347.761570 -347.752104 -347.751160 -347.797693 32.855 -1736.227669 -1746.286011 -1756.362550 -1618.767397 13639 gdb_13640 CC#CCC1CN1C 4.43348 0.986890 0.881990 1.1081 80.47 -0.2227 0.0577 0.2804 1367.6802 0.163416 -327.870188 -327.860578 -327.859634 -327.906536 33.149 -1792.115503 -1802.972036 -1813.641572 -1668.058857 13640 gdb_13641 CC#CCC1NC1C 6.70558 0.792220 0.748820 1.4012 81.30 -0.2341 0.0649 0.2990 1567.2938 0.163816 -327.882194 -327.872480 -327.871535 -327.919003 33.354 -1799.649376 -1810.440649 -1821.109557 -1675.882011 13641 gdb_13642 CC#CCC1OC1C 6.80971 0.802620 0.762790 1.6163 77.66 -0.2433 0.0589 0.3022 1532.8126 0.150935 -347.765360 -347.755727 -347.754782 -347.801820 32.648 -1738.605928 -1748.559476 -1758.635388 -1621.357127 13642 gdb_13643 CC#CCN1CC1C 3.51589 1.170620 1.063510 1.6678 79.96 -0.2209 0.0478 0.2687 1217.2514 0.163453 -327.869882 -327.860346 -327.859402 -327.905401 33.230 -1791.923486 -1802.826454 -1813.495990 -1667.346634 13643 gdb_13644 CC1CC1C#CC#C 5.40367 0.927970 0.842370 1.5768 89.61 -0.2276 -0.0109 0.2167 1350.5081 0.128596 -309.409234 -309.400719 -309.399774 -309.442354 31.304 -1652.152131 -1661.030756 -1669.920676 -1546.434435 13644 gdb_13645 CC1CC1C#CC#N 5.39709 0.929270 0.843480 5.7890 82.10 -0.2635 -0.0375 0.2260 1318.8429 0.118533 -325.510648 -325.502548 -325.501604 -325.543618 28.930 -1567.186157 -1575.436018 -1583.733570 -1467.751709 13645 gdb_13646 CC1NC1C#CC#C 5.66975 0.917630 0.833960 2.0387 85.69 -0.2352 -0.0176 0.2176 1342.1797 0.117249 -325.447602 -325.439261 -325.438317 -325.480604 30.363 -1527.624225 -1535.722856 -1544.020407 -1428.209856 13646 gdb_13647 CC1NC1C#CC#N 5.66229 0.918490 0.834610 6.0393 78.09 -0.2690 -0.0444 0.2246 1311.0300 0.107083 -341.547969 -341.540015 -341.539071 -341.580846 28.071 -1442.001249 -1449.453546 -1457.158102 -1348.885816 13647 gdb_13648 CC1OC1C#CC#C 5.84530 0.918420 0.837040 1.7749 81.44 -0.2455 -0.0306 0.2149 1320.6182 0.104298 -345.329797 -345.321508 -345.320564 -345.362809 29.693 -1465.971466 -1473.214174 -1480.918730 -1373.300936 13648 gdb_13649 CC1OC1C#CC#N 5.82981 0.919720 0.837800 4.6633 73.89 -0.2824 -0.0581 0.2244 1289.4624 0.094169 -361.428584 -361.420699 -361.419755 -361.461447 27.371 -1379.357026 -1385.964068 -1393.075628 -1292.970372 13649 gdb_13650 CN1CC1C#CC#C 5.96089 0.934150 0.856090 0.8257 86.37 -0.2271 -0.0227 0.2043 1309.4541 0.116809 -325.438372 -325.430045 -325.429101 -325.471276 30.265 -1521.832317 -1529.939733 -1538.237285 -1422.356453 13650 gdb_13651 CN1CC1C#CC#N 5.94660 0.935200 0.857050 4.3468 78.96 -0.2530 -0.0498 0.2032 1278.4536 0.106717 -341.538287 -341.530378 -341.529434 -341.571023 27.913 -1435.925707 -1443.406242 -1451.110797 -1342.721795 13651 gdb_13652 OC1CC1C#CC#C 5.81214 0.934900 0.853240 1.4683 82.45 -0.2302 -0.0147 0.2155 1296.3187 0.104872 -345.330384 -345.322117 -345.321172 -345.363332 30.070 -1466.339813 -1473.596327 -1481.300255 -1373.629124 13652 gdb_13653 OC1CC1C#CC#N 5.63991 0.954310 0.867140 4.8027 75.04 -0.2663 -0.0502 0.2161 1248.1040 0.094323 -361.429889 -361.421840 -361.420896 -361.463051 28.005 -1380.175925 -1386.680056 -1393.791615 -1293.976896 13653 gdb_13654 CC1CC1C#CC=O 5.41077 0.878170 0.805070 4.6247 80.24 -0.2582 -0.0545 0.2037 1393.0940 0.128625 -346.576163 -346.567482 -346.566538 -346.610358 29.973 -1620.225728 -1628.999559 -1637.890106 -1514.926580 13654 gdb_13655 CC1NC1C#CC=O 5.58743 0.870940 0.801910 4.3327 76.06 -0.2628 -0.0615 0.2014 1380.7358 0.117172 -362.614015 -362.605452 -362.604508 -362.648260 29.125 -1495.374027 -1503.332724 -1511.630275 -1396.483629 13655 gdb_13656 CC1OC1C#CC=O 5.69697 0.873030 0.806990 3.0806 71.72 -0.2721 -0.0712 0.2009 1357.0610 0.104279 -382.495320 -382.486848 -382.485904 -382.529524 28.405 -1433.162785 -1440.290032 -1447.994588 -1340.984223 13656 gdb_13657 CN1CC1C#CC=O 5.95848 0.884070 0.814860 3.5347 77.38 -0.2473 -0.0644 0.1829 1353.6007 0.116812 -362.604547 -362.596052 -362.595108 -362.638519 28.948 -1489.432772 -1497.434139 -1505.731691 -1390.371064 13657 gdb_13658 OC1CC1C#CC=O 5.79706 0.880350 0.811870 3.9822 73.37 -0.2576 -0.0571 0.2005 1341.7176 0.104992 -382.497097 -382.488726 -382.487782 -382.531026 28.679 -1434.277869 -1441.468494 -1449.173050 -1341.926741 13658 gdb_13659 CC1CC1CCC#C 5.07876 0.875130 0.801550 0.9170 81.63 -0.2541 0.0590 0.3132 1455.0912 0.175273 -311.828766 -311.819472 -311.818528 -311.863133 34.049 -1914.726997 -1926.671003 -1937.933535 -1783.049881 13659 gdb_13660 CC1CC1CCC#N 5.12967 0.874330 0.802640 4.2986 76.56 -0.2821 0.0386 0.3206 1423.3073 0.165149 -327.937877 -327.928981 -327.928036 -327.972019 31.889 -1834.590960 -1845.895535 -1856.564443 -1709.150028 13660 gdb_13661 CC1CC1NCC#N 4.94840 0.956440 0.866380 4.3485 73.37 -0.2343 0.0244 0.2587 1325.6978 0.153479 -343.969785 -343.960992 -343.960048 -344.003897 31.382 -1706.009346 -1716.489374 -1726.565913 -1586.926963 13661 gdb_13662 CC1CC1OCC#C 3.96692 1.226280 1.120910 0.8988 73.48 -0.2465 0.0326 0.2791 1131.4956 0.151247 -347.740750 -347.731861 -347.730917 -347.774687 32.329 -1723.162932 -1733.583346 -1743.659886 -1604.330925 13662 gdb_13663 CC1CC1OCC#N 3.95643 1.249180 1.145060 3.1681 68.73 -0.2660 0.0114 0.2775 1093.8218 0.140951 -363.847715 -363.839187 -363.838242 -363.881454 30.295 -1641.680261 -1651.438026 -1660.920942 -1529.101381 13663 gdb_13664 CC1CN1CCC#C 5.27081 0.918030 0.835800 1.4412 78.51 -0.2281 0.0578 0.2859 1388.1860 0.163412 -327.863488 -327.854374 -327.853430 -327.897631 33.096 -1787.911193 -1799.078971 -1809.748506 -1662.470889 13664 gdb_13665 CC1CN1CCC#N 5.35890 0.914200 0.834310 4.2449 73.52 -0.2423 0.0369 0.2792 1360.2664 0.153195 -343.972321 -343.963579 -343.962635 -344.006301 30.988 -1707.600709 -1718.112739 -1728.189279 -1588.435495 13665 gdb_13666 CC1NC1CCC#N 5.36626 0.884180 0.818090 5.1444 73.38 -0.2600 0.0398 0.2998 1387.4329 0.153901 -343.981892 -343.973134 -343.972190 -344.016049 31.003 -1713.606597 -1724.108588 -1734.185127 -1594.552452 13666 gdb_13667 CC1OC1CCC#C 5.49803 0.889280 0.824930 1.7989 74.63 -0.2597 0.0561 0.3159 1393.3020 0.151094 -347.756394 -347.747291 -347.746346 -347.790884 32.464 -1732.979683 -1743.265810 -1753.341722 -1614.494688 13667 gdb_13668 CC1OC1CCC#N 5.50706 0.894500 0.832470 4.1986 69.58 -0.2770 0.0354 0.3124 1354.5906 0.140966 -363.864925 -363.856240 -363.855296 -363.899102 30.302 -1652.479691 -1662.138937 -1671.622480 -1540.175660 13668 gdb_13669 CN1CC1CCC#C 5.05892 0.947130 0.873670 0.8122 78.16 -0.2265 0.0542 0.2807 1340.4785 0.163530 -327.859673 -327.850626 -327.849682 -327.893731 33.010 -1785.517246 -1796.727067 -1807.396602 -1660.023604 13669 gdb_13670 CN1CC1CCC#N 5.08036 0.949270 0.874120 3.2299 73.11 -0.2382 0.0334 0.2715 1309.2903 0.153335 -343.968181 -343.959511 -343.958567 -344.002075 30.888 -1705.002821 -1715.560033 -1725.636572 -1585.783641 13670 gdb_13671 OC1CC1CCC#C 5.22646 0.896300 0.821780 2.0559 74.38 -0.2534 0.0600 0.3133 1380.3940 0.151762 -347.751218 -347.742279 -347.741335 -347.785189 32.733 -1729.731696 -1740.120735 -1750.197275 -1610.921025 13671 gdb_13672 OC1CC1CCC#N 5.27060 0.897100 0.824200 5.3688 69.33 -0.2688 0.0398 0.3086 1347.2822 0.141628 -363.860407 -363.851868 -363.850923 -363.894165 30.562 -1649.644605 -1659.395467 -1668.878383 -1537.077648 13672 gdb_13673 OC1CC1NCC#N 5.05256 0.997050 0.903080 5.5503 66.20 -0.2327 0.0269 0.2596 1240.6295 0.130056 -379.893369 -379.884999 -379.884055 -379.926916 29.929 -1521.724385 -1530.692116 -1539.582664 -1415.402398 13673 gdb_13674 OC1CC1OCC#C 3.96885 1.267430 1.162040 2.4505 65.90 -0.2382 0.0214 0.2596 1060.4756 0.127632 -383.661557 -383.653001 -383.652057 -383.695376 31.040 -1537.135379 -1545.987021 -1554.877568 -1431.344264 13674 gdb_13675 OC1CC1OCC#N 4.00032 1.284790 1.178030 3.4792 61.24 -0.2510 -0.0002 0.2508 1027.7776 0.117219 -399.767244 -399.759001 -399.758057 -399.800781 29.108 -1454.850751 -1463.009623 -1471.307175 -1355.260053 13675 gdb_13676 CC1CC1CCC=O 5.43014 0.806150 0.753980 2.9280 76.91 -0.2463 -0.0185 0.2278 1517.1925 0.175122 -349.006213 -348.996896 -348.995952 -349.041367 32.831 -1889.400734 -1901.329680 -1912.592211 -1757.961443 13676 gdb_13677 CC1CC1CNC=O 5.11300 0.922540 0.843830 3.8420 74.11 -0.2450 0.0353 0.2803 1376.9535 0.165269 -365.078913 -365.069912 -365.068967 -365.113746 31.895 -1786.416467 -1797.654525 -1808.323433 -1661.153120 13677 gdb_13678 CC1CC1COC=O 5.12547 0.946140 0.911250 4.4017 69.65 -0.2734 0.0112 0.2845 1301.7209 0.152424 -384.950015 -384.941232 -384.940288 -384.984503 30.764 -1717.802750 -1728.289053 -1738.365592 -1599.060477 13678 gdb_13679 CC1CC1OCC=O 4.78336 0.984420 0.888330 2.7489 69.26 -0.2526 -0.0285 0.2241 1301.1347 0.150663 -384.921426 -384.912392 -384.911447 -384.956231 31.394 -1699.862895 -1710.191693 -1720.267605 -1581.319542 13679 gdb_13680 CC1CN1CCC=O 5.28518 0.855990 0.804650 2.8375 73.75 -0.2333 -0.0213 0.2119 1432.7941 0.163236 -365.040203 -365.031060 -365.030116 -365.075166 31.909 -1762.125593 -1773.274546 -1783.944081 -1636.943823 13680 gdb_13681 CC1NC1CNC=O 5.65513 0.922010 0.871030 3.6580 70.76 -0.2448 0.0355 0.2803 1335.8489 0.154155 -381.123602 -381.114802 -381.113858 -381.158302 30.887 -1665.855045 -1676.330053 -1686.406592 -1546.885614 13681 gdb_13682 CC1NC1COC=O 5.06151 1.002210 0.961960 4.9185 66.23 -0.2628 0.0136 0.2765 1234.7978 0.141374 -400.994159 -400.985605 -400.984660 -401.028162 29.850 -1596.899336 -1606.640158 -1616.123074 -1484.230095 13682 gdb_13683 CC1OC1CCC=O 5.93100 0.820630 0.776870 3.0771 69.99 -0.2509 -0.0219 0.2290 1450.4899 0.151079 -384.933736 -384.924656 -384.923711 -384.968810 31.208 -1707.587531 -1717.887464 -1727.963376 -1589.212978 13683 gdb_13684 CC1OC1CNC=O 5.86747 0.923190 0.873530 2.7984 67.13 -0.2532 0.0291 0.2823 1316.6834 0.141167 -401.006450 -400.997713 -400.996768 -401.041141 30.237 -1604.612049 -1614.238037 -1623.720953 -1492.374534 13684 gdb_13685 CC1OC1COC=N 5.17215 1.028520 0.973890 4.2645 67.32 -0.2579 0.0249 0.2827 1227.2244 0.140557 -400.972445 -400.963738 -400.962794 -401.006685 30.228 -1583.273605 -1592.918419 -1602.401962 -1470.753084 13685 gdb_13686 CC1OC1COC=O 5.16714 1.017970 0.976060 5.3147 62.61 -0.2727 0.0070 0.2798 1206.5027 0.128289 -420.875574 -420.867037 -420.866093 -420.909711 29.234 -1534.757120 -1543.620057 -1552.510604 -1428.909529 13686 gdb_13687 CN1CC1CCC=O 4.68134 0.933960 0.840570 2.2843 73.36 -0.2303 -0.0233 0.2070 1361.7382 0.163448 -365.036974 -365.027947 -365.027003 -365.071655 31.771 -1760.099367 -1771.321110 -1781.990646 -1634.740639 13687 gdb_13688 CN1CC1CNC=O 3.65008 1.384630 1.145700 2.9906 69.41 -0.2279 0.0276 0.2555 1066.1467 0.153471 -381.109629 -381.100860 -381.099915 -381.143979 30.900 -1657.086862 -1667.581322 -1677.657234 -1537.897802 13688 gdb_13689 CN1CC1COC=O 4.40342 1.134440 0.978980 4.2957 66.55 -0.2420 0.0051 0.2471 1175.6044 0.140524 -400.979841 -400.971228 -400.970284 -401.014398 29.740 -1587.914662 -1597.618461 -1607.102005 -1475.593061 13689 gdb_13690 OC1CC1CCC=O 5.04994 0.843630 0.798930 3.4714 69.51 -0.2445 -0.0170 0.2275 1416.7939 0.151684 -384.928799 -384.919869 -384.918924 -384.963471 31.486 -1704.489519 -1714.883578 -1724.959490 -1585.862708 13690 gdb_13691 OC1CC1CNC=O 5.29980 0.942480 0.875850 5.0915 66.79 -0.2449 0.0370 0.2819 1295.7000 0.141661 -401.001307 -400.992637 -400.991693 -401.036131 30.590 -1601.384770 -1611.052801 -1620.536345 -1489.230714 13691 gdb_13692 OC1CC1COC=N 6.15125 0.882230 0.826370 3.3116 67.95 -0.2540 0.0273 0.2813 1363.4885 0.140902 -400.968902 -400.960057 -400.959113 -401.004085 30.559 -1581.050341 -1590.608558 -1600.092102 -1469.121561 13692 gdb_13693 OC1CC1COC=O 6.50532 0.885850 0.837040 4.5635 63.20 -0.2720 0.0131 0.2851 1318.6085 0.128950 -420.872854 -420.864397 -420.863453 -420.907180 29.398 -1533.050295 -1541.963433 -1550.853981 -1427.321304 13693 gdb_13694 OC1CC1OCC=O 5.13262 1.005220 0.913140 2.5600 62.00 -0.2411 -0.0353 0.2058 1232.3498 0.127097 -420.841227 -420.832556 -420.831612 -420.875732 30.052 -1513.204068 -1521.982919 -1530.873466 -1407.587401 13694 gdb_13695 CN=COC1CC1C 5.57026 0.928110 0.864070 2.7105 77.03 -0.2449 0.0255 0.2704 1398.3112 0.163342 -365.043783 -365.034569 -365.033624 -365.078348 32.462 -1764.372075 -1775.476475 -1786.145383 -1638.940556 13695 gdb_13696 CN=COC1CC1O 5.01656 1.050630 0.943420 2.2755 69.33 -0.2390 0.0174 0.2565 1254.2167 0.139668 -400.963397 -400.954540 -400.953596 -400.997811 31.190 -1577.595904 -1587.146591 -1596.630135 -1465.184569 13696 gdb_13697 CC1CC1C#CCO 4.30751 0.929630 0.818620 1.9380 78.66 -0.2378 0.0328 0.2706 1413.2700 0.152374 -347.760782 -347.751514 -347.750570 -347.795947 32.588 -1735.733192 -1745.915781 -1755.992320 -1617.671766 13697 gdb_13698 CC1NC1C#CCO 4.40780 0.924880 0.811900 2.8857 75.07 -0.2435 0.0231 0.2666 1401.4677 0.140911 -363.799885 -363.790738 -363.789793 -363.835206 31.733 -1611.666505 -1621.035842 -1630.518758 -1500.080345 13698 gdb_13699 CC1OC1C#CCO 4.44388 0.934370 0.817470 2.4065 71.03 -0.2551 0.0104 0.2656 1373.5861 0.128091 -383.682684 -383.673655 -383.672711 -383.717822 30.973 -1550.392761 -1558.947592 -1567.838139 -1445.429331 13699 gdb_13700 CCC#CC1CC1C 4.97296 0.853060 0.775950 0.1559 86.38 -0.2241 0.0539 0.2781 1548.1709 0.175821 -311.842462 -311.832947 -311.832002 -311.877843 33.913 -1923.321360 -1935.126687 -1946.388591 -1792.280538 13700 gdb_13701 CCC#CC1CC1O 5.07141 0.891240 0.810850 1.7128 78.98 -0.2374 0.0413 0.2787 1449.4790 0.152014 -347.764908 -347.755656 -347.754712 -347.799734 32.728 -1738.322294 -1748.514923 -1758.591462 -1620.048143 13701 gdb_13702 CCC#CC1CN1C 5.37483 0.860790 0.788630 1.5323 83.09 -0.2185 0.0398 0.2582 1503.8739 0.163973 -327.872951 -327.863581 -327.862637 -327.908244 32.921 -1793.849311 -1804.856446 -1815.525982 -1669.130642 13702 gdb_13703 CCC#CC1NC1C 5.21346 0.842880 0.768520 1.2815 82.93 -0.2312 0.0458 0.2770 1541.0924 0.164387 -327.882316 -327.872924 -327.871980 -327.917683 33.062 -1799.725932 -1810.719263 -1821.388798 -1675.053699 13703 gdb_13704 CCC#CC1OC1C 5.38640 0.842730 0.771050 2.0379 78.96 -0.2431 0.0309 0.2740 1519.1730 0.151512 -347.765723 -347.756424 -347.755480 -347.800943 32.347 -1738.833714 -1748.996850 -1759.073389 -1620.806801 13704 gdb_13705 CN1CC1C#CCO 4.81548 0.909420 0.823260 1.1138 75.57 -0.2284 0.0198 0.2482 1389.7180 0.140560 -363.790600 -363.781507 -363.780563 -363.825674 31.569 -1605.840084 -1615.243307 -1624.726850 -1494.098929 13705 gdb_13706 OCC#CC1CC1O 4.66062 0.904650 0.853890 2.3058 71.40 -0.2446 0.0210 0.2656 1354.9669 0.128479 -383.682503 -383.673457 -383.672513 -383.717613 31.425 -1550.279182 -1558.823345 -1567.713892 -1445.298182 13706 gdb_13707 COC=NC1CC1C 5.65201 0.875190 0.809440 2.7508 79.94 -0.2254 0.0226 0.2480 1465.2774 0.163410 -365.044874 -365.035534 -365.034590 -365.079718 32.565 -1765.056688 -1776.082021 -1786.751556 -1639.800244 13707 gdb_13708 COC=NC1CC1O 5.97439 0.895370 0.826400 4.5117 72.38 -0.2278 0.0078 0.2356 1389.1868 0.140055 -400.968211 -400.959329 -400.958384 -401.002779 31.024 -1580.616732 -1590.151732 -1599.634648 -1468.302034 13708 gdb_13709 CC1CC1CCCO 5.46427 0.747260 0.702370 1.3684 79.26 -0.2608 0.0809 0.3417 1654.3821 0.199160 -350.191740 -350.181877 -350.180933 -350.227086 35.322 -2005.477976 -2018.841408 -2031.289931 -1860.788206 13709 gdb_13710 CC1CC1OCCO 3.58873 1.207610 1.066530 1.9646 72.00 -0.2473 0.0776 0.3248 1188.5079 0.175682 -386.113469 -386.104276 -386.103332 -386.147899 33.278 -1820.028986 -1832.035116 -1843.297647 -1687.879356 13710 gdb_13711 CC1CN1CCCO 5.72866 0.781580 0.731120 2.2903 76.25 -0.2212 0.0802 0.3014 1580.6480 0.187260 -366.225767 -366.216053 -366.215109 -366.260994 34.400 -1878.226053 -1890.793804 -1902.649331 -1739.838984 13711 gdb_13712 CC1OC1CCCO 5.80781 0.759550 0.723130 2.8540 72.45 -0.2579 0.0785 0.3364 1588.7178 0.175072 -386.119560 -386.109929 -386.108985 -386.154798 33.734 -1823.851143 -1835.582424 -1846.844956 -1692.208540 13712 gdb_13713 CCCCC1CC1C 5.30739 0.749690 0.705030 0.1092 86.57 -0.2609 0.0920 0.3528 1725.4016 0.222597 -314.271811 -314.261755 -314.260811 -314.307236 36.586 -2192.056482 -2207.076537 -2220.711053 -2034.301347 13713 gdb_13714 CCCCC1CC1O 5.38696 0.765960 0.721510 1.2954 79.32 -0.2515 0.0823 0.3337 1643.0621 0.198980 -350.194524 -350.184774 -350.183829 -350.229787 35.313 -2007.224961 -2020.659301 -2033.107197 -1862.483108 13714 gdb_13715 CCCCC1CN1C 4.61265 0.849850 0.780080 1.2762 83.06 -0.2197 0.0839 0.3036 1564.0563 0.210933 -330.303164 -330.293379 -330.292435 -330.338153 35.532 -2063.126600 -2077.427530 -2090.469050 -1911.475245 13715 gdb_13716 CCCCC1OC1C 5.59553 0.763240 0.727770 1.7228 79.75 -0.2563 0.0926 0.3490 1656.1647 0.198528 -350.199923 -350.190089 -350.189144 -350.235336 34.991 -2010.612882 -2023.994511 -2036.442408 -1865.965155 13716 gdb_13717 CCCCN1CC1C 5.56657 0.783460 0.733020 1.1511 83.56 -0.2193 0.0906 0.3099 1651.5880 0.210699 -330.306366 -330.296452 -330.295508 -330.341754 35.660 -2065.135884 -2079.355866 -2092.397385 -1913.734905 13717 gdb_13718 CCCOC1CC1C 5.06888 0.867250 0.805140 0.8631 79.93 -0.2397 0.0931 0.3328 1527.9080 0.198452 -350.191045 -350.181244 -350.180300 -350.226299 35.041 -2005.041857 -2018.444194 -2030.892718 -1860.294356 13718 gdb_13719 CCCOC1CC1O 4.81629 0.951590 0.869940 1.7726 72.31 -0.2273 0.0752 0.3024 1390.3122 0.175154 -386.111635 -386.102346 -386.101402 -386.146251 33.533 -1818.878135 -1830.824023 -1842.086555 -1686.845221 13719 gdb_13720 CCOCC1CC1C 5.55629 0.821650 0.768810 0.9138 80.38 -0.2464 0.0905 0.3368 1577.7465 0.198685 -350.189228 -350.179429 -350.178485 -350.224528 34.886 -2003.901673 -2017.305266 -2029.753789 -1859.183038 13720 gdb_13721 CCOCC1CC1O 5.59039 0.844750 0.792640 1.0515 73.02 -0.2429 0.0798 0.3227 1491.5474 0.175065 -386.112068 -386.102552 -386.101608 -386.147336 33.624 -1819.149846 -1830.953290 -1842.215822 -1687.526068 13721 gdb_13722 CCOCC1CN1C 4.58050 0.979990 0.882250 2.0406 76.84 -0.2235 0.0818 0.3053 1388.0492 0.186928 -366.221243 -366.211665 -366.210721 -366.256288 33.835 -1875.387203 -1888.040294 -1899.895822 -1736.885926 13722 gdb_13723 CCOCC1NC1C 5.96666 0.812960 0.762570 1.3311 77.10 -0.2442 0.0804 0.3246 1569.2658 0.187291 -366.232454 -366.222755 -366.221811 -366.267714 34.092 -1882.422206 -1894.999369 -1906.854896 -1744.055844 13723 gdb_13724 CCOCC1OC1C 6.16885 0.816050 0.768310 2.4266 73.42 -0.2526 0.0865 0.3391 1544.5653 0.174344 -386.115427 -386.105795 -386.104851 -386.150751 33.397 -1821.257649 -1832.988302 -1844.250834 -1689.669011 13724 gdb_13725 CN1CC1CCCO 4.73931 0.848270 0.779250 2.5075 75.84 -0.2209 0.0780 0.2989 1496.0404 0.187449 -366.222988 -366.213391 -366.212447 -366.257898 34.287 -1876.482206 -1889.123375 -1900.978902 -1737.896216 13725 gdb_13726 COCCC1CC1C 5.50244 0.788300 0.739670 0.9562 80.00 -0.2492 0.0916 0.3407 1614.2538 0.198787 -350.184973 -350.175127 -350.174183 -350.220366 34.822 -2001.231623 -2014.605722 -2027.054245 -1856.571345 13726 gdb_13727 COCCC1CC1O 5.61108 0.805730 0.757290 2.1434 72.76 -0.2473 0.0809 0.3282 1533.9294 0.175201 -386.107379 -386.097865 -386.096921 -386.142449 33.535 -1816.207456 -1828.012156 -1839.274687 -1684.459432 13727 gdb_13728 COCCC1CN1C 4.86687 0.890570 0.814750 0.6292 76.58 -0.2233 0.0851 0.3084 1464.3723 0.187117 -366.216095 -366.206530 -366.205586 -366.250992 33.777 -1872.156786 -1884.818035 -1896.673563 -1733.562638 13728 gdb_13729 COCCC1OC1C 5.81811 0.802880 0.764070 1.0329 73.13 -0.2530 0.0934 0.3465 1546.1085 0.174747 -386.112629 -386.103031 -386.102087 -386.147921 33.211 -1819.501879 -1831.253867 -1842.516399 -1687.893161 13729 gdb_13730 COCCN1CC1C 5.80345 0.822700 0.767490 0.7669 76.88 -0.2238 0.0932 0.3170 1546.6172 0.186999 -366.218734 -366.209078 -366.208134 -366.253859 33.869 -1873.812783 -1886.416928 -1898.272456 -1735.361707 13730 gdb_13731 OCCCC1CC1O 5.54121 0.764040 0.719280 1.0657 72.02 -0.2525 0.0794 0.3320 1571.8231 0.175586 -386.114539 -386.105002 -386.104058 -386.149623 34.037 -1820.700421 -1832.490687 -1843.753219 -1688.961181 13731 gdb_13732 OCCOC1CC1O 3.06035 1.687570 1.394490 2.2584 64.24 -0.2458 0.0676 0.3134 954.1948 0.153062 -422.035359 -422.027019 -422.026075 -422.068212 31.085 -1634.681025 -1645.444687 -1655.521227 -1514.656751 13732 gdb_13733 CC(=O)C1CC1C#C 3.07255 1.644840 1.344450 2.8199 72.14 -0.2423 -0.0173 0.2250 973.9101 0.127806 -346.580553 -346.572026 -346.571082 -346.613889 30.842 -1622.980492 -1631.850960 -1640.741507 -1517.142314 13733 gdb_13734 CC(=O)C1CC1C#N 3.17824 1.645580 1.346030 5.8626 66.78 -0.2616 -0.0340 0.2276 950.3089 0.117562 -362.687093 -362.678941 -362.677997 -362.720276 28.702 -1541.231130 -1549.447733 -1557.745284 -1441.674317 13734 gdb_13735 CC(=O)C1NC1C#C 3.08715 1.593330 1.338590 2.6505 68.37 -0.2422 -0.0220 0.2202 955.7565 0.116372 -362.616621 -362.608273 -362.607329 -362.649810 30.006 -1497.009316 -1505.102927 -1513.400478 -1397.456268 13735 gdb_13736 CC(=O)C1NC1C#N 3.15547 1.612460 1.341870 4.0977 62.99 -0.2589 -0.0390 0.2198 928.9370 0.106024 -378.721084 -378.713078 -378.712134 -378.754199 27.952 -1413.956617 -1421.375656 -1429.080211 -1320.734508 13736 gdb_13737 CC(=O)C1OC1C#C 3.23041 1.627690 1.347420 3.5258 64.72 -0.2517 -0.0334 0.2183 944.1850 0.103240 -382.493140 -382.484774 -382.483830 -382.526580 29.278 -1431.794815 -1438.988579 -1446.693134 -1339.136836 13737 gdb_13738 CC(=O)C1OC1C#N 3.36447 1.633740 1.343140 5.7175 59.64 -0.2704 -0.0530 0.2174 921.2406 0.092825 -398.595638 -398.587614 -398.586670 -398.628955 27.288 -1347.509062 -1354.028253 -1361.139812 -1261.151273 13738 gdb_13739 CC(=O)N1CC1C#C 3.34773 1.685220 1.313560 3.2656 68.77 -0.2481 0.0051 0.2532 949.3908 0.116026 -362.626015 -362.617512 -362.616568 -362.659520 29.915 -1502.904135 -1510.900482 -1519.198034 -1403.549380 13739 gdb_13740 CC(=O)N1CC1C#N 3.43749 1.698030 1.319720 5.4619 63.67 -0.2669 -0.0131 0.2538 923.7769 0.105740 -378.730228 -378.722118 -378.721174 -378.763403 27.839 -1419.694559 -1427.048337 -1434.752893 -1326.510100 13740 gdb_13741 NC(=O)C1CC1C#C 3.10591 1.670440 1.368020 3.5329 68.33 -0.2440 0.0166 0.2606 938.1586 0.117768 -362.650747 -362.642539 -362.641595 -362.683548 30.340 -1518.423688 -1526.605150 -1534.902702 -1418.627167 13741 gdb_13742 NC(=O)C1CC1C#N 3.21787 1.675110 1.369930 6.3442 63.18 -0.2639 0.0002 0.2641 913.4036 0.107458 -378.757932 -378.750055 -378.749111 -378.790634 28.256 -1437.079069 -1444.579056 -1452.283612 -1343.597798 13742 gdb_13743 NC(=O)C1NC1C#C 3.09916 1.667840 1.401950 3.0916 64.09 -0.2418 0.0096 0.2514 911.1242 0.106391 -378.691052 -378.683022 -378.682078 -378.723640 29.411 -1395.111267 -1402.515245 -1410.219801 -1301.558460 13743 gdb_13744 NC(=O)C1NC1C#N 3.16416 1.675330 1.412780 4.3797 59.05 -0.2581 -0.0106 0.2474 885.7633 0.096046 -394.795677 -394.788016 -394.787072 -394.828065 27.355 -1312.160225 -1318.906574 -1326.018133 -1224.859290 13744 gdb_13745 NC(=O)C1OC1C#C 3.17484 1.679630 1.418860 2.6132 60.16 -0.2526 -0.0055 0.2471 889.5665 0.093495 -398.571040 -398.563075 -398.562131 -398.603580 28.717 -1332.073595 -1338.629809 -1345.741369 -1245.228232 13745 gdb_13746 NC(=O)C1OC1C#N 3.22459 1.696410 1.433770 2.5541 55.25 -0.2692 -0.0280 0.2412 863.0789 0.083096 -414.673301 -414.665700 -414.664756 -414.705630 26.700 -1247.639122 -1253.534569 -1260.053132 -1167.038728 13746 gdb_13747 NC(=O)N1CC1C#C 3.36767 1.763310 1.348820 3.5054 64.78 -0.2498 0.0261 0.2760 905.3434 0.106117 -378.691230 -378.683265 -378.682320 -378.723705 29.188 -1395.222963 -1402.667730 -1410.371658 -1301.599248 13747 gdb_13748 NC(=O)N1CC1C#N 3.49838 1.770980 1.347330 6.2141 59.73 -0.2687 0.0080 0.2767 881.2772 0.095740 -394.795906 -394.788275 -394.787331 -394.828235 27.186 -1312.303924 -1319.069099 -1326.180658 -1224.965966 13748 gdb_13749 CC(=O)C1CC1C=O 3.42990 1.353320 1.204550 4.1936 67.29 -0.2421 -0.0382 0.2039 1049.0353 0.128087 -383.761636 -383.753166 -383.752222 -383.795390 29.659 -1599.935852 -1608.841460 -1617.732007 -1494.103949 13749 gdb_13750 CC(=O)C1CN1C=O 4.29655 1.456890 1.223000 5.2641 64.37 -0.2514 -0.0408 0.2105 984.3818 0.116629 -399.809925 -399.801687 -399.800743 -399.843294 28.442 -1481.633463 -1489.795472 -1498.093024 -1381.937343 13750 gdb_13751 CC(=O)C1NC1C=O 3.66144 1.403130 1.183420 5.0902 63.87 -0.2451 -0.0455 0.1996 1026.1487 0.116363 -399.794802 -399.786390 -399.785446 -399.829552 28.882 -1472.143644 -1480.196467 -1488.494019 -1373.314114 13751 gdb_13752 CC(=O)C1OC1C=O 3.51052 1.390880 1.235240 3.9434 59.82 -0.2588 -0.0595 0.1993 1003.1093 0.103423 -419.673865 -419.665569 -419.664625 -419.707641 28.206 -1408.525527 -1415.762588 -1423.467143 -1315.822367 13752 gdb_13753 CC(=O)N1CC1C=O 3.15382 1.876450 1.549330 3.7111 63.32 -0.2493 -0.0470 0.2024 867.1254 0.116329 -399.807095 -399.798753 -399.797809 -399.840496 28.551 -1479.857612 -1487.954361 -1496.251912 -1380.181573 13753 gdb_13754 NC(=O)C1CC1C=O 3.48552 1.380390 1.227180 4.8959 63.59 -0.2390 -0.0206 0.2185 1007.2966 0.117978 -399.833177 -399.824948 -399.824004 -399.866359 29.257 -1496.224302 -1504.391959 -1512.689511 -1396.410838 13754 gdb_13755 NC(=O)C1CN1C=O 4.25498 1.501320 1.260780 6.4559 60.67 -0.2486 -0.0060 0.2426 937.4140 0.106440 -415.881542 -415.873487 -415.872543 -415.914515 28.092 -1377.969603 -1385.357267 -1393.061822 -1284.402364 13755 gdb_13756 NC(=O)C1NC1C=O 3.70261 1.439370 1.203180 6.1594 60.20 -0.2408 -0.0264 0.2144 983.3820 0.106206 -415.866212 -415.858000 -415.857056 -415.900071 28.530 -1368.349890 -1375.639035 -1383.343590 -1275.338624 13756 gdb_13757 NC(=O)C1OC1C=O 3.72975 1.428530 1.228100 5.2615 56.45 -0.2526 -0.0425 0.2101 964.7016 0.093291 -435.745820 -435.737690 -435.736746 -435.779580 27.817 -1305.073765 -1311.525813 -1318.637372 -1218.737940 13757 gdb_13758 NC(=O)N1CC1C=O 3.22512 1.925910 1.560240 3.8539 59.37 -0.2485 -0.0398 0.2087 834.7364 0.106228 -415.871967 -415.864029 -415.863085 -415.904706 28.002 -1371.961205 -1379.422287 -1387.126842 -1278.247128 13758 gdb_13759 [O-]C(=O)C1CN1C=[NH2+] 3.81259 2.088150 1.542870 2.7387 57.04 -0.2624 -0.0006 0.2618 795.2477 0.109069 -415.868830 -415.862249 -415.861305 -415.899466 25.226 -1369.992709 -1378.305321 -1386.009876 -1274.958981 13759 gdb_13760 CC(C)C1CC1C#C 2.97660 1.484090 1.173040 0.7433 81.45 -0.2404 0.0503 0.2907 1110.2566 0.174880 -311.834000 -311.824778 -311.823834 -311.867522 34.669 -1918.011379 -1930.000566 -1941.263097 -1785.804018 13760 gdb_13761 CC(C)C1CC1C#N 3.01296 1.497510 1.183850 4.0911 76.04 -0.2850 0.0312 0.3162 1081.5661 0.164736 -327.942557 -327.933707 -327.932763 -327.975959 32.466 -1837.527702 -1848.861142 -1859.530678 -1711.622414 13761 gdb_13762 CC(C)C1NC1C#C 3.06767 1.459920 1.171640 1.5334 78.03 -0.2447 0.0369 0.2816 1098.5798 0.163564 -327.873307 -327.864226 -327.863282 -327.906870 33.725 -1794.072704 -1805.261189 -1815.930725 -1668.268445 13762 gdb_13763 CC(C)C1NC1C#N 3.10458 1.468790 1.181210 4.6169 72.72 -0.2751 0.0158 0.2909 1071.2352 0.153285 -343.980048 -343.971324 -343.970380 -344.013451 31.634 -1712.449471 -1722.972797 -1733.049336 -1592.922184 13763 gdb_13764 CC(C)C1OC1C#C 3.12651 1.444520 1.189110 1.7222 74.14 -0.2597 0.0204 0.2802 1081.1694 0.150697 -347.755660 -347.746628 -347.745684 -347.789323 32.999 -1732.519091 -1742.849772 -1752.926311 -1613.515147 13764 gdb_13765 CC(C)C1OC1C#N 3.15447 1.459890 1.200470 3.6578 68.96 -0.2952 -0.0029 0.2923 1052.4555 0.140367 -363.860270 -363.851586 -363.850642 -363.893768 30.953 -1649.558636 -1659.218510 -1668.702053 -1536.828527 13765 gdb_13766 CC(C)N1CC1C#C 3.25648 1.492110 1.265860 0.8618 78.49 -0.2238 0.0338 0.2576 1050.8899 0.163104 -327.862200 -327.853253 -327.852308 -327.895484 33.695 -1787.102961 -1798.375533 -1809.044441 -1661.123627 13766 gdb_13767 CC(C)N1CC1C#N 3.35245 1.506190 1.265470 3.0188 73.12 -0.2489 0.0126 0.2614 1023.9306 0.152832 -343.969135 -343.960531 -343.959586 -344.002308 31.603 -1705.601465 -1716.200092 -1726.276004 -1585.929851 13767 gdb_13768 CC(O)C1CC1C#C 3.07502 1.484240 1.180100 2.1261 74.51 -0.2401 0.0498 0.2900 1070.8313 0.151211 -347.757045 -347.747998 -347.747053 -347.790613 33.532 -1733.388191 -1743.709459 -1753.785371 -1614.324633 13768 gdb_13769 CC(O)C1CC1C#N 3.12610 1.500980 1.190430 5.5117 69.20 -0.2748 0.0308 0.3056 1041.5894 0.141100 -363.864994 -363.856352 -363.855408 -363.898340 31.309 -1652.522989 -1662.209218 -1671.692761 -1539.697498 13769 gdb_13770 CC(O)C1NC1C#C 3.16230 1.445300 1.181290 2.4756 71.12 -0.2457 0.0362 0.2820 1060.8034 0.139975 -363.795860 -363.787009 -363.786065 -363.829276 32.559 -1609.140781 -1618.695861 -1628.179405 -1496.359216 13770 gdb_13771 CC(O)C1NC1C#N 3.22060 1.465880 1.200610 4.2782 65.84 -0.2735 0.0162 0.2897 1027.2831 0.129628 -379.903143 -379.894605 -379.893661 -379.936515 30.500 -1527.857658 -1536.719968 -1545.610515 -1421.425857 13771 gdb_13772 CC(O)C1OC1C#C 3.67392 1.423050 1.185140 1.0040 66.91 -0.2639 0.0139 0.2778 1020.2427 0.127395 -383.676403 -383.667723 -383.666778 -383.710153 31.610 -1546.451377 -1555.225208 -1564.115128 -1440.616964 13772 gdb_13773 CC(O)C1OC1C#N 3.72627 1.457880 1.194410 2.4605 61.73 -0.2859 -0.0097 0.2763 987.1119 0.117079 -399.780591 -399.772271 -399.771327 -399.814074 29.551 -1463.226114 -1471.336668 -1479.634219 -1363.601530 13773 gdb_13774 CN(C)C1CC1C#N 3.49945 1.468810 1.220700 4.5207 73.84 -0.2152 0.0292 0.2443 1039.9296 0.153390 -343.963754 -343.955155 -343.954210 -343.996985 31.378 -1702.224839 -1712.826604 -1722.902516 -1582.589621 13774 gdb_13775 CC(C)C1CC1C=O 3.33287 1.292990 1.037230 3.2868 76.83 -0.2444 -0.0165 0.2278 1183.6717 0.175114 -349.012949 -349.003801 -349.002857 -349.046894 33.391 -1893.627634 -1905.662629 -1916.925161 -1761.429686 13775 gdb_13776 CC(C)C1CN1C=O 3.04834 1.472630 1.351810 3.7956 72.90 -0.2470 0.0089 0.2560 1029.3977 0.164138 -365.061100 -365.052200 -365.051255 -365.094649 32.100 -1775.238649 -1786.540086 -1797.208994 -1649.169581 13776 gdb_13777 CC(C)C1NC1C=O 3.35735 1.305910 1.051510 3.1313 73.07 -0.2479 -0.0266 0.2213 1160.0386 0.163658 -365.053346 -365.044308 -365.043363 -365.087311 32.604 -1770.372944 -1781.587785 -1792.256693 -1644.564920 13777 gdb_13778 CC(C)C1OC1C=O 3.05585 1.477050 1.302810 2.9943 69.25 -0.2594 -0.0430 0.2164 1036.9494 0.150788 -384.932415 -384.923443 -384.922499 -384.966242 31.749 -1706.758592 -1717.126295 -1727.202835 -1587.601535 13778 gdb_13779 CC(C)N1CC1C=O 3.55904 1.348810 1.083850 2.8986 74.45 -0.2387 -0.0293 0.2094 1126.8824 0.163027 -365.046267 -365.037299 -365.036355 -365.079835 32.584 -1765.930808 -1777.189574 -1787.859110 -1639.873662 13779 gdb_13780 CC(O)C1CC1C=O 2.74347 1.537980 1.297880 2.8005 69.49 -0.2416 -0.0179 0.2237 1026.4470 0.151615 -384.937187 -384.928192 -384.927247 -384.971203 32.172 -1709.753065 -1720.106335 -1730.182248 -1590.714607 13780 gdb_13781 CC(O)C1CN1C=O 3.25290 1.563050 1.386780 4.9309 66.36 -0.2417 0.0193 0.2610 965.6047 0.140288 -400.988625 -400.979924 -400.978980 -401.021923 30.950 -1593.426701 -1603.075279 -1612.558823 -1480.315066 13781 gdb_13782 CC(O)C1NC1C=O 3.52127 1.369510 1.071530 4.3993 66.16 -0.2463 -0.0216 0.2247 1096.9136 0.140094 -400.976247 -400.967420 -400.966476 -401.010332 31.416 -1585.659395 -1595.228907 -1604.712450 -1473.041609 13782 gdb_13783 CC(O)C1OC1C=O 2.90433 1.634370 1.320460 2.9383 61.78 -0.2535 -0.0298 0.2237 972.0301 0.127420 -420.856306 -420.847743 -420.846799 -420.890008 30.385 -1522.666276 -1531.512898 -1540.403446 -1416.545719 13783 gdb_13784 CC(=O)C1CC1CO 3.98398 1.200610 1.089060 2.0082 69.56 -0.2427 -0.0140 0.2287 1144.5061 0.151793 -384.944305 -384.935171 -384.934227 -384.978603 32.216 -1714.219674 -1724.485721 -1734.562260 -1595.358174 13784 gdb_13785 CC(=O)C1NC1CO 4.14082 1.210140 1.101380 4.0182 65.90 -0.2464 -0.0236 0.2228 1119.5237 0.140739 -400.982607 -400.973757 -400.972813 -401.016824 31.126 -1589.650352 -1599.205431 -1608.688975 -1477.115398 13785 gdb_13786 CC(=O)C1OC1CO 3.65374 1.226690 1.200340 1.3557 61.59 -0.2543 -0.0312 0.2230 1065.1649 0.127506 -420.863385 -420.854539 -420.853595 -420.897782 30.557 -1527.108412 -1535.777449 -1544.667997 -1421.423974 13786 gdb_13787 CC(=O)N1CC1CO 3.70748 1.390010 1.080320 4.0789 66.57 -0.2537 0.0013 0.2549 1094.8886 0.140338 -400.997838 -400.988882 -400.987938 -401.032209 31.039 -1599.207942 -1608.696505 -1618.180049 -1486.769624 13787 gdb_13788 CCC1CC1C(C)=O 3.83296 1.202460 1.097040 2.5445 76.89 -0.2398 -0.0098 0.2300 1196.7228 0.175288 -349.025291 -349.016008 -349.015064 -349.059572 33.432 -1901.372350 -1913.322632 -1924.585163 -1769.385245 13788 gdb_13789 CCC1CC1C(N)=O 3.87597 1.225830 1.114940 3.3160 73.11 -0.2437 0.0293 0.2730 1152.9753 0.165071 -365.096042 -365.086954 -365.086010 -365.129966 33.068 -1797.165068 -1808.348534 -1819.018069 -1671.331316 13789 gdb_13790 CCC1CN1C(C)=O 3.15763 1.609640 1.183120 3.1893 73.29 -0.2410 0.0134 0.2544 1070.7403 0.163773 -365.074879 -365.065753 -365.064809 -365.108889 32.438 -1783.885095 -1795.044715 -1805.714251 -1658.105309 13790 gdb_13791 CCC1CN1C(N)=O 3.18841 1.674660 1.217610 3.2353 69.28 -0.2431 0.0425 0.2856 1022.2296 0.153877 -381.140463 -381.131876 -381.130932 -381.173544 31.673 -1676.435474 -1687.044141 -1697.120681 -1556.450106 13791 gdb_13792 CCC1NC1C(C)=O 4.01291 1.203700 1.094130 3.7450 73.56 -0.2387 -0.0160 0.2226 1180.4813 0.163748 -365.061584 -365.052402 -365.051458 -365.095965 32.632 -1775.542363 -1786.666843 -1797.336378 -1649.995382 13792 gdb_13793 CCC1NC1C(N)=O 4.12181 1.225310 1.100630 4.5759 69.87 -0.2410 0.0226 0.2636 1140.4135 0.153357 -381.132398 -381.123262 -381.122318 -381.166755 32.386 -1671.374614 -1681.638779 -1691.715318 -1552.189947 13793 gdb_13794 CCC1OC1C(C)=O 3.59153 1.226840 1.192070 1.9369 68.84 -0.2470 -0.0245 0.2225 1120.2217 0.150736 -384.943875 -384.934699 -384.933754 -384.978491 32.027 -1713.949845 -1724.189537 -1734.265449 -1595.287893 13794 gdb_13795 CCC1OC1C(N)=O 3.80727 1.258240 1.203290 2.5919 64.98 -0.2478 0.0156 0.2634 1080.5228 0.141152 -401.019950 -401.011279 -401.010335 -401.053486 31.238 -1613.083421 -1622.750824 -1632.234368 -1500.121133 13795 gdb_13796 CCN1CC1C(C)=O 4.07422 1.241680 1.131420 1.6316 74.38 -0.2264 -0.0236 0.2028 1150.0325 0.163367 -365.055954 -365.046851 -365.045907 -365.090018 32.538 -1772.009487 -1783.183540 -1793.853076 -1646.263586 13796 gdb_13797 CCN1CC1C(N)=O 4.06305 1.270790 1.160270 2.7006 70.40 -0.2236 0.0154 0.2390 1103.0123 0.153126 -381.127610 -381.118638 -381.117693 -381.161443 32.208 -1668.370101 -1678.737177 -1688.813089 -1548.856619 13797 gdb_13798 C[NH2+]C1CC1C([O-])=O 3.14451 1.623630 1.291120 6.2858 65.34 -0.2475 0.0255 0.2729 983.8007 0.142913 -401.017157 -401.009238 -401.008293 -401.049647 29.165 -1611.330788 -1621.470078 -1630.952994 -1497.712126 13798 gdb_13799 COC1CC1C(C)=O 3.57766 1.361080 1.254590 2.8099 69.81 -0.2397 -0.0071 0.2326 1072.2205 0.150964 -384.935122 -384.926015 -384.925071 -384.969537 31.835 -1708.457258 -1718.740248 -1728.816788 -1589.669177 13799 gdb_13800 COC1CC1C(N)=O 2.80905 1.798790 1.349610 2.6733 65.08 -0.2400 0.0262 0.2662 961.0081 0.141032 -401.003497 -400.994714 -400.993770 -401.037245 31.433 -1602.759015 -1612.356138 -1621.839681 -1489.929759 13800 gdb_13801 NC(=O)C1CC1CO 4.03456 1.226000 1.106040 3.1521 65.84 -0.2441 0.0267 0.2708 1100.4676 0.141296 -401.015625 -401.006422 -401.005478 -401.050371 31.994 -1610.369444 -1619.703013 -1629.186556 -1498.166442 13801 gdb_13802 NC(=O)C1NC1CO 4.27652 1.232970 1.104040 5.0934 62.25 -0.2466 0.0150 0.2616 1080.4218 0.130348 -417.053808 -417.045004 -417.044060 -417.088001 30.884 -1485.725449 -1494.420214 -1503.310761 -1379.552809 13802 gdb_13803 NC(=O)C1OC1CO 3.88234 1.251890 1.205130 2.3543 57.68 -0.2548 0.0091 0.2639 1029.3301 0.117894 -436.939111 -436.930747 -436.929802 -436.972449 29.833 -1426.022988 -1434.105304 -1442.402228 -1326.051391 13803 gdb_13804 NC(=O)N1CC1CO 3.17394 1.844770 1.283510 4.8609 62.07 -0.2481 0.0270 0.2751 934.3344 0.131365 -417.068563 -417.060695 -417.059751 -417.100714 29.410 -1494.984344 -1504.266457 -1513.157005 -1387.530331 13804 gdb_13805 [NH3+]CC1CC1C([O-])=O 4.05851 1.369800 1.154000 11.5420 69.72 -0.1901 -0.0018 0.1883 1038.7932 0.140204 -400.937890 -400.929814 -400.928870 -400.970612 29.710 -1561.590032 -1571.630803 -1581.114347 -1448.116952 13805 gdb_13806 [NH3+]CC1NC1C([O-])=O 3.39683 1.655930 1.307640 6.8094 61.71 -0.2391 0.0218 0.2610 942.7793 0.132310 -417.063064 -417.055503 -417.054559 -417.095162 28.039 -1491.533672 -1501.008431 -1509.898978 -1384.046401 13806 gdb_13807 [NH3+]CC1OC1C([O-])=O 3.44135 1.681890 1.338100 6.4911 57.92 -0.2519 0.0065 0.2584 916.6682 0.119275 -436.943078 -436.935548 -436.934604 -436.975218 27.403 -1428.512316 -1437.117974 -1445.415526 -1327.788964 13807 gdb_13808 CC(C)C1CC1CO 3.61609 1.119400 0.964160 1.3413 78.92 -0.2576 0.0784 0.3360 1296.6564 0.198626 -350.192352 -350.182496 -350.181552 -350.227081 36.006 -2005.862011 -2019.229836 -2031.678359 -1860.785068 13808 gdb_13809 CC(C)C1NC1CO 3.68509 1.130680 0.999490 2.1737 75.01 -0.2466 0.0723 0.3189 1259.1067 0.188005 -366.239280 -366.229763 -366.228819 -366.273878 34.722 -1886.705582 -1899.396952 -1911.252479 -1747.923809 13809 gdb_13810 CC(C)C1OC1CO 3.79584 1.122960 1.004360 2.0700 71.42 -0.2614 0.0750 0.3364 1245.3896 0.174905 -386.121737 -386.112180 -386.111236 -386.156661 34.184 -1825.217231 -1836.994947 -1848.257478 -1693.377590 13810 gdb_13811 CC(C)N1CC1CO 2.89305 1.452150 1.302940 1.5182 75.55 -0.2189 0.0687 0.2876 1087.5176 0.187130 -366.229780 -366.220310 -366.219366 -366.263703 34.931 -1880.744247 -1893.465109 -1905.320637 -1741.538905 13811 gdb_13812 CC(O)C1CC1CO 2.81481 1.627160 1.140290 3.1931 71.28 -0.2451 0.0619 0.3070 1088.5731 0.176658 -386.126363 -386.117502 -386.116558 -386.159383 33.629 -1828.120087 -1840.334550 -1851.597081 -1695.085669 13812 gdb_13813 CC(O)C1NC1CO 3.83352 1.144870 1.000350 3.2717 67.99 -0.2482 0.0675 0.3157 1211.3104 0.164468 -402.162946 -402.153635 -402.152691 -402.197499 33.587 -1702.472078 -1713.514981 -1724.184516 -1576.777005 13813 gdb_13814 CC(O)C1OC1CO 3.94608 1.116510 1.003860 2.2582 64.44 -0.2623 0.0638 0.3261 1204.1839 0.151281 -422.044768 -422.035432 -422.034488 -422.079642 33.052 -1640.585257 -1650.723920 -1660.800460 -1521.829179 13814 gdb_13815 CCC1CC1C(C)C 3.53909 1.113020 0.961540 0.0868 85.99 -0.2628 0.0876 0.3504 1358.9361 0.222088 -314.273002 -314.262945 -314.262001 -314.307817 37.279 -2192.803845 -2207.823273 -2221.457789 -2034.665930 13815 gdb_13816 CCC1CC1C(C)O 3.96756 1.136270 1.026830 1.4136 78.86 -0.2574 0.0764 0.3338 1268.5457 0.198991 -350.197849 -350.188200 -350.187255 -350.232347 35.803 -2009.311428 -2022.809147 -2035.257043 -1864.089531 13816 gdb_13817 CCC1NC1C(C)O 4.23829 1.167820 1.059910 2.7236 75.46 -0.2477 0.0673 0.3150 1221.5718 0.188187 -366.246244 -366.237004 -366.236060 -366.280194 34.343 -1891.075555 -1903.940745 -1915.796272 -1751.887156 13817 gdb_13818 CCC1OC1C(C)C 3.72330 1.116170 0.998290 1.7018 78.94 -0.2558 0.0878 0.3436 1308.9192 0.198037 -350.201297 -350.191409 -350.190464 -350.236365 35.691 -2011.475079 -2024.822823 -2037.270719 -1866.610862 13818 gdb_13819 CCC1OC1C(C)O 3.47856 1.266350 1.152150 1.7910 71.38 -0.2603 0.0806 0.3409 1160.3145 0.175343 -386.127469 -386.118245 -386.117301 -386.161502 33.802 -1828.814112 -1840.800789 -1852.063321 -1696.415361 13819 gdb_13820 CCN1CC1C(C)O 4.07649 1.176520 1.073910 1.6020 75.92 -0.2171 0.0717 0.2888 1215.0337 0.187196 -366.231761 -366.222300 -366.221356 -366.265880 34.876 -1881.987342 -1894.713852 -1906.569380 -1742.904992 13820 gdb_13821 COC1CC1C(C)C 2.91263 1.428820 1.103540 1.0270 79.18 -0.2355 0.0792 0.3147 1184.3050 0.198100 -350.185769 -350.175999 -350.175055 -350.220221 35.643 -2001.731120 -2015.152910 -2027.601433 -1856.480356 13821 gdb_13822 COC1CC1C(C)O 3.54112 1.243330 1.072290 1.9378 72.22 -0.2459 0.0786 0.3246 1185.4473 0.174627 -386.112185 -386.102627 -386.101683 -386.146727 34.410 -1819.223265 -1831.000353 -1842.262885 -1687.143915 13822 gdb_13823 CC(=O)C1=CCCC1 4.25610 1.438260 1.109320 3.0101 75.74 -0.2382 -0.0437 0.1945 1077.5634 0.153739 -347.847185 -347.839074 -347.838130 -347.880168 29.513 -1789.951852 -1800.860469 -1810.937008 -1670.521202 13823 gdb_13824 CC(=O)C1=CCOC1 4.49485 1.451260 1.120000 1.2322 68.90 -0.2440 -0.0559 0.1880 1028.5757 0.129430 -383.762243 -383.754268 -383.753324 -383.795311 27.939 -1600.316750 -1609.532975 -1618.423522 -1494.054376 13824 gdb_13825 CC(=O)C1=CNCC1 4.40386 1.458720 1.123180 4.3721 74.93 -0.1996 -0.0225 0.1771 1044.1559 0.142902 -363.898487 -363.890498 -363.889554 -363.931095 29.007 -1673.540148 -1683.636140 -1693.119683 -1560.251555 13825 gdb_13826 CC(=O)C1=NCCN1 4.48970 1.555840 1.186300 1.7610 67.54 -0.2257 -0.0555 0.1702 994.9407 0.131167 -379.958248 -379.950345 -379.949401 -379.991105 27.993 -1562.436542 -1571.697319 -1580.587867 -1455.681573 13826 gdb_13827 CC(=O)C1=NCCO1 4.55143 1.573370 1.195210 2.9018 63.70 -0.2578 -0.0603 0.1975 976.8798 0.118507 -399.832273 -399.824396 -399.823452 -399.865597 26.907 -1495.657034 -1504.045574 -1512.343126 -1395.932676 13827 gdb_13828 C1CC=C(C1)C(=O)N 4.44177 1.450780 1.122240 3.5931 71.86 -0.2405 -0.0211 0.2194 1042.9953 0.143551 -363.918415 -363.910488 -363.909543 -363.950980 29.183 -1686.045147 -1696.180045 -1705.662961 -1572.729572 13828 gdb_13829 C1C=C(CO1)C(=O)N 4.71222 1.461550 1.132020 2.1627 65.01 -0.2425 -0.0335 0.2090 995.0555 0.119126 -399.833185 -399.825363 -399.824418 -399.865979 27.651 -1496.229322 -1504.652375 -1512.949299 -1396.172384 13829 gdb_13830 C1CNC=C1C(=O)N 4.60448 1.467290 1.135030 4.0785 70.47 -0.1977 -0.0045 0.1933 1011.1558 0.132784 -379.967039 -379.959375 -379.958431 -379.999110 28.501 -1567.952973 -1577.363726 -1586.254273 -1460.704783 13830 gdb_13831 NC(=O)C1=NCCN1 4.66463 1.584360 1.205690 1.7017 63.41 -0.2228 -0.0271 0.1957 956.0499 0.121334 -396.033152 -396.025665 -396.024721 -396.065095 27.382 -1460.835304 -1469.467946 -1477.765497 -1359.884167 13831 gdb_13832 C1COC(=N1)C(=O)N 4.74374 1.597960 1.213470 3.3574 59.62 -0.2554 -0.0345 0.2209 939.5537 0.108503 -415.905956 -415.898390 -415.897446 -415.938663 26.403 -1393.289608 -1400.984124 -1408.688679 -1299.555451 13832 gdb_13833 [O-]C(=O)C1=CC[NH2+]C1 4.57533 1.477010 1.146230 14.9096 65.88 -0.1717 -0.0249 0.1468 987.4650 0.120888 -399.769262 -399.761879 -399.760935 -399.801808 26.268 -1456.117064 -1464.815594 -1473.113146 -1355.904504 13833 gdb_13834 CC(=O)C1CC=CC1 4.17456 1.466040 1.237660 2.5354 72.91 -0.2380 -0.0083 0.2297 1017.8303 0.153514 -347.840553 -347.832414 -347.831470 -347.874169 29.402 -1785.790213 -1796.681259 -1806.757798 -1666.756775 13834 gdb_13835 CC(=O)C1CN=CO1 4.29911 1.606940 1.395750 3.2120 61.49 -0.2464 -0.0241 0.2223 904.1636 0.118503 -399.827702 -399.820024 -399.819080 -399.860720 26.612 -1492.788690 -1501.302105 -1509.599656 -1392.872315 13835 gdb_13836 CC(=O)N1CC=CC1 4.36004 1.622780 1.209180 3.7598 70.47 -0.2298 0.0102 0.2401 979.2246 0.142591 -363.906566 -363.898731 -363.897787 -363.939073 28.366 -1678.609793 -1688.802422 -1698.285965 -1565.257822 13836 gdb_13837 NC(=O)C1CC=CC1 4.45518 1.395890 1.303310 3.3735 69.54 -0.2357 0.0267 0.2625 984.5313 0.143330 -363.912469 -363.904431 -363.903486 -363.946277 29.053 -1682.313978 -1692.379223 -1701.862139 -1569.778397 13837 gdb_13838 NC(=O)C1CN=CO1 4.15560 1.743640 1.378520 3.2118 57.35 -0.2480 0.0115 0.2595 861.8555 0.108679 -415.904932 -415.897665 -415.896721 -415.937285 26.041 -1392.647039 -1400.529179 -1408.233735 -1298.690744 13838 gdb_13839 C1C=CCN1C(=O)N 4.52961 1.640260 1.228670 3.7411 66.67 -0.2276 0.0122 0.2398 945.0151 0.132388 -379.968868 -379.961403 -379.960458 -380.000877 27.713 -1569.100687 -1578.636314 -1587.526234 -1461.813591 13839 gdb_13840 [O-]C(=O)C1C[NH+]=CN1 4.02813 1.794580 1.398230 5.4169 58.15 -0.2366 0.0022 0.2388 851.0953 0.109569 -415.906785 -415.899921 -415.898977 -415.938379 24.985 -1393.809813 -1401.944840 -1409.649395 -1299.377239 13840 gdb_13841 CC(=O)C1CCC=C1 3.83476 1.588260 1.345850 2.3524 73.40 -0.2276 -0.0131 0.2145 976.8319 0.153524 -347.840594 -347.832406 -347.831461 -347.874440 29.431 -1785.815940 -1796.676239 -1806.752151 -1666.926830 13841 gdb_13842 CC(=O)C1COC=N1 4.16841 1.647550 1.314600 1.5896 61.75 -0.2434 -0.0222 0.2213 916.7889 0.118761 -399.831966 -399.824324 -399.823380 -399.865189 26.531 -1495.464389 -1504.000394 -1512.297945 -1395.676652 13842 gdb_13843 CC(=O)C1OCC=C1 4.15037 1.605440 1.396820 3.1216 66.84 -0.2251 -0.0197 0.2054 928.3355 0.129144 -383.756071 -383.748168 -383.747224 -383.789123 27.976 -1596.443764 -1605.705170 -1614.595717 -1490.171350 13843 gdb_13844 CC(=O)N1CCC=C1 4.40060 1.588160 1.192820 3.1524 73.74 -0.2054 0.0027 0.2080 996.8173 0.142866 -363.911004 -363.903061 -363.902116 -363.943829 28.559 -1681.394678 -1691.519535 -1701.002451 -1568.242255 13844 gdb_13845 NC(=O)C1CCC=C1 4.33054 1.458200 1.269940 3.3345 70.13 -0.2329 0.0148 0.2477 988.1781 0.143225 -363.912468 -363.904394 -363.903450 -363.945796 29.141 -1682.313351 -1692.356005 -1701.839549 -1569.476565 13845 gdb_13846 NC(=O)C1COC=N1 4.20772 1.715800 1.334310 2.0915 57.99 -0.2427 0.0083 0.2510 875.2502 0.109159 -415.906819 -415.899686 -415.898742 -415.938911 25.707 -1393.831148 -1401.797375 -1409.501931 -1299.711074 13846 gdb_13847 NC(=O)C1OCC=C1 4.20484 1.672780 1.347530 3.1759 62.65 -0.2279 0.0056 0.2335 899.4856 0.119476 -399.835085 -399.827624 -399.826680 -399.867345 27.273 -1497.421589 -1506.071173 -1514.368725 -1397.029562 13847 gdb_13848 C1CN(C=C1)C(=O)N 4.59436 1.594930 1.208380 3.1634 69.43 -0.2024 0.0120 0.2145 964.4990 0.132584 -379.972048 -379.964451 -379.963507 -380.004355 27.945 -1571.096166 -1580.548961 -1589.439509 -1463.996067 13848 gdb_13849 C1CN(C=N1)C(=O)N 4.70495 1.601610 1.220350 1.9387 64.28 -0.2353 -0.0045 0.2308 939.5201 0.121400 -396.033202 -396.025776 -396.024831 -396.065426 26.707 -1460.866680 -1469.537599 -1477.834523 -1360.091872 13849 gdb_13850 [O-]C(=O)C1CNC=[NH+]1 4.02779 1.794820 1.398490 5.4163 58.15 -0.2366 0.0022 0.2388 851.0079 0.109570 -415.906784 -415.899920 -415.898976 -415.938378 24.986 -1393.809186 -1401.944212 -1409.648768 -1299.376611 13850 gdb_13851 [O-]C(=O)C1[NH2+]CC=C1 4.26168 1.626740 1.337110 5.3327 62.26 -0.2365 -0.0026 0.2339 904.2070 0.120892 -399.836649 -399.829745 -399.828801 -399.868313 25.569 -1498.403013 -1507.402120 -1515.699671 -1397.636991 13851 gdb_13852 CC(=O)C1CCCC1 3.86330 1.432370 1.196840 2.6245 74.88 -0.2392 -0.0057 0.2335 1075.3486 0.177536 -349.048021 -349.039474 -349.038530 -349.082681 30.904 -1915.635630 -1928.047758 -1939.310289 -1783.886350 13852 gdb_13853 CC(=O)C1CCCO1 3.92361 1.542560 1.332690 3.1321 67.76 -0.2308 -0.0100 0.2208 985.1733 0.153600 -384.966453 -384.958201 -384.957256 -385.000113 29.342 -1728.117743 -1738.937253 -1749.013165 -1608.855892 13853 gdb_13854 CC(=O)C1CCOC1 4.10016 1.426010 1.207790 1.9492 67.72 -0.2469 -0.0157 0.2312 1031.2574 0.153797 -384.965944 -384.957630 -384.956685 -385.000404 29.208 -1727.798341 -1738.578945 -1748.654857 -1609.038498 13854 gdb_13855 CC(=O)C1COCO1 3.96984 1.614890 1.266160 1.5721 60.22 -0.2431 -0.0228 0.2204 947.8676 0.129501 -420.889891 -420.881833 -420.880889 -420.924096 27.720 -1543.741166 -1552.904680 -1561.795227 -1437.936246 13855 gdb_13856 CC(=O)C1OCCO1 4.20429 1.456780 1.418260 3.7866 60.97 -0.2419 -0.0241 0.2178 940.0677 0.129402 -420.889548 -420.881423 -420.880478 -420.923426 27.878 -1543.525930 -1552.647401 -1561.537321 -1437.515815 13856 gdb_13857 CC(=O)N1CCCC1 4.06744 1.534170 1.167770 3.9419 72.60 -0.2290 0.0386 0.2676 1045.7971 0.166851 -365.115153 -365.106928 -365.105984 -365.148155 29.869 -1809.157393 -1820.882398 -1831.551934 -1682.745077 13857 gdb_13858 C1COC(O1)C(=N)N 3.71979 1.815970 1.426020 3.1613 60.96 -0.2351 0.0306 0.2657 883.6949 0.132477 -417.061634 -417.054093 -417.053149 -417.094236 27.614 -1490.636334 -1500.123643 -1509.014190 -1383.465327 13858 gdb_13859 C1CCC(C1)C(=O)N 4.22781 1.306550 1.226630 3.3708 71.54 -0.2416 0.0354 0.2770 1064.4610 0.167112 -365.120206 -365.111522 -365.110577 -365.155583 30.709 -1812.328196 -1823.765175 -1834.434083 -1687.406214 13859 gdb_13860 NC(=O)C1CCCO1 3.69084 1.691550 1.382390 3.0139 63.64 -0.2309 0.0341 0.2649 923.4780 0.143833 -401.045086 -401.037315 -401.036371 -401.077861 28.631 -1628.856487 -1639.088649 -1648.572192 -1515.416665 13860 gdb_13861 NC(=O)C1CCOC1 4.40447 1.353690 1.251100 3.3477 64.39 -0.2457 0.0258 0.2716 1004.0633 0.143632 -401.038459 -401.030239 -401.029295 -401.072767 28.872 -1624.697985 -1634.648395 -1644.131938 -1512.220134 13861 gdb_13862 NC(=O)C1COCO1 4.13691 1.640090 1.302620 2.7161 56.61 -0.2434 0.0257 0.2690 906.7968 0.119918 -436.965428 -436.957811 -436.956867 -436.998503 26.980 -1442.537142 -1451.088207 -1459.385759 -1342.400511 13862 gdb_13863 C1COC(O1)C(=O)N 4.10139 1.645720 1.430360 4.5044 57.22 -0.2363 0.0184 0.2546 883.6231 0.119724 -436.961771 -436.954213 -436.953269 -436.994799 27.017 -1440.242342 -1448.830430 -1457.127981 -1340.076217 13863 gdb_13864 C1CCN(C1)C(=O)N 4.19541 1.555650 1.188680 3.9087 68.77 -0.2270 0.0634 0.2904 1009.1781 0.156655 -381.177358 -381.169496 -381.168551 -381.209890 29.219 -1699.587419 -1710.651030 -1720.726942 -1579.257548 13864 gdb_13865 [O-]C(=O)C1CCC[NH2+]1 3.80154 1.638040 1.293010 5.3528 63.31 -0.2455 0.0201 0.2656 948.6757 0.145066 -401.044881 -401.037583 -401.036639 -401.077579 26.983 -1628.727847 -1639.256821 -1648.740364 -1515.239707 13865 gdb_13866 [O-]C(=O)C1CC[NH2+]C1 3.81574 1.629290 1.516870 5.9092 63.63 -0.2480 0.0290 0.2770 892.1983 0.145445 -401.042072 -401.034952 -401.034008 -401.073903 26.605 -1626.965175 -1637.605845 -1647.089388 -1512.932984 13866 gdb_13867 CC(C)C1=CCCC1 3.81595 1.255010 1.218340 0.1827 84.50 -0.2239 0.0359 0.2597 1159.2211 0.200811 -313.098227 -313.089337 -313.088393 -313.131826 33.301 -2083.473580 -2097.448205 -2109.896729 -1937.943575 13867 gdb_13868 CC(C)C1=CCOC1 3.99941 1.265010 1.233440 1.8727 77.57 -0.2241 0.0250 0.2491 1110.5297 0.176626 -349.014872 -349.006138 -349.005194 -349.048561 31.696 -1894.834334 -1907.129118 -1918.391649 -1762.475743 13868 gdb_13869 CC(C)C1=NCCO1 4.02615 1.496910 1.206880 1.2370 72.61 -0.2396 0.0312 0.2708 1058.4422 0.165842 -365.094397 -365.085822 -365.084878 -365.128125 30.556 -1796.132816 -1807.638193 -1818.307729 -1670.176072 13869 gdb_13870 CC(O)C1=CCCC1 3.96942 1.283190 1.221620 1.3313 77.49 -0.2275 0.0292 0.2567 1108.1541 0.177189 -349.022390 -349.013760 -349.012816 -349.055677 32.093 -1899.551947 -1911.911991 -1923.174523 -1766.941097 13870 gdb_13871 CC(O)C1=CCOC1 4.16218 1.389930 1.118930 2.2786 70.08 -0.2306 0.0102 0.2407 1074.1850 0.153159 -384.939961 -384.931561 -384.930617 -384.973259 30.410 -1711.493774 -1722.220413 -1732.296953 -1592.004766 13871 gdb_13872 CC(O)C1=NCCO1 4.18412 1.526810 1.215870 3.0884 65.54 -0.2545 0.0193 0.2738 1005.4352 0.142455 -401.020457 -401.012234 -401.011290 -401.053687 29.154 -1613.401568 -1623.350095 -1632.833639 -1500.247262 13872 gdb_13873 CC(C)C1CC=CC1 3.85039 1.416420 1.092710 0.1289 82.72 -0.2336 0.0312 0.2649 1146.3793 0.200899 -313.092900 -313.084337 -313.083392 -313.125681 32.996 -2080.130839 -2094.310660 -2106.758556 -1934.087532 13873 gdb_13874 CC(C)C1CN=CO1 3.96185 1.535640 1.188070 1.8600 71.23 -0.2450 0.0262 0.2712 1039.0115 0.165930 -365.088405 -365.080141 -365.079197 -365.121381 30.297 -1792.372782 -1804.073315 -1814.742850 -1665.944151 13874 gdb_13875 CC(O)C1CC=CC1 3.96799 1.426340 1.106340 1.3769 75.60 -0.2356 0.0298 0.2653 1096.2295 0.177253 -349.019552 -349.011155 -349.010211 -349.052378 31.868 -1897.771076 -1910.277331 -1921.539862 -1764.870945 13875 gdb_13876 CC(O)C1CN=CO1 4.09248 1.552450 1.444400 2.1131 63.85 -0.2515 0.0204 0.2719 926.6539 0.142753 -401.015090 -401.007261 -401.006317 -401.047496 28.765 -1610.033727 -1620.229493 -1629.713037 -1496.362354 13876 gdb_13877 CC(C)C1CCC=C1 3.84883 1.404670 1.089780 0.1214 83.76 -0.2335 0.0292 0.2626 1157.1645 0.200924 -313.092702 -313.084084 -313.083140 -313.125657 33.044 -2080.006592 -2094.151900 -2106.600424 -1934.072472 13877 gdb_13878 CC(C)C1COC=N1 3.99251 1.500490 1.162570 1.4206 71.72 -0.2462 0.0231 0.2693 1052.6736 0.165986 -365.086013 -365.077751 -365.076807 -365.118939 30.283 -1790.871780 -1802.573568 -1813.243104 -1664.411774 13878 gdb_13879 CC(C)C1OCC=C1 3.85574 1.530390 1.177970 1.4224 77.09 -0.2289 0.0170 0.2460 1069.7004 0.176577 -349.015487 -349.007007 -349.006063 -349.048565 31.593 -1895.220252 -1907.674423 -1918.936955 -1762.478253 13879 gdb_13880 CC(O)C1CCC=C1 3.88415 1.418530 1.308360 1.5297 76.44 -0.2430 0.0162 0.2592 1041.7139 0.177476 -349.020635 -349.012235 -349.011291 -349.053594 31.763 -1898.450668 -1910.955040 -1922.217572 -1765.633996 13880 gdb_13881 CC(O)C1COC=N1 4.11175 1.522500 1.431990 1.1070 64.29 -0.2524 0.0140 0.2665 933.3542 0.143011 -401.015096 -401.007291 -401.006347 -401.047504 28.637 -1610.037492 -1620.248318 -1629.731862 -1496.367374 13881 gdb_13882 CC(O)C1OCC=C1 3.99628 1.535770 1.188010 0.8953 69.75 -0.2285 0.0171 0.2457 1022.2810 0.152926 -384.941632 -384.933366 -384.932421 -384.974466 30.465 -1712.542342 -1723.353067 -1733.428979 -1592.762169 13882 gdb_13883 CC(C)C1CCCC1 3.64384 1.334260 1.047080 0.0620 84.76 -0.3003 0.0807 0.3810 1225.3602 0.224646 -314.299816 -314.290658 -314.289714 -314.334047 34.643 -2209.629871 -2225.213430 -2238.847946 -2051.125491 13883 gdb_13884 CC(C)C1CCCO1 3.69832 1.375420 1.296090 1.4708 77.86 -0.2375 0.0811 0.3186 1095.0834 0.200641 -350.224024 -350.215052 -350.214107 -350.258220 33.081 -2025.736476 -2039.659019 -2052.106915 -1880.325071 13884 gdb_13885 CC(C)C1CCOC1 3.81351 1.352880 1.062770 1.7146 77.70 -0.2381 0.0798 0.3180 1170.4540 0.200797 -350.219360 -350.210415 -350.209471 -350.253265 32.979 -2022.809774 -2036.749259 -2049.197783 -1877.215764 13885 gdb_13886 CC(C)C1COCO1 3.87068 1.384540 1.337160 1.2869 70.32 -0.2500 0.0796 0.3296 1038.9133 0.177048 -386.145510 -386.136862 -386.135917 -386.179272 31.266 -1840.135002 -1852.483124 -1863.745028 -1707.566196 13886 gdb_13887 CC(C)C1OCCO1 3.91371 1.504680 1.156720 1.0835 71.52 -0.2507 0.0907 0.3415 1082.4779 0.176710 -386.151852 -386.143089 -386.142144 -386.185919 31.466 -1844.114664 -1856.390623 -1867.652527 -1711.737248 13887 gdb_13888 CC(O)C1CCCC1 3.67025 1.373870 1.086210 1.4481 77.58 -0.2586 0.0741 0.3327 1155.8204 0.201179 -350.226462 -350.217633 -350.216689 -350.260529 33.399 -2027.266343 -2041.278619 -2053.727143 -1881.773989 13888 gdb_13889 CC(O)C1CCCO1 3.89940 1.410020 1.335090 1.8974 70.74 -0.2494 0.0781 0.3275 1035.4721 0.177753 -386.154154 -386.145733 -386.144789 -386.187354 31.374 -1845.559190 -1858.049756 -1869.312288 -1712.637723 13889 gdb_13890 CC(O)C1CCOC1 3.73697 1.442760 1.290040 2.8043 70.27 -0.2381 0.0625 0.3006 1034.8979 0.177752 -386.144756 -386.136214 -386.135270 -386.178300 31.568 -1839.661860 -1852.076498 -1863.339030 -1706.956257 13890 gdb_13891 CC(O)C1COCO1 4.10095 1.424270 1.364920 0.8072 63.37 -0.2552 0.0775 0.3327 982.7710 0.153957 -422.075045 -422.066871 -422.065927 -422.108049 29.692 -1659.584347 -1670.452176 -1680.528715 -1539.654827 13891 gdb_13892 CC(O)C1OCCO1 3.88076 1.530850 1.353320 2.6236 63.51 -0.2501 0.0780 0.3281 971.4122 0.153590 -422.076656 -422.068275 -422.067331 -422.110224 30.003 -1660.595264 -1671.333198 -1681.409738 -1541.019659 13892 gdb_13893 CC(C)C1C(C)C1C 2.54273 1.587090 1.186390 0.1405 85.27 -0.2569 0.0766 0.3335 1169.9625 0.221631 -314.271967 -314.261684 -314.260739 -314.306613 38.011 -2192.154373 -2207.031984 -2220.665872 -2033.910409 13893 gdb_13894 CC(C)C1C(C)C1O 2.65393 1.625710 1.229580 1.4250 78.25 -0.2445 0.0678 0.3122 1106.9106 0.198347 -350.196633 -350.186767 -350.185822 -350.230804 36.538 -2008.548377 -2021.909927 -2034.357823 -1863.121284 13894 gdb_13895 CC(C)C1C(C)N1C 2.67194 1.620140 1.219630 1.3329 82.01 -0.2103 0.0748 0.2851 1128.5780 0.209770 -330.304309 -330.294194 -330.293250 -330.338701 37.155 -2063.845098 -2077.938950 -2090.980470 -1911.819120 13895 gdb_13896 CC(C)C1C(O)C1O 2.81023 1.625840 1.262660 2.2642 70.66 -0.2341 0.0457 0.2798 1050.4324 0.174969 -386.120858 -386.111448 -386.110504 -386.154699 34.951 -1824.665650 -1836.535610 -1847.798142 -1692.146417 13896 gdb_13897 CC(O)C1C(C)C1C 2.59333 1.606290 1.206910 1.4519 78.27 -0.2519 0.0739 0.3258 1119.3417 0.198084 -350.197442 -350.187308 -350.186364 -350.232210 36.878 -2009.056032 -2022.249409 -2034.697932 -1864.003562 13897 gdb_13898 CC(O)C1C(C)C1O 2.78545 1.640770 1.279980 2.6040 71.09 -0.2460 0.0615 0.3075 1045.3975 0.175959 -386.125307 -386.116220 -386.115276 -386.158563 34.353 -1827.457438 -1839.530083 -1850.792615 -1694.571112 13898 gdb_13899 CC(O)C1C(C)N1C 2.73028 1.637340 1.240420 1.4865 75.13 -0.2153 0.0730 0.2883 1079.0571 0.186108 -366.229833 -366.219841 -366.218897 -366.264384 36.050 -1880.777505 -1893.170808 -1905.026335 -1741.966239 13899 gdb_13900 CC(O)C1C(O)C1O 2.87764 1.628360 1.272720 2.2220 63.99 -0.2330 0.0498 0.2829 1006.5760 0.151588 -422.042879 -422.033797 -422.032853 -422.076453 33.607 -1639.399893 -1649.697943 -1659.774483 -1519.828053 13900 gdb_13901 CC(=O)C1C(O)C1O 3.12635 1.668310 1.556180 3.4859 62.79 -0.2397 -0.0340 0.2057 905.6775 0.128204 -420.877410 -420.869137 -420.868192 -420.910118 30.519 -1535.909226 -1544.937826 -1553.827746 -1429.164925 13901 gdb_13902 CC1C(C)C1C(C)=O 2.87648 1.534670 1.426630 2.4926 76.75 -0.2366 -0.0091 0.2276 1039.7871 0.175112 -349.024894 -349.015548 -349.014604 -349.058674 34.046 -1901.123229 -1913.033978 -1924.296509 -1768.821742 13902 gdb_13903 CC1C(C)C1C(N)=O 2.89760 1.568380 1.461160 3.2120 73.03 -0.2414 0.0292 0.2706 998.7801 0.164704 -365.095597 -365.086322 -365.085378 -365.129241 33.785 -1796.885827 -1807.951948 -1818.621483 -1670.876372 13903 gdb_13904 CC1C(C)N1C(C)=O 2.68517 1.898020 1.364710 3.4743 73.04 -0.2366 0.0193 0.2559 987.8623 0.163098 -365.077193 -365.067794 -365.066850 -365.111296 33.280 -1785.337151 -1796.325461 -1806.994997 -1659.615723 13904 gdb_13905 CC1C(C)N1C(N)=O 2.73755 1.966350 1.426650 3.2025 68.92 -0.2377 0.0455 0.2832 940.2740 0.153160 -381.142914 -381.134030 -381.133086 -381.176109 32.525 -1677.973499 -1688.395796 -1698.472335 -1558.059666 13905 gdb_13906 CC1C([NH3+])C1C([O-])=O 2.92784 1.694720 1.516500 6.4059 64.83 -0.2458 0.0264 0.2721 922.7366 0.143082 -401.023853 -401.015831 -401.014887 -401.056145 29.932 -1615.532588 -1625.607245 -1635.090789 -1501.789679 13906 gdb_13907 CC1C(N1C)C(C)=O 3.25589 1.320020 1.195660 3.1503 73.98 -0.2281 -0.0108 0.2173 1121.1225 0.162470 -365.058258 -365.048725 -365.047781 -365.092908 33.546 -1773.455268 -1784.359492 -1795.029028 -1648.077087 13907 gdb_13908 CC1C(N1C)C(N)=O 3.38906 1.374270 1.186590 3.5572 69.84 -0.2296 0.0289 0.2585 1084.0917 0.152827 -381.132795 -381.123783 -381.122839 -381.166256 32.692 -1671.623735 -1681.965711 -1692.042250 -1551.876820 13908 gdb_13909 CC1C(O)C1C(C)=O 3.01496 1.606440 1.485410 3.3146 69.66 -0.2397 -0.0237 0.2161 970.6711 0.151815 -384.953698 -384.944961 -384.944016 -384.986879 31.992 -1720.113866 -1730.629034 -1740.704946 -1600.551438 13909 gdb_13910 CC1C(O)C1C(N)=O 3.03201 1.652660 1.520260 4.5513 65.78 -0.2336 0.0152 0.2488 928.9719 0.141508 -401.025329 -401.016714 -401.015769 -401.058286 31.642 -1616.458791 -1626.161336 -1635.644252 -1503.133176 13910 gdb_13911 NC(=O)C1C(O)C1O 3.27635 1.690630 1.540830 4.2133 58.52 -0.2414 0.0084 0.2498 874.0146 0.118410 -436.948764 -436.940891 -436.939947 -436.980985 29.535 -1432.080332 -1440.470755 -1448.768306 -1331.407808 13911 gdb_13912 NC1C([NH3+])C1C([O-])=O 3.05351 1.698950 1.549190 5.4323 61.41 -0.2367 0.0241 0.2608 889.9464 0.132279 -417.067858 -417.060034 -417.059090 -417.099912 29.339 -1494.541950 -1503.851674 -1512.742221 -1387.027068 13912 gdb_13913 [NH3+]C1C(O)C1C([O-])=O 3.14629 1.704750 1.567160 5.4403 57.74 -0.2493 0.0202 0.2694 868.1578 0.119039 -436.946682 -436.938829 -436.937885 -436.978982 28.829 -1430.773858 -1439.176831 -1447.474383 -1330.150908 13913 gdb_13914 N=C1OCC11CCC1 3.75145 1.736700 1.476460 2.4983 69.25 -0.2597 0.0234 0.2831 901.4763 0.143371 -363.850733 -363.843522 -363.842578 -363.882450 27.141 -1643.574083 -1654.158277 -1663.641821 -1529.726380 13914 gdb_13915 N=C1OCC11CCN1 3.61354 1.896160 1.549750 1.4128 65.56 -0.2359 0.0153 0.2512 854.0020 0.132283 -379.893313 -379.886255 -379.885311 -379.924787 26.393 -1521.689245 -1531.480268 -1540.370815 -1414.066431 13915 gdb_13916 N=C1OCC11CCO1 3.73736 1.870600 1.547230 2.8319 62.16 -0.2580 0.0048 0.2628 843.4323 0.119387 -399.771480 -399.764467 -399.763523 -399.803212 25.549 -1457.508879 -1466.439587 -1474.737139 -1356.785527 13916 gdb_13917 N=C1OCC11COC1 3.80986 1.770210 1.480560 2.4285 61.94 -0.2589 0.0113 0.2702 858.9225 0.119549 -399.766639 -399.759651 -399.758706 -399.798324 25.336 -1454.471108 -1463.417504 -1471.714428 -1353.718263 13917 gdb_13918 C1CC2(C1)CCC2=O 3.32087 1.906860 1.527760 2.5983 72.14 -0.2329 -0.0193 0.2136 897.6033 0.153781 -347.805329 -347.797695 -347.796751 -347.838268 28.501 -1763.686836 -1774.894774 -1784.971313 -1644.228575 13918 gdb_13919 O=C1CCC11CCO1 3.50163 1.880110 1.537750 3.2576 65.12 -0.2287 -0.0323 0.1964 866.3551 0.129851 -383.725911 -383.718520 -383.717576 -383.758264 26.896 -1577.518093 -1587.100783 -1595.991330 -1470.807050 13919 gdb_13920 C1CC2(C1=O)COC2 3.54725 1.797350 1.468860 3.1724 64.87 -0.2433 -0.0338 0.2095 882.1565 0.129835 -383.721169 -383.713676 -383.712732 -383.754727 26.714 -1574.542445 -1584.061129 -1592.951677 -1468.587551 13920 gdb_13921 C1CC2(C1)C(=O)CN2 3.38048 1.931380 1.549070 2.5089 68.76 -0.2367 -0.0230 0.2137 873.0318 0.142605 -363.845980 -363.838635 -363.837691 -363.877734 27.763 -1640.591533 -1651.091641 -1660.575184 -1526.767048 13921 gdb_13922 C1C(=O)C2(N1)COC2 3.61593 1.828070 1.496200 2.9963 61.56 -0.2480 -0.0366 0.2114 855.6030 0.118610 -399.760690 -399.753515 -399.752571 -399.792557 26.023 -1450.738057 -1459.567109 -1467.864660 -1350.099419 13922 gdb_13923 C1CC2(C1)C(=O)CO2 3.42364 1.935870 1.553570 1.1069 65.27 -0.2515 -0.0308 0.2207 857.8942 0.129942 -383.728097 -383.720878 -383.719934 -383.759837 26.827 -1578.889828 -1588.580449 -1597.470997 -1471.794122 13923 gdb_13924 C1C(=O)C2(O1)COC2 3.67548 1.836160 1.505150 1.8526 58.11 -0.2565 -0.0453 0.2112 838.7678 0.105936 -419.641382 -419.634338 -419.633394 -419.673191 25.097 -1388.142152 -1396.164854 -1403.869410 -1294.204682 13924 gdb_13925 C1CC2(C1)CNC2=O 3.41989 1.925470 1.546210 3.4403 68.84 -0.2417 0.0365 0.2782 870.5052 0.143320 -363.874680 -363.867211 -363.866267 -363.906673 27.698 -1658.601041 -1669.023338 -1678.506881 -1544.926530 13925 gdb_13926 O=C1NCC11CCO1 3.65180 1.886180 1.542900 3.7863 61.82 -0.2336 0.0153 0.2488 843.2900 0.119425 -399.795161 -399.787907 -399.786963 -399.827188 26.062 -1472.368920 -1481.148398 -1489.445950 -1371.830683 13926 gdb_13927 C1C2(COC2)C(=O)N1 3.70878 1.794840 1.482290 4.0841 61.61 -0.2498 0.0209 0.2706 856.6418 0.119519 -399.790369 -399.783098 -399.782154 -399.822482 25.872 -1469.361897 -1478.130707 -1486.428259 -1368.877626 13927 gdb_13928 C1CC2(C1)COC2=O 3.54617 1.890480 1.548100 4.0619 64.08 -0.2668 0.0095 0.2763 856.4944 0.131471 -383.755580 -383.748531 -383.747587 -383.787164 26.083 -1596.135657 -1605.932955 -1614.823503 -1488.942060 13928 gdb_13929 O=C1OCC11CCN1 3.65458 1.891060 1.553840 3.1401 60.67 -0.2395 -0.0022 0.2373 837.6909 0.120319 -399.796761 -399.789864 -399.788920 -399.828127 25.357 -1473.372934 -1482.376433 -1490.673985 -1372.419914 13929 gdb_13930 O=C1OCC11CCO1 3.78721 1.859740 1.548720 4.3430 57.17 -0.2570 -0.0123 0.2447 827.8589 0.107489 -419.674655 -419.667808 -419.666863 -419.706269 24.485 -1409.021259 -1417.167581 -1424.871509 -1314.961425 13930 gdb_13931 C1C2(CO1)COC2=O 3.84940 1.769580 1.486310 3.2823 57.02 -0.2666 -0.0071 0.2595 841.3535 0.107643 -419.670101 -419.663270 -419.662326 -419.701720 24.257 -1406.163583 -1414.319945 -1422.024500 -1312.106886 13931 gdb_13932 CC1CCC11CCC1 3.17628 1.723790 1.427040 0.1045 81.79 -0.2644 0.0865 0.3509 1006.6512 0.201057 -313.056163 -313.048012 -313.047067 -313.088395 31.968 -2057.078041 -2071.516396 -2083.964292 -1910.690231 13932 gdb_13933 CC1CCC11CCO1 3.16743 1.836650 1.475570 1.4912 74.58 -0.2348 0.0773 0.3121 952.4255 0.177166 -348.984747 -348.976729 -348.975785 -349.017260 30.395 -1875.930625 -1888.674706 -1899.937237 -1742.834084 13933 gdb_13934 CC1CCC11COC1 3.17936 1.766480 1.425370 1.9716 74.29 -0.2409 0.0691 0.3100 965.5160 0.177167 -348.974529 -348.966481 -348.965536 -349.007252 30.202 -1869.518738 -1882.243993 -1893.505897 -1736.553974 13934 gdb_13935 CC1COC11CCC1 3.19137 1.850490 1.482640 1.6463 74.40 -0.2361 0.0774 0.3135 947.7923 0.177119 -348.983979 -348.975975 -348.975031 -349.016823 30.352 -1875.448698 -1888.201564 -1899.464095 -1742.559863 13935 gdb_13936 CC1COC11COC1 3.37686 1.798060 1.458840 2.5675 67.10 -0.2476 0.0673 0.3149 919.8977 0.153336 -384.900518 -384.892706 -384.891762 -384.933256 28.562 -1686.742937 -1697.838551 -1707.915091 -1566.902523 13936 gdb_13937 CC1OCC11CCC1 3.47960 1.680650 1.423590 1.7974 74.40 -0.2397 0.0761 0.3158 971.9944 0.177152 -348.979557 -348.971555 -348.970611 -349.012091 30.267 -1872.673854 -1885.427974 -1896.690506 -1739.590490 13937 gdb_13938 CC1OCC11CCO1 3.47131 1.784260 1.473340 2.3469 67.35 -0.2452 0.0694 0.3147 918.0321 0.153247 -384.905903 -384.898104 -384.897160 -384.938378 28.709 -1690.122073 -1701.225845 -1711.302384 -1570.116624 13938 gdb_13939 CC1OCC11COC1 3.51293 1.709710 1.422190 0.3026 67.09 -0.2507 0.0585 0.3092 930.2746 0.153302 -384.897330 -384.889508 -384.888563 -384.930052 28.471 -1684.742438 -1695.831777 -1705.907689 -1564.891984 13939 gdb_13940 CN1CCC12COC2 3.37475 1.813640 1.480670 1.8993 71.46 -0.2139 0.0712 0.2850 925.1568 0.165453 -365.012173 -365.004290 -365.003346 -365.044536 29.320 -1744.536516 -1756.476130 -1767.145665 -1617.723222 13940 gdb_13941 OC1CCC11CCC1 3.24005 1.747330 1.452070 1.4057 74.46 -0.2476 0.0747 0.3223 957.1791 0.177704 -348.982972 -348.975099 -348.974154 -349.014994 30.704 -1874.816797 -1887.651866 -1898.913770 -1741.412149 13941 gdb_13942 OC1CCC11CCO1 3.24639 1.903510 1.520860 1.4875 67.61 -0.2364 0.0648 0.3012 895.4835 0.153614 -384.910305 -384.902491 -384.901547 -384.942655 29.245 -1692.884368 -1703.978727 -1714.055266 -1572.800480 13942 gdb_13943 OC1CCC11COC1 3.28331 1.818840 1.468640 3.1866 67.42 -0.2382 0.0654 0.3035 909.2894 0.153734 -384.900087 -384.892305 -384.891361 -384.932403 28.993 -1686.472481 -1697.586920 -1707.663460 -1566.367258 13943 gdb_13944 OC1CNC11COC1 3.55275 1.771950 1.475550 2.4912 63.68 -0.2360 0.0578 0.2938 889.0445 0.142577 -400.941503 -400.933965 -400.933021 -400.973614 28.120 -1563.857222 -1574.235593 -1583.719137 -1450.000734 13944 gdb_13945 OC1COC11CCC1 3.23579 1.927950 1.522450 2.2294 67.70 -0.2390 0.0619 0.3009 892.9797 0.153484 -384.907711 -384.899919 -384.898975 -384.940015 29.257 -1691.256609 -1702.364774 -1712.441313 -1571.143857 13945 gdb_13946 OC1COC11COC1 3.44906 1.855300 1.492130 3.5408 60.42 -0.2459 0.0548 0.3006 867.5243 0.129633 -420.823407 -420.815794 -420.814850 -420.855804 27.475 -1502.021858 -1511.464613 -1520.355161 -1395.082401 13946 gdb_13947 C#CCC12CC1CC2 4.82721 1.311600 1.217490 0.7125 77.30 -0.2487 0.0532 0.3019 1044.5758 0.153328 -310.607215 -310.599412 -310.598468 -310.639489 29.997 -1776.044370 -1787.146887 -1797.223427 -1656.424840 13947 gdb_13948 C#CCC12CC1CO2 5.07147 1.413640 1.270040 1.3040 69.50 -0.2354 0.0475 0.2828 969.5357 0.129171 -346.524383 -346.516864 -346.515920 -346.556349 28.482 -1587.733312 -1597.236308 -1606.126856 -1481.035447 13948 gdb_13949 C#CCC12CC1OC2 5.06084 1.304850 1.214420 1.4108 69.71 -0.2351 0.0449 0.2800 1007.4864 0.129180 -346.519704 -346.512142 -346.511198 -346.551912 28.451 -1584.797197 -1594.273211 -1603.163758 -1478.251189 13949 gdb_13950 C#CCC12CCC1N2 4.95434 1.334920 1.233690 1.6736 73.65 -0.2498 0.0522 0.3020 1017.7473 0.141961 -326.651537 -326.643880 -326.642936 -326.683714 29.137 -1655.252653 -1665.557606 -1675.041149 -1541.949628 13950 gdb_13951 C#CCC12CCC1O2 5.10889 1.342450 1.244180 2.0287 70.00 -0.2523 0.0471 0.2994 999.3936 0.128948 -346.531813 -346.524217 -346.523273 -346.563946 28.633 -1592.395704 -1601.850382 -1610.740929 -1485.802633 13951 gdb_13952 N#CCC12CC1CC2 4.88990 1.312150 1.217920 4.0854 72.33 -0.2693 0.0329 0.3021 1019.7551 0.143150 -326.716165 -326.708746 -326.707802 -326.748248 27.869 -1695.807304 -1706.261604 -1715.745148 -1582.445294 13952 gdb_13953 N#CCC12CC1CO2 5.11389 1.422250 1.277160 2.7071 64.69 -0.2510 0.0266 0.2776 942.4884 0.118914 -362.631887 -362.624728 -362.623783 -362.663752 26.387 -1506.588868 -1515.428587 -1523.725511 -1406.204998 13953 gdb_13954 N#CCC12CC1OC2 5.14914 1.301360 1.212430 3.0625 64.90 -0.2505 0.0238 0.2743 984.0957 0.118940 -362.627555 -362.620368 -362.619424 -362.659580 26.353 -1503.870499 -1512.692648 -1520.990200 -1403.587031 13954 gdb_13955 N#CCC12CCC1N2 5.02309 1.336110 1.235090 4.4210 68.72 -0.2690 0.0313 0.3003 992.8034 0.131755 -342.760174 -342.752894 -342.751950 -342.792196 27.020 -1574.819177 -1584.471520 -1593.362068 -1467.796262 13955 gdb_13956 N#CCC12CCC1O2 5.18832 1.342540 1.243730 4.8600 65.12 -0.2688 0.0253 0.2941 975.4175 0.118684 -362.639246 -362.632019 -362.631075 -362.671217 26.548 -1511.206707 -1520.003756 -1528.301307 -1410.889353 13956 gdb_13957 N#CCC12CN1CC2 5.09077 1.326260 1.230550 2.9805 68.34 -0.2506 0.0252 0.2757 993.9773 0.131523 -342.754213 -342.746941 -342.745997 -342.786283 26.975 -1571.078596 -1580.735959 -1589.626507 -1464.085801 13957 gdb_13958 N=COC12CC1CC2 5.63764 1.266730 1.167920 3.1905 70.99 -0.2559 0.0227 0.2786 1051.7684 0.142266 -363.826407 -363.818871 -363.817926 -363.858735 28.019 -1628.309299 -1638.689553 -1648.172469 -1514.845004 13958 gdb_13959 N=COC12CC1OC2 6.01566 1.257390 1.158650 2.7300 63.50 -0.2455 0.0127 0.2582 1015.4488 0.118001 -399.736396 -399.729102 -399.728157 -399.768535 26.544 -1435.493353 -1444.247732 -1452.544656 -1335.025398 13959 gdb_13960 O=CCC12CC1CC2 4.83885 1.240700 1.124950 2.7075 72.76 -0.2398 -0.0203 0.2195 1083.9426 0.153192 -347.785950 -347.778129 -347.777185 -347.818992 28.832 -1751.526339 -1762.616933 -1772.693472 -1632.132711 13960 gdb_13961 O=CCC12CC1CO2 5.27831 1.259390 1.158090 3.2087 65.47 -0.2387 -0.0233 0.2154 1032.9856 0.128927 -383.701786 -383.694148 -383.693204 -383.734821 27.437 -1562.379438 -1571.807134 -1580.697681 -1456.096356 13961 gdb_13962 O=CCC12CC1OC2 5.11971 1.226580 1.115120 2.1121 65.36 -0.2373 -0.0286 0.2087 1049.8965 0.129041 -383.698113 -383.690542 -383.689598 -383.731013 27.305 -1560.074598 -1569.544336 -1578.434884 -1453.706802 13962 gdb_13963 O=CCC12CCC1N2 5.07348 1.244960 1.135460 2.9027 69.09 -0.2418 -0.0218 0.2200 1061.0675 0.141956 -363.830246 -363.822588 -363.821644 -363.863171 27.925 -1630.718306 -1641.022004 -1650.505547 -1517.628634 13963 gdb_13964 O=CCC12CCC1O2 5.30918 1.240960 1.138170 2.8747 65.43 -0.2479 -0.0276 0.2203 1046.3729 0.128763 -383.710848 -383.703202 -383.702258 -383.743784 27.539 -1568.065925 -1577.488600 -1586.379148 -1461.720720 13964 gdb_13965 O=CCC12CN1CC2 5.06403 1.248550 1.136580 2.0859 68.79 -0.2422 -0.0274 0.2148 1058.4352 0.141576 -363.823933 -363.816259 -363.815315 -363.856935 27.933 -1626.756842 -1637.050499 -1646.534043 -1513.715488 13965 gdb_13966 O=CNC12CC1CC2 4.93001 1.404320 1.312440 3.6092 69.96 -0.2395 0.0278 0.2672 972.8277 0.142994 -363.857547 -363.850082 -363.849138 -363.889753 27.977 -1647.849929 -1658.274736 -1667.758280 -1534.309078 13966 gdb_13967 O=CNC12CC1OC2 5.15521 1.403350 1.313290 3.1093 62.38 -0.2351 0.0184 0.2534 932.2282 0.118736 -399.769027 -399.761794 -399.760849 -399.801116 26.495 -1455.969600 -1464.762256 -1473.059180 -1355.470268 13967 gdb_13968 O=COC12CC1CC2 5.70455 1.260490 1.161090 3.8612 66.02 -0.2647 0.0039 0.2686 1030.8902 0.130066 -383.729377 -383.722046 -383.721102 -383.761382 27.021 -1579.693039 -1589.313380 -1598.203927 -1472.763623 13968 gdb_13969 O=COC12CC1OC2 6.07951 1.251380 1.152070 2.4418 58.66 -0.2531 -0.0070 0.2461 994.3941 0.105765 -419.638812 -419.631707 -419.630763 -419.670687 25.554 -1386.529454 -1394.513878 -1402.218434 -1292.633399 13969 gdb_13970 CC#CC12CC1CC2 5.52733 1.076380 0.999940 0.2701 83.91 -0.2168 0.0474 0.2642 1238.9471 0.153380 -310.622684 -310.614349 -310.613405 -310.657172 30.184 -1785.751307 -1796.519989 -1806.596528 -1667.521081 13970 gdb_13971 CC#CC12CC1CO2 5.70456 1.114520 1.030320 1.8227 76.78 -0.2199 0.0248 0.2447 1179.2062 0.129139 -346.535435 -346.527391 -346.526447 -346.569475 28.651 -1594.668541 -1603.842095 -1612.732643 -1489.272130 13971 gdb_13972 CC#CC12CC1OC2 5.94854 1.069950 0.991500 1.8452 76.01 -0.2225 0.0382 0.2608 1201.5868 0.129238 -346.535539 -346.527468 -346.526524 -346.569963 28.641 -1594.733802 -1603.890414 -1612.780961 -1489.578354 13972 gdb_13973 CC#CC12CCC1N2 5.81898 1.074910 1.000300 1.4647 80.04 -0.2287 0.0400 0.2687 1221.5672 0.141972 -326.663266 -326.655108 -326.654164 -326.697601 29.264 -1662.612706 -1672.603277 -1682.086820 -1550.663845 13973 gdb_13974 CC#CC12CCC1O2 6.13430 1.073010 1.000020 2.0499 76.46 -0.2311 0.0287 0.2597 1206.3508 0.129025 -346.544145 -346.536083 -346.535139 -346.577801 28.751 -1600.134145 -1609.296404 -1618.186951 -1494.496770 13974 gdb_13975 CC#CC12CN1CC2 5.73640 1.095590 1.018040 1.5764 80.07 -0.2224 0.0278 0.2502 1205.5657 0.141741 -326.658603 -326.650435 -326.649491 -326.692786 29.261 -1659.686631 -1669.670927 -1679.154471 -1547.642389 13975 gdb_13976 CCCC12CC1CC2 4.99028 1.083810 1.010360 0.2540 82.63 -0.2416 0.0882 0.3298 1276.7016 0.200619 -313.051717 -313.043118 -313.042174 -313.085038 32.607 -2054.288136 -2068.445367 -2080.893890 -1908.583684 13976 gdb_13977 CCCC12CC1CO2 5.06278 1.142650 1.058040 1.4816 75.68 -0.2283 0.0821 0.3104 1204.0732 0.176505 -348.969556 -348.961196 -348.960252 -349.002761 31.138 -1866.398136 -1878.927608 -1890.190140 -1733.735831 13977 gdb_13978 CCCC12CC1OC2 5.28493 1.074580 1.002510 1.9378 75.02 -0.2284 0.0746 0.3030 1239.8354 0.176523 -348.964943 -348.956590 -348.955646 -348.998156 31.070 -1863.503437 -1876.037302 -1887.299833 -1730.846152 13978 gdb_13979 CCCC12CCC1O2 5.43885 1.098300 1.029320 1.7341 75.47 -0.2435 0.0856 0.3292 1229.4369 0.176296 -348.978221 -348.969802 -348.968857 -349.011546 31.265 -1871.835502 -1884.327951 -1895.589855 -1739.248498 13979 gdb_13980 CCOC12CC1CC2 5.19066 1.194890 1.107920 0.8120 76.06 -0.2401 0.0981 0.3382 1164.3412 0.176417 -348.970338 -348.961992 -348.961048 -349.003521 31.195 -1866.888848 -1879.427106 -1890.689637 -1734.212738 13980 gdb_13981 CCOC12CC1OC2 5.52705 1.182490 1.097590 2.1991 68.59 -0.2321 0.0749 0.3070 1129.2889 0.152246 -384.881475 -384.873367 -384.872422 -384.914542 29.698 -1674.793283 -1685.703155 -1695.779067 -1555.159320 13981 gdb_13982 COCC12CC1CC2 5.12593 1.202010 1.114330 1.1551 76.27 -0.2410 0.0886 0.3295 1153.8503 0.176866 -348.963976 -348.955636 -348.954692 -348.997088 30.778 -1862.896636 -1875.438658 -1886.701190 -1730.175972 13982 gdb_13983 COCC12CC1CO2 5.29492 1.233720 1.134130 1.3479 68.86 -0.2306 0.0733 0.3039 1102.5841 0.152658 -384.879429 -384.871288 -384.870343 -384.912573 29.356 -1673.509400 -1684.398563 -1694.474475 -1553.923755 13983 gdb_13984 COCC12CC1OC2 4.68954 1.262760 1.137510 2.7220 68.84 -0.2293 0.0798 0.3091 1098.5094 0.152766 -384.877367 -384.869281 -384.868337 -384.910370 29.249 -1672.215476 -1683.139153 -1693.215692 -1552.541352 13984 gdb_13985 COCC12CCC1N2 4.61789 1.255640 1.138390 0.8502 72.56 -0.2472 0.0890 0.3362 1121.3218 0.165584 -365.008523 -365.000347 -364.999403 -365.041526 29.915 -1742.246108 -1754.001862 -1764.671397 -1615.834420 13985 gdb_13986 COCC12CCC1O2 4.82182 1.238760 1.124590 1.5154 68.90 -0.2492 0.0797 0.3289 1114.6559 0.152512 -384.888721 -384.880562 -384.879617 -384.921834 29.463 -1679.340213 -1690.218082 -1700.293994 -1559.735115 13986 gdb_13987 COCC12CN1CC2 5.35358 1.173820 1.089660 1.0419 72.38 -0.2323 0.0722 0.3045 1153.9726 0.165303 -365.001626 -364.993407 -364.992463 -365.034877 29.875 -1737.918178 -1749.646949 -1760.316485 -1611.662113 13987 gdb_13988 OCCC12CC1CC2 5.12137 1.084610 1.012680 1.1592 75.23 -0.2455 0.0809 0.3264 1212.7716 0.177251 -348.971819 -348.963448 -348.962504 -349.004938 31.325 -1867.818189 -1880.340759 -1891.603290 -1735.101918 13988 gdb_13989 OCCC12CC1CO2 5.18719 1.136480 1.052850 1.9510 68.10 -0.2331 0.0773 0.3104 1146.0350 0.153288 -384.889714 -384.881641 -384.880696 -384.922588 29.827 -1679.963330 -1690.895164 -1700.971076 -1560.208257 13989 gdb_13990 OCCC12CC1OC2 5.43743 1.074740 1.004360 2.1308 67.73 -0.2316 0.0735 0.3051 1175.8422 0.153141 -384.884901 -384.876786 -384.875841 -384.917873 29.783 -1676.943129 -1687.848608 -1697.924520 -1557.249552 13990 gdb_13991 OCCC12CCC1N2 5.35410 1.086770 1.015100 1.5381 71.49 -0.2450 0.0804 0.3254 1191.9652 0.166124 -365.016874 -365.008708 -365.007764 -365.049887 30.385 -1747.486436 -1759.248464 -1769.918000 -1621.081023 13991 gdb_13992 OCCC12CCC1O2 5.57070 1.094310 1.024340 1.7075 67.94 -0.2472 0.0770 0.3242 1170.1396 0.153015 -384.898349 -384.890197 -384.889253 -384.931416 29.966 -1685.381870 -1696.264131 -1706.340671 -1565.747907 13992 gdb_13993 OCCC12CN1CC2 5.29230 1.099020 1.027570 2.8278 71.35 -0.2293 0.0760 0.3054 1182.6115 0.165697 -365.010262 -365.002047 -365.001103 -365.043320 30.399 -1743.337346 -1755.068627 -1765.738162 -1616.960171 13993 gdb_13994 C#CC1CC11CCC1 3.84162 1.520940 1.288540 0.8935 79.13 -0.2374 0.0476 0.2850 1001.2445 0.153075 -310.612474 -310.604588 -310.603644 -310.644684 30.345 -1779.344440 -1790.394874 -1800.471413 -1659.684749 13994 gdb_13995 C#CC1CC11CCO1 4.26265 1.497810 1.291660 1.4544 71.89 -0.2253 0.0461 0.2714 964.6261 0.129094 -346.534115 -346.526457 -346.525513 -346.566185 28.797 -1593.840230 -1603.256002 -1612.146550 -1487.207625 13995 gdb_13996 C#CC1CC11COC1 4.16456 1.475390 1.263340 1.6249 71.53 -0.2443 0.0384 0.2827 973.7019 0.129301 -346.528495 -346.520842 -346.519898 -346.560619 28.499 -1590.313629 -1599.732539 -1608.623087 -1483.714910 13996 gdb_13997 C#CC1NC11CCC1 4.06903 1.489410 1.277910 1.8278 75.64 -0.2401 0.0354 0.2755 991.3239 0.141768 -326.653652 -326.645972 -326.645028 -326.685635 29.427 -1656.579834 -1666.870354 -1676.353898 -1543.155073 13997 gdb_13998 C#CC1NC11COC1 4.44704 1.439390 1.249790 1.7640 68.14 -0.2477 0.0247 0.2723 966.0623 0.117839 -362.568295 -362.560811 -362.559867 -362.600289 27.652 -1466.684316 -1475.320095 -1483.617646 -1366.381395 13998 gdb_13999 C#CC1OC11CCC1 4.30109 1.475750 1.274800 1.8448 71.69 -0.2572 0.0186 0.2759 978.1830 0.128954 -346.538079 -346.530490 -346.529546 -346.570003 28.717 -1596.327675 -1605.786746 -1614.677293 -1489.603455 13999 gdb_14000 C#CC1OC11COC1 4.69884 1.433910 1.249490 1.5160 64.28 -0.2575 0.0078 0.2654 950.9986 0.105077 -382.451593 -382.444214 -382.443269 -382.483501 26.917 -1405.723699 -1413.536814 -1421.240742 -1312.104376 14000 gdb_14001 N#CC1CC11CCC1 3.86739 1.534940 1.302280 4.2881 73.53 -0.2792 0.0279 0.3071 972.5520 0.142985 -326.720924 -326.713434 -326.712490 -326.752951 28.120 -1698.793620 -1709.203367 -1718.686910 -1585.396468 14001 gdb_14002 N#CC1CC11CCO1 4.28574 1.510240 1.304080 3.4509 66.55 -0.2505 0.0263 0.2768 936.5469 0.118959 -362.642043 -362.634781 -362.633836 -362.673928 26.586 -1512.961850 -1521.736935 -1530.033859 -1412.590530 14002 gdb_14003 N#CC1CC11COC1 4.22158 1.477960 1.271290 3.9167 66.13 -0.2611 0.0180 0.2792 948.0265 0.119126 -362.635433 -362.628157 -362.627212 -362.667415 26.325 -1508.814015 -1517.580316 -1525.877240 -1408.503564 14003 gdb_14004 N#CC1NC11CCC1 4.10874 1.497140 1.287480 4.9864 70.10 -0.2690 0.0141 0.2831 964.6215 0.131533 -342.760379 -342.753066 -342.752122 -342.792196 27.314 -1574.947816 -1584.579452 -1593.469999 -1467.796262 14004 gdb_14005 N#CC1NC11COC1 4.51929 1.438550 1.254750 4.3207 62.80 -0.2670 0.0029 0.2698 941.6687 0.107520 -378.673470 -378.666340 -378.665395 -378.705321 25.587 -1384.078404 -1392.047140 -1399.751068 -1290.063123 14005 gdb_14006 N#CC1OC11CCC1 4.33153 1.487300 1.285000 4.0774 66.28 -0.2909 -0.0044 0.2865 950.9209 0.118652 -362.642656 -362.635424 -362.634480 -362.674419 26.646 -1513.346513 -1522.140424 -1530.437975 -1412.898637 14006 gdb_14007 N#CC1OC11COC1 4.75792 1.438020 1.255860 2.8875 59.07 -0.2742 -0.0164 0.2578 925.7444 0.094714 -398.554415 -398.547385 -398.546441 -398.586160 24.882 -1321.641258 -1328.784193 -1335.895752 -1234.297025 14007 gdb_14008 O=CC1CC11CCC1 4.47285 1.254000 1.167960 3.4788 74.31 -0.2428 -0.0152 0.2275 1076.6898 0.153267 -347.792638 -347.784832 -347.783888 -347.825159 29.058 -1755.723119 -1766.823126 -1776.899665 -1636.002559 14008 gdb_14009 O=CC1CC11CCO1 4.26003 1.347150 1.228050 3.4875 67.37 -0.2371 -0.0208 0.2163 1007.2496 0.129202 -383.713146 -383.705547 -383.704603 -383.745671 27.527 -1569.507941 -1578.960109 -1587.850656 -1462.904829 14009 gdb_14010 O=CC1CC11COC1 4.37680 1.289750 1.180690 2.6741 66.70 -0.2511 -0.0264 0.2247 1026.7215 0.129407 -383.707903 -383.700324 -383.699380 -383.740354 27.264 -1566.217911 -1575.682629 -1584.573177 -1459.568364 14010 gdb_14011 O=CC1NC11CCC1 4.02663 1.355400 1.225610 3.4489 70.26 -0.2453 -0.0265 0.2188 1028.3427 0.141883 -363.834472 -363.826834 -363.825890 -363.866868 28.275 -1633.370159 -1643.686407 -1653.169950 -1519.948535 14011 gdb_14012 O=CC1NC11COC1 4.52403 1.289740 1.187600 2.5434 62.98 -0.2542 -0.0357 0.2185 1008.8807 0.117914 -399.748806 -399.741368 -399.740423 -399.781152 26.524 -1443.280740 -1451.944757 -1460.241681 -1342.942679 14012 gdb_14013 O=CC1OC11CCC1 4.25385 1.343380 1.223950 2.9400 66.59 -0.2578 -0.0403 0.2174 1015.0946 0.128997 -383.717477 -383.709929 -383.708984 -383.749807 27.598 -1572.225682 -1581.709853 -1590.599773 -1465.500206 14013 gdb_14014 O=CC1OC11COC1 4.78366 1.286380 1.188120 1.1652 59.39 -0.2664 -0.0507 0.2157 993.5169 0.105041 -419.630460 -419.623105 -419.622161 -419.662751 25.844 -1381.288499 -1389.116046 -1396.820601 -1287.653488 14014 gdb_14015 C1CC2(C1)CN2C=O 5.23688 1.293080 1.210920 3.7417 70.67 -0.2488 0.0026 0.2515 1027.3696 0.142064 -363.845469 -363.837863 -363.836919 -363.877736 27.946 -1640.270875 -1650.607204 -1660.090747 -1526.768303 14015 gdb_14016 C1C2(N1C=O)COC2 5.24802 1.312420 1.217420 1.9121 63.20 -0.2612 -0.0101 0.2511 981.8371 0.118179 -399.759235 -399.751834 -399.750890 -399.791515 26.166 -1449.825032 -1458.512266 -1466.809818 -1349.445554 14016 gdb_14017 CCC1CC11CCC1 4.92316 1.129400 1.059110 0.1125 83.10 -0.2523 0.0922 0.3444 1237.2998 0.200261 -313.052603 -313.043872 -313.042928 -313.086115 32.926 -2054.844109 -2068.918508 -2081.367032 -1909.259511 14017 gdb_14018 CCC1CC11CCO1 4.98574 1.168420 1.093530 1.6303 75.81 -0.2203 0.0826 0.3029 1176.1384 0.176333 -348.974515 -348.966017 -348.965073 -349.007864 31.370 -1869.509953 -1881.952829 -1893.215361 -1736.938009 14018 gdb_14019 CCC1CC11COC1 4.91539 1.144530 1.066620 1.9416 75.55 -0.2392 0.0721 0.3114 1187.4327 0.176555 -348.970041 -348.961579 -348.960635 -349.003320 31.090 -1866.702478 -1879.167944 -1890.430476 -1734.086609 14019 gdb_14020 CCC1NC11COC1 5.29543 1.142460 1.069480 1.9712 72.18 -0.2416 0.0618 0.3034 1168.4669 0.165184 -365.014870 -365.006560 -365.005616 -365.048048 30.299 -1746.228908 -1757.900575 -1768.570111 -1619.927034 14020 gdb_14021 CCC1OC11CCC1 5.05952 1.183220 1.102120 1.7134 75.88 -0.2536 0.0789 0.3324 1173.5121 0.176265 -348.984993 -348.976564 -348.975620 -349.018174 31.397 -1876.084993 -1888.571167 -1899.833698 -1743.407627 14021 gdb_14022 CCC1OC11COC1 5.56050 1.155420 1.080350 2.0148 68.46 -0.2523 0.0704 0.3227 1144.6994 0.152434 -384.899816 -384.891607 -384.890663 -384.932894 29.605 -1686.302426 -1697.148919 -1707.225458 -1566.675365 14022 gdb_14023 CCN1CC12COC2 5.04198 1.212210 1.131970 1.8820 72.54 -0.2346 0.0693 0.3039 1122.5112 0.164743 -365.006909 -364.998677 -364.997733 -365.039822 30.184 -1741.233309 -1752.953922 -1763.623457 -1614.765145 14023 gdb_14024 COC1CC11CCC1 3.29322 1.582840 1.315300 1.1219 75.89 -0.2327 0.0789 0.3116 1028.3402 0.176365 -348.964881 -348.956481 -348.955537 -348.997870 31.259 -1863.464532 -1875.968903 -1887.231435 -1730.666684 14024 gdb_14025 COC1CC11CCO1 3.64163 1.524200 1.306350 1.4540 68.62 -0.2146 0.0696 0.2842 1001.8216 0.152355 -384.885285 -384.877071 -384.876127 -384.918272 29.746 -1677.184092 -1688.027448 -1698.103987 -1557.499928 14025 gdb_14026 COC1CC11COC1 3.54130 1.521250 1.286850 1.4893 68.59 -0.2360 0.0747 0.3106 1004.5067 0.152696 -384.881342 -384.873189 -384.872245 -384.914245 29.408 -1674.709824 -1685.591458 -1695.667997 -1554.972950 14026 gdb_14027 OCC1CC11CCC1 3.11368 1.612390 1.297720 1.2528 75.68 -0.2539 0.0714 0.3253 1028.0799 0.177003 -348.973339 -348.964918 -348.963974 -349.006562 31.543 -1868.772003 -1881.263197 -1892.525728 -1736.120993 14027 gdb_14028 OCC1CC11CCO1 3.37393 1.576830 1.296770 0.4763 68.12 -0.2233 0.0665 0.2898 993.4651 0.153143 -384.895847 -384.887648 -384.886704 -384.928834 30.009 -1683.811842 -1694.664611 -1704.741150 -1564.127678 14028 gdb_14029 OCC1CC11COC1 3.36942 1.534420 1.266960 2.9989 68.30 -0.2364 0.0668 0.3032 1005.8621 0.153342 -384.890251 -384.882119 -384.881175 -384.923106 29.684 -1680.300302 -1691.195113 -1701.271653 -1560.533307 14029 gdb_14030 OCC1NC11CCC1 4.99776 1.188300 1.106540 2.4479 71.99 -0.2420 0.0754 0.3174 1126.2144 0.166120 -365.020726 -365.012609 -365.011665 -365.053661 30.437 -1749.903600 -1761.696377 -1772.365913 -1623.449242 14030 gdb_14031 OCC1NC11COC1 5.50015 1.154490 1.081310 1.4600 64.63 -0.2479 0.0543 0.3022 1099.5675 0.142241 -400.936179 -400.928274 -400.927330 -400.969025 28.659 -1560.516364 -1570.664440 -1580.147983 -1447.121095 14031 gdb_14032 OCC1OC11CCC1 5.22165 1.189180 1.108950 2.2008 68.30 -0.2587 0.0657 0.3244 1111.2739 0.153228 -384.905397 -384.897353 -384.896408 -384.938241 29.836 -1689.804553 -1700.754585 -1710.830497 -1570.030656 14032 gdb_14033 OCC1OC11COC1 5.73842 1.158510 1.084780 0.4298 61.03 -0.2583 0.0617 0.3200 1083.7704 0.129297 -420.819744 -420.811898 -420.810954 -420.852534 28.084 -1499.723292 -1509.019838 -1517.910386 -1393.030447 14033 gdb_14034 C1CC2(C1)CC=CC2 4.35345 1.614110 1.495030 0.1074 79.05 -0.2340 0.0300 0.2639 938.9698 0.178985 -311.872566 -311.865395 -311.864451 -311.903926 28.682 -1942.211891 -1955.488099 -1966.750630 -1808.647855 14034 gdb_14035 C1CC2(C1)CN=CO2 4.80045 1.658630 1.546850 1.9180 67.71 -0.2435 0.0261 0.2696 870.7674 0.144082 -363.870926 -363.864109 -363.863165 -363.902350 25.989 -1656.245372 -1667.076805 -1676.560348 -1542.213809 14035 gdb_14036 C1CC2(CC=CC2)O1 4.56889 1.661680 1.542220 1.6596 72.16 -0.2386 0.0282 0.2668 892.2687 0.154819 -347.800090 -347.792980 -347.792036 -347.831940 27.235 -1760.399316 -1771.936069 -1782.012608 -1640.257698 14036 gdb_14037 C1C=CCC12COC2 4.61165 1.585530 1.471580 1.8879 71.72 -0.2427 0.0212 0.2639 908.3514 0.155170 -347.791647 -347.784548 -347.783604 -347.823871 26.832 -1755.101257 -1766.644913 -1776.721452 -1635.194328 14037 gdb_14038 C1C2(COC2)OC=N1 5.11582 1.636860 1.529240 0.2397 60.49 -0.2568 0.0148 0.2716 837.8065 0.120165 -399.786514 -399.779873 -399.778929 -399.818009 24.215 -1466.942850 -1476.106991 -1484.404542 -1366.070778 14038 gdb_14039 C1CC2(C1)CCC=C2 4.42387 1.573780 1.456700 0.1406 80.51 -0.2301 0.0294 0.2595 959.5289 0.179129 -311.873880 -311.866606 -311.865662 -311.905406 28.810 -1943.036438 -1956.248012 -1967.510544 -1809.576569 14039 gdb_14040 C1CC2(C1)COC=N2 4.78767 1.635620 1.524700 1.3834 68.48 -0.2428 0.0217 0.2645 878.3175 0.144220 -363.867679 -363.860816 -363.859872 -363.899315 25.963 -1654.207850 -1665.010418 -1674.493961 -1540.309319 14040 gdb_14041 C1CC2(C1)C=CCO2 4.67327 1.648240 1.524360 1.2983 74.15 -0.2250 0.0182 0.2432 901.6138 0.154826 -347.799918 -347.792910 -347.791966 -347.831108 27.409 -1760.291384 -1771.892143 -1781.968683 -1639.735610 14041 gdb_14042 C1CC2(CCC=C2)O1 4.65930 1.613610 1.493330 1.7025 73.39 -0.2357 0.0151 0.2508 912.5949 0.155243 -347.801268 -347.794143 -347.793199 -347.833145 27.158 -1761.138521 -1772.665862 -1782.742401 -1641.013846 14042 gdb_14043 C1CC2(COC2)C=C1 4.68015 1.551360 1.437680 2.0297 72.86 -0.2417 0.0172 0.2589 926.2420 0.155316 -347.793127 -347.785956 -347.785012 -347.825349 26.950 -1756.029971 -1767.528446 -1777.604985 -1636.121786 14043 gdb_14044 C1C2(CO1)COC=N2 5.09948 1.615410 1.507870 2.0396 61.10 -0.2525 0.0105 0.2630 844.4262 0.120425 -399.785028 -399.778372 -399.777428 -399.816618 24.138 -1466.010371 -1475.165100 -1483.462651 -1365.197913 14044 gdb_14045 C1C=CC2(O1)COC2 4.94682 1.632540 1.509240 2.6435 66.47 -0.2384 0.0062 0.2445 867.0882 0.131035 -383.716764 -383.709921 -383.708977 -383.748149 25.584 -1571.778268 -1581.704833 -1590.595380 -1464.459796 14045 gdb_14046 C1CCC2(C1)CCC2 3.99239 1.557710 1.454780 0.0734 80.83 -0.2800 0.0772 0.3572 995.1835 0.202838 -313.080109 -313.072311 -313.071367 -313.113266 30.329 -2072.104371 -2086.764237 -2099.212760 -1926.297008 14046 gdb_14047 C1CC2(C1)CCCO2 4.29205 1.603610 1.490090 1.4086 74.57 -0.2337 0.0813 0.3150 946.8603 0.178960 -349.008299 -349.000923 -348.999979 -349.040127 28.785 -1890.709717 -1903.856658 -1915.119190 -1757.183332 14047 gdb_14048 C1CC2(C1)CCOC2 4.22415 1.575780 1.481030 1.5721 74.01 -0.2418 0.0795 0.3213 948.2687 0.179068 -348.999261 -348.991724 -348.990780 -349.031800 28.607 -1885.038291 -1898.084203 -1909.346735 -1751.958065 14048 gdb_14049 C1CC2(C1)COCO2 4.55335 1.614820 1.513610 1.1360 67.34 -0.2470 0.0844 0.3314 902.4504 0.155162 -384.930212 -384.923067 -384.922123 -384.962000 27.043 -1705.376189 -1716.890352 -1726.966891 -1584.939642 14049 gdb_14050 C1CCC2(C1)CCO2 4.17888 1.615930 1.512510 1.5243 73.99 -0.2357 0.0778 0.3135 942.3588 0.178888 -349.008301 -349.000703 -348.999758 -349.041033 28.787 -1890.710972 -1903.718606 -1914.980510 -1757.751855 14050 gdb_14051 C1CC2(CCOC2)O1 4.48139 1.608640 1.510210 2.3480 66.97 -0.2436 0.0752 0.3187 903.1259 0.155049 -384.925807 -384.918486 -384.917542 -384.958245 27.086 -1702.612012 -1714.015733 -1724.092273 -1582.583346 14051 gdb_14052 C1CCC2(C1)COC2 4.21944 1.532810 1.432820 2.0159 73.45 -0.2412 0.0653 0.3065 963.2838 0.179191 -348.998917 -348.991346 -348.990402 -349.031693 28.451 -1884.822428 -1897.847005 -1909.109536 -1751.890921 14052 gdb_14053 C1CC2(COC2)OC1 4.53466 1.579670 1.471620 2.7231 67.14 -0.2440 0.0677 0.3116 914.7529 0.155127 -384.925144 -384.917928 -384.916984 -384.957197 26.995 -1702.195974 -1713.665583 -1723.742123 -1581.925716 14053 gdb_14054 C1COCC12COC2 4.52252 1.537060 1.439440 1.7878 66.63 -0.2465 0.0615 0.3080 922.1207 0.155484 -384.917015 -384.909736 -384.908792 -384.949637 26.673 -1697.094953 -1708.525029 -1718.601569 -1577.181748 14054 gdb_14055 C1C2(CO1)COCO2 4.83678 1.586590 1.490470 1.3935 60.01 -0.2531 0.0620 0.3151 871.1309 0.131336 -420.846230 -420.839270 -420.838325 -420.878122 25.241 -1516.343496 -1526.196014 -1535.085934 -1409.087147 14055 gdb_14056 CC1C(C)C11CCC1 3.01865 1.580880 1.400770 0.0340 82.57 -0.2475 0.0852 0.3327 1052.2255 0.199763 -313.053557 -313.044576 -313.043632 -313.086963 33.688 -2055.442753 -2069.360275 -2081.808798 -1909.791639 14056 gdb_14057 CC1C(C)C11CCO1 3.10069 1.629490 1.426190 1.6215 75.29 -0.2169 0.0743 0.2912 1005.2446 0.175865 -348.975868 -348.967078 -348.966134 -349.009139 32.139 -1870.358973 -1882.618616 -1893.881148 -1737.738083 14057 gdb_14058 CC1C(C)C11COC1 3.11144 1.579510 1.394450 2.0284 75.09 -0.2378 0.0704 0.3082 1013.4072 0.176189 -348.971112 -348.962428 -348.961484 -349.004170 31.811 -1867.374540 -1879.700699 -1890.963231 -1734.619991 14058 gdb_14059 CC1C(O)C11CCC1 3.21065 1.586150 1.435050 1.3391 75.45 -0.2403 0.0677 0.3080 998.2820 0.176354 -348.977070 -348.968446 -348.967502 -349.010015 32.324 -1871.113239 -1883.477049 -1894.739580 -1738.287781 14059 gdb_14060 CC1C(O)C11CCO1 3.25800 1.651340 1.469220 1.5300 68.17 -0.2206 0.0604 0.2810 949.0067 0.152530 -384.898213 -384.889868 -384.888924 -384.930898 30.719 -1685.296529 -1696.057681 -1706.134220 -1565.422857 14060 gdb_14061 CC1C(O)C11COC1 3.28253 1.598620 1.436240 3.1277 68.05 -0.2384 0.0626 0.3010 957.2667 0.152825 -384.893947 -384.885675 -384.884731 -384.926518 30.395 -1682.619575 -1693.426535 -1703.503075 -1562.674368 14061 gdb_14062 CC1N(C)C11COC1 3.30320 1.614270 1.445410 2.0851 71.91 -0.2268 0.0699 0.2967 972.7195 0.164186 -365.006267 -364.997741 -364.996797 -365.039113 31.063 -1740.830448 -1752.366573 -1763.036109 -1614.320241 14062 gdb_14063 OC1C(O)C11CCC1 3.40877 1.591000 1.472320 1.7012 68.22 -0.2254 0.0531 0.2784 945.1115 0.153259 -384.898806 -384.890731 -384.889787 -384.931246 30.562 -1685.668642 -1696.599221 -1706.675760 -1565.641230 14063 gdb_14064 OC1C(O)C11CCO1 3.49497 1.641500 1.502040 1.7347 60.77 -0.2168 0.0381 0.2549 897.7634 0.129195 -420.817636 -420.809733 -420.808789 -420.849951 29.129 -1498.400503 -1507.661281 -1516.551829 -1391.409591 14064 gdb_14065 OC1C(O)C11COC1 3.52440 1.588390 1.464450 3.2344 60.84 -0.2354 0.0421 0.2776 907.0374 0.129528 -420.814289 -420.806470 -420.805526 -420.846511 28.744 -1496.300231 -1505.613719 -1514.504267 -1389.250960 14065 gdb_14066 CC1CC11CCC1=O 3.38903 1.656620 1.361510 2.9452 74.07 -0.2336 -0.0154 0.2182 975.5018 0.152789 -347.809434 -347.801355 -347.800411 -347.842032 30.040 -1766.262760 -1777.191457 -1787.267996 -1646.590519 14066 gdb_14067 CC1CC11CNC1=O 3.58872 1.637050 1.370330 3.6359 70.10 -0.2443 0.0358 0.2801 952.8322 0.142026 -363.874857 -363.866740 -363.865796 -363.907734 29.385 -1658.712110 -1668.727781 -1678.211325 -1545.592318 14067 gdb_14068 CC1CC11COC1=N 3.65030 1.631600 1.373270 2.7398 70.61 -0.2538 0.0271 0.2809 953.8669 0.142272 -363.851389 -363.843703 -363.842759 -363.883320 28.744 -1643.985729 -1654.271856 -1663.755400 -1530.272313 14068 gdb_14069 CC1CC11COC1=O 3.69063 1.627310 1.376130 4.4110 65.55 -0.2686 0.0098 0.2784 935.9926 0.130410 -383.756411 -383.748898 -383.747954 -383.788263 27.624 -1596.657117 -1606.163251 -1615.053799 -1489.631692 14069 gdb_14070 CC1CC11NCC1=O 3.46761 1.674590 1.393270 2.4559 70.64 -0.2312 -0.0215 0.2097 947.4460 0.141377 -363.845041 -363.837072 -363.836128 -363.877470 29.369 -1640.002302 -1650.110844 -1659.594388 -1526.601385 14070 gdb_14071 CC1CC11OCC1=O 3.57105 1.685370 1.406990 1.4768 67.27 -0.2458 -0.0289 0.2169 926.8081 0.128636 -383.724238 -383.716446 -383.715502 -383.756452 28.496 -1576.468270 -1585.799329 -1594.689877 -1469.670004 14071 gdb_14072 CC1NC11CCC1=O 3.50115 1.674200 1.360400 2.0863 70.90 -0.2425 -0.0281 0.2145 954.9901 0.141549 -363.852771 -363.844885 -363.843941 -363.885087 29.146 -1644.852946 -1655.013572 -1664.497115 -1531.381121 14072 gdb_14073 CC1NC11CNC1=O 3.73168 1.644850 1.361550 2.7296 66.72 -0.2483 0.0224 0.2707 935.8185 0.130846 -379.918638 -379.910750 -379.909806 -379.951014 28.502 -1537.580910 -1546.851101 -1555.741648 -1430.524110 14073 gdb_14074 CC1NC11COC1=N 3.79391 1.640640 1.365950 1.6546 67.31 -0.2551 0.0135 0.2686 936.3117 0.130958 -379.895320 -379.887776 -379.886832 -379.927151 27.916 -1522.948655 -1532.434709 -1541.325256 -1415.549862 14074 gdb_14075 CC1NC11COC1=O 3.83245 1.634130 1.370080 3.2883 62.36 -0.2707 -0.0045 0.2662 918.7048 0.119046 -399.799014 -399.791647 -399.790703 -399.830758 26.800 -1474.786712 -1483.495282 -1491.792833 -1374.070890 14075 gdb_14076 CC1OC11CCC1=O 3.61675 1.654570 1.351750 3.4889 66.71 -0.2414 -0.0370 0.2044 945.5635 0.128520 -383.731504 -383.723694 -383.722750 -383.763803 28.558 -1581.027751 -1590.347514 -1599.238062 -1474.282822 14076 gdb_14077 CC1OC11CNC1=N 3.78706 1.648320 1.362000 3.9265 67.88 -0.2363 0.0155 0.2517 939.8087 0.129965 -379.891777 -379.883997 -379.883053 -379.923728 28.812 -1520.725391 -1530.063352 -1538.953900 -1413.401899 14077 gdb_14078 CC1OC11CNC1=O 3.86983 1.629140 1.352700 4.2375 62.86 -0.2473 0.0124 0.2597 925.8970 0.117861 -399.797873 -399.790107 -399.789163 -399.830062 27.874 -1474.070724 -1482.528918 -1490.826470 -1373.634144 14078 gdb_14079 CC1OC11COC1=N 3.93671 1.628780 1.358470 3.0329 63.62 -0.2692 0.0028 0.2720 925.6372 0.117892 -399.774251 -399.766782 -399.765838 -399.806052 27.296 -1459.247707 -1467.892271 -1476.189822 -1358.567653 14079 gdb_14080 CC1OC11COC1=O 3.98273 1.621170 1.359760 4.3344 58.54 -0.2736 -0.0154 0.2582 908.6347 0.106010 -419.677586 -419.670296 -419.669352 -419.709286 26.196 -1410.860488 -1418.728823 -1426.433379 -1316.854619 14080 gdb_14081 CN1CC11CCC1=O 3.52949 1.696710 1.392280 3.7958 70.89 -0.2289 -0.0265 0.2025 942.1671 0.140944 -363.836920 -363.829059 -363.828114 -363.869226 29.093 -1634.906301 -1645.082614 -1654.565530 -1521.428201 14081 gdb_14082 CN1CC11CNC1=O 3.71521 1.691830 1.408230 4.6036 66.98 -0.2331 0.0231 0.2563 916.3213 0.130228 -379.902975 -379.895171 -379.894227 -379.935092 28.418 -1527.752237 -1537.075138 -1545.965685 -1420.532911 14082 gdb_14083 CN1CC11COC1=N 3.76815 1.690710 1.417910 3.4547 67.67 -0.2456 0.0148 0.2603 915.4962 0.130289 -379.879379 -379.871879 -379.870934 -379.911091 27.827 -1512.945534 -1522.459198 -1531.349118 -1405.472068 14083 gdb_14084 CN1CC11COC1=O 3.81018 1.682260 1.419540 4.9153 62.51 -0.2525 -0.0031 0.2494 898.7029 0.118414 -399.783864 -399.776532 -399.775587 -399.815490 26.741 -1465.279951 -1474.010483 -1482.307407 -1364.490083 14084 gdb_14085 OC1CC11CCC1=O 3.46050 1.696000 1.385840 2.8257 66.82 -0.2356 -0.0180 0.2177 919.5746 0.129030 -383.729880 -383.722038 -383.721094 -383.762256 28.885 -1580.008676 -1589.308360 -1598.198907 -1473.312066 14085 gdb_14086 OC1CC11CNC1=O 3.67819 1.668640 1.393190 3.2303 62.95 -0.2453 0.0316 0.2769 898.1231 0.118500 -399.795286 -399.787557 -399.786612 -399.827435 28.114 -1472.447358 -1480.928770 -1489.225694 -1371.985678 14086 gdb_14087 OC1CC11COC1=N 3.74874 1.667890 1.395160 2.8756 63.44 -0.2559 0.0240 0.2799 898.6790 0.118596 -399.771846 -399.764432 -399.763488 -399.803542 27.535 -1457.738548 -1466.417624 -1474.715176 -1356.992605 14087 gdb_14088 OC1CC11COC1=O 3.79092 1.662500 1.398180 4.7098 58.45 -0.2686 0.0066 0.2752 880.9466 0.106683 -419.676387 -419.669136 -419.668191 -419.708020 26.430 -1410.108104 -1418.000913 -1425.704841 -1316.060193 14088 gdb_14089 OC1CC11NCC1=O 3.54706 1.756180 1.439110 2.6924 63.50 -0.2420 -0.0289 0.2131 878.0164 0.118251 -399.768051 -399.760734 -399.759790 -399.799711 27.483 -1455.357151 -1464.097096 -1472.394648 -1354.588618 14089 gdb_14090 OC1CC11OCC1=O 3.65582 1.748420 1.445490 1.3444 60.06 -0.2492 -0.0376 0.2116 863.2567 0.105096 -419.643973 -419.636634 -419.635689 -419.675664 27.069 -1389.768028 -1397.605615 -1405.309543 -1295.756512 14090 gdb_14091 CC1CC11CCC1C 2.94238 1.633660 1.401220 0.1157 82.46 -0.2561 0.0906 0.3468 1046.7622 0.199721 -313.055980 -313.047177 -313.046233 -313.089007 33.690 -2056.963207 -2070.992426 -2083.440949 -1911.074267 14091 gdb_14092 CC1CC11CCC1O 2.99036 1.663210 1.430540 1.5003 75.29 -0.2495 0.0776 0.3271 994.5815 0.176601 -348.982900 -348.974502 -348.973557 -349.015406 32.262 -1874.771616 -1887.277243 -1898.539147 -1741.670682 14092 gdb_14093 CC1CC11COC1C 3.18062 1.587960 1.418720 1.8124 75.12 -0.2379 0.0797 0.3175 1008.5704 0.175938 -348.978513 -348.969964 -348.969020 -349.011359 31.953 -1872.018734 -1884.429607 -1895.692139 -1739.131153 14093 gdb_14094 CC1CC11OCC1C 3.10434 1.658830 1.464000 1.6757 75.26 -0.2213 0.0825 0.3038 994.7270 0.175812 -348.978215 -348.969590 -348.968646 -349.011305 32.082 -1871.831737 -1884.194919 -1895.457450 -1739.097268 14094 gdb_14095 CC1CC11OCC1O 3.13834 1.709790 1.499170 2.2800 68.69 -0.2246 0.0625 0.2872 941.5167 0.152249 -384.900995 -384.892623 -384.891678 -384.933727 30.907 -1687.042259 -1697.786468 -1707.862380 -1567.198080 14095 gdb_14096 CC1CCC11CC1O 2.95646 1.684230 1.470450 1.1820 75.25 -0.2469 0.0792 0.3261 982.3041 0.176188 -348.977461 -348.968927 -348.967982 -349.010599 32.402 -1871.358595 -1883.778880 -1895.040784 -1738.654247 14096 gdb_14097 CC1COC11CC1O 3.02839 1.762720 1.467840 1.5334 68.09 -0.2240 0.0670 0.2910 939.9918 0.152252 -384.898966 -384.890697 -384.889753 -384.931717 30.835 -1685.769043 -1696.577886 -1706.654425 -1565.936787 14097 gdb_14098 CC1NC11CCC1O 3.08359 1.666810 1.413320 1.4474 71.82 -0.2379 0.0713 0.3092 979.3863 0.165340 -365.028510 -365.020265 -365.019321 -365.060870 31.435 -1754.788130 -1766.500586 -1777.170121 -1627.972954 14098 gdb_14099 CC1NC11COC1C 3.29632 1.586740 1.396810 2.0237 71.73 -0.2410 0.0682 0.3092 995.4525 0.164518 -365.023229 -365.014799 -365.013855 -365.056014 31.192 -1751.474255 -1763.070622 -1773.740157 -1624.925770 14099 gdb_14100 CC1OC11CCC1C 3.13521 1.639000 1.371480 1.7304 75.23 -0.2509 0.0788 0.3297 1019.2403 0.175682 -348.988462 -348.979899 -348.978955 -349.021250 32.188 -1878.261821 -1890.663909 -1901.926441 -1745.337845 14100 gdb_14101 CC1OC11CCC1O 3.18975 1.682610 1.409020 1.9511 68.45 -0.2503 0.0601 0.3104 964.0950 0.152157 -384.912506 -384.904168 -384.903224 -384.945049 31.027 -1694.265515 -1705.031059 -1715.107599 -1574.302737 14101 gdb_14102 CC1OC11COC1C 3.41209 1.586950 1.381560 1.9261 68.04 -0.2499 0.0780 0.3279 984.0224 0.151711 -384.908305 -384.899960 -384.899016 -384.941030 30.522 -1691.629350 -1702.390501 -1712.467041 -1571.780778 14102 gdb_14103 CC1OCC11CC1O 3.10875 1.711440 1.452950 2.9015 68.08 -0.2383 0.0715 0.3099 942.9014 0.152390 -384.899680 -384.891453 -384.890509 -384.932261 30.680 -1686.217084 -1697.052282 -1707.128822 -1566.278152 14103 gdb_14104 CC1OCC11CN1C 3.13495 1.731540 1.464770 1.8546 71.97 -0.2339 0.0771 0.3109 958.2287 0.164248 -365.012105 -365.003779 -365.002835 -365.044656 30.968 -1744.493845 -1756.155473 -1766.825008 -1617.798523 14104 gdb_14105 CN1CC11CCC1O 3.01349 1.838380 1.550560 2.7418 72.05 -0.2385 0.0805 0.3190 925.5198 0.165235 -365.018986 -365.010980 -365.010036 -365.051045 30.845 -1748.811735 -1760.674165 -1771.343700 -1621.807678 14105 gdb_14106 OC1CC11CCC1O 3.06200 1.699770 1.457840 1.4162 68.24 -0.2471 0.0759 0.3230 939.8072 0.153064 -384.904806 -384.896711 -384.895766 -384.937035 31.000 -1689.433696 -1700.351725 -1710.427637 -1569.273880 14106 gdb_14107 OC1CC11OCC1O 3.22232 1.746900 1.534280 1.4181 60.90 -0.2393 0.0544 0.2937 882.3828 0.129128 -420.823950 -420.816206 -420.815262 -420.855963 29.183 -1502.362595 -1511.723147 -1520.613694 -1395.182175 14107 gdb_14108 CC(=O)C12CC1CC2 3.70711 1.740800 1.364820 2.7936 73.14 -0.2365 -0.0109 0.2256 946.8624 0.153245 -347.803218 -347.795342 -347.794398 -347.835608 29.542 -1762.362164 -1773.418245 -1783.494785 -1642.559401 14108 gdb_14109 CC(=O)C12CC1CO2 3.74480 1.856960 1.426190 2.2262 66.18 -0.2397 -0.0220 0.2177 887.3543 0.128877 -383.718349 -383.710665 -383.709721 -383.750652 28.119 -1572.772870 -1582.171700 -1591.062247 -1466.030451 14109 gdb_14110 CC(=O)C12CC1OC2 3.87553 1.745060 1.358940 1.8846 65.84 -0.2439 -0.0206 0.2233 908.5206 0.129050 -383.715667 -383.708041 -383.707097 -383.747879 28.013 -1571.089891 -1580.525116 -1589.415664 -1464.290369 14110 gdb_14111 CC(=O)C12CCC1N2 3.86798 1.744920 1.368560 2.6607 69.34 -0.2389 -0.0171 0.2218 927.4506 0.141816 -363.846124 -363.838331 -363.837387 -363.878553 28.713 -1640.681894 -1650.900878 -1660.384421 -1527.280977 14111 gdb_14112 CC(=O)C12CCC1O2 3.98071 1.749800 1.372820 2.1892 65.94 -0.2498 -0.0277 0.2221 911.2866 0.128682 -383.725313 -383.717564 -383.716620 -383.757679 28.249 -1577.142843 -1586.500884 -1595.391432 -1470.439957 14112 gdb_14113 CC(=O)C12CN1CC2 3.78828 1.788310 1.410780 2.4103 69.15 -0.2388 -0.0223 0.2165 912.1623 0.141692 -363.839059 -363.831354 -363.830410 -363.871186 28.660 -1636.248543 -1646.522748 -1656.006291 -1522.658119 14113 gdb_14114 NC(=O)C12CC1CC2 3.86315 1.750660 1.387390 3.3484 69.16 -0.2402 0.0260 0.2662 914.0193 0.143184 -363.873877 -363.866266 -363.865322 -363.905763 29.066 -1658.097151 -1668.430342 -1677.913885 -1544.355497 14114 gdb_14115 NC(=O)C12CC1CO2 3.89449 1.884190 1.450550 2.6624 62.06 -0.2414 0.0163 0.2577 853.0435 0.118966 -399.791497 -399.784114 -399.783170 -399.823163 27.590 -1470.069727 -1478.768257 -1487.065808 -1369.304959 14115 gdb_14116 NC(=O)C12CC1OC2 4.05272 1.752160 1.379370 3.0254 61.79 -0.2456 0.0160 0.2616 876.6083 0.118845 -399.785640 -399.778199 -399.777255 -399.817503 27.644 -1466.394407 -1475.056541 -1483.354092 -1365.753258 14116 gdb_14117 NC(=O)C12CCC1N2 4.01043 1.771100 1.389220 2.9241 65.31 -0.2396 0.0186 0.2582 893.0386 0.131889 -379.919561 -379.912151 -379.911207 -379.951265 28.095 -1538.160101 -1547.730241 -1556.620788 -1430.681614 14117 gdb_14118 NC(=O)C12CCC1O2 4.12997 1.771430 1.394090 2.3369 61.76 -0.2506 0.0076 0.2582 877.7635 0.118777 -399.798035 -399.790674 -399.789729 -399.829690 27.655 -1474.172381 -1482.884716 -1491.181640 -1373.400710 14118 gdb_14119 NC(=O)C12CN1CC2 3.93519 1.765900 1.475820 2.4864 64.80 -0.2405 0.0173 0.2578 875.0989 0.131884 -379.910993 -379.903698 -379.902753 -379.942597 27.811 -1532.783604 -1542.425907 -1551.315827 -1425.242366 14119 gdb_14120 [O-]C(=O)C12CC1C[NH2+]2 3.88251 1.865470 1.438750 4.9435 61.61 -0.2540 0.0030 0.2570 853.9875 0.120440 -399.794593 -399.787808 -399.786864 -399.825691 25.822 -1472.012495 -1481.086275 -1489.383826 -1370.891302 14120 gdb_14121 [O-]C(=O)C12CC1[NH2+]C2 3.91449 1.799850 1.417900 13.1766 62.61 -0.1795 -0.0181 0.1614 863.1813 0.119887 -399.730154 -399.723043 -399.722099 -399.761907 26.270 -1431.576442 -1440.445654 -1448.743206 -1330.866268 14121 gdb_14122 CC(C)C12CC1CC2 3.54149 1.567070 1.335230 0.3355 81.74 -0.2426 0.0840 0.3266 1047.3219 0.200103 -313.051614 -313.043004 -313.042059 -313.084457 33.320 -2054.223503 -2068.373830 -2080.821727 -1908.219101 14122 gdb_14123 CC(C)C12CC1CO2 3.58320 1.659380 1.393880 1.5391 74.73 -0.2290 0.0841 0.3130 986.8621 0.176162 -348.970026 -348.961714 -348.960770 -349.002529 31.768 -1866.693065 -1879.252658 -1890.515190 -1733.590249 14123 gdb_14124 CC(C)C12CC1OC2 3.69094 1.554160 1.333660 1.9440 74.17 -0.2281 0.0716 0.2997 1009.8310 0.176047 -348.964882 -348.956526 -348.955581 -348.997600 31.759 -1863.465159 -1875.997141 -1887.259045 -1730.497257 14124 gdb_14125 CC(C)C12CCC1O2 3.56598 1.562050 1.416490 1.7754 74.48 -0.2441 0.0814 0.3255 1000.6743 0.175862 -348.978939 -348.970507 -348.969563 -349.011713 31.944 -1872.286053 -1884.770345 -1896.032876 -1739.353292 14125 gdb_14126 CC(O)C12CC1CC2 3.67294 1.586640 1.342640 1.2408 74.72 -0.2451 0.0746 0.3197 1001.1591 0.176808 -348.977497 -348.969193 -348.968249 -349.009954 32.015 -1871.381185 -1883.945798 -1895.208329 -1738.249503 14126 gdb_14127 CC(O)C12CC1CO2 3.70171 1.686930 1.396770 0.9675 67.67 -0.2332 0.0731 0.3063 941.4753 0.152620 -384.894489 -384.886388 -384.885444 -384.926878 30.590 -1682.959685 -1693.873949 -1703.950489 -1562.900271 14127 gdb_14128 CC(O)C12CC1OC2 3.83508 1.574690 1.337450 2.2620 67.23 -0.2320 0.0690 0.3010 964.3239 0.152625 -384.890125 -384.882032 -384.881087 -384.922629 30.501 -1680.221236 -1691.140520 -1701.216432 -1560.233985 14128 gdb_14129 CC(O)C12CCC1N2 3.61382 1.572930 1.415990 2.1830 71.03 -0.2480 0.0692 0.3172 973.3128 0.165295 -365.021559 -365.013284 -365.012340 -365.054184 31.277 -1750.426315 -1762.119946 -1772.789481 -1623.777429 14129 gdb_14130 CC(O)C12CCC1O2 3.69987 1.576480 1.418060 1.4701 67.44 -0.2490 0.0666 0.3156 957.5120 0.152240 -384.902607 -384.894358 -384.893414 -384.935238 30.827 -1688.053803 -1698.875196 -1708.951736 -1568.146246 14130 gdb_14131 CC(O)C12CN1CC2 3.56762 1.593460 1.452750 2.0735 70.58 -0.2331 0.0607 0.2939 959.4880 0.165111 -365.014643 -365.006382 -365.005438 -365.047446 31.203 -1746.086463 -1757.788878 -1768.458414 -1619.549273 14131 gdb_14132 CN(C)C12CC1OC2 3.85342 1.596010 1.445360 2.0879 71.30 -0.2097 0.0735 0.2832 955.4481 0.164370 -364.993000 -364.984793 -364.983849 -365.025790 30.804 -1732.505286 -1744.241587 -1754.911122 -1605.959938 14132 gdb_14133 CC1CC11CC=CC1 4.08698 1.544770 1.349350 0.1525 79.93 -0.2310 0.0329 0.2639 1001.7731 0.177783 -311.873530 -311.865712 -311.864768 -311.906005 30.323 -1942.816810 -1955.687019 -1966.949551 -1809.952447 14133 gdb_14134 CC1CC11CN=CO1 4.29344 1.629290 1.432450 1.8924 68.55 -0.2331 0.0251 0.2582 918.5626 0.142763 -363.865031 -363.857640 -363.856696 -363.896828 27.707 -1652.546207 -1663.017449 -1672.500993 -1538.748704 14134 gdb_14135 CC1OC11CC=CC1 4.50528 1.553650 1.343790 1.7389 72.78 -0.2424 0.0255 0.2678 966.7874 0.153474 -347.805290 -347.797687 -347.796743 -347.837292 28.975 -1763.662363 -1774.889754 -1784.966293 -1643.616126 14135 gdb_14136 OC1CC11CC=CC1 3.96461 1.631950 1.413620 1.3501 72.85 -0.2311 0.0335 0.2646 933.4887 0.154285 -347.796408 -347.788925 -347.787980 -347.828288 29.078 -1758.088828 -1769.391520 -1779.467432 -1637.966035 14136 gdb_14137 OC1CC11CN=CO1 4.37822 1.682710 1.466040 2.9387 61.54 -0.2360 0.0238 0.2597 860.6149 0.119202 -399.786126 -399.779075 -399.778131 -399.817521 26.440 -1466.699376 -1475.606239 -1483.903790 -1365.764553 14137 gdb_14138 CC1CC11CCC=C1 4.09601 1.528470 1.339950 0.2050 81.89 -0.2148 0.0311 0.2460 1011.6172 0.177965 -311.875491 -311.867617 -311.866672 -311.907717 30.472 -1944.047355 -1956.882424 -1968.144328 -1811.026742 14138 gdb_14139 CC1CC11COC=N1 4.26546 1.623650 1.423320 1.4905 69.56 -0.2268 0.0231 0.2499 920.7621 0.143010 -363.866516 -363.859148 -363.858204 -363.898236 27.636 -1653.478057 -1663.963733 -1673.447276 -1539.632237 14139 gdb_14140 CC1CC11OCC=C1 4.12295 1.664290 1.445150 1.2975 75.66 -0.2070 0.0177 0.2247 935.5984 0.153491 -347.795501 -347.787849 -347.786905 -347.827442 29.092 -1757.519677 -1768.716320 -1778.792860 -1637.435162 14140 gdb_14141 CC1NC11CCC=C1 4.30606 1.531060 1.334690 1.3047 78.85 -0.2181 0.0190 0.2370 993.6677 0.166661 -327.921868 -327.914134 -327.913190 -327.953987 29.641 -1824.545168 -1836.578908 -1847.248444 -1697.834786 14141 gdb_14142 CC1OC11CCC=C1 4.39452 1.546380 1.338580 1.8951 74.49 -0.2369 0.0139 0.2508 975.7916 0.153758 -347.807124 -347.799400 -347.798456 -347.839791 28.983 -1764.813214 -1775.964677 -1786.041216 -1645.184271 14142 gdb_14143 OC1CC11CCC=C1 3.99629 1.609080 1.395000 1.2313 74.61 -0.2174 0.0282 0.2456 944.8899 0.154438 -347.797559 -347.790005 -347.789061 -347.829416 29.211 -1758.811091 -1770.069230 -1780.145769 -1638.673865 14143 gdb_14144 OC1CC11COC=N1 4.37044 1.679090 1.456260 1.8340 62.33 -0.2295 0.0205 0.2500 862.1944 0.119550 -399.788610 -399.781586 -399.780642 -399.819928 26.335 -1468.258108 -1477.181914 -1485.479465 -1367.274968 14144 gdb_14145 OC1CC11OCC=C1 4.18115 1.742110 1.485000 2.6988 67.91 -0.2165 0.0082 0.2247 871.9330 0.130176 -383.717038 -383.709883 -383.708939 -383.748326 27.600 -1571.950206 -1581.680988 -1590.571535 -1464.570865 14145 gdb_14146 CC1CC11CCCC1 3.85755 1.478800 1.285850 0.1400 81.94 -0.2527 0.0902 0.3429 1068.0040 0.201884 -313.080525 -313.072365 -313.071421 -313.113322 31.845 -2072.365415 -2086.798122 -2099.246646 -1926.332148 14146 gdb_14147 CC1CC11CCCO1 4.05555 1.538710 1.341590 1.3289 75.23 -0.2239 0.0888 0.3126 1009.8840 0.177716 -349.002372 -348.994363 -348.993419 -349.035273 30.443 -1886.990472 -1899.740199 -1911.002731 -1754.137404 14147 gdb_14148 CC1CC11CCOC1 4.00705 1.494880 1.310680 1.5617 74.68 -0.2463 0.0908 0.3372 1017.9998 0.178045 -348.998396 -348.990448 -348.989504 -349.031031 30.173 -1884.495496 -1897.283502 -1908.546033 -1751.475510 14148 gdb_14149 CC1CC11COCO1 4.27259 1.561200 1.366180 1.3725 67.84 -0.2420 0.0863 0.3283 960.0355 0.153831 -384.923596 -384.915801 -384.914856 -384.956275 28.733 -1701.224590 -1712.330871 -1722.406783 -1581.347153 14149 gdb_14150 CC1NC11CCOC1 4.27143 1.483480 1.301180 1.5877 71.20 -0.2373 0.0760 0.3133 1003.0032 0.166659 -365.043029 -365.035216 -365.034271 -365.075495 29.393 -1763.898934 -1775.882473 -1786.551381 -1637.150273 14150 gdb_14151 CC1OC11CCCC1 4.23116 1.483730 1.283850 1.7593 74.76 -0.2502 0.0811 0.3313 1032.4001 0.177608 -349.012883 -349.004907 -349.003963 -349.045444 30.484 -1893.586219 -1906.356654 -1917.619186 -1760.519798 14151 gdb_14152 CC1OC11CCOC1 4.43227 1.491780 1.302240 2.4916 67.51 -0.2455 0.0810 0.3266 985.7096 0.153789 -384.928827 -384.921116 -384.920171 -384.961059 28.777 -1704.507089 -1715.666082 -1725.741994 -1584.349156 14152 gdb_14153 CN1CC11CCOC1 4.08125 1.563520 1.372110 1.9889 71.55 -0.2296 0.0850 0.3146 970.3036 0.166269 -365.032146 -365.024422 -365.023478 -365.064395 29.243 -1757.069753 -1769.109141 -1779.778676 -1630.184923 14153 gdb_14154 OC1CC11CCCC1 3.79189 1.552470 1.335040 1.1895 74.81 -0.2511 0.0804 0.3314 999.9390 0.178329 -349.003603 -348.995732 -348.994788 -349.036189 30.620 -1887.762935 -1900.599259 -1911.861791 -1754.712202 14154 gdb_14155 OC1CC11CCCO1 3.79709 1.627540 1.451830 0.8305 67.94 -0.2282 0.0798 0.3080 931.7690 0.154312 -384.924964 -384.917318 -384.916373 -384.957189 29.136 -1702.083022 -1713.282803 -1723.358715 -1581.920696 14155 gdb_14156 OC1CC11CCOC1 3.83685 1.613460 1.389510 2.4868 67.77 -0.2406 0.0749 0.3155 938.3562 0.154283 -384.921462 -384.913707 -384.912763 -384.954298 29.019 -1699.885485 -1711.016868 -1721.093407 -1580.106568 14156 gdb_14157 OC1CC11COCO1 3.99838 1.654800 1.471330 2.2218 60.73 -0.2442 0.0704 0.3146 884.1563 0.130374 -420.845534 -420.838115 -420.837171 -420.877609 27.443 -1515.906749 -1525.471241 -1534.361789 -1408.765235 14157 gdb_14158 CC1(C)C2CC1C=C2 3.26544 2.242620 1.821290 0.1861 78.73 -0.2209 0.0163 0.2372 837.9975 0.177812 -311.836593 -311.829253 -311.828309 -311.867371 30.371 -1919.638510 -1932.808669 -1944.071200 -1785.709264 14158 gdb_14159 CC1(C)C2OC1C=C2 3.35631 2.299510 1.844840 1.8022 71.00 -0.2320 -0.0004 0.2316 800.7802 0.153406 -347.757901 -347.750744 -347.749800 -347.788536 29.100 -1733.925339 -1745.432599 -1755.509138 -1613.021297 14159 gdb_14160 CC1(O)C2CC1C=C2 3.40076 2.287150 1.878350 1.2847 71.54 -0.2364 0.0034 0.2398 789.1559 0.154548 -347.773434 -347.766535 -347.765591 -347.803839 28.754 -1743.672436 -1755.341593 -1765.418133 -1622.624067 14160 gdb_14161 CC1(O)C2NC1C=C2 3.45265 2.326400 1.895310 0.7931 68.03 -0.2119 0.0089 0.2208 769.6452 0.142703 -363.809196 -363.802144 -363.801200 -363.839749 28.537 -1617.509242 -1628.193210 -1637.676753 -1502.931118 14161 gdb_14162 CC1(O)C2OC1C=C2 3.49621 2.340590 1.898320 1.9555 64.12 -0.2333 0.0042 0.2375 754.9353 0.129609 -383.688225 -383.681207 -383.680262 -383.718809 28.020 -1553.869789 -1563.686540 -1572.576460 -1446.048682 14162 gdb_14163 CC1(C)C2CC1CC2 3.09083 2.134670 1.772950 0.0600 80.93 -0.2745 0.0838 0.3583 886.7775 0.202394 -313.066136 -313.058551 -313.057606 -313.097208 31.410 -2063.336188 -2078.129713 -2090.577609 -1916.220468 14163 gdb_14164 CC1(C)C2CC1OC2 3.20390 2.213800 1.806040 1.6046 73.84 -0.2341 0.0877 0.3217 841.2512 0.178131 -348.984548 -348.977143 -348.976199 -349.015520 30.026 -1875.805751 -1888.934494 -1900.197026 -1741.742218 14164 gdb_14165 CC1(C)C2CCC1O2 3.18782 2.179690 1.795080 1.6613 73.60 -0.2424 0.0858 0.3282 849.5337 0.178008 -348.992131 -348.984696 -348.983751 -349.023090 30.167 -1880.564152 -1893.674070 -1904.935974 -1746.492461 14165 gdb_14166 CC1(O)C2CC1CC2 3.19232 2.197200 1.836730 1.3697 73.92 -0.2523 0.0731 0.3254 836.3958 0.178530 -349.000665 -348.993286 -348.992342 -349.031457 30.400 -1885.919314 -1899.064372 -1910.326904 -1751.742829 14166 gdb_14167 CC1(O)C2CC1OC2 3.32399 2.269180 1.869020 1.5786 66.46 -0.2404 0.0799 0.3203 791.3143 0.155014 -384.919861 -384.912971 -384.912027 -384.950319 28.347 -1698.880844 -1710.555021 -1720.631561 -1577.609709 14167 gdb_14168 CC1(O)C2CCC1O2 3.27104 2.210750 1.827540 1.6332 66.21 -0.2483 0.0818 0.3302 804.4369 0.154615 -384.922172 -384.915132 -384.914188 -384.952815 28.685 -1700.331017 -1711.911068 -1721.987607 -1579.175972 14168 gdb_14169 CC1(C)C2CC=CC12 3.73192 1.709340 1.689450 0.1574 79.89 -0.2203 0.0233 0.2436 910.6722 0.177632 -311.875653 -311.867947 -311.867003 -311.906860 30.864 -1944.149011 -1957.089502 -1968.352033 -1810.488967 14169 gdb_14170 CC1(C)C2OC=NC12 3.96069 1.835400 1.782520 1.5802 67.43 -0.2353 0.0157 0.2510 828.2886 0.142433 -363.863275 -363.855896 -363.854952 -363.894478 28.155 -1651.444301 -1661.923074 -1671.406617 -1537.274058 14170 gdb_14171 CC1(O)C2CC=CC12 3.80395 1.725570 1.709040 1.2099 72.59 -0.2160 0.0204 0.2364 864.9190 0.153913 -347.800764 -347.793354 -347.792410 -347.831700 29.738 -1760.822257 -1772.170757 -1782.247297 -1640.107096 14171 gdb_14172 CC1(O)C2OC=NC12 4.03901 1.851560 1.803350 2.2885 60.12 -0.2357 0.0108 0.2466 784.2333 0.118688 -399.785742 -399.778685 -399.777741 -399.816632 26.993 -1466.458413 -1475.361510 -1483.659062 -1365.206698 14172 gdb_14173 CC1(C)C2CCCC12 3.44730 1.628390 1.614140 0.1494 81.35 -0.2512 0.0805 0.3317 973.9430 0.201525 -313.080648 -313.072295 -313.071350 -313.112845 32.488 -2072.442599 -2086.754197 -2099.202093 -1926.032826 14173 gdb_14174 CC1(C)C2CCOC12 3.74315 1.648270 1.628720 1.4121 74.61 -0.2295 0.0858 0.3153 930.5108 0.177404 -348.999571 -348.991534 -348.990590 -349.031482 30.906 -1885.232819 -1897.964976 -1909.227508 -1751.758517 14174 gdb_14175 CC1(C)C2COCC12 3.63535 1.706530 1.659540 1.4843 74.58 -0.2425 0.0851 0.3276 914.0268 0.177809 -349.003558 -348.995690 -348.994746 -349.035074 30.664 -1887.734697 -1900.572904 -1911.835435 -1754.012529 14175 gdb_14176 CC1(C)C2OCOC12 3.91968 1.711610 1.682050 1.1363 67.49 -0.2424 0.0953 0.3376 878.0870 0.153181 -384.920441 -384.912612 -384.911668 -384.952233 29.398 -1699.244799 -1710.329745 -1720.406285 -1578.810761 14176 gdb_14177 CC1(O)C2CCCC12 3.50233 1.645580 1.631520 1.3841 74.05 -0.2396 0.0746 0.3142 927.0893 0.177699 -349.005920 -348.997839 -348.996895 -349.037867 31.422 -1889.216873 -1901.921421 -1913.183952 -1755.765162 14177 gdb_14178 CC1(O)C2CCOC12 3.81850 1.663430 1.640740 0.4669 67.19 -0.2248 0.0743 0.2991 884.7699 0.153588 -384.923963 -384.916219 -384.915275 -384.955567 29.827 -1701.454885 -1712.593170 -1722.669710 -1580.902876 14178 gdb_14179 CC1(O)C2COCC12 3.69978 1.725610 1.680630 1.2630 67.28 -0.2437 0.0769 0.3206 866.7114 0.153976 -384.928108 -384.920507 -384.919562 -384.959385 29.598 -1704.055910 -1715.283929 -1725.359841 -1583.298706 14179 gdb_14180 CC1(O)C2OCOC12 3.99656 1.728280 1.701900 1.1697 60.13 -0.2381 0.0703 0.3084 831.8939 0.129473 -420.843670 -420.836157 -420.835213 -420.875157 28.247 -1514.737073 -1524.242579 -1533.133126 -1407.226583 14180 gdb_14181 CC12CC3C1CC23C 2.64924 2.224690 2.106130 0.2735 79.60 -0.2692 0.0945 0.3637 844.2140 0.176744 -311.810612 -311.803032 -311.802088 -311.841693 30.415 -1903.335198 -1916.354755 -1927.617287 -1769.596088 14181 gdb_14182 CC12CC3C1CC23O 2.69337 2.289480 2.164820 1.1087 72.13 -0.2518 0.0799 0.3317 796.2461 0.153411 -347.737598 -347.730334 -347.729390 -347.768388 29.148 -1721.185023 -1732.625140 -1742.701680 -1600.378246 14182 gdb_14183 CC12CC3C1OC23C 2.76410 2.268470 2.098290 1.7352 71.80 -0.2253 0.0880 0.3134 808.1773 0.152441 -347.728240 -347.720800 -347.719856 -347.759309 29.244 -1715.312794 -1726.642469 -1736.719009 -1594.681092 14183 gdb_14184 CC12CC3N1CC23O 2.78182 2.301010 2.179160 1.4917 68.64 -0.2403 0.0743 0.3146 775.5972 0.141649 -363.773962 -363.766769 -363.765825 -363.804744 28.445 -1595.399589 -1605.995079 -1615.478622 -1480.965166 14184 gdb_14185 CC12CN3C1CC23C 2.74827 2.230760 2.118840 1.9112 75.76 -0.2235 0.0902 0.3137 823.8801 0.165031 -327.844398 -327.836898 -327.835953 -327.875453 29.738 -1775.932046 -1788.112623 -1798.781531 -1648.553994 14185 gdb_14186 CC12NC3C1NC23C 2.78548 2.247020 2.108570 1.5507 72.10 -0.2188 0.0777 0.2966 805.2318 0.153992 -343.882981 -343.875626 -343.874682 -343.913966 28.994 -1651.539055 -1662.921440 -1672.997980 -1530.494451 14186 gdb_14187 CC12NC3C1OC23C 2.85093 2.245630 2.088320 1.7029 68.12 -0.2309 0.0689 0.2998 792.1170 0.140942 -363.762078 -363.754752 -363.753808 -363.793092 28.550 -1587.942272 -1598.454303 -1607.937847 -1473.653431 14187 gdb_14188 CC12OC3C1CC23O 2.82761 2.312410 2.138580 2.4831 64.44 -0.2255 0.0716 0.2972 763.3571 0.128850 -383.652205 -383.645019 -383.644075 -383.683070 28.071 -1531.266915 -1540.978244 -1549.868791 -1423.622138 14188 gdb_14189 CC12OC3C1OC23C 2.91515 2.245730 2.089030 0.6617 64.44 -0.2389 0.0640 0.3030 777.2086 0.127771 -383.640796 -383.633497 -383.632552 -383.671835 28.129 -1524.107664 -1533.748085 -1542.638005 -1416.572075 14189 gdb_14190 OC12CC3C1CC23O 2.80935 2.248230 2.198860 0.9309 64.52 -0.2328 0.0619 0.2947 755.6654 0.130008 -383.663401 -383.656408 -383.655464 -383.693981 27.928 -1538.292505 -1548.124944 -1557.015491 -1430.468889 14190 gdb_14191 CC12CC3C(C1)OC23 3.57404 2.264080 2.051670 1.6405 70.30 -0.2344 0.0870 0.3214 765.5250 0.155631 -347.768069 -347.761798 -347.760854 -347.797971 26.249 -1740.305850 -1752.369083 -1762.445623 -1618.941845 14191 gdb_14192 CC12CC3C(CC13)C2 3.48324 2.209210 2.025910 0.0653 78.04 -0.2656 0.0967 0.3624 804.4636 0.179698 -311.846470 -311.840008 -311.839064 -311.876445 27.616 -1925.836416 -1939.557528 -1950.820059 -1791.403281 14192 gdb_14193 CC12CC3C(CC13)O2 3.57651 2.356240 2.104430 1.4176 71.00 -0.2373 0.0953 0.3326 755.6848 0.155311 -347.771158 -347.764868 -347.763924 -347.801037 26.416 -1742.244226 -1754.295536 -1764.372075 -1620.865787 14193 gdb_14194 CC12CC3CC1C3O2 3.71599 2.219860 2.091220 1.5093 70.42 -0.2362 0.0952 0.3313 763.1399 0.155573 -347.772533 -347.766260 -347.765316 -347.802419 26.314 -1743.107050 -1755.169028 -1765.245568 -1621.733005 14194 gdb_14195 CC12CC3NC1C3O2 3.78235 2.240740 2.102750 1.6771 66.83 -0.2290 0.0794 0.3084 742.3663 0.144194 -363.813655 -363.807498 -363.806554 -363.843497 25.561 -1620.307304 -1631.552893 -1641.036436 -1505.283022 14195 gdb_14196 CC12CC3OC1C3N2 3.69736 2.271900 2.086780 1.6060 66.81 -0.2307 0.0744 0.3051 743.0624 0.144176 -363.811681 -363.805534 -363.804590 -363.841511 25.563 -1619.068601 -1630.320465 -1639.804009 -1504.036789 14196 gdb_14197 CC12CC3OC1C3O2 3.81499 2.271810 2.115060 0.5219 63.01 -0.2400 0.0717 0.3117 724.9866 0.131244 -383.692346 -383.686260 -383.685315 -383.722159 24.989 -1556.455753 -1566.857343 -1575.747263 -1448.150837 14197 gdb_14198 CC12CN3C(CC13)C2 3.60242 2.226900 2.057380 1.6565 74.10 -0.2224 0.0905 0.3129 782.1837 0.168112 -327.881191 -327.874824 -327.873879 -327.911130 26.817 -1799.019985 -1811.911530 -1822.580438 -1670.941633 14198 gdb_14199 OC12CC3C(C1)OC23 3.62291 2.324900 2.104740 2.5561 62.78 -0.2375 0.0698 0.3072 717.1154 0.131938 -383.691659 -383.685621 -383.684677 -383.721383 25.143 -1556.024655 -1566.456364 -1575.346912 -1447.663891 14199 gdb_14200 OC12CC3C(CC13)C2 3.52756 2.267060 2.077650 1.2826 70.54 -0.2477 0.0788 0.3266 755.7730 0.156084 -347.771617 -347.765394 -347.764450 -347.801399 26.508 -1742.532252 -1754.625606 -1764.702145 -1621.092945 14200 gdb_14201 OC12CC3C1CN3C2 3.65732 2.301300 2.109020 1.1294 66.78 -0.2163 0.0678 0.2842 731.0648 0.144454 -363.797131 -363.791006 -363.790061 -363.826881 25.696 -1609.938345 -1621.204014 -1630.686931 -1494.856332 14201 gdb_14202 OC12CN3C(CC13)C2 3.63602 2.288940 2.111400 2.0380 66.76 -0.2240 0.0711 0.2951 733.4896 0.144480 -363.806075 -363.799929 -363.798984 -363.835859 25.701 -1615.550786 -1626.803277 -1636.286193 -1500.490108 14202 gdb_14203 CC12C3CC1CC23O 2.72960 2.416520 1.847090 0.9186 71.76 -0.2297 0.0811 0.3108 821.9874 0.153971 -347.755424 -347.748111 -347.747167 -347.786358 29.100 -1732.370999 -1743.780368 -1753.856907 -1611.654583 14203 gdb_14204 CC12C3CN1CC23O 2.81115 2.459480 1.887270 1.9989 68.10 -0.2153 0.0730 0.2883 794.7956 0.142316 -363.784464 -363.777281 -363.776337 -363.815313 28.266 -1601.989689 -1612.591453 -1622.074997 -1487.597308 14204 gdb_14205 CC12C3OC1CC23O 2.76326 2.474220 1.851080 0.8720 64.00 -0.2158 0.0704 0.2862 787.1794 0.129743 -383.667613 -383.660502 -383.659558 -383.698479 27.733 -1540.935573 -1550.693966 -1559.584513 -1433.291424 14205 gdb_14206 CC12CC3CC1C23C 2.68969 2.359460 1.806320 0.4674 79.21 -0.2279 0.0937 0.3215 870.2627 0.177482 -311.833241 -311.825591 -311.824647 -311.864496 30.318 -1917.535100 -1930.510731 -1941.773262 -1783.905176 14206 gdb_14207 CC12CC3CC1C23O 2.78920 2.371690 1.845400 1.1378 71.70 -0.2286 0.0739 0.3025 823.0710 0.154027 -347.752653 -347.745380 -347.744436 -347.783521 29.068 -1730.632171 -1742.066640 -1752.143180 -1609.874340 14207 gdb_14208 CC12CC3CN1C23C 2.72246 2.460610 1.850760 1.6047 75.50 -0.2262 0.0931 0.3193 841.6992 0.165658 -327.876387 -327.868831 -327.867886 -327.907593 29.596 -1796.005432 -1808.150868 -1818.819776 -1668.722134 14208 gdb_14209 CC12CC3OC1C23C 2.71531 2.417890 1.810150 2.0144 71.48 -0.2205 0.0805 0.3010 835.6887 0.153193 -347.746420 -347.738942 -347.737998 -347.777648 29.005 -1726.720908 -1738.026738 -1748.103277 -1606.188979 14209 gdb_14210 CC12CC3OC1C23O 2.82101 2.428260 1.850640 0.9790 64.11 -0.2233 0.0667 0.2900 787.9022 0.129828 -383.666396 -383.659343 -383.658399 -383.697179 27.660 -1540.171895 -1549.966683 -1558.857230 -1432.475663 14210 gdb_14211 CC12CN3CC1C23C 2.78849 2.390240 1.845080 1.7666 75.36 -0.2160 0.0891 0.3051 842.7930 0.165769 -327.862975 -327.855422 -327.854478 -327.894195 29.542 -1787.589281 -1799.736600 -1810.406136 -1660.314768 14211 gdb_14212 CC12OC3CC1C23C 2.69815 2.493540 1.828510 1.8249 71.72 -0.2209 0.0907 0.3116 831.5081 0.153177 -347.750848 -347.743379 -347.742435 -347.782055 29.033 -1729.499518 -1740.810995 -1750.887534 -1608.954411 14212 gdb_14213 CC12OC3CC1C23O 2.77782 2.521000 1.863180 2.4083 64.46 -0.2282 0.0667 0.2949 784.8020 0.129727 -383.670190 -383.663111 -383.662167 -383.700991 27.751 -1542.552664 -1552.331137 -1561.221684 -1434.867727 14213 gdb_14214 OC12CC3CC1C23O 2.80285 2.438980 1.879460 2.1771 64.30 -0.2262 0.0701 0.2964 777.3515 0.130426 -383.672185 -383.665256 -383.664312 -383.702681 27.889 -1543.804544 -1553.677143 -1562.567691 -1435.928217 14214 gdb_14215 OC12CC3NC1C23O 2.82516 2.468400 1.886610 1.7923 60.56 -0.2087 0.0653 0.2740 757.5321 0.119195 -399.703559 -399.696793 -399.695849 -399.733952 27.113 -1414.887840 -1423.973543 -1432.271095 -1313.324254 14215 gdb_14216 OC12CC3OC1C23O 2.84023 2.497110 1.885350 0.6449 56.69 -0.2180 0.0607 0.2786 742.0311 0.106238 -419.585052 -419.578369 -419.577425 -419.615420 26.456 -1352.794570 -1361.043803 -1368.748359 -1257.952860 14216 gdb_14217 CC12CC3C1C2C3=O 4.66411 1.786380 1.600040 3.6916 68.78 -0.2340 0.0104 0.2444 836.2630 0.130660 -346.580343 -346.573623 -346.572679 -346.610915 26.465 -1622.848716 -1632.853092 -1641.743639 -1515.276103 14217 gdb_14218 CC12CC3C1N2C3=O 4.55111 1.896770 1.689810 4.3152 64.84 -0.2463 0.0042 0.2505 797.2551 0.118932 -362.628118 -362.621515 -362.620571 -362.658623 25.610 -1504.223787 -1513.412401 -1521.709953 -1402.986505 14218 gdb_14219 CC12CC3N1C2C3=O 4.86500 1.818370 1.619080 3.3099 65.45 -0.2469 -0.0126 0.2343 812.8012 0.119130 -362.628066 -362.621472 -362.620528 -362.658565 25.503 -1504.191156 -1513.385418 -1521.682970 -1402.950109 14219 gdb_14220 CC12CN3C1C2C3=O 4.85220 1.822570 1.664560 4.5671 64.97 -0.2419 0.0017 0.2436 804.2879 0.119004 -362.616781 -362.610181 -362.609237 -362.647318 25.527 -1497.109717 -1506.300214 -1514.597766 -1395.892515 14220 gdb_14221 CC12OC3C1C2C3=O 4.97337 1.820470 1.659160 3.8020 61.31 -0.2285 -0.0033 0.2252 790.9312 0.106122 -382.491045 -382.484517 -382.483573 -382.521503 25.227 -1430.480184 -1438.827309 -1446.531864 -1335.950973 14221 gdb_14222 OC12CC3C1C2C3=O 4.76933 1.807710 1.625680 2.6457 61.48 -0.2387 0.0048 0.2435 785.8828 0.107071 -382.502218 -382.495868 -382.494924 -382.532419 25.233 -1437.491342 -1445.950163 -1453.654719 -1342.800862 14222 gdb_14223 OC12CN3C1C2C3=O 4.92340 1.854950 1.703490 3.7703 58.04 -0.2424 -0.0025 0.2399 751.7763 0.095538 -398.539154 -398.532975 -398.532031 -398.569253 24.188 -1312.064843 -1319.741788 -1326.853348 -1223.687731 14223 gdb_14224 CC12CC3C(O)C1N23 4.08060 1.803620 1.757160 1.4263 67.63 -0.2427 0.0641 0.3068 832.4749 0.142727 -363.808444 -363.801322 -363.800378 -363.839321 27.858 -1617.037355 -1627.677397 -1637.160941 -1502.662544 14224 gdb_14225 CC12CC3C1C2C3O 4.67583 1.700990 1.500510 1.8914 71.27 -0.2414 0.0812 0.3225 891.5206 0.154121 -347.753617 -347.746461 -347.745517 -347.784391 28.772 -1731.237090 -1742.744978 -1752.821517 -1610.420272 14225 gdb_14226 CC12OC3C1C2C3O 5.06938 1.733220 1.554130 0.4350 63.94 -0.2249 0.0718 0.2967 844.2067 0.129745 -383.667813 -383.660824 -383.659879 -383.698519 27.446 -1541.061075 -1550.896024 -1559.785944 -1433.316525 14226 gdb_14227 CC1C2C3C1CC23C 4.59359 1.681750 1.483870 0.2662 78.94 -0.2381 0.0977 0.3357 943.4843 0.177533 -311.829377 -311.821918 -311.820973 -311.860398 30.025 -1915.110405 -1928.205890 -1939.467794 -1781.333644 14227 gdb_14228 CC1C2C3C1CC23O 4.70099 1.700160 1.501740 1.1704 71.21 -0.2393 0.0811 0.3204 892.0951 0.153985 -347.751079 -347.743971 -347.743027 -347.781747 28.826 -1729.644472 -1741.182480 -1751.259020 -1608.761139 14228 gdb_14229 CC1C2C3C1OC23C 4.97525 1.702060 1.533520 1.6420 71.26 -0.2229 0.0874 0.3103 896.6120 0.153217 -347.746107 -347.738840 -347.737896 -347.777040 28.715 -1726.524498 -1737.962732 -1748.039271 -1605.807454 14229 gdb_14230 CC1C2C3N1CC23C 4.83383 1.707280 1.511500 1.7362 75.28 -0.2187 0.0850 0.3037 915.9367 0.165872 -327.859253 -327.851918 -327.850974 -327.890191 29.211 -1785.253692 -1797.537809 -1808.207344 -1657.802222 14230 gdb_14231 CC1C2C3N1CC23O 4.90677 1.736640 1.537360 0.9614 67.66 -0.2218 0.0671 0.2889 862.5357 0.142391 -363.780518 -363.773588 -363.772644 -363.811044 27.912 -1599.513538 -1610.274063 -1619.757606 -1484.918472 14231 gdb_14232 CC1C2CC3(C)C2N13 3.70099 1.876270 1.783090 1.4789 74.87 -0.2297 0.0959 0.3255 866.0634 0.165838 -327.871509 -327.864138 -327.863194 -327.902561 29.252 -1792.944443 -1805.205969 -1815.875504 -1665.564508 14232 gdb_14233 CC1C2N3C1CC23C 4.77658 1.718990 1.506720 1.6289 74.99 -0.2351 0.0922 0.3274 917.0642 0.166100 -327.881376 -327.874007 -327.873063 -327.912384 29.107 -1799.136074 -1811.398855 -1822.068390 -1671.728529 14233 gdb_14234 CN1C2C3C1CC23C 3.89524 1.824750 1.770140 0.9010 75.32 -0.2004 0.0943 0.2946 867.5688 0.165662 -327.859026 -327.851686 -327.850741 -327.890010 29.241 -1785.111248 -1797.392226 -1808.061134 -1657.688643 14234 gdb_14235 OC1C2C3C1CC23O 4.79000 1.718750 1.518150 0.9097 63.73 -0.2420 0.0751 0.3170 840.7025 0.130532 -383.675487 -383.668674 -383.667730 -383.705922 27.579 -1545.876579 -1555.821969 -1564.712517 -1437.961974 14235 gdb_14236 CC1CC2C(C)CC12 3.59664 1.512910 1.441230 0.1577 81.52 -0.2580 0.0826 0.3406 1029.3339 0.200983 -313.052059 -313.043892 -313.042948 -313.084267 32.203 -2054.502744 -2068.931058 -2081.379582 -1908.099874 14236 gdb_14237 CC1CC2C(C)OC12 3.35629 1.709020 1.648130 1.5762 74.44 -0.2367 0.0809 0.3176 932.3834 0.177231 -348.981147 -348.973267 -348.972323 -349.013186 30.468 -1873.671593 -1886.502270 -1897.764801 -1740.277612 14237 gdb_14238 CC1CC2C(O)CC12 3.62446 1.569520 1.491760 1.2909 74.32 -0.2479 0.0742 0.3221 965.6701 0.177566 -348.978207 -348.970318 -348.969374 -349.010176 30.919 -1871.826717 -1884.651745 -1895.914277 -1738.388810 14238 gdb_14239 CC1OC2C(C)OC12 3.31791 1.846050 1.829030 1.0127 67.46 -0.2432 0.0684 0.3116 857.0535 0.153246 -384.907969 -384.900396 -384.899452 -384.939606 28.837 -1691.418507 -1702.664095 -1712.740635 -1570.887205 14239 gdb_14240 CC1OC2C(O)CC12 3.28068 1.849330 1.766770 2.5764 66.77 -0.2440 0.0651 0.3092 856.1921 0.154257 -384.908738 -384.901385 -384.900441 -384.940544 28.630 -1691.901061 -1703.284702 -1713.361241 -1571.475809 14240 gdb_14241 CN1CC2C1CN2C 5.26288 1.448810 1.262810 1.3854 77.47 -0.2004 0.0877 0.2882 1036.4535 0.176920 -345.121438 -345.113373 -345.112428 -345.153554 30.481 -1800.830348 -1813.544308 -1824.806212 -1667.124496 14241 gdb_14242 OC1CC2C(O)CC12 2.84021 2.148290 2.034130 2.5037 66.61 -0.2427 0.0568 0.2995 797.4709 0.155151 -384.905250 -384.898223 -384.897279 -384.935984 28.623 -1689.712310 -1701.300518 -1711.377058 -1568.614368 14242 gdb_14243 CC1CC2C1CC2=O 4.02731 1.589880 1.436070 3.0544 71.64 -0.2360 -0.0162 0.2198 936.3143 0.153801 -347.801411 -347.793974 -347.793030 -347.833303 28.628 -1761.228255 -1772.559813 -1782.636352 -1641.112993 14243 gdb_14244 CC1CC2C1NC2=O 3.81727 1.714070 1.571840 3.8045 68.14 -0.2421 0.0309 0.2729 880.2699 0.143378 -363.874401 -363.867194 -363.866249 -363.905815 27.680 -1658.425966 -1669.012670 -1678.495586 -1544.388128 14244 gdb_14245 CC1CC2C1OC2=N 3.93679 1.745440 1.568410 2.7776 69.15 -0.2582 0.0269 0.2851 879.3421 0.143139 -363.851686 -363.844544 -363.843600 -363.883087 27.365 -1644.172099 -1654.799591 -1664.283135 -1530.126103 14245 gdb_14246 CC1CC2C1OC2=O 3.95506 1.752770 1.578970 4.1572 64.00 -0.2709 0.0090 0.2799 858.5442 0.131187 -383.756331 -383.749356 -383.748412 -383.787616 26.317 -1596.606917 -1606.450650 -1615.341198 -1489.225694 14246 gdb_14247 CC1CC2N1CC2=O 3.92347 1.698830 1.522940 2.4845 68.05 -0.2270 -0.0273 0.1997 888.7384 0.141994 -363.834146 -363.826843 -363.825898 -363.866043 27.765 -1633.165591 -1643.692055 -1653.174971 -1519.430840 14247 gdb_14248 CC1CN2C1CC2=O 3.46284 1.841660 1.723200 3.7730 67.78 -0.2382 -0.0005 0.2377 847.3476 0.142935 -363.855822 -363.848651 -363.847707 -363.887306 27.325 -1646.767476 -1657.376771 -1666.860314 -1532.773564 14248 gdb_14249 CC1NC2C1OC2=N 4.14237 1.741050 1.576250 3.4435 65.93 -0.2368 0.0193 0.2561 860.7780 0.131492 -379.887002 -379.879980 -379.879036 -379.918189 26.896 -1517.729035 -1527.542649 -1536.433196 -1409.926127 14249 gdb_14250 CC1NC2C1OC2=O 4.12493 1.754720 1.596060 4.8787 60.68 -0.2410 0.0019 0.2429 838.1239 0.119521 -399.791074 -399.784213 -399.783269 -399.822168 25.866 -1469.804291 -1478.830380 -1487.127932 -1368.680588 14250 gdb_14251 CC1OC2C1CC2=O 3.95998 1.695880 1.569720 3.7120 64.77 -0.2339 -0.0331 0.2008 867.7288 0.129697 -383.721572 -383.714358 -383.713413 -383.753268 27.108 -1574.795331 -1584.489090 -1593.379010 -1467.672015 14251 gdb_14252 CC1OC2C1NC2=N 3.86519 1.777840 1.672970 4.0834 66.50 -0.2342 0.0187 0.2530 843.4291 0.131224 -379.887235 -379.880137 -379.879193 -379.918461 27.176 -1517.875245 -1527.641168 -1536.531715 -1410.096809 14252 gdb_14253 CC1OC2C1NC2=O 3.92127 1.773210 1.667230 4.4194 61.33 -0.2399 0.0095 0.2494 826.4147 0.119166 -399.792897 -399.785935 -399.784991 -399.824083 26.175 -1470.948239 -1479.910951 -1488.208502 -1369.882267 14253 gdb_14254 CC1OC2C1OC2=N 4.03950 1.808160 1.662890 3.0683 62.38 -0.2605 0.0041 0.2646 824.8696 0.119021 -399.769577 -399.762727 -399.761783 -399.800659 25.805 -1456.314730 -1465.347722 -1473.645273 -1355.183497 14254 gdb_14255 CC1OC2C1OC2=O 4.03126 1.820650 1.681070 3.9967 57.21 -0.2623 -0.0140 0.2483 803.4957 0.107036 -419.672657 -419.665964 -419.665020 -419.703650 24.781 -1407.767496 -1416.010454 -1423.715010 -1313.317979 14255 gdb_14256 CN1CC2C1CC2=O 4.70466 1.574740 1.370390 3.2121 69.75 -0.2188 -0.0208 0.1981 931.5769 0.141696 -363.835673 -363.828300 -363.827356 -363.867398 27.784 -1634.123797 -1644.606335 -1654.089879 -1520.281115 14256 gdb_14257 OC1CC2C1CC2=O 4.17897 1.635630 1.462700 3.5747 64.67 -0.2365 -0.0150 0.2215 879.0571 0.130164 -383.727732 -383.720526 -383.719582 -383.759410 27.436 -1578.660787 -1588.359566 -1597.250113 -1471.526175 14257 gdb_14258 OC1CC2C1NC2=O 3.86753 1.789510 1.633770 4.2102 61.05 -0.2419 0.0278 0.2697 820.0654 0.119806 -399.798156 -399.791185 -399.790240 -399.829434 26.406 -1474.248309 -1483.205373 -1491.502297 -1373.240068 14258 gdb_14259 OC1CC2C1OC2=N 4.06181 1.797330 1.601880 1.6613 61.82 -0.2654 0.0166 0.2820 823.4852 0.119878 -399.776813 -399.770131 -399.769187 -399.807749 25.839 -1460.855385 -1469.993798 -1478.291350 -1359.632535 14259 gdb_14260 OC1CC2C1OC2=O 4.18807 1.752970 1.575760 5.1537 57.25 -0.2717 0.0091 0.2808 817.1413 0.107467 -419.675696 -419.668939 -419.667995 -419.706900 25.115 -1409.674496 -1417.877293 -1425.581849 -1315.357383 14260 gdb_14261 OC1CN2C1CC2=O 3.55948 1.921040 1.777740 4.0606 61.22 -0.2378 0.0000 0.2378 791.4338 0.119282 -399.780067 -399.773176 -399.772232 -399.811273 26.067 -1462.897299 -1471.904563 -1480.202115 -1361.843877 14261 gdb_14262 C1C2CC1C=CC=C2 3.12535 2.613070 1.821900 0.5618 77.88 -0.2065 -0.0272 0.1793 787.2530 0.157772 -310.667633 -310.661457 -310.660513 -310.697439 25.934 -1813.957209 -1826.080683 -1836.157222 -1692.788986 14262 gdb_14263 C1C2OC1C=CC=C2 3.25300 2.705900 1.881540 1.6250 70.52 -0.2209 -0.0468 0.1742 743.1907 0.133550 -346.587754 -346.581809 -346.580865 -346.617413 24.475 -1627.499185 -1637.989880 -1646.880428 -1519.353656 14263 gdb_14264 C1C2CC1C=CCC2 2.91592 2.465740 1.746480 0.3265 78.85 -0.2291 0.0231 0.2522 841.9110 0.180922 -311.867371 -311.860721 -311.859777 -311.897701 27.692 -1938.951982 -1952.555122 -1963.817653 -1804.741612 14264 gdb_14265 C1C2CC1C=CCO2 3.01885 2.610070 1.832010 1.2002 72.10 -0.2341 0.0144 0.2485 786.4123 0.156441 -347.784291 -347.777844 -347.776899 -347.814474 26.417 -1750.485301 -1762.438093 -1772.514005 -1629.297626 14265 gdb_14266 C1C2CC1N=COC2 3.09633 2.650070 1.864030 2.4492 68.42 -0.2399 0.0288 0.2687 760.4970 0.145321 -363.855633 -363.849210 -363.848266 -363.886288 25.180 -1646.648877 -1657.727548 -1667.211092 -1532.134760 14266 gdb_14267 C1C2CCC=CC1O2 3.04575 2.586040 1.816320 1.5253 71.61 -0.2369 0.0112 0.2481 791.5251 0.156963 -347.794320 -347.787921 -347.786977 -347.824510 26.122 -1756.778589 -1768.761501 -1778.838040 -1635.595306 14267 gdb_14268 C1C2CC1CC=CC2 2.82480 2.547010 1.736230 0.2075 79.34 -0.2341 0.0376 0.2717 843.1304 0.180654 -311.875313 -311.868677 -311.867733 -311.905620 27.634 -1943.935658 -1957.547583 -1968.810115 -1809.710856 14268 gdb_14269 C1C2CC1OC=NC2 3.04499 2.710770 1.874690 2.2282 68.14 -0.2408 0.0340 0.2748 757.7207 0.145351 -363.860219 -363.854006 -363.853061 -363.890251 25.130 -1649.526633 -1660.737081 -1670.219998 -1534.621578 14269 gdb_14270 C1C2CC=CCC1O2 2.94426 2.652260 1.802220 1.5339 72.07 -0.2355 0.0304 0.2660 794.3698 0.156672 -347.803174 -347.796788 -347.795843 -347.833309 26.122 -1762.334554 -1774.325623 -1784.401535 -1641.116758 14270 gdb_14271 C1C2CC1CCCC2 2.70629 2.394520 1.696580 0.0320 80.37 -0.2785 0.0783 0.3568 888.8628 0.204909 -313.078706 -313.071879 -313.070935 -313.109091 29.001 -2071.223976 -2086.493153 -2098.941676 -1923.677158 14271 gdb_14272 C1C2CC1COCC2 2.86924 2.479770 1.787830 1.1916 73.76 -0.2465 0.0789 0.3254 829.5628 0.180981 -348.998206 -348.991672 -348.990727 -349.028384 27.335 -1884.376269 -1898.051573 -1909.313477 -1749.814494 14272 gdb_14273 C1C2CC1OCCC2 2.78734 2.529190 1.773700 1.3262 73.63 -0.2365 0.0793 0.3158 833.5061 0.180713 -348.997056 -348.990472 -348.989528 -349.027253 27.653 -1883.654634 -1897.298562 -1908.561093 -1749.104781 14273 gdb_14274 C1C2CC1OCCO2 2.86855 2.673600 1.854210 0.4518 66.91 -0.2398 0.0754 0.3153 779.5799 0.156436 -384.914290 -384.907952 -384.907008 -384.944292 26.301 -1695.384991 -1707.405553 -1717.482093 -1573.827713 14274 gdb_14275 C1C2CC1OCOC2 2.96432 2.624780 1.874130 1.9741 66.60 -0.2500 0.0785 0.3285 774.8023 0.157073 -384.923139 -384.916898 -384.915954 -384.953095 25.814 -1700.937818 -1713.019249 -1723.095788 -1579.351674 14275 gdb_14276 C1C2CCCCC1O2 2.80149 2.512290 1.763250 1.5550 73.20 -0.2379 0.0798 0.3177 838.1026 0.180830 -349.008921 -349.002282 -349.001338 -349.039234 27.557 -1891.100028 -1904.709443 -1915.971975 -1756.622967 14276 gdb_14277 C1C2CCOCC1O2 2.96409 2.607660 1.861850 0.8665 66.57 -0.2393 0.0830 0.3223 779.6014 0.156867 -384.927259 -384.920906 -384.919961 -384.957367 25.917 -1703.523155 -1715.534305 -1725.610217 -1582.032393 14277 gdb_14278 CC1C2CC(=N)OC12 3.59189 1.815360 1.738670 2.9639 68.59 -0.2459 0.0270 0.2729 846.6922 0.143577 -363.871260 -363.864129 -363.863185 -363.902610 27.414 -1656.454960 -1667.089355 -1676.572899 -1542.376961 14278 gdb_14279 CC1C2CC(=O)CC12 3.32971 1.770860 1.706880 2.7931 70.61 -0.2386 -0.0147 0.2239 873.4052 0.154515 -347.829645 -347.822271 -347.821327 -347.861240 28.528 -1778.945344 -1790.316435 -1800.392974 -1658.643711 14279 gdb_14280 CC1C2CC(=O)CN12 3.47766 1.802110 1.737750 2.1309 67.14 -0.2251 -0.0232 0.2019 844.4888 0.142603 -363.864880 -363.857665 -363.856721 -363.896303 27.718 -1652.451453 -1663.033137 -1672.516680 -1538.419262 14280 gdb_14281 CC1C2CC(=O)NC12 3.59505 1.760420 1.695220 3.6646 67.63 -0.2349 0.0308 0.2658 855.5252 0.143903 -363.898988 -363.891758 -363.890814 -363.930410 27.804 -1673.854530 -1684.426801 -1693.910345 -1559.821712 14281 gdb_14282 CC1C2CC(=O)OC12 3.67060 1.798570 1.729750 4.1407 63.66 -0.2691 0.0108 0.2799 831.6387 0.131330 -383.774176 -383.767170 -383.766226 -383.805492 26.493 -1607.804815 -1617.629096 -1626.519643 -1500.443045 14282 gdb_14283 CC1C2NC(=O)NC12 3.65436 1.858340 1.760390 3.9197 63.63 -0.2288 0.0534 0.2822 817.0171 0.132637 -379.955651 -379.948463 -379.947519 -379.986924 27.445 -1560.806901 -1570.516348 -1579.406895 -1453.057958 14283 gdb_14284 CC1C2NC(=O)OC12 3.78670 1.865300 1.779230 4.7459 60.15 -0.2494 0.0486 0.2980 799.4153 0.120068 -399.832160 -399.825188 -399.824244 -399.863421 26.084 -1495.586125 -1504.542561 -1512.840113 -1394.567216 14284 gdb_14285 CC1C2OC(=N)OC12 3.84383 1.885750 1.808540 4.0771 61.57 -0.2477 0.0534 0.3011 796.8339 0.119545 -399.797963 -399.791102 -399.790158 -399.829164 25.742 -1474.127200 -1483.153290 -1491.450841 -1373.070641 14285 gdb_14286 CC1C2OC(=O)OC12 3.90335 1.886440 1.809590 4.8828 56.64 -0.2834 0.0373 0.3207 779.0398 0.107654 -419.706575 -419.699914 -419.698969 -419.737665 24.542 -1429.051346 -1437.314385 -1445.018313 -1334.662697 14286 gdb_14287 CN1C2CC(=O)CC12 3.51113 1.782130 1.761420 1.5845 67.48 -0.2340 -0.0217 0.2123 840.3654 0.142469 -363.862195 -363.854938 -363.853994 -363.893694 27.705 -1650.766591 -1661.321920 -1670.805463 -1536.782091 14287 gdb_14288 OC1C2CC(=N)OC12 3.74621 1.876480 1.828100 3.2222 61.36 -0.2462 0.0281 0.2743 787.5329 0.119831 -399.793451 -399.786570 -399.785626 -399.824576 26.175 -1471.295879 -1480.309419 -1488.606970 -1370.191629 14288 gdb_14289 OC1C2CC(=O)CC12 3.46370 1.851590 1.808420 3.5597 63.56 -0.2357 -0.0075 0.2282 809.8996 0.130993 -383.754563 -383.747571 -383.746627 -383.785764 27.126 -1595.497481 -1605.330547 -1614.221094 -1488.063547 14289 gdb_14290 OC1C2CC(=O)NC12 3.83728 1.776830 1.734460 3.4540 60.32 -0.2434 0.0238 0.2672 804.6424 0.119963 -399.820804 -399.813788 -399.812844 -399.852109 26.702 -1488.460133 -1497.388959 -1505.686510 -1387.468835 14290 gdb_14291 OC1C2CC(=O)OC12 3.77700 1.892850 1.842740 3.9755 56.49 -0.2658 0.0121 0.2780 766.2830 0.107761 -419.696963 -419.690317 -419.689373 -419.727848 25.137 -1423.019730 -1431.292181 -1438.996736 -1328.502441 14291 gdb_14292 OC1C2NC(=O)NC12 3.98177 1.844120 1.789500 3.6390 56.67 -0.2332 0.0529 0.2861 771.1828 0.108945 -415.876385 -415.869620 -415.868676 -415.907102 26.122 -1374.733540 -1382.930690 -1390.635245 -1279.750640 14292 gdb_14293 OC1C2NC(=O)OC12 3.87983 1.973060 1.890620 4.2551 52.96 -0.2534 0.0402 0.2936 735.0302 0.096564 -435.752968 -435.746386 -435.745442 -435.783755 24.609 -1309.559200 -1316.982631 -1324.094191 -1221.357790 14293 gdb_14294 OC1C2OC(=N)OC12 3.94635 1.979320 1.908440 3.7788 54.41 -0.2494 0.0441 0.2935 736.3144 0.095712 -435.716645 -435.709987 -435.709043 -435.747762 24.509 -1286.766190 -1294.141931 -1301.253491 -1198.771858 14294 gdb_14295 OC1C2OC(=O)OC12 4.00898 1.981150 1.912010 5.1769 49.67 -0.2807 0.0357 0.3163 718.6984 0.084067 -455.624796 -455.618532 -455.617588 -455.655336 23.167 -1241.401055 -1248.135481 -1254.654045 -1159.782214 14295 gdb_14296 CC1=CC2C(O)C2C1 3.68527 1.678660 1.632050 1.7440 73.06 -0.2191 0.0153 0.2345 898.6199 0.154321 -347.803892 -347.796412 -347.795468 -347.835193 29.368 -1762.785105 -1774.089680 -1784.166219 -1642.298985 14296 gdb_14297 CC1=NC2C(O)C2O1 3.89544 1.885350 1.803910 0.5423 60.94 -0.2371 0.0181 0.2552 798.5172 0.118743 -399.794369 -399.787032 -399.786087 -399.825988 26.880 -1471.871933 -1480.599328 -1488.896252 -1371.077672 14297 gdb_14298 CC1C2CC(C)=CC12 3.56347 1.621720 1.567220 0.2547 80.59 -0.2143 0.0281 0.2424 960.6781 0.177698 -311.879572 -311.871678 -311.870734 -311.911298 30.823 -1946.608219 -1959.430738 -1970.693270 -1813.273852 14298 gdb_14299 CC1C2OC(C)=NC12 3.78304 1.802430 1.713120 1.1684 68.20 -0.2331 0.0236 0.2567 860.6213 0.142447 -363.872759 -363.865197 -363.864253 -363.904531 28.146 -1657.395596 -1667.759535 -1677.243078 -1543.582406 14299 gdb_14300 CC1C2OC(N)=NC12 3.81932 1.841440 1.757710 1.4386 64.74 -0.2154 0.0536 0.2690 824.2292 0.132073 -379.928065 -379.920850 -379.919906 -379.959300 27.675 -1543.496437 -1553.188941 -1562.079489 -1435.723649 14300 gdb_14301 NC1=NC2C(O)C2O1 3.96281 1.918950 1.844040 2.1425 57.39 -0.2216 0.0446 0.2662 763.4485 0.108633 -415.849796 -415.843034 -415.842090 -415.880394 26.261 -1358.048703 -1366.247735 -1373.952291 -1262.991129 14301 gdb_14302 NC1C2OC(N)=NC12 3.88863 1.903250 1.826020 2.5745 60.63 -0.2229 0.0464 0.2693 783.3351 0.121277 -395.971644 -395.964541 -395.963597 -396.002824 27.175 -1422.238481 -1431.112086 -1439.409637 -1320.808554 14302 gdb_14303 CC1C2CC(C)CC12 3.36049 1.543930 1.501470 0.1618 81.03 -0.2540 0.0767 0.3307 1014.4169 0.201904 -313.077716 -313.069599 -313.068655 -313.109955 32.031 -2070.602742 -2085.062432 -2097.510956 -1924.219325 14303 gdb_14304 CC1C2CC(C)OC12 3.43575 1.696700 1.604580 1.3035 74.38 -0.2323 0.0828 0.3152 938.1309 0.177647 -349.002232 -348.994309 -348.993365 -349.034268 30.570 -1886.902620 -1899.706314 -1910.968845 -1753.506757 14304 gdb_14305 CC1C2CC(O)CC12 2.88476 1.938180 1.716530 1.4825 73.80 -0.2532 0.0703 0.3235 893.9957 0.178524 -349.003652 -348.995773 -348.994829 -349.035596 30.725 -1887.793683 -1900.624987 -1911.887519 -1754.340089 14305 gdb_14306 CC1C2CC(O)CN12 2.98977 1.984520 1.754930 1.2832 70.26 -0.2140 0.0685 0.2824 862.2535 0.166948 -365.040577 -365.032979 -365.032035 -365.072067 29.772 -1762.360282 -1774.478735 -1785.148271 -1634.999172 14306 gdb_14307 CC1C2OC(C)OC12 3.61080 1.783310 1.684630 0.8171 67.50 -0.2443 0.0905 0.3348 880.5788 0.153153 -384.926939 -384.919111 -384.918167 -384.959126 29.196 -1703.322352 -1714.407926 -1724.484466 -1583.136181 14307 gdb_14308 CC1CC2C(O)C2C1 3.48132 1.595700 1.564810 1.3177 73.80 -0.2467 0.0723 0.3190 952.0330 0.178447 -349.003454 -348.995680 -348.994736 -349.035333 30.652 -1887.669436 -1900.566629 -1911.829160 -1754.175054 14308 gdb_14309 CC1CC2C(O)C2O1 3.52640 1.799370 1.695770 1.8633 66.71 -0.2355 0.0734 0.3089 867.1066 0.154549 -384.927466 -384.920131 -384.919187 -384.958870 28.807 -1703.653050 -1715.047985 -1725.124525 -1582.975539 14309 gdb_14310 CC1OC2C(O)C2O1 3.71682 1.864210 1.757930 2.0190 59.97 -0.2331 0.0705 0.3036 818.5622 0.130029 -420.847070 -420.839863 -420.838919 -420.878425 27.511 -1516.870603 -1526.568127 -1535.458675 -1409.277282 14310 gdb_14311 CN1C2CC(O)CC12 3.06129 1.925020 1.765360 2.1730 70.52 -0.2144 0.0700 0.2844 862.5686 0.166544 -365.036985 -365.029247 -365.028303 -365.068783 29.903 -1760.106269 -1772.136872 -1782.806407 -1632.938433 14311 gdb_14312 OC1C2CC(O)CC12 2.84915 2.194040 1.864600 3.0075 66.41 -0.2196 0.0575 0.2771 813.3636 0.155913 -384.933661 -384.926648 -384.925704 -384.964498 28.381 -1707.540468 -1719.137462 -1729.214001 -1586.507159 14312 gdb_14313 N=C1OC2CCC2=C1 5.51523 1.730930 1.431440 3.8214 71.32 -0.2383 -0.0316 0.2067 854.9390 0.120989 -362.654558 -362.648378 -362.647433 -362.684746 24.470 -1520.815125 -1530.269175 -1538.566099 -1419.378922 14313 gdb_14314 N=C1OC2CNC2=C1 5.75157 1.732650 1.418470 4.1849 68.60 -0.2281 -0.0321 0.1960 837.3234 0.108961 -378.685733 -378.679470 -378.678526 -378.716124 24.271 -1391.773546 -1400.286333 -1407.990889 -1296.842102 14314 gdb_14315 O=C1CC2CCC2=C1 5.25405 1.626990 1.330630 4.1397 72.99 -0.2328 -0.0378 0.1950 905.8308 0.132097 -346.616694 -346.610217 -346.609273 -346.647311 25.493 -1645.659295 -1655.816156 -1664.706703 -1538.114920 14315 gdb_14316 O=C1CC2CNC2=C1 5.47341 1.648100 1.336860 4.8871 70.00 -0.2245 -0.0188 0.2058 878.8061 0.121288 -362.664288 -362.657995 -362.657051 -362.694675 24.726 -1526.920787 -1536.303929 -1544.601481 -1425.609459 14316 gdb_14317 O=C1CC2OCC2=C1 5.58036 1.653790 1.352200 2.7871 65.27 -0.2451 -0.0544 0.1907 858.4826 0.108032 -382.526091 -382.519846 -382.518902 -382.556535 23.929 -1452.471864 -1460.996574 -1468.701130 -1357.933869 14317 gdb_14318 O=C1[CH-][NH+]2CCC2=C1 5.55503 1.664590 1.375080 8.1731 71.87 -0.1685 -0.0236 0.1449 871.2701 0.120238 -362.595893 -362.589498 -362.588554 -362.626220 25.379 -1484.002309 -1493.321445 -1501.618997 -1382.653331 14318 gdb_14319 O=C1NC2CCC2=C1 5.55985 1.680600 1.388450 4.5043 68.97 -0.2413 -0.0277 0.2135 865.3119 0.121382 -362.682019 -362.675779 -362.674835 -362.712227 24.753 -1538.047149 -1547.463549 -1555.761101 -1436.623497 14319 gdb_14320 O=C1NC2CNC2=C1 5.75161 1.705510 1.392510 4.5594 65.54 -0.2277 -0.0157 0.2120 839.3470 0.110392 -378.723767 -378.717707 -378.716763 -378.753817 23.935 -1415.640224 -1424.280395 -1431.984951 -1320.494799 14320 gdb_14321 O=C1OC2CCC2=C1 5.55166 1.735500 1.438370 5.1423 65.02 -0.2660 -0.0448 0.2212 833.7315 0.108878 -382.557540 -382.551520 -382.550576 -382.587642 23.484 -1472.206395 -1480.872294 -1488.576850 -1377.453791 14321 gdb_14322 N=C1CC2CCC2O1 4.20206 1.838530 1.564410 3.1900 68.75 -0.2524 0.0315 0.2839 854.1879 0.144672 -363.878524 -363.871887 -363.870942 -363.909628 25.858 -1661.013185 -1671.957570 -1681.440486 -1546.780820 14322 gdb_14323 N=C1CC2OCC2O1 4.39116 1.883940 1.598170 2.9504 61.79 -0.2627 0.0230 0.2857 808.1072 0.120742 -399.799192 -399.792834 -399.791889 -399.830073 24.144 -1474.898409 -1484.240135 -1492.537059 -1373.641046 14323 gdb_14324 N=C1OC2CCC2O1 4.61686 1.892990 1.595130 4.3573 61.70 -0.2525 0.0563 0.3089 809.5745 0.120773 -399.810866 -399.804458 -399.803514 -399.842226 24.177 -1482.223949 -1491.534300 -1499.831851 -1381.267163 14324 gdb_14325 O=C1CC2CCC2C1 3.82612 1.775700 1.535750 2.8858 70.39 -0.2355 -0.0135 0.2220 884.2096 0.155311 -347.830013 -347.823028 -347.822084 -347.861999 27.008 -1779.176268 -1790.791459 -1800.867999 -1659.119991 14325 gdb_14326 O=C1CC2CCC2N1 4.32022 1.761480 1.498230 3.7997 67.95 -0.2383 0.0383 0.2766 869.2530 0.145161 -363.904727 -363.898058 -363.897114 -363.935736 26.143 -1677.455804 -1688.380108 -1697.863651 -1563.163825 14326 gdb_14327 O=C1CC2CCC2O1 4.31202 1.825420 1.545660 4.3348 63.75 -0.2640 0.0157 0.2797 839.9841 0.132443 -383.781428 -383.774924 -383.773979 -383.812527 24.930 -1612.355510 -1622.494801 -1631.384721 -1504.857571 14327 gdb_14328 O=C1CC2CCN2C1 4.52831 1.721000 1.438790 2.4700 67.33 -0.2151 -0.0202 0.1950 881.8390 0.143698 -363.865471 -363.858675 -363.857731 -363.897080 26.096 -1652.822310 -1663.666921 -1673.150465 -1538.906837 14328 gdb_14329 O=C1CC2COC2C1 3.96940 1.838450 1.585000 3.2374 63.56 -0.2403 -0.0199 0.2204 833.1911 0.131564 -383.753738 -383.747084 -383.746140 -383.785070 25.261 -1594.979786 -1605.024950 -1613.915497 -1487.628056 14329 gdb_14330 O=C1CC2NCC2O1 4.44001 1.858680 1.571350 5.1022 60.59 -0.2407 0.0166 0.2573 813.0746 0.121225 -399.820738 -399.814444 -399.813500 -399.851404 24.175 -1488.418718 -1497.800605 -1506.098156 -1387.026441 14330 gdb_14331 O=C1CC2OCC2N1 4.50081 1.809020 1.533280 3.7400 61.05 -0.2439 0.0294 0.2733 821.8484 0.121165 -399.825813 -399.819382 -399.818438 -399.856710 24.474 -1491.603326 -1500.899244 -1509.196796 -1390.356004 14331 gdb_14332 O=C1CC2OCC2O1 4.51570 1.871310 1.580720 3.6259 56.90 -0.2649 0.0063 0.2712 793.0574 0.108592 -419.701724 -419.695536 -419.694592 -419.732450 23.187 -1426.007300 -1434.567150 -1442.271706 -1331.390238 14332 gdb_14333 O=C1NC2CCC2N1 4.65190 1.784590 1.516590 3.9745 64.24 -0.2359 0.0654 0.3014 842.5234 0.133732 -379.962876 -379.956212 -379.955268 -379.993713 25.976 -1565.340653 -1575.378915 -1584.269462 -1457.318116 14333 gdb_14334 O=C1NC2CCC2O1 4.77041 1.823460 1.541070 4.8979 60.43 -0.2575 0.0574 0.3149 819.2982 0.121332 -399.842686 -399.836254 -399.835310 -399.873541 24.534 -1502.191285 -1511.486576 -1519.784127 -1400.917608 14334 gdb_14335 O=C1OC2CCC2O1 4.68712 1.894730 1.594370 5.1591 56.67 -0.2921 0.0426 0.3347 791.2505 0.108850 -419.719433 -419.713185 -419.712241 -419.751290 22.987 -1437.119857 -1445.642057 -1453.346612 -1343.212507 14335 gdb_14336 CC1=CC2CCC2C1 4.24401 1.625070 1.403750 0.2960 80.83 -0.2242 0.0329 0.2571 975.9923 0.178869 -311.882729 -311.875359 -311.874415 -311.914128 29.132 -1948.589265 -1961.740599 -1973.003130 -1815.049702 14336 gdb_14337 CC1=CC2COC2C1 4.44644 1.664480 1.433380 1.6529 73.78 -0.2335 0.0242 0.2577 927.4177 0.155089 -347.806023 -347.798931 -347.797987 -347.837224 27.400 -1764.122327 -1775.670375 -1785.746914 -1643.573455 14337 gdb_14338 CC1=CC2OCC2C1 4.45986 1.648770 1.415190 2.2169 73.08 -0.2343 0.0170 0.2513 932.4385 0.155139 -347.804495 -347.797357 -347.796412 -347.835864 27.399 -1763.163493 -1774.682676 -1784.758588 -1642.720043 14338 gdb_14339 CC1=NC2CCC2O1 4.56833 1.781660 1.524970 1.2155 68.48 -0.2362 0.0275 0.2638 877.6177 0.143626 -363.881134 -363.874096 -363.873151 -363.912580 26.594 -1662.650984 -1673.343737 -1682.826653 -1548.633226 14339 gdb_14340 NC1=NC2CCC2O1 4.61977 1.830050 1.553000 1.4461 65.04 -0.2184 0.0577 0.2761 839.6016 0.133315 -379.937441 -379.930768 -379.929824 -379.968323 26.109 -1549.379962 -1559.412576 -1568.303123 -1441.385663 14340 gdb_14341 CC1CC2CCC2=C1 4.67083 1.528620 1.299360 0.3556 82.22 -0.2209 0.0246 0.2455 1013.7484 0.178563 -311.860093 -311.852710 -311.851765 -311.891441 29.438 -1934.384971 -1947.528147 -1958.790051 -1800.813406 14341 gdb_14342 CC1CC2COC2=N1 5.01628 1.632910 1.366650 3.5269 69.25 -0.2469 0.0194 0.2664 923.0308 0.143644 -363.845196 -363.838316 -363.837372 -363.876088 26.754 -1640.099566 -1650.891465 -1660.375009 -1525.734168 14342 gdb_14343 CC1CC2OCC2=C1 4.91409 1.555790 1.326280 1.5859 74.38 -0.2361 0.0063 0.2424 962.8881 0.154752 -347.772992 -347.765871 -347.764927 -347.804147 27.784 -1743.395077 -1754.924927 -1765.001467 -1622.817340 14343 gdb_14344 CC1OC2CCC2=C1 4.57546 1.672220 1.448080 1.3458 75.06 -0.2261 0.0101 0.2362 923.4183 0.154437 -347.781524 -347.774376 -347.773432 -347.812743 27.962 -1748.748984 -1760.261891 -1770.338431 -1628.211407 14344 gdb_14345 OC1CC2CCC2=C1 4.74416 1.541610 1.311570 2.0477 74.69 -0.2316 0.0141 0.2457 960.2136 0.155245 -347.785307 -347.778245 -347.777301 -347.816440 28.117 -1751.122850 -1762.689724 -1772.766263 -1630.531308 14345 gdb_14346 OC1CC2OCC2=C1 5.01199 1.577330 1.343800 2.5965 67.13 -0.2431 0.0032 0.2463 908.5793 0.131161 -383.695797 -383.688886 -383.687942 -383.726817 26.636 -1558.621287 -1568.505181 -1577.395729 -1451.073774 14346 gdb_14347 CC1CC2CCC2C1 4.21354 1.512710 1.301460 0.2099 81.06 -0.2773 0.0773 0.3546 1043.9283 0.202711 -313.081185 -313.073492 -313.072547 -313.113279 30.534 -2072.779571 -2087.505325 -2099.953221 -1926.305165 14347 gdb_14348 CC1CC2CCC2O1 3.18068 1.928930 1.825990 1.3872 73.30 -0.2367 0.0762 0.3129 870.6075 0.178869 -349.007226 -348.999859 -348.998915 -349.038770 29.027 -1890.036400 -1903.188989 -1914.451520 -1756.331803 14348 gdb_14349 CC1CC2COC2C1 4.36463 1.552020 1.334300 1.8545 73.96 -0.2408 0.0792 0.3200 991.3809 0.179117 -349.004829 -348.997440 -348.996496 -349.036598 28.735 -1888.532261 -1901.671045 -1912.933576 -1754.968853 14349 gdb_14350 CC1CC2OCC2O1 3.26768 2.025810 1.948370 0.9358 66.48 -0.2483 0.0821 0.3305 810.3928 0.155168 -384.932110 -384.925115 -384.924170 -384.963156 27.225 -1706.567201 -1718.175490 -1728.251402 -1585.665042 14350 gdb_14351 CC1OC2CCC2O1 3.42310 1.973340 1.848590 1.0565 66.66 -0.2457 0.0770 0.3227 828.4205 0.154395 -384.936741 -384.929445 -384.928500 -384.968832 27.661 -1709.473195 -1720.892604 -1730.968516 -1589.226783 14351 gdb_14352 OC1CC2CCC2C1 3.03496 1.999220 1.932280 1.3883 73.22 -0.2588 0.0691 0.3279 845.8897 0.179486 -349.008744 -349.001499 -349.000555 -349.039995 29.104 -1890.988959 -1904.218104 -1915.480635 -1757.100501 14352 gdb_14353 OC1CC2COC2C1 3.13751 2.114640 2.053960 2.5971 65.96 -0.2523 0.0717 0.3240 784.6800 0.156655 -384.936444 -384.929876 -384.928932 -384.966878 26.655 -1709.286825 -1721.163061 -1731.239600 -1588.000631 14353 gdb_14354 C1C2CC11C=CCC21 4.22065 2.175070 1.895460 0.2096 76.92 -0.2340 0.0150 0.2490 774.2691 0.156950 -310.599969 -310.594193 -310.593249 -310.629334 25.164 -1771.497440 -1783.871918 -1793.948457 -1650.052486 14354 gdb_14355 C1C2CC11C=CCN21 4.30893 2.263330 1.971960 1.2090 73.62 -0.2064 0.0101 0.2165 743.0687 0.144384 -326.632765 -326.627038 -326.626094 -326.662065 24.795 -1643.473054 -1654.989099 -1664.472643 -1528.364685 14355 gdb_14356 C1C2CC11N=COC21 4.52478 2.337030 2.064000 1.5657 64.34 -0.2552 0.0037 0.2589 691.1071 0.121700 -362.583851 -362.578526 -362.577582 -362.612917 22.446 -1476.445846 -1486.436417 -1494.733968 -1374.305578 14356 gdb_14357 C1C2OC11C=CCC21 4.34474 2.205510 1.924000 2.2991 69.24 -0.2302 -0.0010 0.2292 736.8422 0.132075 -346.505002 -346.499288 -346.498343 -346.534360 24.317 -1575.571560 -1586.207210 -1595.097130 -1467.237151 14357 gdb_14358 C1C2CC11CC=CC21 4.19917 2.205830 1.918590 0.3155 76.93 -0.2391 0.0180 0.2570 768.4299 0.156875 -310.603204 -310.597441 -310.596497 -310.632551 25.069 -1773.527432 -1785.910067 -1795.986606 -1652.071182 14358 gdb_14359 C1C2CC11OC=NC21 4.50208 2.333480 2.063910 1.6134 64.14 -0.2550 0.0054 0.2604 691.9437 0.121640 -362.582174 -362.576849 -362.575905 -362.611239 22.469 -1475.393513 -1485.384084 -1493.681636 -1373.252618 14359 gdb_14360 C1C2OC11CC=CC21 4.31364 2.243080 1.953200 2.0412 69.20 -0.2315 0.0041 0.2356 729.6934 0.131966 -346.507534 -346.501817 -346.500873 -346.536887 24.281 -1577.160413 -1587.794180 -1596.684728 -1468.822866 14360 gdb_14361 C1N2CC11CC=CC21 4.34504 2.227350 1.926790 2.1537 73.18 -0.2167 0.0040 0.2207 747.8848 0.145117 -326.623791 -326.618098 -326.617154 -326.653107 24.416 -1637.841788 -1649.379169 -1658.862712 -1522.743460 14361 gdb_14362 C1C2CC11CCCC21 3.87615 2.091000 1.808120 0.2850 78.54 -0.2612 0.0871 0.3483 828.6408 0.180677 -311.814642 -311.808256 -311.807312 -311.845086 26.829 -1905.864060 -1919.632862 -1930.895394 -1771.725226 14362 gdb_14363 C1C2CC11CCOC21 4.07941 2.182200 1.899680 1.5273 71.46 -0.2471 0.0914 0.3384 773.4394 0.156638 -347.734499 -347.728391 -347.727447 -347.764559 25.242 -1719.240373 -1731.405890 -1741.482430 -1597.975514 14363 gdb_14364 C1C2CC11COCC21 4.11976 2.117690 1.858420 1.6221 71.57 -0.2414 0.0942 0.3356 780.3068 0.156899 -347.729632 -347.723537 -347.722593 -347.759740 25.107 -1716.186287 -1728.359961 -1738.436501 -1594.951548 14364 gdb_14365 C1C2CC11OCCC21 4.06107 2.158290 1.876260 1.4295 71.32 -0.2412 0.0872 0.3284 780.3739 0.156676 -347.732949 -347.726869 -347.725925 -347.763051 25.324 -1718.267734 -1730.450821 -1740.527361 -1597.029230 14365 gdb_14366 C1C2CC11OCOC21 4.27186 2.253730 1.976930 0.9000 63.94 -0.2492 0.0748 0.3240 725.8308 0.132381 -383.651842 -383.645916 -383.644971 -383.681976 23.857 -1531.039129 -1541.541119 -1550.431039 -1422.935643 14366 gdb_14367 C1C2OC11CCCC21 3.97587 2.118630 1.828710 2.1589 70.91 -0.2304 0.0759 0.3064 791.3771 0.155845 -347.721475 -347.715131 -347.714187 -347.752027 26.001 -1711.067696 -1723.085121 -1733.161660 -1590.111571 14367 gdb_14368 C1C2OC11CCOC21 4.17438 2.210580 1.926970 1.5957 63.99 -0.2392 0.0564 0.2956 736.1291 0.131749 -383.636911 -383.630874 -383.629929 -383.666907 24.425 -1521.669792 -1532.102129 -1540.992049 -1413.479710 14368 gdb_14369 C1C2OC11COCC21 4.22639 2.148750 1.884350 1.3873 64.11 -0.2446 0.0663 0.3109 742.6508 0.131929 -383.632940 -383.626897 -383.625953 -383.663029 24.332 -1519.177954 -1529.606526 -1538.497073 -1411.046230 14369 gdb_14370 C1N2CC11COCC21 4.25048 2.143910 1.874910 1.3466 67.95 -0.2280 0.0658 0.2938 758.0481 0.145097 -363.748452 -363.742449 -363.741504 -363.778443 24.476 -1579.391835 -1590.734060 -1600.216976 -1464.461051 14370 gdb_14371 C1N2CC11OCCC21 4.19089 2.169810 1.879220 1.2773 67.82 -0.2365 0.0603 0.2968 761.1501 0.144868 -363.754458 -363.748427 -363.747483 -363.784579 24.702 -1583.160654 -1594.485309 -1603.968852 -1468.311447 14371 gdb_14372 C1CC23CC(C2)CC13 3.69363 2.238290 1.889020 0.0236 78.74 -0.2567 0.0937 0.3504 806.0854 0.180891 -311.825974 -311.819898 -311.818954 -311.855592 26.663 -1912.974992 -1926.938322 -1938.200853 -1778.317835 14372 gdb_14373 C1CC23CC(C2)OC13 3.83598 2.317690 1.965780 1.6011 71.33 -0.2369 0.0816 0.3185 758.1967 0.156628 -347.740756 -347.734911 -347.733967 -347.770209 25.351 -1723.166697 -1735.497249 -1745.573788 -1601.520940 14373 gdb_14374 C1CC23CC(CC12)O3 3.80258 2.369370 1.970520 1.5045 71.28 -0.2351 0.0860 0.3211 757.5170 0.156473 -347.753949 -347.748004 -347.747060 -347.783510 25.500 -1731.445423 -1743.713224 -1753.789764 -1609.867437 14374 gdb_14375 C1OC23CC(C2)CC13 3.80424 2.300490 1.941160 1.8627 70.85 -0.2412 0.0830 0.3242 761.1835 0.157054 -347.739770 -347.733950 -347.733005 -347.769239 25.101 -1722.547973 -1734.894213 -1744.970125 -1600.912256 14375 gdb_14376 C1OC23CC(C2)OC13 3.94723 2.379850 2.019940 0.8161 63.73 -0.2442 0.0559 0.3002 714.4212 0.132493 -383.650011 -383.644394 -383.643449 -383.679336 23.886 -1529.890160 -1540.586051 -1549.475971 -1421.279020 14376 gdb_14377 C1OC23CN(C2)CC13 4.01861 2.290070 1.955080 1.3277 67.17 -0.2356 0.0749 0.3105 739.3969 0.145501 -363.764228 -363.758512 -363.757568 -363.793649 24.275 -1589.291417 -1600.813737 -1610.297281 -1474.002953 14377 gdb_14378 C1OC2CC3CC12C3 3.84016 2.290110 1.940800 1.8262 71.27 -0.2452 0.0802 0.3254 760.6954 0.156913 -347.737930 -347.732071 -347.731127 -347.767458 25.057 -1721.393356 -1733.715123 -1743.791663 -1599.794662 14378 gdb_14379 C1OC2CC3CC12O3 3.96617 2.343570 1.983580 1.0449 63.82 -0.2473 0.0544 0.3017 721.3735 0.132299 -383.645990 -383.640243 -383.639299 -383.675471 24.061 -1527.366946 -1537.981261 -1546.871808 -1418.853697 14379 gdb_14380 CC1(C)C2C3C1CN23 3.63587 2.144630 1.848380 1.7976 73.69 -0.2342 0.0818 0.3159 816.4399 0.165871 -327.861876 -327.854690 -327.853745 -327.892587 29.075 -1786.899648 -1799.277263 -1809.946172 -1659.305733 14380 gdb_14381 CC1(C)C2C3CC1C23 3.53374 2.126360 1.830730 0.2526 77.56 -0.2440 0.0926 0.3367 838.4598 0.177471 -311.824487 -311.817188 -311.816244 -311.855235 29.992 -1912.041886 -1925.237773 -1936.500304 -1778.093815 14381 gdb_14382 CC1(C)C2C3CC1N23 3.62394 2.148030 1.841380 1.6857 73.64 -0.2387 0.0814 0.3202 819.1964 0.166180 -327.874608 -327.867411 -327.866467 -327.905332 28.985 -1794.889093 -1807.259805 -1817.929341 -1667.303336 14382 gdb_14383 CC1(C)C2C3OC1C23 3.62633 2.214120 1.873910 1.6937 69.86 -0.2276 0.0830 0.3106 793.1503 0.153219 -347.739658 -347.732580 -347.731636 -347.770260 28.603 -1722.477692 -1734.034525 -1744.111065 -1601.552943 14383 gdb_14384 CC1(C)C2CC3C2N13 3.58641 2.213750 1.905750 1.5710 73.87 -0.2331 0.0908 0.3239 805.1409 0.165864 -327.866526 -327.859370 -327.858426 -327.897183 29.091 -1789.817565 -1802.214006 -1812.883541 -1662.189765 14384 gdb_14385 CC1(O)C2C3C1CN23 3.78927 2.188320 1.902710 3.0832 66.71 -0.2343 0.0673 0.3016 769.0373 0.142393 -363.793578 -363.786720 -363.785776 -363.823939 27.805 -1607.708806 -1618.514511 -1627.998054 -1493.010201 14385 gdb_14386 CC1(O)C2C3CC1C23 3.65222 2.152800 1.857280 1.1553 70.43 -0.2418 0.0787 0.3205 795.4208 0.153870 -347.750862 -347.743839 -347.742895 -347.781361 28.827 -1729.508303 -1741.099649 -1751.176189 -1608.518920 14386 gdb_14387 CC1(O)C2C3CC1N23 3.75088 2.173400 1.869020 2.8132 66.61 -0.2395 0.0705 0.3100 776.4420 0.142340 -363.798519 -363.791552 -363.790607 -363.829050 27.910 -1610.809328 -1621.546634 -1631.029550 -1496.217399 14387 gdb_14388 CC1(O)C2C3OC1C23 3.74343 2.243590 1.903280 0.6072 62.76 -0.2267 0.0722 0.2989 750.1497 0.129627 -383.664992 -383.658201 -383.657257 -383.695340 27.400 -1539.290872 -1549.250068 -1558.140615 -1431.321674 14388 gdb_14389 CC1(C)C2C3CC3C12 3.97118 1.828040 1.553640 0.2117 78.00 -0.2025 0.0776 0.2801 911.1307 0.176926 -311.790617 -311.782979 -311.782035 -311.821921 31.025 -1890.788156 -1903.771317 -1915.033849 -1757.188980 14389 gdb_14390 CC1(C)C2C3CC3N12 4.07337 1.893690 1.600780 1.3819 74.77 -0.2128 0.0641 0.2769 878.4200 0.165171 -327.831774 -327.824293 -327.823349 -327.862863 30.189 -1768.010373 -1780.202872 -1790.872408 -1640.653656 14390 gdb_14391 CC1(C)C2C3CN3C12 4.04368 1.863380 1.579910 1.6650 74.79 -0.2166 0.0645 0.2812 884.0899 0.165248 -327.829445 -327.821944 -327.820999 -327.860581 30.080 -1766.548904 -1778.728854 -1789.397762 -1639.221680 14391 gdb_14392 CC1(C)C2C3NC3C12 4.01862 1.897260 1.604340 1.6466 74.67 -0.2021 0.0711 0.2732 875.5002 0.164853 -327.832549 -327.824869 -327.823925 -327.864361 30.392 -1768.496692 -1780.564318 -1791.233853 -1641.593664 14392 gdb_14393 CC1(C)C2C3OC3C12 4.06994 1.932720 1.635950 1.7477 70.50 -0.2265 0.0560 0.2825 849.2152 0.152115 -347.719379 -347.711766 -347.710822 -347.751380 29.625 -1709.752437 -1720.973553 -1731.050092 -1589.705573 14393 gdb_14394 CC1(O)C2C3CC3C12 4.05734 1.852380 1.576410 1.2739 70.71 -0.2061 0.0718 0.2779 863.1466 0.152711 -347.715781 -347.708240 -347.707296 -347.747237 30.119 -1707.494660 -1718.760956 -1728.837496 -1587.105803 14394 gdb_14395 CC1(O)C2C3CN3C12 4.14374 1.883190 1.601220 1.5226 67.57 -0.2211 0.0612 0.2823 837.5976 0.141219 -363.754165 -363.746852 -363.745908 -363.785194 29.071 -1582.976794 -1593.496982 -1602.980526 -1468.697365 14395 gdb_14396 CC1(O)C2C3NC3C12 4.16056 1.877020 1.602670 1.8498 68.04 -0.2062 0.0667 0.2729 837.9686 0.141136 -363.759509 -363.752219 -363.751275 -363.790335 29.393 -1586.330202 -1596.864823 -1606.348366 -1471.923388 14396 gdb_14397 CC1(O)C2C3OC3C12 4.20475 1.909660 1.630980 1.3089 63.87 -0.2288 0.0526 0.2815 812.7061 0.128439 -383.645672 -383.638490 -383.637546 -383.676435 28.615 -1527.167398 -1536.881238 -1545.771785 -1419.458616 14397 gdb_14398 CC12CC3CC1CC23 3.20660 2.488620 1.996480 0.1538 77.98 -0.2598 0.0962 0.3560 795.4911 0.179913 -311.846319 -311.839871 -311.838927 -311.876272 27.542 -1925.741662 -1939.471559 -1950.734091 -1791.294722 14398 gdb_14399 CC12CC3CC1OC23 3.32322 2.533970 2.015820 1.6106 70.38 -0.2372 0.0885 0.3258 759.3750 0.155787 -347.769256 -347.762998 -347.762054 -347.799132 26.183 -1741.050703 -1753.122094 -1763.198634 -1619.670382 14399 gdb_14400 CC12CC3OC1CC23 3.33231 2.544110 2.035710 1.6855 70.75 -0.2362 0.0959 0.3321 755.1910 0.155507 -347.767245 -347.760949 -347.760005 -347.797142 26.333 -1739.788783 -1751.836328 -1761.912868 -1618.421640 14400 gdb_14401 CC12NC3CC1OC23 3.37682 2.576000 2.049000 1.1974 66.82 -0.2272 0.0756 0.3028 736.4750 0.144249 -363.807191 -363.801027 -363.800083 -363.837027 25.573 -1616.251086 -1627.492282 -1636.975826 -1501.223039 14401 gdb_14402 CC12OC3CC1CC23 3.30256 2.563330 2.061310 1.4821 70.36 -0.2350 0.0974 0.3324 753.3333 0.155706 -347.772909 -347.766636 -347.765692 -347.802799 26.257 -1743.342994 -1755.404972 -1765.481511 -1621.971458 14402 gdb_14403 CC12OC3CC1NC23 3.37302 2.591540 2.075470 1.3026 66.97 -0.2308 0.0808 0.3115 733.1595 0.144316 -363.815067 -363.808916 -363.807972 -363.844894 25.510 -1621.193347 -1632.442701 -1641.926244 -1506.159652 14403 gdb_14404 CC12OC3CC1OC23 3.43116 2.595370 2.076480 0.2653 63.09 -0.2417 0.0756 0.3173 718.7441 0.131392 -383.693694 -383.687604 -383.686660 -383.723514 24.925 -1557.301635 -1567.700715 -1576.591262 -1449.001112 14404 gdb_14405 OC12CC3CC1CC23 3.24476 2.568280 2.044260 1.2665 70.51 -0.2495 0.0796 0.3291 747.4603 0.156366 -347.771502 -347.765318 -347.764374 -347.801216 26.404 -1742.460089 -1754.577915 -1764.654454 -1620.978111 14405 gdb_14406 OC12CC3CC1OC23 3.36645 2.598600 2.056430 2.5401 62.99 -0.2398 0.0697 0.3095 713.6155 0.132063 -383.691479 -383.685436 -383.684492 -383.721196 25.112 -1555.911703 -1566.340275 -1575.230823 -1447.546546 14406 gdb_14407 OC12CC3OC1CC23 3.37103 2.627380 2.084080 0.9421 63.35 -0.2318 0.0691 0.3009 707.5328 0.131966 -383.691122 -383.685111 -383.684167 -383.720750 25.159 -1555.687682 -1566.136335 -1575.026882 -1447.266677 14407 gdb_14408 OC12CN3CC1CC23 3.34912 2.605600 2.075780 2.1838 66.87 -0.2215 0.0718 0.2933 723.6644 0.144712 -363.798188 -363.792114 -363.791170 -363.827849 25.593 -1610.601622 -1621.899294 -1631.382838 -1495.463761 14408 gdb_14409 CC12C3CC1C(=O)C23 3.33123 2.146330 1.755370 3.7188 68.89 -0.2325 0.0106 0.2431 806.0646 0.130989 -346.580539 -346.573799 -346.572855 -346.611253 26.301 -1622.971707 -1632.963533 -1641.854081 -1515.488201 14409 gdb_14410 CC12C3CC1C(=O)N23 3.37519 2.268670 1.817460 4.4146 64.85 -0.2451 0.0044 0.2495 772.7850 0.119183 -362.628566 -362.621937 -362.620993 -362.659198 25.507 -1504.504911 -1513.677210 -1521.974761 -1403.347322 14410 gdb_14411 CC12C3CN1C(=O)C23 3.59441 2.165120 1.835740 4.3826 65.11 -0.2424 0.0021 0.2445 771.0559 0.119201 -362.619244 -362.612622 -362.611678 -362.649900 25.442 -1498.655272 -1507.831963 -1516.129515 -1397.512744 14411 gdb_14412 CC12C3N1CC2C3=O 3.60622 2.102940 1.776910 2.7751 65.22 -0.2339 -0.0067 0.2272 784.1409 0.119159 -362.616481 -362.609874 -362.608930 -362.647074 25.478 -1496.921464 -1506.107569 -1514.405120 -1395.739403 14412 gdb_14413 CC12C3NC1C(=O)C23 3.37672 2.175010 1.770460 2.9309 65.19 -0.2196 0.0016 0.2212 784.5822 0.119573 -362.615364 -362.608739 -362.607795 -362.646035 25.558 -1496.220537 -1505.395346 -1513.692898 -1395.087421 14413 gdb_14414 CC12C3OC1C(=O)C23 3.39024 2.198780 1.773300 3.9378 61.32 -0.2280 -0.0038 0.2242 770.1306 0.106485 -382.487298 -382.480736 -382.479792 -382.517945 25.042 -1428.128908 -1436.454697 -1444.159253 -1333.718296 14414 gdb_14415 OC12C3CC1C(=O)C23 3.48114 2.143630 1.771830 2.3496 61.36 -0.2373 0.0034 0.2407 760.6816 0.107247 -382.497588 -382.491194 -382.490250 -382.527926 25.184 -1434.585975 -1443.017186 -1450.721742 -1339.981464 14415 gdb_14416 OC12C3NC1C(=O)C23 3.49121 2.197400 1.793610 3.2723 57.68 -0.2249 -0.0056 0.2193 738.2544 0.095949 -398.532115 -398.525913 -398.524969 -398.562314 24.291 -1307.647807 -1315.310320 -1322.421879 -1219.333446 14416 gdb_14417 CC12C3C(O)C1CN23 3.15571 2.246060 1.747780 2.3173 67.71 -0.2293 0.0686 0.2979 814.1869 0.142527 -363.792067 -363.784957 -363.784013 -363.822938 27.852 -1606.760640 -1617.408213 -1626.891756 -1492.382064 14417 gdb_14418 CC12C3CC1C(O)C23 2.98961 2.238290 1.707290 1.9687 71.23 -0.2384 0.0755 0.3140 840.8031 0.154337 -347.753533 -347.746324 -347.745379 -347.784450 28.696 -1731.184379 -1742.659009 -1752.734921 -1610.457295 14418 gdb_14419 CC12C3OC1C(O)C23 2.99593 2.353800 1.745330 0.9207 63.75 -0.2260 0.0708 0.2968 798.4995 0.130032 -383.664646 -383.657634 -383.656690 -383.695511 27.285 -1539.073754 -1548.894270 -1557.784817 -1431.428978 14419 gdb_14420 CC1C2C3CC1C23C 3.88620 1.795000 1.616970 0.4620 78.82 -0.2326 0.0992 0.3318 914.8539 0.177797 -311.829314 -311.821772 -311.820828 -311.860556 29.968 -1915.070872 -1928.114274 -1939.376805 -1781.432790 14420 gdb_14421 CC1C2C3CC1C23O 3.94066 1.829800 1.637230 1.1866 71.06 -0.2307 0.0745 0.3052 863.7455 0.154311 -347.748141 -347.741007 -347.740063 -347.778937 28.727 -1727.800851 -1739.322544 -1749.399083 -1606.997838 14421 gdb_14422 CC1C2C3OC1C23C 4.13032 1.821810 1.643770 1.8782 71.23 -0.2251 0.0831 0.3083 874.3057 0.153527 -347.744848 -347.737515 -347.736571 -347.775966 28.591 -1725.734464 -1737.131282 -1747.207822 -1605.133509 14422 gdb_14423 CC1C2C3OC1C23O 4.18441 1.859540 1.664760 0.8710 63.62 -0.2282 0.0676 0.2958 822.7974 0.130090 -383.664334 -383.657449 -383.656504 -383.694969 27.265 -1538.877971 -1548.778181 -1557.668101 -1431.088868 14423 gdb_14424 CC1C2CC3N1C23C 3.88661 1.894190 1.681100 1.6097 75.01 -0.2290 0.0970 0.3260 876.7714 0.166025 -327.872379 -327.864954 -327.864010 -327.903526 29.194 -1793.490375 -1805.718016 -1816.387551 -1666.170054 14424 gdb_14425 CC1C2N3CC1C23C 4.15526 1.789950 1.640330 1.7774 74.98 -0.2302 0.0935 0.3238 891.3282 0.166026 -327.869864 -327.862418 -327.861474 -327.901054 29.178 -1791.912190 -1804.126653 -1814.796189 -1664.618852 14425 gdb_14426 CN1C2C3CC1C23C 3.99766 1.875900 1.682000 0.7427 75.69 -0.2025 0.0948 0.2974 875.5479 0.165861 -327.860040 -327.852644 -327.851700 -327.891128 29.171 -1785.747542 -1797.993380 -1808.662916 -1658.390198 14426 gdb_14427 OC1C2C3CC1C23O 4.02538 1.876140 1.680850 1.8581 63.92 -0.2322 0.0703 0.3026 808.0019 0.130954 -383.676521 -383.669711 -383.668767 -383.706998 27.377 -1546.525423 -1556.472696 -1565.363244 -1438.637174 14427 gdb_14428 OC1C2C3NC1C23O 4.18897 1.895540 1.696560 3.4907 59.83 -0.2214 0.0635 0.2850 783.5503 0.120209 -399.713995 -399.707598 -399.706654 -399.744144 26.040 -1421.436524 -1430.753778 -1439.051329 -1319.719825 14428 gdb_14429 OC1C2C3OC1C23O 4.30131 1.905280 1.709940 2.2999 55.97 -0.2379 0.0611 0.2990 766.2542 0.107200 -419.594430 -419.588083 -419.587139 -419.624579 25.458 -1358.679349 -1367.139426 -1374.843981 -1263.700215 14429 gdb_14430 CC12CC3=CCC1C23 4.02027 2.177780 1.744210 1.1013 78.92 -0.2043 -0.0273 0.1770 810.2867 0.154345 -310.572017 -310.565318 -310.564374 -310.602236 27.473 -1753.957308 -1765.752595 -1775.829135 -1633.048247 14430 gdb_14431 CC12OC3=NCC1C23 4.44389 2.204210 1.799000 3.9003 66.31 -0.2144 -0.0514 0.1630 751.6928 0.117404 -362.529190 -362.522590 -362.521646 -362.559429 26.026 -1442.145576 -1451.336073 -1459.633625 -1340.741377 14431 gdb_14432 OC12CC3=CCC1C23 4.09390 2.224360 1.768450 1.7355 71.35 -0.2085 -0.0326 0.1759 762.0142 0.130822 -346.495969 -346.489638 -346.488694 -346.525808 26.247 -1569.903271 -1580.151748 -1589.042296 -1461.870694 14432 gdb_14433 CC12CC3C=CC1C23 4.18951 2.120250 1.796560 0.5223 75.81 -0.2144 0.0204 0.2347 802.0851 0.155613 -310.645933 -310.639480 -310.638536 -310.675937 26.907 -1800.340264 -1812.289918 -1822.366457 -1679.296288 14433 gdb_14434 CC12CC3C=CC1N23 4.37507 2.175420 1.823950 1.7115 71.71 -0.2085 0.0050 0.2136 776.5164 0.143961 -326.692281 -326.685890 -326.684945 -326.722306 26.091 -1680.819880 -1691.919259 -1701.402175 -1566.166455 14434 gdb_14435 CC12OC3C=CC1C23 4.34657 2.207140 1.895510 1.4544 68.87 -0.2199 0.0035 0.2235 751.8428 0.131143 -346.565027 -346.558752 -346.557808 -346.594924 25.723 -1613.237788 -1623.521405 -1632.411953 -1505.241606 14435 gdb_14436 OC12CC3C=CC1C23 4.26476 2.164740 1.824800 1.0338 68.04 -0.2113 0.0163 0.2275 752.6987 0.131955 -346.568449 -346.562282 -346.561338 -346.598177 25.808 -1615.385124 -1625.736512 -1634.627060 -1507.282893 14436 gdb_14437 OC12CN3C=NC1C23 4.46467 2.278340 1.921450 1.4851 59.67 -0.2248 -0.0101 0.2147 697.6440 0.108704 -378.655314 -378.649420 -378.648476 -378.684899 23.824 -1372.685350 -1381.429688 -1389.134244 -1277.248134 14437 gdb_14438 CC12CC3CCC1C23 3.97806 1.984690 1.710460 0.1874 77.86 -0.2429 0.0934 0.3363 861.6046 0.179579 -311.862091 -311.855226 -311.854282 -311.892552 28.328 -1935.638734 -1949.106960 -1960.369491 -1801.510568 14438 gdb_14439 CC12CC3COC1C23 4.15636 2.043110 1.766880 1.5921 70.78 -0.2215 0.0988 0.3203 813.4183 0.155483 -347.779219 -347.772602 -347.771658 -347.809531 26.777 -1747.302576 -1759.148690 -1769.225230 -1626.195849 14439 gdb_14440 CC12CC3OCC1C23 4.21159 2.013310 1.744890 1.7531 70.62 -0.2351 0.0941 0.3291 816.0808 0.155550 -347.781856 -347.775250 -347.774306 -347.812151 26.785 -1748.957317 -1760.810334 -1770.886874 -1627.839922 14440 gdb_14441 CC12OC3CCC1C23 4.13738 2.069990 1.805570 1.5540 70.56 -0.2189 0.0901 0.3090 808.6109 0.155317 -347.783392 -347.776729 -347.775785 -347.813755 26.961 -1749.921171 -1761.738420 -1771.814960 -1628.846447 14441 gdb_14442 CC12OC3COC1C23 4.31008 2.130770 1.854640 2.0244 63.65 -0.2134 0.0808 0.2941 763.5050 0.131061 -383.695467 -383.689075 -383.688131 -383.725636 25.412 -1558.414209 -1568.623780 -1577.514328 -1450.332686 14442 gdb_14443 OC12CC3CCC1C23 4.03820 2.023150 1.735370 1.2243 70.16 -0.2421 0.0828 0.3249 811.3083 0.155949 -347.785157 -347.778579 -347.777635 -347.815352 27.208 -1751.028724 -1762.899312 -1772.975851 -1629.848578 14443 gdb_14444 OC12CC3COC1C23 4.22132 2.084080 1.793100 0.6499 63.04 -0.2208 0.0792 0.3000 763.3759 0.131899 -383.701942 -383.695646 -383.694702 -383.731939 25.610 -1562.477330 -1572.747142 -1581.637690 -1454.287876 14444 gdb_14445 OC12CC3OCC1C23 4.27964 2.054140 1.771400 1.4936 63.10 -0.2395 0.0767 0.3163 765.8083 0.131886 -383.704275 -383.697963 -383.697018 -383.734296 25.658 -1563.941308 -1574.201080 -1583.091000 -1455.766914 14445 gdb_14446 OC12CN3CCC1C23 4.18325 2.080240 1.778590 2.2999 66.65 -0.2155 0.0756 0.2911 781.3730 0.144401 -363.815459 -363.809090 -363.808146 -363.845466 26.215 -1621.439330 -1632.551887 -1642.035431 -1506.518587 14446 gdb_14447 CC12CC3C1C=CC23 3.31404 2.485590 2.004940 0.2579 75.93 -0.2170 0.0093 0.2263 768.6541 0.155250 -310.621228 -310.614857 -310.613913 -310.651127 26.773 -1784.837654 -1796.838764 -1806.915303 -1663.727789 14447 gdb_14448 CC12CN3C1C=CC23 3.37732 2.517430 2.022000 1.9294 71.88 -0.2125 -0.0047 0.2077 750.0301 0.143562 -326.649581 -326.643277 -326.642333 -326.679486 26.059 -1654.025245 -1665.179218 -1674.662761 -1539.296520 14448 gdb_14449 CC12OC3C1C=CC23 3.58145 2.397530 2.023660 1.7042 68.14 -0.2262 -0.0038 0.2224 736.5806 0.130521 -346.534735 -346.528433 -346.527488 -346.564667 25.856 -1594.229285 -1604.495960 -1613.385880 -1486.255067 14449 gdb_14450 OC12CC3C1C=CC23 3.46201 2.489750 2.046020 1.3924 68.54 -0.2168 0.0103 0.2271 724.9686 0.131706 -346.548391 -346.542255 -346.541311 -346.578123 25.605 -1602.798548 -1613.169389 -1622.059937 -1494.698828 14450 gdb_14451 OC12CN3C1C=CC23 3.52366 2.526990 2.066210 1.7012 64.94 -0.2241 -0.0051 0.2190 705.5287 0.120059 -362.579413 -362.573369 -362.572425 -362.609118 24.811 -1473.660961 -1483.200353 -1491.497904 -1371.921672 14451 gdb_14452 CC12CC3C1CCC23 3.12815 2.340130 1.932130 0.2163 78.48 -0.2748 0.0914 0.3662 821.3929 0.179413 -311.847280 -311.840487 -311.839543 -311.877724 27.996 -1926.344698 -1939.858105 -1951.120636 -1792.205865 14452 gdb_14453 CC12CC3C1COC23 3.24161 2.431170 1.965560 1.4978 71.10 -0.2318 0.0993 0.3311 776.6323 0.155431 -347.767619 -347.761095 -347.760151 -347.797871 26.484 -1740.023471 -1751.927944 -1762.004484 -1618.879094 14453 gdb_14454 CC12CN3C1CCC23 3.19270 2.363840 1.946800 1.8549 74.69 -0.2215 0.0876 0.3090 802.6825 0.167690 -327.877090 -327.870365 -327.869421 -327.907528 27.330 -1796.446570 -1809.113467 -1819.783003 -1668.681345 14454 gdb_14455 CC12OC3C1CCC23 3.35938 2.259790 1.947000 1.9992 70.64 -0.2219 0.0812 0.3031 789.8469 0.154909 -347.760410 -347.753727 -347.752783 -347.790854 26.987 -1735.499759 -1747.304458 -1757.380998 -1614.475863 14455 gdb_14456 CC12OC3C1COC23 3.49432 2.334940 1.977750 1.4223 63.54 -0.2326 0.0778 0.3104 746.1008 0.130805 -383.678074 -383.671675 -383.670731 -383.708299 25.457 -1547.499945 -1557.705124 -1566.595671 -1439.453563 14456 gdb_14457 OC12CC3C1CCC23 3.22612 2.376580 1.982520 1.2312 71.02 -0.2536 0.0806 0.3342 774.3151 0.156118 -347.774976 -347.768513 -347.767569 -347.805104 26.714 -1744.640055 -1756.582806 -1766.659346 -1623.417866 14457 gdb_14458 OC12CC3C1COC23 3.38109 2.440450 2.005170 0.8190 63.44 -0.2303 0.0720 0.3023 731.2433 0.132002 -383.694083 -383.687871 -383.686927 -383.724032 25.259 -1557.545736 -1567.868260 -1576.758807 -1449.326162 14458 gdb_14459 OC12CN3C1CCC23 3.28468 2.404030 1.998040 1.5978 67.57 -0.2393 0.0739 0.3132 755.2235 0.144446 -363.807350 -363.800971 -363.800026 -363.837447 25.979 -1616.350860 -1627.457142 -1636.940058 -1501.486592 14459 gdb_14460 CC12CC3CC1C2C3 3.63216 2.070510 2.042750 0.0443 77.25 -0.2496 0.0943 0.3439 812.7215 0.180610 -311.893299 -311.886819 -311.885874 -311.923318 27.506 -1955.222035 -1968.931852 -1980.193756 -1820.816510 14460 gdb_14461 CC12CC3CC1C2O3 3.79827 2.118200 2.078670 1.4867 69.72 -0.2258 0.0988 0.3246 771.9361 0.156456 -347.810504 -347.804240 -347.803296 -347.840411 26.110 -1766.934195 -1779.001820 -1789.078360 -1645.573327 14461 gdb_14462 CC12CC3CC1N2C3 3.73252 2.138130 2.090240 1.5891 73.60 -0.2313 0.0917 0.3230 784.5965 0.168927 -327.935598 -327.929240 -327.928296 -327.965552 26.645 -1833.160867 -1846.058059 -1856.727595 -1705.091928 14462 gdb_14463 CC12CC3OC1C2O3 3.99016 2.158880 2.128080 1.9677 62.02 -0.2363 0.0943 0.3305 731.0124 0.132393 -383.730979 -383.724959 -383.724015 -383.760772 24.569 -1580.698309 -1591.141313 -1600.031861 -1472.380843 14463 gdb_14464 CC12OC3CC1C2C3 3.72357 2.174010 2.156510 1.2828 69.92 -0.2265 0.0967 0.3232 762.9420 0.156451 -347.814530 -347.808267 -347.807323 -347.844442 26.126 -1769.460546 -1781.528799 -1791.605338 -1648.102815 14464 gdb_14465 CC12OC3CC1C2O3 3.91426 2.226330 2.193360 1.7637 62.30 -0.2358 0.0986 0.3344 722.6692 0.132349 -383.735511 -383.729498 -383.728554 -383.765284 24.602 -1583.542179 -1593.989577 -1602.880124 -1475.212163 14465 gdb_14466 OC12CC3CC1C2C3 3.67970 2.112630 2.088990 1.3539 69.61 -0.2372 0.0824 0.3196 763.5809 0.157027 -347.813601 -347.807465 -347.806521 -347.843266 26.336 -1768.877590 -1781.025537 -1791.102076 -1647.364865 14466 gdb_14467 OC12CC3CC1C2O3 3.84653 2.162400 2.125110 0.7075 62.07 -0.2197 0.0746 0.2942 723.0760 0.132846 -383.729384 -383.723467 -383.722523 -383.758939 24.947 -1579.697432 -1590.205070 -1599.095617 -1471.230619 14467 gdb_14468 OC12CC3OC1C2O3 4.04301 2.205550 2.176970 1.9688 54.49 -0.2313 0.0636 0.2949 682.4552 0.108784 -419.648040 -419.642397 -419.641453 -419.677441 23.362 -1392.320107 -1401.221949 -1408.926505 -1296.871595 14468 gdb_14469 CC12C3CC1(C)CC23 2.74579 2.290170 1.899430 0.4822 78.83 -0.2313 0.0893 0.3207 857.0734 0.177222 -311.833960 -311.826299 -311.825355 -311.865201 30.479 -1917.986279 -1930.955007 -1942.217539 -1784.347569 14469 gdb_14470 CC12C3CC1(C)CN23 2.85013 2.303650 1.909390 1.8800 74.93 -0.2267 0.0831 0.3098 835.8198 0.165596 -327.874947 -327.867423 -327.866479 -327.906089 29.626 -1795.101819 -1807.267336 -1817.936871 -1667.778360 14470 gdb_14471 CC12C3CC1(C)OC23 2.87764 2.319180 1.928860 1.8201 71.30 -0.2226 0.0895 0.3121 818.5587 0.152973 -347.751496 -347.744054 -347.743110 -347.782613 29.168 -1729.906144 -1741.234564 -1751.311103 -1609.304561 14471 gdb_14472 CC12C3CC1(O)CC23 2.77734 2.364330 1.951120 0.7932 71.53 -0.2288 0.0769 0.3056 808.4765 0.153533 -347.759089 -347.751589 -347.750645 -347.790300 29.403 -1734.670819 -1745.962844 -1756.039383 -1614.128223 14472 gdb_14473 CC12C3CC1(O)CN23 2.88256 2.372370 1.959710 1.9665 67.76 -0.2232 0.0685 0.2917 787.8071 0.141665 -363.799434 -363.791943 -363.790999 -363.830888 28.638 -1611.383499 -1621.791990 -1631.275534 -1497.370761 14473 gdb_14474 CC12CC3C(C1)C23O 2.82003 2.300360 1.933060 1.2781 71.27 -0.2302 0.0688 0.2990 812.5657 0.153792 -347.753118 -347.745842 -347.744897 -347.783967 29.221 -1730.923963 -1742.356550 -1752.432462 -1610.154209 14474 gdb_14475 CC12CC3C(O1)C23O 2.97031 2.315070 1.959180 0.9698 63.91 -0.2257 0.0653 0.2910 774.8320 0.129504 -383.671161 -383.664100 -383.663156 -383.701916 27.881 -1543.161975 -1552.951743 -1561.842291 -1435.448173 14475 gdb_14476 OC12C3CC1(O)CC23 2.86609 2.359460 1.981210 1.6692 63.96 -0.2284 0.0663 0.2947 765.3187 0.129994 -383.677101 -383.669975 -383.669031 -383.707925 28.174 -1546.889379 -1556.638358 -1565.528906 -1439.218874 14476 gdb_14477 CC12CC3C(C1)C3C2 3.73859 2.085130 2.085100 0.0087 76.60 -0.2601 0.0837 0.3437 798.1118 0.180443 -311.892406 -311.885988 -311.885044 -311.922270 27.626 -1954.661670 -1968.410392 -1979.672923 -1820.158880 14477 gdb_14478 CC12CC3C(C1)C3O2 3.87253 2.196510 2.169400 1.3054 69.31 -0.2284 0.0858 0.3142 750.3562 0.156161 -347.813507 -347.807288 -347.806344 -347.843285 26.307 -1768.818604 -1780.914468 -1790.991007 -1647.376787 14478 gdb_14479 CC12CC3C(C1)N3C2 3.84901 2.126100 2.100310 1.7504 72.83 -0.2316 0.0791 0.3107 775.1709 0.168811 -327.932331 -327.926012 -327.925068 -327.962177 26.710 -1831.110795 -1844.032460 -1854.701996 -1702.974085 14479 gdb_14480 CC12CC3C(O1)C3O2 4.03814 2.296860 2.274820 1.4674 61.86 -0.2375 0.0862 0.3237 703.0686 0.132003 -383.737499 -383.731519 -383.730575 -383.767166 24.814 -1584.789667 -1595.257772 -1604.148320 -1476.393135 14480 gdb_14481 OC12CC3C(C1)C3C2 3.78941 2.134720 2.130640 1.3604 69.18 -0.2538 0.0723 0.3261 750.0304 0.156842 -347.815897 -347.809739 -347.808794 -347.845547 26.504 -1770.318351 -1782.452492 -1792.528404 -1648.796213 14481 gdb_14482 OC12CC3C(C1)N3C2 3.89879 2.175780 2.147840 1.3437 65.47 -0.2286 0.0640 0.2926 727.3397 0.145263 -363.854036 -363.848015 -363.847070 -363.883611 25.543 -1645.646745 -1656.977675 -1666.460591 -1530.454918 14482 gdb_14483 CC12C3C1C1(C)C2N31 4.88382 1.764980 1.718960 1.9680 71.61 -0.2051 0.0746 0.2797 847.6219 0.141108 -326.615350 -326.608202 -326.607257 -326.646134 27.990 -1632.544985 -1643.169340 -1652.652256 -1518.367840 14483 gdb_14484 CC12C3C4C1C4(C)C23 4.56945 1.771070 1.696860 0.1618 75.73 -0.2131 0.0896 0.3028 868.6839 0.152654 -310.569375 -310.562106 -310.561162 -310.600216 28.943 -1752.299430 -1763.737036 -1773.813576 -1631.780679 14484 gdb_14485 CC12C3C4C1C4(O)C23 4.70065 1.791030 1.719180 1.5072 67.99 -0.2152 0.0757 0.2909 817.8559 0.129104 -346.490570 -346.483695 -346.482750 -346.521001 27.714 -1566.515350 -1576.422462 -1585.312382 -1458.854259 14485 gdb_14486 CC12C3C4N1C2C34O 4.97223 1.797690 1.747720 0.8248 63.97 -0.2086 0.0640 0.2726 795.2689 0.117634 -362.535608 -362.528888 -362.527944 -362.565953 26.664 -1446.172929 -1455.288125 -1463.585676 -1344.835246 14486 gdb_14487 CC12C3C4N1C4(C)C23 4.48502 1.879520 1.767200 1.6868 71.66 -0.2074 0.0750 0.2824 830.7978 0.140998 -326.618402 -326.611242 -326.610297 -326.649189 28.107 -1634.460142 -1645.076967 -1654.559883 -1520.284880 14487 gdb_14488 OC12C3C4C1C4(O)C23 4.77789 1.824560 1.746370 1.2850 60.51 -0.2208 0.0701 0.2908 766.4563 0.105550 -382.412281 -382.405805 -382.404861 -382.442299 26.470 -1381.055065 -1389.434820 -1397.139376 -1286.249750 14488 gdb_14489 CC1(C#C)C2CC1C2 3.57193 1.994570 1.519290 0.5707 78.35 -0.2515 0.0486 0.3001 881.0532 0.153475 -310.582508 -310.575052 -310.574108 -310.613660 29.862 -1760.540505 -1771.860768 -1781.937307 -1640.216910 14489 gdb_14490 CC1(C#C)C2CC1O2 3.63985 2.033350 1.530390 2.1179 70.97 -0.2435 0.0411 0.2846 847.4416 0.128623 -346.493412 -346.486010 -346.485066 -346.524595 28.914 -1568.298731 -1577.875146 -1586.765693 -1461.109526 14490 gdb_14491 CC1(C#C)C2CN1C2 3.68198 2.040410 1.560130 1.6618 75.04 -0.2290 0.0296 0.2586 851.2549 0.141719 -326.605629 -326.598258 -326.597314 -326.636776 29.094 -1626.444970 -1636.929390 -1646.412934 -1512.495610 14491 gdb_14492 CC1(C#N)C2CC1C2 3.55741 2.032860 1.539160 4.0434 72.74 -0.2987 0.0296 0.3282 854.2972 0.143217 -326.691951 -326.684828 -326.683884 -326.722971 27.779 -1680.612802 -1691.252844 -1700.736388 -1566.583749 14492 gdb_14493 CC1(C#N)C2CC1N2 3.56512 2.065630 1.544970 3.7228 69.20 -0.2560 0.0198 0.2758 834.9118 0.131680 -342.725609 -342.718537 -342.717592 -342.756637 27.174 -1553.129328 -1562.912193 -1571.802113 -1445.482669 14493 gdb_14494 CC1(C#N)C2CC1O2 3.63349 2.071520 1.551370 5.1126 65.52 -0.2638 0.0206 0.2843 820.8687 0.118354 -362.601653 -362.594594 -362.593650 -362.632668 26.844 -1487.616761 -1496.519231 -1504.816783 -1386.699509 14494 gdb_14495 CC1(C#N)C2CN1C2 3.67018 2.079080 1.580660 4.2104 69.44 -0.2508 0.0093 0.2602 824.9967 0.131391 -342.712921 -342.705881 -342.704937 -342.743921 27.060 -1545.167494 -1554.970440 -1563.860987 -1437.503265 14495 gdb_14496 NC1(C#N)C2CC1C2 3.68151 2.031310 1.558380 2.9641 69.39 -0.2667 0.0267 0.2934 829.4869 0.132394 -342.739328 -342.732384 -342.731440 -342.770115 27.262 -1561.738124 -1571.601311 -1580.491858 -1453.940236 14496 gdb_14497 NC1(C#N)C2CC1N2 3.69995 2.058940 1.563410 2.8719 66.03 -0.2536 0.0173 0.2710 810.3537 0.120792 -358.772998 -358.766098 -358.765154 -358.803800 26.676 -1434.262181 -1443.263797 -1451.561349 -1332.851079 14497 gdb_14498 NC1(C#N)C2CC1O2 3.75991 2.070960 1.571030 4.1935 62.21 -0.2600 0.0179 0.2779 795.9314 0.107528 -378.648712 -378.641819 -378.640875 -378.679528 26.328 -1368.542536 -1376.659992 -1384.364548 -1273.877783 14498 gdb_14499 OC1(C#C)C2CC1C2 3.78370 2.000960 1.550550 1.1042 71.14 -0.2530 0.0359 0.2890 836.7539 0.129837 -346.511987 -346.504825 -346.503881 -346.542838 28.625 -1579.954710 -1589.681727 -1598.572275 -1472.557173 14499 gdb_14500 OC1(C#C)C2CC1N2 3.80645 2.025380 1.554790 1.9780 67.76 -0.2420 0.0259 0.2679 817.4227 0.118318 -362.547047 -362.539933 -362.538989 -362.577917 27.977 -1453.351005 -1462.218962 -1470.516513 -1352.342763 14500 gdb_14501 OC1(C#C)C2CC1O2 3.87458 2.031280 1.558880 1.6106 64.05 -0.2465 0.0279 0.2744 804.0843 0.104911 -382.422336 -382.415175 -382.414231 -382.453308 27.706 -1387.364668 -1395.314580 -1403.019135 -1293.157997 14501 gdb_14502 OC1(C#N)C2CC1C2 3.76771 2.036080 1.570630 3.2552 65.68 -0.2891 0.0167 0.3058 810.5929 0.119553 -362.618800 -362.612016 -362.611071 -362.649443 26.537 -1498.376658 -1507.451693 -1515.748617 -1397.225972 14502 gdb_14503 OC1(C#N)C2CC1N2 3.78978 2.061470 1.574970 2.7288 62.45 -0.2612 0.0062 0.2674 791.7041 0.107927 -378.652497 -378.645751 -378.644807 -378.683159 25.939 -1370.917657 -1379.127358 -1386.831913 -1276.156268 14503 gdb_14504 OC1(C#N)C2CC1O2 3.86071 2.070360 1.581490 3.9633 58.75 -0.2684 0.0072 0.2756 777.6468 0.094629 -398.527697 -398.520940 -398.519996 -398.558397 25.617 -1304.875473 -1312.189717 -1319.301277 -1216.875493 14504 gdb_14505 CC1(C=O)C2CC1C2 3.27581 2.101360 1.571550 2.5407 72.36 -0.2437 -0.0216 0.2221 861.5540 0.153447 -347.757642 -347.750164 -347.749219 -347.789329 28.629 -1733.762814 -1745.068644 -1755.144556 -1613.518912 14505 gdb_14506 CC1(C=O)C2CC1O2 4.00717 1.842100 1.471150 2.9103 65.19 -0.2349 -0.0279 0.2070 858.6237 0.128987 -383.673563 -383.666217 -383.665273 -383.705173 27.649 -1544.669252 -1554.280180 -1563.170727 -1437.491970 14506 gdb_14507 CC1(C=O)C2CN1C2 3.52609 2.046270 1.602720 1.9876 68.70 -0.2400 -0.0283 0.2117 837.8766 0.141387 -363.781799 -363.774300 -363.773356 -363.813787 28.035 -1600.317377 -1610.720849 -1620.204393 -1486.639730 14507 gdb_14508 OC1(C=O)C2CC1C2 4.23214 1.830660 1.504620 2.3550 66.13 -0.2604 -0.0419 0.2185 845.8051 0.130808 -383.693861 -383.687128 -383.686184 -383.724611 26.698 -1557.406429 -1567.402020 -1576.292568 -1449.689490 14508 gdb_14509 OC1(C=O)C2CC1N2 3.35865 2.241330 1.583450 2.8348 61.55 -0.2340 -0.0441 0.1899 797.3145 0.118166 -399.721830 -399.714588 -399.713643 -399.753948 26.965 -1426.353057 -1435.140066 -1443.436990 -1325.871924 14509 gdb_14510 OC1(C=O)C2CC1O2 4.32343 1.866490 1.517580 1.3176 58.72 -0.2512 -0.0468 0.2044 809.0377 0.105955 -419.609318 -419.602682 -419.601737 -419.639994 25.674 -1368.021703 -1376.300429 -1384.004357 -1273.373266 14510 gdb_14511 CC1(CO)C2CC1C2 3.47218 1.777240 1.471600 1.4535 74.78 -0.2579 0.0701 0.3280 935.3847 0.177886 -348.940845 -348.932992 -348.932048 -348.972738 30.938 -1848.381725 -1861.229345 -1872.491876 -1714.896128 14511 gdb_14512 CC1(CO)C2CC1O2 3.55845 1.804970 1.478180 1.5156 67.45 -0.2379 0.0670 0.3048 900.1403 0.152940 -384.858795 -384.850975 -384.850031 -384.890719 30.065 -1660.561379 -1671.651973 -1681.728513 -1540.210173 14512 gdb_14513 CCC1(C)C2CC1C2 3.25899 1.818210 1.478710 0.1384 81.89 -0.2790 0.0886 0.3676 977.6416 0.201002 -313.018372 -313.010236 -313.009291 -313.050526 32.309 -2033.363848 -2047.811616 -2060.259512 -1886.927093 14513 gdb_14514 CCC1(C)C2CC1O2 3.40252 1.798550 1.470460 1.9236 74.43 -0.2338 0.0852 0.3190 947.1490 0.176220 -348.936017 -348.927952 -348.927007 -348.968314 31.329 -1845.352112 -1858.066699 -1869.328603 -1712.120028 14514 gdb_14515 CCC1(O)C2CC1C2 3.60036 1.774640 1.495600 1.3499 74.93 -0.2549 0.0736 0.3285 938.7067 0.177371 -348.953662 -348.945840 -348.944896 -348.985453 31.098 -1856.424508 -1869.291580 -1880.554112 -1722.874905 14515 gdb_14516 CCC1(O)C2CC1O2 3.76733 1.762550 1.488270 1.7573 67.36 -0.2527 0.0766 0.3293 907.8261 0.153133 -384.872493 -384.864984 -384.864039 -384.904179 29.507 -1669.156997 -1680.442747 -1690.518659 -1548.656444 14516 gdb_14517 COC1(C)C2CC1C2 3.45349 1.947970 1.563150 1.0459 75.10 -0.2478 0.0913 0.3391 907.4807 0.176805 -348.942450 -348.934418 -348.933474 -348.974941 30.827 -1849.388877 -1862.124172 -1873.386704 -1716.278531 14517 gdb_14518 COC1(C)C2CC1O2 3.60406 1.928170 1.548550 1.7730 67.83 -0.2329 0.0796 0.3125 878.4875 0.152031 -384.857723 -384.849833 -384.848889 -384.889858 29.859 -1659.888689 -1670.935358 -1681.011897 -1539.669888 14518 gdb_14519 OCC1(O)C2CC1C2 3.80248 1.769550 1.496020 2.3896 67.48 -0.2544 0.0633 0.3177 891.5307 0.154359 -384.875979 -384.868544 -384.867600 -384.907394 29.502 -1671.344494 -1682.676679 -1692.753218 -1550.673885 14519 gdb_14520 OCC1(O)C2CC1N2 3.85281 1.772560 1.495290 2.1467 64.02 -0.2352 0.0519 0.2870 872.9147 0.143119 -400.910957 -400.903750 -400.902805 -400.942142 28.561 -1544.689332 -1555.275409 -1564.758325 -1430.251771 14520 gdb_14521 OCC1(O)C2CC1O2 3.94456 1.772530 1.496560 1.3809 60.19 -0.2535 0.0672 0.3206 857.7039 0.130192 -420.794597 -420.787547 -420.786603 -420.825748 27.813 -1483.943323 -1493.739366 -1502.629914 -1376.221991 14521 gdb_14522 CC1(CC1)C2CCC2 3.83886 1.342640 1.314200 0.0441 82.05 -0.2561 0.0833 0.3394 1089.0763 0.200797 -313.051371 -313.042957 -313.042013 -313.084276 32.676 -2054.071018 -2068.344338 -2080.792861 -1908.105522 14522 gdb_14523 CC1(CC1)C1CCO1 3.61630 1.667170 1.386800 1.6301 74.47 -0.2438 0.0863 0.3302 980.5545 0.177001 -348.977646 -348.969451 -348.968507 -349.010297 30.916 -1871.474684 -1884.107695 -1895.370227 -1738.464739 14523 gdb_14524 CC1(CC1)C2COC2 3.97827 1.390950 1.355880 1.8517 74.21 -0.2418 0.0789 0.3207 1022.1831 0.177011 -348.969178 -348.960852 -348.959908 -349.003235 30.798 -1866.160938 -1878.711745 -1889.974277 -1734.033270 14524 gdb_14525 CC1(CN1)C1CCO1 4.05805 1.448600 1.409410 1.4932 71.15 -0.2407 0.0761 0.3168 986.7967 0.165800 -365.017609 -365.009502 -365.008558 -365.050590 30.022 -1747.947655 -1759.746707 -1770.416242 -1621.522162 14525 gdb_14526 CC1(CO1)C1CCC1 3.74719 1.577040 1.313460 1.7009 74.44 -0.2597 0.0876 0.3473 1012.2182 0.176785 -348.980283 -348.972132 -348.971188 -349.012777 31.019 -1873.129425 -1885.790047 -1897.052578 -1740.020961 14526 gdb_14527 CC1(CO1)C1CCO1 3.76251 1.678910 1.371170 3.2829 67.11 -0.2435 0.0773 0.3208 949.1958 0.152757 -384.900146 -384.892095 -384.891151 -384.932949 29.380 -1686.509504 -1697.455143 -1707.531683 -1566.709878 14527 gdb_14528 CC1(CO1)C1COC1 3.81224 1.615450 1.347590 3.0463 66.86 -0.2437 0.0713 0.3150 957.1726 0.152998 -384.896584 -384.888609 -384.887665 -384.929185 29.213 -1684.274317 -1695.267647 -1705.344186 -1564.347934 14528 gdb_14529 C1CC(C1)C2(CC2)O 4.11090 1.363560 1.356380 1.3310 75.19 -0.2338 0.0669 0.3008 1035.9025 0.176447 -348.975966 -348.967470 -348.966525 -349.009282 31.922 -1870.420469 -1882.864600 -1894.126504 -1737.827817 14529 gdb_14530 OC1(CC1)C1CCO1 3.70560 1.700010 1.417230 1.2588 67.09 -0.2383 0.0705 0.3088 930.3254 0.152573 -384.898434 -384.890108 -384.889164 -384.931859 30.215 -1685.435208 -1696.208283 -1706.284822 -1566.025893 14530 gdb_14531 C1CC1(C2COC2)O 4.29372 1.388080 1.376960 3.2600 67.48 -0.2357 0.0593 0.2950 981.7879 0.152766 -384.893241 -384.884940 -384.883996 -384.926684 30.059 -1682.176554 -1692.965316 -1703.041856 -1562.778534 14531 gdb_14532 CC1(C#C)C2CCC12 4.33954 1.555360 1.403600 0.8963 78.61 -0.2369 0.0545 0.2914 951.7274 0.153063 -310.607109 -310.599273 -310.598329 -310.638658 30.732 -1775.977854 -1787.059663 -1797.136203 -1655.903380 14532 gdb_14533 CC1(C#C)C2CCN12 4.49307 1.592100 1.435050 1.9876 75.01 -0.2303 0.0441 0.2745 922.0375 0.141188 -326.642416 -326.634699 -326.633755 -326.673893 29.927 -1649.529143 -1659.796446 -1669.279989 -1535.786862 14533 gdb_14534 CC1(C#C)C2COC12 4.51920 1.593080 1.422250 1.2626 71.43 -0.2300 0.0401 0.2701 904.9368 0.128837 -346.522947 -346.515319 -346.514374 -346.554438 29.191 -1586.832209 -1596.266807 -1605.156727 -1479.836277 14534 gdb_14535 CC1(C#N)C2CCC12 4.32767 1.573010 1.416590 4.3722 72.94 -0.2774 0.0353 0.3128 924.4514 0.142960 -326.715781 -326.708324 -326.707379 -326.747164 28.521 -1695.566341 -1705.996796 -1715.479712 -1581.765074 14535 gdb_14536 CC1(C#N)C2CCN12 4.48322 1.609330 1.447820 5.2134 69.37 -0.2546 0.0238 0.2784 895.4967 0.130967 -342.749509 -342.742147 -342.741203 -342.780832 27.805 -1568.126793 -1577.727681 -1586.618228 -1460.665249 14536 gdb_14537 CC1(C#N)C2COC12 4.51652 1.609580 1.435250 3.5077 65.88 -0.2584 0.0197 0.2781 878.1352 0.118695 -362.630266 -362.623019 -362.622075 -362.661572 26.991 -1505.571676 -1514.356175 -1522.653726 -1404.837029 14537 gdb_14538 NC1(C#N)C2CCC12 4.55165 1.574000 1.438050 3.3052 69.79 -0.2690 0.0278 0.2969 898.9634 0.132081 -342.762839 -342.755559 -342.754615 -342.793990 28.036 -1576.491488 -1586.143832 -1595.034379 -1468.922013 14538 gdb_14539 NC1(C#N)C2CNC12 4.68739 1.604880 1.453940 4.5566 66.01 -0.2305 0.0192 0.2497 870.1194 0.120385 -358.791117 -358.783871 -358.782927 -358.822348 27.428 -1445.632016 -1454.416515 -1462.714066 -1344.490116 14539 gdb_14540 NC1(C#N)C2COC12 4.71553 1.607310 1.452430 2.5610 62.82 -0.2542 0.0140 0.2682 855.7488 0.107822 -378.673812 -378.666750 -378.665805 -378.704874 26.537 -1384.293012 -1392.304419 -1400.008347 -1289.782626 14540 gdb_14541 OC1(C#C)C2CCC12 4.70686 1.564510 1.441180 1.2007 71.62 -0.2393 0.0335 0.2728 905.4089 0.129350 -346.532756 -346.525211 -346.524267 -346.564046 29.450 -1592.987445 -1602.474126 -1611.364673 -1485.865383 14541 gdb_14542 OC1(C#C)C2COC12 4.93456 1.608400 1.464770 1.7993 64.10 -0.2326 0.0207 0.2533 856.2965 0.105354 -382.445497 -382.438328 -382.437384 -382.476526 27.628 -1401.898404 -1409.843296 -1417.547851 -1307.727501 14542 gdb_14543 OC1(C#N)C2CCC12 4.68848 1.580560 1.453480 3.8753 66.05 -0.2753 0.0133 0.2886 879.1000 0.119146 -362.639324 -362.632162 -362.631218 -362.670426 27.280 -1511.255653 -1520.093489 -1528.391041 -1410.392993 14543 gdb_14544 OC1(C#N)C2CNC12 4.86433 1.612470 1.473970 5.7074 62.26 -0.2501 0.0121 0.2621 848.5603 0.107944 -378.672442 -378.665615 -378.664670 -378.703256 26.176 -1383.433324 -1391.592196 -1399.296124 -1288.767317 14544 gdb_14545 OC1(C#N)C2COC12 4.92422 1.624040 1.478030 4.1242 58.69 -0.2635 -0.0012 0.2623 830.3486 0.094956 -398.550655 -398.543775 -398.542830 -398.581596 25.635 -1319.281824 -1326.518885 -1333.629817 -1231.433074 14545 gdb_14546 CC1(C=O)C2CCC12 4.58550 1.484340 1.366680 3.2668 73.23 -0.2464 -0.0143 0.2321 956.7786 0.153364 -347.790692 -347.782910 -347.781966 -347.822700 29.305 -1754.501986 -1765.617053 -1775.693593 -1634.459515 14546 gdb_14547 CC1(C=O)C2CCN12 4.70141 1.525520 1.399810 3.4231 69.18 -0.2419 -0.0233 0.2186 925.5878 0.141551 -363.826855 -363.819229 -363.818284 -363.858656 28.552 -1628.590423 -1638.914201 -1648.397117 -1514.795431 14547 gdb_14548 CC1(C=O)C2COC12 4.81382 1.508420 1.379030 2.9004 66.27 -0.2463 -0.0239 0.2224 911.9872 0.129335 -383.704333 -383.696868 -383.695923 -383.735956 27.716 -1563.977704 -1573.513958 -1582.403878 -1456.808579 14548 gdb_14549 OC1(C=O)C2CCC12 4.97470 1.524810 1.424800 2.5840 67.04 -0.2497 -0.0308 0.2189 901.1187 0.130130 -383.720313 -383.713095 -383.712151 -383.751608 27.604 -1574.005298 -1583.696547 -1592.587094 -1466.630350 14549 gdb_14550 OC1(C=O)C2COC12 5.25002 1.535320 1.427960 2.8442 60.56 -0.2386 -0.0392 0.1994 862.6315 0.105761 -419.629272 -419.622254 -419.621310 -419.660481 26.167 -1380.543018 -1388.582036 -1396.286591 -1286.229043 14550 gdb_14551 CC1(CO)C2CCC12 4.10590 1.442500 1.372790 1.3558 75.05 -0.2488 0.0753 0.3241 1004.7368 0.176929 -348.969902 -348.961554 -348.960610 -349.002246 31.951 -1866.615254 -1879.152257 -1890.414788 -1733.412664 14551 gdb_14552 CC1(CO)C2CCN12 4.04728 1.532340 1.450600 2.4962 70.97 -0.2344 0.0832 0.3176 954.3429 0.165881 -365.013453 -365.005473 -365.004529 -365.045507 30.638 -1745.339727 -1757.218473 -1767.888008 -1618.332533 14552 gdb_14553 CC1(CO)C2COC12 4.28060 1.451820 1.370160 2.1415 67.45 -0.2342 0.0658 0.3000 965.7244 0.152876 -384.885521 -384.877401 -384.876457 -384.917858 30.392 -1677.332185 -1688.234526 -1698.311065 -1557.240140 14553 gdb_14554 CCC1(C)C2CCC12 2.99099 1.775860 1.422770 0.1563 81.64 -0.2454 0.0881 0.3334 1012.1970 0.200534 -313.048012 -313.039532 -313.038588 -313.080441 33.153 -2051.963215 -2066.195119 -2078.643643 -1905.699025 14554 gdb_14555 CCC1(C)C2COC12 3.11493 1.812730 1.436370 1.6123 74.54 -0.2286 0.0801 0.3088 968.9987 0.176373 -348.963956 -348.955624 -348.954680 -348.996742 31.627 -1862.884086 -1875.431128 -1886.693660 -1729.958854 14555 gdb_14556 CCC1(O)C2CCC12 3.21355 1.729770 1.430810 1.3063 74.36 -0.2411 0.0703 0.3114 974.9702 0.176548 -348.973328 -348.965032 -348.964088 -349.005677 32.170 -1868.765100 -1881.334733 -1892.597264 -1735.565647 14556 gdb_14557 CCC1(O)C2COC12 3.39174 1.750040 1.437530 0.5803 67.27 -0.2253 0.0654 0.2907 934.1058 0.152644 -384.888020 -384.880023 -384.879079 -384.920150 30.494 -1678.900329 -1689.879854 -1699.956394 -1558.678390 14557 gdb_14558 COC1(C)C2CCC12 3.10782 1.953100 1.544570 1.1003 74.77 -0.2374 0.0878 0.3252 928.8567 0.176363 -348.967256 -348.958943 -348.957998 -348.999465 31.670 -1864.954865 -1877.513831 -1888.775735 -1731.667561 14558 gdb_14559 COC1(C)C2COC12 3.07317 2.106080 1.597210 1.4853 67.57 -0.2253 0.0731 0.2984 873.6988 0.152239 -384.880737 -384.872631 -384.871687 -384.912899 30.119 -1674.330181 -1685.241308 -1695.317847 -1554.128322 14559 gdb_14560 OCC1(O)C2CCC12 3.44593 1.704670 1.442830 2.0092 67.21 -0.2367 0.0582 0.2950 926.1892 0.153921 -384.896781 -384.889051 -384.888107 -384.928491 30.258 -1684.397936 -1695.545006 -1705.621545 -1563.912443 14560 gdb_14561 OCC1(O)C2COC12 3.59700 1.747620 1.457850 0.7220 60.04 -0.2242 0.0599 0.2841 881.2299 0.129907 -420.811939 -420.804460 -420.803515 -420.843507 28.646 -1494.825584 -1504.352426 -1513.242346 -1387.365923 14561 gdb_14562 C#CC#CC#CC#C 232663.78879 0.570310 0.570310 0.0096 119.42 -0.2383 -0.0774 0.1609 1770.3454 0.058203 -305.770200 -305.762411 -305.761467 -305.797957 27.635 -1252.180404 -1256.183284 -1261.515856 -1183.210263 14562 gdb_14563 C#CC#CC#CC#N 0.00000 0.567880 0.567880 5.3197 107.13 -0.2681 -0.1020 0.1661 1740.2182 0.047967 -321.866369 -321.859002 -321.858058 -321.893193 25.334 -1163.923146 -1167.301654 -1172.041230 -1100.744912 14563 gdb_14564 C(#CC#N)C#CC#N 0.00000 0.564950 0.564950 0.0006 95.14 -0.3024 -0.1281 0.1744 1712.2984 0.037484 -337.959005 -337.951981 -337.951037 -337.983290 23.324 -1073.448898 -1076.153462 -1080.300042 -1015.054793 14564 gdb_14565 C#CCC#CCC#C 7.49847 0.700150 0.683520 0.3546 76.56 -0.2543 0.0312 0.2856 1593.7731 0.103391 -308.163476 -308.154396 -308.153452 -308.199380 31.447 -1498.279394 -1505.026371 -1512.730926 -1407.679645 14565 gdb_14566 C#CCC#CCC#N 8.02637 0.697810 0.675790 3.5743 71.62 -0.2709 0.0118 0.2827 1568.6047 0.093128 -324.270309 -324.261609 -324.260664 -324.306019 29.336 -1416.713892 -1422.810142 -1429.921074 -1332.369779 14566 gdb_14567 C(C#CCC#N)C#N 9.16852 0.692940 0.660230 1.5573 66.72 -0.2958 -0.0072 0.2886 1550.4800 0.082820 -340.375991 -340.367656 -340.366712 -340.411735 27.270 -1334.426126 -1339.862237 -1346.380800 -1256.480723 14567 gdb_14568 C#CC#CCCC#N 19.79787 0.612190 0.598210 3.2293 81.07 -0.2582 -0.0295 0.2287 1702.2589 0.093792 -324.289967 -324.281529 -324.280585 -324.323466 29.090 -1429.049464 -1435.310121 -1442.421680 -1343.317929 14568 gdb_14569 C#CCCC#CC#C 20.00491 0.612590 0.598760 0.4545 86.94 -0.2463 -0.0168 0.2295 1736.0175 0.104008 -308.183094 -308.174273 -308.173329 -308.216781 31.223 -1510.589866 -1517.499367 -1525.203923 -1418.598929 14569 gdb_14570 C#CCCC#CC#N 20.13846 0.610830 0.597210 4.6917 79.41 -0.2806 -0.0446 0.2360 1704.0783 0.093899 -324.283198 -324.274784 -324.273840 -324.316745 28.872 -1424.801855 -1431.077573 -1438.189132 -1339.100441 14570 gdb_14571 C(CC#N)C#CC#N 19.99697 0.609980 0.596270 1.0213 73.54 -0.3029 -0.0579 0.2449 1671.5673 0.083599 -340.388515 -340.380460 -340.379516 -340.421882 26.834 -1342.285049 -1347.896862 -1354.415426 -1262.848057 14571 gdb_14572 C#CCCCCC#C 13.23166 0.603400 0.585380 0.0008 80.64 -0.2586 0.0519 0.3106 1815.4455 0.150587 -310.607973 -310.598360 -310.597416 -310.642949 34.071 -1776.520022 -1786.486748 -1796.563287 -1658.596021 14572 gdb_14573 C#CCCCCC#N 13.40017 0.601930 0.584330 3.4392 75.47 -0.2700 0.0327 0.3027 1782.4476 0.140463 -326.716451 -326.707233 -326.706288 -326.751210 31.904 -1695.986772 -1705.312183 -1714.795099 -1584.303975 14573 gdb_14574 C#CCCNCC#N 14.10430 0.631860 0.612590 3.5719 72.45 -0.2551 0.0177 0.2727 1697.8147 0.129195 -342.748777 -342.739721 -342.738777 -342.783319 31.092 -1567.667457 -1576.205344 -1585.095892 -1462.225864 14574 gdb_14575 C#CCCOCC#C 14.29154 0.658230 0.636740 1.0074 74.09 -0.2607 0.0283 0.2889 1663.9321 0.126541 -346.519121 -346.509781 -346.508836 -346.553916 32.291 -1584.431360 -1592.791662 -1601.681582 -1479.508717 14575 gdb_14576 C#CCCOCC#N 14.45205 0.657490 0.636370 3.9857 68.94 -0.2748 0.0050 0.2798 1631.8197 0.116286 -362.624539 -362.615569 -362.614625 -362.659169 30.215 -1501.977932 -1509.681232 -1517.978784 -1403.329125 14576 gdb_14577 C#CCNCCC#N 4.85444 0.828590 0.738660 3.9663 71.07 -0.2512 0.0314 0.2826 1455.7915 0.129600 -342.751590 -342.742650 -342.741706 -342.786190 30.985 -1569.432639 -1578.043318 -1586.933865 -1464.027443 14577 gdb_14578 C#CCOCCC#N 14.34790 0.657330 0.636020 3.4714 69.06 -0.2727 0.0164 0.2891 1631.3994 0.116287 -362.626730 -362.617750 -362.616806 -362.661379 30.205 -1503.352804 -1511.049830 -1519.347381 -1404.715920 14578 gdb_14579 C(CCC#N)CC#N 13.57116 0.600540 0.583360 0.0005 70.33 -0.3267 0.0209 0.3476 1749.3622 0.130306 -342.823969 -342.815137 -342.814193 -342.858512 29.779 -1614.851113 -1623.529563 -1632.420110 -1509.410149 14579 gdb_14580 C(CNCC#N)C#N 14.20270 0.630670 0.611820 0.9415 67.38 -0.2703 0.0068 0.2771 1665.1872 0.118981 -358.855809 -358.847121 -358.846176 -358.890181 29.015 -1486.226829 -1494.106459 -1502.403383 -1387.055934 14580 gdb_14581 C(COCC#N)C#N 14.48930 0.656790 0.635810 1.4805 63.93 -0.3054 -0.0066 0.2988 1599.1345 0.105994 -378.731013 -378.722394 -378.721450 -378.765501 28.172 -1420.187154 -1427.221530 -1434.926085 -1327.826614 14581 gdb_14582 C#CC#CC#CC=O 48.41504 0.560910 0.554490 3.6667 100.86 -0.2595 -0.1043 0.1553 1801.5943 0.057802 -342.932283 -342.924293 -342.923348 -342.965013 26.649 -1217.213093 -1221.089216 -1226.421160 -1151.107530 14582 gdb_14583 C(=O)C#CC#CC#N 47.31512 0.558580 0.552060 2.6480 88.85 -0.2944 -0.1283 0.1661 1771.6672 0.047464 -359.026470 -359.018836 -359.017892 -359.059078 24.540 -1127.712112 -1130.922448 -1135.662023 -1067.907366 14583 gdb_14584 C(=O)C#CC#CC=O 24.20402 0.545620 0.544120 2.4353 83.38 -0.2890 -0.1069 0.1822 1835.6311 0.057428 -380.094052 -380.085810 -380.084866 -380.128183 25.708 -1182.048743 -1185.766107 -1191.098678 -1116.566297 14584 gdb_14585 C#CCCC#CC=O 18.96454 0.585530 0.571980 3.3286 76.37 -0.2680 -0.0633 0.2047 1793.8614 0.103858 -345.348794 -345.339723 -345.338779 -345.384162 29.978 -1477.892254 -1484.644251 -1492.348806 -1386.700136 14585 gdb_14586 C(CC#N)C#CC=O 19.05494 0.584150 0.570760 1.8795 70.70 -0.2784 -0.0746 0.2038 1760.8843 0.093576 -361.454917 -361.446212 -361.445268 -361.490074 27.927 -1395.881220 -1401.973705 -1409.085265 -1310.934072 14586 gdb_14587 C#CCC#CCC=O 7.07641 0.670280 0.651470 2.1728 72.46 -0.2515 -0.0309 0.2206 1642.0555 0.103171 -345.345443 -345.336329 -345.335385 -345.381885 30.346 -1475.789471 -1482.514485 -1490.219041 -1385.271298 14587 gdb_14588 C(C=O)C#CCC#N 7.46949 0.663800 0.648840 2.2970 67.65 -0.2646 -0.0404 0.2241 1616.8307 0.092871 -361.451796 -361.443053 -361.442108 -361.488245 28.274 -1393.922765 -1399.991404 -1407.102336 -1309.786358 14588 gdb_14589 C(C=O)C#CCC=O 8.14282 0.612800 0.602620 1.8116 68.69 -0.2568 -0.0366 0.2203 1738.3410 0.102892 -382.527084 -382.517906 -382.516962 -382.564564 29.274 -1453.094981 -1459.779207 -1467.483762 -1362.972138 14589 gdb_14590 C#CCN=CNC=O 3.98156 1.093700 0.862510 1.9650 69.51 -0.2557 -0.0226 0.2330 1242.7470 0.105645 -378.711291 -378.702911 -378.701967 -378.744831 29.041 -1407.811421 -1414.995772 -1422.700327 -1314.856003 14590 gdb_14591 C(C#N)N=CNC=O 4.09677 1.091500 0.866430 5.1235 64.86 -0.2736 -0.0377 0.2359 1216.0787 0.095293 -394.817372 -394.809334 -394.808389 -394.850785 27.018 -1325.774032 -1332.283811 -1339.394743 -1239.116294 14591 gdb_14592 C#CCN=COC=O 8.24468 0.857540 0.783600 3.7404 63.92 -0.2757 -0.0307 0.2450 1335.4549 0.092443 -398.577922 -398.569490 -398.568546 -398.611774 28.274 -1336.392112 -1342.655279 -1349.766839 -1250.370041 14592 gdb_14593 C(C#N)N=COC=O 5.69753 0.903640 0.783680 1.9588 60.27 -0.3011 -0.0401 0.2609 1309.3023 0.082018 -414.681215 -414.673200 -414.672256 -414.714584 26.299 -1252.605228 -1258.240886 -1264.759450 -1172.657444 14593 gdb_14594 C(C=O)N=CNC=O 5.67746 0.854000 0.781070 5.2082 65.39 -0.2455 -0.0339 0.2116 1371.5644 0.104811 -415.879687 -415.871116 -415.870172 -415.914390 28.203 -1376.805574 -1383.869443 -1391.573999 -1284.323925 14594 gdb_14595 C(C=O)N=COC=O 12.05749 0.637910 0.633780 2.6514 62.23 -0.2623 -0.0415 0.2208 1629.2923 0.091881 -435.753486 -435.745022 -435.744077 -435.787922 27.311 -1309.884249 -1316.126709 -1323.237641 -1223.972620 14595 gdb_14596 N=COCC#CC#C 5.35600 0.818340 0.726360 3.2844 77.48 -0.2588 -0.0370 0.2218 1454.2544 0.093120 -361.394156 -361.385654 -361.384709 -361.428363 28.976 -1357.753146 -1363.973015 -1371.083947 -1272.209864 14596 gdb_14597 N=COCC#CC#N 5.45036 0.808500 0.721270 4.1476 70.29 -0.2883 -0.0644 0.2238 1433.3040 0.082846 -377.492001 -377.483881 -377.482936 -377.526087 26.756 -1270.547593 -1276.117990 -1282.635926 -1191.305756 14597 gdb_14598 C#CC#CCCC=O 14.35383 0.590900 0.577090 1.8860 81.36 -0.2477 -0.0358 0.2118 1782.6575 0.103755 -345.359461 -345.350607 -345.349662 -345.393998 30.081 -1484.585893 -1491.474059 -1499.177987 -1392.872315 14598 gdb_14599 C(CC#CC#N)C=O 14.49077 0.588400 0.574850 3.4660 74.14 -0.2725 -0.0528 0.2196 1751.7769 0.093582 -361.459116 -361.450648 -361.449703 -361.493546 27.800 -1398.516131 -1404.757335 -1411.868267 -1313.112783 14599 gdb_14600 C#CC#CCNC=O 9.23973 0.683080 0.679190 3.2393 77.97 -0.2501 -0.0284 0.2217 1568.1846 0.093698 -361.428938 -361.420424 -361.419479 -361.463186 29.148 -1379.579164 -1385.791503 -1392.902435 -1294.061610 14600 gdb_14601 C(C#CC#N)NC=O 8.36805 0.699120 0.690260 4.2518 70.60 -0.2762 -0.0554 0.2208 1513.3029 0.083509 -377.527818 -377.519716 -377.518772 -377.561815 26.877 -1293.023083 -1298.604775 -1305.123339 -1213.725398 14601 gdb_14602 C#CC#CCOC=O 5.89060 0.779180 0.704680 3.7675 73.13 -0.2637 -0.0419 0.2218 1470.3476 0.080875 -381.296868 -381.288556 -381.287612 -381.331033 27.958 -1308.974989 -1314.425532 -1320.944096 -1230.142916 14602 gdb_14603 C(C#CC#N)OC=O 6.29048 0.755120 0.690700 4.3423 66.13 -0.3012 -0.0699 0.2313 1465.7642 0.070601 -397.393960 -397.386031 -397.385086 -397.427993 25.755 -1221.296921 -1226.098620 -1232.023560 -1148.759391 14603 gdb_14604 N=COCC#CC=O 6.12521 0.744930 0.681360 2.2065 67.73 -0.2788 -0.0752 0.2035 1527.5019 0.092925 -398.559596 -398.550873 -398.549929 -398.595031 27.811 -1324.892382 -1330.972944 -1338.084504 -1239.863658 14604 gdb_14605 C(CC#CC=O)C=O 15.33229 0.558800 0.548380 1.9185 71.00 -0.2663 -0.0677 0.1986 1851.7680 0.103531 -382.524927 -382.515777 -382.514833 -382.561633 28.893 -1451.741444 -1458.443240 -1466.147796 -1361.132909 14605 gdb_14606 C(C#CC=O)NC=O 8.89247 0.655390 0.652210 3.9073 68.05 -0.2696 -0.0700 0.1996 1612.2711 0.093528 -398.594376 -398.585643 -398.584698 -398.629899 27.954 -1346.717145 -1352.791432 -1359.902364 -1261.743641 14606 gdb_14607 C(C#CC=O)OC=O 7.02195 0.702750 0.655820 1.9353 63.35 -0.2830 -0.0796 0.2034 1555.4578 0.080675 -418.461972 -418.453429 -418.452485 -418.497422 26.820 -1275.903382 -1281.208343 -1287.726907 -1197.621634 14607 gdb_14608 N=COCCCC#C 12.96436 0.612500 0.591300 3.3450 73.94 -0.2633 0.0195 0.2827 1789.1568 0.139747 -363.824694 -363.815188 -363.814244 -363.860893 31.893 -1627.234376 -1636.378437 -1645.861981 -1516.199168 14608 gdb_14609 N=COCCCC#N 13.31497 0.610190 0.589870 5.2614 68.93 -0.2739 0.0105 0.2844 1756.9249 0.129517 -379.932161 -379.923029 -379.922085 -379.968247 29.778 -1546.066714 -1554.556284 -1563.446831 -1441.337972 14609 gdb_14610 C#CCCCCC=O 12.20361 0.572300 0.561790 2.1742 75.87 -0.2512 -0.0232 0.2281 1875.1727 0.150593 -347.785255 -347.775664 -347.774720 -347.820910 32.806 -1751.090220 -1761.070123 -1771.146663 -1633.336274 14610 gdb_14611 C(CCC#N)CC=O 12.42791 0.570220 0.560290 2.4183 70.77 -0.2606 -0.0317 0.2289 1842.4689 0.140375 -363.893374 -363.884156 -363.883212 -363.928863 30.692 -1670.331694 -1679.656478 -1689.140021 -1558.850955 14611 gdb_14612 C(CNCC#N)C=O 12.91478 0.597820 0.585410 2.3504 67.79 -0.2611 -0.0352 0.2259 1758.3510 0.128978 -379.925322 -379.916224 -379.915280 -379.960717 29.937 -1541.775180 -1550.286085 -1559.176632 -1436.612830 14612 gdb_14613 C#CCOCCC=O 12.91081 0.622490 0.607850 2.5942 69.45 -0.2572 -0.0293 0.2280 1724.5201 0.126341 -383.695053 -383.685687 -383.684743 -383.730642 31.122 -1558.154420 -1566.497780 -1575.388327 -1453.473996 14613 gdb_14614 C(COCC#N)C=O 13.04440 0.621430 0.607360 3.2247 64.40 -0.2671 -0.0391 0.2280 1691.9474 0.116055 -399.800008 -399.790995 -399.790051 -399.835502 29.080 -1475.410456 -1483.086146 -1491.383698 -1377.047793 14614 gdb_14615 C(CNCC=O)C#N 14.72932 0.588300 0.575400 1.8046 67.48 -0.2588 -0.0373 0.2215 1779.1673 0.128944 -379.928944 -379.919820 -379.918876 -379.964292 30.062 -1544.048018 -1552.542607 -1561.433155 -1438.856174 14615 gdb_14616 C#CCCOCC=O 15.65264 0.612510 0.596020 2.1806 68.52 -0.2602 -0.0314 0.2287 1745.3978 0.126145 -383.699986 -383.690519 -383.689575 -383.735769 31.313 -1561.249922 -1569.529903 -1578.420451 -1456.691235 14616 gdb_14617 C(COCC=O)C#N 16.03178 0.610220 0.594400 1.3602 63.62 -0.2700 -0.0403 0.2297 1713.9566 0.115864 -399.806998 -399.797889 -399.796945 -399.842610 29.260 -1479.796744 -1487.412193 -1495.709745 -1381.508127 14617 gdb_14618 C#CCCCNC=O 6.64531 0.699440 0.685830 3.4309 72.40 -0.2539 0.0274 0.2813 1602.2630 0.140606 -363.857400 -363.848120 -363.847175 -363.893052 31.922 -1647.757685 -1657.043564 -1666.526480 -1536.379230 14618 gdb_14619 C(CC#N)CNC=O 6.03589 0.735800 0.708660 4.8479 67.10 -0.2632 0.0152 0.2784 1521.9498 0.130369 -379.965521 -379.956587 -379.955643 -380.001573 29.836 -1567.000415 -1575.614231 -1584.504778 -1462.250337 14619 gdb_14620 C#CCCCOC=O 8.12351 0.657750 0.630120 3.7284 68.83 -0.2717 0.0047 0.2764 1672.2909 0.127744 -383.728271 -383.719166 -383.718222 -383.763577 30.763 -1578.999014 -1587.506154 -1596.396701 -1474.141005 14620 gdb_14621 C(CC#N)COC=O 8.56069 0.650100 0.625330 4.0631 63.99 -0.2915 -0.0050 0.2864 1649.1418 0.117507 -399.835206 -399.826471 -399.825527 -399.870339 28.666 -1497.497518 -1505.347655 -1513.645207 -1398.908324 14621 gdb_14622 N=COCCCC=O 13.37579 0.573380 0.564050 3.2521 69.36 -0.2590 -0.0290 0.2300 1858.1187 0.139637 -401.002396 -400.992913 -400.991969 -401.038852 30.694 -1602.068128 -1611.225994 -1620.709537 -1490.938166 14622 gdb_14623 N=COCCNC=O 4.69805 1.079460 0.912970 4.9344 64.16 -0.2397 0.0021 0.2418 1205.0165 0.130902 -417.084928 -417.076533 -417.075589 -417.119114 28.887 -1505.253529 -1514.204945 -1523.095492 -1399.076496 14623 gdb_14624 N=COCCOC=N 2.55507 1.630170 1.070590 2.7248 64.68 -0.2610 0.0183 0.2793 1078.5740 0.129270 -417.043500 -417.034601 -417.033657 -417.079173 29.469 -1479.257086 -1487.892237 -1496.782785 -1374.013159 14624 gdb_14625 N=COCCOC=O 2.69356 1.485090 1.025360 4.1348 60.59 -0.2703 0.0001 0.2704 1097.7905 0.117094 -436.946384 -436.937732 -436.936788 -436.981570 28.444 -1430.586861 -1438.488454 -1446.786005 -1331.774901 14625 gdb_14626 C(CCC=O)CC=O 12.22695 0.540320 0.536350 0.0024 71.24 -0.2525 -0.0305 0.2221 1942.2344 0.150425 -384.962582 -384.952966 -384.952022 -384.999032 31.610 -1725.688656 -1735.652243 -1745.728783 -1608.177555 14626 gdb_14627 C(CC=O)CNC=O 6.00603 0.722060 0.685120 3.3544 67.30 -0.2511 -0.0238 0.2273 1570.4366 0.140546 -401.035247 -401.025960 -401.025016 -401.071313 30.767 -1622.682426 -1631.963284 -1641.446827 -1511.307736 14627 gdb_14628 C(CC=O)COC=O 8.31682 0.615250 0.598590 2.8057 64.46 -0.2633 -0.0339 0.2294 1738.8714 0.127601 -420.905809 -420.896687 -420.895743 -420.941842 29.579 -1553.729854 -1562.225699 -1571.116246 -1449.072021 14628 gdb_14629 C(COCC=O)C=O 15.06683 0.576130 0.567480 1.3036 63.98 -0.2611 -0.0352 0.2259 1814.1439 0.125943 -420.875698 -420.866202 -420.865258 -420.912230 30.167 -1534.834931 -1543.096087 -1551.986634 -1430.490224 14629 gdb_14630 C(CNC=O)NC=O 5.80657 0.913660 0.825100 0.0005 63.16 -0.2510 0.0205 0.2715 1315.1750 0.130573 -417.108868 -417.099896 -417.098951 -417.144032 29.973 -1520.276094 -1528.865438 -1537.755358 -1414.712765 14630 gdb_14631 C(COC=O)NC=O 3.54214 1.176970 1.040580 2.6408 59.17 -0.2673 0.0031 0.2704 1120.1430 0.117824 -436.980481 -436.971828 -436.970884 -437.015601 28.591 -1451.983035 -1459.884001 -1468.181552 -1353.129660 14631 gdb_14632 C(COC=O)OC=O 2.82807 1.358860 0.980530 5.4954 56.45 -0.2891 -0.0031 0.2860 1120.8051 0.104722 -456.849119 -456.840547 -456.839603 -456.885625 27.463 -1381.823136 -1388.886377 -1396.590933 -1290.577053 14632 gdb_14633 CC#CC#CC#CC 80.02236 0.499370 0.499370 0.0005 113.25 -0.2197 -0.0349 0.1848 2173.8255 0.104726 -308.219950 -308.210488 -308.209543 -308.255531 30.762 -1533.717337 -1540.224606 -1547.928534 -1442.914902 14633 gdb_14634 CC#CC#CCC#C 9.56049 0.617160 0.583920 0.8066 90.12 -0.2327 -0.0076 0.2251 1839.5958 0.103928 -308.190269 -308.180959 -308.180015 -308.226737 31.228 -1515.092243 -1521.694892 -1529.399448 -1424.846408 14634 gdb_14635 CC#CC#CCC#N 10.00945 0.613750 0.582470 4.3212 84.94 -0.2479 -0.0241 0.2238 1811.1505 0.093622 -324.296643 -324.287707 -324.286762 -324.332961 29.156 -1433.238714 -1439.186871 -1446.297803 -1349.276127 14635 gdb_14636 CC#CC#CCC=O 12.55092 0.562360 0.545280 2.9417 86.63 -0.2361 -0.0355 0.2006 1942.0970 0.103671 -345.372524 -345.363171 -345.362227 -345.409257 30.171 -1492.783043 -1499.358082 -1507.062637 -1402.447474 14636 gdb_14637 CC#CCC#CC#C 5.86810 0.692580 0.624240 1.1775 87.09 -0.2419 -0.0136 0.2284 1714.7069 0.103797 -308.188935 -308.179627 -308.178683 -308.224701 31.448 -1514.255146 -1520.859050 -1528.563606 -1423.568800 14637 gdb_14638 CC#CCC#CC#N 5.84018 0.693960 0.625050 5.2812 79.87 -0.2681 -0.0412 0.2268 1678.8340 0.093646 -324.289287 -324.280381 -324.279436 -324.324940 29.139 -1428.622757 -1434.589740 -1441.700672 -1344.242877 14638 gdb_14639 CC#CCC#CC=O 7.19463 0.633650 0.586570 4.0855 77.36 -0.2616 -0.0607 0.2009 1798.4375 0.103611 -345.355166 -345.345592 -345.344647 -345.392806 30.231 -1481.890741 -1488.327101 -1496.031029 -1392.124324 14639 gdb_14640 CC#CCCC#CC 16.54761 0.541040 0.530790 0.0001 87.21 -0.2382 0.0521 0.2903 2087.8580 0.150560 -310.630031 -310.619391 -310.618446 -310.669575 34.290 -1790.361616 -1799.683889 -1809.759801 -1675.304075 14640 gdb_14641 CC#CCCCC#C 7.68449 0.612350 0.575200 0.7376 83.64 -0.2433 0.0445 0.2878 1893.9960 0.150588 -310.618681 -310.608591 -310.607647 -310.655529 34.205 -1783.239388 -1792.906792 -1802.983332 -1666.490084 14641 gdb_14642 CC#CCCCC#N 7.87342 0.610020 0.574180 4.1274 78.51 -0.2543 0.0263 0.2806 1861.9672 0.140430 -326.727184 -326.717487 -326.716543 -326.763714 32.056 -1702.721826 -1711.746661 -1721.230204 -1592.150348 14642 gdb_14643 CC#CCNCC#N 4.27599 0.835880 0.726940 4.6336 74.13 -0.2516 0.0154 0.2670 1509.0758 0.129389 -342.759208 -342.749783 -342.748839 -342.795558 31.158 -1574.213003 -1582.519340 -1591.409887 -1469.905947 14643 gdb_14644 CC#CCOCC#C 7.52851 0.669160 0.621690 1.2336 77.64 -0.2475 0.0183 0.2658 1749.9674 0.126233 -346.524375 -346.514528 -346.513584 -346.561082 32.489 -1587.728292 -1595.770447 -1604.660995 -1484.005447 14644 gdb_14645 CC#CCOCC#N 7.56283 0.669720 0.622430 4.7561 72.60 -0.2600 -0.0021 0.2578 1715.9753 0.115957 -362.629996 -362.620516 -362.619571 -362.666514 30.430 -1505.402249 -1512.785520 -1521.082444 -1407.938178 14645 gdb_14646 CC#CCCCC=O 8.45363 0.570900 0.548720 2.8171 78.95 -0.2462 -0.0225 0.2236 1966.2725 0.150509 -347.796269 -347.786155 -347.785211 -347.834599 32.961 -1758.001604 -1767.653320 -1777.729859 -1641.926244 14646 gdb_14647 CC#CCCNC=O 6.67070 0.701770 0.671190 3.5805 74.96 -0.2428 0.0270 0.2698 1662.7952 0.140473 -363.868924 -363.859081 -363.858136 -363.907013 32.141 -1654.989099 -1663.921690 -1673.404606 -1545.139884 14647 gdb_14648 CC#CCCOC=N 13.35494 0.584620 0.566030 3.6463 76.79 -0.2530 0.0206 0.2736 1908.4385 0.139690 -363.836865 -363.826829 -363.825885 -363.875912 32.012 -1634.871788 -1643.683269 -1653.166813 -1525.623726 14648 gdb_14649 CC#CCCOC=O 12.07463 0.594730 0.590770 4.3665 71.86 -0.2591 0.0051 0.2642 1826.0280 0.127733 -383.740502 -383.730899 -383.729954 -383.777829 30.874 -1586.674077 -1594.868717 -1603.758637 -1483.084264 14649 gdb_14650 CC#CCNCC=O 3.61765 0.888580 0.783230 3.1383 73.29 -0.2387 -0.0237 0.2150 1466.0934 0.139465 -363.831110 -363.821352 -363.820407 -363.868338 32.158 -1631.260474 -1640.246403 -1649.729319 -1520.870973 14650 gdb_14651 CC#CCOCC=O 9.97035 0.605880 0.577360 3.2402 71.81 -0.2539 -0.0285 0.2253 1848.7244 0.125855 -383.705594 -383.695601 -383.694657 -383.743712 31.501 -1564.768993 -1572.718904 -1581.609452 -1461.675539 14651 gdb_14652 CC#CCOC=NC 13.12810 0.599630 0.579970 2.8499 79.92 -0.2466 0.0204 0.2670 1917.6031 0.138557 -363.826904 -363.816736 -363.815792 -363.865319 32.605 -1628.621171 -1637.349821 -1646.833365 -1518.976523 14652 gdb_14653 CN=COCCC#C 14.46194 0.626240 0.607040 2.3746 76.20 -0.2519 0.0214 0.2733 1788.9508 0.138923 -363.821770 -363.812126 -363.811182 -363.858036 32.373 -1625.399540 -1634.457005 -1643.940548 -1514.406375 14653 gdb_14654 CN=COCCC#N 15.08505 0.623050 0.605100 2.5399 71.13 -0.2645 0.0097 0.2742 1758.5098 0.128611 -379.928578 -379.919294 -379.918350 -379.964438 30.341 -1543.818350 -1552.212537 -1561.103085 -1438.947790 14654 gdb_14655 CN=COCCC=O 14.80780 0.585860 0.577540 2.5951 71.43 -0.2563 -0.0352 0.2211 1862.6791 0.138690 -400.997276 -400.987622 -400.986677 -401.033779 31.247 -1598.855281 -1607.905844 -1617.388760 -1487.754813 14655 gdb_14656 CCC#CC#CC#C 19.60527 0.560280 0.548410 1.6607 106.17 -0.2310 -0.0452 0.1858 1948.0414 0.104834 -308.205763 -308.196919 -308.195975 -308.239458 30.886 -1524.814867 -1531.709936 -1539.414491 -1432.828950 14656 gdb_14657 CCC#CC#CC#N 19.60217 0.558050 0.546280 6.4821 96.27 -0.2644 -0.0712 0.1932 1916.1851 0.094798 -324.304430 -324.296027 -324.295083 -324.337952 28.471 -1438.125126 -1444.407746 -1451.519306 -1352.408024 14657 gdb_14658 C#CC#CC#CCO 25.41956 0.549050 0.539250 2.0963 98.18 -0.2347 -0.0551 0.1796 1903.8054 0.081251 -344.118376 -344.109747 -344.108803 -344.151860 29.452 -1333.645505 -1338.897756 -1345.416319 -1254.642122 14658 gdb_14659 C(C#CC#CC#N)O 25.38693 0.546910 0.537170 6.6773 88.06 -0.2676 -0.0812 0.1864 1871.7070 0.071054 -360.216210 -360.207978 -360.207034 -360.249553 27.171 -1246.433049 -1251.045241 -1256.970808 -1173.718561 14659 gdb_14660 CCC#CC#CC=O 16.72035 0.542710 0.529090 4.8589 91.64 -0.2566 -0.0796 0.1770 1999.5772 0.104726 -345.369532 -345.360448 -345.359503 -345.405215 29.617 -1490.905536 -1497.649375 -1505.353303 -1399.911083 14660 gdb_14661 C(C#CC#CC=O)O 20.06296 0.532680 0.520590 4.6644 83.99 -0.2630 -0.0836 0.1795 1951.1433 0.080988 -381.282296 -381.273432 -381.272488 -381.317230 28.333 -1299.830928 -1304.935086 -1311.453649 -1221.481409 14661 gdb_14662 CCC#CC#CCC 11.84941 0.539270 0.522460 0.0001 97.53 -0.2243 0.0004 0.2247 2162.8841 0.152067 -310.639513 -310.629692 -310.628747 -310.675309 33.581 -1796.311656 -1806.147860 -1816.223772 -1678.902212 14662 gdb_14663 CCC#CC#CCO 13.34410 0.529090 0.513780 1.3482 90.02 -0.2278 -0.0136 0.2142 2114.2247 0.128317 -346.553095 -346.543426 -346.542481 -346.589053 32.287 -1605.750350 -1613.904202 -1622.794122 -1501.557501 14663 gdb_14664 C(C#CC#CCO)O 15.30634 0.518900 0.505060 0.0006 82.22 -0.2314 -0.0260 0.2054 2065.9464 0.104522 -382.466352 -382.456787 -382.455843 -382.503770 31.015 -1414.985104 -1421.426484 -1429.131040 -1324.823356 14664 gdb_14665 CC#CCC#CCO 5.61276 0.629060 0.588440 1.4290 78.09 -0.2424 0.0320 0.2744 1869.6309 0.127153 -346.538652 -346.528447 -346.527503 -346.577309 32.925 -1596.687238 -1604.504745 -1613.395292 -1494.188035 14665 gdb_14666 CCC#CCC#CC 4.83959 0.656670 0.608350 0.2777 85.14 -0.2383 0.0493 0.2876 1890.1908 0.150873 -310.624232 -310.613833 -310.612889 -310.665028 34.150 -1786.722691 -1796.196194 -1806.272734 -1672.450792 14666 gdb_14667 CCC#CCCC#C 13.49357 0.577790 0.561730 0.8385 84.60 -0.2462 0.0439 0.2901 1955.8434 0.151045 -310.618097 -310.608179 -310.607235 -310.656505 33.958 -1782.872923 -1792.648258 -1802.724798 -1667.102533 14667 gdb_14668 CCC#CCCC#N 13.58699 0.576650 0.560820 4.3778 79.18 -0.2596 0.0255 0.2851 1920.9299 0.140837 -326.726183 -326.716654 -326.715710 -326.763418 31.840 -1702.093690 -1711.223946 -1720.707489 -1591.964605 14668 gdb_14669 C#CCCC#CCO 10.84896 0.587540 0.576680 1.7110 77.23 -0.2470 0.0289 0.2759 1855.0896 0.127352 -346.532644 -346.522950 -346.522005 -346.569124 32.707 -1592.917164 -1601.055328 -1609.945248 -1489.051874 14669 gdb_14670 C(CC#N)C#CCO 10.29045 0.593940 0.578010 4.9491 71.77 -0.2615 0.0150 0.2765 1809.9097 0.117115 -362.640483 -362.631158 -362.630214 -362.676852 30.612 -1511.982936 -1519.463470 -1527.761022 -1414.425366 14670 gdb_14671 CCC#CCCC=O 11.67295 0.552500 0.541060 2.8598 79.25 -0.2450 -0.0257 0.2194 2013.2627 0.150915 -347.794746 -347.784858 -347.783914 -347.831637 32.787 -1757.045908 -1766.839441 -1776.915980 -1640.067563 14671 gdb_14672 CCC#CCNC=O 6.12020 0.671350 0.648650 3.9436 75.81 -0.2459 0.0262 0.2721 1738.2070 0.140795 -363.865181 -363.855568 -363.854624 -363.902866 31.893 -1652.640333 -1661.717251 -1671.200794 -1542.537604 14672 gdb_14673 CCC#CCOC=N 4.73151 0.759030 0.703920 3.8787 75.89 -0.2595 0.0200 0.2794 1626.7115 0.140241 -363.831390 -363.821809 -363.820865 -363.868821 31.736 -1631.436176 -1640.533174 -1650.016718 -1521.174060 14673 gdb_14674 CCC#CCOC=O 4.24544 0.788510 0.702490 4.3571 71.23 -0.2666 0.0019 0.2685 1585.5426 0.128025 -383.734631 -383.725253 -383.724308 -383.771884 30.732 -1582.989971 -1591.325801 -1600.215721 -1479.353723 14674 gdb_14675 C(CC#CCO)C=O 9.14339 0.560310 0.550290 1.4912 71.51 -0.2516 -0.0310 0.2206 1916.8423 0.127458 -383.711924 -383.702287 -383.701343 -383.749075 31.444 -1568.741125 -1576.914429 -1585.804977 -1465.040870 14675 gdb_14676 C(C#CCO)NC=O 8.24069 0.636900 0.627710 3.6720 68.82 -0.2500 0.0215 0.2715 1713.6527 0.117109 -399.779718 -399.770335 -399.769391 -399.816323 30.632 -1462.678298 -1470.121810 -1478.419362 -1365.012798 14676 gdb_14677 OCC#CCOC=N 4.28304 0.799550 0.708710 3.8478 68.65 -0.2620 0.0121 0.2741 1535.2967 0.116540 -399.745686 -399.736331 -399.735387 -399.781933 30.501 -1441.322912 -1448.783994 -1457.081546 -1343.432763 14677 gdb_14678 C(C#CCOC=O)O 5.65655 0.705400 0.662370 4.5582 64.37 -0.2692 -0.0029 0.2662 1608.6636 0.104216 -419.648366 -419.639165 -419.638221 -419.684765 29.519 -1392.524675 -1399.193840 -1406.898396 -1301.467471 14678 gdb_14679 CC#CCN=COC 3.24525 0.964590 0.754050 3.3416 76.05 -0.2415 0.0251 0.2666 1489.4688 0.139063 -363.828292 -363.818188 -363.817244 -363.865803 32.584 -1629.492153 -1638.260964 -1647.744508 -1519.280238 14679 gdb_14680 CCN=COCC#C 3.91250 0.975480 0.847680 2.7315 73.85 -0.2471 0.0201 0.2672 1371.6590 0.139172 -363.815224 -363.805930 -363.804986 -363.850255 32.329 -1621.291866 -1630.568959 -1640.052502 -1509.523728 14680 gdb_14681 CCN=COCC#N 4.07137 0.957370 0.840000 3.2750 69.26 -0.2623 -0.0011 0.2612 1357.9693 0.128740 -379.919557 -379.910609 -379.909664 -379.954452 30.367 -1538.157591 -1546.762622 -1555.652542 -1432.681486 14681 gdb_14682 COC=NCCC#C 11.23179 0.632990 0.625450 3.1312 76.48 -0.2499 0.0157 0.2656 1755.4421 0.139080 -363.820534 -363.810911 -363.809967 -363.856198 32.379 -1624.623939 -1633.694581 -1643.178125 -1513.253014 14682 gdb_14683 COC=NCCC#N 11.57745 0.629420 0.622150 5.4204 71.36 -0.2672 0.0024 0.2696 1727.1422 0.128863 -379.929291 -379.920038 -379.919094 -379.964780 30.276 -1544.265764 -1552.679404 -1561.569952 -1439.162399 14683 gdb_14684 CCN=COCC=O 8.44067 0.673650 0.640860 2.9406 70.31 -0.2566 -0.0386 0.2180 1702.4255 0.138473 -400.994617 -400.985098 -400.984154 -401.031086 31.477 -1597.186735 -1606.322011 -1615.805555 -1486.064931 14684 gdb_14685 COC=NCCC=O 9.10266 0.616100 0.601320 3.6682 71.77 -0.2451 -0.0213 0.2239 1798.1295 0.138843 -400.997497 -400.987821 -400.986877 -401.034272 31.207 -1598.993961 -1608.030718 -1617.514262 -1488.064175 14685 gdb_14686 CC#CC#CCCO 16.21454 0.518180 0.506890 1.5595 88.79 -0.2276 -0.0013 0.2263 2119.2297 0.128051 -346.560725 -346.550838 -346.549893 -346.598949 32.439 -1610.538244 -1618.555299 -1627.445219 -1507.767330 14686 gdb_14687 CCCC#CC#CC 14.83109 0.521140 0.509800 0.2338 97.08 -0.2248 0.0022 0.2270 2197.4450 0.151412 -310.640716 -310.630604 -310.629660 -310.678672 33.800 -1797.066549 -1806.720148 -1816.796687 -1681.012525 14687 gdb_14688 CC#CC#CCOC 18.01944 0.531480 0.521320 0.9047 90.42 -0.2298 -0.0125 0.2173 2107.7913 0.127375 -346.546664 -346.536793 -346.535849 -346.584288 31.999 -1601.714840 -1609.741935 -1618.632483 -1498.567421 14688 gdb_14689 CCCC#CCC#C 9.87057 0.598890 0.573740 0.8840 83.09 -0.2462 0.0411 0.2873 1929.4683 0.150838 -310.613091 -310.603193 -310.602248 -310.650228 34.043 -1779.731613 -1789.519499 -1799.595411 -1663.163659 14689 gdb_14690 CCCC#CCC#N 6.41357 0.642510 0.611240 4.1020 77.84 -0.2665 0.0220 0.2885 1813.3243 0.140616 -326.720699 -326.711211 -326.710267 -326.757780 31.920 -1698.652430 -1707.808414 -1717.291958 -1588.426709 14690 gdb_14691 COCC#CCC#C 8.20767 0.633660 0.614490 1.0989 76.37 -0.2501 0.0303 0.2804 1795.6702 0.126867 -346.519817 -346.510201 -346.509257 -346.556190 32.226 -1584.868106 -1593.055216 -1601.945763 -1480.935673 14691 gdb_14692 COCC#CCC#N 8.54623 0.630500 0.613040 3.9868 71.39 -0.2643 0.0113 0.2756 1765.6247 0.116639 -362.626673 -362.617442 -362.616498 -362.662709 30.134 -1503.317036 -1510.856557 -1519.154108 -1405.550507 14692 gdb_14693 C#CCC#CCCO 5.17242 0.701290 0.624710 0.9317 74.62 -0.2494 0.0384 0.2878 1705.5975 0.127428 -346.533394 -346.523718 -346.522774 -346.570835 32.753 -1593.387796 -1601.537255 -1610.427802 -1490.125542 14693 gdb_14694 C(CO)C#CCC#N 5.30403 0.699960 0.625550 2.5411 69.89 -0.2698 0.0173 0.2872 1673.6619 0.117177 -362.640763 -362.631478 -362.630534 -362.677499 30.646 -1512.158638 -1519.664273 -1527.961825 -1414.831365 14694 gdb_14695 CCCC#CCC=O 7.92347 0.575000 0.564710 2.7997 78.90 -0.2449 -0.0262 0.2186 1969.7241 0.150637 -347.795322 -347.785392 -347.784448 -347.834172 32.918 -1757.407353 -1767.174531 -1777.251070 -1641.658298 14695 gdb_14696 COCC#CCC=O 10.01481 0.579610 0.573210 2.7086 72.50 -0.2492 -0.0300 0.2192 1892.8084 0.126643 -383.701963 -383.692311 -383.691367 -383.738916 31.136 -1562.490507 -1570.654399 -1579.544947 -1458.666006 14696 gdb_14697 C(CO)C#CCC=O 6.94266 0.598240 0.570870 1.8573 71.14 -0.2479 -0.0284 0.2195 1853.8259 0.127197 -383.715497 -383.705789 -383.704845 -383.753033 31.654 -1570.983214 -1579.111966 -1588.002513 -1467.524550 14697 gdb_14698 CCCC#CCCC 12.15676 0.516320 0.504520 0.0000 89.46 -0.2381 0.0615 0.2997 2290.2820 0.198334 -313.062302 -313.051639 -313.050695 -313.100308 36.574 -2060.930319 -2073.792371 -2086.240894 -1918.165746 14698 gdb_14699 CCCC#CCCO 12.92833 0.513650 0.501680 1.3670 81.67 -0.2414 0.0589 0.3003 2208.3182 0.174912 -348.982660 -348.972201 -348.971257 -349.020604 35.297 -1874.621014 -1885.833345 -1897.095876 -1744.932474 14699 gdb_14700 CCCC#CCOC 9.26714 0.549540 0.540060 0.9173 82.85 -0.2412 0.0425 0.2836 2129.0773 0.174316 -348.969571 -348.959159 -348.958215 -349.007348 34.792 -1866.407549 -1877.649373 -1888.911904 -1736.614215 14700 gdb_14701 COCC#CCCO 9.15940 0.553920 0.539540 1.6507 75.09 -0.2452 0.0397 0.2849 2036.3141 0.150901 -384.889818 -384.879622 -384.878677 -384.927258 33.515 -1680.028591 -1689.628223 -1699.704135 -1563.138724 14701 gdb_14702 COCC#CCOC 10.95223 0.556430 0.551400 1.1335 76.48 -0.2508 0.0337 0.2845 2046.2080 0.150337 -384.876342 -384.866210 -384.865266 -384.913103 33.002 -1671.572279 -1681.212073 -1691.288612 -1554.256334 14702 gdb_14703 C(CO)C#CCCO 13.81155 0.510720 0.498620 0.0006 73.93 -0.2447 0.0561 0.3008 2127.1143 0.151482 -384.902995 -384.892738 -384.891794 -384.940988 34.019 -1688.297277 -1697.858631 -1707.935171 -1571.754423 14703 gdb_14704 CCOC=NCC#C 3.88288 0.986210 0.846500 2.7477 73.69 -0.2474 0.0242 0.2716 1369.1548 0.139204 -363.822023 -363.812689 -363.811745 -363.856992 32.361 -1625.558299 -1634.810292 -1644.293836 -1513.751256 14704 gdb_14705 CCOC=NCC#N 3.97952 0.990710 0.853280 2.1769 69.13 -0.2662 0.0059 0.2721 1336.7854 0.128963 -379.930248 -379.921271 -379.920326 -379.965074 30.286 -1544.866290 -1553.453123 -1562.343043 -1439.346886 14705 gdb_14706 CCCN=CNC=O 5.04066 0.803750 0.702200 1.8162 75.80 -0.2489 -0.0169 0.2320 1583.0388 0.153063 -381.155422 -381.146241 -381.145297 -381.190007 31.726 -1685.822381 -1696.058308 -1706.134848 -1566.780786 14706 gdb_14707 CCCN=COC=O 10.90261 0.689330 0.658380 4.3592 69.60 -0.2623 -0.0238 0.2386 1660.5526 0.139863 -401.022647 -401.013410 -401.012466 -401.057494 30.978 -1614.775812 -1624.088046 -1633.571589 -1502.636189 14707 gdb_14708 CCOC=NCC=O 10.11198 0.617880 0.614790 4.2606 71.44 -0.2408 -0.0204 0.2204 1800.4974 0.138585 -401.002150 -400.992554 -400.991610 -401.039057 31.372 -1601.913760 -1611.000718 -1620.484262 -1491.066806 14708 gdb_14709 C(CO)N=CNC=O 5.26762 0.813460 0.780410 2.8463 69.41 -0.2570 -0.0292 0.2278 1443.9003 0.129906 -417.080575 -417.071799 -417.070855 -417.115213 30.089 -1502.521982 -1511.234317 -1520.124865 -1396.628584 14709 gdb_14710 C(CO)N=COC=O 5.38053 0.836620 0.810170 2.9896 62.65 -0.2736 -0.0353 0.2383 1383.0747 0.116685 -436.947596 -436.938786 -436.937842 -436.982412 29.348 -1431.347401 -1439.149848 -1447.447400 -1332.303263 14710 gdb_14711 CCCN=COCC 7.40150 0.658340 0.616120 2.8178 80.62 -0.2402 0.0297 0.2699 1881.3930 0.186361 -366.265302 -366.254970 -366.254026 -366.302152 35.125 -1903.034622 -1915.214571 -1927.070099 -1765.665999 14711 gdb_14712 CCOC=NCCO 7.13905 0.673380 0.639720 4.6471 74.59 -0.2453 0.0128 0.2581 1772.5990 0.163549 -402.193193 -402.183457 -402.182513 -402.229400 33.127 -1721.452342 -1732.228554 -1742.898090 -1596.795169 14712 gdb_14713 CCCCC#CC#C 9.70070 0.579650 0.554450 1.4338 91.21 -0.2394 -0.0078 0.2315 1968.0764 0.151197 -310.627892 -310.618257 -310.617312 -310.662894 33.932 -1789.019374 -1798.972294 -1809.048206 -1671.111688 14713 gdb_14714 CCCCC#CC#N 9.74423 0.577900 0.552980 5.5765 83.96 -0.2818 -0.0355 0.2463 1934.4015 0.141131 -326.729055 -326.719834 -326.718890 -326.763909 31.564 -1703.895895 -1713.219424 -1722.702968 -1592.272712 14714 gdb_14715 CCOCC#CC#C 10.04727 0.621750 0.592030 1.5472 84.58 -0.2437 -0.0222 0.2216 1828.0324 0.127120 -346.538665 -346.529315 -346.528371 -346.573424 32.165 -1596.695395 -1605.049423 -1613.939970 -1491.750163 14715 gdb_14716 CCOCC#CC#N 9.96934 0.620990 0.591070 5.6470 77.10 -0.2774 -0.0501 0.2273 1793.5582 0.116946 -362.638332 -362.629363 -362.628419 -362.672991 29.896 -1510.633164 -1518.337092 -1526.634643 -1412.002554 14716 gdb_14717 COCCC#CC#C 11.64695 0.595110 0.572270 1.3295 83.98 -0.2430 -0.0124 0.2306 1861.7694 0.127638 -346.540212 -346.530894 -346.529950 -346.574847 32.000 -1597.666152 -1606.040260 -1614.930807 -1492.643108 14717 gdb_14718 COCCC#CC#N 11.78600 0.592560 0.570250 5.0275 76.82 -0.2758 -0.0404 0.2353 1829.9087 0.117475 -362.640817 -362.631884 -362.630940 -362.675337 29.714 -1512.192524 -1519.919042 -1528.216593 -1413.474690 14718 gdb_14719 C#CC#CCCCO 10.43810 0.576020 0.551500 2.3039 83.54 -0.2407 -0.0090 0.2316 1899.8053 0.127766 -346.546940 -346.537516 -346.536572 -346.581748 32.647 -1601.888032 -1610.195624 -1619.086172 -1496.973548 14719 gdb_14720 C(CC#CC#N)CO 10.49540 0.574220 0.550000 6.3474 76.34 -0.2810 -0.0368 0.2442 1866.1608 0.117652 -362.647848 -362.638824 -362.637879 -362.682543 30.304 -1516.604539 -1524.273954 -1532.570878 -1417.996520 14720 gdb_14721 CCCCC#CC=O 11.14085 0.544100 0.525470 4.1844 81.07 -0.2621 -0.0566 0.2054 2051.1039 0.151061 -347.794036 -347.784139 -347.783194 -347.831054 32.645 -1756.600376 -1766.388262 -1776.464174 -1639.701725 14721 gdb_14722 CCOCC#CC=O 11.22620 0.585900 0.562720 3.9672 74.71 -0.2676 -0.0619 0.2058 1898.4616 0.126977 -383.705202 -383.695644 -383.694700 -383.741101 30.962 -1564.523009 -1572.745887 -1581.636434 -1460.037113 14722 gdb_14723 COCCC#CC=O 13.18867 0.559960 0.542620 4.1806 74.20 -0.2654 -0.0601 0.2053 1938.5859 0.127375 -383.706237 -383.696639 -383.695695 -383.742582 30.826 -1565.172481 -1573.370258 -1582.260806 -1460.966454 14723 gdb_14724 C(CC#CC=O)CO 11.96283 0.540860 0.522480 4.5045 73.59 -0.2631 -0.0579 0.2052 1978.9256 0.127598 -383.713112 -383.703426 -383.702482 -383.749737 31.390 -1569.486605 -1577.629162 -1586.519710 -1465.456281 14724 gdb_14725 CCC#CCCCO 7.59700 0.544830 0.534180 1.2814 81.48 -0.2404 0.0618 0.3022 2108.6514 0.174898 -348.981307 -348.970842 -348.969898 -349.019478 35.302 -1873.771994 -1884.980560 -1896.243092 -1744.225899 14725 gdb_14726 CCC#CCCOC 10.63352 0.551250 0.533630 1.0912 82.22 -0.2423 0.0573 0.2995 2112.5371 0.174723 -348.974837 -348.964467 -348.963523 -349.011886 34.727 -1869.712011 -1880.980190 -1892.242722 -1739.461851 14726 gdb_14727 CCCCC#CCC 7.28317 0.547660 0.536910 0.1480 88.92 -0.2384 0.0634 0.3018 2182.2007 0.198381 -313.061893 -313.051241 -313.050297 -313.100164 36.547 -2060.673668 -2073.542622 -2085.991146 -1918.075385 14727 gdb_14728 CCCCC#CCO 7.15137 0.548340 0.532060 1.2291 81.85 -0.2402 0.0381 0.2782 2114.5684 0.174667 -348.976625 -348.966159 -348.965214 -349.014362 35.315 -1870.833997 -1882.041936 -1893.303840 -1741.015563 14728 gdb_14729 CCC#CCOCC 6.73307 0.600370 0.579820 0.7711 82.70 -0.2411 0.0436 0.2847 2008.5746 0.174242 -348.974493 -348.964116 -348.963171 -349.011578 34.888 -1869.496148 -1880.759935 -1892.021839 -1739.268578 14729 gdb_14730 CCOCC#CCO 7.70307 0.581300 0.565580 1.2644 75.67 -0.2495 0.0317 0.2811 1975.7683 0.150496 -384.888945 -384.878752 -384.877808 -384.925815 33.648 -1679.480775 -1689.082291 -1699.158830 -1562.233229 14730 gdb_14731 COCCC#CCO 7.63383 0.571440 0.551650 1.7066 74.94 -0.2457 0.0347 0.2804 1988.4212 0.150931 -384.889563 -384.879351 -384.878407 -384.927048 33.508 -1679.868576 -1689.458168 -1699.534708 -1563.006947 14731 gdb_14732 C(CC#CCO)CO 8.13556 0.536120 0.524740 1.3163 74.41 -0.2421 0.0368 0.2789 2058.7621 0.151172 -384.895968 -384.885682 -384.884737 -384.933565 34.074 -1683.887771 -1693.430928 -1703.506840 -1567.096423 14732 gdb_14733 CCCCN=COC 4.88816 0.701130 0.625050 2.8557 79.74 -0.2416 0.0281 0.2697 1824.0391 0.186508 -366.259753 -366.249386 -366.248441 -366.296249 35.050 -1899.552574 -1911.710561 -1923.565461 -1761.961813 14733 gdb_14734 CCCOC=NCC 4.74716 0.757010 0.696750 2.9121 79.98 -0.2413 0.0327 0.2740 1710.4440 0.186649 -366.265207 -366.255130 -366.254186 -366.301282 34.960 -1902.975008 -1915.314973 -1927.170500 -1765.120066 14734 gdb_14735 CCN=COCCO 3.89650 0.972340 0.886770 1.6472 72.31 -0.2449 0.0280 0.2729 1377.2647 0.163776 -402.187147 -402.177619 -402.176675 -402.222505 33.244 -1717.658423 -1728.565157 -1739.234692 -1592.468495 14735 gdb_14736 COC=NCCCO 5.01987 0.700780 0.624500 2.0630 72.65 -0.2450 0.0269 0.2719 1753.1620 0.163062 -402.179567 -402.169396 -402.168452 -402.215963 33.788 -1712.901905 -1723.405150 -1734.074686 -1588.363331 14736 gdb_14737 COCCN=COC 10.48312 0.612710 0.606170 2.3361 74.39 -0.2381 0.0192 0.2572 1858.3110 0.162632 -402.174007 -402.163788 -402.162844 -402.211151 33.232 -1709.412955 -1719.886080 -1730.555615 -1585.343758 14737 gdb_14738 CC#CCCCCO 10.51924 0.524220 0.507170 1.4761 81.17 -0.2407 0.0615 0.3022 2149.8134 0.174403 -348.982536 -348.971821 -348.970876 -349.020695 35.507 -1874.543203 -1885.594892 -1896.856796 -1744.989577 14738 gdb_14739 CC#CCOCCO 5.28861 0.709600 0.648310 2.3019 74.52 -0.2498 0.0336 0.2834 1730.8165 0.151007 -384.897967 -384.887908 -384.886964 -384.935300 33.302 -1685.142162 -1694.827763 -1704.904302 -1568.185152 14739 gdb_14740 CCCCCC#CC 9.95526 0.527400 0.510320 0.1804 88.67 -0.2392 0.0651 0.3043 2226.9078 0.197848 -313.062573 -313.051695 -313.050751 -313.100380 36.759 -2061.100374 -2073.827511 -2086.276035 -1918.210927 14740 gdb_14741 CCCOCC#CC 9.90417 0.575950 0.553680 0.7022 82.32 -0.2410 0.0430 0.2841 2052.5027 0.173700 -348.975027 -348.964346 -348.963402 -349.013069 35.112 -1869.831238 -1880.904262 -1892.166793 -1740.204194 14741 gdb_14742 CCOCCC#CC 11.56265 0.562820 0.545830 1.0567 82.00 -0.2428 0.0622 0.3050 2065.1769 0.174018 -348.980945 -348.970310 -348.969366 -349.019427 35.039 -1873.544836 -1884.646725 -1895.909257 -1744.193896 14742 gdb_14743 CC#CCCCOC 10.59022 0.546890 0.528590 0.8717 81.95 -0.2412 0.0631 0.3044 2108.6408 0.174012 -348.974840 -348.964143 -348.963199 -349.013086 35.006 -1869.713894 -1880.776877 -1892.039409 -1740.214861 14743 gdb_14744 CCCCOC=NC 13.88217 0.556530 0.544100 2.9309 81.44 -0.2447 0.0282 0.2729 2093.1177 0.186275 -366.266035 -366.255621 -366.254677 -366.303007 34.993 -1903.494586 -1915.623080 -1927.478607 -1766.202519 14744 gdb_14745 CN=COCCCO 14.97429 0.553210 0.540690 4.1507 74.06 -0.2466 0.0263 0.2728 2017.9244 0.162748 -402.184741 -402.174509 -402.173565 -402.221753 33.736 -1716.148636 -1726.613604 -1737.283139 -1591.996608 14745 gdb_14746 CN=COCCOC 3.14100 1.088670 0.856030 3.2845 73.20 -0.2405 0.0365 0.2770 1382.3492 0.162825 -402.179027 -402.169213 -402.168269 -402.214770 33.023 -1712.563050 -1723.290316 -1733.959852 -1587.614713 14746 gdb_14747 CCCCCCC#C 10.55396 0.545530 0.528840 0.8770 85.67 -0.2573 0.0592 0.3165 2105.7887 0.198067 -313.051537 -313.041211 -313.040266 -313.087405 36.587 -2054.175184 -2067.248707 -2079.696603 -1910.068998 14747 gdb_14748 CCCCCCC#N 10.78582 0.543370 0.527390 4.2679 80.61 -0.3120 0.0382 0.3502 2071.9749 0.187946 -329.160617 -329.150680 -329.149736 -329.196280 34.431 -1974.019695 -1986.448138 -1998.303666 -1836.162243 14748 gdb_14749 CCCCNCC#N 10.63344 0.572270 0.552980 4.3653 77.63 -0.2464 0.0237 0.2701 1975.5751 0.176548 -345.193122 -345.183305 -345.182360 -345.228722 33.670 -1845.812703 -1857.427268 -1868.689172 -1714.293092 14749 gdb_14750 CCCCOCC#C 10.24112 0.598050 0.575130 1.2983 79.27 -0.2541 0.0349 0.2889 1934.4233 0.173861 -348.962821 -348.952704 -348.951760 -348.998729 34.895 -1862.171863 -1873.598802 -1884.861333 -1731.205715 14750 gdb_14751 CCCCOCC#N 10.32543 0.597000 0.574450 4.6937 74.24 -0.2812 0.0116 0.2928 1901.0009 0.163616 -365.068972 -365.059219 -365.058275 -365.104743 32.830 -1780.178400 -1790.944571 -1801.614107 -1655.503656 14751 gdb_14752 CCCOCCC#C 12.58178 0.591350 0.574900 1.0616 79.00 -0.2560 0.0556 0.3116 1933.9440 0.174069 -348.969622 -348.959488 -348.958544 -349.005543 34.918 -1866.439552 -1877.855823 -1889.118355 -1735.481561 14752 gdb_14753 CCCOCCC#N 12.90630 0.588890 0.573240 4.0338 74.05 -0.2717 0.0337 0.3054 1901.7919 0.163833 -365.077773 -365.068003 -365.067059 -365.113531 32.837 -1785.701106 -1796.456611 -1807.126146 -1661.018206 14753 gdb_14754 CCOCCCC#C 10.36537 0.592980 0.570850 1.4146 79.18 -0.2532 0.0573 0.3105 1936.5397 0.173996 -348.969033 -348.958903 -348.957959 -349.004963 34.949 -1866.069949 -1877.488730 -1888.751262 -1735.117606 14754 gdb_14755 CCOCCCC#N 10.58583 0.590760 0.569460 4.7361 74.17 -0.2650 0.0361 0.3011 1903.3276 0.163838 -365.077594 -365.067850 -365.066906 -365.113334 32.803 -1785.588782 -1796.360602 -1807.030137 -1660.894586 14755 gdb_14756 COCCCCC#C 11.93021 0.563630 0.547350 1.0340 78.96 -0.2538 0.0558 0.3096 1990.1095 0.174231 -348.964278 -348.954154 -348.953210 -349.000126 34.821 -1863.086144 -1874.508690 -1885.771222 -1732.082345 14756 gdb_14757 COCCCCC#N 12.23667 0.561300 0.545790 3.8286 73.90 -0.2622 0.0347 0.2969 1956.7808 0.164096 -365.073046 -365.063310 -365.062366 -365.108689 32.675 -1782.734871 -1793.511711 -1804.181246 -1657.979807 14757 gdb_14758 COCCNCC#N 4.88181 0.782980 0.700230 4.8273 70.69 -0.2448 0.0262 0.2710 1577.0161 0.153057 -381.107862 -381.098474 -381.097530 -381.143123 31.694 -1655.978053 -1666.084086 -1676.160625 -1537.360654 14758 gdb_14759 COCCOCC#C 3.54131 1.048570 0.964560 1.3764 70.39 -0.2452 0.0295 0.2747 1270.6026 0.150620 -384.874689 -384.865080 -384.864136 -384.910346 32.930 -1670.535007 -1680.502987 -1690.579527 -1552.526292 14759 gdb_14760 COCCOCC#N 2.34039 1.946380 1.187860 3.1599 64.96 -0.2642 0.0189 0.2831 1021.3890 0.140473 -400.982207 -400.973123 -400.972179 -401.016560 30.885 -1589.399348 -1598.807591 -1608.291134 -1476.949736 14760 gdb_14761 C#CCCCCCO 11.18004 0.542570 0.525850 1.8487 78.30 -0.2585 0.0580 0.3166 2030.5733 0.174626 -348.971421 -348.961295 -348.960351 -349.007181 35.314 -1867.568440 -1878.989732 -1890.252263 -1736.509421 14761 gdb_14762 C(CCC#N)CCO 11.44222 0.540330 0.524320 5.0724 73.27 -0.2720 0.0369 0.3089 1996.9681 0.164491 -365.080302 -365.070571 -365.069626 -365.115840 33.156 -1787.288077 -1798.068054 -1808.736962 -1662.467124 14762 gdb_14763 C(CNCC#N)CO 11.25124 0.569390 0.550010 5.2593 70.29 -0.2483 0.0223 0.2706 1901.8804 0.153051 -381.112354 -381.102719 -381.101775 -381.147894 32.411 -1658.796824 -1668.747861 -1678.824401 -1540.354500 14763 gdb_14764 C#CCOCCCO 10.79508 0.595320 0.572270 2.5929 71.94 -0.2555 0.0333 0.2888 1861.8274 0.150355 -384.881781 -384.871840 -384.870896 -384.917654 33.637 -1674.985301 -1684.744948 -1694.821488 -1557.112128 14764 gdb_14765 C(CO)COCC#N 10.89637 0.594180 0.571510 5.7499 66.93 -0.2748 0.0098 0.2846 1828.6759 0.140089 -400.987670 -400.978092 -400.977148 -401.023408 31.575 -1592.827430 -1601.925683 -1611.409227 -1481.246917 14765 gdb_14766 C#CCCOCCO 8.05623 0.684000 0.655090 1.6570 71.42 -0.2644 0.0493 0.3137 1667.6737 0.151293 -384.892060 -384.882507 -384.881563 -384.927433 33.131 -1681.435466 -1691.438587 -1701.515126 -1563.248538 14766 gdb_14767 C(COCCO)C#N 8.12955 0.680500 0.651900 2.5829 66.49 -0.2742 0.0272 0.3014 1639.3467 0.140966 -400.999494 -400.990275 -400.989331 -401.034744 31.123 -1600.247096 -1609.570625 -1619.054169 -1488.360359 14767 gdb_14768 CCCCCCC=O 10.72399 0.514110 0.505970 2.8835 80.95 -0.2474 -0.0184 0.2290 2182.5671 0.197932 -350.229169 -350.218814 -350.217870 -350.265851 35.370 -2028.965010 -2042.019708 -2054.468231 -1885.113592 14768 gdb_14769 CCCCCNC=O 6.58029 0.620160 0.600810 3.7027 77.45 -0.2488 0.0346 0.2834 1891.7195 0.187945 -366.301622 -366.291563 -366.290618 -366.338387 34.476 -1925.825749 -1938.177008 -1950.031908 -1788.403788 14769 gdb_14770 CCCCCOC=O 9.41640 0.567730 0.557800 4.2598 74.04 -0.2763 0.0102 0.2865 1980.8801 0.175171 -386.173369 -386.163493 -386.162549 -386.209771 33.318 -1857.616775 -1869.194316 -1880.456848 -1726.704593 14770 gdb_14771 CCCCOCC=O 12.61736 0.551110 0.536850 3.0254 73.76 -0.2557 -0.0265 0.2292 2036.4257 0.173498 -386.143987 -386.133751 -386.132806 -386.180757 33.915 -1839.179306 -1850.530944 -1861.792848 -1708.498047 14771 gdb_14772 CCCOCCC=O 12.58067 0.555770 0.547620 2.9589 74.36 -0.2531 -0.0248 0.2283 2010.4920 0.173842 -386.145799 -386.135627 -386.134683 -386.182537 33.755 -1840.316352 -1851.708150 -1862.970682 -1709.615013 14772 gdb_14773 CCOCCCC=O 10.88247 0.555320 0.543840 3.0826 74.54 -0.2512 -0.0210 0.2302 2012.1207 0.173842 -386.147051 -386.136899 -386.135955 -386.183757 33.738 -1841.101993 -1852.506342 -1863.768873 -1710.380574 14773 gdb_14774 CCOCCNC=O 6.12373 0.759170 0.710630 4.0731 71.13 -0.2477 0.0353 0.2830 1593.7340 0.164230 -402.222052 -402.212415 -402.211471 -402.258204 32.573 -1739.561625 -1750.399960 -1761.069496 -1614.869939 14774 gdb_14775 CCOCCOC=N 2.96077 1.149860 0.877730 3.8005 71.04 -0.2534 0.0334 0.2868 1334.4182 0.163657 -402.188182 -402.178607 -402.177663 -402.223889 32.531 -1718.307895 -1729.185136 -1739.854671 -1593.336967 14775 gdb_14776 CCOCCOC=O 2.95857 1.163280 0.883860 4.5218 66.48 -0.2694 0.0155 0.2849 1305.0383 0.151419 -422.092162 -422.082772 -422.081828 -422.127683 31.537 -1670.325419 -1680.430196 -1690.506736 -1551.975339 14776 gdb_14777 COCCCCC=O 12.03944 0.530290 0.522750 2.8733 74.23 -0.2500 -0.0210 0.2290 2064.9937 0.174109 -386.141684 -386.131544 -386.130599 -386.178299 33.602 -1837.734153 -1849.146031 -1860.407935 -1706.955629 14777 gdb_14778 COCCCNC=O 7.31079 0.635710 0.616340 3.3912 70.92 -0.2515 0.0323 0.2838 1797.0223 0.164146 -402.213643 -402.203812 -402.202868 -402.250212 32.697 -1734.284901 -1745.001500 -1755.671036 -1609.854887 14778 gdb_14779 COCCCOC=N 15.31354 0.558960 0.546670 4.3399 72.51 -0.2586 0.0219 0.2805 1983.0659 0.163279 -402.181014 -402.170958 -402.170013 -402.218130 32.681 -1713.809910 -1724.385319 -1735.054227 -1589.723143 14779 gdb_14780 COCCCOC=O 10.10633 0.589700 0.578340 4.8037 67.47 -0.2656 0.0077 0.2733 1866.9837 0.151252 -422.084671 -422.074998 -422.074054 -422.121015 31.570 -1665.624749 -1675.551941 -1685.628481 -1547.791109 14780 gdb_14781 COCCOCC=O 14.46446 0.569690 0.555770 2.8094 67.01 -0.2584 -0.0290 0.2294 1921.2668 0.149635 -422.054878 -422.044812 -422.043868 -422.091714 32.195 -1646.929373 -1656.609955 -1666.686494 -1529.404468 14781 gdb_14782 C(CCC=O)CCO 11.40800 0.510470 0.502250 3.3635 73.59 -0.2486 -0.0195 0.2291 2106.6840 0.174488 -386.149020 -386.138865 -386.137921 -386.185571 34.104 -1842.337559 -1853.740025 -1865.002556 -1711.518875 14782 gdb_14783 C(CCO)CNC=O 6.54052 0.628860 0.608010 4.0978 70.01 -0.2497 0.0327 0.2824 1792.2907 0.164470 -402.221463 -402.211581 -402.210637 -402.258393 33.237 -1739.192022 -1749.876617 -1760.546153 -1614.988538 14783 gdb_14784 OCCCCOC=N 14.71820 0.536590 0.524480 2.5249 71.80 -0.2597 0.0233 0.2831 2023.0835 0.163712 -402.189518 -402.179458 -402.178514 -402.226475 33.182 -1719.146247 -1729.719146 -1740.388681 -1594.959706 14784 gdb_14785 C(CCOC=O)CO 9.99249 0.563490 0.553820 3.8475 66.77 -0.2745 0.0088 0.2833 1906.7398 0.151657 -422.093245 -422.083557 -422.082613 -422.129516 32.069 -1671.005011 -1680.922791 -1690.999331 -1553.125563 14785 gdb_14786 C(CO)COCC=O 13.48726 0.547930 0.533560 3.7210 66.49 -0.2569 -0.0275 0.2294 1961.6690 0.150000 -422.062933 -422.052885 -422.051941 -422.099638 32.646 -1651.983958 -1661.675835 -1671.752374 -1534.376849 14786 gdb_14787 C(COCCO)C=O 7.81918 0.644500 0.620550 1.5179 66.81 -0.2594 -0.0310 0.2284 1733.3413 0.151052 -422.068015 -422.058418 -422.057474 -422.104194 32.000 -1655.172959 -1665.147842 -1675.224382 -1537.235780 14787 gdb_14788 CCCCCCCC 10.72567 0.486090 0.475920 0.0000 90.68 -0.2954 0.0904 0.3858 2445.4419 0.245360 -315.494806 -315.483695 -315.482750 -315.531757 39.147 -2331.645231 -2347.780370 -2362.600250 -2161.476713 14788 gdb_14789 CCCCCCCO 11.36488 0.482780 0.472560 1.3122 83.35 -0.2612 0.0815 0.3427 2365.6253 0.221952 -351.414823 -351.403926 -351.402982 -351.451614 37.867 -2145.121946 -2159.613639 -2173.248155 -1987.967965 14789 gdb_14790 CCCCCCOC 11.75274 0.501740 0.491460 1.0163 84.10 -0.2494 0.0892 0.3386 2320.8513 0.221599 -351.407713 -351.396840 -351.395896 -351.444546 37.350 -2140.660357 -2155.167110 -2168.801626 -1983.532731 14790 gdb_14791 CCCCCOCC 11.12850 0.522710 0.510330 0.8504 84.30 -0.2476 0.0901 0.3377 2265.0769 0.221386 -351.413073 -351.402189 -351.401245 -351.449978 37.482 -2144.023805 -2158.523656 -2172.158172 -1986.941360 14791 gdb_14792 CCCCOCCC 11.31851 0.530390 0.518050 0.8453 84.18 -0.2475 0.0906 0.3381 2247.3252 0.221405 -351.412879 -351.401976 -351.401032 -351.449857 37.486 -2143.902069 -2158.389997 -2172.024512 -1986.865431 14792 gdb_14793 CCCCOCCO 6.41955 0.624970 0.591900 2.3016 76.60 -0.2594 0.0840 0.3434 1936.0346 0.198601 -387.335911 -387.325572 -387.324628 -387.372418 35.718 -1959.270723 -1972.334833 -1984.783357 -1815.053467 14793 gdb_14794 CCCOCCCO 12.03036 0.526930 0.514530 2.1759 76.88 -0.2492 0.0785 0.3278 2171.0296 0.197921 -387.332017 -387.321303 -387.320359 -387.368926 36.226 -1956.827203 -1969.655997 -1982.104521 -1812.862206 14794 gdb_14795 CCCOCCOC 12.64265 0.547950 0.535750 0.2111 77.41 -0.2495 0.0868 0.3363 2128.0888 0.197579 -387.324190 -387.313471 -387.312527 -387.361213 35.753 -1951.915690 -1964.741347 -1977.189870 -1808.022229 14795 gdb_14796 CCOCCCCO 11.80664 0.519410 0.506950 0.4688 76.99 -0.2490 0.0799 0.3289 2186.0127 0.197962 -387.333126 -387.322446 -387.321501 -387.369893 36.215 -1957.523111 -1970.373240 -1982.821136 -1813.469007 14796 gdb_14797 CCOCCCOC 12.11851 0.540920 0.528080 1.8896 77.70 -0.2485 0.0872 0.3356 2144.1434 0.197570 -387.325059 -387.314396 -387.313452 -387.361906 35.699 -1952.460996 -1965.321792 -1977.770316 -1808.457093 14797 gdb_14798 CCOCCOCC 11.76530 0.563420 0.548770 0.0008 77.73 -0.2484 0.0879 0.3363 2091.3229 0.197377 -387.329722 -387.319026 -387.318081 -387.366658 35.870 -1955.387070 -1968.227159 -1980.675055 -1811.439015 14798 gdb_14799 COCCCCCO 12.52405 0.498280 0.487950 2.3339 76.77 -0.2505 0.0795 0.3300 2241.7114 0.198172 -387.327601 -387.316937 -387.315993 -387.364289 36.077 -1954.056123 -1966.916293 -1979.364816 -1809.952447 14799 gdb_14800 COCCCCOC 13.04886 0.518360 0.508070 0.0001 77.52 -0.2507 0.0898 0.3404 2197.4990 0.197823 -387.320603 -387.309962 -387.309018 -387.357336 35.565 -1949.664815 -1962.539418 -1974.987941 -1805.589377 14800 gdb_14801 COCCOCCO 6.98872 0.646220 0.613080 1.7712 69.85 -0.2587 0.0758 0.3345 1825.5896 0.174774 -423.246864 -423.236712 -423.235768 -423.283364 34.005 -1767.059696 -1778.463417 -1789.725949 -1635.952986 14801 gdb_14802 C(CCCO)CCO 12.07992 0.479330 0.469070 0.0001 76.04 -0.2617 0.0805 0.3422 2286.1010 0.198546 -387.334843 -387.324158 -387.323214 -387.371478 36.590 -1958.600544 -1971.447535 -1983.896059 -1814.463609 14802 gdb_14803 C(CO)COCCO 6.64210 0.621260 0.588420 3.3180 69.34 -0.2604 0.0739 0.3343 1863.7956 0.175101 -423.254971 -423.244816 -423.243872 -423.291362 34.481 -1772.146912 -1783.548750 -1794.811282 -1640.971803 14803 gdb_14804 C#CC1CCC1C#C 2.55368 2.075270 1.305490 0.9194 76.03 -0.2511 0.0361 0.2872 950.4122 0.128743 -309.388089 -309.380005 -309.379061 -309.420499 30.434 -1638.883453 -1648.032534 -1656.923082 -1532.720225 14804 gdb_14805 C#CC1CCC1C#N 2.58995 2.096490 1.319650 4.0462 70.95 -0.2705 0.0186 0.2890 923.9894 0.118577 -325.495818 -325.488105 -325.487160 -325.528102 28.251 -1557.880199 -1566.372906 -1574.669830 -1458.015279 14805 gdb_14806 C#CC1CNC1C#N 2.54205 2.191160 1.320610 4.6547 67.50 -0.2555 0.0052 0.2607 904.1449 0.107209 -341.530357 -341.522760 -341.521816 -341.562548 27.476 -1430.949561 -1438.625878 -1446.330434 -1337.403657 14806 gdb_14807 C#CC1COC1C#C 2.54594 2.181100 1.311610 1.4131 68.37 -0.2608 0.0143 0.2751 910.6805 0.104767 -345.304554 -345.296642 -345.295697 -345.337279 28.648 -1450.131256 -1457.610536 -1465.314464 -1357.280632 14807 gdb_14808 C#CC1COC1C#N 2.59494 2.197320 1.330780 4.0229 63.32 -0.2824 -0.0073 0.2751 882.8165 0.094491 -361.409113 -361.401576 -361.400632 -361.441523 26.588 -1367.138798 -1373.964213 -1381.075773 -1280.467883 14808 gdb_14809 C#CC1NCC1C#N 2.59150 2.153240 1.320310 4.7308 67.75 -0.2539 0.0087 0.2626 905.2533 0.107263 -341.530963 -341.523397 -341.522453 -341.563116 27.389 -1431.329831 -1439.025602 -1446.730157 -1337.760082 14809 gdb_14810 C#CC1OCC1C#N 2.54909 2.232720 1.329960 2.4913 63.50 -0.2785 -0.0031 0.2754 882.1625 0.094581 -361.410349 -361.402816 -361.401872 -361.442890 26.485 -1367.914399 -1374.742325 -1381.853884 -1281.325687 14810 gdb_14811 N#CC1CCC1C#N 2.61334 2.094850 1.325010 6.4095 65.83 -0.3212 -0.0015 0.3197 902.4579 0.108326 -341.600395 -341.593042 -341.592098 -341.632499 26.176 -1474.899036 -1482.728466 -1490.433021 -1381.298539 14811 gdb_14812 N#CC1CNC1C#N 2.61302 2.156670 1.325540 7.0623 62.59 -0.2749 -0.0131 0.2618 883.6993 0.096903 -357.634261 -357.627024 -357.626080 -357.666269 25.419 -1347.546085 -1354.559125 -1361.670685 -1260.262720 14812 gdb_14813 N#CC1COC1C#N 2.61849 2.197670 1.335600 5.3571 58.52 -0.3068 -0.0259 0.2809 861.9007 0.084142 -377.511548 -377.504351 -377.503407 -377.543843 24.569 -1282.813511 -1288.963099 -1295.481663 -1202.447806 14813 gdb_14814 O=CC1CCC1C#C 2.48034 1.981600 1.221920 2.9606 71.09 -0.2459 -0.0225 0.2234 980.1280 0.128816 -346.565641 -346.557568 -346.556624 -346.598622 29.264 -1613.623078 -1622.778435 -1631.668982 -1507.562135 14814 gdb_14815 O=CC1CCC1C#N 2.77951 1.774210 1.225710 4.3150 65.98 -0.2602 -0.0420 0.2182 966.0109 0.118603 -362.672192 -362.664466 -362.663521 -362.705121 27.126 -1531.880618 -1540.364540 -1548.661464 -1432.164418 14815 gdb_14816 O=CC1CNC1C#N 2.62590 1.950600 1.232400 5.4291 62.60 -0.2617 -0.0401 0.2216 937.3074 0.107236 -378.708051 -378.700484 -378.699540 -378.740691 26.367 -1405.778292 -1413.472808 -1421.177363 -1312.258116 14816 gdb_14817 O=CC1COC1C#C 2.60519 1.972250 1.234000 1.0676 63.83 -0.2546 -0.0359 0.2187 940.2672 0.104854 -382.481793 -382.473910 -382.472966 -382.515161 27.427 -1424.674471 -1432.171321 -1439.875876 -1331.971311 14817 gdb_14818 O=CC1COC1C#N 2.79273 2.006910 1.353320 4.6027 58.37 -0.2785 -0.0515 0.2270 874.6571 0.094434 -398.585807 -398.578298 -398.577353 -398.618777 25.361 -1341.340021 -1348.182379 -1355.293311 -1254.764486 14818 gdb_14819 O=CC1NCC1C#N 2.64092 1.951710 1.264660 5.2788 62.41 -0.2550 -0.0472 0.2078 927.9624 0.107250 -378.709628 -378.702027 -378.701083 -378.742474 26.364 -1406.767874 -1414.441054 -1422.145610 -1313.376965 14819 gdb_14820 O=CC1OCC1C#C 2.39810 2.228540 1.281310 2.6961 63.22 -0.2504 -0.0393 0.2111 916.1441 0.104570 -382.483406 -382.475429 -382.474485 -382.516876 27.627 -1425.686643 -1433.124507 -1440.829062 -1333.047489 14820 gdb_14821 O=CC1OCC1C#N 2.46480 2.187440 1.287960 4.0797 58.38 -0.2674 -0.0563 0.2111 895.2267 0.094253 -398.587524 -398.579882 -398.578938 -398.620969 25.577 -1342.417454 -1349.176353 -1356.287912 -1256.139986 14821 gdb_14822 O=CN1CCC1C#C 3.32775 1.582250 1.154170 3.9615 69.53 -0.2452 0.0173 0.2625 1005.6162 0.117907 -362.633275 -362.625204 -362.624259 -362.667445 28.051 -1507.459851 -1515.727282 -1524.024206 -1408.522389 14822 gdb_14823 O=CN1CCC1C#N 3.47803 1.547830 1.151290 4.1251 64.42 -0.2649 -0.0052 0.2597 985.9865 0.107637 -378.737569 -378.729925 -378.728980 -378.770702 26.020 -1424.301103 -1431.947300 -1439.651228 -1331.090289 14823 gdb_14824 O=CC1CCC1C=O 2.65160 2.152640 1.398280 4.6459 66.10 -0.2418 -0.0342 0.2076 896.5859 0.128869 -383.745248 -383.737371 -383.736427 -383.778286 27.725 -1589.652234 -1598.929955 -1607.820503 -1483.371035 14824 gdb_14825 O=CC1CCN1C=O 3.64533 1.407510 1.073550 2.9540 64.69 -0.2524 -0.0478 0.2046 1046.4729 0.117872 -399.811748 -399.803764 -399.802820 -399.845441 26.984 -1482.777412 -1491.098808 -1499.396360 -1383.284605 14825 gdb_14826 O=CC1COC1C=O 2.57822 2.333510 1.431510 4.9172 59.05 -0.2443 -0.0461 0.1981 851.1341 0.104812 -419.658414 -419.650689 -419.649745 -419.691803 26.038 -1398.829885 -1406.425254 -1414.129810 -1305.883880 14826 gdb_14827 CN=C1OCC1C#C 3.62702 1.497990 1.142910 1.7708 70.38 -0.2540 0.0198 0.2738 1038.4116 0.117240 -362.616572 -362.608310 -362.607366 -362.649792 28.892 -1496.978568 -1505.126145 -1513.423696 -1397.444973 14827 gdb_14828 CN=C1OCC1C#N 3.64810 1.507110 1.149800 3.8603 65.40 -0.2731 -0.0007 0.2724 1012.0520 0.106986 -378.721714 -378.713839 -378.712894 -378.754658 26.818 -1414.351948 -1421.853190 -1429.557118 -1321.022534 14828 gdb_14829 CN=C1CCN1C=O 2.50376 2.232750 1.207080 3.6015 71.04 -0.2478 -0.0227 0.2252 974.1869 0.130314 -379.935882 -379.927813 -379.926868 -379.968747 28.321 -1548.401675 -1557.558287 -1566.448207 -1441.651727 14829 gdb_14830 CN=C1OCC1C=O 4.00838 1.412520 1.173020 1.9211 65.30 -0.2570 -0.0382 0.2189 1023.5564 0.117373 -399.796968 -399.788781 -399.787836 -399.830519 27.606 -1473.502829 -1481.696841 -1489.993765 -1373.920915 14830 gdb_14831 CCC1COC1=NC 2.83531 1.632800 1.104870 1.9476 74.67 -0.2469 0.0320 0.2788 1120.5859 0.164763 -365.064830 -365.055845 -365.054900 -365.098933 31.432 -1777.579257 -1788.827356 -1799.496264 -1651.857829 14831 gdb_14832 CN=C1OCC1CO 2.74995 1.819810 1.165810 2.3169 67.44 -0.2566 0.0201 0.2767 1027.6703 0.142051 -400.988420 -400.980016 -400.979072 -401.021830 29.477 -1593.298062 -1603.133010 -1612.616554 -1480.256708 14832 gdb_14833 CNC1COC1=NC 2.96042 1.670540 1.134930 2.3371 71.61 -0.2278 0.0278 0.2556 1079.1663 0.153499 -381.097433 -381.088578 -381.087633 -381.131407 30.678 -1649.433762 -1659.874257 -1669.950169 -1530.008759 14833 gdb_14834 COC1CNC1=NC 2.98278 1.674650 1.137480 1.7559 71.89 -0.2246 0.0260 0.2506 1073.5854 0.152728 -381.093130 -381.084035 -381.083091 -381.127835 31.261 -1646.733591 -1657.023483 -1667.100023 -1527.767297 14834 gdb_14835 COC1COC1=NC 3.09040 1.644650 1.138070 1.2102 68.05 -0.2444 0.0191 0.2635 1061.2581 0.140791 -400.975402 -400.966643 -400.965699 -401.009356 29.833 -1585.129150 -1594.741332 -1604.224876 -1472.429161 14835 gdb_14836 CCC1CCC1C#C 2.81190 1.582400 1.121580 0.6725 80.98 -0.2528 0.0492 0.3021 1119.7943 0.176102 -311.832411 -311.823600 -311.822656 -311.865704 33.037 -1917.014267 -1929.261360 -1940.523892 -1784.663206 14836 gdb_14837 CCC1CCC1C#N 2.82854 1.599590 1.132190 4.0662 75.58 -0.3005 0.0289 0.3295 1090.6957 0.165920 -327.941469 -327.933009 -327.932064 -327.974661 30.903 -1836.844972 -1848.423141 -1859.092049 -1710.807907 14837 gdb_14838 CCC1CNC1C#N 2.91023 1.609190 1.140500 4.5178 72.19 -0.2495 0.0156 0.2651 1068.2445 0.154637 -343.977787 -343.969480 -343.968535 -344.010783 30.094 -1711.030673 -1721.815670 -1731.891582 -1591.247990 14838 gdb_14839 CCC1COC1C#C 2.91381 1.605910 1.143690 1.9890 73.45 -0.2517 0.0218 0.2735 1074.6102 0.152108 -347.750524 -347.741801 -347.740857 -347.784785 31.234 -1729.296205 -1739.820786 -1749.897325 -1610.667511 14839 gdb_14840 CCC1COC1C#N 2.94508 1.619200 1.158970 4.3246 68.12 -0.2778 0.0002 0.2780 1045.1600 0.141871 -363.856493 -363.848164 -363.847220 -363.890151 29.209 -1647.188535 -1657.071174 -1666.554717 -1534.558827 14840 gdb_14841 CCC1OCC1C#C 3.01731 1.596750 1.155650 1.1731 73.69 -0.2497 0.0385 0.2882 1066.6846 0.152202 -347.755605 -347.746938 -347.745994 -347.789281 31.300 -1732.484578 -1743.044299 -1753.120839 -1613.488791 14841 gdb_14842 CCC1OCC1C#N 3.03188 1.616550 1.167890 2.7858 68.62 -0.2676 0.0167 0.2843 1037.8116 0.141952 -363.862718 -363.854403 -363.853459 -363.896289 29.200 -1651.094778 -1660.986203 -1670.469746 -1538.410477 14842 gdb_14843 CCN1CCC1C#N 3.24768 1.448850 1.085550 4.3802 73.62 -0.2384 0.0154 0.2538 1110.9482 0.154009 -343.977309 -343.968985 -343.968041 -344.010405 29.989 -1710.730724 -1721.505053 -1731.581593 -1591.010791 14843 gdb_14844 CNC1CNC1C#N 2.90748 1.697310 1.179260 4.8787 69.43 -0.2299 0.0165 0.2464 1026.9887 0.143288 -360.013718 -360.005472 -360.004527 -360.046769 29.482 -1584.973527 -1594.907622 -1604.390538 -1471.602731 14844 gdb_14845 CNC1COC1C#N 2.93144 1.711520 1.206930 4.2023 65.26 -0.2394 -0.0001 0.2393 1000.7840 0.130666 -379.893317 -379.885157 -379.884213 -379.926463 28.578 -1521.691755 -1530.791263 -1539.681810 -1415.118136 14845 gdb_14846 COC1CCC1C#C 2.90833 1.703830 1.227390 1.7007 74.33 -0.2439 0.0514 0.2953 1032.0588 0.152085 -347.746599 -347.737987 -347.737043 -347.779900 31.367 -1726.833232 -1737.427466 -1747.504006 -1607.602129 14846 gdb_14847 COC1CCC1C#N 2.92746 1.729400 1.240260 5.0000 69.14 -0.2644 0.0322 0.2967 1003.6954 0.141934 -363.855482 -363.847241 -363.846297 -363.888631 29.222 -1646.554123 -1656.491983 -1665.975527 -1533.605013 14847 gdb_14848 COC1CNC1C#N 2.35596 2.289810 1.281990 4.7594 65.71 -0.2483 0.0128 0.2610 945.8261 0.130501 -379.890597 -379.882455 -379.881511 -379.923586 28.610 -1519.984930 -1529.095733 -1537.986281 -1413.312793 14848 gdb_14849 COC1COC1C#C 2.94699 1.754610 1.220510 2.4062 67.19 -0.2529 0.0214 0.2743 996.6493 0.128115 -383.662453 -383.654012 -383.653068 -383.696058 29.599 -1537.697627 -1546.621432 -1555.511980 -1431.772225 14849 gdb_14850 COC1COC1C#N 2.48890 2.183150 1.315220 4.4391 61.69 -0.2781 -0.0041 0.2740 922.0849 0.117949 -399.770186 -399.762161 -399.761217 -399.803259 27.588 -1456.696883 -1464.992552 -1473.290103 -1356.815020 14850 gdb_14851 OCC1CCC1C#C 2.91995 1.596880 1.142150 0.7938 73.76 -0.2544 0.0470 0.3014 1057.1586 0.152729 -347.753015 -347.744426 -347.743482 -347.786136 31.741 -1730.859330 -1741.467997 -1751.544536 -1611.515276 14851 gdb_14852 OCC1CCC1C#N 2.93809 1.616270 1.154350 2.8852 68.46 -0.2758 0.0267 0.3024 1027.5032 0.142546 -363.861776 -363.853547 -363.852603 -363.894772 29.595 -1650.503665 -1660.449055 -1669.932598 -1537.458546 14852 gdb_14853 OCC1CNC1C#N 3.02239 1.625230 1.161660 3.2539 65.04 -0.2500 0.0134 0.2634 1005.8712 0.131238 -379.898077 -379.889984 -379.889040 -379.930918 28.813 -1524.678698 -1533.820249 -1542.710796 -1417.913689 14853 gdb_14854 OCC1COC1C#C 2.99927 1.635370 1.162610 2.2127 66.44 -0.2520 0.0189 0.2710 1012.0212 0.128782 -383.670615 -383.662186 -383.661241 -383.704175 29.914 -1542.819355 -1551.750691 -1560.640611 -1436.865716 14854 gdb_14855 OCC1COC1C#N 3.00735 1.655090 1.175050 3.3894 61.17 -0.2783 -0.0029 0.2754 984.0988 0.118471 -399.776233 -399.768130 -399.767186 -399.809722 27.899 -1460.491429 -1468.738153 -1477.035704 -1360.870611 14855 gdb_14856 OCC1NCC1C#N 3.02390 1.636570 1.190670 4.5749 65.07 -0.2501 0.0215 0.2716 994.7059 0.131833 -379.902219 -379.894242 -379.893298 -379.935455 28.364 -1527.277840 -1536.492182 -1545.382730 -1420.760697 14856 gdb_14857 OCC1OCC1C#C 3.16725 1.602360 1.177540 2.2662 66.19 -0.2512 0.0323 0.2835 1003.8345 0.129337 -383.676955 -383.668778 -383.667834 -383.710013 29.578 -1546.797762 -1555.887230 -1564.777778 -1440.529113 14857 gdb_14858 OCC1OCC1C#N 3.17510 1.619510 1.186790 3.1235 61.26 -0.2685 0.0100 0.2785 977.1426 0.119021 -399.782989 -399.775144 -399.774200 -399.815959 27.533 -1464.730880 -1473.139501 -1481.437052 -1364.784384 14858 gdb_14859 CCC1CCC1C=O 2.81525 1.485800 1.072760 2.9231 75.65 -0.2430 -0.0197 0.2233 1149.9170 0.176131 -349.008642 -348.999830 -348.998885 -349.042643 31.835 -1890.924953 -1903.170791 -1914.432695 -1758.762145 14859 gdb_14860 CCC1CCN1C=O 2.78365 1.641120 1.104740 4.1832 73.77 -0.2395 0.0244 0.2639 1099.4557 0.165420 -365.081372 -365.072746 -365.071802 -365.115144 30.621 -1787.959511 -1799.432886 -1810.102421 -1662.030378 14860 gdb_14861 CCC1COC1C=O 3.16149 1.506210 1.198210 3.7554 68.15 -0.2423 -0.0281 0.2142 1054.8862 0.152140 -384.926612 -384.918016 -384.917071 -384.960626 29.969 -1703.117157 -1713.720804 -1723.796716 -1584.077445 14861 gdb_14862 CCC1OCC1C=O 3.06817 1.473880 1.085880 1.3059 68.81 -0.2490 -0.0334 0.2155 1105.3954 0.152210 -384.931165 -384.922510 -384.921565 -384.965517 30.123 -1705.974205 -1716.540829 -1726.616741 -1587.146591 14862 gdb_14863 CCN1CCC1C=O 3.42120 1.317830 1.024250 2.8744 73.58 -0.2264 -0.0276 0.1988 1172.3435 0.164177 -365.049089 -365.040373 -365.039429 -365.082965 30.970 -1767.701638 -1779.118537 -1789.788072 -1641.837765 14863 gdb_14864 COC1CCC1C=O 2.88966 1.616790 1.145520 3.9463 69.19 -0.2418 -0.0153 0.2264 1064.8288 0.152203 -384.925424 -384.916857 -384.915913 -384.959150 30.201 -1702.371676 -1712.993521 -1723.070061 -1583.151241 14864 gdb_14865 COC1CNC1C=O 2.82671 1.707380 1.167930 3.9124 65.65 -0.2311 -0.0222 0.2088 1031.4735 0.140729 -400.962681 -400.954175 -400.953231 -400.996480 29.514 -1577.146608 -1586.917550 -1596.401094 -1464.349355 14865 gdb_14866 COC1COC1C=O 2.51452 2.167520 1.287700 2.2218 61.18 -0.2486 -0.0367 0.2119 937.1920 0.128232 -420.844783 -420.836505 -420.835561 -420.878063 28.536 -1515.435490 -1524.460952 -1533.351499 -1409.050124 14866 gdb_14867 OCC1CCC1C=O 2.72276 1.739790 1.169280 1.5423 68.43 -0.2458 -0.0214 0.2244 1028.2152 0.152562 -384.929581 -384.920974 -384.920029 -384.963290 30.543 -1704.980231 -1715.576976 -1725.652888 -1585.749128 14867 gdb_14868 OCC1CCN1C=O 2.74696 1.736910 1.126660 5.0297 66.85 -0.2355 0.0310 0.2665 1037.2984 0.141970 -401.002350 -400.993866 -400.992921 -401.036166 29.383 -1602.039262 -1611.824010 -1621.306926 -1489.252677 14868 gdb_14869 OCC1COC1C=O 2.69267 1.734380 1.146880 2.4892 60.74 -0.2504 -0.0386 0.2118 1007.9426 0.128466 -420.848561 -420.840095 -420.839151 -420.882639 28.935 -1517.806219 -1526.713709 -1535.604257 -1411.921605 14869 gdb_14870 OCC1OCC1C=O 2.88234 1.772060 1.199380 3.6071 61.06 -0.2536 -0.0382 0.2154 976.3980 0.129127 -420.852016 -420.843817 -420.842872 -420.885624 28.440 -1519.974263 -1529.049298 -1537.939218 -1413.794720 14870 gdb_14871 CCC1CCC1CC 3.39676 1.204810 0.979210 0.1126 85.44 -0.2783 0.0848 0.3631 1319.2054 0.223450 -314.272822 -314.263299 -314.262354 -314.306940 35.568 -2192.690894 -2208.045411 -2221.679299 -2034.115604 14871 gdb_14872 CCC1CCC1CO 3.51681 1.211670 0.990540 1.3450 78.25 -0.2601 0.0777 0.3379 1254.4559 0.199974 -350.193435 -350.184114 -350.183170 -350.227446 34.316 -2006.541604 -2020.245145 -2032.693669 -1861.014109 14872 gdb_14873 CCC1CCC1OC 3.35822 1.323930 1.047520 0.9836 78.93 -0.2429 0.0840 0.3269 1222.0870 0.199475 -350.190760 -350.181447 -350.180503 -350.224850 33.937 -2004.863017 -2018.571579 -2031.020102 -1859.385096 14873 gdb_14874 CCC1COC1CC 3.67629 1.217300 0.998160 1.7531 78.44 -0.2390 0.0823 0.3213 1269.0665 0.199514 -350.197736 -350.188260 -350.187316 -350.233020 33.864 -2009.240520 -2022.846798 -2035.295321 -1864.511844 14874 gdb_14875 CCC1COC1CO 3.85697 1.217430 1.011280 2.7902 70.73 -0.2451 0.0643 0.3094 1203.8065 0.176721 -386.119425 -386.110462 -386.109518 -386.153612 32.160 -1823.766430 -1835.916886 -1847.179418 -1691.464315 14875 gdb_14876 CCC1OCC1CO 3.78457 1.228600 1.010980 2.1622 71.38 -0.2401 0.0698 0.3099 1203.5427 0.176210 -386.117795 -386.108622 -386.107678 -386.152169 32.551 -1822.743590 -1834.762270 -1846.024801 -1690.558819 14876 gdb_14877 CCC1OCC1OC 3.61078 1.343180 1.071290 2.0995 72.04 -0.2444 0.0740 0.3184 1170.5912 0.175543 -386.113405 -386.104212 -386.103268 -386.147915 32.241 -1819.988826 -1831.994955 -1843.257487 -1687.889396 14877 gdb_14878 COC1CCC1CO 3.48223 1.335830 1.064190 1.3116 71.66 -0.2441 0.0779 0.3220 1155.9088 0.176097 -386.111577 -386.102485 -386.101541 -386.145517 32.658 -1818.841739 -1830.911247 -1842.173779 -1686.384629 14878 gdb_14879 COC1CCC1OC 3.48017 1.411540 1.111930 1.5121 72.75 -0.2370 0.0784 0.3154 1141.2888 0.175373 -386.101989 -386.092908 -386.091964 -386.135944 32.297 -1812.825183 -1824.901594 -1836.164125 -1680.377486 14879 gdb_14880 COC1COC1CO 3.77082 1.351110 1.091020 3.4770 64.43 -0.2471 0.0584 0.3055 1103.6770 0.152680 -422.035008 -422.026279 -422.025335 -422.069003 30.554 -1634.460770 -1644.980331 -1655.056870 -1515.153111 14880 gdb_14881 OCC1CCC1CO 3.58907 1.219470 0.995020 2.4304 71.19 -0.2593 0.0731 0.3324 1194.7117 0.176524 -386.113212 -386.104096 -386.103152 -386.147101 33.047 -1819.867716 -1831.922164 -1843.184696 -1687.378604 14881 gdb_14882 OCC1COC1CO 3.94581 1.228180 1.017860 2.6920 63.83 -0.2468 0.0613 0.3081 1142.3526 0.153344 -422.039264 -422.030526 -422.029582 -422.073303 30.845 -1637.131448 -1647.645361 -1657.721901 -1517.851400 14882 gdb_14883 C#CC1=CCCCC1 4.58218 1.408910 1.126490 0.9798 83.24 -0.2224 -0.0097 0.2127 1064.3680 0.154910 -310.665298 -310.657683 -310.656739 -310.696968 29.640 -1812.491976 -1823.712464 -1833.789003 -1692.493429 14883 gdb_14884 C#CC1=CCCOC1 4.83510 1.452020 1.161810 1.1739 76.39 -0.2314 -0.0183 0.2130 1005.7881 0.130906 -346.580212 -346.572849 -346.571905 -346.611691 28.049 -1622.766512 -1632.367400 -1641.257947 -1515.763050 14884 gdb_14885 C#CC1=CCOCC1 5.01882 1.413340 1.144920 0.7640 76.19 -0.2304 -0.0183 0.2121 1013.5106 0.130827 -346.580037 -346.572675 -346.571730 -346.611539 28.037 -1622.656698 -1632.258213 -1641.148133 -1515.667668 14885 gdb_14886 C#CC1=NCCCO1 5.02794 1.526270 1.220450 2.1080 71.17 -0.2476 -0.0205 0.2271 962.7348 0.119607 -362.641433 -362.634238 -362.633294 -362.672861 26.922 -1512.579069 -1521.396198 -1529.693750 -1411.920978 14886 gdb_14887 C1CCC(=CC1)C#N 4.56602 1.419970 1.132330 4.7180 76.68 -0.2589 -0.0339 0.2250 1036.1453 0.144807 -326.772492 -326.765268 -326.764324 -326.803980 27.418 -1731.153004 -1741.729668 -1751.213212 -1617.417625 14887 gdb_14888 C1COCC(=C1)C#N 4.82576 1.461700 1.167240 4.1760 69.94 -0.2685 -0.0434 0.2251 978.5654 0.120731 -362.685782 -362.678799 -362.677854 -362.717093 25.866 -1540.408466 -1549.358627 -1557.655551 -1439.676956 14888 gdb_14889 C1COCC=C1C#N 4.99918 1.424650 1.151310 3.4599 69.80 -0.2667 -0.0433 0.2234 985.2667 0.120684 -362.686022 -362.679054 -362.678109 -362.717327 25.828 -1540.559068 -1549.518641 -1557.815565 -1439.823793 14889 gdb_14890 C1CNC(=NC1)C#N 4.86387 1.512520 1.203770 5.5538 68.82 -0.2407 -0.0321 0.2085 961.8254 0.121286 -358.870311 -358.862836 -358.861892 -358.902633 26.727 -1495.326964 -1503.967763 -1512.265315 -1394.869676 14890 gdb_14891 C1CN=C(OC1)C#N 5.01340 1.537010 1.226080 5.8359 65.03 -0.2766 -0.0459 0.2307 936.8492 0.109276 -378.743970 -378.737127 -378.736182 -378.775207 24.931 -1428.317788 -1436.466620 -1444.170548 -1333.917217 14891 gdb_14892 C#CC1CC=CCO1 4.83557 1.520490 1.205490 1.4397 72.40 -0.2479 0.0162 0.2641 975.3394 0.130430 -346.569170 -346.561847 -346.560902 -346.600592 28.027 -1615.837558 -1625.463546 -1634.353466 -1508.798327 14892 gdb_14893 C#CC1CCC=CC1 3.01520 1.827090 1.627950 0.5947 77.53 -0.2382 0.0288 0.2670 900.7371 0.154902 -310.654717 -310.647198 -310.646254 -310.686262 29.399 -1805.852303 -1817.133032 -1827.209572 -1685.775318 14893 gdb_14894 C#CC1CCN=CO1 3.42602 1.859760 1.653320 2.0788 66.33 -0.2499 0.0183 0.2682 833.4104 0.119856 -362.637088 -362.630024 -362.629080 -362.668423 26.604 -1509.852542 -1518.751875 -1527.049427 -1409.136093 14894 gdb_14895 C#CC1COC=NC1 3.29303 1.886970 1.693890 2.0262 66.34 -0.2479 0.0205 0.2684 827.4873 0.119993 -362.636719 -362.629608 -362.628664 -362.668098 26.570 -1509.620992 -1518.490831 -1526.788383 -1408.932153 14895 gdb_14896 N#CC1CC=CCN1 4.68140 1.496730 1.186130 4.4327 70.14 -0.2444 0.0051 0.2495 976.5657 0.133160 -342.798543 -342.791427 -342.790483 -342.829926 26.864 -1598.896070 -1608.651324 -1617.541872 -1491.472176 14896 gdb_14897 N#CC1CC=CCO1 4.82988 1.532930 1.212250 4.7276 67.10 -0.2656 -0.0004 0.2651 948.3844 0.120155 -362.675375 -362.668399 -362.667455 -362.706632 25.990 -1533.877980 -1542.832533 -1551.130084 -1433.112584 14897 gdb_14898 N#CC1CCC=CC1 3.02685 1.857520 1.644990 3.9013 72.45 -0.2524 0.0145 0.2669 874.5221 0.144755 -326.763926 -326.756771 -326.755827 -326.795317 27.262 -1725.777762 -1736.397724 -1745.881268 -1611.981515 14898 gdb_14899 N#CC1CCN=CO1 3.45202 1.881250 1.661090 3.4549 61.39 -0.2673 -0.0012 0.2661 810.0537 0.109358 -378.741643 -378.734888 -378.733943 -378.772866 24.684 -1426.857575 -1435.061627 -1442.765555 -1332.448218 14899 gdb_14900 N#CC1COC=NC1 3.33376 1.904490 1.694650 4.2383 61.49 -0.2672 0.0040 0.2712 805.1499 0.109687 -378.743528 -378.736773 -378.735829 -378.774742 24.507 -1428.040429 -1436.244482 -1443.949037 -1333.625425 14900 gdb_14901 C#CC1CCCC=C1 4.43813 1.446150 1.176490 0.9277 79.35 -0.2417 0.0200 0.2617 1035.9023 0.154894 -310.654362 -310.646799 -310.645855 -310.686060 29.500 -1805.629537 -1816.882656 -1826.959196 -1685.648561 14901 gdb_14902 C#CC1CCOC=N1 4.99516 1.497550 1.222990 2.3799 67.62 -0.2535 0.0152 0.2687 951.6620 0.119761 -362.636240 -362.629097 -362.628153 -362.667730 26.774 -1509.320415 -1518.170174 -1526.467726 -1408.701229 14902 gdb_14903 C#CC1COCC=C1 4.72121 1.486390 1.211960 0.9579 72.37 -0.2486 0.0115 0.2601 978.3328 0.130884 -346.569717 -346.562416 -346.561472 -346.601215 27.891 -1616.180805 -1625.820598 -1634.711146 -1509.189265 14903 gdb_14904 C#CC1OCCC=C1 4.56884 1.539440 1.255510 1.5488 72.60 -0.2510 0.0123 0.2633 965.5758 0.130542 -346.567192 -346.559874 -346.558930 -346.598749 27.971 -1614.596345 -1624.225470 -1633.116018 -1507.641828 14904 gdb_14905 N#CC1CCCC=C1 4.43647 1.458520 1.182900 4.4068 73.89 -0.2620 0.0019 0.2640 1007.9471 0.144748 -326.763236 -326.756053 -326.755109 -326.794743 27.360 -1725.344781 -1735.947173 -1745.430716 -1611.621325 14905 gdb_14906 N#CC1CCOC=N1 4.99859 1.510880 1.230580 4.9880 62.40 -0.2774 -0.0038 0.2736 923.9941 0.109524 -378.743541 -378.736766 -378.735822 -378.774832 24.688 -1428.048587 -1436.240089 -1443.944645 -1333.681901 14906 gdb_14907 N#CC1COCC=C1 4.72510 1.498140 1.217780 3.6112 67.05 -0.2716 -0.0073 0.2643 951.2840 0.120618 -362.677243 -362.670301 -362.669357 -362.708563 25.827 -1535.050166 -1544.026055 -1552.323607 -1434.324304 14907 gdb_14908 N#CC1NCCC=C1 4.53462 1.510680 1.227180 4.5481 70.82 -0.2457 0.0008 0.2466 969.2250 0.133182 -342.796781 -342.789717 -342.788772 -342.828170 26.741 -1597.790399 -1607.578284 -1616.468204 -1490.370271 14908 gdb_14909 N#CC1OCCC=C1 4.54293 1.557210 1.267760 4.9495 67.21 -0.2725 -0.0067 0.2658 937.0890 0.120258 -362.673539 -362.666570 -362.665625 -362.704947 25.933 -1532.725873 -1541.684819 -1549.981743 -1432.055232 14909 gdb_14910 C#CC1CCCCC1 4.23327 1.380330 1.115270 0.8576 80.73 -0.2550 0.0616 0.3166 1098.1669 0.178713 -311.865280 -311.857450 -311.856506 -311.897089 31.000 -1937.639860 -1950.502540 -1961.765071 -1804.357576 14910 gdb_14911 C#CC1CCCCO1 4.47734 1.451270 1.169780 1.6470 74.15 -0.2471 0.0401 0.2872 1033.3516 0.154567 -347.779760 -347.772209 -347.771264 -347.811355 29.407 -1747.642058 -1758.902079 -1768.977991 -1627.340425 14911 gdb_14912 C#CC1CCCOC1 4.43906 1.424950 1.153060 1.1881 73.84 -0.2460 0.0535 0.2995 1037.4483 0.154944 -347.782023 -347.774470 -347.773526 -347.813653 29.322 -1749.062111 -1760.320877 -1770.397417 -1628.782441 14912 gdb_14913 C#CC1CCOCC1 4.58821 1.387380 1.136350 0.8133 73.77 -0.2508 0.0553 0.3061 1045.3603 0.154870 -347.781546 -347.773997 -347.773053 -347.813169 29.327 -1748.762789 -1760.024066 -1770.100605 -1628.478726 14913 gdb_14914 C#CC1CCOCO1 4.87208 1.461380 1.194140 1.8102 66.74 -0.2597 0.0322 0.2919 980.7204 0.130953 -383.701841 -383.694620 -383.693676 -383.733214 27.573 -1562.413951 -1572.103318 -1580.993865 -1455.087949 14914 gdb_14915 C#CC1COCCN1 4.54318 1.466960 1.186070 1.1385 70.67 -0.2169 0.0412 0.2581 1001.3897 0.143495 -363.816573 -363.809144 -363.808199 -363.848092 28.696 -1622.138375 -1632.585773 -1642.068689 -1508.166426 14915 gdb_14916 C#CC1COCCO1 4.69570 1.494590 1.206570 0.3579 67.38 -0.2397 0.0299 0.2696 975.5928 0.130725 -383.694393 -383.687112 -383.686168 -383.725804 27.760 -1557.740264 -1567.391980 -1576.282528 -1450.438108 14916 gdb_14917 C#CC1COCOC1 4.69060 1.467310 1.190510 1.3168 66.41 -0.2556 0.0430 0.2987 978.7193 0.131498 -383.704273 -383.697081 -383.696137 -383.735629 27.425 -1563.940053 -1573.647617 -1582.538165 -1456.603384 14917 gdb_14918 C#CC1OCCCO1 4.74763 1.528990 1.227720 1.9792 67.03 -0.2651 0.0357 0.3009 969.5627 0.130732 -383.699595 -383.692384 -383.691440 -383.730904 27.631 -1561.004566 -1570.700208 -1579.590755 -1453.638404 14918 gdb_14919 C1CCC(CC1)C#N 4.22655 1.390690 1.120770 4.3141 75.36 -0.3050 0.0425 0.3476 1069.8179 0.168602 -327.974502 -327.967047 -327.966103 -328.006124 28.861 -1857.573477 -1869.782292 -1880.451828 -1730.551223 14919 gdb_14920 N#CC1CCCCN1 4.33395 1.431800 1.152340 4.5744 72.05 -0.2383 0.0289 0.2672 1033.7656 0.157125 -344.008700 -344.001357 -344.000413 -344.040220 28.302 -1730.428859 -1741.818774 -1751.895314 -1609.719972 14920 gdb_14921 N#CC1CCCCO1 4.47273 1.462320 1.176090 4.9675 68.82 -0.2715 0.0187 0.2902 1005.8535 0.144316 -363.886394 -363.879196 -363.878252 -363.917815 27.364 -1665.951681 -1676.544033 -1686.027577 -1551.918236 14921 gdb_14922 N#CC1CCCOC1 4.43631 1.434830 1.158220 3.7695 68.60 -0.2680 0.0330 0.3010 1010.0447 0.144735 -363.889952 -363.882758 -363.881814 -363.921408 27.243 -1668.184358 -1678.779220 -1688.262764 -1554.172876 14922 gdb_14923 C1COCCC1C#N 4.58227 1.397430 1.141880 3.3137 68.53 -0.2677 0.0356 0.3034 1017.3095 0.144705 -363.889837 -363.882659 -363.881715 -363.921274 27.210 -1668.112195 -1678.717097 -1688.200640 -1554.088789 14923 gdb_14924 N#CC1CCOCO1 4.86764 1.472530 1.200810 4.1056 61.57 -0.2859 0.0100 0.2959 953.4462 0.120634 -399.807180 -399.800306 -399.799362 -399.838380 25.559 -1479.910951 -1488.928882 -1497.226434 -1378.853764 14924 gdb_14925 N#CC1CNCCN1 4.43702 1.453700 1.171800 4.1744 69.17 -0.2171 0.0245 0.2416 1002.2105 0.145777 -360.044706 -360.037451 -360.036507 -360.076168 27.732 -1604.418776 -1614.974733 -1624.458276 -1490.050868 14925 gdb_14926 N#CC1CNCCO1 4.58126 1.483560 1.195140 4.6847 65.96 -0.2337 0.0136 0.2473 975.0661 0.133023 -379.921873 -379.914781 -379.913837 -379.953206 26.765 -1539.610902 -1549.380589 -1558.271137 -1431.899609 14926 gdb_14927 N#CC1COCCN1 4.55207 1.475840 1.190260 3.7437 65.46 -0.2370 0.0194 0.2565 975.0760 0.133169 -379.922945 -379.915858 -379.914914 -379.954297 26.690 -1540.283591 -1550.056417 -1558.946964 -1432.584222 14927 gdb_14928 N#CC1COCCO1 4.69631 1.505310 1.212900 3.9686 62.17 -0.2615 0.0073 0.2688 948.8248 0.120375 -399.799461 -399.792520 -399.791576 -399.830704 25.774 -1475.067209 -1484.043097 -1492.340649 -1374.037005 14928 gdb_14929 C1C(COCO1)C#N 4.68872 1.477640 1.195790 2.5116 61.37 -0.2834 0.0212 0.3046 951.9204 0.121182 -399.810684 -399.803837 -399.802893 -399.841872 25.403 -1482.109742 -1491.144617 -1499.442168 -1381.045025 14929 gdb_14930 C1COC(OC1)C#N 4.74560 1.540470 1.234890 5.6296 61.79 -0.2880 0.0139 0.3019 942.9625 0.120373 -399.803871 -399.796991 -399.796046 -399.835015 25.678 -1477.834523 -1486.848690 -1495.145614 -1376.742196 14930 gdb_14931 C1CCC(=CC1)C=O 4.31281 1.435250 1.125360 3.5225 76.60 -0.2455 -0.0474 0.1981 1053.3930 0.155423 -347.847508 -347.840115 -347.839171 -347.879239 28.068 -1790.154538 -1801.513706 -1811.590245 -1669.938246 14931 gdb_14932 C1COCC(=C1)C=O 4.51292 1.488740 1.164470 3.6583 69.71 -0.2504 -0.0568 0.1936 993.1445 0.131352 -383.761040 -383.753876 -383.752932 -383.792604 26.529 -1599.561857 -1609.286991 -1618.177539 -1492.355709 14932 gdb_14933 C1COCC=C1C=O 4.69249 1.440550 1.144000 2.6150 69.78 -0.2523 -0.0561 0.1962 1001.9105 0.131292 -383.761698 -383.754550 -383.753605 -383.793260 26.496 -1599.974758 -1609.709932 -1618.599852 -1492.767355 14933 gdb_14934 C1CC(=CNC1)C=O 4.51687 1.456530 1.141640 5.9331 75.95 -0.2057 -0.0169 0.1888 1020.5233 0.144498 -363.902675 -363.895209 -363.894265 -363.934459 27.900 -1676.168155 -1686.592335 -1696.075878 -1562.362496 14934 gdb_14935 C1CNC(=NC1)C=O 4.50511 1.560480 1.208870 3.0461 68.65 -0.2274 -0.0568 0.1707 969.7726 0.132581 -379.952796 -379.945468 -379.944524 -379.984666 26.920 -1559.015363 -1568.636958 -1577.527506 -1451.641043 14935 gdb_14936 C1CN=C(OC1)C=O 4.69044 1.557320 1.218730 4.0317 64.61 -0.2554 -0.0612 0.1942 953.5675 0.119974 -399.821695 -399.814610 -399.813666 -399.853332 25.640 -1489.019244 -1497.904771 -1506.202323 -1388.236278 14936 gdb_14937 O=CC1CC=CCO1 4.54849 1.530850 1.189760 2.7106 66.43 -0.2536 -0.0287 0.2249 972.2810 0.130205 -383.750499 -383.743112 -383.742168 -383.782645 26.944 -1592.947284 -1602.532484 -1611.423032 -1486.106347 14937 gdb_14938 O=CC1CCC=CC1 4.35538 1.379170 1.120950 2.7118 73.88 -0.2441 -0.0200 0.2241 1055.7953 0.154783 -347.833813 -347.826195 -347.825251 -347.866302 28.322 -1781.560802 -1792.778780 -1802.855320 -1661.820162 14938 gdb_14939 O=CC1CCN=CO1 4.79488 1.504030 1.193770 0.3674 61.98 -0.2562 -0.0416 0.2146 951.8886 0.119299 -399.817703 -399.810419 -399.809475 -399.850378 25.772 -1486.514228 -1495.274881 -1503.572432 -1386.382617 14939 gdb_14940 O=CC1COC=NC1 4.79242 1.421880 1.164030 1.8318 63.10 -0.2541 -0.0398 0.2143 972.6111 0.119869 -399.814883 -399.807671 -399.806727 -399.847117 25.594 -1484.744652 -1493.550486 -1501.848038 -1384.336310 14940 gdb_14941 C1CN(CC=C1)C=O 4.10667 1.607800 1.267480 3.8253 71.47 -0.2394 0.0148 0.2542 959.6404 0.144470 -363.902760 -363.895568 -363.894623 -363.934522 26.949 -1676.221494 -1686.817611 -1696.300527 -1562.402029 14941 gdb_14942 O=CC1CCCC=C1 4.45875 1.371790 1.125670 3.0734 74.57 -0.2425 -0.0241 0.2184 1057.7438 0.154962 -347.833398 -347.825825 -347.824881 -347.865917 28.233 -1781.300386 -1792.546602 -1802.623141 -1661.578571 14942 gdb_14943 O=CC1CCOC=N1 4.60952 1.532480 1.226970 2.4527 62.18 -0.2469 -0.0275 0.2194 938.1934 0.119703 -399.819755 -399.812648 -399.811704 -399.851686 25.586 -1487.801876 -1496.673598 -1504.971150 -1387.203398 14943 gdb_14944 O=CC1COCC=C1 4.27252 1.541490 1.240360 2.5050 66.81 -0.2442 -0.0304 0.2138 957.8606 0.130680 -383.748067 -383.740811 -383.739867 -383.779977 26.687 -1591.421182 -1601.088586 -1609.979134 -1484.432153 14944 gdb_14945 O=CC1OCCC=C1 4.50514 1.516570 1.214800 2.9411 67.11 -0.2446 -0.0302 0.2144 972.0572 0.130336 -383.750539 -383.743109 -383.742165 -383.783150 26.898 -1592.972385 -1602.530602 -1611.421149 -1486.423239 14945 gdb_14946 C1CC=CN(C1)C=O 4.56917 1.523750 1.197020 3.9006 73.92 -0.2156 -0.0014 0.2142 990.9500 0.144888 -363.910008 -363.902929 -363.901985 -363.941371 26.895 -1680.769679 -1691.436704 -1700.920248 -1566.699838 14946 gdb_14947 C1CCC(CC1)C=O 4.11974 1.316610 1.081390 2.9482 75.53 -0.2430 -0.0174 0.2256 1118.1358 0.178748 -349.042838 -349.034989 -349.034045 -349.075451 29.748 -1912.383251 -1925.233380 -1936.495912 -1779.349460 14947 gdb_14948 O=CC1CCCCO1 4.23469 1.457300 1.150820 2.8905 68.26 -0.2525 -0.0261 0.2265 1032.0205 0.154404 -384.961353 -384.953756 -384.952812 -384.993672 28.292 -1724.917447 -1736.147976 -1746.224515 -1604.814107 14948 gdb_14949 O=CC1CCCOC1 4.33772 1.351200 1.110930 2.8718 68.81 -0.2454 -0.0274 0.2180 1060.4843 0.154862 -384.957830 -384.950227 -384.949283 -384.990360 28.147 -1722.706733 -1733.933496 -1744.010036 -1602.735797 14949 gdb_14950 C1COCCC1C=O 4.46294 1.320320 1.098180 1.5637 68.69 -0.2455 -0.0240 0.2215 1065.6053 0.154952 -384.959021 -384.951467 -384.950523 -384.991374 28.076 -1723.454096 -1734.711607 -1744.788147 -1603.372091 14950 gdb_14951 O=CC1CCOCO1 4.58063 1.470110 1.175260 1.9601 61.04 -0.2598 -0.0337 0.2260 978.0548 0.130759 -420.883085 -420.875811 -420.874867 -420.915166 26.489 -1539.470340 -1549.125821 -1558.016368 -1432.332591 14951 gdb_14952 O=CC1COCCN1 4.10957 1.539370 1.246000 1.4534 65.64 -0.2164 -0.0317 0.1847 967.0870 0.143541 -400.996064 -400.988712 -400.987767 -401.027829 27.498 -1598.094741 -1608.589829 -1618.072745 -1484.021134 14952 gdb_14953 O=CC1COCCO1 4.41857 1.505860 1.187390 2.5816 61.47 -0.2475 -0.0346 0.2129 974.1686 0.130490 -420.874541 -420.867193 -420.866249 -420.906677 26.705 -1534.108903 -1543.717948 -1552.608496 -1427.005667 14953 gdb_14954 C1C(COCO1)C=O 4.59618 1.383780 1.140820 2.2988 61.60 -0.2571 -0.0385 0.2186 1004.0929 0.131262 -420.878411 -420.871133 -420.870189 -420.910692 26.342 -1536.537363 -1546.190334 -1555.080881 -1429.525115 14954 gdb_14955 C1COC(OC1)C=O 4.59302 1.465750 1.197260 3.8651 61.38 -0.2586 -0.0343 0.2243 983.6150 0.130636 -420.880208 -420.872836 -420.871892 -420.912510 26.722 -1537.664996 -1547.258981 -1556.149529 -1430.665927 14955 gdb_14956 C1CCN(CC1)C=O 3.90044 1.541210 1.222000 3.9533 73.35 -0.2367 0.0334 0.2701 1014.9529 0.168576 -365.112825 -365.105424 -365.104480 -365.144676 28.332 -1807.696552 -1819.938625 -1830.608160 -1680.561973 14956 gdb_14957 C1COCCN1C=O 4.23130 1.543870 1.237280 2.8040 66.53 -0.2378 0.0260 0.2638 965.5938 0.144612 -401.027229 -401.020086 -401.019141 -401.058923 26.736 -1617.651059 -1628.277296 -1637.760212 -1503.532899 14957 gdb_14958 CN=C1CC=CCO1 4.44187 1.596910 1.223590 2.8661 72.76 -0.2386 0.0089 0.2475 992.0736 0.142271 -363.874789 -363.866699 -363.865755 -363.908574 28.434 -1658.669439 -1668.702053 -1678.185597 -1546.119425 14958 gdb_14959 CN=C1OCCC=C1 4.66058 1.568060 1.219190 2.9043 76.63 -0.2345 -0.0262 0.2084 997.5099 0.143328 -363.883330 -363.875706 -363.874761 -363.915617 27.938 -1664.028994 -1674.354027 -1683.836943 -1550.538971 14959 gdb_14960 CN=C1CCCCO1 4.18442 1.519360 1.189280 2.6447 75.08 -0.2388 0.0258 0.2646 1049.9905 0.166903 -365.084709 -365.076687 -365.075742 -365.117403 29.615 -1790.053509 -1801.905899 -1812.574807 -1663.447920 14960 gdb_14961 CN=C1CCOCO1 4.52029 1.531810 1.212400 1.4367 67.66 -0.2475 0.0164 0.2639 997.2566 0.143251 -401.006678 -400.998987 -400.998042 -401.039067 27.853 -1604.755121 -1615.037484 -1624.520400 -1491.073081 14961 gdb_14962 CN=C1CNCCO1 4.33007 1.526980 1.196980 2.4110 71.52 -0.2231 0.0216 0.2447 1024.3712 0.155679 -381.119628 -381.111688 -381.110744 -381.152353 28.953 -1663.361324 -1674.375990 -1684.452529 -1543.152563 14962 gdb_14963 CN=C1COCCO1 4.48649 1.536070 1.203930 2.3796 68.11 -0.2425 0.0188 0.2613 1003.2212 0.142879 -400.997649 -400.989829 -400.988884 -401.030295 28.070 -1599.089342 -1609.290756 -1618.773672 -1485.568572 14963 gdb_14964 CCC1=CCCCC1 3.89410 1.337940 1.107630 0.1974 84.70 -0.2248 0.0343 0.2590 1174.0766 0.202163 -313.102633 -313.094246 -313.093302 -313.135514 32.172 -2086.238384 -2100.528647 -2112.977170 -1940.257828 14964 gdb_14965 CCC1=CCCOC1 4.09856 1.374100 1.137120 1.2337 77.81 -0.2339 0.0263 0.2602 1116.9307 0.178093 -349.018141 -349.009950 -349.009006 -349.051010 30.648 -1896.885661 -1909.521182 -1920.783714 -1764.012513 14965 gdb_14966 CCC1=CCOCC1 4.18964 1.344030 1.125480 1.3927 77.73 -0.2331 0.0265 0.2596 1120.9019 0.178117 -349.018398 -349.010248 -349.009304 -349.051140 30.601 -1897.046931 -1909.708180 -1920.970711 -1764.094089 14966 gdb_14967 CCC1=NCCCO1 4.31485 1.467970 1.154750 1.7878 73.13 -0.2382 0.0350 0.2732 1077.6962 0.166753 -365.093094 -365.084990 -365.084046 -365.126100 29.725 -1795.315172 -1807.116106 -1817.785641 -1668.905366 14967 gdb_14968 C1CCC(=CC1)CO 4.07178 1.360940 1.070410 1.4029 77.45 -0.2231 0.0383 0.2614 1131.8455 0.178515 -349.022903 -349.014682 -349.013738 -349.055576 30.978 -1899.873859 -1912.490555 -1923.753086 -1766.877719 14968 gdb_14969 C1COCC(=C1)CO 4.30788 1.390470 1.098250 1.6189 70.46 -0.2326 0.0295 0.2621 1073.4573 0.154473 -384.937590 -384.929605 -384.928660 -384.970129 29.416 -1710.005951 -1720.993006 -1731.068918 -1590.040663 14969 gdb_14970 C1COCC=C1CO 4.39278 1.368720 1.088260 2.4380 70.52 -0.2314 0.0304 0.2618 1078.3369 0.154406 -384.938736 -384.930740 -384.929796 -384.971284 29.422 -1710.725076 -1721.705228 -1731.781768 -1590.765435 14970 gdb_14971 C1CN=C(OC1)CO 4.38174 1.510300 1.176660 4.0515 65.92 -0.2536 0.0215 0.2751 1009.2899 0.143840 -401.016873 -401.009333 -401.008389 -401.048889 27.902 -1611.152575 -1621.529692 -1631.013235 -1497.236474 14971 gdb_14972 CCC1CC=CCO1 4.18595 1.458090 1.147950 1.0297 76.67 -0.2419 0.0257 0.2675 1087.1671 0.177771 -349.019728 -349.011638 -349.010694 -349.052148 30.676 -1897.881518 -1910.580417 -1921.842949 -1764.726618 14972 gdb_14973 CCC1CCC=CC1 4.02631 1.339480 1.076130 0.2492 83.43 -0.2344 0.0336 0.2679 1173.0969 0.202108 -313.098611 -313.090329 -313.089385 -313.131151 32.069 -2083.714543 -2098.070694 -2110.519217 -1937.520006 14973 gdb_14974 CCC1CCN=CO1 4.45022 1.432490 1.152710 2.3149 72.40 -0.2443 0.0290 0.2733 1068.8697 0.167050 -365.088566 -365.080659 -365.079715 -365.120956 29.435 -1792.473811 -1804.398364 -1815.067900 -1665.677460 14974 gdb_14975 CCC1COC=NC1 4.34916 1.390210 1.117810 2.3548 71.66 -0.2433 0.0291 0.2724 1085.5556 0.167265 -365.082669 -365.074725 -365.073781 -365.115181 29.374 -1788.773390 -1800.674726 -1811.344262 -1662.053595 14975 gdb_14976 COC1CC=CCO1 4.37993 1.548630 1.208460 1.4468 70.01 -0.2454 0.0218 0.2672 1009.9210 0.154161 -384.940499 -384.932705 -384.931761 -384.972680 28.871 -1711.831374 -1722.938284 -1733.014823 -1591.641438 14976 gdb_14977 COC1CCC=CC1 4.19265 1.414210 1.131160 0.9274 76.83 -0.2395 0.0288 0.2683 1094.9181 0.178173 -349.014669 -349.006588 -349.005644 -349.047191 30.471 -1894.706950 -1907.411497 -1918.674028 -1761.616056 14977 gdb_14978 COC1CCN=CO1 4.68247 1.512550 1.209120 2.0682 65.81 -0.2516 0.0254 0.2769 994.5817 0.143259 -401.008658 -401.000994 -401.000050 -401.040955 27.735 -1605.997589 -1616.296894 -1625.780438 -1492.257818 14978 gdb_14979 COC1COC=NC1 4.55723 1.460100 1.174780 2.4493 65.25 -0.2447 0.0243 0.2690 1011.9131 0.143212 -400.995984 -400.988194 -400.987250 -401.028581 27.841 -1598.044540 -1608.264779 -1617.748322 -1484.493021 14979 gdb_14980 OCC1CC=CCO1 4.26453 1.495000 1.163560 2.2964 69.27 -0.2491 0.0185 0.2676 1022.6571 0.154976 -384.942682 -384.935073 -384.934129 -384.974584 28.947 -1713.201226 -1724.424225 -1734.500764 -1592.836215 14980 gdb_14981 OCC1CCC=CC1 4.10605 1.366680 1.091940 1.4780 76.33 -0.2330 0.0344 0.2675 1108.5736 0.178691 -349.020239 -349.012185 -349.011240 -349.052548 30.791 -1898.202175 -1910.923665 -1922.185569 -1764.977622 14981 gdb_14982 OCC1CCN=CO1 4.53949 1.459550 1.165100 1.1957 64.97 -0.2512 0.0209 0.2721 1006.8511 0.144055 -401.010248 -401.002764 -401.001819 -401.042214 27.843 -1606.995328 -1617.407585 -1626.890501 -1493.047851 14982 gdb_14983 OCC1COC=NC1 4.43862 1.428780 1.137150 2.9346 64.72 -0.2451 0.0288 0.2739 1018.8836 0.143872 -401.004038 -400.996360 -400.995416 -401.036223 28.049 -1603.098497 -1613.389017 -1622.872561 -1489.288445 14983 gdb_14984 CCC1CCCC=C1 4.14545 1.313840 1.072340 0.2479 84.26 -0.2342 0.0300 0.2642 1185.2534 0.202208 -313.097851 -313.089559 -313.088615 -313.130517 32.055 -2083.237636 -2097.587512 -2110.036036 -1937.122166 14984 gdb_14985 CCC1CCOC=N1 4.51640 1.392210 1.134220 2.0282 72.78 -0.2449 0.0257 0.2705 1081.7036 0.167236 -365.086036 -365.078184 -365.077240 -365.118350 29.348 -1790.886213 -1802.845280 -1813.514815 -1664.042171 14985 gdb_14986 CCC1COCC=C1 4.41640 1.338360 1.097650 1.2406 77.20 -0.2419 0.0220 0.2639 1128.2815 0.178134 -349.013362 -349.005286 -349.004341 -349.045895 30.522 -1893.886795 -1906.594480 -1917.856384 -1760.802804 14986 gdb_14987 CCC1OCCC=C1 4.22475 1.447930 1.160970 1.0420 77.51 -0.2420 0.0231 0.2650 1088.3737 0.178016 -349.019068 -349.011014 -349.010070 -349.051514 30.571 -1897.467362 -1910.188852 -1921.451383 -1764.328777 14987 gdb_14988 COC1CCCC=C1 4.33836 1.383670 1.124040 1.0049 77.60 -0.2384 0.0236 0.2620 1108.8999 0.178178 -349.012516 -349.004411 -349.003466 -349.045137 30.483 -1893.355923 -1906.045410 -1917.307314 -1760.327152 14988 gdb_14989 COC1COCC=C1 4.61426 1.414100 1.153420 1.4421 70.60 -0.2432 0.0156 0.2588 1052.3156 0.154174 -384.926646 -384.918780 -384.917836 -384.959064 28.936 -1703.138492 -1714.200221 -1724.276760 -1583.097275 14989 gdb_14990 COC1OCCC=C1 4.18685 1.609680 1.308830 0.5684 70.02 -0.2511 0.0145 0.2657 975.6667 0.154556 -384.941094 -384.933331 -384.932387 -384.973315 28.754 -1712.204742 -1723.331104 -1733.407644 -1592.039906 14990 gdb_14991 OCC1CCCC=C1 4.20534 1.347180 1.091650 1.4286 76.92 -0.2329 0.0320 0.2648 1116.4072 0.178835 -349.020029 -349.011985 -349.011040 -349.052371 30.745 -1898.070398 -1910.798163 -1922.060067 -1764.866552 14991 gdb_14992 OCC1CCOC=N1 4.56093 1.444810 1.160250 3.0475 65.43 -0.2486 0.0143 0.2629 1008.1720 0.144515 -401.011047 -401.003727 -401.002783 -401.042811 27.446 -1607.496708 -1618.011876 -1627.495420 -1493.422474 14992 gdb_14993 OCC1COCC=C1 4.48603 1.372160 1.117120 2.0926 69.93 -0.2414 0.0236 0.2650 1060.1551 0.154747 -384.934525 -384.926697 -384.925753 -384.966766 29.206 -1708.082636 -1719.168210 -1729.244749 -1587.930350 14993 gdb_14994 OCC1OCCC=C1 4.25729 1.485670 1.183410 2.5882 69.88 -0.2468 0.0147 0.2615 1021.5249 0.155178 -384.942162 -384.934571 -384.933627 -384.974136 28.889 -1712.874922 -1724.109215 -1734.185755 -1592.555091 14994 gdb_14995 CCC1CCCCC1 3.80739 1.280750 1.037290 0.0331 85.13 -0.2852 0.0864 0.3717 1239.6055 0.225971 -314.307207 -314.298651 -314.297707 -314.339993 33.540 -2214.267790 -2230.229109 -2243.863625 -2054.856659 14995 gdb_14996 CCC1CCCCO1 3.99234 1.380460 1.106920 1.1829 78.60 -0.2419 0.0892 0.3310 1153.6552 0.201949 -350.229994 -350.221684 -350.220740 -350.262560 32.024 -2029.482705 -2043.820658 -2056.269182 -1883.048460 14996 gdb_14997 CCC1CCCOC1 3.96693 1.322630 1.069370 1.3390 78.20 -0.2412 0.0858 0.3270 1177.8341 0.202151 -350.224120 -350.215814 -350.214870 -350.256766 31.929 -2025.796717 -2040.137181 -2052.585704 -1879.412673 14997 gdb_14998 CCC1CCOCC1 4.09026 1.287380 1.053650 1.3563 78.24 -0.2431 0.0877 0.3309 1185.0079 0.202202 -350.224505 -350.216242 -350.215298 -350.257062 31.861 -2026.038308 -2040.405754 -2052.854278 -1879.598415 14998 gdb_14999 CCC1CCOCO1 4.29887 1.389870 1.126700 1.7359 71.26 -0.2581 0.0916 0.3497 1100.0305 0.178415 -386.152934 -386.144961 -386.144016 -386.185262 30.188 -1844.793629 -1857.565319 -1868.827224 -1711.324975 14999 gdb_15000 CCC1COCCO1 4.22982 1.404070 1.131370 0.2079 71.68 -0.2326 0.0923 0.3249 1098.2556 0.178170 -386.144637 -386.136596 -386.135652 -386.177027 30.381 -1839.587187 -1852.316207 -1863.578738 -1706.157438 15000 gdb_15001 CCC1COCOC1 4.20977 1.350040 1.095980 1.9434 70.68 -0.2558 0.0809 0.3368 1119.5121 0.178700 -386.146800 -386.138824 -386.137880 -386.179218 30.080 -1840.944489 -1853.714297 -1864.976828 -1707.532310 15001 gdb_15002 CCC1OCCCO1 4.18744 1.454530 1.160740 1.5795 71.56 -0.2565 0.0938 0.3503 1085.0671 0.178231 -386.156023 -386.148033 -386.147088 -386.188352 30.314 -1846.732004 -1859.493027 -1870.754931 -1713.263977 15002 gdb_15003 COC1CCCCC1 3.96380 1.348390 1.088820 1.0820 78.51 -0.2435 0.0844 0.3279 1160.1243 0.202010 -350.223585 -350.215218 -350.214274 -350.256376 31.954 -2025.461000 -2039.763185 -2052.211709 -1879.167944 15003 gdb_15004 COC1CCCCO1 4.16157 1.462960 1.163560 1.5066 71.88 -0.2472 0.0906 0.3378 1074.7376 0.178305 -386.150793 -386.142769 -386.141825 -386.183133 30.246 -1843.450132 -1856.189820 -1867.452351 -1709.989008 15004 gdb_15005 COC1CCCOC1 4.14662 1.386710 1.121400 0.5822 71.59 -0.2359 0.0864 0.3222 1101.7657 0.178167 -386.139040 -386.130869 -386.129925 -386.171879 30.370 -1836.075019 -1848.722463 -1859.984994 -1702.927022 15005 gdb_15006 COC1CCOCC1 4.27825 1.355840 1.106170 1.6490 71.66 -0.2481 0.0856 0.3338 1106.0687 0.178217 -386.140266 -386.132201 -386.131257 -386.172785 30.281 -1836.844345 -1849.558305 -1860.820836 -1703.495545 15006 gdb_15007 COC1COCCO1 4.40961 1.489000 1.190110 1.2242 65.02 -0.2376 0.0933 0.3308 1021.3122 0.154413 -422.064151 -422.056350 -422.055406 -422.096388 28.678 -1652.748264 -1663.850154 -1673.926693 -1532.337445 15007 gdb_15008 COC1COCOC1 4.39988 1.417940 1.150560 1.4809 64.13 -0.2456 0.0793 0.3249 1045.0296 0.154648 -422.060225 -422.052364 -422.051420 -422.092840 28.571 -1650.284664 -1661.348903 -1671.425442 -1530.111043 15008 gdb_15009 C1CCC(CC1)CO 3.87012 1.308220 1.052980 1.2696 78.00 -0.2613 0.0796 0.3409 1172.3645 0.202521 -350.229110 -350.220774 -350.219830 -350.261641 32.280 -2028.927987 -2043.249625 -2055.698149 -1882.471779 15009 gdb_15010 OCC1CCCCO1 4.04950 1.414840 1.122850 2.6143 71.13 -0.2542 0.0835 0.3378 1086.7798 0.179162 -386.153140 -386.145316 -386.144372 -386.185168 30.304 -1844.922896 -1857.788085 -1869.050617 -1711.265989 15010 gdb_15011 OCC1CCCOC1 4.03327 1.355300 1.087110 2.5846 71.11 -0.2407 0.0736 0.3143 1110.1891 0.178730 -386.145735 -386.137667 -386.136723 -386.178098 30.636 -1840.276192 -1852.988269 -1864.250800 -1706.829500 15011 gdb_15012 C1COCCC1CO 4.16469 1.314510 1.069740 2.0483 71.15 -0.2434 0.0757 0.3190 1118.1573 0.178759 -386.146222 -386.138180 -386.137236 -386.178543 30.594 -1840.581788 -1853.310181 -1864.572712 -1707.108742 15012 gdb_15013 OCC1CCOCO1 4.36752 1.420890 1.141840 1.7309 63.89 -0.2616 0.0874 0.3490 1034.8976 0.155570 -422.075352 -422.067841 -422.066897 -422.107175 28.515 -1659.776993 -1671.060860 -1681.137399 -1539.106385 15013 gdb_15014 OCC1COCCO1 4.29700 1.436470 1.146930 1.7038 64.24 -0.2426 0.0785 0.3212 1032.6151 0.155299 -422.066434 -422.058859 -422.057915 -422.098307 28.707 -1654.180867 -1665.424574 -1675.501113 -1533.541635 15014 gdb_15015 C1C(COCO1)CO 4.28359 1.384130 1.114400 3.0302 63.68 -0.2569 0.0668 0.3236 1052.2742 0.155230 -422.067467 -422.059724 -422.058780 -422.099636 28.795 -1654.829084 -1665.967369 -1676.043909 -1534.375594 15015 gdb_15016 C1COC(OC1)CO 3.89328 1.560470 1.314880 1.5756 64.53 -0.2526 0.0748 0.3275 979.0811 0.154400 -422.069681 -422.061772 -422.060828 -422.102072 29.087 -1656.218389 -1667.252507 -1677.329047 -1535.904206 15016 gdb_15017 C#CC(C#C)C1CC1 2.46791 1.833250 1.108030 0.7433 75.94 -0.2610 0.0357 0.2967 1057.1007 0.127845 -309.378019 -309.369542 -309.368598 -309.411022 31.501 -1632.564437 -1641.466908 -1650.357455 -1526.773323 15017 gdb_15018 C#CC(C#C)C1CN1 2.75121 1.829860 1.258240 1.5896 71.73 -0.2477 0.0235 0.2712 967.1181 0.116887 -325.418020 -325.409805 -325.408861 -325.450671 30.283 -1509.061254 -1517.238951 -1525.536502 -1409.426630 15018 gdb_15019 C#CC(C#C)C1CO1 2.70045 1.887230 1.262510 1.8359 68.30 -0.2628 0.0263 0.2892 951.0832 0.103913 -345.297539 -345.289365 -345.288421 -345.330302 29.595 -1445.729280 -1453.044153 -1460.748708 -1352.902501 15019 gdb_15020 C#CC(C#C)N1CC1 2.48554 1.990770 1.158310 1.4074 73.17 -0.2468 0.0192 0.2659 1004.6289 0.115815 -325.407464 -325.399180 -325.398236 -325.440256 30.470 -1502.437269 -1510.571668 -1518.869219 -1402.891123 15020 gdb_15021 C#CC(C#N)C1CC1 2.50612 1.832050 1.114950 3.9205 70.89 -0.2839 0.0148 0.2987 1032.3295 0.117557 -325.485106 -325.476979 -325.476035 -325.518008 29.393 -1551.158322 -1559.391240 -1567.688792 -1451.681203 15021 gdb_15022 C#CC(C#N)C1CN1 2.82230 1.829680 1.271570 2.9217 66.76 -0.2629 0.0028 0.2657 942.1723 0.106455 -341.523388 -341.515487 -341.514542 -341.555988 28.268 -1426.576451 -1434.062005 -1441.765933 -1333.287198 15022 gdb_15023 C#CC(C#N)C1CO1 2.77280 1.892800 1.279150 4.0798 63.37 -0.2839 0.0051 0.2890 923.9502 0.093572 -361.403315 -361.395484 -361.394540 -361.435944 27.532 -1363.500501 -1370.141429 -1377.252988 -1276.967010 15023 gdb_15024 C#CC(C#N)N1CC1 2.52228 1.990400 1.165780 4.3178 68.10 -0.2663 -0.0023 0.2640 980.2603 0.105546 -341.513024 -341.505100 -341.504156 -341.545651 28.388 -1420.072947 -1427.544069 -1435.248625 -1326.800637 15024 gdb_15025 C1CC1C(C#N)C#N 2.52211 1.842650 1.121590 4.6023 65.99 -0.3265 -0.0082 0.3183 1007.9529 0.107213 -341.588612 -341.580850 -341.579905 -341.621275 27.378 -1467.505098 -1475.077876 -1482.781804 -1374.255378 15025 gdb_15026 C1CN1C(C#N)C#N 2.53976 2.001890 1.173110 5.0958 63.17 -0.2866 -0.0258 0.2608 956.4206 0.095025 -357.615061 -357.607451 -357.606507 -357.647555 26.484 -1335.497912 -1342.276892 -1349.388451 -1248.519517 15026 gdb_15027 O=CC(C#C)C1CC1 2.35207 1.848520 1.106370 2.3972 71.65 -0.2489 -0.0297 0.2192 1053.5625 0.127805 -346.560184 -346.551648 -346.550704 -346.594017 30.375 -1610.198762 -1619.063581 -1627.954129 -1504.672456 15027 gdb_15028 O=CC(C#C)C1CN1 2.68930 1.756990 1.203270 2.6450 67.36 -0.2529 -0.0389 0.2140 986.4648 0.116854 -362.599895 -362.591611 -362.590667 -362.633426 29.180 -1486.513600 -1494.647372 -1502.944923 -1387.175160 15028 gdb_15029 O=CC(C#C)C1CO1 2.59309 1.855090 1.217030 2.5606 63.84 -0.2563 -0.0389 0.2174 963.8301 0.103829 -382.480225 -382.471951 -382.471007 -382.514146 28.518 -1423.690537 -1430.942031 -1438.646586 -1331.334390 15029 gdb_15030 O=CC(C#C)N1CC1 2.83336 1.741360 1.230030 3.2692 68.01 -0.2472 -0.0351 0.2122 976.3024 0.116017 -362.590710 -362.582372 -362.581427 -362.624152 29.369 -1480.749930 -1488.849816 -1497.146740 -1381.355642 15030 gdb_15031 O=CC(C#N)C1CC1 2.34389 1.882840 1.115540 3.2196 66.45 -0.2730 -0.0509 0.2221 1025.8983 0.117469 -362.666059 -362.657869 -362.656925 -362.699722 28.347 -1528.032106 -1536.224863 -1544.522415 -1428.776497 15031 gdb_15032 O=CC(C#N)C1CN1 2.70929 1.780090 1.216670 1.6780 62.35 -0.2697 -0.0597 0.2100 960.4533 0.106321 -378.704083 -378.696092 -378.695148 -378.737578 27.270 -1403.288337 -1410.716788 -1418.421344 -1310.304680 15032 gdb_15033 O=CC(C#N)C1CO1 2.61306 1.893560 1.234850 2.7906 58.81 -0.2822 -0.0597 0.2225 934.5455 0.093363 -398.584971 -398.577006 -398.576061 -398.618884 26.559 -1340.815423 -1347.371637 -1354.482569 -1254.831630 15033 gdb_15034 O=CC(C#N)N1CC1 3.08236 1.770220 1.297230 4.0725 62.30 -0.2752 -0.0499 0.2253 924.4465 0.105550 -378.696517 -378.688568 -378.687624 -378.729607 27.325 -1398.540603 -1405.995410 -1413.699966 -1305.302806 15034 gdb_15035 C1CC1N(C=N)C=O 2.60805 1.852730 1.186550 4.0139 69.16 -0.2426 -0.0249 0.2177 1005.5516 0.130719 -379.924484 -379.916517 -379.915573 -379.957464 28.530 -1541.249328 -1550.469945 -1559.360493 -1434.571543 15035 gdb_15036 C1CC1C(C=O)C=O 2.20765 1.840780 1.103670 3.2673 66.89 -0.2497 -0.0538 0.1958 1057.4334 0.127669 -383.736135 -383.727565 -383.726621 -383.770830 29.265 -1583.933745 -1592.776602 -1601.667149 -1478.692328 15036 gdb_15037 O=CC(C=O)C1CN1 2.78073 1.652810 1.178590 1.0428 62.41 -0.2607 -0.0653 0.1954 995.4904 0.116541 -399.770975 -399.762623 -399.761679 -399.805241 28.223 -1457.191987 -1465.282461 -1473.580012 -1358.058743 15037 gdb_15038 O=CC(C=O)C1CO1 2.66476 1.727710 1.116470 1.4478 58.70 -0.2610 -0.0544 0.2066 1003.0681 0.103592 -419.659322 -419.651028 -419.650083 -419.693716 27.452 -1399.399663 -1406.637980 -1414.341908 -1307.084304 15038 gdb_15039 C1CN1C(C=O)C=O 2.80106 1.783820 1.158420 2.6323 63.21 -0.2562 -0.0533 0.2029 990.1929 0.115832 -399.771225 -399.763082 -399.762138 -399.804480 28.102 -1457.348864 -1465.570487 -1473.868039 -1357.581209 15039 gdb_15040 C1CC1N(C=O)C=O 2.64764 1.836690 1.187870 3.3417 64.11 -0.2655 -0.0409 0.2246 986.7854 0.118305 -399.823482 -399.815728 -399.814784 -399.856208 27.533 -1490.140602 -1498.606326 -1506.903878 -1390.040994 15040 gdb_15041 CN=C(C#N)N1CC1 3.06929 1.758540 1.181830 2.9994 71.73 -0.2577 -0.0508 0.2069 998.2537 0.118158 -358.821554 -358.813342 -358.812397 -358.854559 28.510 -1464.731508 -1472.909833 -1481.206757 -1364.702808 15041 gdb_15042 CN=C(C=O)N1CC1 3.58077 1.571760 1.161970 2.1825 70.78 -0.2366 -0.0728 0.1638 1022.2208 0.128465 -379.890486 -379.881971 -379.881027 -379.924208 29.392 -1519.915277 -1528.792019 -1537.682567 -1413.703103 15042 gdb_15043 CCC(C#C)C1CC1 2.73279 1.495020 1.038760 0.6203 80.90 -0.2570 0.0547 0.3116 1184.2997 0.175290 -311.827975 -311.818765 -311.817821 -311.861886 34.098 -1914.230637 -1926.227354 -1937.489886 -1782.267377 15043 gdb_15044 CCC(C#C)C1CO1 3.00659 1.559400 1.152520 1.6486 73.25 -0.2577 0.0493 0.3070 1079.0901 0.151452 -347.749129 -347.740239 -347.739295 -347.782741 32.193 -1728.420830 -1738.840617 -1748.917156 -1609.384882 15044 gdb_15045 CCC(C#C)N1CC1 2.30285 1.956790 1.120140 1.1560 77.85 -0.2362 0.0467 0.2829 1088.1382 0.163402 -327.859132 -327.850159 -327.849214 -327.892649 33.090 -1785.177764 -1796.434020 -1807.102928 -1659.344639 15045 gdb_15046 CCC(C#N)C1CC1 2.80254 1.489340 1.045510 3.9758 75.69 -0.2974 0.0362 0.3336 1159.7785 0.165135 -327.937337 -327.928496 -327.927552 -327.971063 31.971 -1834.252105 -1845.591193 -1856.260728 -1708.550130 15046 gdb_15047 CCC(C#N)C1CN1 3.15651 1.514690 1.156250 3.1815 71.58 -0.2560 0.0247 0.2806 1075.9037 0.154024 -343.976526 -343.967880 -343.966935 -344.010034 30.881 -1710.239384 -1720.811656 -1730.887568 -1590.777986 15047 gdb_15048 CCC(C#N)C1CO1 3.09147 1.566930 1.167860 4.0173 68.20 -0.2814 0.0302 0.3116 1051.4950 0.141188 -363.857344 -363.848789 -363.847845 -363.890849 30.124 -1647.722545 -1657.463367 -1666.946911 -1534.996828 15048 gdb_15049 CCC(C#N)N1CC1 2.28904 1.986410 1.126480 4.2103 72.67 -0.2561 0.0275 0.2836 1063.2497 0.153151 -343.967019 -343.958390 -343.957446 -344.000407 31.034 -1704.273656 -1714.856595 -1724.933135 -1584.736956 15049 gdb_15050 CNC(C#N)C1CC1 2.86217 1.537310 1.074760 3.1596 72.72 -0.2461 0.0319 0.2779 1118.7264 0.153876 -343.971568 -343.962790 -343.961846 -344.005309 31.324 -1707.128194 -1717.617635 -1727.694174 -1587.813006 15050 gdb_15051 CNC(C#N)C1CN1 2.69749 1.667630 1.161610 2.7131 68.90 -0.2542 0.0188 0.2731 1045.8515 0.143220 -360.011536 -360.003051 -360.002107 -360.044922 30.041 -1583.604303 -1593.388423 -1602.871967 -1470.443722 15051 gdb_15052 CNC(C#N)C1CO1 3.09486 1.641640 1.207530 3.1541 65.08 -0.2526 0.0249 0.2775 1008.8375 0.130060 -379.892807 -379.884371 -379.883427 -379.926179 29.419 -1521.371725 -1530.298041 -1539.188588 -1414.939924 15052 gdb_15053 COC(C#C)C1CC1 2.82158 1.596430 1.090990 0.8030 74.41 -0.2607 0.0387 0.2994 1108.7916 0.151339 -347.739861 -347.730904 -347.729960 -347.773626 32.368 -1722.605076 -1732.982820 -1743.059360 -1603.665138 15053 gdb_15054 COC(C#C)C1CN1 2.85932 1.608810 1.098060 2.0902 70.83 -0.2497 0.0278 0.2775 1082.0556 0.140098 -363.778046 -363.769214 -363.768270 -363.811868 31.372 -1597.962336 -1607.529338 -1617.012882 -1485.435540 15054 gdb_15055 COC(C#C)C1CO1 2.89067 1.611140 1.100000 1.5287 67.13 -0.2667 0.0271 0.2938 1065.2999 0.127332 -383.659403 -383.650650 -383.649706 -383.693227 30.630 -1535.783724 -1544.511747 -1553.402295 -1429.995747 15055 gdb_15056 COC(C#N)C1CC1 2.88376 1.591640 1.097680 3.3282 69.37 -0.2839 0.0191 0.3030 1084.9225 0.141020 -363.847239 -363.838601 -363.837657 -363.880869 30.385 -1641.381566 -1651.070305 -1660.553849 -1528.734288 15056 gdb_15057 COC(C#N)C1CN1 2.83753 1.726700 1.212240 2.7160 65.40 -0.2581 0.0057 0.2639 999.1081 0.130195 -379.887090 -379.878683 -379.877739 -379.920451 29.205 -1517.784256 -1526.728769 -1535.619317 -1411.345552 15057 gdb_15058 COC(C#N)C1CO1 2.96816 1.603490 1.107750 4.2193 62.09 -0.2886 0.0061 0.2948 1041.4316 0.116924 -399.765008 -399.756564 -399.755620 -399.798724 28.696 -1453.447641 -1461.480384 -1469.777935 -1353.969267 15058 gdb_15059 NCC(C#N)N1CC1 2.36644 1.988020 1.139410 4.0738 69.15 -0.2510 0.0280 0.2790 1029.9248 0.142626 -360.009732 -360.001238 -360.000294 -360.042961 30.470 -1582.472276 -1592.250749 -1601.734293 -1469.213177 15059 gdb_15060 OCC(C#C)C1CC1 2.91709 1.474170 1.043720 1.5497 73.73 -0.2566 0.0457 0.3023 1131.1715 0.152295 -347.750846 -347.742051 -347.741106 -347.784343 32.464 -1729.498263 -1739.977663 -1750.053575 -1610.390152 15060 gdb_15061 OCC(C#C)C1CN1 3.14534 1.527840 1.156710 1.7245 69.33 -0.2472 0.0325 0.2797 1042.7296 0.141299 -363.790928 -363.782351 -363.781407 -363.824125 31.341 -1606.045907 -1615.772924 -1625.256468 -1493.126918 15061 gdb_15062 OCC(C#C)C1CO1 2.45383 1.868190 1.192060 1.0811 65.97 -0.2573 0.0478 0.3051 1005.8903 0.127967 -383.670148 -383.661415 -383.660471 -383.703674 30.999 -1542.526309 -1551.266881 -1560.157429 -1436.551334 15062 gdb_15063 OCC(C#C)N1CC1 2.43847 2.001690 1.399480 1.3828 69.80 -0.2445 0.0408 0.2853 945.4323 0.140536 -363.782148 -363.773546 -363.772602 -363.815345 31.446 -1600.536378 -1610.247707 -1619.731251 -1487.617389 15063 gdb_15064 OCC(C#N)C1CC1 2.95145 1.475840 1.049440 3.3908 68.50 -0.2790 0.0281 0.3071 1108.4435 0.141955 -363.858867 -363.850372 -363.849427 -363.892304 30.487 -1648.678241 -1658.456714 -1667.939630 -1535.909854 15064 gdb_15065 OCC(C#N)C1CN1 3.22561 1.526690 1.166560 1.9796 64.29 -0.2617 0.0152 0.2769 1020.3437 0.130760 -379.897425 -379.889092 -379.888148 -379.930672 29.470 -1524.269562 -1533.260511 -1542.151058 -1417.759322 15065 gdb_15066 OCC(C#N)C1CO1 3.16956 1.579430 1.181050 3.1927 60.91 -0.2837 0.0204 0.3041 995.2756 0.117900 -399.778401 -399.770154 -399.769210 -399.811666 28.724 -1461.851869 -1470.008231 -1478.305782 -1362.090488 15066 gdb_15067 OCC(C#N)N1CC1 2.58893 1.854870 1.242220 5.1149 65.76 -0.2699 0.0213 0.2911 980.8289 0.130179 -379.890180 -379.882033 -379.881088 -379.923094 29.181 -1519.723259 -1528.830925 -1537.720845 -1413.004058 15067 gdb_15068 CCC(C=O)C1CC1 2.65507 1.479630 1.042920 2.7342 75.81 -0.2415 -0.0172 0.2243 1180.4325 0.175078 -349.006007 -348.996691 -348.995746 -349.040973 32.997 -1889.271467 -1901.201040 -1912.462944 -1757.714205 15068 gdb_15069 CCC(C=O)C1CN1 3.00331 1.487380 1.121510 2.0418 71.53 -0.2490 -0.0396 0.2094 1110.1730 0.164151 -365.041608 -365.032626 -365.031682 -365.075841 31.857 -1763.007243 -1774.257225 -1784.926760 -1637.367391 15069 gdb_15070 CCC(C=O)C1CO1 3.04264 1.516060 1.137130 2.6258 67.95 -0.2523 -0.0273 0.2250 1083.7481 0.151402 -384.926168 -384.917284 -384.916339 -384.960347 31.087 -1702.838543 -1713.261467 -1723.337379 -1583.902369 15070 gdb_15071 CCC(C=O)N1CC1 2.27173 1.855550 1.103540 2.5286 72.50 -0.2451 -0.0239 0.2212 1097.9873 0.163489 -365.038906 -365.029900 -365.028956 -365.073246 31.897 -1761.311714 -1772.546635 -1783.216171 -1635.739005 15071 gdb_15072 CCN(C=O)C1CC1 2.42960 1.931730 1.198670 3.5768 72.96 -0.2376 0.0289 0.2666 1046.6605 0.164921 -365.070343 -365.061573 -365.060629 -365.104400 31.553 -1781.038714 -1792.421728 -1803.091263 -1655.288421 15072 gdb_15073 COC(C=O)C1CC1 2.19980 1.998720 1.124780 2.7918 68.56 -0.2457 -0.0255 0.2202 1065.1442 0.151127 -384.918503 -384.909467 -384.908523 -384.952936 31.384 -1698.028686 -1708.356229 -1718.432769 -1579.251900 15073 gdb_15074 COC(C=O)C1CN1 2.48501 1.787470 1.174250 2.6509 65.92 -0.2444 -0.0366 0.2078 1033.9033 0.140440 -400.960132 -400.951404 -400.950460 -400.994111 30.128 -1575.547087 -1585.178723 -1594.662266 -1462.862786 15074 gdb_15075 COC(C=O)C1CO1 3.11418 1.613460 1.195300 2.5781 61.40 -0.2503 -0.0350 0.2152 1012.6796 0.127280 -420.839049 -420.830436 -420.829492 -420.872717 29.522 -1511.837353 -1520.652600 -1529.543147 -1405.695461 15075 gdb_15076 OCC(C=O)C1CC1 2.73810 1.491570 1.048390 3.0352 68.44 -0.2430 -0.0180 0.2250 1125.7961 0.151872 -384.926774 -384.917785 -384.916841 -384.961250 31.615 -1703.218813 -1713.575849 -1723.652389 -1584.469010 15076 gdb_15077 OCC(C=O)C1CN1 3.12258 1.513750 1.142110 2.9177 64.40 -0.2487 -0.0355 0.2132 1045.5913 0.140675 -400.962994 -400.954178 -400.953234 -400.997414 30.577 -1577.343018 -1586.919433 -1596.402976 -1464.935448 15077 gdb_15078 OCC(C=O)C1CO1 3.11559 1.555150 1.159690 3.3343 60.90 -0.2513 -0.0240 0.2272 1018.9517 0.127933 -420.846948 -420.838298 -420.837354 -420.880851 29.797 -1516.794047 -1525.586076 -1534.476623 -1410.799619 15078 gdb_15079 OCC(C=O)N1CC1 2.66412 1.696650 1.191820 3.9143 65.24 -0.2505 -0.0291 0.2214 1022.2807 0.140353 -400.963028 -400.954449 -400.953505 -400.996976 30.152 -1577.364353 -1587.089488 -1596.573031 -1464.660599 15079 gdb_15080 CCC(CC)C1CC1 2.53493 1.415940 1.039030 0.0547 85.08 -0.2695 0.0828 0.3523 1265.4459 0.222683 -314.267838 -314.257927 -314.256983 -314.302754 36.631 -2189.563389 -2204.674433 -2218.308948 -2031.488851 15080 gdb_15081 CCC(CC)C1CO1 2.21123 1.612120 1.016640 1.7043 78.14 -0.2616 0.0843 0.3458 1231.1704 0.198781 -350.192238 -350.182558 -350.181613 -350.226978 34.910 -2005.790475 -2019.268741 -2031.716637 -1860.720435 15081 gdb_15082 CCC(CO)C1CC1 2.37042 1.548170 1.016830 1.7548 78.09 -0.2540 0.0860 0.3401 1222.5654 0.199594 -350.191985 -350.182434 -350.181490 -350.226319 35.213 -2005.631716 -2019.190930 -2031.639454 -1860.306906 15082 gdb_15083 CCC(CO)C1CO1 2.63545 1.493890 1.046280 3.2308 71.09 -0.2522 0.0790 0.3312 1169.5412 0.175931 -386.116675 -386.107502 -386.106558 -386.150845 33.168 -1822.040780 -1834.059460 -1845.321991 -1689.727997 15083 gdb_15084 CCC(CO)N1CC1 2.48084 1.732770 1.092890 1.2036 74.93 -0.2351 0.0817 0.3168 1130.0317 0.187823 -366.227117 -366.217778 -366.216834 -366.261232 34.221 -1879.073190 -1891.876257 -1903.731784 -1739.988331 15084 gdb_15085 CCC(OC)C1CC1 2.55197 1.553190 1.050760 1.0743 78.72 -0.2457 0.0923 0.3380 1203.4709 0.198803 -350.187383 -350.177751 -350.176807 -350.221785 34.995 -2002.743919 -2016.252305 -2028.700829 -1857.461781 15085 gdb_15086 CCC(OC)C1CN1 2.86618 1.538090 1.128710 2.4223 74.73 -0.2374 0.0777 0.3151 1135.5927 0.187775 -366.226973 -366.217443 -366.216499 -366.261553 33.939 -1878.982829 -1891.666041 -1903.521569 -1740.189761 15086 gdb_15087 CCC(OC)C1CO1 2.68109 1.640080 1.131570 2.4511 71.48 -0.2490 0.0830 0.3320 1113.9651 0.174968 -386.107160 -386.097812 -386.096868 -386.141449 33.113 -1816.070032 -1827.978898 -1839.241429 -1683.831923 15087 gdb_15088 COC(CO)C1CC1 2.48193 1.761300 1.262420 2.1217 71.13 -0.2467 0.0715 0.3181 1053.8505 0.175897 -386.108521 -386.099301 -386.098357 -386.142747 33.196 -1816.924072 -1828.913259 -1840.175790 -1684.646429 15088 gdb_15089 COC(CO)C1CN1 2.46751 1.660270 1.101410 2.2654 68.21 -0.2361 0.0628 0.2989 1111.1858 0.164096 -402.145294 -402.135891 -402.134947 -402.179884 32.837 -1691.395289 -1702.380461 -1713.049997 -1565.723434 15089 gdb_15090 COC(CO)C1CO1 2.72115 1.564910 1.133560 3.0927 64.24 -0.2540 0.0690 0.3229 1082.7839 0.151824 -422.030194 -422.021167 -422.020223 -422.064541 31.535 -1631.439941 -1641.772504 -1651.849044 -1512.353166 15090 gdb_15091 C1CC1C(CO)CO 2.37494 1.568570 1.027360 2.0249 71.01 -0.2483 0.0715 0.3198 1168.4014 0.175779 -386.112427 -386.102915 -386.101971 -386.147032 34.172 -1819.375122 -1831.181076 -1842.443608 -1687.335305 15091 gdb_15092 OCC(CO)C1CN1 3.29338 1.357760 1.065910 3.7952 67.26 -0.2435 0.0531 0.2965 1121.4160 0.165618 -402.151875 -402.142983 -402.142039 -402.185600 32.403 -1695.524925 -1706.830755 -1717.500291 -1569.310275 15092 gdb_15093 OCC(CO)C1CO1 2.71597 1.547590 1.098410 2.2752 63.74 -0.2598 0.0692 0.3290 1083.6341 0.152348 -422.035492 -422.026442 -422.025498 -422.069390 32.184 -1634.764484 -1645.082614 -1655.159154 -1515.395957 15093 gdb_15094 C1CN1C(CO)CO 2.71479 1.731060 1.458090 1.8869 67.23 -0.2302 0.0709 0.3012 962.5183 0.165790 -402.150283 -402.141841 -402.140897 -402.183249 31.627 -1694.525931 -1706.114140 -1716.783675 -1567.835002 15094 gdb_15095 C#CC#CCC1CC1 8.28942 0.749850 0.710040 1.2528 86.75 -0.2400 -0.0092 0.2308 1549.0017 0.128913 -309.402657 -309.394251 -309.393307 -309.436071 30.668 -1648.025004 -1656.972027 -1665.862575 -1542.491796 15095 gdb_15096 C#CC#CCC1CN1 8.50975 0.759520 0.718440 1.8663 83.23 -0.2446 -0.0149 0.2297 1510.6245 0.117799 -325.441407 -325.433193 -325.432248 -325.474696 29.588 -1523.736807 -1531.915131 -1540.212055 -1424.502533 15096 gdb_15097 C#CC#CCC1CO1 8.97583 0.754350 0.715720 2.2330 79.80 -0.2444 -0.0145 0.2298 1498.7277 0.104927 -345.323302 -345.315160 -345.314215 -345.356583 28.879 -1461.895795 -1469.230747 -1476.934675 -1369.394065 15097 gdb_15098 C#CC#CCN1CC1 5.51570 0.962610 0.880560 0.6043 82.12 -0.2418 -0.0231 0.2188 1279.3350 0.117303 -325.433615 -325.425452 -325.424508 -325.466631 29.566 -1518.847256 -1527.057584 -1535.355136 -1419.441673 15098 gdb_15099 C1CC1CC#CC#N 8.26647 0.750310 0.710240 5.3797 79.46 -0.2821 -0.0366 0.2455 1515.1250 0.118846 -325.503718 -325.495729 -325.494785 -325.536975 28.298 -1562.837520 -1571.157034 -1579.454586 -1463.583166 15099 gdb_15100 N#CC#CCC1CN1 8.54957 0.757490 0.716910 5.5442 75.94 -0.2649 -0.0427 0.2222 1480.4049 0.107646 -341.541637 -341.533824 -341.532880 -341.574756 27.286 -1438.027862 -1445.568638 -1453.273193 -1345.064286 15100 gdb_15101 N#CC#CCC1CO1 8.94546 0.755920 0.716870 6.0138 72.52 -0.2828 -0.0425 0.2403 1463.5323 0.094798 -361.423508 -361.415769 -361.414824 -361.456640 26.563 -1376.171790 -1382.870449 -1389.981381 -1289.953936 15101 gdb_15102 C1CN1CC#CC#N 9.15765 0.769290 0.730090 5.5179 76.33 -0.2605 -0.0450 0.2155 1460.0342 0.106979 -341.532451 -341.524655 -341.523711 -341.565443 27.233 -1432.263565 -1439.815008 -1447.519563 -1339.220295 15102 gdb_15103 C#CCC#CC1CC1 5.95916 0.805160 0.744460 0.8080 80.25 -0.2358 0.0394 0.2752 1505.3824 0.128654 -309.390270 -309.381611 -309.380666 -309.425011 30.789 -1640.252050 -1649.040314 -1657.930234 -1535.551546 15103 gdb_15104 C#CCC#CC1CN1 5.57734 0.831240 0.763470 1.2496 76.35 -0.2356 0.0294 0.2650 1448.8570 0.117505 -325.428954 -325.420425 -325.419481 -325.464313 29.750 -1515.922437 -1523.903096 -1532.200648 -1417.987107 15104 gdb_15105 C#CCC#CC1CO1 8.42044 0.736560 0.708850 1.4870 73.04 -0.2532 0.0158 0.2691 1525.1894 0.104552 -345.307269 -345.298837 -345.297893 -345.342175 29.006 -1451.834943 -1458.987918 -1466.692473 -1360.352916 15105 gdb_15106 C1CC1C#CCC#N 6.07974 0.804600 0.745990 4.1235 75.47 -0.2526 0.0193 0.2719 1473.8211 0.118404 -325.497853 -325.489573 -325.488629 -325.532395 28.679 -1559.157180 -1567.294089 -1575.591640 -1460.709175 15106 gdb_15107 N#CCC#CC1CN1 5.70034 0.830540 0.765050 2.4959 71.66 -0.2493 0.0093 0.2586 1418.1385 0.107230 -341.535706 -341.527574 -341.526630 -341.570310 27.662 -1434.306106 -1441.646707 -1449.351262 -1342.274381 15107 gdb_15108 N#CCC#CC1CO1 6.48014 0.795630 0.739330 2.5946 67.74 -0.2733 -0.0016 0.2717 1436.0782 0.094285 -361.413852 -361.405815 -361.404871 -361.448346 26.923 -1370.112563 -1376.624224 -1383.735784 -1284.749376 15108 gdb_15109 C#CCCCC1CC1 7.81210 0.702560 0.674060 0.8036 81.67 -0.2562 0.0586 0.3148 1669.2142 0.175615 -311.827450 -311.818282 -311.817337 -311.861992 33.420 -1913.901195 -1925.924267 -1937.186171 -1782.333893 15109 gdb_15110 C#CCCCC1CO1 8.04241 0.718250 0.687440 2.0416 74.69 -0.2599 0.0547 0.3146 1597.5180 0.151690 -347.749958 -347.741039 -347.740095 -347.784394 31.649 -1728.941035 -1739.342624 -1749.419163 -1610.422155 15110 gdb_15111 C#CCCCN1CC1 8.28916 0.729190 0.699350 1.4181 78.69 -0.2348 0.0577 0.2925 1596.6751 0.163951 -327.860700 -327.851746 -327.850802 -327.894957 32.300 -1786.161698 -1797.429877 -1808.099413 -1660.792930 15111 gdb_15112 C#CCCOC1CC1 8.55021 0.766060 0.736440 0.9835 74.97 -0.2497 0.0541 0.3038 1524.8474 0.151484 -347.744465 -347.735573 -347.734629 -347.778834 31.850 -1725.494128 -1735.912660 -1745.989199 -1606.933205 15112 gdb_15113 C#CCOCC1CC1 7.73828 0.783980 0.743260 1.2079 75.53 -0.2540 0.0345 0.2884 1514.8432 0.151456 -347.738397 -347.729465 -347.728521 -347.772922 31.679 -1721.686403 -1732.079835 -1742.156374 -1603.223372 15113 gdb_15114 C#CCOCC1CN1 7.86432 0.794280 0.751840 2.6116 72.17 -0.2478 0.0287 0.2766 1476.0795 0.140366 -363.777284 -363.768553 -363.767609 -363.811565 30.611 -1597.484174 -1607.114555 -1616.598098 -1485.245405 15114 gdb_15115 C#CCOCC1CO1 8.53982 0.776960 0.742080 2.5979 68.54 -0.2601 0.0287 0.2888 1476.3076 0.127428 -383.658530 -383.649860 -383.648916 -383.692811 29.939 -1535.235909 -1544.016015 -1552.906562 -1429.734703 15115 gdb_15116 C1CC1CCCC#N 7.94061 0.700490 0.673000 4.1809 76.64 -0.2862 0.0377 0.3239 1637.4464 0.165468 -327.936514 -327.927732 -327.926788 -327.970875 31.267 -1833.735665 -1845.111776 -1855.781311 -1708.432158 15116 gdb_15117 N#CCCCC1CO1 8.16835 0.717220 0.687630 5.0337 69.63 -0.2764 0.0337 0.3101 1563.9889 0.141521 -363.858509 -363.849971 -363.849026 -363.892779 29.510 -1648.453593 -1658.205083 -1667.687999 -1536.207920 15117 gdb_15118 C1CN1CCCC#N 8.44390 0.726360 0.697650 4.5731 73.71 -0.2453 0.0367 0.2820 1566.5393 0.153783 -343.969463 -343.960890 -343.959945 -344.003556 30.156 -1705.807288 -1716.425368 -1726.501280 -1586.712982 15118 gdb_15119 C1CC1OCCC#N 8.70765 0.763610 0.735340 3.7772 70.01 -0.2636 0.0323 0.2959 1494.4380 0.141217 -363.852506 -363.843974 -363.843030 -363.886730 29.770 -1644.686656 -1654.441911 -1663.925455 -1532.412119 15119 gdb_15120 C1CC1CNCC#N 6.94163 0.803900 0.778890 4.5321 73.21 -0.2431 0.0247 0.2677 1449.8915 0.154261 -343.968060 -343.959452 -343.958508 -344.002317 30.516 -1704.926893 -1715.523010 -1725.599549 -1585.935499 15120 gdb_15121 N#CCNCC1CN1 8.11858 0.751490 0.717470 4.7161 70.31 -0.2539 0.0179 0.2717 1514.2796 0.142982 -360.008238 -359.999790 -359.998846 -360.042259 29.456 -1581.534778 -1591.342116 -1600.825660 -1468.772666 15121 gdb_15122 N#CCNCC1CO1 8.00010 0.770400 0.731450 5.0967 66.67 -0.2536 0.0193 0.2729 1471.1204 0.130263 -379.891292 -379.882930 -379.881986 -379.925345 28.665 -1520.421049 -1529.393800 -1538.284348 -1414.416581 15122 gdb_15123 C1CC1COCC#N 7.79019 0.784390 0.744000 4.6113 70.55 -0.2802 0.0114 0.2916 1482.5452 0.141196 -363.844574 -363.836007 -363.835062 -363.878958 29.616 -1639.709255 -1649.442547 -1658.925463 -1527.535119 15123 gdb_15124 N#CCOCC1CN1 7.95883 0.793080 0.751530 5.2922 67.22 -0.2579 0.0054 0.2633 1445.9966 0.130075 -379.882733 -379.874365 -379.873421 -379.916856 28.569 -1515.050199 -1524.019186 -1532.909733 -1409.089657 15124 gdb_15125 N#CCOCC1CO1 8.62395 0.777120 0.743230 5.4427 63.52 -0.2806 0.0053 0.2859 1443.7759 0.117148 -399.763938 -399.755626 -399.754682 -399.798102 27.886 -1452.776206 -1460.891780 -1469.189332 -1353.578956 15125 gdb_15126 C1CC1CC#CC=O 8.63887 0.703580 0.674970 4.0336 76.72 -0.2626 -0.0571 0.2054 1609.6568 0.128815 -346.568804 -346.560147 -346.559203 -346.604071 29.378 -1615.607889 -1624.396780 -1633.287328 -1510.981431 15126 gdb_15127 O=CC#CCC1CN1 8.80451 0.712830 0.683900 3.5487 73.17 -0.2589 -0.0621 0.1968 1568.3331 0.117629 -362.607415 -362.598932 -362.597988 -362.642529 28.371 -1491.232468 -1499.241365 -1507.538917 -1392.887375 15127 gdb_15128 O=CC#CCC1CO1 9.42512 0.710090 0.680600 4.3063 69.68 -0.2663 -0.0615 0.2048 1553.7685 0.104774 -382.489301 -382.480897 -382.479953 -382.524333 27.656 -1429.385808 -1436.555726 -1444.260282 -1337.726824 15128 gdb_15129 C1CN1CC#CC=O 9.43174 0.725610 0.695390 3.9549 73.82 -0.2533 -0.0605 0.1928 1546.7642 0.116979 -362.598663 -362.590239 -362.589295 -362.633153 28.309 -1485.740509 -1493.786430 -1502.083981 -1387.003850 15129 gdb_15130 C1CC1C#CCC=O 8.50100 0.691610 0.669430 3.0323 76.90 -0.2380 -0.0260 0.2119 1634.8364 0.128393 -346.572574 -346.563841 -346.562897 -346.608772 29.679 -1617.973598 -1626.714799 -1635.605346 -1513.931351 15130 gdb_15131 O=CCC#CC1CN1 6.52373 0.740220 0.705150 1.3399 72.98 -0.2405 -0.0333 0.2072 1541.3085 0.117262 -362.610872 -362.602311 -362.601367 -362.646533 28.665 -1493.401767 -1501.361718 -1509.659270 -1395.399921 15131 gdb_15132 O=CCC#CC1CO1 10.03805 0.672220 0.658830 2.0856 69.35 -0.2548 -0.0344 0.2204 1610.8646 0.104301 -382.489311 -382.480841 -382.479897 -382.524784 27.930 -1429.392083 -1436.520586 -1444.225141 -1338.009830 15132 gdb_15133 C1CC1N=CNC=O 5.97228 0.924210 0.842990 1.8316 73.09 -0.2408 -0.0225 0.2183 1330.2545 0.130523 -379.932151 -379.924122 -379.923178 -379.965451 28.563 -1546.060439 -1555.242151 -1564.132698 -1439.583457 15133 gdb_15134 C1CC1N=COC=O 7.92975 0.876300 0.833510 3.9376 66.49 -0.2568 -0.0296 0.2272 1327.6367 0.117263 -399.799070 -399.790987 -399.790043 -399.832661 27.831 -1474.821853 -1483.081126 -1491.378677 -1375.265040 15134 gdb_15135 N=COCCC1CO1 9.70878 0.710660 0.691890 2.5209 68.08 -0.2622 0.0221 0.2843 1579.4540 0.140877 -400.967637 -400.958859 -400.957915 -401.002888 29.468 -1580.256542 -1589.856802 -1599.340346 -1468.370432 15135 gdb_15136 C1CC1CCCC=O 8.38463 0.654640 0.637960 2.8077 76.99 -0.2473 -0.0187 0.2286 1736.9624 0.175530 -349.005089 -348.995915 -348.994971 -349.040359 32.173 -1888.695413 -1900.714093 -1911.976625 -1757.328914 15136 gdb_15137 O=CCCCC1CO1 8.76623 0.667830 0.650140 2.9657 69.95 -0.2500 -0.0214 0.2286 1662.0002 0.151609 -384.927639 -384.918715 -384.917771 -384.962793 30.415 -1703.761609 -1714.159433 -1724.235972 -1585.437257 15137 gdb_15138 C1CN1CCCC=O 8.05268 0.688540 0.668160 2.6670 74.03 -0.2395 -0.0202 0.2193 1651.0143 0.163808 -365.038675 -365.029694 -365.028749 -365.073731 31.093 -1761.166759 -1772.417368 -1783.086276 -1636.043347 15138 gdb_15139 C1CC1OCCC=O 8.31793 0.718740 0.701510 2.7598 70.38 -0.2532 -0.0258 0.2275 1582.9228 0.151226 -384.920701 -384.911775 -384.910831 -384.955857 30.696 -1699.407951 -1709.804520 -1719.881060 -1581.084854 15139 gdb_15140 C1CC1COCC=O 8.97281 0.713610 0.688550 2.9746 69.99 -0.2555 -0.0264 0.2291 1599.7496 0.151124 -384.919580 -384.910550 -384.909606 -384.954888 30.682 -1698.704514 -1709.035822 -1719.112361 -1580.476798 15140 gdb_15141 O=CCOCC1CN1 9.21150 0.720880 0.695670 3.0799 66.61 -0.2539 -0.0305 0.2233 1560.5219 0.139952 -400.958374 -400.949519 -400.948574 -400.993527 29.663 -1574.443926 -1583.995868 -1593.478784 -1462.496321 15141 gdb_15142 O=CCOCC1CO1 9.88792 0.710610 0.688670 3.5628 63.00 -0.2592 -0.0300 0.2292 1555.6512 0.127070 -420.839606 -420.830824 -420.829879 -420.874752 28.964 -1512.186876 -1520.896073 -1529.785993 -1406.972442 15142 gdb_15143 C1CC1CCNC=O 6.58764 0.777970 0.755890 3.6172 73.60 -0.2487 0.0343 0.2830 1515.1781 0.165667 -365.077445 -365.068595 -365.067651 -365.112451 31.268 -1785.495283 -1796.828096 -1807.497631 -1660.340496 15143 gdb_15144 O=CNCCC1CO1 6.37873 0.852690 0.805100 2.5690 65.98 -0.2524 0.0282 0.2806 1382.0761 0.141661 -401.000240 -400.991601 -400.990657 -401.035012 29.611 -1600.715218 -1610.402702 -1619.886246 -1488.528532 15144 gdb_15145 C1CN1CCNC=O 6.39776 0.848510 0.805110 4.5138 70.43 -0.2390 0.0316 0.2706 1410.8667 0.153821 -381.110092 -381.101390 -381.100446 -381.145362 30.232 -1657.377398 -1667.913902 -1677.990441 -1538.765647 15145 gdb_15146 C1CC1CCOC=O 7.02080 0.738740 0.727920 4.2572 69.89 -0.2764 0.0100 0.2864 1545.2810 0.152874 -384.949203 -384.940535 -384.939591 -384.983993 30.093 -1717.293213 -1727.851679 -1737.928219 -1598.740447 15146 gdb_15147 O=COCCC1CO1 7.36393 0.754650 0.741980 3.9076 62.95 -0.2784 0.0070 0.2855 1474.9179 0.128833 -420.871272 -420.862829 -420.861885 -420.906044 28.366 -1532.057576 -1540.979499 -1549.870046 -1426.608454 15147 gdb_15148 C1CN1CCOC=O 3.85627 1.167820 1.006980 5.2009 66.60 -0.2509 0.0181 0.2690 1171.3142 0.141283 -400.982950 -400.974679 -400.973735 -401.016784 28.900 -1589.865588 -1599.783995 -1609.267538 -1477.090298 15148 gdb_15149 CC#CC#CC1CC1 12.58950 0.619470 0.617320 0.3397 96.22 -0.2162 -0.0013 0.2149 1828.4545 0.129238 -309.418301 -309.409421 -309.408476 -309.453456 30.542 -1657.841755 -1666.491339 -1675.381259 -1553.401040 15149 gdb_15150 CC#CC#CC1CN1 13.23768 0.620070 0.619070 1.9956 92.65 -0.2225 -0.0137 0.2087 1794.0870 0.118017 -325.456672 -325.447921 -325.446977 -325.491878 29.587 -1533.315731 -1541.157084 -1549.454635 -1435.284393 15150 gdb_15151 CC#CC#CC1CO1 14.45531 0.613210 0.611850 2.1892 87.98 -0.2334 -0.0213 0.2122 1789.2194 0.104981 -345.334662 -345.325963 -345.325019 -345.371242 28.858 -1469.024297 -1476.009727 -1483.714283 -1378.592720 15151 gdb_15152 CC#CCCC1CC1 8.26454 0.654500 0.640970 0.1223 84.70 -0.2387 0.0657 0.3044 1802.0895 0.175627 -311.838557 -311.828883 -311.827938 -311.875251 33.517 -1920.870937 -1932.576490 -1943.838394 -1790.654035 15152 gdb_15153 CC#CCCC1CO1 9.12210 0.659600 0.647210 1.7941 77.58 -0.2428 0.0623 0.3051 1738.8758 0.151689 -347.761059 -347.751637 -347.750693 -347.797319 31.762 -1735.907012 -1745.992964 -1756.069504 -1618.532709 15153 gdb_15154 CC#CCCN1CC1 8.58904 0.680500 0.665610 1.1549 81.63 -0.2337 0.0636 0.2973 1723.3493 0.163923 -327.872427 -327.862958 -327.862013 -327.909030 32.413 -1793.520496 -1804.465508 -1815.134416 -1669.623864 15154 gdb_15155 CC#CCOC1CC1 8.45067 0.712830 0.697540 0.8754 78.36 -0.2410 0.0430 0.2839 1658.3229 0.151233 -347.750002 -347.740620 -347.739676 -347.785962 32.030 -1728.968645 -1739.079698 -1749.156237 -1611.406089 15155 gdb_15156 CN=COCC1CC1 10.08154 0.713430 0.690820 2.8367 77.87 -0.2444 0.0284 0.2728 1663.9541 0.163948 -365.041557 -365.032384 -365.031440 -365.076915 31.739 -1762.975240 -1774.105367 -1784.774903 -1638.041336 15156 gdb_15157 CN=COCC1CN1 10.70458 0.716810 0.693840 3.8528 74.60 -0.2506 0.0235 0.2741 1630.3250 0.152709 -381.080044 -381.071050 -381.070106 -381.115258 30.728 -1638.522008 -1648.875279 -1658.951818 -1519.875116 15157 gdb_15158 CN=COCC1CO1 4.82275 1.003630 0.873620 3.3779 69.33 -0.2459 0.0277 0.2735 1318.8750 0.140240 -400.962754 -400.954031 -400.953087 -400.997132 29.928 -1577.192416 -1586.827189 -1596.310732 -1464.758491 15158 gdb_15159 CCC#CCC1CC1 6.06327 0.720860 0.689700 0.1239 84.59 -0.2394 0.0596 0.2990 1714.6909 0.176044 -311.836839 -311.827391 -311.826446 -311.873224 33.321 -1919.792877 -1931.640247 -1942.902151 -1789.382074 15159 gdb_15160 CCC#CCC1CN1 7.34008 0.702860 0.677350 1.5488 81.28 -0.2415 0.0532 0.2947 1712.4732 0.164901 -327.876502 -327.867214 -327.866270 -327.913144 32.284 -1796.077595 -1807.136186 -1817.805722 -1672.205436 15160 gdb_15161 CCC#CCC1CO1 6.96386 0.707420 0.688350 1.5940 77.84 -0.2435 0.0530 0.2966 1681.9326 0.152044 -347.758462 -347.749265 -347.748321 -347.794470 31.583 -1734.277371 -1744.504513 -1754.581052 -1616.744936 15161 gdb_15162 CCC#CCN1CC1 4.61711 0.903300 0.855720 1.6842 80.32 -0.2325 0.0466 0.2791 1429.9155 0.164564 -327.868963 -327.859808 -327.858864 -327.904149 32.197 -1791.346805 -1802.488855 -1813.158390 -1666.560993 15162 gdb_15163 C1CC1CC#CCO 7.95087 0.677910 0.651620 1.4309 77.68 -0.2406 0.0342 0.2749 1714.3492 0.152329 -347.751345 -347.742038 -347.741094 -347.788621 32.075 -1729.811390 -1739.969505 -1750.046045 -1613.074635 15163 gdb_15164 OCC#CCC1CN1 7.70238 0.692010 0.666810 2.8240 73.77 -0.2476 0.0308 0.2784 1658.6441 0.141489 -363.793819 -363.784811 -363.783867 -363.829493 30.944 -1607.860036 -1617.316596 -1626.800140 -1496.495386 15164 gdb_15165 OCC#CCC1CO1 8.04034 0.687840 0.664350 2.6155 70.34 -0.2522 0.0317 0.2839 1644.8902 0.128630 -383.675908 -383.666977 -383.666033 -383.711545 30.233 -1546.140760 -1554.757086 -1563.647634 -1441.490457 15165 gdb_15166 C1CN1CC#CCO 4.53976 0.919870 0.857150 0.9441 72.93 -0.2381 0.0293 0.2674 1360.4361 0.141072 -363.786488 -363.777577 -363.776632 -363.821636 30.869 -1603.259767 -1612.777196 -1622.260112 -1491.565048 15166 gdb_15167 CCN=COC1CC1 5.99684 0.869510 0.800250 2.7610 76.37 -0.2433 0.0281 0.2714 1470.7972 0.163813 -365.040101 -365.031135 -365.030191 -365.074701 31.952 -1762.061587 -1773.321609 -1783.991144 -1636.652031 15167 gdb_15168 COC=NCC1CC1 4.80940 0.950460 0.834200 2.9426 75.48 -0.2421 0.0282 0.2703 1397.2934 0.164140 -365.036685 -365.027500 -365.026556 -365.071633 31.827 -1759.918016 -1771.040614 -1781.710149 -1634.726833 15168 gdb_15169 COC=NCC1CN1 4.78681 0.988780 0.858480 1.4827 71.98 -0.2470 0.0214 0.2685 1342.8164 0.153129 -381.077100 -381.068102 -381.067157 -381.111845 30.767 -1636.674621 -1647.025382 -1657.101294 -1517.733428 15169 gdb_15170 COC=NCC1CO1 4.76390 1.012630 0.868230 2.1187 68.55 -0.2451 0.0219 0.2670 1311.8343 0.140135 -400.958943 -400.949941 -400.948997 -400.994000 30.132 -1574.800979 -1584.260677 -1593.744221 -1462.793132 15170 gdb_15171 CCCC#CC1CC1 8.23759 0.644810 0.626710 0.1907 86.99 -0.2255 0.0573 0.2828 1858.4337 0.176087 -311.839511 -311.830025 -311.829080 -311.877487 33.347 -1921.469581 -1933.293106 -1944.555010 -1792.057145 15171 gdb_15172 CCCC#CC1CN1 9.60347 0.628910 0.619010 1.9981 83.53 -0.2277 0.0394 0.2671 1850.3227 0.165022 -327.878489 -327.869180 -327.868236 -327.914547 32.310 -1797.324455 -1808.369869 -1819.039404 -1673.085831 15172 gdb_15173 CCCC#CC1CO1 7.67702 0.658870 0.636410 2.1481 79.18 -0.2455 0.0295 0.2750 1781.3757 0.151988 -347.757501 -347.748272 -347.747328 -347.793889 31.596 -1733.674335 -1743.881396 -1753.957936 -1616.380353 15173 gdb_15174 COCC#CC1CC1 8.43004 0.672830 0.652970 0.9099 80.76 -0.2383 0.0371 0.2754 1752.3600 0.152118 -347.746970 -347.737767 -347.736823 -347.782598 31.544 -1727.066038 -1737.289414 -1747.365954 -1609.295149 15174 gdb_15175 COCC#CC1CN1 8.27325 0.680960 0.660250 1.7988 77.00 -0.2371 0.0236 0.2607 1705.9671 0.140989 -363.785600 -363.776548 -363.775603 -363.821133 30.533 -1602.702539 -1612.131489 -1621.614405 -1491.249411 15175 gdb_15176 COCC#CC1CO1 8.55301 0.675220 0.653960 1.8244 72.89 -0.2553 0.0146 0.2699 1697.1419 0.127981 -383.664021 -383.655046 -383.654102 -383.699606 29.814 -1538.681561 -1547.270277 -1556.160824 -1433.998627 15176 gdb_15177 C1CC1C#CCCO 8.20440 0.649160 0.628950 1.5421 79.09 -0.2299 0.0553 0.2852 1770.4159 0.152657 -347.759925 -347.750664 -347.749720 -347.796036 32.080 -1735.195417 -1745.382398 -1755.458938 -1617.727615 15177 gdb_15178 OCCC#CC1CN1 8.53224 0.648000 0.629220 2.4943 75.52 -0.2316 0.0366 0.2682 1738.5231 0.141553 -363.798803 -363.789710 -363.788766 -363.834496 31.055 -1610.987540 -1620.390763 -1629.874306 -1499.634813 15178 gdb_15179 OCCC#CC1CO1 9.05185 0.642210 0.624000 0.8650 71.76 -0.2498 0.0248 0.2747 1731.7192 0.128546 -383.677681 -383.668643 -383.667699 -383.714420 30.329 -1547.253334 -1555.802516 -1564.693064 -1443.294545 15179 gdb_15180 CCOC=NC1CC1 10.61176 0.684310 0.683220 2.7734 80.42 -0.2261 0.0252 0.2512 1712.8795 0.163732 -365.047521 -365.038385 -365.037441 -365.082487 31.982 -1766.717704 -1777.871049 -1788.540585 -1641.537816 15180 gdb_15181 CCCCCC1CC1 7.98083 0.612180 0.598480 0.1216 86.68 -0.2695 0.0922 0.3617 1969.2406 0.222891 -314.270798 -314.260836 -314.259892 -314.306514 35.974 -2191.420815 -2206.499857 -2220.134372 -2033.848285 15181 gdb_15182 CCCCCC1CO1 8.34557 0.622340 0.608410 1.6737 79.75 -0.2618 0.0915 0.3532 1893.2141 0.198936 -350.193815 -350.184084 -350.183140 -350.229520 34.226 -2006.780057 -2020.226320 -2032.674843 -1862.315563 15182 gdb_15183 CCCCCN1CC1 8.37249 0.634800 0.619980 1.0044 83.73 -0.2292 0.0900 0.3192 1887.9855 0.211189 -330.304547 -330.294783 -330.293839 -330.340021 34.879 -2063.994445 -2078.308553 -2091.350073 -1912.647432 15183 gdb_15184 CCCCOC1CC1 8.30187 0.668210 0.653810 0.9898 80.16 -0.2417 0.0913 0.3330 1805.2190 0.198654 -350.187981 -350.178249 -350.177305 -350.223666 34.496 -2003.119170 -2016.564805 -2029.013328 -1858.642125 15184 gdb_15185 CCCOCC1CC1 8.31020 0.679350 0.659050 0.7696 80.38 -0.2475 0.0922 0.3396 1789.6618 0.199038 -350.188449 -350.178749 -350.177805 -350.223968 34.257 -2003.412844 -2016.878559 -2029.327083 -1858.831633 15185 gdb_15186 CCCOCC1CN1 8.51703 0.686020 0.665890 2.4227 76.96 -0.2438 0.0791 0.3229 1748.0204 0.187836 -366.227885 -366.218344 -366.217400 -366.263326 33.250 -1879.555117 -1892.231427 -1904.086954 -1741.302334 15186 gdb_15187 CCCOCC1CO1 9.06463 0.675440 0.658690 2.3215 73.41 -0.2554 0.0858 0.3411 1745.5864 0.174995 -386.109162 -386.099712 -386.098768 -386.144522 32.537 -1817.326305 -1829.171165 -1840.433696 -1685.760258 15187 gdb_15188 CCOCCC1CC1 8.34941 0.664280 0.648450 0.9240 80.26 -0.2479 0.0928 0.3407 1808.3592 0.199000 -350.189058 -350.179346 -350.178402 -350.224631 34.293 -2003.794997 -2017.253182 -2029.701706 -1859.247671 15188 gdb_15189 CCOCCC1CO1 8.87107 0.673420 0.657810 1.1952 73.33 -0.2520 0.0920 0.3440 1738.5981 0.175136 -386.111552 -386.102116 -386.101171 -386.146889 32.517 -1818.826051 -1830.679696 -1841.941600 -1687.245572 15189 gdb_15190 CCOCCN1CC1 7.06508 0.735900 0.727930 0.9507 76.73 -0.2329 0.0910 0.3240 1637.0349 0.187451 -366.219633 -366.210173 -366.209229 -366.255197 33.187 -1874.376913 -1887.104051 -1898.959578 -1736.201314 15190 gdb_15191 COCCCC1CC1 8.56212 0.637300 0.621980 0.9473 80.12 -0.2497 0.0912 0.3409 1854.6887 0.199160 -350.183580 -350.173870 -350.172926 -350.219086 34.176 -2000.357502 -2013.816943 -2026.265467 -1855.768134 15191 gdb_15192 COCCCC1CO1 8.99711 0.647550 0.632440 2.4686 73.18 -0.2526 0.0894 0.3420 1781.0536 0.175173 -386.106283 -386.096807 -386.095863 -386.141724 32.438 -1815.519706 -1827.348251 -1838.610783 -1684.004488 15192 gdb_15193 COCCCN1CC1 8.98842 0.662220 0.645350 1.8018 77.17 -0.2318 0.0878 0.3196 1774.2584 0.187388 -366.216842 -366.207307 -366.206363 -366.252202 33.102 -1872.625535 -1885.305610 -1897.161137 -1734.321924 15193 gdb_15194 COCCOC1CC1 5.09908 0.872660 0.824570 1.1799 73.36 -0.2416 0.0907 0.3323 1468.9993 0.174949 -386.099161 -386.089824 -386.088879 -386.134568 32.577 -1811.050587 -1822.966356 -1834.228260 -1679.514033 15194 gdb_15195 C1CC1CCCCO 8.33458 0.609000 0.595120 1.3879 79.36 -0.2614 0.0813 0.3427 1894.2343 0.199491 -350.190824 -350.181076 -350.180131 -350.226369 34.700 -2004.903178 -2018.338773 -2030.786669 -1860.338282 15195 gdb_15196 OCCCCC1CO1 8.72984 0.619500 0.605160 1.2033 72.41 -0.2632 0.0791 0.3423 1817.7052 0.175542 -386.113789 -386.104274 -386.103330 -386.149287 32.951 -1820.229789 -1832.033861 -1843.296392 -1688.750338 15196 gdb_15197 C1CN1CCCCO 8.76912 0.631310 0.616500 1.0683 76.43 -0.2307 0.0803 0.3110 1814.2462 0.187789 -366.224596 -366.215047 -366.214103 -366.259891 33.605 -1877.491240 -1890.162530 -1902.018057 -1739.146841 15197 gdb_15198 C1CC1OCCCO 8.67388 0.665000 0.650600 2.3213 72.86 -0.2436 0.0777 0.3213 1732.9561 0.175206 -386.107078 -386.097547 -386.096602 -386.142608 33.227 -1816.018576 -1827.812608 -1839.074512 -1684.559206 15198 gdb_15199 C1CC1COCCO 5.81837 0.801990 0.772470 2.2285 72.84 -0.2593 0.0833 0.3426 1522.9648 0.176219 -386.111539 -386.102387 -386.101443 -386.146670 32.490 -1818.817894 -1830.849751 -1842.112283 -1687.108147 15199 gdb_15200 OCCOCC1CN1 3.43424 1.314800 1.075810 2.6085 67.92 -0.2431 0.0575 0.3006 1133.9031 0.165613 -402.149355 -402.140565 -402.139621 -402.183510 31.382 -1693.943603 -1705.313438 -1715.982974 -1567.998781 15200 gdb_15201 OCCOCC1CO1 5.40574 0.865970 0.784670 3.6068 65.83 -0.2615 0.0739 0.3354 1437.1206 0.152158 -422.032050 -422.023156 -422.022212 -422.067001 30.766 -1632.604598 -1643.020620 -1653.097159 -1513.896838 15201 gdb_15202 CC1C(C#C)C1C#C 2.43105 1.924670 1.472860 0.8815 77.00 -0.2387 0.0299 0.2686 936.3468 0.127570 -309.391649 -309.383012 -309.382068 -309.424451 32.060 -1641.117385 -1649.919454 -1658.810001 -1535.200141 15202 gdb_15203 CC1C(C#C)C1C#N 2.45371 1.953590 1.495790 4.0344 71.69 -0.2625 0.0110 0.2735 908.2132 0.117402 -325.498804 -325.490575 -325.489630 -325.531382 29.840 -1559.753941 -1567.922853 -1576.219777 -1460.073508 15203 gdb_15204 CC1C(C#N)C1C#N 2.50490 1.943200 1.504440 6.1156 66.54 -0.3063 -0.0095 0.2968 886.2328 0.107037 -341.602896 -341.595012 -341.594068 -341.635320 27.797 -1476.468436 -1483.964659 -1491.669214 -1383.068742 15204 gdb_15205 CN1C(C#C)C1C#C 2.58232 1.957870 1.508660 0.8417 73.83 -0.2281 0.0147 0.2428 899.0283 0.115625 -325.420538 -325.412057 -325.411113 -325.453171 31.129 -1510.641321 -1518.652101 -1526.949653 -1410.995402 15205 gdb_15206 CN1C(C#C)C1C#N 2.59679 1.996290 1.534410 2.8107 68.57 -0.2525 -0.0052 0.2472 870.6930 0.105401 -341.525871 -341.517786 -341.516842 -341.558265 28.975 -1428.134555 -1435.504649 -1443.209204 -1334.716036 15206 gdb_15207 CN1C(C#N)C1C#N 2.64181 1.996460 1.547510 4.4648 63.48 -0.2802 -0.0266 0.2537 847.9213 0.094967 -357.627970 -357.620208 -357.619264 -357.660226 27.007 -1343.598425 -1350.282024 -1357.393583 -1256.470683 15207 gdb_15208 NC1C(C#C)C1C#N 2.52606 1.982730 1.530000 3.0774 68.33 -0.2467 0.0074 0.2541 874.6062 0.106481 -341.542373 -341.534294 -341.533350 -341.574756 29.415 -1438.489709 -1445.863567 -1453.568123 -1345.064286 15208 gdb_15209 NC1C(C#N)C1C#N 2.56021 1.984750 1.539180 5.5536 63.26 -0.2655 -0.0123 0.2532 853.3305 0.095993 -357.645459 -357.637664 -357.636719 -357.677794 27.477 -1354.572930 -1361.235821 -1368.346753 -1267.494761 15209 gdb_15210 OC1C(C#C)C1C#C 2.51467 2.005230 1.536120 1.0131 69.75 -0.2414 0.0225 0.2639 875.6276 0.103602 -345.313538 -345.305019 -345.304075 -345.346692 30.895 -1455.768797 -1462.867179 -1470.571734 -1363.187374 15210 gdb_15211 OC1C(C#C)C1C#N 2.55610 2.026180 1.558830 3.9980 64.60 -0.2693 0.0027 0.2720 848.5048 0.093640 -361.419770 -361.411857 -361.410913 -361.452061 28.511 -1373.826161 -1380.415634 -1387.527193 -1287.080572 15211 gdb_15212 OC1C(C#N)C1C#N 2.56328 2.039670 1.564100 5.4209 59.52 -0.2934 -0.0175 0.2759 828.9390 0.083031 -377.521828 -377.514091 -377.513147 -377.554365 26.679 -1289.264304 -1295.075037 -1301.593601 -1209.050456 15212 gdb_15213 CC1C(C#C)N1C=O 2.34013 2.177630 1.449640 3.6331 68.96 -0.2534 -0.0004 0.2530 904.2246 0.116390 -362.620455 -362.612147 -362.611203 -362.653173 29.647 -1499.415185 -1507.533897 -1515.831448 -1399.566581 15213 gdb_15214 CC1C(C#N)N1C=O 2.37704 2.217360 1.479910 5.5275 63.73 -0.2725 -0.0189 0.2536 873.6771 0.105996 -378.724447 -378.716488 -378.715544 -378.756997 27.630 -1416.066930 -1423.515462 -1431.220017 -1322.490278 15214 gdb_15215 CC1C(C=O)C1C#C 2.61032 1.652500 1.290740 3.0678 72.43 -0.2442 -0.0244 0.2198 997.4276 0.127962 -346.569970 -346.561478 -346.560534 -346.602956 30.795 -1616.339565 -1625.231995 -1634.122542 -1510.281759 15215 gdb_15216 CC1C(C=O)C1C#N 2.66221 1.659110 1.306640 4.2863 67.03 -0.2636 -0.0412 0.2224 969.6367 0.117621 -362.676022 -362.667874 -362.666930 -362.708877 28.714 -1534.283978 -1542.503091 -1550.800642 -1434.521342 15216 gdb_15217 CN1C(C=O)C1C#C 2.57810 2.069160 1.665560 1.3708 69.66 -0.2360 -0.0421 0.1939 852.2126 0.115890 -362.597124 -362.588750 -362.587806 -362.629787 29.841 -1484.774773 -1492.852069 -1501.149620 -1384.891655 15217 gdb_15218 CN1C(C=O)C1C#N 2.60276 2.103610 1.689260 4.3356 64.10 -0.2574 -0.0613 0.1961 826.1925 0.105525 -378.701082 -378.693055 -378.692111 -378.733567 27.832 -1401.405182 -1408.811043 -1416.515599 -1307.787742 15218 gdb_15219 OC1C(C=O)C1C#C 2.83636 1.650790 1.335100 3.5658 65.31 -0.2466 -0.0266 0.2199 939.3305 0.103945 -382.492457 -382.484110 -382.483166 -382.525493 29.598 -1431.366227 -1438.571913 -1446.276468 -1338.454734 15219 gdb_15220 OC1C(C=O)C1C#N 2.83023 1.675020 1.341690 4.6991 60.06 -0.2637 -0.0413 0.2225 917.2275 0.093818 -398.597017 -398.589123 -398.588179 -398.629744 27.454 -1348.374396 -1354.975164 -1362.086723 -1261.646378 15220 gdb_15221 CC1C(C=O)C1C=O 2.60251 1.501290 1.135390 3.4600 68.18 -0.2543 -0.0420 0.2123 1065.3428 0.128125 -383.745281 -383.736842 -383.735898 -383.778660 29.680 -1589.672942 -1598.598003 -1607.488550 -1483.605724 15221 gdb_15222 CC1C(C=O)N1C=O 2.39231 1.947760 1.306000 4.8315 64.52 -0.2568 -0.0429 0.2138 951.2484 0.116607 -399.798757 -399.790532 -399.789588 -399.831827 28.535 -1474.625442 -1482.795609 -1491.093161 -1374.741697 15222 gdb_15223 CN1C(C=O)C1C=O 2.70672 2.039360 1.721290 3.3232 63.67 -0.2413 -0.0591 0.1822 829.4798 0.115851 -399.770732 -399.762460 -399.761516 -399.803538 28.656 -1457.039502 -1465.180177 -1473.477728 -1356.990095 15223 gdb_15224 OC1C(C=O)C1C=O 2.73721 1.529740 1.173530 3.9121 61.02 -0.2531 -0.0435 0.2096 1005.1124 0.104527 -419.667744 -419.659640 -419.658696 -419.700850 28.295 -1404.684544 -1412.042087 -1419.746643 -1311.560953 15224 gdb_15225 CC1C(CO)C1C#C 2.28114 1.942280 1.338940 1.7529 73.98 -0.2481 0.0399 0.2880 993.9873 0.152035 -347.755797 -347.746815 -347.745871 -347.789250 33.062 -1732.605060 -1742.967116 -1753.043655 -1613.469339 15225 gdb_15226 CC1C(CO)C1C#N 2.32953 1.921440 1.343120 3.8377 68.60 -0.2736 0.0222 0.2958 974.1445 0.141713 -363.863541 -363.854866 -363.853921 -363.897008 31.020 -1651.611218 -1661.276739 -1670.759655 -1538.861656 15226 gdb_15227 CCC1C(C#C)N1C 2.37854 1.823730 1.300980 1.1554 78.06 -0.2210 0.0354 0.2564 1039.7119 0.163148 -327.864378 -327.855119 -327.854175 -327.898164 33.753 -1788.469676 -1799.546465 -1810.216000 -1662.805351 15227 gdb_15228 CCC1C(C#N)N1C 2.42904 1.829830 1.317620 3.0783 72.73 -0.2458 0.0145 0.2603 1012.4336 0.152975 -343.971363 -343.962502 -343.961558 -344.004894 31.614 -1706.999555 -1717.436912 -1727.513452 -1587.552589 15228 gdb_15229 CCC1C(C)C1C#C 2.26291 1.816640 1.280110 0.8017 81.32 -0.2373 0.0502 0.2875 1071.4350 0.175032 -311.833893 -311.824488 -311.823544 -311.867752 34.666 -1917.944235 -1929.818588 -1941.081120 -1785.948345 15229 gdb_15230 CCC1C(C)C1C#N 2.31422 1.825540 1.298460 4.0922 75.91 -0.2794 0.0318 0.3112 1042.3511 0.164941 -327.942772 -327.933773 -327.932829 -327.976421 32.444 -1837.662617 -1848.902558 -1859.572093 -1711.912323 15230 gdb_15231 CCC1C(O)C1C#C 3.06200 1.472920 1.312110 1.0579 74.48 -0.2470 0.0379 0.2849 1036.3497 0.151346 -347.757742 -347.748620 -347.747676 -347.791473 33.313 -1733.825565 -1744.099770 -1754.176309 -1614.864291 15231 gdb_15232 CCC1C(O)C1C#N 3.06179 1.490560 1.309230 3.8099 69.36 -0.2727 0.0260 0.2987 1014.8742 0.141225 -363.865266 -363.856546 -363.855601 -363.898767 31.160 -1652.693671 -1662.330954 -1671.813870 -1539.965444 15232 gdb_15233 CCN1C(C)C1C#C 2.30414 1.921650 1.331830 1.0703 78.36 -0.2212 0.0356 0.2568 1025.6134 0.163033 -327.867591 -327.858379 -327.857435 -327.901224 33.817 -1790.485862 -1801.592144 -1812.261680 -1664.725529 15233 gdb_15234 CCN1C(C)C1C#N 2.92127 1.557550 1.320680 3.1813 73.17 -0.2459 0.0157 0.2616 1021.7575 0.152778 -343.974090 -343.965240 -343.964295 -344.007501 31.728 -1708.710772 -1719.155032 -1729.230944 -1589.188505 15234 gdb_15235 CN1C(CO)C1C#C 3.04589 1.520870 1.334660 1.1715 71.26 -0.2268 0.0291 0.2559 992.8271 0.139876 -363.783676 -363.774731 -363.773787 -363.817070 32.367 -1601.495212 -1610.991306 -1620.474849 -1488.699842 15235 gdb_15236 CN1C(CO)C1C#N 3.06664 1.542410 1.352130 3.6471 65.94 -0.2510 0.0085 0.2595 963.8029 0.129578 -379.889901 -379.881308 -379.880364 -379.923133 30.288 -1519.548184 -1528.375981 -1537.266528 -1413.028531 15236 gdb_15237 CNC1C(N)C1C#N 2.88451 1.613650 1.390760 3.0138 69.60 -0.2229 0.0245 0.2475 974.8973 0.142464 -360.020276 -360.011432 -360.010488 -360.053643 31.651 -1589.088731 -1598.647576 -1608.131119 -1475.916228 15237 gdb_15238 CNC1C(O)C1C#N 3.09340 1.567480 1.374360 3.8735 66.36 -0.2274 0.0223 0.2497 966.2468 0.129956 -379.899092 -379.890511 -379.889567 -379.932425 30.442 -1525.315619 -1534.150946 -1543.041493 -1418.859345 15238 gdb_15239 COC1C(C)C1C#C 2.28309 2.030990 1.392790 1.0330 74.94 -0.2276 0.0488 0.2765 983.2233 0.151047 -347.747002 -347.737876 -347.736932 -347.780465 32.983 -1727.086118 -1737.357813 -1747.434352 -1607.956672 15239 gdb_15240 COC1C(C)C1C#N 2.32153 2.045500 1.410210 4.0995 69.63 -0.2586 0.0299 0.2885 956.4259 0.140811 -363.855756 -363.846984 -363.846039 -363.889126 30.838 -1646.726061 -1656.330713 -1665.813629 -1533.915630 15240 gdb_15241 COC1C(N)C1C#N 2.36089 2.085890 1.434150 4.5358 66.02 -0.2416 0.0262 0.2677 924.3200 0.129841 -379.896601 -379.887889 -379.886945 -379.929964 30.435 -1523.752494 -1532.505617 -1541.396165 -1417.315045 15241 gdb_15242 COC1C(O)C1C#C 3.04360 1.648790 1.459180 0.8547 67.80 -0.2321 0.0374 0.2695 938.6209 0.127294 -383.666755 -383.657903 -383.656959 -383.700042 31.652 -1540.397171 -1549.063070 -1557.953617 -1434.272221 15242 gdb_15243 COC1C(O)C1C#N 3.06843 1.644270 1.419240 5.1036 62.64 -0.2555 0.0244 0.2799 929.8366 0.117371 -399.773628 -399.765304 -399.764360 -399.806621 29.321 -1458.856769 -1466.964812 -1475.262364 -1358.924705 15243 gdb_15244 NC1C(CO)C1C#N 2.36652 1.933550 1.356600 3.1909 65.28 -0.2464 0.0188 0.2652 946.2287 0.130712 -379.906240 -379.897635 -379.896691 -379.939723 30.697 -1529.801054 -1538.621320 -1547.511868 -1423.438906 15244 gdb_15245 OCC1C(O)C1C#C 3.12904 1.538710 1.422220 2.4743 66.83 -0.2505 0.0299 0.2804 945.8734 0.128839 -383.679761 -383.671307 -383.670363 -383.712523 31.311 -1548.558553 -1557.474200 -1566.364748 -1442.104161 15245 gdb_15246 OCC1C(O)C1C#N 3.14851 1.538920 1.388860 3.7536 61.83 -0.2702 0.0183 0.2885 935.0056 0.118304 -399.786527 -399.778267 -399.777323 -399.819483 29.488 -1466.951007 -1475.099211 -1483.396763 -1366.995726 15246 gdb_15247 CC1C(CO)C1C=O 2.11088 1.785570 1.157290 3.0349 69.55 -0.2487 -0.0272 0.2215 1077.7897 0.152178 -384.930365 -384.921384 -384.920440 -384.964256 32.043 -1705.472198 -1715.834254 -1725.910794 -1586.355302 15247 gdb_15248 CC1C(CO)N1C=O 2.72416 1.683740 1.270650 4.2572 66.38 -0.2432 0.0121 0.2553 999.0252 0.140473 -400.985887 -400.977003 -400.976059 -401.019522 31.025 -1591.708581 -1601.242326 -1610.725869 -1478.808417 15248 gdb_15249 CCC1C(C)C1C=O 2.09282 1.762690 1.150540 3.4543 76.75 -0.2407 -0.0159 0.2248 1128.7810 0.175382 -349.010251 -349.000972 -349.000028 -349.044417 33.411 -1891.934615 -1903.887406 -1915.149938 -1759.875346 15249 gdb_15250 CCC1C(C)N1C=O 2.76456 1.573680 1.217220 3.7416 73.51 -0.2442 0.0112 0.2555 1075.9429 0.163894 -365.066362 -365.057230 -365.056286 -365.100184 32.347 -1778.540601 -1789.696456 -1800.365992 -1652.642843 15250 gdb_15251 CCC1C(C=O)N1C 2.54675 1.775200 1.408180 1.5051 73.70 -0.2290 -0.0342 0.1948 1000.4869 0.163620 -365.042698 -365.033663 -365.032719 -365.076276 32.383 -1763.691228 -1774.907951 -1785.577487 -1637.640358 15251 gdb_15252 CCC1C(O)C1C=O 3.22624 1.301050 1.108360 2.8409 70.15 -0.2408 -0.0183 0.2225 1128.6634 0.151868 -384.934145 -384.925184 -384.924240 -384.968095 32.033 -1707.844182 -1718.218788 -1728.295328 -1588.764309 15252 gdb_15253 CCN1C(C)C1C=O 2.82170 1.611990 1.419600 1.5591 74.25 -0.2289 -0.0335 0.1954 1006.0204 0.163437 -365.045391 -365.036380 -365.035436 -365.078817 32.501 -1765.381110 -1776.612893 -1787.282429 -1639.234858 15253 gdb_15254 CN1C(CO)C1C=O 2.90177 1.593630 1.421560 1.4187 66.49 -0.2375 -0.0428 0.1947 958.5290 0.140184 -400.961307 -400.952481 -400.951537 -400.994683 31.175 -1576.284410 -1585.854550 -1595.338094 -1463.221721 15254 gdb_15255 COC1C(C)C1C=O 2.27213 1.829210 1.236110 3.0234 70.37 -0.2392 -0.0172 0.2220 1042.2863 0.151353 -384.925448 -384.916406 -384.915462 -384.959288 31.753 -1702.386736 -1712.710514 -1722.787054 -1583.237837 15255 gdb_15256 COC1C(O)C1C=O 3.30484 1.438100 1.232590 3.7198 63.17 -0.2411 -0.0186 0.2224 1018.6973 0.127800 -420.843974 -420.835280 -420.834336 -420.877499 30.371 -1514.927835 -1523.692253 -1532.582801 -1408.696209 15256 gdb_15257 OCC1C(O)C1C=O 3.44439 1.311850 1.146270 2.8269 62.70 -0.2478 -0.0259 0.2219 1053.1195 0.128804 -420.855468 -420.846881 -420.845937 -420.889283 30.450 -1522.140424 -1530.971985 -1539.862533 -1416.090775 15257 gdb_15258 CC1C(CO)C1CO 3.34718 1.190420 1.044080 1.9483 70.94 -0.2622 0.0543 0.3164 1189.5189 0.175857 -386.112831 -386.103178 -386.102234 -386.147450 34.578 -1819.628635 -1831.346111 -1842.608642 -1687.597604 15258 gdb_15259 CCC1C(C)C1CC 3.24109 1.180710 1.038330 0.0243 85.68 -0.2563 0.0785 0.3348 1304.9732 0.222433 -314.270427 -314.260264 -314.259320 -314.305469 37.191 -2191.188009 -2206.140921 -2219.775437 -2033.192538 15259 gdb_15260 CCC1C(C)C1CO 2.40533 1.490080 1.104760 1.3260 78.70 -0.2524 0.0749 0.3273 1194.1178 0.198890 -350.190551 -350.180551 -350.179607 -350.225768 35.957 -2004.731868 -2018.009331 -2030.457854 -1859.961149 15260 gdb_15261 CCC1C(C)C1OC 2.53654 1.563680 1.181560 1.0557 79.10 -0.2338 0.0796 0.3135 1156.6882 0.198518 -350.186044 -350.176144 -350.175199 -350.220830 35.482 -2001.903685 -2015.243898 -2027.691795 -1856.862509 15261 gdb_15262 CCC1C(C)N1CC 3.34462 1.232420 1.071690 1.2954 82.72 -0.2101 0.0766 0.2867 1255.6016 0.210331 -330.306016 -330.295938 -330.294994 -330.340999 36.482 -2064.916256 -2079.033326 -2092.074845 -1913.261136 15262 gdb_15263 CCC1C(CC)N1C 3.49330 1.203600 1.077100 1.3493 82.50 -0.2106 0.0774 0.2880 1255.3988 0.210464 -330.302606 -330.292603 -330.291659 -330.337351 36.385 -2062.776450 -2076.940583 -2089.982103 -1910.971983 15263 gdb_15264 CCC1C(CO)N1C 2.79401 1.410510 1.118110 2.6288 75.50 -0.2124 0.0687 0.2811 1164.8664 0.186909 -366.222187 -366.212298 -366.211354 -366.257199 35.151 -1875.979571 -1888.437507 -1900.293035 -1737.457587 15264 gdb_15265 CCC1C(O)C1CC 3.53552 1.188650 1.069970 1.2983 78.79 -0.2441 0.0608 0.3049 1247.2647 0.198828 -350.195377 -350.185477 -350.184533 -350.230396 35.879 -2007.760226 -2021.100440 -2033.548964 -1862.865261 15265 gdb_15266 CCC1C(O)C1CO 3.61678 1.255210 1.161930 2.4916 71.33 -0.2473 0.0578 0.3051 1136.9544 0.176637 -386.119038 -386.109944 -386.109000 -386.152944 33.596 -1823.523584 -1835.591837 -1846.854368 -1691.045139 15266 gdb_15267 CCC1C(O)C1OC 3.59943 1.299260 1.177380 1.8016 71.85 -0.2269 0.0666 0.2935 1136.2697 0.175259 -386.108266 -386.098843 -386.097899 -386.142594 33.886 -1816.764057 -1828.625859 -1839.888391 -1684.550421 15267 gdb_15268 CCN1C(C)C1CO 2.20369 1.840560 1.205200 2.6531 75.82 -0.2132 0.0666 0.2798 1099.8544 0.187093 -366.226287 -366.216625 -366.215681 -366.260472 35.094 -1878.552358 -1891.152739 -1903.008266 -1739.511424 15268 gdb_15269 CN1C(CO)C1CO 3.64402 1.224020 1.103310 1.0841 68.10 -0.2270 0.0636 0.2905 1131.3485 0.163853 -402.143350 -402.133845 -402.132901 -402.177729 33.726 -1690.175411 -1701.096578 -1711.766113 -1564.371152 15269 gdb_15270 COC1C(C)C1CO 2.41236 1.762640 1.261800 2.9247 71.49 -0.2445 0.0711 0.3156 1059.2655 0.175878 -386.108732 -386.099376 -386.098432 -386.142737 33.686 -1817.056476 -1828.960322 -1840.222853 -1684.640154 15270 gdb_15271 COC1C(C)C1OC 2.61683 1.709800 1.291460 1.4815 72.44 -0.2273 0.0740 0.3013 1057.8562 0.174487 -386.097280 -386.087634 -386.086690 -386.131591 33.812 -1809.870243 -1821.592111 -1832.854643 -1677.645939 15271 gdb_15272 COC1C(O)C1CO 2.97685 1.559210 1.294800 3.2975 63.92 -0.2436 0.0617 0.3054 1011.4985 0.152613 -422.032219 -422.023381 -422.022437 -422.065615 32.018 -1632.710647 -1643.161809 -1653.238349 -1513.027110 15272 gdb_15273 COC1C(O)C1OC 2.77759 1.763100 1.376150 1.7001 64.93 -0.2234 0.0629 0.2863 981.1805 0.151456 -422.019546 -422.010488 -422.009544 -422.053050 32.173 -1624.758225 -1635.071336 -1645.147875 -1505.142460 15273 gdb_15274 OCC1C(O)C1CO 3.55052 1.354880 1.258210 3.7389 63.60 -0.2524 0.0501 0.3025 1029.9790 0.153888 -422.040958 -422.032381 -422.031437 -422.074337 31.748 -1638.194448 -1648.809390 -1658.885930 -1518.500244 15274 gdb_15275 C#CC1CC1CC#N 4.52951 1.156430 1.002930 3.6170 72.14 -0.2611 0.0221 0.2832 1126.8718 0.117845 -325.496490 -325.488435 -325.487490 -325.529473 29.207 -1558.301885 -1566.579984 -1574.876908 -1458.875594 15275 gdb_15276 C#CC1CN1CC#N 4.81324 1.204870 1.043930 4.1657 69.25 -0.2555 0.0027 0.2582 1075.5724 0.105807 -341.523783 -341.515885 -341.514940 -341.556554 28.271 -1426.824317 -1434.311754 -1442.015682 -1333.642368 15276 gdb_15277 C#CC1NC1CC#N 4.90256 1.137000 0.993320 4.3567 68.83 -0.2668 0.0149 0.2816 1118.9083 0.106441 -341.534810 -341.526905 -341.525961 -341.567727 28.293 -1433.743858 -1441.226903 -1448.931459 -1340.653526 15277 gdb_15278 C#CC1OC1CC#N 4.96432 1.153900 1.013890 4.7920 65.03 -0.2823 -0.0021 0.2802 1091.4261 0.093544 -361.414855 -361.407036 -361.406091 -361.447761 27.539 -1370.741955 -1377.390413 -1384.501345 -1284.382284 15278 gdb_15279 C#CCC1CC1C#C 4.60828 1.138780 0.990590 0.5880 77.37 -0.2455 0.0389 0.2845 1162.7789 0.128045 -309.387925 -309.379482 -309.378538 -309.421066 31.371 -1638.780542 -1647.704347 -1656.594895 -1533.076023 15279 gdb_15280 C#CCC1CC1C#N 4.71314 1.142040 0.997040 3.8512 71.81 -0.2714 0.0198 0.2912 1134.1544 0.117887 -325.495498 -325.487440 -325.486496 -325.528447 29.161 -1557.679396 -1565.955612 -1574.253164 -1458.231770 15280 gdb_15281 C#CCC1NC1C#C 4.96795 1.122160 0.982400 1.7318 74.06 -0.2478 0.0299 0.2777 1154.0277 0.116670 -325.426518 -325.418231 -325.417287 -325.459587 30.441 -1514.393825 -1522.526342 -1530.823893 -1415.021500 15281 gdb_15282 C#CCC1NC1C#N 5.07896 1.124550 0.988310 4.4827 68.60 -0.2697 0.0082 0.2779 1125.9878 0.106349 -341.532270 -341.524338 -341.523394 -341.565165 28.355 -1432.149986 -1439.616088 -1447.320643 -1339.045848 15282 gdb_15283 C#CCC1OC1C#C 5.04522 1.139030 1.004430 1.8876 70.20 -0.2630 0.0126 0.2756 1124.7789 0.103791 -345.307825 -345.299623 -345.298679 -345.340899 29.670 -1452.183838 -1459.481140 -1467.185695 -1359.552214 15283 gdb_15284 C#CCC1OC1C#N 5.13580 1.144790 1.011110 3.4214 64.85 -0.2782 -0.0111 0.2672 1096.2234 0.093415 -361.411309 -361.403453 -361.402509 -361.444208 27.626 -1368.516808 -1375.142048 -1382.253607 -1282.152744 15284 gdb_15285 C#CCN1CC1C#C 2.66872 1.994690 1.417200 0.6967 72.20 -0.2331 0.0255 0.2585 905.2343 0.116129 -325.414872 -325.406617 -325.405673 -325.447555 30.419 -1507.085855 -1515.238452 -1523.536004 -1407.471312 15285 gdb_15286 C#CCN1CC1C#N 2.65125 2.089080 1.445520 3.0188 67.14 -0.2611 0.0054 0.2665 872.5860 0.105896 -341.521078 -341.513208 -341.512264 -341.553504 28.265 -1425.126905 -1432.631912 -1440.336468 -1331.728465 15286 gdb_15287 N#CCC1CC1C#N 4.64951 1.157650 1.007570 3.5449 66.62 -0.3088 0.0030 0.3118 1099.8856 0.107633 -341.602497 -341.594815 -341.593871 -341.635267 27.064 -1476.218060 -1483.841039 -1491.545595 -1383.035484 15287 gdb_15288 N#CCC1NC1C#N 5.02426 1.137900 0.997690 4.3996 63.42 -0.2993 -0.0070 0.2923 1092.3067 0.096056 -357.638969 -357.631406 -357.630461 -357.671708 26.275 -1350.500397 -1357.308870 -1364.419802 -1263.675742 15288 gdb_15289 N#CCC1OC1C#N 5.07617 1.157070 1.018120 3.7937 59.73 -0.3219 -0.0264 0.2955 1064.8895 0.083101 -377.516597 -377.509108 -377.508164 -377.549334 25.568 -1285.981804 -1291.948160 -1298.466723 -1205.893458 15289 gdb_15290 N#CCN1CC1C#N 4.90823 1.209940 1.051850 2.7999 63.84 -0.2855 -0.0186 0.2669 1047.5762 0.095467 -357.627521 -357.619971 -357.619027 -357.660097 26.226 -1343.316674 -1350.133304 -1357.244864 -1256.389735 15290 gdb_15291 O=CC1CC1CC#C 5.81580 0.965830 0.879350 2.7142 72.81 -0.2512 -0.0240 0.2272 1260.9125 0.128238 -346.566073 -346.557702 -346.556758 -346.599500 30.126 -1613.894162 -1622.862521 -1631.753068 -1508.113087 15291 gdb_15292 O=CC1CC1CC#N 5.77892 0.970050 0.882890 1.3795 67.54 -0.2644 -0.0378 0.2266 1229.5118 0.117993 -362.673262 -362.665267 -362.664323 -362.706514 28.023 -1532.552053 -1540.867175 -1549.164726 -1433.038538 15292 gdb_15293 O=CC1CN1CC#C 3.06535 1.540870 1.236550 2.8932 68.72 -0.2428 -0.0309 0.2119 988.6963 0.116393 -362.593802 -362.585665 -362.584720 -362.626616 29.222 -1482.690188 -1490.916203 -1499.213127 -1382.901824 15293 gdb_15294 O=CC1CN1CC#N 6.32191 0.997910 0.910930 2.0255 65.06 -0.2662 -0.0527 0.2135 1183.2970 0.105832 -378.698675 -378.690817 -378.689873 -378.731741 27.191 -1399.894768 -1407.406678 -1415.111234 -1306.641910 15294 gdb_15295 O=CC1NC1CC#C 6.00049 0.978260 0.890190 2.7013 69.17 -0.2548 -0.0340 0.2208 1234.6235 0.116733 -362.606004 -362.597743 -362.596799 -362.639426 29.347 -1490.347053 -1498.495257 -1506.792809 -1390.940214 15295 gdb_15296 O=CC1NC1CC#N 5.97355 0.982720 0.894140 2.1521 63.89 -0.2680 -0.0479 0.2201 1203.0601 0.106459 -378.713014 -378.705125 -378.704181 -378.746279 27.254 -1408.892619 -1416.385077 -1424.089632 -1315.764636 15296 gdb_15297 O=CC1OC1CC#C 6.22178 0.989510 0.905550 2.0877 65.53 -0.2662 -0.0484 0.2178 1206.8357 0.103800 -382.485499 -382.477325 -382.476381 -382.518908 28.611 -1427.000019 -1434.314264 -1442.018820 -1334.322587 15297 gdb_15298 O=CC1OC1CC#N 6.15868 0.994110 0.908710 2.0974 60.27 -0.2801 -0.0627 0.2174 1176.6582 0.093486 -398.591132 -398.583323 -398.582379 -398.624380 26.552 -1344.681506 -1351.335611 -1358.447171 -1258.280419 15298 gdb_15299 O=CN1CC1CC#C 3.50841 1.407720 1.119480 3.3631 68.16 -0.2526 -0.0011 0.2515 1042.0758 0.116993 -362.617987 -362.609848 -362.608903 -362.651112 28.881 -1497.866493 -1506.091253 -1514.388177 -1398.273285 15299 gdb_15300 O=CN1CC1CC#N 3.56032 1.404160 1.121890 4.2555 63.27 -0.2673 -0.0159 0.2513 1017.9687 0.106709 -378.723847 -378.716085 -378.715141 -378.756802 26.803 -1415.690424 -1423.262576 -1430.967131 -1322.367913 15300 gdb_15301 N=COC1CC1C#C 2.97428 1.681920 1.176070 3.2260 69.61 -0.2473 0.0174 0.2647 1001.7394 0.117005 -362.603821 -362.595709 -362.594765 -362.636777 29.256 -1488.977201 -1497.218904 -1505.516455 -1389.277943 15301 gdb_15302 N=COC1CC1C#N 3.07947 1.640650 1.170950 5.1381 64.73 -0.2753 0.0018 0.2771 987.4861 0.106642 -378.709807 -378.702022 -378.701077 -378.742755 27.169 -1406.880198 -1414.437916 -1422.141844 -1313.553295 15302 gdb_15303 O=CCC1CC1C#C 4.26228 1.092030 0.939980 2.5443 72.69 -0.2451 -0.0232 0.2219 1198.6251 0.127914 -346.566012 -346.557561 -346.556616 -346.599811 30.183 -1613.855884 -1622.774042 -1631.663962 -1508.308243 15303 gdb_15304 O=CCC1CC1C#N 4.37131 1.091130 0.943690 3.8931 67.09 -0.2607 -0.0358 0.2249 1172.0668 0.117695 -362.672785 -362.664692 -362.663747 -362.706480 28.037 -1532.252731 -1540.506357 -1548.803281 -1433.017203 15304 gdb_15305 O=CCC1NC1C#C 4.52813 1.088660 0.947650 3.0324 69.29 -0.2434 -0.0234 0.2199 1177.1811 0.116623 -362.605057 -362.596780 -362.595835 -362.638743 29.230 -1489.752802 -1497.890966 -1506.187890 -1390.511626 15305 gdb_15306 O=CCC1NC1C#N 4.65898 1.085950 0.950260 4.3502 63.81 -0.2586 -0.0372 0.2215 1151.6788 0.106256 -378.709965 -378.702016 -378.701072 -378.743580 27.196 -1406.979344 -1414.434151 -1422.138707 -1314.070989 15306 gdb_15307 O=CCC1OC1C#C 4.62099 1.103580 0.966320 2.8328 65.38 -0.2536 -0.0305 0.2230 1148.2757 0.103740 -382.486223 -382.478024 -382.477080 -382.519932 28.481 -1427.454336 -1434.752893 -1442.457448 -1334.965157 15307 gdb_15308 O=CCC1OC1C#N 4.74619 1.102530 0.968930 2.9008 60.07 -0.2677 -0.0452 0.2225 1122.8714 0.093315 -398.588878 -398.580994 -398.580050 -398.622538 26.494 -1343.267101 -1349.874143 -1356.985702 -1257.124548 15308 gdb_15309 O=CCN1CC1C#C 4.17845 1.164800 0.987320 2.4798 68.82 -0.2450 -0.0270 0.2179 1140.6791 0.115802 -362.596543 -362.588211 -362.587266 -362.630278 29.307 -1484.410190 -1492.513841 -1500.810765 -1385.199762 15309 gdb_15310 O=CCN1CC1C#N 4.26350 1.167530 0.995110 3.5951 63.61 -0.2654 -0.0394 0.2261 1112.3994 0.105512 -378.701251 -378.693285 -378.692340 -378.734748 27.235 -1401.511231 -1408.955370 -1416.659298 -1308.528830 15310 gdb_15311 O=CNC1CC1C#C 4.46061 1.248030 1.038470 3.2355 70.01 -0.2463 0.0210 0.2673 1088.4150 0.117552 -362.638320 -362.630156 -362.629212 -362.671921 29.341 -1510.625634 -1518.834706 -1527.132258 -1411.331119 15311 gdb_15312 O=CNC1CC1C#N 4.44075 1.250150 1.046090 1.8825 64.79 -0.2629 0.0053 0.2682 1063.9430 0.107263 -378.744226 -378.736393 -378.735449 -378.778194 27.268 -1428.478430 -1436.006028 -1443.710584 -1335.791586 15312 gdb_15313 O=COC1CC1C#C 2.95412 1.736680 1.196420 3.8880 64.73 -0.2588 0.0005 0.2594 966.9083 0.104783 -382.506658 -382.498749 -382.497805 -382.539344 28.243 -1440.277482 -1447.758017 -1455.462572 -1347.146361 15313 gdb_15314 O=COC1CC1C#N 3.07656 1.656330 1.177310 6.0659 59.91 -0.2922 -0.0161 0.2762 962.6699 0.094326 -398.611403 -398.603763 -398.602819 -398.644291 26.216 -1357.401741 -1364.161895 -1371.273455 -1270.774751 15314 gdb_15315 N=COC1CC1C=O 3.12974 1.406410 1.053410 3.4440 65.32 -0.2539 -0.0298 0.2240 1083.5210 0.117012 -399.783905 -399.775764 -399.774820 -399.817649 28.125 -1465.305679 -1473.528556 -1481.826108 -1365.844875 15315 gdb_15316 O=CCC1CC1C=O 4.97144 0.945400 0.868800 2.3916 67.52 -0.2544 -0.0366 0.2177 1276.8454 0.127961 -383.743701 -383.735270 -383.734326 -383.778039 29.015 -1588.681478 -1597.611559 -1606.502106 -1483.216040 15316 gdb_15317 O=CCC1CN1C=O 3.26225 1.443660 1.102250 4.5791 63.49 -0.2589 -0.0398 0.2191 1040.6809 0.116823 -399.794531 -399.786361 -399.785417 -399.828520 27.739 -1471.973589 -1480.178269 -1488.475821 -1372.666525 15317 gdb_15318 O=CCC1NC1C=O 5.44217 0.935250 0.848420 2.3942 64.12 -0.2545 -0.0476 0.2070 1273.4463 0.116635 -399.783501 -399.775206 -399.774262 -399.817744 28.187 -1465.052165 -1473.178406 -1481.475958 -1365.904488 15318 gdb_15319 O=CCC1OC1C=O 4.47720 1.164580 1.029140 3.7673 60.43 -0.2566 -0.0590 0.1975 1094.2552 0.103920 -419.662847 -419.654762 -419.653818 -419.696554 27.214 -1401.611633 -1408.981098 -1416.685654 -1308.865175 15319 gdb_15320 O=CCN1CC1C=O 5.34540 0.963120 0.872270 1.6267 64.77 -0.2547 -0.0461 0.2086 1248.0716 0.115861 -399.773507 -399.765257 -399.764313 -399.807382 28.203 -1458.780840 -1466.935319 -1475.232871 -1359.402240 15320 gdb_15321 O=CNC1CC1C=O 2.90277 1.593670 1.175540 5.6700 63.79 -0.2475 -0.0228 0.2247 1003.7984 0.117672 -399.814974 -399.806838 -399.805893 -399.849324 28.200 -1484.801756 -1493.027771 -1501.324695 -1385.721222 15321 gdb_15322 O=COC1CC1C=O 3.28466 1.327420 1.023730 4.2716 60.78 -0.2603 -0.0350 0.2253 1087.4913 0.104667 -419.685652 -419.677657 -419.676713 -419.719410 27.189 -1415.921975 -1423.347917 -1431.052472 -1323.207521 15322 gdb_15323 CC#CC1CC1C#C 3.08144 1.326630 0.996160 0.5975 80.41 -0.2293 0.0360 0.2653 1187.8015 0.127984 -309.399503 -309.390533 -309.389589 -309.434789 31.535 -1646.045841 -1654.638949 -1663.529497 -1541.687329 15323 gdb_15324 CC#CC1CC1C#N 3.13519 1.345310 1.012440 3.7779 75.17 -0.2478 0.0173 0.2651 1153.3287 0.117782 -325.507269 -325.498698 -325.497754 -325.542065 29.362 -1565.065804 -1573.020108 -1581.317660 -1466.777187 15324 gdb_15325 CC#CC1NC1C#C 3.17268 1.300960 0.982890 1.4370 77.06 -0.2358 0.0250 0.2608 1183.5669 0.116536 -325.434897 -325.426093 -325.425148 -325.470222 30.588 -1519.651723 -1527.459817 -1535.756741 -1421.695058 15325 gdb_15326 CC#CC1NC1C#N 3.22581 1.317670 0.997450 4.3121 71.92 -0.2556 0.0046 0.2602 1150.0381 0.106222 -341.541002 -341.532562 -341.531618 -341.576194 28.506 -1437.629394 -1444.776722 -1452.481277 -1345.966644 15326 gdb_15327 CC#CC1OC1C#C 3.25123 1.302770 0.989560 2.1408 72.96 -0.2459 0.0094 0.2552 1162.1806 0.103668 -345.316772 -345.308049 -345.307105 -345.352048 29.841 -1457.798161 -1464.768531 -1472.473086 -1366.548312 15327 gdb_15328 CC#CC1OC1C#N 3.29787 1.325130 1.006640 3.5567 67.98 -0.2669 -0.0124 0.2545 1126.6236 0.093308 -361.420896 -361.412525 -361.411581 -361.456330 27.792 -1374.532737 -1380.834810 -1387.946369 -1289.759408 15328 gdb_15329 CC#CC1CC1C=O 3.31703 1.144880 0.910020 3.1403 76.03 -0.2381 -0.0191 0.2190 1267.2891 0.128177 -346.580797 -346.571921 -346.570976 -346.616176 30.307 -1623.133605 -1631.785071 -1640.674991 -1518.577428 15329 gdb_15330 CC#CC1CN1C=O 3.67349 1.186070 0.979710 3.5369 72.33 -0.2477 -0.0017 0.2460 1190.4298 0.116904 -362.629705 -362.621003 -362.620059 -362.665245 29.074 -1505.219643 -1513.091116 -1521.388668 -1407.141869 15330 gdb_15331 CC#CC1NC1C=O 3.37685 1.147640 0.912280 3.0479 72.27 -0.2424 -0.0281 0.2143 1249.3701 0.116658 -362.617098 -362.608350 -362.607406 -362.652496 29.484 -1497.308638 -1505.151245 -1513.448797 -1399.141757 15331 gdb_15332 CC#CC1OC1C=O 3.48433 1.147370 0.918190 3.0340 68.50 -0.2561 -0.0419 0.2142 1228.2437 0.103787 -382.497412 -382.488779 -382.487835 -382.532369 28.752 -1434.475534 -1441.501752 -1449.206308 -1342.769486 15332 gdb_15333 CN=CN1CC1C#N 3.41236 1.433710 1.123410 2.4044 70.77 -0.2565 -0.0079 0.2485 1059.3181 0.118146 -358.821370 -358.813287 -358.812343 -358.854283 28.273 -1464.616046 -1472.875320 -1481.172871 -1364.529616 15333 gdb_15334 CC#CC1CC1CO 3.62302 1.024560 0.860260 1.3958 78.23 -0.2288 0.0549 0.2837 1361.9532 0.151933 -347.762381 -347.752858 -347.751914 -347.798110 32.827 -1736.736579 -1746.759153 -1756.835692 -1619.029068 15334 gdb_15335 CC#CC1NC1CO 3.83329 1.018790 0.873460 2.1198 74.49 -0.2367 0.0375 0.2742 1335.6352 0.141081 -363.804683 -363.795505 -363.794561 -363.840179 31.580 -1614.677293 -1624.027177 -1633.510721 -1503.200947 15335 gdb_15336 CC#CC1OC1CO 3.94882 1.019020 0.876710 2.4173 70.65 -0.2504 0.0227 0.2730 1317.4035 0.128067 -383.686499 -383.677363 -383.676418 -383.721999 30.965 -1552.786708 -1561.274395 -1570.164315 -1448.050436 15336 gdb_15337 CCC1CC1C#CC 3.51185 1.025060 0.858690 0.1859 85.45 -0.2246 0.0576 0.2823 1420.0067 0.175319 -311.843143 -311.833386 -311.832442 -311.879503 34.105 -1923.748694 -1935.402163 -1946.664695 -1793.322203 15337 gdb_15338 CCC1NC1C#CC 3.73089 1.010520 0.858100 1.2041 82.09 -0.2315 0.0454 0.2769 1406.8791 0.164015 -327.883175 -327.873585 -327.872641 -327.919292 33.196 -1800.264963 -1811.134046 -1821.803582 -1676.063361 15338 gdb_15339 CCC1OC1C#CC 3.81591 1.020940 0.872710 2.0192 78.16 -0.2438 0.0302 0.2740 1376.0343 0.151158 -347.766353 -347.756844 -347.755900 -347.802403 32.474 -1739.229045 -1749.260404 -1759.336943 -1621.722964 15339 gdb_15340 CCN1CC1C#CC 3.78377 1.050390 0.885460 1.4705 82.49 -0.2186 0.0427 0.2614 1366.0224 0.163440 -327.876550 -327.866982 -327.866037 -327.912692 33.152 -1796.107716 -1806.990604 -1817.659512 -1671.921802 15340 gdb_15341 COC1CC1C#CC 3.68818 1.087040 0.909720 1.0922 78.91 -0.2253 0.0586 0.2839 1327.7204 0.151260 -347.753071 -347.743580 -347.742636 -347.788863 32.461 -1730.894470 -1740.937124 -1751.013664 -1613.226493 15341 gdb_15342 CCC1CC1CC#C 5.96317 0.890620 0.841610 0.8521 81.65 -0.2552 0.0583 0.3135 1414.4822 0.175339 -311.827403 -311.818129 -311.817185 -311.861744 34.003 -1913.871702 -1925.828259 -1937.090790 -1782.178271 15342 gdb_15343 CCC1CC1CC#N 5.90927 0.894940 0.846390 4.2759 76.48 -0.2888 0.0383 0.3271 1380.3480 0.165168 -327.936569 -327.927677 -327.926733 -327.970753 31.858 -1833.770178 -1845.077263 -1855.746798 -1708.355602 15343 gdb_15344 CCC1CN1CC#C 2.94930 1.454990 1.174160 1.0241 77.16 -0.2266 0.0393 0.2658 1104.2211 0.163555 -327.858091 -327.849039 -327.848095 -327.891864 33.077 -1784.524527 -1795.731210 -1806.400746 -1658.852044 15344 gdb_15345 CCC1CN1CC#N 6.42535 0.928320 0.873150 4.9243 73.48 -0.2492 0.0265 0.2756 1326.8847 0.153136 -343.965789 -343.957031 -343.956087 -343.999846 30.972 -1703.501820 -1714.003810 -1724.080350 -1584.384924 15345 gdb_15346 CCC1NC1CC#N 6.27068 0.899960 0.858620 4.6483 73.29 -0.2633 0.0375 0.3008 1353.9066 0.153810 -343.980117 -343.971348 -343.970403 -344.014324 31.026 -1712.492769 -1722.987857 -1733.063769 -1593.469999 15346 gdb_15347 CCC1OC1CC#C 6.15152 0.918350 0.887020 2.0208 74.73 -0.2585 0.0515 0.3100 1344.3132 0.151094 -347.753903 -347.744817 -347.743873 -347.788370 32.443 -1731.416558 -1741.713353 -1751.789892 -1612.917131 15347 gdb_15348 CCC1OC1CC#N 6.15873 0.919680 0.888070 5.0874 69.65 -0.2811 0.0297 0.3109 1314.8216 0.140875 -363.861483 -363.852782 -363.851838 -363.895744 30.331 -1650.319805 -1659.969010 -1669.452554 -1538.068485 15348 gdb_15349 CCN1CC1CC#C 3.32792 1.285650 1.014270 1.1783 77.80 -0.2268 0.0509 0.2776 1196.5340 0.163374 -327.861867 -327.852816 -327.851872 -327.895942 33.078 -1786.894001 -1798.101312 -1808.770847 -1661.411026 15349 gdb_15350 CCN1CC1CC#N 3.35583 1.292490 1.018570 4.0398 72.87 -0.2415 0.0299 0.2714 1168.3825 0.153231 -343.969857 -343.961208 -343.960264 -344.003684 30.933 -1706.054526 -1716.624916 -1726.701455 -1586.793303 15350 gdb_15351 COC1CC1CC#C 5.52739 0.990160 0.933940 1.5942 74.68 -0.2481 0.0609 0.3090 1276.1506 0.151304 -347.741901 -347.732911 -347.731967 -347.775956 32.336 -1723.885195 -1734.242231 -1744.318770 -1605.127234 15351 gdb_15352 COC1CC1CC#N 5.40519 1.003040 0.946140 4.6700 69.59 -0.2628 0.0411 0.3039 1237.7961 0.141126 -363.851314 -363.842709 -363.841765 -363.885210 30.194 -1643.938666 -1653.648112 -1663.131656 -1531.458305 15352 gdb_15353 OCC1CC1CC#C 6.18860 0.890400 0.841030 1.4127 74.51 -0.2582 0.0541 0.3124 1353.7794 0.151860 -347.746400 -347.737334 -347.736389 -347.780570 32.731 -1726.708358 -1737.017703 -1747.093615 -1608.022560 15353 gdb_15354 OCC1CC1CC#N 6.14942 0.893930 0.845050 4.3292 69.40 -0.2751 0.0339 0.3090 1320.5713 0.141667 -363.855168 -363.846487 -363.845543 -363.889166 30.586 -1646.357085 -1656.018841 -1665.502385 -1533.940730 15354 gdb_15355 OCC1CN1CC#C 4.25188 1.200090 1.079540 2.8480 71.27 -0.2252 0.0516 0.2768 1120.8967 0.140033 -363.778337 -363.769523 -363.768579 -363.812015 31.741 -1598.144941 -1607.723239 -1617.206782 -1485.527784 15355 gdb_15356 OCC1CN1CC#N 4.18567 1.212500 1.085680 5.3339 65.83 -0.2474 0.0291 0.2765 1089.6026 0.130172 -379.887342 -379.879087 -379.878142 -379.920589 29.398 -1517.942388 -1526.982283 -1535.872203 -1411.432148 15356 gdb_15357 OCC1NC1CC#C 6.21132 0.911000 0.876350 1.7713 70.69 -0.2514 0.0512 0.3026 1306.5132 0.141134 -363.792560 -363.783835 -363.782891 -363.826571 31.474 -1607.070002 -1616.704147 -1626.187691 -1494.661805 15357 gdb_15358 OCC1NC1CC#N 6.20519 0.912790 0.878690 3.0367 65.68 -0.2668 0.0303 0.2971 1275.7954 0.130866 -379.900729 -379.892370 -379.891426 -379.934570 29.389 -1526.342851 -1535.317485 -1544.208033 -1420.205352 15358 gdb_15359 OCC1OC1CC#C 6.32627 0.920340 0.891270 1.6523 67.15 -0.2641 0.0438 0.3079 1281.1656 0.128057 -383.673880 -383.665181 -383.664237 -383.707947 30.882 -1544.868172 -1553.630080 -1562.520628 -1439.232680 15359 gdb_15360 OCC1OC1CC#N 6.33263 0.920930 0.891770 3.4906 62.18 -0.2821 0.0219 0.3040 1252.6058 0.117736 -399.780798 -399.772459 -399.771515 -399.814717 28.823 -1463.356008 -1471.454639 -1479.752191 -1364.005018 15360 gdb_15361 CCC1CC1CC=O 5.72221 0.843450 0.792450 2.9466 76.95 -0.2437 -0.0181 0.2256 1467.2542 0.175268 -349.006094 -348.996825 -348.995881 -349.041058 32.787 -1889.326060 -1901.285127 -1912.547658 -1757.767543 15361 gdb_15362 CCC1CC1NC=O 3.13881 1.381090 1.090640 3.4170 72.62 -0.2458 0.0274 0.2732 1140.3822 0.164973 -365.078805 -365.069860 -365.068916 -365.113137 31.940 -1786.348696 -1797.621895 -1808.291430 -1660.770967 15362 gdb_15363 CCC1CC1OC=O 4.51286 1.018430 0.918860 3.8699 69.74 -0.2739 0.0031 0.2770 1288.4018 0.152019 -384.950118 -384.941266 -384.940322 -384.984550 30.925 -1717.867383 -1728.310388 -1738.386928 -1599.089970 15363 gdb_15364 CCC1CN1CC=O 5.54991 0.890790 0.832900 3.0688 73.26 -0.2383 -0.0220 0.2162 1400.2157 0.163192 -365.039191 -365.030046 -365.029101 -365.074022 31.951 -1761.490554 -1772.638251 -1783.307159 -1636.225952 15364 gdb_15365 CCC1NC1CC=O 6.02972 0.853910 0.814970 3.2066 73.66 -0.2396 -0.0188 0.2208 1427.5896 0.163972 -365.050120 -365.040962 -365.040017 -365.085196 31.948 -1768.348600 -1779.488140 -1790.157048 -1643.237738 15365 gdb_15366 CCC1OC1CC=O 6.00022 0.870750 0.840610 3.1580 69.90 -0.2508 -0.0259 0.2250 1387.8945 0.151117 -384.932559 -384.923489 -384.922545 -384.967581 31.234 -1706.848953 -1717.155161 -1727.231700 -1588.441770 15366 gdb_15367 CCN1CC1CC=O 3.15130 1.283490 0.989700 2.3334 72.99 -0.2318 -0.0243 0.2075 1205.8888 0.163232 -365.039809 -365.030734 -365.029790 -365.074664 31.915 -1761.878355 -1773.069978 -1783.739513 -1636.628813 15367 gdb_15368 COC1CC1CC=O 5.38190 0.932950 0.870340 3.8246 70.13 -0.2415 -0.0160 0.2255 1329.4316 0.151250 -384.920333 -384.911365 -384.910420 -384.954933 31.120 -1699.177028 -1709.547242 -1719.623154 -1580.505036 15368 gdb_15369 COC1CC1NC=O 3.75271 1.249720 1.038400 3.4391 67.75 -0.2312 0.0316 0.2627 1137.1639 0.141084 -400.991416 -400.982823 -400.981878 -401.025474 30.256 -1595.178079 -1604.894428 -1614.377344 -1482.543351 15369 gdb_15370 COC1CC1OC=N 3.59319 1.323350 1.065200 3.0808 67.76 -0.2514 0.0199 0.2712 1122.2078 0.140301 -400.956618 -400.947935 -400.946991 -400.990626 30.212 -1573.342021 -1583.001894 -1592.485438 -1460.675917 15370 gdb_15371 COC1CC1OC=O 3.58869 1.323590 1.069010 3.8025 62.90 -0.2580 0.0013 0.2593 1097.0964 0.128050 -420.859536 -420.851030 -420.850086 -420.893380 29.236 -1524.693130 -1533.575520 -1542.466068 -1418.661680 15371 gdb_15372 OCC1CC1CC=O 5.07768 0.879920 0.840540 2.6309 69.41 -0.2472 -0.0203 0.2269 1362.5300 0.151682 -384.924816 -384.915718 -384.914774 -384.959829 31.554 -1701.990151 -1712.278788 -1722.355328 -1583.577320 15372 gdb_15373 OCC1CC1NC=O 3.14935 1.441550 1.115580 2.8745 65.42 -0.2475 0.0233 0.2707 1066.5139 0.141659 -400.998100 -400.989403 -400.988459 -401.032061 30.621 -1599.372349 -1609.023437 -1618.506981 -1486.676753 15373 gdb_15374 OCC1CC1OC=N 4.63995 1.024500 0.923610 1.9313 67.50 -0.2569 0.0191 0.2760 1251.2243 0.140755 -400.966494 -400.957641 -400.956697 -401.001091 30.653 -1579.539299 -1589.092496 -1598.576040 -1467.242799 15374 gdb_15375 OCC1CC1OC=O 3.30912 1.343270 1.050970 3.8707 62.15 -0.2695 -0.0066 0.2629 1098.3887 0.129062 -420.872577 -420.864182 -420.863237 -420.906495 29.286 -1532.876475 -1541.828519 -1550.718439 -1426.891460 15375 gdb_15376 OCC1CN1CC=O 3.87324 1.166840 1.018050 4.0862 66.04 -0.2348 -0.0165 0.2182 1155.7176 0.139673 -400.959456 -400.950563 -400.949618 -400.993957 30.678 -1575.122891 -1584.650988 -1594.133904 -1462.766150 15376 gdb_15377 OCC1NC1CC=O 6.02115 0.863130 0.830890 1.9496 65.98 -0.2463 -0.0257 0.2206 1349.3347 0.141003 -400.970928 -400.962167 -400.961223 -401.005705 30.325 -1582.321674 -1591.932602 -1601.416146 -1470.138125 15377 gdb_15378 OCC1OC1CC=O 6.22405 0.867680 0.839170 1.3861 62.36 -0.2566 -0.0324 0.2241 1328.3599 0.127849 -420.852148 -420.843388 -420.842444 -420.887060 29.788 -1520.057094 -1528.780096 -1537.670644 -1414.695823 15378 gdb_15379 CCCC1CC1C#C 3.55698 1.076960 0.896360 0.8959 82.02 -0.2394 0.0514 0.2908 1343.3951 0.175378 -311.832305 -311.823077 -311.822133 -311.866512 33.990 -1916.947751 -1928.933173 -1940.195705 -1785.170234 15379 gdb_15380 CCCC1CC1C#N 3.62393 1.080400 0.902470 4.2349 76.68 -0.2843 0.0321 0.3164 1313.4917 0.165255 -327.940972 -327.932130 -327.931185 -327.975011 31.781 -1836.533100 -1847.871560 -1858.540468 -1711.027535 15380 gdb_15381 CCCC1NC1C#C 3.72110 1.071870 0.900640 1.6189 78.71 -0.2443 0.0379 0.2821 1324.3149 0.164080 -327.871583 -327.862526 -327.861582 -327.905684 33.034 -1792.990878 -1804.194424 -1814.863960 -1667.524219 15381 gdb_15382 CCCC1NC1C#N 3.79056 1.074270 0.905810 4.7356 73.44 -0.2748 0.0166 0.2914 1295.4609 0.153787 -343.978435 -343.969728 -343.968784 -344.012399 30.950 -1711.437299 -1721.971292 -1732.047832 -1592.262044 15382 gdb_15383 CCCC1OC1C#C 3.78534 1.089040 0.919240 1.6610 74.86 -0.2593 0.0213 0.2806 1291.4356 0.151198 -347.754057 -347.745064 -347.744120 -347.788288 32.274 -1731.513194 -1741.868348 -1751.944887 -1612.865675 15383 gdb_15384 CCCC1OC1C#N 3.85144 1.092510 0.924120 3.7298 69.70 -0.2963 -0.0022 0.2941 1263.1198 0.140854 -363.858743 -363.850098 -363.849154 -363.892779 30.241 -1648.600430 -1658.284776 -1667.768320 -1536.207920 15384 gdb_15385 CCCN1CC1C#C 3.68622 1.134070 0.936660 0.8513 79.03 -0.2283 0.0349 0.2632 1279.7511 0.163602 -327.864689 -327.855665 -327.854720 -327.898565 32.974 -1788.664831 -1799.889085 -1810.557993 -1663.056982 15385 gdb_15386 CCCN1CC1C#N 3.74821 1.139360 0.944710 3.1871 73.76 -0.2559 0.0130 0.2689 1249.4504 0.153370 -343.971384 -343.962725 -343.961781 -344.005081 30.858 -1707.012733 -1717.576847 -1727.653386 -1587.669934 15386 gdb_15387 CCOC1CC1C#C 2.86856 1.526350 1.107290 1.1091 75.13 -0.2300 0.0490 0.2790 1114.3009 0.151312 -347.749454 -347.740572 -347.739628 -347.783177 32.408 -1728.624770 -1739.049577 -1749.126117 -1609.658476 15387 gdb_15388 CCOC1CC1C#N 2.93844 1.529210 1.118920 4.1159 69.98 -0.2609 0.0293 0.2901 1087.0421 0.141103 -363.858013 -363.849493 -363.848549 -363.891659 30.233 -1648.142348 -1657.905133 -1667.388677 -1535.505110 15388 gdb_15389 COCC1CC1C#C 3.77799 1.131340 0.942820 0.4734 75.48 -0.2448 0.0478 0.2926 1251.6664 0.151590 -347.744181 -347.735180 -347.734236 -347.778323 32.181 -1725.315915 -1735.666049 -1745.742588 -1606.612548 15389 gdb_15390 COCC1CC1C#N 2.97996 1.455520 1.080190 3.9891 69.73 -0.2613 0.0299 0.2912 1110.5861 0.141461 -363.852580 -363.844009 -363.843064 -363.886462 29.962 -1644.733092 -1654.463874 -1663.946790 -1532.243946 15390 gdb_15391 COCC1NC1C#C 4.00381 1.108220 0.930450 1.3345 72.02 -0.2490 0.0340 0.2831 1247.8336 0.140226 -363.782335 -363.773510 -363.772566 -363.816321 31.253 -1600.653722 -1610.225117 -1619.708661 -1488.229837 15391 gdb_15392 COCC1NC1C#N 3.10485 1.382820 1.047390 4.2423 66.28 -0.2637 0.0149 0.2785 1119.8041 0.129868 -379.888864 -379.880361 -379.879417 -379.922950 29.208 -1518.897457 -1527.781730 -1536.672277 -1412.913697 15392 gdb_15393 COCC1OC1C#C 4.10370 1.117370 0.941250 2.4046 68.11 -0.2575 0.0168 0.2743 1223.2267 0.127321 -383.663666 -383.654921 -383.653977 -383.697653 30.509 -1538.458795 -1547.191838 -1556.082385 -1432.773102 15393 gdb_15394 COCC1OC1C#N 4.17780 1.122750 0.948830 3.1347 63.05 -0.2716 -0.0071 0.2645 1193.1769 0.116940 -399.767747 -399.759335 -399.758391 -399.801595 28.499 -1455.166388 -1463.219211 -1471.516763 -1355.770845 15394 gdb_15395 OCCC1CC1C#C 3.64056 1.080040 0.898940 2.0897 74.82 -0.2413 0.0499 0.2912 1280.8260 0.151951 -347.752005 -347.742987 -347.742043 -347.786062 32.707 -1730.225546 -1740.565011 -1750.641551 -1611.468840 15395 gdb_15396 OCCC1CC1C#N 3.72463 1.079860 0.903250 5.4262 69.48 -0.2733 0.0301 0.3034 1253.1315 0.141773 -363.860128 -363.851482 -363.850538 -363.894038 30.519 -1649.469530 -1659.153249 -1668.636792 -1536.997954 15396 gdb_15397 OCCC1NC1C#C 3.81156 1.066020 0.898540 1.6213 71.20 -0.2457 0.0332 0.2789 1265.2712 0.140822 -363.791882 -363.783099 -363.782155 -363.825755 31.700 -1606.644551 -1616.242301 -1625.725844 -1494.149757 15397 gdb_15398 OCCC1NC1C#N 3.88423 1.068760 0.903970 4.0207 65.99 -0.2666 0.0116 0.2783 1236.2147 0.130511 -379.898223 -379.889798 -379.888853 -379.931926 29.623 -1524.770314 -1533.703532 -1542.593452 -1418.546218 15398 gdb_15399 OCCC1OC1C#C 3.87282 1.093360 0.922820 1.0846 67.63 -0.2614 0.0196 0.2810 1228.4553 0.127804 -383.673545 -383.664778 -383.663833 -383.707549 30.984 -1544.657957 -1553.377194 -1562.267114 -1438.982931 15399 gdb_15400 OCCC1OC1C#N 3.94593 1.087200 0.922110 2.5645 62.30 -0.2776 -0.0074 0.2702 1204.5598 0.117560 -399.778180 -399.769812 -399.768868 -399.811974 28.919 -1461.713190 -1469.793623 -1478.091174 -1362.283761 15400 gdb_15401 OCCN1CC1C#C 4.53047 1.131050 1.008450 2.4201 71.95 -0.2412 0.0253 0.2665 1164.7587 0.140683 -363.788124 -363.779623 -363.778679 -363.821521 31.139 -1604.286372 -1614.061080 -1623.544623 -1491.492884 15401 gdb_15402 OCCN1CC1C#N 4.59898 1.131820 1.011600 2.8540 66.63 -0.2652 0.0033 0.2685 1138.6831 0.130304 -379.893637 -379.885460 -379.884516 -379.926887 29.144 -1521.892558 -1530.981398 -1539.871945 -1415.384200 15402 gdb_15403 CCCC1CC1C=O 4.26770 0.906510 0.800370 3.4136 77.61 -0.2440 -0.0153 0.2286 1458.6296 0.175633 -349.011479 -349.002335 -349.001391 -349.045939 32.733 -1892.705196 -1904.742701 -1916.005233 -1760.830415 15403 gdb_15404 CCCC1CN1C=O 3.51899 1.135650 0.951890 3.6734 73.64 -0.2491 0.0040 0.2531 1267.9794 0.164463 -365.063402 -365.054510 -365.053566 -365.097531 31.463 -1776.683174 -1787.989632 -1798.659167 -1650.978062 15404 gdb_15405 CCCC1NC1C=O 4.39395 0.918900 0.813770 3.2679 73.92 -0.2474 -0.0256 0.2218 1425.7567 0.164228 -365.051750 -365.042731 -365.041787 -365.086207 31.911 -1769.371440 -1780.598203 -1791.267739 -1643.872150 15405 gdb_15406 CCCC1OC1C=O 4.53619 0.928970 0.827530 2.7758 70.28 -0.2592 -0.0399 0.2193 1394.7375 0.151248 -384.932528 -384.923570 -384.922626 -384.967105 31.206 -1706.829500 -1717.205989 -1727.282528 -1588.143075 15406 gdb_15407 CCCN1CC1C=O 4.55089 0.939730 0.830560 3.0036 75.14 -0.2393 -0.0292 0.2101 1399.1681 0.163585 -365.042499 -365.033490 -365.032546 -365.076819 31.876 -1763.566354 -1774.799392 -1785.468928 -1637.981095 15407 gdb_15408 CCOC1CC1C=O 2.99485 1.322920 1.008010 2.9797 70.69 -0.2411 -0.0168 0.2243 1187.1304 0.151465 -384.930611 -384.921777 -384.920832 -384.964818 31.170 -1705.626565 -1716.080865 -1726.156777 -1586.707962 15408 gdb_15409 COCC1CC1C=O 4.57152 0.948260 0.838770 2.6867 71.18 -0.2486 -0.0198 0.2288 1361.2440 0.151746 -384.923148 -384.914215 -384.913271 -384.957583 30.962 -1700.943466 -1711.335642 -1721.412182 -1582.167935 15409 gdb_15410 COCC1CN1C=O 3.50359 1.291520 1.043380 3.8611 67.03 -0.2496 0.0045 0.2541 1140.8194 0.140639 -400.975871 -400.967213 -400.966269 -401.009862 29.685 -1585.423451 -1595.099013 -1604.582556 -1472.746680 15410 gdb_15411 COCC1NC1C=O 4.97007 1.006770 0.931430 2.7698 66.74 -0.2538 -0.0309 0.2229 1242.7880 0.140465 -400.961811 -400.953053 -400.952109 -400.996106 30.176 -1576.600675 -1586.213485 -1595.697029 -1464.114666 15411 gdb_15412 COCC1OC1C=O 4.81292 0.966320 0.857000 2.5076 63.73 -0.2627 -0.0440 0.2186 1310.8811 0.127245 -420.842302 -420.833562 -420.832618 -420.876713 29.485 -1513.878640 -1522.614193 -1531.504740 -1408.202987 15412 gdb_15413 OCCC1CC1C=O 4.39197 0.906500 0.800810 4.4430 70.27 -0.2452 -0.0169 0.2283 1393.0755 0.152184 -384.931117 -384.922173 -384.921229 -384.965461 31.462 -1705.944085 -1716.329359 -1726.405898 -1587.111451 15413 gdb_15414 OCCC1CN1C=O 3.63649 1.127610 0.950180 3.7472 66.56 -0.2515 0.0019 0.2533 1210.5954 0.140985 -400.982872 -400.974198 -400.973253 -401.016793 30.200 -1589.816642 -1599.482163 -1608.965079 -1477.095945 15414 gdb_15415 OCCC1NC1C=O 4.54852 0.907990 0.807560 2.4395 66.40 -0.2516 -0.0306 0.2210 1368.1623 0.140903 -400.971521 -400.962756 -400.961812 -401.005789 30.609 -1582.693787 -1592.302205 -1601.785748 -1470.190836 15415 gdb_15416 OCCC1OC1C=O 4.70016 0.917300 0.820050 1.3704 62.82 -0.2637 -0.0448 0.2188 1338.8491 0.127914 -420.851937 -420.843234 -420.842290 -420.886272 29.923 -1519.924689 -1528.683460 -1537.574008 -1414.201346 15416 gdb_15417 OCCN1CC1C=O 4.96278 0.983890 0.926890 2.5521 67.79 -0.2508 -0.0381 0.2127 1247.6584 0.140794 -400.965608 -400.957192 -400.956248 -400.999224 29.995 -1578.983326 -1588.810745 -1598.294288 -1466.071240 15417 gdb_15418 CCC1CC1CCO 4.67855 0.828900 0.763860 1.2928 79.25 -0.2609 0.0813 0.3421 1559.5252 0.199295 -350.191939 -350.182116 -350.181172 -350.227162 35.280 -2005.602850 -2018.991382 -2031.439906 -1860.835896 15418 gdb_15419 CCC1CC1COC 4.92326 0.861040 0.796500 1.0350 80.19 -0.2480 0.0900 0.3380 1530.6637 0.198853 -350.183931 -350.174104 -350.173160 -350.219305 34.771 -2000.577758 -2013.963780 -2026.412304 -1855.905558 15419 gdb_15420 CCC1CN1CCO 5.41753 0.939260 0.871430 2.0353 75.87 -0.2275 0.0880 0.3155 1387.5914 0.187848 -366.228225 -366.218770 -366.217826 -366.263269 33.999 -1879.768470 -1892.498746 -1904.354273 -1741.266566 15420 gdb_15421 CCC1NC1COC 5.26902 0.857890 0.800070 1.3320 76.83 -0.2446 0.0798 0.3244 1512.1177 0.187545 -366.227326 -366.217645 -366.216701 -366.262589 33.935 -1879.204340 -1891.792798 -1903.648325 -1740.839860 15421 gdb_15422 CCC1OC1CCO 4.81696 0.860690 0.810630 0.8016 72.33 -0.2593 0.0784 0.3378 1473.0992 0.175237 -386.119802 -386.110201 -386.109257 -386.154973 33.686 -1824.003001 -1835.753107 -1847.015638 -1692.318354 15422 gdb_15423 CCC1OC1COC 5.32403 0.872490 0.817910 2.4872 73.10 -0.2539 0.0844 0.3383 1476.1348 0.174518 -386.110152 -386.100499 -386.099554 -386.145644 33.272 -1817.947539 -1829.665014 -1840.926918 -1686.464323 15423 gdb_15424 CCCC1CC1CC 4.56135 0.828180 0.763200 0.0956 86.57 -0.2612 0.0923 0.3535 1628.5479 0.222675 -314.271729 -314.261686 -314.260742 -314.307125 36.563 -2192.005026 -2207.033239 -2220.667755 -2034.231693 15424 gdb_15425 CCCC1CC1CO 4.70959 0.825940 0.761540 1.3482 79.48 -0.2567 0.0792 0.3360 1566.3038 0.199222 -350.191056 -350.181220 -350.180276 -350.226301 35.294 -2005.048760 -2018.429134 -2030.877658 -1860.295611 15425 gdb_15426 CCCC1CC1OC 4.36594 0.915190 0.833120 1.0234 79.83 -0.2415 0.0910 0.3326 1486.2417 0.198595 -350.185848 -350.176068 -350.175124 -350.220986 34.930 -2001.780693 -2015.196208 -2027.644731 -1856.960401 15426 gdb_15427 CCCC1CN1CC 4.92561 0.851080 0.783070 1.2181 83.57 -0.2190 0.0892 0.3082 1572.7636 0.210818 -330.306256 -330.296381 -330.295436 -330.341481 35.623 -2065.066858 -2079.311312 -2092.352204 -1913.563595 15427 gdb_15428 CCCC1NC1CO 4.72962 0.848770 0.799180 2.2604 75.70 -0.2459 0.0720 0.3178 1506.6099 0.188493 -366.237867 -366.228355 -366.227411 -366.273033 34.048 -1885.818912 -1898.513419 -1910.368947 -1747.393564 15428 gdb_15429 CCCC1OC1CC 4.69862 0.859400 0.809440 1.6354 79.66 -0.2560 0.0957 0.3517 1541.4748 0.198615 -350.199878 -350.190052 -350.189107 -350.235248 34.968 -2010.584644 -2023.971294 -2036.419190 -1865.909934 15429 gdb_15430 CCCC1OC1CO 4.83126 0.858780 0.811890 2.0683 72.15 -0.2613 0.0798 0.3410 1477.0401 0.175500 -386.120306 -386.110838 -386.109894 -386.155420 33.453 -1824.319265 -1836.152830 -1847.415361 -1692.598851 15430 gdb_15431 CCCN1CC1CO 3.51778 1.116260 0.965610 2.1314 76.21 -0.2160 0.0659 0.2820 1301.1302 0.187520 -366.225707 -366.216118 -366.215174 -366.260396 34.293 -1878.188403 -1890.834592 -1902.690119 -1739.463733 15431 gdb_15432 CCN1CC1CCO 3.65990 1.013360 0.861310 0.8057 76.12 -0.2225 0.0768 0.2992 1388.0009 0.187480 -366.226184 -366.216621 -366.215676 -366.260954 34.327 -1878.487725 -1891.150229 -1903.005129 -1739.813883 15432 gdb_15433 CCN1CC1COC 3.26032 1.248910 1.040430 1.9909 76.62 -0.2175 0.0795 0.2969 1236.9569 0.187219 -366.218324 -366.208793 -366.207849 -366.252979 33.756 -1873.555504 -1886.238088 -1898.093616 -1734.809499 15433 gdb_15434 CCOC1CC1CC 4.10220 0.980640 0.875220 0.9137 79.95 -0.2401 0.0923 0.3324 1434.7062 0.198484 -350.191114 -350.181364 -350.180420 -350.226194 35.020 -2005.085155 -2018.519495 -2030.968019 -1860.228468 15434 gdb_15435 CCOC1CC1CO 3.02529 1.328750 1.021950 2.8068 72.08 -0.2509 0.0833 0.3343 1209.1008 0.175819 -386.114815 -386.105578 -386.104634 -386.149369 33.210 -1820.873613 -1832.852133 -1844.114664 -1688.801794 15435 gdb_15436 CCOC1CC1OC 4.31239 1.030020 0.918370 1.6842 73.57 -0.2333 0.0862 0.3195 1348.8127 0.174313 -386.098900 -386.089391 -386.088447 -386.133766 33.394 -1810.886808 -1822.694644 -1833.957176 -1679.010771 15436 gdb_15437 COC1CC1CCO 4.48993 0.915290 0.833520 2.0999 72.55 -0.2433 0.0819 0.3252 1420.4103 0.175209 -386.105746 -386.096186 -386.095241 -386.140717 33.645 -1815.182734 -1826.958568 -1838.220472 -1683.372586 15437 gdb_15438 COCC1CC1CO 5.09644 0.858620 0.794220 2.2075 73.14 -0.2501 0.0761 0.3262 1469.3149 0.175372 -386.103090 -386.093472 -386.092528 -386.138257 33.512 -1813.516070 -1825.255509 -1836.518040 -1681.828914 15438 gdb_15439 COCC1CC1OC 4.65195 0.960080 0.877330 0.9795 73.33 -0.2428 0.0905 0.3334 1385.8177 0.174848 -386.098064 -386.088516 -386.087572 -386.133155 33.121 -1810.362210 -1822.145574 -1833.408106 -1678.627363 15439 gdb_15440 COCC1NC1CO 5.26986 0.869400 0.816700 1.6345 69.27 -0.2505 0.0727 0.3232 1429.7673 0.164626 -402.148986 -402.139702 -402.138758 -402.184034 32.278 -1693.712052 -1704.771898 -1715.441434 -1568.327596 15440 gdb_15441 COCC1OC1CO 5.48196 0.872370 0.821040 2.3134 65.68 -0.2598 0.0747 0.3345 1410.5901 0.151479 -422.030429 -422.021160 -422.020215 -422.065552 31.722 -1631.587406 -1641.768112 -1651.844024 -1512.987577 15441 gdb_15442 OCCC1CC1CO 4.83283 0.826620 0.762080 0.9156 72.16 -0.2580 0.0767 0.3347 1497.2604 0.175844 -386.111258 -386.101642 -386.100698 -386.146317 34.012 -1818.641564 -1830.382257 -1841.644789 -1686.886637 15442 gdb_15443 OCCC1NC1CO 4.86890 0.847880 0.798110 3.0951 68.41 -0.2481 0.0693 0.3175 1440.4277 0.165036 -402.157643 -402.148324 -402.147380 -402.192694 32.807 -1699.144397 -1710.182281 -1720.851816 -1573.761824 15443 gdb_15444 OCCC1OC1CO 4.97278 0.858240 0.811040 2.1105 64.86 -0.2634 0.0716 0.3350 1411.0015 0.152107 -422.040050 -422.030805 -422.029861 -422.074955 32.178 -1637.624670 -1647.820436 -1657.896976 -1518.888045 15444 gdb_15445 OCCN1CC1CO 4.19902 1.122570 1.026360 3.8635 69.06 -0.2316 0.0595 0.2911 1189.5668 0.164747 -402.150526 -402.141522 -402.140578 -402.184607 32.359 -1694.678416 -1705.913964 -1716.583500 -1568.687159 15445 gdb_15446 O=C1C=CCC1C#C 3.32921 1.948290 1.328010 3.6369 69.73 -0.2388 -0.0521 0.1867 890.2489 0.106742 -345.402975 -345.395790 -345.394846 -345.434812 26.679 -1511.891319 -1519.826798 -1527.531354 -1418.483467 15446 gdb_15447 O=C1C=CCC1C#N 3.31963 1.978320 1.340430 5.9396 64.73 -0.2646 -0.0701 0.1945 864.2393 0.096537 -361.509758 -361.502961 -361.502017 -361.541352 24.549 -1430.294441 -1437.584213 -1444.695773 -1343.111478 15447 gdb_15448 [NH2+]=C1NC=C[C-]1C#N 3.65391 1.931960 1.267220 6.0434 67.78 -0.2050 0.0085 0.2135 880.7458 0.098282 -357.699323 -357.692259 -357.691315 -357.730461 26.371 -1388.373075 -1395.494675 -1402.606234 -1300.543778 15448 gdb_15449 N=C1NC=NC1C#C 3.32719 2.080950 1.402360 3.8449 66.02 -0.2420 -0.0133 0.2288 844.2164 0.095961 -357.620550 -357.613386 -357.612441 -357.652166 26.395 -1338.942309 -1346.001157 -1353.112089 -1251.412961 15449 gdb_15450 O=C1CC=CC1C#C 3.27420 1.950900 1.343370 2.6788 68.75 -0.2419 -0.0262 0.2157 889.9594 0.105948 -345.394512 -345.387213 -345.386269 -345.426651 27.056 -1506.580711 -1514.444653 -1522.149209 -1413.362366 15450 gdb_15451 O=C1CC=CC1C#N 3.28107 1.974520 1.351550 5.2657 63.59 -0.2683 -0.0461 0.2223 865.1991 0.095694 -361.500959 -361.494045 -361.493101 -361.532844 24.945 -1424.772990 -1431.989343 -1439.100903 -1337.772632 15451 gdb_15452 O=C1NC=CC1C#C 3.37366 2.011040 1.367890 3.4470 65.15 -0.2262 -0.0109 0.2153 856.7659 0.095240 -361.465430 -361.458289 -361.457345 -361.496941 26.627 -1402.478222 -1409.552131 -1416.663691 -1315.243176 15452 gdb_15453 O=C1NC=NC1C#C 3.37827 2.081310 1.404940 2.8166 61.00 -0.2510 -0.0267 0.2244 826.6979 0.084028 -377.524453 -377.517576 -377.516631 -377.555771 25.165 -1290.911515 -1297.261906 -1303.779842 -1209.932733 15453 gdb_15454 O=C1OC=NC1C#C 3.49034 2.074520 1.422040 1.5276 56.47 -0.2749 -0.0389 0.2360 807.3160 0.071644 -397.398621 -397.392021 -397.391077 -397.429749 23.769 -1224.221741 -1229.857399 -1235.782967 -1149.861297 15454 gdb_15455 N=C1OCC=C1C#C 3.90835 1.833130 1.257700 3.2036 71.43 -0.2438 -0.0499 0.1938 898.9612 0.095668 -361.452956 -361.446069 -361.445125 -361.484023 25.792 -1394.650675 -1401.883971 -1408.995531 -1307.137015 15455 gdb_15456 N=C1OCC=C1C#N 3.89365 1.851440 1.264750 5.8223 65.29 -0.2708 -0.0756 0.1952 874.1134 0.085346 -377.555466 -377.548940 -377.547995 -377.586356 23.710 -1310.372451 -1316.943098 -1323.461034 -1229.125096 15456 gdb_15457 C#CC1=CCCC1=O 3.71903 1.784230 1.223840 3.4682 74.11 -0.2421 -0.0551 0.1870 937.8158 0.106621 -345.414052 -345.406756 -345.405812 -345.445841 26.936 -1518.842236 -1526.708062 -1534.412617 -1425.404264 15457 gdb_15458 C1CC(=O)C(=C1)C#N 3.69556 1.802110 1.229640 6.3256 67.63 -0.2645 -0.0793 0.1853 913.2859 0.096360 -361.517562 -361.510642 -361.509698 -361.549155 24.808 -1435.191522 -1442.404110 -1449.515670 -1348.007931 15458 gdb_15459 C#CC1=CCNC1=O 3.82605 1.838870 1.251660 4.1605 70.03 -0.2477 -0.0467 0.2010 901.6501 0.095607 -361.479503 -361.472306 -361.471361 -361.511031 26.483 -1411.309157 -1418.347925 -1425.458857 -1324.084778 15459 gdb_15460 C1C=C(C(=O)N1)C#N 3.80646 1.856760 1.257790 7.1461 63.69 -0.2697 -0.0728 0.1970 877.3307 0.085396 -377.582470 -377.575682 -377.574738 -377.613715 24.311 -1327.317704 -1333.723944 -1340.242507 -1246.293115 15460 gdb_15461 C#CC1=CCOC1=O 3.96251 1.837350 1.265250 4.4943 66.08 -0.2613 -0.0623 0.1990 880.6369 0.083524 -381.355279 -381.348549 -381.347604 -381.386269 24.810 -1345.628417 -1352.071679 -1358.589615 -1264.804003 15461 gdb_15462 C1C=C(C(=O)O1)C#N 3.94143 1.854480 1.271180 6.1952 59.89 -0.2968 -0.0890 0.2078 856.6513 0.073217 -397.456447 -397.450083 -397.449139 -397.487254 22.708 -1260.508076 -1266.291827 -1272.217394 -1185.946202 15462 gdb_15463 N=C1OCCC1C#C 2.90738 2.053710 1.483110 3.0456 67.58 -0.2588 0.0152 0.2740 870.1087 0.119582 -362.646951 -362.639658 -362.638714 -362.678654 27.230 -1516.041664 -1524.797297 -1533.094848 -1415.556138 15463 gdb_15464 N=C1OCCC1C#N 2.92806 2.073410 1.480840 4.7291 62.63 -0.2796 -0.0052 0.2745 848.7388 0.109240 -378.753255 -378.746297 -378.745353 -378.784854 25.187 -1434.144209 -1442.220877 -1449.925433 -1339.970796 15464 gdb_15465 N=C1OCOC1C#C 3.06468 2.103640 1.491220 1.8862 60.31 -0.2711 0.0045 0.2756 830.2057 0.095425 -398.565154 -398.558086 -398.557142 -398.596762 25.620 -1328.380077 -1335.499167 -1342.610726 -1240.949876 15465 gdb_15466 N=C1OCOC1C#N 3.08715 2.124310 1.491960 3.7749 55.51 -0.2952 -0.0169 0.2783 808.6044 0.084935 -414.668519 -414.661758 -414.660814 -414.700014 23.705 -1244.638374 -1251.060928 -1257.579492 -1163.514638 15466 gdb_15467 O=C1CCCC1C#C 2.72924 2.043560 1.454730 2.7981 70.06 -0.2372 -0.0248 0.2125 898.7169 0.130123 -346.604398 -346.596788 -346.595844 -346.636606 28.516 -1637.943445 -1647.389338 -1656.279885 -1531.397436 15467 gdb_15468 O=C1CCCC1C#N 2.76831 2.050670 1.443450 4.8911 64.99 -0.2626 -0.0450 0.2175 879.8447 0.119844 -362.711135 -362.703891 -362.702947 -362.743214 26.419 -1556.317701 -1565.104082 -1573.401634 -1456.068119 15468 gdb_15469 O=C1CCNC1C#C 2.78851 2.070090 1.467040 2.2769 66.51 -0.2277 -0.0281 0.1996 875.7848 0.118817 -362.638567 -362.631066 -362.630122 -362.670718 27.840 -1510.780628 -1519.405739 -1527.703291 -1410.576226 15469 gdb_15470 O=C1CCNC1C#N 2.85253 2.066040 1.443130 5.3084 61.41 -0.2492 -0.0486 0.2006 860.1600 0.108418 -378.744363 -378.737194 -378.736250 -378.776416 25.874 -1428.564399 -1436.508663 -1444.213219 -1334.675875 15470 gdb_15471 O=C1CCOC1C#C 2.88147 2.087500 1.464040 2.0375 63.01 -0.2466 -0.0341 0.2125 858.0325 0.106078 -382.518871 -382.511516 -382.510572 -382.550881 26.887 -1447.941249 -1455.769424 -1463.473980 -1354.385933 15471 gdb_15472 O=C1CCOC1C#N 2.91732 2.098250 1.458840 4.3065 58.07 -0.2715 -0.0553 0.2162 838.1395 0.095641 -398.623173 -398.616146 -398.615201 -398.655040 24.936 -1364.787522 -1371.932339 -1379.043271 -1277.519845 15472 gdb_15473 O=C1CNCC1C#C 3.38767 1.801900 1.251600 2.3417 67.18 -0.2253 -0.0259 0.1994 935.3085 0.118906 -362.640720 -362.633239 -362.632295 -362.672729 27.863 -1512.131655 -1520.769317 -1529.066868 -1411.838147 15473 gdb_15474 O=C1CNCC1C#N 3.37571 1.825210 1.261700 5.0562 62.18 -0.2470 -0.0454 0.2015 909.1338 0.108635 -378.746915 -378.739802 -378.738858 -378.778734 25.792 -1430.165802 -1438.145206 -1445.849762 -1336.130441 15474 gdb_15475 O=C1COCC1C#C 2.85938 2.058940 1.459210 1.6546 63.54 -0.2436 -0.0367 0.2070 861.2785 0.106092 -382.517429 -382.510062 -382.509118 -382.549428 26.848 -1447.036382 -1454.857026 -1462.561582 -1353.474162 15475 gdb_15476 O=C1COCC1C#N 2.89263 2.069020 1.453330 4.2128 58.57 -0.2701 -0.0575 0.2125 841.2332 0.095810 -398.622686 -398.615701 -398.614757 -398.654483 24.763 -1364.481925 -1371.653098 -1378.764657 -1277.170323 15476 gdb_15477 O=C1NCCC1C#C 2.84136 2.065930 1.453580 3.8538 66.85 -0.2392 0.0200 0.2592 876.7411 0.119882 -362.674064 -362.666629 -362.665685 -362.705932 27.633 -1533.055315 -1541.721842 -1550.019394 -1432.673328 15477 gdb_15478 O=C1NCCC1C#N 2.86225 2.082490 1.452940 5.6463 61.88 -0.2633 -0.0003 0.2629 855.3736 0.109612 -378.780896 -378.773819 -378.772875 -378.812630 25.541 -1451.489185 -1459.491180 -1467.195736 -1357.400486 15478 gdb_15479 O=C1OCCC1C#C 2.92842 2.065170 1.484020 4.1601 62.67 -0.2605 -0.0003 0.2602 852.9365 0.107444 -382.548846 -382.541682 -382.540738 -382.580525 26.272 -1466.750832 -1474.698861 -1482.403416 -1372.987809 15479 gdb_15480 O=C1OCCC1C#N 2.95721 2.075940 1.477340 5.1799 57.82 -0.2893 -0.0216 0.2677 833.2778 0.097106 -398.653773 -398.646956 -398.646011 -398.685325 24.230 -1383.989297 -1391.265892 -1398.376824 -1296.523955 15480 gdb_15481 O=C1OCOC1C#C 3.09330 2.111320 1.490410 2.7539 55.59 -0.2752 -0.0124 0.2628 813.7372 0.083264 -418.465975 -418.459045 -418.458101 -418.497536 24.652 -1278.415301 -1284.732434 -1291.250997 -1197.693170 15481 gdb_15482 O=C1OCOC1C#N 3.12626 2.121750 1.485380 3.7113 50.91 -0.3044 -0.0350 0.2693 794.2072 0.072754 -434.567836 -434.561213 -434.560268 -434.599283 22.753 -1193.729823 -1199.350422 -1205.275362 -1119.313531 15482 gdb_15483 N=C1OCC=C1C=O 3.67730 1.807570 1.221160 3.5818 63.96 -0.2606 -0.0814 0.1792 908.7793 0.095932 -398.630400 -398.623555 -398.622611 -398.661746 24.550 -1369.322529 -1376.581554 -1383.693113 -1281.727921 15483 gdb_15484 C1CC(=O)C(=C1)C=O 3.68064 1.808440 1.230900 5.9847 66.80 -0.2383 -0.0752 0.1631 925.1347 0.106660 -382.586510 -382.579235 -382.578291 -382.618770 25.689 -1490.385331 -1498.263706 -1505.968262 -1396.986891 15484 gdb_15485 C1C=C(C(=O)N1)C=O 3.76533 1.873130 1.260700 6.7586 63.10 -0.2439 -0.0740 0.1699 887.9499 0.095701 -398.651897 -398.644748 -398.643804 -398.683811 25.167 -1382.812090 -1389.880352 -1396.991911 -1295.573907 15485 gdb_15486 C1C=C(C(=O)O1)C=O 3.88167 1.882120 1.277680 6.5407 59.15 -0.2635 -0.0880 0.1755 865.2604 0.083572 -418.527415 -418.520705 -418.519761 -418.558799 23.580 -1316.969454 -1323.424639 -1329.943202 -1236.136254 15486 gdb_15487 N=C1CC=CN1C=O 3.54121 1.967530 1.274700 1.9264 67.20 -0.2323 -0.0301 0.2023 890.8987 0.108329 -378.764074 -378.757209 -378.756265 -378.795387 25.355 -1440.933229 -1449.068256 -1456.772811 -1346.580348 15487 gdb_15488 N=C1CN=CN1C=O 3.56430 1.985960 1.285480 0.9920 62.55 -0.2644 -0.0470 0.2174 869.4691 0.096883 -394.821060 -394.814327 -394.813383 -394.852294 24.212 -1328.088286 -1335.416963 -1342.528523 -1240.063206 15488 gdb_15489 N=C1NC=NC1C=O 3.06151 2.273820 1.531930 4.2097 61.10 -0.2385 -0.0327 0.2058 800.1441 0.096030 -394.801350 -394.794237 -394.793293 -394.833352 25.130 -1315.720083 -1322.810307 -1329.921867 -1228.176930 15489 gdb_15490 N=CN1C=CCC1=O 3.56998 1.993340 1.289270 1.5243 67.73 -0.2273 -0.0216 0.2057 888.2401 0.108691 -378.772380 -378.765569 -378.764625 -378.803459 25.348 -1446.145319 -1454.314231 -1462.018786 -1351.645601 15490 gdb_15491 N=CN1C=NCC1=N 3.55447 2.011720 1.294950 1.6200 67.88 -0.2392 -0.0232 0.2160 884.6493 0.109762 -374.929137 -374.922313 -374.921369 -374.960323 25.017 -1383.636637 -1391.796764 -1399.501320 -1288.843873 15491 gdb_15492 N=CN1C=NCC1=O 3.59580 2.010410 1.299820 0.9560 62.79 -0.2610 -0.0344 0.2266 866.7110 0.097337 -394.829492 -394.822813 -394.821869 -394.860574 24.126 -1333.379441 -1340.742004 -1347.853564 -1245.258980 15492 gdb_15493 O=CC1C=CNC1=O 3.27649 2.013630 1.353520 3.3945 59.89 -0.2297 -0.0316 0.1980 851.9546 0.095274 -398.647659 -398.640596 -398.639652 -398.679467 25.332 -1380.152707 -1387.274934 -1394.386494 -1292.848008 15493 gdb_15494 O=CC1N=CNC1=O 3.48533 2.003620 1.356690 4.9643 56.54 -0.2582 -0.0443 0.2139 831.8383 0.083846 -414.705094 -414.698111 -414.697167 -414.737518 24.097 -1267.589515 -1273.872763 -1280.391326 -1187.048735 15494 gdb_15495 C1C=CN(C1=O)C=O 3.58084 1.987080 1.288060 3.3822 62.22 -0.2453 -0.0383 0.2070 869.5272 0.096147 -398.668608 -398.661919 -398.660975 -398.699663 24.435 -1393.298393 -1400.655309 -1407.766868 -1305.521179 15495 gdb_15496 C1C(=O)N(C=N1)C=O 3.60544 2.002720 1.297860 1.2221 57.50 -0.2744 -0.0531 0.2213 848.6012 0.084724 -414.724210 -414.717643 -414.716699 -414.755260 23.271 -1279.584977 -1286.129269 -1292.647832 -1198.182000 15496 gdb_15497 N=C1C=CCN1C=O 3.80812 1.991360 1.318340 6.0463 67.61 -0.2429 -0.0432 0.1997 867.8030 0.108550 -378.758684 -378.751808 -378.750864 -378.790024 25.095 -1437.550955 -1445.679080 -1453.383635 -1343.215017 15497 gdb_15498 N=CN1CC=CC1=O 3.85728 1.986610 1.322090 5.7733 67.28 -0.2395 -0.0428 0.1967 870.5936 0.108549 -378.761055 -378.754074 -378.753130 -378.792578 25.230 -1439.038779 -1447.101015 -1454.805570 -1344.817675 15498 gdb_15499 O=CC1CC=CC1=O 3.03812 2.058180 1.386240 3.1151 64.48 -0.2492 -0.0588 0.1905 863.5156 0.107015 -382.586161 -382.579153 -382.578209 -382.618018 25.253 -1490.166330 -1498.212250 -1505.916806 -1396.515004 15499 gdb_15500 C1C=CC(=O)N1C=O 3.87373 1.996690 1.328490 6.4455 62.18 -0.2501 -0.0559 0.1942 848.8313 0.096204 -398.661070 -398.654296 -398.653352 -398.692332 24.248 -1388.568230 -1395.871808 -1402.983367 -1300.920911 15500 gdb_15501 N=C1CCCN1C=O 3.64280 1.891290 1.290280 5.0653 67.04 -0.2473 -0.0221 0.2252 916.7054 0.132909 -379.971871 -379.964704 -379.963760 -380.003433 26.482 -1570.985097 -1580.707721 -1589.598269 -1463.417504 15501 gdb_15502 N=C1NCCN1C=O 3.67824 1.920980 1.296540 6.3959 64.95 -0.2377 -0.0019 0.2358 896.3309 0.121198 -396.014622 -396.007396 -396.006452 -396.046415 26.231 -1449.207563 -1458.003984 -1466.301535 -1348.162298 15502 gdb_15503 N=C1OCCC1C=O 2.97120 2.053000 1.450220 2.2022 62.40 -0.2624 -0.0367 0.2257 863.2148 0.119687 -399.830242 -399.822972 -399.822028 -399.862504 25.949 -1494.382563 -1503.152001 -1511.449553 -1393.991791 15503 gdb_15504 N=C1OCCN1C=O 3.72151 1.943730 1.313560 5.9560 60.94 -0.2545 -0.0115 0.2430 874.1128 0.108574 -415.893585 -415.886491 -415.885547 -415.925434 25.067 -1385.526694 -1393.517394 -1401.221949 -1291.254135 15504 gdb_15505 N=C1OCOC1C=O 3.07834 2.164770 1.538400 1.4332 55.46 -0.2610 -0.0442 0.2168 804.7198 0.095410 -435.746332 -435.739300 -435.738356 -435.778237 24.461 -1305.395050 -1312.536102 -1319.647662 -1217.895195 15505 gdb_15506 N=CN1CCCC1=O 3.63444 1.871030 1.275830 5.3313 68.32 -0.2352 -0.0135 0.2217 930.8925 0.132345 -379.965709 -379.958235 -379.957291 -379.997940 26.889 -1567.118386 -1576.648365 -1585.538913 -1459.970597 15506 gdb_15507 N=CN1CCNC1=O 3.72990 1.921800 1.298000 5.8017 65.06 -0.2388 0.0044 0.2432 899.6071 0.121499 -396.023739 -396.016397 -396.015453 -396.055768 26.200 -1454.928562 -1463.652192 -1471.949744 -1354.031390 15507 gdb_15508 N=CN1CCOC1=N 3.50108 1.949620 1.276810 2.0723 65.98 -0.2343 0.0052 0.2395 907.6659 0.121499 -396.008845 -396.001624 -396.000680 -396.040737 25.920 -1445.582443 -1454.382002 -1462.679553 -1344.599302 15508 gdb_15509 N=CN1CCOC1=O 3.80522 1.942840 1.315190 6.3979 60.74 -0.2554 -0.0073 0.2481 877.0883 0.108874 -415.900054 -415.892848 -415.891904 -415.932153 25.005 -1389.586050 -1397.506469 -1405.211024 -1295.470368 15509 gdb_15510 O=CC1CCNC1=O 3.05456 1.946830 1.300510 3.9067 61.92 -0.2484 -0.0269 0.2215 907.7267 0.119944 -399.856998 -399.849588 -399.848644 -399.889402 26.342 -1511.172194 -1519.853781 -1528.151332 -1410.870528 15510 gdb_15511 O=CC1CCOC1=O 3.18971 1.934120 1.309970 3.5785 57.81 -0.2674 -0.0386 0.2287 887.2071 0.107409 -419.731410 -419.724251 -419.723307 -419.763645 25.070 -1444.635532 -1452.586071 -1460.290627 -1350.965381 15511 gdb_15512 O=C[C-]1[NH2+]CCC1=O 3.35219 1.789570 1.204950 10.5654 68.35 -0.2003 -0.0069 0.1934 952.1562 0.120260 -399.786072 -399.778746 -399.777801 -399.818042 26.393 -1466.665491 -1475.399788 -1483.696712 -1366.091486 15512 gdb_15513 O=CC1OCCC1=O 2.90041 2.133660 1.483550 1.9881 58.47 -0.2471 -0.0540 0.1931 838.5750 0.106074 -419.699857 -419.692608 -419.691664 -419.731956 25.673 -1424.835741 -1432.729804 -1440.434359 -1331.080248 15513 gdb_15514 O=CC1OCOC1=O 3.10616 2.159300 1.532360 1.6670 50.92 -0.2688 -0.0558 0.2131 790.2662 0.083170 -455.646303 -455.639403 -455.638459 -455.678186 23.518 -1254.896891 -1261.232222 -1267.750785 -1174.120795 15514 gdb_15515 C1CC(=O)N(C1)C=O 3.64677 1.879670 1.282880 6.0316 63.15 -0.2465 -0.0309 0.2155 908.3714 0.119930 -399.865565 -399.858299 -399.857355 -399.897488 25.966 -1516.548063 -1525.320012 -1533.617563 -1415.944566 15515 gdb_15516 C1CN(C(=O)N1)C=O 3.73513 1.931940 1.304750 6.7100 60.06 -0.2502 -0.0112 0.2390 877.4547 0.109155 -415.924733 -415.917589 -415.916645 -415.956506 25.260 -1405.072345 -1413.031669 -1420.736224 -1310.752094 15516 gdb_15517 C1COC(=O)N1C=O 3.81405 1.952510 1.322220 6.6795 55.87 -0.2680 -0.0253 0.2427 855.1001 0.096564 -435.799883 -435.792902 -435.791958 -435.831677 24.024 -1338.998784 -1346.171840 -1353.283399 -1251.429276 15517 gdb_15518 CC1=C(CCC1)C#C 3.14595 1.774160 1.172270 0.8858 84.57 -0.2150 -0.0088 0.2063 1033.9859 0.153292 -310.669635 -310.661349 -310.660405 -310.702076 31.045 -1815.213482 -1826.012912 -1836.089451 -1695.698745 15518 gdb_15519 CC1=C(CCC1)C#N 3.15369 1.793290 1.181670 4.5943 77.82 -0.2485 -0.0320 0.2165 1006.2219 0.143221 -326.776730 -326.768837 -326.767893 -326.808996 28.808 -1733.812387 -1743.969248 -1753.452791 -1620.565210 15519 gdb_15520 CC1=C(COC1)C#C 3.23575 1.799180 1.181800 1.5907 77.39 -0.2238 -0.0197 0.2041 990.1591 0.129014 -346.585453 -346.577227 -346.576283 -346.618250 29.478 -1626.055287 -1635.114634 -1644.005182 -1519.878881 15520 gdb_15521 CC1=C(COC1)C#N 3.24338 1.817620 1.190780 3.4976 70.92 -0.2517 -0.0441 0.2075 962.9764 0.118861 -362.690501 -362.682645 -362.681701 -362.723216 27.286 -1543.369681 -1551.772026 -1560.069578 -1443.519194 15521 gdb_15522 CC1=C(CCC1)C=O 2.91969 1.798240 1.149360 3.7971 78.01 -0.2411 -0.0484 0.1927 1039.5274 0.153740 -347.846684 -347.838562 -347.837618 -347.879249 29.615 -1789.637470 -1800.539184 -1810.615724 -1669.944521 15522 gdb_15523 CC1=C(CCN1)C=O 3.06038 1.805100 1.164190 5.5144 76.78 -0.2029 -0.0253 0.1776 1009.2036 0.142827 -363.900517 -363.892472 -363.891528 -363.933003 29.137 -1674.813991 -1684.874843 -1694.358386 -1561.448842 15523 gdb_15524 CC1=C(COC1)C=O 3.01040 1.827860 1.161940 3.8197 71.08 -0.2438 -0.0604 0.1834 994.4554 0.129349 -383.761806 -383.753708 -383.752764 -383.794802 28.111 -1600.042528 -1609.181570 -1618.072117 -1493.734974 15524 gdb_15525 C1CC(=C(C1)N)C=O 3.05917 1.792450 1.161230 5.4592 75.67 -0.2099 -0.0275 0.1824 1007.4273 0.143114 -363.903562 -363.895607 -363.894663 -363.935742 29.556 -1676.724756 -1686.842083 -1696.325627 -1563.167590 15525 gdb_15526 C1C(=C(CO1)N)C=O 3.15686 1.819080 1.172210 5.4604 68.68 -0.2225 -0.0392 0.1833 963.7402 0.118814 -399.817095 -399.809212 -399.808268 -399.849663 27.984 -1486.132702 -1494.517478 -1502.815029 -1385.933948 15526 gdb_15527 CC1=CCCC1C#C 3.01424 1.864280 1.231760 0.5948 79.93 -0.2337 0.0258 0.2596 1002.2536 0.153276 -310.657529 -310.649354 -310.648410 -310.689920 30.878 -1807.616858 -1818.485941 -1828.562481 -1688.070746 15527 gdb_15528 CC1=CCCC1C#N 3.00779 1.892730 1.243360 4.0254 74.61 -0.2514 0.0084 0.2598 975.0785 0.143112 -326.766596 -326.758779 -326.757835 -326.798867 28.731 -1727.453211 -1737.657762 -1747.141306 -1614.209172 15528 gdb_15529 CC1=CCNC1C#N 2.98146 1.966870 1.286620 4.7109 71.09 -0.2355 0.0047 0.2402 941.6864 0.131354 -342.801253 -342.793435 -342.792491 -342.833604 28.348 -1600.596619 -1609.911363 -1618.801910 -1493.780154 15529 gdb_15530 CC1=CCOC1C#C 2.82414 2.057560 1.340120 1.9053 72.62 -0.2392 0.0141 0.2533 932.3835 0.129000 -346.573196 -346.565173 -346.564229 -346.605751 29.305 -1618.363909 -1627.550641 -1636.441188 -1512.035646 15530 gdb_15531 CC1=CCOC1C#N 2.81191 2.094880 1.356760 4.4495 67.39 -0.2594 -0.0054 0.2540 905.6746 0.118746 -362.680109 -362.672451 -362.671507 -362.712411 27.259 -1536.848607 -1545.375199 -1553.672751 -1436.738959 15531 gdb_15532 CC1=CCCC1C=O 2.85421 1.881490 1.277960 2.6272 74.71 -0.2313 -0.0252 0.2060 983.1857 0.153257 -347.836434 -347.828181 -347.827237 -347.869772 29.676 -1783.205503 -1794.025013 -1804.101553 -1663.997618 15532 gdb_15533 CC1=CCCN1C=O 3.44022 1.904710 1.259980 3.4154 73.88 -0.2063 0.0032 0.2095 951.0106 0.142954 -363.907723 -363.899854 -363.898909 -363.940245 28.497 -1679.335821 -1689.507114 -1698.990030 -1565.993263 15533 gdb_15534 CC1=CCOC1C=O 2.70690 2.131190 1.400080 3.5357 67.68 -0.2286 -0.0272 0.2014 908.9344 0.128926 -383.751057 -383.743118 -383.742174 -383.783877 28.039 -1593.297434 -1602.536249 -1611.426797 -1486.879438 15534 gdb_15535 CC1=NCCN1C=O 3.52222 1.941510 1.281330 2.8498 68.74 -0.2391 -0.0150 0.2241 921.6476 0.131470 -379.970592 -379.962791 -379.961847 -380.003545 27.421 -1570.182513 -1579.507296 -1588.397844 -1463.487785 15535 gdb_15536 C1CN(C(=N1)N)C=O 3.74192 1.961460 1.314090 2.0778 65.20 -0.2201 -0.0099 0.2102 884.7578 0.121208 -396.031822 -396.024464 -396.023520 -396.063675 26.807 -1460.000717 -1468.714307 -1477.011859 -1358.993104 15536 gdb_15537 CC1C=CCC1C#C 3.44438 1.775120 1.312600 0.6034 78.40 -0.2429 0.0210 0.2639 960.4500 0.153629 -310.650675 -310.642725 -310.641781 -310.682714 30.563 -1803.315911 -1814.326184 -1824.402724 -1683.548916 15537 gdb_15538 CC1C=CCC1C#N 3.43577 1.806530 1.326440 3.9913 73.10 -0.2586 0.0062 0.2647 932.2969 0.143462 -326.759840 -326.752252 -326.751308 -326.791728 28.429 -1723.213760 -1733.562011 -1743.045554 -1609.729385 15538 gdb_15539 CC1N=CNC1C#N 3.01749 2.132090 1.462770 2.7730 65.58 -0.2477 -0.0028 0.2449 854.4623 0.120609 -358.867970 -358.860597 -358.859652 -358.899786 26.928 -1493.857966 -1502.562770 -1510.859694 -1393.083158 15539 gdb_15540 CC1N=COC1C#C 3.31210 2.013340 1.406370 1.3694 66.87 -0.2543 0.0135 0.2678 872.5630 0.118412 -362.640482 -362.632871 -362.631927 -362.673167 27.789 -1511.982308 -1520.538393 -1528.835945 -1412.112996 15540 gdb_15541 CC1N=COC1C#N 3.27278 2.070010 1.432080 2.7881 61.77 -0.2768 -0.0078 0.2690 843.5182 0.108053 -378.745125 -378.737891 -378.736947 -378.777289 25.774 -1429.042561 -1436.946037 -1444.650592 -1335.223690 15541 gdb_15542 CN1C=NCC1C#N 2.97736 2.124130 1.438440 3.5537 66.37 -0.2322 0.0018 0.2340 866.2825 0.120336 -358.860117 -358.852514 -358.851570 -358.892387 26.696 -1488.930137 -1497.490615 -1505.788167 -1388.440219 15542 gdb_15543 OC1C=CCC1C#C 2.85461 2.133010 1.481680 1.6671 70.64 -0.2503 0.0120 0.2623 873.1817 0.130311 -346.576534 -346.568979 -346.568035 -346.608240 29.037 -1620.458534 -1629.938940 -1638.829487 -1513.597516 15543 gdb_15544 OC1C=CCC1C#N 2.87314 2.166780 1.492740 3.9010 65.57 -0.2670 -0.0053 0.2618 848.9116 0.120017 -362.684578 -362.677339 -362.676394 -362.716247 26.990 -1539.652945 -1548.442463 -1556.739387 -1439.146083 15544 gdb_15545 CC1C=CCC1C=O 2.96203 1.916590 1.319250 2.7748 73.02 -0.2369 -0.0197 0.2172 952.8754 0.153494 -347.827155 -347.819179 -347.818235 -347.859968 29.386 -1777.382847 -1788.376177 -1798.452717 -1657.845520 15545 gdb_15546 CC1C=CCN1C=O 3.28675 1.845580 1.277560 4.0551 71.03 -0.2362 0.0055 0.2418 952.2258 0.142844 -363.901392 -363.893710 -363.892766 -363.933608 28.204 -1675.363061 -1685.651699 -1695.135242 -1561.828485 15546 gdb_15547 CC1N=COC1C=O 2.98000 2.178400 1.513600 2.5744 61.64 -0.2524 -0.0361 0.2163 840.3228 0.118549 -399.817354 -399.809882 -399.808938 -399.849952 26.447 -1486.295227 -1494.937909 -1503.235460 -1386.115298 15547 gdb_15548 OC1C=CCC1C=O 3.14891 1.964280 1.412520 2.5409 65.62 -0.2503 -0.0184 0.2319 882.4652 0.130408 -383.756148 -383.748573 -383.747629 -383.788552 27.803 -1596.492083 -1605.959311 -1614.849858 -1489.813043 15548 gdb_15549 CC1CC=CC1C#C 2.78484 2.046770 1.396860 0.6802 78.12 -0.2446 0.0170 0.2616 939.4181 0.153520 -310.649626 -310.641641 -310.640696 -310.681780 30.598 -1802.657654 -1813.645965 -1823.721877 -1682.962823 15549 gdb_15550 CC1CC=CC1C#N 2.80870 2.075300 1.408890 4.0457 72.80 -0.2645 -0.0017 0.2628 913.2113 0.143404 -326.758940 -326.751348 -326.750404 -326.790903 28.417 -1722.649002 -1732.994743 -1742.478286 -1609.211690 15550 gdb_15551 CC1NC=NC1C#N 3.57698 1.906750 1.398120 5.5928 65.37 -0.2453 0.0047 0.2500 868.3130 0.120667 -358.867797 -358.860481 -358.859537 -358.899505 26.869 -1493.749406 -1502.489979 -1510.787531 -1392.906828 15551 gdb_15552 CC1OC=NC1C#C 3.26131 2.030800 1.414830 1.8480 66.47 -0.2568 0.0128 0.2696 870.4887 0.118492 -362.641533 -362.633939 -362.632995 -362.674016 27.776 -1512.641820 -1521.208573 -1529.506124 -1412.645751 15552 gdb_15553 CC1OC=NC1C#N 3.29816 2.056560 1.429430 4.0783 61.40 -0.2772 -0.0072 0.2700 843.7163 0.108183 -378.748140 -378.740910 -378.739966 -378.780396 25.703 -1430.934501 -1438.840486 -1446.545042 -1337.173361 15553 gdb_15554 CN1CC=CC1C#N 3.18110 1.921610 1.304540 4.5108 70.69 -0.2281 -0.0039 0.2242 929.4873 0.131012 -342.789437 -342.781822 -342.780878 -342.821507 27.736 -1593.181973 -1602.624101 -1611.514648 -1486.189178 15554 gdb_15555 OC1CC=CC1C#C 3.72598 1.803510 1.378460 1.2317 71.73 -0.2485 0.0160 0.2645 901.1799 0.130052 -346.576939 -346.569377 -346.568433 -346.608582 29.064 -1620.712675 -1630.188688 -1639.079236 -1513.812124 15555 gdb_15556 OC1CC=CC1C#N 3.67248 1.808670 1.378520 4.8088 66.28 -0.2740 -0.0081 0.2659 882.2804 0.119701 -362.682914 -362.675640 -362.674696 -362.714587 27.131 -1538.608770 -1547.376326 -1555.673877 -1438.104418 15556 gdb_15557 CC1CC=CC1C=O 2.91163 1.888970 1.291880 2.9236 73.24 -0.2365 -0.0277 0.2088 967.3825 0.153687 -347.827700 -347.819762 -347.818817 -347.860409 29.334 -1777.724839 -1788.742015 -1798.817927 -1658.122251 15557 gdb_15558 CC1CC=CN1C=O 3.38717 1.793590 1.288480 3.9415 73.01 -0.2111 -0.0011 0.2100 953.8901 0.143009 -363.904886 -363.897226 -363.896282 -363.937109 28.248 -1677.555578 -1687.858020 -1697.341564 -1564.025394 15558 gdb_15559 CC1CN=CN1C=O 3.36703 1.835710 1.289340 3.7836 68.01 -0.2445 -0.0217 0.2228 933.6070 0.131673 -379.964194 -379.956638 -379.955694 -379.996460 27.100 -1566.167710 -1575.646234 -1584.536781 -1459.041884 15559 gdb_15560 CC1OC=NC1C=O 3.51143 1.933600 1.366740 1.6922 61.00 -0.2474 -0.0350 0.2124 871.2910 0.118415 -399.821330 -399.813774 -399.812830 -399.854092 26.636 -1488.790203 -1497.380174 -1505.677725 -1388.713185 15560 gdb_15561 CN1CC=CC1C=O 3.20872 1.785720 1.238690 3.0306 71.21 -0.2146 -0.0287 0.1859 974.3900 0.141243 -363.863508 -363.855485 -363.854541 -363.896603 28.668 -1651.590510 -1661.665167 -1671.148711 -1538.607515 15561 gdb_15562 OC1CC=CC1C=O 3.41711 1.862600 1.426970 2.7627 65.75 -0.2469 -0.0191 0.2278 882.6053 0.130136 -383.754903 -383.747380 -383.746436 -383.787050 27.808 -1595.710834 -1605.210693 -1614.101240 -1488.870524 15562 gdb_15563 CC1CCC=C1C#C 3.28404 1.752420 1.199610 0.7059 83.19 -0.2235 -0.0144 0.2091 1016.5139 0.153576 -310.662737 -310.654668 -310.653724 -310.694951 30.746 -1810.884925 -1821.820524 -1831.897064 -1691.227744 15563 gdb_15564 CC1CCC=C1C#N 3.26551 1.771470 1.206380 4.4381 76.67 -0.2587 -0.0390 0.2197 991.1301 0.143462 -326.769062 -326.761371 -326.760427 -326.801123 28.536 -1729.000648 -1739.284266 -1748.767809 -1615.624832 15564 gdb_15565 CC1OCC=C1C#C 3.54596 1.744000 1.241600 1.1194 76.22 -0.2299 -0.0252 0.2048 963.6335 0.129226 -346.582865 -346.574940 -346.573995 -346.615228 29.251 -1624.431293 -1633.679521 -1642.569441 -1517.982549 15565 gdb_15566 CC1OCC=C1C#N 3.52469 1.761780 1.246570 3.1430 69.99 -0.2566 -0.0510 0.2055 939.1771 0.119014 -362.687266 -362.679709 -362.678765 -362.719490 27.085 -1541.339689 -1549.929660 -1558.227211 -1441.181095 15566 gdb_15567 CN1CCN=C1C#N 3.50152 1.914430 1.273700 5.0063 69.40 -0.2330 -0.0457 0.1873 918.2407 0.120283 -358.861842 -358.854235 -358.853291 -358.893890 26.826 -1490.012590 -1498.570558 -1506.868110 -1389.383365 15567 gdb_15568 OC1CCC=C1C#C 3.51403 1.688400 1.256780 1.8618 76.11 -0.2339 -0.0232 0.2107 966.1721 0.130043 -346.586137 -346.578259 -346.577315 -346.618375 29.540 -1626.484503 -1635.762223 -1644.652771 -1519.957320 15568 gdb_15569 OC1CCC=C1C#N 3.42033 1.783530 1.227780 3.8378 69.69 -0.2683 -0.0452 0.2231 943.6968 0.119896 -362.692472 -362.685012 -362.684068 -362.724461 27.276 -1544.606501 -1553.257340 -1561.554891 -1444.300442 15569 gdb_15570 CC1CCC=C1C=O 3.32464 1.723540 1.269960 3.3064 76.09 -0.2472 -0.0534 0.1938 985.3559 0.154080 -347.840939 -347.833006 -347.832062 -347.873361 29.246 -1786.032431 -1797.052744 -1807.129284 -1666.249748 15570 gdb_15571 CC1CNC=C1C=O 3.34432 1.799340 1.230110 5.2737 75.40 -0.2076 -0.0282 0.1794 967.9893 0.143227 -363.893788 -363.885997 -363.885053 -363.925950 28.756 -1670.591483 -1680.811722 -1690.295265 -1557.023021 15571 gdb_15572 CC1OCC=C1C=O 3.47289 1.791130 1.267100 2.9567 69.64 -0.2470 -0.0653 0.1817 941.3952 0.129615 -383.760532 -383.752754 -383.751810 -383.792996 27.825 -1599.243082 -1608.582926 -1617.473473 -1492.601693 15572 gdb_15573 CN1CCN=C1C=O 3.48413 1.907300 1.268420 2.8247 69.28 -0.2199 -0.0659 0.1541 931.8041 0.131191 -379.938689 -379.930901 -379.929956 -379.971033 27.483 -1550.163093 -1559.496034 -1568.385954 -1443.086212 15573 gdb_15574 OC1CCC=C1C=O 3.51712 1.823510 1.258840 3.5892 69.35 -0.2551 -0.0657 0.1894 936.3154 0.130974 -383.768172 -383.760774 -383.759830 -383.799967 27.525 -1604.037251 -1613.615548 -1622.506096 -1496.976058 15574 gdb_15575 OC1CNC=C1C=O 3.62460 1.848890 1.284100 5.1878 68.47 -0.2167 -0.0386 0.1781 902.4347 0.120038 -399.821603 -399.814226 -399.813281 -399.853482 27.090 -1488.961513 -1497.663808 -1505.960732 -1388.330405 15575 gdb_15576 CC1CCCC1C#C 2.39875 2.105590 1.458950 0.6564 79.37 -0.2561 0.0501 0.3062 968.7242 0.177434 -311.858601 -311.850125 -311.849181 -311.891534 32.120 -1933.448728 -1945.906037 -1957.168568 -1800.871764 15576 gdb_15577 CC1CCCC1C#N 2.42978 2.119610 1.463430 3.9739 74.21 -0.3079 0.0317 0.3395 945.8780 0.167267 -327.968104 -327.959965 -327.959021 -328.001013 30.003 -1853.558675 -1865.338273 -1876.007809 -1727.344024 15577 gdb_15578 CC1CCNC1C#N 2.81513 1.963360 1.353830 4.7669 71.29 -0.2365 0.0336 0.2701 949.1863 0.155592 -344.004242 -343.996208 -343.995264 -344.037063 29.657 -1727.631423 -1738.587731 -1748.664270 -1607.738926 15578 gdb_15579 CC1CCOC1C#C 2.53785 2.136800 1.462750 1.6959 72.44 -0.2515 0.0398 0.2913 927.4742 0.153356 -347.777354 -347.769065 -347.768121 -347.810405 30.534 -1746.132271 -1756.929191 -1767.005731 -1626.744291 15579 gdb_15580 CC1CCOC1C#N 2.58988 2.144860 1.464930 4.1798 67.43 -0.2750 0.0205 0.2955 904.5739 0.143098 -363.884885 -363.876985 -363.876041 -363.917455 28.523 -1665.004770 -1675.156611 -1684.640154 -1551.692333 15580 gdb_15581 CC1COCC1C#C 3.22579 1.776010 1.261150 1.0645 72.74 -0.2530 0.0486 0.3016 977.3887 0.153844 -347.776323 -347.768206 -347.767261 -347.809322 30.326 -1745.485309 -1756.390161 -1766.466073 -1626.064699 15581 gdb_15582 CC1COCC1C#N 3.17334 1.824290 1.278220 3.0149 67.62 -0.2738 0.0279 0.3017 947.9999 0.143527 -363.884577 -363.876758 -363.875814 -363.918343 28.271 -1664.811497 -1675.014166 -1684.497710 -1552.249561 15582 gdb_15583 CC1OCCC1C#C 3.44840 1.721940 1.279500 1.0737 73.35 -0.2472 0.0498 0.2970 973.2442 0.153352 -347.780583 -347.772366 -347.771422 -347.813707 30.581 -1748.158498 -1759.000598 -1769.077138 -1628.816326 15583 gdb_15584 CC1OCCC1C#N 2.78856 2.041940 1.416020 4.1290 68.07 -0.2691 0.0265 0.2956 914.3830 0.143277 -363.889310 -363.881440 -363.880496 -363.922518 28.340 -1667.781498 -1677.952163 -1687.435707 -1554.869411 15584 gdb_15585 CC1OCOC1C#C 2.81643 2.115350 1.459820 1.1988 66.11 -0.2540 0.0327 0.2867 887.2690 0.129328 -383.702954 -383.694943 -383.693999 -383.735774 28.883 -1563.112369 -1572.306003 -1581.196551 -1456.694373 15585 gdb_15586 CC1OCOC1C#N 2.84780 2.143920 1.471760 3.9069 61.06 -0.2797 0.0123 0.2919 861.6633 0.118998 -399.809188 -399.801545 -399.800601 -399.841616 26.894 -1481.170989 -1489.706366 -1498.003918 -1380.884383 15586 gdb_15587 CN1CCCC1C#N 3.07927 1.750010 1.445550 4.6555 71.15 -0.2331 0.0268 0.2600 941.3934 0.155484 -343.994650 -343.986623 -343.985679 -344.028112 29.120 -1721.612357 -1732.573057 -1742.649596 -1602.122093 15587 gdb_15588 NC1CCNC1C#N 2.89754 1.968620 1.365500 4.1344 67.71 -0.2355 0.0296 0.2651 921.8732 0.144901 -360.049144 -360.041279 -360.040335 -360.081837 29.144 -1607.203661 -1617.376837 -1626.860381 -1493.608217 15588 gdb_15589 NC1CCOC1C#N 2.64223 2.156270 1.487090 3.2130 63.76 -0.2524 0.0145 0.2669 875.5344 0.132346 -379.928942 -379.921202 -379.920258 -379.961395 28.046 -1544.046763 -1553.409825 -1562.300372 -1437.038281 15589 gdb_15590 NC1COCC1C#N 3.66482 1.714790 1.326030 3.4561 64.69 -0.2581 0.0264 0.2845 913.8817 0.132692 -379.928435 -379.920787 -379.919843 -379.960806 27.734 -1543.728616 -1553.149408 -1562.039956 -1436.668678 15590 gdb_15591 OC1CCCC1C#C 2.51261 2.111820 1.500920 1.5092 71.97 -0.2530 0.0412 0.2942 914.5252 0.154118 -347.784916 -347.776750 -347.775806 -347.818116 30.671 -1750.877494 -1761.751598 -1771.828137 -1631.583013 15591 gdb_15592 OC1CCCC1C#N 2.68299 2.042800 1.446050 3.6230 67.06 -0.2754 0.0237 0.2991 905.2598 0.143850 -363.893031 -363.885248 -363.884304 -363.925898 28.646 -1670.116459 -1680.341718 -1689.825261 -1556.990391 15592 gdb_15593 OC1CCNC1C#N 3.56621 1.801000 1.403620 4.4936 64.33 -0.2443 0.0239 0.2683 889.8251 0.132379 -379.929076 -379.921474 -379.920530 -379.961343 28.067 -1544.130849 -1553.580507 -1562.471055 -1437.005650 15593 gdb_15594 OC1CCOC1C#C 2.70259 2.125410 1.492510 1.2625 65.28 -0.2563 0.0260 0.2823 875.8988 0.129986 -383.702137 -383.694221 -383.693277 -383.735026 29.096 -1562.599694 -1571.852942 -1580.743489 -1456.224996 15594 gdb_15595 OC1CCOC1C#N 3.56793 1.860690 1.435850 3.8996 61.07 -0.2760 0.0087 0.2847 862.2842 0.119668 -399.808868 -399.801464 -399.800520 -399.840878 26.982 -1480.970186 -1489.655538 -1497.953089 -1380.421281 15595 gdb_15596 OC1COCC1C#C 3.57955 1.751250 1.380270 1.3205 66.07 -0.2480 0.0426 0.2906 905.4305 0.130203 -383.700503 -383.692695 -383.691751 -383.732959 28.982 -1561.574344 -1570.895363 -1579.785910 -1454.927935 15596 gdb_15597 OC1COCC1C#N 3.57747 1.783480 1.398990 4.2800 61.04 -0.2725 0.0231 0.2956 876.3661 0.120091 -399.808016 -399.800663 -399.799719 -399.840083 26.757 -1480.435548 -1489.152903 -1497.450455 -1379.922411 15597 gdb_15598 CC1CCCC1C=O 2.92990 1.736550 1.211200 2.8983 74.92 -0.2434 -0.0178 0.2256 1036.2677 0.177493 -349.035165 -349.026806 -349.025862 -349.068720 30.891 -1907.568374 -1920.098474 -1931.361005 -1775.125697 15598 gdb_15599 CC1CCCN1C=O 3.20827 1.708620 1.270340 4.2150 72.53 -0.2356 0.0299 0.2655 1000.4325 0.167009 -365.109928 -365.101874 -365.100929 -365.142670 29.673 -1805.878658 -1817.710968 -1828.379876 -1679.303190 15599 gdb_15600 CC1CCOC1C=O 2.45629 2.253780 1.549950 3.1229 67.35 -0.2367 -0.0265 0.2102 897.1507 0.153522 -384.954483 -384.946382 -384.945438 -384.987323 29.217 -1720.606460 -1731.520724 -1741.597264 -1600.830052 15600 gdb_15601 CC1COCC1C=O 2.79211 1.914720 1.339310 2.3670 67.70 -0.2451 -0.0249 0.2202 951.0900 0.153427 -384.953142 -384.944847 -384.943903 -384.986847 29.316 -1719.764971 -1730.557498 -1740.634037 -1600.531358 15601 gdb_15602 CC1OCCC1C=O 3.02174 1.810040 1.267390 2.3749 68.34 -0.2460 -0.0231 0.2229 975.3223 0.153497 -384.958762 -384.950589 -384.949645 -384.992448 29.295 -1723.291571 -1734.160655 -1744.237194 -1604.046036 15602 gdb_15603 CC1OCOC1C=O 2.63557 2.279330 1.575050 3.1121 60.94 -0.2477 -0.0318 0.2159 852.2291 0.129369 -420.879908 -420.872004 -420.871059 -420.912798 27.618 -1537.476744 -1546.736894 -1555.626814 -1430.846649 15603 gdb_15604 OC1CCCC1C=O 3.51824 1.560460 1.286880 3.8055 68.07 -0.2396 -0.0136 0.2259 984.4185 0.153984 -384.961524 -384.953345 -384.952401 -384.995145 29.630 -1725.024751 -1735.890069 -1745.966609 -1605.738428 15604 gdb_15605 OC1CCOC1C=O 2.92425 2.067850 1.493390 1.9742 60.12 -0.2508 -0.0456 0.2052 861.2282 0.130400 -420.881986 -420.874402 -420.873458 -420.914483 27.535 -1538.780707 -1548.241661 -1557.132208 -1431.904002 15605 gdb_15606 OC1COCC1C=O 3.62245 1.582950 1.291790 2.9326 61.41 -0.2495 -0.0259 0.2237 943.1315 0.129850 -420.877531 -420.869465 -420.868521 -420.911127 28.052 -1535.985155 -1545.143649 -1554.034196 -1429.798082 15606 gdb_15607 CN=C1C(=O)C=CN1 3.60017 1.904550 1.256000 5.9023 69.62 -0.2290 -0.0735 0.1556 918.8508 0.107255 -378.748958 -378.741391 -378.740447 -378.781234 26.901 -1431.447803 -1439.142318 -1446.846874 -1337.699213 15607 gdb_15608 CN=C1CN=CN1C 3.21394 1.949820 1.241690 1.2984 73.07 -0.2147 0.0000 0.2146 973.0350 0.142372 -360.065321 -360.056806 -360.055861 -360.099523 29.080 -1617.354874 -1627.120169 -1636.603085 -1504.706341 15608 gdb_15609 CN=C1NC=NC1C 3.48334 1.812960 1.271470 3.0644 72.37 -0.2255 -0.0042 0.2213 969.3304 0.142410 -360.068929 -360.060544 -360.059600 -360.102054 29.693 -1619.618927 -1629.465798 -1638.949342 -1506.294566 15609 gdb_15610 CN=C1OCC=C1C 3.08277 1.962380 1.226430 2.5989 75.31 -0.2299 -0.0189 0.2110 991.8052 0.141599 -363.893247 -363.884835 -363.883891 -363.927494 29.309 -1670.252000 -1680.082556 -1689.566100 -1557.991895 15610 gdb_15611 CN=C1C(=O)CCN1 3.31922 1.837850 1.214420 5.2910 69.60 -0.2311 -0.0498 0.1813 977.0137 0.130833 -379.948050 -379.940080 -379.939136 -379.980720 28.367 -1556.037205 -1565.255940 -1574.146487 -1449.164892 15611 gdb_15612 CN=C1C(=O)CCO1 3.37060 1.856180 1.229520 3.9801 66.34 -0.2485 -0.0635 0.1850 956.4782 0.118397 -399.824793 -399.816957 -399.816013 -399.857904 27.078 -1490.963267 -1499.377535 -1507.675086 -1391.105249 15612 gdb_15613 CN=C1OCOC1=N 3.60284 1.873920 1.252240 3.5748 64.14 -0.2656 -0.0378 0.2277 925.5337 0.107269 -415.871670 -415.864011 -415.863067 -415.904705 26.023 -1371.774835 -1379.410992 -1387.115547 -1278.246501 15613 gdb_15614 CN=C1C(=O)OCO1 3.63381 1.875130 1.256510 4.3180 58.99 -0.2732 -0.0544 0.2188 907.5533 0.095297 -435.771982 -435.764557 -435.763612 -435.804598 25.024 -1321.490656 -1328.385097 -1335.496029 -1234.436960 15614 gdb_15615 CN=C1OCCC1C 3.28066 1.710600 1.274210 2.5234 74.29 -0.2394 0.0338 0.2732 1021.1233 0.165912 -365.088548 -365.079976 -365.079032 -365.122108 30.621 -1792.462516 -1803.969776 -1814.639311 -1666.400350 15615 gdb_15616 CN=C1OCCC1O 3.06805 1.899710 1.238080 2.2601 67.26 -0.2551 0.0230 0.2781 978.8642 0.142610 -401.015406 -401.007301 -401.006357 -401.048432 29.056 -1610.232020 -1620.254593 -1629.738137 -1496.949702 15616 gdb_15617 CN=C1OCOC1C 3.45728 1.737770 1.279700 1.2353 67.05 -0.2525 0.0232 0.2757 978.7651 0.141718 -401.012340 -401.003961 -401.003017 -401.045705 29.143 -1608.308077 -1618.158713 -1627.642257 -1495.238485 15617 gdb_15618 CC1=C(CCC1)CO 3.12415 1.666410 1.129510 1.4342 78.87 -0.2139 0.0398 0.2537 1085.2953 0.176888 -349.022126 -349.013181 -349.012236 -349.056014 32.406 -1899.386284 -1911.548664 -1922.810568 -1767.152568 15618 gdb_15619 CC1=C(COC1)CO 3.23121 1.687540 1.140290 2.4377 71.78 -0.2199 0.0289 0.2488 1037.7034 0.152535 -384.939589 -384.930642 -384.929698 -384.974637 30.877 -1711.260341 -1721.643733 -1731.720272 -1592.869473 15619 gdb_15620 CCC1=C(CCC1)C 2.69747 1.683990 1.149130 0.1469 85.80 -0.2147 0.0376 0.2523 1141.4538 0.200505 -313.104092 -313.094974 -313.094030 -313.137947 33.627 -2087.153920 -2100.985473 -2113.433997 -1941.784557 15620 gdb_15621 CCC1=C(COC1)C 2.79121 1.698790 1.152680 1.9544 78.79 -0.2192 0.0273 0.2465 1099.4387 0.176343 -349.021623 -349.012626 -349.011682 -349.055662 32.045 -1899.070647 -1911.200396 -1922.462928 -1766.931685 15621 gdb_15622 CCC1=CCCC1=O 3.32077 1.706160 1.241320 3.1281 75.30 -0.2346 -0.0377 0.1969 1016.8851 0.154126 -347.856779 -347.848693 -347.847749 -347.889692 29.501 -1795.972174 -1806.896478 -1816.973017 -1676.497598 15622 gdb_15623 CCC1=CCNC1=O 3.41438 1.767320 1.272920 3.7292 71.48 -0.2408 -0.0184 0.2224 976.6147 0.143123 -363.923138 -363.915138 -363.914194 -363.955845 29.050 -1689.008872 -1699.097962 -1708.581505 -1575.782403 15623 gdb_15624 CCC1=CCOC1=N 3.44386 1.757700 1.274400 2.8951 73.09 -0.2417 -0.0228 0.2188 977.1992 0.143267 -363.897892 -363.890221 -363.889277 -363.930059 28.372 -1673.166780 -1683.462320 -1692.945863 -1559.601456 15624 gdb_15625 CCC1=CCOC1=O 3.50265 1.769040 1.285490 4.3340 67.55 -0.2665 -0.0366 0.2300 956.2314 0.131093 -383.799991 -383.792457 -383.791513 -383.832164 27.390 -1624.003960 -1633.496916 -1642.387463 -1517.179965 15625 gdb_15626 CNC1=NCCC1=O 3.39315 1.805430 1.205360 0.5389 68.87 -0.2256 -0.0498 0.1758 983.4363 0.131159 -379.962891 -379.954720 -379.953776 -379.996218 28.452 -1565.350066 -1574.442671 -1583.333219 -1458.890027 15626 gdb_15627 C1CC(=O)C(=C1)CO 3.31646 1.696020 1.145850 2.1614 68.22 -0.2366 -0.0369 0.1997 1007.2075 0.130416 -383.776380 -383.768467 -383.767523 -383.809197 28.300 -1609.187845 -1618.442975 -1627.333522 -1502.767966 15627 gdb_15628 C1C=C(C(=O)N1)CO 3.46149 1.724260 1.167630 2.5962 64.21 -0.2427 -0.0168 0.2259 971.5888 0.119316 -399.842380 -399.834514 -399.833570 -399.875077 27.902 -1501.999267 -1510.394710 -1518.692262 -1401.881461 15628 gdb_15629 OCC1=CCOC1=N 3.55500 1.716320 1.174420 1.9938 65.96 -0.2422 -0.0214 0.2208 968.7111 0.119474 -399.817547 -399.810025 -399.809080 -399.849646 27.224 -1486.416336 -1495.027642 -1503.324566 -1385.923280 15629 gdb_15630 C1C=C(C(=O)O1)CO 3.59725 1.713850 1.177850 3.7170 60.43 -0.2690 -0.0355 0.2335 950.9952 0.107277 -419.719150 -419.711768 -419.710824 -419.751250 26.229 -1436.942272 -1444.752876 -1452.457432 -1343.187407 15630 gdb_15631 CC1CCC=C1CO 2.95718 1.648290 1.115990 1.4853 77.40 -0.2226 0.0370 0.2596 1098.3067 0.177100 -349.018586 -349.009894 -349.008949 -349.051799 32.142 -1897.164902 -1909.486042 -1920.747946 -1764.507617 15631 gdb_15632 CC1OCC=C1CO 3.27009 1.613810 1.151960 2.3626 70.62 -0.2247 0.0262 0.2509 1044.0782 0.152805 -384.940073 -384.931522 -384.930578 -384.973393 30.661 -1711.564055 -1722.195940 -1732.272480 -1592.088852 15632 gdb_15633 CCC1=CCCC1C 2.89282 1.646910 1.193830 0.2434 84.44 -0.2240 0.0343 0.2583 1114.0756 0.200880 -313.098977 -313.090148 -313.089203 -313.132245 33.299 -2083.944211 -2097.957115 -2110.405011 -1938.206501 15633 gdb_15634 CCC1=CCCC1O 3.06355 1.666300 1.217600 1.2721 77.49 -0.2295 0.0281 0.2575 1061.4645 0.177344 -349.023997 -349.015360 -349.014416 -349.057270 32.123 -1900.560354 -1912.916006 -1924.178537 -1767.940719 15634 gdb_15635 CCC1=CCOC1C 3.07055 1.633550 1.238050 1.7056 77.64 -0.2242 0.0242 0.2484 1063.0136 0.176525 -349.020801 -349.012062 -349.011118 -349.054471 31.855 -1898.554835 -1910.846481 -1922.109013 -1766.184321 15635 gdb_15636 OCC1=CCCC1O 3.20994 1.591480 1.173150 0.7883 69.99 -0.2371 0.0235 0.2606 1038.8664 0.153805 -384.944853 -384.936397 -384.935453 -384.978088 30.819 -1714.563548 -1725.255047 -1735.331586 -1595.035007 15636 gdb_15637 CCC1C=CCC1=O 3.23403 1.687900 1.179160 2.4572 73.42 -0.2385 -0.0160 0.2225 1037.3758 0.153468 -347.842275 -347.834254 -347.833310 -347.875199 29.586 -1786.870783 -1797.835875 -1807.912415 -1667.403110 15637 gdb_15638 CCC1C=CNC1=O 3.33782 1.729560 1.206740 3.0845 69.88 -0.2154 -0.0015 0.2140 999.2022 0.142785 -363.914530 -363.906653 -363.905709 -363.946992 29.141 -1683.607275 -1693.773548 -1703.257091 -1570.227066 15638 gdb_15639 CCC1N=CNC1=N 3.36894 1.780150 1.237030 3.3039 71.12 -0.2311 -0.0038 0.2273 983.1348 0.143616 -360.073914 -360.066049 -360.065104 -360.106321 28.917 -1622.747059 -1632.920235 -1642.403151 -1508.972147 15639 gdb_15640 CCC1N=CNC1=O 3.41297 1.775450 1.239980 2.3820 65.88 -0.2458 -0.0164 0.2294 965.0042 0.131654 -379.977658 -379.970048 -379.969104 -380.009867 27.712 -1574.616491 -1584.061129 -1592.951677 -1467.454897 15640 gdb_15641 CCC1N=COC1=O 3.53553 1.764130 1.250670 1.8176 61.45 -0.2733 -0.0282 0.2451 946.2321 0.119262 -399.853413 -399.846065 -399.845121 -399.885461 26.374 -1508.922574 -1517.643067 -1525.940618 -1408.397515 15641 gdb_15642 CCN1C=CCC1=O 3.29610 1.843650 1.295800 3.1043 70.87 -0.2079 0.0006 0.2085 963.1579 0.142524 -363.914627 -363.906756 -363.905812 -363.947505 28.765 -1683.668143 -1693.838181 -1703.321725 -1570.548978 15642 gdb_15643 CCN1C=NCC1=N 3.41144 1.844740 1.320010 1.1171 71.17 -0.2203 -0.0034 0.2170 948.4604 0.143879 -360.073561 -360.065777 -360.064833 -360.106268 28.266 -1622.525548 -1632.749553 -1642.233096 -1508.938889 15643 gdb_15644 CCN1C=NCC1=O 3.34714 1.851910 1.311970 2.7214 66.30 -0.2436 -0.0150 0.2286 938.8683 0.131518 -379.975428 -379.967770 -379.966826 -380.008308 27.341 -1573.217146 -1582.631664 -1591.522211 -1466.476610 15644 gdb_15645 COC1C=CCC1=O 3.36270 1.803730 1.236620 3.2852 67.11 -0.2397 -0.0252 0.2145 968.9915 0.129335 -383.749104 -383.741237 -383.740293 -383.782209 28.001 -1592.071909 -1601.355905 -1610.246452 -1485.832753 15645 gdb_15646 COC1C=CNC1=O 3.43880 1.863000 1.268490 3.7670 63.59 -0.2237 -0.0179 0.2058 930.3352 0.118613 -399.819394 -399.811688 -399.810743 -399.851859 27.588 -1487.575345 -1496.071190 -1504.368114 -1387.311957 15646 gdb_15647 OCC1C=CCC1=O 3.29397 1.724120 1.194180 1.8732 66.12 -0.2426 -0.0193 0.2233 977.6107 0.130022 -383.762969 -383.755179 -383.754235 -383.795604 28.306 -1600.772321 -1610.104635 -1618.995183 -1494.238236 15647 gdb_15648 OCC1C=CNC1=O 3.39667 1.765550 1.223470 2.6250 62.64 -0.2164 -0.0021 0.2144 939.9165 0.119321 -399.835090 -399.827430 -399.826486 -399.867336 27.867 -1497.424727 -1505.949436 -1514.246988 -1397.023914 15648 gdb_15649 OCC1N=CNC1=N 3.43585 1.826790 1.263020 5.0416 63.83 -0.2382 -0.0139 0.2243 918.8764 0.120703 -395.996780 -395.989376 -395.988432 -396.028728 27.183 -1438.011547 -1446.696272 -1454.993823 -1337.063547 15649 gdb_15650 OCC1N=CNC1=O 3.48677 1.815380 1.263370 4.0098 58.67 -0.2550 -0.0266 0.2285 902.1657 0.108678 -415.899839 -415.892676 -415.891732 -415.931608 26.015 -1389.451136 -1397.398537 -1405.103093 -1295.128375 15650 gdb_15651 OCC1N=COC1=O 3.60916 1.798750 1.270060 2.2926 54.37 -0.2785 -0.0378 0.2407 885.7607 0.096183 -435.774680 -435.767749 -435.766805 -435.806326 24.758 -1323.183675 -1330.388106 -1337.499665 -1235.521295 15651 gdb_15652 CC1CC=CC1CO 2.82018 1.779780 1.218830 1.4045 75.75 -0.2333 0.0295 0.2628 1038.1062 0.177626 -349.012323 -349.003907 -349.002963 -349.045049 31.793 -1893.234814 -1905.729145 -1916.991677 -1760.271932 15652 gdb_15653 CC1OC=NC1CO 3.31668 1.752280 1.255960 2.3656 64.08 -0.2484 0.0132 0.2616 960.7602 0.143067 -401.012413 -401.004518 -401.003574 -401.045754 28.656 -1608.353885 -1618.508236 -1627.991779 -1495.269233 15653 gdb_15654 CCC1C=CCC1C 2.76445 1.747190 1.204470 0.1608 83.06 -0.2340 0.0271 0.2611 1095.9511 0.201162 -313.091175 -313.082578 -313.081634 -313.124006 33.023 -2079.048386 -2093.206872 -2105.655395 -1933.036454 15654 gdb_15655 CCC1C=CCC1O 3.37644 1.568410 1.215020 1.3535 76.18 -0.2443 0.0187 0.2630 1060.9314 0.177397 -349.018568 -349.010231 -349.009287 -349.051282 31.769 -1897.153607 -1909.697512 -1920.960044 -1764.183195 15655 gdb_15656 CCC1N=COC1C 3.31114 1.687800 1.229570 1.6637 71.45 -0.2434 0.0247 0.2681 1026.5825 0.166012 -365.088910 -365.080585 -365.079640 -365.122432 30.383 -1792.689674 -1804.351929 -1815.020837 -1666.603663 15656 gdb_15657 COC1C=CCC1C 2.81957 1.927880 1.289030 0.8811 76.87 -0.2430 0.0157 0.2587 1013.8596 0.176965 -349.008516 -349.000022 -348.999078 -349.041531 31.478 -1890.845887 -1903.291273 -1914.553804 -1758.064355 15657 gdb_15658 COC1C=CCC1O 3.61725 1.747930 1.342420 1.7642 69.34 -0.2495 0.0136 0.2631 951.0720 0.153820 -384.936246 -384.928224 -384.927280 -384.968836 29.846 -1709.162579 -1720.126416 -1730.202955 -1589.229293 15658 gdb_15659 OCC1C=CCC1O 3.42224 1.611220 1.236870 0.7534 68.96 -0.2439 0.0200 0.2640 997.0043 0.154120 -384.940102 -384.932043 -384.931098 -384.972520 30.397 -1711.582253 -1722.522873 -1732.598785 -1591.541037 15659 gdb_15660 CCC1CC=CC1=O 3.40848 1.759190 1.234170 3.3837 74.04 -0.2331 -0.0435 0.1896 997.1234 0.154320 -347.849252 -347.841376 -347.840432 -347.881999 29.167 -1791.248913 -1802.304994 -1812.381534 -1671.670171 15660 gdb_15661 CCN1CC=CC1=O 3.30991 1.843610 1.287000 4.0011 71.05 -0.2356 -0.0255 0.2101 962.1971 0.143135 -363.914973 -363.907213 -363.906269 -363.947697 28.232 -1683.885261 -1694.124953 -1703.608496 -1570.669460 15661 gdb_15662 COC1CC=CC1=O 3.48366 1.886060 1.288850 2.8560 67.65 -0.2231 -0.0513 0.1718 931.4506 0.130380 -383.760094 -383.752442 -383.751498 -383.792611 27.593 -1598.968233 -1608.387143 -1617.277691 -1492.360102 15662 gdb_15663 OCC1CC=CC1=O 3.57497 1.828330 1.277340 4.4278 66.84 -0.2492 -0.0569 0.1923 924.0076 0.131660 -383.775752 -383.768545 -383.767601 -383.807441 27.071 -1608.793769 -1618.491921 -1627.382468 -1501.666060 15663 gdb_15664 CC1C=CCC1CO 2.79257 1.811770 1.246050 1.2385 75.73 -0.2316 0.0295 0.2611 1024.3867 0.177735 -349.012151 -349.003818 -349.002873 -349.044678 31.742 -1893.126882 -1905.673297 -1916.935201 -1760.039126 15664 gdb_15665 CC1N=COC1CO 3.18752 1.816840 1.274250 0.2588 63.91 -0.2496 0.0156 0.2652 953.3929 0.142978 -401.010534 -401.002648 -401.001704 -401.043278 28.821 -1607.174796 -1617.334794 -1626.818338 -1493.715521 15665 gdb_15666 CCC1CC=CC1C 3.13569 1.589960 1.178530 0.1428 82.75 -0.2345 0.0293 0.2637 1108.8940 0.200959 -313.091496 -313.082848 -313.081904 -313.124406 33.101 -2079.249816 -2093.376299 -2105.824823 -1933.287458 15666 gdb_15667 CCC1CC=CC1O 3.22447 1.615760 1.194040 1.5770 75.65 -0.2497 0.0123 0.2619 1060.9094 0.177620 -349.018903 -349.010525 -349.009581 -349.051691 31.767 -1897.363823 -1909.882000 -1921.144531 -1764.439846 15667 gdb_15668 CCC1OC=NC1C 3.28052 1.718800 1.240830 1.7569 71.39 -0.2439 0.0253 0.2692 1020.2906 0.166041 -365.089042 -365.080722 -365.079778 -365.122488 30.376 -1792.772505 -1804.437898 -1815.107433 -1666.638804 15668 gdb_15669 COC1CC=CC1C 3.23231 1.728820 1.259020 0.9802 76.40 -0.2379 0.0256 0.2635 1025.2707 0.176994 -349.008241 -348.999754 -348.998809 -349.041212 31.490 -1890.673322 -1903.123100 -1914.385004 -1757.864180 15669 gdb_15670 COC1CC=CC1O 3.28042 1.885750 1.333950 1.4122 69.13 -0.2450 0.0179 0.2629 945.3933 0.154025 -384.935798 -384.927794 -384.926850 -384.968507 29.844 -1708.881455 -1719.856587 -1729.933126 -1589.022843 15670 gdb_15671 COC1OC=NC1C 3.15771 1.988650 1.356720 2.1843 64.99 -0.2553 0.0215 0.2768 928.0273 0.142304 -401.012460 -401.004481 -401.003537 -401.045035 28.622 -1608.383378 -1618.485018 -1627.968562 -1494.818054 15671 gdb_15672 OCC1CC=CC1O 3.26565 1.656410 1.212680 1.0624 68.65 -0.2506 0.0114 0.2620 999.5175 0.154251 -384.940340 -384.932192 -384.931247 -384.972973 30.461 -1711.731600 -1722.616371 -1732.692284 -1591.825298 15672 gdb_15673 CC1=CCCC1CO 2.85240 1.799250 1.244270 1.3848 77.14 -0.2215 0.0365 0.2580 1031.1503 0.177345 -349.020937 -349.012276 -349.011332 -349.054082 32.076 -1898.640176 -1910.980768 -1922.243300 -1765.940220 15673 gdb_15674 CC1=CCOC1CO 2.91649 1.813330 1.204770 2.7884 70.16 -0.2310 0.0165 0.2476 1012.1442 0.153529 -384.945454 -384.937170 -384.936226 -384.978372 30.189 -1714.940681 -1725.740111 -1735.816651 -1595.213219 15674 gdb_15675 CCC1CCC=C1C 2.78887 1.672130 1.108370 0.2560 84.53 -0.2235 0.0362 0.2596 1148.2846 0.200694 -313.099791 -313.090942 -313.089998 -313.133002 33.359 -2084.455004 -2098.455357 -2110.903880 -1938.681525 15675 gdb_15676 CCC1OCC=C1C 2.86884 1.768760 1.175990 1.6510 77.83 -0.2241 0.0253 0.2494 1077.7959 0.176282 -349.022627 -349.013852 -349.012908 -349.056070 31.964 -1899.700666 -1911.969722 -1923.232254 -1767.187708 15676 gdb_15677 COC1CCC=C1C 3.05585 1.756320 1.187220 1.0860 78.14 -0.2304 0.0293 0.2597 1060.8232 0.176680 -349.014428 -349.005703 -349.004759 -349.047853 31.814 -1894.555720 -1906.856151 -1918.118683 -1762.031467 15677 gdb_15678 COC1OCC=C1C 2.87079 1.959620 1.270110 0.9273 70.88 -0.2430 0.0182 0.2611 993.1224 0.152841 -384.945851 -384.937410 -384.936466 -384.978903 30.120 -1715.189802 -1725.890713 -1735.967253 -1595.546427 15678 gdb_15679 CCC1CCCC1=O 3.33816 1.616870 1.168830 2.6747 74.79 -0.2323 -0.0134 0.2189 1073.9234 0.177505 -349.051218 -349.042914 -349.041970 -349.084234 31.097 -1917.641776 -1930.206389 -1941.468920 -1784.860872 15679 gdb_15680 CCC1CCNC1=O 3.40919 1.675540 1.192470 3.6231 71.89 -0.2352 0.0357 0.2709 1036.2802 0.167307 -365.121778 -365.113650 -365.112706 -365.154424 30.202 -1813.314640 -1825.100514 -1835.770049 -1686.678931 15680 gdb_15681 CCC1CCOC1=N 3.00111 1.826250 1.313310 2.9527 72.26 -0.2548 0.0296 0.2844 991.3451 0.167018 -365.093951 -365.085889 -365.084945 -365.126629 29.841 -1795.852947 -1807.680237 -1818.349772 -1669.237318 15681 gdb_15682 CCC1CCOC1=O 3.49049 1.683440 1.208310 4.1061 67.56 -0.2605 0.0141 0.2747 1013.0606 0.154859 -384.997889 -384.990018 -384.989074 -385.030353 28.906 -1747.844116 -1758.902707 -1768.979246 -1627.831765 15682 gdb_15683 CCC1COCC1=O 3.46761 1.637050 1.184240 1.7409 67.64 -0.2403 -0.0253 0.2150 1025.2688 0.153602 -384.965778 -384.957713 -384.956769 -384.998547 29.444 -1727.694174 -1738.631029 -1748.707568 -1607.873213 15683 gdb_15684 CCC1OCCC1=O 3.07812 1.751200 1.234290 1.7683 67.91 -0.2413 -0.0244 0.2169 1010.0289 0.153402 -384.969983 -384.961847 -384.960903 -385.002981 29.580 -1730.332850 -1741.225151 -1751.301690 -1610.655588 15684 gdb_15685 CCC1OCOC1=N 3.26736 1.759360 1.264210 1.7850 65.33 -0.2684 0.0199 0.2883 978.6307 0.142697 -401.018197 -401.010274 -401.009330 -401.050958 28.399 -1611.983397 -1622.120178 -1631.603721 -1498.534790 15685 gdb_15686 CCC1OCOC1=O 3.28669 1.761490 1.259800 2.8290 60.58 -0.2724 0.0022 0.2746 963.5092 0.130476 -420.919374 -420.911544 -420.910600 -420.952236 27.455 -1562.242014 -1571.548600 -1580.439147 -1455.594349 15686 gdb_15687 CCN1CCCC1=O 3.11073 1.769010 1.252730 3.6086 72.46 -0.2316 0.0384 0.2700 1018.2863 0.167113 -365.120865 -365.112650 -365.111706 -365.154027 29.829 -1812.741724 -1824.473005 -1835.142540 -1686.429810 15687 gdb_15688 CCN1CCNC1=O 3.18385 1.836140 1.306800 3.7629 68.68 -0.2290 0.0655 0.2945 972.3837 0.156157 -381.176943 -381.168907 -381.167963 -381.209888 29.131 -1699.327002 -1710.281427 -1720.357967 -1579.256293 15688 gdb_15689 CCN1CCOC1=O 3.27388 1.835910 1.312370 4.7710 64.65 -0.2439 0.0581 0.3020 954.0514 0.143578 -401.054724 -401.046773 -401.045829 -401.087958 27.956 -1634.904418 -1645.023629 -1654.507172 -1521.752623 15689 gdb_15690 CNC1CCOC1=O 3.02645 1.968290 1.395090 4.4567 64.26 -0.2342 0.0107 0.2450 921.0652 0.143741 -401.030606 -401.022860 -401.021915 -401.062908 28.128 -1619.770156 -1630.018006 -1639.500922 -1506.033523 15690 gdb_15691 COC1CCCC1=O 3.39074 1.736330 1.224670 2.3750 68.24 -0.2223 -0.0220 0.2003 1002.7684 0.153499 -384.962499 -384.954391 -384.953447 -384.995395 29.562 -1725.636572 -1736.546444 -1746.622983 -1605.895305 15691 gdb_15692 COC1CCNC1=O 3.03465 1.985500 1.382970 2.8153 65.24 -0.2273 0.0230 0.2503 921.3820 0.143407 -401.033398 -401.025471 -401.024527 -401.065951 28.579 -1621.522162 -1631.656432 -1641.139975 -1507.943033 15692 gdb_15693 COC1CCOC1=N 2.97500 2.021640 1.417170 2.0209 65.98 -0.2518 0.0173 0.2691 912.8528 0.143119 -401.007847 -401.000059 -400.999115 -401.040193 28.225 -1605.488679 -1615.710173 -1625.193717 -1491.779656 15693 gdb_15694 COC1CCOC1=O 3.03891 2.025050 1.420340 3.3479 60.99 -0.2484 0.0010 0.2494 894.4915 0.130927 -420.908243 -420.900560 -420.899616 -420.940621 27.316 -1555.257211 -1564.656041 -1573.546588 -1448.305832 15694 gdb_15695 COC1CNCC1=O 3.45304 1.749790 1.235040 2.1690 64.53 -0.2150 -0.0274 0.1875 975.9051 0.142404 -400.997031 -400.989026 -400.988082 -401.029837 28.848 -1598.701542 -1608.786866 -1618.270410 -1485.281173 15695 gdb_15696 COC1COCC1=O 3.51308 1.763300 1.243380 1.1761 61.24 -0.2310 -0.0342 0.1968 954.4929 0.129572 -420.875227 -420.867356 -420.866412 -420.907894 27.924 -1534.539374 -1543.820232 -1552.710780 -1427.769345 15696 gdb_15697 COC1OCCC1=O 3.10444 1.908380 1.346900 2.4365 61.06 -0.2459 -0.0307 0.2152 926.6677 0.129819 -420.888059 -420.880162 -420.879218 -420.920946 27.809 -1542.591570 -1551.856112 -1560.746660 -1435.959593 15697 gdb_15698 OCC1CCCC1=O 3.48522 1.678040 1.204060 3.7590 67.47 -0.2480 -0.0286 0.2194 999.9987 0.154807 -384.977171 -384.969481 -384.968537 -385.009383 29.066 -1734.843384 -1746.015555 -1756.092094 -1614.672901 15698 gdb_15699 OCC1CCNC1=O 3.56832 1.746360 1.234680 5.0135 64.55 -0.2514 0.0223 0.2737 960.4087 0.144708 -401.048926 -401.041447 -401.040503 -401.080821 28.037 -1631.266121 -1641.681516 -1651.165059 -1517.274091 15699 gdb_15700 OCC1CCOC1=N 3.59016 1.742670 1.236370 3.9276 65.37 -0.2519 0.0169 0.2688 959.1502 0.144400 -401.023430 -401.016081 -401.015136 -401.055224 27.657 -1615.267152 -1625.764122 -1635.247038 -1501.211744 15700 gdb_15701 OCC1CCOC1=O 3.63483 1.755550 1.247700 4.4856 60.35 -0.2654 0.0005 0.2659 939.4729 0.132181 -420.923602 -420.916341 -420.915397 -420.955372 26.846 -1564.895122 -1574.558760 -1583.449308 -1457.562217 15701 gdb_15702 OCC1COCC1=O 3.63102 1.695640 1.220030 2.0678 60.43 -0.2555 -0.0404 0.2152 952.1571 0.130794 -420.890068 -420.882580 -420.881636 -420.922134 27.483 -1543.852235 -1553.373429 -1562.263977 -1436.705073 15702 gdb_15703 OCC1NCCC1=O 3.04222 1.783140 1.253570 3.6728 63.96 -0.2317 -0.0265 0.2052 964.4798 0.143562 -401.012578 -401.004875 -401.003931 -401.045107 28.509 -1608.457424 -1618.732257 -1628.215800 -1494.863235 15703 gdb_15704 OCC1OCCC1=O 3.13280 1.796910 1.258030 3.0457 60.60 -0.2482 -0.0333 0.2150 946.4297 0.130431 -420.891389 -420.883701 -420.882757 -420.923913 27.903 -1544.681174 -1554.076867 -1562.967414 -1437.821412 15704 gdb_15705 OCC1OCOC1=N 3.32863 1.798690 1.282080 2.7496 58.16 -0.2673 0.0110 0.2783 918.6387 0.119614 -436.939095 -436.931575 -436.930631 -436.971474 26.805 -1426.012947 -1434.624881 -1442.922433 -1325.439570 15705 gdb_15706 OCC1OCOC1=O 3.42944 1.762920 1.221840 3.0909 53.66 -0.2793 -0.0056 0.2737 924.5661 0.107360 -456.840482 -456.833094 -456.832150 -456.872811 25.905 -1376.403341 -1384.209553 -1391.914108 -1282.536152 15706 gdb_15707 CC1CCCC1CO 2.54653 1.764330 1.234410 1.2676 77.09 -0.2614 0.0762 0.3376 1075.5493 0.201450 -350.219194 -350.210258 -350.209314 -350.252758 33.402 -2022.705608 -2036.650741 -2049.099264 -1876.897617 15707 gdb_15708 CC1CCOC1CO 3.19948 1.609110 1.238380 2.6164 70.30 -0.2494 0.0744 0.3238 1037.0171 0.177733 -386.145923 -386.137286 -386.136342 -386.179715 31.520 -1840.394163 -1852.749188 -1864.011719 -1707.844182 15708 gdb_15709 CC1COCC1CO 2.69034 1.793850 1.257280 2.0885 70.29 -0.2393 0.0759 0.3152 1024.5822 0.177652 -386.139304 -386.130630 -386.129686 -386.172746 31.651 -1836.240681 -1848.572488 -1859.835020 -1703.471072 15709 gdb_15710 CC1OCCC1CO 3.15526 1.573220 1.168970 2.0506 70.76 -0.2389 0.0741 0.3130 1062.3416 0.177333 -386.143435 -386.134775 -386.133831 -386.176868 31.840 -1838.832921 -1851.173513 -1862.436044 -1706.057664 15710 gdb_15711 CC1OCOC1CO 2.92234 1.846800 1.278680 1.9204 63.50 -0.2519 0.0775 0.3294 972.9188 0.154141 -422.073669 -422.065537 -422.064593 -422.106391 29.733 -1658.720895 -1669.615079 -1679.691618 -1538.614417 15711 gdb_15712 CCC1CCCC1C 3.07786 1.468950 1.170470 0.0781 84.19 -0.2935 0.0761 0.3696 1165.2474 0.224805 -314.298143 -314.288975 -314.288030 -314.331832 34.691 -2208.580049 -2224.157332 -2237.791220 -2049.735558 15712 gdb_15713 CCC1CCCC1O 3.25660 1.491070 1.202370 1.3491 77.53 -0.2604 0.0689 0.3293 1110.1347 0.201154 -350.226139 -350.217142 -350.216198 -350.260141 33.463 -2027.063658 -2040.970512 -2053.419036 -1881.530516 15713 gdb_15714 CCC1CCOC1C 3.12267 1.536740 1.157010 1.5944 77.68 -0.2374 0.0809 0.3184 1122.6006 0.200783 -350.222653 -350.213758 -350.212814 -350.256244 33.122 -2024.876162 -2038.847022 -2051.295546 -1879.085113 15714 gdb_15715 CCC1COCC1C 2.72786 1.684200 1.144820 1.5852 77.27 -0.2453 0.0770 0.3223 1120.3838 0.201281 -350.217049 -350.208264 -350.207320 -350.250683 32.854 -2021.359601 -2035.399488 -2047.848011 -1875.595536 15715 gdb_15716 CCC1COCC1O 3.30579 1.545290 1.211690 1.7011 70.72 -0.2405 0.0678 0.3082 1061.5706 0.177104 -386.144195 -386.135415 -386.134471 -386.177788 31.865 -1839.309828 -1851.575119 -1862.837650 -1706.634972 15716 gdb_15717 CCC1OCCC1C 3.13205 1.586680 1.214910 1.3298 77.81 -0.2425 0.0794 0.3218 1100.3637 0.200827 -350.223651 -350.214674 -350.213730 -350.257690 33.040 -2025.502416 -2039.421820 -2051.870344 -1879.992491 15717 gdb_15718 CCC1OCCC1O 3.32988 1.614580 1.260030 2.6331 71.24 -0.2378 0.0648 0.3026 1038.9553 0.177125 -386.148918 -386.140264 -386.139320 -386.182234 31.881 -1842.273553 -1854.617910 -1865.880441 -1709.424877 15718 gdb_15719 CCC1OCOC1C 2.88666 1.791160 1.247600 1.2411 71.01 -0.2495 0.0880 0.3375 1038.2355 0.177058 -386.151243 -386.142650 -386.141706 -386.184522 31.389 -1843.732511 -1856.115146 -1867.377678 -1710.860618 15719 gdb_15720 COC1CCCC1C 2.51443 1.921440 1.296010 1.0149 78.07 -0.2453 0.0773 0.3226 1055.9449 0.200734 -350.217650 -350.208618 -350.207674 -350.251748 33.092 -2021.736734 -2035.621626 -2048.070149 -1876.263833 15720 gdb_15721 COC1CCCC1O 3.37207 1.583050 1.278040 1.7802 70.99 -0.2425 0.0678 0.3103 1033.6358 0.177023 -386.137767 -386.128945 -386.128000 -386.171575 31.914 -1835.276200 -1847.515135 -1858.777039 -1702.736259 15721 gdb_15722 COC1CCOC1C 2.79562 1.905270 1.330530 2.4207 71.39 -0.2358 0.0754 0.3112 999.8258 0.176647 -386.139637 -386.130906 -386.129962 -386.173226 31.499 -1836.449642 -1848.745680 -1860.008212 -1703.772276 15722 gdb_15723 COC1COCC1C 2.63285 1.944390 1.302460 1.9058 71.22 -0.2397 0.0776 0.3173 1011.1828 0.176774 -386.135802 -386.127025 -386.126080 -386.169404 31.453 -1834.043145 -1846.310318 -1857.572222 -1701.373937 15723 gdb_15724 COC1COCC1O 3.36320 1.742080 1.260790 1.8800 63.56 -0.2468 0.0639 0.3107 974.5536 0.154199 -422.060513 -422.052423 -422.051478 -422.093447 29.671 -1650.465387 -1661.385926 -1671.461838 -1530.491941 15724 gdb_15725 COC1OCCC1C 2.64063 2.017300 1.346660 0.6180 71.08 -0.2539 0.0860 0.3399 994.5766 0.177308 -386.151082 -386.142433 -386.141489 -386.184301 31.321 -1843.631482 -1855.978977 -1867.241508 -1710.721938 15725 gdb_15726 COC1OCCC1O 2.71180 2.051750 1.367390 1.2763 63.75 -0.2555 0.0863 0.3418 943.6497 0.154073 -422.076789 -422.068542 -422.067598 -422.109740 29.833 -1660.678723 -1671.500743 -1681.577283 -1540.715945 15726 gdb_15727 OCC1CCCC1O 3.32011 1.518810 1.219120 1.5050 70.41 -0.2563 0.0684 0.3247 1048.4048 0.177719 -386.147281 -386.138483 -386.137539 -386.181560 32.173 -1841.246320 -1853.500316 -1864.762848 -1709.001936 15727 gdb_15728 OCC1COCC1O 3.34765 1.578980 1.226660 2.5224 63.68 -0.2401 0.0676 0.3077 1001.6957 0.153695 -422.065157 -422.056586 -422.055642 -422.098694 30.572 -1653.379538 -1663.998246 -1674.074785 -1533.784481 15728 gdb_15729 OCC1OCCC1O 3.32822 1.673940 1.282840 3.9430 63.67 -0.2428 0.0594 0.3023 973.3455 0.154336 -422.071424 -422.063251 -422.062307 -422.104314 30.194 -1657.312137 -1668.180593 -1678.257133 -1537.311081 15729 gdb_15730 C#CCC(=O)C1CC1 6.85223 1.034440 0.972060 2.8762 72.22 -0.2475 -0.0150 0.2325 1197.4753 0.128140 -346.576368 -346.567945 -346.567001 -346.610013 30.236 -1620.354367 -1629.290095 -1638.180643 -1514.710090 15730 gdb_15731 O=C(CC#C)C1CN1 6.92198 1.048600 0.982900 2.2468 68.63 -0.2590 -0.0298 0.2292 1162.9540 0.117101 -362.615627 -362.607406 -362.606462 -362.649030 29.108 -1496.385572 -1504.558877 -1512.856428 -1396.966811 15731 gdb_15732 O=C(CC#C)C1CO1 2.99611 1.695750 1.260600 2.0788 63.82 -0.2495 -0.0379 0.2116 955.5651 0.104165 -382.489371 -382.481230 -382.480286 -382.522789 28.530 -1429.429734 -1436.764687 -1444.469242 -1336.757950 15732 gdb_15733 C#CCC(=O)N1CC1 3.19861 1.645060 1.265050 2.9568 67.75 -0.2471 -0.0031 0.2441 968.2591 0.117079 -362.622453 -362.614242 -362.613298 -362.655804 29.044 -1500.668948 -1508.848528 -1517.146080 -1401.217557 15733 gdb_15734 C1CC1C(=O)CC#N 6.91006 1.036500 0.974980 6.0370 67.23 -0.2702 -0.0337 0.2365 1168.5555 0.117906 -362.683324 -362.675278 -362.674334 -362.716802 28.146 -1538.866049 -1547.149167 -1555.446719 -1439.494351 15734 gdb_15735 O=C(CC#N)C1CN1 6.96923 1.050950 0.986250 4.5279 63.77 -0.2755 -0.0487 0.2268 1134.1431 0.106819 -378.721638 -378.713789 -378.712845 -378.754877 27.047 -1414.304257 -1421.821815 -1429.526370 -1321.159959 15735 gdb_15736 O=C(CC#N)C1CO1 2.95200 1.749390 1.270330 4.7746 59.04 -0.2767 -0.0584 0.2183 926.7953 0.093870 -398.595443 -398.587689 -398.586744 -398.628700 26.438 -1347.386697 -1354.075316 -1361.186248 -1260.991258 15736 gdb_15737 C1CN1C(=O)CC#N 3.14177 1.729530 1.256090 2.8429 63.03 -0.2683 -0.0215 0.2468 939.8334 0.106752 -378.729643 -378.721762 -378.720818 -378.763342 26.969 -1419.327467 -1426.824944 -1434.529500 -1326.471822 15737 gdb_15738 C1CC1C(=N)NC=O 3.37115 1.537940 1.151750 1.0066 69.15 -0.2553 -0.0222 0.2331 1028.1466 0.131437 -379.941121 -379.933223 -379.932279 -379.974683 28.319 -1551.689195 -1560.953110 -1569.843658 -1445.376620 15738 gdb_15739 N=C(NC=O)C1CN1 5.74750 1.161180 1.018790 3.9653 64.88 -0.2464 -0.0251 0.2213 1106.8126 0.119557 -395.968076 -395.960084 -395.959140 -396.001850 27.727 -1419.999529 -1428.315278 -1436.612830 -1320.197360 15739 gdb_15740 N=C(NC=O)C1CO1 3.39544 1.700090 1.212430 1.5310 61.19 -0.2672 -0.0287 0.2385 943.1766 0.107527 -415.863402 -415.855858 -415.854914 -415.895966 26.512 -1366.586590 -1374.294911 -1381.999466 -1272.762700 15740 gdb_15741 C1CN1C(=N)NC=O 3.10258 2.003490 1.274930 1.5563 65.39 -0.2424 -0.0109 0.2315 915.9561 0.119694 -395.980822 -395.973148 -395.972204 -396.013239 27.409 -1427.997758 -1436.513056 -1444.810607 -1327.344060 15741 gdb_15742 N=C(OC=O)C1CC1 6.33647 1.044770 0.967380 4.5833 64.61 -0.2699 -0.0264 0.2435 1176.1961 0.117782 -399.814379 -399.806344 -399.805400 -399.848304 27.803 -1484.428388 -1492.717782 -1501.015333 -1385.081163 15742 gdb_15743 N=C(OC=O)C1CN1 3.75637 1.419570 1.112670 2.8092 61.56 -0.2682 -0.0357 0.2324 1022.8496 0.106906 -415.855275 -415.847463 -415.846519 -415.888802 26.690 -1361.486825 -1369.026973 -1376.731528 -1268.267225 15743 gdb_15744 N=C(OC=O)C1CO1 6.55315 1.069290 0.972220 3.0283 56.99 -0.2799 -0.0361 0.2439 1122.2280 0.093902 -435.734165 -435.726457 -435.725513 -435.767314 25.973 -1297.760148 -1304.477004 -1311.588564 -1211.040914 15744 gdb_15745 C1CC1C(=O)NC=N 6.68996 1.018350 0.949310 1.8999 71.56 -0.2576 -0.0170 0.2406 1219.1262 0.131532 -379.951355 -379.943416 -379.942472 -379.984236 28.530 -1558.111122 -1567.349310 -1576.239857 -1451.371214 15745 gdb_15746 N=CNC(=O)C1CN1 6.87425 1.029050 0.955130 1.2556 68.10 -0.2628 -0.0289 0.2339 1186.8551 0.120439 -395.990760 -395.983012 -395.982068 -396.023418 27.438 -1434.233943 -1442.702804 -1451.000356 -1333.731474 15746 gdb_15747 N=CNC(=O)C1CO1 7.00039 1.018800 0.944670 2.2315 64.06 -0.2642 -0.0348 0.2294 1181.0774 0.107169 -415.863441 -415.855671 -415.854727 -415.896491 26.914 -1366.611063 -1374.177567 -1381.882122 -1273.092142 15747 gdb_15748 C1CN1C(=O)NC=N 5.52992 1.171840 1.007970 2.3065 67.49 -0.2540 -0.0083 0.2457 1127.0371 0.119771 -395.993204 -395.985344 -395.984400 -396.026183 27.579 -1435.767575 -1444.166155 -1452.463707 -1335.466536 15748 gdb_15749 N=COC(=O)C1CC1 6.73526 1.059280 0.985680 1.5379 66.34 -0.2743 -0.0232 0.2510 1171.2058 0.118424 -399.822560 -399.814682 -399.813737 -399.855623 27.557 -1489.562039 -1497.949952 -1506.246876 -1389.673901 15749 gdb_15750 N=COC(=O)C1CN1 6.92588 1.070580 0.991790 1.4764 62.95 -0.2697 -0.0356 0.2341 1139.5219 0.107275 -415.860410 -415.852710 -415.851766 -415.893275 26.504 -1364.709083 -1372.319512 -1380.024068 -1271.074073 15750 gdb_15751 N=COC(=O)C1CO1 3.93975 1.403420 1.111310 1.6111 57.98 -0.2798 -0.0402 0.2396 1018.5108 0.094112 -435.733849 -435.726176 -435.725232 -435.766883 25.929 -1297.561855 -1304.300674 -1311.412234 -1210.770458 15751 gdb_15752 N=COC(=O)N1CC1 5.29178 1.257460 1.051390 1.9928 62.64 -0.2705 -0.0103 0.2602 1073.6674 0.106808 -415.862613 -415.854857 -415.853913 -415.895532 26.545 -1366.091486 -1373.666774 -1381.371330 -1272.490361 15752 gdb_15753 C1CC1C(=O)CC=O 5.21043 1.033260 0.982820 3.0445 67.97 -0.2475 -0.0373 0.2102 1197.3220 0.128380 -383.755749 -383.747388 -383.746444 -383.790469 28.895 -1596.241706 -1605.215713 -1614.106260 -1491.015977 15753 gdb_15754 O=CCC(=O)C1CN1 5.20583 1.054880 0.994040 1.2007 64.32 -0.2576 -0.0459 0.2117 1159.4309 0.117249 -399.794963 -399.786799 -399.785855 -399.829237 27.831 -1472.244673 -1480.453118 -1488.750670 -1373.116449 15754 gdb_15755 O=CCC(=O)C1CO1 2.73926 1.813130 1.283120 0.3451 59.43 -0.2609 -0.0600 0.2009 931.0676 0.104671 -419.671348 -419.663391 -419.662447 -419.704695 27.125 -1406.946087 -1414.395873 -1422.100429 -1313.973726 15755 gdb_15756 C1CN1C(=O)CC=O 3.97706 1.280290 1.083260 2.7704 63.85 -0.2540 -0.0327 0.2213 1075.0923 0.116907 -399.802417 -399.794204 -399.793260 -399.836742 27.865 -1476.922125 -1485.099822 -1493.397374 -1377.825904 15756 gdb_15757 C1CC1C(=O)NC=O 6.38869 1.116050 1.026120 5.6463 65.23 -0.2494 -0.0302 0.2192 1123.0286 0.118540 -399.837701 -399.829771 -399.828826 -399.870938 27.734 -1499.063153 -1507.418435 -1515.715359 -1399.284202 15757 gdb_15758 O=CNC(=O)C1CN1 6.52234 1.131530 1.035410 4.6803 61.78 -0.2612 -0.0422 0.2190 1089.6977 0.107516 -415.877084 -415.869368 -415.868424 -415.910012 26.609 -1375.172168 -1382.772557 -1390.477113 -1281.576691 15758 gdb_15759 O=CNC(=O)C1CO1 6.73425 1.114850 1.020770 5.6335 57.78 -0.2582 -0.0476 0.2106 1085.8984 0.094217 -435.749322 -435.741576 -435.740632 -435.782616 26.113 -1307.271302 -1313.964313 -1321.075872 -1220.643057 15759 gdb_15760 C1CN1C(=O)NC=O 5.78277 1.244490 1.091060 5.4589 61.48 -0.2553 -0.0240 0.2313 1043.5564 0.106911 -415.880873 -415.873063 -415.872118 -415.914114 26.688 -1377.549800 -1385.091203 -1392.795131 -1284.150733 15760 gdb_15761 CC#CC(=O)C1CC1 5.58216 0.954330 0.874970 3.3182 78.04 -0.2522 -0.0458 0.2065 1342.7632 0.128587 -346.588415 -346.579520 -346.578576 -346.624908 30.076 -1627.913968 -1636.553512 -1645.444060 -1524.056836 15761 gdb_15762 CC#CC(=O)C1CN1 5.67724 0.968970 0.882210 3.6730 74.82 -0.2558 -0.0580 0.1978 1306.4351 0.117575 -362.628251 -362.619581 -362.618636 -362.664361 28.946 -1504.307245 -1512.198799 -1520.495723 -1406.587151 15762 gdb_15763 CC#CC(=O)C1CO1 3.10964 1.379210 1.026510 3.1803 68.55 -0.2588 -0.0581 0.2007 1128.0191 0.104443 -382.503023 -382.494416 -382.493472 -382.538312 28.416 -1437.996487 -1445.039020 -1452.743576 -1346.498772 15763 gdb_15764 CC#CC(=O)N1CC1 4.39813 1.148810 0.942610 3.7177 73.78 -0.2497 -0.0328 0.2170 1220.8836 0.117127 -362.633043 -362.624331 -362.623387 -362.668506 29.022 -1507.314269 -1515.179466 -1523.477018 -1409.188176 15764 gdb_15765 CC#CC(C)C1CC1 3.53751 1.080840 0.871010 0.1872 84.12 -0.2392 0.0619 0.3012 1381.2442 0.175225 -311.838715 -311.828991 -311.828047 -311.874600 34.220 -1920.970084 -1932.644261 -1943.906793 -1790.245526 15765 gdb_15766 CC#CC(C)C1CO1 3.79868 1.056720 0.867270 1.9897 76.70 -0.2467 0.0538 0.3005 1344.4278 0.151301 -347.761913 -347.752427 -347.751483 -347.797995 32.458 -1736.442905 -1746.488696 -1756.565236 -1618.956905 15766 gdb_15767 CC#CC(C)N1CC1 2.92675 1.370570 1.054160 1.6137 80.20 -0.2310 0.0497 0.2807 1193.9295 0.163535 -327.873147 -327.863654 -327.862709 -327.909256 33.156 -1793.972302 -1804.902254 -1815.571162 -1669.765681 15767 gdb_15768 CC#CC(O)C1CC1 3.76559 1.068010 0.874480 1.9136 77.09 -0.2481 0.0412 0.2893 1343.2996 0.151565 -347.761048 -347.751492 -347.750547 -347.797277 33.050 -1735.900110 -1745.901975 -1755.977887 -1618.506353 15768 gdb_15769 CC#CC(O)C1CN1 4.64767 1.031920 0.932970 2.8252 73.32 -0.2373 0.0306 0.2679 1282.1385 0.140709 -363.802460 -363.793130 -363.792186 -363.838346 31.852 -1613.282341 -1622.536844 -1632.020387 -1502.050723 15769 gdb_15770 CC#CC(O)C1CO1 4.69349 1.040650 0.940290 1.5828 69.56 -0.2518 0.0392 0.2910 1259.7308 0.128217 -383.685020 -383.676050 -383.675106 -383.720941 30.722 -1551.858622 -1560.450476 -1569.341023 -1447.386532 15770 gdb_15771 CC(CC#C)C1CC1 4.45624 1.078780 0.944560 0.7767 80.98 -0.2556 0.0575 0.3131 1269.6910 0.175169 -311.829209 -311.820066 -311.819122 -311.862996 34.099 -1915.004983 -1927.043743 -1938.306275 -1782.963912 15771 gdb_15772 CC(CC#C)C1CO1 4.49386 1.105550 0.960830 1.7879 73.80 -0.2608 0.0535 0.3143 1215.0367 0.151227 -347.751760 -347.742825 -347.741881 -347.785538 32.363 -1730.071806 -1740.463355 -1750.539894 -1611.140025 15772 gdb_15773 CC(CC#C)N1CC1 3.28645 1.372760 1.099650 1.8279 77.58 -0.2264 0.0609 0.2873 1131.8658 0.163348 -327.857748 -327.848792 -327.847848 -327.891478 33.169 -1784.309291 -1795.576215 -1806.245751 -1658.609826 15773 gdb_15774 CC(CC#N)C1CC1 4.48340 1.083340 0.946620 4.1618 75.86 -0.2912 0.0375 0.3287 1240.1770 0.164999 -327.938462 -327.929699 -327.928755 -327.972083 31.953 -1834.958053 -1846.346086 -1857.015622 -1709.190189 15774 gdb_15775 CC(CC#N)C1CN1 4.51642 1.094510 0.955570 3.0430 72.18 -0.2575 0.0319 0.2894 1209.7127 0.153787 -343.977517 -343.968872 -343.967928 -344.011141 30.996 -1710.861245 -1721.434145 -1731.510684 -1591.472638 15775 gdb_15776 CC(CC#N)C1CO1 4.49073 1.115400 0.965920 4.1572 68.71 -0.2818 0.0331 0.3150 1183.3412 0.141049 -363.860409 -363.851856 -363.850912 -363.894017 30.221 -1649.645860 -1659.387937 -1668.871481 -1536.984777 15776 gdb_15777 CC(CC#N)N1CC1 3.27851 1.394400 1.110180 5.1752 72.63 -0.2412 0.0411 0.2823 1099.7502 0.153205 -343.967397 -343.958823 -343.957879 -344.000969 31.017 -1704.510854 -1715.128307 -1725.204846 -1585.089617 15777 gdb_15778 CN(CC#N)C1CC1 5.67969 1.093680 1.002800 4.1589 72.68 -0.2238 0.0248 0.2486 1172.9107 0.153357 -343.959522 -343.950957 -343.950013 -343.992968 30.978 -1699.569221 -1710.192321 -1720.268860 -1580.068917 15778 gdb_15779 NC(CC#N)C1CN1 4.59082 1.095250 0.961800 4.2724 68.92 -0.2490 0.0347 0.2837 1189.8200 0.142939 -360.019676 -360.011136 -360.010192 -360.053203 30.563 -1588.712226 -1598.461833 -1607.945377 -1475.640124 15779 gdb_15780 OC(CC#C)C1CC1 5.87085 1.046210 0.981090 1.5571 73.91 -0.2573 0.0483 0.3056 1211.4287 0.151607 -347.752571 -347.743634 -347.742689 -347.786285 32.864 -1730.580716 -1740.971010 -1751.046922 -1611.608774 15780 gdb_15781 OC(CC#C)C1CN1 6.03101 1.086460 1.014130 2.3867 70.32 -0.2404 0.0379 0.2783 1153.3677 0.141118 -363.797210 -363.788685 -363.787741 -363.830368 31.362 -1609.987919 -1619.747566 -1629.231110 -1497.044456 15781 gdb_15782 OC(CC#C)C1CO1 4.64137 1.193010 1.043980 1.9328 66.31 -0.2567 0.0529 0.3096 1111.4154 0.127964 -383.672960 -383.664358 -383.663414 -383.706708 30.895 -1544.290864 -1553.113640 -1562.004188 -1438.455196 15782 gdb_15783 OC(CC#N)C1CC1 5.88930 1.047380 0.982530 4.7882 68.92 -0.2882 0.0294 0.3176 1183.8963 0.141552 -363.860748 -363.852287 -363.851343 -363.894112 30.622 -1649.858585 -1659.658394 -1669.141937 -1537.044390 15783 gdb_15784 OC(CC#N)C1CN1 6.03002 1.053980 0.987600 3.5168 65.18 -0.2590 0.0214 0.2804 1154.0064 0.130543 -379.900719 -379.892445 -379.891500 -379.933945 29.524 -1526.336576 -1535.364548 -1544.254468 -1419.813159 15784 gdb_15785 OC(CC#N)C1CO1 4.64125 1.204130 1.053740 4.9492 61.38 -0.2868 0.0320 0.3188 1079.1138 0.117814 -399.781122 -399.772950 -399.772006 -399.814523 28.706 -1463.559321 -1471.762746 -1480.060298 -1363.883281 15785 gdb_15786 CC(CC=O)C1CC1 4.57733 1.016050 0.891670 2.8237 76.07 -0.2466 -0.0188 0.2278 1309.4587 0.174910 -349.006381 -348.997169 -348.996225 -349.041036 32.933 -1889.506155 -1901.500990 -1912.763521 -1757.753738 15786 gdb_15787 CC(CC=O)C1CO1 4.54179 1.047220 0.911500 2.9231 68.98 -0.2508 -0.0226 0.2283 1249.0722 0.151068 -384.928868 -384.919886 -384.918942 -384.963505 31.158 -1704.532817 -1714.894246 -1724.970785 -1585.884043 15787 gdb_15788 CC(CC=O)N1CC1 3.69730 1.173500 0.996370 3.8089 72.80 -0.2289 -0.0134 0.2155 1203.8890 0.163321 -365.037095 -365.028105 -365.027161 -365.071624 31.987 -1760.175295 -1771.420256 -1782.089792 -1634.721186 15788 gdb_15789 CC(NC=O)C1CC1 2.68829 1.630090 1.161270 3.6042 72.44 -0.2468 0.0326 0.2794 1079.5425 0.165000 -365.081319 -365.072439 -365.071494 -365.115244 32.085 -1787.926253 -1799.240240 -1809.909148 -1662.093128 15789 gdb_15790 CC(NC=O)C1CN1 2.58502 1.830690 1.206900 4.1649 68.82 -0.2361 0.0215 0.2577 1023.5989 0.154066 -381.122666 -381.114051 -381.113107 -381.155977 30.992 -1665.267696 -1675.858793 -1685.935333 -1545.426655 15790 gdb_15791 CC(NC=O)C1CO1 3.40963 1.409590 1.154240 2.4143 65.62 -0.2525 0.0287 0.2812 1054.3497 0.141378 -401.004434 -400.995966 -400.995021 -401.038322 29.973 -1603.346991 -1613.141779 -1622.624695 -1490.605586 15791 gdb_15792 CC(OC=N)C1CN1 3.22239 1.413260 1.105970 3.7690 70.47 -0.2451 0.0163 0.2614 1105.0555 0.153299 -381.090997 -381.082260 -381.081316 -381.125180 30.841 -1645.395114 -1655.909655 -1665.986194 -1526.101260 15792 gdb_15793 CC(OC=N)C1CO1 3.49682 1.359460 1.087520 4.1336 67.16 -0.2595 0.0200 0.2795 1100.6851 0.140356 -400.969961 -400.961309 -400.960365 -401.004126 30.105 -1581.714873 -1591.394199 -1600.877743 -1469.147289 15793 gdb_15794 CC(OC=O)C1CC1 3.21814 1.331810 1.009210 4.2261 69.55 -0.2722 0.0121 0.2844 1162.6704 0.152017 -384.955024 -384.946262 -384.945318 -384.989269 31.003 -1720.945943 -1731.445423 -1741.521963 -1602.051185 15794 gdb_15795 CC(OC=O)C1CN1 3.01828 1.482080 1.121140 3.4328 65.69 -0.2524 -0.0012 0.2511 1071.0375 0.141157 -400.994114 -400.985592 -400.984648 -401.028164 29.793 -1596.871098 -1606.632000 -1616.115544 -1484.231350 15795 gdb_15796 CC(OC=O)C1CO1 3.31883 1.403110 1.096270 4.0980 62.40 -0.2751 0.0022 0.2773 1070.5204 0.128058 -420.873587 -420.865091 -420.864147 -420.907952 29.110 -1533.510259 -1542.398924 -1551.289472 -1427.805741 15796 gdb_15797 CN(CC=O)C1CC1 5.40507 1.018650 0.944150 2.7506 72.67 -0.2145 -0.0243 0.1902 1250.3457 0.163310 -365.031454 -365.022477 -365.021533 -365.065824 32.006 -1756.635517 -1767.888636 -1778.558171 -1631.081634 15797 gdb_15798 OC(CC=O)C1CC1 5.41469 1.014140 0.973370 2.8298 68.80 -0.2501 -0.0211 0.2290 1223.0009 0.151691 -384.931493 -384.922663 -384.921719 -384.965662 31.518 -1706.180028 -1716.636838 -1726.713378 -1587.237580 15798 gdb_15799 OC(CC=O)C1CN1 5.51881 1.023690 0.980880 1.3764 65.26 -0.2475 -0.0293 0.2182 1189.7193 0.140730 -400.972253 -400.963599 -400.962655 -401.006357 30.404 -1583.153124 -1592.831195 -1602.314739 -1470.547261 15799 gdb_15800 OC(CC=O)C1CO1 5.06284 1.039780 0.919620 2.3603 61.94 -0.2546 -0.0246 0.2300 1209.1454 0.127440 -420.852103 -420.843346 -420.842402 -420.886496 29.998 -1520.028856 -1528.753741 -1537.644289 -1414.341908 15800 gdb_15801 CCCC(=O)C1CC1 6.13835 0.902600 0.851350 2.4737 76.93 -0.2407 -0.0066 0.2341 1426.8312 0.175723 -349.024292 -349.015120 -349.014176 -349.058984 32.725 -1900.745469 -1912.765404 -1924.027935 -1769.016269 15801 gdb_15802 CCCC(=O)C1CN1 6.24151 0.912750 0.857850 2.3895 73.38 -0.2549 -0.0212 0.2338 1390.8619 0.164647 -365.064192 -365.055201 -365.054256 -365.098789 31.622 -1777.178907 -1788.423240 -1799.092148 -1651.767468 15802 gdb_15803 CCCC(=O)C1CO1 3.77339 1.127450 0.937100 1.8964 68.81 -0.2487 -0.0248 0.2239 1266.4899 0.151430 -384.939079 -384.930134 -384.929189 -384.973668 31.174 -1710.940312 -1721.324958 -1731.400870 -1592.261417 15803 gdb_15804 CCCC(=O)N1CC1 5.04521 1.028160 0.893770 2.8713 73.50 -0.2446 0.0089 0.2535 1329.8409 0.164163 -365.069838 -365.060749 -365.059805 -365.104770 31.738 -1780.721822 -1791.904660 -1802.574196 -1655.520599 15804 gdb_15805 CCNC(=O)C1CC1 5.56091 1.002510 0.972460 3.3326 74.55 -0.2428 0.0351 0.2779 1290.4053 0.165346 -365.092764 -365.083742 -365.082797 -365.128199 32.037 -1795.108094 -1806.332975 -1817.001883 -1670.222508 15805 gdb_15806 CCNC(=O)C1CN1 5.56036 1.019330 0.984380 3.6198 70.87 -0.2499 0.0203 0.2702 1252.4873 0.154469 -381.133398 -381.124623 -381.123679 -381.168056 30.875 -1672.002123 -1682.492819 -1692.569358 -1553.006336 15806 gdb_15807 CCNC(=O)C1CO1 3.55522 1.280640 1.069210 2.5491 66.04 -0.2473 0.0175 0.2649 1143.1262 0.141521 -401.011428 -401.002799 -401.001855 -401.045820 30.120 -1607.735789 -1617.429548 -1626.913091 -1495.310649 15807 gdb_15808 CCNC(=O)N1CC1 5.45699 1.121140 1.029550 2.8319 70.33 -0.2419 0.0402 0.2821 1195.7580 0.153657 -381.134145 -381.125243 -381.124299 -381.169273 31.018 -1672.470872 -1682.881874 -1692.958414 -1553.770015 15808 gdb_15809 CCOC(=N)C1CC1 5.63789 1.008420 0.927860 1.3933 74.24 -0.2516 0.0309 0.2825 1314.0879 0.164937 -365.063855 -365.055052 -365.054108 -365.098086 31.702 -1776.967436 -1788.329741 -1798.999277 -1651.326329 15809 gdb_15810 CCOC(=N)C1CN1 3.40945 1.372790 1.066230 1.3011 70.50 -0.2507 0.0188 0.2695 1142.0949 0.154199 -381.105371 -381.096800 -381.095856 -381.139106 30.550 -1654.414928 -1665.033636 -1675.110175 -1534.839951 15810 gdb_15811 CCOC(=N)C1CO1 5.77803 1.029410 0.934290 2.1398 66.60 -0.2637 0.0163 0.2800 1258.0173 0.141082 -400.984661 -400.976131 -400.975187 -401.018420 29.878 -1590.939255 -1600.695138 -1610.178681 -1478.116902 15811 gdb_15812 CCOC(=O)C1CC1 6.02687 1.011570 0.939960 1.7106 70.38 -0.2658 0.0180 0.2838 1289.1205 0.152947 -384.972520 -384.963829 -384.962884 -385.006640 30.653 -1731.924840 -1742.468874 -1752.544786 -1612.951644 15812 gdb_15813 CCOC(=O)C1CN1 6.19322 1.020480 0.944560 2.3055 66.87 -0.2569 0.0030 0.2599 1257.5501 0.141927 -401.011658 -401.003167 -401.002223 -401.045526 29.566 -1607.880116 -1617.660471 -1627.144015 -1495.126161 15813 gdb_15814 CCOC(=O)C1CO1 3.57586 1.340920 1.056700 1.9937 62.31 -0.2681 -0.0052 0.2629 1123.1215 0.128689 -420.885299 -420.876800 -420.875856 -420.919458 29.034 -1540.859645 -1549.746427 -1558.636975 -1435.025859 15814 gdb_15815 CCOC(=O)N1CC1 4.80874 1.196870 1.003370 2.3139 66.70 -0.2553 0.0343 0.2896 1182.5232 0.141257 -401.011698 -401.003107 -401.002163 -401.045796 29.656 -1607.905216 -1617.622821 -1627.106364 -1495.295589 15815 gdb_15816 COCC(=O)C1CC1 6.42449 0.950300 0.894880 3.5323 70.82 -0.2436 -0.0091 0.2345 1332.1081 0.151796 -384.930404 -384.921522 -384.920578 -384.964704 30.910 -1705.496671 -1715.920850 -1725.997390 -1586.636426 15816 gdb_15817 COCC(=O)C1CN1 6.57605 0.960030 0.900780 3.2481 67.31 -0.2572 -0.0241 0.2331 1298.1206 0.140702 -400.969862 -400.961153 -400.960208 -401.003996 29.833 -1581.652750 -1591.296308 -1600.779224 -1469.065712 15817 gdb_15818 COCC(=O)C1CO1 4.21390 1.228150 1.105540 2.7928 61.69 -0.2415 -0.0319 0.2097 1096.4549 0.127793 -420.845954 -420.837382 -420.836438 -420.879878 29.378 -1516.170303 -1525.011277 -1533.901825 -1410.189053 15818 gdb_15819 COCC(=O)N1CC1 3.53777 1.472390 1.273410 2.0328 66.22 -0.2382 -0.0056 0.2326 1015.3112 0.141118 -400.976707 -400.968066 -400.967122 -401.010664 29.750 -1585.948049 -1595.634278 -1605.117821 -1473.249942 15819 gdb_15820 C1CC1C(=O)CCO 6.34375 0.904280 0.852270 1.1914 69.53 -0.2447 -0.0103 0.2344 1358.0427 0.152337 -384.944341 -384.935407 -384.934463 -384.978763 31.444 -1714.242264 -1724.633813 -1734.710352 -1595.458575 15820 gdb_15821 OCCC(=O)C1CN1 6.44985 0.914840 0.858810 1.7463 66.05 -0.2574 -0.0249 0.2325 1322.2293 0.141220 -400.984032 -400.975267 -400.974323 -401.018370 30.356 -1590.544552 -1600.152970 -1609.636514 -1478.085527 15821 gdb_15822 OCCC(=O)C1CO1 3.86375 1.133500 0.941420 1.2842 61.64 -0.2527 -0.0286 0.2241 1202.8026 0.128035 -420.858820 -420.850115 -420.849171 -420.893120 29.888 -1524.243834 -1533.001349 -1541.891897 -1418.498527 15822 gdb_15823 C1CN1C(=O)CCO 5.18888 1.031760 0.895820 1.7821 66.23 -0.2478 0.0059 0.2537 1264.0569 0.140775 -400.989929 -400.981066 -400.980121 -401.024567 30.460 -1594.244973 -1603.791895 -1613.274811 -1481.974200 15823 gdb_15824 CC(CCO)C1CC1 3.85765 0.978810 0.831580 1.3035 78.65 -0.2611 0.0809 0.3420 1422.5470 0.199061 -350.190574 -350.180836 -350.179892 -350.225424 35.410 -2004.746300 -2018.188171 -2030.636694 -1859.745286 15824 gdb_15825 CC(CCO)C1CO1 3.81627 1.007350 0.848080 2.8084 71.56 -0.2622 0.0789 0.3410 1363.1143 0.175113 -386.113276 -386.103735 -386.102791 -386.148156 33.690 -1819.907877 -1831.695633 -1842.958165 -1688.040626 15825 gdb_15826 CC(CCO)N1CC1 3.53359 1.111340 0.949200 1.2449 75.48 -0.2247 0.0847 0.3094 1289.5446 0.187320 -366.222953 -366.213366 -366.212422 -366.258160 34.445 -1876.460243 -1889.107687 -1900.963214 -1738.060623 15826 gdb_15827 CCCC(C)C1CC1 3.78478 0.976950 0.830810 0.0418 85.88 -0.2703 0.0916 0.3619 1487.8710 0.222462 -314.270722 -314.260768 -314.259824 -314.305735 36.687 -2191.373125 -2206.457186 -2220.091701 -2033.359456 15827 gdb_15828 CCCC(C)C1CO1 4.60874 0.946780 0.863270 1.6917 78.70 -0.2610 0.0867 0.3477 1422.1234 0.198885 -350.191750 -350.182102 -350.181158 -350.226672 34.766 -2005.484251 -2018.982597 -2031.431121 -1860.528417 15828 gdb_15829 CCCC(C)N1CC1 3.10758 1.239720 0.941270 0.9836 82.80 -0.2293 0.0895 0.3187 1323.5289 0.210780 -330.306225 -330.296551 -330.295607 -330.340655 35.633 -2065.047405 -2079.417989 -2092.459508 -1913.045273 15829 gdb_15830 CCCC(O)C1CC1 4.28159 0.955930 0.834680 1.4314 78.90 -0.2580 0.0770 0.3350 1452.7751 0.198810 -350.197235 -350.187440 -350.186496 -350.232266 35.552 -2008.926138 -2022.332240 -2034.780764 -1864.038702 15830 gdb_15831 CCCC(O)C1CN1 4.53797 0.943360 0.833290 1.6892 75.33 -0.2451 0.0718 0.3169 1430.5624 0.187774 -366.237218 -366.227606 -366.226662 -366.272165 34.474 -1885.411659 -1898.043415 -1909.898943 -1746.848887 15831 gdb_15832 CCCC(O)C1CO1 5.35318 0.942120 0.886250 1.4846 71.71 -0.2634 0.0852 0.3486 1368.8064 0.175716 -386.122788 -386.113667 -386.112723 -386.156963 33.058 -1825.876742 -1837.928053 -1849.190584 -1693.567097 15832 gdb_15833 CCOC(C)C1CC1 2.93260 1.342960 1.046720 1.0755 79.12 -0.2468 0.0866 0.3334 1236.7156 0.198619 -350.192401 -350.182736 -350.181791 -350.227372 35.009 -2005.892759 -2019.380438 -2031.828334 -1860.967673 15833 gdb_15834 CCOC(C)C1CN1 2.97049 1.361950 1.055220 2.5179 75.37 -0.2353 0.0805 0.3158 1205.9768 0.187653 -366.234154 -366.224652 -366.223707 -366.269040 33.940 -1883.488971 -1896.189753 -1908.044653 -1744.887921 15834 gdb_15835 CCOC(C)C1CO1 3.97304 1.081100 0.908310 1.6337 72.21 -0.2525 0.0878 0.3404 1318.3934 0.174347 -386.113312 -386.103741 -386.102797 -386.148664 33.457 -1819.930467 -1831.699399 -1842.961930 -1688.359400 15835 gdb_15836 COCC(C)C1CC1 4.11405 1.023720 0.874750 1.0032 79.43 -0.2501 0.0922 0.3423 1388.7143 0.198789 -350.185539 -350.175849 -350.174905 -350.220278 34.861 -2001.586793 -2015.058783 -2027.507307 -1856.516124 15836 gdb_15837 COCC(C)C1CO1 4.96518 1.000880 0.917620 1.0730 72.11 -0.2547 0.0890 0.3437 1315.2434 0.175144 -386.106639 -386.097286 -386.096341 -386.141142 32.958 -1815.743100 -1827.648828 -1838.910732 -1683.639277 15837 gdb_15838 COCC(C)N1CC1 4.29235 1.072910 0.914500 0.8461 76.47 -0.2326 0.0917 0.3243 1322.4001 0.186932 -366.220871 -366.211380 -366.210435 -366.255356 33.864 -1875.153769 -1887.861454 -1899.716354 -1736.301088 15838 gdb_15839 COCC(O)C1CC1 2.99870 1.325480 0.976200 1.7173 72.00 -0.2536 0.0736 0.3272 1232.2889 0.174961 -386.108353 -386.098714 -386.097770 -386.143407 33.860 -1816.818650 -1828.544911 -1839.807442 -1685.060585 15839 gdb_15840 COCC(O)C1CN1 5.59899 1.006010 0.949210 2.6125 68.65 -0.2379 0.0746 0.3125 1273.2084 0.165045 -402.154690 -402.145734 -402.144790 -402.188623 31.980 -1697.291363 -1708.557032 -1719.226568 -1571.207235 15840 gdb_15841 COCC(O)C1CO1 4.02225 1.155850 1.001830 1.1380 64.83 -0.2602 0.0799 0.3401 1202.2153 0.152106 -422.035392 -422.026542 -422.025598 -422.069377 31.239 -1634.701733 -1645.145365 -1655.221905 -1515.387799 15841 gdb_15842 OCCC(O)C1CC1 4.36960 0.957580 0.834990 0.2623 71.61 -0.2570 0.0748 0.3317 1386.9830 0.175425 -386.117335 -386.107757 -386.106813 -386.152207 34.279 -1822.454936 -1834.219475 -1845.482006 -1690.582665 15842 gdb_15843 OCCC(O)C1CN1 4.63134 0.945170 0.833510 1.5011 68.09 -0.2470 0.0698 0.3168 1364.2748 0.164384 -402.157163 -402.147773 -402.146829 -402.191931 33.195 -1698.843193 -1709.836523 -1720.506059 -1573.283035 15843 gdb_15844 OCCC(O)C1CO1 5.52170 0.942720 0.884680 1.4980 64.39 -0.2614 0.0799 0.3413 1304.0238 0.152292 -422.042670 -422.033753 -422.032809 -422.076689 31.799 -1639.268744 -1649.670333 -1659.746872 -1519.976145 15844 gdb_15845 CC1CC(=O)C1C#C 2.60162 2.035710 1.321440 2.8230 71.37 -0.2400 -0.0252 0.2148 943.8247 0.128001 -346.581151 -346.572949 -346.572004 -346.613953 30.287 -1623.355743 -1632.430151 -1641.320071 -1517.182475 15845 gdb_15846 CC1CC(=O)C1C#N 2.59672 2.074310 1.328420 5.1476 66.17 -0.2674 -0.0454 0.2220 919.1758 0.117742 -362.687475 -362.679640 -362.678696 -362.720081 28.189 -1541.470838 -1549.886362 -1558.183913 -1441.551953 15846 gdb_15847 CC1NC(=O)C1C#C 2.58128 2.131530 1.306340 3.8206 68.26 -0.2442 0.0254 0.2696 926.2977 0.117416 -362.653675 -362.645586 -362.644641 -362.686243 29.579 -1520.261034 -1528.517170 -1536.814094 -1420.318303 15847 gdb_15848 CC1OC(=N)C1C#C 2.64842 2.127000 1.327880 2.6530 68.27 -0.2670 0.0184 0.2854 919.8719 0.117435 -362.630513 -362.622637 -362.621693 -362.662803 29.007 -1505.726671 -1514.116466 -1522.414018 -1405.609492 15848 gdb_15849 CC1OC(=N)C1C#N 2.66576 2.158690 1.342170 4.2611 63.34 -0.2862 -0.0023 0.2838 893.1858 0.107047 -378.735739 -378.728212 -378.727268 -378.767856 26.982 -1423.152761 -1430.872377 -1438.576933 -1329.304398 15849 gdb_15850 CC1OC(=O)C1C#C 2.66887 2.123460 1.331770 3.9182 63.41 -0.2657 0.0016 0.2673 901.8874 0.105385 -382.535382 -382.527639 -382.526695 -382.567609 28.003 -1458.302051 -1465.886752 -1473.591307 -1364.882903 15850 gdb_15851 CC1OC(=O)C1C#N 2.68967 2.148490 1.344070 4.4689 58.59 -0.2978 -0.0199 0.2779 876.3240 0.095079 -398.639262 -398.631896 -398.630952 -398.671272 25.940 -1374.883514 -1381.815606 -1388.927166 -1287.705571 15851 gdb_15852 CN1CC(=O)C1C#C 2.46930 2.106240 1.215030 2.6162 69.42 -0.2389 -0.0303 0.2086 971.2755 0.116023 -362.610773 -362.602688 -362.601744 -362.643323 29.331 -1493.339643 -1501.598289 -1509.895841 -1393.385617 15852 gdb_15853 CN1CC(=O)C1C#N 2.45951 2.137410 1.225070 5.2092 64.12 -0.2587 -0.0508 0.2079 946.0635 0.105753 -378.715561 -378.707826 -378.706882 -378.747942 27.289 -1410.490885 -1418.079979 -1425.784534 -1316.808184 15853 gdb_15854 OC1CC(=O)C1C#C 2.72146 2.038270 1.342850 3.6254 64.92 -0.2408 -0.0260 0.2148 900.3569 0.104243 -382.501292 -382.493325 -382.492381 -382.533826 29.118 -1436.910269 -1444.354408 -1452.058964 -1343.683767 15854 gdb_15855 OC1CC(=O)C1C#N 2.73092 2.075280 1.354940 6.4043 59.74 -0.2697 -0.0464 0.2234 873.7440 0.093936 -398.607356 -398.599746 -398.598802 -398.639757 27.040 -1354.862212 -1361.641192 -1368.752751 -1267.929625 15855 gdb_15856 CC1CC(=N)N1C=O 2.91508 1.945980 1.253500 4.8314 68.51 -0.2550 -0.0251 0.2300 958.1244 0.130469 -379.949738 -379.941847 -379.940903 -379.982198 28.389 -1557.096440 -1566.364748 -1575.255295 -1450.092350 15856 gdb_15857 CC1CC(=O)N1C=N 2.77958 1.986340 1.244980 5.4083 69.68 -0.2485 -0.0196 0.2289 967.7615 0.130303 -379.948588 -379.940587 -379.939643 -379.981232 28.606 -1556.374805 -1565.574087 -1574.464634 -1449.486177 15857 gdb_15858 CC1CC(=O)N1C=O 2.79847 1.980770 1.246980 5.8999 64.37 -0.2564 -0.0371 0.2193 948.2066 0.117817 -399.847124 -399.839264 -399.838320 -399.879674 27.702 -1504.976170 -1513.375378 -1521.672929 -1404.766120 15858 gdb_15859 CC1NC(=O)C1C=O 2.83914 1.986840 1.305430 3.3213 63.09 -0.2545 -0.0324 0.2220 915.8288 0.117399 -399.830535 -399.822444 -399.821500 -399.863781 28.365 -1494.566423 -1502.820677 -1511.118228 -1394.793120 15859 gdb_15860 CC1OC(=N)C1C=O 2.91184 1.985080 1.312600 1.8529 63.13 -0.2626 -0.0384 0.2242 913.0872 0.117379 -399.808503 -399.800647 -399.799702 -399.841165 27.859 -1480.741145 -1489.142863 -1497.439787 -1380.601376 15860 gdb_15861 CC1OC(=O)C1C=O 2.92631 1.986600 1.319410 2.7727 58.45 -0.2715 -0.0468 0.2247 893.9014 0.105400 -419.712315 -419.704628 -419.703683 -419.744871 26.808 -1432.653248 -1440.272462 -1447.976390 -1339.184527 15861 gdb_15862 CC1CC(C)C1C#C 2.40212 2.061800 1.300130 0.6764 80.77 -0.2527 0.0504 0.3031 1021.5443 0.175629 -311.836459 -311.827589 -311.826645 -311.869372 33.722 -1919.554424 -1931.764494 -1943.027025 -1786.964909 15862 gdb_15863 CC1CC(C)C1C#N 2.45703 2.069810 1.318210 3.9882 75.44 -0.2983 0.0323 0.3306 993.5547 0.165454 -327.945839 -327.937329 -327.936385 -327.978612 31.576 -1839.587187 -1851.133980 -1861.803515 -1713.287195 15863 gdb_15864 CC1CC(O)C1C#C 2.51166 2.081640 1.336930 1.5012 73.33 -0.2523 0.0393 0.2916 962.5224 0.152357 -347.764071 -347.755606 -347.754662 -347.796569 32.231 -1737.797069 -1748.483547 -1758.560087 -1618.062077 15864 gdb_15865 CC1CC(O)C1C#N 2.56241 2.084450 1.351330 3.6190 68.04 -0.2763 0.0223 0.2986 937.8222 0.142086 -363.871888 -363.863753 -363.862808 -363.904289 30.183 -1656.849036 -1666.853412 -1676.336328 -1543.430549 15865 gdb_15866 CC1CN(C)C1C#N 2.51669 2.045630 1.257900 4.2706 73.13 -0.2368 0.0153 0.2521 996.7713 0.153448 -343.977958 -343.969496 -343.968552 -344.010756 30.680 -1711.137977 -1721.825710 -1731.902250 -1591.231047 15866 gdb_15867 CC1OC(C)C1C#C 2.40262 2.172350 1.380750 1.1937 73.55 -0.2484 0.0407 0.2891 957.9388 0.151538 -347.763598 -347.754903 -347.753959 -347.796892 32.105 -1737.500257 -1748.042409 -1758.118948 -1618.264762 15867 gdb_15868 CC1OC(C)C1C#N 2.39165 2.238100 1.397980 3.0166 68.45 -0.2657 0.0195 0.2851 930.5686 0.141280 -363.871192 -363.862866 -363.861922 -363.904232 30.010 -1656.412289 -1666.296811 -1675.780355 -1543.394781 15868 gdb_15869 CN1CC(N)C1C#N 2.53081 2.077470 1.265480 5.0244 69.81 -0.2374 0.0169 0.2544 971.9301 0.142554 -360.020269 -360.011922 -360.010978 -360.053011 30.285 -1589.084339 -1598.955055 -1608.438599 -1475.519643 15869 gdb_15870 CN1CC(O)C1C#C 2.56050 2.054050 1.267010 1.5295 71.54 -0.2273 0.0302 0.2575 974.5035 0.140189 -363.794624 -363.786102 -363.785158 -363.827457 31.435 -1608.365180 -1618.126710 -1627.610254 -1495.217778 15870 gdb_15871 CN1CC(O)C1C#N 2.55918 2.079770 1.274850 4.4873 66.18 -0.2469 0.0093 0.2562 950.6158 0.129961 -379.901045 -379.892904 -379.891960 -379.933690 29.333 -1526.541144 -1535.652575 -1544.543122 -1419.653144 15871 gdb_15872 OC1CC(O)C1C#C 2.56391 2.134260 1.369880 0.9677 65.89 -0.2551 0.0291 0.2842 906.1726 0.128883 -383.689961 -383.681831 -383.680887 -383.722211 30.889 -1554.959144 -1564.078105 -1572.968653 -1448.183468 15872 gdb_15873 OC1CC(O)C1C#N 2.62782 2.121670 1.382240 2.5346 60.68 -0.2755 0.0127 0.2882 883.6891 0.118638 -399.796252 -399.788470 -399.787525 -399.828357 28.829 -1473.053532 -1481.501686 -1489.798610 -1372.564241 15873 gdb_15874 CC1CC(C)C1C=O 2.16374 2.084040 1.207580 2.9884 75.53 -0.2410 -0.0207 0.2203 1059.1041 0.175821 -349.010252 -349.001415 -349.000471 -349.043760 32.527 -1891.935242 -1904.165393 -1915.427924 -1759.463072 15874 gdb_15875 CC1CC(C)N1C=O 2.60561 1.844360 1.259980 3.9930 73.65 -0.2384 0.0244 0.2628 1027.1481 0.164786 -365.088076 -365.079360 -365.078416 -365.121578 31.426 -1792.166332 -1803.583230 -1814.252766 -1666.067770 15875 gdb_15876 CC1CC(O)C1C=O 2.23926 2.133560 1.240970 4.2173 68.34 -0.2390 -0.0165 0.2224 998.9944 0.151950 -384.935387 -384.926672 -384.925727 -384.968933 31.479 -1708.623548 -1719.152522 -1729.228434 -1589.290162 15876 gdb_15877 CC1CN(C)C1C=O 2.56413 1.865680 1.202480 2.7544 72.90 -0.2244 -0.0283 0.1961 1041.5366 0.163503 -365.048217 -365.039319 -365.038375 -365.082101 31.685 -1767.154450 -1778.457142 -1789.126678 -1641.295598 15877 gdb_15878 CC1OC(C)C1C=O 2.35761 1.996700 1.259950 1.4186 68.54 -0.2433 -0.0325 0.2108 1004.4956 0.151717 -384.936725 -384.928038 -384.927094 -384.970669 30.957 -1709.463155 -1720.009699 -1730.086239 -1590.379517 15878 gdb_15879 CN1CC(O)C1C=O 2.53169 1.911980 1.216350 3.5004 65.98 -0.2354 -0.0336 0.2018 997.8971 0.140363 -400.971189 -400.962773 -400.961829 -401.004350 30.188 -1582.485454 -1592.312873 -1601.796416 -1469.287851 15879 gdb_15880 OC1CC(O)C1C=O 2.25336 2.237820 1.274600 5.4813 61.35 -0.2374 -0.0116 0.2258 942.2932 0.128391 -420.859056 -420.850624 -420.849680 -420.892230 30.253 -1524.391926 -1533.320752 -1542.211299 -1417.940044 15880 gdb_15881 CC1CC(=O)C1CO 2.80591 1.796480 1.254790 3.4402 67.89 -0.2476 -0.0286 0.2190 998.0618 0.152819 -384.947539 -384.939157 -384.938213 -384.980561 30.930 -1716.249038 -1726.986972 -1737.063511 -1596.586836 15881 gdb_15882 CC1NC(=O)C1CO 2.81620 1.869480 1.244080 4.5353 64.89 -0.2553 0.0260 0.2813 976.4901 0.142212 -401.020645 -401.012345 -401.011401 -401.053476 30.252 -1613.519539 -1623.419749 -1632.903292 -1500.114858 15882 gdb_15883 CC1OC(=N)C1CO 2.86159 1.864980 1.253280 3.0933 65.51 -0.2618 0.0189 0.2807 973.6608 0.142287 -401.000133 -400.992065 -400.991121 -401.032671 29.678 -1600.648075 -1610.693866 -1620.177410 -1487.059533 15883 gdb_15884 CC1OC(=O)C1CO 2.84160 1.875950 1.252360 3.7586 60.44 -0.2761 0.0021 0.2781 959.2560 0.130071 -420.902774 -420.894738 -420.893793 -420.935452 28.864 -1551.825364 -1561.002684 -1569.892604 -1445.062238 15884 gdb_15885 CCC1C(C)CC1=O 2.64904 1.757820 1.216870 2.7292 75.26 -0.2350 -0.0157 0.2193 1069.1377 0.175478 -349.025071 -349.016124 -349.015179 -349.058762 32.836 -1901.234298 -1913.395423 -1924.657327 -1768.876962 15885 gdb_15886 CCC1C(C)NC1=O 2.58829 1.866840 1.195380 3.6670 72.28 -0.2410 0.0384 0.2794 1049.8974 0.165038 -365.098119 -365.089301 -365.088357 -365.131560 32.098 -1798.468404 -1809.821297 -1820.490833 -1672.331565 15886 gdb_15887 CCC1C(C)OC1=N 2.64575 1.851750 1.206690 2.6842 72.72 -0.2584 0.0304 0.2888 1047.1548 0.165112 -365.076919 -365.068314 -365.067370 -365.110078 31.549 -1785.165214 -1796.651766 -1807.321301 -1658.851417 15887 gdb_15888 CCC1C(C)OC1=O 2.67055 1.857970 1.214380 4.1021 67.65 -0.2663 0.0131 0.2794 1027.0368 0.153096 -384.981623 -384.973157 -384.972213 -385.014736 30.531 -1737.637054 -1748.322278 -1758.398817 -1618.031957 15888 gdb_15889 CCC1C(O)CC1=O 2.69331 1.815780 1.240800 3.2724 68.61 -0.2375 -0.0177 0.2199 1015.6170 0.151896 -384.948802 -384.940115 -384.939171 -384.982263 31.616 -1717.041582 -1727.588125 -1737.664665 -1597.654857 15889 gdb_15890 CCC1N(C)CC1=O 2.66489 1.815960 1.173880 2.6139 72.50 -0.2198 -0.0209 0.1989 1054.4141 0.163694 -365.053962 -365.045165 -365.044221 -365.087305 31.919 -1770.759489 -1782.125560 -1792.795096 -1644.561154 15890 gdb_15891 CCN1C(C)CC1=O 2.35583 2.012750 1.214700 3.7565 73.58 -0.2385 0.0381 0.2766 1045.4831 0.164886 -365.098660 -365.089871 -365.088926 -365.132412 31.653 -1798.807887 -1810.178977 -1820.847885 -1672.866203 15891 gdb_15892 CN1CC(=O)C1CO 2.33899 2.123400 1.350720 3.9349 65.77 -0.2451 -0.0281 0.2169 953.3097 0.140777 -400.983357 -400.975098 -400.974154 -401.016185 29.936 -1590.120984 -1600.046921 -1609.530465 -1476.714420 15892 gdb_15893 CNC1C(C)OC1=N 2.65332 1.993220 1.263600 2.9064 69.88 -0.2299 0.0258 0.2557 995.7073 0.153791 -381.110633 -381.102146 -381.101202 -381.143656 30.793 -1657.716881 -1668.388299 -1678.464838 -1537.695117 15893 gdb_15894 CNC1C(C)OC1=O 2.68263 1.996030 1.273090 4.4454 64.77 -0.2362 0.0088 0.2450 975.4842 0.141701 -401.014822 -401.006443 -401.005499 -401.047863 29.818 -1609.865554 -1619.716191 -1629.199734 -1496.592650 15894 gdb_15895 COC1C(C)CC1=O 2.65142 1.929430 1.306750 2.1754 68.81 -0.2257 -0.0244 0.2013 989.0128 0.151583 -384.937529 -384.928784 -384.927839 -384.971020 31.219 -1709.967673 -1720.477821 -1730.553733 -1590.599773 15895 gdb_15896 COC1C(C)NC1=O 2.55835 2.091700 1.279220 2.8118 65.86 -0.2308 0.0260 0.2567 970.1469 0.140995 -401.010242 -401.001596 -401.000652 -401.043614 30.505 -1606.991563 -1616.674655 -1626.158198 -1493.926364 15896 gdb_15897 COC1C(C)OC1=N 2.61918 2.076030 1.290410 1.8103 66.34 -0.2534 0.0171 0.2705 967.4190 0.141031 -400.989054 -400.980619 -400.979675 -401.022167 29.973 -1593.695902 -1603.511398 -1612.994942 -1480.468179 15897 gdb_15898 COC1C(C)OC1=O 2.63149 2.074690 1.293740 3.4219 61.29 -0.2522 -0.0003 0.2518 950.6311 0.128965 -420.892297 -420.883982 -420.883038 -420.925411 28.990 -1545.250953 -1554.253197 -1563.143744 -1438.761420 15898 gdb_15899 COC1C(O)CC1=O 2.50452 2.148590 1.276210 1.2468 61.58 -0.2364 -0.0395 0.1969 943.8954 0.128125 -420.860586 -420.852160 -420.851216 -420.894003 29.898 -1525.352015 -1534.284605 -1543.175153 -1419.052618 15899 gdb_15900 OCC1C(O)CC1=O 2.84387 1.860100 1.283100 4.3156 61.26 -0.2492 -0.0299 0.2193 943.9613 0.129025 -420.871090 -420.862900 -420.861956 -420.904006 29.841 -1531.943369 -1541.024052 -1549.914600 -1425.329590 15900 gdb_15901 CC1CC(C)C1CO 2.52468 1.761910 1.179090 1.2398 78.10 -0.2596 0.0745 0.3341 1102.9626 0.199433 -350.195690 -350.186305 -350.185360 -350.229271 35.096 -2007.956636 -2021.620017 -2034.067913 -1862.159313 15901 gdb_15902 CC1CC(O)C1CO 2.71876 1.755820 1.214120 2.6988 70.10 -0.2533 0.0579 0.3112 1040.8963 0.176935 -386.125854 -386.117156 -386.116212 -386.158679 33.056 -1827.800685 -1840.117432 -1851.379963 -1694.643903 15902 gdb_15903 CC1OC(C)C1CO 2.59958 1.790980 1.238600 2.1040 71.01 -0.2382 0.0683 0.3066 1043.6914 0.175585 -386.124387 -386.115174 -386.114230 -386.158438 33.426 -1826.880129 -1838.873709 -1850.136240 -1694.492673 15903 gdb_15904 CCC1C(C)CC1C 2.51454 1.619960 1.258490 0.1033 84.59 -0.2724 0.0749 0.3473 1139.7279 0.222870 -314.272502 -314.262871 -314.261927 -314.306308 36.343 -2192.490091 -2207.776837 -2221.411353 -2033.719018 15904 gdb_15905 CCC1C(C)CC1O 2.52790 1.764130 1.180600 1.4598 78.20 -0.2525 0.0722 0.3247 1108.5526 0.199555 -350.200614 -350.191296 -350.190352 -350.234075 35.086 -2011.046491 -2024.751915 -2037.200438 -1865.173866 15905 gdb_15906 CCC1C(C)OC1C 2.48814 1.758400 1.208700 1.6127 78.02 -0.2372 0.0805 0.3177 1109.1288 0.198967 -350.203087 -350.193643 -350.192699 -350.237542 34.723 -2012.598321 -2026.224678 -2038.673202 -1867.349440 15906 gdb_15907 CCC1C(O)CC1O 2.91467 1.628450 1.395420 2.4605 70.97 -0.2460 0.0597 0.3058 1009.1149 0.176556 -386.127970 -386.119246 -386.118302 -386.161025 33.108 -1829.128494 -1841.428926 -1852.691457 -1696.116039 15907 gdb_15908 CN1CC(O)C1CO 2.50914 1.942190 1.227630 1.8601 68.02 -0.2264 0.0676 0.2940 1012.8916 0.164940 -402.160095 -402.151297 -402.150353 -402.193777 32.237 -1700.683049 -1712.047865 -1722.717400 -1574.441416 15908 gdb_15909 COC1C(C)CC1C 2.39728 1.950740 1.231250 1.0300 78.87 -0.2399 0.0770 0.3169 1085.3884 0.198982 -350.192473 -350.183044 -350.182100 -350.226308 34.695 -2005.937940 -2019.573711 -2032.022234 -1860.300004 15909 gdb_15910 COC1C(C)CC1O 2.53716 1.955420 1.265010 1.2762 71.30 -0.2392 0.0692 0.3084 1026.3187 0.176022 -386.120331 -386.111385 -386.110440 -386.153716 33.047 -1824.334953 -1836.496077 -1847.757981 -1691.529576 15910 gdb_15911 COC1C(C)OC1C 2.55000 1.919710 1.317720 2.1973 71.63 -0.2427 0.0757 0.3185 1020.8612 0.174966 -386.120797 -386.111542 -386.110597 -386.154893 33.079 -1824.627372 -1836.594596 -1847.856500 -1692.268154 15911 gdb_15912 COC1C(O)CC1O 2.53283 2.045220 1.292240 1.7332 63.77 -0.2470 0.0563 0.3034 968.0052 0.152820 -422.046207 -422.037693 -422.036748 -422.079130 31.590 -1641.488243 -1652.142718 -1662.218630 -1521.507895 15912 gdb_15913 OCC1C(O)CC1O 2.75005 1.831630 1.243400 4.4626 63.59 -0.2435 0.0572 0.3007 981.3363 0.153082 -422.050601 -422.041966 -422.041021 -422.083456 32.185 -1644.245517 -1654.824064 -1664.899976 -1524.222499 15913 gdb_15914 C#CC12CCC1CC2 3.36593 1.862890 1.509030 0.7567 78.09 -0.2426 0.0418 0.2843 906.9539 0.153751 -310.612958 -310.605308 -310.604364 -310.646507 29.396 -1779.648154 -1790.846680 -1800.923220 -1660.828698 15914 gdb_15915 C#CC12CCC1CO2 3.56699 1.918490 1.556160 1.8972 71.04 -0.2457 0.0194 0.2651 858.1434 0.129920 -346.533561 -346.526338 -346.525394 -346.565038 27.671 -1593.492590 -1603.181329 -1612.071876 -1486.487872 15915 gdb_15916 C#CC12CCC1OC2 3.58738 1.871010 1.518620 1.3202 70.90 -0.2476 0.0293 0.2769 865.9848 0.130068 -346.534445 -346.527215 -346.526271 -346.565952 27.636 -1594.047308 -1603.731654 -1612.622201 -1487.061416 15916 gdb_15917 C#CC12CNC1CN2 3.59730 1.898910 1.529940 1.3358 71.13 -0.2250 0.0273 0.2523 859.9504 0.131141 -342.689102 -342.681834 -342.680890 -342.720553 28.038 -1530.220857 -1539.880731 -1548.771278 -1422.839634 15917 gdb_15918 C#CC12CNC1CO2 3.68192 1.930470 1.557540 2.4445 67.65 -0.2312 0.0145 0.2457 836.3803 0.118631 -362.570363 -362.563312 -362.562368 -362.601523 26.999 -1467.982004 -1476.889495 -1485.187046 -1367.155741 15918 gdb_15919 C#CC12COC1CN2 3.71146 1.897540 1.533160 0.6690 67.49 -0.2306 0.0187 0.2493 842.3449 0.118622 -362.571521 -362.564462 -362.563518 -362.602727 26.938 -1468.708660 -1477.611130 -1485.908682 -1367.911262 15919 gdb_15920 C#CC12COC1CO2 3.78478 1.928090 1.561310 1.2451 63.95 -0.2514 0.0057 0.2571 819.1923 0.106108 -382.452016 -382.445147 -382.444203 -382.483039 25.914 -1405.989135 -1414.122279 -1421.826835 -1311.814467 15920 gdb_15921 N#CC12CCC1CC2 3.35710 1.888700 1.522910 4.2540 72.34 -0.2831 0.0210 0.3041 880.8067 0.143793 -326.721559 -326.714341 -326.713397 -326.754070 27.133 -1699.192088 -1709.772517 -1719.256061 -1586.098651 15921 gdb_15922 N#CC12CCC1CN2 3.47490 1.917720 1.543130 4.9084 68.87 -0.2423 0.0104 0.2527 855.2482 0.132418 -342.759053 -342.752082 -342.751138 -342.790339 26.484 -1574.115739 -1583.961983 -1592.852530 -1466.630978 15922 gdb_15923 N#CC12CCC1CO2 3.55917 1.944130 1.570540 4.5863 65.39 -0.2716 -0.0026 0.2690 832.8172 0.119699 -362.639043 -362.632178 -362.631233 -362.670332 25.587 -1511.079323 -1520.103529 -1528.400453 -1410.334008 15923 gdb_15924 N#CC12CCC1NC2 3.47072 1.908840 1.533790 3.3321 69.18 -0.2412 0.0158 0.2570 855.3902 0.132520 -342.759757 -342.752783 -342.751839 -342.791014 26.495 -1574.557505 -1584.401867 -1593.292414 -1467.054546 15924 gdb_15925 N#CC12CCC1OC2 3.57712 1.896120 1.532180 3.1355 65.39 -0.2678 0.0069 0.2747 840.2391 0.119938 -362.641034 -362.634183 -362.633239 -362.672350 25.461 -1512.328693 -1521.361685 -1529.659237 -1411.600321 15925 gdb_15926 N#CC12CCN1CC2 3.47612 1.953140 1.577650 4.7080 68.54 -0.2364 0.0035 0.2399 845.9463 0.131986 -342.751845 -342.744810 -342.743866 -342.783757 26.263 -1569.592654 -1579.398737 -1588.289285 -1462.500713 15926 gdb_15927 N#CC12CNC1CN2 3.58923 1.925150 1.543330 3.9527 65.58 -0.2446 0.0054 0.2499 834.3284 0.120977 -358.796107 -358.789221 -358.788277 -358.827306 25.919 -1448.763286 -1457.773688 -1466.071240 -1347.601305 15927 gdb_15928 N#CC12CNC1CO2 3.67138 1.956590 1.572550 3.9289 62.15 -0.2514 -0.0084 0.2431 811.0674 0.108361 -378.675049 -378.668358 -378.667414 -378.706013 24.934 -1385.069240 -1393.313453 -1401.018009 -1290.497359 15928 gdb_15929 N#CC12COC1CN2 3.70283 1.922520 1.546220 3.6260 62.01 -0.2512 -0.0041 0.2471 817.0228 0.108390 -378.677121 -378.670423 -378.669479 -378.708132 24.863 -1386.369439 -1394.609260 -1402.313815 -1291.827050 15929 gdb_15930 N#CC12COC1CO2 3.77420 1.952890 1.575850 2.9406 58.52 -0.2758 -0.0181 0.2578 794.2256 0.095780 -398.555204 -398.548683 -398.547739 -398.586047 23.890 -1322.136363 -1329.598700 -1336.710259 -1234.226117 15930 gdb_15931 O=CC12CCC1CC2 3.34531 1.889930 1.504270 2.8091 72.29 -0.2438 -0.0243 0.2195 894.3075 0.153998 -347.791486 -347.783992 -347.783048 -347.823941 28.025 -1755.000228 -1766.296018 -1776.372557 -1635.238253 15931 gdb_15932 O=CC12CCC1CO2 3.39425 1.980730 1.562500 2.7213 64.95 -0.2453 -0.0392 0.2062 844.3931 0.129982 -383.712962 -383.705765 -383.704821 -383.744739 26.497 -1569.392479 -1579.096906 -1587.987453 -1462.319991 15932 gdb_15933 O=CC12CCC1OC2 3.52715 1.905590 1.514230 2.9182 65.20 -0.2531 -0.0370 0.2161 855.0907 0.130218 -383.711391 -383.704225 -383.703281 -383.743217 26.330 -1568.406662 -1578.130542 -1587.021089 -1461.364922 15933 gdb_15934 O=CC12CCN1CC2 3.49293 1.926910 1.541820 2.9244 68.01 -0.2241 -0.0320 0.1921 864.0262 0.142323 -363.823545 -363.816211 -363.815266 -363.855742 27.138 -1626.513368 -1637.020379 -1646.503295 -1512.966870 15934 gdb_15935 O=CC12CNC1CN2 3.47213 1.961190 1.545460 1.9067 65.54 -0.2298 -0.0342 0.1956 842.8642 0.131528 -379.870533 -379.863400 -379.862456 -379.902101 26.668 -1507.394590 -1517.138549 -1526.029097 -1399.830762 15935 gdb_15936 O=CC12CNC1CO2 3.48700 2.001910 1.570400 2.0881 62.00 -0.2367 -0.0444 0.1923 821.2301 0.118749 -399.750123 -399.743124 -399.742180 -399.781545 25.799 -1444.107169 -1453.046663 -1461.344214 -1343.189290 15936 gdb_15937 O=CC12COC1CN2 3.57440 1.961810 1.545510 2.6047 61.66 -0.2379 -0.0419 0.1960 826.4844 0.118907 -399.751379 -399.744403 -399.743458 -399.782845 25.649 -1444.895321 -1453.849247 -1462.146171 -1344.005051 15937 gdb_15938 O=CC12COC1CO2 3.57821 2.002400 1.572710 1.9482 58.07 -0.2584 -0.0524 0.2061 804.7587 0.106152 -419.630286 -419.623433 -419.622489 -419.661647 24.784 -1381.179312 -1389.321869 -1397.026424 -1286.960718 15938 gdb_15939 CCC12CCC1CC2 3.27770 1.709310 1.400620 0.1446 81.17 -0.2559 0.0794 0.3352 1014.3309 0.201082 -313.053618 -313.045326 -313.044382 -313.086940 31.861 -2055.481031 -2069.830906 -2082.279430 -1909.777206 15939 gdb_15940 CCC12CCC1CO2 3.44972 1.783620 1.463350 1.5729 74.29 -0.2363 0.0727 0.3090 956.4982 0.177231 -348.980820 -348.972847 -348.971902 -349.013186 30.303 -1873.466398 -1886.238716 -1897.500620 -1740.277612 15940 gdb_15941 CCC12CCC1OC2 3.45419 1.716750 1.412700 1.8797 74.02 -0.2378 0.0663 0.3041 972.5132 0.177347 -348.976453 -348.968498 -348.967553 -349.008822 30.165 -1870.726066 -1883.509679 -1894.771583 -1737.539163 15941 gdb_15942 CCC12COC1CO2 3.62976 1.790260 1.471350 1.4990 67.20 -0.2438 0.0556 0.2994 916.5693 0.153426 -384.900451 -384.892777 -384.891832 -384.932545 28.593 -1686.700894 -1697.883104 -1707.959016 -1566.456364 15942 gdb_15943 COC12CCC1CC2 3.34854 1.851830 1.485700 0.9448 74.40 -0.2365 0.0835 0.3200 941.7260 0.176996 -348.970921 -348.962817 -348.961872 -349.004388 30.421 -1867.254686 -1879.944800 -1891.206704 -1734.756788 15943 gdb_15944 COC12CCC1OC2 3.53153 1.859850 1.497540 2.1326 67.33 -0.2398 0.0610 0.3008 900.8343 0.153219 -384.891382 -384.883611 -384.882667 -384.923674 28.738 -1681.010015 -1692.131357 -1702.207896 -1560.889732 15944 gdb_15945 OCC12CCC1CC2 3.33357 1.738560 1.420520 1.3844 74.31 -0.2592 0.0696 0.3289 960.7020 0.177548 -348.973882 -348.965754 -348.964810 -349.007217 30.593 -1869.112740 -1881.787794 -1893.050326 -1736.532011 15945 gdb_15946 OCC12CCC1CO2 3.53042 1.820430 1.488910 2.4422 67.01 -0.2439 0.0605 0.3045 899.8791 0.154274 -384.902202 -384.894619 -384.893675 -384.934355 28.613 -1687.799662 -1699.038976 -1709.115515 -1567.592156 15946 gdb_15947 OCC12CCC1OC2 3.51851 1.746590 1.432860 2.4986 67.27 -0.2388 0.0588 0.2976 918.7502 0.153853 -384.896360 -384.888579 -384.887634 -384.928803 28.871 -1684.133755 -1695.248821 -1705.324733 -1564.108226 15947 gdb_15948 OCC12CNC1CO2 3.63362 1.829530 1.491250 2.5069 63.66 -0.2267 0.0570 0.2837 877.7505 0.143006 -400.938844 -400.931435 -400.930491 -400.970696 27.936 -1562.188676 -1572.647996 -1582.131539 -1448.169663 15948 gdb_15949 OCC12COC1CN2 3.64126 1.786610 1.463050 1.1326 63.58 -0.2339 0.0498 0.2837 885.9488 0.143324 -400.939407 -400.932069 -400.931125 -400.971308 27.585 -1562.541963 -1573.045836 -1582.529380 -1448.553698 15949 gdb_15950 OCC12COC1CO2 3.71503 1.822740 1.493250 1.6167 60.04 -0.2530 0.0448 0.2979 861.3767 0.130474 -420.820896 -420.813632 -420.812688 -420.852682 26.918 -1500.446183 -1510.107939 -1518.998486 -1393.123318 15950 gdb_15951 C#CC1CCC11CC1 2.99649 1.907240 1.350010 0.6590 78.08 -0.2530 0.0462 0.2992 955.4004 0.153112 -310.611034 -310.603193 -310.602249 -310.643084 30.380 -1778.440827 -1789.519499 -1799.596038 -1658.680735 15951 gdb_15952 C#CC1CCC11CN1 3.04113 1.917740 1.352460 1.0726 74.52 -0.2409 0.0380 0.2789 934.0943 0.141997 -326.653800 -326.646149 -326.645205 -326.685659 29.424 -1656.672706 -1666.981424 -1676.464967 -1543.170133 15952 gdb_15953 C#CC1CCC11CO1 3.10154 1.901640 1.346360 1.7061 70.71 -0.2506 0.0410 0.2915 922.6945 0.129201 -346.536988 -346.529433 -346.528489 -346.568824 28.702 -1595.643063 -1605.123469 -1614.014016 -1488.863621 15953 gdb_15954 C#CC1COC11CC1 3.24737 1.863060 1.370410 1.1651 70.51 -0.2331 0.0365 0.2696 917.1171 0.128926 -346.530328 -346.522683 -346.521738 -346.562405 28.859 -1591.463853 -1600.887783 -1609.777703 -1484.835641 15954 gdb_15955 C#CC1NCC11CO1 3.17337 1.905490 1.352610 0.6767 67.24 -0.2423 0.0266 0.2689 903.5724 0.117852 -362.571157 -362.563735 -362.562791 -362.602881 27.885 -1468.480247 -1477.154931 -1485.452482 -1368.007898 15955 gdb_15956 C#CC1OCC11CC1 3.13196 1.904240 1.376040 1.9337 70.61 -0.2522 0.0177 0.2699 916.3969 0.129114 -346.526687 -346.519050 -346.518106 -346.558825 28.616 -1589.179093 -1598.608043 -1607.498590 -1482.589159 15956 gdb_15957 C#CC1OCC11CN1 3.18398 1.911620 1.375210 1.8297 67.18 -0.2538 0.0100 0.2639 896.1018 0.117927 -362.567958 -362.560502 -362.559558 -362.599919 27.687 -1466.472845 -1475.126194 -1483.423746 -1366.149216 15957 gdb_15958 C#CC1OCC11CO1 3.25868 1.894690 1.370160 1.7589 63.46 -0.2596 0.0096 0.2691 883.7738 0.105091 -382.450226 -382.442866 -382.441922 -382.482132 26.980 -1404.865894 -1412.690931 -1420.395487 -1311.245316 15958 gdb_15959 N#CC1CCC11CC1 2.99995 1.933480 1.363530 4.0515 72.68 -0.2852 0.0254 0.3107 928.6327 0.143014 -326.719604 -326.712138 -326.711194 -326.751521 28.190 -1697.965308 -1708.390115 -1717.873658 -1584.499131 15959 gdb_15960 N#CC1CCC11CN1 3.04736 1.942430 1.365510 2.7647 69.28 -0.2590 0.0168 0.2758 907.6037 0.131771 -342.761607 -342.754316 -342.753372 -342.793339 27.296 -1575.718397 -1585.363838 -1594.254385 -1468.513505 15960 gdb_15961 N#CC1CCC11CO1 3.10801 1.927040 1.360170 3.6939 65.52 -0.2786 0.0193 0.2979 895.7131 0.118988 -362.644555 -362.637363 -362.636419 -362.676259 26.566 -1514.538152 -1523.357164 -1531.654715 -1414.053253 15961 gdb_15962 N#CC1CNC11CC1 3.16788 1.883400 1.376910 4.5701 69.01 -0.2300 0.0234 0.2535 910.0584 0.131307 -342.755800 -342.748292 -342.747347 -342.788842 27.640 -1572.074452 -1581.583724 -1590.473644 -1465.691597 15962 gdb_15963 N#CC1COC11CC1 3.26102 1.884020 1.384520 2.8294 65.43 -0.2505 0.0143 0.2647 890.4946 0.118719 -362.636997 -362.629721 -362.628777 -362.668920 26.723 -1509.795439 -1518.561740 -1526.859291 -1409.447965 15963 gdb_15964 N#CC1NCC11CC1 3.06139 1.943630 1.372170 4.6592 69.12 -0.2487 0.0120 0.2607 908.7011 0.131609 -342.753921 -342.746581 -342.745637 -342.785657 27.461 -1570.895363 -1580.510056 -1589.400603 -1463.692980 15964 gdb_15965 N#CC1NCC11CN1 3.11585 1.947570 1.372650 3.3097 65.75 -0.2568 0.0038 0.2606 888.4459 0.120314 -358.795202 -358.788022 -358.787078 -358.826820 26.584 -1448.195391 -1457.021305 -1465.318856 -1347.296336 15965 gdb_15966 N#CC1NCC11CO1 3.18770 1.926460 1.366460 3.7364 62.03 -0.2628 0.0048 0.2676 876.9540 0.107537 -378.677620 -378.670543 -378.669598 -378.709194 25.854 -1386.682566 -1394.684561 -1402.388489 -1292.493465 15966 gdb_15967 N#CC1OCC11CC1 3.15456 1.921450 1.391750 4.3760 65.29 -0.2762 -0.0042 0.2720 889.9691 0.118861 -362.632320 -362.625048 -362.624103 -362.664223 26.565 -1506.860580 -1515.629390 -1523.926314 -1406.500555 15967 gdb_15968 N#CC1OCC11CN1 3.20174 1.932010 1.390670 2.9564 62.00 -0.2729 -0.0123 0.2607 869.6519 0.107591 -378.672747 -378.665643 -378.664699 -378.704513 25.669 -1383.624715 -1391.609767 -1399.314322 -1289.556095 15968 gdb_15969 N#CC1OCC11CO1 3.27923 1.913640 1.385690 3.2002 58.32 -0.2882 -0.0135 0.2747 857.2284 0.094745 -398.554556 -398.547544 -398.546600 -398.586283 24.967 -1321.729737 -1328.883967 -1335.995526 -1234.374209 15969 gdb_15970 O=CC1CCC11CC1 2.95497 1.798660 1.294440 2.8697 72.69 -0.2443 -0.0238 0.2205 976.8136 0.153039 -347.787591 -347.779670 -347.778726 -347.820874 29.181 -1752.556081 -1763.583924 -1773.660464 -1633.313683 15970 gdb_15971 O=CC1CCC11CN1 2.91471 1.909670 1.329760 2.0239 69.63 -0.2442 -0.0301 0.2142 937.5471 0.141841 -363.830578 -363.822850 -363.821906 -363.863514 28.257 -1630.926639 -1641.186411 -1650.669955 -1517.843870 15971 gdb_15972 O=CC1CCC11CO1 3.28551 1.786390 1.362160 1.1688 65.58 -0.2521 -0.0287 0.2234 914.0884 0.129124 -383.714421 -383.706854 -383.705910 -383.746961 27.434 -1570.308015 -1579.780263 -1588.670810 -1463.714316 15972 gdb_15973 O=CC1COC11CC1 3.24139 1.747550 1.316590 1.3119 65.51 -0.2395 -0.0330 0.2065 936.5513 0.128952 -383.707462 -383.699802 -383.698858 -383.740319 27.658 -1565.941179 -1575.355069 -1584.245617 -1459.546401 15973 gdb_15974 O=CC1NCC11CN1 2.88194 2.046650 1.371820 1.8693 65.79 -0.2374 -0.0313 0.2061 898.4689 0.130505 -379.869087 -379.861489 -379.860545 -379.901590 27.549 -1506.487212 -1515.939380 -1524.829927 -1399.510105 15974 gdb_15975 O=CC1NCC11CO1 2.94363 2.004620 1.355040 2.8493 61.99 -0.2430 -0.0320 0.2110 892.3603 0.117589 -399.750645 -399.743090 -399.742146 -399.783654 26.858 -1444.434729 -1453.025327 -1461.322879 -1344.512706 15975 gdb_15976 O=CC1OCC11CC1 2.84568 2.059740 1.381030 2.4730 64.91 -0.2437 -0.0336 0.2101 900.8195 0.128898 -383.706366 -383.698665 -383.697721 -383.739187 27.586 -1565.253430 -1574.641592 -1583.532139 -1458.836061 15976 gdb_15977 O=CC1OCC11CN1 2.88835 2.077540 1.385010 1.0784 61.83 -0.2476 -0.0403 0.2073 878.7395 0.117729 -399.748037 -399.740541 -399.739597 -399.780503 26.661 -1442.798186 -1451.425807 -1459.723358 -1342.535425 15977 gdb_15978 O=CC1OCC11CO1 3.57183 1.761850 1.394490 2.4856 58.61 -0.2534 -0.0362 0.2172 873.7375 0.105003 -419.626357 -419.619045 -419.618101 -419.658635 25.742 -1378.713829 -1386.568359 -1394.272915 -1285.070661 15978 gdb_15979 C1CC12CCN2C=O 3.55453 1.688490 1.281630 4.2301 71.07 -0.2271 0.0254 0.2524 964.1157 0.142148 -363.855644 -363.847907 -363.846963 -363.888470 28.164 -1646.655780 -1656.909904 -1666.393448 -1533.503984 15979 gdb_15980 CN=C1NCC11CO1 3.87528 1.609130 1.252010 3.5752 69.26 -0.2292 0.0117 0.2409 982.4577 0.129778 -379.877846 -379.869888 -379.868944 -379.910401 28.532 -1511.983563 -1521.209828 -1530.100375 -1405.039087 15980 gdb_15981 CN=C1C2(CC2)CO1 3.80320 1.613700 1.264820 2.1537 72.62 -0.2416 0.0298 0.2714 998.0894 0.141802 -363.842125 -363.834092 -363.833148 -363.874985 28.792 -1638.172485 -1648.240867 -1657.724411 -1525.042025 15981 gdb_15982 CN=C1OCC11CN1 3.84509 1.636390 1.272180 1.0029 69.10 -0.2471 0.0158 0.2629 972.8501 0.130761 -379.883140 -379.875326 -379.874382 -379.915681 27.793 -1515.305596 -1524.622222 -1533.512769 -1408.352334 15982 gdb_15983 CN=C1OCC11CO1 3.99914 1.603140 1.259440 2.2554 65.45 -0.2564 0.0048 0.2612 965.8914 0.117723 -399.760168 -399.752435 -399.751491 -399.792730 27.136 -1450.410497 -1458.889399 -1467.186951 -1350.207978 15983 gdb_15984 CCC1CCC11CC1 3.28768 1.494180 1.176360 0.1384 82.42 -0.2597 0.0900 0.3496 1125.8190 0.200251 -313.052685 -313.044058 -313.043113 -313.085816 33.003 -2054.895565 -2069.035225 -2081.483121 -1909.071886 15984 gdb_15985 CCC1CCC11CO1 3.37634 1.500000 1.175510 1.7961 75.00 -0.2542 0.0755 0.3297 1089.1814 0.176527 -348.979707 -348.971398 -348.970454 -349.012524 31.259 -1872.767980 -1885.329455 -1896.591987 -1739.862201 15985 gdb_15986 CCC1COC11CC1 3.60898 1.469560 1.195630 1.7680 75.07 -0.2230 0.0785 0.3015 1085.1401 0.176167 -348.974418 -348.965963 -348.965019 -349.007731 31.480 -1869.449085 -1881.918944 -1893.181475 -1736.854551 15986 gdb_15987 CCC1OCC11CC1 3.61634 1.490980 1.209210 1.6506 75.38 -0.2388 0.0763 0.3151 1076.8973 0.176494 -348.975551 -348.967166 -348.966222 -349.008537 31.270 -1870.160053 -1882.673837 -1893.936369 -1737.360323 15987 gdb_15988 CCC1OCC11CN1 3.66739 1.496400 1.209020 1.9354 71.78 -0.2427 0.0648 0.3075 1055.2120 0.165293 -365.017068 -365.008851 -365.007907 -365.049927 30.350 -1747.608172 -1759.338198 -1770.007734 -1621.106123 15988 gdb_15989 CCC1OCC11CO1 3.73741 1.491230 1.204300 1.7318 68.11 -0.2518 0.0721 0.3239 1041.9654 0.152536 -384.899776 -384.891660 -384.890716 -384.932579 29.620 -1686.277325 -1697.182177 -1707.258716 -1566.477700 15989 gdb_15990 COC1CCC11CC1 3.27016 1.660560 1.264820 1.0322 76.21 -0.2426 0.0841 0.3267 1037.5667 0.176459 -348.969789 -348.961409 -348.960465 -349.002742 31.306 -1866.544346 -1879.061268 -1890.323799 -1733.723908 15990 gdb_15991 COC1CCC11CN1 3.30431 1.669440 1.266400 2.0671 72.50 -0.2399 0.0751 0.3150 1015.8034 0.165382 -365.012350 -365.004154 -365.003210 -365.045126 30.351 -1744.647585 -1756.390788 -1767.060324 -1618.093452 15991 gdb_15992 COC1CCC11CO1 3.36377 1.658710 1.260830 2.1493 68.73 -0.2536 0.0670 0.3206 1004.0934 0.152539 -384.895259 -384.887153 -384.886209 -384.928021 29.657 -1683.442867 -1694.353994 -1704.430533 -1563.617514 15992 gdb_15993 COC1COC11CC1 3.57137 1.623160 1.276040 2.0897 68.91 -0.2279 0.0717 0.2996 1002.0372 0.152210 -384.888530 -384.880320 -384.879375 -384.921584 29.843 -1679.220359 -1690.066225 -1700.142137 -1559.578238 15993 gdb_15994 OCC1CCC11CC1 3.34902 1.510180 1.187000 1.2465 75.19 -0.2602 0.0763 0.3365 1068.1005 0.176779 -348.972548 -348.964099 -348.963155 -349.005738 31.735 -1868.275643 -1880.749267 -1892.011799 -1735.603925 15994 gdb_15995 OCC1CCC11CN1 2.73260 2.015190 1.338240 2.9656 71.53 -0.2314 0.0622 0.2936 960.3793 0.166109 -365.018077 -365.009974 -365.009030 -365.050549 30.604 -1748.241329 -1760.042891 -1770.712426 -1621.496434 15995 gdb_15996 OCC1CCC11CO1 3.44257 1.517460 1.186550 2.2902 67.97 -0.2591 0.0714 0.3305 1030.7661 0.152975 -384.899410 -384.891285 -384.890341 -384.932191 30.013 -1686.047657 -1696.946861 -1707.023400 -1566.234226 15996 gdb_15997 OCC1COC11CC1 3.73667 1.483710 1.216440 2.1598 67.98 -0.2247 0.0676 0.2923 1022.5387 0.152847 -384.894491 -384.886284 -384.885339 -384.927555 30.152 -1682.960940 -1693.808688 -1703.884600 -1563.325094 15997 gdb_15998 OCC1OCC11CC1 3.80600 1.498480 1.229840 2.6719 67.82 -0.2444 0.0585 0.3029 1013.3623 0.153676 -384.897166 -384.889251 -384.888307 -384.929701 29.521 -1684.639527 -1695.670508 -1705.747047 -1564.671729 15998 gdb_15999 OCC1OCC11CN1 3.85624 1.504580 1.228550 1.7027 64.33 -0.2471 0.0496 0.2967 992.0132 0.142374 -400.938439 -400.930664 -400.929720 -400.970918 28.649 -1561.934534 -1572.164186 -1581.647730 -1448.308970 15999 gdb_16000 OCC1OCC11CO1 3.92320 1.499630 1.222160 2.3400 60.68 -0.2564 0.0532 0.3095 979.1549 0.129531 -420.820642 -420.812944 -420.812000 -420.853119 27.962 -1500.286795 -1509.676212 -1518.566760 -1393.397540 16000 gdb_16001 C1CC12CC=CCO2 3.79109 1.960160 1.566180 1.1164 72.76 -0.2406 0.0255 0.2660 866.2526 0.154980 -347.795632 -347.788680 -347.787735 -347.826463 27.866 -1757.601881 -1769.237780 -1779.313692 -1636.820831 16001 gdb_16002 C1CC2(CC2)CC=C1 3.62763 1.842590 1.476130 0.1188 79.71 -0.2354 0.0335 0.2689 929.2897 0.179409 -311.877990 -311.870814 -311.869869 -311.909019 29.187 -1945.615500 -1958.888570 -1970.150474 -1811.843759 16002 gdb_16003 C1CC12CCN=CO2 4.04521 1.916660 1.551950 2.1632 68.90 -0.2394 0.0286 0.2680 851.1643 0.144090 -363.864273 -363.857496 -363.856552 -363.895098 26.655 -1652.070555 -1662.927088 -1672.410631 -1537.663114 16003 gdb_16004 C1CC12CN=COC2 3.91524 1.919910 1.555600 2.1795 68.36 -0.2442 0.0290 0.2732 849.2246 0.144555 -363.861364 -363.854555 -363.853611 -363.892251 26.433 -1650.245131 -1661.081584 -1670.565127 -1535.876596 16004 gdb_16005 C1NC11COC=NC1 3.98638 1.953780 1.571320 2.1685 64.89 -0.2465 0.0246 0.2711 825.3714 0.133321 -379.901813 -379.895147 -379.894202 -379.932665 25.493 -1527.023071 -1537.060078 -1545.949998 -1419.009947 16005 gdb_16006 C1OC11CCC=CC1 3.74222 1.904980 1.508860 1.7078 72.63 -0.2403 0.0281 0.2685 882.8800 0.155345 -347.803944 -347.796976 -347.796032 -347.834923 27.603 -1762.817736 -1774.443595 -1784.520134 -1642.129557 16006 gdb_16007 C1OC11COC=NC1 4.06138 1.970570 1.572300 2.9163 61.40 -0.2509 0.0220 0.2729 809.1867 0.120329 -399.783398 -399.776780 -399.775836 -399.814282 24.884 -1464.987531 -1474.166106 -1482.463657 -1363.732052 16007 gdb_16008 C1CC=CC2(C1)CC2 3.90350 1.731940 1.392290 0.2812 81.72 -0.2204 0.0312 0.2516 961.4009 0.179647 -311.880425 -311.873259 -311.872314 -311.911477 29.194 -1947.143484 -1960.422830 -1971.684734 -1813.386176 16008 gdb_16009 C1CC12CCOC=N2 4.22207 1.833810 1.489830 2.0102 69.99 -0.2316 0.0262 0.2578 868.8790 0.144458 -363.866325 -363.859583 -363.858639 -363.897117 26.548 -1653.358203 -1664.236699 -1673.720243 -1538.930054 16009 gdb_16010 C1CC12COCC=C2 4.09951 1.787950 1.440580 1.1812 74.90 -0.2296 0.0224 0.2520 907.3923 0.155489 -347.794825 -347.787866 -347.786922 -347.825748 27.669 -1757.095481 -1768.726988 -1778.803527 -1636.372162 16010 gdb_16011 C1COC2(CC2)C=C1 4.12623 1.834240 1.470660 1.0046 75.24 -0.2212 0.0230 0.2442 897.9800 0.155232 -347.798445 -347.791503 -347.790559 -347.829310 27.879 -1759.367064 -1771.009238 -1781.085778 -1638.607349 16011 gdb_16012 C1NC11CCCC=C1 3.97355 1.759800 1.406840 1.3334 78.67 -0.2222 0.0174 0.2396 934.9073 0.168518 -327.923637 -327.916638 -327.915694 -327.954591 28.224 -1825.655232 -1838.150191 -1848.819727 -1698.213802 16012 gdb_16013 C1NC11COCC=C1 4.18791 1.809030 1.448150 2.5124 71.86 -0.2280 0.0086 0.2365 884.1033 0.144308 -363.836662 -363.829875 -363.828931 -363.867465 26.708 -1634.744404 -1645.594662 -1655.078205 -1520.323158 16013 gdb_16014 C1OC11CCCC=C1 4.04230 1.770260 1.409180 1.9146 74.32 -0.2406 0.0109 0.2515 917.5326 0.155565 -347.805699 -347.798760 -347.797816 -347.836675 27.584 -1763.919014 -1775.563071 -1785.639610 -1643.228953 16014 gdb_16015 C1OC11COCC=C1 4.25770 1.822130 1.451340 2.6180 67.47 -0.2438 0.0016 0.2454 866.4683 0.131357 -383.718044 -383.711323 -383.710379 -383.748850 26.054 -1572.581480 -1582.584601 -1591.475148 -1464.899680 16015 gdb_16016 C1CCC2(CC1)CC2 3.50088 1.735480 1.404830 0.1784 81.45 -0.2589 0.0841 0.3429 989.8003 0.203403 -313.087163 -313.079733 -313.078789 -313.118348 30.622 -2076.530820 -2091.421609 -2103.870132 -1929.486009 16016 gdb_16017 C1CCOC2(C1)CC2 3.66312 1.837930 1.486200 1.2468 74.71 -0.2381 0.0873 0.3254 925.9669 0.179229 -349.006384 -348.999211 -348.998267 -349.037344 29.224 -1889.508038 -1902.782363 -1914.044895 -1755.436975 16017 gdb_16018 C1CC2(CC2)COC1 3.67100 1.787610 1.448240 1.2883 74.75 -0.2432 0.0850 0.3282 937.0436 0.179542 -349.003359 -348.996181 -348.995237 -349.034393 28.981 -1887.609823 -1900.881011 -1912.143542 -1753.585196 16018 gdb_16019 C1CC12CCOCC2 3.75499 1.744200 1.433890 1.1978 74.60 -0.2386 0.0869 0.3255 939.3126 0.179580 -349.003769 -348.996622 -348.995678 -349.034751 28.975 -1887.867102 -1901.157742 -1912.420274 -1753.809844 16019 gdb_16020 C1CC12CCOCO2 3.94450 1.849090 1.518580 1.7535 67.39 -0.2506 0.0887 0.3393 876.3726 0.155614 -384.928682 -384.921824 -384.920880 -384.959436 27.430 -1704.416100 -1716.110358 -1726.186898 -1583.330709 16020 gdb_16021 C1CC12COCCO2 3.84954 1.885150 1.526790 0.1857 68.05 -0.2353 0.0915 0.3268 876.2474 0.155254 -384.920408 -384.913462 -384.912517 -384.951248 27.639 -1699.224091 -1710.863128 -1720.939040 -1578.192665 16021 gdb_16022 C1CC12COCOC2 3.86691 1.838340 1.492570 1.7949 67.53 -0.2590 0.0849 0.3439 885.3751 0.155974 -384.924997 -384.918127 -384.917183 -384.955839 27.158 -1702.103730 -1713.790457 -1723.866997 -1581.073559 16022 gdb_16023 C1NC11CCCOC1 3.72340 1.828810 1.472910 1.4714 71.27 -0.2408 0.0784 0.3192 908.2570 0.168350 -365.044987 -365.037961 -365.037017 -365.075966 28.034 -1765.127596 -1777.604985 -1788.274521 -1637.445830 16023 gdb_16024 C1C2(N1)COCOC2 3.94453 1.864790 1.503400 2.6577 64.05 -0.2454 0.0737 0.3191 861.9631 0.144642 -400.964944 -400.958212 -400.957268 -400.995731 26.267 -1578.566660 -1589.450804 -1598.934348 -1463.879351 16024 gdb_16025 C1CCC2(CC1)CO2 3.59156 1.801450 1.443890 1.6960 74.29 -0.2555 0.0819 0.3373 939.0352 0.179397 -349.013360 -349.006141 -349.005197 -349.044516 29.013 -1893.885540 -1907.131000 -1918.393532 -1759.937469 16025 gdb_16026 C1OC11CCCOC1 3.79287 1.837660 1.471360 2.5377 67.60 -0.2443 0.0809 0.3253 892.8262 0.155417 -384.927212 -384.920237 -384.919293 -384.958206 27.410 -1703.493662 -1715.114501 -1725.191041 -1582.558873 16026 gdb_16027 C1COCCC12CO2 3.86384 1.809930 1.473140 1.5372 67.44 -0.2471 0.0839 0.3310 889.0537 0.155550 -384.929509 -384.922569 -384.921624 -384.960458 27.386 -1704.935050 -1716.577852 -1726.653764 -1583.972023 16027 gdb_16028 C1C2(COCO1)CO2 4.01013 1.879520 1.504940 3.1513 60.38 -0.2534 0.0780 0.3314 845.3224 0.131730 -420.846615 -420.839945 -420.839001 -420.877390 25.625 -1516.585087 -1526.619583 -1535.510130 -1408.627811 16028 gdb_16029 CC1C2CCC12C#C 3.31794 1.720290 1.402170 0.8925 80.07 -0.2268 0.0405 0.2673 959.4081 0.153228 -310.613060 -310.605149 -310.604205 -310.644804 30.797 -1779.712160 -1790.746906 -1800.823446 -1659.760050 16029 gdb_16030 CC1C2CCC12C#N 3.30613 1.741370 1.414660 4.4661 74.04 -0.2652 0.0197 0.2849 932.3373 0.143228 -326.721329 -326.713825 -326.712881 -326.752883 28.493 -1699.047761 -1709.448723 -1718.932266 -1585.353798 16030 gdb_16031 CC1C2CNC12C#N 3.40228 1.772420 1.449490 3.8777 70.80 -0.2358 0.0058 0.2416 902.9895 0.131534 -342.752455 -342.744998 -342.744053 -342.784038 27.941 -1569.975435 -1579.516709 -1588.406629 -1462.677043 16031 gdb_16032 CC1C2COC12C#C 3.49142 1.773970 1.458760 1.8464 72.99 -0.2292 0.0163 0.2455 907.0782 0.128963 -346.526695 -346.519022 -346.518077 -346.558329 29.178 -1589.184113 -1598.590473 -1607.480393 -1482.277914 16032 gdb_16033 CC1C2COC12C#N 3.48057 1.794530 1.470780 4.6893 67.06 -0.2596 -0.0068 0.2528 881.3022 0.118761 -362.631269 -362.623964 -362.623020 -362.662741 27.029 -1506.201068 -1514.949171 -1523.246722 -1405.570587 16033 gdb_16034 CC1C2NCC12C#N 3.42803 1.743630 1.414160 3.5977 70.75 -0.2371 0.0154 0.2525 911.3206 0.131668 -342.754545 -342.747094 -342.746149 -342.786119 27.917 -1571.286929 -1580.831968 -1589.721888 -1463.982890 16034 gdb_16035 CC1C2OCC12C#C 3.52490 1.725810 1.405670 1.0038 72.54 -0.2330 0.0311 0.2641 920.4949 0.129013 -346.527697 -346.520000 -346.519055 -346.559369 29.226 -1589.812877 -1599.204176 -1608.094096 -1482.930524 16035 gdb_16036 CC1C2OCC12C#N 3.51027 1.746750 1.417580 3.1427 66.83 -0.2635 0.0084 0.2719 893.8424 0.118915 -362.634196 -362.626891 -362.625947 -362.665688 26.977 -1508.037786 -1516.785889 -1525.083441 -1407.419856 16036 gdb_16037 CC1N2CCC12C#C 3.55414 1.726160 1.429040 1.7915 76.28 -0.2270 0.0204 0.2475 930.7094 0.141448 -326.648969 -326.641203 -326.640259 -326.680598 29.938 -1653.641210 -1663.877764 -1673.361308 -1539.994310 16037 gdb_16038 CC1N2CCC12C#N 3.54087 1.746370 1.440440 4.7839 70.30 -0.2541 -0.0012 0.2529 904.5826 0.131280 -342.754762 -342.747378 -342.746434 -342.786210 27.757 -1571.423098 -1581.010181 -1589.900728 -1464.039993 16038 gdb_16039 CN1C2CCC12C#C 3.47701 1.767020 1.449460 1.4771 76.67 -0.2393 0.0319 0.2712 922.2676 0.141193 -326.644238 -326.636492 -326.635548 -326.675851 29.889 -1650.672465 -1660.921569 -1670.405113 -1537.015525 16039 gdb_16040 CN1C2CCC12C#N 3.45763 1.790120 1.461800 4.8978 70.71 -0.2626 0.0102 0.2727 896.0075 0.131096 -342.750929 -342.743565 -342.742621 -342.782357 27.699 -1569.017856 -1578.617489 -1587.508036 -1461.622201 16040 gdb_16041 NC1C2CNC12C#N 3.50662 1.772890 1.463410 3.0219 67.74 -0.2290 0.0038 0.2328 874.9834 0.120896 -358.796942 -358.789697 -358.788752 -358.828257 27.349 -1449.287256 -1458.072382 -1466.369306 -1348.198066 16041 gdb_16042 NC1C2COC12C#N 3.58547 1.794290 1.482010 3.6838 63.99 -0.2402 -0.0098 0.2304 854.5070 0.108028 -378.674517 -378.667371 -378.666427 -378.705803 26.513 -1384.735405 -1392.694102 -1400.398658 -1290.365582 16042 gdb_16043 NC1C2NCC12C#N 3.60382 1.733740 1.422290 3.6062 67.51 -0.2390 0.0142 0.2531 883.5719 0.121080 -358.799952 -358.792790 -358.791846 -358.831148 27.289 -1451.176058 -1460.013268 -1468.310819 -1350.012195 16043 gdb_16044 NC1C2OCC12C#N 3.67443 1.744490 1.433220 3.8999 63.35 -0.2428 0.0090 0.2518 865.4080 0.107867 -378.676335 -378.669031 -378.668087 -378.707942 26.669 -1385.876217 -1393.735767 -1401.440323 -1291.707824 16044 gdb_16045 OC1C2CCC12C#C 3.51924 1.728500 1.436390 1.8572 72.65 -0.2319 0.0356 0.2675 906.6655 0.129568 -346.537451 -346.529789 -346.528845 -346.568962 29.560 -1595.933600 -1605.346862 -1614.237410 -1488.950218 16045 gdb_16046 OC1C2CCC12C#N 3.50727 1.750650 1.450680 4.9760 66.77 -0.2693 0.0146 0.2839 879.4402 0.119524 -362.644940 -362.637688 -362.636744 -362.676249 27.278 -1514.779743 -1523.561104 -1531.858656 -1414.046978 16046 gdb_16047 OC1C2CNC12C#N 3.61407 1.778010 1.492790 3.6511 63.27 -0.2500 -0.0043 0.2457 847.8124 0.108398 -378.677276 -378.670395 -378.669451 -378.708283 26.094 -1386.466703 -1394.591689 -1402.296245 -1291.921804 16047 gdb_16048 OC1C2COC12C#C 3.70431 1.778780 1.497810 1.6502 65.28 -0.2372 0.0049 0.2422 853.5772 0.105736 -382.450103 -382.442916 -382.441972 -382.481245 27.546 -1404.788711 -1412.722307 -1420.426862 -1310.688716 16048 gdb_16049 OC1C2COC12C#N 3.68937 1.799040 1.508800 3.8397 59.55 -0.2659 -0.0188 0.2471 828.5886 0.095410 -398.553334 -398.546489 -398.545545 -398.584331 25.473 -1320.962921 -1328.221945 -1335.333504 -1233.149311 16049 gdb_16050 OC1C2NCC12C#N 3.74564 1.731250 1.438210 4.4787 63.28 -0.2552 0.0091 0.2643 860.0363 0.108567 -378.679479 -378.672606 -378.671662 -378.710481 26.059 -1387.849105 -1395.979112 -1403.683667 -1293.301069 16050 gdb_16051 OC1C2OCC12C#C 3.81661 1.718290 1.429210 1.0595 64.98 -0.2382 0.0239 0.2620 870.1191 0.105778 -382.450879 -382.443667 -382.442723 -382.482062 27.600 -1405.275658 -1413.193566 -1420.898122 -1311.201391 16051 gdb_16052 OC1C2OCC12C#N 3.80000 1.738620 1.441270 3.1928 59.46 -0.2685 0.0010 0.2694 843.7497 0.095612 -398.556391 -398.549559 -398.548615 -398.587400 25.390 -1322.881216 -1330.148398 -1337.259957 -1235.075136 16052 gdb_16053 CC1C2CCC12C=O 3.31197 1.682000 1.406000 3.3052 74.28 -0.2413 -0.0158 0.2255 953.5528 0.153589 -347.795107 -347.787319 -347.786375 -347.827068 29.337 -1757.272439 -1768.383740 -1778.460280 -1637.200474 16053 gdb_16054 CC1C2COC12C=O 3.48977 1.734360 1.470930 4.3270 67.39 -0.2444 -0.0271 0.2173 900.8168 0.129191 -383.706183 -383.698597 -383.697653 -383.738077 27.837 -1565.138595 -1574.598921 -1583.489469 -1458.139526 16054 gdb_16055 CC1C2OCC12C=O 3.52557 1.687660 1.409130 2.7401 66.98 -0.2476 -0.0264 0.2213 915.2190 0.129260 -383.708554 -383.700925 -383.699981 -383.740517 27.864 -1566.626419 -1576.059762 -1584.950310 -1459.670648 16055 gdb_16056 CC1N2CCC12C=O 3.54757 1.680390 1.433670 3.1065 70.19 -0.2403 -0.0307 0.2095 925.8175 0.141702 -363.829868 -363.822179 -363.821235 -363.861770 28.626 -1630.481108 -1640.765353 -1650.248896 -1516.749494 16056 gdb_16057 CN1C2CCC12C=O 3.44218 1.742240 1.447930 3.1883 70.64 -0.2442 -0.0259 0.2183 916.0729 0.141544 -363.827192 -363.819538 -363.818593 -363.859014 28.567 -1628.801893 -1639.108101 -1648.591017 -1515.020079 16057 gdb_16058 OC1C2CCC12C=O 3.47419 1.699770 1.436060 4.1137 66.87 -0.2447 -0.0221 0.2227 900.6514 0.129892 -383.718147 -383.710591 -383.709647 -383.749901 28.137 -1572.646113 -1582.125264 -1591.015812 -1465.559192 16058 gdb_16059 OC1C2COC12C=O 3.64121 1.752990 1.513390 3.2681 59.69 -0.2485 -0.0356 0.2129 845.9363 0.105894 -419.628533 -419.621408 -419.620464 -419.659975 26.249 -1380.079289 -1388.051163 -1395.755719 -1285.911523 16059 gdb_16060 OC1C2OCC12C=O 3.74561 1.688760 1.430210 2.2268 59.46 -0.2507 -0.0327 0.2180 865.0931 0.105969 -419.630489 -419.623303 -419.622359 -419.662014 26.314 -1381.306696 -1389.240293 -1396.944848 -1287.191014 16060 gdb_16061 CC1C2CCC12CO 2.97166 1.706760 1.371740 1.2875 74.94 -0.2417 0.0727 0.3144 1000.7770 0.177165 -348.972621 -348.964192 -348.963248 -349.005288 31.936 -1868.321451 -1880.807625 -1892.070157 -1735.321546 16061 gdb_16062 CC1C2COC12CO 3.08179 1.768390 1.411260 1.1900 67.66 -0.2334 0.0679 0.3013 949.5175 0.153015 -384.890982 -384.882782 -384.881838 -384.923588 30.420 -1680.759011 -1691.611152 -1701.687691 -1560.835766 16062 gdb_16063 CC1C2OCC12CO 3.11636 1.670210 1.375820 1.6161 67.62 -0.2356 0.0642 0.2998 965.9859 0.153146 -384.888667 -384.880477 -384.879533 -384.921322 30.282 -1679.306328 -1690.164744 -1700.241283 -1559.413831 16063 gdb_16064 CC1N2CCC12CO 3.63214 1.634260 1.401940 1.9765 70.97 -0.2304 0.0805 0.3110 964.4633 0.165767 -365.015807 -365.007667 -365.006723 -365.048182 30.857 -1746.816884 -1758.595228 -1769.264763 -1620.011120 16064 gdb_16065 CCC12CCC1C2C 2.91487 1.661350 1.373670 0.2218 82.15 -0.2392 0.0852 0.3244 1052.5488 0.200456 -313.052425 -313.043766 -313.042822 -313.085219 33.265 -2054.732412 -2068.851992 -2081.300516 -1908.697263 16065 gdb_16066 CCC12CCC1C2O 3.08286 1.666210 1.411940 1.2772 75.00 -0.2386 0.0777 0.3163 998.9052 0.176841 -348.977910 -348.969480 -348.968535 -349.010559 32.049 -1871.640346 -1884.125893 -1895.387797 -1738.629146 16066 gdb_16067 CCC12COC1C2C 3.05956 1.662430 1.375910 1.8099 74.70 -0.2280 0.0738 0.3018 1014.0643 0.176291 -348.967883 -348.959392 -348.958448 -349.000784 31.716 -1865.348314 -1877.795582 -1889.058114 -1732.495246 16067 gdb_16068 CCC12COC1C2O 3.28516 1.649070 1.405740 1.8434 67.16 -0.2331 0.0573 0.2904 963.6702 0.153044 -384.891769 -384.883723 -384.882779 -384.924235 30.154 -1681.252861 -1692.201638 -1702.278177 -1561.241764 16068 gdb_16069 CCC12OCC1C2C 3.01860 1.741880 1.453910 1.4681 75.08 -0.2277 0.0765 0.3042 989.4707 0.176264 -348.972533 -348.964029 -348.963084 -349.005353 31.805 -1868.266230 -1880.705341 -1891.967245 -1735.362334 16069 gdb_16070 CCC12OCC1C2O 3.18598 1.747530 1.497610 1.7682 67.47 -0.2322 0.0616 0.2938 934.8422 0.153114 -384.896609 -384.888588 -384.887644 -384.928923 30.183 -1684.290004 -1695.254469 -1705.331009 -1564.183527 16070 gdb_16071 CN1C2CCC12CO 3.12618 1.804360 1.469610 2.6958 71.80 -0.2443 0.0845 0.3289 941.5058 0.165621 -365.012696 -365.004680 -365.003736 -365.044774 30.586 -1744.864703 -1756.720858 -1767.390394 -1617.872569 16071 gdb_16072 CNC12COC1C2O 3.34231 1.747330 1.419410 1.9525 63.69 -0.2118 0.0527 0.2645 925.6085 0.141277 -400.925520 -400.917357 -400.916412 -400.958876 29.944 -1553.827746 -1563.813924 -1573.296840 -1440.752506 16072 gdb_16073 COC12CCC1C2C 2.97768 1.798620 1.444790 0.9689 75.16 -0.2357 0.0884 0.3241 979.3187 0.176426 -348.965986 -348.957538 -348.956593 -348.998667 31.758 -1864.157929 -1876.632180 -1887.894084 -1731.166809 16073 gdb_16074 COC12CCC1C2O 3.14608 1.806360 1.484910 0.8877 68.08 -0.2392 0.0745 0.3136 926.3647 0.152863 -384.891151 -384.882976 -384.882032 -384.923559 30.498 -1680.865060 -1691.732889 -1701.809428 -1560.817568 16074 gdb_16075 COC12CNC1C2O 3.31597 1.788950 1.472350 1.7691 64.05 -0.2256 0.0657 0.2913 907.2110 0.141893 -400.924282 -400.916419 -400.915475 -400.956478 29.351 -1553.050890 -1563.225320 -1572.708864 -1439.247740 16075 gdb_16076 COC12COC1C2C 3.12266 1.808220 1.443940 2.0825 67.82 -0.2310 0.0737 0.3047 940.8085 0.152169 -384.879278 -384.870979 -384.870035 -384.912005 30.271 -1673.414646 -1684.204663 -1694.281203 -1553.567329 16076 gdb_16077 COC12COC1C2O 3.35228 1.794610 1.472260 1.2792 60.33 -0.2309 0.0533 0.2841 891.5665 0.128940 -420.802439 -420.794597 -420.793653 -420.834695 28.708 -1488.864249 -1498.163305 -1507.053852 -1381.836314 16077 gdb_16078 OCC12CCC1C2O 3.13215 1.678460 1.416410 2.5876 67.77 -0.2453 0.0707 0.3160 949.5860 0.153639 -384.899029 -384.890899 -384.889955 -384.931432 30.621 -1685.808576 -1696.704642 -1706.781182 -1565.757947 16078 gdb_16079 OCC12COC1C2O 3.34379 1.660010 1.408690 1.1582 60.13 -0.2409 0.0514 0.2923 914.3316 0.129879 -420.812483 -420.804772 -420.803827 -420.844608 28.692 -1495.166949 -1504.548209 -1513.438129 -1388.056811 16079 gdb_16080 OCC12OCC1C2O 3.26720 1.767510 1.448700 0.5570 60.13 -0.2377 0.0552 0.2929 895.9269 0.129845 -420.814823 -420.807113 -420.806168 -420.846906 28.776 -1496.635320 -1506.017207 -1514.907127 -1389.498826 16080 gdb_16081 C#CC12CC1C=CC2 4.42546 1.723900 1.478020 0.7564 76.41 -0.2300 0.0133 0.2433 875.4116 0.130830 -309.434119 -309.427207 -309.426263 -309.464802 27.735 -1667.767692 -1677.652214 -1686.542762 -1560.520757 16081 gdb_16082 C#CC12CC1N=CN2 4.68072 1.784970 1.528770 2.2553 69.34 -0.2267 0.0115 0.2382 822.1888 0.107769 -341.542309 -341.535551 -341.534607 -341.572860 26.529 -1438.449548 -1446.652346 -1454.356902 -1343.874529 16082 gdb_16083 C#CC12CC1N=CO2 4.80784 1.814250 1.557740 1.2220 64.84 -0.2470 0.0024 0.2494 799.5837 0.095544 -361.418480 -361.412057 -361.411113 -361.448845 24.913 -1373.016675 -1380.541135 -1387.652695 -1285.062503 16083 gdb_16084 C#CC12CC=CC1N2 4.62504 1.726200 1.478180 2.0310 72.48 -0.2329 -0.0019 0.2310 857.5268 0.119538 -325.473324 -325.466587 -325.465643 -325.503890 26.771 -1543.765011 -1552.870167 -1561.167718 -1442.822031 16084 gdb_16085 C#CC12CC=CC1O2 4.83053 1.727090 1.480200 1.8816 68.71 -0.2470 -0.0072 0.2397 842.9166 0.106497 -345.354467 -345.347791 -345.346847 -345.385018 26.186 -1481.452113 -1489.706994 -1497.411549 -1387.237284 16085 gdb_16086 C#CC12CN1C=NC2 4.66027 1.794320 1.529920 1.6286 68.35 -0.2482 -0.0080 0.2401 821.7580 0.107757 -341.527596 -341.520983 -341.520039 -341.558124 25.638 -1429.217008 -1437.510795 -1445.215350 -1334.627557 16086 gdb_16087 N#CC12CC1C=CC2 4.42137 1.744990 1.491200 4.2746 70.69 -0.2532 -0.0035 0.2497 848.8360 0.120789 -325.542333 -325.535824 -325.534880 -325.572817 25.457 -1587.068780 -1596.317008 -1604.614559 -1486.074344 16087 gdb_16088 N#CC12CC1N=CN2 4.67851 1.805770 1.541800 2.6670 63.79 -0.2482 -0.0087 0.2394 796.4796 0.097504 -357.647539 -357.641126 -357.640181 -357.677936 24.427 -1355.878149 -1363.408257 -1370.519189 -1267.583868 16088 gdb_16089 N#CC12CC1N=CO2 4.80409 1.836410 1.571580 2.9931 59.39 -0.2781 -0.0190 0.2591 774.0791 0.085250 -377.521877 -377.515825 -377.514881 -377.552057 22.792 -1289.295052 -1296.163138 -1302.681701 -1207.602165 16089 gdb_16090 N#CC12CC=CC1N2 4.62384 1.745840 1.490390 5.1552 66.83 -0.2574 -0.0193 0.2381 831.5334 0.109304 -341.579980 -341.573610 -341.572666 -341.610371 24.632 -1462.088440 -1470.534711 -1478.239267 -1367.413020 16090 gdb_16091 N#CC12CC=CC1O2 4.82340 1.746390 1.494040 4.2876 63.21 -0.2727 -0.0261 0.2466 816.9194 0.096218 -361.459072 -361.452758 -361.451814 -361.489443 24.080 -1398.488520 -1406.081379 -1413.192939 -1310.538114 16091 gdb_16092 N#CC12CN1C=NC2 4.65650 1.814660 1.543930 3.4698 62.88 -0.2719 -0.0269 0.2450 796.2708 0.097488 -357.632018 -357.625773 -357.624828 -357.662361 23.524 -1346.138582 -1353.774111 -1360.885043 -1257.810415 16092 gdb_16093 C#CC12CC1CC=C2 4.40405 1.701110 1.472500 0.9732 76.80 -0.2253 0.0134 0.2387 884.3174 0.130823 -309.433989 -309.427060 -309.426115 -309.464696 27.775 -1667.686116 -1677.559970 -1686.449890 -1560.454241 16093 gdb_16094 C#CC12CC1NC=N2 4.69731 1.780620 1.531760 3.2729 68.79 -0.2314 0.0160 0.2473 824.1911 0.107678 -341.540125 -341.533379 -341.532435 -341.570640 26.577 -1437.079069 -1445.289396 -1452.993952 -1342.481459 16094 gdb_16095 C#CC12CC1OC=N2 4.84033 1.780800 1.543260 1.6908 64.12 -0.2463 0.0046 0.2510 805.5841 0.095546 -361.417456 -361.411038 -361.410094 -361.447809 24.951 -1372.374106 -1379.901704 -1387.013263 -1284.412404 16095 gdb_16096 C#CC12CN1CC=C2 4.50861 1.759520 1.514480 1.6593 73.11 -0.2260 0.0031 0.2291 852.3842 0.118944 -325.467053 -325.460294 -325.459350 -325.497632 26.813 -1539.829902 -1548.921253 -1557.218804 -1438.895080 16096 gdb_16097 C#CC12NC1CC=C2 4.63558 1.714720 1.471810 1.2691 73.47 -0.2290 0.0029 0.2319 864.5488 0.119385 -325.473017 -325.466241 -325.465296 -325.503620 26.919 -1543.572366 -1552.653049 -1560.949973 -1442.652604 16097 gdb_16098 C#CC12OC1CC=C2 4.80941 1.719500 1.471490 1.9325 69.33 -0.2485 -0.0121 0.2365 850.0053 0.106456 -345.354598 -345.347915 -345.346971 -345.385160 26.208 -1481.534316 -1489.784805 -1497.489360 -1387.326390 16098 gdb_16099 N#CC12CC1CC=C2 4.39985 1.720980 1.485640 4.5041 70.98 -0.2518 -0.0049 0.2469 857.5247 0.120772 -325.542105 -325.535581 -325.534637 -325.572614 25.500 -1586.925708 -1596.164523 -1604.462074 -1485.946960 16099 gdb_16100 N#CC12CC1NC=N2 4.69498 1.803150 1.546080 6.0465 63.16 -0.2505 -0.0029 0.2476 797.8189 0.097484 -357.647203 -357.640827 -357.639883 -357.677541 24.411 -1355.667306 -1363.220632 -1370.332191 -1267.336002 16100 gdb_16101 N#CC12CC1OC=N2 4.83922 1.802310 1.556970 4.4147 58.72 -0.2777 -0.0159 0.2617 779.6817 0.085306 -377.522647 -377.516606 -377.515662 -377.552813 22.790 -1289.778234 -1296.653222 -1303.171786 -1208.076562 16101 gdb_16102 N#CC12CN1CC=C2 4.49878 1.780670 1.528970 4.9500 67.36 -0.2493 -0.0163 0.2330 826.1299 0.108761 -341.573205 -341.566824 -341.565880 -341.603595 24.649 -1457.837066 -1466.276435 -1473.980990 -1363.161019 16102 gdb_16103 N#CC12NC1CC=C2 4.62204 1.735540 1.486870 3.5915 67.76 -0.2575 -0.0171 0.2405 837.7075 0.109166 -341.578936 -341.572542 -341.571598 -341.609351 24.739 -1461.433320 -1469.864531 -1477.569087 -1366.772960 16103 gdb_16104 N#CC12OC1CC=C2 4.80341 1.738530 1.485270 4.5903 63.65 -0.2729 -0.0331 0.2398 823.7475 0.096189 -361.458966 -361.452652 -361.451708 -361.489342 24.088 -1398.422004 -1406.014863 -1413.126423 -1310.474735 16104 gdb_16105 C#CC12CC1CCC2 4.23259 1.614880 1.419250 0.9850 78.34 -0.2338 0.0547 0.2886 936.4327 0.154999 -310.644117 -310.636845 -310.635901 -310.675173 29.206 -1799.200707 -1810.636431 -1820.712971 -1678.816871 16105 gdb_16106 C#CC12CC1CCO2 4.34110 1.702060 1.486970 1.8827 71.20 -0.2261 0.0381 0.2642 880.9922 0.130547 -346.556337 -346.549267 -346.548323 -346.587307 27.752 -1607.784735 -1617.569482 -1626.460030 -1500.461870 16106 gdb_16107 C#CC12CC1COC2 4.46234 1.647790 1.449460 1.0950 71.37 -0.2439 0.0443 0.2882 886.7185 0.131019 -346.562688 -346.555667 -346.554723 -346.593604 27.493 -1611.770044 -1621.585540 -1630.476087 -1504.413294 16107 gdb_16108 C#CC12CC1OCC2 4.46814 1.637660 1.442740 1.0112 70.98 -0.2274 0.0485 0.2759 891.2049 0.130809 -346.558188 -346.551118 -346.550174 -346.589158 27.743 -1608.946254 -1618.731002 -1627.621549 -1501.623389 16108 gdb_16109 C#CC12CC1OCO2 4.61495 1.725070 1.509260 1.0948 63.91 -0.2299 0.0264 0.2563 836.8719 0.106299 -382.472927 -382.466070 -382.465126 -382.503781 26.269 -1419.110976 -1427.251650 -1434.956206 -1324.830259 16109 gdb_16110 C#CC12CCCC1N2 4.40216 1.622880 1.419430 2.2058 74.56 -0.2404 0.0435 0.2838 917.9339 0.143575 -326.684609 -326.677483 -326.676539 -326.715592 28.284 -1676.005630 -1686.643791 -1696.127334 -1561.953360 16110 gdb_16111 C#CC12CCCC1O2 4.62830 1.630230 1.422500 1.8835 71.03 -0.2509 0.0272 0.2780 900.9724 0.130654 -346.569743 -346.562674 -346.561730 -346.600728 27.648 -1616.197120 -1625.982496 -1634.873043 -1508.883669 16111 gdb_16112 C#CC12CN1CCC2 4.33277 1.667020 1.453630 1.8189 74.67 -0.2331 0.0403 0.2733 905.3857 0.143142 -326.678036 -326.670910 -326.669965 -326.708998 28.302 -1671.881014 -1682.519174 -1692.002090 -1557.815565 16112 gdb_16113 C#CC12COCC1N2 4.67121 1.654730 1.450770 1.2625 67.60 -0.2510 0.0329 0.2839 867.8527 0.119742 -362.602876 -362.596045 -362.595101 -362.633672 26.461 -1488.384205 -1497.429747 -1505.727298 -1387.329528 16113 gdb_16114 C#CC12COCC1O2 4.82831 1.662020 1.445350 2.1801 64.23 -0.2600 0.0152 0.2752 855.4295 0.106494 -382.482377 -382.475524 -382.474580 -382.513283 25.965 -1425.040936 -1433.184120 -1440.888676 -1330.792849 16114 gdb_16115 N#CC12CC1CCC2 4.22529 1.632730 1.431540 4.4897 72.62 -0.2754 0.0352 0.3106 909.2038 0.144996 -326.752831 -326.745962 -326.745018 -326.783690 26.926 -1718.815549 -1729.614979 -1739.098523 -1604.685468 16115 gdb_16116 N#CC12CC1CCN2 3.99480 1.731060 1.477330 5.2403 69.01 -0.2450 0.0305 0.2755 878.0280 0.133120 -342.784442 -342.777526 -342.776582 -342.815517 26.553 -1590.047565 -1599.928322 -1608.818869 -1482.430399 16116 gdb_16117 N#CC12CC1CCO2 4.32626 1.721890 1.501310 5.0868 65.60 -0.2544 0.0171 0.2715 854.5433 0.120375 -362.662378 -362.655673 -362.654728 -362.693191 25.599 -1525.722245 -1534.846853 -1543.143777 -1424.678236 16117 gdb_16118 N#CC12CC1COC2 4.45876 1.665110 1.462810 3.3177 65.83 -0.2758 0.0237 0.2996 859.7683 0.120934 -362.669773 -362.663149 -362.662205 -362.700491 25.260 -1530.362674 -1539.538111 -1547.835662 -1429.259052 16118 gdb_16119 N#CC12CC1OCC2 4.45893 1.656370 1.456270 3.7852 65.49 -0.2551 0.0284 0.2834 864.0104 0.120769 -362.665786 -362.659123 -362.658179 -362.696550 25.473 -1527.860796 -1537.011759 -1545.309311 -1426.786039 16119 gdb_16120 N#CC12CC1OCO2 4.59984 1.745350 1.525060 3.9487 58.54 -0.2575 0.0044 0.2619 810.4483 0.096070 -398.577391 -398.570902 -398.569958 -398.608070 24.138 -1336.058905 -1343.541322 -1350.652882 -1248.045748 16120 gdb_16121 N#CC12CCCC1N2 4.39761 1.639880 1.431090 5.3602 68.92 -0.2705 0.0230 0.2934 891.1909 0.133405 -342.791761 -342.785006 -342.784061 -342.822566 26.131 -1594.640304 -1604.622089 -1613.512009 -1486.853710 16121 gdb_16122 N#CC12CCCC1O2 4.61605 1.646970 1.434910 4.4185 65.52 -0.2867 0.0049 0.2916 874.4891 0.120361 -362.674718 -362.668002 -362.667058 -362.705538 25.570 -1533.465706 -1542.583412 -1550.880963 -1432.426089 16122 gdb_16123 N#CC12CN1CCC2 4.32379 1.685200 1.466810 5.0116 69.02 -0.2584 0.0193 0.2776 878.7751 0.132983 -342.784888 -342.778133 -342.777189 -342.815669 26.147 -1590.327434 -1600.309220 -1609.199767 -1482.525781 16123 gdb_16124 N#CC12CNCC1N2 4.58860 1.664850 1.457020 5.3264 65.68 -0.2515 0.0205 0.2720 859.9931 0.122066 -358.829883 -358.823287 -358.822342 -358.860526 25.360 -1469.958030 -1479.150410 -1487.447334 -1368.447154 16124 gdb_16125 N#CC12CNCC1O2 4.43593 1.686990 1.438930 3.7332 62.06 -0.2462 -0.0042 0.2420 854.2536 0.108858 -378.702999 -378.696177 -378.695233 -378.734344 25.014 -1402.608117 -1410.770126 -1418.474682 -1308.275316 16125 gdb_16126 N#CC12COCC1N2 4.66932 1.670960 1.463260 3.9245 62.14 -0.2779 0.0110 0.2889 841.5247 0.109478 -378.708194 -378.701724 -378.700780 -378.738814 24.361 -1405.868026 -1414.250919 -1421.955474 -1311.080282 16126 gdb_16127 N#CC12COCC1O2 4.81941 1.678240 1.458860 3.1701 58.90 -0.2823 -0.0084 0.2739 829.2325 0.096163 -398.585361 -398.578864 -398.577920 -398.616081 23.913 -1341.060152 -1348.537549 -1355.649108 -1253.072722 16127 gdb_16128 O=CC12CC1C=CC2 3.93991 1.832790 1.487360 2.9503 70.76 -0.2419 -0.0179 0.2240 859.2580 0.131260 -346.617443 -346.610704 -346.609760 -346.648258 26.229 -1646.129299 -1656.121753 -1665.012300 -1538.709171 16128 gdb_16129 O=CC12CC1N=CN2 4.18328 1.932150 1.551340 1.2084 64.35 -0.2390 -0.0336 0.2054 799.7333 0.108386 -378.728373 -378.721868 -378.720924 -378.758914 24.864 -1418.530530 -1426.891460 -1434.596016 -1323.693212 16129 gdb_16130 O=CC12CC1N=CO2 4.30981 1.929740 1.567600 2.5445 59.59 -0.2569 -0.0352 0.2217 784.3273 0.095790 -398.598749 -398.592422 -398.591478 -398.629312 23.596 -1349.461242 -1357.045316 -1364.156875 -1261.375294 16130 gdb_16131 O=CC12CC=CC1N2 4.07752 1.836500 1.496430 3.0701 66.76 -0.2431 -0.0278 0.2153 839.4951 0.119889 -362.657709 -362.651093 -362.650149 -362.688450 25.416 -1522.792406 -1531.972862 -1540.270414 -1421.703216 16131 gdb_16132 O=CC12CC=CC1O2 4.91488 1.726930 1.474810 3.8240 63.26 -0.2544 -0.0414 0.2130 833.1603 0.106563 -382.531781 -382.525140 -382.524196 -382.562674 24.898 -1456.042391 -1464.318607 -1472.023162 -1361.786146 16132 gdb_16133 O=CC12CN1C=NC2 4.18725 1.897370 1.531530 2.8614 62.21 -0.2591 -0.0412 0.2179 807.7716 0.107959 -378.708685 -378.702143 -378.701199 -378.739506 24.373 -1406.176133 -1414.513845 -1422.218401 -1311.514518 16133 gdb_16134 O=CC12CC1CC=C2 3.99022 1.791880 1.464180 3.2924 71.05 -0.2378 -0.0157 0.2222 872.7297 0.131225 -346.616353 -346.609557 -346.608613 -346.647258 26.311 -1645.445315 -1655.402000 -1664.292547 -1538.081662 16134 gdb_16135 O=CC12CC1NC=N2 4.71461 1.799590 1.538900 4.0687 63.02 -0.2317 -0.0229 0.2088 807.4525 0.107954 -378.725718 -378.719042 -378.718097 -378.756420 25.307 -1416.864494 -1425.118120 -1432.822048 -1322.128205 16135 gdb_16136 O=CC12CC1OC=N2 4.85573 1.799430 1.548890 2.2270 58.40 -0.2535 -0.0343 0.2192 789.3759 0.095746 -398.601837 -398.595476 -398.594531 -398.632415 23.694 -1351.398990 -1358.961728 -1366.072660 -1263.322454 16136 gdb_16137 O=CC12CN1CC=C2 4.16291 1.831560 1.496120 3.0572 67.07 -0.2331 -0.0274 0.2057 843.4486 0.119217 -362.649230 -362.642539 -362.641594 -362.680090 25.527 -1517.471757 -1526.605150 -1534.902074 -1416.457240 16137 gdb_16138 O=CC12NC1CC=C2 4.14084 1.805050 1.469750 2.8429 68.07 -0.2477 -0.0305 0.2172 852.6567 0.119658 -362.654347 -362.647719 -362.646775 -362.685107 25.471 -1520.682720 -1529.855647 -1538.153198 -1419.605453 16138 gdb_16139 O=CC12OC1CC=C2 4.27671 1.805980 1.472190 2.9290 63.38 -0.2592 -0.0405 0.2187 837.8161 0.106761 -382.536006 -382.529414 -382.528469 -382.566803 24.898 -1458.693616 -1467.000580 -1474.704508 -1364.377131 16139 gdb_16140 O=CC12CC1CCC2 3.80059 1.698900 1.424990 3.1339 72.66 -0.2442 -0.0129 0.2313 921.8844 0.155307 -347.826938 -347.819796 -347.818851 -347.858189 27.771 -1777.246678 -1788.763350 -1798.839262 -1656.729182 16140 gdb_16141 O=CC12CC1CCO2 3.91766 1.793830 1.491340 4.3245 66.02 -0.2431 -0.0176 0.2255 867.8653 0.130829 -383.737503 -383.730540 -383.729596 -383.768691 26.394 -1584.792177 -1594.643441 -1603.533989 -1477.350086 16141 gdb_16142 O=CC12CC1COC2 3.98149 1.741700 1.456780 2.9263 65.70 -0.2507 -0.0238 0.2269 871.7900 0.131299 -383.743987 -383.737067 -383.736123 -383.775136 26.110 -1588.860946 -1598.739192 -1607.629740 -1481.394382 16142 gdb_16143 O=CC12CC1OCC2 3.96660 1.730750 1.453700 2.4200 65.70 -0.2414 -0.0191 0.2223 874.9803 0.131056 -383.740716 -383.733757 -383.732813 -383.771903 26.342 -1586.808364 -1596.662138 -1605.552685 -1479.365645 16143 gdb_16144 O=CC12CC1OCO2 4.12978 1.823790 1.516740 3.3866 59.01 -0.2480 -0.0263 0.2217 822.6601 0.106519 -419.653295 -419.646534 -419.645590 -419.684368 24.951 -1395.617667 -1403.817954 -1411.522510 -1301.218350 16144 gdb_16145 O=CC12CCCC1N2 3.92907 1.704490 1.431660 3.3385 68.65 -0.2446 -0.0221 0.2225 902.2649 0.143890 -363.868097 -363.861070 -363.860126 -363.899298 26.969 -1654.470149 -1665.169805 -1674.653349 -1540.298652 16145 gdb_16146 O=CC12CCCC1O2 4.11516 1.698740 1.430940 2.6652 65.35 -0.2563 -0.0351 0.2212 888.0358 0.130834 -383.751229 -383.744240 -383.743295 -383.782463 26.393 -1593.405366 -1603.240314 -1612.130234 -1485.992140 16146 gdb_16147 O=CC12CN1CCC2 3.94029 1.740820 1.450790 3.0613 68.66 -0.2431 -0.0242 0.2189 893.1718 0.143368 -363.860605 -363.853539 -363.852595 -363.891868 27.034 -1649.768852 -1660.444035 -1669.927578 -1535.636260 16147 gdb_16148 O=CC12COCC1N2 4.13824 1.744580 1.465090 2.3737 61.75 -0.2523 -0.0336 0.2188 851.9275 0.119980 -399.784951 -399.778179 -399.777235 -399.816016 25.219 -1465.962053 -1475.043991 -1483.341542 -1364.820152 16148 gdb_16149 O=CC12COCC1O2 4.24657 1.744200 1.456770 2.3280 58.62 -0.2606 -0.0472 0.2134 841.5574 0.106713 -419.662628 -419.655849 -419.654904 -419.693777 24.723 -1401.474208 -1409.663200 -1417.367128 -1307.122582 16149 gdb_16150 CCC12CC1C=CC2 4.14437 1.603320 1.363310 0.2393 79.34 -0.2226 0.0252 0.2477 986.9350 0.178133 -311.875063 -311.867424 -311.866480 -311.906731 30.207 -1943.778781 -1956.761315 -1968.023846 -1810.408018 16150 gdb_16151 CCC12CC1N=CO2 4.44969 1.699620 1.449710 1.8284 67.52 -0.2416 0.0182 0.2598 903.2128 0.142995 -363.866052 -363.858839 -363.857895 -363.897508 27.508 -1653.186893 -1663.769832 -1673.253376 -1539.175411 16151 gdb_16152 CCC12CC=CC1N2 4.32412 1.615920 1.377380 1.5094 75.51 -0.2245 0.0093 0.2337 963.3467 0.166914 -327.919014 -327.911503 -327.910559 -327.950642 29.351 -1822.754258 -1834.927932 -1845.597468 -1695.735768 16152 gdb_16153 CCC12CC=CC1O2 4.47341 1.626450 1.389000 1.7662 71.69 -0.2418 0.0045 0.2464 945.3098 0.153846 -347.801189 -347.793713 -347.792769 -347.832854 28.836 -1761.088948 -1772.396033 -1782.472572 -1640.831241 16153 gdb_16154 COC12CC1C=CC2 4.33924 1.712230 1.446190 1.0803 72.57 -0.2276 0.0206 0.2482 913.9211 0.154060 -347.787892 -347.780498 -347.779553 -347.819285 28.718 -1752.744961 -1764.103502 -1774.179414 -1632.316571 16154 gdb_16155 OCC12CC1C=CC2 4.23242 1.629110 1.381390 1.3515 72.58 -0.2248 0.0243 0.2491 932.6105 0.154712 -347.795505 -347.788080 -347.787136 -347.827054 28.885 -1757.522187 -1768.861275 -1778.937814 -1637.191689 16155 gdb_16156 OCC12CC1N=CO2 4.57296 1.703210 1.451420 0.6246 60.33 -0.2478 0.0103 0.2581 855.4633 0.119699 -399.786029 -399.779084 -399.778140 -399.817405 26.092 -1466.638508 -1475.611886 -1483.909438 -1365.691762 16156 gdb_16157 OCC12CC=CC1N2 4.48926 1.623690 1.392120 2.0430 68.14 -0.2321 0.0031 0.2351 910.0705 0.143902 -363.841587 -363.834425 -363.833480 -363.873135 27.722 -1637.834886 -1648.449828 -1657.932744 -1523.881134 16157 gdb_16158 OCC12CC=CC1O2 4.59119 1.642900 1.402900 1.6646 64.45 -0.2464 -0.0015 0.2449 892.4705 0.130769 -383.722602 -383.715469 -383.714524 -383.754116 27.261 -1575.441666 -1585.186253 -1594.076173 -1468.204143 16158 gdb_16159 CCC12CC1CC=C2 4.15724 1.576980 1.353720 0.2037 79.89 -0.2228 0.0250 0.2479 1000.0106 0.178109 -311.875064 -311.867367 -311.866423 -311.906847 30.282 -1943.779409 -1956.725547 -1967.988078 -1810.480809 16159 gdb_16160 CCC12CC1OC=N2 4.48790 1.663200 1.429330 1.3111 67.56 -0.2428 0.0171 0.2599 911.9846 0.142992 -363.864647 -363.857445 -363.856501 -363.896078 27.520 -1652.305243 -1662.895085 -1672.378628 -1538.278073 16160 gdb_16161 CCC12NC1CC=C2 4.32694 1.597450 1.365610 1.5866 76.25 -0.2261 0.0195 0.2455 976.0536 0.166687 -327.915354 -327.907803 -327.906859 -327.946982 29.495 -1820.457575 -1832.606149 -1843.275685 -1693.439086 16161 gdb_16162 CCC12OC1CC=C2 4.46666 1.616330 1.382180 1.7305 72.31 -0.2413 0.0063 0.2476 954.5836 0.153850 -347.801507 -347.794022 -347.793078 -347.833165 28.851 -1761.288496 -1772.589933 -1782.666473 -1641.026396 16162 gdb_16163 COC12CC1CC=C2 4.35632 1.683300 1.435290 0.9798 72.97 -0.2275 0.0200 0.2474 926.0779 0.154019 -347.787418 -347.779971 -347.779027 -347.818904 28.771 -1752.447522 -1763.772804 -1773.849344 -1632.077490 16163 gdb_16164 OCC12CC1CC=C2 4.22490 1.608290 1.373530 1.4445 72.97 -0.2246 0.0256 0.2503 943.8509 0.154704 -347.795515 -347.788043 -347.787098 -347.827141 28.947 -1757.528462 -1768.838057 -1778.913969 -1637.246282 16164 gdb_16165 OCC12CC1OC=N2 4.53740 1.699360 1.444690 1.7862 60.30 -0.2482 0.0072 0.2554 856.8408 0.119918 -399.786076 -399.779220 -399.778276 -399.817338 25.913 -1466.668001 -1475.697228 -1483.994779 -1365.649719 16165 gdb_16166 OCC12CN1CC=C2 4.28491 1.667180 1.415420 0.7793 69.24 -0.2182 0.0155 0.2337 909.2426 0.142885 -363.832406 -363.825054 -363.824110 -363.864013 28.086 -1632.073725 -1642.569441 -1652.052984 -1518.156997 16166 gdb_16167 OCC12NC1CC=C2 4.50245 1.630640 1.405170 1.1867 68.79 -0.2268 0.0151 0.2420 911.1500 0.143292 -363.836511 -363.829053 -363.828109 -363.868302 28.283 -1634.649650 -1645.078849 -1654.562393 -1520.848383 16167 gdb_16168 OCC12OC1CC=C2 4.55655 1.639580 1.397440 2.0023 64.98 -0.2477 0.0008 0.2485 900.1295 0.130773 -383.723073 -383.715947 -383.715002 -383.754535 27.261 -1575.737222 -1585.486202 -1594.376122 -1468.467069 16168 gdb_16169 CCC12CC1CCC2 3.92334 1.513160 1.314220 0.1720 81.33 -0.2526 0.0865 0.3391 1051.9203 0.202259 -313.084595 -313.076585 -313.075641 -313.116644 31.691 -2074.919377 -2089.446210 -2101.894734 -1928.416733 16169 gdb_16170 CCC12CC1CCO2 3.99789 1.619330 1.390400 1.2260 74.37 -0.2242 0.0862 0.3104 985.5699 0.177935 -349.003626 -348.995780 -348.994836 -349.035615 30.342 -1887.777368 -1900.629380 -1911.891911 -1754.352012 16170 gdb_16171 CCC12CC1COC2 4.09574 1.543530 1.343510 1.6265 74.39 -0.2470 0.0866 0.3336 1000.7953 0.178216 -349.004036 -348.996226 -348.995282 -349.036041 30.053 -1888.034646 -1900.909249 -1912.171780 -1754.619330 16171 gdb_16172 CCC12CC1OCC2 4.14612 1.521320 1.329130 1.4673 73.88 -0.2238 0.0859 0.3097 1007.1539 0.178104 -348.999415 -348.991593 -348.990649 -349.031413 30.234 -1885.134927 -1898.001999 -1909.264531 -1751.715219 16172 gdb_16173 CCC12CC1OCO2 4.23031 1.628330 1.406420 1.0692 66.97 -0.2268 0.0881 0.3149 941.9112 0.153711 -384.920905 -384.913257 -384.912313 -384.952822 28.883 -1699.535963 -1710.734489 -1720.811028 -1579.180364 16173 gdb_16174 CCC12CCCC1O2 4.21983 1.547140 1.345720 1.7336 74.09 -0.2509 0.0883 0.3392 1005.4285 0.177968 -349.016059 -349.008180 -349.007236 -349.048194 30.304 -1895.579187 -1908.410491 -1919.673023 -1762.245447 16174 gdb_16175 CCC12COCC1N2 4.27331 1.559810 1.359910 1.2322 70.72 -0.2439 0.0857 0.3296 975.7258 0.167091 -365.048783 -365.041141 -365.040197 -365.080735 29.087 -1767.509620 -1779.600464 -1790.269999 -1640.438420 16175 gdb_16176 CCC12COCC1O2 4.38581 1.574310 1.363940 2.3906 67.34 -0.2517 0.0826 0.3342 959.8619 0.153837 -384.929736 -384.922056 -384.921112 -384.961854 28.640 -1705.077495 -1716.255940 -1726.332480 -1584.848026 16176 gdb_16177 COC12CC1CCC2 4.09241 1.611380 1.393610 0.9980 74.50 -0.2421 0.0899 0.3320 976.5852 0.178145 -348.998220 -348.990417 -348.989473 -349.030113 30.220 -1884.385054 -1897.264049 -1908.526580 -1750.899457 16177 gdb_16178 COC12CC1COC2 4.28946 1.639460 1.422530 1.2631 67.59 -0.2490 0.0876 0.3366 927.7868 0.154152 -384.915483 -384.907896 -384.906952 -384.947288 28.573 -1696.133609 -1707.370413 -1717.446952 -1575.707729 16178 gdb_16179 COC12CC1OCC2 4.33165 1.622530 1.409680 2.1408 67.12 -0.2272 0.0885 0.3157 932.5023 0.153931 -384.911696 -384.904092 -384.903148 -384.943476 28.793 -1693.757233 -1704.983369 -1715.059908 -1573.315665 16179 gdb_16180 OCC12CC1CCC2 4.00257 1.536260 1.330890 1.3497 74.51 -0.2576 0.0766 0.3343 996.1628 0.178831 -349.005076 -348.997287 -348.996343 -349.036982 30.376 -1888.687256 -1901.575036 -1912.837567 -1755.209816 16180 gdb_16181 OCC12CC1CCO2 4.04735 1.646170 1.402880 2.4528 67.00 -0.2355 0.0818 0.3172 931.3896 0.154856 -384.925027 -384.917515 -384.916570 -384.956817 28.806 -1702.122555 -1713.406422 -1723.482334 -1581.687263 16181 gdb_16182 OCC12CC1COC2 4.17024 1.571250 1.362450 2.7009 67.65 -0.2479 0.0692 0.3171 944.6469 0.154784 -384.924252 -384.916674 -384.915730 -384.956095 28.725 -1701.636236 -1712.878687 -1722.955226 -1581.234201 16182 gdb_16183 OCC12CC1OCC2 4.21350 1.534620 1.338380 1.0651 66.71 -0.2315 0.0754 0.3069 953.7608 0.154925 -384.921189 -384.913678 -384.912734 -384.952939 28.795 -1699.714176 -1710.998670 -1721.075209 -1579.253783 16183 gdb_16184 OCC12CC1OCO2 4.30941 1.643530 1.413660 0.7714 59.77 -0.2365 0.0799 0.3164 890.5491 0.130549 -420.841553 -420.834215 -420.833271 -420.873322 27.389 -1513.408636 -1523.023956 -1531.914504 -1406.075104 16184 gdb_16185 OCC12CCCC1N2 4.20707 1.541700 1.346170 2.3194 70.22 -0.2434 0.0704 0.3138 970.9224 0.167919 -365.052487 -365.044938 -365.043994 -365.084426 29.238 -1769.833914 -1781.983115 -1792.652651 -1642.754556 16185 gdb_16186 OCC12CCCC1O2 4.31743 1.565720 1.362390 1.8939 66.76 -0.2575 0.0795 0.3370 949.8062 0.154832 -384.937642 -384.930112 -384.929168 -384.969563 28.756 -1710.038581 -1721.311153 -1731.387692 -1589.685492 16186 gdb_16187 OCC12CN1CCC2 4.05057 1.575260 1.358080 1.8489 70.42 -0.2324 0.0728 0.3052 965.5393 0.167283 -365.043923 -365.036323 -365.035379 -365.075730 29.458 -1764.459927 -1776.577125 -1787.246661 -1637.297738 16187 gdb_16188 OCC12COCC1N2 4.41102 1.570540 1.376280 1.5414 63.39 -0.2507 0.0780 0.3287 920.7379 0.144016 -400.970975 -400.963679 -400.962735 -401.002800 27.498 -1582.351167 -1592.881396 -1602.364939 -1468.315212 16188 gdb_16189 OCC12COCC1O2 4.48151 1.591900 1.377540 2.1644 60.14 -0.2570 0.0688 0.3258 905.9613 0.130704 -420.850637 -420.843312 -420.842368 -420.882511 27.092 -1519.108928 -1528.732406 -1537.622953 -1411.841284 16189 gdb_16190 C1CC12CC=CC2=O 3.19162 2.339490 1.523730 3.5198 71.42 -0.2370 -0.0418 0.1952 833.8410 0.131720 -346.633583 -346.626819 -346.625875 -346.664468 26.285 -1656.257295 -1666.234060 -1675.124608 -1548.881092 16190 gdb_16191 O=C1C=CCC11CN1 3.26084 2.375880 1.539810 2.9631 68.06 -0.2457 -0.0529 0.1927 809.1605 0.120692 -362.674723 -362.668145 -362.667201 -362.705450 25.248 -1533.468844 -1542.673146 -1550.970697 -1432.370869 16191 gdb_16192 O=C1C=CCC11CO1 3.25503 2.389390 1.530450 4.1059 64.14 -0.2409 -0.0581 0.1828 799.0463 0.107463 -382.548905 -382.542331 -382.541386 -382.579776 24.777 -1466.787855 -1475.106114 -1482.810042 -1372.517805 16192 gdb_16193 C1CC12C(=O)C=CN2 3.22896 2.445960 1.565560 4.6701 68.91 -0.2141 -0.0274 0.1867 801.2249 0.120260 -362.684684 -362.677986 -362.677042 -362.715319 26.142 -1539.719461 -1548.848462 -1557.146013 -1438.563755 16193 gdb_16194 N=C1NC=NC11CC1 3.23614 2.491780 1.582150 2.9999 68.83 -0.2183 -0.0048 0.2135 795.6546 0.120991 -358.858158 -358.851409 -358.850464 -358.888873 26.129 -1487.700847 -1496.797218 -1505.094142 -1386.235152 16194 gdb_16195 C1CC12C=CCC2=O 3.20832 2.304860 1.512020 2.5698 71.46 -0.2371 -0.0150 0.2221 840.6303 0.131037 -346.628339 -346.621455 -346.620511 -346.659326 26.765 -1652.966638 -1662.868102 -1671.758650 -1545.654441 16195 gdb_16196 O=C1CC=CC11CN1 3.27874 2.338950 1.528620 2.1799 67.83 -0.2432 -0.0295 0.2137 815.7862 0.119988 -362.668241 -362.661556 -362.660612 -362.699047 25.697 -1529.401330 -1538.538489 -1546.836040 -1428.352929 16196 gdb_16197 O=C1CC=CC11CO1 3.27876 2.351840 1.519700 3.3859 64.08 -0.2441 -0.0387 0.2054 805.3384 0.106930 -382.543501 -382.536853 -382.535909 -382.574417 25.120 -1463.396796 -1471.668620 -1479.373175 -1369.154985 16197 gdb_16198 C1CC12C=CNC2=O 3.27831 2.406000 1.555910 3.0499 67.57 -0.2079 -0.0029 0.2051 804.1170 0.120341 -362.699741 -362.692968 -362.692023 -362.730465 26.325 -1549.167864 -1558.249802 -1566.546726 -1448.068006 16198 gdb_16199 O=C1NC=CC11CN1 3.34881 2.444270 1.571320 2.8904 63.91 -0.2193 -0.0186 0.2007 779.9407 0.109249 -378.738752 -378.732183 -378.731239 -378.769302 25.252 -1425.043446 -1433.364215 -1441.068771 -1330.211776 16199 gdb_16200 O=C1NC=CC11CO1 3.35007 2.450620 1.561280 3.9663 60.34 -0.2260 -0.0320 0.1940 770.2675 0.096059 -398.613231 -398.606678 -398.605734 -398.643855 24.764 -1358.548827 -1365.991084 -1373.102644 -1270.501157 16200 gdb_16201 C1CC12C(=O)NC=N2 3.27282 2.497730 1.592620 2.0785 63.72 -0.2407 -0.0170 0.2237 777.0071 0.109124 -378.762693 -378.756193 -378.755249 -378.793231 24.867 -1440.066639 -1448.430707 -1456.135262 -1345.227439 16201 gdb_16202 C1CC12C(=O)OC=N2 3.37116 2.481160 1.608730 2.0177 59.32 -0.2683 -0.0289 0.2394 759.7147 0.096680 -398.637780 -398.631548 -398.630604 -398.668162 23.520 -1373.953546 -1381.597233 -1388.708792 -1285.754018 16202 gdb_16203 N=C1OCCC11CC1 3.08755 2.284710 1.515170 2.9915 69.45 -0.2500 0.0289 0.2789 856.2390 0.144272 -363.876223 -363.869219 -363.868275 -363.907443 27.057 -1659.569287 -1670.283376 -1679.766919 -1545.409712 16203 gdb_16204 N=C1OCCC11CN1 3.16139 2.313110 1.527550 2.5689 65.94 -0.2464 0.0162 0.2626 831.8892 0.133262 -379.918918 -379.912103 -379.911159 -379.949956 26.039 -1537.756613 -1547.700120 -1556.590668 -1429.860205 16204 gdb_16205 N=C1OCCC11CO1 3.14293 2.349600 1.532100 3.2400 62.35 -0.2593 0.0039 0.2631 817.9512 0.119987 -399.793754 -399.786954 -399.786010 -399.824903 25.550 -1471.486015 -1480.550382 -1488.847934 -1370.396825 16205 gdb_16206 N=C1OCOC11CC1 3.15807 2.407180 1.567120 1.7547 62.63 -0.2523 0.0181 0.2704 807.6239 0.119777 -399.796346 -399.789551 -399.788606 -399.827394 25.699 -1473.112518 -1482.180023 -1490.476947 -1371.959950 16206 gdb_16207 C1CC(=O)C2(C1)CC2 3.00977 2.207840 1.474920 2.8413 72.16 -0.2351 -0.0119 0.2231 888.7878 0.155098 -347.835160 -347.827929 -347.826984 -347.866610 28.144 -1782.406057 -1793.866881 -1803.942793 -1662.013435 16207 gdb_16208 O=C1CCCC11CN1 3.06517 2.240550 1.489880 2.4505 68.75 -0.2449 -0.0258 0.2192 863.8198 0.144037 -363.876682 -363.869635 -363.868691 -363.907945 27.122 -1659.857314 -1670.544420 -1680.027963 -1545.724722 16208 gdb_16209 O=C1CCCC11CO1 3.07260 2.240310 1.477250 3.5891 64.69 -0.2389 -0.0329 0.2059 854.5549 0.130888 -383.751030 -383.744021 -383.743076 -383.782390 26.598 -1593.280492 -1603.102890 -1611.992810 -1485.946332 16209 gdb_16210 C1COC2(C1=O)CC2 3.05394 2.338070 1.527060 1.8670 65.72 -0.2377 -0.0225 0.2152 838.5443 0.130588 -383.751312 -383.744266 -383.743322 -383.782621 26.863 -1593.457449 -1603.256630 -1612.147177 -1486.091287 16210 gdb_16211 O=C1CNCC11CN1 3.13853 2.244660 1.498210 0.9952 65.11 -0.2245 -0.0329 0.1915 841.6172 0.132854 -379.909517 -379.902518 -379.901574 -379.940870 26.435 -1531.857401 -1541.685447 -1550.575994 -1424.158658 16211 gdb_16212 O=C1CNCC11CO1 3.10599 2.285260 1.501170 2.1669 61.02 -0.2247 -0.0414 0.1832 827.5486 0.119610 -399.784218 -399.777250 -399.776306 -399.815635 25.956 -1465.502089 -1474.461035 -1482.758586 -1364.581071 16212 gdb_16213 C1CC12COCC2=O 3.10828 2.240260 1.493120 2.1211 65.29 -0.2418 -0.0236 0.2182 846.9471 0.130951 -383.748022 -383.740944 -383.740000 -383.779458 26.572 -1591.392944 -1601.172045 -1610.062592 -1484.106476 16213 gdb_16214 O=C1COCC11CN1 3.17380 2.270230 1.507620 0.8797 62.00 -0.2489 -0.0378 0.2111 822.3618 0.119944 -399.788222 -399.781365 -399.780421 -399.819385 25.524 -1468.014635 -1477.043234 -1485.340786 -1366.934230 16214 gdb_16215 O=C1COCC11CO1 3.17436 2.276620 1.496750 2.1027 57.91 -0.2455 -0.0456 0.1999 812.4807 0.106708 -419.661676 -419.654827 -419.653882 -419.692987 25.056 -1400.876819 -1409.021886 -1416.725814 -1306.626850 16215 gdb_16216 C1CC12CCNC2=O 3.07176 2.274780 1.498680 3.6523 68.82 -0.2386 0.0336 0.2722 860.2162 0.144627 -363.903291 -363.896167 -363.895223 -363.934626 27.346 -1676.554701 -1687.193488 -1696.677032 -1562.467290 16216 gdb_16217 O=C1NCCC11CN1 3.14043 2.303930 1.511120 3.5717 65.36 -0.2465 0.0220 0.2686 836.0514 0.133621 -379.945866 -379.938920 -379.937975 -379.977047 26.342 -1554.666725 -1564.528029 -1573.417949 -1446.860051 16217 gdb_16218 O=C1NCCC11CO1 3.11538 2.338020 1.509940 4.2156 61.63 -0.2407 0.0107 0.2514 823.6555 0.120352 -399.820583 -399.813638 -399.812694 -399.851928 25.865 -1488.321454 -1497.294832 -1505.592384 -1387.355256 16218 gdb_16219 C1CC12CCOC2=O 3.13672 2.288790 1.521680 4.3145 64.53 -0.2638 0.0137 0.2775 838.4295 0.132170 -383.779169 -383.772277 -383.771333 -383.810399 26.060 -1610.937967 -1620.833784 -1629.724332 -1503.522232 16219 gdb_16220 O=C1OCCC11CN1 3.20321 2.320820 1.535670 3.4150 61.17 -0.2639 0.0000 0.2640 814.0591 0.121159 -399.820508 -399.813826 -399.812882 -399.851511 25.023 -1488.274390 -1497.412804 -1505.710356 -1387.093584 16220 gdb_16221 O=C1OCCC11CO1 3.18898 2.349880 1.534080 4.4088 57.44 -0.2637 -0.0124 0.2513 801.7501 0.107852 -419.694568 -419.687870 -419.686926 -419.725761 24.585 -1421.516845 -1429.756666 -1437.461222 -1327.192830 16221 gdb_16222 C1CC12C(=O)OCO2 3.20011 2.411710 1.573470 2.9075 58.00 -0.2602 0.0007 0.2609 790.2252 0.107595 -419.697978 -419.691287 -419.690343 -419.729036 24.738 -1423.656651 -1431.900864 -1439.605420 -1329.247922 16222 gdb_16223 CC1=CCCC12CC2 2.74448 2.251570 1.418610 0.1584 81.59 -0.2119 0.0346 0.2465 948.2671 0.177857 -311.879772 -311.871912 -311.870968 -311.911706 30.702 -1946.733721 -1959.577575 -1970.840107 -1813.529875 16223 gdb_16224 CC1=CCCC11CN1 2.78875 2.283300 1.427670 1.6130 78.24 -0.2183 0.0234 0.2417 925.1254 0.166691 -327.922740 -327.915007 -327.914062 -327.954684 29.770 -1825.092356 -1837.126724 -1847.795632 -1698.272160 16224 gdb_16225 CC1=CCCC11CO1 2.86024 2.285980 1.426750 1.7343 74.26 -0.2312 0.0189 0.2501 908.7061 0.153804 -347.807429 -347.799697 -347.798753 -347.839715 29.088 -1765.004604 -1776.151047 -1786.227586 -1645.136580 16225 gdb_16226 CC1=CCOC12CC2 2.79058 2.397710 1.464930 1.6048 75.24 -0.2059 0.0237 0.2296 896.7257 0.153240 -347.799717 -347.791996 -347.791052 -347.831665 29.441 -1760.165255 -1771.318600 -1781.395140 -1640.085133 16226 gdb_16227 CC1C=CCC11CC1 2.87980 2.143330 1.514930 0.0681 79.57 -0.2342 0.0291 0.2632 922.1917 0.177940 -311.871633 -311.863965 -311.863021 -311.903401 30.372 -1941.626425 -1954.590761 -1965.853293 -1808.318413 16227 gdb_16228 CC1C=CCC11CO1 2.93189 2.198780 1.523400 1.7704 72.33 -0.2447 0.0220 0.2666 884.0403 0.153838 -347.798231 -347.790769 -347.789825 -347.829913 28.825 -1759.232777 -1770.548646 -1780.625186 -1638.985737 16228 gdb_16229 CC1N=COC11CC1 3.07690 2.283220 1.559770 1.6245 68.27 -0.2352 0.0235 0.2587 850.4520 0.142796 -363.865667 -363.858406 -363.857461 -363.897399 27.759 -1652.945302 -1663.498121 -1672.981037 -1539.107012 16229 gdb_16230 OC1C=CCC11CC1 2.92057 2.240730 1.493750 1.6713 72.59 -0.2479 0.0145 0.2624 881.2233 0.154767 -347.799129 -347.791769 -347.790825 -347.831030 28.931 -1759.796280 -1771.176155 -1781.252695 -1639.686665 16230 gdb_16231 OC1C=CCC11CN1 2.93610 2.296520 1.494780 1.6304 68.96 -0.2374 0.0078 0.2452 858.7239 0.143675 -363.840604 -363.833445 -363.832501 -363.872168 27.959 -1637.218044 -1647.834869 -1657.318412 -1523.274332 16231 gdb_16232 OC1C=CCC11CO1 2.97904 2.279340 1.501970 2.7368 65.30 -0.2452 0.0045 0.2498 844.4634 0.130584 -383.722744 -383.715577 -383.714632 -383.754567 27.433 -1575.530772 -1585.254024 -1594.143944 -1468.487149 16232 gdb_16233 CC1CC=CC11CC1 2.81698 2.237510 1.444920 0.1854 80.77 -0.2180 0.0294 0.2475 933.1967 0.178132 -311.873653 -311.866038 -311.865094 -311.905279 30.395 -1942.893993 -1955.891587 -1967.154119 -1809.496875 16233 gdb_16234 CC1CC=CC11CN1 2.84951 2.269960 1.452410 1.7576 76.82 -0.2240 0.0223 0.2462 910.1530 0.166984 -327.915443 -327.908018 -327.907074 -327.946842 29.429 -1820.513423 -1832.741063 -1843.410599 -1693.351234 16234 gdb_16235 CC1CC=CC11CO1 2.88195 2.278840 1.453310 1.9040 73.21 -0.2392 0.0117 0.2509 895.2882 0.154223 -347.800165 -347.792806 -347.791861 -347.831681 28.693 -1760.446379 -1771.826882 -1781.902794 -1640.095173 16235 gdb_16236 CC1OC=NC11CC1 3.10821 2.258760 1.553870 1.6343 68.85 -0.2282 0.0238 0.2520 851.3432 0.142952 -363.869661 -363.862421 -363.861477 -363.901366 27.716 -1655.451573 -1666.017570 -1675.501113 -1541.596340 16236 gdb_16237 OC1CC=CC11CC1 3.04296 2.130180 1.543890 1.3580 73.88 -0.2276 0.0216 0.2492 876.8835 0.154645 -347.800501 -347.793100 -347.792155 -347.832079 29.147 -1760.657222 -1772.011370 -1782.087282 -1640.344922 16237 gdb_16238 OC1CC=CC11CN1 2.94073 2.303530 1.482000 1.8604 69.88 -0.2296 0.0133 0.2429 861.5669 0.143627 -363.841288 -363.834113 -363.833169 -363.872567 28.120 -1637.647260 -1648.254045 -1657.737588 -1523.524709 16238 gdb_16239 OC1CC=CC11CO1 3.00271 2.308510 1.487170 2.2033 66.56 -0.2408 0.0084 0.2492 846.1698 0.130481 -383.723411 -383.716180 -383.715236 -383.754959 27.617 -1575.949320 -1585.632412 -1594.522959 -1468.733133 16239 gdb_16240 CC1CCCC11CC1 2.65788 2.135740 1.390660 0.2365 81.24 -0.2573 0.0863 0.3436 989.3796 0.201922 -313.079085 -313.071080 -313.070136 -313.111684 31.859 -2071.461802 -2085.991773 -2098.440297 -1925.304289 16240 gdb_16241 CC1CCCC11CO1 2.70894 2.179760 1.401630 1.7733 74.00 -0.2520 0.0774 0.3293 950.4471 0.177906 -349.006351 -348.998570 -348.997625 -349.038710 30.281 -1889.487330 -1902.380130 -1913.642034 -1756.294152 16241 gdb_16242 CC1CCOC11CC1 2.69542 2.293730 1.453370 1.6066 74.60 -0.2199 0.0864 0.3063 931.0856 0.177563 -349.000983 -348.993044 -348.992100 -349.033666 30.589 -1886.118862 -1898.912515 -1910.175047 -1753.128997 16242 gdb_16243 CC1COCC11CC1 2.95896 1.999010 1.558270 1.5364 74.06 -0.2410 0.0866 0.3276 917.3878 0.177990 -348.997352 -348.989446 -348.988502 -349.029647 30.245 -1883.840376 -1896.654738 -1907.917269 -1750.607038 16243 gdb_16244 CC1COCC11CN1 3.00729 2.021470 1.553000 2.2728 70.42 -0.2443 0.0714 0.3158 897.0939 0.166721 -365.039049 -365.031308 -365.030364 -365.071339 29.359 -1761.401448 -1773.430168 -1784.099703 -1634.542346 16244 gdb_16245 CC1COCC11CO1 3.03181 2.043240 1.554320 1.6502 66.76 -0.2534 0.0807 0.3341 880.5212 0.153862 -384.922828 -384.915175 -384.914231 -384.954980 28.701 -1700.742663 -1711.938051 -1722.014590 -1580.534529 16245 gdb_16246 CC1OCCC11CC1 2.78558 2.218540 1.472200 1.4537 74.49 -0.2369 0.0873 0.3242 924.5642 0.177879 -349.001486 -348.993615 -348.992670 -349.033743 30.368 -1886.434499 -1899.270823 -1910.532727 -1753.177315 16246 gdb_16247 CC1OCCC11CN1 2.85049 2.165850 1.479150 1.0519 71.00 -0.2432 0.0741 0.3173 908.7699 0.166701 -365.043934 -365.036253 -365.035308 -365.076492 29.374 -1764.466829 -1776.533200 -1787.202108 -1637.775900 16247 gdb_16248 CC1OCCC11CO1 3.04070 2.062610 1.515740 2.2729 66.66 -0.2472 0.0749 0.3221 887.8053 0.153815 -384.925377 -384.917723 -384.916778 -384.958083 28.779 -1702.342183 -1713.536944 -1723.612856 -1582.481689 16248 gdb_16249 CC1OCOC11CC1 2.87181 2.321080 1.528670 1.2875 67.35 -0.2462 0.0869 0.3331 873.0523 0.153721 -384.926645 -384.919004 -384.918059 -384.958736 28.904 -1703.137865 -1714.340783 -1724.416695 -1582.891453 16249 gdb_16250 OC1CCCC11CC1 2.77765 2.192810 1.442350 1.4957 74.30 -0.2513 0.0717 0.3230 929.7545 0.178341 -349.004540 -348.996557 -348.995613 -349.037436 30.781 -1888.350911 -1901.116954 -1912.379486 -1755.494706 16250 gdb_16251 OC1CCCC11CN1 2.83466 2.144540 1.478720 1.5510 70.43 -0.2355 0.0639 0.2994 904.9348 0.167494 -365.046519 -365.038946 -365.038002 -365.078876 29.575 -1766.088940 -1778.223082 -1788.892617 -1639.271881 16251 gdb_16252 OC1CCCC11CO1 3.05153 2.034660 1.550650 1.9234 67.03 -0.2546 0.0635 0.3181 878.8731 0.154381 -384.930178 -384.922641 -384.921697 -384.962191 29.018 -1705.354854 -1716.623033 -1726.699573 -1585.059496 16252 gdb_16253 OC1CCOC11CC1 3.03231 2.141390 1.577320 2.4012 67.98 -0.2250 0.0681 0.2930 867.9348 0.154185 -384.924950 -384.917415 -384.916471 -384.957032 29.170 -1702.074237 -1713.343671 -1723.420211 -1581.822177 16253 gdb_16254 OC1COCC11CC1 3.03236 2.071210 1.542190 1.2874 67.13 -0.2464 0.0812 0.3276 876.2324 0.154783 -384.923933 -384.916471 -384.915526 -384.955870 28.774 -1701.436060 -1712.751303 -1722.827215 -1581.093012 16254 gdb_16255 OC1COCC11CN1 3.09916 2.067110 1.560140 0.6157 63.48 -0.2406 0.0729 0.3134 853.2251 0.143487 -400.964417 -400.957077 -400.956133 -400.996387 27.905 -1578.235963 -1588.738581 -1598.222125 -1464.290996 16255 gdb_16256 OC1COCC11CO1 2.89942 2.249410 1.458670 1.8317 60.01 -0.2446 0.0507 0.2952 854.6170 0.130328 -420.844507 -420.837096 -420.836152 -420.876477 27.553 -1515.262298 -1524.831810 -1533.722357 -1408.054895 16256 gdb_16257 N=C1OC2CC12C#C 3.48073 1.992700 1.437820 2.5801 66.84 -0.2527 0.0065 0.2593 840.8391 0.094436 -361.394412 -361.387551 -361.386607 -361.425338 26.265 -1357.913788 -1365.163400 -1372.274959 -1270.311649 16257 gdb_16258 N=C1OC2CC12C#N 3.48452 2.014040 1.449940 4.5081 61.43 -0.2908 -0.0147 0.2762 815.8686 0.084188 -377.498350 -377.491866 -377.490922 -377.529092 24.109 -1274.531647 -1281.128649 -1287.647213 -1193.191421 16258 gdb_16259 O=C1CC2CC12C#C 3.29243 1.992550 1.423310 3.2638 70.57 -0.2435 -0.0168 0.2267 863.9622 0.105830 -345.362057 -345.354920 -345.353976 -345.393316 27.206 -1486.214906 -1494.180505 -1501.885061 -1392.444354 16259 gdb_16260 O=C1CC2CC12C#N 3.29349 2.009460 1.434230 5.4315 64.72 -0.2691 -0.0371 0.2320 839.7811 0.095697 -361.466848 -361.460106 -361.459162 -361.497909 24.982 -1403.368030 -1410.692315 -1417.803875 -1315.850605 16260 gdb_16261 O=C1CC2NC12C#C 3.39623 1.985870 1.421120 3.5828 67.24 -0.2412 -0.0265 0.2147 847.7916 0.094155 -361.395395 -361.388362 -361.387418 -361.426603 26.514 -1358.530630 -1365.672310 -1372.783869 -1271.105448 16261 gdb_16262 O=C1CC2NC12C#N 3.40244 1.998500 1.431870 4.7917 61.53 -0.2683 -0.0476 0.2207 824.1100 0.083885 -377.497827 -377.491175 -377.490231 -377.528842 24.362 -1274.203460 -1280.695041 -1287.213604 -1193.034544 16262 gdb_16263 O=C1CC2OC12C#C 3.47931 1.982970 1.424660 2.7578 63.18 -0.2513 -0.0390 0.2123 833.3833 0.081308 -381.274280 -381.267352 -381.266408 -381.305451 25.738 -1294.800816 -1301.119831 -1307.638395 -1214.089980 16263 gdb_16264 O=C1CC2OC12C#N 3.48946 1.993860 1.433300 4.7268 57.57 -0.2774 -0.0612 0.2162 810.4642 0.070974 -397.374808 -397.368245 -397.367301 -397.405788 23.660 -1209.278869 -1214.937745 -1220.863313 -1134.825554 16264 gdb_16265 O=C1CN2CC12C#C 3.33752 2.044100 1.445210 2.0993 67.11 -0.2481 -0.0306 0.2175 838.6343 0.094109 -361.395130 -361.388182 -361.387238 -361.426219 26.207 -1358.364340 -1365.559358 -1372.670917 -1270.864485 16265 gdb_16266 O=C1CN2CC12C#N 3.33819 2.059920 1.456390 4.7836 61.32 -0.2762 -0.0519 0.2243 815.2138 0.083814 -377.497089 -377.490513 -377.489568 -377.527986 24.100 -1273.740359 -1280.279630 -1286.797566 -1192.497396 16266 gdb_16267 O=C1NC2CC12C#C 3.43089 1.963210 1.447510 3.7536 66.50 -0.2466 -0.0008 0.2457 841.3095 0.094933 -361.419039 -361.412152 -361.411208 -361.449980 26.321 -1373.367452 -1380.600749 -1387.712308 -1285.774726 16267 gdb_16268 O=C1OC2CC12C#C 3.51835 1.989720 1.439950 3.9786 61.80 -0.2625 -0.0109 0.2516 824.3648 0.082467 -381.297960 -381.291255 -381.290310 -381.328832 25.203 -1309.660229 -1316.119179 -1322.637115 -1228.761768 16268 gdb_16269 O=C1OC2CC12C#N 3.52729 2.006350 1.450540 4.5535 56.47 -0.3050 -0.0328 0.2722 800.2139 0.072222 -397.400538 -397.394210 -397.393266 -397.431224 23.047 -1225.424676 -1231.231016 -1237.156584 -1150.786873 16269 gdb_16270 N=C1OC2CC12C=O 3.83595 1.854540 1.407050 2.1106 61.06 -0.2642 -0.0449 0.2194 840.5622 0.094672 -398.575713 -398.568884 -398.567940 -398.606913 24.987 -1335.005945 -1342.275009 -1349.386568 -1247.319720 16270 gdb_16271 O=CC12CC1CC2=O 3.54952 1.874820 1.393220 2.9174 64.09 -0.2478 -0.0423 0.2055 862.2983 0.106128 -382.541961 -382.534863 -382.533919 -382.573513 25.885 -1462.430432 -1470.419877 -1478.124432 -1368.587716 16271 gdb_16272 O=CC12CC1NC2=O 3.09164 2.142590 1.481800 5.8702 60.44 -0.2558 -0.0361 0.2197 820.5700 0.095027 -398.595472 -398.588599 -398.587655 -398.626813 25.048 -1347.404895 -1354.646349 -1361.757908 -1259.807149 16272 gdb_16273 O=CC12CC1OC2=O 3.19390 2.166920 1.470190 5.3998 56.25 -0.2693 -0.0463 0.2231 803.7733 0.082551 -418.474370 -418.467684 -418.466740 -418.505602 23.954 -1283.683239 -1290.153484 -1296.672047 -1202.754658 16273 gdb_16274 O=CC12CN1CC2=O 3.13766 2.155340 1.454420 4.2454 60.82 -0.2559 -0.0459 0.2100 824.9705 0.094142 -398.571330 -398.564380 -398.563436 -398.602816 25.034 -1332.255573 -1339.448708 -1346.560268 -1244.748815 16274 gdb_16275 O=CC12NC1CC2=O 3.76216 1.865270 1.394850 2.7217 60.97 -0.2555 -0.0551 0.2004 843.4590 0.094596 -398.575898 -398.568983 -398.568039 -398.607218 25.074 -1335.122034 -1342.337132 -1349.448692 -1247.511110 16275 gdb_16276 O=CC12OC1CC2=O 3.16857 2.117220 1.451240 4.2922 56.90 -0.2563 -0.0570 0.1993 816.4508 0.081350 -418.450222 -418.443299 -418.442355 -418.481757 24.579 -1268.530151 -1274.851677 -1281.370240 -1187.791706 16276 gdb_16277 CC1CC2CC12C#C 3.15454 1.779280 1.424090 0.7720 79.51 -0.2293 0.0404 0.2697 951.5371 0.152970 -310.614474 -310.606562 -310.605618 -310.646240 30.883 -1780.599458 -1791.633576 -1801.710116 -1660.661153 16277 gdb_16278 CC1CC2CC12C#N 3.16263 1.792460 1.434420 4.3167 73.60 -0.2681 0.0194 0.2875 926.2679 0.142985 -326.722509 -326.715004 -326.714060 -326.754085 28.578 -1699.788222 -1710.188556 -1719.672099 -1586.108064 16278 gdb_16279 CC1CC2NC12C#C 3.29842 1.784930 1.437760 1.2652 76.40 -0.2221 0.0312 0.2533 928.0812 0.141524 -326.653886 -326.646113 -326.645169 -326.685567 30.061 -1656.726671 -1666.958833 -1676.442377 -1543.112402 16279 gdb_16280 CC1CC2NC12C#N 3.30512 1.797240 1.447750 3.4272 70.64 -0.2520 0.0094 0.2614 903.4719 0.131345 -342.759586 -342.752196 -342.751252 -342.791088 27.871 -1574.450201 -1584.033519 -1592.924066 -1467.100982 16280 gdb_16281 CC1CC2OC12C#C 3.36640 1.805140 1.447140 1.8458 72.19 -0.2433 0.0198 0.2631 909.2379 0.128629 -346.535666 -346.527996 -346.527052 -346.567314 29.297 -1594.813496 -1604.221738 -1613.112286 -1487.916083 16281 gdb_16282 CC1CC2OC12C#N 3.37012 1.818270 1.455620 4.2529 66.54 -0.2778 -0.0034 0.2743 885.3561 0.118338 -362.639670 -362.632355 -362.631411 -362.671156 27.209 -1511.472771 -1520.214599 -1528.512150 -1410.851075 16282 gdb_16283 CC1CN2CC12C#C 3.20356 1.821420 1.436720 1.7911 75.68 -0.2322 0.0194 0.2515 927.8233 0.141368 -326.649692 -326.641928 -326.640984 -326.681381 29.889 -1654.094899 -1664.332708 -1673.816252 -1540.485649 16283 gdb_16284 CC1CN2CC12C#N 3.21098 1.834820 1.447360 4.6341 69.81 -0.2603 -0.0026 0.2577 903.1561 0.131194 -342.755173 -342.747792 -342.746848 -342.786668 27.725 -1571.681004 -1581.269969 -1590.160517 -1464.327392 16284 gdb_16285 CC1NC2CC12C#N 3.26012 1.800080 1.432850 3.5118 70.43 -0.2367 0.0157 0.2524 905.8003 0.131311 -342.757392 -342.749963 -342.749019 -342.788930 28.093 -1573.073447 -1582.632291 -1591.522839 -1465.746817 16285 gdb_16286 CC1OC2CC12C#C 3.39550 1.769410 1.430670 0.9156 72.12 -0.2321 0.0321 0.2642 912.9913 0.128661 -346.532200 -346.524522 -346.523578 -346.563818 29.442 -1592.638550 -1602.041772 -1610.932320 -1485.722311 16286 gdb_16287 CC1OC2CC12C#N 3.40648 1.781930 1.440620 2.9892 66.53 -0.2620 0.0094 0.2714 887.9157 0.118547 -362.638649 -362.631370 -362.630426 -362.670070 27.202 -1510.832084 -1519.596502 -1527.894054 -1410.169600 16287 gdb_16288 CN1CC2CC12C#N 3.27339 1.889990 1.495930 4.5870 70.54 -0.2326 0.0073 0.2399 882.4530 0.130772 -342.749994 -342.742567 -342.741623 -342.781505 27.840 -1568.431135 -1577.991235 -1586.881782 -1461.087563 16288 gdb_16289 NC1CC2NC12C#N 3.41133 1.784990 1.454890 2.6193 67.56 -0.2429 0.0072 0.2501 879.0127 0.120845 -358.806062 -358.798915 -358.797971 -358.837327 27.207 -1455.010138 -1463.856760 -1472.154312 -1353.889573 16289 gdb_16290 NC1CC2OC12C#N 3.47470 1.805880 1.460760 3.2071 63.53 -0.2517 -0.0061 0.2456 861.9511 0.107799 -378.685248 -378.678159 -378.677215 -378.716518 26.574 -1391.469205 -1399.463669 -1407.168225 -1297.089341 16290 gdb_16291 NC1CN2CC12C#N 3.27492 1.833050 1.444660 4.0474 66.76 -0.2592 -0.0050 0.2542 880.9568 0.120373 -358.800562 -358.793326 -358.792382 -358.831930 27.292 -1451.558839 -1460.349612 -1468.647164 -1350.502907 16291 gdb_16292 OC1CC2CC12C#C 3.31133 1.785890 1.454610 1.8053 72.61 -0.2321 0.0397 0.2718 902.3976 0.129312 -346.539402 -346.531694 -346.530750 -346.571064 29.687 -1597.157870 -1606.542267 -1615.432814 -1490.269242 16292 gdb_16293 OC1CC2CC12C#N 3.31627 1.802800 1.467520 4.8828 66.81 -0.2716 0.0183 0.2900 876.3107 0.119282 -362.647091 -362.639782 -362.638838 -362.678569 27.403 -1516.129515 -1524.875108 -1533.172659 -1415.502799 16293 gdb_16294 OC1CC2NC12C#C 3.49192 1.776380 1.470640 2.4110 69.21 -0.2338 0.0248 0.2586 878.6816 0.118468 -362.581516 -362.574223 -362.573279 -362.612806 28.332 -1474.980612 -1483.736245 -1492.033797 -1374.235925 16294 gdb_16295 OC1CC2NC12C#N 3.49251 1.789840 1.478460 3.8785 63.58 -0.2638 0.0025 0.2663 854.7453 0.108228 -378.686112 -378.679189 -378.678245 -378.717242 26.173 -1392.011372 -1400.110003 -1407.814559 -1297.543657 16295 gdb_16296 OC1CC2OC12C#C 3.54684 1.799570 1.473920 1.8765 65.15 -0.2501 0.0117 0.2618 862.3504 0.105461 -382.461223 -382.453990 -382.453046 -382.492527 27.675 -1411.766611 -1419.671342 -1427.375897 -1317.768272 16296 gdb_16297 OC1CC2OC12C#N 3.54316 1.814110 1.479520 4.1974 59.62 -0.2793 -0.0118 0.2675 839.2614 0.095160 -398.564045 -398.557165 -398.556220 -398.595191 25.588 -1327.684170 -1334.921231 -1342.032163 -1239.964059 16297 gdb_16298 OC1CN2CC12C#C 3.40378 1.803330 1.456930 1.7580 68.91 -0.2391 0.0132 0.2524 881.4654 0.117776 -362.575224 -362.567726 -362.566782 -362.606731 28.618 -1471.032326 -1479.659319 -1487.956871 -1370.423808 16298 gdb_16299 OC1CN2CC12C#N 3.41390 1.816150 1.467760 3.5115 63.20 -0.2683 -0.0083 0.2600 856.7626 0.107637 -378.680276 -378.673185 -378.672241 -378.711564 26.406 -1388.349230 -1396.342439 -1404.046995 -1293.980661 16299 gdb_16300 CC1CC2CC12C=O 3.47365 1.661190 1.390070 3.0167 73.49 -0.2431 -0.0233 0.2198 954.9602 0.153125 -347.794787 -347.786921 -347.785977 -347.826827 29.538 -1757.071636 -1768.133992 -1778.210531 -1637.049244 16300 gdb_16301 CC1CC2NC12C=O 3.64478 1.682840 1.415250 2.6242 70.59 -0.2389 -0.0345 0.2045 927.1478 0.141943 -363.835307 -363.827680 -363.826736 -363.867053 28.587 -1633.894129 -1644.217280 -1653.700823 -1520.064624 16301 gdb_16302 CC1CC2OC12C=O 3.63025 1.699800 1.414860 3.8559 66.38 -0.2562 -0.0415 0.2146 914.8716 0.128582 -383.711134 -383.703447 -383.702503 -383.743204 28.100 -1568.245392 -1577.642340 -1586.532887 -1461.356764 16302 gdb_16303 CC1CN2CC12C=O 3.54505 1.698110 1.402730 3.8306 69.53 -0.2439 -0.0403 0.2035 931.7016 0.141422 -363.827027 -363.819278 -363.818334 -363.859045 28.652 -1628.698354 -1638.944949 -1648.428492 -1515.039532 16303 gdb_16304 CC1OC2CC12C=O 3.75279 1.650150 1.398120 1.9512 66.53 -0.2495 -0.0312 0.2183 916.4205 0.128866 -383.712270 -383.704682 -383.703738 -383.744059 28.087 -1568.958243 -1578.417313 -1587.307861 -1461.893285 16304 gdb_16305 CN1CC2CC12C=O 3.55638 1.753220 1.451700 3.0083 70.34 -0.2240 -0.0281 0.1959 909.5864 0.141297 -363.825514 -363.817823 -363.816878 -363.857319 28.651 -1627.748933 -1638.031923 -1647.514839 -1513.956451 16305 gdb_16306 OC1CC2CC12C=O 3.59341 1.687290 1.418260 3.8760 66.69 -0.2444 -0.0240 0.2204 902.7419 0.129576 -383.720164 -383.712562 -383.711618 -383.752025 28.262 -1573.911799 -1583.362084 -1592.252632 -1466.892021 16306 gdb_16307 OC1CC2NC12C=O 3.78485 1.696590 1.443320 2.1174 63.09 -0.2522 -0.0424 0.2098 875.6714 0.118815 -399.762219 -399.755009 -399.754065 -399.793685 26.938 -1451.697518 -1460.504607 -1468.802159 -1350.807249 16307 gdb_16308 OC1CC2OC12C=O 3.16457 1.901500 1.509940 3.2659 59.16 -0.2594 -0.0460 0.2134 846.2603 0.105497 -419.640116 -419.632874 -419.631930 -419.671788 26.537 -1387.347725 -1395.246181 -1402.950737 -1293.324287 16308 gdb_16309 OC1CN2CC12C=O 3.75104 1.688420 1.418620 3.1741 62.78 -0.2492 -0.0451 0.2041 884.0651 0.117760 -399.751485 -399.743960 -399.743016 -399.783378 27.421 -1444.961837 -1453.571260 -1461.868812 -1344.339514 16309 gdb_16310 CCC12CC1CC2=O 3.07026 1.925760 1.376290 3.0279 72.64 -0.2365 -0.0053 0.2311 948.2921 0.153350 -347.805564 -347.797654 -347.796710 -347.837966 29.657 -1763.834300 -1774.869046 -1784.945585 -1644.039067 16310 gdb_16311 CCC12CC1NC2=O 3.09796 1.944690 1.404120 3.4648 68.68 -0.2416 0.0110 0.2526 921.6981 0.142392 -363.863053 -363.855357 -363.854413 -363.895187 28.818 -1651.304994 -1661.584846 -1671.068390 -1537.718962 16311 gdb_16312 CCC12CC1OC2=N 3.15171 1.941290 1.391840 2.4851 69.45 -0.2581 0.0216 0.2796 924.4461 0.141984 -363.839841 -363.832191 -363.831247 -363.871906 28.767 -1636.739255 -1647.047973 -1656.531516 -1523.109925 16312 gdb_16313 CCC12CC1OC2=O 3.17674 1.943190 1.397740 4.1203 64.31 -0.2726 0.0033 0.2759 907.1694 0.129941 -383.743294 -383.735772 -383.734828 -383.775377 27.750 -1588.426082 -1597.926568 -1606.817116 -1481.545611 16313 gdb_16314 CCC12CN1CC2=O 3.10062 1.964060 1.392660 2.0267 69.18 -0.2430 -0.0202 0.2228 924.5780 0.141654 -363.842425 -363.834668 -363.833724 -363.874749 28.751 -1638.360738 -1648.602312 -1658.085856 -1524.893933 16314 gdb_16315 CCC12NC1CC2=O 3.12261 1.936580 1.383460 3.5213 69.02 -0.2342 -0.0138 0.2205 929.3642 0.141586 -363.840100 -363.832257 -363.831313 -363.872495 29.073 -1636.901780 -1647.089388 -1656.572932 -1523.479528 16315 gdb_16316 CCC12OC1CC2=O 3.18299 1.942070 1.394160 2.6308 65.23 -0.2412 -0.0252 0.2160 912.4166 0.128755 -383.723418 -383.715631 -383.714687 -383.755868 28.397 -1575.953713 -1585.287909 -1594.178457 -1469.303538 16316 gdb_16317 CNC12CC1OC2=N 3.26176 1.969430 1.415220 1.7208 66.24 -0.2314 0.0192 0.2506 895.2766 0.130683 -379.876401 -379.868823 -379.867879 -379.908354 28.218 -1511.076813 -1520.541531 -1529.432078 -1403.754576 16317 gdb_16318 CNC12CC1OC2=O 3.29886 1.955250 1.415220 3.4994 61.15 -0.2355 0.0009 0.2365 880.6846 0.118635 -399.779631 -399.772193 -399.771249 -399.811545 27.228 -1462.623705 -1471.287722 -1479.585273 -1362.014560 16318 gdb_16319 COC12CC1CC2=O 3.14693 2.056360 1.437650 2.7490 65.96 -0.2319 -0.0117 0.2203 885.8853 0.129186 -383.715330 -383.707629 -383.706685 -383.747570 28.192 -1570.878420 -1580.266582 -1589.157130 -1464.096469 16319 gdb_16320 COC12CC1NC2=O 3.20268 2.058620 1.465230 3.2592 62.01 -0.2366 0.0036 0.2401 860.8392 0.118279 -399.771561 -399.764094 -399.763149 -399.803485 27.332 -1457.559707 -1466.205526 -1474.502450 -1356.956837 16320 gdb_16321 COC12CC1OC2=N 3.25245 2.072650 1.458640 2.1158 62.84 -0.2572 0.0149 0.2721 860.8980 0.117766 -399.748145 -399.740689 -399.739744 -399.780079 27.333 -1442.865957 -1451.518678 -1459.815602 -1342.269361 16321 gdb_16322 COC12CC1OC2=O 3.30541 2.045910 1.456280 3.8570 57.75 -0.2616 -0.0039 0.2577 847.5663 0.105714 -419.651022 -419.643687 -419.642742 -419.683009 26.321 -1394.191339 -1402.031436 -1409.735364 -1300.365565 16322 gdb_16323 OCC12CC1CC2=O 3.13991 2.012990 1.411930 3.3324 65.43 -0.2473 -0.0169 0.2304 885.2223 0.130301 -383.726252 -383.718725 -383.717780 -383.758443 27.966 -1577.732074 -1587.229422 -1596.119342 -1470.919374 16323 gdb_16324 OCC12CC1NC2=O 3.73176 1.685470 1.339590 3.0817 61.53 -0.2458 0.0071 0.2529 905.4830 0.119058 -399.781764 -399.774310 -399.773366 -399.813856 27.492 -1463.962182 -1472.616158 -1480.913710 -1363.464733 16324 gdb_16325 OCC12CC1OC2=N 3.19412 2.052010 1.432000 2.5323 62.42 -0.2613 0.0115 0.2728 858.8784 0.118981 -399.760927 -399.753690 -399.752746 -399.792679 27.034 -1450.886777 -1459.676923 -1467.974474 -1350.175975 16325 gdb_16326 OCC12CC1OC2=O 3.23162 1.978010 1.409740 3.2077 57.29 -0.2764 -0.0050 0.2714 856.6278 0.106701 -419.662920 -419.655680 -419.654735 -419.695081 26.247 -1401.657441 -1409.557151 -1417.261079 -1307.940854 16326 gdb_16327 OCC12CN1CC2=O 3.17855 2.064520 1.431910 2.1262 62.09 -0.2545 -0.0314 0.2231 859.5210 0.118564 -399.761562 -399.754196 -399.753252 -399.793564 27.095 -1451.285245 -1459.994442 -1468.291994 -1350.731320 16327 gdb_16328 OCC12NC1CC2=O 3.18813 1.943750 1.387360 3.2101 61.89 -0.2426 -0.0220 0.2206 883.6860 0.118203 -399.759658 -399.752046 -399.751101 -399.792469 27.637 -1450.090468 -1458.645298 -1466.942222 -1350.044198 16328 gdb_16329 OCC12OC1CC2=O 3.21747 2.022280 1.415000 3.3241 58.04 -0.2509 -0.0362 0.2147 856.0567 0.105531 -419.641120 -419.633693 -419.632749 -419.673288 26.843 -1387.977744 -1395.760111 -1403.464667 -1294.265550 16329 gdb_16330 CC1CC2CC12CO 2.86494 1.812810 1.386970 1.3945 74.64 -0.2477 0.0732 0.3210 982.6826 0.177044 -348.975785 -348.967417 -348.966473 -349.008375 31.931 -1870.306890 -1882.831342 -1894.093873 -1737.258667 16330 gdb_16331 CC1CC2NC12CO 2.97576 1.836290 1.409970 1.6377 71.34 -0.2311 0.0633 0.2944 954.7158 0.165536 -365.015861 -365.007609 -365.006665 -365.048382 31.191 -1746.850769 -1758.558832 -1769.228368 -1620.136622 16331 gdb_16332 CC1CC2OC12CO 3.06972 1.858240 1.427960 1.7320 67.38 -0.2553 0.0667 0.3220 932.2652 0.152778 -384.902399 -384.894228 -384.893283 -384.935013 30.461 -1687.923281 -1698.793620 -1708.869532 -1568.005056 16332 gdb_16333 CC1CN2CC12CO 3.62147 1.605540 1.377440 2.5381 70.73 -0.2372 0.0736 0.3108 975.8272 0.165998 -365.016525 -365.008537 -365.007593 -365.048611 30.534 -1747.267435 -1759.141160 -1769.810696 -1620.280321 16333 gdb_16334 CC1OC2CC12CO 3.02696 1.790040 1.389030 1.4173 67.47 -0.2350 0.0658 0.3008 947.3660 0.152703 -384.893771 -384.885594 -384.884650 -384.926360 30.549 -1682.509134 -1693.375707 -1703.452247 -1562.575221 16334 gdb_16335 CCC12CC1CC2C 2.83015 1.775240 1.364580 0.3219 81.82 -0.2414 0.0809 0.3224 1038.1659 0.200166 -313.053658 -313.044963 -313.044019 -313.086526 33.394 -2055.506131 -2069.603121 -2082.051644 -1909.517417 16335 gdb_16336 CCC12CC1CC2O 2.95497 1.813060 1.403500 1.3333 75.06 -0.2445 0.0747 0.3192 982.7233 0.176722 -348.980112 -348.971679 -348.970735 -349.012798 32.098 -1873.022121 -1885.505785 -1896.768317 -1740.034139 16336 gdb_16337 CCC12CC1OC2C 2.99324 1.761180 1.372230 1.7848 74.52 -0.2271 0.0745 0.3016 1000.0849 0.175956 -348.972329 -348.963885 -348.962941 -349.005073 31.950 -1868.138219 -1880.614980 -1891.877512 -1735.186632 16337 gdb_16338 CCC12CN1CC2O 2.96569 1.846440 1.413600 1.7763 71.34 -0.2302 0.0618 0.2919 961.3849 0.165097 -365.018378 -365.010047 -365.009103 -365.051085 31.233 -1748.430209 -1760.088699 -1770.758234 -1621.832779 16338 gdb_16339 CCC12NC1CC2O 3.09026 1.826440 1.439020 2.6208 71.08 -0.2318 0.0702 0.3020 950.6943 0.165805 -365.024247 -365.016157 -365.015212 -365.056631 30.878 -1752.113060 -1763.922779 -1774.591687 -1625.312943 16339 gdb_16340 CCC12OC1CC2C 3.01859 1.819790 1.403440 1.7655 74.58 -0.2434 0.0775 0.3209 987.1145 0.175942 -348.981138 -348.972653 -348.971709 -349.013942 31.966 -1873.665945 -1886.116979 -1897.379511 -1740.752009 16340 gdb_16341 CCC12OC1CC2O 3.15452 1.855650 1.450400 1.8903 67.35 -0.2459 0.0749 0.3208 930.3804 0.152812 -384.908599 -384.900511 -384.899567 -384.941117 30.329 -1691.813837 -1702.736259 -1712.812798 -1571.835371 16341 gdb_16342 COC12CC1CC2C 2.92787 1.881380 1.435180 0.8976 74.95 -0.2412 0.0841 0.3253 970.9918 0.176127 -348.967196 -348.958731 -348.957787 -348.999883 31.878 -1864.917215 -1877.380799 -1888.643330 -1731.929860 16342 gdb_16343 COC12CC1CC2O 3.03879 1.925600 1.473930 1.1442 68.18 -0.2408 0.0737 0.3145 917.0969 0.152636 -384.893394 -384.885165 -384.884220 -384.925916 30.628 -1682.272563 -1693.106506 -1703.182418 -1562.296607 16343 gdb_16344 COC12CC1OC2C 3.13583 1.844850 1.441250 2.0771 67.79 -0.2296 0.0769 0.3065 935.4159 0.151746 -384.883885 -384.875602 -384.874658 -384.916516 30.535 -1676.305580 -1687.105637 -1697.182177 -1556.398023 16344 gdb_16345 OCC12CC1CC2O 2.99780 1.840940 1.421440 1.4799 67.64 -0.2520 0.0625 0.3145 929.4321 0.153764 -384.902729 -384.894687 -384.893743 -384.935152 30.456 -1688.130359 -1699.081646 -1709.158186 -1568.092280 16345 gdb_16346 OCC12CN1CC2O 3.00971 1.855910 1.422660 1.1611 63.97 -0.2414 0.0486 0.2899 913.1026 0.141961 -400.939246 -400.931249 -400.930305 -400.971757 29.722 -1562.440934 -1572.531279 -1582.014822 -1448.835450 16346 gdb_16347 OCC12NC1CC2O 3.13318 1.826940 1.444170 2.9771 64.03 -0.2444 0.0587 0.3031 906.6891 0.142311 -400.943023 -400.935100 -400.934156 -400.975527 29.602 -1564.811036 -1574.947816 -1584.431360 -1451.201159 16347 gdb_16348 OCC12OC1CC2O 3.23567 1.829310 1.445170 2.5585 60.22 -0.2509 0.0572 0.3081 891.8414 0.129496 -420.827076 -420.819270 -420.818326 -420.859602 28.917 -1504.324188 -1513.645834 -1522.536382 -1397.465681 16348 gdb_16349 CC1CC(=O)C11CC1 2.59729 2.197140 1.405000 2.9623 73.17 -0.2348 -0.0164 0.2184 933.2623 0.152684 -347.808324 -347.800284 -347.799340 -347.840965 30.125 -1765.566225 -1776.519395 -1786.595934 -1645.920966 16349 gdb_16350 CC1CC(=O)C11CN1 2.65315 2.195180 1.388310 4.2409 69.57 -0.2332 -0.0259 0.2073 918.2433 0.141365 -363.843748 -363.835901 -363.834957 -363.876060 29.242 -1639.190932 -1649.376031 -1658.859575 -1525.716597 16350 gdb_16351 CC1CC(=O)C11CO1 2.69986 2.196820 1.384650 3.4836 65.74 -0.2425 -0.0379 0.2046 903.9577 0.128683 -383.725153 -383.717427 -383.716483 -383.757288 28.476 -1577.042441 -1586.414916 -1595.305463 -1470.194601 16351 gdb_16352 CC1NC(=N)C11CO1 2.69773 2.268680 1.410240 3.6239 67.47 -0.2394 0.0142 0.2535 895.3672 0.130057 -379.889058 -379.881385 -379.880441 -379.920804 28.769 -1519.019194 -1528.424299 -1537.314846 -1411.567063 16352 gdb_16353 CC1NC(=O)C11CC1 2.60897 2.272570 1.424070 3.7419 69.72 -0.2432 0.0338 0.2770 907.9578 0.141927 -363.877257 -363.869314 -363.868369 -363.909467 29.538 -1660.218132 -1670.342989 -1679.825905 -1546.679791 16353 gdb_16354 CC1NC(=O)C11CN1 2.60566 2.298500 1.426650 5.1054 66.11 -0.2383 0.0241 0.2623 890.0045 0.130539 -379.912841 -379.905023 -379.904079 -379.945135 28.687 -1533.943240 -1543.257357 -1552.147904 -1426.834984 16354 gdb_16355 CC1NC(=O)C11CO1 2.63303 2.307320 1.426900 4.3072 62.35 -0.2473 0.0113 0.2586 875.2968 0.117905 -399.794792 -399.787117 -399.786173 -399.826867 27.893 -1472.137369 -1480.652666 -1488.950218 -1371.629252 16355 gdb_16356 CC1OC(=N)C11CC1 2.55881 2.351890 1.448790 2.8342 70.29 -0.2535 0.0281 0.2816 902.7129 0.142050 -363.856441 -363.848779 -363.847835 -363.888241 28.955 -1647.155904 -1657.457092 -1666.940635 -1533.360285 16356 gdb_16357 CC1OC(=N)C11CN1 2.55996 2.384360 1.446220 3.9913 66.94 -0.2553 0.0162 0.2715 885.3776 0.130634 -379.891880 -379.884372 -379.883428 -379.923586 28.075 -1520.790024 -1530.298668 -1539.189216 -1413.312793 16357 gdb_16358 CC1OC(=N)C11CO1 2.60179 2.385040 1.444420 3.1453 63.23 -0.2687 0.0025 0.2712 870.8103 0.117940 -399.773850 -399.766452 -399.765508 -399.805489 27.314 -1458.996076 -1467.685193 -1475.982744 -1358.214365 16358 gdb_16359 CC1OC(=O)C11CC1 2.56018 2.367910 1.454520 4.3697 65.20 -0.2680 0.0109 0.2789 884.2974 0.130095 -383.761316 -383.753801 -383.752857 -383.793064 27.881 -1599.735049 -1609.239928 -1618.130475 -1492.644363 16359 gdb_16360 CC1OC(=O)C11CN1 2.56005 2.400110 1.450010 5.2581 61.76 -0.2606 -0.0017 0.2589 867.4679 0.118739 -399.796091 -399.788752 -399.787807 -399.827689 26.995 -1472.952503 -1481.678643 -1489.975567 -1372.145065 16360 gdb_16361 CC1OC(=O)C11CO1 2.59652 2.402430 1.448000 4.2641 58.10 -0.2728 -0.0155 0.2573 853.1599 0.105961 -419.676938 -419.669685 -419.668741 -419.708511 26.268 -1410.453862 -1418.345415 -1426.049971 -1316.368300 16361 gdb_16362 CN1CC(=O)C12CC2 2.71576 2.287090 1.435900 2.6695 70.24 -0.2189 -0.0216 0.1973 896.7710 0.140897 -363.837011 -363.829212 -363.828268 -363.869024 29.220 -1634.963404 -1645.178623 -1654.662167 -1521.301444 16362 gdb_16363 OC1CC(=O)C11CC1 2.67460 2.245770 1.416930 3.2110 66.59 -0.2360 -0.0188 0.2172 884.2894 0.129129 -383.731684 -383.723921 -383.722976 -383.763901 28.916 -1581.140702 -1590.489959 -1599.379879 -1474.344318 16363 gdb_16364 OC1CC(=O)C11CN1 2.75459 2.231530 1.409640 4.4662 62.98 -0.2346 -0.0282 0.2064 866.5411 0.117926 -399.767023 -399.759483 -399.758539 -399.798900 27.971 -1454.712072 -1463.312082 -1471.609634 -1354.079708 16364 gdb_16365 OC1CC(=O)C11CO1 2.77750 2.243510 1.409450 3.6506 59.06 -0.2432 -0.0411 0.2021 852.1638 0.105030 -419.647371 -419.639892 -419.638948 -419.679223 27.316 -1391.900303 -1399.650039 -1407.354595 -1297.989816 16365 gdb_16366 CC1CC(C)C11CC1 2.51699 2.022990 1.373930 0.1742 82.11 -0.2587 0.0872 0.3459 1023.0756 0.199831 -313.056270 -313.047603 -313.046659 -313.088989 33.693 -2057.145184 -2071.259744 -2083.708268 -1911.062972 16366 gdb_16367 CC1CC(C)C11CO1 2.58799 2.029810 1.371120 1.7437 74.78 -0.2517 0.0755 0.3272 990.3109 0.176000 -348.983416 -348.974991 -348.974047 -349.015946 32.027 -1875.095411 -1887.584095 -1898.846627 -1742.009537 16367 gdb_16368 CC1CC(O)C11CC1 2.56595 2.054280 1.390440 1.5274 74.85 -0.2512 0.0779 0.3291 973.2088 0.176453 -348.982999 -348.974618 -348.973674 -349.015476 32.399 -1874.833740 -1887.350034 -1898.612566 -1741.714608 16368 gdb_16369 CC1CC(O)C11CN1 2.60058 2.058090 1.388970 2.9995 71.25 -0.2367 0.0707 0.3074 955.2379 0.165351 -365.023853 -365.015651 -365.014707 -365.056116 31.464 -1751.865821 -1763.605259 -1774.274795 -1624.989776 16369 gdb_16370 CC1CC(O)C11CO1 2.62981 2.059330 1.384470 2.6650 67.48 -0.2467 0.0634 0.3101 941.9372 0.152592 -384.907342 -384.899223 -384.898279 -384.939566 30.747 -1691.025058 -1701.928027 -1712.004567 -1570.862105 16370 gdb_16371 CC1OC(C)C11CC1 2.29835 2.282390 1.482250 1.5737 74.97 -0.2382 0.0849 0.3231 960.3525 0.175816 -348.983616 -348.975142 -348.974198 -349.016314 32.139 -1875.220913 -1887.678849 -1898.941380 -1742.240460 16371 gdb_16372 CC1OC(C)C11CN1 2.32165 2.294400 1.474810 1.7613 71.47 -0.2412 0.0701 0.3113 943.4646 0.164559 -365.025227 -365.016891 -365.015947 -365.057821 31.254 -1752.728018 -1764.383371 -1775.052906 -1626.059679 16372 gdb_16373 CC1OC(C)C11CO1 2.34562 2.296080 1.466570 1.6379 67.78 -0.2503 0.0792 0.3295 930.6637 0.151821 -384.907993 -384.899750 -384.898805 -384.940545 30.524 -1691.433567 -1702.258725 -1712.334637 -1571.476436 16373 gdb_16374 CN1CC(O)C11CC1 2.65390 2.168760 1.421300 1.4334 72.06 -0.2048 0.0873 0.2921 936.6498 0.164643 -365.014742 -365.006474 -365.005530 -365.047149 31.510 -1746.148587 -1757.846609 -1768.516145 -1619.362903 16374 gdb_16375 OC1CC(O)C11CC1 2.60100 2.090750 1.409300 1.0617 67.64 -0.2549 0.0645 0.3193 923.6897 0.153225 -384.908136 -384.900101 -384.899157 -384.940230 31.048 -1691.523301 -1702.478980 -1712.555520 -1571.278771 16375 gdb_16376 OC1CC(O)C11CN1 2.64929 2.114160 1.422060 1.6537 64.51 -0.2381 0.0596 0.2977 901.2403 0.141831 -400.948652 -400.940655 -400.939711 -400.980793 30.264 -1568.343284 -1578.433629 -1587.917172 -1454.505621 16376 gdb_16377 OC1CC(O)C11CO1 2.67006 2.115640 1.416820 2.8053 60.64 -0.2469 0.0500 0.2969 888.5662 0.128950 -420.830281 -420.822366 -420.821421 -420.862361 29.609 -1506.335355 -1515.588602 -1524.478522 -1399.196978 16377 gdb_16378 O=C1C2CC(C2)C1=O 3.08325 2.488700 1.742670 4.7078 61.83 -0.2271 -0.0732 0.1539 755.7362 0.108628 -382.550579 -382.544445 -382.543501 -382.580835 23.796 -1467.838305 -1476.432668 -1484.137224 -1373.182337 16378 gdb_16379 O=C1C2CC(N2)C1=O 3.11091 2.517710 1.756360 5.1609 58.14 -0.2283 -0.0811 0.1472 737.6557 0.096672 -398.577915 -398.571804 -398.570860 -398.608170 23.395 -1336.387720 -1344.107335 -1351.218895 -1248.108498 16379 gdb_16380 O=C1C2CC(O2)C1=O 3.14633 2.541930 1.766230 4.2002 54.80 -0.2304 -0.0887 0.1417 720.9804 0.084063 -418.459408 -418.453393 -418.452449 -418.489641 22.616 -1274.294449 -1281.185753 -1287.704316 -1192.738987 16380 gdb_16381 CC1=C(C)C2CC1C2 2.84779 2.178970 1.549220 0.1656 81.55 -0.2019 0.0322 0.2341 925.8671 0.177895 -311.853326 -311.845631 -311.844686 -311.884840 30.182 -1930.138618 -1943.086011 -1954.347915 -1796.671219 16381 gdb_16382 CC1=C(C)C2CC1O2 2.91362 2.207020 1.560130 1.9431 73.70 -0.2147 0.0178 0.2324 890.8957 0.153586 -347.769773 -347.762186 -347.761242 -347.801334 28.951 -1741.375126 -1752.612557 -1762.689096 -1621.052157 16382 gdb_16383 CC1C2CC(C2)C1=O 2.96053 2.332400 1.701070 2.9826 71.17 -0.2298 -0.0040 0.2258 833.8491 0.155647 -347.818214 -347.811320 -347.810376 -347.849029 27.358 -1771.772289 -1783.444584 -1793.521123 -1650.981199 16383 gdb_16384 CC1C2CC(O2)C1=O 3.01258 2.419950 1.737810 2.8487 63.90 -0.2307 -0.0194 0.2113 793.3567 0.131196 -383.733631 -383.726872 -383.725928 -383.764410 26.138 -1582.362462 -1592.341738 -1601.232286 -1474.663720 16384 gdb_16385 CC1N2CC(C2)C1=O 2.97386 2.447990 1.736710 1.8568 67.48 -0.2170 -0.0120 0.2049 804.2642 0.143913 -363.844112 -363.837337 -363.836393 -363.874851 26.573 -1639.419346 -1650.277134 -1659.760677 -1524.957939 16385 gdb_16386 CN1C2CC(C2)C1=O 3.20422 2.316910 1.717820 3.6918 68.69 -0.2280 0.0294 0.2574 812.0347 0.144226 -363.872054 -363.865101 -363.864157 -363.903318 26.479 -1656.953202 -1667.699294 -1677.182837 -1542.821238 16386 gdb_16387 OC1C2CC(C2)C1=O 3.08992 2.388310 1.760940 2.3294 64.03 -0.2358 -0.0164 0.2195 778.9091 0.132254 -383.741452 -383.734895 -383.733951 -383.772002 25.943 -1587.270210 -1597.376243 -1606.266790 -1479.427769 16387 gdb_16388 OC1C2CC(N2)C1=O 2.96725 2.503130 1.773790 4.4278 60.51 -0.2255 -0.0235 0.2021 761.0788 0.120838 -399.772653 -399.766275 -399.765331 -399.803093 25.160 -1458.244947 -1467.574124 -1475.871675 -1356.710854 16388 gdb_16389 OC1C2CC(O2)C1=O 3.00866 2.521280 1.782090 3.3061 56.78 -0.2292 -0.0343 0.1949 744.8822 0.107842 -419.653205 -419.646821 -419.645877 -419.683718 24.687 -1395.561191 -1403.998049 -1411.702605 -1300.810469 16389 gdb_16390 CC1C2CC(C2)C1C 2.86563 2.175260 1.653370 0.0686 80.75 -0.2882 0.0854 0.3736 914.0957 0.202624 -313.068040 -313.060462 -313.059518 -313.099206 31.019 -2064.530965 -2079.328883 -2091.777406 -1917.474231 16390 gdb_16391 CC1C2CC(C2)C1O 2.99345 2.222540 1.711950 1.2624 73.82 -0.2556 0.0711 0.3267 859.1709 0.179095 -348.995612 -348.988268 -348.987324 -349.026613 29.776 -1882.748511 -1895.915532 -1907.178064 -1748.703176 16391 gdb_16392 CC1C2CC(O2)C1C 2.97787 2.244810 1.700660 1.6255 73.45 -0.2418 0.0851 0.3270 868.7153 0.178384 -348.990977 -348.983550 -348.982605 -349.022133 29.703 -1879.840006 -1892.954945 -1904.216849 -1745.891935 16392 gdb_16393 CC1C2CC(O2)C1O 3.10899 2.285370 1.758520 1.9217 66.30 -0.2439 0.0771 0.3210 815.0821 0.155268 -384.919366 -384.912359 -384.911415 -384.950202 28.077 -1698.570227 -1710.170985 -1720.247525 -1577.536291 16393 gdb_16394 OC1C2CC(C2)C1O 3.15391 2.248340 1.772730 2.0725 66.28 -0.2566 0.0634 0.3200 804.0037 0.156129 -384.925074 -384.918222 -384.917278 -384.955719 27.908 -1702.152048 -1713.850071 -1723.926610 -1580.998258 16394 gdb_16395 OC1C2CC(O2)C1O 3.29553 2.323160 1.824180 2.3545 59.05 -0.2497 0.0669 0.3166 759.9651 0.132371 -420.846051 -420.839625 -420.838681 -420.876335 26.035 -1516.231171 -1526.418780 -1535.309328 -1407.965789 16395 gdb_16396 O=C1C=CC2CC1C2 3.66288 2.244390 1.771130 3.6154 69.91 -0.2356 -0.0490 0.1866 771.9165 0.133552 -346.621279 -346.615280 -346.614336 -346.651148 24.501 -1648.536424 -1658.993234 -1667.883781 -1540.522672 16396 gdb_16397 O=C1C=CC2CC1O2 3.77977 2.314120 1.814900 3.5548 62.31 -0.2333 -0.0622 0.1710 731.3287 0.109090 -382.535585 -382.529732 -382.528788 -382.565411 23.242 -1458.429435 -1467.200128 -1474.904684 -1363.503638 16397 gdb_16398 N=C1OCC2CC1C2 3.57344 2.232740 1.764440 3.3923 69.34 -0.2518 0.0346 0.2864 790.4756 0.145704 -363.869615 -363.863297 -363.862353 -363.899976 25.280 -1655.422708 -1666.567268 -1676.050811 -1540.724103 16398 gdb_16399 N=C1OCC2CC1N2 3.64747 2.269000 1.791660 3.7632 65.76 -0.2398 0.0270 0.2668 767.7267 0.134284 -379.903735 -379.897559 -379.896614 -379.933940 24.597 -1528.229144 -1538.573629 -1547.463549 -1419.810021 16399 gdb_16400 N=C1OCC2CC1O2 3.70714 2.296820 1.810370 3.3983 62.01 -0.2544 0.0136 0.2680 748.6321 0.121446 -399.787831 -399.781731 -399.780786 -399.818006 23.906 -1467.769279 -1477.272903 -1485.569827 -1366.068895 16400 gdb_16401 O=C1CCC2CC1C2 3.35255 2.160550 1.692630 3.0984 70.73 -0.2323 -0.0049 0.2274 824.7421 0.156582 -347.827566 -347.820951 -347.820006 -347.858362 26.426 -1777.640753 -1789.488123 -1799.564035 -1656.837741 16401 gdb_16402 O=C1CCC2CC1O2 3.46402 2.235500 1.746410 2.9380 63.22 -0.2291 -0.0194 0.2097 779.8369 0.132373 -383.747737 -383.741313 -383.740368 -383.778414 25.059 -1591.214104 -1601.403596 -1610.293516 -1483.451356 16402 gdb_16403 O=C1CCN2CC1C2 3.54134 2.176840 1.717840 1.7166 67.14 -0.2227 -0.0121 0.2105 796.7938 0.144788 -363.853708 -363.847191 -363.846247 -363.884659 25.605 -1645.440922 -1656.460608 -1665.944151 -1531.112547 16403 gdb_16404 O=C1CNC2CC1C2 3.43203 2.203200 1.720770 2.8072 67.27 -0.2170 -0.0094 0.2076 798.1467 0.145049 -363.862988 -363.856391 -363.855447 -363.893975 25.996 -1651.264206 -1662.233690 -1671.717234 -1536.958421 16404 gdb_16405 O=C1COC2CC1C2 3.49119 2.238310 1.747480 2.5060 64.01 -0.2438 -0.0162 0.2276 776.3334 0.132111 -383.742024 -383.735544 -383.734600 -383.772917 25.153 -1587.629145 -1597.783496 -1606.674044 -1480.001939 16405 gdb_16406 O=C1NCC2CC1C2 3.54550 2.201460 1.737050 3.9074 67.83 -0.2361 0.0362 0.2723 793.8521 0.146248 -363.897879 -363.891547 -363.890603 -363.928179 25.482 -1673.158622 -1684.294397 -1693.777940 -1558.421739 16406 gdb_16407 O=C1NCC2CC1O2 3.67851 2.260140 1.779260 4.0364 60.39 -0.2337 0.0152 0.2489 752.7806 0.121932 -399.815246 -399.809096 -399.808152 -399.845432 24.175 -1484.972438 -1494.444686 -1502.742238 -1383.278957 16407 gdb_16408 O=C1OCC2CC1C2 3.59588 2.238760 1.773760 4.5629 64.02 -0.2584 0.0173 0.2756 771.7153 0.133559 -383.770925 -383.764775 -383.763831 -383.801123 24.337 -1605.764783 -1616.126212 -1625.016759 -1497.701458 16408 gdb_16409 O=C1OCC2CC1N2 3.66893 2.274520 1.800180 5.0717 60.45 -0.2427 0.0098 0.2525 749.4145 0.122078 -399.804016 -399.797989 -399.797045 -399.834107 23.681 -1477.925512 -1487.474944 -1495.772496 -1376.172418 16409 gdb_16410 O=C1OCC2CC1O2 3.72840 2.301830 1.818140 4.3421 56.68 -0.2502 -0.0035 0.2467 730.6206 0.109238 -419.687148 -419.681191 -419.680247 -419.717221 23.004 -1416.860729 -1425.565534 -1433.270089 -1321.833903 16410 gdb_16411 CC1=CCC2CC1C2 3.47590 2.021610 1.621570 0.1816 80.07 -0.2199 0.0311 0.2510 890.9752 0.179637 -311.877087 -311.870119 -311.869175 -311.907722 28.632 -1945.048859 -1958.452451 -1969.714983 -1811.029880 16411 gdb_16412 CC1=CCC2CC1O2 3.61301 2.066470 1.656990 1.6529 72.50 -0.2266 0.0152 0.2418 849.5708 0.155487 -347.797334 -347.790533 -347.789589 -347.827912 27.275 -1758.669901 -1770.400554 -1780.477094 -1637.730092 16412 gdb_16413 CC1C=CC2CC1C2 3.40452 2.110850 1.730670 0.2036 79.04 -0.2303 0.0218 0.2521 859.0259 0.179901 -311.870534 -311.863688 -311.862744 -311.900988 28.472 -1940.936793 -1954.416941 -1965.679473 -1806.804234 16413 gdb_16414 CC1C=CC2CC1O2 3.50539 2.210910 1.803410 1.6386 71.54 -0.2337 0.0055 0.2392 809.5833 0.155768 -347.791951 -347.785300 -347.784356 -347.822325 27.050 -1755.292020 -1767.116800 -1777.193339 -1634.224199 16414 gdb_16415 OC1C=CC2CC1C2 3.45458 2.152880 1.766200 1.6766 71.64 -0.2409 0.0076 0.2485 808.8486 0.156521 -347.796065 -347.789480 -347.788536 -347.826324 27.230 -1757.873592 -1769.739787 -1779.816327 -1636.733607 16415 gdb_16416 OC1C=CC2CC1O2 3.53919 2.296030 1.869600 2.2451 64.08 -0.2433 -0.0053 0.2380 753.9291 0.132777 -383.718241 -383.712015 -383.711071 -383.748286 25.418 -1572.705099 -1583.018837 -1591.909384 -1464.545765 16416 gdb_16417 CC1CCC2CC1C2 3.22522 1.988490 1.605720 0.0552 80.71 -0.2738 0.0824 0.3562 924.1627 0.203822 -313.078375 -313.071178 -313.070234 -313.109232 29.903 -2071.016271 -2086.053269 -2098.501793 -1923.765636 16417 gdb_16418 CC1CCC2CC1O2 3.16269 2.168690 1.800180 1.6605 73.15 -0.2346 0.0808 0.3154 847.7946 0.179846 -349.004428 -348.997428 -348.996484 -349.035177 28.459 -1888.280630 -1901.663514 -1912.926046 -1754.077163 16418 gdb_16419 CC1COC2CC1C2 3.35498 2.061270 1.670960 1.4229 73.72 -0.2342 0.0844 0.3185 870.5039 0.179635 -348.995512 -348.988533 -348.987589 -349.026199 28.549 -1882.685760 -1896.081822 -1907.344353 -1748.443387 16419 gdb_16420 CC1COC2CN1C2 3.43289 2.155950 1.725750 0.3174 70.46 -0.2098 0.0808 0.2905 835.0804 0.167844 -365.023072 -365.016238 -365.015294 -365.053622 27.768 -1751.375736 -1763.973607 -1774.643143 -1623.424769 16420 gdb_16421 CC1OCC2CC1C2 3.23682 2.146050 1.783160 1.3359 73.99 -0.2403 0.0819 0.3221 849.0186 0.179296 -348.998665 -348.991496 -348.990551 -349.029937 28.610 -1884.664296 -1897.941131 -1909.203035 -1750.789016 16421 gdb_16422 CC1OCC2CC1O2 3.33628 2.252240 1.885610 1.1802 66.67 -0.2341 0.0867 0.3208 794.2996 0.155457 -384.924205 -384.917408 -384.916464 -384.954827 27.065 -1701.606743 -1713.339278 -1723.415818 -1580.438520 16422 gdb_16423 OC1CCC2CC1C2 3.27562 2.010250 1.625630 1.6097 73.24 -0.2543 0.0722 0.3265 875.6462 0.180410 -349.003708 -348.996765 -348.995821 -349.034387 28.696 -1887.828824 -1901.247476 -1912.510008 -1753.581431 16423 gdb_16424 OC1CCC2CC1O2 3.18699 2.268800 1.878780 2.5181 65.85 -0.2410 0.0781 0.3191 789.5540 0.156887 -384.932823 -384.926354 -384.925410 -384.963085 26.694 -1707.014615 -1718.952974 -1729.029513 -1585.620489 16424 gdb_16425 OC1COC2CC1C2 3.23142 2.194580 1.818760 1.5111 66.28 -0.2374 0.0710 0.3083 800.6323 0.156097 -384.919359 -384.912585 -384.911641 -384.949956 27.377 -1698.565834 -1710.312803 -1720.389342 -1577.381923 16425 gdb_16426 CC12C(O)C3C1CC23 3.27529 2.203810 1.668770 1.4608 71.71 -0.2486 0.0724 0.3210 835.6652 0.153812 -347.731744 -347.724556 -347.723612 -347.762605 28.623 -1717.511586 -1728.999393 -1739.075933 -1596.749361 16426 gdb_16427 CC12C(O)C3C1OC23 3.34633 2.262270 1.689340 2.3974 64.12 -0.2287 0.0721 0.3008 795.5878 0.129389 -383.643649 -383.636623 -383.635679 -383.674448 27.410 -1525.897948 -1535.709678 -1544.600226 -1418.211756 16427 gdb_16428 CC1C2C3CC2C13C 3.23918 2.160650 1.647130 0.2379 79.35 -0.2767 0.0958 0.3725 883.7675 0.177077 -311.805563 -311.798085 -311.797141 -311.836644 29.934 -1900.166905 -1913.250468 -1924.513000 -1766.427795 16428 gdb_16429 CC1C2C3CC2C13O 3.38041 2.170550 1.679140 1.3945 71.79 -0.2520 0.0731 0.3251 838.7518 0.153655 -347.732402 -347.725211 -347.724267 -347.763233 28.720 -1717.924487 -1729.410411 -1739.486951 -1597.143437 16429 gdb_16430 CC1C2C3CN2C13C 3.32557 2.207160 1.683500 1.6971 75.69 -0.2251 0.0857 0.3108 856.5654 0.165333 -327.839123 -327.831725 -327.830781 -327.870172 29.223 -1772.621936 -1784.866519 -1795.536055 -1645.240119 16430 gdb_16431 CC1C2C3OC2C13C 3.29372 2.188940 1.648460 1.9927 71.24 -0.2274 0.0806 0.3081 848.2689 0.152784 -347.718529 -347.711221 -347.710277 -347.749563 28.713 -1709.219054 -1720.631561 -1730.708100 -1588.565389 16431 gdb_16432 CC1C2C3OC2C13O 3.42245 2.200460 1.676580 2.9667 63.79 -0.2271 0.0631 0.2901 804.5829 0.129100 -383.642262 -383.635185 -383.634241 -383.673123 27.590 -1525.027593 -1534.807320 -1543.697868 -1417.380306 16432 gdb_16433 CC1N2C3CC2C13C 3.19908 2.254160 1.671380 1.8755 75.60 -0.2238 0.0923 0.3161 860.3070 0.165242 -327.839553 -327.832135 -327.831190 -327.870617 29.325 -1772.891765 -1785.123798 -1795.792706 -1645.519361 16433 gdb_16434 CC1N2C3CC2C13O 3.34169 2.259900 1.702680 1.7815 68.40 -0.2406 0.0699 0.3106 815.3242 0.141881 -363.768899 -363.761791 -363.760847 -363.799683 28.026 -1592.222511 -1602.871339 -1612.354883 -1477.789343 16434 gdb_16435 CN1C2C3CC2C13C 3.34642 2.265510 1.724580 1.0578 75.85 -0.2074 0.0949 0.3022 842.0177 0.165135 -327.834366 -327.827030 -327.826086 -327.865272 29.250 -1769.636876 -1781.920365 -1792.589900 -1642.165325 16435 gdb_16436 CN1C2C3NC2C13C 3.38695 2.285480 1.728520 1.1188 72.02 -0.2118 0.0752 0.2871 821.8357 0.153681 -343.867575 -343.860354 -343.859410 -343.898427 28.540 -1641.871651 -1653.338123 -1663.414662 -1520.743589 16436 gdb_16437 CN1C2C3OC2C13C 3.39907 2.295030 1.723570 1.5010 67.88 -0.2206 0.0682 0.2888 807.4233 0.140585 -363.744602 -363.737424 -363.736480 -363.775464 28.081 -1576.975925 -1587.580827 -1597.064371 -1462.591702 16437 gdb_16438 OC1C2C3CC2C13O 3.41927 2.218720 1.703450 1.3321 64.17 -0.2465 0.0620 0.3085 789.9073 0.130384 -383.657954 -383.651080 -383.650136 -383.688528 27.378 -1534.874464 -1544.781576 -1553.672123 -1427.047082 16438 gdb_16439 OC1C2C3NC2C13O 3.48160 2.261320 1.724980 3.2737 60.73 -0.2223 0.0671 0.2894 766.2181 0.118867 -399.689827 -399.683059 -399.682115 -399.720344 26.663 -1406.270887 -1415.355335 -1423.652886 -1304.785111 16439 gdb_16440 OC1C2C3OC2C13O 3.49317 2.273330 1.721320 3.3760 56.63 -0.2283 0.0622 0.2905 751.3200 0.105836 -419.567629 -419.560911 -419.559966 -419.598149 26.184 -1341.861481 -1350.088751 -1357.792679 -1247.115152 16440 gdb_16441 CC12CC1C1CCC21 3.94535 1.862200 1.659990 0.2860 78.02 -0.2264 0.0873 0.3136 886.9568 0.178236 -311.822022 -311.814901 -311.813957 -311.852754 29.255 -1910.495076 -1923.802659 -1935.065191 -1776.536965 16441 gdb_16442 CC12CC1C1COC21 4.12346 1.911000 1.718060 1.7834 70.82 -0.2384 0.0708 0.3093 837.7956 0.154526 -347.745384 -347.738523 -347.737579 -347.775980 27.497 -1726.070809 -1737.763811 -1747.840351 -1605.142294 16442 gdb_16443 CC12CC1C1OCC21 4.13375 1.912750 1.699170 1.9910 70.72 -0.2388 0.0708 0.3095 837.6653 0.154579 -347.745321 -347.738504 -347.737560 -347.775863 27.441 -1726.031275 -1737.751889 -1747.828428 -1605.068876 16443 gdb_16444 CC12CN1C1COC21 4.26588 1.960980 1.762500 0.4876 67.15 -0.2284 0.0559 0.2843 807.7356 0.142787 -363.783407 -363.776668 -363.775723 -363.813914 26.712 -1601.326412 -1612.206790 -1621.689706 -1486.719423 16444 gdb_16445 CC12NC1C1COC21 4.18494 1.967920 1.737830 3.0184 67.68 -0.2235 0.0668 0.2903 813.5091 0.142995 -363.783302 -363.776585 -363.775641 -363.813795 26.705 -1601.260523 -1612.154707 -1621.638251 -1486.644750 16445 gdb_16446 CC12NC1C1OCC21 4.34019 1.907620 1.719710 3.2387 67.56 -0.2241 0.0680 0.2920 817.6417 0.143000 -363.783178 -363.776488 -363.775544 -363.813633 26.684 -1601.182712 -1612.093839 -1621.577382 -1486.543093 16446 gdb_16447 CC12OC1C1CCC21 4.15900 1.931250 1.718670 1.7192 70.89 -0.2442 0.0777 0.3219 838.0898 0.153903 -347.751859 -347.744871 -347.743927 -347.782614 27.854 -1730.133929 -1741.747238 -1751.823778 -1609.305189 16447 gdb_16448 CC12OC1C1COC21 4.28138 1.998530 1.761370 2.7617 63.79 -0.2399 0.0574 0.2972 792.6232 0.130173 -383.669578 -383.662917 -383.661973 -383.700083 26.027 -1542.168628 -1552.209400 -1561.099947 -1434.297949 16448 gdb_16449 CC12OC1C1OCC21 4.44075 1.938970 1.742520 3.0403 63.65 -0.2410 0.0560 0.2971 796.5597 0.130163 -383.669332 -383.662696 -383.661752 -383.699799 26.016 -1542.014261 -1552.070720 -1560.961268 -1434.119736 16449 gdb_16450 OC12CC1C1CCC21 4.03055 1.887720 1.684500 1.1512 70.46 -0.2327 0.0794 0.3121 837.3803 0.154528 -347.744784 -347.737915 -347.736971 -347.775297 28.159 -1725.694303 -1737.382286 -1747.458825 -1604.713705 16450 gdb_16451 OC12CC1C1COC21 4.21179 1.938670 1.743180 0.9586 63.25 -0.2379 0.0670 0.3050 788.6932 0.130833 -383.667685 -383.661118 -383.660174 -383.697995 26.363 -1540.980754 -1551.080511 -1559.971059 -1432.987710 16451 gdb_16452 OC12CC1C1OCC21 4.22583 1.940730 1.726170 1.7125 63.27 -0.2447 0.0673 0.3120 788.1584 0.130802 -383.667555 -383.660982 -383.660037 -383.697888 26.363 -1540.899178 -1550.995170 -1559.885090 -1432.920567 16452 gdb_16453 OC12CC1N1CCC21 4.17736 1.938140 1.721950 2.5455 67.11 -0.2103 0.0733 0.2837 808.5168 0.143095 -363.780849 -363.774175 -363.773231 -363.811198 27.099 -1599.721244 -1610.642411 -1620.125954 -1485.015109 16453 gdb_16454 CC12C=CC3C1CC23 3.17372 2.861270 1.847980 0.1326 75.67 -0.2170 0.0091 0.2260 771.0793 0.155182 -310.616190 -310.609860 -310.608916 -310.646012 26.822 -1781.676264 -1793.703101 -1803.779641 -1660.518081 16454 gdb_16455 CC12C=CC3C1CN23 3.28373 2.932640 1.906900 1.6045 71.91 -0.2120 -0.0045 0.2075 742.4288 0.143490 -326.645912 -326.639657 -326.638713 -326.675720 26.102 -1651.722915 -1662.907635 -1672.391179 -1536.933321 16455 gdb_16456 CC12C=CC3C1OC23 3.29277 2.881260 1.859300 1.7410 67.97 -0.2310 -0.0058 0.2252 735.9232 0.130477 -346.528561 -346.522341 -346.521397 -346.558337 25.798 -1590.355045 -1600.673175 -1609.563723 -1482.282935 16456 gdb_16457 OC12C=CC3C1CC23 3.30095 2.906570 1.898620 1.3006 68.15 -0.2230 0.0039 0.2268 722.6217 0.131569 -346.542904 -346.536837 -346.535893 -346.572481 25.663 -1599.355406 -1609.769545 -1618.660093 -1491.158422 16457 gdb_16458 OC12C=CC3C1NC23 3.38146 2.936790 1.910110 2.0230 64.39 -0.2268 -0.0041 0.2228 701.5076 0.120515 -362.579706 -362.573974 -362.573030 -362.609023 24.482 -1473.844821 -1483.579996 -1491.877547 -1371.862058 16458 gdb_16459 OC12C=CC3C1OC23 3.32188 2.976730 1.896320 2.8188 60.58 -0.2278 -0.0115 0.2163 691.8880 0.106679 -382.449557 -382.443526 -382.442582 -382.479221 24.727 -1404.446091 -1413.105087 -1420.809643 -1309.418638 16459 gdb_16460 CC12CCC3C1CC23 3.05653 2.670500 1.765850 0.1524 78.43 -0.2763 0.0977 0.3740 823.6563 0.179529 -311.843498 -311.836832 -311.835888 -311.873733 27.904 -1923.971459 -1937.564559 -1948.827091 -1789.701476 16460 gdb_16461 CC12CCC3C1OC23 3.17062 2.682720 1.774450 2.0098 70.66 -0.2274 0.0800 0.3074 788.4781 0.155087 -347.755727 -347.749216 -347.748272 -347.785873 26.792 -1732.561134 -1744.473765 -1754.550305 -1611.350241 16461 gdb_16462 CC12CCN3C1CC23 3.10167 2.753370 1.798770 1.5931 74.76 -0.2267 0.0926 0.3193 798.2364 0.167768 -327.875043 -327.868488 -327.867544 -327.905189 27.209 -1795.162059 -1807.935633 -1818.605168 -1667.213602 16462 gdb_16463 CC12COC3C1CC23 3.14175 2.747280 1.814820 1.5913 70.85 -0.2346 0.0865 0.3211 777.7785 0.155566 -347.764461 -347.758075 -347.757130 -347.794476 26.404 -1738.041798 -1750.032867 -1760.108779 -1616.748701 16463 gdb_16464 CC12COC3C1NC23 3.21488 2.751010 1.820110 0.1866 67.34 -0.2361 0.0783 0.3145 758.6434 0.144143 -363.797689 -363.791408 -363.790464 -363.827648 25.675 -1610.288495 -1621.456273 -1630.939817 -1495.337632 16464 gdb_16465 CC12COC3C1OC23 3.24454 2.762220 1.819480 1.5287 63.32 -0.2375 0.0699 0.3074 744.1444 0.131010 -383.673432 -383.667188 -383.666244 -383.703385 25.283 -1544.587048 -1554.889491 -1563.780038 -1436.369984 16465 gdb_16466 CC12OCC3C1CC23 3.07338 2.872720 1.843970 1.2787 71.18 -0.2328 0.1019 0.3346 772.5920 0.155516 -347.767856 -347.761480 -347.760536 -347.797848 26.416 -1740.172191 -1752.169535 -1762.246075 -1618.864661 16466 gdb_16467 CC12OCC3C1OC23 3.16641 2.892900 1.848710 1.2016 63.67 -0.2359 0.0747 0.3106 738.7763 0.130905 -383.676860 -383.670626 -383.669682 -383.706780 25.334 -1546.738149 -1557.046867 -1565.937414 -1438.500377 16467 gdb_16468 OC12CCC3C1CC23 3.16821 2.717540 1.812720 1.4198 70.92 -0.2521 0.0770 0.3291 774.3957 0.156062 -347.770819 -347.764451 -347.763507 -347.800761 26.707 -1742.031500 -1754.033865 -1764.110404 -1620.692595 16468 gdb_16469 OC12CCC3C1OC23 3.26516 2.758140 1.822320 1.6132 63.09 -0.2385 0.0689 0.3073 738.5203 0.131978 -383.683936 -383.677921 -383.676977 -383.713653 25.118 -1551.178403 -1561.624545 -1570.515092 -1442.813246 16469 gdb_16470 OC12CCN3C1CC23 3.19169 2.819240 1.845750 2.0371 67.42 -0.2280 0.0689 0.2969 749.4163 0.144173 -363.801905 -363.795616 -363.794672 -363.831803 26.041 -1612.934073 -1624.096831 -1633.580375 -1497.944932 16470 gdb_16471 OC12COC3C1CC23 3.25258 2.793560 1.861200 1.4041 63.46 -0.2396 0.0623 0.3019 729.8096 0.132041 -383.688898 -383.682788 -383.681844 -383.718660 25.206 -1554.292102 -1564.678631 -1573.569179 -1445.955184 16471 gdb_16472 OC12COC3C1NC23 3.31845 2.822310 1.868510 1.4142 59.84 -0.2461 0.0634 0.3095 709.5081 0.120928 -399.724490 -399.718679 -399.717735 -399.754032 24.098 -1428.022231 -1437.707205 -1446.004757 -1325.924634 16472 gdb_16473 OC12COC3C1OC23 3.31830 2.847440 1.863830 0.2713 55.93 -0.2465 0.0520 0.2984 696.2013 0.107735 -419.598200 -419.592398 -419.591453 -419.627774 23.750 -1361.045058 -1369.847127 -1377.551055 -1265.705106 16473 gdb_16474 CC12C3C(CN13)C2=O 3.00607 2.731350 1.748350 2.1579 64.89 -0.2337 -0.0057 0.2281 764.6492 0.118925 -362.616110 -362.609410 -362.608466 -362.646783 25.608 -1496.688659 -1505.816405 -1514.113956 -1395.556798 16474 gdb_16475 CC12C3CC(C13)C2=O 3.01180 2.619300 1.714550 3.3713 68.43 -0.2320 0.0120 0.2441 789.7401 0.130753 -346.580327 -346.573498 -346.572554 -346.611089 26.454 -1622.838675 -1632.774653 -1641.665200 -1515.385289 16475 gdb_16476 CC12C3CC(N13)C2=O 3.06940 2.677380 1.729110 2.8721 65.12 -0.2446 -0.0109 0.2337 769.3428 0.119230 -362.628292 -362.621586 -362.620641 -362.658998 25.503 -1504.332973 -1513.456954 -1521.753878 -1403.221821 16476 gdb_16477 CC12C3CN(C13)C2=O 3.03369 2.735680 1.761400 4.2578 64.56 -0.2405 0.0024 0.2430 761.9008 0.119055 -362.616243 -362.609534 -362.608590 -362.646982 25.534 -1496.772117 -1505.894216 -1514.191767 -1395.681672 16477 gdb_16478 CC12C3OC(C13)C2=O 3.08031 2.664460 1.740930 3.5110 60.87 -0.2272 -0.0029 0.2243 751.8447 0.106210 -382.486885 -382.480232 -382.479288 -382.517589 25.189 -1427.869747 -1436.138433 -1443.842988 -1333.494903 16478 gdb_16479 OC12C3CC(C13)C2=O 2.99483 2.709180 1.740200 3.5662 61.15 -0.2317 0.0047 0.2364 745.8583 0.107008 -382.498247 -382.491751 -382.490807 -382.528617 25.318 -1434.999504 -1443.366709 -1451.071264 -1340.415072 16479 gdb_16480 OC12C3CN(C13)C2=N 3.04781 2.823660 1.788680 1.8630 62.56 -0.2415 0.0156 0.2570 731.0969 0.107895 -378.638018 -378.631679 -378.630735 -378.668190 25.048 -1361.831954 -1370.297051 -1378.001606 -1266.763086 16480 gdb_16481 OC12C3CN(C13)C2=O 3.02339 2.833760 1.790830 4.3091 57.50 -0.2401 -0.0056 0.2345 717.0515 0.095428 -398.534367 -398.528049 -398.527105 -398.564638 24.284 -1309.060958 -1316.650679 -1323.762238 -1220.791777 16481 gdb_16482 OC12C3NC(C13)C2=O 3.03621 2.746620 1.761630 3.9784 57.47 -0.2209 0.0006 0.2215 723.9204 0.095474 -398.525247 -398.518878 -398.517933 -398.555511 24.681 -1303.338076 -1310.895794 -1318.006726 -1215.064502 16482 gdb_16483 OC12C3OC(C13)C2=O 3.06774 2.759210 1.768700 3.2262 53.61 -0.2249 -0.0099 0.2150 707.6768 0.082515 -418.403787 -418.397487 -418.396543 -418.434046 24.030 -1239.391771 -1246.104235 -1252.622798 -1157.852624 16483 gdb_16484 CC12C3C(CN13)C2O 3.03020 2.546740 1.704010 1.1652 67.28 -0.2309 0.0646 0.2956 800.4174 0.142474 -363.792148 -363.785086 -363.784142 -363.822886 27.898 -1606.811468 -1617.489161 -1626.972705 -1492.349434 16484 gdb_16485 CC12C3CC(C13)C2O 2.82795 2.553600 1.764470 1.3060 71.28 -0.2405 0.0800 0.3205 816.0761 0.154254 -347.757943 -347.750719 -347.749774 -347.788803 28.755 -1733.951694 -1745.416911 -1755.492823 -1613.188842 16485 gdb_16486 CC12C3CC(C1O)N23 2.86415 2.608400 1.773140 1.5536 67.48 -0.2421 0.0653 0.3074 796.7818 0.142748 -363.808458 -363.801303 -363.800359 -363.839344 27.878 -1617.046140 -1627.665475 -1637.149018 -1502.676977 16486 gdb_16487 CC12C3OC(C13)C2O 2.97866 2.570610 1.809020 2.1690 63.13 -0.2338 0.0756 0.3094 772.3090 0.130517 -383.675391 -383.668619 -383.667674 -383.705947 26.831 -1545.816338 -1555.787456 -1564.677376 -1437.977662 16487 gdb_16488 CC1C2CC3C2C13C 2.70844 2.520140 1.711760 0.2886 78.22 -0.2377 0.0977 0.3353 867.6539 0.177605 -311.828648 -311.821148 -311.820204 -311.859755 30.070 -1914.652951 -1927.722708 -1938.985240 -1780.930155 16488 gdb_16489 CC1C2CC3C2C13O 2.73034 2.584420 1.740860 1.1156 70.62 -0.2367 0.0770 0.3137 821.2645 0.153967 -347.750439 -347.743235 -347.742291 -347.781262 28.947 -1729.242867 -1740.720634 -1750.797173 -1608.456797 16489 gdb_16490 CC1C2CC3N2C13C 2.75282 2.572830 1.723120 1.7324 74.25 -0.2358 0.0870 0.3228 847.3648 0.166201 -327.881289 -327.873874 -327.872930 -327.912404 29.140 -1799.081481 -1811.315396 -1821.984932 -1671.741079 16490 gdb_16491 CC1C2CN3C2C13C 2.73315 2.606250 1.747620 1.6707 74.49 -0.2308 0.0916 0.3225 841.3267 0.165829 -327.868773 -327.861336 -327.860392 -327.899926 29.261 -1791.227578 -1803.447688 -1814.117224 -1663.911022 16491 gdb_16492 CC1C2OC3C2C13C 2.83031 2.558030 1.755980 1.8037 70.57 -0.2240 0.0850 0.3090 823.3964 0.153257 -347.743930 -347.736608 -347.735664 -347.774975 28.724 -1725.158410 -1736.562132 -1746.638671 -1604.511648 16492 gdb_16493 CC1C2OC3C2C13O 2.86036 2.618440 1.784680 0.7939 62.96 -0.2192 0.0693 0.2884 777.3790 0.129645 -383.664650 -383.657654 -383.656710 -383.695365 27.556 -1539.076264 -1548.906820 -1557.797368 -1431.337361 16493 gdb_16494 CC1N2CC3C2C13C 2.85445 2.520020 1.742430 1.7620 74.49 -0.2169 0.0925 0.3094 841.0501 0.165926 -327.857177 -327.849787 -327.848842 -327.888237 29.263 -1783.950984 -1796.200587 -1806.869495 -1656.576069 16494 gdb_16495 CC1N2CC3C2C13O 2.88101 2.577700 1.770070 2.1950 67.10 -0.2165 0.0700 0.2865 795.2825 0.142323 -363.778186 -363.771124 -363.770180 -363.808930 28.072 -1598.050187 -1608.727881 -1618.211424 -1483.591918 16495 gdb_16496 OC1C2CC3C2C13O 2.85199 2.621700 1.795780 1.2180 63.66 -0.2412 0.0752 0.3165 769.5198 0.130675 -383.679544 -383.672663 -383.671719 -383.710042 27.576 -1548.422383 -1558.325103 -1567.215650 -1440.547311 16496 gdb_16497 OC1C2OC3C2C13O 3.02628 2.623990 1.839040 1.1718 55.48 -0.2254 0.0683 0.2937 725.9597 0.106860 -419.595051 -419.588613 -419.587668 -419.625259 25.658 -1359.069032 -1367.472005 -1375.175933 -1264.126921 16497 gdb_16498 CC12CC1C1CC2C1 3.50612 2.233330 1.891730 0.1784 77.71 -0.2410 0.0968 0.3378 817.6008 0.179828 -311.835904 -311.829332 -311.828388 -311.865989 28.042 -1919.206156 -1932.858242 -1944.120773 -1784.842046 16498 gdb_16499 CC12CC1C1CC2O1 3.61103 2.282850 1.921400 1.5781 70.02 -0.2400 0.0919 0.3319 779.7881 0.155605 -347.754709 -347.748272 -347.747328 -347.784771 26.801 -1731.922330 -1743.881396 -1753.957936 -1610.658726 16499 gdb_16500 CC12CN1C1CC2C1 3.58718 2.315300 1.954020 1.4400 74.27 -0.2257 0.0988 0.3245 787.1226 0.168083 -327.875645 -327.869207 -327.868263 -327.905640 27.250 -1795.539820 -1808.386812 -1819.056347 -1667.496608 16500 gdb_16501 CC12NC1C1CC2O1 3.73879 2.279020 1.942830 1.5191 66.67 -0.2289 0.0790 0.3079 759.7200 0.143927 -363.796975 -363.790640 -363.789696 -363.826988 26.103 -1609.840454 -1620.974346 -1630.457890 -1494.923476 16501 gdb_16502 CC12OC1C1CC2C1 3.70926 2.235670 1.931000 1.8497 70.15 -0.2456 0.0926 0.3382 780.2289 0.155465 -347.765802 -347.759395 -347.758451 -347.795849 26.662 -1738.883287 -1750.861179 -1760.937719 -1617.610270 16502 gdb_16503 CC12OC1C1CC2O1 3.83342 2.267620 1.954380 0.2803 62.62 -0.2364 0.0729 0.3093 744.8226 0.131093 -383.680976 -383.674694 -383.673750 -383.711007 25.473 -1549.320976 -1559.599573 -1568.490121 -1441.152857 16503 gdb_16504 OC12CC1C1CC2C1 3.58543 2.280180 1.934960 1.1941 70.50 -0.2426 0.0840 0.3266 769.9832 0.156123 -347.758812 -347.752525 -347.751581 -347.788621 26.934 -1734.496999 -1746.550192 -1756.626732 -1613.074635 16504 gdb_16505 OC12CC1C1CC2O1 3.72816 2.301480 1.953290 2.7659 62.83 -0.2401 0.0758 0.3159 735.8182 0.131755 -383.674890 -383.668729 -383.667785 -383.704678 25.726 -1545.501956 -1555.856482 -1564.747030 -1437.181353 16505 gdb_16506 CC12C=CC3CC1C23 3.72757 2.386750 1.830490 0.3732 75.59 -0.2166 0.0207 0.2373 787.0143 0.155489 -310.644202 -310.637765 -310.636821 -310.674154 26.963 -1799.254046 -1811.213740 -1821.290279 -1678.177439 16506 gdb_16507 CC12C=CC3CC1N23 3.81572 2.463650 1.868230 1.5903 71.62 -0.2108 0.0058 0.2166 761.5508 0.143938 -326.690923 -326.684585 -326.683641 -326.720835 26.094 -1679.967722 -1691.100359 -1700.583903 -1565.243389 16507 gdb_16508 CC12C=CC3OC1C23 3.89046 2.427070 1.873780 1.6113 68.28 -0.2208 0.0019 0.2227 745.7651 0.131073 -346.559053 -346.552791 -346.551846 -346.588924 25.720 -1609.489049 -1619.780824 -1628.670744 -1501.476552 16508 gdb_16509 OC12C=CC3CC1C23 3.77255 2.449160 1.864890 1.3674 67.93 -0.2202 0.0164 0.2367 738.8739 0.131812 -346.565361 -346.559245 -346.558301 -346.594988 25.827 -1613.447376 -1623.830767 -1632.721315 -1505.281767 16509 gdb_16510 OC12C=CC3OC1C23 3.93710 2.490470 1.907700 0.7126 60.68 -0.2193 -0.0031 0.2162 698.0848 0.107408 -382.479079 -382.473152 -382.472208 -382.508600 24.566 -1422.971411 -1431.695669 -1439.400224 -1327.854225 16510 gdb_16511 CC12CC=C3CC1C23 3.72419 2.384550 1.757940 1.0450 78.29 -0.2054 -0.0274 0.1780 797.3248 0.154270 -310.571360 -310.564726 -310.563781 -310.601455 27.501 -1753.545035 -1765.381110 -1775.457022 -1632.558162 16511 gdb_16512 CC12CC=C3CN1C23 3.74501 2.472510 1.810390 0.9254 75.14 -0.2069 -0.0343 0.1726 768.9289 0.142395 -326.607693 -326.601068 -326.600124 -326.637834 26.908 -1627.740148 -1638.692690 -1648.176234 -1513.159515 16512 gdb_16513 CC12CN=C3OC1C23 3.86436 2.464800 1.790570 3.9289 65.45 -0.2171 -0.0546 0.1625 740.5290 0.117209 -362.524239 -362.517672 -362.516728 -362.554409 26.084 -1439.038779 -1448.249984 -1456.547535 -1337.591282 16513 gdb_16514 NC12CN=C3NC1C23 3.88025 2.481200 1.808480 3.4679 66.35 -0.2235 -0.0491 0.1744 729.1758 0.119446 -358.690752 -358.684396 -358.683452 -358.720637 25.991 -1382.652076 -1391.995057 -1400.292609 -1280.665548 16514 gdb_16515 OC12CC=C3CC1C23 3.76932 2.450900 1.788120 1.7037 71.07 -0.2118 -0.0289 0.1828 749.4526 0.130683 -346.495836 -346.489529 -346.488584 -346.525622 26.301 -1569.819813 -1580.083350 -1588.973270 -1461.753978 16515 gdb_16516 OC12CN=C3NC1C23 3.91291 2.501020 1.813590 2.6785 62.74 -0.2303 -0.0515 0.1789 709.4684 0.106757 -378.569857 -378.563699 -378.562755 -378.599569 25.151 -1319.060314 -1327.638989 -1335.343545 -1223.702791 16516 gdb_16517 OC12CN=C3OC1C23 3.93369 2.523880 1.813230 3.0297 58.43 -0.2244 -0.0542 0.1702 694.2352 0.093778 -398.448017 -398.441833 -398.440889 -398.477799 24.793 -1254.875555 -1262.549363 -1269.660923 -1166.299523 16517 gdb_16518 CC12CCC3CC1C23 3.42475 2.288890 1.770060 0.1917 77.54 -0.2456 0.0956 0.3412 836.5689 0.179571 -311.860085 -311.853274 -311.852330 -311.890451 28.299 -1934.379951 -1947.882062 -1959.144594 -1800.192172 16518 gdb_16519 CC12CCC3OC1C23 3.59912 2.323560 1.815030 1.7217 70.09 -0.2193 0.0911 0.3105 793.5317 0.155327 -347.777342 -347.770741 -347.769797 -347.807598 26.913 -1746.124741 -1757.980896 -1768.057436 -1624.982874 16519 gdb_16520 CC12COC3CC1C23 3.57131 2.355430 1.812180 1.6657 70.33 -0.2349 0.0956 0.3305 791.2946 0.155577 -347.779850 -347.773273 -347.772329 -347.810088 26.756 -1747.698534 -1759.569749 -1769.646289 -1626.545371 16520 gdb_16521 CC12COC3CN1C23 3.65273 2.413160 1.856230 0.6312 66.65 -0.2307 0.0814 0.3120 764.6077 0.143791 -363.817253 -363.810805 -363.809860 -363.847382 25.985 -1622.565082 -1633.628065 -1643.110981 -1507.720894 16521 gdb_16522 CC12OCC3CC1C23 3.58163 2.405620 1.856840 1.4632 70.57 -0.2214 0.0973 0.3187 783.3814 0.155377 -347.780695 -347.774127 -347.773182 -347.810903 26.811 -1748.228779 -1760.105642 -1770.181554 -1627.056791 16522 gdb_16523 CC12OCC3OC1C23 3.75723 2.443060 1.893500 2.0771 63.31 -0.2138 0.0777 0.2915 743.0299 0.131021 -383.692946 -383.686612 -383.685667 -383.723007 25.398 -1556.832259 -1567.078226 -1575.968146 -1448.682965 16523 gdb_16524 OC12CCC3CC1C23 3.46426 2.344060 1.798960 1.1689 70.01 -0.2435 0.0774 0.3210 788.7911 0.155948 -347.781701 -347.775188 -347.774244 -347.811789 27.173 -1748.860053 -1760.771429 -1770.847968 -1627.612764 16524 gdb_16525 OC12CCC3OC1C23 3.63767 2.381220 1.845620 0.7694 62.55 -0.2175 0.0687 0.2863 745.8248 0.131668 -383.697878 -383.691577 -383.690633 -383.727858 25.780 -1559.927133 -1570.193808 -1579.084355 -1451.727011 16525 gdb_16526 OC12CCN3CC1C23 3.63574 2.383420 1.845250 2.0846 66.41 -0.2179 0.0707 0.2886 758.7435 0.144414 -363.811931 -363.805620 -363.804676 -363.841842 26.174 -1619.225479 -1630.374431 -1639.857975 -1504.244495 16526 gdb_16527 OC12COC3CC1C23 3.61305 2.414890 1.842830 1.9544 62.91 -0.2383 0.0626 0.3009 743.7568 0.131892 -383.699510 -383.693239 -383.692295 -383.729447 25.640 -1560.951228 -1571.236728 -1580.127275 -1452.724123 16527 gdb_16528 CC1C(C)C2CCC12 2.68210 2.104350 1.608920 0.1736 80.56 -0.2577 0.0751 0.3327 942.0269 0.201246 -313.048603 -313.040445 -313.039501 -313.080983 32.053 -2052.334073 -2066.768035 -2079.216559 -1906.039135 16528 gdb_16529 CC1C(C)C2OCC12 2.70699 2.237710 1.675790 1.7303 73.68 -0.2380 0.0723 0.3102 887.6602 0.177433 -348.973994 -348.966071 -348.965127 -349.006259 30.317 -1869.183021 -1881.986715 -1893.249246 -1735.930857 16529 gdb_16530 CC1C(O)C2CCC12 2.76453 2.141470 1.655710 1.5072 73.20 -0.2501 0.0576 0.3077 888.3595 0.177854 -348.976177 -348.968286 -348.967341 -349.008176 30.792 -1870.552873 -1883.376647 -1894.638551 -1737.133792 16530 gdb_16531 CC1C(O)C2COC12 2.85879 2.259560 1.743110 1.2203 66.57 -0.2466 0.0582 0.3048 832.9269 0.154124 -384.900923 -384.893318 -384.892374 -384.933063 28.905 -1686.997078 -1698.222587 -1708.299126 -1566.781414 16531 gdb_16532 CC1C(O)C2OCC12 2.81101 2.306980 1.751960 2.4567 66.33 -0.2452 0.0562 0.3015 828.9734 0.154665 -384.903330 -384.895972 -384.895028 -384.934976 28.349 -1688.507492 -1699.887996 -1709.964535 -1567.981839 16532 gdb_16533 CC1C2OCC2N1C 2.92870 2.180190 1.495500 1.9815 72.06 -0.2114 0.0756 0.2871 909.4676 0.165106 -365.012707 -365.004824 -365.003880 -365.044670 29.701 -1744.871606 -1756.811219 -1767.480755 -1617.807308 16533 gdb_16534 OC1C(O)C2CCC12 2.86954 2.245140 1.756160 1.8807 66.32 -0.2470 0.0491 0.2962 825.3321 0.154934 -384.905694 -384.898302 -384.897358 -384.937516 28.871 -1689.990924 -1701.350091 -1711.426631 -1569.575712 16534 gdb_16535 OC1C(O)C2OCC12 3.02272 2.303630 1.821260 2.5447 59.59 -0.2430 0.0423 0.2853 776.5158 0.130979 -420.824561 -420.817457 -420.816513 -420.855945 27.144 -1502.746003 -1512.508161 -1521.398708 -1395.170880 16535 gdb_16536 CC1C2CCC2C1=O 2.82911 2.208330 1.544230 2.8036 71.40 -0.2325 -0.0170 0.2155 883.8442 0.153832 -347.801290 -347.793685 -347.792740 -347.833491 28.595 -1761.152327 -1772.378463 -1782.454375 -1641.230964 16536 gdb_16537 CC1C2CCN2C1=O 2.97111 2.285570 1.606880 3.5521 67.85 -0.2369 0.0003 0.2372 845.3815 0.143152 -363.856193 -363.848921 -363.847977 -363.887706 27.275 -1647.000282 -1657.546198 -1667.029742 -1533.024567 16537 gdb_16538 CC1C2COC2C1=O 2.90485 2.277650 1.587440 3.7131 64.50 -0.2314 -0.0329 0.1985 836.6250 0.130125 -383.715951 -383.708647 -383.707703 -383.747777 26.839 -1571.268103 -1580.905387 -1589.795934 -1464.226363 16538 gdb_16539 CC1C2OCC2C1=O 2.89594 2.318120 1.596100 2.0372 64.47 -0.2438 -0.0280 0.2158 831.3588 0.130011 -383.723029 -383.715732 -383.714787 -383.754768 26.852 -1575.709612 -1585.351288 -1594.241208 -1468.613278 16539 gdb_16540 CC1N2CCC2C1=O 2.87383 2.301150 1.575460 1.7501 67.88 -0.2276 -0.0260 0.2016 853.7120 0.142153 -363.833885 -363.826386 -363.825442 -363.866070 27.739 -1633.001811 -1643.405283 -1652.888826 -1519.447783 16540 gdb_16541 CN1C2CCC2C1=O 3.13520 2.183600 1.524670 3.6630 69.29 -0.2355 0.0331 0.2686 865.6111 0.143245 -363.871835 -363.864397 -363.863452 -363.903674 27.357 -1656.815778 -1667.257528 -1676.740444 -1543.044631 16541 gdb_16542 CN1C2COC2C1=N 3.16305 2.252940 1.551510 4.3079 67.24 -0.2255 0.0204 0.2460 838.7366 0.131012 -379.878023 -379.870630 -379.869686 -379.909992 26.776 -1512.094632 -1521.675440 -1530.565987 -1404.782435 16542 gdb_16543 CN1C2COC2C1=O 3.27069 2.205330 1.539620 4.4593 62.38 -0.2389 0.0107 0.2496 826.3536 0.119312 -399.784817 -399.777672 -399.776727 -399.816397 25.682 -1465.877967 -1474.725844 -1483.022768 -1365.059233 16543 gdb_16544 OC1C2CCC2C1=O 2.95338 2.266870 1.619450 1.9811 64.14 -0.2414 -0.0317 0.2097 822.0333 0.130280 -383.724265 -383.716895 -383.715951 -383.756131 27.321 -1576.485213 -1586.081081 -1594.971628 -1469.468573 16544 gdb_16545 OC1C2CCN2C1=O 3.07449 2.368640 1.687260 2.2596 60.63 -0.2428 -0.0159 0.2268 783.8533 0.119585 -399.777434 -399.770392 -399.769448 -399.808805 25.980 -1461.245068 -1470.157578 -1478.455130 -1360.295185 16545 gdb_16546 OC1C2COC2C1=O 2.99570 2.357090 1.655240 2.5382 57.35 -0.2379 -0.0466 0.1912 778.4909 0.106391 -419.637499 -419.630345 -419.629401 -419.669262 25.666 -1385.705534 -1393.659211 -1401.363766 -1291.739199 16546 gdb_16547 OC1C2OCC2C1=O 2.89080 2.440300 1.644770 3.0998 57.12 -0.2387 -0.0409 0.1978 778.7631 0.107007 -419.644029 -419.637259 -419.636315 -419.675237 25.154 -1389.803168 -1397.997808 -1405.702364 -1295.488565 16547 gdb_16548 C1C2CC=CC1C=C2 3.09294 2.678680 2.130120 0.1830 75.37 -0.2227 0.0113 0.2340 743.9150 0.157848 -310.684964 -310.679046 -310.678102 -310.714439 25.426 -1824.832568 -1837.117939 -1847.194478 -1703.456639 16548 gdb_16549 C1C2OC=NC1C=C2 3.28574 2.879530 2.330400 1.9688 63.45 -0.2428 -0.0063 0.2365 664.5889 0.123014 -362.671676 -362.666257 -362.665313 -362.700813 22.594 -1531.556824 -1541.488409 -1549.785960 -1429.461109 16549 gdb_16550 C1C=CC2OC1C=C2 3.26467 2.759160 2.192550 1.5789 68.01 -0.2318 0.0007 0.2324 701.5855 0.133406 -346.604420 -346.598683 -346.597738 -346.633807 24.136 -1637.957250 -1648.578467 -1657.468387 -1529.641039 16550 gdb_16551 C1C2CCCC1C=C2 2.84702 2.566540 2.090460 0.1786 77.56 -0.2311 0.0223 0.2534 789.5323 0.181982 -311.894825 -311.888616 -311.887671 -311.924571 26.792 -1956.179614 -1970.059485 -1981.321389 -1821.602779 16551 gdb_16552 C1C2CCOC1C=C2 2.96062 2.671530 2.189920 1.4422 70.49 -0.2396 0.0066 0.2462 739.0662 0.158052 -347.811699 -347.805762 -347.804818 -347.841255 25.261 -1767.684068 -1779.956889 -1790.033428 -1646.102944 16552 gdb_16553 C1C2COCC1C=C2 3.01207 2.630650 2.195490 1.1388 70.84 -0.2303 0.0184 0.2487 738.7575 0.157755 -347.810327 -347.804331 -347.803387 -347.839962 25.238 -1766.823126 -1779.058924 -1789.135463 -1645.291575 16553 gdb_16554 C1C2OCOC1C=C2 3.08704 2.785410 2.307940 1.7720 63.10 -0.2547 -0.0101 0.2446 688.5307 0.134184 -383.733368 -383.727718 -383.726774 -383.762723 23.678 -1582.197428 -1592.872611 -1601.763158 -1473.605113 16554 gdb_16555 C1CC2OC(C1)C=C2 2.99193 2.645420 2.155950 1.5570 70.40 -0.2339 0.0128 0.2467 745.4598 0.157693 -347.818347 -347.812335 -347.811391 -347.847985 25.465 -1771.855748 -1784.081506 -1794.158045 -1650.326080 16555 gdb_16556 C1CC2OC(O1)C=C2 3.11046 2.771120 2.264760 2.2448 62.98 -0.2521 -0.0007 0.2514 694.8175 0.133897 -383.740073 -383.734366 -383.733422 -383.769500 23.805 -1586.404875 -1597.044290 -1605.934838 -1477.857741 16556 gdb_16557 C1OCC2OC1C=C2 3.16499 2.711120 2.261760 0.8092 63.70 -0.2302 0.0080 0.2381 696.0533 0.133404 -383.731289 -383.725491 -383.724547 -383.760805 23.933 -1580.892836 -1591.475148 -1600.365696 -1472.401550 16557 gdb_16558 C1CC2CC1CC=C2 2.96266 2.486990 1.990580 0.2318 78.04 -0.2320 0.0297 0.2617 802.2580 0.181859 -311.901271 -311.894915 -311.893970 -311.931364 26.818 -1960.224537 -1974.012165 -1985.274069 -1825.865447 16558 gdb_16559 C1CC2CC1OC=N2 3.13979 2.675050 2.150680 2.1721 66.45 -0.2436 0.0259 0.2695 721.9737 0.146774 -363.892222 -363.886319 -363.885375 -363.922011 24.169 -1669.608804 -1681.013780 -1690.497323 -1554.551264 16559 gdb_16560 C1CC2OC1CC=C2 3.14174 2.551200 2.046800 1.4144 70.81 -0.2375 0.0210 0.2586 758.6356 0.157803 -347.825305 -347.819185 -347.818241 -347.855227 25.382 -1776.221955 -1788.379942 -1798.456482 -1654.870500 16560 gdb_16561 C1OC2CC1C=CC2 3.08677 2.592330 2.071450 1.3882 71.33 -0.2349 0.0220 0.2569 752.9605 0.157805 -347.823999 -347.817927 -347.816983 -347.853816 25.280 -1775.402429 -1787.590536 -1797.667075 -1653.985085 16561 gdb_16562 C1OC2CC1CC=C2 3.10466 2.557090 2.059340 1.7109 70.76 -0.2338 0.0144 0.2482 754.8982 0.157819 -347.820916 -347.814810 -347.813866 -347.850827 25.289 -1773.467818 -1785.634590 -1795.711130 -1652.109460 16562 gdb_16563 C1OC2CC1N=CO2 3.29775 2.784660 2.236860 1.7789 59.31 -0.2550 0.0146 0.2696 674.3181 0.122918 -399.818815 -399.813240 -399.812296 -399.848310 22.476 -1487.212018 -1497.045084 -1505.342635 -1385.084928 16563 gdb_16564 C1OC2CC=CC1O2 3.27124 2.671480 2.128060 1.2822 64.07 -0.2434 0.0115 0.2550 710.3673 0.133706 -383.750621 -383.744773 -383.743829 -383.780314 23.790 -1593.023840 -1603.574777 -1612.465324 -1484.643623 16564 gdb_16565 C1OC2OC1CC=C2 3.29521 2.629660 2.122460 1.8724 63.39 -0.2424 0.0072 0.2495 711.4020 0.133796 -383.748094 -383.742241 -383.741296 -383.777828 23.764 -1591.438125 -1601.985924 -1610.875844 -1483.083636 16565 gdb_16566 C1CC2CC1CCC2 2.71685 2.406810 1.969720 0.0177 79.56 -0.2861 0.0753 0.3614 846.0212 0.205785 -313.109072 -313.102462 -313.101518 -313.139291 28.268 -2090.278915 -2105.684261 -2118.132784 -1942.627929 16566 gdb_16567 C1CC2CC1CCO2 2.82479 2.504570 2.056020 1.3805 72.71 -0.2374 0.0760 0.3134 794.3513 0.181744 -349.028503 -349.022164 -349.021220 -349.058508 26.802 -1903.387909 -1917.185577 -1928.448109 -1768.717575 16567 gdb_16568 C1CC2CC1COC2 2.85942 2.477310 2.075520 1.2754 72.97 -0.2452 0.0783 0.3235 792.5343 0.181782 -349.027797 -349.021416 -349.020471 -349.057928 26.626 -1902.944888 -1916.716200 -1927.978104 -1768.353620 16568 gdb_16569 C1CC2CC1OCO2 2.93934 2.617600 2.157210 1.8867 65.54 -0.2533 0.0768 0.3301 742.4600 0.157919 -384.953126 -384.947112 -384.946168 -384.982857 25.198 -1719.754930 -1731.978806 -1742.055345 -1598.027597 16569 gdb_16570 C1CC2CCCC1O2 2.85977 2.469220 2.022870 1.4025 72.43 -0.2378 0.0766 0.3144 802.0773 0.181859 -349.036021 -349.029627 -349.028683 -349.066143 26.819 -1908.105522 -1921.868677 -1933.131208 -1773.508606 16570 gdb_16571 C1CC2COCC1O2 3.00823 2.541660 2.129060 0.7044 65.89 -0.2319 0.0826 0.3145 749.9238 0.157844 -384.952365 -384.946194 -384.945250 -384.982406 25.184 -1719.277396 -1731.402753 -1741.479292 -1597.744591 16571 gdb_16572 C1CC2OC1CCO2 2.97685 2.582990 2.116230 2.1224 65.23 -0.2498 0.0770 0.3268 750.2047 0.158073 -384.960439 -384.954366 -384.953422 -384.990312 25.156 -1724.343904 -1736.530756 -1746.607296 -1602.705677 16572 gdb_16573 C1OC2CC1CCC2 2.83066 2.497450 2.046020 1.5324 72.75 -0.2377 0.0781 0.3158 796.8186 0.181827 -349.032105 -349.025736 -349.024792 -349.062171 26.715 -1905.648197 -1919.427039 -1930.689571 -1771.016141 16573 gdb_16574 C1OC2CC1CCO2 2.95566 2.610040 2.142050 2.3341 65.63 -0.2492 0.0793 0.3284 744.7924 0.158120 -384.958391 -384.952355 -384.951410 -384.988188 25.045 -1723.058765 -1735.268835 -1745.344747 -1601.372848 16574 gdb_16575 C1OC2CC1COC2 2.99331 2.551260 2.135890 2.1163 66.18 -0.2392 0.0793 0.3186 747.2584 0.157700 -384.947629 -384.941489 -384.940545 -384.977567 25.116 -1716.305513 -1728.450323 -1738.526862 -1594.708074 16575 gdb_16576 C1OC2CC1OCC2 2.94349 2.595390 2.135040 0.8002 65.90 -0.2411 0.0825 0.3236 746.5108 0.157775 -384.949998 -384.943905 -384.942961 -384.979846 25.252 -1717.792082 -1729.966384 -1740.042924 -1596.138167 16576 gdb_16577 C1OC2CCCC1O2 2.98235 2.572050 2.104300 1.5630 65.59 -0.2473 0.0825 0.3298 752.9939 0.157837 -384.962193 -384.956039 -384.955094 -384.992161 25.217 -1725.444555 -1737.580579 -1747.656491 -1603.865941 16577 gdb_16578 C1OC2COCC1O2 3.15363 2.625720 2.195340 1.1868 59.02 -0.2433 0.0858 0.3291 704.6653 0.133704 -420.875167 -420.869250 -420.868306 -420.904998 23.605 -1534.501723 -1545.008734 -1553.899282 -1425.952079 16578 gdb_16579 CC1C2C(C)C(=O)N12 2.57128 2.163900 1.778830 3.8431 67.89 -0.2407 -0.0082 0.2325 853.7694 0.141486 -363.848505 -363.840615 -363.839671 -363.880504 29.213 -1642.175993 -1652.334108 -1661.817652 -1528.505247 16579 gdb_16580 CC1C2C(N2C)C1=O 3.19334 1.892120 1.523660 2.3746 69.14 -0.2261 -0.0202 0.2059 898.1506 0.140960 -363.831179 -363.823219 -363.822275 -363.863380 29.283 -1631.303772 -1641.417962 -1650.901505 -1517.759783 16580 gdb_16581 CC1C2C(O)C(=N)N12 2.59807 2.206870 1.820550 3.1314 65.48 -0.2424 -0.0019 0.2405 820.5905 0.130374 -379.870924 -379.863282 -379.862338 -379.902583 28.710 -1507.639946 -1517.064503 -1525.955051 -1400.133221 16581 gdb_16582 CC1C2C(O)C(=O)N12 2.60817 2.269230 1.851280 2.7227 60.95 -0.2399 -0.0173 0.2227 796.9507 0.117911 -399.771663 -399.764063 -399.763119 -399.803336 27.963 -1457.623713 -1466.186074 -1474.483625 -1356.863338 16582 gdb_16583 CC1C2C(O)C2C1=O 2.63630 2.178160 1.732010 2.8495 65.11 -0.2364 -0.0102 0.2262 834.6424 0.129545 -383.726520 -383.718864 -383.717920 -383.758244 28.745 -1577.900246 -1587.316646 -1596.207193 -1470.794500 16583 gdb_16584 CC1C2C1C(=O)C2C 3.13227 1.808160 1.481080 3.2223 72.54 -0.2340 -0.0076 0.2263 937.3896 0.153059 -347.802642 -347.794621 -347.793677 -347.834810 30.088 -1762.000719 -1772.965811 -1783.042351 -1642.058649 16584 gdb_16585 CC1C2C1C(=O)C2O 3.31638 1.802680 1.499470 2.7988 65.34 -0.2407 -0.0171 0.2236 888.8580 0.129496 -383.723152 -383.715394 -383.714450 -383.755209 28.818 -1575.786796 -1585.139190 -1594.029737 -1468.890010 16585 gdb_16586 CC1C2C1C(=O)N2C 2.79481 2.057490 1.742840 3.6797 69.06 -0.2314 0.0169 0.2483 857.1228 0.141837 -363.857628 -363.849725 -363.848781 -363.889696 29.027 -1647.900757 -1658.050715 -1667.534259 -1534.273310 16586 gdb_16587 CC1C2N1C(C)C2=O 3.11377 1.893960 1.534470 2.3557 69.22 -0.2385 -0.0230 0.2155 901.7822 0.141193 -363.840400 -363.832521 -363.831577 -363.872388 29.323 -1637.090032 -1647.255051 -1656.738594 -1523.412384 16587 gdb_16588 CN1C2C(O)C2C1=O 2.85951 2.185480 1.819590 3.1045 61.82 -0.2356 0.0112 0.2467 796.0467 0.118404 -399.781694 -399.774145 -399.773201 -399.813396 27.626 -1463.918256 -1472.512619 -1480.810171 -1363.176079 16588 gdb_16589 CN1C2C1C(=O)C2O 3.35397 1.895990 1.546580 1.7107 61.99 -0.2342 -0.0294 0.2048 849.2583 0.117394 -399.750745 -399.743030 -399.742086 -399.782868 28.029 -1444.497480 -1452.987677 -1461.285228 -1344.019484 16589 gdb_16590 OC1C2C1C(=O)C2O 3.33834 1.880180 1.542960 2.8352 58.15 -0.2401 -0.0171 0.2230 831.9012 0.105952 -419.647709 -419.640269 -419.639325 -419.679536 27.477 -1392.112401 -1399.886610 -1407.591166 -1298.186227 16590 gdb_16591 CC1C2C(C1O)N2C 3.38078 1.720590 1.427190 1.0740 71.33 -0.2261 0.0621 0.2882 954.5334 0.164620 -365.006922 -364.998588 -364.997644 -365.039184 31.591 -1741.241466 -1752.898073 -1763.567609 -1614.364794 16591 gdb_16592 CC1C2C(O)C(C)N12 2.43508 2.118110 1.915990 1.8527 71.09 -0.2235 0.0594 0.2829 867.2146 0.165200 -365.010752 -365.002479 -365.001535 -365.042750 31.609 -1743.644826 -1755.339711 -1766.009246 -1616.602491 16592 gdb_16593 CC1C2C(O)C2C1C 2.42364 2.075860 1.858550 1.4156 74.28 -0.2435 0.0728 0.3163 894.0166 0.176915 -348.973440 -348.965146 -348.964202 -349.005340 32.314 -1868.835381 -1881.406269 -1892.668800 -1735.354177 16593 gdb_16594 CC1C2C(O)C2C1O 2.52045 2.167750 1.984220 2.6774 66.73 -0.2354 0.0583 0.2936 827.6985 0.153924 -384.904884 -384.897134 -384.896190 -384.936291 30.444 -1689.482641 -1700.617161 -1710.693700 -1568.807013 16594 gdb_16595 CC1C2C1C(C)C2C 3.17778 1.639270 1.363860 0.0848 82.02 -0.2437 0.0893 0.3329 1046.8520 0.200054 -313.049373 -313.040691 -313.039747 -313.081848 33.685 -2052.817255 -2066.922402 -2079.370926 -1906.581930 16595 gdb_16596 CC1C2C1C(O)C2C 3.30585 1.650970 1.390970 1.5874 74.75 -0.2421 0.0708 0.3129 994.3520 0.176654 -348.974811 -348.966409 -348.965465 -349.007081 32.397 -1869.695696 -1882.198813 -1893.461344 -1736.446670 16596 gdb_16597 CC1C2C1C(O)C2O 3.53907 1.665240 1.430320 1.4262 67.52 -0.2437 0.0611 0.3048 937.0883 0.153616 -384.902121 -384.894190 -384.893246 -384.933952 30.621 -1687.748834 -1698.769774 -1708.846314 -1567.339269 16597 gdb_16598 CN1C2C1C(O)C2O 3.62192 1.734520 1.467750 1.9135 64.15 -0.2269 0.0530 0.2799 898.3881 0.141629 -400.933187 -400.925353 -400.924408 -400.964967 29.786 -1558.638857 -1568.831486 -1578.314402 -1444.574664 16598 gdb_16599 OC1C2C1C(O)C2O 3.57709 1.731450 1.475880 0.7991 60.16 -0.2410 0.0609 0.3019 875.7284 0.130226 -420.827422 -420.819889 -420.818944 -420.858887 29.164 -1504.541306 -1514.034262 -1522.924182 -1397.017012 16599 gdb_16600 N=C1N2CC2CC1=O 3.38476 2.366180 1.541590 3.7801 63.17 -0.2465 -0.0780 0.1684 790.4178 0.108502 -378.718965 -378.712533 -378.711589 -378.749680 24.532 -1412.626925 -1421.033664 -1428.738219 -1317.898794 16600 gdb_16601 N=C1NC2CC2C1=O 3.32966 2.340690 1.548580 5.7706 64.37 -0.2414 -0.0543 0.1871 794.8327 0.109093 -378.730990 -378.724558 -378.723614 -378.761516 25.013 -1420.172721 -1428.579459 -1436.284015 -1325.325991 16601 gdb_16602 N=C1OC2CC2C1=O 3.35218 2.411300 1.563030 4.7345 60.44 -0.2562 -0.0681 0.1881 773.9623 0.096381 -398.607301 -398.601059 -398.600115 -398.637762 23.849 -1354.827699 -1362.465111 -1369.576671 -1266.677745 16602 gdb_16603 O=C1CC2CC2C1=O 3.19712 2.303530 1.529370 4.9289 61.96 -0.2316 -0.0820 0.1496 804.4733 0.107660 -382.565752 -382.559209 -382.558264 -382.596613 24.882 -1477.359499 -1485.697211 -1493.401139 -1383.083174 16603 gdb_16604 O=C1CC2CN2C1=O 3.33851 2.384660 1.532870 5.0373 58.37 -0.2438 -0.0887 0.1551 779.2669 0.095765 -398.608293 -398.601827 -398.600883 -398.639348 24.009 -1355.450188 -1362.947038 -1370.058597 -1267.672974 16604 gdb_16605 O=C1CC2NC2C1=O 3.22657 2.355970 1.548040 5.5207 58.27 -0.2336 -0.0847 0.1489 781.6076 0.096079 -398.602659 -398.596216 -398.595272 -398.633465 24.169 -1351.914802 -1359.426085 -1366.537644 -1263.981339 16605 gdb_16606 O=C1CC2OC2C1=O 3.25257 2.398550 1.559550 4.4623 54.71 -0.2442 -0.0959 0.1483 761.7475 0.083389 -418.483318 -418.476985 -418.476041 -418.514086 23.316 -1289.298189 -1295.989945 -1302.508509 -1208.078444 16606 gdb_16607 O=C1CN2CC2C1=O 3.30092 2.344580 1.543220 3.6339 59.10 -0.2344 -0.0952 0.1391 779.6379 0.095720 -398.595926 -398.589533 -398.588588 -398.626636 23.999 -1347.689784 -1355.232442 -1362.343374 -1259.696080 16607 gdb_16608 O=C1NC2CC2C1=O 3.34822 2.343650 1.541450 5.9242 59.12 -0.2379 -0.0656 0.1723 780.0014 0.096968 -398.633151 -398.626835 -398.625891 -398.663645 24.126 -1371.048807 -1378.639783 -1385.751343 -1282.919560 16608 gdb_16609 O=C1OC2CC2C1=O 3.37643 2.415700 1.565640 5.2895 55.16 -0.2580 -0.0837 0.1742 757.5461 0.084216 -418.505647 -418.499536 -418.498592 -418.536033 22.963 -1303.309838 -1310.140901 -1316.659464 -1221.850384 16609 gdb_16610 CC1=C(C)C2CC2C1 2.95327 2.074580 1.371660 0.1309 81.73 -0.2080 0.0341 0.2421 972.0753 0.177380 -311.884616 -311.876572 -311.875628 -311.916511 31.164 -1949.773374 -1962.501767 -1973.764299 -1816.545056 16610 gdb_16611 CC1=C(C)C2NC2C1 2.99411 2.095820 1.376310 1.3435 78.30 -0.2145 0.0276 0.2420 952.0378 0.165993 -327.923589 -327.915678 -327.914734 -327.955418 30.351 -1825.625111 -1837.547782 -1848.217318 -1698.732751 16611 gdb_16612 CC1=C(C)C2OC2C1 3.01387 2.114470 1.382970 1.9419 74.03 -0.2242 0.0145 0.2387 932.7744 0.153162 -347.807459 -347.799617 -347.798673 -347.839296 29.657 -1765.023430 -1776.100846 -1786.177386 -1644.873654 16612 gdb_16613 CC1=CC2CC2C1=O 3.44310 2.124670 1.468830 3.2387 71.32 -0.2354 -0.0447 0.1907 864.0288 0.131135 -346.633145 -346.626019 -346.625075 -346.664461 27.022 -1655.982446 -1665.732053 -1674.622601 -1548.876700 16613 gdb_16614 CC1=CC2CN2C1=O 3.57031 2.213830 1.509070 4.0796 67.77 -0.2482 -0.0471 0.2011 829.4758 0.119514 -362.679937 -362.672981 -362.672037 -362.711143 25.960 -1536.740676 -1545.707779 -1554.005331 -1435.943277 16614 gdb_16615 CC1=CC2NC2C1=O 3.48432 2.149450 1.474770 3.4189 67.61 -0.2333 -0.0531 0.1802 844.6048 0.119534 -362.666033 -362.658990 -362.658046 -362.697313 26.337 -1528.015790 -1536.928301 -1545.225852 -1427.264828 16615 gdb_16616 CC1=CC2OC2C1=O 3.50477 2.172010 1.482110 3.1295 63.23 -0.2447 -0.0683 0.1764 825.7705 0.106741 -382.544915 -382.537950 -382.537006 -382.576177 25.639 -1464.284094 -1472.356997 -1480.061553 -1370.259400 16616 gdb_16617 NC1=NC2CC2C1=O 3.51733 2.287370 1.540960 0.6853 64.09 -0.2286 -0.0551 0.1734 795.1590 0.108919 -378.744876 -378.738240 -378.737296 -378.775344 25.936 -1428.886311 -1437.165037 -1444.869593 -1334.003185 16617 gdb_16618 CC1=CC2CC2C1O 3.18585 2.114830 1.472870 1.4232 73.00 -0.2252 0.0166 0.2419 892.0622 0.154360 -347.803744 -347.796154 -347.795210 -347.835157 29.619 -1762.692234 -1773.927782 -1784.004322 -1642.276394 16618 gdb_16619 CC1=CC2NC2C1O 3.30671 2.156030 1.514400 2.2451 69.35 -0.2308 0.0093 0.2401 859.7706 0.143435 -363.845255 -363.838015 -363.837071 -363.876400 28.300 -1640.136589 -1650.702585 -1660.186129 -1525.929951 16619 gdb_16620 CC1=CC2OC2C1O 3.32667 2.181670 1.524270 1.9900 65.20 -0.2444 -0.0058 0.2386 840.6107 0.130552 -383.726766 -383.719563 -383.718619 -383.757949 27.682 -1578.054613 -1587.755275 -1596.645822 -1470.609385 16620 gdb_16621 CC1C2CC2C=C1C 3.06925 2.091770 1.440440 0.2879 80.36 -0.2154 0.0285 0.2439 940.8277 0.177760 -311.878537 -311.870719 -311.869775 -311.910092 30.866 -1945.958747 -1958.828957 -1970.091488 -1812.517076 16621 gdb_16622 CC1C2NC2C=C1C 3.12782 2.127760 1.460640 1.3504 76.88 -0.2221 0.0211 0.2432 915.1936 0.166411 -327.918134 -327.910451 -327.909507 -327.949626 30.022 -1822.202050 -1834.267793 -1844.937328 -1695.098219 16622 gdb_16623 CC1C2OC2C=C1C 3.15565 2.155700 1.474580 1.9838 72.62 -0.2338 0.0071 0.2409 893.6475 0.153614 -347.802220 -347.794610 -347.793666 -347.833718 29.298 -1761.735910 -1772.958909 -1783.035448 -1641.373409 16623 gdb_16624 CC1C2CC2CC1=O 2.94966 2.265430 1.511240 2.7443 70.63 -0.2381 -0.0157 0.2224 875.5479 0.154467 -347.831664 -347.824312 -347.823367 -347.863145 28.563 -1780.212285 -1791.597181 -1801.673093 -1659.839116 16624 gdb_16625 CC1C2CC2NC1=O 3.09112 2.291380 1.532200 3.5171 67.53 -0.2367 0.0266 0.2633 848.0754 0.144016 -363.899386 -363.892276 -363.891331 -363.930512 27.751 -1674.104278 -1684.751851 -1694.234767 -1559.885718 16625 gdb_16626 CC1C2CC2OC1=N 3.05313 2.358540 1.551460 2.8207 68.31 -0.2484 0.0250 0.2735 844.3286 0.143567 -363.871705 -363.864669 -363.863725 -363.902822 27.475 -1656.734202 -1667.428210 -1676.911753 -1542.509993 16626 gdb_16627 CC1C2CC2OC1=O 3.10028 2.355120 1.557120 4.0969 63.39 -0.2678 0.0088 0.2766 826.3280 0.131371 -383.774206 -383.767310 -383.766366 -383.805221 26.530 -1607.823640 -1617.716947 -1626.607494 -1500.272990 16627 gdb_16628 CC1C2CN2CC1=O 3.03151 2.292270 1.531620 1.8404 67.15 -0.2285 -0.0250 0.2035 850.0809 0.142749 -363.865510 -363.858287 -363.857343 -363.896918 27.635 -1652.846783 -1663.423448 -1672.906991 -1538.805180 16628 gdb_16629 CC1C2NC2CC1=O 2.99047 2.326550 1.529990 3.9115 67.49 -0.2378 -0.0123 0.2256 850.5603 0.143155 -363.874449 -363.867264 -363.866320 -363.905816 27.708 -1658.456086 -1669.056596 -1678.540139 -1544.388755 16629 gdb_16630 CC1C2OC2CC1=O 3.01998 2.359340 1.540820 2.9017 63.66 -0.2469 -0.0208 0.2261 830.7946 0.130328 -383.757844 -383.750719 -383.749774 -383.789274 26.948 -1597.556338 -1607.305945 -1616.195865 -1490.266104 16630 gdb_16631 CC1N2CC2CC1=O 2.98095 2.377460 1.548810 1.7205 67.20 -0.2265 -0.0245 0.2020 842.4429 0.142593 -363.867318 -363.860093 -363.859149 -363.898681 27.739 -1653.981320 -1664.556729 -1674.040272 -1539.911479 16631 gdb_16632 CN1C2CC2CC1=O 3.23797 2.241070 1.491700 3.5675 68.74 -0.2274 0.0317 0.2591 859.5647 0.143697 -363.896429 -363.889170 -363.888226 -363.927873 27.474 -1672.248734 -1682.802808 -1692.286351 -1558.229721 16632 gdb_16633 CN1C2CC2NC1=O 3.31138 2.327090 1.544880 3.7321 64.82 -0.2229 0.0570 0.2799 824.5842 0.132361 -379.951665 -379.944470 -379.943526 -379.983025 27.093 -1558.305650 -1568.010704 -1576.901252 -1450.611300 16633 gdb_16634 CN1C2CC2OC1=O 3.35643 2.368790 1.555880 4.6984 61.05 -0.2396 0.0532 0.2928 806.5940 0.119875 -399.827973 -399.821024 -399.820080 -399.859243 25.716 -1492.958745 -1501.929614 -1510.227165 -1391.945484 16634 gdb_16635 NC1C2CC2OC1=O 3.13103 2.390140 1.577360 3.2703 59.71 -0.2443 0.0017 0.2460 799.2582 0.120694 -399.815990 -399.809215 -399.808271 -399.846894 25.999 -1485.439305 -1494.519360 -1502.816912 -1384.196375 16635 gdb_16636 OC1C2CC2CC1=O 3.08815 2.315870 1.581310 2.7294 63.47 -0.2518 -0.0310 0.2207 816.4847 0.131285 -383.755229 -383.748343 -383.747399 -383.786216 26.896 -1595.915402 -1605.814984 -1614.705531 -1488.347182 16636 gdb_16637 OC1C2CC2NC1=O 3.24887 2.340230 1.589690 3.3638 60.42 -0.2447 0.0110 0.2557 792.5521 0.120859 -399.822635 -399.815960 -399.815016 -399.853422 26.029 -1489.609102 -1498.751908 -1507.049460 -1388.292754 16637 gdb_16638 OC1C2CC2OC1=N 3.20313 2.407310 1.607010 2.3182 61.16 -0.2608 0.0104 0.2712 789.3741 0.120194 -399.795329 -399.788647 -399.787703 -399.826210 25.960 -1472.474341 -1481.612755 -1489.910306 -1371.216979 16638 gdb_16639 OC1C2CC2OC1=O 3.24121 2.410220 1.611690 3.1042 56.39 -0.2700 -0.0065 0.2635 772.3636 0.107996 -419.695514 -419.688959 -419.688015 -419.726313 25.027 -1422.110469 -1430.440023 -1438.144579 -1327.539215 16639 gdb_16640 OC1C2CN2CC1=O 3.17978 2.341750 1.599240 0.9794 60.09 -0.2415 -0.0410 0.2005 792.1629 0.119374 -399.786760 -399.779950 -399.779006 -399.817771 26.088 -1467.097217 -1476.155309 -1484.452861 -1365.921431 16640 gdb_16641 OC1C2NC2CC1=O 3.01221 2.404720 1.580340 4.5081 60.12 -0.2346 -0.0223 0.2124 799.5158 0.119696 -399.794182 -399.787224 -399.786279 -399.825630 26.418 -1471.754589 -1480.719810 -1489.016734 -1370.853024 16641 gdb_16642 OC1C2OC2CC1=O 3.16741 2.387630 1.608180 3.4285 56.49 -0.2627 -0.0353 0.2275 776.3566 0.106906 -419.678038 -419.671339 -419.670394 -419.708905 25.416 -1411.144122 -1419.383315 -1427.087243 -1316.615538 16642 gdb_16643 CC1CC2CC2C1=O 2.82154 2.224090 1.587170 3.0372 70.94 -0.2326 -0.0101 0.2225 871.8385 0.155033 -347.830494 -347.823133 -347.822189 -347.862092 28.405 -1779.478100 -1790.857348 -1800.933887 -1659.178349 16643 gdb_16644 CC1CC2CN2C1=O 3.28906 2.165570 1.494550 3.6987 67.44 -0.2451 -0.0060 0.2392 864.6471 0.143309 -363.876611 -363.869400 -363.868455 -363.908115 27.400 -1659.812761 -1670.396955 -1679.879871 -1545.831398 16644 gdb_16645 CC1CC2NC2C1=O 2.78967 2.309620 1.664040 3.3417 67.60 -0.2294 -0.0179 0.2115 837.5671 0.143573 -363.869628 -363.862415 -363.861471 -363.901009 27.635 -1655.430865 -1666.013805 -1675.497348 -1541.372320 16645 gdb_16646 CC1CC2OC2C1=O 2.80775 2.358050 1.690670 2.9368 63.81 -0.2401 -0.0311 0.2090 814.8815 0.130780 -383.752158 -383.745045 -383.744101 -383.783517 26.834 -1593.988322 -1603.745459 -1612.636007 -1486.653535 16646 gdb_16647 CC1CN2CC2C1=O 2.92785 2.250350 1.590330 2.1951 67.62 -0.2385 -0.0232 0.2153 848.8056 0.143106 -363.863656 -363.856404 -363.855460 -363.895244 27.542 -1651.683382 -1662.241848 -1671.725392 -1537.754730 16647 gdb_16648 CC1OC2CC2C1=O 2.97667 2.310790 1.595950 2.0107 64.49 -0.2426 -0.0232 0.2194 829.6906 0.130154 -383.748231 -383.740998 -383.740054 -383.779907 27.224 -1591.524094 -1601.205930 -1610.096478 -1484.388227 16648 gdb_16649 CN1CC2CC2C1=O 3.37117 2.169930 1.492800 3.7031 68.98 -0.2333 0.0309 0.2642 863.1143 0.144112 -363.898236 -363.890988 -363.890043 -363.929631 27.221 -1673.382643 -1683.943619 -1693.426535 -1559.332882 16649 gdb_16650 CN1CC2CN2C1=O 3.44195 2.272380 1.537550 4.6584 65.34 -0.2434 0.0339 0.2773 829.0466 0.132389 -379.938489 -379.931374 -379.930430 -379.969826 26.243 -1550.037591 -1559.792846 -1568.683394 -1442.328809 16650 gdb_16651 CN1CC2NC2C1=O 3.40951 2.198550 1.499550 4.0554 65.62 -0.2321 0.0215 0.2537 843.1565 0.132632 -379.934648 -379.927536 -379.926592 -379.965954 26.458 -1547.627329 -1557.384467 -1566.275014 -1439.899094 16651 gdb_16652 CN1CC2OC2C1=O 3.42883 2.224830 1.509920 3.9633 61.67 -0.2426 0.0067 0.2493 823.6678 0.119788 -399.815773 -399.808742 -399.807798 -399.847062 25.729 -1485.303135 -1494.222548 -1502.520100 -1384.301797 16652 gdb_16653 OC1CC2CC2C1=O 2.82733 2.341430 1.710390 2.0587 64.25 -0.2338 -0.0221 0.2117 805.4237 0.131816 -383.754433 -383.747497 -383.746552 -383.785475 26.917 -1595.415905 -1605.284111 -1614.174031 -1487.882197 16653 gdb_16654 OC1CC2CN2C1=O 3.47779 2.200100 1.525360 3.0495 60.46 -0.2558 -0.0192 0.2366 810.2469 0.120070 -399.800857 -399.794123 -399.793179 -399.831761 25.806 -1475.943211 -1485.048994 -1493.346546 -1374.700282 16654 gdb_16655 OC1CC2NC2C1=O 3.25508 2.202110 1.508810 3.7365 60.70 -0.2416 -0.0311 0.2105 821.0519 0.119780 -399.789718 -399.782839 -399.781895 -399.820942 26.247 -1468.953388 -1477.968183 -1486.265734 -1367.911262 16655 gdb_16656 OC1CC2OC2C1=O 3.23642 2.262850 1.537180 3.0609 57.19 -0.2501 -0.0421 0.2081 797.1641 0.107091 -419.671725 -419.664938 -419.663994 -419.702969 25.416 -1407.182657 -1415.366630 -1423.071185 -1312.890645 16656 gdb_16657 OC1CN2CC2C1=O 2.91547 2.379090 1.721900 1.0079 61.05 -0.2423 -0.0361 0.2062 781.4147 0.119883 -399.787060 -399.780252 -399.779308 -399.817984 26.071 -1467.285469 -1476.344817 -1484.642368 -1366.055090 16657 gdb_16658 CC1C(O)CC2CN12 2.77513 2.346620 1.731270 2.4482 70.29 -0.2231 0.0668 0.2900 845.3113 0.166786 -365.045771 -365.038213 -365.037269 -365.076993 29.901 -1765.619563 -1777.763117 -1788.432653 -1638.090282 16658 gdb_16659 CC1C2CC2CC1O 2.77934 2.214070 1.686250 1.4392 73.76 -0.2574 0.0706 0.3280 878.4493 0.178514 -349.007352 -348.999653 -348.998709 -349.038695 30.767 -1890.115466 -1903.059722 -1914.322254 -1756.284739 16659 gdb_16660 CC1C2CN2CC1O 2.84353 2.246220 1.698450 2.5489 69.99 -0.2239 0.0623 0.2863 854.3338 0.167031 -365.043943 -365.036451 -365.035507 -365.075132 29.725 -1764.472477 -1776.657447 -1787.326982 -1636.922487 16660 gdb_16661 CC1C2NC2CC1O 2.85604 2.257510 1.748860 3.2007 70.20 -0.2440 0.0697 0.3137 844.9021 0.167852 -365.056398 -365.049162 -365.048217 -365.087369 29.184 -1772.288101 -1784.633713 -1795.302621 -1644.601315 16661 gdb_16662 CC1C2OC2CC1O 2.90115 2.282780 1.758790 2.6044 66.32 -0.2562 0.0822 0.3384 826.5047 0.154908 -384.939528 -384.932320 -384.931375 -384.970536 28.599 -1711.222063 -1722.696693 -1732.772605 -1590.296059 16662 gdb_16663 CC1CC2CC2C1C 3.05029 1.955370 1.443520 0.2960 80.35 -0.2572 0.0765 0.3337 972.4324 0.202126 -313.074580 -313.066650 -313.065705 -313.106339 31.971 -2068.634874 -2083.211908 -2095.659804 -1921.950253 16663 gdb_16664 CC1CC2CC2C1O 3.22809 1.995890 1.500640 1.4388 73.61 -0.2548 0.0660 0.3208 915.9772 0.178413 -349.003273 -348.995553 -348.994609 -349.034902 30.746 -1887.555857 -1900.486935 -1911.749467 -1753.904598 16664 gdb_16665 CC1CC2NC2C1O 3.23685 2.058030 1.531440 2.9190 70.03 -0.2422 0.0646 0.3069 886.3113 0.167531 -365.050195 -365.042798 -365.041854 -365.081673 29.381 -1768.395663 -1780.640246 -1791.309782 -1641.027024 16665 gdb_16666 CC1CC2OC2C1C 2.99468 2.094130 1.491930 1.8343 73.36 -0.2535 0.0777 0.3311 920.1402 0.177974 -349.003533 -348.995769 -348.994825 -349.035515 30.376 -1887.719009 -1900.622477 -1911.885009 -1754.289261 16666 gdb_16667 CC1CC2OC2C1O 3.20105 2.111700 1.546600 2.3926 66.20 -0.2522 0.0703 0.3225 865.4435 0.154679 -384.932659 -384.925285 -384.924340 -384.964254 28.767 -1706.911704 -1718.282167 -1728.358079 -1586.354047 16667 gdb_16668 CC1CN2CC2C1O 3.31180 2.028750 1.534980 2.2100 70.21 -0.2249 0.0599 0.2848 886.6369 0.166852 -365.039245 -365.031684 -365.030740 -365.070719 29.732 -1761.524440 -1773.666111 -1784.335647 -1634.153290 16668 gdb_16669 CC1OC2CC2C1C 2.72782 2.270280 1.615500 1.4031 73.25 -0.2241 0.0794 0.3035 893.9001 0.177751 -348.997356 -348.989558 -348.988614 -349.029083 30.714 -1883.842886 -1896.725019 -1907.987550 -1750.253123 16669 gdb_16670 CC1OC2CC2C1O 3.13763 2.160370 1.561010 1.3891 66.78 -0.2391 0.0695 0.3087 863.2313 0.153725 -384.925245 -384.917485 -384.916541 -384.957225 29.641 -1702.259352 -1713.387597 -1723.464136 -1581.943286 16670 gdb_16671 OC1CC2CC2C1O 2.87863 2.240180 1.726350 2.6939 66.24 -0.2465 0.0574 0.3039 828.5230 0.155187 -384.934442 -384.926981 -384.926037 -384.965707 29.434 -1708.030552 -1719.346422 -1729.422962 -1587.265818 16671 gdb_16672 OC1CC2NC2C1O 2.98194 2.295170 1.810460 3.4292 62.70 -0.2405 0.0658 0.3064 789.9445 0.145132 -400.983939 -400.977331 -400.976387 -401.014296 27.110 -1590.486194 -1601.448149 -1610.931692 -1475.529055 16672 gdb_16673 OC1CC2OC2C1O 3.02615 2.320830 1.820170 2.8431 58.87 -0.2521 0.0749 0.3271 772.1960 0.132147 -420.865746 -420.859157 -420.858212 -420.896136 26.584 -1528.589961 -1538.675286 -1547.565206 -1420.391094 16673 gdb_16674 OC1CN2CC2C1O 2.95595 2.307190 1.747330 1.0991 62.67 -0.2348 0.0575 0.2922 799.2112 0.144023 -400.970556 -400.963475 -400.962531 -401.001484 27.942 -1582.088241 -1592.753384 -1602.236927 -1467.489410 16674 gdb_16675 CC1=CC2CC1C2=O 3.45855 1.942180 1.701620 2.5706 71.02 -0.2346 0.0065 0.2411 836.0759 0.130923 -346.600778 -346.593907 -346.592963 -346.631685 26.649 -1635.671862 -1645.581484 -1654.472032 -1528.309465 16675 gdb_16676 CC1=CC2NC1C2=O 3.45588 1.988100 1.719490 3.3251 67.35 -0.2339 0.0006 0.2344 813.7718 0.119554 -362.638283 -362.631522 -362.630578 -362.669139 25.889 -1510.602416 -1519.691884 -1527.989435 -1409.585389 16676 gdb_16677 CC1=CC2OC1C2=O 3.62842 1.929220 1.695070 2.6313 63.73 -0.2529 -0.0050 0.2478 807.9988 0.106596 -382.515990 -382.509231 -382.508287 -382.546968 25.364 -1446.133396 -1454.335566 -1462.040122 -1351.930490 16677 gdb_16678 CC1C2CC(=O)C1O2 2.93139 2.262940 1.825800 3.0600 63.60 -0.2311 -0.0194 0.2118 794.1263 0.130960 -383.733680 -383.726900 -383.725956 -383.764516 26.332 -1582.393210 -1592.359308 -1601.249856 -1474.730236 16678 gdb_16679 CC1C2CC1C(=N)O2 4.28891 1.735940 1.622300 3.2046 69.56 -0.2519 0.0336 0.2855 862.0266 0.144186 -363.856813 -363.850128 -363.849184 -363.887383 26.662 -1647.389338 -1658.303602 -1667.787145 -1532.821882 16679 gdb_16680 CC1C2CC1C(=O)C2 3.95694 1.722270 1.579550 3.1819 71.65 -0.2304 -0.0026 0.2277 886.9362 0.155442 -347.816890 -347.810003 -347.809059 -347.847671 27.540 -1770.941467 -1782.618155 -1792.694694 -1650.129042 16680 gdb_16681 CC1C2CC1C(=O)N2 4.32753 1.696620 1.592210 3.8278 68.09 -0.2367 0.0234 0.2602 866.6546 0.144271 -363.874330 -363.867546 -363.866602 -363.904934 27.072 -1658.381413 -1669.233553 -1678.717097 -1543.835292 16681 gdb_16682 CC1C2CC1C(=O)O2 4.32401 1.738020 1.627220 4.5408 64.16 -0.2599 0.0154 0.2753 842.7862 0.132090 -383.758402 -383.751873 -383.750929 -383.788896 25.666 -1597.906488 -1608.030091 -1616.920638 -1490.028906 16682 gdb_16683 CC1C2CN1CC2=O 4.16055 1.751070 1.612480 2.2355 67.93 -0.2169 -0.0108 0.2061 857.5204 0.143886 -363.843490 -363.836773 -363.835829 -363.874111 26.677 -1639.029035 -1649.923219 -1659.406762 -1524.493582 16683 gdb_16684 CN1C2CC1C(=O)C2 4.03743 1.790700 1.649950 3.4602 68.43 -0.2172 -0.0079 0.2093 849.8103 0.143147 -363.841466 -363.834645 -363.833701 -363.872180 27.004 -1637.758957 -1648.587880 -1658.071423 -1523.281863 16684 gdb_16685 OC1C2CC(=O)C1N2 3.00922 2.285660 1.875710 3.8582 60.62 -0.2281 -0.0101 0.2181 759.9941 0.120153 -399.779328 -399.772755 -399.771810 -399.809897 25.741 -1462.433570 -1471.640382 -1479.937306 -1360.980425 16685 gdb_16686 OC1C2CC(=O)C1O2 3.05538 2.294210 1.885380 3.0731 56.70 -0.2311 -0.0197 0.2113 743.8815 0.107326 -419.659993 -419.653477 -419.652533 -419.690568 25.116 -1399.820722 -1408.174749 -1415.879305 -1305.108906 16686 gdb_16687 OC1C2CC1C(=N)O2 4.44060 1.773220 1.653280 3.3789 62.29 -0.2504 0.0274 0.2778 806.9553 0.120611 -399.780786 -399.774408 -399.773464 -399.811032 25.423 -1463.348478 -1472.677654 -1480.975206 -1361.692647 16687 gdb_16688 OC1C2CC1C(=O)C2 4.14708 1.743680 1.600840 2.1523 64.49 -0.2338 -0.0089 0.2249 833.5995 0.131809 -383.741744 -383.735161 -383.734217 -383.772217 26.333 -1587.453443 -1597.543160 -1606.433708 -1479.562683 16688 gdb_16689 OC1C2CC1C(=O)N2 4.46452 1.735100 1.621350 4.1812 60.96 -0.2427 0.0201 0.2628 811.4191 0.120568 -399.799562 -399.793045 -399.792101 -399.829880 25.948 -1475.130587 -1484.372539 -1492.670091 -1373.519937 16689 gdb_16690 OC1C2CC1C(=O)O2 4.47302 1.775640 1.659230 4.2798 57.05 -0.2622 0.0095 0.2717 787.7978 0.108472 -419.682439 -419.676202 -419.675258 -419.712631 24.445 -1413.905789 -1422.434891 -1430.139447 -1318.953637 16690 gdb_16691 CC1=CC2CC1C2O 4.09226 1.643350 1.520090 1.3381 73.47 -0.2192 0.0230 0.2422 913.4185 0.154414 -347.774684 -347.767423 -347.766479 -347.805684 28.998 -1744.456822 -1755.898821 -1765.975361 -1623.781821 16691 gdb_16692 CC1=CC2NC1C2O 4.27290 1.661730 1.533520 2.1962 69.73 -0.2181 0.0115 0.2296 889.4299 0.143767 -363.819836 -363.812917 -363.811973 -363.850621 27.606 -1624.185937 -1634.953364 -1644.436908 -1509.753396 16692 gdb_16693 CC1=CC2OC1C2O 4.40844 1.664790 1.538190 1.6859 65.85 -0.2365 0.0052 0.2417 874.5270 0.130622 -383.696308 -383.689413 -383.688469 -383.727120 27.144 -1558.941944 -1568.835878 -1577.726426 -1451.263910 16693 gdb_16694 CC1C2CC1C(C)=C2 4.05406 1.611850 1.489940 0.2945 80.67 -0.2111 0.0274 0.2385 968.8065 0.178016 -311.846501 -311.838946 -311.838001 -311.877783 30.181 -1925.855869 -1938.891113 -1950.153017 -1792.242888 16694 gdb_16695 CC1C2OC1C(C)=C2 4.30392 1.635070 1.508010 1.8888 72.89 -0.2242 0.0114 0.2356 930.3778 0.153587 -347.765812 -347.758403 -347.757459 -347.797044 28.937 -1738.889562 -1750.238690 -1760.315230 -1618.360144 16695 gdb_16696 CC1C2CC(C)C1O2 2.63913 2.277980 1.720250 1.7381 73.52 -0.2396 0.0813 0.3209 880.9393 0.178435 -348.988320 -348.980799 -348.979855 -349.019594 29.873 -1878.172715 -1891.228667 -1902.491199 -1744.298690 16696 gdb_16697 CC1C2CC(O)C1O2 2.69423 2.402610 1.798050 1.7728 66.48 -0.2427 0.0660 0.3088 819.4481 0.154806 -384.915094 -384.907826 -384.906882 -384.946129 28.667 -1695.889508 -1707.326487 -1717.403027 -1574.980447 16697 gdb_16698 CC1C2CC1C(C)C2 3.29914 1.779390 1.547830 0.0491 81.40 -0.2787 0.0943 0.3731 969.1211 0.202496 -313.068880 -313.061217 -313.060273 -313.100165 31.171 -2065.058073 -2079.802652 -2092.251175 -1918.076012 16698 gdb_16699 CC1C2CC1C(C)O2 3.50439 1.815740 1.592360 1.5712 74.47 -0.2313 0.0970 0.3283 921.5576 0.178091 -348.989284 -348.981778 -348.980834 -349.020517 29.941 -1878.777634 -1891.842999 -1903.105530 -1744.877881 16699 gdb_16700 CC1C2CC1C(O)C2 3.32253 1.853850 1.593830 1.2352 74.29 -0.2559 0.0834 0.3392 910.5109 0.179002 -348.994633 -348.987231 -348.986287 -349.025716 29.930 -1882.134179 -1895.264805 -1906.527337 -1748.140300 16700 gdb_16701 CC1CC2CC1C2O 3.37269 1.799880 1.569770 1.5452 73.76 -0.2430 0.0740 0.3170 918.3950 0.178699 -348.992560 -348.985056 -348.984112 -349.023750 30.192 -1880.833353 -1893.899973 -1905.162505 -1746.906617 16701 gdb_16702 CC1CC2OC1C2O 3.59827 1.817070 1.587860 1.6008 66.38 -0.2520 0.0834 0.3354 879.4793 0.155141 -384.917048 -384.910002 -384.909058 -384.947896 28.248 -1697.115661 -1708.691947 -1718.768486 -1576.089255 16702 gdb_16703 CC1OC2CC1C2O 3.64586 1.838230 1.623570 0.7394 67.14 -0.2291 0.0702 0.2994 867.7888 0.154646 -384.913589 -384.906417 -384.905473 -384.944461 28.657 -1694.945107 -1706.442327 -1716.518867 -1573.933762 16703 gdb_16704 OC1C2CC(O)C1O2 2.88452 2.434710 1.886550 2.5958 59.04 -0.2373 0.0472 0.2845 759.2596 0.132013 -420.846581 -420.839939 -420.838995 -420.876972 26.744 -1516.563751 -1526.615818 -1535.506365 -1408.365512 16704 gdb_16705 OC1C2CC1C(O)C2 3.45848 1.875060 1.622360 2.2861 66.92 -0.2515 0.0740 0.3255 857.6142 0.155392 -384.919350 -384.912217 -384.911273 -384.950178 28.749 -1698.560186 -1710.081879 -1720.158419 -1577.521230 16705 gdb_16706 CC1CC2CC1C2=O 2.95382 2.172020 1.757570 2.9171 70.98 -0.2315 -0.0017 0.2298 839.8189 0.155467 -347.815782 -347.808810 -347.807866 -347.846705 27.597 -1770.246187 -1781.869536 -1791.946076 -1649.522868 16706 gdb_16707 CC1CC2NC1C2=O 2.93147 2.243000 1.781860 3.4584 67.23 -0.2411 -0.0107 0.2305 816.2210 0.143862 -363.850921 -363.844032 -363.843088 -363.881802 26.960 -1643.692055 -1654.478307 -1663.961850 -1529.319754 16707 gdb_16708 CC1CC2OC1C2=O 3.03834 2.188000 1.757750 2.6516 63.68 -0.2487 -0.0149 0.2338 808.4904 0.130953 -383.731433 -383.724556 -383.723612 -383.762428 26.411 -1580.983198 -1590.888427 -1599.778975 -1473.419997 16708 gdb_16709 CC1OC2CC1C2=O 3.07945 2.253610 1.805780 2.5611 64.33 -0.2261 -0.0188 0.2073 793.9700 0.130781 -383.730265 -383.723454 -383.722510 -383.761073 26.455 -1580.250267 -1590.196912 -1599.087460 -1472.569723 16709 gdb_16710 CN1CC2CC1C2=O 4.01453 1.779550 1.704810 3.3056 68.38 -0.2115 -0.0078 0.2036 841.9541 0.143240 -363.840242 -363.833325 -363.832381 -363.871112 26.962 -1636.990886 -1647.759568 -1657.243111 -1522.611683 16710 gdb_16711 OC1CC2CC1C2=O 3.01418 2.237610 1.799590 4.0521 64.14 -0.2329 -0.0011 0.2317 789.9109 0.131822 -383.739097 -383.732387 -383.731442 -383.769808 26.386 -1585.792427 -1595.802450 -1604.692370 -1478.051014 16711 gdb_16712 OC1CC2NC1C2=O 2.98924 2.311750 1.824550 4.6195 60.45 -0.2421 -0.0114 0.2307 767.1670 0.120131 -399.773169 -399.766526 -399.765582 -399.803861 25.784 -1458.568742 -1467.731628 -1476.029180 -1357.192780 16712 gdb_16713 OC1CC2OC1C2=O 3.08044 2.281320 1.809910 3.7360 56.92 -0.2501 -0.0161 0.2340 756.1214 0.107337 -419.653378 -419.646771 -419.645827 -419.684133 25.184 -1395.669750 -1403.966674 -1411.671229 -1301.070886 16713 gdb_16714 C#CC1=CC2CC2C1 5.98893 1.395960 1.251850 0.9041 80.51 -0.2164 -0.0169 0.1996 973.3927 0.131169 -309.440041 -309.433134 -309.432189 -309.470854 27.485 -1671.483801 -1681.371460 -1690.261380 -1564.318441 16714 gdb_16715 C#CC1=CC2NC2C1 6.17373 1.405200 1.254620 1.8641 76.72 -0.2231 -0.0232 0.2000 952.3770 0.119739 -325.477927 -325.471168 -325.470223 -325.508647 26.652 -1546.653435 -1555.744786 -1564.041710 -1445.807091 16715 gdb_16716 C#CC1=CC2OC2C1 6.24423 1.415770 1.261560 1.7049 72.32 -0.2333 -0.0354 0.1979 930.7946 0.106933 -345.361167 -345.354504 -345.353560 -345.391849 25.897 -1485.656423 -1493.919461 -1501.624017 -1391.523798 16716 gdb_16717 C#CC1=NC2CC2O1 6.66754 1.520050 1.365300 1.3196 67.39 -0.2445 -0.0348 0.2096 874.0635 0.095632 -361.418745 -361.412350 -361.411406 -361.449163 24.674 -1373.182965 -1380.724995 -1387.836555 -1285.262051 16717 gdb_16718 N#CC1=CC2CC2C1 5.96773 1.407330 1.260040 4.7320 73.80 -0.2490 -0.0415 0.2074 945.0782 0.121085 -325.546303 -325.539792 -325.538848 -325.576931 25.231 -1589.559991 -1598.806963 -1607.104515 -1488.655916 16718 gdb_16719 N#CC1=CC2CN2C1 6.22991 1.428410 1.282060 3.6888 70.44 -0.2443 -0.0528 0.1915 915.2545 0.109332 -341.579794 -341.573440 -341.572495 -341.610306 24.255 -1461.971723 -1470.428035 -1478.131962 -1367.372231 16719 gdb_16720 N#CC1=CC2NC2C1 6.15640 1.416720 1.262790 5.3831 69.94 -0.2547 -0.0481 0.2066 924.2147 0.109594 -341.583454 -341.577081 -341.576137 -341.613993 24.441 -1464.268406 -1472.712795 -1480.417350 -1369.685857 16720 gdb_16721 N#CC1=CC2OC2C1 6.22992 1.427040 1.269530 3.9018 65.67 -0.2690 -0.0609 0.2081 903.0867 0.096755 -361.465433 -361.459151 -361.458207 -361.495936 23.705 -1402.480105 -1410.093044 -1417.204604 -1314.612530 16721 gdb_16722 N#CC1=NC2CC2N1 6.59883 1.492200 1.331410 5.1085 65.55 -0.2464 -0.0486 0.1978 877.2133 0.097443 -357.644015 -357.637630 -357.636686 -357.674438 24.319 -1353.666807 -1361.214486 -1368.326045 -1265.388841 16722 gdb_16723 N#CC1=NC2CC2O1 6.66772 1.530670 1.373040 4.9159 61.28 -0.2727 -0.0623 0.2104 848.3851 0.085198 -377.518204 -377.512153 -377.511208 -377.548441 22.712 -1286.990211 -1293.858925 -1300.376861 -1205.333092 16723 gdb_16724 C#CC1CC2CC2C1 3.59080 1.700420 1.670450 0.8015 76.03 -0.2560 0.0522 0.3082 883.6491 0.155275 -310.637168 -310.630005 -310.629061 -310.668214 28.690 -1794.840147 -1806.344270 -1816.420809 -1674.450036 16724 gdb_16725 C#CC1CC2CC2O1 3.83222 1.738270 1.707210 1.5157 68.78 -0.2364 0.0368 0.2731 840.5238 0.130833 -346.551754 -346.544801 -346.543857 -346.582740 27.278 -1604.908861 -1614.767027 -1623.657575 -1497.596037 16725 gdb_16726 C#CC1CC2OC2C1 4.96764 1.436880 1.307130 1.8624 69.61 -0.2557 0.0497 0.3054 948.3089 0.130769 -346.560678 -346.553559 -346.552615 -346.592468 27.290 -1610.508751 -1620.262751 -1629.153299 -1503.700444 16726 gdb_16727 C#CC1OC2CC2O1 4.07035 1.797320 1.764580 1.1021 61.57 -0.2425 0.0278 0.2702 793.2089 0.106267 -382.467867 -382.461115 -382.460170 -382.498769 25.892 -1415.935780 -1424.142343 -1431.846271 -1321.685184 16727 gdb_16728 N#CC1CC2CC2C1 3.60115 1.725860 1.699340 4.1326 70.77 -0.2822 0.0338 0.3160 855.1928 0.145089 -326.746480 -326.739687 -326.738743 -326.777363 26.542 -1714.830240 -1725.677360 -1735.160904 -1600.715218 16728 gdb_16729 N#CC1CC2CC2N1 3.71527 1.768540 1.725000 3.2365 67.38 -0.2342 0.0271 0.2613 827.8536 0.133476 -342.783249 -342.776526 -342.775582 -342.814083 26.066 -1589.298947 -1599.300813 -1608.191360 -1481.530551 16729 gdb_16730 N#CC1CC2CC2O1 3.83696 1.767100 1.735780 4.1609 63.63 -0.2579 0.0167 0.2746 812.5185 0.120475 -362.658592 -362.651978 -362.651034 -362.689431 25.252 -1523.346496 -1532.528208 -1540.825759 -1422.318802 16730 gdb_16731 N#CC1CC2CN2C1 3.78734 1.728970 1.696290 3.2025 67.61 -0.2463 0.0267 0.2730 834.0754 0.133339 -342.782161 -342.775500 -342.774555 -342.812973 25.645 -1588.616217 -1598.656989 -1607.546909 -1480.834016 16731 gdb_16732 N#CC1CC2NC2C1 5.08659 1.416490 1.283280 5.4544 68.37 -0.2564 0.0361 0.2924 949.9404 0.133426 -342.785150 -342.778352 -342.777407 -342.816538 25.919 -1590.491842 -1600.446644 -1609.336564 -1483.071086 16732 gdb_16733 N#CC1CC2OC2C1 3.75710 1.762990 1.761650 5.4901 63.91 -0.2755 0.0374 0.3130 810.3639 0.120712 -362.672177 -362.665587 -362.664643 -362.703041 24.986 -1531.871206 -1541.067978 -1549.365529 -1430.859199 16733 gdb_16734 N#CC1OC2CC2O1 4.05078 1.840290 1.799090 3.8909 56.53 -0.2654 0.0076 0.2730 764.0315 0.095868 -398.572435 -398.566025 -398.565081 -398.603134 23.923 -1332.948970 -1340.480961 -1347.592520 -1244.948363 16734 gdb_16735 O=CC1=CC2CC2C1 5.48958 1.429870 1.253160 3.6081 73.90 -0.2435 -0.0534 0.1901 960.3548 0.131672 -346.619750 -346.613011 -346.612067 -346.650706 25.956 -1647.576963 -1657.569416 -1666.459964 -1540.245313 16735 gdb_16736 O=CC1=CC2CN2C1 5.64260 1.461750 1.279030 3.2924 70.38 -0.2350 -0.0641 0.1709 928.2292 0.119872 -362.653160 -362.646548 -362.645604 -362.684059 25.023 -1519.937867 -1529.120834 -1537.418385 -1418.947824 16736 gdb_16737 O=CC1=CC2NC2C1 5.63496 1.440210 1.255730 4.1804 69.77 -0.2482 -0.0589 0.1892 939.3636 0.120168 -362.656871 -362.650257 -362.649313 -362.687760 25.187 -1522.266553 -1531.448265 -1539.745816 -1421.270234 16737 gdb_16738 O=CC1=CC2OC2C1 5.69064 1.452190 1.263280 3.0046 65.41 -0.2551 -0.0701 0.1850 917.4715 0.107337 -382.539306 -382.532779 -382.531835 -382.570170 24.452 -1460.764396 -1469.112148 -1476.816704 -1366.489954 16738 gdb_16739 O=CC1=CN2CC2C1 5.78537 1.441270 1.266510 2.7743 70.59 -0.2378 -0.0549 0.1829 934.1898 0.120066 -362.656943 -362.650321 -362.649377 -362.687829 25.030 -1522.311734 -1531.488425 -1539.785977 -1421.313533 16739 gdb_16740 O=CC1=NC2CC2N1 5.99288 1.532720 1.329300 2.7948 65.49 -0.2293 -0.0666 0.1627 888.0381 0.108082 -378.724410 -378.717687 -378.716743 -378.755290 25.238 -1416.043712 -1424.267845 -1431.972400 -1321.419120 16740 gdb_16741 O=CC1=NC2CC2O1 6.10572 1.522550 1.338660 4.0365 60.78 -0.2606 -0.0787 0.1820 876.1245 0.095688 -398.592892 -398.586512 -398.585568 -398.623641 23.585 -1345.785922 -1353.336738 -1360.448297 -1257.816690 16741 gdb_16742 O=CC1CC2CC2C1 4.24040 1.446430 1.374200 2.9804 71.26 -0.2464 -0.0176 0.2288 961.3338 0.154880 -347.813468 -347.806080 -347.805136 -347.845836 27.745 -1768.794131 -1780.156437 -1790.232976 -1648.977563 16742 gdb_16743 O=CC1CC2CC2O1 3.81408 1.746310 1.655660 2.0913 63.34 -0.2388 -0.0308 0.2081 837.4172 0.130596 -383.733009 -383.726074 -383.725130 -383.764470 26.156 -1581.972152 -1591.840986 -1600.731533 -1474.701371 16743 gdb_16744 O=CC1CC2CN2C1 3.61033 1.812390 1.658590 2.8055 67.15 -0.2333 -0.0285 0.2048 844.6640 0.143355 -363.852695 -363.845658 -363.844713 -363.884378 26.520 -1644.805255 -1655.498636 -1664.981552 -1530.936217 16744 gdb_16745 O=CC1CC2NC2C1 4.15627 1.522420 1.461270 4.3944 67.77 -0.2349 -0.0092 0.2257 913.3386 0.143707 -363.858991 -363.851850 -363.850906 -363.890902 26.846 -1648.756052 -1659.384172 -1668.867716 -1535.030086 16745 gdb_16746 O=CC1CC2OC2C1 4.18703 1.554160 1.489390 3.6360 63.89 -0.2442 -0.0170 0.2272 886.5501 0.130878 -383.743630 -383.736599 -383.735655 -383.775444 26.061 -1588.636925 -1598.445518 -1607.336066 -1481.587655 16746 gdb_16747 O=CC1OC2CC2O1 5.71078 1.459230 1.345830 3.5387 57.68 -0.2546 -0.0415 0.2131 896.2433 0.105921 -419.648292 -419.641384 -419.640439 -419.680252 24.952 -1392.478239 -1400.586283 -1408.290211 -1298.635523 16747 gdb_16748 O=CN1CC2CC2C1 4.64253 1.562460 1.389370 4.1023 69.11 -0.2389 0.0287 0.2676 917.9552 0.144684 -363.886984 -363.880078 -363.879134 -363.918425 26.250 -1666.321912 -1677.097496 -1686.581040 -1552.301016 16748 gdb_16749 O=CN1CC2NC2C1 4.71704 1.589830 1.405850 5.1894 65.85 -0.2383 0.0307 0.2691 893.1939 0.133159 -379.926943 -379.920156 -379.919212 -379.958503 25.448 -1542.792372 -1552.753450 -1561.643998 -1435.223525 16749 gdb_16750 O=CN1CC2OC2C1 4.79816 1.602540 1.410790 4.2740 61.95 -0.2473 0.0238 0.2712 873.4306 0.120307 -399.810077 -399.803380 -399.802436 -399.841614 24.676 -1481.728844 -1490.857845 -1499.155397 -1380.883128 16750 gdb_16751 CN=C1CC2CC2O1 5.07839 1.537460 1.326890 2.4939 70.66 -0.2374 0.0286 0.2661 958.3545 0.142794 -363.863955 -363.856518 -363.855573 -363.896157 27.581 -1651.871007 -1662.313384 -1671.796300 -1538.327646 16751 gdb_16752 CCC1=CC2CC2C1 5.21971 1.310570 1.183580 0.2527 81.05 -0.2156 0.0279 0.2435 1095.6208 0.178376 -311.877009 -311.869275 -311.868331 -311.909136 30.062 -1944.999914 -1957.922834 -1969.185365 -1811.917177 16752 gdb_16753 CCC1=CC2NC2C1 5.32587 1.320450 1.187390 1.3666 77.51 -0.2221 0.0205 0.2425 1072.6161 0.166937 -327.915906 -327.908307 -327.907363 -327.947972 29.269 -1820.803960 -1832.922414 -1843.591949 -1694.060319 16753 gdb_16754 CCC1=CC2OC2C1 5.37166 1.328290 1.192340 2.0724 73.22 -0.2346 0.0067 0.2413 1050.5725 0.154122 -347.799910 -347.792396 -347.791452 -347.831958 28.552 -1760.286364 -1771.569604 -1781.646143 -1640.268993 16754 gdb_16755 CCC1=NC2CC2O1 4.81607 1.517240 1.412140 1.1996 68.46 -0.2373 0.0222 0.2595 948.4036 0.143115 -363.869965 -363.862697 -363.861753 -363.901883 27.376 -1655.642336 -1666.190762 -1675.674306 -1541.920762 16755 gdb_16756 COC1=NC2CC2N1 5.69310 1.541930 1.332010 1.6073 65.62 -0.2141 0.0564 0.2705 930.7007 0.131969 -379.914959 -379.907771 -379.906826 -379.946293 27.110 -1535.272305 -1544.981751 -1553.871671 -1427.561640 16756 gdb_16757 OCC1=CC2CC2C1 5.07101 1.365530 1.187340 1.5043 73.64 -0.2147 0.0298 0.2444 1035.5908 0.154637 -347.796374 -347.788810 -347.787866 -347.828313 28.873 -1758.067492 -1769.319356 -1779.395896 -1637.981723 16757 gdb_16758 OCC1=CC2CN2C1 5.33807 1.375260 1.203190 2.2555 70.18 -0.2123 0.0193 0.2315 1006.7990 0.142955 -363.832000 -363.824597 -363.823653 -363.863817 27.878 -1631.818957 -1642.282669 -1651.766213 -1518.034005 16758 gdb_16759 OCC1=CC2NC2C1 5.10374 1.370490 1.193540 1.8853 69.67 -0.2278 0.0148 0.2426 1012.5851 0.143632 -363.836979 -363.829752 -363.828808 -363.868511 27.833 -1634.943324 -1645.517478 -1655.001022 -1520.979532 16759 gdb_16760 OCC1=CC2OC2C1 5.29163 1.378880 1.194670 2.8086 65.88 -0.2332 0.0081 0.2413 992.6878 0.130373 -383.719112 -383.711766 -383.710822 -383.750925 27.372 -1573.251659 -1582.862587 -1591.753135 -1466.201761 16760 gdb_16761 OCC1=NC2CC2N1 5.51142 1.475580 1.273160 3.7813 65.37 -0.2269 0.0214 0.2483 948.8368 0.131893 -379.911906 -379.904724 -379.903780 -379.943311 27.410 -1533.356520 -1543.069731 -1551.960279 -1425.690408 16761 gdb_16762 OCC1=NC2CC2O1 5.57984 1.503730 1.304700 2.9874 61.22 -0.2524 0.0118 0.2642 921.8053 0.119573 -399.790481 -399.783505 -399.782561 -399.821891 25.998 -1469.432178 -1478.386104 -1486.683655 -1368.506768 16762 gdb_16763 CCC1CC2CC2C1 4.73332 1.272650 1.127670 0.2439 81.11 -0.2575 0.0807 0.3381 1152.2022 0.202161 -313.076974 -313.068942 -313.067998 -313.109429 31.435 -2070.137131 -2084.650159 -2097.098682 -1923.889256 16763 gdb_16764 CCC1CC2CC2O1 4.78856 1.386110 1.221670 1.3483 74.64 -0.2332 0.0874 0.3206 1065.0800 0.177847 -349.000578 -348.992764 -348.991820 -349.032886 30.037 -1885.864720 -1898.736812 -1909.999344 -1752.639540 16764 gdb_16765 CCC1CC2OC2C1 3.86860 1.503880 1.408570 1.7814 73.65 -0.2546 0.0898 0.3444 996.7336 0.178250 -349.007592 -348.999901 -348.998957 -349.039506 29.773 -1890.266068 -1903.215344 -1914.477876 -1756.793649 16765 gdb_16766 CCC1OC2CC2O1 5.17517 1.438790 1.279030 0.8644 67.63 -0.2438 0.0937 0.3375 1003.7165 0.153617 -384.924071 -384.916520 -384.915576 -384.956099 28.560 -1701.522656 -1712.782050 -1722.858590 -1581.236711 16766 gdb_16767 COC1CC2CC2C1 3.83226 1.581810 1.509340 1.1516 74.47 -0.2457 0.0818 0.3275 959.2874 0.178641 -348.997222 -348.989622 -348.988677 -349.028947 29.590 -1883.758800 -1896.765179 -1908.027083 -1750.167782 16767 gdb_16768 COC1CC2CC2O1 3.98092 1.704440 1.589620 0.5568 67.18 -0.2397 0.0893 0.3290 892.9930 0.154683 -384.926336 -384.919007 -384.918063 -384.957861 28.046 -1702.943964 -1714.342665 -1724.419205 -1582.342382 16768 gdb_16769 COC1CC2CN2C1 3.97196 1.606920 1.518080 1.6602 70.97 -0.2188 0.0820 0.3009 933.0714 0.167007 -365.033575 -365.026127 -365.025183 -365.065172 28.651 -1757.966463 -1770.179044 -1780.848579 -1630.672498 16769 gdb_16770 COC1CC2NC2C1 5.00362 1.364700 1.206870 2.3161 71.42 -0.2379 0.0714 0.3093 1044.3666 0.166921 -365.034526 -365.026863 -365.025918 -365.066919 28.970 -1758.563225 -1770.640890 -1781.309798 -1631.768756 16770 gdb_16771 COC1CC2OC2C1 4.06698 1.592620 1.489470 2.6040 67.48 -0.2431 0.0850 0.3281 928.2226 0.154075 -384.921596 -384.914110 -384.913166 -384.953513 28.145 -1699.969572 -1711.269754 -1721.346293 -1579.613973 16771 gdb_16772 OCC1CC2CC2C1 3.91423 1.453580 1.348300 1.1307 73.72 -0.2574 0.0792 0.3366 1003.8829 0.178928 -348.999090 -348.991313 -348.990368 -349.031129 30.137 -1884.930987 -1897.826297 -1909.088201 -1751.537006 16772 gdb_16773 OCC1CC2CC2O1 4.12086 1.558680 1.401680 2.6487 66.65 -0.2374 0.0821 0.3195 939.6587 0.155144 -384.922971 -384.915631 -384.914687 -384.954911 28.243 -1700.832397 -1712.224195 -1722.300734 -1580.491231 16773 gdb_16774 OCC1CC2CN2C1 3.97797 1.485510 1.366030 2.2412 69.97 -0.2248 0.0682 0.2930 974.3062 0.167534 -365.035723 -365.028178 -365.027234 -365.067579 29.059 -1759.314353 -1771.466065 -1782.135600 -1632.182912 16774 gdb_16775 OCC1CC2NC2C1 3.85833 1.507120 1.405860 2.9178 70.17 -0.2389 0.0730 0.3119 963.3227 0.167633 -365.044548 -365.036910 -365.035966 -365.076493 29.381 -1764.852120 -1776.945473 -1787.615009 -1637.776527 16775 gdb_16776 OCC1CC2OC2C1 3.90221 1.558460 1.451850 0.9114 66.53 -0.2522 0.0817 0.3338 928.6073 0.154863 -384.930450 -384.922986 -384.922041 -384.962158 28.489 -1705.525536 -1716.839524 -1726.915436 -1585.038788 16776 gdb_16777 OCC1OC2CC2O1 3.74315 1.843970 1.761630 0.7612 60.19 -0.2292 0.0710 0.3002 816.6188 0.129611 -420.840579 -420.832916 -420.831972 -420.873493 27.442 -1512.797442 -1522.208822 -1531.099370 -1406.182408 16777 gdb_16778 N=C1NC(=N)C2OC12 3.79382 2.143100 1.483430 2.5689 63.02 -0.2553 -0.0264 0.2289 797.5235 0.097638 -394.777541 -394.771284 -394.770340 -394.807894 24.132 -1300.779721 -1308.407093 -1315.518653 -1212.201806 16778 gdb_16779 N=C1NC(=O)C2CC12 3.60493 2.141090 1.472150 0.9822 64.45 -0.2570 -0.0173 0.2397 814.7906 0.109950 -378.766469 -378.760198 -378.759254 -378.796834 24.534 -1442.436113 -1450.943880 -1458.648436 -1347.488354 16779 gdb_16780 N=C1NC(=O)C2CN12 3.86246 2.160070 1.507740 1.4617 60.81 -0.2618 -0.0239 0.2380 784.7826 0.097991 -394.802015 -394.795882 -394.794938 -394.832284 23.629 -1316.137377 -1323.842560 -1330.954119 -1227.506750 16780 gdb_16781 N=C1NC(=O)C2NC12 3.70239 2.153560 1.479810 1.4615 61.06 -0.2555 -0.0251 0.2304 795.8323 0.098335 -394.799320 -394.793158 -394.792214 -394.829611 23.816 -1314.446240 -1322.133225 -1329.244785 -1225.829419 16781 gdb_16782 N=C1NC(=O)C2OC12 3.78903 2.159750 1.490280 1.6090 57.30 -0.2690 -0.0410 0.2281 777.8767 0.085507 -414.678067 -414.671985 -414.671041 -414.708340 23.076 -1250.629830 -1257.478463 -1263.997026 -1168.739278 16782 gdb_16783 N=C1NC(=O)N2CC12 3.86999 2.162900 1.509170 2.1392 60.80 -0.2681 -0.0210 0.2471 784.5964 0.098123 -394.806237 -394.800098 -394.799154 -394.836519 23.591 -1318.786720 -1326.488138 -1333.599697 -1230.164251 16783 gdb_16784 N=C1OC(=O)C2CC12 3.56853 2.247670 1.517950 2.8373 60.07 -0.2777 -0.0259 0.2518 786.3329 0.097232 -398.642158 -398.636063 -398.635119 -398.672436 23.403 -1376.700780 -1384.430436 -1391.541996 -1288.435992 16784 gdb_16785 N=C1OC(=O)C2NC12 3.65779 2.262970 1.525640 3.4298 56.64 -0.2734 -0.0348 0.2386 767.6077 0.085552 -414.673596 -414.667604 -414.666659 -414.703812 22.702 -1247.824237 -1254.729346 -1261.247282 -1165.897917 16785 gdb_16786 N=C1OC(=O)C2OC12 3.74501 2.269020 1.537340 2.1739 52.92 -0.2900 -0.0516 0.2384 749.5702 0.072740 -434.551552 -434.545650 -434.544706 -434.581740 21.933 -1183.511467 -1189.584499 -1195.510067 -1108.305141 16786 gdb_16787 N=C1OC(=O)N2CC12 3.82873 2.264560 1.552870 2.6253 56.42 -0.2896 -0.0305 0.2591 757.7940 0.085371 -414.680097 -414.674134 -414.673190 -414.710303 22.447 -1251.903673 -1258.826980 -1265.345543 -1169.971078 16787 gdb_16788 O=C1CC(=O)C2CC12 3.47760 2.051090 1.455850 2.7406 62.30 -0.2443 -0.0302 0.2141 825.3072 0.107606 -382.578612 -382.572146 -382.571202 -382.609329 24.893 -1485.429265 -1493.815295 -1501.519850 -1391.062579 16788 gdb_16789 O=C1CC(=O)C2NC12 3.50945 2.086160 1.483730 2.9727 58.88 -0.2508 -0.0370 0.2138 801.3873 0.095915 -398.612764 -398.606379 -398.605434 -398.643449 24.229 -1358.255781 -1365.803459 -1372.914391 -1270.246388 16789 gdb_16790 O=C1CC(=O)C2OC12 3.62433 2.081190 1.492000 1.2277 54.99 -0.2625 -0.0504 0.2121 783.9302 0.083104 -418.491235 -418.484925 -418.483981 -418.521952 23.449 -1294.266178 -1300.972367 -1307.490930 -1213.014430 16790 gdb_16791 O=C1CC(=O)N2CC12 3.86302 2.037000 1.462250 1.7793 58.30 -0.2550 -0.0473 0.2076 800.5173 0.095380 -398.618156 -398.611660 -398.610715 -398.649402 24.135 -1361.639309 -1369.117334 -1376.228266 -1273.981949 16791 gdb_16792 O=C1NC(=O)C2CC12 3.61717 2.154250 1.480410 2.1987 58.91 -0.2615 -0.0308 0.2307 794.5805 0.097769 -398.668371 -398.662261 -398.661317 -398.698660 23.519 -1393.149674 -1400.869917 -1407.981476 -1304.891788 16792 gdb_16793 O=C1NC(=O)C2NC12 3.70586 2.168300 1.487280 2.7530 55.49 -0.2666 -0.0394 0.2273 776.1418 0.086090 -414.699747 -414.693729 -414.692785 -414.729985 22.838 -1264.234225 -1271.123018 -1277.641582 -1182.321710 16793 gdb_16794 O=C1NC(=O)C2OC12 3.78549 2.175350 1.497010 1.5395 51.73 -0.2802 -0.0563 0.2240 758.6724 0.073236 -434.576995 -434.571052 -434.570108 -434.607222 22.121 -1199.477178 -1205.524483 -1211.450050 -1124.295325 16794 gdb_16795 O=C1NC(=O)N2CC12 3.87798 2.176660 1.516940 1.8302 55.38 -0.2718 -0.0361 0.2357 764.6604 0.085955 -414.707494 -414.701526 -414.700582 -414.737686 22.545 -1269.095537 -1276.015706 -1282.534270 -1187.154157 16795 gdb_16796 CC1=CC(=O)C2CC12 3.60026 1.938490 1.381610 4.1579 72.13 -0.2328 -0.0433 0.1895 896.6851 0.131216 -346.633943 -346.626942 -346.625998 -346.664978 26.937 -1656.483198 -1666.311244 -1675.201791 -1549.201122 16796 gdb_16797 CC1=CC(=O)C2NC12 3.67655 1.951040 1.386940 4.3799 68.61 -0.2314 -0.0510 0.1804 878.5934 0.119614 -362.666693 -362.659765 -362.658821 -362.697724 26.242 -1528.429946 -1537.414620 -1545.712172 -1427.522734 16797 gdb_16798 CC1=CC(=O)C2OC12 3.74588 1.956390 1.393790 4.0216 64.44 -0.2419 -0.0657 0.1762 861.5665 0.106773 -382.545447 -382.538583 -382.537639 -382.576482 25.563 -1464.617929 -1472.754210 -1480.458766 -1370.450791 16798 gdb_16799 CC1=CC(=O)N2CC12 3.85556 1.958950 1.415730 4.9909 68.42 -0.2473 -0.0471 0.2001 866.2581 0.119534 -362.680186 -362.673313 -362.672369 -362.711175 25.930 -1536.896925 -1545.916112 -1554.213664 -1435.963358 16799 gdb_16800 NC1=CC(=O)C2CC12 3.65290 1.989570 1.403620 5.9141 69.95 -0.2155 -0.0175 0.1980 858.6170 0.120740 -362.692043 -362.685280 -362.684335 -362.722621 26.825 -1544.337300 -1553.425512 -1561.722436 -1443.145826 16800 gdb_16801 NC1=CC(=O)C2NC12 3.72904 2.003030 1.408460 5.9305 66.62 -0.2186 -0.0260 0.1927 840.7082 0.109223 -378.724692 -378.718056 -378.717112 -378.755211 26.021 -1416.220670 -1424.499396 -1432.203951 -1321.369547 16801 gdb_16802 NC1=CC(=O)C2OC12 3.80564 2.009640 1.416800 5.7875 62.64 -0.2259 -0.0400 0.1859 823.0068 0.096343 -398.604144 -398.597551 -398.596607 -398.634672 25.404 -1352.846653 -1360.263809 -1367.375369 -1264.738742 16802 gdb_16803 NC1=CC(=O)N2CC12 3.91294 2.013500 1.440000 6.7651 66.11 -0.2272 -0.0217 0.2055 827.4754 0.109000 -378.737214 -378.730596 -378.729652 -378.767679 25.865 -1424.078337 -1432.368359 -1440.072914 -1329.193329 16803 gdb_16804 CC1=CC(O)C2CC12 3.47757 1.835710 1.389320 2.0472 73.13 -0.2259 0.0146 0.2405 934.2991 0.154340 -347.803438 -347.795831 -347.794887 -347.834921 29.643 -1762.500216 -1773.725097 -1783.801637 -1642.128302 16804 gdb_16805 CC1=CC(O)C2NC12 3.59164 1.877800 1.438750 2.7985 69.49 -0.2301 0.0095 0.2396 900.0686 0.143366 -363.844317 -363.837024 -363.836080 -363.875580 28.381 -1639.547985 -1650.080724 -1659.564267 -1525.415393 16805 gdb_16806 CC1=CC(O)C2OC12 3.67558 1.881060 1.445180 2.4173 65.48 -0.2438 -0.0050 0.2388 883.3257 0.130466 -383.725580 -383.718316 -383.717372 -383.756886 27.770 -1577.310387 -1586.972771 -1595.863319 -1469.942343 16806 gdb_16807 CC1C=C(C)C2CC12 3.41066 1.813520 1.371120 0.2817 80.82 -0.2167 0.0291 0.2458 985.3282 0.177747 -311.879246 -311.871387 -311.870443 -311.910894 30.884 -1946.403651 -1959.248133 -1970.510664 -1813.020338 16807 gdb_16808 CC1C=C(C)C2NC12 3.49665 1.836930 1.395170 1.4833 77.41 -0.2234 0.0226 0.2460 959.5193 0.166407 -327.918411 -327.910683 -327.909739 -327.949991 30.033 -1822.375870 -1834.413375 -1845.082910 -1695.327260 16808 gdb_16809 CC1C=C(C)C2OC12 3.58360 1.844320 1.408020 1.7401 73.27 -0.2339 0.0093 0.2432 939.6372 0.153605 -347.802188 -347.794527 -347.793583 -347.833781 29.314 -1761.715830 -1772.906825 -1782.983365 -1641.412942 16809 gdb_16810 CC1N=C(N)C2OC12 3.60126 2.006000 1.482880 1.8976 66.16 -0.2308 0.0143 0.2451 863.2804 0.131788 -379.918422 -379.911286 -379.910342 -379.949377 27.811 -1537.445368 -1547.187445 -1556.077993 -1429.496877 16810 gdb_16811 CC1CC(=O)C2CC12 3.53684 1.849000 1.386000 3.2471 71.48 -0.2339 -0.0072 0.2266 923.8011 0.154892 -347.833100 -347.825840 -347.824896 -347.864392 28.467 -1781.113388 -1792.556015 -1802.632554 -1660.621620 16811 gdb_16812 CC1CC(=O)C2CN12 3.75646 1.877980 1.425470 2.5212 68.13 -0.2399 -0.0218 0.2182 889.3832 0.142965 -363.867959 -363.860858 -363.859913 -363.899074 27.648 -1654.383553 -1665.036773 -1674.519689 -1540.158090 16812 gdb_16813 CC1CC(=O)C2NC12 3.67028 1.863220 1.405090 3.4127 68.05 -0.2312 -0.0154 0.2159 899.6034 0.143343 -363.871768 -363.864597 -363.863652 -363.903045 27.736 -1656.773735 -1667.383029 -1676.865945 -1542.649928 16813 gdb_16814 CC1CC(=O)C2OC12 3.77453 1.870270 1.418810 3.0158 64.23 -0.2424 -0.0293 0.2130 880.0161 0.130521 -383.753559 -383.746456 -383.745511 -383.784884 26.957 -1594.867462 -1604.630874 -1613.520794 -1487.511340 16814 gdb_16815 CC1CC(=O)N2CC12 3.70001 1.883860 1.429810 4.1686 67.50 -0.2478 -0.0074 0.2404 891.2658 0.143081 -363.875586 -363.868399 -363.867455 -363.907011 27.562 -1659.169564 -1669.768819 -1679.252362 -1545.138629 16815 gdb_16816 CC1NC(=O)C2CC12 3.52025 1.968450 1.447610 3.9410 68.29 -0.2359 0.0298 0.2657 883.6757 0.144116 -363.902606 -363.895476 -363.894531 -363.933761 27.777 -1676.124857 -1686.759880 -1696.242796 -1561.924494 16816 gdb_16817 CC1NC(=O)C2NC12 3.58349 2.006070 1.482990 4.2656 64.94 -0.2319 0.0222 0.2542 855.9073 0.132596 -379.939646 -379.932626 -379.931682 -379.970734 27.052 -1550.763619 -1560.578487 -1569.469035 -1442.898587 16817 gdb_16818 CC1NC(=O)C2OC12 3.66611 2.019740 1.501490 4.1439 61.11 -0.2437 0.0069 0.2506 835.2653 0.119796 -399.821062 -399.814126 -399.813182 -399.852124 26.290 -1488.622030 -1497.601057 -1505.898608 -1387.478247 16818 gdb_16819 CC1NC(=O)N2CC12 3.66746 2.010980 1.500220 4.9721 64.62 -0.2532 0.0341 0.2874 850.1972 0.132236 -379.943246 -379.936175 -379.935231 -379.974482 26.927 -1553.022652 -1562.805517 -1571.696064 -1445.250491 16819 gdb_16820 CC1OC(=N)C2CC12 3.47465 2.052470 1.482390 3.3392 69.74 -0.2510 0.0279 0.2789 874.0417 0.143770 -363.879313 -363.872278 -363.871334 -363.910360 27.451 -1661.508290 -1672.202926 -1681.686469 -1547.240156 16820 gdb_16821 CC1OC(=N)C2NC12 3.56959 2.079610 1.509100 3.7107 66.50 -0.2474 0.0181 0.2655 848.8032 0.132298 -379.916605 -379.909712 -379.908767 -379.947554 26.638 -1536.305184 -1546.199746 -1555.089666 -1428.352929 16821 gdb_16822 CC1OC(=N)C2OC12 3.66314 2.090180 1.526530 3.3614 62.71 -0.2641 0.0035 0.2676 828.5073 0.119512 -399.798334 -399.791535 -399.790591 -399.829252 25.849 -1474.360006 -1483.425001 -1491.722552 -1373.125861 16822 gdb_16823 CC1OC(=N)N2CC12 3.62714 2.088900 1.531920 4.2912 65.91 -0.2543 0.0300 0.2843 841.9825 0.131916 -379.916239 -379.909319 -379.908375 -379.947310 26.491 -1536.075516 -1545.953135 -1554.843683 -1428.199816 16823 gdb_16824 CC1OC(=O)C2CC12 3.49252 2.060070 1.493080 4.5476 64.35 -0.2607 0.0117 0.2724 853.5229 0.131645 -383.781156 -383.774272 -383.773328 -383.812122 26.466 -1612.184828 -1622.085665 -1630.976212 -1504.603430 16824 gdb_16825 CC1OC(=O)C2NC12 3.57940 2.089260 1.519780 5.0902 61.06 -0.2512 0.0013 0.2525 828.6289 0.120126 -399.817047 -399.810303 -399.809358 -399.847908 25.687 -1486.102582 -1495.202090 -1503.499014 -1384.832669 16825 gdb_16826 CC1OC(=O)C2OC12 3.67066 2.100220 1.536750 4.3079 57.31 -0.2652 -0.0144 0.2508 808.6984 0.107324 -419.697521 -419.690865 -419.689921 -419.728355 24.910 -1423.369880 -1431.636056 -1439.340611 -1328.820589 16826 gdb_16827 CC1OC(=O)N2CC12 3.62814 2.105730 1.547470 5.1078 60.63 -0.2748 0.0150 0.2898 820.9746 0.119863 -399.820622 -399.813858 -399.812914 -399.851584 25.475 -1488.345926 -1497.432884 -1505.730436 -1387.139392 16827 gdb_16828 CN1CC(=O)C2CC12 3.64522 1.943700 1.431810 3.2173 68.73 -0.2167 -0.0142 0.2026 884.5373 0.142751 -363.862743 -363.855546 -363.854602 -363.893995 27.682 -1651.110466 -1661.703445 -1671.186989 -1536.970971 16828 gdb_16829 OC1CC(=O)C2CC12 3.63678 1.878480 1.407030 2.4114 64.51 -0.2384 -0.0114 0.2270 871.5214 0.131392 -383.756413 -383.749410 -383.748466 -383.787547 27.209 -1596.658372 -1606.484536 -1615.375083 -1489.182396 16829 gdb_16830 OC1CC(=O)C2NC12 3.77957 1.889030 1.430090 2.8987 60.55 -0.2418 -0.0234 0.2184 846.1165 0.120112 -399.796457 -399.789654 -399.788710 -399.827558 26.228 -1473.182172 -1482.244656 -1490.542208 -1372.062861 16830 gdb_16831 OC1CC(=O)C2OC12 3.84574 1.897160 1.431780 2.8128 57.31 -0.2479 -0.0337 0.2142 832.1889 0.106904 -419.673806 -419.666967 -419.666022 -419.704869 25.752 -1408.488504 -1416.639846 -1424.343774 -1314.082912 16831 gdb_16832 OC1CC(=O)N2CC12 3.26124 2.173870 1.650290 3.9472 60.59 -0.2480 -0.0060 0.2421 794.8318 0.119644 -399.798339 -399.791479 -399.790535 -399.829602 26.102 -1474.363143 -1483.389860 -1491.687412 -1373.345490 16832 gdb_16833 CC1CC(C)C2CC12 3.35900 1.721000 1.358270 0.2757 81.05 -0.2603 0.0862 0.3465 1020.5581 0.201802 -313.084040 -313.075981 -313.075037 -313.115870 32.155 -2074.571109 -2089.067195 -2101.515718 -1927.931041 16833 gdb_16834 CC1CC(C)C2OC12 3.56225 1.750960 1.400970 1.7939 73.98 -0.2537 0.0903 0.3441 972.4783 0.177663 -349.012073 -349.004182 -349.003238 -349.043950 30.566 -1893.077936 -1905.901710 -1917.164242 -1759.582299 16834 gdb_16835 CC1CC(O)C2CC12 3.43451 1.745670 1.376450 1.4677 73.91 -0.2526 0.0764 0.3290 968.3334 0.178359 -349.007255 -348.999443 -348.998499 -349.038938 30.904 -1890.054598 -1902.927945 -1914.190477 -1756.437224 16835 gdb_16836 CC1CC(O)C2CN12 3.60872 1.779760 1.421230 2.0845 70.37 -0.2284 0.0682 0.2966 932.0507 0.166641 -365.043942 -365.036283 -365.035339 -365.075491 30.026 -1764.471849 -1776.552025 -1787.221561 -1637.147763 16836 gdb_16837 CC1CC(O)C2NC12 3.54021 1.769360 1.415000 2.2922 70.08 -0.2360 0.0725 0.3086 937.2771 0.167403 -365.052732 -365.045168 -365.044224 -365.084324 29.788 -1769.987653 -1782.127443 -1792.796978 -1642.690550 16837 gdb_16838 CC1CC(O)C2OC12 3.63319 1.772500 1.421310 1.8764 66.37 -0.2515 0.0777 0.3292 920.3496 0.154437 -384.935763 -384.928225 -384.927280 -384.967424 29.137 -1708.859492 -1720.127043 -1730.202955 -1588.343251 16838 gdb_16839 CC1OC(C)C2CC12 3.30194 1.914170 1.468550 1.3250 74.61 -0.2467 0.0906 0.3374 943.8685 0.177693 -349.012278 -349.004486 -349.003542 -349.043892 30.607 -1893.206576 -1906.092473 -1917.355005 -1759.545904 16839 gdb_16840 CC1OC(C)C2NC12 3.32754 1.964600 1.516430 2.6018 71.47 -0.2367 0.0755 0.3121 912.6824 0.166197 -365.051680 -365.043987 -365.043042 -365.083317 29.808 -1769.327514 -1781.386354 -1792.055262 -1642.058649 16840 gdb_16841 CC1OC(C)C2OC12 3.39271 1.981990 1.538110 1.9283 67.64 -0.2521 0.0900 0.3421 891.1243 0.153359 -384.935279 -384.927652 -384.926708 -384.966955 29.042 -1708.555777 -1719.767481 -1729.844020 -1588.048949 16841 gdb_16842 OC1CC(O)C2CC12 3.51704 1.769110 1.393380 2.4922 66.87 -0.2475 0.0712 0.3187 916.9575 0.154867 -384.930170 -384.922601 -384.921657 -384.961700 29.672 -1705.349834 -1716.597933 -1726.674472 -1584.751389 16842 gdb_16843 OC1CC(O)C2NC12 3.60766 1.794650 1.439970 2.2552 62.48 -0.2465 0.0653 0.3118 883.7566 0.144140 -400.977598 -400.970355 -400.969411 -401.009063 28.363 -1586.507159 -1597.070646 -1606.554189 -1472.245301 16843 gdb_16844 OC1CC(O)C2OC12 3.71523 1.789330 1.436410 0.8479 58.89 -0.2597 0.0687 0.3284 870.2538 0.131090 -420.859040 -420.851824 -420.850880 -420.890508 27.774 -1524.381886 -1534.073762 -1542.964310 -1416.859474 16844 gdb_16845 N=C1OC2CC2C=C1 4.14401 2.064300 1.548260 4.1297 69.65 -0.2363 -0.0358 0.2005 810.9622 0.121075 -362.662501 -362.656176 -362.655232 -362.693013 24.926 -1525.799429 -1535.162490 -1543.460042 -1424.566539 16845 gdb_16846 O=C1CC2CC2C=C1 3.85368 1.970180 1.505260 3.7523 71.37 -0.2343 -0.0486 0.1857 843.0461 0.132559 -346.630088 -346.623576 -346.622632 -346.660756 25.709 -1654.064151 -1664.199049 -1673.089596 -1546.551779 16846 gdb_16847 O=C1CC2CN2C=C1 4.43388 1.883680 1.426300 3.5696 69.25 -0.2328 -0.0482 0.1846 842.5321 0.120699 -362.665461 -362.658950 -362.658006 -362.696590 24.874 -1527.656855 -1536.903200 -1545.200752 -1426.811139 16847 gdb_16848 O=C1CC2NC2C=C1 3.88787 2.017130 1.522590 4.5641 67.68 -0.2374 -0.0525 0.1849 819.7610 0.121080 -362.669279 -362.662891 -362.661946 -362.699913 24.900 -1530.052685 -1539.376213 -1547.673137 -1428.896351 16848 gdb_16849 O=C1CC2OC2C=C1 3.93681 2.040700 1.533330 3.5623 63.57 -0.2471 -0.0656 0.1815 799.9109 0.108194 -382.551624 -382.545312 -382.544367 -382.582245 24.186 -1468.494052 -1476.976718 -1484.680646 -1374.067125 16849 gdb_16850 O=C1CN2CC2C=C1 3.94663 2.038440 1.544390 3.1815 68.34 -0.2225 -0.0586 0.1640 810.7765 0.120624 -362.661913 -362.655521 -362.654577 -362.692479 24.870 -1525.430453 -1534.751472 -1543.049024 -1424.231449 16850 gdb_16851 O=C1NC2CC2C=C1 4.16639 1.989520 1.498590 4.2538 67.45 -0.2361 -0.0319 0.2042 822.6448 0.121645 -362.695512 -362.689138 -362.688193 -362.725941 25.193 -1546.514128 -1555.846442 -1564.143366 -1445.229156 16851 gdb_16852 O=C1OC2CC2C=C1 4.19037 2.063130 1.546970 4.8697 63.87 -0.2595 -0.0477 0.2118 793.1692 0.108801 -382.567283 -382.561112 -382.560167 -382.597607 24.011 -1478.320215 -1486.891361 -1494.595289 -1383.706918 16852 gdb_16853 N=C1CC2CC2CO1 3.66832 2.025380 1.608540 3.2911 68.93 -0.2517 0.0311 0.2828 834.7162 0.144790 -363.869737 -363.863003 -363.862058 -363.900634 26.454 -1655.499264 -1666.382780 -1675.865696 -1541.137004 16853 gdb_16854 N=C1CC2NC2CO1 4.31424 1.861140 1.425370 3.4354 65.51 -0.2520 0.0313 0.2832 857.9742 0.133593 -379.908692 -379.902175 -379.901231 -379.939370 25.577 -1531.339706 -1541.470211 -1550.360758 -1423.217395 16854 gdb_16855 N=C1CC2OC2CO1 4.32448 1.877100 1.428770 2.1331 61.54 -0.2599 0.0227 0.2826 839.9086 0.120563 -399.790208 -399.783703 -399.782759 -399.821035 24.931 -1469.260868 -1478.510350 -1486.807902 -1367.969620 16855 gdb_16856 N=C1CCC2CC2O1 3.93084 1.940890 1.451570 3.2252 69.25 -0.2490 0.0320 0.2810 871.2564 0.144614 -363.867645 -363.860919 -363.859975 -363.898625 26.521 -1654.186515 -1665.075051 -1674.558595 -1539.876338 16856 gdb_16857 N=C1CN2CC2CO1 3.74755 2.097320 1.656210 2.8802 65.75 -0.2391 0.0219 0.2610 801.4934 0.132994 -379.902737 -379.896166 -379.895222 -379.933426 25.563 -1527.602890 -1537.699509 -1546.590057 -1419.487481 16857 gdb_16858 N=C1CNC2CC2O1 4.14082 1.970450 1.474430 3.4313 66.25 -0.2271 0.0307 0.2578 843.9987 0.132955 -379.902732 -379.896109 -379.895165 -379.933487 26.094 -1527.599752 -1537.663741 -1546.554289 -1419.525759 16858 gdb_16859 N=C1COC2CC2O1 4.20683 2.007580 1.503320 2.9342 62.63 -0.2510 0.0201 0.2711 819.4670 0.120232 -399.780378 -399.773897 -399.772952 -399.811100 25.087 -1463.092454 -1472.356997 -1480.653921 -1361.735318 16859 gdb_16860 N=C1OCC2CC2O1 4.08885 2.076320 1.623600 4.4928 62.31 -0.2426 0.0454 0.2881 792.6125 0.120721 -399.792726 -399.786277 -399.785333 -399.823520 24.888 -1470.840935 -1480.125559 -1488.423110 -1369.528980 16860 gdb_16861 O=C1CC2CC2CN1 4.19419 1.794920 1.376210 3.8413 67.46 -0.2302 0.0364 0.2666 893.4633 0.145203 -363.894246 -363.887399 -363.886455 -363.925289 26.847 -1670.878882 -1681.691490 -1691.175033 -1556.608238 16861 gdb_16862 O=C1CC2CC2CO1 3.72803 2.014550 1.595970 4.4079 63.94 -0.2614 0.0146 0.2759 820.1159 0.132511 -383.771460 -383.764846 -383.763902 -383.802303 25.583 -1606.100500 -1616.170765 -1625.061312 -1498.441919 16862 gdb_16863 O=C1CC2NC2CN1 4.20167 1.826720 1.380820 4.1142 64.24 -0.2340 0.0353 0.2694 871.8411 0.133801 -379.936737 -379.929954 -379.929010 -379.968134 25.979 -1548.938196 -1558.901783 -1567.792331 -1441.267064 16863 gdb_16864 O=C1CC2NC2CO1 4.35831 1.855690 1.423120 4.5075 60.36 -0.2569 0.0151 0.2721 840.8234 0.121239 -399.809863 -399.803445 -399.802501 -399.840543 24.737 -1481.594557 -1490.898633 -1499.196185 -1380.211066 16864 gdb_16865 O=C1CC2OC2CN1 3.79996 2.009720 1.522840 4.0982 61.05 -0.2439 0.0313 0.2752 818.4397 0.121035 -399.824879 -399.818222 -399.817278 -399.855966 25.132 -1491.017232 -1500.171334 -1508.468885 -1389.889137 16865 gdb_16866 O=C1CC2OC2CO1 4.35349 1.873350 1.425050 2.9421 56.54 -0.2652 0.0066 0.2717 823.5368 0.108239 -419.691096 -419.684689 -419.683745 -419.721960 24.077 -1419.338134 -1427.760560 -1435.465116 -1324.807668 16866 gdb_16867 O=C1CCC2CC2C1 3.32444 1.973370 1.515730 3.0000 70.63 -0.2349 -0.0109 0.2240 880.3519 0.155961 -347.826770 -347.819731 -347.818787 -347.858335 27.387 -1777.141256 -1788.722562 -1798.799102 -1656.820798 16867 gdb_16868 O=C1CCC2CC2N1 3.94447 1.872430 1.415000 3.7728 68.21 -0.2336 0.0354 0.2691 881.8382 0.145309 -363.898593 -363.891842 -363.890897 -363.929522 26.691 -1673.606664 -1684.479512 -1693.962428 -1559.264484 16868 gdb_16869 O=C1CCC2CC2O1 3.96985 1.938660 1.451970 4.3587 64.13 -0.2555 0.0151 0.2707 853.5475 0.132364 -383.768958 -383.762373 -383.761429 -383.799794 25.637 -1604.530473 -1614.618935 -1623.509483 -1496.867499 16869 gdb_16870 O=C1CCC2CN2C1 4.01819 1.841250 1.386960 3.2110 67.77 -0.2324 -0.0164 0.2161 888.0346 0.143685 -363.859330 -363.852512 -363.851568 -363.890424 26.688 -1648.968778 -1659.799583 -1669.283127 -1534.730137 16870 gdb_16871 O=C1CCC2NC2C1 3.98081 1.793040 1.353710 3.2947 67.33 -0.2332 -0.0096 0.2236 900.6000 0.144175 -363.869140 -363.862273 -363.861329 -363.900502 26.794 -1655.124641 -1665.924698 -1675.408242 -1541.054172 16871 gdb_16872 O=C1CCC2OC2C1 3.39148 2.055780 1.553490 3.7157 63.83 -0.2431 -0.0154 0.2277 834.0833 0.131743 -383.755521 -383.748738 -383.747794 -383.786791 25.806 -1596.098634 -1606.062850 -1614.953397 -1488.707999 16872 gdb_16873 O=C1CCN2CC2C1 3.51405 1.978100 1.540020 1.5843 67.54 -0.2316 -0.0185 0.2131 852.4864 0.143896 -363.858949 -363.852002 -363.851058 -363.890664 26.564 -1648.729697 -1659.479553 -1668.963097 -1534.880739 16873 gdb_16874 O=C1CN2CC2CN1 4.27883 1.866040 1.416680 4.3118 64.64 -0.2354 0.0262 0.2616 858.8032 0.133246 -379.926024 -379.919328 -379.918384 -379.956881 25.961 -1542.215692 -1552.233873 -1561.124420 -1434.205705 16874 gdb_16875 O=C1CN2CC2CO1 3.82105 2.079660 1.638150 3.4980 60.68 -0.2391 0.0046 0.2437 788.2101 0.120693 -399.803886 -399.797424 -399.796480 -399.834559 24.711 -1477.843936 -1487.120401 -1495.417953 -1376.456052 16875 gdb_16876 O=C1CNC2CC2C1 4.11362 1.822780 1.394830 2.9841 67.91 -0.2215 -0.0088 0.2127 885.9743 0.144210 -363.865671 -363.858860 -363.857916 -363.896639 26.989 -1652.947812 -1663.783010 -1673.266554 -1538.630105 16876 gdb_16877 O=C1CNC2CC2N1 4.15262 1.899840 1.435620 3.9315 65.30 -0.2180 0.0345 0.2525 854.9288 0.133545 -379.933611 -379.926925 -379.925981 -379.964384 26.355 -1546.976602 -1557.001059 -1565.891606 -1438.913905 16877 gdb_16878 O=C1CNC2CC2O1 4.18441 1.967320 1.473630 4.6511 61.21 -0.2336 0.0134 0.2470 826.6218 0.120657 -399.803988 -399.797491 -399.796547 -399.834644 25.238 -1477.907942 -1487.162445 -1495.459996 -1376.509390 16878 gdb_16879 O=C1COC2CC2C1 4.18786 1.856660 1.420060 2.3499 64.08 -0.2298 -0.0174 0.2124 861.2951 0.131433 -383.742751 -383.736066 -383.735122 -383.773685 26.045 -1588.085344 -1598.111056 -1607.001603 -1480.483866 16879 gdb_16880 O=C1COC2CC2N1 4.21959 1.936640 1.463890 3.6145 61.57 -0.2332 0.0239 0.2571 829.9250 0.120813 -399.811024 -399.804478 -399.803534 -399.841744 25.372 -1482.323095 -1491.546850 -1499.844401 -1380.964704 16880 gdb_16881 O=C1COC2CC2O1 4.25350 2.003610 1.500270 3.6648 57.56 -0.2535 0.0024 0.2560 802.6741 0.107960 -419.680950 -419.674602 -419.673657 -419.711550 24.210 -1412.971428 -1421.430877 -1429.134805 -1318.275300 16881 gdb_16882 O=C1NC2CC2CO1 4.03610 2.027020 1.583420 4.9154 60.95 -0.2437 0.0462 0.2899 800.8403 0.121599 -399.830370 -399.823932 -399.822988 -399.860973 24.926 -1494.462884 -1503.754410 -1512.051961 -1393.031074 16882 gdb_16883 O=C1NCC2CC2N1 3.93564 1.991220 1.533830 3.9272 64.59 -0.2311 0.0592 0.2903 828.8769 0.134369 -379.957507 -379.950879 -379.949934 -379.988178 26.092 -1561.971557 -1572.032409 -1580.922329 -1453.844854 16883 gdb_16884 O=C1NCC2CC2O1 4.01181 2.039600 1.561980 4.9356 60.88 -0.2541 0.0488 0.3028 805.3192 0.121623 -399.829390 -399.822945 -399.822001 -399.860031 24.878 -1493.847925 -1503.135059 -1511.432610 -1392.439961 16884 gdb_16885 O=C1OCC2CC2O1 4.11970 2.078190 1.618550 5.3596 57.30 -0.2767 0.0327 0.3094 776.3778 0.108679 -419.700453 -419.694172 -419.693228 -419.731047 23.817 -1425.209736 -1433.711228 -1441.415783 -1330.509843 16885 gdb_16886 CC1=CC2CC2CC1 3.75258 1.766580 1.386640 0.2973 81.04 -0.2126 0.0294 0.2420 968.4947 0.179311 -311.883386 -311.876003 -311.875058 -311.914539 29.693 -1949.001538 -1962.144714 -1973.406618 -1815.307608 16886 gdb_16887 CC1=CC2CC2OC1 3.93198 1.836150 1.436180 1.0932 73.93 -0.2152 0.0209 0.2361 914.0588 0.154761 -347.795453 -347.788200 -347.787256 -347.826620 28.421 -1757.489557 -1768.936576 -1779.013115 -1636.919350 16887 gdb_16888 CC1=CC2NC2CC1 3.85304 1.788910 1.402790 1.1935 77.58 -0.2169 0.0223 0.2392 943.4571 0.167852 -327.925554 -327.918296 -327.917352 -327.956643 28.891 -1826.858167 -1839.190601 -1849.860136 -1699.501450 16888 gdb_16889 CC1=CC2OC2CC1 3.90514 1.807860 1.414800 1.8941 73.52 -0.2294 0.0078 0.2372 921.6576 0.155068 -347.810343 -347.803171 -347.802227 -347.841410 28.135 -1766.833166 -1778.331013 -1788.407553 -1646.200208 16889 gdb_16890 CC1=NC2CC2CO1 4.05781 1.937760 1.508780 1.6982 69.59 -0.2273 0.0249 0.2522 869.8860 0.143597 -363.871352 -363.864202 -363.863258 -363.902591 27.293 -1656.512691 -1667.135163 -1676.618707 -1542.365039 16890 gdb_16891 CC1=CCC2CC2C1 3.63361 1.793720 1.391900 0.2741 80.52 -0.2257 0.0350 0.2606 967.3394 0.179020 -311.883511 -311.876035 -311.875091 -311.914909 29.714 -1949.079977 -1962.164795 -1973.427326 -1815.539787 16891 gdb_16892 CC1=CCC2OC2C1 3.79686 1.821750 1.389910 1.8059 73.43 -0.2332 0.0299 0.2631 930.7568 0.154812 -347.811619 -347.804370 -347.803426 -347.842915 28.133 -1767.633867 -1779.083396 -1789.159936 -1647.144609 16892 gdb_16893 CC1=NCC2CC2O1 3.98251 1.940070 1.473430 1.6346 69.07 -0.2389 0.0347 0.2736 880.4411 0.143316 -363.869554 -363.862330 -363.861386 -363.901095 27.410 -1655.384430 -1665.960466 -1675.444010 -1541.426285 16893 gdb_16894 CC1CC2CC2C=C1 3.96168 1.714510 1.337320 0.3252 80.28 -0.2275 0.0233 0.2508 980.7213 0.179169 -311.875446 -311.868065 -311.867121 -311.906761 29.626 -1944.019117 -1957.163548 -1968.426080 -1810.426843 16894 gdb_16895 CC1CC2NC2C=C1 3.98994 1.741410 1.349840 1.5531 76.68 -0.2328 0.0154 0.2482 956.3804 0.167827 -327.915826 -327.908577 -327.907633 -327.947101 28.792 -1820.753759 -1833.091841 -1843.761377 -1693.513759 16895 gdb_16896 CC1CC2OC2C=C1 3.97755 1.767410 1.365630 2.0863 72.40 -0.2435 0.0022 0.2457 933.3293 0.155043 -347.799339 -347.792166 -347.791222 -347.830651 28.057 -1759.928057 -1771.425277 -1781.501816 -1639.448839 16896 gdb_16897 CC1OC2CC2C=C1 3.99333 1.880750 1.439650 1.1000 73.69 -0.2322 0.0141 0.2464 905.8063 0.154655 -347.795117 -347.787952 -347.787008 -347.826261 28.314 -1757.278714 -1768.780954 -1778.857493 -1636.694074 16897 gdb_16898 OC1CC2CC2C=C1 4.03715 1.742870 1.353650 1.3462 72.74 -0.2340 0.0181 0.2520 926.8098 0.155559 -347.798646 -347.791485 -347.790541 -347.829794 28.491 -1759.493193 -1770.997943 -1781.074482 -1638.911063 16898 gdb_16899 OC1CC2NC2C=C1 4.08151 1.767680 1.364470 2.5132 69.16 -0.2387 0.0100 0.2486 903.3705 0.144159 -363.838406 -363.831377 -363.830432 -363.869489 27.673 -1635.838779 -1646.537180 -1656.020096 -1521.593236 16899 gdb_16900 OC1CC2OC2C=C1 4.07589 1.793000 1.379550 2.9042 64.94 -0.2488 -0.0038 0.2450 881.0389 0.131379 -383.721400 -383.714453 -383.713509 -383.752496 26.931 -1574.687400 -1584.548704 -1593.439251 -1467.187578 16900 gdb_16901 OC1CN2CC2C=C1 4.13644 1.809090 1.392230 1.7838 69.56 -0.2177 0.0100 0.2277 890.8370 0.143524 -363.831183 -363.824098 -363.823153 -363.862296 27.668 -1631.306282 -1641.969542 -1651.452458 -1517.079564 16901 gdb_16902 CC1CC2CC2CO1 3.74727 1.796820 1.415820 1.2328 74.41 -0.2437 0.0828 0.3265 949.0300 0.179063 -349.005457 -348.998033 -348.997089 -349.036850 29.486 -1888.926337 -1902.043157 -1913.305689 -1755.126985 16902 gdb_16903 CC1CC2NC2CO1 3.83723 1.809840 1.411270 2.4976 71.31 -0.2394 0.0717 0.3111 931.0155 0.167596 -365.046919 -365.039632 -365.038688 -365.078198 28.684 -1766.339944 -1778.653553 -1789.323088 -1638.846430 16903 gdb_16904 CC1CC2OC2CO1 3.87290 1.831680 1.424740 2.3848 67.46 -0.2541 0.0854 0.3395 908.9295 0.154758 -384.931615 -384.924425 -384.923480 -384.962836 27.927 -1706.256584 -1717.742509 -1727.818421 -1585.464239 16904 gdb_16905 CC1CCC2CC2C1 3.55679 1.693560 1.325640 0.2033 80.98 -0.2580 0.0809 0.3389 1020.0188 0.203015 -313.082677 -313.074982 -313.074038 -313.114231 31.089 -2073.715815 -2088.440313 -2100.888837 -1926.902554 16905 gdb_16906 CC1CCC2CC2O1 3.66538 1.820500 1.396110 1.3101 74.63 -0.2359 0.0857 0.3216 954.6323 0.178637 -349.003872 -348.996398 -348.995453 -349.035231 29.771 -1887.931735 -1901.017180 -1912.279084 -1754.111048 16906 gdb_16907 CC1CCC2OC2C1 3.63615 1.750990 1.363900 1.7962 73.95 -0.2567 0.0833 0.3400 967.9527 0.178955 -349.013629 -349.006191 -349.005247 -349.045021 29.457 -1894.054340 -1907.162376 -1918.424907 -1760.254361 16907 gdb_16908 CC1CN2CC2CO1 3.81572 1.855860 1.455710 0.5249 71.20 -0.2179 0.0891 0.3070 914.4933 0.167228 -365.037723 -365.030421 -365.029477 -365.069062 28.575 -1760.569371 -1772.873567 -1783.543103 -1633.113508 16908 gdb_16909 CC1COC2CC2C1 3.72594 1.756350 1.374850 1.3193 73.73 -0.2227 0.0794 0.3020 963.6071 0.178800 -348.996678 -348.989177 -348.988233 -349.028133 29.750 -1883.417435 -1896.485938 -1907.748469 -1749.656989 16909 gdb_16910 CC1COC2CC2O1 3.85532 1.882230 1.443280 0.5169 67.53 -0.2264 0.0832 0.3096 901.0459 0.154315 -384.915946 -384.908641 -384.907696 -384.947237 28.442 -1696.424146 -1707.837907 -1717.913819 -1575.675727 16910 gdb_16911 CC1OCC2CC2O1 3.88732 1.925390 1.485680 1.5967 67.62 -0.2467 0.0877 0.3344 887.1591 0.154828 -384.931767 -384.924603 -384.923658 -384.962900 28.033 -1706.351966 -1717.854206 -1727.930118 -1585.504400 16911 gdb_16912 OC1CCC2CC2C1 3.61215 1.724270 1.342660 1.4675 73.71 -0.2554 0.0746 0.3300 964.8642 0.179613 -349.007490 -349.000072 -348.999128 -349.038804 29.851 -1890.202063 -1903.322648 -1914.585180 -1756.353138 16912 gdb_16913 OC1CCC2CN2C1 3.67284 1.786160 1.381060 2.3716 70.55 -0.2171 0.0712 0.2882 929.5826 0.167600 -365.039465 -365.032102 -365.031158 -365.070830 29.073 -1761.662492 -1773.928410 -1784.597945 -1634.222944 16913 gdb_16914 OC1CCC2OC2C1 3.69904 1.783440 1.382270 2.5348 66.75 -0.2603 0.0741 0.3345 913.2889 0.155459 -384.937954 -384.930784 -384.929839 -384.969130 28.236 -1710.234364 -1721.732839 -1731.808751 -1589.413781 16914 gdb_16915 OC1CCN2CC2C1 3.80811 1.733350 1.365290 1.2274 70.67 -0.2213 0.0757 0.2969 935.7246 0.167698 -365.040876 -365.033574 -365.032629 -365.072114 29.024 -1762.547907 -1774.852103 -1785.521011 -1635.028665 16915 gdb_16916 OC1COC2CC2C1 3.78310 1.789030 1.394000 0.5452 66.49 -0.2261 0.0701 0.2963 909.2066 0.155397 -384.920032 -384.912829 -384.911885 -384.951209 28.494 -1698.988148 -1710.465915 -1720.542454 -1578.168192 16916 gdb_16917 N=C1OC2CC1C=C2 3.87162 2.266320 2.075290 2.9890 65.68 -0.2515 -0.0143 0.2371 715.0432 0.122299 -362.673146 -362.667516 -362.666572 -362.702635 23.367 -1532.479262 -1542.278443 -1550.575994 -1430.604431 16917 gdb_16918 N=C1OC2OC1C=C2 4.04672 2.332720 2.124410 2.5532 57.95 -0.2653 -0.0279 0.2374 675.4613 0.097876 -398.592070 -398.586623 -398.585679 -398.621468 22.048 -1345.270109 -1353.406391 -1360.517951 -1256.453113 16918 gdb_16919 O=C1CC2CC1C=C2 3.64644 2.209720 1.996400 2.8437 68.08 -0.2231 -0.0179 0.2052 742.7815 0.133368 -346.632353 -346.626467 -346.625523 -346.662117 24.380 -1655.485459 -1666.013177 -1674.903725 -1547.405819 16919 gdb_16920 O=C1CC2OC1C=C2 3.79499 2.272950 2.035290 2.6419 60.69 -0.2295 -0.0296 0.1999 703.9554 0.109036 -382.549058 -382.543352 -382.542408 -382.578740 23.049 -1466.883864 -1475.746801 -1483.451356 -1371.867706 16920 gdb_16921 O=C1NC2CC1C=C2 3.79510 2.249440 2.050870 3.5932 64.08 -0.2308 -0.0147 0.2161 716.2888 0.122585 -362.692861 -362.687179 -362.686235 -362.722351 23.661 -1544.850602 -1554.617152 -1562.914703 -1442.976398 16921 gdb_16922 O=C1OC2CC1C=C2 3.89639 2.274150 2.084380 4.2681 60.36 -0.2489 -0.0246 0.2242 697.2327 0.110118 -382.573991 -382.568506 -382.567562 -382.603408 22.418 -1482.529546 -1491.531162 -1499.235718 -1387.347098 16922 gdb_16923 O=C1OC2OC1C=C2 4.06615 2.341680 2.134140 3.6401 52.73 -0.2628 -0.0398 0.2230 658.0062 0.085656 -418.491224 -418.485917 -418.484973 -418.520555 21.118 -1294.259275 -1301.594856 -1308.113419 -1212.137800 16923 gdb_16924 N=C1OC2CC1CO2 3.84178 2.198670 2.016630 2.4089 60.88 -0.2629 0.0236 0.2865 724.0256 0.122365 -399.820153 -399.814410 -399.813465 -399.849901 23.163 -1488.051625 -1497.779269 -1506.076193 -1386.083295 16924 gdb_16925 N=C1OC2CCC1C2 3.60633 2.161890 1.970080 3.1713 68.17 -0.2518 0.0345 0.2863 767.8483 0.146382 -363.896860 -363.890833 -363.889889 -363.926796 24.779 -1672.519190 -1683.846355 -1693.329899 -1557.553894 16925 gdb_16926 N=C1OC2CCC1O2 3.78830 2.217290 2.003950 2.6548 60.51 -0.2638 0.0222 0.2860 728.6480 0.122278 -399.822038 -399.816225 -399.815281 -399.851878 23.298 -1489.234479 -1498.918198 -1507.215750 -1387.323880 16926 gdb_16927 N=C1OC2CNC1C2 3.71449 2.191580 1.990940 3.9362 64.85 -0.2354 0.0283 0.2637 745.4609 0.134757 -379.929013 -379.923072 -379.922127 -379.958867 24.277 -1544.091316 -1554.583266 -1563.473186 -1435.451938 16927 gdb_16928 N=C1OC2COC1C2 3.78553 2.219590 2.021190 3.4535 61.59 -0.2544 0.0182 0.2726 724.8931 0.122002 -399.809689 -399.803892 -399.802948 -399.839453 23.358 -1481.485371 -1491.179130 -1499.476681 -1379.527081 16928 gdb_16929 O=C1CC2CC1CO2 3.63250 2.122360 1.921570 2.3141 63.27 -0.2406 -0.0170 0.2236 755.7975 0.132918 -383.768835 -383.762732 -383.761787 -383.798976 24.475 -1604.453289 -1614.844211 -1623.734131 -1496.354196 16929 gdb_16930 O=C1CC2CCC1C2 3.42993 2.094300 1.876940 3.0200 70.12 -0.2303 -0.0075 0.2228 799.7210 0.157235 -347.850696 -347.844374 -347.843430 -347.880997 25.875 -1792.155036 -1804.186266 -1814.262806 -1671.041407 16930 gdb_16931 O=C1CC2CCC1O2 3.57042 2.151860 1.907610 2.6342 62.81 -0.2331 -0.0185 0.2145 760.6319 0.133028 -383.772271 -383.766128 -383.765184 -383.802514 24.527 -1606.609410 -1616.975231 -1625.865779 -1498.574323 16931 gdb_16932 O=C1CC2COC1C2 3.60959 2.144580 1.931460 3.6219 63.56 -0.2281 -0.0191 0.2090 755.6525 0.132948 -383.765643 -383.759540 -383.758596 -383.795770 24.462 -1602.450281 -1612.841202 -1621.731750 -1494.342402 16932 gdb_16933 O=C1CC2COC1O2 3.78050 2.208700 1.965910 3.2001 56.22 -0.2382 -0.0260 0.2122 716.0845 0.109097 -419.692481 -419.686623 -419.685679 -419.722471 22.873 -1420.207234 -1428.974162 -1436.678718 -1325.128326 16933 gdb_16934 O=C1CC2OCC1O2 3.78794 2.188610 1.959840 1.1208 55.89 -0.2462 -0.0291 0.2171 716.1579 0.108872 -419.693533 -419.687655 -419.686711 -419.723565 22.949 -1420.867374 -1429.621752 -1437.326307 -1325.814820 16934 gdb_16935 O=C1CN2CCC1C2 3.57182 2.150890 1.913680 2.2925 66.37 -0.2169 -0.0141 0.2028 769.9213 0.145831 -363.879261 -363.873146 -363.872201 -363.909361 24.895 -1661.475660 -1672.747604 -1682.230520 -1546.613275 16935 gdb_16936 O=C1NC2CCC1C2 3.55549 2.141030 1.950240 3.8403 66.81 -0.2321 0.0332 0.2653 768.6397 0.146641 -363.917786 -363.911695 -363.910751 -363.947736 25.097 -1685.650444 -1696.937448 -1706.420992 -1570.693933 16936 gdb_16937 O=C1NC2COC1C2 3.73879 2.194030 1.999810 4.3158 60.24 -0.2319 0.0179 0.2498 726.1766 0.122262 -399.830665 -399.824793 -399.823849 -399.860454 23.707 -1494.647999 -1504.294695 -1512.592247 -1392.705397 16937 gdb_16938 O=C1OC2CC1CO2 3.86647 2.205570 2.029390 3.9155 55.77 -0.2701 0.0050 0.2751 705.5634 0.110194 -419.720723 -419.715121 -419.714176 -419.750398 22.223 -1437.929343 -1446.856914 -1454.560842 -1342.652769 16938 gdb_16939 O=C1OC2CCC1C2 3.62512 2.171570 1.985100 4.4111 62.95 -0.2586 0.0172 0.2758 748.6959 0.134270 -383.798556 -383.792680 -383.791736 -383.828413 23.805 -1623.103484 -1633.636850 -1642.527398 -1514.826179 16939 gdb_16940 O=C1OC2CCC1O2 3.80353 2.228460 2.020630 3.7223 55.45 -0.2638 0.0038 0.2676 709.5193 0.110102 -419.722311 -419.716645 -419.715701 -419.752074 22.349 -1438.925828 -1447.813238 -1455.517793 -1343.704474 16940 gdb_16941 O=C1OC2CNC1C2 3.73167 2.201360 2.008060 5.1851 59.59 -0.2388 0.0114 0.2502 726.3209 0.122586 -399.830327 -399.824518 -399.823574 -399.860116 23.359 -1494.435901 -1504.122130 -1512.419682 -1392.493299 16941 gdb_16942 O=C1OC2COC1C2 3.80454 2.228160 2.037170 4.3610 56.35 -0.2529 0.0003 0.2533 706.1481 0.109863 -419.710186 -419.704530 -419.703586 -419.739885 22.415 -1431.317281 -1440.210966 -1447.915522 -1336.055767 16942 gdb_16943 CC1=CC2CC1C=C2 3.81820 2.023350 1.855800 0.3016 75.94 -0.2112 0.0045 0.2157 817.5113 0.156088 -310.666194 -310.659693 -310.658748 -310.696383 26.941 -1813.054224 -1824.973757 -1835.049669 -1692.126337 16943 gdb_16944 CC1=CC2OC1C=C2 3.97741 2.067220 1.893600 1.8788 67.90 -0.2121 -0.0109 0.2012 778.2996 0.131458 -346.579502 -346.573113 -346.572169 -346.609675 25.843 -1622.320981 -1632.533062 -1641.423609 -1514.497992 16944 gdb_16945 CC1=CC2CC1CO2 3.74920 1.978200 1.835700 1.7980 72.03 -0.2298 0.0173 0.2471 822.1763 0.156129 -347.809939 -347.803312 -347.802368 -347.840377 26.759 -1766.579652 -1778.419492 -1788.496031 -1645.551991 16945 gdb_16946 CC1=CC2CCC1C2 3.53891 1.954330 1.797090 0.2969 79.23 -0.2212 0.0317 0.2529 866.0691 0.180283 -311.892228 -311.885361 -311.884417 -311.922813 28.227 -1954.549973 -1968.016944 -1979.279475 -1820.499618 16946 gdb_16947 CC1=CC2CCC1O2 3.71212 1.994260 1.825890 1.7354 71.60 -0.2320 0.0213 0.2533 826.2728 0.156146 -347.813501 -347.806803 -347.805858 -347.844050 26.858 -1768.814839 -1780.610126 -1790.686038 -1647.856832 16947 gdb_16948 CC1=CC2COC1C2 3.69955 2.010050 1.847220 1.3496 72.31 -0.2308 0.0183 0.2491 821.0543 0.156105 -347.809943 -347.803296 -347.802352 -347.840405 26.786 -1766.582162 -1778.409452 -1788.485991 -1645.569561 16948 gdb_16949 CC1=CC2COC1O2 3.87833 2.066250 1.888010 1.7612 64.60 -0.2378 0.0083 0.2460 778.9727 0.131972 -383.734293 -383.727838 -383.726894 -383.764689 25.355 -1582.777873 -1592.947912 -1601.838459 -1474.838795 16949 gdb_16950 CC1=CC2OCC1O2 3.93192 2.023780 1.873390 2.1993 64.31 -0.2359 0.0071 0.2430 781.8011 0.131983 -383.733748 -383.727302 -383.726357 -383.764139 25.337 -1582.435881 -1592.611567 -1601.501487 -1474.493665 16950 gdb_16951 CC1CC2CC1C=C2 3.29726 2.139970 1.964520 0.2110 77.83 -0.2317 0.0231 0.2547 823.7618 0.180513 -311.884921 -311.878272 -311.877328 -311.915179 27.974 -1949.964765 -1963.568532 -1974.831064 -1815.709214 16951 gdb_16952 CC1CC2OC1C=C2 3.41893 2.199280 2.000470 1.5988 70.12 -0.2434 0.0118 0.2552 783.1444 0.156361 -347.805880 -347.799422 -347.798478 -347.836063 26.605 -1764.032593 -1775.978482 -1786.055021 -1642.844917 16952 gdb_16953 CC1OC2CC1C=C2 3.40933 2.249520 2.073830 1.3903 70.89 -0.2344 0.0092 0.2436 771.5924 0.156178 -347.806795 -347.800367 -347.799423 -347.836880 26.652 -1764.606764 -1776.571478 -1786.648017 -1643.357592 16953 gdb_16954 CC1OC2OC1C=C2 3.55389 2.310130 2.114010 1.7563 63.11 -0.2430 -0.0016 0.2413 731.3492 0.132038 -383.730742 -383.724525 -383.723581 -383.760724 25.224 -1580.549589 -1590.868974 -1599.759522 -1472.350722 16954 gdb_16955 OC1CC2CC1C=C2 3.32154 2.218370 2.026560 1.5691 70.42 -0.2354 0.0104 0.2458 770.7802 0.157149 -347.811109 -347.804791 -347.803847 -347.841112 26.631 -1767.313838 -1779.347578 -1789.424117 -1646.013210 16955 gdb_16956 OC1CC2OC1C=C2 3.46192 2.288410 2.064960 1.9354 63.09 -0.2412 0.0135 0.2547 731.1691 0.132625 -383.729300 -383.723018 -383.722074 -383.759385 25.493 -1579.644721 -1589.923318 -1598.813866 -1471.510488 16956 gdb_16957 CC1CC2CC1CO2 3.26524 2.057480 1.896580 1.6551 73.13 -0.2347 0.0807 0.3154 838.5941 0.180375 -349.022167 -349.015363 -349.014419 -349.052809 27.904 -1899.412012 -1912.917888 -1924.180420 -1765.141401 16957 gdb_16958 CC1CC2CCC1C2 3.10274 2.021650 1.845200 0.1134 79.98 -0.2803 0.0775 0.3577 884.3106 0.204554 -313.101343 -313.094318 -313.093374 -313.132134 29.346 -2085.428898 -2100.573827 -2113.022351 -1938.136848 16958 gdb_16959 CC1CC2CCC1O2 3.23171 2.067790 1.870890 1.4228 72.47 -0.2480 0.0773 0.3253 844.2647 0.180625 -349.027338 -349.020473 -349.019529 -349.058149 27.931 -1902.656861 -1916.124459 -1927.386991 -1768.492299 16959 gdb_16960 CC1CC2COC1C2 3.22286 2.134580 1.935710 1.5750 73.13 -0.2361 0.0811 0.3172 828.3393 0.180289 -349.024228 -349.017380 -349.016436 -349.054884 27.919 -1900.705308 -1914.183574 -1925.446106 -1766.443483 16960 gdb_16961 CC1CC2COC1O2 3.35700 2.192540 1.968820 1.7026 65.51 -0.2510 0.0830 0.3340 787.7213 0.156505 -384.953799 -384.947199 -384.946255 -384.984332 26.335 -1720.177244 -1732.033399 -1742.109939 -1598.953173 16961 gdb_16962 CC1CC2OCC1O2 3.39593 2.118380 1.932740 1.8738 65.51 -0.2491 0.0826 0.3318 796.9714 0.156570 -384.951843 -384.945252 -384.944307 -384.982425 26.327 -1718.949836 -1730.811639 -1740.887551 -1597.756513 16962 gdb_16963 CC1OC2CC1CO2 3.37572 2.176660 2.017730 2.4010 66.02 -0.2451 0.0867 0.3318 782.3624 0.156408 -384.953020 -384.946489 -384.945545 -384.983471 26.329 -1719.688414 -1731.587868 -1741.664407 -1598.412888 16963 gdb_16964 CC1OC2CCC1C2 3.20018 2.127400 1.962660 1.4740 73.28 -0.2327 0.0830 0.3157 827.7740 0.180334 -349.026661 -349.019886 -349.018942 -349.057186 27.980 -1902.232038 -1915.756112 -1927.018643 -1767.888008 16964 gdb_16965 CC1OC2CCC1O2 3.35010 2.176370 1.990780 1.7363 65.67 -0.2456 0.0846 0.3302 788.0332 0.156345 -384.956671 -384.950051 -384.949107 -384.987226 26.502 -1721.979450 -1733.823055 -1743.899594 -1600.769184 16965 gdb_16966 CC1OC2COC1C2 3.32410 2.243740 2.048520 1.2458 66.44 -0.2388 0.0918 0.3306 774.8410 0.156099 -384.946763 -384.940211 -384.939267 -384.977107 26.510 -1715.762091 -1727.648366 -1737.724906 -1594.419420 16966 gdb_16967 OC1CC2CC1CO2 3.28430 2.128110 1.956820 1.1250 65.67 -0.2434 0.0698 0.3132 785.0114 0.156682 -384.947579 -384.940947 -384.940003 -384.978156 26.817 -1716.274138 -1728.110213 -1738.186752 -1595.077677 16967 gdb_16968 OC1CC2CCC1C2 3.13759 2.105770 1.911770 1.3233 72.88 -0.2561 0.0770 0.3331 828.0424 0.180946 -349.027401 -349.020577 -349.019633 -349.058053 28.204 -1902.696394 -1916.189720 -1927.452252 -1768.432059 16968 gdb_16969 OC1CC2CCC1O2 3.24875 2.171580 1.945970 1.7993 65.47 -0.2502 0.0703 0.3206 786.7800 0.157043 -384.952421 -384.945797 -384.944852 -384.983029 26.752 -1719.312537 -1731.153631 -1741.229543 -1598.135529 16969 gdb_16970 OC1CC2COC1C2 3.24355 2.243280 2.016870 2.4360 65.73 -0.2441 0.0783 0.3224 770.1778 0.157351 -384.951650 -384.945351 -384.944407 -384.981798 26.161 -1718.828727 -1730.873762 -1740.950302 -1597.363065 16970 gdb_16971 OC1CC2COC1O2 3.37099 2.309320 2.051940 1.8733 58.24 -0.2534 0.0798 0.3332 730.1170 0.133444 -420.880033 -420.873954 -420.873010 -420.910082 24.640 -1537.555182 -1547.960537 -1556.851084 -1429.142335 16971 gdb_16972 OC1CC2OCC1O2 3.43322 2.214700 2.005710 2.3303 58.49 -0.2499 0.0657 0.3156 741.2095 0.132939 -420.876247 -420.869894 -420.868950 -420.906583 25.168 -1535.179433 -1545.412850 -1554.303397 -1426.946681 16972 gdb_16973 C1CC23CC(C=C2)C13 3.87119 2.259110 2.142780 0.1893 76.84 -0.2158 0.0129 0.2288 747.4554 0.155977 -310.561179 -310.555327 -310.554382 -310.590502 25.803 -1747.156366 -1759.483153 -1769.559065 -1625.685056 16973 gdb_16974 C1CC23CC(C=C2)N13 3.91653 2.344580 2.226670 0.7911 73.40 -0.2114 0.0063 0.2177 719.3959 0.143727 -326.606562 -326.600770 -326.599826 -326.635842 25.252 -1627.030436 -1638.505693 -1647.989236 -1511.909517 16974 gdb_16975 C1CC23OC(C=C2)C13 4.04560 2.301660 2.165690 2.0397 68.87 -0.2283 -0.0076 0.2207 710.7264 0.131234 -346.466033 -346.460251 -346.459306 -346.495348 24.907 -1551.118162 -1561.711141 -1570.601061 -1442.756770 16975 gdb_16976 C1NC2C3OC12C=C3 4.12826 2.328360 2.168080 1.7561 65.34 -0.2231 -0.0178 0.2053 690.0214 0.119611 -362.493535 -362.487781 -362.486836 -362.522866 24.388 -1419.771743 -1429.493112 -1437.790036 -1317.797765 16976 gdb_16977 C1OC23CC(C=C2)C13 4.02346 2.319590 2.171890 1.8087 68.79 -0.2289 0.0035 0.2324 706.2449 0.131774 -346.467209 -346.461531 -346.460587 -346.496446 24.505 -1551.856112 -1562.514353 -1571.404900 -1443.445775 16977 gdb_16978 C1OC2C3CC12C=C3 4.00455 2.327520 2.184920 1.8230 69.09 -0.2249 0.0056 0.2305 705.7477 0.131683 -346.468195 -346.462480 -346.461536 -346.497488 24.450 -1552.474836 -1563.109859 -1572.000406 -1444.099639 16978 gdb_16979 C1OC2C3NC12C=C3 4.10917 2.359300 2.202870 1.5719 65.27 -0.2236 -0.0097 0.2139 684.5857 0.120032 -362.497130 -362.491491 -362.490546 -362.526378 23.918 -1422.027638 -1431.821171 -1440.118095 -1320.001577 16979 gdb_16980 C1OC2C3OC12C=C3 4.20909 2.353080 2.183920 0.5831 61.75 -0.2460 -0.0201 0.2259 672.9355 0.106773 -382.368954 -382.363285 -382.362340 -382.398267 23.619 -1353.866983 -1362.753138 -1370.457066 -1258.619274 16980 gdb_16981 C1CC23CC(CC2)C13 3.66229 2.119650 2.035890 0.0704 79.18 -0.2297 0.0858 0.3155 801.3322 0.180577 -311.788041 -311.781918 -311.780973 -311.817689 26.875 -1889.171693 -1903.105530 -1914.367434 -1754.533362 16981 gdb_16982 C1CC23CC(CO2)C13 3.80163 2.258810 2.160080 1.4941 72.18 -0.2214 0.0828 0.3041 745.6092 0.156129 -347.713955 -347.708032 -347.707087 -347.743439 25.587 -1706.348828 -1718.630434 -1728.706346 -1584.722524 16982 gdb_16983 C1CC23CC(OC2)C13 3.84527 2.155110 2.073650 1.6943 71.88 -0.2301 0.0705 0.3006 759.4694 0.156467 -347.705465 -347.699576 -347.698631 -347.734974 25.406 -1701.021277 -1713.324218 -1723.400130 -1579.410660 16983 gdb_16984 C1CC23CCC(O2)C13 4.20062 2.202400 1.942920 1.6247 70.98 -0.2413 0.0881 0.3294 767.3384 0.156384 -347.752689 -347.746690 -347.745746 -347.782294 25.576 -1730.654762 -1742.888677 -1752.965217 -1609.104386 16984 gdb_16985 C1OC23CC(CC2)C13 3.81974 2.165750 2.050230 1.8651 71.26 -0.2363 0.0592 0.2954 760.9099 0.156464 -347.693944 -347.687999 -347.687055 -347.723505 25.560 -1693.791746 -1706.059547 -1716.136086 -1572.213759 16985 gdb_16986 C1OC23CC(OC2)C13 4.01935 2.197340 2.087820 1.1170 64.20 -0.2407 0.0414 0.2821 719.7229 0.132212 -383.609313 -383.603589 -383.602645 -383.638741 24.136 -1504.351799 -1514.980546 -1523.871094 -1395.805292 16986 gdb_16987 C1OC23CN(CC2)C13 3.95244 2.200520 2.081380 0.8284 67.71 -0.2222 0.0383 0.2605 736.2481 0.144470 -363.711312 -363.705420 -363.704476 -363.740836 25.038 -1556.086151 -1567.498029 -1576.981573 -1440.862320 16987 gdb_16988 C1OC2C3CC12CC3 3.78024 2.191750 2.080340 1.8325 71.50 -0.2427 0.0586 0.3013 756.7523 0.156425 -347.696427 -347.690460 -347.689515 -347.726028 25.461 -1695.349850 -1707.603846 -1717.679758 -1573.796965 16988 gdb_16989 C1OC2C3CC12CO3 3.98632 2.225540 2.116470 2.4076 64.32 -0.2364 0.0432 0.2797 715.5662 0.132189 -383.613007 -383.607277 -383.606333 -383.642451 24.015 -1506.669817 -1517.294799 -1526.185347 -1398.133350 16989 gdb_16990 C1OC2C3CC12OC3 3.91019 2.323240 2.207520 2.3781 64.78 -0.2315 0.0518 0.2833 704.2617 0.131906 -383.617363 -383.611625 -383.610681 -383.646784 24.087 -1509.403246 -1520.023208 -1528.913756 -1400.852347 16990 gdb_16991 C1OC2C3CCC12N3 3.90028 2.185550 2.062520 0.8787 68.42 -0.2279 0.0422 0.2701 741.6745 0.144554 -363.725006 -363.719036 -363.718092 -363.754643 25.127 -1564.679259 -1576.042192 -1585.525735 -1449.526337 16991 gdb_16992 C1OC2C3CCC12O3 3.98869 2.199380 2.075180 0.6363 64.39 -0.2480 0.0272 0.2752 725.1938 0.131454 -383.600915 -383.594963 -383.594019 -383.630563 24.705 -1499.081978 -1509.567653 -1518.458201 -1390.673523 16992 gdb_16993 C1C23CC=CC12CO3 3.78835 2.329880 2.117160 1.5620 68.07 -0.2241 0.0092 0.2334 720.9277 0.132286 -346.549566 -346.543587 -346.542643 -346.579190 24.706 -1603.535871 -1614.005231 -1622.895779 -1495.368380 16993 gdb_16994 C1C23CCC12C=CC3 3.69279 2.258410 2.020990 0.2899 75.71 -0.2143 0.0203 0.2345 769.0071 0.156314 -310.637962 -310.631720 -310.630776 -310.667773 26.262 -1795.338390 -1807.420448 -1817.496987 -1674.173304 16994 gdb_16995 C1C23CCC12N=CO3 3.86099 2.430640 2.231640 1.3083 63.12 -0.2251 0.0079 0.2330 686.9934 0.120823 -362.616293 -362.610489 -362.609545 -362.645780 23.762 -1496.803493 -1506.493487 -1514.791038 -1394.927407 16995 gdb_16996 C1C23COC12C=CC3 3.78851 2.325580 2.114750 1.9525 67.98 -0.2220 0.0065 0.2285 721.6672 0.132220 -346.549168 -346.543192 -346.542248 -346.578797 24.691 -1603.286123 -1613.757365 -1622.647913 -1495.121769 16996 gdb_16997 C1CC23NC12CC=C3 3.86404 2.269810 1.993520 1.7799 72.16 -0.2069 0.0065 0.2135 752.8666 0.144841 -326.676756 -326.670632 -326.669688 -326.706482 25.587 -1671.077802 -1682.344726 -1691.828270 -1556.236753 16997 gdb_16998 C1CC23OC12CC=C3 4.00455 2.287040 1.973640 2.0441 68.31 -0.2288 0.0026 0.2314 740.2982 0.131793 -346.559232 -346.553159 -346.552215 -346.588951 25.019 -1609.601373 -1620.011747 -1628.902295 -1501.493495 16998 gdb_16999 C1C23CCC12CCC3 3.58341 2.120930 1.873270 0.4255 77.46 -0.2201 0.0840 0.3041 828.1504 0.180172 -311.848659 -311.842053 -311.841109 -311.878829 27.862 -1927.210033 -1940.840784 -1952.103315 -1792.899262 16999 gdb_17000 C1C23CCC12COC3 3.75498 2.161000 1.945310 1.4881 70.39 -0.2313 0.0819 0.3132 778.0024 0.156416 -347.767163 -347.760799 -347.759855 -347.797212 26.113 -1739.737327 -1751.742202 -1761.818741 -1618.465565 17000 gdb_17001 C1C23CCC12OCC3 3.65666 2.217810 1.984840 1.3166 70.06 -0.2114 0.0823 0.2937 775.3620 0.155886 -347.762067 -347.755612 -347.754668 -347.792218 26.506 -1736.539541 -1748.487313 -1758.563852 -1615.331785 17001 gdb_17002 C1C23CCC12OCO3 3.56641 2.346030 2.209950 1.1528 62.72 -0.2262 0.0714 0.2977 715.5661 0.131599 -383.677625 -383.671424 -383.670480 -383.707592 25.012 -1547.218193 -1557.547619 -1566.438167 -1439.009914 17002 gdb_17003 C1C23COC12CCC3 3.67398 2.181800 1.955660 1.8431 69.86 -0.2220 0.0696 0.2916 778.9434 0.156178 -347.761319 -347.754987 -347.754043 -347.791293 26.296 -1736.070164 -1748.095119 -1758.171659 -1614.751339 17003 gdb_17004 C1C23CCOC12CO3 3.54700 2.308440 2.172030 1.0031 62.72 -0.2279 0.0515 0.2794 721.2940 0.131612 -383.671744 -383.665490 -383.664546 -383.701875 25.009 -1543.527813 -1553.823981 -1562.714528 -1435.422445 17004 gdb_17005 C1C23COC12COC3 3.85345 2.222330 2.030740 1.2205 62.93 -0.2356 0.0515 0.2871 730.1255 0.132347 -383.677620 -383.671522 -383.670578 -383.707484 24.572 -1547.215056 -1557.609115 -1566.499662 -1438.942143 17005 gdb_17006 C1CC23CCCC12N3 3.72760 2.150400 1.861510 1.4214 74.15 -0.2238 0.0790 0.3027 809.7822 0.168798 -327.893105 -327.886614 -327.885669 -327.923214 27.087 -1806.496127 -1819.309861 -1829.978769 -1678.524452 17006 gdb_17007 C1CC23CCCC12O3 3.87052 2.163230 1.839150 2.0120 70.58 -0.2398 0.0888 0.3286 797.3973 0.155814 -347.776335 -347.769861 -347.768916 -347.806479 26.576 -1745.492840 -1757.428688 -1767.504600 -1624.280691 17007 gdb_17008 C1CC23COCC12N3 3.87200 2.183470 1.930950 2.8975 67.09 -0.2346 0.0728 0.3075 762.2953 0.144870 -363.806855 -363.800570 -363.799625 -363.836914 25.372 -1616.040243 -1627.205511 -1636.688427 -1501.152130 17008 gdb_17009 C1CC23COCC12O3 4.03309 2.190370 1.903750 2.5592 63.52 -0.2479 0.0665 0.3144 750.6316 0.131795 -383.687925 -383.681660 -383.680716 -383.718002 24.884 -1553.681536 -1563.970801 -1572.861349 -1445.542283 17009 gdb_17010 C#CC1C2CC1C2=O 6.38132 1.391210 1.331010 2.5375 68.57 -0.2456 0.0031 0.2486 907.0543 0.106664 -345.330870 -345.324122 -345.323178 -345.361662 26.032 -1466.644783 -1474.854483 -1482.559038 -1372.581184 17010 gdb_17011 N#CC1C2CC1C2=O 6.41014 1.404060 1.344720 1.3804 63.13 -0.2672 -0.0152 0.2520 878.1395 0.096375 -361.437052 -361.430665 -361.429721 -361.467666 23.949 -1384.670772 -1392.217823 -1399.329382 -1296.872850 17011 gdb_17012 C#CC1C2NC1C2=O 6.92378 1.369430 1.322380 1.2888 65.81 -0.2522 -0.0081 0.2440 898.1820 0.095024 -361.362197 -361.355495 -361.354551 -361.393005 25.374 -1337.698586 -1345.047971 -1352.159531 -1250.022401 17012 gdb_17013 N#CC1C2NC1C2=O 6.97227 1.381900 1.336500 2.3135 60.51 -0.2762 -0.0264 0.2498 868.9004 0.084748 -377.468395 -377.462061 -377.461116 -377.499000 23.298 -1255.734615 -1262.425744 -1268.943680 -1174.308420 17013 gdb_17014 C#CC1C2OC1C2=O 7.06954 1.377570 1.327280 2.3402 61.57 -0.2615 -0.0228 0.2387 883.1231 0.081628 -381.233722 -381.227001 -381.226057 -381.264617 25.053 -1269.350306 -1275.799216 -1282.317779 -1188.466278 17014 gdb_17015 N#CC1C2OC1C2=O 7.10560 1.390060 1.340790 2.1431 56.39 -0.2874 -0.0423 0.2452 854.5224 0.071302 -397.338468 -397.332114 -397.331169 -397.369158 22.994 -1186.475192 -1192.265217 -1198.190157 -1111.839899 17015 gdb_17016 O=CC1C2CC1C2=O 5.87188 1.434460 1.375950 1.5469 62.99 -0.2532 -0.0426 0.2107 880.9697 0.106760 -382.505828 -382.499118 -382.498174 -382.536977 24.774 -1439.756650 -1447.989568 -1455.694123 -1345.661048 17016 gdb_17017 O=CC1C2NC1C2=O 5.84726 1.338750 1.250360 1.9756 60.86 -0.2515 -0.0359 0.2156 925.1010 0.095327 -398.540860 -398.534186 -398.533242 -398.572164 24.197 -1313.135374 -1320.501702 -1327.613261 -1225.514409 17017 gdb_17018 O=CN1C2CC1C2=O 5.54321 1.460570 1.404900 2.8933 60.75 -0.2565 -0.0210 0.2355 865.5145 0.094817 -398.551043 -398.544442 -398.543498 -398.582129 24.158 -1319.525298 -1326.937434 -1334.048993 -1231.767537 17018 gdb_17019 CC1C2CC1C2C#C 3.94240 1.598710 1.322910 0.6730 79.01 -0.2527 0.0464 0.2991 977.3586 0.153768 -310.584805 -310.577341 -310.576397 -310.616139 29.576 -1761.981894 -1773.297136 -1783.373675 -1641.772504 17019 gdb_17020 CC1C2CC1C2C#N 3.94690 1.620230 1.338570 4.1341 73.37 -0.3040 0.0261 0.3300 947.5693 0.143586 -326.693383 -326.686285 -326.685341 -326.724548 27.448 -1681.511394 -1692.167125 -1701.650668 -1567.573330 17020 gdb_17021 CC1C2CN1C2C#C 4.08484 1.639350 1.362530 1.7068 75.75 -0.2296 0.0267 0.2562 943.4314 0.141916 -326.608684 -326.601284 -326.600339 -326.640017 28.883 -1628.362010 -1638.828232 -1648.311148 -1514.529367 17021 gdb_17022 CC1C2CN1C2C#N 4.08649 1.661800 1.378490 4.3394 70.11 -0.2516 0.0050 0.2566 914.4606 0.131612 -342.714952 -342.707897 -342.706953 -342.746131 26.831 -1546.441965 -1556.235498 -1565.126045 -1438.890060 17022 gdb_17023 CC1C2NC1C2C#N 4.12073 1.602240 1.334520 2.8977 70.05 -0.2601 0.0161 0.2762 931.7360 0.131871 -342.727820 -342.720793 -342.719849 -342.758955 26.839 -1554.516751 -1564.327854 -1573.218401 -1446.937235 17023 gdb_17024 CC1C2OC1C2C#C 4.24683 1.575910 1.321040 1.4651 71.23 -0.2439 0.0334 0.2773 946.2796 0.128989 -346.499126 -346.491791 -346.490847 -346.530401 28.480 -1571.884317 -1581.502775 -1590.393323 -1464.752843 17024 gdb_17025 CC1C2OC1C2C#N 4.25057 1.595630 1.335640 2.4051 65.87 -0.2659 0.0114 0.2773 917.0752 0.118662 -362.605696 -362.598704 -362.597760 -362.636818 26.445 -1490.153780 -1499.098293 -1507.395845 -1389.303671 17025 gdb_17026 C#CC1C2CC1N2C 6.92969 1.310460 1.266040 1.1176 76.27 -0.2198 0.0416 0.2614 996.3149 0.141449 -326.608790 -326.601400 -326.600456 -326.639993 28.974 -1628.428526 -1638.901023 -1648.384567 -1514.514307 17026 gdb_17027 N#CC1C2CC1N2C 6.92296 1.323130 1.278030 3.9012 70.63 -0.2369 0.0206 0.2576 966.2433 0.131180 -342.716437 -342.709398 -342.708454 -342.747481 26.904 -1547.373816 -1557.177389 -1566.067936 -1439.737197 17027 gdb_17028 OC1C2CC1C2C#C 4.20973 1.598910 1.345550 1.0803 71.45 -0.2545 0.0441 0.2986 923.6022 0.130240 -346.512550 -346.505367 -346.504423 -346.543605 28.351 -1580.307998 -1590.021837 -1598.912385 -1473.038472 17028 gdb_17029 OC1C2CC1C2C#N 4.21815 1.620400 1.361900 3.3444 65.98 -0.2785 0.0236 0.3021 893.9395 0.120043 -362.620836 -362.614028 -362.613084 -362.651712 26.213 -1499.654266 -1508.714241 -1517.011793 -1398.649790 17029 gdb_17030 OC1C2NC1C2C#C 4.37077 1.592480 1.344230 2.1080 67.71 -0.2557 0.0327 0.2884 905.8493 0.119142 -362.550730 -362.543915 -362.542971 -362.581538 27.040 -1455.662120 -1464.717703 -1473.015254 -1354.614973 17030 gdb_17031 OC1C2NC1C2C#N 4.37902 1.609110 1.357390 3.9290 62.41 -0.2744 0.0107 0.2851 878.0517 0.108839 -378.656989 -378.650525 -378.649581 -378.687632 24.992 -1373.736428 -1382.123085 -1389.827641 -1278.963116 17031 gdb_17032 OC1C2OC1C2C#C 4.48383 1.589560 1.345200 1.2547 63.54 -0.2584 0.0285 0.2868 891.4301 0.106028 -382.427228 -382.420443 -382.419498 -382.458042 26.616 -1390.434442 -1398.620297 -1406.324225 -1296.128625 17032 gdb_17033 OC1C2OC1C2C#N 4.49353 1.605450 1.357950 2.6902 58.39 -0.2821 0.0057 0.2878 863.9053 0.095619 -398.532688 -398.526238 -398.525294 -398.563349 24.623 -1308.007370 -1315.514260 -1322.625820 -1219.982918 17033 gdb_17034 CC1C2CC1C2C=O 3.60430 1.710700 1.381420 2.4265 72.98 -0.2452 -0.0250 0.2202 945.2951 0.153745 -347.759041 -347.751571 -347.750626 -347.790816 28.356 -1734.640699 -1745.951549 -1756.027461 -1614.452018 17034 gdb_17035 CC1C2CC1N2C=O 6.08841 1.310610 1.300710 4.0900 70.93 -0.2349 0.0149 0.2498 990.2471 0.142242 -363.812226 -363.804919 -363.803975 -363.843744 27.579 -1619.410594 -1629.934547 -1639.418091 -1505.438017 17035 gdb_17036 CC1C2CN1C2C=O 3.69209 1.776470 1.424540 3.3823 69.76 -0.2360 -0.0335 0.2026 910.2723 0.141835 -363.781922 -363.774533 -363.773589 -363.813609 27.711 -1600.394561 -1610.867059 -1620.350602 -1486.528033 17036 gdb_17037 CC1C2OC1C2C=O 3.83537 1.699980 1.380470 1.1807 65.55 -0.2426 -0.0385 0.2041 911.9070 0.128927 -383.672785 -383.665413 -383.664468 -383.704562 27.357 -1544.181050 -1553.775662 -1562.665582 -1437.108562 17037 gdb_17038 O=CC1C2CC1N2C 6.13368 1.364880 1.304900 1.9256 70.22 -0.2233 -0.0308 0.1925 969.4286 0.141375 -363.783023 -363.775616 -363.774672 -363.814706 27.814 -1601.085448 -1611.546651 -1621.030195 -1487.216410 17038 gdb_17039 OC1C2CC1C2C=O 3.73499 1.734000 1.405720 3.5883 65.37 -0.2509 -0.0306 0.2203 891.6109 0.130148 -383.685564 -383.678381 -383.677437 -383.717098 27.177 -1552.199987 -1561.913199 -1570.803747 -1444.975014 17039 gdb_17040 OC1C2CC1N2C=O 6.32578 1.329480 1.319570 3.4445 63.50 -0.2383 0.0138 0.2522 930.7434 0.118732 -399.739085 -399.732084 -399.731140 -399.770300 26.308 -1437.180725 -1446.118963 -1454.416515 -1336.132951 17040 gdb_17041 OC1C2NC1C2C=O 3.94598 1.721450 1.408810 3.6578 62.05 -0.2448 -0.0398 0.2050 871.1071 0.119105 -399.724328 -399.717484 -399.716540 -399.755668 25.877 -1427.920575 -1436.957332 -1445.254883 -1326.951239 17041 gdb_17042 OC1C2OC1C2C=O 4.02592 1.727800 1.411230 2.3569 58.02 -0.2560 -0.0455 0.2105 855.0534 0.105946 -419.600921 -419.594082 -419.593138 -419.632339 25.505 -1362.752510 -1370.903852 -1378.608408 -1268.569684 17042 gdb_17043 CCC1C2CC1C2=O 4.66763 1.330940 1.243640 3.2022 72.52 -0.2382 0.0131 0.2513 1038.1784 0.154089 -347.772128 -347.764585 -347.763641 -347.804196 28.668 -1742.852909 -1754.117951 -1764.194490 -1622.848088 17043 gdb_17044 CCC1C2NC1C2=O 5.14742 1.300130 1.235360 2.0104 69.70 -0.2478 0.0022 0.2500 1027.8364 0.142567 -363.808298 -363.800846 -363.799902 -363.840210 27.934 -1616.945738 -1627.378703 -1636.862247 -1503.220400 17044 gdb_17045 CCC1C2OC1C2=O 5.22295 1.305440 1.238360 3.0167 65.60 -0.2579 -0.0119 0.2459 1012.7419 0.129202 -383.680886 -383.673431 -383.672487 -383.712825 27.605 -1549.264500 -1558.807030 -1567.697577 -1442.293668 17045 gdb_17046 CCN1C2CC1C2=O 3.37146 1.807520 1.448930 1.9905 70.07 -0.2466 0.0038 0.2504 918.8909 0.141684 -363.805337 -363.797838 -363.796894 -363.837332 28.152 -1615.087684 -1625.491156 -1634.974700 -1501.414429 17046 gdb_17047 CNC1C2OC1C2=O 5.47348 1.342240 1.274430 2.7955 62.64 -0.2328 -0.0191 0.2137 970.6898 0.118062 -399.718077 -399.710777 -399.709833 -399.749771 26.902 -1423.998016 -1432.748629 -1441.046181 -1323.250819 17047 gdb_17048 COC1C2CC1C2=O 5.21325 1.395060 1.321190 2.9317 65.65 -0.2405 0.0041 0.2446 956.6637 0.130171 -383.689415 -383.682154 -383.681209 -383.721108 26.992 -1554.616524 -1564.280791 -1573.170711 -1447.491326 17048 gdb_17049 COC1C2NC1C2=O 5.57758 1.366710 1.309050 1.9953 63.01 -0.2486 -0.0056 0.2431 950.1554 0.118382 -399.718553 -399.711298 -399.710354 -399.750386 26.363 -1424.296710 -1433.075561 -1441.373113 -1323.636737 17049 gdb_17050 COC1C2OC1C2=O 5.64728 1.369060 1.306210 3.1877 58.92 -0.2581 -0.0208 0.2373 938.5431 0.105044 -419.589938 -419.582678 -419.581733 -419.621804 26.031 -1355.860579 -1363.747739 -1371.451667 -1261.958877 17050 gdb_17051 OCC1C2CC1C2=O 4.83907 1.346330 1.262920 4.1298 65.56 -0.2402 0.0121 0.2522 978.2746 0.130645 -383.691388 -383.684061 -383.683117 -383.723312 27.354 -1555.854600 -1565.477450 -1574.367998 -1448.874355 17051 gdb_17052 OCC1C2NC1C2=O 5.30587 1.299810 1.240960 1.5954 62.47 -0.2548 -0.0040 0.2508 973.6521 0.119275 -399.728159 -399.720947 -399.720003 -399.759921 26.647 -1430.324562 -1439.130396 -1447.427947 -1329.620035 17052 gdb_17053 OCC1C2OC1C2=O 5.40529 1.327180 1.261130 3.5653 58.57 -0.2602 -0.0131 0.2471 949.9257 0.105721 -419.600474 -419.593211 -419.592267 -419.632328 26.331 -1362.472014 -1370.357292 -1378.061847 -1268.562782 17053 gdb_17054 CC1C2CC1C2CO 4.09590 1.339570 1.212520 1.3933 76.03 -0.2606 0.0766 0.3371 1083.1483 0.177588 -348.943086 -348.935001 -348.934056 -348.975665 30.916 -1849.787973 -1862.490010 -1873.751914 -1716.732847 17054 gdb_17055 CC1C2OC1C2CO 4.36510 1.334440 1.219320 3.0078 68.51 -0.2354 0.0676 0.3031 1048.0303 0.152885 -384.858365 -384.850419 -384.849475 -384.890860 29.831 -1660.291550 -1671.303078 -1681.379618 -1540.298652 17055 gdb_17056 CCC1C2CC1C2C 3.53649 1.431960 1.226050 0.1039 82.96 -0.2853 0.0973 0.3827 1118.5426 0.201057 -313.023599 -313.015321 -313.014377 -313.056210 32.190 -2036.643838 -2051.002499 -2063.451022 -1890.493854 17056 gdb_17057 CCC1C2CC1C2O 3.64779 1.443380 1.240670 1.6301 75.17 -0.2510 0.0730 0.3240 1063.7785 0.177502 -348.951391 -348.943417 -348.942473 -348.983668 30.999 -1854.999435 -1867.771126 -1879.033657 -1721.754802 17057 gdb_17058 CCC1C2OC1C2C 3.77850 1.420440 1.229650 1.8859 75.47 -0.2337 0.0881 0.3218 1086.8838 0.176326 -348.939796 -348.931600 -348.930656 -348.972332 31.163 -1847.723468 -1860.355852 -1871.618384 -1714.641360 17058 gdb_17059 CCC1C2OC1C2O 3.86309 1.448110 1.255520 1.7124 68.17 -0.2382 0.0633 0.3014 1028.0581 0.152836 -384.866830 -384.858937 -384.857992 -384.899069 29.867 -1665.603414 -1676.648200 -1686.724112 -1545.449873 17059 gdb_17060 CCN1C2CC1C2O 3.14620 1.810440 1.387210 2.0521 73.08 -0.1994 0.0722 0.2716 967.4953 0.164868 -364.975003 -364.966997 -364.966053 -365.007460 30.660 -1721.212006 -1733.074436 -1743.743972 -1594.457698 17060 gdb_17061 COC1C2CC1C2C 3.82014 1.510240 1.295920 1.1196 76.09 -0.2456 0.0988 0.3444 1038.3113 0.177203 -348.943281 -348.935256 -348.934312 -348.975596 30.522 -1849.910337 -1862.650025 -1873.912556 -1716.689549 17061 gdb_17062 COC1C2CC1C2O 3.89208 1.549740 1.326800 2.0049 68.64 -0.2432 0.0777 0.3208 978.6842 0.153678 -384.871402 -384.863689 -384.862744 -384.903407 29.267 -1668.472385 -1679.630122 -1689.706034 -1548.172007 17062 gdb_17063 COC1C2CC1N2C 5.85552 1.285810 1.249190 0.9270 73.27 -0.2138 0.0925 0.3063 1056.4884 0.164881 -364.967390 -364.959438 -364.958493 -364.999596 29.944 -1716.434780 -1728.331096 -1739.000004 -1589.522968 17063 gdb_17064 COC1C2NC1C2O 3.91481 1.549440 1.320100 2.8414 65.66 -0.2366 0.0677 0.3043 967.6731 0.141888 -400.901120 -400.893439 -400.892495 -400.933243 28.612 -1538.516526 -1548.805164 -1558.288707 -1424.667568 17064 gdb_17065 COC1C2OC1C2C 3.95205 1.505160 1.290590 2.7430 68.82 -0.2332 0.0817 0.3149 1012.8576 0.152258 -384.851314 -384.843315 -384.842370 -384.883803 29.556 -1655.866984 -1666.845254 -1676.921166 -1535.870321 17065 gdb_17066 COC1C2OC1C2O 3.99201 1.547670 1.317030 2.1711 61.59 -0.2373 0.0582 0.2955 954.6529 0.128760 -420.778479 -420.770784 -420.769840 -420.810674 28.263 -1473.829133 -1483.220433 -1492.110980 -1366.762920 17066 gdb_17067 OCC1C2CC1C2O 3.71023 1.446120 1.240560 1.2796 67.88 -0.2573 0.0662 0.3234 1012.6504 0.154225 -384.871790 -384.864084 -384.863140 -384.903834 29.679 -1668.715858 -1679.877989 -1689.954528 -1548.439953 17067 gdb_17068 OCC1C2NC1C2O 3.85223 1.452650 1.258840 3.2012 64.90 -0.2367 0.0676 0.3043 990.0933 0.142632 -400.909282 -400.901601 -400.900657 -400.941406 28.968 -1543.638255 -1553.926892 -1563.410436 -1429.789924 17068 gdb_17069 OCC1C2OC1C2O 3.97230 1.467110 1.272800 0.4774 61.10 -0.2398 0.0632 0.3030 969.3084 0.129437 -420.786449 -420.778777 -420.777833 -420.818532 28.569 -1478.830380 -1488.236112 -1497.126660 -1371.693886 17069 gdb_17070 C1CC(C1)CC2CC2 5.78211 0.958010 0.920780 0.0659 82.60 -0.2672 0.0914 0.3586 1357.1684 0.201306 -313.049144 -313.040796 -313.039852 -313.082584 31.695 -2052.673555 -2066.988291 -2079.436814 -1907.043777 17070 gdb_17071 C(C1CC1)C1CCO1 5.30479 1.142830 1.023010 1.6115 75.19 -0.2387 0.0913 0.3300 1200.0455 0.177522 -348.972268 -348.964098 -348.963154 -349.005818 29.977 -1868.099941 -1880.748639 -1892.011171 -1735.654126 17071 gdb_17072 C1CC1CC2COC2 6.09880 0.958830 0.927980 1.9228 74.82 -0.2415 0.0820 0.3235 1302.3134 0.177584 -348.967147 -348.958911 -348.957967 -349.001083 29.848 -1864.886467 -1877.493750 -1888.756282 -1732.682871 17072 gdb_17073 C1CC(C1)CN2CC2 5.96197 1.006220 0.967140 1.0237 79.80 -0.2296 0.0902 0.3198 1289.9020 0.189635 -329.082820 -329.074675 -329.073731 -329.116013 30.579 -1925.201377 -1938.754316 -1950.609844 -1785.793978 17073 gdb_17074 C(C1CCO1)N1CC1 5.53440 1.198330 1.068780 1.8510 72.22 -0.2301 0.0877 0.3179 1140.1040 0.165853 -365.006047 -364.998095 -364.997151 -365.039237 28.895 -1740.692396 -1752.588711 -1763.258247 -1614.398052 17074 gdb_17075 C(C1CO1)C1CCC1 5.47524 1.094790 0.980210 1.6712 75.37 -0.2614 0.0923 0.3537 1228.8068 0.177348 -348.972057 -348.963953 -348.963009 -349.005406 29.960 -1867.967536 -1880.657651 -1891.920182 -1735.395592 17075 gdb_17076 C(C1CO1)C1CCO1 6.34426 1.033060 0.989150 2.4394 68.46 -0.2451 0.0783 0.3234 1211.3908 0.153579 -384.895493 -384.887534 -384.886590 -384.929098 28.241 -1683.589704 -1694.593075 -1704.669614 -1564.293341 17076 gdb_17077 C(C1CO1)C1COC1 5.50605 1.124430 1.013160 3.1392 67.62 -0.2405 0.0809 0.3215 1158.3948 0.153726 -384.889939 -384.881983 -384.881039 -384.923644 28.071 -1680.104519 -1691.109772 -1701.186312 -1560.870907 17077 gdb_17078 C1CN1CC2COC2 6.16115 1.024030 0.993780 2.6501 72.12 -0.2386 0.0857 0.3243 1221.0890 0.165978 -365.001037 -364.993039 -364.992094 -365.034668 28.681 -1737.548576 -1749.416026 -1760.084934 -1611.530963 17078 gdb_17079 C1CC(C1)OC2CC2 5.67395 1.135440 1.018490 0.9809 75.79 -0.2367 0.0827 0.3194 1204.2886 0.177041 -348.969268 -348.961221 -348.960277 -349.002462 30.323 -1866.217414 -1878.943296 -1890.205828 -1733.548206 17079 gdb_17080 C1CC1OC2COC2 5.86053 1.137510 1.028170 2.1332 68.22 -0.2454 0.0746 0.3200 1154.0329 0.153135 -384.885082 -384.877158 -384.876214 -384.918537 28.563 -1677.056708 -1688.082041 -1698.158581 -1557.666218 17080 gdb_17081 C1CC1N=C2CCO2 6.96862 1.065520 1.010110 2.0896 74.64 -0.2281 0.0297 0.2578 1193.6168 0.142649 -363.842231 -363.834688 -363.833744 -363.874780 27.655 -1638.239001 -1648.614863 -1658.098406 -1524.913386 17081 gdb_17082 C#CC1=CC2CC1C2 5.35969 1.514410 1.439790 0.8689 80.26 -0.2144 -0.0228 0.1916 906.5369 0.131689 -309.408594 -309.402082 -309.401138 -309.439006 26.503 -1651.750525 -1661.886050 -1670.776598 -1544.333534 17082 gdb_17083 C#CC1=CC2CC1O2 5.63145 1.526500 1.449720 1.6854 72.34 -0.2274 -0.0366 0.1908 870.3687 0.107330 -345.323522 -345.317176 -345.316232 -345.353864 25.217 -1462.033847 -1470.495805 -1478.200361 -1367.687868 17083 gdb_17084 N#CC1=CC2CC1C2 5.36842 1.523110 1.448500 4.7030 73.37 -0.2485 -0.0482 0.2003 880.2720 0.121680 -325.514376 -325.508272 -325.507327 -325.544604 24.203 -1569.525511 -1579.027880 -1587.324804 -1468.370432 17084 gdb_17085 N#CC1=CC2CC1N2 5.52217 1.531290 1.456200 5.0658 69.55 -0.2507 -0.0541 0.1966 860.9644 0.110101 -341.545202 -341.539199 -341.538255 -341.575376 23.508 -1440.264932 -1448.941499 -1456.646054 -1345.453342 17085 gdb_17086 N#CC1=CC2CC1O2 5.64945 1.533470 1.457240 4.2024 65.61 -0.2612 -0.0630 0.1982 844.9111 0.097237 -361.427474 -361.421526 -361.420582 -361.457632 22.960 -1378.660491 -1386.483018 -1393.594578 -1290.576425 17086 gdb_17087 C#CC1CC2CC1C2 4.58488 1.614090 1.540730 0.8107 77.07 -0.2530 0.0553 0.3082 894.6439 0.155865 -310.627649 -310.620896 -310.619952 -310.658295 27.614 -1788.866889 -1800.628290 -1810.704830 -1668.225774 17087 gdb_17088 C#CC1CC2CC1O2 4.83355 1.637090 1.560990 1.9690 69.82 -0.2434 0.0498 0.2931 858.1783 0.131425 -346.546309 -346.539687 -346.538743 -346.576940 26.394 -1601.492074 -1611.557946 -1620.448494 -1493.956484 17088 gdb_17089 C#CC1OC2CC1C2 4.86204 1.672230 1.603540 1.7971 69.97 -0.2455 0.0347 0.2802 844.3469 0.131365 -346.542511 -346.535980 -346.535035 -346.572990 26.280 -1599.108795 -1609.231770 -1618.121690 -1491.477824 17089 gdb_17090 N#CC1CC2CC1C2 4.59159 1.631260 1.555450 4.2286 71.69 -0.3047 0.0356 0.3403 867.5807 0.145719 -326.736789 -326.730414 -326.729470 -326.767259 25.455 -1708.749050 -1719.858469 -1729.342013 -1594.374867 17090 gdb_17091 N#CC1CC2CC1O2 4.84529 1.656320 1.576760 5.1338 64.54 -0.2682 0.0289 0.2971 830.9090 0.121256 -362.654541 -362.648300 -362.647356 -362.684982 24.236 -1520.804457 -1530.220230 -1538.517781 -1419.527014 17091 gdb_17092 N#CC1CC2CN1C2 4.72398 1.698240 1.608450 4.7431 68.12 -0.2522 0.0195 0.2716 831.9103 0.133980 -342.760541 -342.754326 -342.753381 -342.790836 24.625 -1575.049473 -1585.370113 -1594.260033 -1466.942850 17092 gdb_17093 N#CC1CN2CC1C2 4.82961 1.642920 1.576910 3.5790 68.29 -0.2476 0.0286 0.2762 841.6720 0.134143 -342.763211 -342.756991 -342.756047 -342.793562 24.560 -1576.724922 -1587.042425 -1595.932972 -1468.653439 17093 gdb_17094 N#CC1NC2CC1C2 4.75483 1.655800 1.579530 4.9428 68.18 -0.2465 0.0290 0.2756 843.7268 0.134008 -342.770066 -342.763785 -342.762841 -342.800450 24.961 -1581.026496 -1591.305721 -1600.196268 -1472.975721 17094 gdb_17095 N#CC1OC2CC1C2 4.86899 1.692900 1.622140 4.5637 64.65 -0.2692 0.0137 0.2829 817.1569 0.121053 -362.648976 -362.642795 -362.641851 -362.679289 24.230 -1517.312369 -1526.765793 -1535.063344 -1415.954606 17095 gdb_17096 O=CC1=CC2CC1C2 4.81523 1.582720 1.454800 3.5491 73.15 -0.2463 -0.0583 0.1880 888.7978 0.132231 -346.587410 -346.581048 -346.580104 -346.618024 24.935 -1627.283322 -1637.512346 -1646.402893 -1519.737064 17096 gdb_17097 O=CC1=CC2CC1O2 5.00753 1.604120 1.470110 3.4913 64.97 -0.2530 -0.0718 0.1812 850.9195 0.107763 -382.500188 -382.493945 -382.493001 -382.530804 23.743 -1436.217499 -1444.743464 -1452.448019 -1341.787434 17097 gdb_17098 O=CC1CC2CC1C2 4.64905 1.477830 1.420770 3.0819 72.06 -0.2438 -0.0189 0.2249 933.8208 0.155836 -347.804428 -347.797661 -347.796717 -347.835729 26.460 -1763.121450 -1774.873438 -1784.949978 -1642.635329 17098 gdb_17099 O=CC1CC2CC1O2 4.89014 1.513410 1.453460 3.2777 64.70 -0.2435 -0.0221 0.2214 888.8290 0.131570 -383.725496 -383.718903 -383.717958 -383.756607 25.181 -1577.257677 -1587.341119 -1596.231039 -1469.767268 17099 gdb_17100 O=CC1CC2CN1C2 4.54111 1.696360 1.600800 2.4444 67.46 -0.2417 -0.0276 0.2141 847.0560 0.144039 -363.832437 -363.825839 -363.824895 -363.863583 25.516 -1632.093178 -1643.062035 -1652.545579 -1517.887168 17100 gdb_17101 O=CC1OC2CC1C2 4.48986 1.751450 1.735130 3.4521 64.57 -0.2429 -0.0277 0.2152 808.9747 0.131352 -383.719539 -383.713060 -383.712116 -383.750361 24.997 -1573.519606 -1583.674584 -1592.565131 -1465.847846 17101 gdb_17102 O=CN1CC2CC1C2 4.92917 1.579740 1.476710 4.4032 70.08 -0.2318 0.0392 0.2710 889.3775 0.144852 -363.870442 -363.863822 -363.862878 -363.902800 25.415 -1655.941658 -1666.896710 -1676.380253 -1542.496188 17102 gdb_17103 CN=C1OC2CC1C2 5.03770 1.598690 1.504370 2.5133 71.39 -0.2421 0.0359 0.2780 904.2151 0.143857 -363.850781 -363.843825 -363.842880 -363.882411 26.406 -1643.604203 -1654.348412 -1663.831328 -1529.701907 17103 gdb_17104 CCC1=CC2CC1C2 4.36852 1.487260 1.409830 0.2491 80.60 -0.2122 0.0237 0.2359 1000.0382 0.178784 -311.844999 -311.837644 -311.836700 -311.876683 29.138 -1924.913350 -1938.074097 -1949.336628 -1791.552628 17104 gdb_17105 CCC1=CC2CC1O2 4.51964 1.506650 1.419300 1.9436 72.56 -0.2244 0.0082 0.2326 960.7985 0.154529 -347.760797 -347.753592 -347.752648 -347.792484 27.857 -1735.742605 -1747.219744 -1757.296284 -1615.498703 17105 gdb_17106 OCC1=CC2CC1C2 4.93291 1.428080 1.343150 1.5242 73.39 -0.2109 0.0265 0.2374 975.4394 0.155054 -347.763645 -347.756437 -347.755493 -347.795266 27.930 -1737.529750 -1749.005007 -1759.081547 -1617.244433 17106 gdb_17107 OCC1=CC2CC1O2 5.16984 1.420150 1.341030 0.6885 65.16 -0.2313 0.0025 0.2338 942.3317 0.131140 -383.680860 -383.673970 -383.673025 -383.712152 26.466 -1549.248185 -1559.145257 -1568.035177 -1441.871355 17107 gdb_17108 CCC1CC2CC1C2 4.38415 1.421120 1.347270 0.0648 81.38 -0.2890 0.0899 0.3788 1047.3853 0.203167 -313.068769 -313.061285 -313.060340 -313.100336 30.177 -2064.988419 -2079.845323 -2092.293219 -1918.183316 17108 gdb_17109 CCC1CC2CC1O2 4.60321 1.451040 1.375830 1.6007 73.98 -0.2419 0.0918 0.3337 1001.5481 0.178816 -348.990522 -348.983189 -348.982245 -349.022027 28.938 -1879.554490 -1892.728414 -1903.990945 -1745.825419 17109 gdb_17110 CCC1OC2CC1C2 4.58821 1.505010 1.430450 1.5022 74.56 -0.2347 0.0947 0.3295 980.3080 0.178852 -348.989908 -348.982635 -348.981691 -349.021345 28.895 -1879.169199 -1892.380774 -1903.643305 -1745.397458 17110 gdb_17111 COC1CC2CC1C2 4.54153 1.534280 1.454570 0.9582 74.95 -0.2443 0.0926 0.3369 962.7649 0.179197 -348.986247 -348.979012 -348.978067 -349.017611 28.543 -1876.871889 -1890.107309 -1901.369213 -1743.054340 17111 gdb_17112 COC1CC2CC1O2 4.79304 1.542250 1.463950 2.5480 67.55 -0.2387 0.0893 0.3280 928.4875 0.154746 -384.903425 -384.896320 -384.895376 -384.934791 27.320 -1688.567106 -1700.106369 -1710.182908 -1567.865749 17112 gdb_17113 COC1OC2CC1C2 4.77395 1.625990 1.545950 0.8451 67.87 -0.2465 0.0996 0.3461 897.9407 0.155145 -384.913766 -384.906761 -384.905817 -384.944986 27.127 -1695.056176 -1706.658190 -1716.734730 -1574.263204 17113 gdb_17114 OCC1CC2CC1C2 4.47687 1.447620 1.369910 1.2978 74.31 -0.2612 0.0795 0.3407 985.6934 0.179775 -348.989419 -348.982163 -348.981219 -349.020835 28.878 -1878.862347 -1892.084590 -1903.347121 -1745.077429 17114 gdb_17115 OCC1CC2CC1O2 4.69668 1.485460 1.405430 0.7295 66.86 -0.2436 0.0776 0.3212 937.2978 0.155471 -384.911294 -384.904184 -384.903240 -384.942647 27.630 -1693.504974 -1705.041099 -1715.117639 -1572.795460 17115 gdb_17116 OCC1OC2CC1C2 4.65217 1.552120 1.469760 2.7941 67.06 -0.2432 0.0825 0.3257 912.6061 0.155925 -384.912006 -384.905187 -384.904243 -384.943033 27.191 -1693.951760 -1705.670491 -1715.747030 -1573.037679 17116 gdb_17117 N=C1CC(O1)C1CC1 6.61295 1.156970 1.052990 3.0677 70.84 -0.2578 0.0321 0.2899 1120.5977 0.142821 -363.851576 -363.844164 -363.843220 -363.883791 27.813 -1644.103073 -1654.561138 -1664.044681 -1530.567870 17117 gdb_17118 N=C1CC(O1)C1CN1 4.90790 1.417300 1.325760 2.3512 65.93 -0.2536 0.0198 0.2734 953.9932 0.131796 -379.890808 -379.883632 -379.882688 -379.922748 26.649 -1520.117335 -1529.834312 -1538.724859 -1412.786940 17118 gdb_17119 N=C1CC(O1)C1CO1 4.71945 1.476190 1.395810 3.4180 62.48 -0.2645 0.0269 0.2914 914.4486 0.118982 -399.771385 -399.764340 -399.763396 -399.803227 25.850 -1457.449266 -1466.359894 -1474.657445 -1356.794940 17119 gdb_17120 C1CC1C2CC(=O)C2 6.65709 1.068460 0.971000 2.9420 72.86 -0.2379 -0.0163 0.2215 1189.9063 0.153057 -347.800185 -347.792414 -347.791470 -347.832964 29.226 -1760.458929 -1771.580899 -1781.657438 -1640.900267 17120 gdb_17121 O=C1CC(C1)C1CO1 5.64996 1.227710 1.165250 3.6025 65.04 -0.2428 -0.0173 0.2255 1028.0601 0.129444 -383.722958 -383.715588 -383.714644 -383.755161 27.221 -1575.665059 -1585.260926 -1594.151474 -1468.859890 17121 gdb_17122 C1CN1C2CC(=O)C2 6.81885 1.138970 1.027210 3.4266 70.05 -0.2400 -0.0175 0.2225 1119.4599 0.141142 -363.835588 -363.828023 -363.827078 -363.868062 28.243 -1634.070459 -1644.432515 -1653.915431 -1520.697780 17122 gdb_17123 O=C1CC(N1)C1CC1 6.66362 1.115170 1.020460 3.9604 69.81 -0.2444 0.0400 0.2844 1138.4756 0.142712 -363.873466 -363.865847 -363.864903 -363.905992 28.390 -1657.839245 -1668.167416 -1677.650959 -1544.499197 17123 gdb_17124 O=C1CC(N1)C1CN1 5.15844 1.323710 1.255040 3.4503 65.25 -0.2496 0.0212 0.2708 983.7808 0.131886 -379.912392 -379.905131 -379.904187 -379.944337 27.039 -1533.661489 -1543.325128 -1552.215675 -1426.334232 17124 gdb_17125 O=C1CC(N1)C1CO1 4.92136 1.374510 1.318000 4.6375 61.85 -0.2509 0.0325 0.2834 945.3083 0.118887 -399.792642 -399.785374 -399.784429 -399.824848 26.425 -1470.788225 -1479.558918 -1487.855842 -1370.362312 17125 gdb_17126 O=C1CC(O1)C1CC1 6.66103 1.157600 1.055670 4.3480 65.60 -0.2697 0.0144 0.2841 1096.9899 0.130801 -383.756490 -383.749254 -383.748310 -383.788561 26.803 -1596.706691 -1606.386644 -1615.277192 -1489.818690 17126 gdb_17127 O=C1CC(O1)C1CN1 4.94367 1.421320 1.330340 3.3642 60.95 -0.2577 0.0010 0.2587 932.7574 0.119762 -399.795456 -399.788446 -399.787502 -399.827293 25.638 -1472.554035 -1481.486626 -1489.784177 -1371.896571 17127 gdb_17128 O=C1CC(O1)C1CO1 4.71326 1.494800 1.414040 4.3577 57.47 -0.2779 0.0085 0.2864 888.1498 0.107015 -419.676333 -419.669475 -419.668530 -419.708024 24.806 -1410.074219 -1418.213638 -1425.917566 -1316.062703 17128 gdb_17129 C1CC1N2CC(=O)C2 6.99241 1.138770 1.028790 2.5539 70.24 -0.2321 -0.0235 0.2086 1121.5301 0.141277 -363.833861 -363.826316 -363.825372 -363.866119 28.168 -1632.986751 -1643.361357 -1652.844901 -1519.478531 17129 gdb_17130 CC1CC(C1)C1CC1 5.30345 1.062980 1.002840 0.0942 82.76 -0.2629 0.0883 0.3511 1275.8063 0.200707 -313.051919 -313.043422 -313.042478 -313.085119 32.515 -2054.414893 -2068.636129 -2081.084653 -1908.634512 17130 gdb_17131 CC1CC(C1)C1CO1 5.57735 1.162250 1.109470 1.6218 74.88 -0.2626 0.0883 0.3510 1147.7315 0.177032 -348.975146 -348.966994 -348.966050 -349.007996 30.564 -1869.905911 -1882.565906 -1893.828437 -1737.020841 17131 gdb_17132 CC1CC(C1)N1CC1 5.48175 1.127280 1.054780 0.9486 79.83 -0.2288 0.0822 0.3110 1206.9590 0.188947 -329.087525 -329.079249 -329.078305 -329.120444 31.473 -1928.153807 -1941.624543 -1953.480070 -1788.574470 17132 gdb_17133 CC1CC(O1)C1CC1 6.20314 1.098270 1.011950 1.5415 76.02 -0.2386 0.0924 0.3310 1223.4195 0.176885 -348.981236 -348.972956 -348.972012 -349.014621 30.856 -1873.727441 -1886.307114 -1897.569646 -1741.178088 17133 gdb_17134 CC1CC(O1)C1CN1 5.35446 1.273260 1.206150 2.1187 71.29 -0.2393 0.0753 0.3146 1072.5431 0.166063 -365.022858 -365.014843 -365.013899 -365.055719 29.636 -1751.241450 -1763.098232 -1773.767768 -1624.740655 17134 gdb_17135 CC1CC(O1)C1CO1 5.03316 1.341180 1.281880 1.4937 67.89 -0.2448 0.0812 0.3260 1021.7984 0.153273 -384.903881 -384.896043 -384.895099 -384.936444 28.850 -1688.853250 -1699.932549 -1710.009088 -1568.903022 17135 gdb_17136 OC1CC(C1)C1CC1 5.90608 1.058180 0.985560 1.4427 75.18 -0.2536 0.0802 0.3338 1224.8209 0.177189 -348.976747 -348.968535 -348.967591 -349.009665 31.338 -1870.910553 -1883.532897 -1894.795428 -1738.068153 17136 gdb_17137 OC1CC(C1)C1CO1 4.76274 1.273670 1.223770 3.0703 67.37 -0.2556 0.0749 0.3306 1038.0071 0.153601 -384.899660 -384.891874 -384.890929 -384.932021 29.342 -1686.204534 -1697.316464 -1707.392376 -1566.127550 17137 gdb_17138 OC1CC(C1)N1CC1 5.92509 1.137080 1.055430 2.4568 72.42 -0.2332 0.0809 0.3141 1146.9752 0.165470 -365.012804 -365.004867 -365.003923 -365.045276 30.236 -1744.932474 -1756.838202 -1767.507738 -1618.187579 17138 gdb_17139 OC1CN(C1)C1CC1 5.39813 1.152340 1.095560 1.4664 72.91 -0.2216 0.0840 0.3057 1137.3818 0.165623 -365.014178 -365.006244 -365.005300 -365.046754 30.122 -1745.794671 -1757.702282 -1768.371818 -1619.115037 17139 gdb_17140 C#CC12CC3C1CC23 4.09032 1.987120 1.603600 0.6160 76.37 -0.2506 0.0413 0.2920 824.2958 0.130751 -309.360378 -309.353901 -309.352957 -309.390680 26.321 -1621.494551 -1631.652039 -1640.542587 -1514.008535 17140 gdb_17141 C#CC12CC3C1CN23 4.24134 2.031610 1.650490 1.7053 72.77 -0.2346 0.0206 0.2553 794.7660 0.118887 -325.390179 -325.383795 -325.382851 -325.420409 25.610 -1491.590776 -1500.917442 -1509.214993 -1390.436952 17141 gdb_17142 C#CC12CC3C1OC23 4.24691 1.983680 1.594380 1.8023 68.62 -0.2385 0.0296 0.2680 795.4253 0.106243 -345.271110 -345.264794 -345.263850 -345.301354 25.175 -1429.144845 -1437.625629 -1445.330185 -1334.737371 17142 gdb_17143 C#CC12CN3C1CC23 4.30150 1.952020 1.597780 1.3452 72.17 -0.2437 0.0307 0.2744 810.2308 0.118925 -325.390954 -325.384553 -325.383609 -325.421257 25.594 -1492.077095 -1501.393094 -1509.690645 -1390.969080 17143 gdb_17144 C#CC12NC3C1NC23 4.27306 2.002500 1.619400 1.7346 68.93 -0.2314 0.0196 0.2511 787.4112 0.107697 -341.424383 -341.418141 -341.417196 -341.454559 24.935 -1364.449922 -1372.976514 -1380.680442 -1269.639587 17144 gdb_17145 C#CC12NC3C1OC23 4.34496 1.990660 1.609110 1.3766 65.00 -0.2439 0.0115 0.2554 775.6604 0.094574 -361.301587 -361.295384 -361.294440 -361.331775 24.494 -1299.665265 -1307.327778 -1314.439337 -1211.600025 17145 gdb_17146 C#CC12OC3C1CC23 4.25572 2.008740 1.635240 1.9701 68.46 -0.2371 0.0112 0.2483 787.0932 0.106238 -345.270490 -345.264196 -345.263252 -345.300706 25.120 -1428.755789 -1437.250379 -1444.954934 -1334.330745 17146 gdb_17147 C#CC12OC3C1NC23 4.35574 2.010000 1.632830 1.4924 65.03 -0.2452 0.0057 0.2509 770.9631 0.094548 -361.300750 -361.294558 -361.293614 -361.330909 24.483 -1299.140040 -1306.809455 -1313.921015 -1211.056602 17147 gdb_17148 C#CC12OC3C1OC23 4.43796 1.994020 1.620810 0.1531 61.25 -0.2526 -0.0027 0.2499 759.7604 0.081388 -381.177085 -381.170940 -381.169996 -381.207252 24.019 -1233.810078 -1240.620434 -1247.138997 -1152.469224 17148 gdb_17149 N#CC12CC3C1CC23 4.08461 2.010890 1.618770 4.2327 70.49 -0.2983 0.0208 0.3191 798.9671 0.120621 -325.467378 -325.461273 -325.460328 -325.497509 24.160 -1540.033843 -1549.535584 -1557.832508 -1438.817896 17149 gdb_17150 N#CC12CC3C1CN23 4.23419 2.056500 1.666050 4.3896 66.92 -0.2570 -0.0012 0.2558 770.0896 0.108628 -341.494649 -341.488620 -341.487676 -341.524712 23.534 -1408.542469 -1417.202721 -1424.907277 -1313.661226 17150 gdb_17151 N#CC12CC3C1NC23 4.17742 2.015920 1.618470 5.3113 66.85 -0.2503 0.0164 0.2666 782.3492 0.109146 -341.499002 -341.493018 -341.492074 -341.529052 23.466 -1411.274016 -1419.962506 -1427.667061 -1316.384615 17151 gdb_17152 N#CC12CC3C1OC23 4.24326 2.007280 1.609640 4.4525 62.89 -0.2616 0.0071 0.2687 770.1356 0.096052 -361.376415 -361.370468 -361.369523 -361.406480 23.035 -1346.620509 -1354.443664 -1361.554595 -1258.478085 17152 gdb_17153 N#CC12CN3C1CC23 4.29262 1.972760 1.611270 2.3837 66.49 -0.2630 0.0092 0.2722 785.4155 0.108671 -341.496530 -341.490477 -341.489533 -341.526671 23.532 -1409.722814 -1418.368005 -1426.072561 -1314.890516 17153 gdb_17154 N#CC12NC3C1CC23 4.17205 2.023660 1.636550 4.3770 66.68 -0.2529 0.0019 0.2548 778.7501 0.109046 -341.498071 -341.492075 -341.491131 -341.528145 23.505 -1410.689805 -1419.370765 -1427.075320 -1315.815464 17154 gdb_17155 N#CC12NC3C1NC23 4.26765 2.027400 1.635450 5.1809 63.15 -0.2514 -0.0030 0.2484 762.3216 0.097419 -357.528444 -357.522555 -357.521611 -357.558449 22.864 -1281.144965 -1289.003887 -1296.115447 -1192.604700 17155 gdb_17156 N#CC12NC3C1OC23 4.34538 2.011580 1.623390 4.0544 59.31 -0.2675 -0.0119 0.2556 751.1512 0.084247 -377.404679 -377.398826 -377.397881 -377.434700 22.442 -1215.752252 -1222.745212 -1229.263148 -1133.959591 17156 gdb_17157 N#CC12OC3C1CC23 4.25345 2.032060 1.651000 4.5716 62.71 -0.2616 -0.0121 0.2495 762.4169 0.095921 -361.373347 -361.367402 -361.366458 -361.403397 23.073 -1344.695311 -1352.519721 -1359.631280 -1256.543474 17157 gdb_17158 N#CC12OC3C1NC23 4.35431 2.033220 1.648650 5.1162 59.31 -0.2646 -0.0180 0.2466 746.3795 0.084196 -377.402712 -377.396869 -377.395925 -377.432702 22.451 -1214.517942 -1221.517177 -1228.035741 -1132.705828 17158 gdb_17159 N#CC12OC3C1OC23 4.44356 2.013220 1.634870 3.7216 55.62 -0.2789 -0.0274 0.2515 735.7150 0.070986 -397.278040 -397.272235 -397.271291 -397.308041 22.013 -1148.556078 -1154.690606 -1160.616174 -1073.488431 17159 gdb_17160 O=CC12CC3C1CC23 4.18643 1.898230 1.557870 2.9555 70.28 -0.2438 -0.0269 0.2169 830.5500 0.130810 -346.535583 -346.529083 -346.528139 -346.566342 25.129 -1594.761413 -1604.903841 -1613.794388 -1487.306144 17160 gdb_17161 O=CC12CC3C1CN23 4.30745 1.944640 1.603240 2.9719 66.49 -0.2458 -0.0410 0.2048 801.1334 0.118799 -362.564138 -362.557673 -362.556729 -362.594963 24.544 -1464.075761 -1473.350971 -1481.648523 -1363.039282 17161 gdb_17162 O=CC12CC3C1OC23 4.31211 1.903150 1.549350 2.2180 62.26 -0.2378 -0.0365 0.2013 799.5056 0.106316 -382.446498 -382.440143 -382.439199 -382.477252 23.994 -1402.526541 -1410.982224 -1418.686780 -1308.183073 17162 gdb_17163 O=CC12CN3C1CC23 4.39010 1.870250 1.552870 2.0999 66.15 -0.2307 -0.0382 0.1925 816.3067 0.118884 -362.564271 -362.557813 -362.556869 -362.595092 24.516 -1464.159220 -1473.438823 -1481.736374 -1363.120230 17163 gdb_17164 O=CC12NC3C1NC23 4.39502 1.925650 1.584690 3.7731 62.79 -0.2364 -0.0357 0.2007 789.1503 0.107792 -378.600726 -378.594466 -378.593521 -378.631315 23.769 -1338.430889 -1346.945558 -1354.649486 -1243.623692 17164 gdb_17165 O=CC12NC3C1OC23 4.48382 1.906570 1.570970 2.3490 58.77 -0.2444 -0.0441 0.2003 778.0595 0.094582 -398.476579 -398.470340 -398.469396 -398.507224 23.371 -1272.798468 -1280.437762 -1287.549322 -1184.763975 17165 gdb_17166 O=CC12OC3C1CC23 4.45095 1.916750 1.599440 4.2933 62.72 -0.2481 -0.0388 0.2094 791.1324 0.106178 -382.444836 -382.438520 -382.437576 -382.475446 24.002 -1401.483621 -1409.963777 -1417.668333 -1307.049791 17166 gdb_17167 O=CC12OC3C1NC23 4.51742 1.928700 1.599060 4.1644 59.06 -0.2452 -0.0416 0.2036 773.0559 0.094575 -398.475896 -398.469687 -398.468743 -398.506456 23.335 -1272.369879 -1280.027999 -1287.139558 -1184.282048 17167 gdb_17168 O=CC12OC3C1OC23 4.61856 1.906490 1.583700 2.6374 55.17 -0.2512 -0.0503 0.2009 762.4771 0.081330 -418.350832 -418.344652 -418.343708 -418.381433 22.919 -1206.162032 -1212.949797 -1219.468360 -1124.837493 17168 gdb_17169 CCC12CC3C1CC23 3.76455 1.809980 1.541740 0.2260 79.16 -0.2792 0.0945 0.3737 924.9486 0.177801 -311.801968 -311.794684 -311.793740 -311.833366 28.990 -1897.911011 -1911.116310 -1922.378842 -1764.370820 17169 gdb_17170 CCC12CC3C1CN23 3.84777 1.884750 1.613060 1.5940 75.58 -0.2257 0.0940 0.3197 885.1572 0.166054 -327.835656 -327.828458 -327.827514 -327.866988 28.301 -1770.446362 -1782.816447 -1793.485983 -1643.242131 17170 gdb_17171 CCC12CC3C1OC23 3.86295 1.818410 1.537210 1.8514 71.26 -0.2289 0.0783 0.3072 893.0927 0.153481 -347.715223 -347.708087 -347.707143 -347.746590 27.802 -1707.144510 -1718.664947 -1728.741487 -1586.699805 17171 gdb_17172 CCC12CN3C1CC23 3.92450 1.786390 1.539320 1.9981 75.19 -0.2249 0.0853 0.3101 910.4010 0.166054 -327.833427 -327.826207 -327.825263 -327.864860 28.293 -1769.047645 -1781.403925 -1792.073460 -1641.906791 17172 gdb_17173 CCC12NC3C1NC23 3.93248 1.831790 1.565780 1.2549 71.61 -0.2219 0.0654 0.2873 883.2566 0.154952 -343.871731 -343.864657 -343.863713 -343.903051 27.623 -1644.479578 -1656.038294 -1666.114834 -1523.645190 17173 gdb_17174 CCC12NC3C1OC23 3.99511 1.818620 1.554830 1.5239 67.54 -0.2345 0.0566 0.2911 871.6288 0.141877 -363.748749 -363.741713 -363.740768 -363.780086 27.167 -1579.578205 -1590.272213 -1599.755129 -1465.492049 17174 gdb_17175 CCC12OC3C1CC23 3.99235 1.831660 1.590870 1.6526 71.37 -0.2275 0.0873 0.3148 880.6921 0.153394 -347.719220 -347.712064 -347.711120 -347.750607 27.889 -1709.652663 -1721.160551 -1731.237090 -1589.220508 17175 gdb_17176 CCC12OC3C1NC23 4.04347 1.841130 1.590220 0.9705 67.82 -0.2351 0.0615 0.2966 862.9980 0.141826 -363.751221 -363.744168 -363.743224 -363.782563 27.208 -1581.129407 -1591.812748 -1601.296291 -1467.046389 17176 gdb_17177 CCC12OC3C1OC23 4.11644 1.824790 1.578160 0.5853 63.90 -0.2428 0.0537 0.2965 851.7219 0.128710 -383.627380 -383.620377 -383.619433 -383.658723 26.735 -1515.689004 -1525.515167 -1534.405715 -1408.344177 17177 gdb_17178 COC12CC3C1CC23 3.86743 1.971530 1.647420 1.0965 72.18 -0.2457 0.0979 0.3436 851.5181 0.154057 -347.719704 -347.712678 -347.711734 -347.750895 27.378 -1709.956377 -1721.545841 -1731.622381 -1589.401231 17178 gdb_17179 COC12CC3C1OC23 4.01718 1.955280 1.631440 2.5965 64.40 -0.2285 0.0769 0.3054 823.9542 0.129603 -383.629721 -383.622839 -383.621895 -383.660943 26.207 -1517.158002 -1527.060094 -1535.950642 -1409.737247 17179 gdb_17180 COC12CN3C1CC23 4.03810 1.941910 1.642480 1.7351 68.57 -0.2426 0.0862 0.3287 837.6017 0.142319 -363.753488 -363.746517 -363.745573 -363.784735 26.642 -1582.551970 -1593.286767 -1602.770310 -1468.409338 17180 gdb_17181 OCC12CC3C1CC23 3.83945 1.846470 1.567980 1.3611 72.38 -0.2630 0.0730 0.3360 871.6120 0.154350 -347.720998 -347.713917 -347.712973 -347.752260 27.693 -1710.768374 -1722.323325 -1732.399864 -1590.257781 17181 gdb_17182 OCC12CC3C1OC23 3.93951 1.858730 1.564700 1.8475 64.43 -0.2309 0.0663 0.2972 838.8716 0.130032 -383.634019 -383.627087 -383.626143 -383.665247 26.506 -1519.855036 -1529.725752 -1538.616300 -1412.438045 17182 gdb_17183 OCC12CN3C1CC23 4.00705 1.821140 1.564920 2.9541 68.42 -0.2261 0.0659 0.2920 856.9468 0.142599 -363.751952 -363.744946 -363.744002 -363.783228 26.994 -1581.588116 -1592.300950 -1601.784493 -1467.463682 17183 gdb_17184 OCC12NC3C1NC23 3.72471 2.188230 1.660650 2.9736 64.37 -0.2366 0.0486 0.2852 787.6800 0.132020 -379.792509 -379.785881 -379.784937 -379.823487 25.841 -1458.433827 -1468.494679 -1477.385227 -1350.499769 17184 gdb_17185 OCC12NC3C1OC23 4.06191 1.865840 1.590940 1.4437 60.70 -0.2349 0.0540 0.2889 815.8114 0.118424 -399.667496 -399.660655 -399.659711 -399.698666 25.879 -1392.257983 -1401.296623 -1409.594174 -1291.181971 17185 gdb_17186 OCC12OC3C1CC23 4.12153 1.859010 1.612330 2.0151 64.12 -0.2393 0.0679 0.3073 827.6506 0.130360 -383.639385 -383.632622 -383.631678 -383.670379 26.296 -1523.222249 -1533.199015 -1542.089562 -1415.658421 17186 gdb_17187 OCC12OC3C1NC23 4.17324 1.866350 1.609000 2.2892 60.59 -0.2403 0.0488 0.2891 810.7427 0.118720 -399.670727 -399.664050 -399.663105 -399.701705 25.660 -1394.285465 -1403.427016 -1411.723940 -1293.088971 17187 gdb_17188 OCC12OC3C1OC23 4.24939 1.847870 1.595710 1.2919 56.73 -0.2473 0.0404 0.2877 799.7070 0.105576 -419.546465 -419.539829 -419.538885 -419.577462 25.194 -1328.580880 -1336.859606 -1344.564162 -1234.133873 17188 gdb_17189 CC1C2CC1C21CC1 4.63726 1.592930 1.416300 0.1599 80.37 -0.2634 0.1056 0.3690 969.1143 0.177739 -311.799549 -311.792211 -311.791267 -311.830588 29.769 -1896.393066 -1909.564480 -1920.827012 -1762.627600 17189 gdb_17190 CC1C2CC1C21CO1 4.92193 1.595900 1.434860 1.8996 72.45 -0.2530 0.0982 0.3512 925.2272 0.154075 -347.726092 -347.719061 -347.718116 -347.756915 28.025 -1713.964905 -1725.551231 -1735.627143 -1593.178835 17190 gdb_17191 CC1C2OC1C21CC1 4.98336 1.587730 1.421760 1.8258 73.06 -0.2323 0.0885 0.3208 937.9651 0.153176 -347.712282 -347.705088 -347.704144 -347.743227 28.640 -1705.299006 -1716.783048 -1726.859587 -1584.589492 17191 gdb_17192 CC1C2OC1C21CN1 5.14152 1.593410 1.433720 2.6462 69.28 -0.2370 0.0780 0.3149 913.1917 0.141998 -363.753282 -363.746276 -363.745332 -363.784078 27.694 -1582.422703 -1593.135537 -1602.619080 -1467.997065 17192 gdb_17193 CC1C2OC1C21CO1 5.27979 1.594520 1.441020 3.1886 65.34 -0.2451 0.0741 0.3192 894.3989 0.129339 -383.635560 -383.628678 -383.627734 -383.666282 26.896 -1520.822027 -1530.724119 -1539.614667 -1413.087517 17193 gdb_17194 CN1C2CC1C21CN1 3.36792 2.196120 1.604850 1.4835 72.96 -0.2169 0.0756 0.2925 846.9246 0.154427 -343.866822 -343.859741 -343.858797 -343.897653 28.219 -1641.399137 -1652.953460 -1663.029999 -1520.257897 17194 gdb_17195 CN1C2CC1C21CO1 3.42347 2.200850 1.614830 1.4352 69.06 -0.2250 0.0802 0.3052 828.8245 0.141738 -363.751379 -363.744396 -363.743451 -363.782183 27.454 -1581.228554 -1591.955820 -1601.438736 -1466.807935 17195 gdb_17196 OC1C2CC1C21CC1 4.74312 1.619090 1.437350 1.4502 72.51 -0.2512 0.0735 0.3248 912.6845 0.154294 -347.726498 -347.719484 -347.718540 -347.757213 28.508 -1714.219674 -1725.816667 -1735.893207 -1593.365833 17196 gdb_17197 OC1C2CC1C21CN1 4.99437 1.616980 1.455260 2.6622 68.84 -0.2368 0.0768 0.3136 886.5714 0.143340 -363.768558 -363.761742 -363.760798 -363.799103 27.469 -1592.008531 -1602.840591 -1612.324135 -1477.425387 17197 gdb_17198 OC1C2CC1C21CO1 5.04660 1.619860 1.454840 0.3926 64.71 -0.2482 0.0639 0.3120 869.7515 0.130486 -383.651076 -383.644337 -383.643392 -383.681613 26.846 -1530.558457 -1540.550283 -1549.440203 -1422.707858 17198 gdb_17199 OC1C2NC1C21CN1 5.20978 1.613400 1.454660 2.1194 65.19 -0.2395 0.0683 0.3078 869.7325 0.132314 -379.806919 -379.800430 -379.799486 -379.837253 26.232 -1467.476232 -1477.624308 -1486.514855 -1359.138058 17199 gdb_17200 OC1C2NC1C21CO1 5.38472 1.610910 1.461450 1.4718 61.40 -0.2509 0.0728 0.3237 851.3391 0.119567 -399.689693 -399.683307 -399.682362 -399.719977 25.500 -1406.186801 -1415.510957 -1423.807881 -1304.554815 17200 gdb_17201 OC1C2OC1C21CC1 5.15780 1.612480 1.446570 1.9012 65.32 -0.2489 0.0698 0.3187 880.4216 0.130247 -383.641157 -383.634510 -383.633566 -383.671649 26.769 -1524.334195 -1534.383752 -1543.274299 -1416.455358 17201 gdb_17202 OC1C2OC1C21CN1 5.32403 1.617520 1.457950 2.0722 61.61 -0.2479 0.0621 0.3100 856.3039 0.119009 -399.680899 -399.674429 -399.673485 -399.711251 25.857 -1400.668486 -1409.939932 -1418.237483 -1299.079172 17202 gdb_17203 OC1C2OC1C21CO1 5.47303 1.617710 1.464720 2.0828 57.76 -0.2591 0.0534 0.3125 838.0189 0.106269 -419.562164 -419.555806 -419.554862 -419.592452 25.101 -1338.432144 -1346.885318 -1354.589873 -1243.540233 17203 gdb_17204 C1CC11CC2CCC12 4.08883 1.761370 1.529530 0.1680 78.42 -0.2549 0.0837 0.3386 917.6907 0.178442 -311.828990 -311.821812 -311.820867 -311.860661 28.752 -1914.867559 -1928.139374 -1939.401278 -1781.498679 17204 gdb_17205 C1CC11CC2COC12 4.27777 1.812790 1.566750 1.6825 71.64 -0.2371 0.0701 0.3072 870.1794 0.154774 -347.751344 -347.744468 -347.743524 -347.782549 26.984 -1729.810762 -1741.494352 -1751.570892 -1609.264401 17205 gdb_17206 C1CC11CC2OCC12 4.35582 1.766630 1.550960 1.7187 71.38 -0.2390 0.0733 0.3123 874.0302 0.154702 -347.751229 -347.744395 -347.743451 -347.782251 27.028 -1729.738599 -1741.448544 -1751.525084 -1609.077403 17206 gdb_17207 C1CC11NC2COC12 4.48073 1.826260 1.590120 2.2543 68.22 -0.2192 0.0708 0.2901 846.4987 0.143204 -363.789515 -363.782782 -363.781838 -363.820449 26.505 -1605.159237 -1616.043380 -1625.526924 -1490.820194 17207 gdb_17208 C1CC11OC2CCC12 4.44546 1.792850 1.586830 1.5904 71.51 -0.2225 0.0757 0.2982 869.9586 0.154261 -347.754218 -347.747310 -347.746365 -347.785347 27.401 -1731.614223 -1743.277733 -1753.353645 -1611.020171 17208 gdb_17209 C1CC11OC2COC12 4.58530 1.854660 1.630490 1.0707 64.66 -0.2339 0.0592 0.2930 821.8376 0.130506 -383.672912 -383.666317 -383.665373 -383.703691 25.634 -1544.260743 -1554.342931 -1563.233478 -1436.562001 17209 gdb_17210 C1NC11CC2COC12 4.35369 1.823920 1.570400 1.0638 67.97 -0.2360 0.0610 0.2969 847.8817 0.143570 -363.792434 -363.785729 -363.784785 -363.823473 26.077 -1606.990936 -1617.892650 -1627.376193 -1492.717782 17210 gdb_17211 C1NC11CC2OCC12 4.43840 1.776920 1.555200 1.8637 67.75 -0.2440 0.0657 0.3097 851.5801 0.143464 -363.792570 -363.785893 -363.784949 -363.823491 26.132 -1607.076277 -1617.995561 -1627.479104 -1492.729077 17211 gdb_17212 C1NC11CN2CCC12 4.31340 1.798830 1.560460 2.3043 71.21 -0.2130 0.0642 0.2772 868.4960 0.155769 -343.904609 -343.897788 -343.896844 -343.935754 26.816 -1665.110819 -1676.828295 -1686.904834 -1544.166617 17212 gdb_17213 C1OC11CC2CCC12 4.21202 1.781690 1.538630 1.8143 70.90 -0.2541 0.0688 0.3229 877.0881 0.154442 -347.754581 -347.747679 -347.746735 -347.785879 27.149 -1731.842009 -1743.509284 -1753.585823 -1611.354006 17213 gdb_17214 C1OC11CC2COC12 4.44378 1.824700 1.569770 1.9049 64.05 -0.2427 0.0518 0.2945 831.7857 0.130707 -383.674808 -383.668186 -383.667242 -383.705799 25.415 -1545.450501 -1555.515745 -1564.406292 -1437.884790 17214 gdb_17215 C1OC11CC2OCC12 4.52326 1.780870 1.556220 0.7022 63.98 -0.2505 0.0587 0.3093 834.7654 0.130603 -383.675965 -383.669377 -383.668432 -383.706837 25.453 -1546.176528 -1556.263108 -1565.153028 -1438.536145 17215 gdb_17216 C1OC11CN2CCC12 4.38093 1.803550 1.563090 2.4682 67.41 -0.2189 0.0637 0.2826 851.5826 0.142931 -363.787585 -363.780863 -363.779918 -363.818632 26.130 -1603.948145 -1614.839191 -1624.322107 -1489.680011 17216 gdb_17217 C#CC12CC3CC1C23 5.34244 1.674270 1.521510 0.9814 76.21 -0.2306 0.0423 0.2729 857.8412 0.131068 -309.385702 -309.379183 -309.378239 -309.415988 26.590 -1637.385589 -1647.516722 -1656.407269 -1529.889532 17217 gdb_17218 C#CC12CC3CC1N23 5.56485 1.707150 1.541280 1.8483 72.27 -0.2399 0.0229 0.2628 833.9192 0.119569 -325.433382 -325.426981 -325.426037 -325.463609 25.604 -1518.701047 -1528.017045 -1536.314597 -1417.545341 17218 gdb_17219 C#CC12CC3CN1C23 5.45065 1.718300 1.557440 2.0593 72.52 -0.2362 0.0330 0.2692 830.2927 0.119321 -325.421194 -325.414826 -325.413882 -325.451371 25.640 -1511.052967 -1520.389674 -1528.687225 -1409.865886 17219 gdb_17220 C#CC12CC3OC1C23 5.58410 1.683180 1.540720 1.4033 68.63 -0.2284 0.0319 0.2602 818.8307 0.106645 -345.298267 -345.291950 -345.291006 -345.328461 25.268 -1446.186107 -1454.666263 -1462.370819 -1351.747257 17220 gdb_17221 C#CC12CN3CC1C23 5.63326 1.680020 1.531160 1.1398 72.44 -0.2266 0.0329 0.2595 836.0245 0.119420 -325.412098 -325.405717 -325.404773 -325.442305 25.670 -1505.345145 -1514.673694 -1522.971246 -1404.176889 17221 gdb_17222 C#CC12OC3CC1C23 5.60272 1.730000 1.583650 1.9903 68.76 -0.2288 0.0162 0.2450 809.9574 0.106627 -345.296566 -345.290286 -345.289342 -345.326705 25.162 -1445.118714 -1453.622088 -1461.326644 -1350.645352 17222 gdb_17223 N#CC12CC3CC1C23 5.32494 1.693100 1.535270 4.5585 70.21 -0.2688 0.0211 0.2899 830.7761 0.121030 -325.493357 -325.487239 -325.486295 -325.523455 24.313 -1556.335899 -1565.829483 -1574.127034 -1455.099245 17223 gdb_17224 N#CC12CC3CC1N23 5.54797 1.725450 1.554090 4.8692 66.36 -0.2701 0.0001 0.2702 807.8171 0.109370 -341.538407 -341.532381 -341.531437 -341.568455 23.451 -1436.001008 -1444.663142 -1452.367698 -1341.110352 17224 gdb_17225 N#CC12CC3CN1C23 5.43501 1.737480 1.571860 5.2791 66.57 -0.2657 0.0108 0.2765 803.8013 0.109159 -341.526772 -341.520781 -341.519837 -341.556770 23.470 -1428.699941 -1437.384038 -1445.088594 -1333.777910 17225 gdb_17226 N#CC12CC3NC1C23 5.45874 1.702320 1.550900 4.6477 66.50 -0.2414 0.0152 0.2567 808.3272 0.109479 -341.522979 -341.516979 -341.516035 -341.553004 23.676 -1426.319799 -1434.998249 -1442.702804 -1331.414711 17226 gdb_17227 N#CC12CC3OC1C23 5.56650 1.701480 1.554170 3.7185 62.85 -0.2579 0.0098 0.2677 792.2817 0.096541 -361.404611 -361.398690 -361.397746 -361.434618 23.015 -1364.313753 -1372.153223 -1379.264782 -1276.134933 17227 gdb_17228 N#CC12CN3CC1C23 5.61278 1.698280 1.544520 3.2688 66.60 -0.2513 0.0106 0.2619 809.3050 0.109287 -341.518357 -341.512362 -341.511418 -341.548385 23.458 -1423.419453 -1432.101040 -1439.805595 -1328.516247 17228 gdb_17229 N#CC12NC3CC1C23 5.47529 1.724550 1.570100 4.5728 66.60 -0.2398 0.0054 0.2452 804.3467 0.109438 -341.521136 -341.515139 -341.514195 -341.551152 23.660 -1425.163300 -1433.843632 -1441.548188 -1330.252564 17229 gdb_17230 N#CC12OC3CC1C23 5.59000 1.748830 1.598170 4.9027 62.89 -0.2576 -0.0075 0.2501 783.8643 0.096396 -361.400343 -361.394437 -361.393493 -361.430305 23.014 -1361.635544 -1369.484427 -1376.595986 -1273.428487 17230 gdb_17231 O=CC12CC3CC1C23 4.86458 1.774080 1.551820 2.9806 69.82 -0.2437 -0.0222 0.2215 834.3482 0.131256 -346.565048 -346.558539 -346.557595 -346.595711 25.251 -1613.250965 -1623.387746 -1632.278293 -1505.735456 17231 gdb_17232 O=CC12CC3CC1N23 5.27081 1.706160 1.532090 3.2110 66.06 -0.2503 -0.0316 0.2187 828.8011 0.119767 -362.612681 -362.606310 -362.605366 -362.643254 24.354 -1494.536930 -1503.871127 -1512.168678 -1393.342319 17232 gdb_17233 O=CC12CC3CN1C23 5.16399 1.727990 1.544910 3.4073 66.23 -0.2500 -0.0288 0.2212 823.9050 0.119614 -362.602090 -362.595761 -362.594817 -362.632594 24.347 -1487.890982 -1497.251534 -1505.549086 -1386.653073 17233 gdb_17234 O=CC12CC3OC1C23 5.07681 1.784690 1.582440 2.5122 62.59 -0.2442 -0.0284 0.2158 793.3759 0.106748 -382.477115 -382.470769 -382.469825 -382.507730 24.024 -1421.738984 -1430.200315 -1437.904871 -1327.308292 17234 gdb_17235 O=CC12CN3CC1C23 5.12231 1.775520 1.560660 1.6315 65.92 -0.2353 -0.0319 0.2034 813.0369 0.119501 -362.589804 -362.583392 -362.582448 -362.620467 24.428 -1480.181407 -1489.489875 -1497.787427 -1379.043271 17235 gdb_17236 O=CC12OC3CC1C23 5.11167 1.809730 1.598600 2.7697 62.47 -0.2455 -0.0348 0.2107 791.8213 0.106665 -382.477275 -382.470964 -382.470019 -382.507811 24.005 -1421.839385 -1430.322679 -1438.026607 -1327.359120 17236 gdb_17237 CCC12CC3CC1C23 4.31597 1.585930 1.526260 0.2951 78.28 -0.2383 0.0935 0.3318 950.8165 0.178303 -311.825774 -311.818471 -311.817527 -311.857169 29.125 -1912.849490 -1926.042867 -1937.305398 -1779.307417 17237 gdb_17238 CCC12CC3CC1N23 4.89792 1.633260 1.478360 1.5933 74.50 -0.2362 0.0943 0.3305 929.1037 0.166896 -327.877933 -327.870730 -327.869786 -327.909314 28.201 -1796.975560 -1809.342508 -1820.012043 -1669.802077 17238 gdb_17239 CCC12CC3CN1C23 4.35977 1.652190 1.586280 1.5553 74.59 -0.2316 0.0894 0.3210 913.0427 0.166552 -327.866551 -327.859338 -327.858394 -327.898010 28.279 -1789.833253 -1802.193925 -1812.863461 -1662.708715 17239 gdb_17240 CCC12CC3OC1C23 4.47092 1.595740 1.549670 1.8678 70.61 -0.2241 0.0793 0.3034 910.3924 0.153914 -347.738541 -347.731422 -347.730478 -347.769906 27.805 -1721.776764 -1733.307870 -1743.384409 -1601.330804 17240 gdb_17241 CCC12CN3CC1C23 4.51225 1.588020 1.530380 1.8445 74.35 -0.2190 0.0822 0.3012 930.2448 0.166648 -327.852754 -327.845556 -327.844612 -327.884140 28.267 -1781.175511 -1793.545596 -1804.215132 -1654.005165 17241 gdb_17242 CCC12OC3CC1C23 4.44508 1.664910 1.623040 1.5590 70.90 -0.2251 0.0869 0.3120 890.9333 0.153984 -347.743367 -347.736258 -347.735314 -347.774679 27.799 -1724.805123 -1736.342503 -1746.419043 -1604.325905 17242 gdb_17243 COC12CC3CC1C23 4.50135 1.708490 1.617930 0.8718 71.27 -0.2342 0.1010 0.3352 875.9345 0.154343 -347.737983 -347.730944 -347.730000 -347.769107 27.589 -1721.426614 -1733.007921 -1743.084460 -1600.829425 17243 gdb_17244 COC12CC3OC1C23 4.66889 1.717980 1.642250 1.0445 63.60 -0.2169 0.0780 0.2950 836.5918 0.129959 -383.649808 -383.642940 -383.641996 -383.680959 26.268 -1529.762776 -1539.673653 -1548.564200 -1422.297467 17244 gdb_17245 COC12CN3CC1C23 4.70022 1.714060 1.624080 2.0568 67.57 -0.2173 0.0812 0.2984 855.1491 0.142659 -363.764236 -363.757301 -363.756357 -363.795349 26.725 -1589.296437 -1600.053824 -1609.537367 -1475.069719 17245 gdb_17246 OCC12CC3CC1C23 4.42315 1.597540 1.529370 1.7198 71.07 -0.2471 0.0804 0.3275 901.0584 0.155087 -347.746848 -347.739836 -347.738892 -347.778012 27.717 -1726.989482 -1738.587731 -1748.664270 -1606.417392 17246 gdb_17247 OCC12CC3CC1N23 4.97662 1.676010 1.528800 2.1085 67.16 -0.2469 0.0818 0.3287 865.0891 0.143939 -363.800571 -363.793798 -363.792853 -363.831523 26.524 -1612.096976 -1622.956020 -1632.438936 -1497.769229 17247 gdb_17248 OCC12CC3CN1C23 4.42902 1.701800 1.607290 2.3554 67.24 -0.2424 0.0839 0.3263 856.2633 0.143641 -363.788113 -363.781307 -363.780363 -363.819227 26.611 -1604.279469 -1615.117805 -1624.601348 -1490.053378 17248 gdb_17249 OCC12CC3OC1C23 4.58479 1.602330 1.546620 2.2384 63.41 -0.2304 0.0599 0.2903 863.6138 0.130594 -383.657846 -383.650949 -383.650005 -383.689137 26.466 -1534.806693 -1544.699372 -1553.589920 -1427.429235 17249 gdb_17250 OCC12CN3CC1C23 4.63425 1.597170 1.530870 1.7718 67.20 -0.2252 0.0716 0.2968 881.2175 0.143402 -363.773121 -363.766220 -363.765276 -363.804245 26.868 -1594.871854 -1605.650576 -1615.134120 -1480.652039 17250 gdb_17251 OCC12OC3CC1C23 4.56014 1.678110 1.630510 1.9913 63.61 -0.2356 0.0664 0.3020 842.3963 0.130826 -383.663135 -383.656336 -383.655392 -383.694280 26.307 -1538.125588 -1548.079763 -1556.970311 -1430.656514 17251 gdb_17252 C1CC11CC2CC1C2 4.07160 1.824460 1.799920 0.2069 78.41 -0.2572 0.1009 0.3581 857.0914 0.180118 -311.847382 -311.840890 -311.839946 -311.877590 27.563 -1926.408704 -1940.110991 -1951.373522 -1792.121778 17252 gdb_17253 C1CC11CC2CC1O2 4.23338 1.848660 1.823240 1.6408 70.89 -0.2411 0.0939 0.3350 819.7549 0.155808 -347.766282 -347.759923 -347.758978 -347.796474 26.326 -1739.184492 -1751.192504 -1761.268416 -1618.002464 17253 gdb_17254 C1CC11OC2CC1C2 4.28091 1.895790 1.894090 1.5085 71.55 -0.2215 0.0910 0.3124 806.1513 0.155525 -347.765695 -347.759396 -347.758452 -347.795737 26.444 -1738.816144 -1750.861807 -1760.938346 -1617.539989 17254 gdb_17255 C1NC11CC2CC1O2 4.31468 1.873120 1.838910 1.0006 67.31 -0.2367 0.0717 0.3084 795.3858 0.144666 -363.807478 -363.801290 -363.800346 -363.837553 25.383 -1616.431181 -1627.657317 -1637.140861 -1501.553108 17255 gdb_17256 C1OC11CC2CC1C2 4.23661 1.860730 1.823450 1.8421 71.00 -0.2532 0.0950 0.3482 814.6172 0.156183 -347.773538 -347.767301 -347.766357 -347.803621 25.921 -1743.737697 -1755.822265 -1765.898805 -1622.487270 17256 gdb_17257 C1OC11CC2CC1O2 4.39548 1.888360 1.849350 0.6187 63.48 -0.2441 0.0821 0.3261 776.9255 0.131866 -383.690755 -383.684661 -383.683716 -383.720793 24.677 -1555.457387 -1565.853956 -1574.743876 -1447.293660 17257 gdb_17258 CC12CC(C1)C21CC1 3.00923 2.091080 1.758030 0.2208 79.96 -0.2622 0.0941 0.3563 878.7303 0.177435 -311.807703 -311.800286 -311.799341 -311.838739 30.110 -1901.509775 -1914.631615 -1925.893519 -1767.742426 17258 gdb_17259 CC12CC(C1)C21CO1 3.08532 2.148470 1.781030 1.7315 72.34 -0.2521 0.0981 0.3501 837.1108 0.153721 -347.734948 -347.727796 -347.726852 -347.765843 28.394 -1719.522125 -1731.032522 -1741.109062 -1598.781235 17259 gdb_17260 CC12CC(O1)C21CC1 3.18527 2.064000 1.765570 1.7941 72.60 -0.2279 0.0893 0.3173 847.1289 0.152697 -347.720761 -347.713382 -347.712438 -347.751886 29.192 -1710.619654 -1721.987607 -1732.064147 -1590.023092 17260 gdb_17261 CC12CC(O1)C21CN1 3.22736 2.091080 1.778220 1.8307 68.85 -0.2375 0.0675 0.3050 823.9798 0.141582 -363.762700 -363.755490 -363.754545 -363.793713 28.236 -1588.332583 -1598.917405 -1608.400321 -1474.043114 17261 gdb_17262 CC12CC(O1)C21CO1 3.27362 2.102280 1.783090 0.4642 65.19 -0.2451 0.0814 0.3265 807.7238 0.128930 -383.646691 -383.639590 -383.638646 -383.677653 27.453 -1527.806830 -1537.571498 -1546.462045 -1420.222922 17262 gdb_17263 CC12CN(C1)C21CC1 3.08446 2.123500 1.777310 1.8977 76.16 -0.2282 0.0883 0.3165 856.4577 0.165723 -327.834582 -327.827274 -327.826330 -327.865543 29.386 -1769.772418 -1782.073477 -1792.743012 -1642.335380 17263 gdb_17264 OC12CC(C1)C21CC1 3.10622 2.125680 1.802810 1.2975 72.67 -0.2536 0.0787 0.3323 830.4905 0.153936 -347.734923 -347.727783 -347.726839 -347.765717 28.920 -1719.506437 -1731.024365 -1741.100904 -1598.702169 17264 gdb_17265 OC12CC(C1)C21CN1 3.14137 2.169190 1.822130 2.1333 68.77 -0.2365 0.0696 0.3061 805.4633 0.142895 -363.777847 -363.770882 -363.769938 -363.808510 27.950 -1597.837462 -1608.576023 -1618.059567 -1483.328365 17265 gdb_17266 OC12CC(C1)C21CO1 3.19756 2.169370 1.819580 2.5289 65.06 -0.2539 0.0735 0.3274 791.2488 0.130116 -383.660298 -383.653431 -383.652487 -383.690914 27.231 -1536.345345 -1546.256850 -1555.147397 -1428.544319 17266 gdb_17267 OC12CN(C1)C21CC1 3.17145 2.161110 1.821020 1.6892 69.18 -0.2458 0.0701 0.3159 808.2209 0.142260 -363.763980 -363.756974 -363.756029 -363.794663 28.127 -1589.135795 -1599.848628 -1609.331544 -1474.639247 17267 gdb_17268 CC1CC1CC1CC1 4.60477 1.025680 0.960530 0.1969 82.23 -0.2585 0.0911 0.3496 1323.3598 0.200085 -313.047025 -313.038071 -313.037127 -313.081261 33.463 -2051.343864 -2065.278329 -2077.726852 -1906.213582 17268 gdb_17269 CC1CC1CC1CO1 5.35076 0.977920 0.911740 1.6974 75.90 -0.2581 0.0933 0.3513 1324.7357 0.176220 -348.970840 -348.962165 -348.961221 -349.004780 31.675 -1867.203858 -1879.535665 -1890.798196 -1735.002772 17269 gdb_17270 CC1CC1CN1CC1 4.75933 1.077080 0.999760 0.9946 79.42 -0.2289 0.0878 0.3167 1260.6226 0.188479 -329.080824 -329.072130 -329.071186 -329.114529 32.331 -1923.948869 -1937.157306 -1949.012834 -1784.862754 17270 gdb_17271 CC1CC1OC1CC1 4.47019 1.187320 1.103250 0.9311 75.69 -0.2340 0.0841 0.3180 1173.3092 0.175794 -348.964476 -348.955889 -348.954945 -348.998147 32.013 -1863.210390 -1875.597418 -1886.859950 -1730.840504 17271 gdb_17272 CC1CN1CC1CC1 4.85289 1.076920 0.998640 1.0513 79.39 -0.2201 0.0896 0.3097 1263.4890 0.188320 -329.081990 -329.073281 -329.072336 -329.115688 32.478 -1924.680545 -1937.879569 -1949.734469 -1785.590037 17272 gdb_17273 CC1CN1CC1CN1 4.95163 1.165600 1.079800 2.8185 75.62 -0.2312 0.0865 0.3177 1169.7880 0.177471 -345.122558 -345.114062 -345.113118 -345.156217 31.292 -1801.533158 -1813.976662 -1825.239193 -1668.795552 17273 gdb_17274 CC1CN1CC1CO1 5.07541 1.060580 0.984430 2.1093 71.95 -0.2302 0.0857 0.3159 1230.8049 0.164359 -365.003957 -364.995467 -364.994523 -365.037661 30.731 -1739.380902 -1750.939618 -1761.609153 -1613.409098 17274 gdb_17275 CC1NC1CN1CC1 4.91788 1.099610 1.032340 0.8509 76.18 -0.2283 0.0799 0.3082 1219.3400 0.177372 -345.125399 -345.116890 -345.115946 -345.158862 31.426 -1803.315911 -1815.751257 -1827.013789 -1670.455313 17275 gdb_17276 CC1OC1CC1CC1 4.76219 1.072270 1.027780 1.7008 75.41 -0.2550 0.0965 0.3515 1239.3541 0.176082 -348.975172 -348.966497 -348.965552 -349.009120 31.829 -1869.922227 -1882.254034 -1893.515938 -1737.726161 17276 gdb_17277 CC1OC1CC1CO1 5.95837 0.989090 0.928480 2.4804 68.94 -0.2615 0.0887 0.3501 1273.2692 0.152155 -384.898251 -384.889812 -384.888868 -384.932091 30.078 -1685.320374 -1696.022540 -1706.099080 -1566.171475 17277 gdb_17278 CC1OC1CN1CC1 5.00114 1.117600 1.060280 1.8081 72.53 -0.2340 0.0907 0.3247 1185.3015 0.164466 -365.008628 -365.000189 -364.999245 -365.042111 30.723 -1742.311996 -1753.902715 -1764.572251 -1616.201513 17278 gdb_17279 CN1CC1CC1CC1 4.55339 1.080110 0.999170 1.1863 79.52 -0.2200 0.0861 0.3061 1262.5224 0.188573 -329.079069 -329.070418 -329.069473 -329.112703 32.336 -1922.847591 -1936.083011 -1947.937911 -1783.716923 17279 gdb_17280 CN1CC1CC1CO1 4.20362 1.322390 1.122240 2.6189 72.08 -0.2202 0.0942 0.3144 1097.9815 0.164496 -365.002034 -364.993637 -364.992693 -365.035421 30.631 -1738.174202 -1749.791276 -1760.460812 -1612.003478 17280 gdb_17281 CN1CC1CN1CC1 4.57166 1.171750 1.076440 1.8946 76.77 -0.2197 0.0878 0.3075 1177.2517 0.176762 -345.112629 -345.104152 -345.103208 -345.146066 31.249 -1795.302621 -1807.758048 -1819.020579 -1662.425708 17281 gdb_17282 OC1CC1CC1CC1 4.64107 1.055670 0.992730 1.3239 74.98 -0.2511 0.0814 0.3325 1247.5600 0.176612 -348.969693 -348.961119 -348.960175 -349.003436 32.137 -1866.484105 -1878.879290 -1890.141822 -1734.159400 17282 gdb_17283 OC1CC1CC1CO1 5.50515 1.002980 0.931470 2.1394 68.64 -0.2569 0.0786 0.3355 1251.2655 0.152790 -384.893663 -384.885375 -384.884431 -384.927117 30.317 -1682.441363 -1693.238283 -1703.314822 -1563.050245 17283 gdb_17284 OC1CC1CN1CC1 4.83598 1.105180 1.027950 1.7716 72.09 -0.2268 0.0792 0.3060 1190.1296 0.164981 -365.003400 -364.995062 -364.994118 -365.036696 31.017 -1739.031379 -1750.685477 -1761.355012 -1612.803552 17284 gdb_17285 OC1CC1OC1CC1 4.46281 1.241180 1.160860 2.4225 68.05 -0.2364 0.0740 0.3104 1090.5898 0.152095 -384.885758 -384.877465 -384.876521 -384.919787 30.743 -1677.480904 -1688.274686 -1698.351226 -1558.450604 17285 gdb_17286 CC12CCC1C1CC21 2.96410 2.374430 1.827590 0.2469 77.52 -0.2299 0.0897 0.3197 839.9834 0.178198 -311.821891 -311.814841 -311.813897 -311.852432 29.323 -1910.412872 -1923.765009 -1935.027540 -1776.334907 17286 gdb_17287 CC12CCC1C1NC21 3.01115 2.421040 1.862270 1.5793 74.37 -0.2214 0.0800 0.3014 814.8045 0.166654 -327.862488 -327.855515 -327.854571 -327.893034 28.600 -1787.283684 -1799.794958 -1810.464494 -1659.586230 17287 gdb_17288 CC12CCC1C1OC21 3.04012 2.451440 1.883500 1.7548 70.33 -0.2505 0.0762 0.3266 794.7796 0.153813 -347.747252 -347.740329 -347.739385 -347.777832 27.895 -1727.242995 -1738.897092 -1748.973632 -1606.304441 17288 gdb_17289 CC12CCC1N1CC21 3.05156 2.412390 1.843980 1.6665 73.87 -0.2182 0.0762 0.2943 816.6142 0.166534 -327.859402 -327.852465 -327.851521 -327.889873 28.493 -1785.347191 -1797.881056 -1808.550591 -1657.602674 17289 gdb_17290 CC12COC1C1CC21 3.10040 2.444820 1.860420 1.9178 70.26 -0.2434 0.0662 0.3096 796.0080 0.154455 -347.745296 -347.738503 -347.737558 -347.775720 27.562 -1726.015588 -1737.751261 -1747.827173 -1604.979142 17290 gdb_17291 CC12COC1C1CN21 3.07965 2.569900 1.921530 0.6116 66.88 -0.2307 0.0513 0.2820 766.3195 0.142712 -363.783327 -363.776673 -363.775729 -363.813634 26.758 -1601.276211 -1612.209928 -1621.693472 -1486.543721 17291 gdb_17292 CC12COC1C1NC21 3.12600 2.478990 1.887800 3.0690 67.13 -0.2286 0.0635 0.2921 774.7343 0.142823 -363.780866 -363.774173 -363.773229 -363.811251 26.831 -1599.731912 -1610.641155 -1620.124699 -1485.048367 17292 gdb_17293 CC12COC1C1OC21 3.16030 2.509710 1.909210 2.9608 63.12 -0.2432 0.0522 0.2955 754.9736 0.130063 -383.664618 -383.657999 -383.657055 -383.695000 26.072 -1539.056184 -1549.123311 -1558.013858 -1431.108321 17293 gdb_17294 CC12OCC1C1CC21 3.19451 2.410740 1.901560 1.7537 70.35 -0.2415 0.0745 0.3159 790.1922 0.154294 -347.749344 -347.742527 -347.741583 -347.779771 27.708 -1728.555744 -1740.276357 -1750.352897 -1607.521181 17294 gdb_17295 CC12OCC1C1NC21 3.25653 2.441660 1.914810 2.9445 67.23 -0.2272 0.0713 0.2985 769.5579 0.142734 -363.785109 -363.778426 -363.777482 -363.815448 26.938 -1602.394432 -1613.309951 -1622.793495 -1487.682022 17295 gdb_17296 CC12OCC1C1OC21 3.29054 2.474270 1.937420 2.8488 63.28 -0.2413 0.0588 0.3002 749.5683 0.129989 -383.669161 -383.662558 -383.661614 -383.699486 26.171 -1541.906957 -1551.984124 -1560.874672 -1433.923326 17296 gdb_17297 CC12OCC1N1CC21 3.28948 2.445910 1.917550 0.6832 66.82 -0.2294 0.0573 0.2868 767.7294 0.142714 -363.785036 -363.778371 -363.777426 -363.815351 26.802 -1602.348624 -1613.275438 -1622.758354 -1487.621154 17297 gdb_17298 OC12CCC1C1CC21 3.04218 2.407210 1.849880 1.4519 70.19 -0.2236 0.0790 0.3026 795.3579 0.154558 -347.747637 -347.740884 -347.739940 -347.777912 28.175 -1727.484586 -1739.245360 -1749.321900 -1606.354642 17298 gdb_17299 OC12CCC1C1NC21 3.07489 2.462300 1.894390 1.6148 67.04 -0.2249 0.0675 0.2923 769.7611 0.142843 -363.786799 -363.780032 -363.779088 -363.817194 27.583 -1603.454922 -1614.317731 -1623.801274 -1488.777653 17299 gdb_17300 OC12CCC1C1OC21 3.10015 2.497370 1.916510 1.0081 63.05 -0.2464 0.0657 0.3121 749.7011 0.130082 -383.670950 -383.664261 -383.663317 -383.701340 26.826 -1543.029571 -1553.052772 -1561.943320 -1435.086728 17300 gdb_17301 OC12CCC1N1CC21 3.13023 2.446270 1.867220 0.5038 66.62 -0.2198 0.0693 0.2892 772.0277 0.142755 -363.784607 -363.777965 -363.777021 -363.814813 27.366 -1602.079423 -1613.020670 -1622.504213 -1487.283554 17301 gdb_17302 OC12COC1C1CC21 3.17937 2.482070 1.884710 2.4881 63.07 -0.2377 0.0586 0.2963 751.3890 0.130742 -383.669175 -383.662672 -383.661728 -383.699327 26.441 -1541.915742 -1552.055660 -1560.946208 -1433.823552 17302 gdb_17303 OC12COC1C1NC21 3.20270 2.516990 1.912660 3.7994 59.98 -0.2356 0.0511 0.2867 730.4868 0.119094 -399.703373 -399.696974 -399.696030 -399.733476 25.712 -1414.771124 -1424.087122 -1432.384674 -1313.025559 17303 gdb_17304 OC12COC1C1OC21 3.23832 2.549610 1.935360 3.2598 56.00 -0.2435 0.0436 0.2871 710.6304 0.106296 -419.586270 -419.579934 -419.578990 -419.616379 24.975 -1353.558876 -1362.025855 -1369.730410 -1258.554641 17304 gdb_17305 CC12C(O)C1C1CC21 2.69186 2.408740 1.697390 1.3954 71.50 -0.2006 0.0750 0.2756 847.5004 0.153120 -347.725321 -347.717771 -347.716827 -347.756444 30.028 -1713.481095 -1724.741744 -1734.818284 -1592.883278 17305 gdb_17306 CC12C(O)C1C1CN21 2.66778 2.530430 1.751430 2.4368 68.28 -0.2157 0.0657 0.2814 817.5788 0.141365 -363.765725 -363.758285 -363.757341 -363.796800 29.170 -1590.230798 -1600.671293 -1610.154836 -1475.980234 17306 gdb_17307 CC12C(O)C1C1NC21 2.83410 2.420580 1.743050 3.5258 67.64 -0.2118 0.0671 0.2789 815.2211 0.142279 -363.772276 -363.765263 -363.764319 -363.802938 28.301 -1594.341609 -1605.050050 -1614.533594 -1479.831884 17307 gdb_17308 CC12C(O)C1C1OC21 2.87335 2.436800 1.760230 3.0506 63.55 -0.2320 0.0503 0.2823 796.3941 0.129504 -383.655056 -383.648070 -383.647125 -383.685721 27.813 -1533.055943 -1542.892774 -1551.782694 -1425.285665 17308 gdb_17309 CC12C(O)C1N1CC21 2.73436 2.454780 1.705260 1.4371 68.08 -0.2187 0.0608 0.2795 826.3966 0.141524 -363.763251 -363.755846 -363.754902 -363.794313 29.025 -1588.678340 -1599.140798 -1608.624342 -1474.419619 17309 gdb_17310 CC1C2C3CC3C12C 2.57044 2.380930 1.642330 0.2874 78.40 -0.1996 0.0831 0.2827 901.7261 0.176767 -311.795570 -311.787664 -311.786720 -311.827226 31.265 -1893.896208 -1906.711197 -1917.973728 -1760.517915 17310 gdb_17311 CC1C2C3CC3C12O 2.58900 2.439390 1.660860 1.1588 70.86 -0.2052 0.0796 0.2848 856.0262 0.153017 -347.718005 -347.710363 -347.709418 -347.749429 30.190 -1708.890240 -1720.093158 -1730.169070 -1588.481303 17311 gdb_17312 CC1C2C3CN3C12C 2.57034 2.478960 1.688630 1.4788 75.20 -0.2138 0.0708 0.2846 872.7306 0.165132 -327.836555 -327.828799 -327.827854 -327.868054 30.364 -1771.010493 -1783.030428 -1793.699336 -1643.911055 17312 gdb_17313 CC1C2C3NC3C12C 2.68688 2.395040 1.687050 1.6910 75.07 -0.2002 0.0767 0.2770 870.8468 0.164754 -327.837231 -327.829259 -327.828315 -327.869621 30.615 -1771.434689 -1783.319082 -1793.988618 -1644.894362 17313 gdb_17314 CC1C2C3NC3C12O 2.70710 2.454980 1.709360 1.0837 67.48 -0.2062 0.0716 0.2778 824.4044 0.141189 -363.759153 -363.751564 -363.750620 -363.790725 29.461 -1586.106809 -1596.453805 -1605.937348 -1472.168117 17314 gdb_17315 CC1C2C3OC3C12C 2.67664 2.429350 1.689780 1.9010 71.36 -0.2218 0.0629 0.2847 855.4741 0.152284 -347.724148 -347.716421 -347.715477 -347.755690 29.841 -1712.745027 -1723.894607 -1733.971147 -1592.410137 17315 gdb_17316 CC1C2C3OC3C12O 2.79569 2.458970 1.740750 0.9398 63.35 -0.2288 0.0569 0.2857 800.1238 0.128441 -383.645038 -383.637472 -383.636528 -383.677189 28.679 -1526.769558 -1536.242433 -1545.132981 -1419.931758 17316 gdb_17317 CC1C2N3CC3C12C 2.61212 2.427450 1.652180 1.7214 75.05 -0.2145 0.0699 0.2844 879.7138 0.165228 -327.834618 -327.826913 -327.825969 -327.866013 30.264 -1769.795008 -1781.846946 -1792.516482 -1642.630309 17317 gdb_17318 CC1C2N3CC3C12O 2.63457 2.484400 1.672260 2.7803 67.62 -0.2185 0.0657 0.2843 834.0248 0.141434 -363.756047 -363.748594 -363.747649 -363.787247 29.194 -1584.157766 -1594.590103 -1604.073019 -1469.985641 17318 gdb_17319 CC1N2C3CC3C12C 2.70648 2.441290 1.677820 1.5026 74.82 -0.2096 0.0705 0.2801 869.4400 0.164999 -327.836257 -327.828503 -327.827559 -327.867734 30.506 -1770.823495 -1782.844685 -1793.514221 -1643.710252 17319 gdb_17320 CN1C2C3CC3C12C 2.72984 2.393930 1.704290 0.7967 75.52 -0.2059 0.0736 0.2795 866.2995 0.164446 -327.831191 -327.823378 -327.822434 -327.862660 30.684 -1767.644535 -1779.628702 -1790.298237 -1640.526272 17320 gdb_17321 CN1C2C3NC3C12C 2.83002 2.430670 1.754270 2.1048 72.11 -0.1980 0.0679 0.2659 835.1267 0.152736 -343.872157 -343.864468 -343.863523 -343.903547 29.918 -1644.746897 -1655.919695 -1665.995607 -1523.956435 17321 gdb_17322 CN1C2C3OC3C12C 2.91119 2.443100 1.787050 1.5708 67.99 -0.2133 0.0519 0.2652 811.1511 0.140145 -363.757752 -363.750182 -363.749238 -363.789073 29.074 -1585.227669 -1595.586587 -1605.070131 -1471.131472 17322 gdb_17323 OC1C2C3CC3C12O 2.71560 2.465280 1.719090 0.7999 63.96 -0.2069 0.0722 0.2791 801.6407 0.129304 -383.647632 -383.640322 -383.639378 -383.678548 28.972 -1528.397316 -1538.030834 -1546.921382 -1420.784542 17323 gdb_17324 OC1C2C3NC3C12O 2.85492 2.480430 1.767490 2.6696 60.01 -0.2178 0.0610 0.2787 768.9333 0.118588 -399.693901 -399.687171 -399.686227 -399.724294 27.191 -1408.827358 -1417.935652 -1426.233203 -1307.263772 17324 gdb_17325 OC1C2C3OC3C12O 2.89373 2.499810 1.784990 1.8133 55.96 -0.2368 0.0457 0.2825 750.0993 0.105762 -419.576029 -419.569334 -419.568390 -419.606403 26.712 -1347.132556 -1355.374259 -1363.078815 -1252.294611 17325 gdb_17326 OC1C2N3CC3C12O 2.75820 2.514850 1.728600 2.0835 60.63 -0.2233 0.0569 0.2802 780.3407 0.117759 -399.684679 -399.677547 -399.676603 -399.715482 27.926 -1403.040471 -1411.896505 -1420.194057 -1301.734163 17326 gdb_17327 CC12CC1CC1CC21 3.29929 2.087790 1.734220 0.3103 77.33 -0.2369 0.0856 0.3225 866.8211 0.178962 -311.856222 -311.849147 -311.848203 -311.886851 29.320 -1931.955884 -1945.292333 -1956.554864 -1797.933139 17327 gdb_17328 CC12CC1CC1OC21 3.44795 2.132960 1.798010 1.8659 70.21 -0.2486 0.0863 0.3349 818.6142 0.154908 -347.786910 -347.780098 -347.779154 -347.817367 27.647 -1752.128747 -1763.852498 -1773.929037 -1631.113009 17328 gdb_17329 CC12CC1CN1CC21 3.44827 2.102650 1.764100 1.4851 73.82 -0.2177 0.0825 0.3002 840.3965 0.167370 -327.892720 -327.885795 -327.884851 -327.923253 28.330 -1806.254536 -1818.795931 -1829.465466 -1678.548924 17329 gdb_17330 CC12CC1OC1CC21 3.48216 2.147470 1.787330 1.4909 70.18 -0.2285 0.0896 0.3181 818.6382 0.154567 -347.772042 -347.765196 -347.764252 -347.802507 27.962 -1742.798943 -1754.501359 -1764.577898 -1621.788225 17330 gdb_17331 CC12CN1CC1NC21 3.47590 2.179760 1.826760 2.2410 70.78 -0.2183 0.0739 0.2922 808.9200 0.155899 -343.939463 -343.932698 -343.931754 -343.969864 27.536 -1686.982018 -1698.734634 -1708.811173 -1565.570949 17331 gdb_17332 CC12CN1CC1OC21 3.53264 2.200230 1.853770 1.1705 66.89 -0.2233 0.0709 0.2943 787.8408 0.143036 -363.824207 -363.817513 -363.816569 -363.854606 26.801 -1626.928779 -1637.837396 -1647.320939 -1512.254019 17332 gdb_17333 CC12NC1CC1NC21 3.48293 2.153770 1.763050 2.6368 71.04 -0.2197 0.0712 0.2909 821.7036 0.155940 -343.938701 -343.931903 -343.930959 -343.969137 27.715 -1686.503856 -1698.235764 -1708.312304 -1565.114750 17333 gdb_17334 CC12NC1CC1OC21 3.54693 2.172730 1.787850 3.2674 67.03 -0.2336 0.0735 0.3072 800.5444 0.143229 -363.824082 -363.817376 -363.816431 -363.854488 26.913 -1626.850340 -1637.751427 -1647.234343 -1512.179973 17334 gdb_17335 CC12NC1CN1CC21 3.55950 2.155250 1.789440 2.3723 70.73 -0.2193 0.0729 0.2923 814.0477 0.155889 -343.939341 -343.932576 -343.931632 -343.969739 27.504 -1686.905462 -1698.658078 -1708.734617 -1565.492510 17335 gdb_17336 CC12OC1CC1CC21 3.48251 2.182080 1.770920 1.8440 70.26 -0.2509 0.0881 0.3390 819.7997 0.154796 -347.791256 -347.784420 -347.783476 -347.821732 27.770 -1754.855901 -1766.564592 -1776.641131 -1633.852086 17336 gdb_17337 CC12OC1CC1NC21 3.56760 2.191330 1.772920 3.1668 67.10 -0.2374 0.0730 0.3104 802.2935 0.143098 -363.826284 -363.819536 -363.818592 -363.856747 27.045 -1628.232115 -1639.106846 -1648.590390 -1513.597516 17337 gdb_17338 CC12OC1CC1OC21 3.63715 2.208470 1.795290 3.2504 63.14 -0.2582 0.0659 0.3241 781.9090 0.130351 -383.710323 -383.703664 -383.702720 -383.740760 26.256 -1567.736483 -1577.778509 -1586.669057 -1459.823132 17338 gdb_17339 CC12OC1CN1CC21 3.64334 2.192560 1.802450 1.3365 66.92 -0.2232 0.0722 0.2955 794.1865 0.143023 -363.826235 -363.819530 -363.818586 -363.856641 26.829 -1628.201367 -1639.103081 -1648.586625 -1513.531000 17339 gdb_17340 OC12CC1CC1CC21 3.37652 2.117560 1.755430 1.5807 69.86 -0.2331 0.0827 0.3158 820.1676 0.155316 -347.778713 -347.771971 -347.771027 -347.809024 28.131 -1746.985056 -1758.752732 -1768.829272 -1625.877702 17340 gdb_17341 OC12CC1CC1NC21 3.46015 2.148360 1.801830 1.3027 66.73 -0.2316 0.0721 0.3038 792.7597 0.143977 -363.823487 -363.816901 -363.815956 -363.853667 27.275 -1626.476973 -1637.453360 -1646.936276 -1511.664788 17341 gdb_17342 OC12CC1CC1OC21 3.51829 2.169520 1.828410 0.5795 62.81 -0.2495 0.0775 0.3270 771.4436 0.131219 -383.708548 -383.702061 -383.701116 -383.738679 26.496 -1566.622654 -1576.772612 -1585.662532 -1458.517286 17342 gdb_17343 OC12CC1CN1CC21 3.52941 2.135260 1.791860 2.2245 66.50 -0.2218 0.0772 0.2991 793.5220 0.143572 -363.814756 -363.808123 -363.807179 -363.845005 27.233 -1620.998192 -1631.945086 -1641.428630 -1506.229305 17343 gdb_17344 OC12CC1OC1CC21 3.56729 2.177400 1.809200 1.3770 62.81 -0.2254 0.0762 0.3016 772.4578 0.130779 -383.693067 -383.686544 -383.685600 -383.723218 26.817 -1556.908187 -1567.035555 -1575.926103 -1448.815370 17344 gdb_17345 CC1CC1C1CC1C 3.94264 1.227920 1.041830 0.0000 83.25 -0.2392 0.0899 0.3292 1229.2093 0.199791 -313.049068 -313.040015 -313.039070 -313.082912 34.125 -2052.625865 -2066.498206 -2078.946102 -1907.249600 17345 gdb_17346 CC1CC1C1CC1O 4.00692 1.263830 1.072120 1.3887 75.97 -0.2394 0.0809 0.3203 1159.1488 0.176177 -348.971830 -348.963081 -348.962137 -349.005464 32.837 -1867.825092 -1880.110463 -1891.372994 -1735.431988 17346 gdb_17347 CC1CC1C1CN1C 4.08397 1.267540 1.076220 1.3649 80.06 -0.2155 0.0858 0.3013 1179.7092 0.188037 -329.081020 -329.072110 -329.071165 -329.114943 33.112 -1924.071861 -1937.144756 -1948.999656 -1785.122543 17347 gdb_17348 CC1CC1C1OC1C 4.18522 1.235200 1.062030 1.7292 76.34 -0.2508 0.0867 0.3374 1184.2698 0.175727 -348.977576 -348.968736 -348.967792 -349.011480 32.512 -1871.430758 -1883.659026 -1894.921558 -1739.207082 17348 gdb_17349 CC1CC1N1CC1C 4.00999 1.340170 1.124890 1.1901 80.33 -0.2214 0.0889 0.3103 1146.4755 0.187769 -329.086053 -329.077182 -329.076238 -329.119611 33.204 -1927.230114 -1940.327481 -1952.183009 -1788.051755 17349 gdb_17350 CC1CN1C1CC1O 3.99560 1.408950 1.179320 3.0662 72.69 -0.2230 0.0818 0.3048 1063.8162 0.164589 -365.009951 -365.001661 -365.000717 -365.042768 31.459 -1743.142191 -1754.826408 -1765.495944 -1616.613786 17350 gdb_17351 CC1NC1C1CN1C 4.25652 1.262960 1.078560 2.4605 76.76 -0.2183 0.0716 0.2900 1161.8144 0.176709 -345.123912 -345.115140 -345.114196 -345.157846 32.253 -1802.382806 -1814.653117 -1825.915648 -1669.817764 17351 gdb_17352 CC1NC1C1NC1C 4.27133 1.218970 1.046010 0.0036 76.44 -0.2347 0.0737 0.3084 1192.6733 0.177213 -345.136283 -345.127462 -345.126518 -345.170236 32.418 -1810.145719 -1822.385282 -1833.647814 -1677.592601 17352 gdb_17353 CC1NC1C1OC1C 4.37563 1.225750 1.058950 1.7503 72.90 -0.2480 0.0710 0.3190 1169.0635 0.164447 -365.019944 -365.011241 -365.010297 -365.053804 31.660 -1749.412888 -1760.837945 -1771.507480 -1623.538975 17353 gdb_17354 CC1OC1C1CC1O 4.33494 1.255770 1.076170 3.0897 69.01 -0.2496 0.0751 0.3248 1124.8295 0.152173 -384.899539 -384.891059 -384.890115 -384.932897 31.214 -1686.128606 -1696.805044 -1706.881583 -1566.677247 17354 gdb_17355 CC1OC1C1CN1C 4.36414 1.272180 1.095240 2.2253 73.26 -0.2274 0.0851 0.3125 1136.9177 0.164016 -365.007919 -364.999291 -364.998347 -365.041475 31.477 -1741.867093 -1753.339212 -1764.008748 -1615.802417 17355 gdb_17356 CC1OC1C1OC1C 4.52873 1.222870 1.061590 0.0026 69.38 -0.2604 0.0734 0.3338 1152.1325 0.151606 -384.902855 -384.894226 -384.893281 -384.936785 30.931 -1688.209426 -1698.792365 -1708.868277 -1569.117002 17356 gdb_17357 CN1CC1C1CC1O 3.59833 1.421910 1.315890 0.6807 71.78 -0.2242 0.0749 0.2992 1024.6469 0.164507 -365.000098 -364.991549 -364.990605 -365.033593 31.810 -1736.959345 -1748.481037 -1759.150573 -1610.856391 17357 gdb_17358 CN1CC1C1CN1C 4.23900 1.305500 1.105300 0.0001 76.94 -0.2110 0.0929 0.3040 1134.8413 0.176262 -345.111581 -345.102847 -345.101903 -345.145233 32.124 -1794.644992 -1806.939148 -1818.201680 -1661.902993 17358 gdb_17359 OC1CC1C1CC1O 4.15327 1.286800 1.087650 0.0014 68.98 -0.2377 0.0845 0.3222 1100.3817 0.152733 -384.894265 -384.885908 -384.884964 -384.927326 31.487 -1682.819123 -1693.572745 -1703.649284 -1563.181395 17359 gdb_17360 CC(=O)C1CC2CC12 3.90017 1.574510 1.489410 2.7382 71.31 -0.2308 -0.0083 0.2224 938.4086 0.153214 -347.795955 -347.788073 -347.787129 -347.828733 29.257 -1757.804566 -1768.856882 -1778.933422 -1638.245276 17360 gdb_17361 CC(=O)C1CC2CN12 3.85703 1.701300 1.531050 1.3027 67.76 -0.2392 -0.0213 0.2179 893.1283 0.141520 -363.832658 -363.824899 -363.823955 -363.865336 28.424 -1632.231858 -1642.472177 -1651.955721 -1518.987191 17361 gdb_17362 CC(=O)C1CC2NC12 3.93277 1.547900 1.491790 3.5494 68.34 -0.2265 -0.0055 0.2210 917.7383 0.142046 -363.831667 -363.824103 -363.823159 -363.863928 28.400 -1631.609996 -1641.972680 -1651.456223 -1518.103658 17362 gdb_17363 CC(=O)C1CC2OC12 4.03244 1.567660 1.487760 2.9428 64.50 -0.2375 -0.0138 0.2236 897.4509 0.129076 -383.715734 -383.708194 -383.707250 -383.748052 27.742 -1571.131934 -1580.621125 -1589.511672 -1464.398928 17363 gdb_17364 CC(=O)C1CN2CC12 4.07909 1.561330 1.476980 2.6246 67.59 -0.2323 -0.0181 0.2142 922.0974 0.141706 -363.832194 -363.824454 -363.823510 -363.864991 28.256 -1631.940693 -1642.192936 -1651.676479 -1518.770700 17364 gdb_17365 CC(=O)C1OC2CC12 4.13631 1.596520 1.541160 3.6852 64.41 -0.2396 -0.0182 0.2214 893.6067 0.128704 -383.707593 -383.699943 -383.698999 -383.740106 27.848 -1566.023383 -1575.443548 -1584.334096 -1459.412742 17365 gdb_17366 CC(=O)N1CC2CC12 4.22962 1.657040 1.337340 3.7545 69.77 -0.2275 0.0311 0.2586 940.6876 0.141867 -363.855233 -363.847439 -363.846495 -363.887893 28.377 -1646.397873 -1656.616230 -1666.099773 -1533.141911 17366 gdb_17367 NC(=O)C1CC2CC12 4.11391 1.677560 1.367730 3.4327 67.61 -0.2357 0.0303 0.2661 919.5726 0.142866 -363.865080 -363.857345 -363.856401 -363.898024 28.955 -1652.576954 -1662.832334 -1672.315878 -1539.499205 17367 gdb_17368 NC(=O)C1CC2CN12 3.94849 1.807510 1.475680 2.2650 63.62 -0.2387 0.0233 0.2620 861.8171 0.131518 -379.905741 -379.898303 -379.897359 -379.937873 27.883 -1529.487927 -1539.040496 -1547.931044 -1422.278014 17368 gdb_17369 NC(=O)C1CC2NC12 4.31150 1.626490 1.437450 4.5362 64.58 -0.2273 0.0346 0.2619 886.3409 0.132362 -379.908898 -379.901737 -379.900793 -379.940766 27.416 -1531.468972 -1541.195362 -1550.085909 -1424.093397 17369 gdb_17370 NC(=O)C1CC2OC12 4.37954 1.641600 1.459150 3.1909 60.63 -0.2374 0.0252 0.2626 863.4613 0.119461 -399.791741 -399.784655 -399.783711 -399.823430 26.803 -1470.222839 -1479.107739 -1487.405290 -1369.472504 17370 gdb_17371 NC(=O)C1OC2CC12 4.19924 1.749690 1.420180 4.9989 60.56 -0.2399 0.0152 0.2551 865.3374 0.118751 -399.776494 -399.769149 -399.768205 -399.808707 27.381 -1460.655209 -1469.377584 -1477.675136 -1360.233689 17371 gdb_17372 NC(=O)N1CC2CC12 4.27108 1.746660 1.402880 3.5264 65.26 -0.2298 0.0525 0.2823 886.3552 0.131930 -379.918411 -379.911175 -379.910231 -379.949988 27.580 -1537.438466 -1547.117792 -1556.008339 -1429.880285 17372 gdb_17373 [O-]C(=O)C1[NH2+]C2CC12 4.11068 1.685950 1.552600 5.2278 60.03 -0.2490 0.0155 0.2645 844.5985 0.120352 -399.784145 -399.777467 -399.776523 -399.815286 25.480 -1465.456281 -1474.597204 -1482.894756 -1364.362071 17373 gdb_17374 CC(C)C1CC2CC12 3.66915 1.498580 1.229860 0.2251 81.34 -0.2485 0.0847 0.3332 1084.8728 0.200431 -313.048782 -313.040310 -313.039366 -313.081403 32.926 -2052.446397 -2066.683321 -2079.131845 -1906.302689 17374 gdb_17375 CC(C)C1CC2OC12 3.76129 1.535720 1.260140 1.6960 74.21 -0.2496 0.0780 0.3276 1034.7163 0.176116 -348.972243 -348.963972 -348.963028 -349.004815 31.448 -1868.084253 -1880.669573 -1891.932105 -1735.024734 17375 gdb_17376 CC(C)C1OC2CC12 3.83340 1.545260 1.280120 1.5622 74.32 -0.2322 0.0798 0.3119 1029.8797 0.176202 -348.968027 -348.959773 -348.958828 -349.000540 31.520 -1865.438675 -1878.034663 -1889.296567 -1732.342133 17376 gdb_17377 CC(O)C1CC2CC12 3.80713 1.498610 1.240990 1.5643 74.27 -0.2445 0.0724 0.3169 1040.3241 0.176812 -348.973636 -348.965352 -348.964408 -349.006178 31.796 -1868.958373 -1881.535536 -1892.798067 -1735.880029 17377 gdb_17378 CC(O)C1CC2CN12 3.64341 1.574270 1.555420 0.1552 70.37 -0.2282 0.0708 0.2990 938.4000 0.165598 -365.010681 -365.002634 -365.001690 -365.042968 30.765 -1743.600272 -1755.436975 -1766.106510 -1616.739288 17378 gdb_17379 CC(O)C1CC2NC12 3.85215 1.527100 1.267150 2.4382 71.10 -0.2249 0.0724 0.2973 1010.0486 0.165394 -365.013109 -365.004985 -365.004041 -365.045490 31.027 -1745.123864 -1756.912248 -1767.581784 -1618.321866 17379 gdb_17380 CC(O)C1CC2OC12 3.92149 1.549190 1.283250 1.5649 67.27 -0.2492 0.0712 0.3204 984.7986 0.152540 -384.897511 -384.889453 -384.888509 -384.929925 30.287 -1684.856017 -1695.797264 -1705.873804 -1564.812291 17380 gdb_17381 CC(O)C1CN2CC12 3.96523 1.478170 1.238390 1.7079 70.42 -0.2291 0.0637 0.2928 1023.4186 0.165312 -365.010549 -365.002407 -365.001463 -365.043072 30.808 -1743.517441 -1755.294530 -1765.964066 -1616.804549 17381 gdb_17382 CC(O)C1OC2CC12 3.97356 1.543650 1.294490 1.1004 67.27 -0.2364 0.0665 0.3029 984.4525 0.152748 -384.891641 -384.883677 -384.882732 -384.923887 30.265 -1681.172540 -1692.172772 -1702.248684 -1561.023391 17382 gdb_17383 C1C2CC3(CCC3)C12 4.37646 1.658620 1.542090 0.2208 78.35 -0.2455 0.0921 0.3376 922.9812 0.178550 -311.829213 -311.822135 -311.821191 -311.860280 28.667 -1915.007493 -1928.342060 -1939.604591 -1781.259598 17383 gdb_17384 C1C2CC3(CCO3)C12 4.72425 1.688130 1.582310 1.7108 71.41 -0.2374 0.0787 0.3161 878.1110 0.154726 -347.757539 -347.750593 -347.749648 -347.789002 27.010 -1733.698180 -1745.337845 -1755.413757 -1613.313716 17384 gdb_17385 C1C2CC3(COC3)C12 4.75209 1.609680 1.507430 2.0315 70.80 -0.2422 0.0736 0.3159 895.1823 0.154756 -347.747579 -347.740627 -347.739682 -347.779074 26.838 -1727.448191 -1739.084090 -1749.160002 -1607.083807 17385 gdb_17386 C1C2CC3(COC3)N12 4.77069 1.701500 1.577370 2.6014 67.16 -0.2411 0.0652 0.3063 852.0272 0.143062 -363.787682 -363.780887 -363.779943 -363.818902 26.033 -1604.009013 -1614.854251 -1624.337794 -1489.849438 17386 gdb_17387 C1C2N1CC21CCC1 4.60744 1.640580 1.540270 1.6890 74.48 -0.2266 0.0769 0.3035 905.9383 0.167092 -327.866109 -327.859185 -327.858241 -327.897089 27.670 -1789.555894 -1802.097916 -1812.767452 -1662.130779 17387 gdb_17388 C1C2N1CC21CCO1 4.99564 1.666440 1.568590 2.8747 67.47 -0.2305 0.0723 0.3028 862.6768 0.143042 -363.791605 -363.784828 -363.783884 -363.822755 26.139 -1606.470731 -1617.327264 -1626.810807 -1492.267230 17388 gdb_17389 C1C2N1CC21COC1 5.01792 1.594150 1.504680 1.0148 67.07 -0.2387 0.0610 0.2997 877.7874 0.143254 -363.783849 -363.777058 -363.776114 -363.815160 25.862 -1601.603771 -1612.451519 -1621.935062 -1487.501299 17389 gdb_17390 C1C2OC3(CCC3)C12 4.68415 1.698980 1.600250 1.5335 71.19 -0.2301 0.0784 0.3085 874.1346 0.154378 -347.751970 -347.745176 -347.744232 -347.782750 27.277 -1730.203583 -1741.938629 -1752.015168 -1609.390530 17390 gdb_17391 C1C2OC3(COC3)C12 5.07532 1.659000 1.571100 2.4323 63.79 -0.2429 0.0700 0.3129 844.7152 0.130500 -383.667466 -383.660816 -383.659872 -383.698455 25.498 -1540.843329 -1550.891004 -1559.781551 -1433.276364 17391 gdb_17392 C1CC2(C1)CC1NC21 4.45550 1.677920 1.556080 1.5486 75.12 -0.2242 0.0859 0.3102 899.5785 0.167049 -327.867405 -327.860425 -327.859481 -327.898450 27.965 -1790.369146 -1802.876028 -1813.545563 -1662.984819 17392 gdb_17393 C1CC2(C1)CC1OC21 4.51925 1.685800 1.565110 1.8183 71.04 -0.2486 0.0833 0.3318 880.1613 0.154257 -347.751232 -347.744327 -347.743383 -347.782280 27.240 -1729.740481 -1741.405873 -1751.482413 -1609.095601 17393 gdb_17394 C1CC2(CC3NC23)O1 4.82435 1.695920 1.581960 0.8365 67.81 -0.2301 0.0699 0.3000 857.6928 0.143210 -363.793280 -363.786489 -363.785545 -363.824399 26.358 -1607.521808 -1618.369556 -1627.853100 -1493.298855 17394 gdb_17395 C1CC2(CC3OC23)O1 4.88145 1.706210 1.591560 0.7997 63.78 -0.2393 0.0706 0.3099 838.0274 0.130438 -383.676059 -383.669356 -383.668412 -383.707153 25.606 -1546.235514 -1556.249930 -1565.140478 -1438.734437 17395 gdb_17396 C1OCC11CC2NC12 4.81215 1.637000 1.525370 2.7922 67.56 -0.2337 0.0729 0.3066 869.8767 0.143348 -363.785436 -363.778622 -363.777678 -363.816751 26.097 -1602.599628 -1613.432943 -1622.916487 -1488.499666 17396 gdb_17397 C1OCC11CC2OC12 4.87983 1.643060 1.533080 2.2010 63.56 -0.2467 0.0702 0.3169 850.9163 0.130527 -383.668322 -383.661592 -383.660648 -383.699602 25.376 -1541.380477 -1551.377951 -1560.268498 -1433.996117 17397 gdb_17398 CC1CC11CC2CC12 4.01139 1.544990 1.494560 0.1814 79.17 -0.2357 0.0994 0.3351 969.9671 0.177354 -311.827924 -311.820274 -311.819330 -311.859500 30.338 -1914.198634 -1927.174265 -1938.436797 -1780.770141 17398 gdb_17399 CC1CC11CC2NC12 4.07917 1.556510 1.503530 1.4994 75.95 -0.2214 0.0847 0.3060 948.7208 0.165935 -327.864864 -327.857351 -327.856407 -327.896354 29.576 -1788.774645 -1800.947065 -1811.616600 -1661.669560 17399 gdb_17400 CC1CC11CC2OC12 4.13989 1.559920 1.505240 1.7587 71.89 -0.2460 0.0921 0.3381 930.6232 0.153188 -347.748872 -347.741456 -347.740512 -347.780332 28.825 -1728.259560 -1739.604295 -1749.680835 -1607.873213 17400 gdb_17401 CC1CC11CN2CC12 4.18177 1.548420 1.481020 1.7298 75.39 -0.2228 0.0827 0.3055 951.6122 0.165867 -327.864670 -327.857176 -327.856232 -327.896143 29.348 -1788.652909 -1800.837251 -1811.506786 -1661.537155 17401 gdb_17402 CC1CC11OC2CC12 4.21752 1.640770 1.549420 1.4951 72.17 -0.2236 0.0803 0.3039 912.3458 0.152994 -347.744190 -347.736761 -347.735817 -347.775597 29.009 -1725.321563 -1736.658140 -1746.734680 -1604.901958 17402 gdb_17403 CC1NC11CC2NC12 4.31674 1.529050 1.495840 2.0075 72.48 -0.2273 0.0757 0.3030 935.8921 0.154556 -343.909081 -343.901710 -343.900765 -343.940477 28.795 -1667.917039 -1679.289385 -1689.365297 -1547.130342 17403 gdb_17404 CC1NC11CC2OC12 4.37785 1.533920 1.498990 1.0549 68.49 -0.2408 0.0749 0.3158 917.2351 0.141769 -363.792541 -363.785265 -363.784320 -363.823909 28.047 -1607.058079 -1617.601485 -1627.084401 -1492.991376 17404 gdb_17405 CC1NC11CN2CC12 4.43772 1.519530 1.474180 2.2922 72.04 -0.2215 0.0726 0.2941 939.3205 0.154455 -343.908929 -343.901568 -343.900624 -343.940334 28.575 -1667.821658 -1679.200279 -1689.276818 -1547.040608 17405 gdb_17406 CC1OC11CC2CC12 4.46083 1.508560 1.485190 1.6575 71.93 -0.2482 0.0867 0.3349 943.2344 0.153248 -347.758708 -347.751299 -347.750355 -347.790135 28.833 -1734.431738 -1745.780866 -1755.857406 -1614.024684 17406 gdb_17407 CC1OC11CC2NC12 4.52254 1.521100 1.496350 1.2840 68.55 -0.2331 0.0718 0.3048 921.1906 0.141776 -363.794681 -363.787396 -363.786452 -363.826035 28.105 -1608.400948 -1618.938707 -1628.422251 -1494.325460 17407 gdb_17408 CC1OC11CC2OC12 4.58442 1.527270 1.499380 0.6128 64.58 -0.2524 0.0746 0.3270 902.3728 0.128972 -383.677388 -383.670195 -383.669251 -383.708722 27.357 -1547.069474 -1556.776410 -1565.666958 -1439.718999 17408 gdb_17409 CC1OC11CN2CC12 4.66176 1.512270 1.476130 2.5749 68.28 -0.2346 0.0788 0.3134 924.3077 0.141615 -363.794034 -363.786767 -363.785822 -363.825375 27.896 -1607.994950 -1618.544004 -1628.026920 -1493.911304 17409 gdb_17410 CN1CC11CC2NC12 4.22721 1.623970 1.572780 2.0674 72.63 -0.2225 0.0794 0.3019 903.6532 0.154337 -343.898580 -343.891308 -343.890364 -343.929788 28.514 -1661.327567 -1672.762036 -1682.838576 -1540.422898 17410 gdb_17411 CN1CC11CC2OC12 4.28960 1.628270 1.575790 2.5207 68.58 -0.2285 0.0858 0.3142 885.6098 0.141510 -363.781906 -363.774710 -363.773766 -363.813117 27.798 -1600.384521 -1610.978128 -1620.461671 -1486.219298 17411 gdb_17412 OC1CC11CC2CC12 4.16506 1.557610 1.509430 1.4954 71.84 -0.2310 0.0733 0.3043 919.3948 0.153899 -347.748906 -347.741590 -347.740646 -347.780161 29.016 -1728.280895 -1739.688381 -1749.764921 -1607.765909 17412 gdb_17413 OC1CC11CC2CN12 4.13547 1.651510 1.607550 1.1059 68.39 -0.2301 0.0723 0.3024 871.4391 0.142112 -363.788698 -363.781505 -363.780561 -363.819820 28.216 -1604.646562 -1615.242051 -1624.725595 -1490.425491 17413 gdb_17414 OC1CC11CC2NC12 4.21495 1.586180 1.530800 2.3146 68.93 -0.2220 0.0765 0.2985 895.1891 0.142369 -363.785210 -363.778010 -363.777066 -363.816399 28.308 -1602.457811 -1613.048908 -1622.532451 -1488.278783 17414 gdb_17415 OC1CC11CC2OC12 4.26933 1.593860 1.535250 2.7398 64.86 -0.2462 0.0717 0.3180 876.1046 0.129589 -383.669186 -383.662072 -383.661128 -383.700369 27.563 -1541.922645 -1551.679155 -1560.569702 -1434.477416 17415 gdb_17416 OC1CC11CN2CC12 4.29507 1.587530 1.514150 2.5652 68.38 -0.2238 0.0727 0.2965 895.2591 0.142330 -363.785597 -363.778426 -363.777482 -363.816770 28.066 -1602.700657 -1613.309951 -1622.793495 -1488.511589 17416 gdb_17417 OC1CC11OC2CC12 4.28554 1.716000 1.602980 2.7909 64.65 -0.2371 0.0613 0.2984 847.6713 0.129547 -383.664529 -383.657508 -383.656564 -383.695494 27.606 -1539.000335 -1548.815204 -1557.705751 -1431.418310 17417 gdb_17418 CC12CC3C(C13)C2=O 2.99077 2.629820 1.810320 3.3394 68.09 -0.2319 0.0114 0.2432 772.2076 0.130557 -346.581078 -346.574276 -346.573332 -346.611757 26.568 -1623.309935 -1633.262855 -1642.153402 -1515.804465 17418 gdb_17419 CC12CC3C(N13)C2=O 3.03440 2.678010 1.850600 2.8063 64.85 -0.2448 -0.0116 0.2332 749.1698 0.119039 -362.629092 -362.622410 -362.621466 -362.659709 25.601 -1504.834980 -1513.974022 -1522.271573 -1403.667980 17419 gdb_17420 CC12CC3C1N3C2=O 2.96379 2.749610 1.855540 4.2372 64.00 -0.2441 0.0045 0.2486 748.0975 0.118883 -362.626290 -362.619620 -362.618675 -362.656884 25.669 -1503.076700 -1512.223271 -1520.520195 -1401.895267 17420 gdb_17421 CC12CN3C(C13)C2=O 3.05491 2.660250 1.818040 2.4120 64.39 -0.2328 -0.0068 0.2261 752.5419 0.118797 -362.614712 -362.608035 -362.607091 -362.645325 25.654 -1495.811401 -1504.953580 -1513.251131 -1394.641890 17421 gdb_17422 CC12OC3C(C13)C2=O 3.02045 2.780880 1.847070 3.2945 60.74 -0.2276 -0.0021 0.2255 731.5310 0.105991 -382.492194 -382.485609 -382.484665 -382.522722 25.324 -1431.201192 -1439.512549 -1447.217104 -1336.715907 17422 gdb_17423 OC12CC3C(C13)C2=O 3.20776 2.659300 1.843600 2.7413 60.93 -0.2434 0.0041 0.2474 722.1482 0.107359 -382.507699 -382.501423 -382.500478 -382.537782 25.010 -1440.930719 -1449.435976 -1457.139904 -1346.166192 17423 gdb_17424 OC12CC3C1N3C2=N 3.12688 2.758930 1.877170 1.6805 62.16 -0.2579 0.0151 0.2730 717.5167 0.107915 -378.654738 -378.648431 -378.647486 -378.684844 25.036 -1372.323905 -1380.809082 -1388.513010 -1277.213621 17424 gdb_17425 OC12CC3C1N3C2=O 3.12342 2.792200 1.880740 2.9641 56.98 -0.2525 -0.0030 0.2495 700.8529 0.095510 -398.551631 -398.545399 -398.544455 -398.581763 24.243 -1319.894273 -1327.537960 -1334.649520 -1231.537868 17425 gdb_17426 OC12CN3C(C13)C2=O 3.27133 2.684610 1.856620 1.2406 57.51 -0.2427 -0.0147 0.2280 702.5719 0.095601 -398.541150 -398.535008 -398.534064 -398.571165 24.047 -1313.317351 -1321.017514 -1328.129074 -1224.887528 17426 gdb_17427 CC12CC3C(C13)C2O 2.62538 2.616490 1.865820 1.5935 70.50 -0.2480 0.0788 0.3269 805.5092 0.154104 -347.759521 -347.752329 -347.751385 -347.790320 28.896 -1734.941903 -1746.427200 -1756.503740 -1614.140773 17427 gdb_17428 CC12CC3C(C1O)N23 2.73561 2.588600 1.896480 1.6569 66.73 -0.2497 0.0637 0.3134 783.7258 0.142596 -363.809773 -363.802662 -363.801718 -363.840583 27.966 -1617.871314 -1628.518259 -1638.001803 -1503.454461 17428 gdb_17429 CC12CN3C(C13)C2O 2.69014 2.648710 1.862830 1.1320 66.67 -0.2385 0.0680 0.3064 786.2196 0.142359 -363.796259 -363.789159 -363.788215 -363.827046 28.016 -1609.391158 -1620.045005 -1629.528549 -1494.959871 17429 gdb_17430 CC12OC3C(C13)C2O 2.78008 2.742300 1.964550 2.0806 63.00 -0.2369 0.0794 0.3162 750.8297 0.130292 -383.680570 -383.673832 -383.672888 -383.711015 26.995 -1549.066207 -1559.058661 -1567.949208 -1441.157877 17430 gdb_17431 CC1C2C3CC1(C)C23 2.60117 2.528910 1.825150 0.2712 77.96 -0.2410 0.0902 0.3312 854.2762 0.177352 -311.829224 -311.821719 -311.820775 -311.860312 30.234 -1915.014396 -1928.081016 -1939.343547 -1781.279678 17431 gdb_17432 CC1C2C3CC1(C)N23 2.70764 2.511260 1.856840 1.7116 74.06 -0.2376 0.0811 0.3187 831.8127 0.166017 -327.881976 -327.874565 -327.873621 -327.913070 29.234 -1799.512579 -1811.749005 -1822.418540 -1672.159000 17432 gdb_17433 CC1C2C3CC1(O)C23 2.68861 2.535070 1.860370 1.0865 70.48 -0.2356 0.0718 0.3073 808.9762 0.153525 -347.754157 -347.746769 -347.745825 -347.785300 29.218 -1731.575945 -1742.938250 -1753.014790 -1610.990678 17433 gdb_17434 CC1C2C3N2CC13C 2.64884 2.572780 1.821030 1.9533 74.04 -0.2309 0.0806 0.3116 835.0913 0.165715 -327.867142 -327.859731 -327.858787 -327.898234 29.323 -1790.204111 -1802.440536 -1813.110072 -1662.849277 17434 gdb_17435 CC1C2C3N2CC13O 2.73663 2.584600 1.858260 2.3406 66.69 -0.2276 0.0605 0.2881 789.1946 0.141547 -363.791494 -363.783960 -363.783016 -363.823989 28.395 -1606.401077 -1616.782586 -1626.266130 -1493.041576 17435 gdb_17436 CC1C2C3OC1(C)C23 2.73551 2.635650 1.897750 1.5739 70.48 -0.2265 0.0842 0.3107 803.6361 0.153034 -347.748816 -347.741535 -347.740591 -347.779737 28.890 -1728.224419 -1739.653868 -1749.730408 -1607.499845 17436 gdb_17437 CC1N2C3CC1(C)C23 2.68243 2.549400 1.862320 1.7925 74.11 -0.2296 0.0836 0.3132 829.3136 0.165730 -327.869677 -327.862286 -327.861342 -327.900728 29.328 -1791.794846 -1804.043822 -1814.713357 -1664.414284 17437 gdb_17438 CC1N2C3CC1(O)C23 2.69659 2.648970 1.903350 2.2913 66.94 -0.2328 0.0658 0.2985 781.5959 0.142266 -363.795869 -363.788836 -363.787891 -363.826568 28.054 -1609.146429 -1619.842320 -1629.325236 -1494.659922 17438 gdb_17439 OC1C2C3CC1(O)C23 2.72560 2.661400 1.916010 1.5738 63.50 -0.2446 0.0717 0.3163 756.3536 0.130733 -383.685171 -383.678392 -383.677448 -383.715527 27.519 -1551.953376 -1561.920102 -1570.810649 -1443.989198 17439 gdb_17440 OC1C2C3N2CC13O 2.77274 2.681830 1.905110 1.6788 59.52 -0.2412 0.0609 0.3021 739.5166 0.118911 -399.720714 -399.714011 -399.713067 -399.751097 26.683 -1425.652757 -1434.777993 -1443.075545 -1324.082896 17440 gdb_17441 CC12CC1C1C(O)C21 3.86476 1.744010 1.652820 1.4202 71.50 -0.2008 0.0751 0.2759 877.4594 0.153227 -347.725352 -347.717856 -347.716912 -347.756486 29.886 -1713.500548 -1724.795083 -1734.871622 -1592.909634 17441 gdb_17442 CC12CN1C1C(O)C21 4.05368 1.774650 1.674860 1.2259 68.02 -0.2181 0.0627 0.2808 850.6129 0.141554 -363.765834 -363.758512 -363.757568 -363.796830 28.970 -1590.299196 -1600.813737 -1610.297281 -1475.999059 17442 gdb_17443 CC12NC1C1C(O)C21 3.93149 1.810870 1.724100 3.7107 67.68 -0.2116 0.0674 0.2790 839.1147 0.142309 -363.775064 -363.768117 -363.767173 -363.805695 28.203 -1596.091104 -1606.840961 -1616.324505 -1481.561927 17443 gdb_17444 CC12OC1C1C(O)C21 3.96649 1.836440 1.760660 3.2047 63.65 -0.2334 0.0523 0.2858 818.0021 0.129479 -383.660333 -383.653402 -383.652458 -383.690975 27.784 -1536.367308 -1546.238652 -1555.129199 -1428.582597 17444 gdb_17445 CC1C2C1C1(C)CN21 4.69851 1.550480 1.393310 1.6224 75.38 -0.2134 0.0769 0.2903 975.9739 0.164815 -327.846935 -327.839217 -327.838273 -327.878271 30.467 -1777.524037 -1789.567817 -1800.237352 -1650.322315 17445 gdb_17446 CC1C2C3CC3(C)C12 3.28272 2.051500 1.615130 0.1491 78.74 -0.2522 0.0959 0.3481 895.5333 0.177503 -311.831876 -311.824209 -311.823265 -311.863158 30.606 -1916.678550 -1929.643513 -1940.906045 -1783.065568 17446 gdb_17447 CC1C2C3CC3(C)N12 3.31675 2.188300 1.688150 1.6089 75.13 -0.2213 0.0890 0.3102 853.7295 0.165531 -327.868929 -327.861374 -327.860430 -327.900082 29.938 -1791.325469 -1803.471534 -1814.141069 -1664.008913 17447 gdb_17448 CC1C2C3CC3(O)C12 3.40830 2.095100 1.659920 1.2612 71.49 -0.2459 0.0781 0.3239 845.0603 0.153763 -347.755364 -347.747894 -347.746950 -347.786535 29.509 -1732.333348 -1743.644198 -1753.720738 -1611.765652 17448 gdb_17449 CC1C2C3NC3(C)C12 3.34015 2.055460 1.625150 1.6446 74.60 -0.2475 0.0940 0.3414 874.5583 0.166202 -327.874470 -327.866940 -327.865996 -327.905687 29.768 -1794.802497 -1806.964249 -1817.633784 -1667.526101 17449 gdb_17450 CC1C2C3OC3(C)C12 3.41574 2.043150 1.626690 2.0159 70.71 -0.2402 0.0845 0.3247 860.5724 0.153080 -347.754309 -347.746809 -347.745865 -347.785555 29.306 -1731.671326 -1742.963351 -1753.039890 -1611.150693 17450 gdb_17451 CC1C2N1C1CC21C 4.65100 1.541740 1.388930 1.4881 75.67 -0.2139 0.0747 0.2886 981.7889 0.164766 -327.847861 -327.840113 -327.839169 -327.879246 30.490 -1778.105110 -1790.130065 -1800.799600 -1650.934136 17451 gdb_17452 CC1C2N1C1CC21O 4.81962 1.547710 1.403020 2.5409 68.23 -0.2182 0.0697 0.2879 932.7683 0.141144 -363.768531 -363.761120 -363.760175 -363.799565 29.311 -1591.991588 -1602.450281 -1611.933197 -1477.715297 17452 gdb_17453 CN1C2C3CC3(C)C12 3.38091 2.125640 1.666080 1.3386 75.04 -0.2317 0.0867 0.3184 858.8835 0.165647 -327.863457 -327.855942 -327.854998 -327.894615 29.679 -1787.891740 -1800.062905 -1810.732440 -1660.578322 17453 gdb_17454 CN1C2C3CC3(O)C12 3.51299 2.164170 1.709960 1.7717 67.82 -0.2308 0.0689 0.2996 809.9354 0.141899 -363.786132 -363.778810 -363.777866 -363.817177 28.599 -1603.036374 -1613.550915 -1623.034458 -1488.766985 17454 gdb_17455 CN1C2C3NC3(C)C12 3.45034 2.119760 1.671440 0.5237 70.88 -0.2249 0.0761 0.3010 839.8691 0.154289 -343.904086 -343.896685 -343.895741 -343.935209 28.894 -1664.782632 -1676.136152 -1686.212692 -1543.824625 17455 gdb_17456 CN1C2C3OC3(C)C12 3.53142 2.105790 1.673290 1.7877 67.07 -0.2255 0.0669 0.2925 826.1509 0.141067 -363.782606 -363.775221 -363.774277 -363.813770 28.479 -1600.823777 -1611.298785 -1620.782328 -1486.629062 17456 gdb_17457 OC1C2C3CC3(O)C12 3.44789 2.225920 1.728660 2.5677 63.69 -0.2384 0.0585 0.2969 783.1567 0.130150 -383.679043 -383.671838 -383.670894 -383.710035 28.255 -1548.108001 -1557.807408 -1566.697955 -1440.542918 17457 gdb_17458 CC12CC1C1CC1C2 4.04448 1.879300 1.608040 0.3029 77.29 -0.2365 0.0843 0.3208 888.1366 0.179008 -311.856191 -311.849129 -311.848185 -311.886817 29.265 -1931.936431 -1945.281038 -1956.543569 -1797.911804 17458 gdb_17459 CC12CC1C1CC1O2 4.17932 1.997640 1.700690 1.2899 70.42 -0.2291 0.0812 0.3103 830.1491 0.154376 -347.775837 -347.768970 -347.768026 -347.806328 28.056 -1745.180340 -1756.869578 -1766.946117 -1624.185937 17459 gdb_17460 CC12CC1C1CN1C2 4.13273 1.921050 1.647200 1.4873 73.84 -0.2174 0.0804 0.2977 858.7996 0.167301 -327.892925 -327.885980 -327.885035 -327.923501 28.341 -1806.383175 -1818.912020 -1829.580928 -1678.704547 17460 gdb_17461 CC12CC1C1OC1C2 4.14262 1.960480 1.661130 1.8787 70.17 -0.2494 0.0815 0.3309 835.2725 0.154949 -347.786958 -347.780194 -347.779250 -347.817368 27.558 -1752.158868 -1763.912739 -1773.989278 -1631.113637 17461 gdb_17462 CC12CC1N1CC1C2 4.15809 1.928610 1.647900 1.4999 73.86 -0.2248 0.0848 0.3096 857.7589 0.167203 -327.891693 -327.884759 -327.883815 -327.922232 28.385 -1805.610084 -1818.145832 -1828.815367 -1677.908238 17462 gdb_17463 CC12CC3CC3C1O2 4.33549 1.933290 1.653620 1.8420 70.21 -0.2508 0.0834 0.3341 841.4771 0.154836 -347.791010 -347.784176 -347.783232 -347.821490 27.752 -1754.701534 -1766.411480 -1776.488019 -1633.700229 17463 gdb_17464 CC12CC3NC3C1N2 4.27179 1.954520 1.660060 2.9788 70.31 -0.2270 0.0706 0.2976 833.7340 0.156533 -343.948448 -343.941747 -343.940802 -343.978799 27.382 -1692.620186 -1704.412963 -1714.488875 -1571.177742 17464 gdb_17465 CC12CC3NC3C1O2 4.40547 1.952000 1.659600 3.1279 67.02 -0.2369 0.0708 0.3078 822.0420 0.143189 -363.825994 -363.819274 -363.818330 -363.856420 26.989 -1628.050138 -1638.942439 -1648.425982 -1513.392321 17465 gdb_17466 CC12CC3OC3C1N2 4.30410 1.979860 1.677170 2.5040 66.32 -0.2357 0.0665 0.3022 812.6329 0.143715 -363.832216 -363.825601 -363.824657 -363.862535 26.645 -1631.954499 -1642.912688 -1652.396232 -1517.229538 17466 gdb_17467 CC12CC3OC3C1O2 4.43836 1.982480 1.679180 3.3067 63.01 -0.2593 0.0595 0.3188 799.8612 0.130398 -383.709925 -383.703305 -383.702361 -383.740310 26.202 -1567.486734 -1577.553233 -1586.443781 -1459.540753 17467 gdb_17468 CC12CN3CC3C1N2 4.29481 1.933560 1.658120 0.2428 70.29 -0.2159 0.0652 0.2811 837.2537 0.155801 -343.937034 -343.930226 -343.929282 -343.967500 27.562 -1685.457799 -1697.183432 -1707.259971 -1564.087518 17468 gdb_17469 CC12CN3CC3C1O2 4.44592 1.971120 1.692300 1.3237 66.88 -0.2234 0.0680 0.2914 813.2162 0.143105 -363.826137 -363.819437 -363.818493 -363.856543 26.799 -1628.139871 -1639.044723 -1648.528266 -1513.469504 17469 gdb_17470 OC12CC1C1CC1C2 4.12996 1.911230 1.632710 1.0957 69.97 -0.2410 0.0786 0.3196 838.3757 0.155311 -347.779702 -347.772927 -347.771983 -347.810045 28.170 -1747.605662 -1759.352631 -1769.429170 -1626.518388 17470 gdb_17471 OC12CC1C1CN1C2 4.22626 1.953890 1.672390 2.2485 66.59 -0.2225 0.0692 0.2917 809.5858 0.143585 -363.815676 -363.809023 -363.808079 -363.845954 27.244 -1621.575500 -1632.509844 -1641.993388 -1506.824812 17471 gdb_17472 OC12CC1C1NC1C2 4.19820 1.963990 1.666500 0.8945 66.79 -0.2329 0.0740 0.3069 808.4730 0.143968 -363.824970 -363.818381 -363.817437 -363.855159 27.276 -1627.407568 -1638.382073 -1647.865617 -1512.601032 17472 gdb_17473 OC12CC1C1OC1C2 4.23019 1.994230 1.687720 1.1059 62.91 -0.2544 0.0688 0.3233 786.0617 0.131187 -383.710213 -383.703720 -383.702776 -383.740362 26.494 -1567.667457 -1577.813650 -1586.704197 -1459.573384 17473 gdb_17474 OC12CC1N1CC1C2 4.24732 1.963600 1.673980 2.5856 66.61 -0.2272 0.0721 0.2994 808.1742 0.143527 -363.814520 -363.807884 -363.806940 -363.844765 27.264 -1620.850099 -1631.795111 -1641.278655 -1506.078703 17474 gdb_17475 CC12CC3C(C=C1)C23 3.47658 2.464240 1.949810 0.3969 75.22 -0.2179 0.0210 0.2389 770.7243 0.155369 -310.644941 -310.638531 -310.637587 -310.674817 27.070 -1799.717775 -1811.694412 -1821.770951 -1678.593478 17475 gdb_17476 CC12CC3C(C=C1)N23 3.51688 2.557550 2.015780 1.5816 71.33 -0.2118 0.0059 0.2177 742.5668 0.143756 -326.691805 -326.685488 -326.684544 -326.721645 26.205 -1680.521185 -1691.667000 -1701.150544 -1565.751672 17476 gdb_17477 CC12CN3C(C=C1)C23 3.57708 2.496700 1.961130 1.6296 71.61 -0.2249 0.0047 0.2295 750.0670 0.143624 -326.682105 -326.675774 -326.674830 -326.711966 26.270 -1674.434348 -1685.571378 -1695.054921 -1559.678012 17477 gdb_17478 CC12OC3C(C=C1)C23 3.68458 2.553720 2.022270 1.4305 68.08 -0.2235 0.0053 0.2288 724.1462 0.130784 -346.564568 -346.558321 -346.557377 -346.594341 25.953 -1612.949761 -1623.250949 -1632.141496 -1504.875769 17478 gdb_17479 OC12CC3C(C=C1)C23 3.51700 2.535610 1.994570 1.1234 67.77 -0.2253 0.0157 0.2411 723.4339 0.131492 -346.569037 -346.562779 -346.561835 -346.598876 26.059 -1615.754099 -1626.048384 -1634.938931 -1507.721522 17479 gdb_17480 OC12CN3C(C=C1)C23 3.64118 2.568370 1.993630 2.3126 64.42 -0.2286 -0.0051 0.2236 703.2692 0.120109 -362.607153 -362.601178 -362.600234 -362.636669 24.997 -1491.068061 -1500.650750 -1508.948302 -1389.210172 17480 gdb_17481 CC12CC3C(CC1)C23 3.27754 2.351060 1.857030 0.2038 77.21 -0.2482 0.0905 0.3388 821.8255 0.179398 -311.860725 -311.853925 -311.852981 -311.891036 28.432 -1934.781557 -1948.290571 -1959.553102 -1800.559264 17481 gdb_17482 CC12CC3C(CO1)C23 3.37705 2.481480 1.943050 1.4572 70.26 -0.2344 0.0945 0.3289 770.9736 0.155333 -347.783956 -347.777415 -347.776471 -347.814083 26.938 -1750.275086 -1762.168891 -1772.245431 -1629.052270 17482 gdb_17483 CC12CC3C(OC1)C23 3.41548 2.417940 1.917720 1.6756 69.94 -0.2247 0.0893 0.3140 774.5805 0.155395 -347.777753 -347.771222 -347.770277 -347.807887 26.843 -1746.382647 -1758.282728 -1768.358640 -1625.164224 17483 gdb_17484 CC12CC3C1N3CC2 3.41274 2.366430 1.899760 1.5208 73.59 -0.2322 0.0867 0.3190 795.4625 0.167680 -327.899032 -327.892381 -327.891436 -327.929244 27.496 -1810.215373 -1822.928705 -1833.597613 -1682.308331 17484 gdb_17485 CC12CCC3C(O1)C23 3.48045 2.432510 1.927960 1.6044 69.84 -0.2208 0.0893 0.3102 773.7086 0.155100 -347.781937 -347.775335 -347.774391 -347.812144 27.106 -1749.008145 -1760.863673 -1770.940212 -1627.835530 17485 gdb_17486 CC12CN3C(CC1)C23 3.37597 2.382610 1.870950 1.8363 73.41 -0.2205 0.0823 0.3027 799.7861 0.167821 -327.897904 -327.891245 -327.890301 -327.928115 27.530 -1809.507543 -1822.215855 -1832.885391 -1681.599873 17486 gdb_17487 CC12CN3C(CO1)C23 3.48167 2.509000 1.955830 0.7078 66.46 -0.2307 0.0875 0.3182 749.8138 0.143533 -363.819291 -363.812852 -363.811907 -363.849362 26.131 -1623.843945 -1634.912576 -1644.395492 -1508.963362 17487 gdb_17488 CC12COC3C(O1)C23 3.61790 2.497030 1.984740 2.2362 62.75 -0.2153 0.0778 0.2931 729.0547 0.130908 -383.693962 -383.687627 -383.686683 -383.723994 25.533 -1557.469808 -1567.715147 -1576.605695 -1449.302317 17488 gdb_17489 OC12CC3C(CC1)C23 3.31260 2.415160 1.895070 1.1482 69.83 -0.2421 0.0756 0.3177 774.4406 0.155684 -347.785750 -347.779167 -347.778222 -347.815902 27.368 -1751.400837 -1763.268287 -1773.344199 -1630.193708 17489 gdb_17490 OC12CC3C(OC1)C23 3.45387 2.484340 1.958120 1.1562 62.71 -0.2307 0.0645 0.2952 727.6721 0.131672 -383.700647 -383.694352 -383.693407 -383.730592 25.749 -1561.664706 -1571.935145 -1580.825065 -1453.442621 17490 gdb_17491 OC12CC3C1N3CC2 3.44780 2.432790 1.940810 2.1536 66.25 -0.2339 0.0693 0.3032 747.9933 0.143993 -363.822919 -363.816500 -363.815556 -363.852948 26.404 -1626.120548 -1637.201729 -1646.685272 -1511.213609 17491 gdb_17492 OC12CN3C(CC1)C23 3.40962 2.448990 1.910840 2.4931 66.15 -0.2196 0.0665 0.2862 752.2823 0.144016 -363.822086 -363.815619 -363.814675 -363.852168 26.501 -1625.597833 -1636.648894 -1646.132437 -1510.724152 17492 gdb_17493 CC12CC1C1CC21C 2.89343 2.373020 1.609880 0.4368 78.25 -0.1994 0.0911 0.2905 886.6020 0.176479 -311.808108 -311.800256 -311.799311 -311.839481 31.509 -1901.763916 -1914.612790 -1925.874694 -1768.208038 17493 gdb_17494 CC12CC1C1CC21O 2.95785 2.421120 1.644060 1.0685 71.11 -0.2043 0.0756 0.2799 839.3199 0.152656 -347.731338 -347.723740 -347.722795 -347.762459 30.446 -1717.256817 -1728.487346 -1738.563258 -1596.657745 17494 gdb_17495 CC12CC1C1NC21C 2.95240 2.391000 1.628960 1.7921 75.02 -0.1985 0.0830 0.2815 864.6905 0.164889 -327.851065 -327.843352 -327.842407 -327.882319 30.760 -1780.115649 -1792.162566 -1802.831474 -1652.862471 17495 gdb_17496 CC12CC1C1OC21C 2.99010 2.403010 1.640720 1.9621 71.02 -0.2209 0.0718 0.2927 847.4199 0.152115 -347.738775 -347.731115 -347.730171 -347.770039 30.118 -1721.923602 -1733.115225 -1743.191764 -1601.414263 17496 gdb_17497 CC12CC1N1CC21C 2.96940 2.433450 1.638480 1.6473 74.63 -0.2117 0.0787 0.2904 859.5748 0.164702 -327.849130 -327.841388 -327.840444 -327.880454 30.703 -1778.901419 -1790.930139 -1801.599674 -1651.692167 17497 gdb_17498 CC12CN1C1CC21O 3.03361 2.486480 1.673850 2.5652 67.62 -0.2158 0.0692 0.2850 812.2790 0.140947 -363.771616 -363.764156 -363.763212 -363.802658 29.581 -1593.927453 -1604.355398 -1613.838941 -1479.656182 17498 gdb_17499 CC12NC1C1CC21O 3.01825 2.434380 1.660930 1.1485 67.84 -0.2037 0.0735 0.2772 818.3022 0.141248 -363.773619 -363.766199 -363.765255 -363.804584 29.610 -1595.184354 -1605.637399 -1615.120942 -1480.864764 17499 gdb_17500 CC12NC1C1NC21C 3.02385 2.388170 1.632540 3.0506 71.88 -0.1936 0.0760 0.2696 847.7624 0.153027 -343.882774 -343.875146 -343.874202 -343.913997 30.118 -1651.409160 -1662.620236 -1672.696776 -1530.513904 17500 gdb_17501 CC12NC1C1OC21C 3.06942 2.396540 1.641920 3.4458 67.85 -0.2135 0.0644 0.2779 831.2140 0.140298 -363.770328 -363.762758 -363.761814 -363.801565 29.445 -1593.119222 -1603.478140 -1612.961684 -1478.970315 17501 gdb_17502 CC12OC1C1CC21O 3.06335 2.438140 1.670290 1.1105 63.80 -0.2267 0.0639 0.2905 801.9208 0.128448 -383.660301 -383.652932 -383.651988 -383.691287 28.976 -1536.347227 -1545.943723 -1554.834270 -1428.778380 17502 gdb_17503 CC12OC1C1OC21C 3.12130 2.402400 1.648760 3.3992 63.92 -0.2433 0.0513 0.2946 815.3243 0.127557 -383.656387 -383.648872 -383.647928 -383.687655 28.764 -1533.891157 -1543.396036 -1552.286584 -1426.499267 17503 gdb_17504 OC12CC1C1CC21O 3.00820 2.492500 1.680870 1.1345 63.68 -0.2008 0.0618 0.2627 790.7178 0.129399 -383.654305 -383.647163 -383.646219 -383.684953 28.968 -1532.584683 -1542.323623 -1551.214171 -1424.803738 17504 gdb_17505 C#CC12CC3C(C1)C23 4.81514 1.767520 1.610340 0.7528 75.08 -0.2448 0.0384 0.2832 832.0238 0.131037 -309.384320 -309.377830 -309.376886 -309.414554 26.614 -1636.518372 -1646.667702 -1655.558250 -1528.989684 17505 gdb_17506 C#CC12CC3C(C1)N23 4.87363 1.823970 1.652070 1.7727 71.47 -0.2470 0.0164 0.2634 803.7104 0.119536 -325.432776 -325.426394 -325.425450 -325.462966 25.635 -1518.320776 -1527.648698 -1535.946249 -1417.141853 17506 gdb_17507 C#CC12CC3C(O1)C23 5.07360 1.823460 1.665580 1.8518 67.52 -0.2378 0.0147 0.2524 786.8268 0.106496 -345.294742 -345.288476 -345.287532 -345.324848 25.233 -1443.974138 -1452.486297 -1460.190853 -1349.480067 17507 gdb_17508 C#CC12CC3C1N3C2 5.03550 1.762380 1.610590 1.3148 71.27 -0.2370 0.0276 0.2646 814.2327 0.119342 -325.422089 -325.415717 -325.414773 -325.452285 25.677 -1511.614588 -1520.948784 -1529.246336 -1410.439429 17508 gdb_17509 N#CC12CC3C(C1)C23 4.80392 1.787590 1.625570 4.2858 69.25 -0.2724 0.0169 0.2893 805.9271 0.120911 -325.491721 -325.485610 -325.484666 -325.521772 24.429 -1555.309294 -1564.807271 -1573.104822 -1454.043147 17509 gdb_17510 N#CC12CC3C(C1)N23 4.86626 1.845000 1.667150 4.6858 65.60 -0.2694 -0.0061 0.2634 778.3852 0.109300 -341.537530 -341.531514 -341.530570 -341.567533 23.527 -1435.450683 -1444.119092 -1451.823648 -1340.531789 17510 gdb_17511 N#CC12CC3C(N1)C23 4.95006 1.816870 1.652400 4.6794 65.55 -0.2497 0.0048 0.2545 782.2747 0.109286 -341.525749 -341.519769 -341.518824 -341.555717 23.713 -1428.057999 -1436.748999 -1444.452927 -1333.117143 17511 gdb_17512 N#CC12CC3C(O1)C23 5.06899 1.843040 1.681230 4.6351 61.80 -0.2603 -0.0089 0.2514 761.7208 0.096157 -361.398232 -361.392314 -361.391369 -361.428170 23.186 -1360.310873 -1368.152225 -1375.263157 -1272.088755 17512 gdb_17513 N#CC12CC3C1N3C2 5.02321 1.781630 1.625360 2.9561 65.61 -0.2624 0.0051 0.2674 788.3729 0.109146 -341.528093 -341.522091 -341.521147 -341.558108 23.536 -1429.528880 -1438.206075 -1445.910630 -1334.617517 17513 gdb_17514 O=CC12CC3C(C1)C23 4.62198 1.791540 1.597990 2.8632 68.81 -0.2488 -0.0293 0.2195 823.6488 0.131104 -346.559853 -346.553345 -346.552401 -346.590676 25.340 -1609.991056 -1620.128464 -1629.019012 -1502.575948 17514 gdb_17515 O=CC12CC3C(C1)N23 4.72472 1.832490 1.636040 2.7984 64.79 -0.2560 -0.0408 0.2151 797.0311 0.119507 -362.608373 -362.601927 -362.600983 -362.639245 24.464 -1491.833622 -1501.120755 -1509.418306 -1390.826635 17515 gdb_17516 O=CC12CC3C(O1)C23 4.65459 1.873920 1.678880 2.4930 61.10 -0.2461 -0.0450 0.2010 774.5189 0.106263 -382.471770 -382.465337 -382.464393 -382.502919 24.199 -1418.384948 -1426.791686 -1434.496242 -1324.289346 17516 gdb_17517 O=CC12CC3C1N3C2 4.81823 1.784310 1.600890 2.6219 65.14 -0.2464 -0.0377 0.2087 805.8826 0.119404 -362.596312 -362.589911 -362.588967 -362.627092 24.444 -1484.265235 -1493.580607 -1501.878158 -1383.200518 17517 gdb_17518 CCC12CC3C(C1)C23 4.36491 1.657240 1.541780 0.3120 77.79 -0.2415 0.0819 0.3234 928.4846 0.178140 -311.825934 -311.818645 -311.817701 -311.857280 29.233 -1912.949891 -1926.152053 -1937.414585 -1779.377071 17518 gdb_17519 CCC12CC3C(C1)N23 4.43860 1.698890 1.569150 1.6452 74.01 -0.2384 0.0732 0.3115 901.7231 0.166694 -327.878552 -327.871343 -327.870399 -327.909941 28.289 -1797.363989 -1809.727171 -1820.396706 -1670.195525 17519 gdb_17520 CCC12CC3C(O1)C23 4.55126 1.734650 1.619930 1.5391 70.46 -0.2263 0.0763 0.3026 873.4773 0.153835 -347.743569 -347.736491 -347.735546 -347.774717 27.932 -1724.931880 -1736.488713 -1746.564625 -1604.349750 17520 gdb_17521 CCC12CC3C1N3C2 4.52129 1.652390 1.544640 1.9693 73.82 -0.2310 0.0716 0.3026 910.4231 0.166525 -327.864058 -327.856879 -327.855935 -327.895331 28.321 -1788.268873 -1800.650881 -1811.320416 -1661.027618 17521 gdb_17522 COC12CC3C(C1)C23 4.50774 1.787160 1.643530 0.8116 70.85 -0.2322 0.0860 0.3182 855.8078 0.154249 -347.741619 -347.734597 -347.733653 -347.772694 27.672 -1723.708237 -1735.300211 -1745.376750 -1603.080300 17522 gdb_17523 COC12CC3C1N3C2 4.66822 1.781960 1.646350 1.9868 67.07 -0.2250 0.0733 0.2984 838.1089 0.142526 -363.778917 -363.771962 -363.771018 -363.810113 26.776 -1598.508896 -1609.253733 -1618.737277 -1484.334261 17523 gdb_17524 OCC12CC3C(C1)C23 4.48274 1.683140 1.564280 1.5407 71.01 -0.2421 0.0676 0.3097 875.6924 0.154700 -347.745262 -347.738171 -347.737227 -347.776485 27.938 -1725.994252 -1737.542928 -1747.619468 -1605.459186 17524 gdb_17525 OCC12CC3C(C1)N23 4.55346 1.726810 1.594190 0.9600 67.11 -0.2412 0.0564 0.2976 848.6879 0.143258 -363.796997 -363.789976 -363.789032 -363.828320 26.993 -1609.854259 -1620.557680 -1630.041224 -1495.759318 17525 gdb_17526 OCC12CC3C(O1)C23 4.66042 1.768850 1.647860 2.2304 63.15 -0.2351 0.0620 0.2971 818.7967 0.130731 -383.663924 -383.657202 -383.656258 -383.694847 26.352 -1538.620693 -1548.623186 -1557.513734 -1431.012312 17526 gdb_17527 OCC12CC3C1N3C2 4.33218 1.779360 1.587050 3.1567 67.26 -0.2316 0.0684 0.3000 847.2467 0.143063 -363.784335 -363.777384 -363.776440 -363.815412 27.028 -1601.908740 -1612.656087 -1622.139630 -1487.659432 17527 gdb_17528 CC1C2CC3(CC3)C12 3.63644 1.775560 1.548060 0.2270 79.02 -0.2383 0.0963 0.3346 928.0795 0.177577 -311.826188 -311.818615 -311.817670 -311.857563 30.315 -1913.109279 -1926.133228 -1937.395132 -1779.554656 17528 gdb_17529 CC1C2CC3(CO3)C12 3.72095 1.838640 1.596290 1.8716 71.81 -0.2572 0.0804 0.3376 878.5673 0.153765 -347.753644 -347.746361 -347.745417 -347.784857 28.573 -1731.254033 -1742.682227 -1752.758766 -1610.712692 17529 gdb_17530 CC1C2N1CC21CC1 4.96650 1.428720 1.301990 1.4729 76.45 -0.2227 0.0804 0.3031 1017.6413 0.165663 -327.868184 -327.860640 -327.859695 -327.899620 29.604 -1790.857975 -1803.010942 -1813.679850 -1663.719004 17530 gdb_17531 CC1C2N1CC21CN1 5.10153 1.432780 1.303630 2.2798 72.87 -0.2217 0.0710 0.2928 994.7145 0.154459 -343.909325 -343.901952 -343.901008 -343.940645 28.677 -1668.070152 -1679.441242 -1689.517782 -1547.235764 17531 gdb_17532 CC1C2N1CC21CO1 5.26257 1.430760 1.302480 2.4596 69.09 -0.2343 0.0758 0.3101 978.1393 0.141643 -363.792201 -363.784931 -363.783987 -363.823470 27.954 -1606.844726 -1617.391897 -1626.875441 -1492.715899 17532 gdb_17533 CC1C2OC3(CC3)C12 3.94900 1.807570 1.597490 1.5003 71.94 -0.2238 0.0798 0.3036 881.2918 0.153045 -347.744089 -347.736690 -347.735746 -347.775398 29.030 -1725.258184 -1736.613587 -1746.690127 -1604.777084 17533 gdb_17534 CN1C2CC3(CC3)C12 3.80577 1.814320 1.596250 1.0957 75.71 -0.2286 0.0896 0.3182 891.5010 0.165734 -327.859563 -327.852139 -327.851195 -327.890813 29.378 -1785.448220 -1797.676488 -1808.346024 -1658.192532 17534 gdb_17535 CN1C2CC3(CN3)C12 3.87113 1.839810 1.619180 2.1226 72.05 -0.2242 0.0738 0.2980 866.4779 0.154569 -343.900786 -343.893517 -343.892572 -343.931973 28.438 -1662.711852 -1674.148204 -1684.224116 -1541.794006 17535 gdb_17536 CN1C2CC3(CO3)C12 3.89807 1.878660 1.645990 1.7520 68.50 -0.2331 0.0807 0.3138 842.7223 0.141847 -363.785166 -363.778017 -363.777073 -363.816272 27.684 -1602.430200 -1613.053300 -1622.536844 -1488.199089 17536 gdb_17537 OC1C2CC3(CC3)C12 3.73697 1.845060 1.603640 1.7306 71.31 -0.2402 0.0776 0.3177 867.2082 0.153760 -347.750756 -347.743247 -347.742302 -347.782359 29.224 -1729.441787 -1740.728164 -1750.804076 -1609.145174 17537 gdb_17538 OC1C2CC3(CN3)C12 3.73721 1.950590 1.674130 1.9928 67.58 -0.2423 0.0715 0.3138 826.5509 0.143172 -363.795214 -363.788166 -363.787222 -363.826189 27.880 -1608.735411 -1619.421889 -1628.905432 -1494.422096 17538 gdb_17539 OC1C2CC3(CO3)C12 3.83197 1.935230 1.676580 2.5290 64.05 -0.2570 0.0766 0.3336 812.9406 0.129997 -383.679111 -383.671955 -383.671011 -383.710469 27.424 -1548.150672 -1557.880826 -1566.771374 -1440.815257 17539 gdb_17540 OC1C2OC3(CC3)C12 4.11261 1.850540 1.652880 1.6681 64.33 -0.2267 0.0632 0.2899 824.4525 0.129847 -383.667372 -383.660476 -383.659532 -383.698178 27.391 -1540.784344 -1550.677650 -1559.568198 -1433.102544 17540 gdb_17541 C1C2CC3(CO3)CC12 4.27271 1.805120 1.685530 1.8236 70.54 -0.2565 0.0806 0.3372 844.1032 0.155513 -347.786904 -347.780281 -347.779337 -347.817392 26.964 -1752.124982 -1763.967332 -1774.043872 -1631.128697 17541 gdb_17542 C1CC11CC2CC2C1 4.15105 1.736520 1.628530 0.2016 77.64 -0.2555 0.0940 0.3496 895.2315 0.179515 -311.860095 -311.853218 -311.852274 -311.890731 28.584 -1934.386226 -1947.846922 -1959.109453 -1800.367874 17542 gdb_17543 C1CC11CC2CC2O1 4.39820 1.811710 1.694910 1.2547 70.74 -0.2180 0.0898 0.3078 844.4021 0.154981 -347.777421 -347.770743 -347.769799 -347.807959 27.370 -1746.174314 -1757.982151 -1768.058691 -1625.209404 17543 gdb_17544 C1C2CC3(CC3)CN12 4.30189 1.757540 1.650400 1.5123 74.12 -0.2257 0.0947 0.3204 869.3639 0.167868 -327.896005 -327.889254 -327.888310 -327.926571 27.658 -1808.315903 -1820.966485 -1831.636020 -1680.630999 17544 gdb_17545 C1CC11CC2OC2C1 4.30261 1.778390 1.645480 1.7553 70.54 -0.2531 0.0977 0.3508 853.9339 0.155281 -347.786464 -347.779796 -347.778852 -347.817095 26.996 -1751.848878 -1763.662990 -1773.739530 -1630.942327 17545 gdb_17546 C1NC11CC2CN2C1 4.42721 1.755400 1.636130 1.1679 70.49 -0.2306 0.0751 0.3057 851.7461 0.156604 -343.937220 -343.930606 -343.929662 -343.967758 26.763 -1685.574515 -1697.421885 -1707.498425 -1564.249415 17546 gdb_17547 C1OC11CC2CN2C1 4.56098 1.745080 1.614100 2.0196 66.70 -0.2337 0.0771 0.3108 840.4561 0.143778 -363.820129 -363.813598 -363.812654 -363.850679 26.064 -1624.369797 -1635.380698 -1644.864241 -1509.789792 17547 gdb_17548 C1OC11CC2NC2C1 4.48625 1.748690 1.605570 2.3683 66.98 -0.2412 0.0714 0.3127 843.5419 0.144086 -363.827821 -363.821296 -363.820352 -363.858422 26.172 -1629.196597 -1640.211262 -1649.694806 -1514.648594 17548 gdb_17549 C1OC11CC2OC2C1 4.55690 1.761930 1.608420 0.9372 63.14 -0.2645 0.0826 0.3470 824.9988 0.131218 -383.712015 -383.705559 -383.704615 -383.742662 25.424 -1568.798228 -1578.967639 -1587.858186 -1461.016655 17549 gdb_17550 CC12CC1CC21CC1 3.08243 2.064290 1.619890 0.3442 79.13 -0.2350 0.0942 0.3292 901.0028 0.177107 -311.831462 -311.823769 -311.822825 -311.862851 30.772 -1916.418761 -1929.367409 -1940.629941 -1782.872923 17550 gdb_17551 CC12CC1CC21CO1 3.18352 2.119960 1.634110 1.5760 71.91 -0.2457 0.0910 0.3367 859.1431 0.153163 -347.757642 -347.750167 -347.749222 -347.788981 29.124 -1733.762814 -1745.070526 -1755.146438 -1613.300539 17551 gdb_17552 CC12CC1OC21CC1 3.22497 2.116210 1.645210 1.7424 71.92 -0.2222 0.0816 0.3039 860.2510 0.152670 -347.747307 -347.739813 -347.738869 -347.778565 29.508 -1727.277508 -1738.573298 -1748.649837 -1606.764405 17552 gdb_17553 CC12CN1CC21CC1 3.21693 2.060500 1.633080 1.5804 75.29 -0.2217 0.0837 0.3055 879.0181 0.165549 -327.870493 -327.862933 -327.861989 -327.901811 29.873 -1792.306894 -1804.449820 -1815.119356 -1665.093876 17553 gdb_17554 CC12CN1CC21CN1 3.26600 2.093840 1.645920 2.3153 71.76 -0.2214 0.0691 0.2905 854.6140 0.154285 -343.911827 -343.904411 -343.903467 -343.943069 28.974 -1669.640179 -1680.984287 -1691.060826 -1548.756845 17554 gdb_17555 CC12CN1CC21CO1 3.32193 2.118430 1.651610 2.2912 68.26 -0.2331 0.0800 0.3131 836.5833 0.141487 -363.795429 -363.788078 -363.787134 -363.826707 28.257 -1608.870325 -1619.366668 -1628.850212 -1494.747146 17555 gdb_17556 CC12NC1CC21CC1 3.14598 2.084390 1.620600 1.7496 75.80 -0.2179 0.0815 0.2995 881.9680 0.165672 -327.870125 -327.862559 -327.861615 -327.901432 30.032 -1792.075970 -1804.215132 -1814.884667 -1664.856051 17556 gdb_17557 CC12NC1CC21CN1 3.19065 2.115120 1.630850 2.3846 72.15 -0.2251 0.0685 0.2936 858.2295 0.154464 -343.911412 -343.904001 -343.903057 -343.942621 29.122 -1669.379763 -1680.727008 -1690.803548 -1548.475721 17557 gdb_17558 CC12NC1CC21CO1 3.24119 2.137500 1.636550 1.4887 68.47 -0.2284 0.0772 0.3055 840.3348 0.141679 -363.795739 -363.788381 -363.787437 -363.826998 28.421 -1609.064853 -1619.556803 -1629.040347 -1494.929751 17558 gdb_17559 CC12OC1CC21CC1 3.18808 2.101250 1.621010 1.8395 71.79 -0.2418 0.0886 0.3304 865.5025 0.152788 -347.756392 -347.748856 -347.747912 -347.787768 29.417 -1732.978428 -1744.247862 -1754.324401 -1612.539370 17559 gdb_17560 CC12OC1CC21CN1 3.23203 2.130770 1.630810 1.4944 68.20 -0.2407 0.0683 0.3091 842.1269 0.141560 -363.797154 -363.789774 -363.788829 -363.828430 28.507 -1609.952778 -1620.430923 -1629.913839 -1495.828344 17560 gdb_17561 CC12OC1CC21CO1 3.27967 2.149810 1.636140 0.3672 64.55 -0.2489 0.0800 0.3289 824.8832 0.128789 -383.680637 -383.673328 -383.672383 -383.711937 27.781 -1549.108250 -1558.742396 -1567.632316 -1441.736440 17561 gdb_17562 OC12CC1CC21CC1 3.19714 2.093960 1.642570 1.3634 72.04 -0.2278 0.0758 0.3035 855.2871 0.153832 -347.755738 -347.748467 -347.747523 -347.786701 29.351 -1732.568037 -1744.003761 -1754.080300 -1611.869818 17562 gdb_17563 OC12CC1CC21CN1 3.24606 2.128190 1.656910 0.8393 68.33 -0.2306 0.0588 0.2893 830.9355 0.142681 -363.797132 -363.790001 -363.789057 -363.828016 28.425 -1609.938973 -1620.573368 -1630.056911 -1495.568555 17563 gdb_17564 OC12CC1CC21CO1 3.34074 2.179630 1.662920 1.2659 64.90 -0.2315 0.0796 0.3111 809.0066 0.129930 -383.681779 -383.674792 -383.673848 -383.712602 27.594 -1549.824866 -1559.661069 -1568.551617 -1442.153734 17564 gdb_17565 OC12CC1OC21CC1 3.33889 2.140120 1.669810 1.1856 64.84 -0.2242 0.0676 0.2918 815.0658 0.129240 -383.669193 -383.662106 -383.661161 -383.700033 28.156 -1541.927037 -1551.700490 -1560.590410 -1434.266573 17565 gdb_17566 CC12CC(C1)C1CC21 3.30358 2.294410 1.854900 0.1780 77.77 -0.2475 0.0959 0.3434 825.1222 0.179519 -311.837366 -311.830748 -311.829803 -311.867467 28.345 -1920.123574 -1933.746795 -1945.008699 -1785.769505 17566 gdb_17567 CC12CC(C1)C1CN21 3.27816 2.448570 1.937050 1.3165 74.48 -0.2266 0.0948 0.3214 789.6794 0.167706 -327.877190 -327.870695 -327.869751 -327.907204 27.535 -1796.509321 -1809.320545 -1819.990081 -1668.478033 17567 gdb_17568 CC12CC(C1)C1NC21 3.36696 2.329180 1.882740 1.4676 74.31 -0.2230 0.0872 0.3103 800.8261 0.167991 -327.878780 -327.872282 -327.871338 -327.908813 27.585 -1797.507061 -1810.316402 -1820.985937 -1669.487695 17568 gdb_17569 CC12CC(C1)C1OC21 3.40786 2.346000 1.899670 1.8545 70.09 -0.2503 0.0865 0.3368 782.0011 0.155307 -347.762659 -347.756259 -347.755315 -347.792653 26.820 -1736.911027 -1748.893311 -1758.969850 -1615.604752 17569 gdb_17570 CC12CC(C1)N1CC21 3.44246 2.303080 1.896270 1.5718 74.31 -0.2261 0.0920 0.3181 799.8894 0.167850 -327.875144 -327.868666 -327.867722 -327.905153 27.447 -1795.225438 -1808.047329 -1818.716865 -1667.191012 17570 gdb_17571 CC12CC(O1)C1CC21 3.47274 2.397460 1.939510 1.6381 70.42 -0.2473 0.0922 0.3396 774.7378 0.155148 -347.766445 -347.759996 -347.759052 -347.796456 27.058 -1739.286776 -1751.238312 -1761.314852 -1617.991168 17571 gdb_17572 CC12CC(O1)C1NC21 3.52445 2.421970 1.951460 3.0293 67.11 -0.2272 0.0772 0.3044 755.7309 0.143450 -363.797969 -363.791614 -363.790670 -363.827947 26.342 -1610.464198 -1621.585540 -1631.069083 -1495.525257 17572 gdb_17573 CC12CC(O1)C1OC21 3.56816 2.438960 1.968660 3.0281 63.00 -0.2439 0.0757 0.3195 737.4160 0.130696 -383.680515 -383.674248 -383.673304 -383.710472 25.582 -1549.031694 -1559.319704 -1568.210252 -1440.817140 17573 gdb_17574 OC12CC(C1)C1CC21 3.34668 2.360150 1.896440 1.3025 70.27 -0.2449 0.0769 0.3218 776.3251 0.156130 -347.763457 -347.757201 -347.756257 -347.793210 27.058 -1737.411779 -1749.484424 -1759.560964 -1615.954274 17574 gdb_17575 OC12CC(C1)C1NC21 3.41278 2.396500 1.925920 1.5959 66.81 -0.2268 0.0769 0.3036 752.0708 0.144602 -363.804608 -363.798468 -363.797524 -363.834300 26.296 -1614.630230 -1625.886487 -1635.370030 -1499.511822 17575 gdb_17576 OC12CC(C1)C1OC21 3.45512 2.414560 1.943900 2.6502 62.65 -0.2542 0.0689 0.3232 733.3793 0.131751 -383.688152 -383.682095 -383.681150 -383.717815 25.593 -1553.823981 -1564.243768 -1573.133688 -1445.424938 17576 gdb_17577 OC12CC(C1)N1CC21 3.48302 2.371310 1.939260 2.0144 66.87 -0.2284 0.0703 0.2987 751.2688 0.144310 -363.800219 -363.794076 -363.793132 -363.829906 26.237 -1611.876093 -1623.130467 -1632.614011 -1496.754547 17577 gdb_17578 CC12CC1(C)C1CC21 2.61975 2.372690 1.802420 0.0798 78.76 -0.2432 0.0930 0.3361 869.9200 0.177133 -311.836694 -311.828933 -311.827989 -311.867970 31.028 -1919.701888 -1932.607866 -1943.870397 -1786.085142 17578 gdb_17579 CC12CC1(C)C1NC21 2.65035 2.402790 1.833510 1.2696 75.42 -0.2252 0.0984 0.3236 846.5933 0.165652 -327.874141 -327.866476 -327.865531 -327.905397 30.279 -1794.596046 -1806.673085 -1817.341993 -1667.344124 17579 gdb_17580 CC12CC1(C)C1OC21 2.66557 2.417160 1.838150 1.8277 71.01 -0.2474 0.0847 0.3321 830.1187 0.152748 -347.756112 -347.748476 -347.747532 -347.787430 29.664 -1732.802725 -1744.009408 -1754.085948 -1612.327272 17580 gdb_17581 CC12CC1(C)N1CC21 2.65313 2.445480 1.823650 1.6820 75.17 -0.2248 0.0887 0.3135 846.1435 0.165190 -327.873805 -327.866099 -327.865155 -327.905110 30.316 -1794.385203 -1806.436514 -1817.106049 -1667.164029 17581 gdb_17582 CC12CC1(O)C1CC21 2.72271 2.396340 1.845600 1.2294 71.56 -0.2418 0.0792 0.3211 822.4802 0.153514 -347.759464 -347.751935 -347.750991 -347.790581 29.865 -1734.906135 -1746.179962 -1756.256501 -1614.304553 17582 gdb_17583 CC12CC1(O)C1CN21 2.71751 2.498580 1.857250 1.4741 68.15 -0.2312 0.0717 0.3029 799.8123 0.141658 -363.796200 -363.788795 -363.787851 -363.827239 29.074 -1609.354135 -1619.816592 -1629.300136 -1495.080981 17583 gdb_17584 CC12CC1(O)C1NC21 2.72700 2.450270 1.864450 1.6927 67.96 -0.2249 0.0844 0.3093 800.2819 0.142316 -363.798474 -363.791185 -363.790241 -363.829447 28.823 -1610.781090 -1621.316339 -1630.799882 -1496.466520 17584 gdb_17585 CC12CC1(O)C1OC21 2.77093 2.439810 1.870030 2.9372 63.84 -0.2440 0.0659 0.3099 785.0667 0.129111 -383.676096 -383.668732 -383.667788 -383.707193 28.453 -1546.258732 -1555.858365 -1564.748912 -1438.759538 17585 gdb_17586 CC12NC1(C)C1CC21 2.67134 2.411080 1.784750 1.4388 74.85 -0.2449 0.0987 0.3436 852.7955 0.165690 -327.881210 -327.873531 -327.872586 -327.912509 30.288 -1799.031907 -1811.100161 -1821.769069 -1671.806968 17586 gdb_17587 CC12NC1(C)C1NC21 2.70328 2.436670 1.810760 2.0603 71.61 -0.2339 0.0884 0.3223 830.6242 0.154129 -343.917260 -343.909686 -343.908742 -343.948513 29.558 -1673.049436 -1684.294397 -1694.370936 -1552.173004 17587 gdb_17588 CC12NC1(C)C1OC21 2.72071 2.447810 1.813240 1.0783 67.24 -0.2457 0.0701 0.3158 814.5777 0.141253 -363.797944 -363.790417 -363.789473 -363.829225 28.943 -1610.448510 -1620.834412 -1630.317955 -1496.327213 17588 gdb_17589 CC12OC1(C)C1CC21 2.74393 2.428590 1.766790 1.8148 71.10 -0.2363 0.0894 0.3257 839.3904 0.152558 -347.763181 -347.755511 -347.754566 -347.794540 29.849 -1737.238586 -1748.423934 -1758.499846 -1616.788861 17589 gdb_17590 CC12OC1(C)C1NC21 2.77387 2.452990 1.790580 1.2590 67.73 -0.2343 0.0810 0.3153 817.7590 0.140989 -363.798167 -363.790600 -363.789655 -363.829486 29.119 -1610.588445 -1620.949246 -1630.432162 -1496.490993 17590 gdb_17591 CC12OC1(C)C1OC21 2.79105 2.463410 1.791810 0.5233 63.56 -0.2432 0.0625 0.3057 802.0470 0.128118 -383.677996 -383.670505 -383.669561 -383.709288 28.481 -1547.450999 -1556.970938 -1565.861486 -1440.074169 17591 gdb_17592 OC12CC1(O)C1CC21 2.76076 2.459460 1.851250 1.6213 64.26 -0.2280 0.0672 0.2952 781.3269 0.129962 -383.681226 -383.674005 -383.673060 -383.712076 28.611 -1549.477853 -1559.167220 -1568.057140 -1441.823664 17592 gdb_17593 OC12CC1(O)C1NC21 2.75429 2.528640 1.867080 2.5213 60.61 -0.2153 0.0701 0.2854 759.3456 0.118879 -399.719744 -399.712839 -399.711894 -399.750348 27.467 -1425.044074 -1434.042553 -1442.339477 -1323.612891 17593 gdb_17594 OC12CC1(O)C1OC21 2.81538 2.506010 1.880940 2.3371 56.48 -0.2373 0.0600 0.2972 743.2451 0.105634 -419.597240 -419.590260 -419.589316 -419.627968 27.096 -1360.442650 -1368.505513 -1376.210068 -1265.826843 17594 gdb_17595 CC(=O)C(=N)N1CC1 3.86633 1.646920 1.206980 2.2007 68.14 -0.2457 -0.0558 0.1899 987.9393 0.129189 -379.912849 -379.904496 -379.903552 -379.946273 29.419 -1533.948261 -1542.926659 -1551.817207 -1427.549090 17595 gdb_17596 CC(=O)C(=O)C1CC1 4.29915 1.363390 1.133370 0.6574 67.01 -0.2381 -0.0797 0.1584 1063.1010 0.128337 -383.765431 -383.756912 -383.755968 -383.799479 29.689 -1602.317249 -1611.192108 -1620.082656 -1496.669833 17596 gdb_17597 CC(=O)C(=O)C1CN1 4.36415 1.385530 1.145320 1.6006 63.84 -0.2488 -0.0913 0.1575 1031.2248 0.117206 -399.803402 -399.795075 -399.794131 -399.837189 28.627 -1477.540222 -1485.646383 -1493.943934 -1378.106400 17597 gdb_17598 CC(=O)C(=O)C1CO1 3.29575 1.732050 1.343570 0.3966 59.09 -0.2450 -0.0789 0.1661 920.8373 0.103966 -419.675851 -419.667576 -419.666632 -419.709506 28.189 -1409.771760 -1417.021999 -1424.726554 -1316.992671 17598 gdb_17599 CC(=O)C(=O)N1CC1 3.92086 1.636250 1.199880 1.3069 64.00 -0.2403 -0.0671 0.1732 978.7413 0.116682 -399.810511 -399.802101 -399.801156 -399.844284 28.769 -1482.001183 -1490.055261 -1498.352185 -1382.558577 17599 gdb_17600 C1CC1C(=O)C(=N)N 4.33584 1.386890 1.149000 1.5367 68.04 -0.2404 -0.0559 0.1845 1039.0545 0.130991 -379.935939 -379.927879 -379.926935 -379.969017 29.757 -1548.437443 -1557.599702 -1566.490250 -1441.821154 17600 gdb_17601 NC(=N)C(=O)C1CN1 4.38959 1.432420 1.168020 3.2895 65.46 -0.2490 -0.0621 0.1870 1002.9513 0.119629 -395.978073 -395.970091 -395.969147 -396.010780 28.903 -1426.272736 -1434.594761 -1442.892312 -1325.801015 17601 gdb_17602 NC(=N)C(=O)C1CO1 4.46055 1.414320 1.158050 3.1055 61.22 -0.2542 -0.0666 0.1876 995.6432 0.106488 -415.851572 -415.843634 -415.842689 -415.884505 28.280 -1359.163159 -1366.624241 -1374.328169 -1265.570819 17602 gdb_17603 C1CN1C(=O)C(=N)N 3.85223 1.652540 1.248390 1.9946 64.04 -0.2390 -0.0438 0.1953 949.5403 0.119599 -395.983086 -395.975199 -395.974255 -396.015640 28.671 -1429.418439 -1437.800077 -1446.097628 -1328.850709 17603 gdb_17604 NC(=O)C(=N)N1CC1 3.86746 1.713270 1.230780 1.9968 64.52 -0.2442 -0.0314 0.2128 944.6069 0.119313 -395.988472 -395.980529 -395.979585 -396.021129 28.760 -1432.798202 -1441.144700 -1449.442251 -1332.295106 17604 gdb_17605 C1CC1C(=O)C(=O)N 4.35186 1.401020 1.154840 0.9691 63.49 -0.2390 -0.0613 0.1777 1019.3391 0.118666 -399.841686 -399.833670 -399.832725 -399.874662 28.908 -1501.563776 -1509.865093 -1518.162017 -1401.621045 17605 gdb_17606 NC(=O)C(=O)C1CN1 4.42534 1.424270 1.166440 2.5265 60.33 -0.2494 -0.0741 0.1753 988.0053 0.107518 -415.879475 -415.871643 -415.870699 -415.912205 27.864 -1376.672542 -1384.200140 -1391.904696 -1282.952818 17606 gdb_17607 NC(=O)C(=O)C1CO1 4.49567 1.409370 1.155100 2.1730 55.90 -0.2478 -0.0791 0.1687 980.3783 0.094278 -435.752531 -435.744681 -435.743737 -435.785602 27.325 -1309.284978 -1315.912728 -1323.024288 -1222.516799 17607 gdb_17608 C1CN1C(=O)C(=O)N 3.90639 1.703590 1.225240 0.9854 60.41 -0.2399 -0.0432 0.1967 934.8667 0.107044 -415.886825 -415.878918 -415.877974 -415.919513 27.972 -1381.284733 -1388.765268 -1396.469824 -1287.538654 17608 gdb_17609 CC(C)C(=O)C1CC1 3.91789 1.293560 1.130330 2.5558 76.25 -0.2385 -0.0093 0.2292 1148.8798 0.175526 -349.023774 -349.014551 -349.013606 -349.058173 33.309 -1900.420419 -1912.408351 -1923.670255 -1768.507360 17609 gdb_17610 CC(C)C(=O)C1CN1 3.99282 1.274270 1.155550 2.3964 72.93 -0.2527 -0.0232 0.2295 1123.1161 0.164569 -365.063747 -365.054743 -365.053799 -365.097781 32.175 -1776.899665 -1788.135841 -1798.805377 -1651.134939 17610 gdb_17611 CC(C)C(=O)C1CO1 4.01729 1.308270 1.124910 3.4331 68.75 -0.2468 -0.0298 0.2170 1108.1578 0.151225 -384.936244 -384.927229 -384.926285 -384.970529 31.695 -1709.161324 -1719.502044 -1729.578584 -1590.291666 17611 gdb_17612 CC(C)C(=O)N1CC1 3.59708 1.349180 1.273120 2.8028 73.07 -0.2434 0.0056 0.2490 1080.7125 0.164106 -365.069955 -365.060878 -365.059934 -365.104390 32.234 -1780.795241 -1791.985609 -1802.655144 -1655.282146 17612 gdb_17613 CC(O)C(=O)C1CC1 4.02800 1.322730 1.132340 3.2581 69.49 -0.2624 -0.0250 0.2374 1094.2323 0.152404 -384.952811 -384.944185 -384.943241 -384.986340 31.513 -1719.557265 -1730.142087 -1740.218626 -1600.213211 17613 gdb_17614 CC(O)C(=O)C1CN1 4.13384 1.310830 1.144890 1.7852 66.29 -0.2649 -0.0391 0.2258 1070.9472 0.141268 -400.991236 -400.982752 -400.981807 -401.024632 30.519 -1595.065127 -1604.849875 -1614.332791 -1482.014988 17614 gdb_17615 CC(O)C(=O)C1CO1 3.34865 1.620110 1.244010 2.6976 61.40 -0.2655 -0.0436 0.2219 972.7405 0.128344 -420.864202 -420.855924 -420.854980 -420.897128 29.891 -1527.621087 -1536.646549 -1545.537097 -1421.013583 17615 gdb_17616 CC(O)C(=O)N1CC1 3.68869 1.561590 1.179880 3.7217 65.84 -0.2558 -0.0097 0.2462 1015.2008 0.140871 -400.996105 -400.987599 -400.986655 -401.029821 30.517 -1598.120468 -1607.891411 -1617.374955 -1485.271132 17616 gdb_17617 CN(C)C(=O)C1CC1 3.98201 1.397150 1.140350 3.3667 74.76 -0.2326 0.0303 0.2629 1102.3409 0.164818 -365.079674 -365.070447 -365.069502 -365.114566 32.129 -1786.894001 -1797.990243 -1808.659151 -1661.667677 17617 gdb_17618 CN(C)C(=O)C1CN1 4.02473 1.431040 1.152200 3.8666 71.06 -0.2440 0.0181 0.2621 1067.6026 0.153937 -381.121352 -381.112406 -381.111462 -381.155523 30.983 -1664.443150 -1674.826541 -1684.903081 -1545.141766 17618 gdb_17619 CN(C)C(=O)C1CO1 4.10142 1.402730 1.138360 4.5760 67.41 -0.2419 0.0101 0.2520 1064.1152 0.140520 -400.992750 -400.983673 -400.982729 -401.028077 30.526 -1596.015176 -1605.427811 -1614.911354 -1484.176757 17619 gdb_17620 CN(C)C(=O)N1CC1 3.74269 1.615900 1.232770 2.8971 70.64 -0.2333 0.0406 0.2739 1014.3272 0.153180 -381.124234 -381.115276 -381.114332 -381.158273 31.097 -1666.251631 -1676.627492 -1686.704031 -1546.867416 17620 gdb_17621 CC(C)C(C)C1CC1 3.00116 1.432150 1.051130 0.1181 85.09 -0.2696 0.0903 0.3599 1224.1731 0.222236 -314.268593 -314.258771 -314.257827 -314.302859 37.192 -2190.037158 -2205.204050 -2218.838566 -2031.554740 17621 gdb_17622 CC(C)C(C)C1CO1 3.11998 1.425580 1.055350 1.7598 77.84 -0.2614 0.0825 0.3439 1181.2234 0.198178 -350.192745 -350.183091 -350.182147 -350.227049 35.533 -2006.108622 -2019.603204 -2032.051727 -1860.764988 17622 gdb_17623 CC(C)C(O)C1CC1 3.31436 1.243430 1.164190 1.5296 78.07 -0.2578 0.0728 0.3305 1186.6919 0.198556 -350.196543 -350.186753 -350.185809 -350.231034 36.164 -2008.491902 -2021.901141 -2034.349665 -1863.265611 17623 gdb_17624 CC(C)C(O)C1CN1 3.22180 1.423600 1.069310 1.6156 74.52 -0.2456 0.0717 0.3173 1156.0553 0.187369 -366.237377 -366.227812 -366.226868 -366.271700 35.113 -1885.511433 -1898.172682 -1910.028209 -1746.557095 17624 gdb_17625 CC(C)C(O)C1CO1 3.84587 1.353320 1.220770 1.6223 70.76 -0.2625 0.0762 0.3386 1082.8988 0.175478 -386.122739 -386.113683 -386.112739 -386.156126 33.620 -1825.845995 -1837.938093 -1849.200625 -1693.041872 17625 gdb_17626 CC(O)C(C)C1CC1 2.68231 1.548390 1.199270 1.4596 77.67 -0.2564 0.0739 0.3303 1120.9981 0.198709 -350.196484 -350.186852 -350.185908 -350.230541 36.057 -2008.454879 -2021.963265 -2034.411788 -1862.956249 17626 gdb_17627 CC(O)C(C)C1CO1 3.18433 1.453300 1.076100 1.7235 70.79 -0.2596 0.0666 0.3261 1130.1376 0.174555 -386.119611 -386.110153 -386.109209 -386.153841 34.401 -1823.883146 -1835.722986 -1846.985518 -1691.608014 17627 gdb_17628 CC(O)C(C)N1CC1 2.74749 1.670790 1.293400 2.5933 75.01 -0.2443 0.0810 0.3253 1052.2280 0.187459 -366.235670 -366.226519 -366.225575 -366.268983 34.513 -1884.440275 -1897.361313 -1909.216840 -1744.852153 17628 gdb_17629 CC(O)C(O)C1CC1 3.20866 1.447940 1.083250 0.4312 70.98 -0.2453 0.0660 0.3113 1132.6339 0.174641 -386.122227 -386.112528 -386.111583 -386.156839 35.187 -1825.524710 -1837.213320 -1848.475224 -1693.489286 17629 gdb_17630 CC(O)C(O)C1CN1 3.30132 1.436180 1.086570 1.5043 67.48 -0.2463 0.0608 0.3070 1109.1619 0.163596 -402.162369 -402.152888 -402.151944 -402.197018 34.077 -1702.110005 -1713.046232 -1723.715767 -1576.475173 17630 gdb_17631 CC(O)C(O)C1CO1 3.74138 1.377280 1.133280 1.7266 63.94 -0.2516 0.0689 0.3205 1077.0398 0.151808 -422.049648 -422.040825 -422.039881 -422.082943 32.496 -1643.647501 -1654.108076 -1664.184616 -1523.900586 17631 gdb_17632 CC(=O)C(O)C1CC1 3.24304 1.560040 1.131400 2.9629 68.32 -0.2585 -0.0256 0.2329 1059.3321 0.151615 -384.947038 -384.938191 -384.937247 -384.981026 31.886 -1715.934656 -1726.380798 -1736.457338 -1596.878628 17632 gdb_17633 CC(=O)C(O)C1CN1 3.49549 1.526350 1.269800 2.4927 64.57 -0.2458 -0.0327 0.2131 995.7909 0.141055 -400.989388 -400.980950 -400.980006 -401.022760 30.388 -1593.905490 -1603.719104 -1613.202647 -1480.840291 17633 gdb_17634 CC(=O)C(O)C1CO1 3.31758 1.638750 1.323430 3.0999 61.11 -0.2640 -0.0289 0.2351 954.1431 0.127853 -420.868579 -420.860135 -420.859191 -420.902184 29.866 -1530.367694 -1539.288990 -1548.179537 -1424.186269 17634 gdb_17635 CC(C1CC1)C(C)=O 2.92197 1.515950 1.187040 2.5557 75.33 -0.2361 -0.0075 0.2286 1098.5340 0.174814 -349.018237 -349.008857 -349.007913 -349.052947 33.718 -1896.945902 -1908.835315 -1920.097846 -1765.227998 17635 gdb_17636 CC(C1CC1)C(N)=O 3.05332 1.472310 1.226780 3.3078 71.67 -0.2390 0.0361 0.2751 1068.5327 0.164502 -365.090448 -365.081149 -365.080205 -365.125061 33.386 -1793.654783 -1804.705844 -1815.375379 -1668.253384 17636 gdb_17637 CC(C1CN1)C(C)=O 2.96907 1.510550 1.197500 3.0895 71.91 -0.2374 -0.0158 0.2216 1073.3497 0.163698 -365.057570 -365.048353 -365.047409 -365.092177 32.704 -1773.023542 -1784.126059 -1794.795594 -1647.618378 17637 gdb_17638 CC(C1CN1)C(N)=O 3.11519 1.470000 1.230270 4.2695 68.20 -0.2372 0.0284 0.2657 1044.1335 0.153370 -381.129667 -381.120494 -381.119550 -381.164202 32.392 -1669.660887 -1679.901834 -1689.978373 -1550.587917 17638 gdb_17639 CC(C1C[NH2+]1)C([O-])=O 2.96407 1.865570 1.321530 5.9641 63.93 -0.2517 0.0253 0.2771 944.2021 0.142457 -401.016234 -401.008293 -401.007349 -401.048831 29.221 -1610.751597 -1620.877082 -1630.360626 -1497.200078 17639 gdb_17640 CC(C1CO1)C(C)=O 3.31801 1.350870 1.206060 2.4080 68.02 -0.2442 -0.0174 0.2268 1080.4780 0.150839 -384.940224 -384.931034 -384.930089 -384.975424 31.951 -1711.658809 -1721.889716 -1731.965628 -1593.363323 17640 gdb_17641 CC(C1CO1)C(N)=O 3.25939 1.414410 1.233730 3.6389 64.56 -0.2469 0.0258 0.2726 1034.4428 0.140663 -401.012724 -401.003679 -401.002734 -401.047357 31.587 -1608.549040 -1617.981756 -1627.464672 -1496.275130 17641 gdb_17642 CC(N1CC1)C(C)=O 2.98090 1.673740 1.395350 1.8655 72.34 -0.2162 -0.0191 0.1971 995.8143 0.163165 -365.048424 -365.039275 -365.038331 -365.083175 32.666 -1767.284345 -1778.429532 -1789.099068 -1641.969542 17642 gdb_17643 CC(N1CC1)C(N)=O 2.73430 1.826060 1.516410 3.0700 68.62 -0.2202 0.0222 0.2425 934.2909 0.152970 -381.122384 -381.113420 -381.112475 -381.156110 32.305 -1665.090739 -1675.462835 -1685.538747 -1545.510114 17643 gdb_17644 CC(=O)N(C)C1CC1 3.27303 1.673430 1.189340 3.6339 72.60 -0.2340 0.0325 0.2665 1035.5245 0.164232 -365.077835 -365.068778 -365.067834 -365.111714 32.447 -1785.740012 -1796.942930 -1807.612466 -1659.878022 17644 gdb_17645 CN(C1CC1)C(=O)N 3.91089 1.446650 1.162700 3.6437 69.76 -0.2180 0.0600 0.2780 1053.8448 0.154095 -381.136185 -381.127536 -381.126591 -381.169627 31.810 -1673.750991 -1684.320752 -1694.396664 -1553.992153 17645 gdb_17646 NC(=O)C(O)C1CC1 3.47204 1.553870 1.134520 4.0738 64.62 -0.2547 0.0185 0.2732 1031.2634 0.141734 -401.019662 -401.011220 -401.010276 -401.052873 31.276 -1612.902698 -1622.713801 -1632.197345 -1499.736470 17646 gdb_17647 NC(=O)C(O)C1CN1 3.66406 1.515740 1.294410 3.5977 60.94 -0.2441 0.0119 0.2560 964.2004 0.130853 -417.061193 -417.052960 -417.052015 -417.094305 29.986 -1490.359603 -1499.412675 -1508.302595 -1383.508625 17647 gdb_17648 NC(=O)C(O)C1CO1 3.52201 1.590820 1.342650 4.2598 57.62 -0.2606 0.0151 0.2756 930.1919 0.117669 -436.939646 -436.931411 -436.930467 -436.972900 29.488 -1426.358705 -1434.521970 -1442.819521 -1326.334398 17648 gdb_17649 [NH3+]C(C1CC1)C([O-])=O 3.03518 1.774410 1.308210 5.0164 63.81 -0.2499 0.0172 0.2671 956.5696 0.142986 -401.016951 -401.008908 -401.007964 -401.050098 29.711 -1611.201521 -1621.263000 -1630.746544 -1497.995132 17649 gdb_17650 [NH3+]C(C1CN1)C([O-])=O 3.31011 1.575700 1.194650 4.1089 60.60 -0.2539 0.0113 0.2651 991.4672 0.131655 -417.056296 -417.048290 -417.047346 -417.089372 28.945 -1487.286691 -1496.482208 -1505.372756 -1380.413123 17650 gdb_17651 [NH3+]C(C1CO1)C([O-])=O 3.81975 1.486290 1.223780 5.3525 56.89 -0.2549 0.0134 0.2684 969.3476 0.119203 -436.941748 -436.934106 -436.933162 -436.974185 27.842 -1427.677729 -1436.213106 -1444.510658 -1327.140747 17651 gdb_17652 CC1(CCC1)C2CC2 3.90348 1.387600 1.367160 0.0521 81.66 -0.2610 0.0827 0.3438 1058.6650 0.200894 -313.049009 -313.040696 -313.039752 -313.081614 32.706 -2052.588842 -2066.925540 -2079.374063 -1906.435093 17652 gdb_17653 CC1(CCC1)C1CO1 3.32380 1.679020 1.456340 1.6602 74.16 -0.2622 0.0854 0.3476 966.2785 0.176858 -348.975712 -348.967615 -348.966671 -349.007976 31.004 -1870.261082 -1882.955589 -1894.218120 -1737.008290 17653 gdb_17654 CC1(CCC1)N2CC2 3.37698 1.702060 1.489610 1.0080 78.24 -0.2219 0.0858 0.3077 969.2248 0.188588 -329.087178 -329.078999 -329.078054 -329.119405 31.977 -1927.936061 -1941.467665 -1953.322565 -1787.922488 17654 gdb_17655 CC1(CCO1)C1CC1 3.17464 1.839720 1.530130 1.5733 74.07 -0.2439 0.0826 0.3265 938.6535 0.176781 -348.980602 -348.972425 -348.971480 -349.013114 31.150 -1873.329601 -1885.973907 -1897.235811 -1740.232432 17655 gdb_17656 CC1(CCO1)C1CN1 3.19415 1.880250 1.554830 2.6691 70.27 -0.2387 0.0731 0.3117 908.7944 0.165774 -365.021438 -365.013409 -365.012465 -365.053901 30.094 -1750.350387 -1762.198384 -1772.867920 -1623.599844 17656 gdb_17657 CC1(CCO1)C1CO1 3.25675 1.844760 1.520030 2.4049 66.96 -0.2428 0.0782 0.3210 905.0814 0.152681 -384.901249 -384.893235 -384.892291 -384.933904 29.501 -1687.201646 -1698.170503 -1708.247043 -1567.309149 17657 gdb_17658 CC1(COC1)C2CC2 3.94212 1.410240 1.367760 1.8727 74.15 -0.2424 0.0808 0.3232 1015.5581 0.177042 -348.968355 -348.960144 -348.959200 -349.001551 30.881 -1865.644498 -1878.267469 -1889.530000 -1732.976545 17658 gdb_17659 CC1(COC1)C1CO1 3.30440 1.744600 1.469680 2.9867 66.87 -0.2449 0.0715 0.3164 921.8037 0.153007 -384.892893 -384.884939 -384.883995 -384.925409 29.208 -1681.958181 -1692.964689 -1703.041228 -1561.978460 17659 gdb_17660 CC1(COC1)N2CC2 3.97704 1.497800 1.450910 2.6046 71.30 -0.2335 0.0757 0.3093 962.3983 0.164964 -365.002234 -364.994122 -364.993178 -365.036266 30.062 -1738.299704 -1750.095618 -1760.765154 -1612.533723 17660 gdb_17661 C1CC(C1)(C2CC2)O 3.70631 1.528540 1.459750 1.4217 74.75 -0.2474 0.0709 0.3184 982.7304 0.177004 -348.980966 -348.972867 -348.971922 -349.013233 31.662 -1873.558014 -1886.251266 -1897.513170 -1740.307105 17661 gdb_17662 OC1(CCC1)C1CN1 3.79439 1.543430 1.471990 2.7831 70.92 -0.2340 0.0645 0.2985 955.6263 0.166040 -365.022379 -365.014438 -365.013494 -365.054506 30.612 -1750.940873 -1762.844091 -1773.513626 -1623.979487 17662 gdb_17663 OC1(CCC1)C1CO1 3.04301 1.942610 1.539820 1.5191 66.91 -0.2610 0.0707 0.3317 892.1353 0.153047 -384.901625 -384.893778 -384.892834 -384.933693 29.936 -1687.437589 -1698.511241 -1708.587780 -1567.176745 17663 gdb_17664 C1CC1C2(COC2)O 3.96855 1.493360 1.437000 0.7725 67.56 -0.2514 0.0612 0.3126 953.0774 0.153158 -384.898622 -384.890683 -384.889739 -384.931102 29.823 -1685.553180 -1696.569100 -1706.645640 -1565.550869 17664 gdb_17665 OC1(COC1)C1CN1 4.06682 1.508070 1.448450 2.1738 63.82 -0.2430 0.0527 0.2958 925.8513 0.142151 -400.939150 -400.931363 -400.930419 -400.971542 28.771 -1562.380693 -1572.602815 -1582.086358 -1448.700535 17665 gdb_17666 OC1(COC1)C1CO1 3.34782 1.798510 1.503440 1.9566 59.86 -0.2548 0.0609 0.3158 874.6311 0.128949 -420.817806 -420.809974 -420.809029 -420.850726 28.191 -1498.507180 -1507.812511 -1516.702431 -1391.895911 17666 gdb_17667 CC1(CC1O)C1CC1 3.94931 1.311930 1.283000 1.3200 75.33 -0.2405 0.0819 0.3225 1066.1737 0.175925 -348.972091 -348.963372 -348.962428 -349.005402 33.256 -1867.988871 -1880.293068 -1891.555599 -1735.393082 17667 gdb_17668 CC1(CC1O)C1CN1 3.85032 1.448230 1.266270 2.1258 71.28 -0.2381 0.0750 0.3131 1020.7466 0.164707 -365.013863 -365.005321 -365.004377 -365.046694 32.256 -1745.597006 -1757.123091 -1767.792627 -1619.077386 17668 gdb_17669 CC1(CC1O)C1CO1 3.86537 1.485730 1.288980 1.2213 67.85 -0.2549 0.0783 0.3332 992.7335 0.152037 -384.898957 -384.890535 -384.889590 -384.931534 31.445 -1685.763395 -1696.476229 -1706.552141 -1565.821953 17669 gdb_17670 CC1(CC1O)N1CC1 3.85278 1.509960 1.313090 0.9090 71.67 -0.2178 0.0774 0.2952 997.9099 0.163933 -365.007055 -364.998580 -364.997635 -365.039596 32.342 -1741.324925 -1752.893053 -1763.561961 -1614.623328 17670 gdb_17671 CC1CC1(C)C1CC1 3.66654 1.414960 1.232770 0.1635 82.19 -0.2459 0.0931 0.3390 1108.0551 0.199471 -313.050903 -313.041921 -313.040976 -313.084060 34.474 -2053.777344 -2067.694238 -2080.142134 -1907.969980 17671 gdb_17672 CC1CC1(C)C1CO1 3.85753 1.407360 1.232350 1.8670 75.05 -0.2558 0.0889 0.3448 1069.0984 0.175521 -348.973209 -348.964392 -348.963448 -349.006618 32.733 -1868.690427 -1880.933127 -1892.195659 -1736.156133 17672 gdb_17673 CC1CC1(C)N1CC1 3.88859 1.362620 1.332090 1.0469 79.74 -0.2244 0.0845 0.3090 1070.6883 0.187550 -329.083471 -329.074622 -329.073677 -329.116771 33.608 -1925.609885 -1938.721058 -1950.575958 -1786.269629 17673 gdb_17674 CC1CC1(O)C1CC1 3.98267 1.409810 1.252920 1.3036 75.23 -0.2419 0.0832 0.3251 1063.5975 0.175903 -348.977994 -348.969318 -348.968374 -349.010837 33.246 -1871.693057 -1884.024236 -1895.286768 -1738.803594 17674 gdb_17675 CC1CC1(O)C1CN1 4.20654 1.345820 1.299750 1.6840 72.02 -0.2326 0.0554 0.2880 1042.4224 0.164818 -365.018716 -365.010172 -365.009228 -365.051515 32.207 -1748.642307 -1760.167138 -1770.836673 -1622.102607 17675 gdb_17676 CC1CC1(O)C1CO1 4.24589 1.368810 1.328370 1.2603 68.71 -0.2428 0.0811 0.3239 1013.9272 0.152358 -384.904062 -384.895821 -384.894877 -384.936453 31.111 -1688.966829 -1699.793242 -1709.869781 -1568.908669 17676 gdb_17677 CC1NC1(C)C1CN1 3.80745 1.456940 1.252600 1.6084 75.01 -0.2411 0.0645 0.3056 1054.1962 0.176939 -345.135742 -345.126996 -345.126052 -345.168849 32.698 -1809.806237 -1822.092863 -1833.355395 -1676.722246 17677 gdb_17678 CC1NC1(C)C1CO1 3.78973 1.478450 1.264070 2.4695 71.59 -0.2450 0.0768 0.3218 1032.9276 0.164020 -365.017470 -365.008784 -365.007840 -365.050743 31.959 -1747.860431 -1759.296155 -1769.965691 -1621.618170 17678 gdb_17679 CC1OC1(C)C1CC1 3.83083 1.496620 1.267570 1.7252 75.13 -0.2577 0.0929 0.3506 1050.5975 0.175302 -348.984457 -348.975640 -348.974696 -349.017505 32.988 -1875.748648 -1887.991348 -1899.253880 -1742.987824 17679 gdb_17680 CC1OC1(C)C1CN1 3.87759 1.512730 1.280650 2.4125 71.32 -0.2409 0.0906 0.3315 1021.8764 0.164276 -365.024350 -365.015686 -365.014742 -365.057319 31.947 -1752.177693 -1763.627222 -1774.296758 -1625.744670 17680 gdb_17681 CC1OC1(C)C1CO1 3.34545 1.567470 1.379020 2.9467 67.73 -0.2520 0.0806 0.3326 988.0932 0.151174 -384.903762 -384.895111 -384.894167 -384.936900 31.335 -1688.778576 -1699.347710 -1709.424250 -1569.189166 17681 gdb_17682 CN1CC1(C)C1CC1 3.98457 1.341170 1.295750 1.0904 79.45 -0.2181 0.0845 0.3026 1083.0397 0.187680 -329.082968 -329.074147 -329.073203 -329.116028 33.571 -1925.294248 -1938.422992 -1950.278519 -1785.803390 17682 gdb_17683 CN1CC1(C)C1CO1 4.07752 1.367280 1.330680 2.2225 72.40 -0.2281 0.0855 0.3137 1030.8321 0.163661 -365.007296 -364.998653 -364.997709 -365.040435 31.845 -1741.476154 -1752.938861 -1763.608397 -1615.149808 17683 gdb_17684 OC1CC1(O)C1CC1 4.17377 1.425480 1.270740 2.2574 67.66 -0.2319 0.0648 0.2967 1006.0628 0.152541 -384.899702 -384.891515 -384.890570 -384.932055 31.662 -1686.230890 -1697.091188 -1707.167100 -1566.148885 17684 gdb_17685 OC1CC1(O)C1CN1 4.32864 1.394820 1.336480 3.3020 64.83 -0.2290 0.0562 0.2852 975.1186 0.141565 -400.943118 -400.935122 -400.934178 -400.975330 30.504 -1564.870649 -1574.961621 -1584.445165 -1451.077539 17685 gdb_17686 OC1CC1(O)C1CO1 4.41451 1.401110 1.336220 2.3748 61.17 -0.2358 0.0655 0.3013 955.9064 0.128933 -420.825487 -420.817736 -420.816792 -420.857380 29.496 -1503.327076 -1512.683236 -1521.573783 -1396.071356 17686 gdb_17687 C1CC1C12CC(C1)C2 4.53788 1.510530 1.466540 0.1863 79.20 -0.2645 0.0950 0.3595 963.1408 0.178917 -311.808153 -311.801103 -311.800159 -311.839644 28.411 -1901.792154 -1915.144290 -1926.406822 -1768.310322 17687 gdb_17688 C1CC1C12CC(C1)O2 4.67398 1.554510 1.513510 1.8302 71.93 -0.2295 0.0881 0.3176 915.2453 0.154165 -347.722728 -347.715751 -347.714807 -347.754268 27.508 -1711.853965 -1723.474176 -1733.550716 -1591.517819 17688 gdb_17689 C1CC1C12CN(C1)C2 4.73490 1.494440 1.452490 2.0131 75.17 -0.2257 0.0833 0.3090 949.5075 0.167411 -327.831377 -327.824430 -327.823486 -327.862862 27.545 -1767.761251 -1780.288841 -1790.958377 -1640.653028 17689 gdb_17690 C1CN1C12CC(C1)C2 4.60054 1.617010 1.561740 1.0820 76.11 -0.2287 0.0912 0.3199 906.6245 0.167122 -327.844608 -327.837763 -327.836819 -327.875787 27.488 -1776.063823 -1788.655419 -1799.324954 -1648.763582 17690 gdb_17691 C1CN1C12CN(C1)C2 4.79870 1.599630 1.546400 1.9633 72.29 -0.2297 0.0797 0.3094 893.1271 0.155553 -343.869134 -343.862375 -343.861431 -343.900327 26.649 -1642.849937 -1654.606319 -1664.682858 -1521.935856 17691 gdb_17692 C1NC1C12CC(C1)O2 4.78737 1.557200 1.517060 1.2872 68.48 -0.2316 0.0689 0.3005 895.2472 0.143060 -363.760843 -363.754016 -363.753072 -363.792251 26.511 -1587.167299 -1597.992457 -1607.476000 -1473.125696 17692 gdb_17693 C1OC1C12CC(C1)C2 4.72176 1.522780 1.487090 1.6904 72.11 -0.2610 0.0956 0.3566 919.7607 0.155069 -347.729220 -347.722418 -347.721474 -347.760563 26.606 -1715.927753 -1727.657779 -1737.734318 -1595.467988 17693 gdb_17694 C1OC1C12CC(C1)O2 4.86112 1.608170 1.560340 2.4904 64.90 -0.2400 0.0802 0.3202 862.6727 0.130246 -383.641314 -383.634605 -383.633660 -383.672611 25.688 -1524.432714 -1534.443365 -1543.333285 -1417.059022 17694 gdb_17695 C1OC1C12CN(C1)C2 4.93251 1.506030 1.472360 2.0435 68.09 -0.2306 0.0837 0.3143 906.1738 0.143504 -363.751383 -363.744674 -363.743730 -363.782760 25.770 -1581.231064 -1592.130268 -1601.613811 -1467.170008 17695 gdb_17696 CC12C3C1C1CC3C21 4.92801 1.974630 1.932890 0.2890 74.81 -0.2288 0.1005 0.3294 786.9354 0.155504 -310.601304 -310.595119 -310.594174 -310.631106 25.925 -1772.335165 -1784.452991 -1794.528903 -1651.164432 17696 gdb_17697 CC12C3C1C1CC3N21 4.98471 2.053460 2.021340 1.6534 70.99 -0.2179 0.0938 0.3117 753.6827 0.143918 -326.643194 -326.637105 -326.636161 -326.672948 25.074 -1650.017345 -1661.306232 -1670.789776 -1535.193866 17697 gdb_17698 CC12C3C1C1OC3C21 5.17264 1.987950 1.965040 1.9923 66.58 -0.2413 0.0835 0.3248 746.5370 0.131462 -346.522470 -346.516537 -346.515592 -346.552133 24.443 -1586.532887 -1597.031113 -1605.921033 -1478.389869 17698 gdb_17699 CC12C3C1N1CC3C21 5.05654 2.029630 1.979900 1.6500 70.85 -0.2140 0.0833 0.2973 759.4809 0.143871 -326.634109 -326.628040 -326.627096 -326.663852 25.049 -1644.316426 -1655.617863 -1665.101407 -1529.486044 17699 gdb_17700 CC12C3C4CC(C14)N23 5.08682 2.032950 1.991370 1.7237 70.96 -0.2210 0.0877 0.3087 757.8946 0.143772 -326.646202 -326.640117 -326.639173 -326.675940 25.111 -1651.904892 -1663.196289 -1672.679833 -1537.071373 17700 gdb_17701 OC12C3C1C1CC3C21 5.02189 2.016770 1.965290 1.2972 67.03 -0.2292 0.0781 0.3073 735.5973 0.132021 -346.522283 -346.516497 -346.515552 -346.551663 24.679 -1586.415543 -1597.006012 -1605.895932 -1478.094939 17701 gdb_17702 OC12C3C1C1OC3C21 5.27541 2.030950 1.999460 1.9514 59.01 -0.2398 0.0685 0.3083 695.3964 0.107869 -382.441763 -382.436215 -382.435270 -382.471018 23.242 -1399.555286 -1408.517369 -1416.221297 -1304.271181 17702 gdb_17703 OC12C3C1N1CC3C21 5.15479 2.075440 2.015790 0.2384 63.10 -0.2179 0.0709 0.2887 708.1332 0.120361 -362.554619 -362.548958 -362.548014 -362.583925 23.793 -1458.102503 -1467.882230 -1476.179782 -1356.112837 17703 gdb_17704 CC1C2C3C(C)C2C13 5.66426 1.432820 1.391280 0.0010 79.57 -0.2786 0.0958 0.3744 998.6975 0.177337 -311.800687 -311.793321 -311.792377 -311.831765 29.453 -1897.107172 -1910.261015 -1921.523547 -1763.366178 17704 gdb_17705 CC1C2C3C(C)N2C13 5.91961 1.463590 1.430350 1.6232 76.01 -0.2255 0.0830 0.3085 966.4694 0.165524 -327.834368 -327.827056 -327.826112 -327.865432 28.792 -1769.638131 -1781.936680 -1792.606215 -1642.265727 17705 gdb_17706 CC1C2C3C(O)C2C13 5.84792 1.440820 1.401810 1.6441 71.73 -0.2513 0.0724 0.3237 945.4759 0.153994 -347.726747 -347.719674 -347.718730 -347.757589 28.188 -1714.375923 -1725.935894 -1736.012434 -1593.601776 17706 gdb_17707 CC1C2C3C(O)C2N13 5.77517 1.532610 1.471740 2.1884 68.34 -0.2373 0.0785 0.3158 899.1250 0.142623 -363.761892 -363.755078 -363.754134 -363.792525 27.089 -1587.825556 -1598.658871 -1608.142415 -1473.297633 17707 gdb_17708 CC1C2C3C1C2N3C 5.87324 1.483170 1.442520 1.1736 76.00 -0.2087 0.0867 0.2954 956.6325 0.165401 -327.827070 -327.819850 -327.818906 -327.857986 28.735 -1765.058570 -1777.414850 -1788.084385 -1637.593295 17708 gdb_17709 CN1C2C3C(O)C2C13 6.06223 1.505180 1.468030 2.2419 68.58 -0.2099 0.0760 0.2859 900.2144 0.141992 -363.752163 -363.745221 -363.744276 -363.782852 27.454 -1581.720521 -1592.473515 -1601.956431 -1467.227739 17709 gdb_17710 CN1C2C3C1C2N3C 6.10074 1.536050 1.496990 1.1796 72.45 -0.2098 0.0739 0.2837 915.2058 0.153284 -343.852077 -343.844981 -343.844037 -343.882847 28.073 -1632.146516 -1643.691427 -1653.767967 -1510.966998 17710 gdb_17711 OC1C2C3C(O)C2C13 6.04834 1.448340 1.412330 0.2957 64.20 -0.2579 0.0634 0.3212 892.6179 0.130684 -383.652974 -383.646241 -383.645296 -383.683518 26.857 -1531.749469 -1541.745060 -1550.634980 -1423.903262 17711 gdb_17712 CC1C2C3C1C2C3=O 6.66913 1.470590 1.413630 3.4262 69.26 -0.2398 0.0090 0.2488 901.5797 0.130797 -346.550493 -346.543921 -346.542977 -346.581035 25.710 -1604.117572 -1614.214819 -1623.105367 -1496.526134 17712 gdb_17713 CC1C2C3N1C2C3=O 6.84325 1.511760 1.455710 3.6514 66.16 -0.2493 -0.0148 0.2345 870.3511 0.118683 -362.575774 -362.569251 -362.568307 -362.606275 25.160 -1471.377456 -1480.616271 -1488.913822 -1370.137664 17713 gdb_17714 CN1C2C3C1C2C3=O 6.96667 1.524870 1.462640 2.7197 65.57 -0.2236 0.0011 0.2247 861.1667 0.118629 -362.574107 -362.567679 -362.566734 -362.604449 25.101 -1470.331398 -1479.629826 -1487.926750 -1368.991832 17714 gdb_17715 OC1C2C3C1C2C3=O 6.86307 1.498580 1.441500 3.8752 62.15 -0.2431 0.0086 0.2517 844.3197 0.107319 -382.476628 -382.470325 -382.469381 -382.506956 24.437 -1421.433387 -1429.921701 -1437.626257 -1326.822600 17715 gdb_17716 C1C2C3C4C=CC13C24 4.77013 2.584060 2.116450 0.1029 72.44 -0.2168 0.0051 0.2218 679.6361 0.132659 -309.356927 -309.351724 -309.350780 -309.385681 23.002 -1619.329018 -1630.285952 -1639.176500 -1510.871617 17716 gdb_17717 C1C2C3C4C=CC13N24 4.88089 2.660170 2.180310 1.6314 68.56 -0.2194 -0.0080 0.2115 654.8624 0.120867 -325.395576 -325.390465 -325.389521 -325.424265 22.315 -1494.977442 -1505.102927 -1513.400478 -1392.856627 17717 gdb_17718 C1C2C3N4C=NC13C24 4.96878 2.730280 2.226180 1.7045 63.67 -0.2376 -0.0252 0.2125 629.2788 0.109146 -341.438739 -341.433758 -341.432814 -341.467377 21.306 -1373.458441 -1382.776322 -1390.480878 -1277.682998 17718 gdb_17719 C1N2C3C4C=CC13C24 4.95040 2.603300 2.138930 1.7476 68.41 -0.2250 -0.0045 0.2205 659.1838 0.120727 -325.383571 -325.378436 -325.377492 -325.412292 22.365 -1487.444196 -1497.554621 -1505.852173 -1385.343462 17719 gdb_17720 O1C2C3C4C=CC13C24 4.85500 2.668260 2.177740 1.9493 64.21 -0.2265 -0.0087 0.2178 637.7608 0.107967 -345.259760 -345.254705 -345.253761 -345.288426 22.041 -1422.022618 -1431.294691 -1438.999246 -1326.624935 17720 gdb_17721 C1C2C3C4CCC13C24 4.38031 2.459820 2.005780 0.2052 75.39 -0.2643 0.1014 0.3658 733.4262 0.157070 -310.590237 -310.584697 -310.583753 -310.619396 24.125 -1765.390522 -1777.913092 -1787.989632 -1643.816301 17721 gdb_17722 C1C2C3C4CCC13N24 4.47943 2.533910 2.068350 1.6060 71.67 -0.2267 0.0943 0.3210 707.0213 0.145238 -326.630253 -326.624787 -326.623843 -326.659357 23.507 -1641.896751 -1653.576576 -1663.060120 -1526.665391 17722 gdb_17723 C1C2C3C4COC13C24 4.51078 2.586030 2.099680 1.4072 67.64 -0.2297 0.0894 0.3191 683.3857 0.132703 -346.501197 -346.495897 -346.494953 -346.530168 22.841 -1573.183888 -1584.079327 -1592.969875 -1464.606634 17723 gdb_17724 C1C2C3C4OCC13C24 4.64559 2.495530 2.068400 1.6350 67.83 -0.2380 0.0897 0.3276 687.8001 0.133181 -346.505368 -346.500118 -346.499173 -346.534311 22.582 -1575.801228 -1586.728043 -1595.617963 -1467.206403 17724 gdb_17725 C1C2C3N4CCC13C24 4.48832 2.543770 2.055720 1.5410 71.33 -0.2163 0.0838 0.3001 706.0724 0.145269 -326.618617 -326.613185 -326.612240 -326.647687 23.444 -1634.595057 -1646.296217 -1655.779133 -1519.342361 17725 gdb_17726 C1CC23NC4C2N1C34 4.52289 2.586290 2.085380 1.4502 67.40 -0.2159 0.0589 0.2747 683.1408 0.133648 -342.645553 -342.640228 -342.639283 -342.674556 22.857 -1502.893468 -1513.772591 -1522.662511 -1393.976103 17726 gdb_17727 C1CC23OC4C2C1C34 4.43102 2.547230 2.063490 2.1211 67.06 -0.2286 0.0753 0.3039 689.8634 0.132493 -346.494962 -346.489574 -346.488629 -346.524028 23.160 -1569.271370 -1580.111588 -1589.001508 -1460.753728 17727 gdb_17728 C1CC23OC4C2N1C34 4.53794 2.624410 2.108790 1.2236 63.25 -0.2288 0.0508 0.2797 664.4964 0.120457 -362.518522 -362.513230 -362.512286 -362.547508 22.524 -1435.451310 -1445.462589 -1453.760140 -1333.260842 17728 gdb_17729 C1N2C3C4CCC13C24 4.52281 2.477940 2.024130 2.0236 71.36 -0.2208 0.0844 0.3052 713.1506 0.145207 -326.617093 -326.611620 -326.610676 -326.646229 23.499 -1633.638733 -1645.314165 -1654.797709 -1518.427453 17729 gdb_17730 C1N2C3C4COC13C24 4.66787 2.594620 2.114600 0.9899 63.87 -0.2397 0.0766 0.3163 664.3500 0.120822 -362.528393 -362.523164 -362.522220 -362.557340 22.177 -1441.645452 -1451.696263 -1459.993815 -1339.430511 17730 gdb_17731 C1N2C3C4OCC13C24 4.80649 2.512470 2.087830 1.5990 63.99 -0.2327 0.0745 0.3071 667.9070 0.121159 -362.529105 -362.523915 -362.522970 -362.558022 22.008 -1442.092238 -1452.167523 -1460.464447 -1339.858472 17731 gdb_17732 C1OC2C3C4OC13C24 4.70059 2.584630 2.127950 1.0519 59.76 -0.2373 0.0592 0.2964 645.2599 0.108401 -382.406252 -382.401130 -382.400186 -382.435117 21.702 -1377.271813 -1386.501216 -1394.205771 -1281.742981 17732 gdb_17733 C1CC11C2C3CC2C13 5.93576 1.673200 1.592710 0.0983 76.99 -0.2555 0.1057 0.3613 865.3214 0.154941 -310.570728 -310.564491 -310.563547 -310.600711 26.054 -1753.148449 -1765.233645 -1775.310185 -1632.091296 17733 gdb_17734 C1CC11C2C3CC2N13 6.05464 1.749880 1.666390 1.6335 73.38 -0.2327 0.0929 0.3256 825.9673 0.143131 -326.605349 -326.599218 -326.598273 -326.635214 25.371 -1626.269267 -1637.531799 -1647.014715 -1511.515441 17734 gdb_17735 C1CC11C2C3CN2C13 6.06836 1.711970 1.623970 1.6477 73.61 -0.2248 0.0862 0.3110 838.9354 0.143244 -326.600407 -326.594261 -326.593317 -326.630338 25.295 -1623.168118 -1634.421237 -1643.904780 -1508.455707 17735 gdb_17736 C1CC11C2C3OC2C13 6.20537 1.664800 1.596480 1.8417 68.44 -0.2311 0.0873 0.3184 828.0145 0.130523 -346.482096 -346.476052 -346.475108 -346.511981 24.866 -1561.197839 -1571.626411 -1580.516958 -1453.194127 17736 gdb_17737 C1NC11C2C3CN2C13 6.25061 1.725020 1.642410 2.6590 69.85 -0.2280 0.0785 0.3065 814.0718 0.132094 -342.641654 -342.635695 -342.634751 -342.671440 24.341 -1500.446810 -1510.928093 -1519.818640 -1392.020785 17737 gdb_17738 C1NC11C2C3OC2C13 6.39656 1.677930 1.614760 1.9375 64.66 -0.2316 0.0752 0.3068 802.7434 0.119432 -362.523887 -362.518026 -362.517082 -362.553634 23.907 -1438.817896 -1448.472122 -1456.769674 -1337.104962 17738 gdb_17739 C1OC11C2C3CC2C13 6.26193 1.694300 1.623810 1.8271 69.18 -0.2547 0.1017 0.3565 820.2544 0.131280 -346.497821 -346.491890 -346.490945 -346.527607 24.271 -1571.065418 -1581.564898 -1590.454818 -1462.999583 17739 gdb_17740 C1OC11C2C3CN2C13 6.40982 1.731620 1.654110 3.2711 65.88 -0.2353 0.0692 0.3045 795.2316 0.119436 -362.524232 -362.518395 -362.517451 -362.553944 23.542 -1439.034387 -1448.703673 -1457.001224 -1337.299490 17740 gdb_17741 C1OC11C2C3OC2C13 6.57005 1.685750 1.627680 1.8171 60.77 -0.2368 0.0799 0.3167 783.2097 0.106762 -382.407475 -382.401732 -382.400787 -382.437159 23.128 -1378.039257 -1386.878976 -1394.582904 -1283.024354 17741 gdb_17742 CC12CC3C1C1C2N31 3.88697 2.533580 2.109020 1.9188 70.15 -0.2229 0.0764 0.2992 719.2396 0.143636 -326.642737 -326.636721 -326.635777 -326.672337 25.149 -1649.730574 -1661.065269 -1670.548812 -1534.810458 17742 gdb_17743 CC12CC3C4C(C13)N24 3.81004 2.624390 2.143150 1.6468 70.30 -0.2237 0.0817 0.3054 712.3974 0.143584 -326.645276 -326.639259 -326.638315 -326.674862 25.205 -1651.323819 -1662.657887 -1672.141430 -1536.394918 17743 gdb_17744 CC12CC3C4C(C14)C23 3.76934 2.517940 2.069430 0.1229 74.03 -0.2347 0.0942 0.3289 741.3660 0.155268 -310.600649 -310.594535 -310.593590 -310.630282 26.060 -1771.924146 -1784.086526 -1794.162438 -1650.647364 17744 gdb_17745 CC12CC3C4C(C14)N23 3.88697 2.604490 2.136630 1.7056 70.19 -0.2191 0.0878 0.3069 712.5228 0.143687 -326.642328 -326.636322 -326.635378 -326.671898 25.191 -1649.473922 -1660.814893 -1670.298436 -1534.534981 17745 gdb_17746 CC12CC3C4C1N4C23 3.86186 2.549700 2.077740 1.9024 69.70 -0.2257 0.0762 0.3019 722.5637 0.143854 -326.645599 -326.639592 -326.638648 -326.675215 25.050 -1651.526504 -1662.866847 -1672.350391 -1536.616429 17746 gdb_17747 CC12CN3C4C(C14)C23 3.90444 2.549070 2.106050 1.7422 69.98 -0.2145 0.0803 0.2948 718.2891 0.143678 -326.633305 -326.627310 -326.626366 -326.662883 25.156 -1643.811909 -1655.159782 -1664.643325 -1528.877988 17747 gdb_17748 CC12OC3C4C(C14)C23 4.00345 2.552340 2.139930 1.6095 66.22 -0.2412 0.0903 0.3315 699.5839 0.131150 -346.526423 -346.520523 -346.519579 -346.555965 24.657 -1589.013430 -1599.532364 -1608.422911 -1480.794483 17748 gdb_17749 CC12OC3C4C1N4C23 4.10051 2.584810 2.146120 0.5370 62.16 -0.2444 0.0634 0.3077 681.2809 0.119589 -362.569063 -362.563275 -362.562331 -362.598579 23.666 -1467.166243 -1476.866277 -1485.163828 -1365.308354 17749 gdb_17750 OC12CC3C1C1C2N31 3.94400 2.603920 2.160910 1.1458 62.68 -0.2268 0.0629 0.2896 671.9665 0.119946 -362.565354 -362.559561 -362.558617 -362.594793 24.044 -1464.838812 -1474.535708 -1482.833260 -1362.932605 17750 gdb_17751 OC12CC3C4C(C14)C23 3.82792 2.587080 2.114290 1.2474 66.52 -0.2273 0.0760 0.3033 694.4021 0.131800 -346.525463 -346.519693 -346.518749 -346.554775 24.807 -1588.411022 -1599.011531 -1607.902079 -1480.047747 17751 gdb_17752 OC12CC3C4C1N4C23 3.92467 2.620500 2.122890 2.7586 62.30 -0.2258 0.0630 0.2887 675.7363 0.120327 -362.569190 -362.563535 -362.562591 -362.598469 23.803 -1467.245936 -1477.029429 -1485.326981 -1365.239328 17752 gdb_17753 OC12CN3C4C(C14)C23 3.95487 2.623850 2.153820 0.8041 62.60 -0.2177 0.0664 0.2841 671.2264 0.120270 -362.557541 -362.551920 -362.550975 -362.586769 23.831 -1459.936084 -1469.740912 -1478.037836 -1357.897473 17753 gdb_17754 CC12C3C4C(N14)C23O 2.96801 2.787090 1.896380 2.4806 64.02 -0.2051 0.0620 0.2671 741.0112 0.117655 -362.535612 -362.528842 -362.527898 -362.566070 26.641 -1446.175439 -1455.259259 -1463.556811 -1344.908664 17754 gdb_17755 CC12C3C4C1C2(C)N34 2.89240 2.734540 1.852560 1.9741 71.30 -0.2055 0.0741 0.2796 789.1869 0.141114 -326.615041 -326.607862 -326.606918 -326.645903 27.973 -1632.351084 -1642.955986 -1652.439530 -1518.222885 17755 gdb_17756 CC12C3C4C3C1(C)C24 2.89616 2.643970 1.816580 0.2696 75.29 -0.2122 0.0879 0.3001 812.4817 0.152698 -310.568814 -310.561543 -310.560599 -310.599675 28.913 -1751.947397 -1763.383749 -1773.460288 -1631.441196 17756 gdb_17757 CC12C3C4C3C1(C)N24 2.90650 2.794570 1.848350 1.7591 71.23 -0.2063 0.0762 0.2825 786.5039 0.141045 -326.617860 -326.610701 -326.609757 -326.648649 28.092 -1634.120032 -1644.737485 -1654.221028 -1519.946025 17757 gdb_17758 CC12C3C4C3C1(O)C24 3.00833 2.666110 1.859740 1.1020 67.95 -0.2155 0.0734 0.2889 764.2162 0.129180 -346.490719 -346.483814 -346.482869 -346.521242 27.634 -1566.608849 -1576.497136 -1585.387056 -1459.005488 17758 gdb_17759 CC12C3C4N3C1C24C 2.94834 2.678630 1.818550 2.2298 71.15 -0.2031 0.0696 0.2727 793.7099 0.141222 -326.611821 -326.604666 -326.603721 -326.642674 27.853 -1630.330505 -1640.950468 -1650.433384 -1516.196658 17759 gdb_17760 CC12C3C4N3C1C24O 3.07662 2.697380 1.866010 1.2363 63.81 -0.2061 0.0614 0.2675 744.5988 0.117767 -362.532633 -362.525880 -362.524936 -362.563106 26.492 -1444.306090 -1453.400578 -1461.698129 -1343.048728 17760 gdb_17761 OC12C3C4C3C1(O)C24 3.04267 2.736420 1.893460 2.2749 60.64 -0.2163 0.0657 0.2820 719.2579 0.105588 -382.409572 -382.403056 -382.402112 -382.439663 26.409 -1379.355143 -1387.709798 -1395.414354 -1284.595637 17761 gdb_17762 OC12C3C4N3C1C24O 3.12426 2.765700 1.904780 0.8787 56.50 -0.2088 0.0552 0.2640 698.8949 0.094251 -398.450588 -398.444263 -398.443319 -398.480592 25.175 -1256.488881 -1264.074210 -1271.185769 -1168.052155 17762 gdb_17763 C#CCC1C2CC1C2 5.31373 1.242560 1.199950 0.7147 77.85 -0.2574 0.0585 0.3160 1059.5011 0.154311 -310.580761 -310.573481 -310.572537 -310.612576 28.577 -1759.444247 -1770.874951 -1780.951491 -1639.536690 17763 gdb_17764 C#CCC1C2CC1O2 5.50210 1.234320 1.194650 1.6908 70.13 -0.2388 0.0507 0.2895 1027.7792 0.129521 -346.491624 -346.484404 -346.483460 -346.523556 27.617 -1567.176745 -1576.867366 -1585.757914 -1460.457544 17764 gdb_17765 C#CCN1C2CC1C2 5.41824 1.321050 1.277990 1.4430 74.94 -0.2206 0.0483 0.2689 1000.3711 0.141797 -326.604247 -326.597032 -326.596088 -326.636040 28.107 -1625.577752 -1636.160064 -1645.643608 -1512.033764 17765 gdb_17766 N#CCC1C2CC1C2 5.38107 1.242890 1.203910 4.0782 72.82 -0.3096 0.0380 0.3475 1032.7771 0.144137 -326.689822 -326.682927 -326.681982 -326.721475 26.430 -1679.276835 -1690.059950 -1699.542866 -1565.644995 17766 gdb_17767 N#CCC1C2CC1O2 5.57834 1.232840 1.197360 3.7212 65.26 -0.2543 0.0294 0.2837 1002.0066 0.119333 -362.599431 -362.592603 -362.591659 -362.631146 25.485 -1486.222436 -1495.269861 -1503.567412 -1385.744440 17767 gdb_17768 N#CCC1C2CN1C2 5.72361 1.243880 1.202200 3.1578 69.33 -0.2468 0.0293 0.2761 1013.4221 0.132444 -342.713061 -342.706247 -342.705303 -342.744747 25.675 -1545.255345 -1555.200108 -1564.090655 -1438.021587 17768 gdb_17769 N#CCN1C2CC1C2 5.53192 1.311690 1.270040 4.6154 69.93 -0.2407 0.0270 0.2676 980.3335 0.131523 -342.712395 -342.705551 -342.704607 -342.744031 26.019 -1544.837424 -1554.763362 -1563.653909 -1437.572291 17769 gdb_17770 N=COC1C2CC1C2 6.38403 1.196400 1.160860 3.2693 71.81 -0.2570 0.0238 0.2807 1065.2615 0.143255 -363.805745 -363.798627 -363.797683 -363.838101 26.538 -1615.343708 -1625.986261 -1635.469804 -1501.896983 17770 gdb_17771 N=COC1C2CC1O2 6.75743 1.171310 1.127920 1.5802 64.45 -0.2538 0.0160 0.2697 1047.3623 0.118468 -399.715282 -399.708253 -399.707308 -399.747656 25.562 -1422.244128 -1431.164796 -1439.461720 -1321.923637 17771 gdb_17772 O=CCC1C2CC1C2 5.28625 1.162130 1.155310 2.7009 73.05 -0.2477 -0.0197 0.2280 1089.1459 0.154177 -347.758513 -347.751213 -347.750269 -347.791088 27.371 -1734.309374 -1745.726900 -1755.803440 -1614.622700 17772 gdb_17773 O=CCC1C2CC1O2 5.46235 1.154110 1.145290 1.9049 65.64 -0.2448 -0.0278 0.2169 1058.1168 0.129436 -383.669357 -383.662135 -383.661191 -383.702020 26.409 -1542.029949 -1551.718688 -1560.609235 -1435.513434 17773 gdb_17774 O=CCC1C2CN1C2 5.88880 1.154130 1.135980 3.5207 69.70 -0.2353 -0.0223 0.2130 1075.2819 0.142529 -363.782547 -363.775306 -363.774362 -363.815235 26.634 -1600.786754 -1611.352123 -1620.835667 -1487.548363 17774 gdb_17775 O=CCN1C2CC1C2 5.86541 1.165630 1.139990 3.1308 70.01 -0.2312 -0.0214 0.2098 1073.2380 0.141553 -363.784858 -363.777600 -363.776656 -363.817253 27.054 -1602.236927 -1612.791629 -1622.275172 -1488.814676 17775 gdb_17776 O=CNC1C2CC1C2 5.42457 1.282930 1.182340 3.6983 71.10 -0.2466 0.0297 0.2764 1033.2358 0.143907 -363.834644 -363.827568 -363.826624 -363.867142 26.688 -1633.478091 -1644.146999 -1653.630542 -1520.120472 17776 gdb_17777 O=CNC1C2CC1O2 5.66487 1.270160 1.168690 4.3247 63.58 -0.2519 0.0195 0.2714 1005.4186 0.119012 -399.744010 -399.737006 -399.736062 -399.776560 25.737 -1440.271207 -1449.207563 -1457.505114 -1340.061157 17777 gdb_17778 O=COC1C2CC1C2 6.60884 1.165190 1.122070 3.9491 67.37 -0.2781 0.0083 0.2864 1063.2457 0.131030 -383.709001 -383.702064 -383.701119 -383.741347 25.559 -1566.906916 -1576.774495 -1585.664415 -1460.191480 17778 gdb_17779 O=COC1C2CC1O2 6.92140 1.151660 1.105800 1.9479 59.86 -0.2615 -0.0020 0.2595 1035.7355 0.106206 -419.618086 -419.611244 -419.610300 -419.650190 24.596 -1373.523702 -1381.673162 -1389.377717 -1279.771348 17779 gdb_17780 CC#CC1C2CC1C2 6.63374 1.055070 1.025170 0.2601 82.40 -0.2365 0.0527 0.2892 1216.5867 0.154214 -310.595791 -310.587969 -310.587025 -310.629392 28.715 -1768.875707 -1779.966302 -1790.042841 -1650.088881 17780 gdb_17781 CC#CC1C2CC1O2 6.92945 1.047030 1.013790 2.3331 74.24 -0.2356 0.0407 0.2763 1184.5715 0.129506 -346.506730 -346.499013 -346.498069 -346.540269 27.733 -1576.655896 -1586.034645 -1594.925193 -1470.945102 17781 gdb_17782 CC#CC1C2CN1C2 6.92726 1.069650 1.043340 1.7626 79.20 -0.2252 0.0328 0.2580 1185.2288 0.142456 -326.618558 -326.610803 -326.609859 -326.654128 27.956 -1634.558034 -1644.801490 -1654.285034 -1523.384147 17782 gdb_17783 CCCC1C2CC1C2 5.55641 1.023910 1.007000 0.1185 83.12 -0.2862 0.0933 0.3795 1293.9559 0.201597 -313.024183 -313.016099 -313.015154 -313.057132 31.150 -2037.010303 -2051.490701 -2063.938597 -1891.072418 17783 gdb_17784 CCCC1C2CC1O2 5.79367 1.012730 0.994700 2.0418 75.34 -0.2326 0.0821 0.3147 1264.6652 0.176905 -348.935935 -348.927923 -348.926979 -348.968933 30.194 -1845.300656 -1858.048501 -1869.311033 -1712.508457 17784 gdb_17785 CCOC1C2CC1C2 5.81114 1.146280 1.120910 0.9515 76.49 -0.2472 0.0969 0.3440 1164.5817 0.177515 -348.949280 -348.941452 -348.940508 -348.981986 29.608 -1853.674764 -1866.538071 -1877.800602 -1720.699331 17785 gdb_17786 CCOC1C2CC1O2 6.07138 1.127930 1.098660 1.9455 68.97 -0.2366 0.0772 0.3138 1141.2566 0.152806 -384.859738 -384.851973 -384.851029 -384.892540 28.633 -1661.153120 -1672.278227 -1682.354767 -1541.352867 17786 gdb_17787 COCC1C2CC1C2 5.77715 1.093150 1.075390 0.9617 76.79 -0.2501 0.0901 0.3402 1196.1581 0.177808 -348.936513 -348.928663 -348.927718 -348.969390 29.339 -1845.663356 -1858.512858 -1869.774762 -1712.795228 17787 gdb_17788 COCC1C2CC1O2 6.02214 1.084670 1.067720 2.7137 69.01 -0.2360 0.0807 0.3166 1163.0813 0.153097 -384.847433 -384.839663 -384.838719 -384.880350 28.376 -1653.431622 -1664.553591 -1674.630131 -1533.703532 17788 gdb_17789 COCC1C2CN1C2 6.13692 1.090290 1.064500 1.3751 73.20 -0.2286 0.0780 0.3066 1182.4658 0.166155 -364.960187 -364.952399 -364.951455 -364.993155 28.600 -1711.914833 -1723.914060 -1734.583596 -1585.481182 17789 gdb_17790 OCCC1C2CC1C2 5.72527 1.025410 1.008280 1.3187 75.79 -0.2625 0.0809 0.3433 1228.9303 0.178230 -348.944228 -348.936369 -348.935425 -348.976989 29.853 -1850.504588 -1863.348442 -1874.610974 -1717.563669 17790 gdb_17791 OCCC1C2CC1O2 5.97745 1.013700 0.995170 1.7578 68.11 -0.2354 0.0743 0.3097 1199.8091 0.153503 -384.855858 -384.848066 -384.847122 -384.888680 28.902 -1658.718385 -1669.826549 -1679.903089 -1538.930682 17791 gdb_17792 OCCC1C2CN1C2 5.83687 1.067700 1.057770 0.7585 72.26 -0.2267 0.0814 0.3081 1172.5928 0.166623 -364.969603 -364.961828 -364.960884 -365.002434 29.067 -1717.823458 -1729.830842 -1740.500378 -1591.303838 17792 gdb_17793 C1CC(C1)C2CCC2 5.24622 1.161930 1.013480 0.0001 82.51 -0.2697 0.0892 0.3589 1226.6488 0.202138 -313.051640 -313.043657 -313.042712 -313.084420 30.681 -2054.239818 -2068.783594 -2081.231490 -1908.195883 17793 gdb_17794 C1CC(C1)C1CCO1 4.66177 1.337860 1.296480 1.5850 74.71 -0.2414 0.0866 0.3280 1046.1667 0.178382 -348.976191 -348.968442 -348.967498 -349.008882 28.898 -1870.561658 -1883.474539 -1894.737070 -1737.576814 17794 gdb_17795 C1CC(C1)C2COC2 5.31936 1.186000 1.041540 1.9168 74.68 -0.2414 0.0814 0.3228 1161.0256 0.178305 -348.969708 -348.961802 -348.960858 -349.003389 28.844 -1866.493518 -1879.307879 -1890.570410 -1734.129907 17795 gdb_17796 C1CC(O1)C1CCO1 4.26087 1.583420 1.556470 1.0145 67.09 -0.2357 0.0833 0.3190 909.0961 0.154826 -384.899967 -384.892505 -384.891561 -384.932440 27.012 -1686.397180 -1697.712422 -1707.788961 -1566.390476 17796 gdb_17797 C1CC(O1)C1COC1 5.43664 1.270110 1.111020 2.5512 67.46 -0.2428 0.0771 0.3198 1075.0813 0.154595 -384.892405 -384.884719 -384.883775 -384.925781 27.107 -1681.651956 -1692.826637 -1702.903176 -1562.211893 17797 gdb_17798 C1CN(C1)C2COC2 5.57569 1.267120 1.103340 2.5256 72.11 -0.2199 0.0719 0.2919 1094.0108 0.166435 -365.006664 -364.998928 -364.997984 -365.039851 27.907 -1741.079569 -1753.111426 -1763.780962 -1614.783342 17798 gdb_17799 C1C(CO1)C2COC2 5.47152 1.216170 1.072510 0.0002 67.03 -0.2484 0.0649 0.3133 1092.8825 0.154516 -384.886824 -384.879003 -384.878059 -384.921274 26.986 -1678.149829 -1689.239795 -1699.316335 -1559.383710 17799 gdb_17800 CC(=O)C1C2CC1C2 4.34891 1.571920 1.387980 2.5356 72.57 -0.2373 -0.0137 0.2236 953.0993 0.153833 -347.771365 -347.763860 -347.762915 -347.803717 28.193 -1742.374120 -1753.663007 -1763.738919 -1622.547511 17800 gdb_17801 CC(=O)C1C2CC1O2 4.51449 1.554030 1.365660 1.8464 65.00 -0.2371 -0.0262 0.2109 925.9831 0.129059 -383.681615 -383.674196 -383.673252 -383.714021 27.254 -1549.721954 -1559.287074 -1568.177621 -1443.044169 17801 gdb_17802 CC(=O)C1C2CN1C2 4.34606 1.639780 1.457970 1.6989 68.76 -0.2406 -0.0220 0.2186 908.0073 0.141970 -363.794688 -363.787243 -363.786299 -363.827123 27.493 -1608.405341 -1618.842698 -1628.326242 -1495.008190 17802 gdb_17803 CC(=O)N1C2CC1C2 4.30301 1.672330 1.496250 3.5631 69.78 -0.2286 0.0187 0.2473 897.1898 0.141997 -363.821771 -363.814336 -363.813391 -363.853886 27.614 -1625.400167 -1635.843799 -1645.326715 -1511.802213 17803 gdb_17804 NC(=O)C1C2CC1C2 4.50272 1.597360 1.407080 3.3517 68.95 -0.2394 0.0259 0.2653 916.6306 0.143665 -363.842992 -363.835690 -363.834746 -363.875088 27.822 -1638.716536 -1649.243627 -1658.727170 -1525.106659 17804 gdb_17805 NC(=O)C1C2CC1O2 4.73872 1.572710 1.355460 2.9290 61.80 -0.2387 0.0114 0.2501 897.1036 0.118953 -399.753893 -399.746602 -399.745658 -399.786689 26.853 -1446.472878 -1455.229139 -1463.526691 -1346.417196 17805 gdb_17806 NC(=O)C1C2CN1C2 4.51185 1.670170 1.496820 2.3579 65.00 -0.2430 0.0276 0.2706 866.6455 0.132234 -379.869309 -379.862283 -379.861339 -379.900831 26.804 -1506.626519 -1516.437622 -1525.328169 -1399.033826 17806 gdb_17807 NC(=O)N1C2CC1C2 4.49521 1.716360 1.539730 3.2407 65.67 -0.2312 0.0434 0.2746 855.8210 0.132104 -379.886960 -379.880070 -379.879126 -379.918119 26.814 -1517.702680 -1527.599124 -1536.489672 -1409.882201 17807 gdb_17808 [O-]C(=O)C1C2CC1[NH2+]2 4.68018 1.601920 1.380820 12.8573 65.30 -0.1829 -0.0034 0.1795 882.6071 0.119684 -399.708212 -399.701486 -399.700542 -399.740212 25.276 -1417.807640 -1426.918443 -1435.215994 -1317.252460 17808 gdb_17809 [O-]C(=O)C1C2C[NH+]1C2 4.58178 1.700740 1.508480 10.3473 62.48 -0.1952 0.0126 0.2077 841.6760 0.120519 -399.712852 -399.706286 -399.705342 -399.744109 24.678 -1420.719282 -1429.930486 -1438.228038 -1319.697863 17809 gdb_17810 CC(C)C1C2CC1C2 3.84724 1.436910 1.299200 0.1026 82.43 -0.2876 0.0897 0.3773 1075.0447 0.201116 -313.025134 -313.017041 -313.016097 -313.057493 31.838 -2037.607064 -2052.081814 -2064.530338 -1891.298948 17810 gdb_17811 CC(C)C1C2CC1O2 3.96373 1.419760 1.288690 2.0497 74.71 -0.2327 0.0766 0.3094 1045.7106 0.176472 -348.936819 -348.928805 -348.927861 -348.969205 30.859 -1845.855374 -1858.601964 -1869.864496 -1712.679139 17811 gdb_17812 CC(O)C1C2CC1C2 4.01423 1.445610 1.316250 1.3615 75.58 -0.2607 0.0768 0.3375 1026.7949 0.177518 -348.949651 -348.941769 -348.940825 -348.981985 30.658 -1853.907570 -1866.736991 -1877.999523 -1720.698704 17812 gdb_17813 CC(O)C1C2CC1O2 4.11820 1.419220 1.298780 1.5142 67.66 -0.2349 0.0677 0.3026 1000.4965 0.152890 -384.861180 -384.853398 -384.852454 -384.893450 29.681 -1662.057988 -1673.172427 -1683.248967 -1541.923900 17813 gdb_17814 CC(O)C1C2CN1C2 4.16484 1.498160 1.357480 2.5418 71.90 -0.2384 0.0762 0.3145 985.5955 0.166479 -364.977017 -364.969430 -364.968485 -365.008987 29.455 -1722.475809 -1734.601166 -1745.270074 -1595.415905 17814 gdb_17815 CC1CC1C1CCC1 4.11124 1.237880 1.065840 0.1274 82.83 -0.2567 0.0873 0.3440 1203.7397 0.200996 -313.050873 -313.042373 -313.041429 -313.084104 32.390 -2053.758518 -2067.977872 -2080.426396 -1907.997590 17815 gdb_17816 CC1CC1C1CCO1 4.01327 1.467650 1.292370 1.6394 75.14 -0.2455 0.0799 0.3253 1035.4148 0.177394 -348.974472 -348.966254 -348.965310 -349.007496 30.508 -1869.482970 -1882.101549 -1893.364080 -1736.707086 17816 gdb_17817 CC1CC1C1COC1 4.33418 1.228090 1.064260 2.0429 74.99 -0.2409 0.0831 0.3240 1159.8223 0.177228 -348.968893 -348.960533 -348.959589 -349.002451 30.566 -1865.982098 -1878.511570 -1889.774101 -1733.541303 17817 gdb_17818 CC1CN1C1CCC1 4.19041 1.340720 1.134480 1.1583 79.77 -0.2195 0.0831 0.3027 1130.4494 0.188948 -329.087332 -329.078982 -329.078038 -329.120410 31.566 -1928.032698 -1941.456998 -1953.312525 -1788.553135 17818 gdb_17819 CC1CN1C1COC1 4.40466 1.334670 1.136230 2.8131 72.03 -0.2311 0.0768 0.3079 1085.9663 0.165160 -365.003936 -364.995729 -364.994785 -365.037365 29.740 -1739.367724 -1751.104025 -1761.773561 -1613.223355 17819 gdb_17820 CC1NC1C1CCO1 3.89102 1.575420 1.356850 2.2627 71.71 -0.2395 0.0710 0.3105 984.6983 0.166187 -365.016028 -365.007978 -365.007034 -365.048952 29.575 -1746.955563 -1758.790383 -1769.459918 -1620.494302 17820 gdb_17821 CC1OC1C1CCC1 4.45159 1.214500 1.073490 1.7937 75.79 -0.2552 0.0841 0.3393 1170.8759 0.176867 -348.978295 -348.969967 -348.969023 -349.011681 30.818 -1871.881937 -1884.431490 -1895.694021 -1739.333211 17821 gdb_17822 CC1OC1C1CCO1 3.94815 1.604610 1.379220 1.6129 68.02 -0.2479 0.0750 0.3229 958.9999 0.153285 -384.900161 -384.892162 -384.891217 -384.933180 28.865 -1686.518916 -1697.497186 -1707.573098 -1566.854832 17822 gdb_17823 CC1OC1C1COC1 4.74358 1.209620 1.078220 2.1262 68.03 -0.2488 0.0797 0.3286 1122.6915 0.152983 -384.895566 -384.887320 -384.886376 -384.929693 29.008 -1683.635512 -1694.458788 -1704.535327 -1564.666709 17823 gdb_17824 CN1CC1C1CCC1 4.34331 1.272220 1.094790 1.2559 79.64 -0.2194 0.0824 0.3018 1156.5337 0.189191 -329.082391 -329.074039 -329.073095 -329.115528 31.395 -1924.932176 -1938.355221 -1950.210748 -1785.489636 17824 gdb_17825 CN1CC1C1CCO1 4.56309 1.314490 1.134560 1.6442 72.41 -0.2233 0.0720 0.2953 1094.6800 0.165385 -365.003561 -364.995382 -364.994438 -365.036842 29.689 -1739.132408 -1750.886279 -1761.555815 -1612.895168 17825 gdb_17826 CN1CC1C1COC1 4.57268 1.265270 1.095460 1.7607 71.86 -0.2290 0.0769 0.3059 1111.7605 0.165403 -364.999739 -364.991518 -364.990573 -365.033251 29.574 -1736.734069 -1748.461585 -1759.130493 -1610.641783 17826 gdb_17827 OC1CC1C1CCC1 4.26947 1.259080 1.095530 1.3927 75.80 -0.2502 0.0810 0.3312 1141.4884 0.177436 -348.973643 -348.965470 -348.964526 -349.006584 31.096 -1868.962765 -1881.609582 -1892.872113 -1736.134798 17827 gdb_17828 OC1CC1C1CCO1 3.95825 1.610390 1.379980 3.3001 67.36 -0.2262 0.0668 0.2929 944.2220 0.154282 -384.899212 -384.891573 -384.890629 -384.931612 28.763 -1685.923410 -1697.127583 -1707.204123 -1565.870898 17828 gdb_17829 OC1CC1C1COC1 4.50434 1.254680 1.094700 3.2151 67.97 -0.2382 0.0744 0.3126 1095.2033 0.153650 -384.891849 -384.883795 -384.882850 -384.925207 29.268 -1681.303061 -1692.246818 -1702.322730 -1561.851703 17829 gdb_17830 CC(=O)C1C2CCC12 4.16680 1.606220 1.422510 2.5755 72.68 -0.2303 -0.0097 0.2206 947.7857 0.153578 -347.795859 -347.788103 -347.787158 -347.828430 29.074 -1757.744325 -1768.875707 -1778.951619 -1638.055141 17830 gdb_17831 CC(=O)C1C2CCN12 4.26103 1.650960 1.454900 1.8575 69.59 -0.2377 -0.0244 0.2133 915.8624 0.141852 -363.830823 -363.823213 -363.822269 -363.863201 28.238 -1631.080379 -1641.414197 -1650.897740 -1517.647459 17831 gdb_17832 CC(=O)C1C2COC12 4.29680 1.638960 1.463960 3.4383 65.74 -0.2319 -0.0126 0.2193 900.2696 0.129377 -383.708911 -383.701379 -383.700435 -383.741284 27.519 -1566.850440 -1576.344651 -1585.235199 -1460.151947 17832 gdb_17833 CC(=O)N1C2CCC12 4.85985 1.462160 1.220920 3.3746 70.62 -0.2330 0.0111 0.2441 1004.7767 0.141364 -363.846878 -363.838999 -363.838055 -363.879688 28.537 -1641.155036 -1651.320054 -1660.803597 -1527.993200 17833 gdb_17834 NC(=O)C1C2CCC12 4.21116 1.651750 1.451600 3.2820 68.95 -0.2342 0.0295 0.2637 906.0889 0.143356 -363.866652 -363.859045 -363.858101 -363.898862 28.743 -1653.563399 -1663.899099 -1673.382643 -1540.025058 17834 gdb_17835 NC(=O)C1C2CCN12 4.30437 1.702150 1.487570 2.4274 65.63 -0.2339 0.0120 0.2459 873.6059 0.131827 -379.902027 -379.894661 -379.893716 -379.933902 27.793 -1527.157358 -1536.755108 -1545.645028 -1419.786176 17835 gdb_17836 NC(=O)C1C2COC12 4.24078 1.721810 1.493650 3.1151 61.05 -0.2361 0.0273 0.2635 847.4247 0.119937 -399.783060 -399.776130 -399.775185 -399.814429 26.436 -1464.775433 -1473.758225 -1482.055149 -1363.824296 17836 gdb_17837 NC(=O)N1C2CCC12 5.15025 1.476210 1.248920 3.0395 66.07 -0.2311 0.0364 0.2674 965.4998 0.131419 -379.913049 -379.905693 -379.904749 -379.945010 27.817 -1534.073762 -1543.677788 -1552.568335 -1426.756546 17837 gdb_17838 [O-]C(=O)C1C2C[NH2+]C12 4.19301 1.763020 1.534000 6.5074 60.71 -0.2424 0.0231 0.2655 834.0340 0.120897 -399.785525 -399.779060 -399.778116 -399.816312 24.894 -1466.322243 -1475.596826 -1483.894378 -1365.005895 17838 gdb_17839 CC(C)C1C2CCC12 3.48131 1.496210 1.326400 0.2314 81.42 -0.2463 0.0862 0.3325 1065.4608 0.200614 -313.047556 -313.039074 -313.038130 -313.080372 32.805 -2051.677071 -2065.907720 -2078.356244 -1905.655727 17839 gdb_17840 CC(C)C1C2COC12 3.63415 1.518230 1.350150 1.5404 74.31 -0.2318 0.0782 0.3100 1019.0736 0.176498 -348.963053 -348.954803 -348.953858 -348.995791 31.223 -1862.317445 -1874.915943 -1886.177847 -1729.362093 17840 gdb_17841 CC(O)C1C2CCC12 3.60591 1.506130 1.347250 1.5655 74.40 -0.2442 0.0779 0.3221 1017.1013 0.176976 -348.972067 -348.963718 -348.962773 -349.005154 31.710 -1867.973811 -1880.510186 -1891.772090 -1735.237460 17841 gdb_17842 CC(O)C1C2CCN12 3.72846 1.564790 1.393810 1.6368 70.67 -0.2304 0.0728 0.3032 975.9575 0.165422 -365.009412 -365.001207 -365.000263 -365.042086 30.852 -1742.803964 -1754.541519 -1765.211055 -1616.185825 17842 gdb_17843 CC(O)C1C2COC12 3.88049 1.681690 1.499950 2.4817 67.20 -0.2416 0.0654 0.3070 912.4912 0.154015 -384.888542 -384.881020 -384.880075 -384.920266 29.188 -1679.227889 -1690.505481 -1700.581393 -1558.751181 17843 gdb_17844 C1CC2(C1)C1CC2C1 4.38209 1.812390 1.565150 0.1125 78.97 -0.2776 0.0955 0.3731 894.9607 0.179188 -311.807365 -311.800616 -311.799672 -311.838139 27.725 -1901.297677 -1914.838693 -1926.101225 -1767.365921 17844 gdb_17845 C1CC2(C1)C1CC2O1 4.55416 1.811090 1.561620 1.9049 71.57 -0.2306 0.0847 0.3153 863.8715 0.154498 -347.718879 -347.712202 -347.711257 -347.749671 26.753 -1709.438682 -1721.247147 -1731.323059 -1588.633160 17845 gdb_17846 C1CC2(O1)C1CC2C1 4.59254 1.895660 1.628800 1.5507 71.80 -0.2353 0.0984 0.3337 841.4653 0.155549 -347.736865 -347.730348 -347.729404 -347.767594 26.038 -1720.725059 -1732.633925 -1742.710465 -1599.880004 17846 gdb_17847 C1CC2(O1)C1CC2O1 4.80142 1.881390 1.616350 3.4295 64.54 -0.2359 0.0750 0.3109 814.2327 0.130681 -383.643221 -383.636785 -383.635841 -383.673914 25.079 -1525.629374 -1535.811335 -1544.701882 -1417.876666 17847 gdb_17848 O1CC2(C1)C1CC2C1 4.62416 1.797080 1.556040 1.9186 71.38 -0.2420 0.0779 0.3198 858.3303 0.155486 -347.725741 -347.719193 -347.718249 -347.756542 25.880 -1713.744649 -1725.634062 -1735.710602 -1592.944774 17848 gdb_17849 O1CC2(C1)C1CC2O1 4.82076 1.790310 1.547990 1.8710 64.11 -0.2432 0.0731 0.3162 828.7610 0.130758 -383.635809 -383.629324 -383.628380 -383.666676 24.911 -1520.978277 -1531.129490 -1540.020038 -1413.334756 17849 gdb_17850 C1C2CN1C21COC1 4.76286 1.856890 1.610270 2.4613 67.86 -0.2377 0.0694 0.3071 823.9647 0.143735 -363.752075 -363.745666 -363.744722 -363.782652 25.155 -1581.665300 -1592.752756 -1602.236300 -1467.102237 17850 gdb_17851 C1CC2(C1)C1CCC21 4.61634 1.577510 1.485650 0.1396 78.80 -0.2405 0.0925 0.3331 948.7305 0.178643 -311.827701 -311.820494 -311.819549 -311.859170 28.589 -1914.058700 -1927.312317 -1938.574221 -1780.563063 17851 gdb_17852 C1CC2(C1)C1COC21 4.86923 1.609330 1.503750 1.6257 71.79 -0.2273 0.0785 0.3058 903.0501 0.154708 -347.741927 -347.735008 -347.734064 -347.773097 26.969 -1723.901510 -1735.558117 -1745.634657 -1603.333186 17852 gdb_17853 C1CC2(O1)C1CCC21 4.90797 1.605200 1.522480 1.5136 71.45 -0.2203 0.0755 0.2958 902.0656 0.154725 -347.748563 -347.741569 -347.740625 -347.779901 27.061 -1728.065660 -1739.675204 -1749.751743 -1607.602757 17853 gdb_17854 C1CC2(O1)C1COC21 5.19619 1.630540 1.533850 1.4221 64.31 -0.2155 0.0578 0.2734 858.9989 0.130705 -383.660410 -383.653681 -383.652736 -383.691569 25.465 -1536.415626 -1546.413727 -1555.303647 -1428.955337 17854 gdb_17855 C1CC2C1C21COC1 4.86696 1.563680 1.478780 2.0734 71.25 -0.2401 0.0735 0.3137 911.5080 0.155000 -347.744650 -347.737703 -347.736759 -347.775893 26.740 -1725.610217 -1737.249254 -1747.325793 -1605.087701 17855 gdb_17856 C1CN2C1C21COC1 4.99353 1.622140 1.526360 2.2675 67.61 -0.2370 0.0678 0.3048 875.5635 0.143299 -363.784492 -363.777709 -363.776765 -363.815511 25.946 -1602.007259 -1612.860027 -1622.343571 -1487.721555 17856 gdb_17857 C1OC2C1C21COC1 5.17142 1.582090 1.487010 2.2141 64.22 -0.2367 0.0665 0.3032 869.8168 0.130965 -383.657125 -383.650426 -383.649481 -383.688253 25.146 -1534.354259 -1544.371185 -1553.261105 -1426.874517 17857 gdb_17858 CC1CC11C2CC1C2 4.05800 1.712870 1.499390 0.0963 80.03 -0.2568 0.0958 0.3526 938.7480 0.177901 -311.802139 -311.794828 -311.793884 -311.833301 29.404 -1898.018315 -1911.206671 -1922.469203 -1764.330032 17858 gdb_17859 CC1CC11C2CC1O2 4.20722 1.695340 1.483410 2.0227 72.49 -0.2300 0.0854 0.3154 911.4044 0.153290 -347.711145 -347.703924 -347.702979 -347.742330 28.381 -1704.585528 -1716.052627 -1726.128539 -1584.026616 17859 gdb_17860 CC1NC11C2CC1O2 4.43914 1.671540 1.482850 2.7041 69.00 -0.2341 0.0778 0.3120 897.3192 0.141895 -363.755734 -363.748669 -363.747724 -363.786797 27.598 -1583.961355 -1594.637166 -1604.120082 -1469.703262 17860 gdb_17861 CC1OC11C2CC1C2 4.40375 1.691570 1.519920 1.7358 72.45 -0.2518 0.1010 0.3528 904.8825 0.153988 -347.734813 -347.727758 -347.726814 -347.765794 27.868 -1719.437411 -1731.008677 -1741.085216 -1598.750487 17861 gdb_17862 CC1OC11C2CC1O2 4.58314 1.673520 1.503290 3.3210 65.12 -0.2422 0.0765 0.3187 878.4958 0.129198 -383.640529 -383.633565 -383.632621 -383.671527 26.857 -1523.940119 -1533.790756 -1542.681303 -1416.378802 17862 gdb_17863 CN1CC11C2CC1O2 4.32108 1.792390 1.557080 1.6252 69.12 -0.2351 0.0807 0.3158 863.0489 0.141602 -363.745546 -363.738514 -363.737570 -363.776501 27.412 -1577.568294 -1588.264812 -1597.748356 -1463.242429 17863 gdb_17864 OC1CC11C2CC1C2 4.18507 1.727490 1.516280 1.4920 72.63 -0.2439 0.0697 0.3136 889.0198 0.154369 -347.722365 -347.715346 -347.714401 -347.753281 28.128 -1711.626179 -1723.220035 -1733.295947 -1590.898467 17864 gdb_17865 OC1CC11C2CC1O2 4.31580 1.696450 1.486060 0.5565 65.13 -0.2279 0.0624 0.2903 866.8255 0.129330 -383.628618 -383.621465 -383.620520 -383.659912 27.441 -1516.465860 -1526.197897 -1535.087817 -1409.090285 17865 gdb_17866 OC1CC11C2CN1C2 4.29069 1.761590 1.544640 2.3368 68.99 -0.2364 0.0582 0.2946 861.3346 0.142121 -363.746264 -363.739084 -363.738139 -363.777529 27.781 -1578.018845 -1588.622492 -1598.105408 -1463.887508 17866 gdb_17867 O=C1C2CC1C=CC2 3.22129 2.184440 2.069570 2.8367 69.02 -0.2239 -0.0065 0.2174 757.9197 0.132778 -346.617241 -346.611044 -346.610100 -346.647303 25.001 -1646.002543 -1656.335106 -1665.225653 -1538.109900 17867 gdb_17868 O=C1C2CC1N=CN2 3.47705 2.252840 2.134910 4.2731 61.77 -0.2170 -0.0210 0.1960 706.7110 0.109698 -378.716397 -378.710350 -378.709406 -378.746335 23.825 -1411.015482 -1419.663811 -1427.368367 -1315.799777 17868 gdb_17869 O=C1C2CC1N=CO2 3.53213 2.276640 2.165280 2.7489 57.58 -0.2340 -0.0363 0.1977 687.7051 0.097348 -398.592367 -398.586552 -398.585608 -398.622206 22.482 -1345.456480 -1353.361838 -1360.473397 -1256.916215 17869 gdb_17870 O=C1C2CC=CC1N2 3.38920 2.173110 2.024950 1.7161 66.00 -0.2298 -0.0088 0.2210 744.2516 0.121330 -362.652784 -362.646670 -362.645726 -362.682842 24.344 -1519.701924 -1529.197390 -1537.494941 -1418.184145 17870 gdb_17871 O=C1C2CC=CC1O2 3.35843 2.219680 2.099020 2.2576 61.88 -0.2396 -0.0231 0.2165 721.8847 0.108380 -382.533576 -382.527559 -382.526615 -382.563574 23.649 -1457.168769 -1465.836551 -1473.541107 -1362.350904 17871 gdb_17872 O=C1C2CC1CCC2 3.10723 2.070390 1.925050 2.9895 70.57 -0.2293 -0.0073 0.2220 813.1604 0.156825 -347.824114 -347.817492 -347.816548 -347.854678 26.505 -1775.474592 -1787.317569 -1797.394109 -1654.525997 17872 gdb_17873 O=C1C2CC1COC2 3.35269 2.090900 1.973910 2.0687 64.16 -0.2390 -0.0152 0.2238 764.4206 0.132719 -383.741301 -383.734968 -383.734024 -383.771648 24.845 -1587.175456 -1597.422051 -1606.312598 -1479.205630 17873 gdb_17874 O=C1C2CC1OCC2 3.27865 2.117560 1.970090 3.2898 63.92 -0.2245 -0.0205 0.2040 769.0420 0.132419 -383.734168 -383.727729 -383.726785 -383.764617 25.203 -1582.699435 -1592.879513 -1601.770061 -1474.793615 17874 gdb_17875 O=C1C2CC1OCO2 3.48064 2.169660 2.029120 3.2227 56.96 -0.2309 -0.0335 0.1974 723.3151 0.108242 -419.648863 -419.642665 -419.641720 -419.679128 23.785 -1392.836547 -1401.390122 -1409.094050 -1297.930203 17875 gdb_17876 O=C1C2CCCC1N2 3.29571 2.057850 1.874640 1.8538 67.53 -0.2371 -0.0088 0.2283 799.8772 0.145382 -363.862577 -363.856018 -363.855074 -363.893192 25.864 -1651.006299 -1661.999630 -1671.483173 -1536.467082 17876 gdb_17877 O=C1C2CCCC1O2 3.26085 2.112730 1.949560 2.2259 63.44 -0.2480 -0.0209 0.2271 774.4859 0.132382 -383.744203 -383.737745 -383.736801 -383.774758 25.154 -1588.996488 -1599.164643 -1608.055191 -1481.157183 17877 gdb_17878 O=C1C2CNCC1O2 3.41575 2.117330 1.989080 1.9218 60.51 -0.2374 -0.0227 0.2147 746.0023 0.121345 -399.780678 -399.774419 -399.773475 -399.811012 24.368 -1463.280707 -1472.684557 -1480.982108 -1361.680097 17878 gdb_17879 O=C1C2COCC1N2 3.23280 2.133580 2.077840 2.1237 61.08 -0.2483 -0.0125 0.2358 742.9138 0.121271 -399.778742 -399.772524 -399.771580 -399.808996 24.224 -1462.065850 -1471.495427 -1479.792979 -1360.415039 17879 gdb_17880 O=C1C2COCC1O2 3.42606 2.137350 2.010930 0.7849 57.23 -0.2595 -0.0306 0.2289 729.8490 0.107912 -419.654669 -419.648286 -419.647342 -419.685536 23.614 -1396.479864 -1404.917350 -1412.621905 -1301.951281 17880 gdb_17881 CC1C2CC1C=CC2 3.63336 1.929640 1.726390 0.2211 78.89 -0.2282 0.0242 0.2524 873.5472 0.179782 -311.870820 -311.863926 -311.862982 -311.901264 28.599 -1941.116260 -1954.566288 -1965.828820 -1806.977426 17881 gdb_17882 CC1C2CC1N=CO2 3.92684 2.026650 1.836780 2.0576 66.90 -0.2430 0.0178 0.2608 794.0906 0.144767 -363.858162 -363.851683 -363.850739 -363.888395 25.919 -1648.235847 -1659.279378 -1668.762922 -1533.456921 17882 gdb_17883 CC1C2CC=CC1O2 2.82095 2.334540 2.169020 1.7523 70.87 -0.2321 0.0057 0.2379 781.8903 0.155664 -347.791965 -347.785268 -347.784324 -347.822322 27.194 -1755.300805 -1767.096719 -1777.173259 -1634.222316 17883 gdb_17884 OC1C2CC1C=CC2 3.73293 1.978750 1.754040 1.1292 71.75 -0.2290 0.0203 0.2494 820.6661 0.156344 -347.796480 -347.789897 -347.788953 -347.826635 27.320 -1758.134008 -1770.001459 -1780.077998 -1636.928763 17884 gdb_17885 OC1C2CC1N=CO2 4.05197 2.082910 1.867700 2.4472 59.77 -0.2440 0.0133 0.2572 741.5895 0.121192 -399.781250 -399.775078 -399.774134 -399.811154 24.690 -1463.639642 -1473.098085 -1481.395637 -1361.769204 17885 gdb_17886 OC1C2CC=CC1O2 2.83386 2.456050 2.263730 1.5795 63.66 -0.2422 -0.0081 0.2341 727.7763 0.132563 -383.721571 -383.715354 -383.714410 -383.751482 25.528 -1574.794704 -1585.114089 -1594.004637 -1466.551284 17886 gdb_17887 CC1C2CC1CCC2 3.46053 1.833840 1.620510 0.0778 80.68 -0.2678 0.0845 0.3523 935.0977 0.203814 -313.077874 -313.070587 -313.069643 -313.108771 30.030 -2070.701889 -2085.682411 -2098.130935 -1923.476355 17887 gdb_17888 CC1C2CC1COC2 3.70902 1.852140 1.663070 1.3956 74.07 -0.2449 0.0895 0.3344 884.7420 0.179527 -348.996132 -348.989029 -348.988085 -349.026984 28.494 -1883.074815 -1896.393066 -1907.655598 -1748.935981 17888 gdb_17889 CC1C2CC1OCC2 3.62657 1.885920 1.676580 1.3999 73.79 -0.2316 0.0868 0.3184 884.4176 0.179614 -348.994647 -348.987562 -348.986618 -349.025420 28.673 -1882.142964 -1895.472511 -1906.735042 -1747.954557 17889 gdb_17890 CC1C2CC1OCO2 3.83790 1.934410 1.737220 1.6002 66.63 -0.2417 0.0893 0.3310 834.1901 0.155575 -384.915691 -384.908868 -384.907923 -384.946277 27.213 -1696.264131 -1707.980352 -1718.056264 -1575.073318 17890 gdb_17891 CC1C2CCCC1O2 2.75161 2.132260 2.070840 1.7161 72.76 -0.2340 0.0786 0.3126 837.5491 0.180032 -349.001723 -348.994611 -348.993667 -349.032712 28.517 -1886.583218 -1899.895822 -1911.158353 -1752.530353 17891 gdb_17892 CC1C2CN1CCO2 3.71865 1.957210 1.727230 0.2132 70.41 -0.2088 0.0809 0.2897 850.9924 0.167813 -365.022516 -365.015537 -365.014593 -365.053242 27.920 -1751.026841 -1763.533723 -1774.203259 -1623.186315 17892 gdb_17893 CC1C2COCC1O2 2.72411 2.384380 2.141580 1.4215 66.47 -0.2335 0.0828 0.3163 780.5729 0.155593 -384.919946 -384.913078 -384.912134 -384.950598 27.064 -1698.934182 -1710.622164 -1720.698704 -1577.784784 17893 gdb_17894 CN1C2CC1COC2 3.76752 1.949740 1.756050 1.7673 71.09 -0.2087 0.0841 0.2928 842.7129 0.167655 -365.027315 -365.020373 -365.019429 -365.057971 27.762 -1754.038257 -1766.568357 -1777.237892 -1626.153805 17894 gdb_17895 OC1C2CC1CCC2 3.52660 1.852550 1.639150 1.6157 73.17 -0.2424 0.0727 0.3152 885.6097 0.180112 -349.001442 -348.994325 -348.993381 -349.032232 29.014 -1886.406888 -1899.716354 -1910.978886 -1752.229149 17895 gdb_17896 OC1C2CC1COC2 3.83046 1.890300 1.685110 1.4842 66.90 -0.2499 0.0776 0.3275 831.4800 0.156035 -384.920808 -384.914014 -384.913070 -384.951347 27.251 -1699.475095 -1711.209513 -1721.286052 -1578.254788 17896 gdb_17897 OC1C2CC1OCC2 3.73873 1.928820 1.701630 0.2344 66.55 -0.2294 0.0756 0.3051 830.6762 0.156194 -384.919268 -384.912515 -384.911571 -384.949702 27.381 -1698.508731 -1710.268877 -1720.345416 -1577.222536 17897 gdb_17898 OC1C2CC1OCO2 3.95238 1.986410 1.769110 1.4043 59.38 -0.2425 0.0675 0.3100 779.5469 0.132156 -420.839796 -420.833305 -420.832361 -420.870018 25.918 -1512.306103 -1522.452923 -1531.343471 -1404.001814 17898 gdb_17899 OC1C2CCCC1O2 2.80738 2.223600 2.151810 1.9421 65.96 -0.2362 0.0650 0.3013 783.1252 0.156316 -384.929968 -384.923093 -384.922149 -384.960670 27.380 -1705.223077 -1716.906667 -1726.983207 -1584.105055 17899 gdb_17900 OC1C2COCC1N2 2.82986 2.322280 2.169620 3.4818 63.54 -0.2273 0.0611 0.2885 755.7439 0.144532 -400.958417 -400.951502 -400.950558 -400.989456 26.644 -1574.470909 -1585.240219 -1594.723762 -1459.941732 17900 gdb_17901 OC1C2COCC1O2 2.77090 2.448900 2.207720 2.4703 59.85 -0.2336 0.0587 0.2923 734.4998 0.131581 -420.843231 -420.836341 -420.835397 -420.874179 26.073 -1514.461596 -1524.358040 -1533.248588 -1406.612879 17901 gdb_17902 O=C1C2C=CC1C=C2 3.13670 2.576470 2.334290 2.4327 66.04 -0.2472 -0.0037 0.2435 682.0412 0.109085 -345.415584 -345.409913 -345.408969 -345.445026 23.383 -1519.803580 -1528.689108 -1536.393663 -1424.892844 17902 gdb_17903 O=C1C2CCC1C=C2 2.96148 2.420000 2.226320 2.7441 68.21 -0.2371 -0.0006 0.2366 733.3819 0.133385 -346.630064 -346.623973 -346.623029 -346.660032 24.638 -1654.049091 -1664.448170 -1673.338717 -1546.097462 17903 gdb_17904 O=C1C2COC1C=C2 3.10522 2.492130 2.270440 2.5798 61.58 -0.2314 -0.0157 0.2158 691.1377 0.109075 -382.542998 -382.537155 -382.536211 -382.572762 23.194 -1463.081159 -1471.858128 -1479.562683 -1368.116457 17904 gdb_17905 O=C1C2CCC1CC2 2.76187 2.296290 2.126060 2.8325 69.79 -0.2282 -0.0060 0.2223 786.7764 0.157572 -347.842982 -347.836501 -347.835557 -347.873518 25.918 -1787.314432 -1799.245888 -1809.322428 -1666.348267 17905 gdb_17906 O=C1C2CCC1OC2 2.90133 2.355470 2.170610 2.5603 63.17 -0.2286 -0.0221 0.2065 743.0305 0.133041 -383.757604 -383.751301 -383.750357 -383.788012 24.627 -1597.405736 -1607.671155 -1616.561703 -1489.474188 17906 gdb_17907 O=C1C2CNC1CN2 2.91730 2.370810 2.179950 2.5171 63.34 -0.2144 -0.0163 0.1981 737.6831 0.134485 -379.913255 -379.906920 -379.905976 -379.943642 24.903 -1534.203029 -1544.447741 -1553.338289 -1425.898113 17907 gdb_17908 O=C1C2COC1CN2 2.97561 2.395120 2.193360 1.7274 59.98 -0.2179 -0.0248 0.1931 719.2662 0.121741 -399.791874 -399.785703 -399.784759 -399.822126 24.011 -1470.306298 -1479.765368 -1488.062920 -1368.654232 17908 gdb_17909 O=C1C2COC1CO2 3.04300 2.417900 2.215220 1.4354 56.54 -0.2340 -0.0355 0.1985 700.6662 0.108721 -419.669096 -419.663040 -419.662096 -419.699271 23.220 -1405.532936 -1414.175618 -1421.880173 -1310.570117 17909 gdb_17910 O=C1C2COC1OC2 3.04863 2.431370 2.226700 2.6540 56.17 -0.2377 -0.0312 0.2065 698.5905 0.109304 -419.679793 -419.673850 -419.672906 -419.709865 22.881 -1412.245400 -1420.958990 -1428.663545 -1317.217947 17910 gdb_17911 CC1C2C=CC1C=C2 3.33351 2.260530 2.142390 0.0474 74.66 -0.2182 -0.0008 0.2175 769.9875 0.156062 -310.659142 -310.652791 -310.651847 -310.688972 26.999 -1808.629030 -1820.642690 -1830.719229 -1687.475867 17911 gdb_17912 OC1C2C=CC1C=C2 3.37648 2.339140 2.212790 1.4585 67.83 -0.2322 -0.0085 0.2237 718.4626 0.133054 -346.591440 -346.585586 -346.584642 -346.620841 25.253 -1629.812183 -1640.359982 -1649.250529 -1521.504757 17912 gdb_17913 CC1C2CCC1C=C2 3.13184 2.166930 2.082180 0.1925 77.78 -0.2316 0.0263 0.2579 814.2747 0.180402 -311.884230 -311.877521 -311.876577 -311.914470 28.187 -1949.531156 -1963.097273 -1974.359805 -1815.264310 17913 gdb_17914 CC1C2COC1C=C2 3.33248 2.227230 2.136020 1.4816 70.75 -0.2368 0.0111 0.2480 768.9292 0.156234 -347.803327 -347.796815 -347.795871 -347.833498 26.720 -1762.430563 -1774.342566 -1784.419105 -1641.235357 17914 gdb_17915 OC1C2CCC1C=C2 3.16323 2.232590 2.138050 1.5664 70.55 -0.2403 0.0201 0.2604 764.9042 0.156844 -347.812246 -347.805751 -347.804806 -347.842320 27.042 -1768.027315 -1779.949986 -1790.025898 -1646.771241 17915 gdb_17916 OC1C2COC1C=C2 3.39729 2.300460 2.213600 1.4634 63.57 -0.2447 0.0029 0.2476 716.5156 0.133224 -383.732997 -383.726997 -383.726053 -383.762651 25.046 -1581.964622 -1592.420177 -1601.310724 -1473.559932 17916 gdb_17917 CC1C2CCC1CC2 2.90563 2.056750 1.982830 0.1017 79.83 -0.2827 0.0761 0.3588 873.2983 0.204491 -313.101309 -313.094204 -313.093260 -313.132049 29.505 -2085.407562 -2100.502291 -2112.950815 -1938.083509 17917 gdb_17918 CC1C2CCC1OC2 3.03633 2.122860 2.026220 1.6466 72.93 -0.2336 0.0792 0.3128 826.1629 0.180369 -349.021992 -349.015131 -349.014187 -349.052545 28.033 -1899.302198 -1912.772306 -1924.034838 -1764.975739 17918 gdb_17919 CC1C2COC1CO2 3.22495 2.179910 2.077980 1.4095 66.10 -0.2414 0.0868 0.3283 780.4041 0.156200 -384.941512 -384.934859 -384.933915 -384.971961 26.560 -1712.467041 -1724.289938 -1734.366478 -1591.190259 17919 gdb_17920 CC1C2COC1OC2 3.22372 2.186530 2.084950 2.4928 65.75 -0.2472 0.0841 0.3314 779.6342 0.156524 -384.949535 -384.942932 -384.941988 -384.979973 26.345 -1717.501546 -1729.355818 -1739.432358 -1596.217861 17920 gdb_17921 OC1C2CCC1CC2 2.94773 2.104750 2.029310 1.5358 72.25 -0.2475 0.0625 0.3100 823.7608 0.180852 -349.026676 -349.019727 -349.018783 -349.057325 28.470 -1902.241450 -1915.656338 -1926.918869 -1767.975232 17921 gdb_17922 OC1C2CCC1OC2 3.11501 2.179000 2.099480 0.9586 65.81 -0.2349 0.0658 0.3007 773.1923 0.156820 -384.947041 -384.940430 -384.939486 -384.977366 26.834 -1715.936538 -1727.785791 -1737.862330 -1594.581945 17922 gdb_17923 OC1C2COC1CO2 3.27433 2.239900 2.139250 2.0410 59.13 -0.2428 0.0612 0.3041 731.5730 0.132496 -420.862928 -420.856524 -420.855580 -420.893123 25.407 -1526.821641 -1537.023055 -1545.913602 -1418.500410 17923 gdb_17924 OC1C2COC1OC2 3.30319 2.245160 2.154830 1.6715 58.32 -0.2510 0.0778 0.3288 727.3522 0.133328 -420.874571 -420.868419 -420.867475 -420.904546 24.859 -1534.127728 -1544.487274 -1553.377822 -1425.668445 17924 gdb_17925 CC12C3CC1CC2C3 2.74886 2.286690 2.286300 0.3286 77.92 -0.2500 0.0868 0.3369 808.7068 0.179038 -311.838802 -311.831965 -311.831021 -311.869170 28.294 -1921.024677 -1934.510473 -1945.773005 -1786.838153 17925 gdb_17926 CC12C3CC1OC2C3 2.88844 2.328810 2.322190 1.8855 70.76 -0.2340 0.0781 0.3121 767.6264 0.154992 -347.762228 -347.755627 -347.754683 -347.792484 26.783 -1736.640570 -1748.496725 -1758.573265 -1615.498703 17926 gdb_17927 CC12C3CN1CC2O3 2.99073 2.414450 2.380850 0.9827 67.17 -0.2104 0.0635 0.2739 736.8133 0.143259 -363.793966 -363.787517 -363.786573 -363.824098 25.938 -1607.952279 -1619.014636 -1628.498179 -1493.109975 17927 gdb_17928 OC12C3CC1CC2C3 2.77500 2.344230 2.343740 1.2110 70.39 -0.2302 0.0747 0.3049 762.0581 0.155449 -347.762379 -347.755828 -347.754884 -347.792482 27.171 -1736.735324 -1748.622854 -1758.699394 -1615.497448 17928 gdb_17929 OC12C3CC1OC2C3 2.91695 2.387970 2.382940 0.8521 63.38 -0.2416 0.0629 0.3045 720.8017 0.131526 -383.685112 -383.678877 -383.677933 -383.714995 25.529 -1551.916353 -1562.224444 -1571.114991 -1443.655363 17929 gdb_17930 CC12C3CC1=CCC23 3.15374 2.436980 1.982460 0.8432 78.67 -0.2054 -0.0276 0.1778 787.3363 0.154341 -310.573490 -310.566737 -310.565793 -310.603824 27.461 -1754.881629 -1766.643030 -1776.719570 -1634.044731 17930 gdb_17931 CC12C3CC=C1CN23 3.36068 2.422400 2.017850 0.7808 75.25 -0.2068 -0.0340 0.1728 762.5260 0.142514 -326.610451 -326.603766 -326.602822 -326.640718 26.882 -1629.470818 -1640.385710 -1649.869253 -1514.969251 17931 gdb_17932 CC12C3CN=C1OC23 3.30655 2.489020 2.025090 3.8759 65.69 -0.2154 -0.0545 0.1608 732.4331 0.117532 -362.525854 -362.519212 -362.518268 -362.556224 25.938 -1440.052206 -1449.216348 -1457.513899 -1338.730211 17932 gdb_17933 NC12C3CN=C1OC23 3.36348 2.528530 2.021150 3.2135 62.10 -0.2083 -0.0562 0.1521 707.6134 0.106709 -378.568780 -378.562351 -378.561407 -378.598834 25.593 -1318.384486 -1326.793107 -1334.497662 -1223.241572 17933 gdb_17934 OC12C3CC1=CCC23 3.16726 2.520700 2.018290 1.2579 71.27 -0.2108 -0.0369 0.1739 740.6563 0.130709 -346.493152 -346.486722 -346.485777 -346.523136 26.329 -1568.135578 -1578.321932 -1587.211852 -1460.193990 17934 gdb_17935 OC12C3CN=C1NC23 3.28473 2.568570 2.018420 3.2194 62.89 -0.2197 -0.0591 0.1605 704.4072 0.106821 -378.565421 -378.559149 -378.558205 -378.595319 25.182 -1316.276684 -1324.783823 -1332.488379 -1221.035878 17935 gdb_17936 OC12C3CN=C1OC23 3.33570 2.577090 2.037400 2.9472 58.62 -0.2177 -0.0620 0.1557 687.8951 0.093877 -398.444202 -398.437940 -398.436996 -398.474113 24.814 -1252.481609 -1260.106470 -1267.218030 -1163.986524 17936 gdb_17937 CC12C3CC1C=CC23 3.27396 2.316050 2.089760 0.5465 75.62 -0.2162 0.0214 0.2377 776.6948 0.155630 -310.646914 -310.640405 -310.639461 -310.677010 26.933 -1800.955850 -1812.870363 -1822.946903 -1679.969605 17937 gdb_17938 CC12C3OC1C=CC23 3.41823 2.363210 2.117960 1.7388 68.27 -0.2225 0.0024 0.2249 738.5237 0.131234 -346.561722 -346.555395 -346.554450 -346.591732 25.694 -1611.163870 -1621.414858 -1630.304778 -1503.238598 17938 gdb_17939 OC12C3CC1C=CC23 3.34762 2.362890 2.121420 0.8625 68.30 -0.2200 0.0186 0.2386 730.1648 0.132161 -346.569425 -346.563318 -346.562373 -346.599087 25.689 -1615.997572 -1626.386611 -1635.276531 -1507.853926 17939 gdb_17940 OC12C3NC1C=CC23 3.44607 2.397250 2.134640 1.9203 65.41 -0.2199 0.0075 0.2274 708.0673 0.120668 -362.610707 -362.604696 -362.603752 -362.640294 25.107 -1493.298228 -1502.858327 -1511.155879 -1391.484892 17940 gdb_17941 OC12C3OC1C=CC23 3.48771 2.418500 2.145890 2.2170 61.23 -0.2295 -0.0028 0.2267 692.4907 0.107683 -382.483028 -382.477086 -382.476142 -382.512600 24.513 -1425.449444 -1434.164289 -1441.868845 -1330.364261 17941 gdb_17942 CC12C3CC1CCC23 3.06526 2.171770 2.018080 0.3331 77.64 -0.2389 0.0903 0.3293 831.2607 0.179671 -311.861715 -311.854806 -311.853861 -311.892262 28.312 -1935.402791 -1948.843406 -1960.105310 -1801.328590 17942 gdb_17943 CC12C3CC1COC23 3.19032 2.252040 2.066670 1.7372 70.51 -0.2219 0.0950 0.3169 784.4065 0.155544 -347.778847 -347.772180 -347.771236 -347.809248 26.774 -1747.069142 -1758.883882 -1768.960421 -1626.018264 17943 gdb_17944 CC12C3CC1OCC23 3.19594 2.241490 2.058910 1.6640 70.57 -0.2326 0.0933 0.3259 786.4631 0.155689 -347.781485 -347.774824 -347.773880 -347.811888 26.751 -1748.724511 -1760.543015 -1770.619555 -1627.674887 17944 gdb_17945 CC12C3CCC1OC23 3.22185 2.202170 2.057020 1.8233 70.20 -0.2197 0.0895 0.3092 790.9168 0.155444 -347.778944 -347.772233 -347.771289 -347.809421 26.896 -1747.130011 -1758.917140 -1768.993679 -1626.126823 17945 gdb_17946 CC12C3COC1CN23 3.39504 2.222770 2.101090 0.8347 66.77 -0.2290 0.0897 0.3187 762.3250 0.143872 -363.818953 -363.812413 -363.811469 -363.849254 25.994 -1623.631847 -1634.637100 -1644.120643 -1508.895591 17946 gdb_17947 CC12C3OC1COC23 3.33693 2.288420 2.093220 2.3816 63.21 -0.2149 0.0733 0.2882 746.8404 0.131174 -383.690675 -383.684217 -383.683272 -383.720999 25.355 -1555.407186 -1565.575342 -1574.465262 -1447.422927 17947 gdb_17948 OC12C3CC1CCC23 3.12780 2.211990 2.048530 1.3291 70.02 -0.2360 0.0760 0.3119 783.9764 0.156043 -347.782091 -347.775503 -347.774559 -347.812299 27.194 -1749.104781 -1760.969094 -1771.045634 -1627.932794 17948 gdb_17949 OC12C3CC1COC23 3.25492 2.296310 2.099680 1.0367 62.99 -0.2213 0.0703 0.2916 737.2545 0.131864 -383.698610 -383.692257 -383.691313 -383.728680 25.670 -1560.386470 -1570.620514 -1579.511062 -1452.242824 17949 gdb_17950 OC12C3CC1OCC23 3.26602 2.282450 2.090700 1.1459 62.98 -0.2270 0.0735 0.3006 739.3998 0.132058 -383.701023 -383.694711 -383.693767 -383.731043 25.603 -1561.900649 -1572.160421 -1581.050969 -1453.725627 17950 gdb_17951 OC12C3CCC1OC23 3.24822 2.266990 2.097530 0.8729 62.81 -0.2215 0.0701 0.2916 742.4748 0.131979 -383.699110 -383.692827 -383.691883 -383.729121 25.605 -1560.700224 -1570.978194 -1579.868742 -1452.519555 17951 gdb_17952 OC12C3NC1COC23 3.35934 2.316920 2.127420 1.6578 59.45 -0.2086 0.0665 0.2751 714.0016 0.120582 -399.735587 -399.729413 -399.728469 -399.765520 24.804 -1434.985699 -1444.442887 -1452.740438 -1333.133458 17952 gdb_17953 OC12C3OC1COC23 3.39180 2.341310 2.127190 2.1787 55.90 -0.2197 0.0604 0.2801 699.7462 0.107495 -419.609618 -419.603505 -419.602561 -419.639548 24.224 -1368.209956 -1376.816869 -1384.521425 -1273.093397 17953 gdb_17954 C1=CC=CC=CC=C1 2.69470 2.694690 1.505880 0.0000 80.60 -0.2046 -0.0464 0.1583 845.6884 0.132277 -309.473909 -309.467162 -309.466218 -309.504417 26.578 -1692.736275 -1702.724336 -1711.614884 -1585.379526 17954 gdb_17955 C1C=CCC=CC=C1 2.60734 2.506760 1.436510 0.1969 81.13 -0.2130 -0.0278 0.1852 899.4882 0.156361 -310.667346 -310.660186 -310.659242 -310.699001 27.969 -1813.777114 -1825.283119 -1835.359659 -1693.769155 17955 gdb_17956 C1CC=CC=CC=C1 2.69435 2.414960 1.415790 0.4819 83.78 -0.2089 -0.0305 0.1784 907.6068 0.156575 -310.678807 -310.671825 -310.670881 -310.709743 27.655 -1820.968995 -1832.586696 -1842.663236 -1700.509857 17956 gdb_17957 C1CC=CCC=CC1 2.46121 2.399910 1.369120 0.2958 80.96 -0.2250 0.0065 0.2314 954.6381 0.179775 -311.874196 -311.866806 -311.865861 -311.905395 29.650 -1943.234731 -1956.373514 -1967.635418 -1809.569666 17957 gdb_17958 C1COC=NCC=C1 2.72909 2.543350 1.472420 2.2119 69.98 -0.2397 -0.0067 0.2330 858.4269 0.144153 -363.853658 -363.846600 -363.845656 -363.884718 27.121 -1645.409547 -1656.089750 -1665.573293 -1531.149570 17958 gdb_17959 C1C=CCOCC=C1 2.54351 2.542330 1.423950 1.3261 73.74 -0.2390 -0.0101 0.2290 895.8964 0.155747 -347.786283 -347.779170 -347.778226 -347.817296 28.048 -1751.735299 -1763.270170 -1773.346709 -1631.068456 17959 gdb_17960 C1CC=CCCC=C1 2.58478 2.256860 1.412540 0.1534 81.62 -0.2339 0.0250 0.2589 950.6919 0.179883 -311.874747 -311.867294 -311.866350 -311.906280 29.543 -1943.580488 -1956.679739 -1967.942270 -1810.125012 17960 gdb_17961 C1CN=COCC=C1 2.89805 2.435660 1.561650 1.6938 70.83 -0.2417 0.0115 0.2532 841.9517 0.143980 -363.855492 -363.848471 -363.847527 -363.886570 27.043 -1646.560398 -1657.263819 -1666.747363 -1532.311717 17961 gdb_17962 C1COCC=CC=C1 2.64426 2.511510 1.501440 1.1307 76.53 -0.2185 -0.0137 0.2048 877.5218 0.155894 -347.800239 -347.793203 -347.792259 -347.831161 27.739 -1760.492815 -1772.076003 -1782.152543 -1639.768868 17962 gdb_17963 C1CCC=CC=CC1 2.51559 2.378470 1.435700 0.4863 83.06 -0.2151 -0.0093 0.2059 936.9867 0.180062 -311.882786 -311.875478 -311.874534 -311.913902 29.347 -1948.625033 -1961.815272 -1973.077804 -1814.907885 17963 gdb_17964 C1COCOCC=C1 2.65515 2.434600 1.464530 2.1356 69.10 -0.2465 0.0057 0.2522 882.1907 0.155911 -384.925663 -384.918556 -384.917612 -384.956739 27.736 -1702.521651 -1714.059659 -1724.136198 -1581.638317 17964 gdb_17965 C1CCOCC=CC1 2.55595 2.274980 1.396840 1.3518 75.85 -0.2366 0.0101 0.2467 944.0479 0.179577 -348.999821 -348.992348 -348.991403 -349.031206 29.553 -1885.389696 -1898.475769 -1909.737673 -1751.585324 17965 gdb_17966 C1CCCC=CCC1 2.43417 2.205650 1.352190 0.2915 83.00 -0.2339 0.0253 0.2592 1001.1092 0.203538 -313.085473 -313.077743 -313.076799 -313.117008 31.111 -2075.470330 -2090.172866 -2102.621389 -1928.645146 17966 gdb_17967 C1CCN=COCC1 2.63553 2.409720 1.464850 2.2701 71.91 -0.2486 0.0098 0.2584 900.1474 0.167977 -365.066910 -365.059556 -365.058612 -365.098253 28.498 -1778.884476 -1791.156042 -1801.825578 -1651.431123 17967 gdb_17968 C1COCCOC=N1 2.75883 2.348070 1.413690 1.4003 65.62 -0.2383 0.0200 0.2583 877.4635 0.144193 -400.983067 -400.975824 -400.974879 -401.014867 26.994 -1589.939006 -1600.502493 -1609.985409 -1475.887363 17968 gdb_17969 C1COCC=CCO1 2.71364 2.334260 1.449900 0.9267 68.77 -0.2368 -0.0062 0.2306 884.8423 0.155718 -384.913462 -384.906275 -384.905330 -384.944591 27.962 -1694.865413 -1706.353221 -1716.429133 -1574.015338 17969 gdb_17970 C1CC=CCCOC1 2.53135 2.353520 1.415730 1.0795 76.66 -0.2358 0.0228 0.2586 937.9787 0.179429 -349.004813 -348.997377 -348.996433 -349.036092 29.531 -1888.522221 -1901.631512 -1912.894043 -1754.651333 17970 gdb_17971 C1CN=COCOC1 2.77121 2.538180 1.530590 1.8529 65.24 -0.2524 0.0053 0.2576 840.9667 0.144274 -400.993101 -400.986103 -400.985159 -401.024122 26.744 -1596.235431 -1606.952658 -1616.436201 -1481.694959 17971 gdb_17972 C1CCCCCCC1 2.24434 2.130500 1.295790 0.0427 83.98 -0.2840 0.0785 0.3625 1064.7482 0.227422 -314.288168 -314.280069 -314.279125 -314.320104 32.614 -2202.320647 -2218.568737 -2232.203253 -2042.376133 17972 gdb_17973 C1CCCOCCC1 2.41185 2.232990 1.375940 1.1173 77.69 -0.2373 0.0842 0.3215 991.0755 0.203465 -350.211153 -350.203384 -350.202440 -350.242751 30.960 -2017.659808 -2032.337244 -2044.785767 -1870.618134 17973 gdb_17974 C1CCOCCOC1 2.47791 2.257330 1.377410 1.0802 70.62 -0.2371 0.0793 0.3164 949.2051 0.179278 -386.121208 -386.113508 -386.112564 -386.153178 29.591 -1824.885278 -1837.828279 -1849.090810 -1691.191976 17974 gdb_17975 C1CCOCOCC1 2.59367 2.284200 1.408750 0.7727 71.01 -0.2548 0.0903 0.3451 937.0511 0.179711 -386.139947 -386.132381 -386.131436 -386.171598 29.273 -1836.644169 -1849.671256 -1860.933160 -1702.750692 17975 gdb_17976 C1COCCCOC1 2.51273 2.299840 1.409160 1.1160 70.89 -0.2389 0.0765 0.3155 938.2940 0.179400 -386.127688 -386.120043 -386.119099 -386.159556 29.448 -1828.951537 -1841.929050 -1853.191582 -1695.194228 17976 gdb_17977 C1COCOCCO1 2.68718 2.438120 1.505680 0.7667 64.62 -0.2421 0.0962 0.3382 868.0675 0.155712 -422.057592 -422.050379 -422.049435 -422.088869 27.599 -1648.632433 -1660.103297 -1670.179837 -1527.619205 17977 gdb_17978 C#CC1CC2CCC12 3.96831 1.660450 1.426510 0.7548 76.97 -0.2521 0.0483 0.3005 929.6566 0.154271 -310.608893 -310.601532 -310.600588 -310.640634 28.795 -1777.097330 -1788.477206 -1798.553746 -1657.143337 17978 gdb_17979 C#CC1CC2COC12 3.99525 1.763070 1.495130 2.1321 70.07 -0.2410 0.0438 0.2848 872.7658 0.130369 -346.529488 -346.522360 -346.521416 -346.561205 27.050 -1590.936745 -1600.685098 -1609.575645 -1484.082630 17979 gdb_17980 C#CC1CC2OCC12 3.95086 1.747530 1.498110 1.6549 69.71 -0.2437 0.0412 0.2849 870.3742 0.130399 -346.530544 -346.523456 -346.522511 -346.562089 27.087 -1591.599395 -1601.372848 -1610.262768 -1484.637348 17980 gdb_17981 C#CC1NC2COC12 4.14047 1.772550 1.508010 2.5777 66.78 -0.2348 0.0314 0.2661 852.3562 0.118877 -362.565691 -362.558735 -362.557791 -362.597018 26.476 -1465.050282 -1474.017386 -1482.314937 -1364.328813 17981 gdb_17982 C#CC1OC2CCC12 3.92737 1.791610 1.540410 1.7895 69.74 -0.2457 0.0196 0.2653 861.8157 0.130223 -346.530614 -346.523525 -346.522580 -346.562169 27.142 -1591.643321 -1601.416146 -1610.306066 -1484.687549 17982 gdb_17983 C#CC1OC2CNC12 4.12525 1.786420 1.534150 2.6311 66.75 -0.2281 0.0225 0.2506 846.5764 0.118729 -362.566016 -362.559028 -362.558083 -362.597315 26.612 -1465.254223 -1474.201246 -1482.498170 -1364.515183 17983 gdb_17984 C#CC1OC2COC12 4.01722 1.878940 1.595530 1.2725 62.95 -0.2486 0.0132 0.2618 811.3260 0.106386 -382.448380 -382.441602 -382.440658 -382.479533 25.386 -1403.707513 -1411.897760 -1419.602316 -1309.614421 17984 gdb_17985 N#CC1CC2CCC12 3.94502 1.692830 1.449470 4.1561 71.50 -0.2889 0.0278 0.3167 899.2023 0.144140 -326.717738 -326.710739 -326.709795 -326.749411 26.629 -1696.794376 -1707.512230 -1716.995773 -1583.175087 17985 gdb_17986 N#CC1CC2CCN12 3.86938 1.836080 1.542890 3.6268 67.95 -0.2327 0.0069 0.2395 848.9663 0.132410 -342.749197 -342.742328 -342.741384 -342.780902 25.752 -1567.931010 -1577.841260 -1586.731808 -1460.709175 17986 gdb_17987 N#CC1CC2COC12 3.98064 1.800050 1.522850 5.3501 64.72 -0.2636 0.0223 0.2859 842.1252 0.120250 -362.637502 -362.630764 -362.629819 -362.668996 24.893 -1510.112331 -1519.216232 -1527.513156 -1409.495656 17987 gdb_17988 N#CC1CC2OCC12 3.95690 1.776250 1.518690 4.1048 64.41 -0.2596 0.0200 0.2797 841.8859 0.120225 -362.638208 -362.631490 -362.630545 -362.669589 24.944 -1510.555353 -1519.671803 -1527.968727 -1409.867768 17988 gdb_17989 N#CC1CN2CCC12 3.92358 1.776040 1.514380 2.5588 67.83 -0.2327 0.0190 0.2516 859.0331 0.132550 -342.750806 -342.743933 -342.742989 -342.782711 25.598 -1568.940672 -1578.848412 -1587.738960 -1461.844339 17989 gdb_17990 N#CC1NC2CCC12 4.19074 1.685160 1.454560 4.6807 68.34 -0.2446 0.0154 0.2601 880.8613 0.132508 -342.754970 -342.748109 -342.747165 -342.786235 26.163 -1571.553620 -1581.468890 -1590.359437 -1464.055681 17990 gdb_17991 N#CC1NC2CNC12 4.27259 1.719280 1.474530 5.8236 65.31 -0.2348 0.0187 0.2536 857.0698 0.121026 -358.791606 -358.784859 -358.783914 -358.822652 25.636 -1445.938868 -1455.036494 -1463.333418 -1344.680878 17991 gdb_17992 N#CC1NC2COC12 4.15380 1.799390 1.529980 5.8497 61.44 -0.2557 0.0096 0.2653 823.8302 0.108593 -378.672451 -378.665855 -378.664911 -378.703563 24.446 -1383.438972 -1391.742798 -1399.447354 -1288.959962 17992 gdb_17993 N#CC1OC2CCC12 3.91084 1.830330 1.567050 4.2865 64.36 -0.2709 -0.0025 0.2684 832.1679 0.119926 -362.636231 -362.629491 -362.628547 -362.667609 25.108 -1509.314767 -1518.417413 -1526.714964 -1408.625301 17993 gdb_17994 N#CC1OC2CNC12 4.13689 1.821660 1.559440 5.5323 61.47 -0.2453 0.0004 0.2457 816.6892 0.108422 -378.672098 -378.665472 -378.664527 -378.703158 24.596 -1383.217461 -1391.502463 -1399.206391 -1288.705821 17994 gdb_17995 N#CC1OC2COC12 4.02557 1.914310 1.622450 4.7747 57.69 -0.2740 -0.0099 0.2641 782.8358 0.096066 -398.552859 -398.546437 -398.545493 -398.583803 23.368 -1320.664854 -1328.189314 -1335.300874 -1232.817987 17995 gdb_17996 O=CC1CC2CCC12 4.37083 1.456790 1.278370 2.9929 71.75 -0.2404 -0.0249 0.2155 985.5420 0.154324 -347.783313 -347.775928 -347.774984 -347.815927 27.618 -1749.871597 -1761.235785 -1771.312325 -1630.209396 17996 gdb_17997 O=CC1CC2CCN12 3.93669 1.708150 1.543170 1.5916 67.55 -0.2217 -0.0320 0.1897 875.4643 0.142499 -363.818863 -363.811676 -363.810732 -363.850875 26.656 -1623.575371 -1634.174626 -1643.658169 -1509.912783 17997 gdb_17998 O=CC1CC2COC12 3.58827 1.892190 1.690500 3.1913 64.01 -0.2457 -0.0187 0.2270 820.7101 0.130450 -383.709560 -383.702505 -383.701561 -383.741570 25.744 -1567.257693 -1577.051226 -1585.941774 -1460.331415 17998 gdb_17999 O=CC1CC2OCC12 3.68919 1.885910 1.510950 2.9029 64.36 -0.2432 -0.0270 0.2162 848.3137 0.130382 -383.707305 -383.700261 -383.699317 -383.739168 25.836 -1565.842660 -1575.643096 -1584.533644 -1458.824138 17999 gdb_18000 O=CC1NC2COC12 4.38630 1.638970 1.405300 4.2463 61.14 -0.2390 -0.0288 0.2102 878.3588 0.118862 -399.745728 -399.738756 -399.737812 -399.777628 25.427 -1441.349267 -1450.305703 -1458.603255 -1340.731337 18000 gdb_18001 O=CC1OC2CCC12 3.57671 1.898090 1.717950 3.5458 64.36 -0.2449 -0.0293 0.2156 819.4523 0.130127 -383.706940 -383.699863 -383.698919 -383.738999 25.914 -1565.613620 -1575.393347 -1584.283895 -1458.718089 18001 gdb_18002 O=CC1OC2CNC12 4.27194 1.703910 1.453840 3.8775 60.83 -0.2337 -0.0278 0.2058 860.5230 0.118733 -399.746101 -399.739131 -399.738187 -399.777843 25.490 -1441.583328 -1450.541019 -1458.838571 -1340.866251 18002 gdb_18003 O=CC1OC2COC12 4.26803 1.739390 1.481250 3.3381 57.32 -0.2536 -0.0391 0.2144 836.1679 0.106234 -419.627027 -419.620211 -419.619266 -419.658737 24.387 -1379.134260 -1387.300035 -1395.003963 -1285.134667 18003 gdb_18004 O=CN1CC2CCC12 4.83879 1.488590 1.310730 4.3197 70.30 -0.2373 0.0271 0.2644 954.2792 0.143463 -363.856967 -363.849741 -363.848797 -363.889490 26.444 -1647.485974 -1658.060756 -1667.544299 -1534.144043 18004 gdb_18005 O=CN1CC2OCC12 5.20964 1.490350 1.322970 3.6415 63.30 -0.2478 0.0180 0.2657 910.8388 0.119557 -399.775616 -399.768716 -399.767772 -399.807777 24.756 -1460.104256 -1469.105873 -1477.403425 -1359.650106 18005 gdb_18006 CN=C1NC2COC12 5.09688 1.508040 1.349160 3.5179 68.25 -0.2274 0.0138 0.2412 943.0275 0.131005 -379.874068 -379.866692 -379.865748 -379.905945 26.922 -1509.612834 -1519.204309 -1528.094857 -1402.242907 18006 gdb_18007 CN=C1OC2CCC12 5.06908 1.491250 1.339430 2.2334 71.23 -0.2441 0.0300 0.2741 968.7034 0.142686 -363.842838 -363.835327 -363.834383 -363.875093 27.388 -1638.619899 -1649.015841 -1658.499384 -1525.109796 18007 gdb_18008 CN=C1OC2CNC12 5.35626 1.488600 1.334530 2.9792 67.87 -0.2340 0.0214 0.2554 951.5917 0.131212 -379.875008 -379.867625 -379.866681 -379.907037 26.807 -1510.202692 -1519.789775 -1528.680322 -1402.928146 18008 gdb_18009 CN=C1OC2COC12 5.36188 1.511170 1.354630 2.4807 64.42 -0.2518 0.0057 0.2575 926.3052 0.118770 -399.755953 -399.748763 -399.747819 -399.787862 25.682 -1447.765547 -1456.585186 -1464.882737 -1347.153264 18009 gdb_18010 CCC1CC2CCC12 4.25903 1.352040 1.219870 0.1428 81.42 -0.2591 0.0809 0.3401 1110.1842 0.201458 -313.049409 -313.041278 -313.040334 -313.082147 31.418 -2052.839845 -2067.290750 -2079.739274 -1906.769555 18010 gdb_18011 CCC1CC2COC12 4.21075 1.451150 1.300500 1.6200 74.33 -0.2390 0.0745 0.3135 1032.9365 0.177810 -348.973984 -348.966178 -348.965234 -349.006361 29.580 -1869.176746 -1882.053858 -1893.316390 -1735.994863 18011 gdb_18012 CCC1CC2OCC12 4.21574 1.414630 1.279510 1.8163 74.16 -0.2376 0.0788 0.3164 1043.1086 0.177710 -348.972104 -348.964255 -348.963311 -349.004730 29.669 -1867.997029 -1880.847158 -1892.109690 -1734.971396 18012 gdb_18013 CCC1OC2CCC12 4.17356 1.475810 1.348090 1.5906 74.50 -0.2360 0.0801 0.3161 1019.7533 0.177619 -348.977685 -348.969842 -348.968898 -349.010138 29.810 -1871.499157 -1884.353051 -1895.615583 -1738.364965 18013 gdb_18014 CCC1OC2COC12 4.22390 1.557580 1.416990 1.0645 67.47 -0.2457 0.0623 0.3080 954.1996 0.153884 -384.899179 -384.891683 -384.890739 -384.931193 28.002 -1685.902702 -1697.196609 -1707.273149 -1565.607972 18014 gdb_18015 CCN1CC2OCC12 5.13926 1.350290 1.225880 2.0713 72.36 -0.2119 0.0753 0.2873 1048.0132 0.165704 -365.008179 -365.000500 -364.999556 -365.040314 28.864 -1742.030245 -1754.097871 -1764.767406 -1615.073879 18015 gdb_18016 COC1CC2CCC12 4.31646 1.485310 1.329340 1.0048 74.88 -0.2419 0.0779 0.3198 1013.7086 0.177693 -348.967574 -348.959729 -348.958785 -349.000000 29.695 -1865.154413 -1878.007053 -1889.269584 -1732.003279 18016 gdb_18017 COC1CC2COC12 3.71925 1.848740 1.493320 1.6230 67.64 -0.2304 0.0594 0.2898 897.5484 0.153918 -384.887521 -384.879931 -384.878986 -384.920070 27.860 -1678.587203 -1689.822124 -1699.898036 -1558.628190 18017 gdb_18018 COC1CC2OCC12 4.32023 1.545260 1.386920 2.2011 67.65 -0.2380 0.0731 0.3112 953.5424 0.153875 -384.889248 -384.881679 -384.880735 -384.921470 28.003 -1679.670911 -1690.919009 -1700.995549 -1559.506702 18018 gdb_18019 COC1CN2CCC12 4.29962 1.545510 1.378690 1.4148 71.16 -0.2099 0.0677 0.2776 974.0583 0.166188 -365.000754 -364.993043 -364.992099 -365.033281 28.648 -1737.370991 -1749.418536 -1760.088071 -1610.660608 18019 gdb_18020 OCC1CC2CCC12 4.35138 1.366280 1.229890 1.2576 74.31 -0.2584 0.0768 0.3352 1051.5330 0.178037 -348.969384 -348.961447 -348.960502 -349.002088 30.142 -1866.290205 -1879.085113 -1890.347017 -1733.313517 18020 gdb_18021 OCC1CC2COC12 4.27529 1.479030 1.323150 0.4565 67.17 -0.2419 0.0725 0.3143 970.7731 0.154413 -384.894250 -384.886644 -384.885700 -384.926566 28.301 -1682.809711 -1694.034592 -1704.111131 -1562.704488 18021 gdb_18022 OCC1CC2OCC12 4.29203 1.436880 1.296580 1.8312 67.10 -0.2395 0.0725 0.3120 982.5719 0.154231 -384.892040 -384.884379 -384.883435 -384.924639 28.409 -1681.422916 -1692.613284 -1702.689823 -1561.495278 18022 gdb_18023 OCC1NC2COC12 4.16484 1.572950 1.429800 3.2124 63.55 -0.2371 0.0618 0.2989 913.3301 0.143791 -400.936699 -400.929542 -400.928597 -400.968397 27.153 -1560.842669 -1571.460121 -1580.943037 -1446.727020 18023 gdb_18024 OCC1OC2CCC12 4.16498 1.523030 1.395490 2.6190 66.93 -0.2444 0.0622 0.3066 949.2332 0.154714 -384.898742 -384.891318 -384.890374 -384.930858 28.168 -1685.628481 -1696.967569 -1707.044108 -1565.397757 18024 gdb_18025 OCC1OC2CNC12 4.29517 1.551360 1.416870 3.6354 63.66 -0.2264 0.0632 0.2896 921.0302 0.143357 -400.937407 -400.930125 -400.929181 -400.969208 27.535 -1561.286945 -1571.825959 -1581.309502 -1447.235929 18025 gdb_18026 OCC1OC2COC12 4.26926 1.597260 1.456210 2.4728 59.95 -0.2533 0.0478 0.3011 889.1554 0.130907 -420.819608 -420.812517 -420.811573 -420.851275 26.403 -1499.637951 -1509.408266 -1518.298814 -1392.240413 18026 gdb_18027 C1CC2=CCCCC12 3.78212 1.905410 1.377320 0.2703 81.65 -0.2246 0.0311 0.2557 945.8368 0.180262 -311.876985 -311.870090 -311.869145 -311.907712 28.164 -1944.984853 -1958.434254 -1969.696158 -1811.023604 18027 gdb_18028 C1CC2=CCCOC12 3.74648 2.082870 1.496710 1.1692 74.40 -0.2332 0.0170 0.2502 869.0336 0.156183 -347.791891 -347.785209 -347.784265 -347.822507 26.748 -1755.254370 -1767.059696 -1777.136236 -1634.338405 18028 gdb_18029 C1CC2=CCOCC12 4.05677 1.940040 1.419500 1.4368 74.67 -0.2335 0.0228 0.2563 891.0574 0.156231 -347.790552 -347.783890 -347.782946 -347.821135 26.597 -1754.414135 -1766.232012 -1776.308552 -1633.477463 18029 gdb_18030 C1NC2=NCCOC12 3.87989 2.218820 1.554280 1.2916 66.10 -0.2330 0.0194 0.2523 808.7039 0.133565 -379.898944 -379.892478 -379.891534 -379.929519 25.105 -1525.222748 -1535.385256 -1544.275804 -1417.035804 18030 gdb_18031 C1OC2=NCCCC12 3.93047 2.059790 1.453720 3.6733 68.82 -0.2405 0.0294 0.2699 859.2873 0.145609 -363.863054 -363.856603 -363.855659 -363.893513 25.387 -1651.305621 -1662.366722 -1671.850266 -1536.668512 18031 gdb_18032 C1OC2=NCCNC12 4.01432 2.139230 1.493930 4.0427 65.68 -0.2354 0.0232 0.2586 825.9598 0.134337 -379.896768 -379.890496 -379.889552 -379.927034 24.588 -1523.857288 -1534.141533 -1543.032081 -1415.476444 18032 gdb_18033 C1OC2=NCCOC12 3.93971 2.235720 1.565780 2.2915 61.63 -0.2539 0.0096 0.2635 789.7625 0.121078 -399.774852 -399.768539 -399.767595 -399.805364 24.066 -1459.624840 -1468.994804 -1477.292355 -1358.135926 18033 gdb_18034 C1OC2CCCC=C12 3.93295 1.956720 1.409110 1.7981 73.82 -0.2336 0.0187 0.2524 894.7571 0.156395 -347.793032 -347.786371 -347.785427 -347.823628 26.519 -1755.970357 -1767.788862 -1777.865401 -1635.041843 18034 gdb_18035 C1OC2COCC=C12 4.21981 1.997280 1.456380 1.7682 66.98 -0.2412 0.0085 0.2496 839.8813 0.132372 -383.704622 -383.698216 -383.697272 -383.735036 24.936 -1564.159054 -1574.359840 -1583.250388 -1456.231271 18035 gdb_18036 C1CC2C=CCCC12 3.64322 2.000720 1.466880 0.2227 79.80 -0.2323 0.0292 0.2615 910.5995 0.180627 -311.878450 -311.871658 -311.870713 -311.909124 27.831 -1945.904154 -1959.418188 -1970.680092 -1811.909647 18036 gdb_18037 C1CC2C=CCOC12 3.75134 2.149030 1.558220 1.0807 73.20 -0.2391 0.0204 0.2595 847.1742 0.156209 -347.797233 -347.790619 -347.789675 -347.827842 26.437 -1758.606523 -1770.454520 -1780.531060 -1637.686166 18037 gdb_18038 C1CC2N=COCC12 3.53006 2.293050 1.732870 2.0727 68.12 -0.2404 0.0271 0.2675 790.8449 0.145521 -363.864940 -363.858541 -363.857597 -363.895444 25.113 -1652.489103 -1663.582835 -1673.066378 -1537.880232 18038 gdb_18039 C1NC2COC=NC12 3.96562 2.156480 1.572650 1.7485 64.14 -0.2209 0.0200 0.2409 800.5796 0.134284 -379.899752 -379.893379 -379.892435 -379.930476 24.467 -1525.729775 -1535.950642 -1544.841189 -1417.636330 18039 gdb_18040 C1OC2C=CCCC12 3.76694 2.061180 1.494390 2.0214 72.30 -0.2402 0.0128 0.2530 864.8021 0.156753 -347.798955 -347.792339 -347.791395 -347.829749 26.119 -1759.687093 -1771.533836 -1781.610375 -1638.882826 18040 gdb_18041 C1OC2C=CCOC12 3.85780 2.206880 1.571120 1.9862 65.66 -0.2487 0.0033 0.2521 806.8120 0.132275 -383.715352 -383.708903 -383.707959 -383.746097 24.739 -1570.892225 -1581.066029 -1589.956576 -1463.172148 18041 gdb_18042 C1OC2CCC=CC12 3.75829 2.048350 1.484860 1.6923 72.20 -0.2395 0.0184 0.2578 866.6744 0.156665 -347.799915 -347.793257 -347.792313 -347.830782 26.217 -1760.289502 -1772.109889 -1782.186428 -1639.531042 18042 gdb_18043 C1OC2COC=NC12 3.59393 2.404220 1.769510 1.6588 61.18 -0.2521 0.0176 0.2697 747.3720 0.121596 -399.786074 -399.779868 -399.778924 -399.816603 23.382 -1466.666746 -1476.103853 -1484.401405 -1365.188500 18043 gdb_18044 C1CC2CC=CCC12 3.06000 2.266690 1.698220 0.2979 78.29 -0.2358 0.0267 0.2625 859.6877 0.180235 -311.875439 -311.868467 -311.867522 -311.906717 27.915 -1944.014724 -1957.415807 -1968.677711 -1810.399233 18044 gdb_18045 C1CC2OC=NCC12 3.56658 2.276230 1.694890 2.2815 67.87 -0.2449 0.0321 0.2771 798.2202 0.145183 -363.864295 -363.857783 -363.856838 -363.895130 25.252 -1652.084360 -1663.107183 -1672.590099 -1537.683194 18045 gdb_18046 C1NC2CN=COC12 3.60720 2.341890 1.713320 3.1433 64.69 -0.2280 0.0336 0.2616 775.2038 0.133866 -379.903290 -379.896912 -379.895968 -379.933993 24.458 -1527.949902 -1538.167631 -1547.058179 -1419.843279 18046 gdb_18047 C1OC2CC=CCC12 3.82421 2.045600 1.480070 1.6631 71.47 -0.2390 0.0183 0.2573 864.2118 0.156421 -347.796919 -347.790152 -347.789207 -347.828280 26.266 -1758.409485 -1770.161473 -1780.237385 -1637.961015 18047 gdb_18048 C1OC2CN=COC12 3.54782 2.411700 1.749690 2.3932 60.74 -0.2462 0.0211 0.2674 751.6643 0.121169 -399.784576 -399.778221 -399.777276 -399.815675 23.548 -1465.726737 -1475.070346 -1483.367270 -1364.606172 18048 gdb_18049 C1CC2CCCCC12 3.26041 1.974820 1.476930 0.1310 80.82 -0.2718 0.0825 0.3543 947.5242 0.204466 -313.083358 -313.076308 -313.075364 -313.114203 29.271 -2074.143148 -2089.272390 -2101.720914 -1926.884984 18049 gdb_18050 C1CC2COCCC12 3.43428 2.028360 1.526470 1.3015 73.70 -0.2412 0.0800 0.3211 892.2934 0.180731 -349.000344 -348.993568 -348.992624 -349.031016 27.603 -1885.717883 -1899.241330 -1910.503861 -1751.466098 18050 gdb_18051 C1CC2OCCCC12 3.38270 2.105830 1.563040 1.2694 74.38 -0.2375 0.0847 0.3222 884.5409 0.180265 -349.005318 -348.998483 -348.997539 -349.036025 27.823 -1888.839113 -1902.325536 -1913.588068 -1754.609290 18051 gdb_18052 C1CC2OCCOC12 3.50270 2.215330 1.630260 0.1328 67.32 -0.2302 0.0815 0.3117 828.3186 0.156332 -384.923517 -384.916955 -384.916011 -384.954000 26.320 -1701.175016 -1713.055017 -1723.131556 -1579.919570 18052 gdb_18053 C1CC2OCOCC12 3.56960 2.175550 1.631920 1.8083 67.15 -0.2532 0.0839 0.3371 827.9340 0.156651 -384.929338 -384.922825 -384.921881 -384.959836 25.984 -1704.827746 -1716.738495 -1726.815034 -1583.581712 18053 gdb_18054 C1OC2CCCCC12 3.30383 2.073080 1.526060 1.6752 73.76 -0.2393 0.0826 0.3219 896.2383 0.180584 -349.006566 -348.999643 -348.998699 -349.037636 27.580 -1889.622244 -1903.053447 -1914.315978 -1755.620207 18054 gdb_18055 C1OC2CCCOC12 3.39823 2.215460 1.609300 1.7124 67.30 -0.2454 0.0863 0.3317 835.8766 0.156293 -384.926380 -384.919693 -384.918749 -384.957204 26.166 -1702.971575 -1714.773137 -1724.849676 -1581.930109 18055 gdb_18056 C1OC2CCOCC12 3.49603 2.127240 1.579860 0.9167 66.72 -0.2399 0.0773 0.3171 840.8595 0.156869 -384.923051 -384.916440 -384.915496 -384.953872 25.868 -1700.882597 -1712.731850 -1722.808389 -1579.839249 18056 gdb_18057 C1OC2COCCC12 3.51321 2.116140 1.566750 2.5453 67.08 -0.2399 0.0824 0.3222 846.5497 0.156644 -384.922137 -384.915489 -384.914545 -384.953021 25.912 -1700.309054 -1712.135089 -1722.211628 -1579.305239 18057 gdb_18058 C1OC2COCOC12 3.60306 2.269030 1.655670 2.3391 60.10 -0.2536 0.0754 0.3290 786.8122 0.132622 -420.847525 -420.841139 -420.840194 -420.878243 24.315 -1517.156120 -1527.368829 -1536.258749 -1409.163076 18058 gdb_18059 C#CCC1C2CCC12 4.83127 1.264510 1.221040 0.9310 76.90 -0.2472 0.0611 0.3083 1054.1409 0.153666 -310.602386 -310.594674 -310.593730 -310.634812 29.612 -1773.014129 -1784.173749 -1794.250289 -1653.489980 18059 gdb_18060 C#CCC1C2COC12 5.49723 1.225470 1.199780 1.9534 70.01 -0.2405 0.0572 0.2977 1033.3464 0.129620 -346.517516 -346.510074 -346.509130 -346.549651 27.981 -1583.424208 -1592.975522 -1601.866070 -1476.832391 18060 gdb_18061 C#CCN1C2CCC12 4.82684 1.382410 1.312950 1.4482 73.69 -0.2384 0.0485 0.2870 983.5144 0.141713 -326.635206 -326.627710 -326.626766 -326.667391 28.666 -1645.004803 -1655.410785 -1664.894329 -1531.706798 18061 gdb_18062 N#CCC1C2CCC12 4.86044 1.268490 1.225970 4.2544 71.89 -0.2700 0.0410 0.3109 1026.8178 0.143589 -326.711563 -326.704268 -326.703324 -326.743718 27.425 -1692.919508 -1703.451619 -1712.935163 -1579.602678 18062 gdb_18063 N#CCC1C2CCN12 4.89349 1.347160 1.289510 4.8606 68.05 -0.2458 0.0328 0.2786 972.8585 0.131930 -342.746332 -342.739195 -342.738251 -342.778328 26.546 -1566.133197 -1575.875274 -1584.765822 -1459.093967 18063 gdb_18064 N#CCC1C2COC12 5.55775 1.227760 1.202810 4.8430 64.99 -0.2565 0.0368 0.2933 1005.7955 0.119507 -362.626266 -362.619237 -362.618293 -362.658151 25.799 -1503.061640 -1511.982935 -1520.280487 -1402.690320 18064 gdb_18065 N#CCN1C2CCC12 4.98422 1.355330 1.299420 4.5849 68.79 -0.2599 0.0274 0.2873 968.5786 0.131391 -342.742942 -342.735805 -342.734860 -342.775028 26.599 -1564.005942 -1573.748019 -1582.637939 -1457.023187 18065 gdb_18066 N=COC1C2CCC12 4.65605 1.376370 1.312410 3.4717 70.03 -0.2539 0.0222 0.2761 988.9488 0.142833 -363.824025 -363.816571 -363.815627 -363.856499 27.404 -1626.814572 -1637.246282 -1646.729826 -1513.441894 18066 gdb_18067 N=COC1C2COC12 4.67770 1.505340 1.394180 3.5416 62.74 -0.2477 0.0257 0.2734 909.4255 0.118827 -399.735822 -399.728736 -399.727792 -399.767751 25.747 -1435.133163 -1444.018063 -1452.315615 -1334.533430 18067 gdb_18068 O=CCC1C2CCC12 5.11848 1.144280 1.117180 3.1006 72.41 -0.2423 -0.0175 0.2249 1109.2210 0.153724 -347.780770 -347.773099 -347.772155 -347.813708 28.317 -1748.275842 -1759.460562 -1769.537102 -1628.816954 18068 gdb_18069 O=CCC1C2CCN12 4.26317 1.444190 1.315300 2.9359 67.89 -0.2336 -0.0250 0.2087 967.3887 0.142264 -363.817200 -363.809728 -363.808784 -363.849871 27.390 -1622.531824 -1632.952238 -1642.435782 -1509.282764 18069 gdb_18070 O=CCC1C2COC12 5.62701 1.133980 1.110390 3.2627 65.33 -0.2464 -0.0196 0.2268 1077.4892 0.129554 -383.696151 -383.688687 -383.687743 -383.729114 26.753 -1558.843425 -1568.380307 -1577.270854 -1452.515163 18070 gdb_18071 O=CCN1C2CCC12 4.94676 1.224140 1.177120 3.0024 68.75 -0.2470 -0.0227 0.2243 1055.0094 0.141443 -363.815842 -363.808288 -363.807343 -363.848721 27.621 -1621.679666 -1632.048625 -1641.531541 -1508.561129 18071 gdb_18072 O=CNC1C2CCC12 4.36747 1.482750 1.429420 3.5809 68.60 -0.2432 0.0295 0.2727 932.8721 0.143320 -363.854274 -363.846825 -363.845881 -363.886989 27.535 -1645.796092 -1656.230939 -1665.714483 -1532.574643 18072 gdb_18073 O=CNC1C2COC12 5.43943 1.304020 1.262490 2.6905 62.74 -0.2399 0.0277 0.2676 968.7650 0.119373 -399.769675 -399.762591 -399.761647 -399.801874 25.808 -1456.376225 -1465.262380 -1473.559932 -1355.945920 18073 gdb_18074 O=COC1C2CCC12 4.63221 1.389730 1.318810 4.1194 65.04 -0.2679 0.0040 0.2719 961.6866 0.130626 -383.726918 -383.719676 -383.718732 -383.759036 26.421 -1578.149994 -1587.826183 -1596.716731 -1471.291487 18074 gdb_18075 O=COC1C2COC12 4.62486 1.542460 1.416410 4.6384 57.89 -0.2581 0.0080 0.2661 876.5523 0.106648 -419.638893 -419.632035 -419.631091 -419.670453 24.737 -1386.580282 -1394.719701 -1402.424257 -1292.486562 18075 gdb_18076 CC#CC1C2CCC12 4.53195 1.217450 1.134730 0.1964 80.78 -0.2267 0.0575 0.2842 1136.1298 0.153725 -310.617901 -310.609696 -310.608752 -310.652364 29.664 -1782.749931 -1793.600190 -1803.676729 -1664.504018 18076 gdb_18077 CC#CC1C2CCN12 4.74526 1.233770 1.152590 1.9961 77.26 -0.2212 0.0392 0.2604 1104.4409 0.142024 -326.654692 -326.646629 -326.645684 -326.688899 28.814 -1657.232444 -1667.282628 -1676.765544 -1545.203262 18077 gdb_18078 CC#CC1C2COC12 4.83398 1.218340 1.134540 1.4475 73.84 -0.2224 0.0542 0.2766 1102.0694 0.129543 -346.530283 -346.522349 -346.521405 -346.563995 28.095 -1591.435615 -1600.678195 -1609.568743 -1485.833380 18078 gdb_18079 CCCC1C2CCC12 4.46807 1.089910 1.056140 0.2126 81.95 -0.2467 0.0872 0.3339 1259.2713 0.201124 -313.046206 -313.037740 -313.036796 -313.079629 32.112 -2050.829934 -2065.070623 -2077.519147 -1905.189488 18079 gdb_18080 CCCC1C2COC12 4.79229 1.098820 1.058410 1.5794 74.94 -0.2319 0.0783 0.3102 1218.3419 0.176997 -348.961888 -348.953638 -348.952694 -348.995284 30.550 -1861.586397 -1874.184895 -1885.447427 -1729.043946 18080 gdb_18081 CCOC1C2CCC12 4.36798 1.281810 1.221360 0.9986 75.26 -0.2373 0.0866 0.3239 1105.6431 0.177057 -348.967784 -348.959591 -348.958647 -349.000812 30.521 -1865.286190 -1877.920456 -1889.182988 -1732.512816 18081 gdb_18082 CCOC1C2COC12 3.81725 1.644900 1.414370 1.3962 67.86 -0.2268 0.0697 0.2965 946.6994 0.153052 -384.878059 -384.870131 -384.869187 -384.911695 28.888 -1672.649712 -1683.672535 -1693.749075 -1553.372802 18082 gdb_18083 COCC1C2CCC12 4.65033 1.169300 1.130300 0.8660 75.62 -0.2481 0.0853 0.3334 1161.0297 0.177414 -348.958231 -348.950033 -348.949089 -348.991491 30.273 -1859.291597 -1871.922725 -1883.185257 -1726.663805 18083 gdb_18084 COCC1C2CCN12 5.00598 1.140200 1.114290 2.0313 71.84 -0.2280 0.0776 0.3055 1155.6346 0.165702 -364.994130 -364.986023 -364.985079 -365.027409 29.472 -1733.214371 -1745.013423 -1755.682958 -1606.975875 18084 gdb_18085 COCC1C2COC12 5.05807 1.164030 1.120550 1.7620 68.52 -0.2362 0.0792 0.3154 1129.1979 0.153228 -384.873385 -384.865403 -384.864459 -384.906484 28.743 -1669.716735 -1680.705673 -1690.782212 -1550.102852 18085 gdb_18086 OCCC1C2CCC12 4.56556 1.097120 1.064250 1.4445 74.69 -0.2500 0.0804 0.3304 1192.8888 0.177768 -348.966368 -348.958138 -348.957194 -348.999556 30.821 -1864.397637 -1877.008686 -1888.271217 -1731.724665 18086 gdb_18087 OCCC1C2CCN12 4.71756 1.140180 1.103770 0.4297 70.91 -0.2259 0.0764 0.3024 1141.7242 0.166134 -365.004046 -364.995973 -364.995029 -365.037019 29.963 -1739.436750 -1751.257137 -1761.926673 -1613.006237 18087 gdb_18088 OCCC1C2COC12 4.91219 1.104950 1.067230 1.9520 67.65 -0.2339 0.0740 0.3079 1152.0041 0.153603 -384.881737 -384.873713 -384.872769 -384.914916 29.263 -1674.957690 -1685.920273 -1695.996812 -1555.394008 18088 gdb_18089 OCCN1C2CCC12 4.99915 1.226100 1.194350 2.9460 71.92 -0.2440 0.0861 0.3300 1080.0420 0.166416 -365.007154 -364.999464 -364.998520 -365.039617 29.355 -1741.387048 -1753.447771 -1764.117307 -1614.636505 18089 gdb_18090 C1C=CC2C=CCC12 3.78773 2.178430 1.617400 0.2069 76.62 -0.2321 0.0198 0.2519 830.7791 0.157084 -310.694109 -310.687685 -310.686741 -310.725093 25.716 -1830.571137 -1842.538989 -1852.615528 -1710.142120 18090 gdb_18091 C1C=CC2N=COC12 3.98736 2.380130 1.750270 1.7996 64.80 -0.2470 0.0088 0.2557 743.4430 0.122305 -362.690470 -362.684619 -362.683675 -362.720553 22.903 -1543.350228 -1553.010729 -1561.308280 -1441.848137 18091 gdb_18092 C1N=CN2C=NCC12 4.44071 2.212160 1.647490 0.9912 65.55 -0.2320 0.0053 0.2373 761.7245 0.123166 -358.860259 -358.854291 -358.853347 -358.890556 22.701 -1489.019244 -1498.605699 -1506.903250 -1387.291250 18092 gdb_18093 C1C=CC2CC=CC12 3.74651 2.204950 1.652700 0.1447 76.91 -0.2352 0.0284 0.2636 823.9441 0.157143 -310.696154 -310.689815 -310.688871 -310.726622 25.679 -1831.854393 -1843.875583 -1853.952123 -1711.101581 18093 gdb_18094 C1C=CC2OC=NC12 3.98252 2.377160 1.753900 1.6762 64.85 -0.2477 0.0050 0.2526 743.1796 0.122393 -362.691228 -362.685403 -362.684458 -362.721236 22.867 -1543.825880 -1553.502696 -1561.799620 -1442.276726 18094 gdb_18095 C1CC2=C(C1)CCC2 4.04350 1.794950 1.313550 0.0533 81.05 -0.2125 0.0413 0.2538 978.3556 0.180545 -311.905739 -311.898567 -311.897623 -311.937160 27.941 -1963.028247 -1976.303827 -1987.566359 -1829.502490 18095 gdb_18096 C1CC2=C(C1)COC2 4.29993 1.805190 1.327760 1.9195 73.80 -0.2189 0.0309 0.2498 931.2384 0.156450 -347.819652 -347.812647 -347.811703 -347.851065 26.348 -1772.674647 -1784.277288 -1794.353828 -1652.258807 18096 gdb_18097 C1C2=C(CO1)COC2 4.59521 1.813810 1.344280 0.0003 66.73 -0.2286 0.0191 0.2477 883.7169 0.132332 -383.731885 -383.725054 -383.724109 -383.763254 24.757 -1581.266832 -1591.200927 -1600.090847 -1473.938320 18097 gdb_18098 C1CC2=CCCC2=C1 4.41562 1.895780 1.370850 0.0000 82.93 -0.1942 0.0023 0.1965 915.9860 0.156719 -310.702923 -310.696122 -310.695178 -310.734176 26.461 -1836.102002 -1847.833282 -1857.909822 -1715.841784 18098 gdb_18099 C1CN=C2C1=CCO2 4.66083 2.082610 1.479040 3.7962 70.05 -0.2283 -0.0222 0.2061 819.3965 0.122045 -362.687640 -362.681543 -362.680599 -362.717879 23.502 -1541.574377 -1551.080511 -1559.378063 -1440.170178 18099 gdb_18100 C1CC2C=CCC2=C1 4.27359 1.993090 1.455690 0.1725 78.68 -0.2241 0.0242 0.2483 876.9953 0.156876 -310.689767 -310.683392 -310.682448 -310.720001 26.066 -1827.846493 -1839.845093 -1849.921632 -1706.946844 18100 gdb_18101 C1CC2N=CNC2=N1 4.57556 2.186180 1.570760 1.1695 66.13 -0.2335 -0.0049 0.2286 780.1599 0.123227 -358.864717 -358.858851 -358.857907 -358.894504 23.352 -1491.816679 -1501.467140 -1509.764691 -1389.768655 18101 gdb_18102 C1CN2C=NCC2=N1 4.84370 2.084850 1.501890 2.8545 67.84 -0.2140 -0.0042 0.2097 804.4763 0.122616 -358.865809 -358.859511 -358.858567 -358.896612 23.303 -1492.501919 -1501.881296 -1510.178847 -1391.091444 18102 gdb_18103 C1OC2C=CCC2=C1 4.40796 2.096850 1.528720 1.6985 71.40 -0.2312 0.0149 0.2461 818.9168 0.132706 -346.604908 -346.598709 -346.597765 -346.635129 24.534 -1638.263474 -1648.594782 -1657.485330 -1530.470606 18103 gdb_18104 C1CC2CC=CC2=C1 4.34029 1.978850 1.438740 0.4217 81.81 -0.2044 -0.0101 0.1943 880.1211 0.157163 -310.696345 -310.690015 -310.689071 -310.726528 25.947 -1831.974247 -1844.001085 -1854.077624 -1711.042595 18104 gdb_18105 C1OC2CC=CC2=C1 4.50632 2.083630 1.506900 1.4075 74.30 -0.2149 -0.0200 0.1949 821.3925 0.133005 -346.611321 -346.605183 -346.604239 -346.641437 24.429 -1642.287689 -1652.657276 -1661.547823 -1534.428932 18105 gdb_18106 C1CC2C=CCC2O1 3.54009 2.250320 1.720200 1.3697 71.68 -0.2378 0.0230 0.2608 809.8807 0.157044 -347.826035 -347.819559 -347.818614 -347.856831 25.676 -1776.680037 -1788.614631 -1798.690543 -1655.877024 18106 gdb_18107 C1CC2CC=CC2C1 3.38535 2.162010 1.655830 0.1489 78.43 -0.2337 0.0313 0.2650 861.7542 0.181120 -311.902658 -311.895969 -311.895025 -311.933656 27.163 -1961.094892 -1974.673559 -1985.936091 -1827.303698 18107 gdb_18108 C1CC2CC=CC2O1 3.53465 2.243210 1.703930 1.6299 71.14 -0.2427 0.0198 0.2625 812.4430 0.157324 -347.824893 -347.818446 -347.817502 -347.855701 25.570 -1775.963422 -1787.916213 -1797.992753 -1655.167939 18108 gdb_18109 C1CC2N=COC2O1 3.75797 2.433690 1.835820 1.0282 59.53 -0.2594 0.0164 0.2758 728.5758 0.122509 -399.827847 -399.821958 -399.821014 -399.857981 22.752 -1492.879679 -1502.515707 -1510.813259 -1391.153568 18109 gdb_18110 C1CC2OC=NC2C1 3.57308 2.341400 1.783150 1.7059 66.68 -0.2460 0.0247 0.2707 776.0616 0.146251 -363.900523 -363.894355 -363.893410 -363.930870 24.436 -1674.817756 -1686.056442 -1695.539358 -1560.110366 18110 gdb_18111 C1OC2CC=CC2O1 3.70333 2.336840 1.769550 1.6497 64.18 -0.2505 0.0093 0.2598 761.3918 0.133350 -383.751348 -383.745158 -383.744214 -383.781903 23.970 -1593.480039 -1603.816368 -1612.706915 -1485.640735 18111 gdb_18112 C1OCC2C=CCC12 3.59523 2.189800 1.683640 1.4521 71.71 -0.2386 0.0258 0.2643 818.7806 0.157329 -347.821623 -347.815163 -347.814219 -347.852591 25.418 -1773.911467 -1785.856101 -1795.932641 -1653.216386 18112 gdb_18113 C1OCC2N=COC12 3.79646 2.388430 1.827830 1.9824 60.08 -0.2559 0.0177 0.2736 731.1890 0.122398 -399.817440 -399.811578 -399.810634 -399.847495 22.647 -1486.349193 -1496.002164 -1504.299715 -1384.573508 18113 gdb_18114 C1CC2=CCCC2O1 4.21799 1.948520 1.428620 1.3470 73.56 -0.2358 0.0188 0.2545 888.5108 0.156699 -347.818363 -347.811667 -347.810722 -347.849343 26.118 -1771.865788 -1783.662330 -1793.738242 -1651.178237 18114 gdb_18115 C1CC2=CCOC2O1 4.16062 2.113910 1.571080 3.0075 66.44 -0.2500 0.0010 0.2510 811.2734 0.132789 -383.739270 -383.732828 -383.731884 -383.770124 24.456 -1585.900986 -1596.079182 -1604.969729 -1478.249307 18115 gdb_18116 C1CC2CCC=C2C1 4.07651 1.848790 1.366240 0.3341 80.68 -0.2222 0.0280 0.2501 948.1738 0.180625 -311.900317 -311.893418 -311.892474 -311.931335 27.732 -1959.625893 -1973.072784 -1984.335315 -1825.847250 18116 gdb_18117 C1CC2CCN=C2O1 4.30268 2.015600 1.466380 3.8226 68.65 -0.2416 0.0318 0.2735 854.5583 0.146078 -363.889045 -363.882746 -363.881802 -363.919398 24.842 -1667.615208 -1678.771690 -1688.255234 -1552.911583 18117 gdb_18118 C1CC2COCC2=C1 4.30572 1.875130 1.396510 1.5473 73.41 -0.2339 0.0163 0.2502 896.4386 0.156813 -347.815536 -347.808895 -347.807951 -347.846333 26.031 -1770.091820 -1781.922875 -1791.999414 -1649.289435 18118 gdb_18119 C1CC2OCC=C2C1 4.20775 1.941900 1.436960 1.7064 73.57 -0.2259 0.0171 0.2429 886.0225 0.156507 -347.817636 -347.810913 -347.809969 -347.848646 26.206 -1771.409589 -1783.189188 -1793.265727 -1650.740863 18119 gdb_18120 C1OC2CCN=C2O1 4.48752 2.114650 1.529780 2.4935 61.37 -0.2557 0.0163 0.2720 798.1677 0.121916 -399.805616 -399.799561 -399.798617 -399.835787 23.310 -1478.929526 -1488.461388 -1496.758940 -1377.226633 18120 gdb_18121 C1CN2CCN=C2O1 4.52719 2.105170 1.510490 4.1399 65.63 -0.2163 0.0568 0.2731 820.2103 0.134801 -379.939598 -379.933393 -379.932449 -379.969902 23.771 -1550.733499 -1561.059787 -1569.950334 -1442.376500 18121 gdb_18122 C1OC2COCC2=C1 4.45957 1.970340 1.468870 1.8697 66.37 -0.2394 0.0030 0.2424 835.4536 0.132638 -383.730092 -383.723647 -383.722703 -383.760811 24.519 -1580.141708 -1590.318022 -1599.208569 -1472.405315 18122 gdb_18123 C1CC2CCCC2C1 3.74044 1.812260 1.364970 0.1317 80.66 -0.2937 0.0770 0.3707 980.2523 0.204933 -313.108360 -313.101300 -313.100356 -313.139786 28.818 -2089.832128 -2104.955095 -2117.403619 -1942.938546 18123 gdb_18124 C1CC2CCOC2C1 3.56500 2.026250 1.545140 1.4946 73.14 -0.2399 0.0779 0.3179 886.4057 0.181097 -349.031993 -349.025215 -349.024271 -349.063055 27.175 -1905.577916 -1919.100107 -1930.362639 -1771.570859 18124 gdb_18125 C1CC2CCOC2O1 3.38935 2.251220 1.747380 2.7831 65.56 -0.2507 0.0687 0.3194 806.6921 0.157430 -384.961347 -384.954728 -384.953784 -384.993142 25.405 -1724.913682 -1736.757914 -1746.834454 -1604.481527 18125 gdb_18126 C1CC2COCC2C1 3.92164 1.838270 1.395880 1.6124 73.20 -0.2461 0.0726 0.3187 928.3766 0.181306 -349.026991 -349.020172 -349.019228 -349.058360 27.047 -1902.439116 -1915.935579 -1927.198111 -1768.624704 18126 gdb_18127 C1CC2COCC2O1 3.71530 2.065270 1.589200 1.6939 65.84 -0.2426 0.0737 0.3163 835.4823 0.157316 -384.949853 -384.943310 -384.942366 -384.980771 25.480 -1717.701093 -1729.593017 -1739.669556 -1596.718613 18127 gdb_18128 C1CC2OCCC2O1 3.40425 2.267060 1.781740 0.4262 66.40 -0.2454 0.0793 0.3247 799.6832 0.156783 -384.955577 -384.948891 -384.947947 -384.986712 25.735 -1721.292955 -1733.095144 -1743.171684 -1600.446644 18128 gdb_18129 C1CC2OCOC2C1 3.72005 2.102380 1.590880 1.6450 65.79 -0.2496 0.0759 0.3254 835.7134 0.157178 -384.957923 -384.951392 -384.950448 -384.988850 25.567 -1722.765091 -1734.664544 -1744.741084 -1601.788259 18129 gdb_18130 C1OC2COCC2O1 3.88565 2.142580 1.636330 0.0208 58.63 -0.2480 0.0721 0.3201 785.7649 0.133343 -420.873923 -420.867631 -420.866687 -420.904677 23.880 -1533.721102 -1543.992797 -1552.883345 -1425.750649 18130 gdb_18131 C1OCC2COCC12 4.11794 1.863220 1.426910 0.1434 65.86 -0.2463 0.0674 0.3137 877.5497 0.157570 -384.944126 -384.937510 -384.936566 -384.975606 25.319 -1714.107349 -1725.953464 -1736.030004 -1593.477529 18131 gdb_18132 CC1C2C(CN12)C#N 5.40940 1.316250 1.295100 4.4136 69.12 -0.2494 0.0233 0.2727 978.6846 0.131357 -342.749851 -342.742533 -342.741589 -342.781384 27.345 -1568.341401 -1577.969899 -1586.860447 -1461.011634 18132 gdb_18133 CC1C2CC(C#C)C12 3.22920 1.849680 1.471070 0.7979 77.20 -0.2504 0.0490 0.2994 919.0006 0.153407 -310.605302 -310.597524 -310.596580 -310.636980 30.315 -1774.843946 -1785.962150 -1796.038690 -1654.850420 18133 gdb_18134 CC1C2CC(C#C)N12 3.30864 1.950560 1.536780 1.6699 73.70 -0.2290 0.0311 0.2600 875.6619 0.141670 -326.641446 -326.633832 -326.632888 -326.672901 29.474 -1648.920460 -1659.252395 -1668.735939 -1535.164373 18134 gdb_18135 CC1C2CC(C#N)C12 3.23287 1.887800 1.495750 4.1684 71.81 -0.2765 0.0287 0.3052 888.8617 0.143229 -326.714419 -326.707008 -326.706063 -326.745942 28.173 -1694.711674 -1705.170994 -1714.653910 -1580.998258 18135 gdb_18136 CC1C2CC(C#N)N12 3.31253 1.995140 1.564470 3.9336 68.33 -0.2501 0.0096 0.2597 845.8068 0.131354 -342.748702 -342.741431 -342.740487 -342.780007 27.418 -1567.620393 -1577.278384 -1586.168932 -1460.147555 18136 gdb_18137 CC1C2NC(C#N)C12 3.35852 1.887780 1.512590 4.8074 68.37 -0.2368 0.0149 0.2517 867.9665 0.131465 -342.745508 -342.738164 -342.737220 -342.777033 27.669 -1565.616130 -1575.228313 -1584.118860 -1458.281343 18137 gdb_18138 CC1C2OC(C#C)C12 3.39873 1.905870 1.520230 1.7048 70.03 -0.2379 0.0191 0.2570 870.3645 0.129004 -346.519929 -346.512348 -346.511403 -346.551571 28.794 -1584.938387 -1594.402478 -1603.292398 -1478.037209 18138 gdb_18139 CC1C2OC(C#N)C12 3.39830 1.949710 1.547000 4.3023 64.75 -0.2618 -0.0030 0.2588 840.4784 0.118691 -362.625468 -362.618246 -362.617301 -362.656923 26.750 -1502.560888 -1511.361074 -1519.657998 -1401.919739 18139 gdb_18140 CN1C2CC(C#N)C12 3.43753 1.894850 1.529100 3.6264 68.91 -0.2498 0.0235 0.2733 857.6118 0.131199 -342.747309 -342.740017 -342.739072 -342.778758 27.325 -1566.746273 -1576.391087 -1585.281007 -1459.363796 18140 gdb_18141 OC1C2CC(C#C)C12 3.44730 1.947050 1.569270 1.5838 69.73 -0.2517 0.0386 0.2904 845.2785 0.129858 -346.532542 -346.525039 -346.524095 -346.563956 28.966 -1592.853158 -1602.366194 -1611.256742 -1485.808908 18141 gdb_18142 OC1C2CC(C#N)C12 3.47269 1.970780 1.595040 4.0648 64.44 -0.2725 0.0249 0.2974 818.9419 0.119754 -362.641226 -362.634155 -362.633210 -362.672406 26.754 -1512.449175 -1521.344115 -1529.641039 -1411.635461 18142 gdb_18143 OC1C2NC(C#N)C12 3.61233 1.901210 1.571630 5.6616 61.01 -0.2470 0.0056 0.2526 813.6585 0.108208 -378.670190 -378.663367 -378.662423 -378.701221 25.924 -1382.020174 -1390.181556 -1397.886112 -1287.490336 18143 gdb_18144 OC1C2OC(C#C)C12 3.60256 1.950520 1.584760 1.7047 62.67 -0.2368 0.0082 0.2450 813.0111 0.105671 -382.443665 -382.436526 -382.435582 -382.474876 27.230 -1400.748808 -1408.712524 -1416.417080 -1306.692111 18144 gdb_18145 OC1C2OC(C#N)C12 3.62096 1.982240 1.609000 4.6535 57.49 -0.2601 -0.0140 0.2461 785.9740 0.095255 -398.547720 -398.540918 -398.539974 -398.578752 25.244 -1317.440085 -1324.726092 -1331.837652 -1229.648439 18145 gdb_18146 CC1C2C(CN12)C=O 4.93314 1.277230 1.227840 2.4009 69.24 -0.2421 -0.0275 0.2146 1027.1538 0.141722 -363.821011 -363.813352 -363.812408 -363.853250 28.218 -1624.923260 -1635.226331 -1644.709874 -1511.403117 18146 gdb_18147 CC1C2CC(C=O)C12 3.00672 2.015700 1.551020 2.5748 71.53 -0.2402 -0.0195 0.2207 884.2970 0.153225 -347.782151 -347.774365 -347.773420 -347.814299 29.084 -1749.142432 -1760.254989 -1770.330901 -1629.187812 18147 gdb_18148 CC1C2CC(C=O)N12 3.10320 2.110770 1.613980 3.1919 68.03 -0.2337 -0.0267 0.2070 844.9537 0.141471 -363.817750 -363.810179 -363.809235 -363.849478 28.265 -1622.876953 -1633.235245 -1642.718788 -1509.036153 18148 gdb_18149 CC1C2CN(C=O)C12 3.64244 1.688880 1.465160 4.0944 69.82 -0.2332 0.0248 0.2581 909.5613 0.142446 -363.849088 -363.841520 -363.840576 -363.881199 27.981 -1642.541831 -1652.902004 -1662.385548 -1528.941366 18149 gdb_18150 CC1C2OC(C=O)C12 3.25645 1.986960 1.596100 3.6670 64.91 -0.2475 -0.0283 0.2192 844.1381 0.129009 -383.696881 -383.689427 -383.688483 -383.728618 27.529 -1559.301507 -1568.844664 -1577.735211 -1452.203918 18150 gdb_18151 CN1C2CC(C=O)C12 3.20606 2.022360 1.590380 2.8425 68.34 -0.2379 -0.0256 0.2123 851.4182 0.141140 -363.815329 -363.807627 -363.806683 -363.847608 28.231 -1621.357754 -1631.633842 -1641.117385 -1507.862711 18151 gdb_18152 OC1C2CC(C=O)C12 3.66839 1.620240 1.387100 4.3555 65.01 -0.2312 -0.0163 0.2149 914.7092 0.130010 -383.708161 -383.700665 -383.699720 -383.740272 27.828 -1566.379808 -1575.896610 -1584.786530 -1459.516908 18152 gdb_18153 OC1C2CN(C=O)C12 3.78852 1.757470 1.538180 4.3794 62.71 -0.2340 0.0216 0.2556 846.5761 0.118972 -399.771867 -399.764692 -399.763748 -399.803455 26.557 -1457.751725 -1466.580777 -1474.878328 -1356.938012 18153 gdb_18154 OC1C2OC(C=O)C12 3.35485 2.173130 1.719340 3.9006 57.48 -0.2417 -0.0427 0.1991 768.0597 0.105816 -419.622788 -419.615821 -419.614876 -419.654123 25.767 -1376.474249 -1384.545270 -1392.249198 -1282.239340 18154 gdb_18155 CN=C1OC2C(C)C12 4.29273 1.485510 1.394120 2.1527 71.79 -0.2464 0.0237 0.2701 973.6356 0.141311 -363.831217 -363.823239 -363.822295 -363.863662 29.075 -1631.327617 -1641.430512 -1650.914056 -1517.936741 18155 gdb_18156 CN=C1OC2C(O)C12 4.53486 1.490570 1.418690 1.9165 64.51 -0.2460 0.0149 0.2609 923.9974 0.117840 -399.753047 -399.745501 -399.744556 -399.785080 27.621 -1445.942006 -1454.538252 -1462.835176 -1345.407534 18156 gdb_18157 CC1C2C(CO)CN12 3.63378 1.456000 1.291370 2.7684 71.07 -0.2238 0.0688 0.2927 1019.4667 0.165715 -365.003599 -364.995354 -364.994410 -365.036333 30.777 -1739.156254 -1750.868709 -1761.538245 -1612.575766 18157 gdb_18158 CC1C2CC(CO)C12 3.46939 1.466980 1.283310 1.2194 74.81 -0.2474 0.0772 0.3246 1040.0882 0.177226 -348.966325 -348.957958 -348.957014 -348.999028 31.690 -1864.370655 -1876.895734 -1888.158266 -1731.393340 18158 gdb_18159 CC1C2CC(CO)N12 3.08984 1.736740 1.462030 2.6830 70.83 -0.2325 0.0686 0.3011 946.8955 0.166014 -365.005394 -364.997349 -364.996405 -365.037769 30.596 -1740.282632 -1752.120590 -1762.790125 -1613.476869 18159 gdb_18160 CC1C2OC(CO)C12 3.58837 1.573500 1.386900 2.4744 67.38 -0.2421 0.0658 0.3079 961.4569 0.153647 -384.888069 -384.880195 -384.879251 -384.920299 29.779 -1678.931077 -1689.987786 -1700.064326 -1558.771889 18160 gdb_18161 CCC1CC2C(C)C12 3.39037 1.455160 1.276050 0.1865 81.82 -0.2454 0.0833 0.3286 1095.1606 0.200687 -313.045780 -313.037220 -313.036276 -313.078536 32.957 -2050.562615 -2064.744318 -2077.192842 -1904.503620 18161 gdb_18162 CCC1CC2C(O)C12 3.53298 1.514470 1.334000 1.4518 74.58 -0.2443 0.0760 0.3204 1026.3425 0.177149 -348.973420 -348.965164 -348.964220 -349.005840 31.635 -1868.822831 -1881.417564 -1892.680096 -1735.667931 18162 gdb_18163 CCC1OC2C(C)C12 3.29993 1.569240 1.372650 1.5292 74.57 -0.2309 0.0769 0.3078 1022.1971 0.176616 -348.966472 -348.958178 -348.957234 -348.999122 31.391 -1864.462898 -1877.033786 -1888.296318 -1731.452326 18163 gdb_18164 CCC1OC2C(O)C12 3.69075 1.598610 1.425570 1.6020 67.11 -0.2333 0.0662 0.2995 954.8407 0.153292 -384.892920 -384.885108 -384.884164 -384.924965 29.797 -1681.975124 -1693.070738 -1703.147277 -1561.699846 18164 gdb_18165 CN1C2CC(CO)C12 3.69558 1.472990 1.304320 1.3336 71.69 -0.2293 0.0733 0.3026 1007.6918 0.165185 -364.999423 -364.991155 -364.990211 -365.032150 30.827 -1736.535776 -1748.233799 -1758.903334 -1609.950896 18165 gdb_18166 COC1CC2C(C)C12 3.44007 1.627980 1.392990 1.0792 75.35 -0.2428 0.0816 0.3244 997.2018 0.176752 -348.966039 -348.957693 -348.956749 -348.998675 31.264 -1864.191187 -1876.729444 -1887.991976 -1731.171829 18166 gdb_18167 COC1CC2C(O)C12 3.57028 1.742670 1.487640 2.5443 67.52 -0.2382 0.0720 0.3102 915.5523 0.153842 -384.894663 -384.886930 -384.885985 -384.926528 29.478 -1683.068872 -1694.214059 -1704.289971 -1562.680643 18167 gdb_18168 COC1CC2C1N2C 4.80237 1.297480 1.274930 1.8173 72.27 -0.2302 0.0844 0.3147 1053.8352 0.164614 -364.996232 -364.988022 -364.987077 -365.028766 30.414 -1734.533395 -1746.267813 -1756.936721 -1607.827405 18168 gdb_18169 COC1CN2C(C)C12 3.59413 1.623150 1.407420 1.5947 71.60 -0.2291 0.0680 0.2971 973.7368 0.165229 -365.002756 -364.994585 -364.993641 -365.035242 30.351 -1738.627264 -1750.386155 -1761.055690 -1611.891153 18169 gdb_18170 OCC1CC2C(O)C12 3.61237 1.532130 1.342650 1.3874 67.48 -0.2466 0.0746 0.3212 970.7585 0.153756 -384.894454 -384.886389 -384.885445 -384.926790 30.375 -1682.937722 -1693.874577 -1703.951116 -1562.845050 18170 gdb_18171 OCC1OC2C(O)C12 3.77155 1.608650 1.434450 2.0997 59.79 -0.2420 0.0481 0.2901 902.2791 0.130075 -420.813476 -420.805961 -420.805017 -420.845322 28.405 -1495.790066 -1505.294317 -1514.184865 -1388.504852 18171 gdb_18172 C#CC1=CCC2CC12 4.67068 1.601430 1.297490 0.8148 79.59 -0.2197 -0.0172 0.2024 940.5943 0.131115 -309.439158 -309.432253 -309.431308 -309.469972 27.457 -1670.929710 -1680.818625 -1689.708545 -1563.764978 18172 gdb_18173 C#CC1=CCC2NC12 4.83851 1.603700 1.300770 1.7502 76.27 -0.2246 -0.0212 0.2034 922.0746 0.119719 -325.477625 -325.470865 -325.469921 -325.508348 26.625 -1546.463928 -1555.554650 -1563.852202 -1445.619466 18173 gdb_18174 C#CC1=CCC2OC12 4.97666 1.605410 1.307480 1.8753 72.15 -0.2330 -0.0320 0.2010 903.7179 0.106881 -345.360780 -345.354110 -345.353166 -345.391465 25.889 -1485.413577 -1493.672223 -1501.376778 -1391.282834 18174 gdb_18175 C#CC1=NCC2CN12 4.85604 1.739350 1.392480 1.7264 70.79 -0.2450 -0.0387 0.2062 864.4572 0.107990 -341.529792 -341.523196 -341.522252 -341.560415 25.338 -1430.595018 -1438.899472 -1446.604028 -1336.065180 18175 gdb_18176 N#CC1=CCC2CC12 4.67343 1.611700 1.304390 4.6091 72.98 -0.2517 -0.0423 0.2094 914.3592 0.120988 -325.545176 -325.538663 -325.537719 -325.575805 25.235 -1588.852788 -1598.098506 -1606.396057 -1487.949341 18176 gdb_18177 N#CC1=CCC2NC12 4.84864 1.613500 1.308090 5.0155 69.65 -0.2561 -0.0464 0.2097 895.6620 0.109561 -341.583385 -341.577015 -341.576070 -341.613925 24.410 -1464.225108 -1472.671379 -1480.375307 -1369.643187 18177 gdb_18178 N#CC1=CCC2OC12 4.98565 1.614980 1.314500 4.7076 65.58 -0.2693 -0.0579 0.2114 877.6296 0.096696 -361.465398 -361.459114 -361.458170 -361.495902 23.690 -1402.458142 -1410.069826 -1417.181386 -1314.591194 18178 gdb_18179 N#CC1=CCN2CC12 4.97150 1.612320 1.321400 3.5137 69.57 -0.2450 -0.0527 0.1923 888.6318 0.109200 -341.578687 -341.572324 -341.571380 -341.609211 24.279 -1461.277071 -1469.727734 -1477.432290 -1366.685109 18179 gdb_18180 N#CC1=NCC2CN12 4.85858 1.749890 1.399010 5.2240 64.62 -0.2696 -0.0660 0.2037 840.4245 0.097596 -357.630914 -357.624663 -357.623718 -357.661356 23.364 -1345.445812 -1353.077576 -1360.188508 -1257.179769 18180 gdb_18181 C#CC1C=CC2CC12 4.14947 1.800680 1.472770 0.7901 74.63 -0.2326 0.0137 0.2462 869.7665 0.131134 -309.426802 -309.419945 -309.419001 -309.457634 27.291 -1663.176209 -1673.095244 -1681.985791 -1556.022772 18181 gdb_18182 C#CC1C=CC2CN12 4.25533 1.893570 1.535990 1.5216 71.18 -0.2274 0.0039 0.2312 828.7534 0.119243 -325.461672 -325.454964 -325.454020 -325.492347 26.386 -1536.453276 -1545.576630 -1553.874181 -1435.578695 18182 gdb_18183 C#CC1C=CC2NC12 4.26562 1.812530 1.478710 1.9700 71.30 -0.2336 0.0065 0.2401 851.8842 0.119667 -325.463605 -325.456873 -325.455929 -325.494362 26.492 -1537.666251 -1546.774544 -1555.072096 -1436.843125 18183 gdb_18184 C#CC1C=CC2OC12 4.35013 1.829990 1.497650 2.0220 67.22 -0.2520 -0.0080 0.2439 830.9090 0.106897 -345.346756 -345.340113 -345.339169 -345.377506 25.715 -1476.613391 -1484.888979 -1492.593535 -1382.523436 18184 gdb_18185 C#CC1N=CN2CC12 4.39953 1.862790 1.537490 1.8101 66.67 -0.2526 -0.0075 0.2451 814.5841 0.108035 -341.522007 -341.515436 -341.514492 -341.552682 25.223 -1425.709861 -1434.030002 -1441.734558 -1331.212653 18185 gdb_18186 N#CC1C=CC2CC12 4.15678 1.826070 1.488050 4.2036 69.37 -0.2525 -0.0049 0.2476 842.5021 0.120954 -325.535742 -325.529267 -325.528322 -325.566383 25.136 -1582.932868 -1592.202431 -1600.499355 -1482.036951 18186 gdb_18187 N#CC1C=CC2CN12 4.26313 1.921000 1.552610 4.0808 65.94 -0.2469 -0.0155 0.2314 802.3141 0.108974 -341.568633 -341.562289 -341.561345 -341.599124 24.298 -1454.968095 -1463.430682 -1471.135237 -1360.355426 18187 gdb_18188 N#CC1C=CC2NC12 4.26947 1.843340 1.498020 5.2254 66.04 -0.2548 -0.0120 0.2428 823.2749 0.109472 -341.572258 -341.565912 -341.564968 -341.602809 24.343 -1457.242815 -1465.704147 -1473.408702 -1362.667796 18188 gdb_18189 N#CC1C=CC2OC12 4.35918 1.856660 1.513580 5.0850 62.03 -0.2742 -0.0272 0.2469 803.9515 0.096673 -361.453982 -361.447722 -361.446778 -361.484524 23.586 -1395.294499 -1402.921244 -1410.032803 -1307.451397 18189 gdb_18190 N#CC1N=CN2CC12 4.40881 1.888630 1.554530 3.6031 61.61 -0.2716 -0.0276 0.2440 788.0647 0.097741 -357.628177 -357.621973 -357.621029 -357.658664 23.139 -1343.728320 -1351.389577 -1358.501137 -1255.490514 18190 gdb_18191 C#CC1CCC2CC12 4.11819 1.645310 1.358990 0.8649 76.63 -0.2515 0.0593 0.3108 943.8150 0.155167 -310.638422 -310.631206 -310.630262 -310.669624 28.800 -1795.627044 -1807.097908 -1817.174448 -1675.334823 18191 gdb_18192 C#CC1CCC2CN12 4.21177 1.730900 1.418140 1.7662 73.12 -0.2336 0.0447 0.2783 900.5973 0.143344 -326.673850 -326.666770 -326.665826 -326.704933 27.916 -1669.254261 -1679.921287 -1689.404830 -1555.264741 18192 gdb_18193 C#CC1CCC2NC12 4.28939 1.651340 1.369460 1.9095 73.52 -0.2347 0.0604 0.2952 923.0557 0.143763 -326.680455 -326.673369 -326.672425 -326.711567 28.006 -1673.398958 -1684.062219 -1693.545762 -1559.427636 18193 gdb_18194 C#CC1CCC2OC12 4.39812 1.660340 1.381520 2.0546 69.67 -0.2525 0.0530 0.3055 903.4423 0.130931 -346.564574 -346.557567 -346.556623 -346.595692 27.222 -1612.953526 -1622.777807 -1631.668355 -1505.723533 18194 gdb_18195 C#CC1COC2CC12 4.28899 1.686120 1.401190 0.9542 69.08 -0.2354 0.0494 0.2848 891.7290 0.130966 -346.552350 -346.545353 -346.544409 -346.583440 27.324 -1605.282856 -1615.113412 -1624.003960 -1498.035293 18195 gdb_18196 C#CC1OCC2CC12 4.30183 1.736340 1.432350 1.8029 69.95 -0.2569 0.0375 0.2943 883.4673 0.130906 -346.555801 -346.548822 -346.547878 -346.586868 27.156 -1607.448390 -1617.290241 -1626.180788 -1500.186394 18196 gdb_18197 C#CC1OCC2NC12 4.36705 1.760130 1.444100 3.1157 66.89 -0.2441 0.0389 0.2830 863.6329 0.119336 -362.592978 -362.586089 -362.585144 -362.624055 26.392 -1482.173120 -1491.182267 -1499.479191 -1381.294774 18197 gdb_18198 C#CC1OCC2OC12 4.46408 1.774530 1.460420 2.3780 63.06 -0.2575 0.0322 0.2896 843.1994 0.106493 -382.475902 -382.469094 -382.468150 -382.506989 25.599 -1420.977815 -1429.149237 -1436.853793 -1326.843308 18198 gdb_18199 N#CC1CCC2CC12 4.11593 1.665010 1.371220 4.3000 71.35 -0.2872 0.0401 0.3273 915.9564 0.145026 -326.747701 -326.740861 -326.739917 -326.778723 26.648 -1715.596428 -1726.414056 -1735.897599 -1601.568630 18199 gdb_18200 N#CC1CCC2CN12 4.21313 1.751590 1.431020 4.5661 67.89 -0.2537 0.0241 0.2778 873.7271 0.133128 -342.781334 -342.774617 -342.773673 -342.812244 25.824 -1588.097267 -1598.102898 -1606.993446 -1480.376562 18200 gdb_18201 N#CC1CCC2NC12 4.28881 1.673280 1.383650 5.1039 68.25 -0.2546 0.0408 0.2954 894.4297 0.133597 -342.789576 -342.782867 -342.781923 -342.820509 25.855 -1593.269196 -1603.279847 -1612.170395 -1485.562924 18201 gdb_18202 N#CC1CCC2OC12 4.40188 1.678900 1.393110 5.0854 64.46 -0.2806 0.0323 0.3128 876.2305 0.120743 -362.672407 -362.665775 -362.664831 -362.703341 25.089 -1532.015533 -1541.185949 -1549.483501 -1431.047452 18202 gdb_18203 N#CC1CCN2CC12 4.29132 1.679260 1.397070 3.0388 67.92 -0.2503 0.0318 0.2821 887.4685 0.133273 -342.782212 -342.775493 -342.774549 -342.813174 25.757 -1588.648220 -1598.652596 -1607.543144 -1480.960146 18203 gdb_18204 N#CC1COC2CC12 4.29101 1.706570 1.413930 3.1575 64.03 -0.2540 0.0291 0.2831 864.3754 0.120746 -362.660087 -362.653462 -362.652518 -362.690988 25.207 -1524.284622 -1533.459431 -1541.756983 -1423.295834 18204 gdb_18205 N#CC1NCC2CC12 3.54164 1.936000 1.551260 5.0959 66.92 -0.2490 0.0236 0.2726 843.3979 0.133351 -342.776793 -342.769903 -342.768959 -342.808306 26.116 -1585.247749 -1595.144821 -1604.035368 -1477.905432 18205 gdb_18206 N#CC1NCC2NC12 4.34367 1.730120 1.416600 5.7024 65.17 -0.2363 0.0317 0.2680 865.4388 0.121634 -358.820453 -358.813753 -358.812809 -358.851401 25.456 -1464.040620 -1473.167739 -1481.465290 -1362.721135 18206 gdb_18207 N#CC1NCC2OC12 4.45911 1.735740 1.426500 5.7085 61.33 -0.2492 0.0240 0.2732 847.2622 0.108777 -378.702990 -378.696377 -378.695433 -378.733926 24.689 -1402.602469 -1410.895628 -1418.600184 -1308.013018 18207 gdb_18208 N#CC1OCC2CC12 4.28699 1.762330 1.448590 4.8877 64.71 -0.2803 0.0164 0.2967 855.6035 0.120626 -362.662364 -362.655730 -362.654786 -362.693280 25.112 -1525.713460 -1534.882621 -1543.180173 -1424.734084 18208 gdb_18209 N#CC1OCC2NC12 4.34273 1.794860 1.466720 6.0206 61.66 -0.2647 0.0181 0.2828 833.6846 0.109055 -378.699600 -378.693053 -378.692108 -378.730544 24.341 -1400.475214 -1408.809788 -1416.513716 -1305.890782 18209 gdb_18210 N#CC1OCC2OC12 4.44629 1.805310 1.480400 5.5473 57.88 -0.2848 0.0100 0.2947 814.7366 0.096187 -398.581090 -398.574625 -398.573681 -398.612036 23.567 -1338.380061 -1345.877538 -1352.989098 -1250.534448 18210 gdb_18211 O=CC1=CCC2CC12 4.26010 1.674360 1.312180 3.4233 72.74 -0.2463 -0.0546 0.1916 922.9412 0.131558 -346.618288 -346.611543 -346.610599 -346.649252 25.961 -1646.659545 -1656.648233 -1665.538780 -1539.332915 18211 gdb_18212 O=CC1=CCC2NC12 4.40147 1.679760 1.318480 3.5320 69.28 -0.2431 -0.0571 0.1860 903.1986 0.120161 -362.657017 -362.650407 -362.649463 -362.687898 25.141 -1522.358169 -1531.542391 -1539.839943 -1421.356831 18212 gdb_18213 O=CC1=CCC2OC12 4.51997 1.681160 1.325500 4.0482 65.17 -0.2551 -0.0661 0.1891 885.2871 0.107304 -382.539256 -382.532724 -382.531780 -382.570120 24.427 -1460.733020 -1469.077635 -1476.782191 -1366.458578 18213 gdb_18214 O=CC1=CCN2CC12 4.49186 1.680660 1.330480 3.1189 69.14 -0.2351 -0.0643 0.1708 896.4980 0.119771 -362.652075 -362.645458 -362.644514 -362.682976 25.029 -1519.257020 -1528.436849 -1536.734400 -1418.268231 18214 gdb_18215 O=CC1=CNC2CC12 4.44742 1.682960 1.322670 5.5259 71.54 -0.2043 -0.0284 0.1759 897.5887 0.120235 -362.670889 -362.664105 -362.663160 -362.701807 25.908 -1531.062974 -1540.138009 -1548.434933 -1430.084853 18215 gdb_18216 O=CC1=NCC2CN12 4.42949 1.822030 1.405610 3.4700 63.78 -0.2557 -0.0757 0.1800 848.6000 0.108288 -378.706656 -378.700132 -378.699188 -378.737565 24.096 -1404.902917 -1413.251924 -1420.956480 -1310.296523 18216 gdb_18217 O=CC1C=CC2CC12 4.40063 1.629770 1.349110 3.0169 70.27 -0.2408 -0.0246 0.2162 907.7903 0.131258 -346.606277 -346.599434 -346.598490 -346.637773 26.065 -1639.122534 -1649.049726 -1657.940274 -1532.129739 18217 gdb_18218 O=CC1C=CC2CN12 4.26701 1.829420 1.489740 2.1035 65.61 -0.2300 -0.0300 0.2000 835.9488 0.118971 -362.641142 -362.634344 -362.633400 -362.672885 25.234 -1512.396464 -1521.462714 -1529.760265 -1411.936038 18218 gdb_18219 O=CC1C=CC2NC12 4.44653 1.680030 1.382900 3.6970 66.80 -0.2348 -0.0261 0.2087 876.5204 0.119890 -362.645439 -362.638754 -362.637810 -362.676720 25.231 -1515.092870 -1524.230029 -1532.527580 -1414.342535 18219 gdb_18220 O=CC1C=CC2OC12 4.53132 1.697980 1.400760 3.0811 62.69 -0.2471 -0.0372 0.2100 854.4334 0.107078 -382.527785 -382.521187 -382.520243 -382.559020 24.492 -1453.534865 -1461.838064 -1469.542619 -1359.493228 18220 gdb_18221 O=CC1N=CN2CC12 4.05962 2.016730 1.566270 0.9592 61.28 -0.2470 -0.0365 0.2105 788.7729 0.108012 -378.702468 -378.695922 -378.694977 -378.733597 24.016 -1402.274910 -1410.610112 -1418.314040 -1307.806567 18221 gdb_18222 O=CN1C=CC2CC12 4.96468 1.673840 1.359170 3.6579 69.76 -0.2134 -0.0100 0.2034 881.5588 0.120558 -362.680028 -362.673555 -362.672611 -362.710690 25.018 -1536.797779 -1546.067969 -1554.365521 -1435.659016 18222 gdb_18223 O=CN1C=NC2CC12 5.11977 1.694720 1.384340 3.4822 64.72 -0.2440 -0.0307 0.2133 854.8272 0.109018 -378.737634 -378.731292 -378.730348 -378.768257 23.892 -1424.341891 -1432.805105 -1440.509660 -1329.556029 18223 gdb_18224 O=CC1CCC2CC12 4.17912 1.526480 1.279460 3.0159 71.76 -0.2412 -0.0165 0.2247 973.2623 0.155354 -347.817171 -347.810011 -347.809067 -347.848858 27.528 -1771.117797 -1782.623175 -1792.699714 -1650.873895 18224 gdb_18225 O=CC1CCC2CN12 3.96622 1.758080 1.452060 2.1730 67.24 -0.2419 -0.0260 0.2159 884.1812 0.143324 -363.853399 -363.846328 -363.845383 -363.885098 26.659 -1645.247022 -1655.919067 -1665.401983 -1531.388024 18225 gdb_18226 O=CC1CCC2NC12 4.32372 1.546260 1.297240 3.5441 68.53 -0.2331 -0.0155 0.2176 947.1662 0.143918 -363.860254 -363.853187 -363.852243 -363.891926 26.759 -1649.548596 -1660.223152 -1669.706695 -1535.672655 18226 gdb_18227 O=CC1CCC2OC12 4.43449 1.552400 1.306220 3.1452 64.67 -0.2473 -0.0238 0.2235 928.0424 0.131021 -383.743720 -383.736714 -383.735770 -383.775442 26.008 -1588.693401 -1598.517682 -1607.408229 -1481.586400 18227 gdb_18228 O=CC1CCN2CC12 3.90078 1.748500 1.494970 1.4450 67.76 -0.2356 -0.0244 0.2112 875.7392 0.143615 -363.852963 -363.845919 -363.844975 -363.884610 26.518 -1644.973428 -1655.662416 -1665.145960 -1531.081799 18228 gdb_18229 O=CC1COC2CC12 3.82897 1.821740 1.553850 2.6029 63.84 -0.2386 -0.0274 0.2112 841.6837 0.131102 -383.731004 -383.724021 -383.723077 -383.762677 25.999 -1580.713996 -1590.552710 -1599.443257 -1473.576247 18229 gdb_18230 O=CC1NCC2OC12 4.46867 1.620980 1.346950 3.7607 61.39 -0.2318 -0.0245 0.2073 892.9151 0.119123 -399.778407 -399.771404 -399.770460 -399.810246 25.644 -1461.855634 -1470.792617 -1479.090169 -1361.199425 18230 gdb_18231 O=CC1OCC2CC12 3.90795 1.837290 1.559560 3.7792 64.64 -0.2452 -0.0203 0.2249 843.6223 0.130871 -383.734118 -383.727168 -383.726224 -383.765657 25.883 -1582.668059 -1592.527481 -1601.418028 -1475.446224 18231 gdb_18232 O=CC1OCC2NC12 4.33163 1.693470 1.389540 4.0751 61.33 -0.2402 -0.0237 0.2165 875.0670 0.119327 -399.775675 -399.768736 -399.767791 -399.807451 25.328 -1460.141279 -1469.118423 -1477.415347 -1359.445538 18232 gdb_18233 O=CC1OCC2OC12 4.44415 1.701240 1.400140 3.5036 57.63 -0.2540 -0.0325 0.2214 856.3091 0.106411 -419.657894 -419.651032 -419.650088 -419.689686 24.567 -1398.503580 -1406.640490 -1414.345045 -1304.555443 18233 gdb_18234 O=CN1CCC2CC12 4.47218 1.617240 1.325640 4.1123 69.83 -0.2262 0.0324 0.2586 930.7036 0.144294 -363.883918 -363.876874 -363.875930 -363.915630 26.577 -1664.397969 -1675.086957 -1684.570501 -1550.547129 18234 gdb_18235 CN=C1OCC2CC12 4.68178 1.627820 1.340590 2.7293 71.74 -0.2387 0.0301 0.2688 946.2159 0.143483 -363.867293 -363.859948 -363.859003 -363.899099 27.308 -1653.965632 -1664.465740 -1673.948656 -1540.173777 18235 gdb_18236 CN=C1OCC2CN12 4.69898 1.712230 1.390420 3.4990 67.99 -0.2440 0.0320 0.2760 906.1675 0.131548 -379.903874 -379.896616 -379.895672 -379.935726 26.415 -1528.316367 -1537.981888 -1546.872436 -1420.930752 18236 gdb_18237 CN=C1OCC2NC12 4.81190 1.635890 1.341470 3.2542 68.41 -0.2370 0.0205 0.2575 927.3358 0.132002 -379.904123 -379.896913 -379.895969 -379.935859 26.516 -1528.472617 -1538.168259 -1547.058806 -1421.014211 18237 gdb_18238 CN=C1OCC2OC12 4.90065 1.644390 1.349790 2.8281 64.59 -0.2502 0.0064 0.2566 907.4719 0.119141 -399.786037 -399.778922 -399.777978 -399.817729 25.767 -1466.643528 -1475.510230 -1483.807781 -1365.895075 18238 gdb_18239 CCC1=CCC2CC12 3.95550 1.506440 1.272020 0.2259 80.85 -0.2168 0.0296 0.2464 1047.7536 0.178430 -311.877202 -311.869478 -311.868534 -311.909310 30.029 -1945.121023 -1958.050218 -1969.312750 -1812.026364 18239 gdb_18240 CCC1=CCC2NC12 4.06845 1.508790 1.272720 1.4703 77.43 -0.2238 0.0227 0.2464 1029.2206 0.167005 -327.915679 -327.908082 -327.907138 -327.947709 29.232 -1820.661515 -1832.781224 -1843.450760 -1693.895285 18240 gdb_18241 CCC1=CCC2OC12 4.16556 1.507970 1.279640 1.8274 73.30 -0.2344 0.0092 0.2435 1010.5399 0.154189 -347.799384 -347.791873 -347.790929 -347.831383 28.515 -1759.956295 -1771.241416 -1781.317956 -1639.908175 18241 gdb_18242 COC1=NCC2CN12 4.67769 1.736130 1.396710 1.1201 65.51 -0.2365 0.0336 0.2701 897.5771 0.132370 -379.905188 -379.898180 -379.897236 -379.936413 26.054 -1529.140914 -1538.963312 -1547.853860 -1421.361851 18242 gdb_18243 OCC1=CCC2CC12 4.43146 1.486580 1.219280 1.4740 73.51 -0.2158 0.0329 0.2487 1010.1224 0.154693 -347.796684 -347.789138 -347.788194 -347.828544 28.853 -1758.262020 -1769.525179 -1779.601719 -1638.126677 18243 gdb_18244 OCC1=CCC2NC12 4.50364 1.481070 1.224750 1.8554 69.59 -0.2296 0.0190 0.2486 990.6616 0.143671 -363.836595 -363.829339 -363.828394 -363.868148 27.836 -1634.702361 -1645.258317 -1654.741233 -1520.751746 18244 gdb_18245 OCC1=CCC2OC12 4.68652 1.488730 1.223070 1.8546 66.01 -0.2328 0.0122 0.2450 972.9696 0.130444 -383.718769 -383.711439 -383.710495 -383.750512 27.332 -1573.036424 -1582.657392 -1591.547939 -1465.942600 18245 gdb_18246 OCC1=CCN2CC12 4.71476 1.482560 1.231070 2.3452 69.99 -0.2136 0.0218 0.2354 984.9166 0.142966 -363.832034 -363.824636 -363.823692 -363.863810 27.879 -1631.840292 -1642.307142 -1651.790686 -1518.029612 18246 gdb_18247 OCC1=NCC2CN12 4.60374 1.628830 1.323210 3.3155 65.26 -0.2516 -0.0002 0.2514 919.8980 0.132003 -379.901673 -379.894587 -379.893642 -379.933032 26.588 -1526.935220 -1536.708673 -1545.598593 -1419.240243 18247 gdb_18248 CCC1C=CC2CC12 4.19014 1.534060 1.276330 0.2514 79.64 -0.2242 0.0219 0.2461 1026.6961 0.178484 -311.870444 -311.862833 -311.861888 -311.902261 29.896 -1940.880317 -1953.880421 -1965.142325 -1807.603053 18248 gdb_18249 CCC1C=CC2NC12 4.21110 1.576110 1.304430 1.4465 76.14 -0.2295 0.0143 0.2438 995.3698 0.167120 -327.909466 -327.901987 -327.901042 -327.941233 29.052 -1816.762802 -1828.956557 -1839.625465 -1689.831536 18249 gdb_18250 CCC1C=CC2OC12 4.28034 1.591030 1.318270 1.7293 71.96 -0.2440 0.0002 0.2442 972.8516 0.154359 -347.793290 -347.785902 -347.784958 -347.825032 28.299 -1756.132255 -1767.494560 -1777.571100 -1635.922866 18250 gdb_18251 COC1C=CC2CC12 4.29283 1.667610 1.371410 0.8920 73.21 -0.2304 0.0113 0.2418 944.6502 0.154503 -347.783888 -347.776467 -347.775523 -347.815698 28.248 -1750.232415 -1761.574013 -1771.650552 -1630.065697 18251 gdb_18252 COC1C=CC2NC12 4.42446 1.665060 1.366210 1.9993 69.69 -0.2293 0.0048 0.2342 930.3627 0.142982 -363.818672 -363.811363 -363.810419 -363.850448 27.462 -1623.455517 -1633.978215 -1643.461759 -1509.644837 18252 gdb_18253 COC1C=CC2OC12 4.52059 1.671890 1.373780 2.7628 65.49 -0.2486 -0.0093 0.2393 911.4802 0.130198 -383.701367 -383.694134 -383.693190 -383.733151 26.728 -1562.116512 -1571.798348 -1580.688896 -1455.048416 18253 gdb_18254 OCC1C=CC2CC12 4.28031 1.567860 1.300590 1.4043 72.35 -0.2246 0.0235 0.2481 963.6647 0.155136 -347.792019 -347.784653 -347.783709 -347.823559 28.578 -1755.334691 -1766.710801 -1776.787341 -1634.998545 18254 gdb_18255 OCC1C=CC2CN12 4.10651 1.759540 1.397490 2.4454 68.51 -0.2276 0.0036 0.2312 894.9391 0.143706 -363.830569 -363.823552 -363.822607 -363.861731 27.393 -1630.920991 -1641.626922 -1651.109838 -1516.725021 18255 gdb_18256 OCC1C=CC2NC12 4.25202 1.604090 1.325600 2.0189 68.60 -0.2357 0.0064 0.2420 934.7658 0.143923 -363.831000 -363.823798 -363.822853 -363.862479 27.739 -1631.191448 -1641.781290 -1651.264206 -1517.194398 18256 gdb_18257 OCC1C=CC2OC12 4.37552 1.627600 1.344040 0.7804 64.68 -0.2445 0.0014 0.2459 910.5062 0.130953 -383.714844 -383.707685 -383.706741 -383.746325 27.016 -1570.573451 -1580.301723 -1589.192270 -1463.315220 18257 gdb_18258 CCC1CCC2CC12 3.96536 1.457690 1.216670 0.1844 81.03 -0.2591 0.0856 0.3448 1089.9951 0.202471 -313.081200 -313.073268 -313.072324 -313.113287 31.358 -2072.788984 -2087.364763 -2099.813286 -1926.310185 18258 gdb_18259 CCC1CCC2OC12 4.15230 1.486990 1.242890 1.7613 73.93 -0.2541 0.0886 0.3427 1041.8066 0.178332 -349.009103 -349.001373 -349.000429 -349.041131 29.765 -1891.214235 -1904.139037 -1915.401569 -1757.813351 18259 gdb_18260 CCC1COC2CC12 4.13146 1.493500 1.249520 1.5160 73.54 -0.2264 0.0832 0.3096 1036.2431 0.178336 -348.995921 -348.988208 -348.987264 -349.027882 29.890 -1882.942411 -1895.877881 -1907.140413 -1749.499485 18260 gdb_18261 CCC1OCC2CC12 4.18940 1.547790 1.295220 1.4136 74.61 -0.2469 0.0882 0.3352 1017.3814 0.178425 -349.005802 -348.998117 -348.997172 -349.037691 29.745 -1889.142827 -1902.095868 -1913.357772 -1755.654720 18261 gdb_18262 CCC1OCC2NC12 4.22201 1.580510 1.313250 2.7073 71.51 -0.2369 0.0746 0.3115 991.1138 0.166863 -365.044612 -365.037003 -365.036059 -365.076546 28.988 -1764.892280 -1777.003832 -1787.673367 -1637.809785 18262 gdb_18263 CCC1OCC2OC12 4.29988 1.591710 1.323850 2.0158 67.67 -0.2533 0.0892 0.3425 970.1921 0.154055 -384.928158 -384.920635 -384.919691 -384.960088 28.204 -1704.087286 -1715.364250 -1725.440790 -1583.739845 18263 gdb_18264 COC1CCC2CC12 4.09234 1.560980 1.290330 1.1251 74.59 -0.2423 0.0834 0.3257 1012.5586 0.178593 -348.996268 -348.988559 -348.987614 -349.028266 29.691 -1883.160157 -1896.098137 -1907.360041 -1749.740448 18264 gdb_18265 COC1CCC2NC12 4.24558 1.565090 1.298240 1.8345 71.33 -0.2302 0.0772 0.3074 991.5285 0.167159 -365.037174 -365.029597 -365.028653 -365.069085 28.895 -1760.224868 -1772.356500 -1783.026035 -1633.127941 18265 gdb_18266 COC1CCC2OC12 4.34544 1.571100 1.306040 2.6960 67.43 -0.2479 0.0811 0.3291 972.0853 0.154314 -384.921350 -384.913846 -384.912902 -384.953269 28.139 -1699.815204 -1711.104091 -1721.180631 -1579.460861 18266 gdb_18267 COC1CCN2CC12 4.29635 1.563330 1.307660 1.8730 70.92 -0.2299 0.0811 0.3110 985.8062 0.166924 -365.030945 -365.023368 -365.022424 -365.062873 28.763 -1756.316115 -1768.447746 -1779.117282 -1629.229855 18267 gdb_18268 COC1COC2CC12 4.25001 1.606440 1.329460 1.2093 67.18 -0.2316 0.0791 0.3107 958.3332 0.154244 -384.909560 -384.902010 -384.901065 -384.941567 28.295 -1692.416873 -1703.676895 -1713.752807 -1572.117750 18268 gdb_18269 COC1OCC2CC12 4.28977 1.674230 1.381130 1.2693 68.01 -0.2554 0.0896 0.3450 939.1637 0.154653 -384.925792 -384.918292 -384.917348 -384.957739 28.008 -1702.602599 -1713.893996 -1723.970536 -1582.265826 18269 gdb_18270 COC1OCC2NC12 4.37193 1.688350 1.386360 2.5829 64.86 -0.2410 0.0736 0.3145 920.5365 0.143036 -400.961652 -400.954233 -400.953289 -400.993649 27.251 -1576.500901 -1586.953946 -1596.437489 -1462.572877 18270 gdb_18271 COC1OCC2OC12 4.45912 1.700480 1.398120 2.5282 60.99 -0.2576 0.0765 0.3342 900.1294 0.130221 -420.844601 -420.837258 -420.836314 -420.876621 26.474 -1515.321283 -1524.933466 -1533.824014 -1408.145256 18271 gdb_18272 OCC1CCC2CC12 4.04308 1.484330 1.234730 1.1769 73.92 -0.2600 0.0799 0.3399 1028.1119 0.179070 -349.002431 -348.994726 -348.993781 -349.034342 30.068 -1887.027495 -1899.967985 -1911.229889 -1753.553193 18272 gdb_18273 OCC1CCC2CN12 3.57869 1.788760 1.510330 0.9142 69.94 -0.2315 0.0767 0.3083 905.9213 0.167874 -365.041461 -365.034078 -365.033134 -365.072932 28.924 -1762.914999 -1775.168368 -1785.837903 -1635.541968 18273 gdb_18274 OCC1CCC2NC12 4.14334 1.506390 1.252270 1.6879 70.67 -0.2325 0.0786 0.3111 1001.1522 0.167726 -365.045329 -365.037727 -365.036782 -365.077231 29.260 -1765.342204 -1777.458148 -1788.127056 -1638.239629 18274 gdb_18275 OCC1CCC2OC12 4.23439 1.514450 1.261050 0.9851 66.85 -0.2565 0.0777 0.3342 980.6982 0.154866 -384.930113 -384.922587 -384.921643 -384.962026 28.500 -1705.314066 -1716.589148 -1726.665687 -1584.955957 18275 gdb_18276 OCC1CCN2CC12 4.25736 1.481440 1.247380 2.1606 70.35 -0.2272 0.0756 0.3028 1002.5825 0.167469 -365.038412 -365.030849 -365.029905 -365.070250 29.103 -1761.001725 -1773.142141 -1783.811677 -1633.858988 18276 gdb_18277 OCC1COC2CC12 4.20625 1.529210 1.274320 2.5505 66.52 -0.2268 0.0728 0.2997 972.1925 0.154940 -384.917231 -384.909750 -384.908805 -384.949009 28.588 -1697.230495 -1708.533815 -1718.609727 -1576.787672 18277 gdb_18278 OCC1OCC2CC12 4.24874 1.582360 1.318800 2.6911 67.04 -0.2477 0.0814 0.3291 953.9953 0.155508 -384.928106 -384.920839 -384.919895 -384.959604 28.125 -1704.054655 -1715.492262 -1725.568801 -1583.436130 18278 gdb_18279 OCC1OCC2NC12 4.27128 1.620820 1.341200 3.7963 63.91 -0.2365 0.0682 0.3047 926.6389 0.143928 -400.966977 -400.959777 -400.958833 -400.998551 27.376 -1579.842386 -1590.432856 -1599.916399 -1465.648926 18279 gdb_18280 OCC1OCC2OC12 4.35040 1.632640 1.352180 2.8936 60.13 -0.2524 0.0844 0.3368 906.0261 0.131066 -420.850028 -420.842906 -420.841962 -420.881609 26.609 -1518.726775 -1528.477637 -1537.368185 -1411.275271 18280 gdb_18281 CC1C2CC=CCC12 2.84514 2.075750 1.805080 0.1920 78.99 -0.2328 0.0362 0.2689 876.4440 0.179279 -311.876010 -311.868507 -311.867562 -311.907455 29.512 -1944.373032 -1957.440907 -1968.702811 -1810.862335 18281 gdb_18282 CC1C2CN=COC12 3.12518 2.167800 1.909540 2.0414 67.44 -0.2444 0.0305 0.2749 797.0170 0.144200 -363.859538 -363.852480 -363.851536 -363.890749 26.792 -1649.099300 -1659.779503 -1669.263046 -1534.934077 18282 gdb_18283 OC1C2CC=CCC12 2.84558 2.219090 1.935330 1.7821 71.87 -0.2280 0.0199 0.2479 810.5962 0.155909 -347.800146 -347.793101 -347.792157 -347.831065 28.038 -1760.434456 -1772.011997 -1782.088537 -1639.708627 18283 gdb_18284 OC1C2CN=COC12 3.24095 2.285010 1.969430 2.2469 60.19 -0.2500 0.0270 0.2770 741.5252 0.120414 -399.781330 -399.774507 -399.773563 -399.812381 25.576 -1463.689843 -1472.739778 -1481.037329 -1362.539157 18284 gdb_18285 CC1C2CCC=CC12 3.18530 1.923480 1.654720 0.2494 79.75 -0.2256 0.0242 0.2498 903.3841 0.179534 -311.874681 -311.867286 -311.866342 -311.905997 29.447 -1943.539073 -1956.674718 -1967.937250 -1809.947427 18285 gdb_18286 CC1C2COC=NC12 3.04925 2.189190 1.980250 2.1128 67.90 -0.2307 0.0230 0.2537 789.4060 0.144306 -363.860338 -363.853213 -363.852269 -363.891666 26.817 -1649.601307 -1660.239467 -1669.723010 -1535.509503 18286 gdb_18287 CC1C2OCC=CC12 3.30026 2.040680 1.758050 1.1404 72.99 -0.2298 0.0138 0.2437 842.2953 0.155008 -347.791472 -347.784212 -347.783268 -347.822744 28.089 -1754.991443 -1766.434070 -1776.510609 -1634.487125 18287 gdb_18288 OC1C2CCC=CC12 3.19376 2.043950 1.745300 1.5869 72.30 -0.2278 0.0102 0.2380 837.8447 0.156067 -347.799169 -347.792152 -347.791207 -347.830130 28.024 -1759.821380 -1771.416491 -1781.492403 -1639.121906 18288 gdb_18289 OC1C2COC=NC12 3.06912 2.344110 2.156000 2.6140 60.67 -0.2366 0.0080 0.2446 722.7010 0.120808 -399.782086 -399.775551 -399.774607 -399.812523 25.372 -1464.164240 -1473.394897 -1481.692449 -1362.628263 18289 gdb_18290 OC1C2OCC=CC12 3.36910 2.148210 1.828760 2.0792 65.44 -0.2239 0.0079 0.2318 782.8118 0.131849 -383.714753 -383.708068 -383.707124 -383.745390 26.392 -1570.516348 -1580.542059 -1589.432606 -1462.728499 18290 gdb_18291 CC1C2CCCCC12 2.86191 1.883770 1.643990 0.0779 80.78 -0.2533 0.0775 0.3308 948.1634 0.203328 -313.078245 -313.070445 -313.069500 -313.109995 31.010 -2070.934695 -2085.593305 -2098.041201 -1924.244426 18291 gdb_18292 CC1C2CCCOC12 3.08320 1.952940 1.677610 1.3781 73.94 -0.2235 0.0784 0.3019 895.8811 0.178666 -348.993795 -348.985891 -348.984947 -349.027320 29.689 -1881.608327 -1894.423943 -1905.686475 -1749.146825 18292 gdb_18293 CC1C2CCOCC12 2.93831 2.015570 1.789490 1.2716 73.97 -0.2421 0.0795 0.3216 875.2297 0.179689 -348.999352 -348.992000 -348.991055 -349.030528 29.188 -1885.095394 -1898.257396 -1909.519300 -1751.159873 18293 gdb_18294 CC1C2COCCN12 3.03133 2.077410 1.852690 0.3286 70.81 -0.2148 0.0892 0.3039 841.0787 0.167610 -365.033123 -365.025888 -365.024944 -365.064203 28.422 -1757.682829 -1770.029069 -1780.698605 -1630.064442 18294 gdb_18295 CC1C2COCOC12 3.08873 2.098680 1.862400 1.7755 66.94 -0.2471 0.0807 0.3278 822.4379 0.155611 -384.923618 -384.916452 -384.915508 -384.954788 27.607 -1701.238395 -1712.739380 -1722.815919 -1580.414047 18295 gdb_18296 CC1C2OCCOC12 3.15839 2.071830 1.792120 0.7145 67.32 -0.2247 0.0772 0.3019 834.3395 0.154752 -384.910240 -384.902756 -384.901812 -384.942208 28.045 -1692.843579 -1704.145017 -1714.221556 -1572.519984 18296 gdb_18297 CN1C2CCOCC12 3.03720 2.099160 1.825410 1.1726 70.86 -0.2181 0.0853 0.3034 840.2895 0.167714 -365.032477 -365.025241 -365.024297 -365.063531 28.368 -1757.277459 -1769.623071 -1780.292606 -1629.642756 18297 gdb_18298 OC1C2CCCCC12 2.87417 2.025030 1.754820 1.2835 73.45 -0.2437 0.0663 0.3099 877.5570 0.179971 -349.004520 -348.997125 -348.996181 -349.035737 29.588 -1888.338361 -1901.473379 -1912.735911 -1754.428568 18298 gdb_18299 OC1C2CCCOC12 3.45383 1.959340 1.660760 2.2988 66.60 -0.2331 0.0708 0.3040 848.1411 0.155983 -384.920340 -384.913267 -384.912322 -384.951619 27.728 -1699.181420 -1710.740764 -1720.816676 -1578.425471 18299 gdb_18300 OC1C2CCOCC12 2.95029 2.177430 1.924230 2.4044 66.35 -0.2296 0.0736 0.3032 804.5037 0.156741 -384.925338 -384.918582 -384.917638 -384.955943 27.259 -1702.317710 -1714.075974 -1724.152514 -1581.138820 18300 gdb_18301 OC1C2COCOC12 3.17168 2.208700 1.939650 2.5210 59.44 -0.2351 0.0745 0.3096 763.6400 0.131997 -420.846854 -420.840032 -420.839088 -420.877712 26.242 -1516.735061 -1526.674176 -1535.564724 -1408.829869 18301 gdb_18302 OC1C2NCCOC12 3.09222 2.185440 1.877540 3.4002 63.34 -0.2107 0.0603 0.2711 790.2275 0.144739 -400.956014 -400.949245 -400.948301 -400.986738 26.923 -1572.963005 -1583.823931 -1593.307474 -1458.236162 18302 gdb_18303 OC1C2OCCOC12 3.11431 2.236980 1.927330 1.9980 59.74 -0.2190 0.0598 0.2788 766.2100 0.131697 -420.831765 -420.824980 -420.824036 -420.862545 26.363 -1507.266578 -1517.228911 -1526.119458 -1399.312440 18303 gdb_18304 O=C1C=CC2CCC12 3.63375 2.173120 1.555730 3.5958 70.35 -0.2321 -0.0434 0.1888 819.8384 0.132655 -346.629133 -346.622664 -346.621720 -346.660060 24.982 -1653.464880 -1663.626760 -1672.517308 -1546.115033 18304 gdb_18305 O=C1C=CC2CCN12 3.48538 2.484450 1.619200 4.2892 66.84 -0.2415 -0.0350 0.2066 776.8534 0.121662 -362.684642 -362.678503 -362.677559 -362.714900 23.806 -1539.693105 -1549.172884 -1557.470435 -1438.300829 18305 gdb_18306 O=C1C=CC2COC12 3.71960 2.280320 1.613810 4.5455 63.52 -0.2346 -0.0582 0.1764 770.5043 0.108873 -382.543557 -382.537414 -382.536470 -382.573977 23.259 -1463.431937 -1472.020652 -1479.725208 -1368.878881 18306 gdb_18307 O=C1C=CC2OCC12 3.84754 2.186450 1.583630 2.0967 62.85 -0.2467 -0.0586 0.1881 775.9543 0.108905 -382.547265 -382.541123 -382.540179 -382.577738 23.259 -1465.758740 -1474.348083 -1482.052639 -1371.238942 18307 gdb_18308 O=C1C=C[NH+]2CC[C-]12 3.46466 2.397200 1.568560 7.2874 69.90 -0.1704 -0.0261 0.1443 792.7687 0.120914 -362.598243 -362.591943 -362.590999 -362.628602 24.648 -1485.476955 -1494.855705 -1503.153256 -1384.148057 18308 gdb_18309 N=C1CN=C2CCN12 3.77168 2.238860 1.452640 1.6641 69.13 -0.2245 -0.0016 0.2228 830.2227 0.121551 -358.838212 -358.831679 -358.830735 -358.869106 24.606 -1475.184553 -1484.416465 -1492.714017 -1373.831182 18309 gdb_18310 O=C1CC=C2CCC12 3.68729 2.079850 1.436480 2.5131 71.68 -0.2365 -0.0160 0.2205 857.2162 0.131418 -346.605054 -346.598411 -346.597467 -346.635969 25.797 -1638.355090 -1648.407785 -1657.298332 -1530.997713 18310 gdb_18311 C1CN2C1=CCC2=O 3.71978 2.188840 1.414710 3.9239 68.88 -0.2056 0.0014 0.2070 843.3862 0.120277 -362.677923 -362.671186 -362.670242 -362.709873 25.008 -1535.476872 -1544.581401 -1552.878952 -1435.146341 18311 gdb_18312 O=C1CC=C2CNC12 3.69978 2.144500 1.462420 3.1812 68.15 -0.2244 -0.0191 0.2053 830.2836 0.120098 -362.635814 -362.629301 -362.628356 -362.666561 25.058 -1509.053096 -1518.298186 -1526.595110 -1407.967671 18312 gdb_18313 O=C1CC=C2COC12 3.68648 2.199660 1.495310 3.5290 64.15 -0.2404 -0.0286 0.2118 804.7500 0.107455 -382.510995 -382.504585 -382.503641 -382.541711 24.197 -1442.998989 -1451.420159 -1459.124715 -1348.631675 18313 gdb_18314 C1CN2C1=NCC2=O 3.83560 2.200080 1.436120 3.5259 64.18 -0.2426 -0.0127 0.2300 819.2224 0.109100 -378.740109 -378.733613 -378.732669 -378.771449 23.779 -1425.894976 -1434.261553 -1441.966109 -1331.559038 18314 gdb_18315 O=C1CN=C2NCC12 3.85079 2.146750 1.481320 2.1929 63.35 -0.2381 -0.0319 0.2061 803.7322 0.109076 -378.708312 -378.702032 -378.701088 -378.738816 23.983 -1405.942072 -1414.444192 -1422.148747 -1311.081537 18315 gdb_18316 O=C1CN=C2OCC12 3.93370 2.137440 1.483910 2.4040 58.93 -0.2499 -0.0419 0.2080 787.9819 0.096388 -398.581250 -398.575094 -398.574150 -398.611691 23.132 -1338.480462 -1346.171840 -1353.283399 -1250.317958 18316 gdb_18317 O=C1NC=C2CCC12 4.15680 2.019070 1.466620 3.1892 68.30 -0.2068 -0.0051 0.2017 827.6042 0.121118 -362.672959 -362.666573 -362.665628 -362.703376 24.995 -1532.361918 -1541.686702 -1549.983626 -1431.069415 18317 gdb_18318 O=C1NC=C2CNC12 4.17300 2.086120 1.489670 3.1777 65.00 -0.2106 -0.0193 0.1913 801.1623 0.109780 -378.702847 -378.696585 -378.695641 -378.733173 24.195 -1402.512735 -1411.026150 -1418.730706 -1307.540503 18318 gdb_18319 O=C1NC=C2COC12 4.17766 2.131680 1.513510 4.0355 61.05 -0.2234 -0.0327 0.1907 778.1887 0.097112 -398.577094 -398.570933 -398.569989 -398.607400 23.349 -1335.872535 -1343.560775 -1350.672334 -1247.625316 18319 gdb_18320 N=C1OCC2CCC12 3.27827 2.310790 1.594250 3.1259 68.51 -0.2529 0.0257 0.2786 826.2084 0.145025 -363.873994 -363.867355 -363.866411 -363.905022 25.690 -1658.170570 -1669.113699 -1678.597243 -1543.890513 18320 gdb_18321 N=C1OCC2COC12 3.56478 2.274910 1.612570 4.1426 61.80 -0.2568 0.0040 0.2609 789.0956 0.121157 -399.789203 -399.782756 -399.781812 -399.820257 23.979 -1468.630221 -1477.916099 -1486.213651 -1367.481418 18321 gdb_18322 N=C1OCC2OCC12 3.59711 2.257690 1.608530 2.1439 61.60 -0.2628 0.0150 0.2778 787.3659 0.121203 -399.795241 -399.788863 -399.787919 -399.826127 23.946 -1472.419121 -1481.748297 -1490.045848 -1371.164896 18322 gdb_18323 O=C1CCC2CCC12 3.16383 2.186270 1.543620 2.9172 70.49 -0.2316 -0.0156 0.2160 860.8032 0.155638 -347.829227 -347.822261 -347.821317 -347.860972 26.938 -1778.683046 -1790.310160 -1800.386699 -1658.475539 18323 gdb_18324 O=C1CCC2CCN12 3.25841 2.331960 1.515180 3.8499 68.29 -0.2370 0.0207 0.2577 841.8728 0.145125 -363.890747 -363.884078 -363.883134 -363.921742 25.626 -1668.683228 -1679.607532 -1689.091076 -1554.382464 18324 gdb_18325 O=C1CCC2COC12 3.41371 2.181050 1.598920 3.8362 63.53 -0.2323 -0.0314 0.2008 813.2931 0.132064 -383.746046 -383.739404 -383.738460 -383.777127 25.162 -1590.152987 -1600.205681 -1609.096228 -1482.643752 18325 gdb_18326 O=C1CCC2OCC12 3.39633 2.189930 1.588540 1.7430 63.60 -0.2415 -0.0248 0.2167 812.2587 0.131971 -383.752751 -383.746154 -383.745210 -383.783742 25.153 -1594.360434 -1604.441367 -1613.331914 -1486.794724 18326 gdb_18327 O=C1CCN2CCC12 3.22129 2.296920 1.579100 2.1817 67.06 -0.2157 -0.0241 0.1916 828.5659 0.144053 -363.864180 -363.857443 -363.856499 -363.895306 25.999 -1652.012196 -1662.893830 -1672.377373 -1537.793636 18327 gdb_18328 O=C1CNC2CNC12 3.51812 2.150410 1.577810 2.9666 63.63 -0.2079 -0.0202 0.1878 814.9239 0.133123 -379.902468 -379.895702 -379.894758 -379.933675 25.778 -1527.434090 -1537.408345 -1546.298893 -1419.643731 18328 gdb_18329 O=C1CNC2COC12 3.43489 2.250540 1.613870 3.3484 59.97 -0.2205 -0.0362 0.1843 788.6011 0.120705 -399.782407 -399.775859 -399.774915 -399.813435 24.612 -1464.365670 -1473.588170 -1481.885721 -1363.200552 18329 gdb_18330 O=C1COC2CCC12 3.20155 2.319260 1.581390 2.0433 63.58 -0.2401 -0.0290 0.2111 813.0683 0.131427 -383.747427 -383.740703 -383.739759 -383.778812 25.443 -1591.019577 -1601.020815 -1609.911363 -1483.701105 18330 gdb_18331 O=C1COC2CNC12 3.62030 2.173010 1.588150 2.7612 60.56 -0.2267 -0.0286 0.1981 795.7094 0.120184 -399.782295 -399.775634 -399.774690 -399.813503 24.834 -1464.295389 -1473.446980 -1481.744532 -1363.243222 18331 gdb_18332 O=C1COC2COC12 3.50623 2.282620 1.625060 2.5505 56.86 -0.2403 -0.0446 0.1956 769.6116 0.107674 -419.661265 -419.654783 -419.653839 -419.692371 23.754 -1400.618913 -1408.994276 -1416.698831 -1306.240305 18332 gdb_18333 O=C1NCC2CCC12 3.22085 2.305090 1.571760 3.7540 67.55 -0.2349 0.0331 0.2680 829.5588 0.145415 -363.900792 -363.894086 -363.893142 -363.931796 25.983 -1674.986556 -1685.887642 -1695.371186 -1560.691439 18333 gdb_18334 O=C1NCC2CCN12 3.30566 2.456660 1.596580 4.4022 64.10 -0.2341 0.0530 0.2872 798.9184 0.133887 -379.948446 -379.941692 -379.940748 -379.979955 25.141 -1556.285698 -1566.267484 -1575.158032 -1448.684848 18334 gdb_18335 O=C1NCC2COC12 3.42493 2.304780 1.587560 5.0866 60.48 -0.2318 0.0128 0.2446 791.9777 0.121590 -399.815409 -399.808906 -399.807961 -399.846416 24.269 -1485.074722 -1494.325460 -1502.622384 -1383.896426 18335 gdb_18336 O=C1NCC2OCC12 3.50691 2.265790 1.588960 2.8236 60.60 -0.2442 0.0233 0.2676 789.2290 0.121599 -399.822338 -399.815888 -399.814944 -399.853200 24.264 -1489.422732 -1498.706728 -1507.004279 -1388.153447 18336 gdb_18337 O=C1OCC2CCC12 3.28807 2.332700 1.602710 4.3754 63.45 -0.2601 0.0106 0.2707 806.6173 0.132909 -383.776127 -383.769657 -383.768713 -383.806993 24.714 -1609.029085 -1619.189711 -1628.080258 -1501.384936 18337 gdb_18338 O=C1OCC2CCN12 3.38550 2.470560 1.620710 5.0461 60.32 -0.2549 0.0355 0.2904 778.4954 0.121694 -399.824772 -399.818440 -399.817496 -399.855629 23.606 -1490.950089 -1500.308131 -1508.605682 -1389.677666 18338 gdb_18339 O=C1OCC2CNC12 3.81094 2.120800 1.555440 4.9862 60.15 -0.2371 0.0060 0.2431 803.0103 0.121750 -399.810260 -399.803859 -399.802915 -399.841148 23.984 -1481.843678 -1491.158422 -1499.455973 -1380.590709 18339 gdb_18340 O=C1OCC2COC12 3.51988 2.322070 1.617620 5.1621 56.50 -0.2537 -0.0098 0.2440 769.7770 0.109015 -419.689197 -419.682891 -419.681946 -419.720172 23.052 -1418.146495 -1426.632299 -1434.336227 -1323.685682 18340 gdb_18341 O=C1OCC2OCC12 3.58810 2.289360 1.618820 3.4634 56.59 -0.2688 -0.0006 0.2683 767.1379 0.109078 -419.696357 -419.690156 -419.689211 -419.727057 22.973 -1422.639459 -1431.191152 -1438.895080 -1328.006082 18341 gdb_18342 CC1=C2CCC2CC1 3.11281 2.051700 1.348660 0.2237 83.20 -0.2112 0.0302 0.2413 971.0964 0.178428 -311.865481 -311.857904 -311.856960 -311.897029 29.656 -1937.765990 -1950.787429 -1962.049961 -1804.319926 18342 gdb_18343 CC1=C2CCC2OC1 3.19596 2.155410 1.412400 1.6541 75.95 -0.2193 0.0150 0.2342 911.2521 0.154362 -347.782376 -347.774990 -347.774046 -347.813875 28.106 -1749.283621 -1760.647182 -1770.723721 -1628.921748 18343 gdb_18344 CC1=C2COC2CC1 3.30725 2.050790 1.374240 1.9133 75.22 -0.2263 0.0124 0.2387 923.7167 0.154596 -347.779050 -347.771729 -347.770785 -347.810448 28.011 -1747.196527 -1758.600875 -1768.677415 -1626.771274 18344 gdb_18345 CC1=CCC2CCC12 3.11339 2.145530 1.474440 0.2016 80.23 -0.2240 0.0338 0.2578 924.4399 0.178819 -311.882326 -311.874908 -311.873964 -311.913809 29.161 -1948.336379 -1961.457592 -1972.720124 -1814.849527 18345 gdb_18346 CC1=CCC2COC12 3.22676 2.211040 1.506460 1.6307 72.90 -0.2348 0.0203 0.2551 878.8411 0.155179 -347.804386 -347.797216 -347.796272 -347.835750 27.401 -1763.095095 -1774.594197 -1784.670737 -1642.648507 18346 gdb_18347 CC1=CCC2OCC12 3.38039 2.111820 1.492820 1.8080 73.23 -0.2337 0.0251 0.2588 883.2881 0.155114 -347.805376 -347.798260 -347.797316 -347.836584 27.390 -1763.716328 -1775.249316 -1785.325856 -1643.171850 18347 gdb_18348 CC1C=CC2CCC12 3.38314 2.060540 1.524580 0.1858 79.42 -0.2324 0.0256 0.2580 905.7422 0.179183 -311.874307 -311.867073 -311.866129 -311.905448 28.949 -1943.304384 -1956.541059 -1967.803591 -1809.602924 18348 gdb_18349 CC1C=CC2COC12 3.29518 2.291010 1.620130 1.5263 72.44 -0.2415 0.0177 0.2592 840.8446 0.155554 -347.798781 -347.791842 -347.790898 -347.829754 27.096 -1759.577907 -1771.221964 -1781.298503 -1638.885963 18349 gdb_18350 CC1C=CC2OCC12 3.44585 2.121990 1.559920 2.0204 71.68 -0.2393 0.0109 0.2502 858.6220 0.155509 -347.795621 -347.788622 -347.787678 -347.826767 27.190 -1757.594978 -1769.201385 -1779.277924 -1637.011594 18350 gdb_18351 OC1C=CC2CCC12 3.40777 2.119130 1.557550 1.6378 71.91 -0.2417 0.0113 0.2530 853.1981 0.155750 -347.799443 -347.792439 -347.791495 -347.830566 27.697 -1759.993318 -1771.596586 -1781.673126 -1639.395500 18351 gdb_18352 OC1C=CC2COC12 3.30566 2.418700 1.683470 2.8271 64.68 -0.2481 0.0069 0.2550 781.7714 0.132663 -383.724766 -383.718344 -383.717400 -383.755264 25.332 -1576.799595 -1586.990341 -1595.880889 -1468.924523 18352 gdb_18353 OC1C=CC2OCC12 3.43692 2.212480 1.610160 0.8927 64.42 -0.2488 -0.0045 0.2444 803.0185 0.132176 -383.720298 -383.713599 -383.712655 -383.751352 25.819 -1573.995885 -1584.012811 -1592.903359 -1466.469708 18353 gdb_18354 CC1CC=C2CCC12 3.26270 2.080840 1.519640 0.3790 80.87 -0.2207 0.0266 0.2472 909.8423 0.178989 -311.858089 -311.850835 -311.849891 -311.889209 29.196 -1933.127443 -1946.351568 -1957.614099 -1799.412805 18354 gdb_18355 CC1CC=C2COC12 3.29931 2.217360 1.618860 1.4249 73.10 -0.2356 0.0071 0.2427 845.3303 0.154932 -347.772495 -347.765401 -347.764456 -347.803538 27.654 -1743.083205 -1754.629998 -1764.705910 -1622.435187 18355 gdb_18356 CC1CN=C2OCC12 3.39635 2.196250 1.632390 3.7318 67.72 -0.2466 0.0194 0.2660 825.8422 0.144019 -363.840661 -363.833848 -363.832904 -363.871427 26.529 -1637.253812 -1648.087755 -1657.571299 -1522.809348 18356 gdb_18357 OC1CC=C2CCC12 3.37050 2.129700 1.581230 1.3674 73.95 -0.2319 0.0152 0.2471 853.2900 0.155440 -347.784399 -347.777483 -347.776539 -347.815191 27.867 -1750.553072 -1762.211562 -1772.288101 -1629.747550 18357 gdb_18358 OC1CC=C2COC12 3.43844 2.244750 1.657370 2.5320 66.62 -0.2365 0.0060 0.2425 800.5655 0.131059 -383.691229 -383.684357 -383.683413 -383.722090 26.480 -1555.754826 -1565.663193 -1574.553740 -1448.107539 18358 gdb_18359 OC1CN=C2NCC12 3.46727 2.242890 1.681880 1.6752 65.24 -0.2332 0.0175 0.2507 789.5722 0.133042 -379.891127 -379.884495 -379.883550 -379.921683 26.148 -1520.317510 -1530.375852 -1539.265772 -1412.118643 18359 gdb_18360 OC1CN=C2OCC12 3.51669 2.251090 1.696720 2.5997 60.85 -0.2571 0.0077 0.2648 771.5351 0.120459 -399.765417 -399.758933 -399.757989 -399.795896 25.197 -1453.704292 -1462.966952 -1471.264504 -1352.194671 18360 gdb_18361 CC1CCC2CCC12 3.04942 2.033380 1.488820 0.1762 80.50 -0.2767 0.0782 0.3548 952.5504 0.202889 -313.083105 -313.075489 -313.074545 -313.114753 30.512 -2073.984388 -2088.758460 -2101.206984 -1927.230114 18361 gdb_18362 CC1CCC2COC12 3.10652 2.175990 1.565280 1.6907 73.66 -0.2417 0.0780 0.3198 892.0195 0.179238 -349.009923 -349.002604 -349.001660 -349.041258 28.713 -1891.728792 -1904.911501 -1916.174033 -1757.893045 18362 gdb_18363 CC1CCC2OCC12 3.16273 2.090360 1.537620 1.8065 73.49 -0.2410 0.0795 0.3206 900.5512 0.179200 -349.008570 -349.001258 -349.000314 -349.039903 28.753 -1890.879772 -1904.066874 -1915.329405 -1757.042770 18363 gdb_18364 CC1COC2CCC12 3.17062 2.095000 1.530620 1.4955 73.38 -0.2394 0.0773 0.3167 903.2695 0.178956 -349.005195 -348.997771 -348.996827 -349.036844 28.987 -1888.761929 -1901.878750 -1913.141282 -1755.123220 18364 gdb_18365 CC1COC2COC12 3.20301 2.256300 1.610790 0.7804 66.52 -0.2481 0.0730 0.3210 842.9760 0.155363 -384.930137 -384.923065 -384.922121 -384.961337 27.147 -1705.329126 -1716.889097 -1726.965636 -1584.523603 18365 gdb_18366 CC1OCC2CCC12 3.22748 2.103920 1.551470 1.3647 73.95 -0.2463 0.0788 0.3251 898.2570 0.178954 -349.007216 -348.999788 -348.998844 -349.039025 28.874 -1890.030125 -1903.144436 -1914.406967 -1756.491817 18366 gdb_18367 CC1OCC2COC12 3.18462 2.311620 1.640160 2.0295 67.04 -0.2459 0.0767 0.3227 835.7963 0.155288 -384.931627 -384.924590 -384.923646 -384.962765 27.037 -1706.264114 -1717.846048 -1727.922588 -1585.419686 18367 gdb_18368 CC1OCC2OCC12 3.37854 2.141430 1.592330 2.1904 66.94 -0.2445 0.0792 0.3236 850.1206 0.155243 -384.930064 -384.923013 -384.922069 -384.961240 27.093 -1705.283318 -1716.856466 -1726.933006 -1584.462735 18368 gdb_18369 OC1CCC2CCC12 3.04147 2.141240 1.537870 1.3739 73.27 -0.2555 0.0718 0.3273 892.8718 0.179449 -349.007366 -349.000011 -348.999067 -349.038858 29.257 -1890.124251 -1903.284370 -1914.546902 -1756.387023 18369 gdb_18370 OC1CCC2COC12 3.08668 2.303190 1.620020 2.6983 65.96 -0.2453 0.0633 0.3085 832.1933 0.156336 -384.935219 -384.928421 -384.927477 -384.966083 27.001 -1708.518127 -1720.250035 -1730.326575 -1587.501761 18370 gdb_18371 OC1CCC2OCC12 3.16909 2.200570 1.591630 2.3533 66.31 -0.2419 0.0674 0.3094 841.1211 0.155744 -384.932509 -384.925449 -384.924505 -384.963661 27.514 -1706.817577 -1718.385078 -1728.461618 -1585.981934 18371 gdb_18372 OC1COC2CCC12 3.11781 2.233300 1.587520 1.0392 66.15 -0.2430 0.0624 0.3054 842.8827 0.155478 -384.927746 -384.920583 -384.919639 -384.959286 27.733 -1703.828752 -1715.331620 -1725.408159 -1583.236582 18372 gdb_18373 OC1COC2COC12 3.29804 2.277620 1.629240 1.8328 59.49 -0.2469 0.0495 0.2964 798.0166 0.131563 -420.846847 -420.839945 -420.839001 -420.877976 26.041 -1516.730669 -1526.619583 -1535.510130 -1408.995531 18373 gdb_18374 C1C2C=CCC=CC12 3.11231 2.288550 1.453220 0.0926 79.87 -0.2293 0.0255 0.2548 887.9802 0.156537 -310.663317 -310.656505 -310.655561 -310.694267 27.186 -1811.248880 -1822.973258 -1833.049798 -1690.798528 18374 gdb_18375 C1C2N=CNC=NC12 3.27057 2.628080 1.607790 2.2872 69.03 -0.2154 -0.0094 0.2060 776.9253 0.122597 -358.836892 -358.830699 -358.829755 -358.867005 24.575 -1474.356241 -1483.801506 -1492.099058 -1372.512785 18375 gdb_18376 C1C=CC2NC2C=C1 3.02128 2.550950 1.722580 1.3332 73.95 -0.2175 0.0128 0.2303 800.3019 0.145359 -326.701370 -326.694895 -326.693950 -326.731550 26.412 -1686.523309 -1697.569977 -1707.052893 -1571.967148 18376 gdb_18377 C1C=CC2OC2C=C1 3.05799 2.621100 1.760740 1.5513 70.28 -0.2323 -0.0002 0.2321 774.8774 0.132641 -346.587182 -346.580851 -346.579907 -346.617241 25.547 -1627.140250 -1637.388727 -1646.279274 -1519.245725 18377 gdb_18378 C1C2CC=CC=CC12 2.96363 2.470610 1.643490 0.5886 79.36 -0.2042 -0.0194 0.1848 835.8695 0.156863 -310.668302 -310.661587 -310.660643 -310.699005 27.044 -1814.377013 -1826.162259 -1836.238799 -1693.771665 18378 gdb_18379 C1C=CC=CC2NC12 3.40171 2.278630 1.499280 1.4799 75.73 -0.2200 -0.0223 0.1978 845.0242 0.145344 -326.708675 -326.702172 -326.701228 -326.739041 26.231 -1691.107262 -1702.136360 -1711.619904 -1576.667818 18379 gdb_18380 C1C=CC=CC2OC12 3.42038 2.310330 1.514530 1.8112 71.63 -0.2311 -0.0324 0.1987 823.6635 0.132536 -346.592038 -346.585622 -346.584678 -346.622384 25.496 -1630.187433 -1640.382572 -1649.273120 -1522.473003 18380 gdb_18381 C1C2CC=CCOC12 3.32973 2.260100 1.509120 1.0668 72.67 -0.2354 0.0219 0.2573 860.2135 0.155868 -347.786630 -347.779862 -347.778918 -347.817248 27.221 -1751.953045 -1763.704406 -1773.780945 -1631.038336 18381 gdb_18382 C1C2CCC=CCC12 3.17906 2.110890 1.424210 0.2176 79.38 -0.2320 0.0280 0.2600 925.0641 0.180219 -311.869029 -311.862011 -311.861067 -311.899830 28.717 -1939.992392 -1953.364608 -1964.627140 -1806.077579 18382 gdb_18383 C1C2CCN=COC12 3.40268 2.275680 1.520920 2.1194 68.72 -0.2361 0.0242 0.2603 837.0300 0.144464 -363.850009 -363.843291 -363.842347 -363.880783 26.298 -1643.119766 -1654.013323 -1663.496866 -1528.680322 18383 gdb_18384 C1C2COC=NCC12 3.45932 2.232860 1.521410 2.3534 67.71 -0.2367 0.0223 0.2591 834.4953 0.145370 -363.850842 -363.844264 -363.843320 -363.881369 25.957 -1643.642481 -1654.623889 -1664.107432 -1529.048043 18384 gdb_18385 C1CC2OC2CC=C1 2.80679 2.470350 1.572260 1.6449 72.52 -0.2386 0.0281 0.2667 855.7426 0.156040 -347.795970 -347.789027 -347.788083 -347.827135 27.126 -1757.813979 -1769.455526 -1779.532065 -1637.242517 18385 gdb_18386 C1OC=NCC2NC12 3.48314 2.274740 1.531790 2.3932 64.27 -0.2409 0.0212 0.2621 811.7019 0.133945 -379.891637 -379.885170 -379.884225 -379.922143 25.170 -1520.637540 -1530.799420 -1539.689340 -1412.407297 18386 gdb_18387 C1OC=NCC2OC12 3.49897 2.298270 1.541110 1.1268 60.34 -0.2472 0.0120 0.2592 792.6794 0.120967 -399.772225 -399.765798 -399.764854 -399.802795 24.512 -1457.976373 -1467.274802 -1475.572353 -1356.523856 18387 gdb_18388 C1C2CCCC=CC12 2.87651 2.255490 1.471990 0.4164 80.65 -0.2231 0.0278 0.2509 916.9812 0.180502 -311.870465 -311.863403 -311.862459 -311.901516 28.613 -1940.893495 -1954.238101 -1965.500633 -1807.135559 18388 gdb_18389 C1C2CCOC=NC12 3.32562 2.275450 1.522790 2.2550 69.33 -0.2245 0.0282 0.2526 838.6546 0.144928 -363.852065 -363.845379 -363.844435 -363.882919 26.150 -1644.409925 -1655.323561 -1664.807105 -1530.020682 18389 gdb_18390 C1C2COCC=CC12 3.03811 2.392190 1.578920 1.0764 73.89 -0.2277 0.0203 0.2480 847.1195 0.156363 -347.789573 -347.782784 -347.781839 -347.820449 26.975 -1753.799804 -1765.537987 -1775.613899 -1633.046992 18390 gdb_18391 C1C2OCCC=CC12 3.28124 2.314490 1.566510 1.1602 73.06 -0.2353 0.0163 0.2515 845.5822 0.155907 -347.786564 -347.779805 -347.778861 -347.817101 27.237 -1751.911629 -1763.668638 -1773.745177 -1630.946092 18391 gdb_18392 C1C2OCOC=NC12 3.45628 2.449700 1.616900 1.6352 62.25 -0.2346 0.0167 0.2514 775.7613 0.121030 -399.776589 -399.770262 -399.769318 -399.807062 24.429 -1460.714823 -1470.076002 -1478.373553 -1359.201437 18392 gdb_18393 C1CC=CC2NC2C1 3.20730 2.185930 1.500620 1.5407 75.83 -0.2361 0.0146 0.2506 882.0845 0.168985 -327.909736 -327.902870 -327.901926 -327.940372 27.893 -1816.932229 -1829.510647 -1840.180183 -1689.291251 18393 gdb_18394 C1CC=CC2OC2C1 3.22475 2.210170 1.511290 2.1064 71.59 -0.2505 0.0051 0.2556 861.9160 0.156164 -347.792600 -347.785803 -347.784859 -347.823240 27.184 -1755.699273 -1767.432437 -1777.508976 -1634.798369 18394 gdb_18395 C1OCC2NC2C=C1 3.06540 2.426040 1.560310 2.3826 70.54 -0.2388 0.0095 0.2482 834.0980 0.144779 -363.826804 -363.820098 -363.819154 -363.857750 26.188 -1628.558420 -1639.459506 -1648.943050 -1514.226908 18395 gdb_18396 C1OCC2OC2C=C1 3.09378 2.466470 1.576680 2.6834 66.47 -0.2460 -0.0060 0.2399 813.0740 0.131938 -383.710094 -383.703452 -383.702508 -383.741086 25.463 -1567.592783 -1577.645477 -1586.536025 -1460.027700 18396 gdb_18397 C1C2CCCCCC12 2.99744 1.995270 1.357510 0.1630 81.18 -0.2559 0.0860 0.3419 986.1662 0.204053 -313.079656 -313.072346 -313.071402 -313.110685 30.190 -2071.820110 -2086.786200 -2099.234723 -1924.677407 18397 gdb_18398 C1C2CCCCOC12 3.12772 2.128490 1.434790 1.2556 74.61 -0.2342 0.0860 0.3202 920.3468 0.179766 -348.998857 -348.991787 -348.990843 -349.029729 28.725 -1884.784777 -1898.123736 -1909.386268 -1750.658494 18398 gdb_18399 C1C2CCCOCC12 3.14260 2.077370 1.413910 1.2302 74.28 -0.2424 0.0858 0.3282 925.7591 0.180173 -348.997126 -348.990106 -348.989162 -349.027958 28.541 -1883.698559 -1897.068894 -1908.331425 -1749.547175 18399 gdb_18400 C1C2CCOCCC12 3.18155 2.041640 1.404660 1.2168 74.47 -0.2354 0.0854 0.3209 928.7057 0.179936 -348.996889 -348.989792 -348.988848 -349.027832 28.703 -1883.549840 -1896.871856 -1908.134387 -1749.468109 18400 gdb_18401 C1C2CCOCCN12 3.33566 2.093400 1.448560 1.0065 71.49 -0.2227 0.0910 0.3137 892.1025 0.168109 -365.032091 -365.025183 -365.024239 -365.062825 27.736 -1757.035240 -1769.586675 -1780.256211 -1629.199734 18401 gdb_18402 C1C2CCOCOC12 3.33107 2.180050 1.486870 1.9903 67.37 -0.2416 0.0845 0.3261 863.8448 0.156191 -384.922883 -384.916135 -384.915191 -384.953552 26.933 -1700.777176 -1712.540459 -1722.616999 -1579.638446 18402 gdb_18403 C1C2COCCCN12 3.28563 2.133130 1.458340 1.5355 71.35 -0.2261 0.0858 0.3119 889.2370 0.168376 -365.031576 -365.024761 -365.023817 -365.062182 27.557 -1756.712073 -1769.321866 -1779.991402 -1628.796246 18403 gdb_18404 C1C2COCCOC12 3.28784 2.210610 1.493940 0.4307 67.69 -0.2352 0.0865 0.3217 861.8279 0.156023 -384.915195 -384.908453 -384.907509 -384.945810 27.005 -1695.952887 -1707.719935 -1717.796475 -1574.780271 18404 gdb_18405 C1C2COCOCC12 3.30812 2.167470 1.476290 1.9459 66.90 -0.2536 0.0833 0.3369 865.8114 0.156790 -384.921392 -384.914773 -384.913829 -384.951920 26.596 -1699.841560 -1711.685792 -1721.762332 -1578.614351 18405 gdb_18406 C1C2OCCCOC12 3.19567 2.295560 1.510850 1.7926 68.10 -0.2370 0.0830 0.3201 858.5077 0.155607 -384.914361 -384.907587 -384.906643 -384.944970 27.167 -1695.429544 -1707.176513 -1717.253052 -1574.253164 18406 gdb_18407 C1CC2OC2CCO1 3.21273 2.107050 1.428680 1.7208 67.00 -0.2431 0.0834 0.3265 882.9739 0.155714 -384.922021 -384.915116 -384.914172 -384.952945 27.176 -1700.236263 -1711.901028 -1721.977567 -1579.257548 18407 gdb_18408 C1CCC2OC2CC1 3.03408 2.054950 1.380790 2.0322 73.54 -0.2542 0.0797 0.3339 939.0652 0.179957 -349.005688 -348.998592 -348.997648 -349.036644 28.636 -1889.071291 -1902.393935 -1913.656466 -1754.997718 18408 gdb_18409 C1COCC2NC2C1 3.15933 2.117760 1.425720 1.3539 70.75 -0.2445 0.0733 0.3178 901.4877 0.168867 -365.039001 -365.032113 -365.031169 -365.069777 27.711 -1761.371327 -1773.935313 -1784.604848 -1633.562177 18409 gdb_18410 C1COCC2OC2C1 3.17464 2.139900 1.436370 1.5244 66.69 -0.2495 0.0769 0.3264 880.9306 0.155972 -384.920813 -384.913981 -384.913037 -384.951622 27.032 -1699.478232 -1711.188805 -1721.265345 -1578.427353 18410 gdb_18411 C1OCC2NC2CO1 3.31973 2.212490 1.488250 1.5594 63.38 -0.2559 0.0679 0.3238 842.3467 0.145427 -400.962392 -400.955890 -400.954946 -400.992885 25.793 -1576.965258 -1587.993728 -1597.477272 -1462.093460 18411 gdb_18412 C1OCC2OC2CO1 3.32846 2.236830 1.498130 0.3571 59.43 -0.2671 0.0640 0.3311 822.9556 0.132478 -420.842851 -420.836397 -420.835453 -420.873393 25.126 -1514.223143 -1524.393181 -1533.283729 -1406.119657 18412 gdb_18413 N=C1OC2C(C#C)C12 3.61269 1.899720 1.573780 2.4274 65.39 -0.2545 0.0025 0.2570 816.6726 0.094609 -361.389799 -361.383031 -361.382086 -361.420793 25.761 -1355.019089 -1362.327059 -1369.437991 -1267.459621 18413 gdb_18414 N=C1OC2C(C#N)C12 3.65923 1.915190 1.594020 4.8097 60.24 -0.2843 -0.0170 0.2673 791.0535 0.084291 -377.494559 -377.488154 -377.487210 -377.525366 23.682 -1272.152761 -1278.799336 -1285.317900 -1190.853322 18414 gdb_18415 O=C1CC2C(C#C)C12 3.43438 1.844290 1.556640 3.0683 67.82 -0.2445 -0.0168 0.2277 840.3325 0.106032 -345.357005 -345.350027 -345.349083 -345.388221 26.692 -1483.044730 -1491.110104 -1498.814659 -1389.247195 18415 gdb_18416 O=C1CC2C(C#C)N12 3.35858 2.045410 1.663240 3.6861 63.84 -0.2514 -0.0212 0.2302 788.8178 0.094317 -361.402185 -361.395336 -361.394392 -361.433233 25.830 -1362.791416 -1370.048557 -1377.160117 -1275.265833 18416 gdb_18417 O=C1CC2C(C#N)C12 3.48907 1.851100 1.574060 5.1266 62.59 -0.2626 -0.0345 0.2282 815.6306 0.095741 -361.462314 -361.455698 -361.454753 -361.493347 24.604 -1400.522904 -1407.926256 -1415.037188 -1312.987909 18417 gdb_18418 O=C1CC2C(C#N)N12 3.41187 2.046850 1.681170 4.7759 58.76 -0.2730 -0.0407 0.2323 766.0771 0.083876 -377.504568 -377.498055 -377.497111 -377.535461 23.837 -1278.433498 -1285.012303 -1291.530866 -1197.188026 18418 gdb_18419 O=C1CN2C(C#C)C12 3.57514 1.866660 1.575380 1.9265 64.61 -0.2484 -0.0324 0.2160 815.6393 0.094230 -361.390312 -361.383497 -361.382553 -361.421354 25.799 -1355.341001 -1362.619478 -1369.731038 -1267.811653 18419 gdb_18420 O=C1CN2C(C#N)C12 3.61506 1.885690 1.597100 3.2112 59.46 -0.2719 -0.0512 0.2207 789.7597 0.083804 -377.493242 -377.486763 -377.485819 -377.524113 23.804 -1271.326331 -1277.926471 -1284.445035 -1190.067053 18420 gdb_18421 O=C1NC2C(C#C)C12 3.40780 1.993900 1.603850 3.4757 63.97 -0.2496 -0.0065 0.2431 801.3884 0.095131 -361.415296 -361.408523 -361.407579 -361.446263 25.781 -1371.018686 -1378.323519 -1385.435078 -1283.442275 18421 gdb_18422 O=C1NC2C(C#N)C12 3.46911 1.992700 1.617870 5.1405 58.92 -0.2705 -0.0249 0.2456 778.9122 0.084787 -377.519989 -377.513571 -377.512627 -377.550782 23.734 -1288.110315 -1294.748732 -1301.267296 -1206.802091 18422 gdb_18423 O=C1OC2C(C#C)C12 3.65293 1.912300 1.580180 3.9197 60.28 -0.2674 -0.0147 0.2527 797.1690 0.082591 -381.292742 -381.286138 -381.285194 -381.323662 24.706 -1306.385887 -1312.908215 -1319.426779 -1225.517547 18423 gdb_18424 O=C1OC2C(C#N)C12 3.72425 1.909980 1.591970 5.9863 55.18 -0.3035 -0.0351 0.2685 774.8503 0.072234 -397.395925 -397.389676 -397.388732 -397.426657 22.670 -1222.529977 -1228.385891 -1234.311458 -1147.921039 18424 gdb_18425 N=C1OC2C(C=O)C12 4.25349 1.540590 1.380730 2.9721 60.77 -0.2566 -0.0390 0.2176 882.9657 0.094710 -398.568991 -398.562221 -398.561277 -398.600394 24.722 -1330.787829 -1338.093917 -1345.205476 -1243.228988 18425 gdb_18426 O=CC1C2CC(=O)C12 3.97770 1.509510 1.353600 3.3660 63.56 -0.2551 -0.0409 0.2142 910.2983 0.106185 -382.534085 -382.527134 -382.526190 -382.565664 25.587 -1457.488171 -1465.569860 -1473.274415 -1363.662398 18426 gdb_18427 O=CC1C2CC(=O)N12 3.23737 2.311520 1.816820 4.9425 59.34 -0.2534 -0.0576 0.1958 739.6982 0.094438 -398.579162 -398.572438 -398.571494 -398.610099 24.635 -1337.170223 -1344.505176 -1351.616735 -1249.318963 18427 gdb_18428 O=CC1C2N1CC2=O 3.50875 1.883630 1.653420 2.8248 59.68 -0.2574 -0.0547 0.2027 795.1514 0.094304 -398.564484 -398.557664 -398.556720 -398.596030 24.625 -1327.959646 -1335.234358 -1342.345917 -1240.490539 18428 gdb_18429 O=CC1C2NC(=O)C12 3.35417 2.071490 1.738040 4.5462 58.57 -0.2495 -0.0486 0.2009 765.7881 0.095330 -398.591446 -398.584707 -398.583763 -398.622752 24.498 -1344.878544 -1352.204084 -1359.315643 -1257.258835 18429 gdb_18430 O=CC1C2OC(=O)C12 4.30701 1.545640 1.384190 3.7322 55.55 -0.2646 -0.0483 0.2163 863.2066 0.082670 -418.471563 -418.464955 -418.464011 -418.502884 23.703 -1281.921821 -1288.441012 -1294.959575 -1201.049088 18430 gdb_18431 O=CN1C2CC(=O)C12 5.24217 1.415190 1.198150 4.1348 61.40 -0.2528 -0.0350 0.2177 941.9238 0.094277 -398.579879 -398.573009 -398.572065 -398.611347 24.801 -1337.620147 -1344.863484 -1351.975043 -1250.102094 18431 gdb_18432 CC1CC2C(C#C)C12 2.91118 2.001420 1.541700 0.8821 77.41 -0.2414 0.0492 0.2905 902.4308 0.153259 -310.607562 -310.599780 -310.598835 -310.639191 30.376 -1776.262116 -1787.377810 -1797.453722 -1656.237842 18432 gdb_18433 CC1CC2C(C#C)N12 2.99985 2.064630 1.600430 1.4644 74.06 -0.2273 0.0296 0.2569 866.2706 0.141498 -326.643620 -326.635971 -326.635027 -326.675090 29.582 -1650.284664 -1660.594637 -1670.078180 -1536.537990 18433 gdb_18434 CC1CC2C(C#N)C12 2.91274 2.058910 1.575140 4.1988 71.90 -0.2836 0.0307 0.3143 870.9140 0.143192 -326.716431 -326.709048 -326.708104 -326.747854 28.159 -1695.974222 -1706.451112 -1715.934656 -1582.198055 18434 gdb_18435 CC1CC2C(C#N)N12 2.99898 2.127440 1.637560 3.1716 68.58 -0.2531 0.0085 0.2616 834.9102 0.131217 -342.750549 -342.743253 -342.742308 -342.781867 27.489 -1568.779403 -1578.421706 -1587.311626 -1461.314721 18435 gdb_18436 CC1CN2C(C#C)C12 2.96770 2.053840 1.566390 1.5419 73.78 -0.2303 0.0303 0.2606 875.3520 0.141694 -326.643824 -326.636202 -326.635258 -326.675308 29.432 -1650.412676 -1660.739592 -1670.223135 -1536.674787 18436 gdb_18437 CC1CN2C(C#N)C12 2.96305 2.121210 1.602520 3.3238 68.31 -0.2564 0.0085 0.2649 843.5682 0.131485 -342.750243 -342.742994 -342.742050 -342.781535 27.312 -1568.587385 -1578.259181 -1587.149729 -1461.106388 18437 gdb_18438 CC1OC2C(C#C)C12 3.12426 2.014050 1.555340 1.7731 70.62 -0.2313 0.0461 0.2774 863.2565 0.128972 -346.524760 -346.517217 -346.516272 -346.556256 28.892 -1587.969883 -1597.457819 -1606.347739 -1480.977088 18438 gdb_18439 CC1OC2C(C#N)C12 3.12217 2.075320 1.590130 4.7101 65.19 -0.2583 0.0259 0.2843 831.5146 0.118761 -362.632887 -362.625716 -362.624772 -362.664212 26.746 -1507.216377 -1516.048566 -1524.346118 -1406.493653 18439 gdb_18440 CN1CC2C(C#N)C12 3.09535 2.061840 1.605280 3.5232 69.28 -0.2209 0.0270 0.2479 841.6176 0.131153 -342.747564 -342.740223 -342.739279 -342.779033 27.390 -1566.906288 -1576.520354 -1585.410901 -1459.536361 18440 gdb_18441 OC1CC2C(C#C)C12 2.98027 2.147630 1.631880 1.7584 69.90 -0.2525 0.0363 0.2889 831.3719 0.130263 -346.537722 -346.530464 -346.529520 -346.568826 28.649 -1596.103654 -1605.770431 -1614.660978 -1488.864876 18441 gdb_18442 OC1CC2C(C#N)C12 2.96934 2.215480 1.666480 4.2578 64.45 -0.2712 0.0181 0.2893 802.1006 0.119949 -362.645002 -362.638080 -362.637136 -362.675983 26.578 -1514.818649 -1523.807088 -1532.104639 -1413.880061 18442 gdb_18443 OC1CN2C(C#C)C12 3.07365 2.107570 1.620570 1.8846 66.88 -0.2343 0.0330 0.2673 822.6575 0.117940 -362.566714 -362.559289 -362.558344 -362.598129 28.235 -1465.692224 -1474.365026 -1482.661950 -1365.025975 18443 gdb_18444 OC1CN2C(C#N)C12 3.09409 2.179190 1.669160 3.8675 61.54 -0.2598 0.0113 0.2710 788.3458 0.107604 -378.673227 -378.666158 -378.665214 -378.704470 26.149 -1383.925919 -1391.932934 -1399.637489 -1289.529112 18444 gdb_18445 CC1CC2C(C=O)C12 3.21812 1.644040 1.344640 3.4977 72.95 -0.2372 -0.0191 0.2182 973.9616 0.153438 -347.783570 -347.775801 -347.774856 -347.815729 29.221 -1750.032867 -1761.156092 -1771.232004 -1630.085149 18445 gdb_18446 CC1CC2C(C=O)N12 3.28716 1.723000 1.405000 3.4756 70.00 -0.2464 -0.0347 0.2117 929.8775 0.141641 -363.818197 -363.810577 -363.809633 -363.850182 28.443 -1623.157450 -1633.484993 -1642.968537 -1509.477920 18446 gdb_18447 CC1CC2C1N2C=O 6.61924 1.194420 1.098810 3.7696 71.40 -0.2399 0.0043 0.2442 1089.2292 0.141654 -363.839281 -363.831630 -363.830686 -363.871296 28.294 -1636.387850 -1646.695940 -1656.179484 -1522.727145 18447 gdb_18448 CC1CN2C(C=O)C12 2.82974 2.185870 1.671650 2.1167 69.24 -0.2424 -0.0392 0.2032 845.0940 0.141863 -363.818745 -363.811066 -363.810122 -363.850869 28.240 -1623.501325 -1633.791845 -1643.275389 -1509.909018 18448 gdb_18449 CC1OC2C(C=O)C12 3.41543 1.693430 1.394470 3.4156 65.95 -0.2347 -0.0227 0.2119 918.5889 0.129255 -383.703417 -383.695944 -383.695000 -383.735342 27.659 -1563.402905 -1572.934140 -1581.824687 -1456.423289 18449 gdb_18450 OC1CC2C(C=O)C12 3.35117 1.710430 1.402660 4.6113 65.74 -0.2331 -0.0122 0.2208 909.3205 0.130216 -383.711318 -383.703912 -383.702968 -383.743088 27.811 -1568.360854 -1577.934131 -1586.824679 -1461.283973 18450 gdb_18451 OC1CC2C1N2C=O 6.81747 1.205200 1.106970 3.5999 64.02 -0.2445 0.0016 0.2461 1032.9593 0.117958 -399.761074 -399.753645 -399.752701 -399.792905 27.157 -1450.979021 -1459.648685 -1467.946236 -1350.317792 18451 gdb_18452 OC1CN2C(C=O)C12 2.86938 2.442120 1.730170 2.2131 61.85 -0.2553 -0.0619 0.1934 776.9755 0.119255 -399.750720 -399.743890 -399.742946 -399.781580 26.052 -1444.481792 -1453.527335 -1461.824886 -1343.211252 18452 gdb_18453 CCC1C2CC(=O)C12 3.27784 1.623930 1.349730 3.2440 72.23 -0.2378 -0.0085 0.2293 986.1870 0.153528 -347.799981 -347.792205 -347.791261 -347.832434 29.298 -1760.330917 -1771.449749 -1781.526289 -1640.567687 18453 gdb_18454 CCC1C2CC(=O)N12 3.19053 1.876290 1.469290 3.7877 67.90 -0.2439 -0.0096 0.2343 909.5239 0.141863 -363.848004 -363.840360 -363.839415 -363.880282 28.459 -1641.861611 -1652.174094 -1661.657010 -1528.365940 18454 gdb_18455 CCC1C2N1CC2=O 4.13992 1.420900 1.366780 2.5308 68.90 -0.2421 -0.0236 0.2185 979.3584 0.141798 -363.834475 -363.826885 -363.825941 -363.866586 28.432 -1633.372042 -1643.718410 -1653.201953 -1519.771577 18455 gdb_18456 CCC1C2NC(=O)C12 3.91032 1.468170 1.361460 3.7846 68.44 -0.2441 0.0091 0.2532 977.4421 0.142620 -363.859300 -363.851740 -363.850796 -363.891450 28.404 -1648.949952 -1659.315146 -1668.798690 -1535.373961 18456 gdb_18457 CCC1C2OC(=N)C12 4.18157 1.432560 1.356930 2.6940 69.91 -0.2584 0.0192 0.2777 987.0338 0.142101 -363.836499 -363.828914 -363.827970 -363.868792 28.384 -1634.642120 -1644.991626 -1654.475169 -1521.155862 18457 gdb_18458 CCC1C2OC(=O)C12 4.24865 1.431260 1.354350 4.1541 64.70 -0.2762 0.0008 0.2770 968.8253 0.130091 -383.740316 -383.732898 -383.731954 -383.772473 27.360 -1586.557360 -1596.123107 -1605.013655 -1479.723325 18458 gdb_18459 CCN1C2CC(=O)C12 3.37703 1.710090 1.414100 2.3445 69.11 -0.2290 -0.0209 0.2081 937.9391 0.141395 -363.831545 -363.823894 -363.822949 -363.863962 28.512 -1631.533440 -1641.841530 -1651.324446 -1518.124994 18459 gdb_18460 COC1C2CC(=O)C12 3.36190 1.801130 1.482690 3.0858 65.55 -0.2379 -0.0083 0.2296 892.3427 0.129563 -383.716027 -383.708514 -383.707570 -383.748174 27.614 -1571.315794 -1580.821928 -1589.712475 -1464.475484 18460 gdb_18461 COC1C2NC(=O)C12 3.34304 1.948050 1.542090 3.5307 61.44 -0.2469 0.0058 0.2527 847.1101 0.118725 -399.773725 -399.766436 -399.765492 -399.805594 26.655 -1458.917637 -1467.675153 -1475.972704 -1358.280254 18461 gdb_18462 COC1C2OC(=N)C12 3.53799 1.845330 1.511430 2.6762 62.86 -0.2562 0.0159 0.2721 865.1374 0.118131 -399.747180 -399.739886 -399.738942 -399.779108 26.650 -1442.260411 -1451.014789 -1459.312340 -1341.660050 18462 gdb_18463 COC1C2OC(=O)C12 4.09196 1.657430 1.547190 4.6717 57.98 -0.2678 -0.0005 0.2672 855.2092 0.106059 -419.650916 -419.643767 -419.642822 -419.682806 25.625 -1394.124823 -1402.081637 -1409.785565 -1300.238181 18463 gdb_18464 OCC1C2CC(=O)C12 3.32704 1.646340 1.362390 2.8051 64.93 -0.2455 -0.0173 0.2282 931.9730 0.130356 -383.720270 -383.712816 -383.711871 -383.752394 27.899 -1573.978315 -1583.521472 -1592.411392 -1467.123572 18464 gdb_18465 OCC1C2CC(=O)N12 3.25683 1.908430 1.489040 3.6390 60.68 -0.2541 -0.0201 0.2340 856.7150 0.118644 -399.767753 -399.760437 -399.759493 -399.799758 27.009 -1455.170153 -1463.910726 -1472.208278 -1354.618111 18465 gdb_18466 OCC1C2N1CC2=O 4.02571 1.509040 1.440940 2.8582 61.70 -0.2480 -0.0280 0.2201 900.4210 0.118447 -399.753436 -399.746083 -399.745139 -399.785483 27.061 -1446.186107 -1454.903462 -1463.201013 -1345.660420 18466 gdb_18467 OCC1C2NC(=O)C12 3.92312 1.519940 1.407160 3.0629 61.43 -0.2464 0.0070 0.2534 909.4115 0.119215 -399.778830 -399.771495 -399.770551 -399.810938 27.054 -1462.121070 -1470.849721 -1479.147272 -1361.633662 18467 gdb_18468 OCC1C2OC(=N)C12 4.18458 1.464840 1.387700 2.1686 62.47 -0.2667 0.0123 0.2791 923.7429 0.118902 -399.756888 -399.749623 -399.748679 -399.788881 26.990 -1448.352268 -1457.124844 -1465.422395 -1347.792696 18468 gdb_18469 OCC1C2OC(=O)C12 4.24898 1.463500 1.384050 3.3391 57.37 -0.2755 -0.0063 0.2693 905.9634 0.106850 -419.660501 -419.653387 -419.652443 -419.692441 25.977 -1400.139496 -1408.118273 -1415.822829 -1306.284230 18469 gdb_18470 CC1CC2C(CO)C12 3.29911 1.483740 1.299880 1.8850 74.59 -0.2466 0.0781 0.3246 1039.5273 0.177329 -348.967404 -348.959071 -348.958126 -349.000107 31.671 -1865.047737 -1877.594152 -1888.856056 -1732.070422 18470 gdb_18471 CC1CC2C(CO)N12 3.33753 1.552210 1.335190 0.3256 71.12 -0.2263 0.0697 0.2960 1001.3188 0.165593 -365.003019 -364.994823 -364.993879 -365.035483 30.913 -1738.792298 -1750.535502 -1761.205037 -1612.042383 18471 gdb_18472 CC1CN2C(CO)C12 3.40645 1.525280 1.341570 2.1508 70.78 -0.2339 0.0680 0.3019 1002.3623 0.165781 -365.004403 -364.996203 -364.995259 -365.037065 30.752 -1739.660771 -1751.401464 -1762.071000 -1613.035102 18472 gdb_18473 CC1OC2C(CO)C12 3.52891 1.508380 1.329900 1.9007 67.62 -0.2378 0.0726 0.3104 991.7586 0.153266 -384.887989 -384.879951 -384.879007 -384.920387 30.130 -1678.880877 -1689.834674 -1699.911213 -1558.827110 18473 gdb_18474 CCC1C2C(O)CN12 3.29936 1.629870 1.425220 1.7772 71.07 -0.2292 0.0587 0.2879 974.6762 0.165685 -365.010872 -365.002765 -365.001820 -365.043220 30.758 -1743.720127 -1755.519178 -1766.188086 -1616.897420 18474 gdb_18475 CCC1C2CC(C)C12 3.25091 1.472930 1.288890 0.2001 82.01 -0.2455 0.0868 0.3323 1096.3791 0.200636 -313.045976 -313.037390 -313.036446 -313.078859 32.980 -2050.685607 -2064.850995 -2077.299519 -1904.706306 18475 gdb_18476 CCC1C2CC(O)C12 3.22660 1.577640 1.381460 1.4289 74.76 -0.2483 0.0728 0.3211 1012.6038 0.177186 -348.974206 -348.965930 -348.964986 -349.006818 31.652 -1869.316053 -1881.898236 -1893.160768 -1736.281635 18476 gdb_18477 CCC1C2OC(C)C12 3.48261 1.497870 1.316600 1.5052 75.05 -0.2307 0.0873 0.3180 1048.4853 0.176497 -348.966834 -348.958506 -348.957561 -348.999508 31.460 -1864.690057 -1877.239609 -1888.501513 -1731.694544 18477 gdb_18478 CCN1C2CC(O)C12 3.37007 1.636200 1.430400 2.2181 71.79 -0.2268 0.0675 0.2944 970.9552 0.165081 -365.009468 -365.001325 -365.000381 -365.042017 30.862 -1742.839104 -1754.615565 -1765.285101 -1616.142527 18478 gdb_18479 COC1C2CC(C)C12 2.94515 1.909510 1.463040 1.0611 74.94 -0.2371 0.0802 0.3173 957.7116 0.176810 -348.963836 -348.955560 -348.954616 -348.996261 31.212 -1862.808785 -1875.390968 -1886.653499 -1729.657022 18479 gdb_18480 COC1C2CC(O)C12 3.09397 1.998880 1.537710 1.9264 67.30 -0.2484 0.0730 0.3215 888.7513 0.153941 -384.893853 -384.886086 -384.885142 -384.925904 29.426 -1682.560589 -1693.684442 -1703.760981 -1562.289077 18480 gdb_18481 COC1C2OC(C)C12 3.26184 1.827130 1.577610 1.3394 67.93 -0.2271 0.0771 0.3042 906.0737 0.152531 -384.881746 -384.873676 -384.872732 -384.914231 29.715 -1674.963338 -1685.897055 -1695.973594 -1554.964164 18481 gdb_18482 OCC1C2C(O)CN12 3.38333 1.627660 1.415410 2.6864 63.65 -0.2417 0.0510 0.2927 928.4174 0.142216 -400.931460 -400.923547 -400.922603 -400.963792 29.500 -1557.555149 -1567.698205 -1577.181748 -1443.837341 18482 gdb_18483 OCC1C2CC(O)C12 3.28355 1.602280 1.394630 1.6260 67.77 -0.2510 0.0705 0.3215 957.4857 0.153807 -384.894331 -384.886268 -384.885324 -384.926910 30.347 -1682.860539 -1693.798648 -1703.875188 -1562.920351 18483 gdb_18484 C#CCC1CC2CC12 5.61474 1.211850 1.119380 0.9157 76.89 -0.2482 0.0592 0.3075 1089.5908 0.153589 -310.604600 -310.596913 -310.595968 -310.636716 29.690 -1774.403434 -1785.578742 -1795.654654 -1654.684757 18484 gdb_18485 C#CCC1CC2OC12 5.73462 1.247670 1.152610 1.7808 69.51 -0.2507 0.0558 0.3065 1032.5666 0.129317 -346.527864 -346.520398 -346.519453 -346.559884 28.156 -1589.917671 -1599.453925 -1608.343845 -1483.253691 18485 gdb_18486 C#CCC1OC2CC12 5.18401 1.308600 1.183980 1.4250 69.43 -0.2400 0.0478 0.2878 1018.4093 0.129402 -346.522490 -346.515090 -346.514146 -346.554428 28.156 -1586.545437 -1596.123107 -1605.013655 -1479.830002 18486 gdb_18487 N#CCC1CC2CC12 5.64657 1.213600 1.122960 4.2336 71.86 -0.2702 0.0386 0.3088 1062.3804 0.143408 -326.713747 -326.706440 -326.705496 -326.745705 27.547 -1694.289988 -1704.814569 -1714.298112 -1580.849538 18487 gdb_18488 N#CCC1CC2CN12 4.97536 1.352290 1.203940 5.2660 68.30 -0.2473 0.0310 0.2783 995.6672 0.131707 -342.748744 -342.741575 -342.740631 -342.780626 26.705 -1567.646749 -1577.368746 -1586.259293 -1460.535983 18488 gdb_18489 N#CCC1CC2NC12 5.65901 1.247090 1.154380 5.2852 68.66 -0.2448 0.0415 0.2863 1024.7384 0.132000 -342.753744 -342.746589 -342.745645 -342.785583 26.738 -1570.784294 -1580.515076 -1589.405623 -1463.646545 18489 gdb_18490 N#CCC1CC2OC12 5.74205 1.255390 1.161780 3.9545 64.57 -0.2716 0.0350 0.3065 1002.5961 0.119135 -362.636658 -362.629585 -362.628640 -362.668485 26.002 -1509.582714 -1518.476399 -1526.773323 -1409.174998 18490 gdb_18491 N#CCC1CN2CC12 5.91091 1.206220 1.123250 3.4877 68.02 -0.2498 0.0300 0.2798 1043.7215 0.131873 -342.749129 -342.741958 -342.741014 -342.781081 26.571 -1567.888340 -1577.609082 -1586.499629 -1460.821499 18491 gdb_18492 N#CCC1OC2CC12 6.11529 1.249960 1.167780 5.4442 65.04 -0.2549 0.0327 0.2876 1008.4045 0.119032 -362.628836 -362.621779 -362.620835 -362.660600 26.125 -1504.674338 -1513.578063 -1521.875615 -1404.227090 18492 gdb_18493 N#CCN1CC2CC12 6.14118 1.259700 1.161210 4.4896 69.04 -0.2327 0.0247 0.2574 1018.5607 0.131240 -342.742038 -342.734850 -342.733906 -342.773913 26.756 -1563.438674 -1573.148748 -1582.039295 -1456.323515 18493 gdb_18494 N=COC1CC2CC12 5.89417 1.183300 1.111640 3.5064 71.11 -0.2549 0.0259 0.2808 1092.1285 0.142550 -363.827434 -363.819888 -363.818944 -363.860549 27.573 -1628.953751 -1639.327729 -1648.811273 -1515.983305 18494 gdb_18495 N=COC1CC2NC12 6.21152 1.168410 1.097410 4.7762 68.07 -0.2376 0.0266 0.2642 1083.8738 0.130962 -379.861482 -379.854076 -379.853132 -379.894362 26.856 -1501.715006 -1511.287656 -1520.178203 -1394.974470 18495 gdb_18496 N=COC1CC2OC12 6.32009 1.175510 1.105200 4.8606 64.09 -0.2559 0.0204 0.2763 1060.8609 0.118094 -399.744431 -399.737112 -399.736168 -399.777255 26.112 -1440.535388 -1449.274079 -1457.571630 -1340.497276 18496 gdb_18497 N=COC1CN2CC12 6.33407 1.157460 1.097280 2.3545 67.52 -0.2500 0.0200 0.2700 1083.5133 0.130966 -379.862702 -379.855317 -379.854373 -379.895660 26.632 -1502.480567 -1512.066394 -1520.956942 -1395.788976 18497 gdb_18498 O=CCC1CC2CC12 5.11819 1.171550 1.116630 2.9214 72.12 -0.2458 -0.0193 0.2265 1099.8082 0.153467 -347.782003 -347.774291 -347.773346 -347.815023 28.456 -1749.049561 -1760.208553 -1770.284465 -1629.642128 18498 gdb_18499 O=CCC1CC2CN12 4.70851 1.322780 1.164620 3.5665 68.25 -0.2391 -0.0211 0.2180 1032.8257 0.141851 -363.819401 -363.811873 -363.810929 -363.852010 27.614 -1623.912971 -1634.298245 -1643.781788 -1510.625006 18499 gdb_18500 O=CCC1CC2NC12 5.88393 1.123550 1.053780 3.9821 69.34 -0.2373 -0.0148 0.2225 1111.6774 0.142095 -363.821313 -363.813758 -363.812814 -363.854043 27.673 -1625.112768 -1635.481099 -1644.964643 -1511.900732 18500 gdb_18501 O=CCC1CC2OC12 5.98857 1.128370 1.058340 2.9362 65.23 -0.2483 -0.0212 0.2271 1089.8721 0.129202 -383.704784 -383.697301 -383.696357 -383.737534 26.954 -1564.260710 -1573.785669 -1582.676217 -1457.798788 18501 gdb_18502 O=CCC1CN2CC12 5.38383 1.155260 1.107710 2.3097 68.34 -0.2399 -0.0270 0.2129 1086.5317 0.141885 -363.818260 -363.810664 -363.809720 -363.851375 27.505 -1623.196983 -1633.539586 -1643.023130 -1510.226538 18502 gdb_18503 O=CCC1OC2CC12 6.23761 1.151790 1.091400 3.6623 65.19 -0.2476 -0.0225 0.2250 1076.0038 0.129258 -383.699174 -383.691712 -383.690767 -383.731965 27.027 -1560.740385 -1570.278522 -1579.168442 -1454.304191 18503 gdb_18504 O=CCN1CC2CC12 5.99518 1.143430 1.084510 3.0271 69.10 -0.2230 -0.0240 0.1990 1098.0507 0.141189 -363.814301 -363.806686 -363.805742 -363.847092 27.804 -1620.712675 -1631.043356 -1640.526899 -1507.538917 18504 gdb_18505 O=CNC1CC2CC12 5.59730 1.222890 1.141880 3.7254 70.01 -0.2475 0.0316 0.2792 1060.2376 0.143364 -363.858106 -363.850666 -363.849722 -363.890736 27.635 -1648.200707 -1658.641201 -1668.124745 -1534.925920 18505 gdb_18506 O=CNC1CC2NC12 5.65323 1.254710 1.171950 4.0380 66.82 -0.2390 0.0343 0.2733 1022.5268 0.132147 -379.899089 -379.891901 -379.890957 -379.931261 26.638 -1525.313737 -1535.023183 -1543.913731 -1418.128924 18506 gdb_18507 O=CNC1CC2OC12 5.76757 1.255110 1.175920 2.5854 62.85 -0.2490 0.0266 0.2756 1003.4631 0.119191 -399.781271 -399.774140 -399.773195 -399.813481 25.976 -1463.652820 -1472.509482 -1480.806406 -1363.229417 18507 gdb_18508 O=CNC1CN2CC12 5.89354 1.207320 1.142360 3.5511 66.26 -0.2460 0.0227 0.2688 1043.3695 0.131714 -379.893690 -379.886372 -379.885427 -379.926345 26.716 -1521.925816 -1531.553686 -1540.443606 -1415.044090 18508 gdb_18509 O=COC1CC2CC12 5.95715 1.164770 1.091470 4.2508 66.49 -0.2710 0.0115 0.2825 1080.6872 0.130429 -383.731186 -383.723884 -383.722940 -383.763788 26.538 -1580.828203 -1590.466741 -1599.357289 -1474.273410 18509 gdb_18510 O=COC1CC2NC12 4.69177 1.420080 1.302820 5.7639 61.76 -0.2482 0.0146 0.2628 940.2674 0.119250 -399.765250 -399.758181 -399.757237 -399.797029 25.820 -1453.599498 -1462.495066 -1470.792617 -1352.905639 18510 gdb_18511 O=COC1CC2OC12 6.36948 1.163130 1.092580 5.0181 59.46 -0.2686 0.0039 0.2726 1044.5787 0.105914 -419.647984 -419.640893 -419.639949 -419.680403 25.085 -1392.284966 -1400.278176 -1407.982731 -1298.730277 18511 gdb_18512 O=COC1CN2CC12 6.35348 1.150160 1.088260 2.4332 62.79 -0.2573 0.0024 0.2597 1063.8294 0.118788 -399.766061 -399.758911 -399.757966 -399.798443 25.619 -1454.108408 -1462.953147 -1471.250071 -1353.792937 18512 gdb_18513 CC#CC1CC2CC12 5.16918 1.108820 1.036900 0.0821 80.62 -0.2377 0.0565 0.2942 1204.5150 0.153641 -310.616430 -310.608218 -310.607274 -310.650305 29.762 -1781.826866 -1792.672731 -1802.749271 -1663.211977 18513 gdb_18514 CC#CC1CC2CN12 5.29260 1.152980 1.071410 1.8074 77.21 -0.2278 0.0372 0.2650 1155.4175 0.141937 -326.653667 -326.645589 -326.644645 -326.687431 28.915 -1656.589247 -1666.630019 -1676.113562 -1544.282079 18514 gdb_18515 CC#CC1CC2NC12 5.38759 1.099680 1.030380 1.4554 77.68 -0.2248 0.0573 0.2821 1194.4775 0.142033 -326.653199 -326.645064 -326.644120 -326.687813 29.058 -1656.295573 -1666.300576 -1675.784120 -1544.521787 18515 gdb_18516 CC#CC1CC2OC12 5.47267 1.110110 1.041790 1.5695 73.80 -0.2365 0.0503 0.2868 1168.7999 0.129200 -346.537481 -346.529446 -346.528502 -346.571761 28.317 -1595.952425 -1605.131626 -1614.022174 -1490.706615 18516 gdb_18517 CC#CC1OC2CC12 5.54261 1.123450 1.057420 1.7483 73.49 -0.2316 0.0283 0.2599 1158.1190 0.129217 -346.530202 -346.522235 -346.521290 -346.564027 28.344 -1591.384787 -1600.606659 -1609.496579 -1485.853461 18517 gdb_18518 CCN=C1OC2CC12 6.03102 1.163930 1.126670 2.1228 72.61 -0.2481 0.0223 0.2704 1122.0111 0.141766 -363.829725 -363.821999 -363.821055 -363.862734 28.334 -1630.391374 -1640.652401 -1650.135944 -1517.354413 18518 gdb_18519 CCCC1CC2CC12 5.18968 1.026050 0.970280 0.2756 81.93 -0.2488 0.0891 0.3378 1312.9632 0.200950 -313.047352 -313.038896 -313.037952 -313.080535 32.231 -2051.549059 -2065.796024 -2078.244547 -1905.758011 18519 gdb_18520 CCCC1CC2OC12 5.27728 1.052030 0.996080 1.7944 74.75 -0.2491 0.0878 0.3369 1252.8972 0.176632 -348.970908 -348.962660 -348.961715 -349.004009 30.747 -1867.246528 -1879.846282 -1891.108186 -1734.518962 18520 gdb_18521 CCCC1OC2CC12 5.46278 1.071350 1.025740 1.5024 75.02 -0.2319 0.0891 0.3210 1237.0705 0.176743 -348.966482 -348.958286 -348.957342 -348.999455 30.782 -1864.469174 -1877.101557 -1888.364089 -1731.661286 18521 gdb_18522 CCOC1CC2CC12 5.20766 1.155810 1.082110 0.9812 75.69 -0.2414 0.0870 0.3284 1183.0443 0.176916 -348.970465 -348.962266 -348.961322 -349.003498 30.632 -1866.968542 -1879.599043 -1890.861575 -1734.198305 18522 gdb_18523 CCOC1CC2NC12 5.44239 1.143420 1.071180 1.9981 72.59 -0.2271 0.0805 0.3076 1173.6776 0.165310 -365.005289 -364.997196 -364.996252 -365.038294 29.924 -1740.216744 -1752.024581 -1762.694116 -1613.806311 18523 gdb_18524 CCOC1CC2OC12 5.53407 1.148030 1.076540 2.5805 68.65 -0.2473 0.0799 0.3272 1151.7601 0.152449 -384.888993 -384.880974 -384.880030 -384.922038 29.189 -1679.510896 -1690.476616 -1700.553155 -1559.863127 18524 gdb_18525 CCOC1CN2CC12 5.50356 1.140490 1.077880 1.6960 71.95 -0.2325 0.0748 0.3073 1167.3773 0.165322 -365.006444 -364.998367 -364.997423 -365.039461 29.699 -1740.941517 -1752.759394 -1763.428929 -1614.538614 18525 gdb_18526 COCC1CC2CC12 5.44405 1.094670 1.034190 0.8437 75.52 -0.2492 0.0911 0.3403 1213.0118 0.177211 -348.960462 -348.952258 -348.951314 -348.993469 30.432 -1860.691569 -1873.318933 -1884.581464 -1727.905017 18526 gdb_18527 COCC1CC2CN12 5.59260 1.125180 1.052300 1.6346 71.79 -0.2310 0.0838 0.3148 1174.9575 0.165584 -364.997107 -364.988996 -364.988052 -365.030112 29.608 -1735.082465 -1746.879007 -1757.548543 -1608.672032 18527 gdb_18528 COCC1CC2NC12 5.46314 1.118460 1.057240 1.5102 72.25 -0.2267 0.0831 0.3098 1176.6202 0.165672 -364.999738 -364.991629 -364.990685 -365.032765 29.720 -1736.733441 -1748.531238 -1759.200774 -1610.336814 18528 gdb_18529 COCC1CC2OC12 5.52869 1.127860 1.067090 1.0705 68.29 -0.2495 0.0892 0.3387 1150.9238 0.152829 -384.883858 -384.875834 -384.874890 -384.916872 28.977 -1676.288637 -1687.251219 -1697.327759 -1556.621416 18529 gdb_18530 COCC1OC2CC12 5.40153 1.152370 1.071430 1.2202 68.22 -0.2357 0.0712 0.3069 1148.5804 0.152890 -384.877095 -384.869092 -384.868147 -384.910153 29.011 -1672.044794 -1683.020554 -1693.096466 -1552.405183 18530 gdb_18531 OCCC1CC2CC12 5.33449 1.027850 0.970560 1.4642 74.70 -0.2518 0.0813 0.3331 1249.0283 0.177539 -348.967284 -348.959044 -348.958100 -349.000289 30.959 -1864.972436 -1877.577209 -1888.839741 -1732.184629 18531 gdb_18532 OCCC1CC2CN12 4.97475 1.138210 1.042370 0.3920 70.98 -0.2295 0.0799 0.3095 1162.1596 0.165940 -365.006130 -364.998026 -364.997082 -365.039070 30.097 -1740.744479 -1752.545413 -1763.214949 -1614.293258 18532 gdb_18533 OCCC1CC2NC12 5.38845 1.045240 0.986310 2.3356 71.53 -0.2258 0.0813 0.3071 1216.1520 0.166024 -365.006302 -364.998174 -364.997230 -365.039266 30.228 -1740.852411 -1752.638285 -1763.307820 -1614.416250 18533 gdb_18534 OCCC1CC2OC12 5.45728 1.052010 0.993740 2.9501 67.57 -0.2519 0.0790 0.3309 1191.4672 0.153169 -384.890547 -384.882504 -384.881560 -384.923497 29.490 -1680.486045 -1691.436704 -1701.513244 -1560.778663 18534 gdb_18535 OCCC1CN2CC12 5.63882 1.016580 0.968330 1.7511 70.84 -0.2315 0.0757 0.3072 1231.2989 0.166072 -365.004312 -364.996220 -364.995276 -365.037254 29.959 -1739.603668 -1751.412132 -1762.081668 -1613.153702 18535 gdb_18536 OCCC1OC2CC12 5.63094 1.074610 1.026270 1.0327 67.71 -0.2347 0.0803 0.3150 1173.6052 0.153327 -384.886319 -384.878333 -384.877389 -384.919142 29.517 -1677.832937 -1688.819364 -1698.895904 -1558.045861 18536 gdb_18537 N=C1OC2C=CCC12 4.05155 2.074060 1.635270 2.7493 66.45 -0.2565 -0.0049 0.2516 791.8730 0.121326 -362.673910 -362.667757 -362.666813 -362.704252 24.090 -1532.958679 -1542.429672 -1550.727224 -1431.619113 18537 gdb_18538 O=C1CC2C=CCC12 3.63891 2.102570 1.621730 2.6448 69.32 -0.2389 -0.0189 0.2201 812.1742 0.131767 -346.625670 -346.619190 -346.618245 -346.656474 25.356 -1651.291816 -1661.446794 -1670.336714 -1543.864785 18538 gdb_18539 O=C1CC2C=CCN12 3.88125 2.201940 1.643700 3.5256 66.14 -0.2442 0.0022 0.2465 780.4866 0.121253 -362.686891 -362.680749 -362.679804 -362.717154 23.987 -1541.104373 -1550.582269 -1558.879193 -1439.715234 18539 gdb_18540 O=C1CC2N=COC12 4.13272 2.127280 1.656060 1.7655 57.75 -0.2498 -0.0481 0.2017 748.1670 0.096481 -398.609931 -398.603829 -398.602885 -398.640652 22.746 -1356.478048 -1364.203311 -1371.314870 -1268.491246 18540 gdb_18541 O=C1CN2C=NCC12 4.14695 2.052020 1.601880 1.7304 62.09 -0.2450 -0.0388 0.2061 777.9650 0.108989 -378.720679 -378.714467 -378.713522 -378.751316 23.322 -1413.702476 -1422.247266 -1429.951194 -1318.925399 18541 gdb_18542 O=C1NC2C=CCC12 3.94269 2.067910 1.630140 3.5219 65.52 -0.2447 0.0024 0.2471 791.1664 0.121378 -362.695397 -362.689105 -362.688161 -362.725858 24.520 -1546.441965 -1555.825734 -1564.123286 -1445.177072 18542 gdb_18543 O=C1OC2C=CCC12 4.10644 2.071810 1.638840 4.2440 61.38 -0.2695 -0.0117 0.2578 773.7062 0.109329 -382.578279 -382.572287 -382.571343 -382.608521 23.057 -1485.220304 -1493.903774 -1501.608329 -1390.555551 18543 gdb_18544 N=C1OC2CC=CC12 4.29050 2.016120 1.612150 2.7492 67.05 -0.2534 0.0043 0.2577 797.7564 0.121188 -362.674518 -362.668369 -362.667425 -362.704784 24.134 -1533.340204 -1542.813708 -1551.111259 -1431.952948 18544 gdb_18545 O=C1CC2CC=CC12 4.17777 1.909340 1.521810 2.8948 69.88 -0.2288 -0.0200 0.2087 836.7495 0.131723 -346.626141 -346.619638 -346.618694 -346.656982 25.400 -1651.587373 -1661.727918 -1670.618466 -1544.183560 18545 gdb_18546 O=C1CC2CC=CN12 4.13427 2.065930 1.551220 3.4291 66.79 -0.2185 -0.0020 0.2165 805.5946 0.120847 -362.684256 -362.677946 -362.677001 -362.714832 24.334 -1539.450887 -1548.823361 -1557.120285 -1438.258158 18546 gdb_18547 O=C1CC2CN=CN12 4.30313 2.065300 1.569920 2.8759 62.52 -0.2490 -0.0160 0.2330 781.5201 0.109530 -378.742339 -378.736184 -378.735240 -378.772889 23.140 -1427.294321 -1435.874879 -1443.579434 -1332.462651 18547 gdb_18548 O=C1CC2OC=NC12 4.35093 2.056710 1.621420 3.1690 58.08 -0.2459 -0.0395 0.2064 754.6103 0.096523 -398.612556 -398.606506 -398.605562 -398.643053 22.737 -1358.125259 -1365.883153 -1372.994712 -1269.997895 18548 gdb_18549 O=C1CN2CC=CC12 4.34269 1.968150 1.552740 2.5435 66.54 -0.2309 -0.0267 0.2041 807.4034 0.120075 -362.658472 -362.652169 -362.651225 -362.689025 24.381 -1523.271195 -1532.648062 -1540.945613 -1422.064033 18549 gdb_18550 O=C1NC2CC=CC12 4.22896 1.979150 1.581110 3.7243 66.33 -0.2341 0.0083 0.2425 803.6010 0.121141 -362.697021 -362.690636 -362.689691 -362.727610 24.713 -1547.461039 -1556.786451 -1565.083375 -1446.276468 18550 gdb_18551 O=C1OC2CC=CC12 4.30038 2.029090 1.625150 4.1015 61.93 -0.2535 -0.0065 0.2470 776.8545 0.109220 -382.579434 -382.573453 -382.572509 -382.609605 23.084 -1485.945077 -1494.635449 -1502.340005 -1391.235771 18551 gdb_18552 N=C1OC2CCCC12 3.73241 2.022040 1.652010 2.7830 68.35 -0.2593 0.0293 0.2886 826.6563 0.145123 -363.885804 -363.879297 -363.878353 -363.916443 25.698 -1665.581451 -1676.607412 -1686.090955 -1551.057293 18552 gdb_18553 N=C1OC2CCNC12 3.79584 2.063240 1.668260 3.6557 65.04 -0.2399 0.0207 0.2607 803.4409 0.133811 -379.921096 -379.914714 -379.913769 -379.951637 25.095 -1539.123327 -1549.338546 -1558.228466 -1430.915048 18553 gdb_18554 N=C1OC2CCOC12 3.86688 2.095290 1.692410 3.1246 61.51 -0.2609 0.0123 0.2732 781.4570 0.121171 -399.800010 -399.793755 -399.792811 -399.830508 24.099 -1475.411711 -1484.818071 -1493.115622 -1373.914013 18554 gdb_18555 N=C1OC2COCC12 3.96394 2.054230 1.680950 2.8687 61.68 -0.2649 0.0219 0.2868 783.7852 0.121204 -399.800949 -399.794728 -399.793784 -399.831387 23.937 -1476.000942 -1485.428637 -1493.726189 -1374.465593 18555 gdb_18556 O=C1CC2CCCC12 3.51722 1.969110 1.575020 2.8332 70.74 -0.2349 -0.0193 0.2156 861.6285 0.155498 -347.833604 -347.826716 -347.825771 -347.864938 27.019 -1781.429653 -1793.105712 -1803.181624 -1660.964240 18556 gdb_18557 O=C1CC2CCCN12 3.56004 2.105770 1.607780 3.6527 67.83 -0.2392 0.0142 0.2535 830.0003 0.145090 -363.895508 -363.888856 -363.887912 -363.926475 25.692 -1671.670798 -1682.605770 -1692.089314 -1557.352464 18557 gdb_18558 O=C1CC2CCOC12 3.57211 2.068590 1.631960 3.4637 63.67 -0.2291 -0.0334 0.1957 812.3256 0.131703 -383.748414 -383.741782 -383.740838 -383.779580 25.401 -1591.638928 -1601.697897 -1610.588445 -1484.183032 18558 gdb_18559 O=C1CC2COCC12 3.83136 1.961850 1.587770 3.0492 64.11 -0.2396 -0.0250 0.2146 821.3093 0.131769 -383.751666 -383.745060 -383.744116 -383.782888 25.217 -1593.679587 -1603.754872 -1612.645419 -1486.258832 18559 gdb_18560 O=C1CC2OCCC12 3.70262 2.007370 1.606520 1.6695 63.79 -0.2397 -0.0284 0.2113 815.6551 0.131521 -383.753169 -383.746518 -383.745574 -383.784349 25.483 -1594.622733 -1604.669780 -1613.560327 -1487.175622 18560 gdb_18561 O=C1CC2OCOC12 3.80879 2.096950 1.662880 2.0904 56.72 -0.2392 -0.0453 0.1939 767.6318 0.107488 -419.671047 -419.664618 -419.663674 -419.702103 23.914 -1406.757206 -1415.165827 -1422.870382 -1312.347222 18561 gdb_18562 O=C1CN2CCCC12 3.77568 1.963310 1.574490 2.4646 67.50 -0.2289 -0.0251 0.2038 841.1656 0.143975 -363.866522 -363.859817 -363.858873 -363.897571 26.027 -1653.481822 -1664.383536 -1673.867080 -1539.214944 18562 gdb_18563 O=C1NC2CCCC12 3.68195 1.994910 1.625810 3.7309 67.56 -0.2425 0.0361 0.2785 830.6742 0.145115 -363.907120 -363.900417 -363.899473 -363.938002 26.219 -1678.957433 -1689.860402 -1699.343945 -1564.585760 18563 gdb_18564 O=C1NC2CCOC12 3.83102 2.056970 1.660610 4.4706 60.66 -0.2354 0.0208 0.2561 787.0349 0.121248 -399.821742 -399.815302 -399.814358 -399.852467 24.602 -1489.048737 -1498.339007 -1506.636559 -1387.693483 18564 gdb_18565 O=C1NC2COCC12 3.87960 2.043650 1.668960 3.8130 60.85 -0.2489 0.0270 0.2759 783.9955 0.121324 -399.823098 -399.816725 -399.815781 -399.853688 24.381 -1489.899639 -1499.231953 -1507.529504 -1388.459671 18565 gdb_18566 O=C1OC2CCCC12 3.76144 2.028000 1.659680 4.1911 63.25 -0.2681 0.0117 0.2798 807.2840 0.133162 -383.790362 -383.784021 -383.783076 -383.820903 24.652 -1617.961675 -1628.203250 -1637.093170 -1510.113586 18566 gdb_18567 O=C1OC2CCNC12 3.81497 2.071540 1.678480 4.9670 59.87 -0.2444 0.0036 0.2480 783.8483 0.121843 -399.825513 -399.819291 -399.818347 -399.855955 24.072 -1491.415073 -1500.842141 -1509.139692 -1389.882234 18567 gdb_18568 O=C1OC2CCOC12 3.88630 2.100330 1.701420 4.0288 56.36 -0.2586 -0.0062 0.2524 762.5758 0.109189 -419.703392 -419.697294 -419.696349 -419.733798 23.084 -1427.053985 -1435.670311 -1443.374239 -1332.236120 18568 gdb_18569 O=C1OC2COCC12 3.99210 2.062380 1.691390 4.2760 56.63 -0.2702 0.0036 0.2738 764.0526 0.109219 -419.704917 -419.698858 -419.697914 -419.735273 22.896 -1428.010936 -1436.651735 -1444.356291 -1333.161696 18569 gdb_18570 CC1CC2=CCCC12 3.53431 1.878890 1.537930 0.4709 81.13 -0.2201 0.0260 0.2462 920.3633 0.178828 -311.859821 -311.852498 -311.851554 -311.891056 29.273 -1934.214289 -1947.395115 -1958.657647 -1800.571815 18570 gdb_18571 CC1CC2=CCOC12 3.52211 2.044530 1.689030 1.3703 73.78 -0.2255 0.0097 0.2352 843.9188 0.154693 -347.777688 -347.770537 -347.769593 -347.808814 27.740 -1746.341859 -1757.852884 -1767.929424 -1625.745925 18571 gdb_18572 CC1OC2=NCCC12 3.98471 1.911740 1.558330 3.7724 68.45 -0.2445 0.0218 0.2663 858.3724 0.143840 -363.847804 -363.840935 -363.839991 -363.878695 26.688 -1641.736109 -1652.534911 -1662.018455 -1527.370084 18572 gdb_18573 OC1CC2=CCCC12 3.59973 1.939380 1.599950 1.1086 73.99 -0.2309 0.0164 0.2473 862.2690 0.155417 -347.784506 -347.777540 -347.776596 -347.815451 27.863 -1750.620216 -1762.247330 -1772.323869 -1629.910702 18573 gdb_18574 OC1CC2=CCOC12 3.61742 2.096380 1.749600 2.5198 67.43 -0.2236 0.0095 0.2331 794.4669 0.130922 -383.696132 -383.689208 -383.688263 -383.727125 26.540 -1558.831502 -1568.707239 -1577.597159 -1451.267047 18574 gdb_18575 CC1CC2C=CCC12 3.13005 2.113630 1.695500 0.1946 78.70 -0.2311 0.0286 0.2597 874.1858 0.179268 -311.875200 -311.868015 -311.867071 -311.906550 28.759 -1943.864750 -1957.132173 -1968.394704 -1810.294439 18575 gdb_18576 CC1CC2N=COC12 3.54861 2.169090 1.716160 1.7051 66.91 -0.2422 0.0200 0.2622 808.8807 0.144268 -363.870106 -363.863319 -363.862375 -363.901320 26.046 -1655.730815 -1666.581073 -1676.064616 -1541.567475 18576 gdb_18577 CC1OC2C=CCC12 3.31981 2.145090 1.746950 1.8328 71.34 -0.2370 0.0128 0.2498 828.4805 0.155477 -347.802399 -347.795498 -347.794554 -347.833399 27.154 -1761.848234 -1773.516137 -1783.592676 -1641.173233 18577 gdb_18578 OC1CC2C=CCC12 3.13743 2.245410 1.820120 1.4971 71.71 -0.2403 0.0178 0.2581 806.7944 0.156073 -347.802474 -347.795732 -347.794788 -347.833196 27.277 -1761.895297 -1773.662974 -1783.739513 -1641.045849 18578 gdb_18579 OC1CC2N=COC12 3.74863 2.192220 1.726050 0.9417 59.70 -0.2557 0.0082 0.2639 761.6695 0.120782 -399.794577 -399.788157 -399.787213 -399.825351 24.727 -1472.002455 -1481.305276 -1489.602827 -1370.677949 18579 gdb_18580 CC1CC2CC=CC12 3.62529 1.908850 1.539100 0.1574 79.44 -0.2328 0.0267 0.2595 911.1883 0.179259 -311.877633 -311.870483 -311.869539 -311.908744 28.771 -1945.391479 -1958.680865 -1969.943396 -1811.671194 18580 gdb_18581 CC1CC2OC=NC12 3.73190 2.077790 1.661730 1.5418 67.13 -0.2429 0.0186 0.2616 821.0848 0.144264 -363.870432 -363.863697 -363.862753 -363.901392 26.058 -1655.935383 -1666.818271 -1676.301815 -1541.612655 18581 gdb_18582 CC1OC2CC=CC12 3.56980 2.068030 1.675300 1.4905 72.41 -0.2413 0.0184 0.2596 842.3902 0.155195 -347.805771 -347.798826 -347.797882 -347.836760 27.244 -1763.964195 -1775.604486 -1785.681026 -1643.282291 18582 gdb_18583 OC1CC2CC=CC12 3.67885 1.958600 1.574400 1.6836 71.83 -0.2369 0.0141 0.2510 856.4664 0.155996 -347.804295 -347.797504 -347.796560 -347.835134 27.358 -1763.037991 -1774.774920 -1784.851459 -1642.261962 18583 gdb_18584 OC1CC2OC=NC12 3.83957 2.150350 1.706260 1.9502 59.84 -0.2520 0.0017 0.2538 764.7843 0.120886 -399.796880 -399.790544 -399.789600 -399.827436 24.614 -1473.447608 -1482.803139 -1491.100691 -1371.986305 18584 gdb_18585 OC1CN2CC=CC12 3.78348 2.037060 1.624940 1.7917 68.43 -0.2187 0.0068 0.2255 822.1344 0.144275 -363.838558 -363.831899 -363.830955 -363.869353 26.374 -1635.934161 -1646.864740 -1656.348284 -1521.507895 18585 gdb_18586 CC1CC2CCC=C12 4.00048 1.702120 1.338080 0.3954 81.74 -0.2202 0.0267 0.2469 986.9050 0.178736 -311.861931 -311.854506 -311.853562 -311.893339 29.367 -1935.538333 -1948.655153 -1959.917685 -1802.004418 18586 gdb_18587 CC1CC2OCC=C12 4.25635 1.749830 1.387900 1.6209 74.54 -0.2253 0.0110 0.2364 928.1737 0.154632 -347.778434 -347.771250 -347.770306 -347.809671 27.814 -1746.809981 -1758.300298 -1768.376838 -1626.283700 18587 gdb_18588 CC1OC2CCC=C12 4.09447 1.791260 1.432570 1.4390 74.06 -0.2350 0.0088 0.2438 918.2544 0.154715 -347.779824 -347.772653 -347.771709 -347.811028 27.867 -1747.682218 -1759.180693 -1769.257233 -1627.135230 18588 gdb_18589 OC1CC2CCC=C12 4.10904 1.727420 1.351780 1.4344 74.88 -0.2217 0.0200 0.2417 935.4721 0.155177 -347.784545 -347.777358 -347.776414 -347.815771 28.171 -1750.644688 -1762.133123 -1772.209663 -1630.111505 18589 gdb_18590 OC1CC2OCC=C12 4.35480 1.786010 1.409350 1.8846 67.73 -0.2282 0.0050 0.2332 874.4494 0.130996 -383.700435 -383.693464 -383.692519 -383.731525 26.653 -1561.531674 -1571.377917 -1580.267837 -1454.028087 18590 gdb_18591 OC1CN2CCN=C12 4.27535 1.857640 1.435140 2.5686 65.81 -0.2300 0.0121 0.2421 864.8764 0.132769 -379.897347 -379.890481 -379.889537 -379.928369 26.011 -1524.220616 -1534.132121 -1543.022668 -1416.314168 18591 gdb_18592 CC1CC2CCCC12 3.15631 1.935150 1.580660 0.1323 80.43 -0.2737 0.0772 0.3509 938.3756 0.203010 -313.083586 -313.076050 -313.075106 -313.115147 30.418 -2074.286220 -2089.110493 -2101.559016 -1927.477352 18592 gdb_18593 CC1CC2CCOC12 3.31967 2.021970 1.627340 1.4031 73.60 -0.2383 0.0776 0.3159 886.6407 0.179030 -349.007310 -348.999899 -348.998955 -349.038938 28.877 -1890.089111 -1903.214089 -1914.476621 -1756.437224 18593 gdb_18594 CC1CC2COCC12 3.21154 2.053520 1.670690 1.5007 73.58 -0.2477 0.0775 0.3252 877.1353 0.179419 -349.004202 -348.996980 -348.996036 -349.035717 28.520 -1888.138813 -1901.382390 -1912.644922 -1754.416018 18594 gdb_18595 CC1CC2OCCC12 3.30385 1.971590 1.615830 1.5016 73.19 -0.2403 0.0732 0.3135 890.9403 0.179191 -349.005706 -348.998409 -348.997465 -349.037181 28.810 -1889.082587 -1902.279101 -1913.541632 -1755.334691 18595 gdb_18596 CC1CC2OCOC12 3.48523 2.061550 1.669060 1.3418 66.26 -0.2504 0.0737 0.3242 838.9195 0.155090 -384.932123 -384.924962 -384.924018 -384.963643 27.269 -1706.575359 -1718.079481 -1728.156021 -1585.970639 18596 gdb_18597 CC1OC2CCCC12 3.25392 2.027910 1.680480 1.6034 73.69 -0.2394 0.0833 0.3227 879.3338 0.179259 -349.013868 -349.006631 -349.005686 -349.045026 28.784 -1894.204315 -1907.438480 -1918.700384 -1760.257499 18597 gdb_18598 CC1OC2CCOC12 3.39725 2.121980 1.730750 0.7767 66.81 -0.2443 0.0887 0.3330 829.1056 0.155259 -384.935462 -384.928378 -384.927434 -384.966647 27.236 -1708.670611 -1720.223052 -1730.299592 -1587.855676 18598 gdb_18599 CC1OC2COCC12 3.26752 2.165870 1.784620 2.0599 66.75 -0.2464 0.0851 0.3315 818.4692 0.155536 -384.932204 -384.925307 -384.924363 -384.963141 26.914 -1706.626187 -1718.295972 -1728.372512 -1585.655630 18599 gdb_18600 CN1CC2OCCC12 3.91921 1.859040 1.505860 1.5568 71.61 -0.2122 0.0882 0.3004 900.0243 0.167180 -365.043830 -365.036576 -365.035632 -365.075192 27.976 -1764.401568 -1776.735885 -1787.405421 -1636.960138 18600 gdb_18601 OC1CC2CCCC12 3.23540 1.968450 1.606490 1.5826 72.97 -0.2515 0.0611 0.3126 887.6843 0.179618 -349.009925 -349.002676 -349.001732 -349.041364 29.128 -1891.730047 -1904.956682 -1916.219213 -1757.959561 18601 gdb_18602 OC1CC2CCOC12 3.22185 2.176870 1.733400 2.5283 66.54 -0.2386 0.0657 0.3043 821.1317 0.155718 -384.928602 -384.921581 -384.920637 -384.959822 27.478 -1704.365900 -1715.957873 -1726.034413 -1583.572927 18602 gdb_18603 OC1CC2COCC12 3.10674 2.276740 1.831680 2.2951 66.14 -0.2503 0.0686 0.3189 798.5990 0.156632 -384.932069 -384.925455 -384.924511 -384.962751 26.661 -1706.541473 -1718.388843 -1728.465383 -1585.410901 18603 gdb_18604 OC1CC2OCCC12 3.32711 2.041820 1.667480 0.4053 65.86 -0.2470 0.0547 0.3017 835.0408 0.155601 -384.931117 -384.924077 -384.923133 -384.962494 27.591 -1705.944085 -1717.524136 -1727.600675 -1585.249631 18604 gdb_18605 OC1CC2OCOC12 3.50975 2.190800 1.746020 1.0822 58.83 -0.2539 0.0630 0.3169 774.9760 0.131984 -420.857525 -420.850859 -420.849915 -420.888743 25.617 -1523.431210 -1533.468216 -1542.358764 -1415.751920 18605 gdb_18606 CC1C2C=CC(=O)C12 3.15113 2.082380 1.747730 3.6174 70.38 -0.2362 -0.0512 0.1850 817.7499 0.131502 -346.625072 -346.618215 -346.617270 -346.655918 26.636 -1650.916566 -1660.834973 -1669.724893 -1543.515890 18606 gdb_18607 CC1C2C=CC(=O)N12 3.04493 2.397310 1.844530 4.3519 66.67 -0.2469 -0.0518 0.1952 767.8341 0.119863 -362.674218 -362.667556 -362.666612 -362.704872 25.575 -1533.151952 -1542.303543 -1550.601094 -1432.008168 18607 gdb_18608 CN1C2C=CC(=O)C12 3.27609 2.162330 1.796820 3.0625 66.59 -0.2329 -0.0670 0.1659 781.9746 0.119479 -362.650731 -362.643975 -362.643031 -362.681484 25.844 -1518.413648 -1527.506253 -1535.803805 -1417.331988 18608 gdb_18609 OC1C2C=CC(=O)C12 3.29516 2.109450 1.786890 3.5225 63.50 -0.2431 -0.0614 0.1817 768.6508 0.107889 -382.547495 -382.541015 -382.540071 -382.577996 25.262 -1465.903067 -1474.280312 -1481.984868 -1371.400839 18609 gdb_18610 CC1C2C=CC(C)C12 2.75557 2.166120 1.719280 0.1950 79.28 -0.2219 0.0212 0.2431 889.3216 0.178216 -311.870174 -311.862505 -311.861561 -311.901487 30.512 -1940.710889 -1953.674598 -1964.937129 -1807.117361 18610 gdb_18611 CC1C2C=CC(O)C12 2.78348 2.250360 1.768820 1.7873 71.65 -0.2305 0.0061 0.2366 835.5473 0.154944 -347.794490 -347.787112 -347.786168 -347.825595 29.190 -1756.885265 -1768.253846 -1778.330386 -1636.276153 18611 gdb_18612 CC1C=CC2C(O)C12 2.85891 2.266020 1.811130 1.5623 71.77 -0.2218 0.0078 0.2296 826.0295 0.154929 -347.795824 -347.788622 -347.787678 -347.826665 28.947 -1757.722362 -1769.201385 -1779.277924 -1636.947588 18612 gdb_18613 CN1C2C=CC(O)C12 2.89796 2.370830 1.843570 2.3847 68.69 -0.2209 -0.0025 0.2185 795.0234 0.142555 -363.823931 -363.816526 -363.815582 -363.855112 28.534 -1626.755587 -1637.218044 -1646.701588 -1512.571539 18613 gdb_18614 OC1C2C=CC(O)C12 2.87564 2.444560 1.911900 2.5020 63.87 -0.2388 -0.0052 0.2336 761.3436 0.131686 -383.722246 -383.715409 -383.714465 -383.752829 27.334 -1575.218272 -1585.148602 -1594.039150 -1467.396539 18614 gdb_18615 CC1=CCC2C(O)C12 3.03878 2.013120 1.672230 1.6719 72.84 -0.2192 0.0182 0.2374 871.1723 0.154403 -347.803937 -347.796487 -347.795543 -347.835195 29.294 -1762.813343 -1774.136743 -1784.213282 -1642.300240 18615 gdb_18616 CC1C2CC=C(C)C12 2.91091 1.963840 1.612970 0.2217 80.27 -0.2154 0.0306 0.2460 928.8955 0.177788 -311.879618 -311.871729 -311.870785 -311.911321 30.781 -1946.637084 -1959.462741 -1970.725272 -1813.288284 18616 gdb_18617 CC1C2CCC(=O)C12 2.95056 1.974280 1.670540 3.2255 71.35 -0.2328 -0.0096 0.2232 873.7663 0.154828 -347.830101 -347.822643 -347.821699 -347.861834 28.510 -1779.231488 -1790.549868 -1800.626408 -1659.016452 18617 gdb_18618 CC1C2CCC(=O)N12 2.81361 2.349140 1.745710 3.8489 67.39 -0.2424 -0.0025 0.2399 820.6950 0.143165 -363.877540 -363.870251 -363.869307 -363.909235 27.460 -1660.395717 -1670.930965 -1680.414509 -1546.534209 18618 gdb_18619 CC1C2CNC(=O)C12 3.06051 2.057000 1.724670 3.8567 67.91 -0.2364 0.0315 0.2678 836.8466 0.144231 -363.899788 -363.892537 -363.891593 -363.931140 27.708 -1674.356537 -1684.915631 -1694.399174 -1560.279793 18619 gdb_18620 CC1C2CNC(=O)N12 2.97888 2.316770 1.816390 4.7874 64.16 -0.2469 0.0372 0.2840 790.2123 0.132309 -379.942109 -379.934941 -379.933996 -379.973438 26.870 -1552.309174 -1562.031171 -1570.921091 -1444.595371 18620 gdb_18621 CC1C2COC(=N)C12 3.12431 2.066880 1.767400 3.2072 69.29 -0.2506 0.0268 0.2774 830.3662 0.144123 -363.874741 -363.867674 -363.866730 -363.905860 27.225 -1658.639319 -1669.313875 -1678.797418 -1544.416366 18621 gdb_18622 CC1C2COC(=N)N12 3.04847 2.300720 1.854480 4.0891 65.44 -0.2495 0.0311 0.2806 786.3335 0.132085 -379.913828 -379.906853 -379.905909 -379.944943 26.385 -1534.562592 -1544.405698 -1553.296246 -1426.714503 18622 gdb_18623 CC1C2COC(=O)C12 3.13471 2.084150 1.775490 4.4851 64.01 -0.2612 0.0103 0.2716 810.9430 0.131979 -383.776790 -383.769883 -383.768939 -383.807807 26.257 -1609.445123 -1619.331528 -1628.222075 -1501.895728 18623 gdb_18624 CC1C2COC(=O)N12 3.05612 2.331240 1.861900 4.9829 60.31 -0.2673 0.0155 0.2828 767.4975 0.120101 -399.818294 -399.811506 -399.810562 -399.849252 25.334 -1486.885086 -1495.956983 -1504.254535 -1385.676041 18624 gdb_18625 CC1C2N1CCC2=O 3.07771 2.014660 1.725610 2.4685 67.90 -0.2353 -0.0235 0.2119 839.8253 0.142915 -363.863869 -363.856601 -363.855657 -363.895337 27.673 -1651.817041 -1662.365467 -1671.849011 -1537.813088 18625 gdb_18626 CC1C2OCC(=O)C12 3.11469 2.032030 1.713110 2.2803 64.64 -0.2429 -0.0231 0.2198 825.7191 0.130340 -383.743935 -383.736655 -383.735711 -383.775607 27.058 -1588.828315 -1598.480659 -1607.371206 -1481.689939 18626 gdb_18627 CN1C2CCC(=O)C12 3.06121 2.058650 1.724440 2.9615 68.46 -0.2282 -0.0220 0.2062 834.8120 0.142772 -363.860368 -363.853024 -363.852080 -363.892041 27.659 -1649.620132 -1660.120868 -1669.604411 -1535.744819 18627 gdb_18628 CN1C2CNC(=O)C12 3.18811 2.135120 1.774120 3.8203 64.79 -0.2337 0.0175 0.2512 800.1311 0.132320 -379.929445 -379.922351 -379.921407 -379.960620 26.828 -1544.362400 -1554.130833 -1563.021380 -1436.551961 18628 gdb_18629 CN1C2COC(=N)C12 3.25329 2.146810 1.819840 2.8650 66.25 -0.2412 0.0128 0.2541 793.6734 0.132253 -379.904810 -379.897917 -379.896973 -379.935730 26.303 -1528.903716 -1538.798278 -1547.688825 -1420.933262 18629 gdb_18630 CN1C2COC(=O)C12 3.26820 2.160390 1.828040 3.7155 60.95 -0.2495 -0.0049 0.2446 774.8606 0.120091 -399.805369 -399.798636 -399.797692 -399.836189 25.351 -1478.774532 -1487.880942 -1496.178494 -1377.478891 18630 gdb_18631 OC1C2CCC(=O)C12 3.10730 2.023810 1.747070 2.5562 64.33 -0.2352 -0.0099 0.2253 814.2973 0.131543 -383.756069 -383.749092 -383.748148 -383.787201 26.982 -1596.442509 -1606.284988 -1615.175536 -1488.965278 18631 gdb_18632 OC1C2CNC(=O)C12 3.23667 2.075730 1.792210 3.6652 60.59 -0.2437 0.0141 0.2578 782.1300 0.121106 -399.822083 -399.815438 -399.814494 -399.852752 25.912 -1489.262717 -1498.424349 -1506.721900 -1387.872323 18632 gdb_18633 OC1C2COC(=N)C12 3.28438 2.097660 1.831510 2.9364 61.95 -0.2544 0.0144 0.2688 776.9025 0.120479 -399.796285 -399.789569 -399.788625 -399.827067 25.918 -1473.074240 -1482.191318 -1490.488870 -1371.754754 18633 gdb_18634 OC1C2COC(=O)C12 3.28282 2.121710 1.839770 3.9973 56.77 -0.2623 -0.0022 0.2601 757.7269 0.108341 -419.697897 -419.691354 -419.690409 -419.728568 24.931 -1423.605823 -1431.942908 -1439.646836 -1328.954248 18634 gdb_18635 OC1C2NCC(=O)C12 3.27505 2.043800 1.765260 4.1208 60.64 -0.2276 -0.0172 0.2104 786.9749 0.120028 -399.790043 -399.783206 -399.782262 -399.821243 26.207 -1469.157329 -1478.198478 -1486.496030 -1368.100142 18635 gdb_18636 OC1C2OCC(=O)C12 3.32739 2.066130 1.782660 2.7920 57.33 -0.2494 -0.0268 0.2225 768.4236 0.106935 -419.666719 -419.659905 -419.658961 -419.697912 25.528 -1404.041347 -1412.208377 -1419.912932 -1309.717332 18636 gdb_18637 CC1C2C(O)CCN12 2.70801 2.197230 1.752510 2.0663 70.14 -0.2185 0.0643 0.2828 857.6799 0.166719 -365.037851 -365.029957 -365.029013 -365.069992 29.988 -1760.649692 -1772.582403 -1783.251939 -1633.697091 18637 gdb_18638 CC1C2CCC(C)C12 2.57887 2.041360 1.627420 0.1498 80.92 -0.2559 0.0784 0.3342 953.4327 0.202054 -313.077873 -313.069676 -313.068732 -313.109960 32.088 -2070.701261 -2085.110751 -2097.559274 -1924.222463 18638 gdb_18639 CC1C2CCC(O)C12 2.58766 2.160950 1.688000 1.3682 73.80 -0.2499 0.0721 0.3220 893.8986 0.178415 -349.002132 -348.994069 -348.993125 -349.034441 30.881 -1886.839869 -1899.555712 -1910.818243 -1753.615316 18639 gdb_18640 CC1C2COC(C)C12 2.75124 2.132100 1.741390 1.3845 74.31 -0.2429 0.0817 0.3246 886.8457 0.178153 -349.004857 -348.997071 -348.996126 -349.036399 30.383 -1888.549831 -1901.439494 -1912.701398 -1754.843979 18640 gdb_18641 CC1C2OCC(C)C12 2.69417 2.103620 1.686180 1.4592 73.67 -0.2245 0.0791 0.3036 900.5966 0.178060 -348.994377 -348.986403 -348.985459 -349.026363 30.484 -1881.973537 -1894.745228 -1906.007759 -1748.546298 18641 gdb_18642 CC1C2OCC(O)C12 2.71743 2.323470 1.772380 1.8676 67.13 -0.2337 0.0656 0.2993 831.5620 0.154200 -384.918346 -384.910621 -384.909677 -384.950273 29.227 -1697.930167 -1709.080375 -1719.156914 -1577.580844 18642 gdb_18643 CC1CCC2C(O)C12 2.70420 2.131950 1.721260 1.3707 73.80 -0.2448 0.0690 0.3139 886.8813 0.178667 -349.005050 -348.997277 -348.996333 -349.036589 30.661 -1888.670941 -1901.568761 -1912.831292 -1754.963205 18643 gdb_18644 CC1COC2C(O)C12 2.85732 2.183110 1.804590 1.0710 66.11 -0.2347 0.0751 0.3098 831.1870 0.154506 -384.920591 -384.912947 -384.912003 -384.952332 29.102 -1699.338925 -1710.539961 -1720.616500 -1578.872885 18644 gdb_18645 CC1OCC2C(O)C12 2.87741 2.222150 1.839900 2.1278 66.65 -0.2360 0.0732 0.3092 822.4282 0.155215 -384.930910 -384.923759 -384.922815 -384.961830 28.450 -1705.814191 -1717.324588 -1727.401128 -1584.832965 18645 gdb_18646 CC1OCC2C1N2C 3.48818 1.841400 1.694100 0.7470 70.99 -0.2203 0.0884 0.3087 883.5684 0.166088 -365.037976 -365.030225 -365.029281 -365.069646 29.567 -1760.728131 -1772.750576 -1783.420111 -1633.479973 18646 gdb_18647 CN1C2CCC(O)C12 2.71914 2.223160 1.740450 2.4588 70.70 -0.2156 0.0669 0.2824 855.9160 0.166528 -365.035134 -365.027246 -365.026302 -365.067224 29.962 -1758.944750 -1770.881226 -1781.550762 -1631.960146 18647 gdb_18648 OC1C2CCC(O)C12 2.71177 2.277060 1.789200 3.0240 66.03 -0.2460 0.0592 0.3051 825.3907 0.155581 -384.932185 -384.924791 -384.923847 -384.963490 29.088 -1706.614264 -1717.972177 -1728.048717 -1585.874630 18648 gdb_18649 OC1C2OCC(O)C12 2.82380 2.452050 1.904250 2.1203 58.84 -0.2464 0.0704 0.3168 761.1473 0.131927 -420.849061 -420.842333 -420.841389 -420.879804 26.671 -1518.119974 -1528.118074 -1537.008622 -1410.142617 18649 gdb_18650 O=C1C=CCC2CC12 3.27530 2.269120 1.535860 3.8825 71.01 -0.2338 -0.0432 0.1906 829.3220 0.132767 -346.631699 -346.625225 -346.624281 -346.662205 25.596 -1655.075068 -1665.233811 -1674.124359 -1547.461039 18650 gdb_18651 O=C1C=CCC2CN12 3.15394 2.572790 1.548750 4.3900 67.09 -0.2429 -0.0416 0.2013 798.2606 0.120894 -362.671250 -362.664782 -362.663837 -362.702081 24.729 -1531.289505 -1540.562833 -1548.859757 -1430.256791 18651 gdb_18652 O=C1C=CCC2NC12 3.36110 2.291360 1.540420 3.9341 67.66 -0.2346 -0.0472 0.1874 810.3607 0.121276 -362.670734 -362.664375 -362.663431 -362.701197 24.806 -1530.965710 -1540.307437 -1548.604988 -1429.702073 18652 gdb_18653 O=C1C=CCC2OC12 3.42902 2.310580 1.556700 3.9274 64.02 -0.2466 -0.0586 0.1880 790.5054 0.108397 -382.552753 -382.546475 -382.545530 -382.583191 24.071 -1469.202509 -1477.706511 -1485.410439 -1374.660748 18653 gdb_18654 O=C1C=CCN2CC12 3.41585 2.313660 1.574290 3.4128 67.88 -0.2351 -0.0537 0.1813 798.4029 0.120784 -362.662668 -362.656323 -362.655379 -362.693065 24.756 -1525.904223 -1535.254734 -1543.552286 -1424.599170 18654 gdb_18655 O=C1C=CNC2CC12 3.40599 2.321750 1.545450 5.5214 68.34 -0.2083 -0.0231 0.1852 801.7760 0.121533 -362.684816 -362.678368 -362.677424 -362.715206 25.461 -1539.802292 -1549.088170 -1557.385722 -1438.492846 18655 gdb_18656 O=C1CC=CC2CC12 3.19085 2.302920 1.547340 3.0885 69.87 -0.2276 -0.0117 0.2158 826.2545 0.132165 -346.627366 -346.620765 -346.619821 -346.658153 25.944 -1652.356071 -1662.435121 -1671.325668 -1544.918373 18656 gdb_18657 O=C1CC=CC2CN12 3.07254 2.686170 1.618340 3.5255 66.80 -0.2376 -0.0030 0.2347 779.7952 0.120811 -362.673900 -362.667537 -362.666592 -362.704338 24.727 -1532.952404 -1542.291620 -1550.588544 -1431.673079 18657 gdb_18658 O=C1CC=CC2NC12 3.25639 2.336700 1.593610 2.9040 66.20 -0.2299 -0.0201 0.2099 798.1511 0.120733 -362.665043 -362.658616 -362.657672 -362.695600 25.127 -1527.394557 -1536.693612 -1544.991164 -1426.189905 18658 gdb_18659 O=C1CC=CC2OC12 3.31920 2.356240 1.614220 2.6184 62.35 -0.2446 -0.0351 0.2095 777.6151 0.107904 -382.546577 -382.540241 -382.539297 -382.577097 24.370 -1465.327014 -1473.794620 -1481.499176 -1370.836709 18659 gdb_18660 O=C1CN=CN2CC12 3.37874 2.412730 1.567440 2.2501 62.68 -0.2342 -0.0362 0.1980 778.1274 0.108570 -378.711933 -378.705470 -378.704526 -378.743081 24.128 -1408.214282 -1416.601568 -1424.306123 -1313.757862 18660 gdb_18661 O=C1NC=CC2CC12 3.39461 2.366620 1.555640 3.1163 67.11 -0.2110 -0.0003 0.2107 798.2603 0.121934 -362.702490 -362.696178 -362.695234 -362.732787 25.098 -1550.892886 -1560.264105 -1568.561657 -1449.525082 18661 gdb_18662 O=C1NC=CC2CN12 3.40816 2.570580 1.592620 3.9499 63.70 -0.2186 -0.0096 0.2090 764.5948 0.109765 -378.739131 -378.732806 -378.731861 -378.769707 24.350 -1425.281272 -1433.755154 -1441.459082 -1330.465917 18662 gdb_18663 O=C1NC=CC2NC12 3.47523 2.395310 1.567350 3.0474 63.81 -0.2176 -0.0109 0.2067 777.6904 0.110480 -378.739423 -378.733266 -378.732321 -378.769601 24.258 -1425.464505 -1434.043808 -1441.747736 -1330.399401 18663 gdb_18664 O=C1NC=CC2OC12 3.55673 2.411970 1.587000 3.5319 60.15 -0.2304 -0.0243 0.2061 757.2199 0.097699 -398.622080 -398.616035 -398.615091 -398.652197 23.451 -1364.101655 -1371.862686 -1378.974245 -1275.735837 18664 gdb_18665 O=C1NC=NC2CC12 3.56666 2.373670 1.598280 1.4704 63.05 -0.2415 -0.0157 0.2258 767.9337 0.110460 -378.760636 -378.754550 -378.753606 -378.790769 23.822 -1438.775853 -1447.399709 -1455.104265 -1343.682512 18665 gdb_18666 O=C1OC=NC2CC12 3.60925 2.425570 1.633050 2.6066 58.83 -0.2659 -0.0232 0.2427 745.4708 0.097415 -398.630354 -398.624362 -398.623418 -398.660534 22.911 -1369.293664 -1377.087953 -1384.199513 -1280.967380 18666 gdb_18667 N=C1OCCC2CC12 3.15572 2.325990 1.513450 3.2767 69.58 -0.2510 0.0213 0.2723 846.9806 0.144997 -363.868727 -363.861952 -363.861008 -363.899872 26.424 -1654.865480 -1665.723268 -1675.206812 -1540.658842 18667 gdb_18668 N=C1OCCC2NC12 3.22583 2.351840 1.521920 3.5602 66.24 -0.2517 0.0123 0.2640 826.6520 0.133659 -379.908410 -379.901811 -379.900867 -379.939280 25.573 -1531.162748 -1541.241798 -1550.132345 -1423.160919 18668 gdb_18669 N=C1OCCC2OC12 3.29735 2.363030 1.541110 3.8090 62.55 -0.2670 -0.0020 0.2650 806.1745 0.120868 -399.790756 -399.784250 -399.783306 -399.821564 24.802 -1469.604743 -1478.853598 -1487.151149 -1368.301572 18669 gdb_18670 N=C1OCCN2CC12 3.23363 2.401250 1.535260 2.6150 66.33 -0.2393 0.0124 0.2517 818.8143 0.132949 -379.900674 -379.894013 -379.893069 -379.931904 25.558 -1526.308338 -1536.348482 -1545.239030 -1418.532413 18670 gdb_18671 N=C1OCOC2CC12 3.36556 2.388050 1.559990 2.0712 62.41 -0.2607 0.0113 0.2720 795.2007 0.120992 -399.791085 -399.784665 -399.783721 -399.821805 24.763 -1469.811193 -1479.114014 -1487.411566 -1368.452802 18671 gdb_18672 O=C1CCCC2CC12 2.97330 2.221810 1.481120 3.3508 71.45 -0.2309 -0.0054 0.2254 879.3462 0.156283 -347.831365 -347.824452 -347.823508 -347.862408 27.331 -1780.024660 -1791.685032 -1801.761572 -1659.376642 18672 gdb_18673 O=C1CCCC2CN12 2.83201 2.585850 1.540710 3.7225 68.15 -0.2397 0.0082 0.2479 835.9943 0.144611 -363.879700 -363.872897 -363.871953 -363.910771 26.331 -1661.751136 -1672.591354 -1682.074898 -1547.498062 18673 gdb_18674 O=C1CCCC2NC12 3.05730 2.236500 1.517930 3.3017 68.03 -0.2327 -0.0125 0.2202 852.3817 0.144919 -363.872877 -363.866092 -363.865148 -363.903843 26.508 -1657.469642 -1668.321155 -1677.804699 -1543.150680 18674 gdb_18675 O=C1CCCC2OC12 3.11433 2.251800 1.540690 3.1272 64.29 -0.2445 -0.0269 0.2176 831.0393 0.132069 -383.755250 -383.748550 -383.747606 -383.786183 25.757 -1595.928579 -1605.944878 -1614.835426 -1488.326474 18675 gdb_18676 O=C1CCCN2CC12 3.09886 2.264760 1.508080 2.9248 68.52 -0.2323 -0.0186 0.2137 849.7006 0.144162 -363.862701 -363.855896 -363.854951 -363.893699 26.524 -1651.084111 -1661.923074 -1671.405990 -1536.785229 18676 gdb_18677 O=C1CCOC2CC12 3.17263 2.271640 1.511050 1.9534 64.99 -0.2394 -0.0165 0.2229 830.0429 0.131853 -383.747243 -383.740562 -383.739618 -383.778151 25.926 -1590.904115 -1600.932336 -1609.822884 -1483.286321 18677 gdb_18678 O=C1CNCC2CC12 3.01396 2.282170 1.504680 3.0232 67.94 -0.2128 -0.0115 0.2013 850.8075 0.145066 -363.866208 -363.859397 -363.858453 -363.897201 26.684 -1653.284785 -1664.119983 -1673.603526 -1538.982765 18678 gdb_18679 O=C1CNCC2CN12 2.89720 2.622600 1.550520 3.5650 64.72 -0.2225 0.0011 0.2237 811.3032 0.133429 -379.914168 -379.907512 -379.906568 -379.945014 25.691 -1534.775945 -1544.819226 -1553.709774 -1426.759056 18679 gdb_18680 O=C1CNCC2NC12 3.10573 2.296860 1.545570 3.3414 64.69 -0.2158 -0.0182 0.1976 823.2157 0.133703 -379.906940 -379.900270 -379.899325 -379.937811 25.875 -1530.240310 -1540.274806 -1549.164726 -1422.239108 18680 gdb_18681 O=C1CNCC2OC12 3.16572 2.311300 1.569840 2.7594 60.98 -0.2259 -0.0326 0.1933 801.9489 0.120778 -399.788670 -399.782066 -399.781122 -399.819532 25.167 -1468.295759 -1477.483118 -1485.780670 -1367.026474 18681 gdb_18682 O=C1COCC2CC12 3.05757 2.335810 1.510200 3.3447 64.48 -0.2310 -0.0179 0.2131 831.2502 0.132049 -383.742942 -383.736231 -383.735287 -383.773957 25.809 -1588.205199 -1598.214595 -1607.105142 -1480.654549 18682 gdb_18683 O=C1COCC2CN12 3.20424 2.484800 1.604950 3.6458 61.57 -0.2402 -0.0105 0.2297 783.8221 0.120558 -399.790041 -399.783525 -399.782581 -399.820856 24.703 -1469.156074 -1478.398654 -1486.696205 -1367.857296 18683 gdb_18684 O=C1COCC2NC12 3.16760 2.340100 1.548000 3.5046 61.15 -0.2342 -0.0247 0.2095 804.7185 0.120681 -399.782990 -399.776414 -399.775469 -399.813848 25.031 -1464.731508 -1473.936437 -1482.233361 -1363.459713 18684 gdb_18685 O=C1COCC2OC12 3.23463 2.351480 1.570210 2.6284 57.52 -0.2460 -0.0397 0.2062 784.0633 0.107801 -419.664090 -419.657590 -419.656646 -419.694924 24.291 -1402.391626 -1410.755694 -1418.460249 -1307.842335 18685 gdb_18686 O=C1NCCC2CC12 3.07701 2.310780 1.470790 3.8305 68.11 -0.2342 0.0243 0.2585 857.1063 0.145651 -363.896429 -363.889637 -363.888693 -363.927451 26.541 -1672.248734 -1683.095855 -1692.579398 -1557.964912 18686 gdb_18687 O=C1NCCC2CN12 3.01712 2.589370 1.553620 4.6413 64.88 -0.2409 0.0449 0.2858 809.8862 0.133809 -379.941996 -379.935365 -379.934421 -379.972704 25.740 -1552.238265 -1562.297235 -1571.187782 -1444.134780 18687 gdb_18688 O=C1NCCC2NC12 3.14437 2.332870 1.479190 4.1441 64.76 -0.2326 0.0160 0.2487 836.9218 0.134159 -379.935387 -379.928705 -379.927761 -379.966312 25.815 -1548.091058 -1558.118025 -1567.008572 -1440.123742 18688 gdb_18689 O=C1NCCC2OC12 3.21857 2.337310 1.495330 4.5892 61.00 -0.2446 0.0014 0.2460 817.1984 0.121326 -399.816918 -399.810310 -399.809366 -399.847834 25.071 -1486.021633 -1495.206482 -1503.504034 -1384.786234 18689 gdb_18690 O=C1NCCN2CC12 3.17321 2.374840 1.503310 3.3500 64.93 -0.2322 0.0170 0.2492 826.3023 0.133505 -379.928775 -379.922064 -379.921120 -379.959818 25.795 -1543.941969 -1553.950737 -1562.841285 -1436.048699 18690 gdb_18691 O=C1OCCC2CC12 3.14409 2.361350 1.511010 4.5516 64.27 -0.2561 0.0073 0.2634 828.9647 0.132801 -383.769708 -383.763078 -383.762133 -383.800711 25.504 -1605.001105 -1615.061329 -1623.951249 -1497.442924 18691 gdb_18692 O=C1OCCC2CN12 3.05653 2.662730 1.589540 5.2353 61.15 -0.2613 0.0276 0.2889 784.3229 0.121192 -399.814793 -399.808439 -399.807495 -399.845294 24.405 -1484.688177 -1494.032413 -1502.329965 -1383.192361 18692 gdb_18693 O=C1OCCC2NC12 3.21809 2.383950 1.521760 5.0360 60.90 -0.2518 -0.0022 0.2496 808.4039 0.121332 -399.807937 -399.801436 -399.800492 -399.838796 24.732 -1480.385975 -1489.637968 -1497.935519 -1379.114807 18693 gdb_18694 O=C1OCCC2OC12 3.29218 2.391250 1.538540 4.8520 57.25 -0.2680 -0.0174 0.2505 788.8837 0.108516 -419.688731 -419.682311 -419.681367 -419.719559 23.978 -1417.854075 -1426.268344 -1433.972899 -1323.301019 18694 gdb_18695 O=C1OCCN2CC12 3.22304 2.437270 1.543010 3.4522 61.07 -0.2465 -0.0020 0.2445 798.8484 0.120813 -399.801826 -399.795348 -399.794404 -399.832688 24.607 -1476.551267 -1485.817693 -1494.115244 -1375.281982 18695 gdb_18696 O=C1OCOC2CC12 3.36556 2.416750 1.565650 3.5854 57.21 -0.2671 -0.0037 0.2634 775.9912 0.108772 -419.691648 -419.685369 -419.684425 -419.722246 23.845 -1419.684519 -1428.187266 -1435.891822 -1324.987136 18696 gdb_18697 CC1=CCCC2CC12 2.95063 2.162630 1.384340 0.2369 80.84 -0.2201 0.0295 0.2496 953.9842 0.179042 -311.880560 -311.873035 -311.872091 -311.911988 29.828 -1947.228198 -1960.282268 -1971.544799 -1813.706833 18697 gdb_18698 CC1=CCCC2NC12 3.01976 2.178560 1.394730 1.4516 77.37 -0.2263 0.0227 0.2489 932.5219 0.167693 -327.921419 -327.914019 -327.913075 -327.952807 28.996 -1824.263417 -1836.506745 -1847.176280 -1697.094325 18698 gdb_18699 CC1=CCCC2OC12 3.09412 2.170860 1.402300 1.8498 73.26 -0.2346 0.0109 0.2455 915.0707 0.154875 -347.804879 -347.797533 -347.796588 -347.836322 28.292 -1763.404456 -1774.793117 -1784.869029 -1643.007442 18699 gdb_18700 CC1=CCOC2CC12 3.17600 2.182900 1.427250 1.4147 73.95 -0.2270 0.0196 0.2466 901.8835 0.154635 -347.796228 -347.788915 -347.787971 -347.827505 28.422 -1757.975876 -1769.385245 -1779.461784 -1637.474695 18700 gdb_18701 CC1C=CCC2CC12 3.15437 2.118880 1.475280 0.3040 79.72 -0.2345 0.0291 0.2636 921.3197 0.179223 -311.878203 -311.870842 -311.869898 -311.909455 29.542 -1945.749159 -1958.906140 -1970.168672 -1812.117353 18701 gdb_18702 CC1C=CCC2OC12 3.23856 2.214670 1.517530 1.7026 72.72 -0.2426 0.0251 0.2677 873.7587 0.155122 -347.806470 -347.799336 -347.798392 -347.837635 27.907 -1764.402823 -1775.924516 -1786.001056 -1643.831362 18702 gdb_18703 CC1N=COC2CC12 3.30818 2.289350 1.568330 1.9667 68.07 -0.2440 0.0264 0.2704 835.2929 0.143934 -363.861954 -363.855039 -363.854094 -363.892960 26.939 -1650.615361 -1661.385298 -1670.868214 -1536.321500 18703 gdb_18704 OC1C=CCC2CC12 3.21374 2.150640 1.498970 1.8161 72.09 -0.2464 0.0175 0.2639 870.7256 0.155900 -347.804044 -347.796981 -347.796037 -347.834997 28.269 -1762.880486 -1774.446732 -1784.523272 -1642.175993 18704 gdb_18705 OC1C=CCC2NC12 3.22290 2.260700 1.538900 2.5081 68.71 -0.2438 0.0222 0.2660 839.5783 0.145018 -363.848263 -363.841494 -363.840550 -363.879025 27.024 -1642.024136 -1652.885689 -1662.369232 -1527.577162 18705 gdb_18706 OC1C=CCC2OC12 3.29968 2.270060 1.552690 2.3203 65.07 -0.2535 0.0127 0.2662 820.8879 0.131971 -383.731452 -383.724703 -383.723759 -383.762274 26.426 -1580.995120 -1590.980671 -1599.871219 -1473.323361 18706 gdb_18707 OC1C=CCN2CC12 3.33189 2.189800 1.538530 1.5706 68.85 -0.2272 0.0081 0.2353 839.3725 0.144019 -363.835756 -363.828829 -363.827885 -363.866614 27.403 -1634.175881 -1644.938287 -1654.421831 -1519.789147 18707 gdb_18708 CC1CC=CC2CC12 3.13514 2.121000 1.469400 0.3388 79.41 -0.2209 0.0256 0.2466 920.6628 0.179318 -311.878701 -311.871384 -311.870440 -311.909770 29.594 -1946.061659 -1959.246250 -1970.508782 -1812.315018 18708 gdb_18709 CC1CC=CC2NC12 3.23790 2.149190 1.492140 1.3546 75.98 -0.2242 0.0178 0.2420 895.1159 0.167939 -327.920378 -327.913191 -327.912247 -327.951389 28.761 -1823.610180 -1835.987168 -1846.656703 -1696.204518 18709 gdb_18710 CC1CC=CC2OC12 3.31701 2.159450 1.506760 1.7533 72.06 -0.2382 0.0029 0.2410 875.3024 0.155117 -347.804615 -347.797494 -347.796550 -347.835650 28.022 -1763.238794 -1774.768644 -1784.845184 -1642.585756 18710 gdb_18711 CC1OC=NC2CC12 3.37821 2.284180 1.579390 2.2604 68.35 -0.2321 0.0212 0.2534 831.4120 0.143857 -363.866486 -363.859519 -363.858575 -363.897550 26.992 -1653.459232 -1664.196539 -1673.680082 -1539.201766 18711 gdb_18712 OC1CC=CC2CC12 3.18728 2.169470 1.490720 1.0769 72.37 -0.2262 0.0203 0.2465 870.3690 0.155805 -347.802520 -347.795440 -347.794496 -347.833427 28.384 -1761.924163 -1773.479741 -1783.556281 -1641.190804 18712 gdb_18713 OC1CC=CC2NC12 3.27814 2.195580 1.513380 1.7273 68.44 -0.2307 0.0093 0.2400 845.0080 0.144643 -363.845705 -363.838826 -363.837881 -363.876544 27.410 -1640.418968 -1651.211495 -1660.694411 -1526.020312 18713 gdb_18714 OC1CC=CC2OC12 3.36388 2.196060 1.526500 1.4602 64.61 -0.2453 -0.0057 0.2396 826.5226 0.131759 -383.728672 -383.721870 -383.720925 -383.759456 26.714 -1579.250645 -1589.202938 -1598.092858 -1471.555041 18714 gdb_18715 CC1CCCC2CC12 2.91123 2.048880 1.398140 0.2070 80.88 -0.2596 0.0810 0.3406 980.1638 0.203198 -313.082339 -313.074683 -313.073739 -313.113787 31.029 -2073.503717 -2088.252688 -2100.701212 -1926.623940 18715 gdb_18716 CC1CCCC2OC12 3.09484 2.078090 1.439110 1.7369 73.95 -0.2566 0.0826 0.3392 932.1291 0.179064 -349.013386 -349.005926 -349.004982 -349.044792 29.443 -1893.901856 -1906.996086 -1918.258617 -1760.110662 18716 gdb_18717 CC1CCOC2CC12 3.05196 2.109460 1.444770 1.4189 74.24 -0.2373 0.0836 0.3209 925.2775 0.178827 -348.999554 -348.992099 -348.991155 -349.030925 29.635 -1885.222151 -1898.319519 -1909.582051 -1751.408994 18717 gdb_18718 CC1COCC2CC12 2.98246 2.147160 1.447840 1.2518 73.79 -0.2431 0.0775 0.3206 924.0486 0.179224 -348.998865 -348.991435 -348.990491 -349.030208 29.436 -1884.789797 -1897.902853 -1909.165385 -1750.959070 18718 gdb_18719 CC1COCC2CN12 3.08524 2.230300 1.496360 1.2763 70.72 -0.2177 0.0784 0.2961 886.8608 0.167260 -365.032826 -365.025521 -365.024577 -365.064059 28.639 -1757.496459 -1769.798773 -1780.468309 -1629.974080 18719 gdb_18720 CC1COCC2NC12 3.10778 2.161820 1.474120 1.9952 70.67 -0.2399 0.0681 0.3080 897.3151 0.167942 -365.043911 -365.036615 -365.035671 -365.075174 28.602 -1764.452397 -1776.760358 -1787.429894 -1636.948843 18720 gdb_18721 CC1COCC2OC12 3.18702 2.170760 1.491400 1.0967 66.96 -0.2503 0.0799 0.3302 876.6638 0.155061 -384.928349 -384.921123 -384.920179 -384.959599 27.877 -1704.207140 -1715.670474 -1725.747014 -1583.432993 18721 gdb_18722 CC1OCCC2CC12 3.06094 2.170140 1.480170 1.2363 74.34 -0.2437 0.0832 0.3269 915.1621 0.179150 -349.005210 -348.997810 -348.996866 -349.036506 29.461 -1888.771342 -1901.903223 -1913.165754 -1754.911122 18722 gdb_18723 CC1OCCC2NC12 3.09041 2.226890 1.497810 2.4812 71.22 -0.2402 0.0709 0.3110 891.0342 0.167716 -365.047162 -365.039910 -365.038966 -365.078355 28.622 -1766.492428 -1778.828000 -1789.497536 -1638.944949 18723 gdb_18724 CC1OCCC2OC12 3.15675 2.244260 1.516420 2.2407 67.44 -0.2539 0.0840 0.3379 869.7949 0.154867 -384.931668 -384.924485 -384.923541 -384.962863 27.884 -1706.289842 -1717.780160 -1727.856699 -1585.481182 18724 gdb_18725 CC1OCCN2CC12 3.16235 2.211460 1.515610 0.5077 71.13 -0.2187 0.0889 0.3076 884.3088 0.167283 -365.037534 -365.030245 -365.029301 -365.068804 28.558 -1760.450772 -1772.763126 -1783.432661 -1632.951610 18725 gdb_18726 CC1OCOC2CC12 3.21662 2.231910 1.529920 1.8492 67.20 -0.2482 0.0850 0.3333 861.7420 0.155112 -384.928186 -384.921073 -384.920129 -384.959261 27.877 -1704.104856 -1715.639099 -1725.715638 -1583.220895 18726 gdb_18727 CN1CCOC2CC12 3.17403 2.155180 1.454900 1.4274 72.06 -0.2035 0.0848 0.2883 902.6499 0.166753 -365.027186 -365.019740 -365.018796 -365.058699 28.943 -1753.957308 -1766.171144 -1776.840679 -1626.610632 18727 gdb_18728 OC1CCCC2CC12 2.96143 2.096950 1.421280 1.4664 73.86 -0.2561 0.0743 0.3304 927.7649 0.179721 -349.006689 -348.999287 -348.998342 -349.037955 29.788 -1889.699428 -1902.830054 -1914.091958 -1755.820383 18728 gdb_18729 OC1CCCC2NC12 3.06314 2.121260 1.451760 2.1428 70.09 -0.2432 0.0690 0.3122 898.4231 0.168752 -365.054555 -365.047391 -365.046447 -365.085691 28.725 -1771.131602 -1783.522395 -1794.191931 -1643.548355 18729 gdb_18730 OC1CCCC2OC12 3.14451 2.117940 1.463420 1.9858 66.43 -0.2594 0.0804 0.3398 880.1212 0.155728 -384.938448 -384.931309 -384.930365 -384.969619 28.115 -1710.544353 -1722.062281 -1732.138821 -1589.720633 18730 gdb_18731 OC1CCCN2CC12 3.05176 2.148570 1.458750 2.2546 70.75 -0.2183 0.0685 0.2868 895.1017 0.167751 -365.038713 -365.031397 -365.030453 -365.069982 28.959 -1761.190605 -1773.486016 -1784.155552 -1633.690816 18731 gdb_18732 OC1CCOC2CC12 3.11042 2.159120 1.470040 1.8739 67.31 -0.2413 0.0732 0.3145 873.2213 0.155337 -384.923175 -384.915970 -384.915025 -384.954379 28.384 -1700.960408 -1712.436920 -1722.512833 -1580.157396 18732 gdb_18733 OC1COCC2CC12 3.03465 2.198910 1.472960 0.2209 66.77 -0.2422 0.0685 0.3107 872.5306 0.155781 -384.921952 -384.914775 -384.913831 -384.953105 28.199 -1700.192965 -1711.687047 -1721.763587 -1579.357949 18733 gdb_18734 OC1COCC2NC12 2.94774 2.454930 1.672590 3.4951 63.32 -0.2392 0.0618 0.3010 804.8998 0.144947 -400.970681 -400.963973 -400.963029 -401.001356 26.684 -1582.166680 -1593.065883 -1602.549427 -1467.409089 18734 gdb_18735 OC1COCC2OC12 3.25543 2.201520 1.508410 1.7971 59.93 -0.2511 0.0595 0.3107 829.4810 0.131458 -420.848938 -420.841957 -420.841013 -420.879953 26.695 -1518.042790 -1527.882131 -1536.772679 -1410.236116 18735 gdb_18736 CC1CC2CC(=O)C12 2.90794 2.209330 1.523210 2.8110 71.37 -0.2360 -0.0201 0.2159 880.4691 0.153581 -347.802054 -347.794551 -347.793607 -347.834051 28.690 -1761.631744 -1772.921885 -1782.998425 -1641.582369 18736 gdb_18737 CC1CC2CC(=O)N12 2.99497 2.391190 1.570070 3.5406 68.15 -0.2354 -0.0005 0.2349 840.3843 0.142824 -363.858914 -363.851754 -363.850810 -363.890208 27.453 -1648.707734 -1659.323931 -1668.807475 -1534.594595 18737 gdb_18738 CC1CC2NC(=O)C12 3.02723 2.250650 1.566720 3.6313 67.96 -0.2419 0.0270 0.2689 847.1990 0.143279 -363.873996 -363.866763 -363.865819 -363.905434 27.722 -1658.171825 -1668.742214 -1678.225757 -1544.149047 18738 gdb_18739 CC1CC2OC(=N)C12 3.11776 2.206400 1.574420 2.6913 68.82 -0.2578 0.0248 0.2826 849.9466 0.143016 -363.851244 -363.844092 -363.843147 -363.882647 27.430 -1643.894740 -1654.515957 -1663.998873 -1529.849999 18739 gdb_18740 CC1CC2OC(=O)C12 3.13999 2.228450 1.589660 4.1447 63.71 -0.2701 0.0073 0.2775 828.1928 0.131069 -383.755875 -383.748889 -383.747945 -383.787186 26.377 -1596.320773 -1606.157604 -1615.048151 -1488.955865 18740 gdb_18741 CC1CN2CC(=O)C12 2.99828 2.217310 1.531250 1.9961 67.76 -0.2329 -0.0307 0.2022 860.3686 0.142019 -363.834025 -363.826677 -363.825733 -363.865875 27.677 -1633.089662 -1643.587888 -1653.071432 -1519.325418 18741 gdb_18742 CC1OC2CC(=O)C12 3.12101 2.200380 1.580290 1.8573 64.54 -0.2467 -0.0300 0.2167 831.7691 0.129525 -383.727400 -383.720188 -383.719244 -383.758988 27.161 -1578.452454 -1588.147468 -1597.038015 -1471.261366 18742 gdb_18743 CN1CC2CC(=O)C12 3.02314 2.305240 1.569200 2.3760 69.18 -0.2053 -0.0263 0.1791 843.5171 0.141859 -363.834600 -363.827185 -363.826240 -363.866353 27.748 -1633.450480 -1643.906663 -1653.389579 -1519.625368 18743 gdb_18744 CN1CC2NC(=O)C12 3.17691 2.305940 1.598720 3.2438 65.51 -0.2122 0.0170 0.2292 815.9259 0.131534 -379.905637 -379.898525 -379.897581 -379.936924 26.733 -1529.422666 -1539.179803 -1548.070351 -1421.682508 18744 gdb_18745 CN1CC2OC(=N)C12 3.96809 1.850760 1.416120 3.1072 66.96 -0.2233 0.0198 0.2431 887.6963 0.130958 -379.878052 -379.870964 -379.870020 -379.909365 26.634 -1512.112830 -1521.885028 -1530.775575 -1404.388987 18745 gdb_18746 CN1CC2OC(=O)C12 3.99417 1.856190 1.425430 4.6240 61.67 -0.2291 0.0023 0.2314 866.8024 0.119020 -399.781983 -399.775056 -399.774112 -399.813214 25.592 -1464.099606 -1473.084280 -1481.381832 -1363.061872 18746 gdb_18747 OC1CC2CC(=O)C12 3.05473 2.218220 1.561390 4.0561 64.65 -0.2350 -0.0173 0.2177 832.0043 0.129919 -383.725076 -383.717799 -383.716855 -383.757132 27.479 -1576.994123 -1586.648349 -1595.538896 -1470.096710 18747 gdb_18748 OC1CC2NC(=O)C12 3.15813 2.272630 1.595530 4.8728 61.36 -0.2410 0.0272 0.2682 801.8630 0.119540 -399.795792 -399.788791 -399.787847 -399.827050 26.580 -1472.764878 -1481.703116 -1490.000668 -1371.744087 18748 gdb_18749 OC1CC2OC(=N)C12 3.12343 2.362330 1.633080 2.5346 61.52 -0.2675 0.0099 0.2774 789.4968 0.119684 -399.776967 -399.770210 -399.769266 -399.807971 25.983 -1460.952021 -1470.043371 -1478.340923 -1359.771842 18749 gdb_18750 OC1CC2OC(=O)C12 3.19893 2.291740 1.617550 3.5716 56.59 -0.2769 -0.0062 0.2707 780.1395 0.107553 -419.680057 -419.673358 -419.672414 -419.711170 25.111 -1412.411062 -1420.650256 -1428.354811 -1318.036846 18750 gdb_18751 OC1CN2CC(=O)C12 3.15742 2.251170 1.610470 1.8324 60.83 -0.2333 -0.0319 0.2014 800.3211 0.118375 -399.757895 -399.750834 -399.749890 -399.789562 26.402 -1448.984169 -1457.884757 -1466.182309 -1348.220029 18751 gdb_18752 CC1CC2CC(C)C12 2.68996 2.099450 1.469400 0.1882 81.14 -0.2589 0.0724 0.3313 972.7846 0.201137 -313.046821 -313.038623 -313.037679 -313.079465 32.076 -2051.215852 -2065.624714 -2078.073237 -1905.086576 18752 gdb_18753 CC1CC2CC(O)C12 2.76301 2.174450 1.527130 1.6584 73.58 -0.2509 0.0630 0.3140 909.3714 0.177959 -348.974936 -348.967166 -348.966221 -349.006721 30.712 -1869.774135 -1882.673837 -1893.935741 -1736.220767 18753 gdb_18754 CC1CC2OC(C)C12 2.80896 2.138960 1.515020 1.7142 74.17 -0.2338 0.0742 0.3080 924.2499 0.177177 -348.974976 -348.967026 -348.966082 -349.007249 30.568 -1869.799235 -1882.585986 -1893.848517 -1736.552091 18754 gdb_18755 CC1CN2CC(O)C12 2.74128 2.325080 1.557170 1.5183 70.61 -0.2098 0.0531 0.2628 881.8180 0.166134 -365.008424 -365.000614 -364.999669 -365.040981 29.799 -1742.183985 -1754.169407 -1764.838315 -1615.492428 18755 gdb_18756 CC1OC2CC(O)C12 2.85823 2.232250 1.570870 0.6285 66.67 -0.2422 0.0586 0.3009 862.9609 0.153740 -384.901947 -384.894321 -384.893377 -384.933787 29.306 -1687.639647 -1698.851978 -1708.928518 -1567.235730 18756 gdb_18757 CC1OC2CN(C)C12 3.35350 1.929940 1.474080 2.0048 72.22 -0.2119 0.0788 0.2906 924.2435 0.165123 -365.014517 -365.006696 -365.005751 -365.046400 29.677 -1746.007397 -1757.985916 -1768.654824 -1618.892899 18757 gdb_18758 OC1CC2CC(O)C12 2.90911 2.301010 1.627030 3.1954 66.62 -0.2417 0.0544 0.2961 838.9005 0.154749 -384.906432 -384.899083 -384.898138 -384.937888 29.058 -1690.454025 -1701.840176 -1711.916088 -1569.809145 18758 gdb_18759 OC1CN2CC(O)C12 2.80693 2.465280 1.643670 2.0549 62.91 -0.2200 0.0395 0.2595 814.3735 0.143576 -400.938995 -400.931975 -400.931030 -400.970195 27.648 -1562.283429 -1572.986850 -1582.469766 -1447.855281 18759 gdb_18760 C1CC23CCC2CC13 3.63495 2.160440 1.661560 0.0816 78.22 -0.2477 0.0904 0.3382 856.8769 0.179292 -311.829439 -311.822658 -311.821713 -311.860210 27.768 -1915.149310 -1928.670247 -1939.932151 -1781.215672 18760 gdb_18761 C1CC23CCC2OC13 3.80732 2.231810 1.703980 1.6751 70.97 -0.2314 0.0661 0.2975 811.1831 0.155402 -347.754522 -347.748029 -347.747085 -347.784930 26.269 -1731.804986 -1743.728912 -1753.805451 -1610.758500 18761 gdb_18762 C1CC23COC2CC13 3.82610 2.188180 1.690780 1.8600 71.05 -0.2369 0.0698 0.3066 811.8747 0.155470 -347.750260 -347.743770 -347.742826 -347.780725 26.092 -1729.130542 -1741.056351 -1751.132890 -1608.119824 18762 gdb_18763 C1CC23COC2CN13 4.01692 2.232880 1.742260 2.2961 67.46 -0.2178 0.0654 0.2833 781.5962 0.143791 -363.785461 -363.779143 -363.778198 -363.815746 25.200 -1602.615315 -1613.759875 -1623.242791 -1487.869020 18763 gdb_18764 C1CC23OCC2CC13 3.69635 2.285670 1.722130 1.5491 70.94 -0.2274 0.0739 0.3013 804.7179 0.155462 -347.754024 -347.747554 -347.746610 -347.784450 26.154 -1731.492486 -1743.430845 -1753.507385 -1610.457295 18764 gdb_18765 C1CC23OCC2NC13 3.79550 2.319860 1.739270 0.7960 67.55 -0.2121 0.0594 0.2715 781.6949 0.143993 -363.792774 -363.786411 -363.785467 -363.823068 25.626 -1607.204289 -1618.320611 -1627.804154 -1492.463641 18765 gdb_18766 C1CC23OCC2OC13 3.86072 2.360440 1.759640 1.0259 63.72 -0.2320 0.0513 0.2833 761.0394 0.131483 -383.674822 -383.668641 -383.667697 -383.704941 24.665 -1545.459286 -1555.801261 -1564.691809 -1437.346388 18766 gdb_18767 C1OC23COC2CC13 3.88874 2.309960 1.751130 1.7335 63.81 -0.2415 0.0570 0.2985 761.6153 0.131649 -383.670806 -383.664626 -383.663682 -383.700971 24.470 -1542.939209 -1553.281813 -1562.172360 -1434.855177 18767 gdb_18768 O1CC23COC2CC13 4.03931 2.214790 1.723530 1.0889 63.98 -0.2456 0.0622 0.3077 767.0006 0.131672 -383.669018 -383.662814 -383.661870 -383.699231 24.394 -1541.817223 -1552.144767 -1561.035314 -1433.763311 18768 gdb_18769 CC12C3C1C1C3CC21 3.88409 2.363130 2.063510 0.1727 74.36 -0.2328 0.0990 0.3318 752.9730 0.155348 -310.600542 -310.594372 -310.593428 -310.630307 25.973 -1771.857003 -1783.984242 -1794.060781 -1650.663052 18769 gdb_18770 CC12C3C1C1C3CN21 3.93906 2.488730 2.152290 1.4556 70.50 -0.2155 0.0859 0.3014 719.0739 0.143696 -326.635755 -326.629708 -326.628764 -326.665438 25.121 -1645.349306 -1656.664548 -1666.148092 -1530.481273 18770 gdb_18771 CC12C3C1C1C3OC21 4.02097 2.411500 2.098120 1.7497 66.43 -0.2401 0.0850 0.3251 714.3088 0.131398 -346.521980 -346.516042 -346.515098 -346.551656 24.459 -1586.225408 -1596.720496 -1605.611043 -1478.090547 18771 gdb_18772 CC12C3C1N1C3CC21 4.03705 2.377240 2.087080 1.9172 70.38 -0.2158 0.0844 0.3003 732.7244 0.143876 -326.639630 -326.633555 -326.632611 -326.669381 25.042 -1647.780903 -1659.078575 -1668.562119 -1532.955541 18772 gdb_18773 CC12C3C1N1CC2C31 4.04351 2.391270 2.102260 1.7690 70.40 -0.2119 0.0792 0.2912 728.5601 0.143761 -326.633104 -326.627055 -326.626111 -326.662809 25.063 -1643.685779 -1654.999767 -1664.483310 -1528.831552 18773 gdb_18774 CC12C3C4C(CC14)N23 3.95463 2.446050 2.128350 1.6768 70.55 -0.2226 0.0847 0.3073 725.1164 0.143663 -326.645302 -326.639233 -326.638288 -326.675017 25.136 -1651.340134 -1662.641571 -1672.124487 -1536.492182 18774 gdb_18775 CC12C3C4CC1C4N23 4.05192 2.379500 2.086390 1.8016 70.07 -0.2238 0.0815 0.3053 732.3587 0.143916 -326.648373 -326.642306 -326.641362 -326.678122 25.018 -1653.267214 -1664.569906 -1674.053450 -1538.440597 18775 gdb_18776 CC12C3C4OC1C4N23 4.19961 2.420930 2.118700 0.3206 62.39 -0.2429 0.0606 0.3035 694.6136 0.119801 -362.567109 -362.561280 -362.560336 -362.596749 23.536 -1465.940090 -1475.614396 -1483.911948 -1364.160013 18776 gdb_18777 OC12C3C1C1C3CC21 3.96769 2.408140 2.106080 1.2415 66.77 -0.2341 0.0760 0.3101 705.2581 0.131794 -346.521441 -346.515636 -346.514692 -346.550827 24.767 -1585.887180 -1596.465727 -1605.356275 -1477.570342 18777 gdb_18778 OC12C3C1C1C3OC21 4.11001 2.460440 2.143140 0.8800 58.91 -0.2346 0.0739 0.3085 666.4419 0.107802 -382.442301 -382.436761 -382.435817 -382.471542 23.234 -1399.892885 -1408.859989 -1416.564544 -1304.599996 18778 gdb_18779 OC12C3C1N1C3CC21 4.11799 2.428000 2.132290 2.5256 62.94 -0.2155 0.0680 0.2835 684.6844 0.120373 -362.559969 -362.554292 -362.553348 -362.589296 23.769 -1461.459676 -1471.229363 -1479.526915 -1359.483188 18779 gdb_18780 OC12C3C1N1CC2C31 4.13153 2.437700 2.146600 1.2069 62.76 -0.2124 0.0680 0.2804 680.8541 0.120190 -362.552944 -362.547260 -362.546316 -362.582270 23.845 -1457.051425 -1466.816720 -1475.114272 -1355.074310 18780 gdb_18781 N=C1C2OC3CN1C23 3.98793 2.479610 2.050320 2.9047 62.26 -0.2352 -0.0120 0.2232 683.7112 0.109211 -378.641927 -378.636335 -378.635391 -378.671471 22.385 -1364.284887 -1373.218733 -1380.923288 -1268.821943 18781 gdb_18782 O=C1C2CC3CC1C23 3.76142 2.299550 1.886090 3.1605 67.63 -0.2346 -0.0148 0.2199 746.5749 0.132477 -346.580731 -346.574775 -346.573831 -346.610641 24.152 -1623.092189 -1633.575982 -1642.466529 -1515.104165 18782 gdb_18783 O=C1C2CC3CC1N23 3.84875 2.350010 1.917590 2.6820 63.92 -0.2461 -0.0311 0.2149 723.8719 0.120862 -362.620283 -362.614441 -362.613497 -362.650112 23.278 -1499.307254 -1508.973402 -1517.270954 -1397.645776 18783 gdb_18784 O=C1C2CC3CN1C23 3.76188 2.492240 2.059420 4.0337 63.95 -0.2326 -0.0069 0.2257 698.1425 0.121394 -362.628396 -362.622710 -362.621766 -362.658013 22.889 -1504.398234 -1514.162274 -1522.459826 -1402.603724 18784 gdb_18785 O=C1C2CC3OC1C23 3.94007 2.349240 1.939800 3.4620 60.56 -0.2323 -0.0317 0.2006 704.8496 0.108327 -382.496435 -382.490703 -382.489759 -382.526230 22.651 -1433.862458 -1442.709079 -1450.413635 -1338.917208 18785 gdb_18786 O=C1C2CN3CC1C23 3.96063 2.314420 1.922500 1.6036 63.92 -0.2288 -0.0252 0.2036 720.0683 0.120809 -362.610542 -362.604740 -362.603796 -362.640324 23.235 -1493.194689 -1502.885938 -1511.183489 -1391.503718 18786 gdb_18787 O=C1C2NC3CN1C23 3.88236 2.500470 2.071840 4.6226 60.43 -0.2340 -0.0167 0.2173 679.5496 0.109583 -378.657037 -378.651424 -378.650480 -378.686586 22.492 -1373.766548 -1382.687216 -1390.391772 -1278.306742 18787 gdb_18788 O=C1C2OC3CN1C23 3.94717 2.535960 2.111360 3.7133 57.21 -0.2380 -0.0290 0.2089 659.2009 0.097009 -398.539808 -398.534345 -398.533401 -398.569289 21.483 -1312.475234 -1320.601476 -1327.713035 -1223.710321 18788 gdb_18789 CC1C2CC3CC1C23 3.28414 2.240490 1.977240 0.1779 77.23 -0.2543 0.0849 0.3391 813.7679 0.179420 -311.833179 -311.826491 -311.825547 -311.863532 27.759 -1917.496194 -1931.075489 -1942.338020 -1783.300257 18789 gdb_18790 CC1C2CC3CC1N23 3.37644 2.275840 2.006340 1.7666 73.12 -0.2185 0.0769 0.2954 790.8885 0.168058 -327.875544 -327.868954 -327.868010 -327.905878 26.830 -1795.476441 -1808.228052 -1818.897587 -1667.645956 18790 gdb_18791 CC1C2CC3OC1C23 3.41089 2.330580 2.076810 1.6964 70.12 -0.2345 0.0796 0.3142 763.4246 0.155445 -347.757902 -347.751479 -347.750535 -347.788097 26.167 -1733.925966 -1745.893818 -1755.970357 -1612.745821 18791 gdb_18792 CC1C2OC3CN1C23 3.48287 2.436530 2.161090 0.4991 66.69 -0.2103 0.0692 0.2794 729.5967 0.143782 -363.788425 -363.782182 -363.781237 -363.818438 25.280 -1604.475252 -1615.666875 -1625.149791 -1489.558274 18792 gdb_18793 CN1C2CN3CC1C23 3.58773 2.358490 2.075690 1.1558 70.79 -0.1925 0.0730 0.2655 753.3009 0.155902 -343.900969 -343.894558 -343.893614 -343.931105 25.968 -1662.826686 -1674.801441 -1684.877980 -1541.249328 18793 gdb_18794 OC1C2CC3CC1C23 3.33081 2.311030 2.033890 1.6485 69.64 -0.2530 0.0669 0.3199 762.2891 0.156056 -347.761156 -347.754732 -347.753788 -347.791300 26.488 -1735.967880 -1747.935105 -1758.011644 -1614.755732 18794 gdb_18795 OC1C2CC3CC1N23 3.39601 2.401870 2.112190 1.7886 66.11 -0.2222 0.0570 0.2791 732.8590 0.144658 -363.801548 -363.795243 -363.794299 -363.831629 25.519 -1612.710053 -1623.862770 -1633.346314 -1497.835745 18795 gdb_18796 OC1C2CC3OC1C23 3.43129 2.466370 2.197530 2.2292 62.51 -0.2431 0.0639 0.3070 703.5091 0.132552 -383.686797 -383.680907 -383.679963 -383.716507 24.359 -1552.973706 -1563.498287 -1572.388834 -1444.604157 18796 gdb_18797 OC1C2CN3CC1C23 3.46511 2.377490 2.110680 2.3960 66.38 -0.2027 0.0678 0.2705 730.4483 0.144583 -363.791858 -363.785627 -363.784683 -363.821845 25.426 -1606.629490 -1617.828644 -1627.312187 -1491.696197 18797 gdb_18798 C1C2C=CC3CC2C13 3.14501 2.952900 2.301780 0.2501 75.01 -0.2276 0.0215 0.2491 708.3212 0.157699 -310.638923 -310.633405 -310.632461 -310.667971 24.498 -1795.941426 -1808.477800 -1818.554340 -1674.297551 18798 gdb_18799 C1C2C=CC3CN2C13 3.20597 3.063620 2.373820 1.3574 71.28 -0.2138 0.0089 0.2227 681.0900 0.145966 -326.672971 -326.667559 -326.666614 -326.701950 23.722 -1668.702681 -1680.416391 -1689.899307 -1553.392882 18799 gdb_18800 C1C2C=CC3OC2C13 3.24369 3.049400 2.360280 1.6121 67.33 -0.2334 0.0035 0.2369 668.1943 0.133576 -346.560562 -346.555256 -346.554312 -346.589503 23.092 -1610.435960 -1621.327634 -1630.218181 -1501.839880 18800 gdb_18801 N1C2C=CC3NC2C13 3.24959 3.074280 2.372680 1.5593 68.15 -0.2273 0.0002 0.2275 662.2153 0.135332 -342.727510 -342.722277 -342.721332 -342.756387 22.899 -1554.322223 -1565.259077 -1574.148997 -1445.325792 18801 gdb_18802 N1C2C=CC3OC2C13 3.29880 3.111860 2.397430 1.4918 64.02 -0.2306 -0.0065 0.2241 645.2604 0.122350 -362.604463 -362.599306 -362.598362 -362.633313 22.278 -1489.380061 -1499.476054 -1507.773605 -1387.104252 18802 gdb_18803 O1C2C=CC3OC2C13 3.34720 3.149910 2.420390 0.1865 59.98 -0.2423 -0.0131 0.2293 628.5635 0.109361 -382.481118 -382.476037 -382.475092 -382.509940 21.657 -1424.250902 -1433.506032 -1441.209960 -1328.695087 18803 gdb_18804 C1C2C3CN2CCN13 3.12783 2.963720 2.413770 0.0571 69.86 -0.1910 0.0928 0.2838 693.5703 0.158328 -343.910642 -343.905108 -343.904164 -343.939763 24.127 -1668.896581 -1681.421661 -1691.498200 -1546.682301 18804 gdb_18805 C1C2CCC3CC2C13 2.89332 2.806260 2.250570 0.0341 76.70 -0.2594 0.0879 0.3473 754.8353 0.181809 -311.854645 -311.848811 -311.847867 -311.884003 25.812 -1930.966302 -1945.081490 -1956.344021 -1796.145994 18805 gdb_18806 C1C2CCC3OC2C13 3.00077 2.893650 2.323590 1.5736 69.08 -0.2308 0.0840 0.3148 711.5188 0.157883 -347.780267 -347.774659 -347.773715 -347.809521 24.299 -1747.960205 -1760.439476 -1770.516016 -1626.189574 18806 gdb_18807 C1C2COC3CC2C13 3.02231 2.926200 2.341350 1.3903 69.84 -0.2362 0.0867 0.3229 707.0989 0.157659 -347.773342 -347.767753 -347.766809 -347.802545 24.329 -1743.614705 -1756.105899 -1766.182439 -1621.812071 18807 gdb_18808 C1C2COC3CN2C13 3.09396 3.012480 2.409770 0.3077 66.16 -0.2160 0.0862 0.3023 680.5649 0.146015 -363.806829 -363.801369 -363.800425 -363.835946 23.483 -1616.023928 -1627.706890 -1637.190434 -1500.544701 18808 gdb_18809 C1C2OCC3OC2C13 3.12456 3.023680 2.387740 2.2208 62.40 -0.2271 0.0699 0.2970 667.8612 0.133496 -383.693531 -383.688145 -383.687201 -383.722652 22.862 -1557.199352 -1568.040197 -1576.930745 -1448.460199 18809 gdb_18810 C1CC2OC3C1OC23 3.08815 3.002100 2.400720 0.1832 61.79 -0.2400 0.0637 0.3037 669.0421 0.133652 -383.703923 -383.698520 -383.697575 -383.733087 22.869 -1563.720425 -1574.550603 -1583.440523 -1455.008256 18810 gdb_18811 N=C1OC2C3CC1C23 4.35790 2.269110 1.886860 3.0649 64.89 -0.2458 0.0247 0.2705 724.4436 0.121872 -362.643645 -362.638025 -362.637081 -362.673179 23.106 -1513.967119 -1523.772575 -1532.070126 -1412.120526 18811 gdb_18812 N=C1OC2C3NC1C23 4.45819 2.307770 1.922070 3.7426 61.36 -0.2297 0.0148 0.2445 701.4730 0.110190 -378.669558 -378.664061 -378.663117 -378.698973 22.542 -1381.623588 -1390.617047 -1398.321603 -1286.079696 18812 gdb_18813 N=C1OC2C3OC1C23 4.53382 2.346840 1.952760 3.5215 57.92 -0.2413 0.0007 0.2420 681.0401 0.097438 -398.551492 -398.546122 -398.545178 -398.580846 21.678 -1319.807049 -1327.991649 -1335.103209 -1230.962442 18813 gdb_18814 O=C1CC2C3C1CN23 4.27464 2.188030 1.827210 1.3615 63.15 -0.2380 -0.0195 0.2185 733.6893 0.121066 -362.638506 -362.632689 -362.631745 -362.668338 23.421 -1510.742350 -1520.424187 -1528.721738 -1409.082755 18814 gdb_18815 O=C1CC2C3CC1C23 4.09099 2.185400 1.804850 3.0525 66.94 -0.2335 -0.0091 0.2244 756.5293 0.132868 -346.603318 -346.597392 -346.596448 -346.633206 24.248 -1637.265735 -1647.768353 -1656.658901 -1529.263906 18815 gdb_18816 O=C1CC2C3CC1N23 4.17167 2.238370 1.826120 2.7463 63.37 -0.2424 -0.0239 0.2185 734.5042 0.121156 -362.645228 -362.639381 -362.638436 -362.675103 23.410 -1514.960466 -1524.623477 -1532.920401 -1413.327853 18816 gdb_18817 O=C1CC2C3CN1C23 4.18940 2.332740 1.883150 3.9537 63.35 -0.2425 -0.0101 0.2324 718.8772 0.121068 -362.639316 -362.633543 -362.632599 -362.669102 23.314 -1511.250632 -1520.960079 -1529.257631 -1409.562172 18817 gdb_18818 O=C1CC2C3OC1C23 4.26794 2.254690 1.875470 3.5596 59.75 -0.2385 -0.0256 0.2129 711.4046 0.108514 -382.514708 -382.509001 -382.508057 -382.544490 22.827 -1445.328930 -1454.191239 -1461.895795 -1350.375523 18818 gdb_18819 O=C1CN2C3CC1C23 4.21764 2.230790 1.854470 2.4581 63.47 -0.2347 -0.0177 0.2169 728.7939 0.121007 -362.639333 -362.633556 -362.632612 -362.669087 23.358 -1511.261300 -1520.968237 -1529.265788 -1409.552759 18819 gdb_18820 O=C1NC2C3CC1C23 4.29422 2.251870 1.857590 3.8513 63.57 -0.2304 0.0276 0.2580 725.6020 0.121960 -362.667120 -362.661353 -362.660409 -362.696725 23.680 -1528.697893 -1538.411105 -1546.708656 -1426.895853 18820 gdb_18821 O=C1NC2C3CN1C23 4.41352 2.391700 1.940420 4.8033 59.80 -0.2308 0.0234 0.2542 688.9990 0.109928 -378.698643 -378.692970 -378.692026 -378.728192 22.892 -1399.874688 -1408.757705 -1416.462261 -1304.414881 18821 gdb_18822 O=C1NC2C3OC1C23 4.47061 2.328590 1.924030 4.3604 56.60 -0.2300 0.0041 0.2341 682.1206 0.097679 -398.576024 -398.570558 -398.569613 -398.605398 22.132 -1335.201100 -1343.325459 -1350.436391 -1246.369043 18822 gdb_18823 O=C1OC2C3CC1C23 4.37724 2.286640 1.901340 4.3867 59.57 -0.2628 0.0080 0.2708 704.5152 0.109737 -382.545167 -382.539703 -382.538759 -382.574615 22.136 -1464.442226 -1473.457020 -1481.161576 -1369.279231 18823 gdb_18824 O=C1OC2C3CN1C23 4.50187 2.423620 1.984110 4.8286 55.87 -0.2600 0.0054 0.2654 669.1361 0.097732 -398.575776 -398.570441 -398.569497 -398.605138 21.273 -1335.045478 -1343.252040 -1350.363600 -1246.205891 18824 gdb_18825 O=C1OC2C3NC1C23 4.47884 2.326360 1.937500 5.1997 56.01 -0.2388 -0.0009 0.2379 681.6807 0.098015 -398.570261 -398.564911 -398.563967 -398.599601 21.594 -1331.584766 -1339.781916 -1346.893475 -1242.731374 18825 gdb_18826 O=C1OC2C3OC1C23 4.55883 2.363200 1.967300 4.6578 52.62 -0.2551 -0.0159 0.2393 661.8263 0.085269 -418.451233 -418.446010 -418.445066 -418.480516 20.718 -1269.164563 -1276.552854 -1283.071417 -1187.012967 18826 gdb_18827 CC1=C2CC3C(C1)C23 3.72075 2.350540 1.756620 0.8020 79.28 -0.1974 -0.0236 0.1738 801.7687 0.154339 -310.574624 -310.567930 -310.566986 -310.605019 27.190 -1755.593224 -1767.391649 -1777.468188 -1634.794604 18827 gdb_18828 CC1=C2CN3C(C1)C23 3.86857 2.354360 1.792890 1.4796 75.68 -0.2002 -0.0321 0.1681 776.5038 0.142533 -326.608448 -326.601802 -326.600858 -326.638840 26.540 -1628.213918 -1639.153282 -1648.636825 -1513.790789 18828 gdb_18829 CC1=CC2C3CC1C23 4.19949 2.070940 1.723670 0.3296 76.16 -0.2088 0.0262 0.2350 821.0745 0.155758 -310.646870 -310.640396 -310.639452 -310.677052 26.666 -1800.928240 -1812.864716 -1822.941255 -1679.995960 18829 gdb_18830 CC1=CC2C3OC1C23 4.35986 2.136990 1.778890 1.3618 69.02 -0.2183 0.0084 0.2267 776.8150 0.131340 -346.561421 -346.555136 -346.554192 -346.591509 25.391 -1610.974990 -1621.252333 -1630.142880 -1503.098663 18830 gdb_18831 NC1=NC2C3OC1C23 4.50804 2.274000 1.886070 1.8368 61.39 -0.2140 0.0122 0.2261 709.2430 0.109539 -378.675315 -378.669508 -378.668564 -378.704838 23.861 -1385.236158 -1394.035089 -1401.739644 -1289.760036 18831 gdb_18832 CC1CC2C3CC1C23 3.80192 2.060600 1.739900 0.2571 76.83 -0.2482 0.0875 0.3357 846.5298 0.179841 -311.856455 -311.849750 -311.848806 -311.886836 27.917 -1932.102094 -1945.670721 -1956.933252 -1797.923727 18832 gdb_18833 CC1CC2C3OC1C23 3.93875 2.166590 1.826380 1.6629 69.53 -0.2238 0.0812 0.3050 793.4396 0.155736 -347.774528 -347.768089 -347.767145 -347.804745 26.385 -1744.358931 -1756.316742 -1766.393282 -1623.192591 18833 gdb_18834 CC1OC2C3CC1C23 3.98140 2.165390 1.841690 1.4690 69.96 -0.2240 0.0894 0.3135 790.7244 0.155734 -347.777651 -347.771231 -347.770287 -347.807802 26.391 -1746.318641 -1758.288376 -1768.364915 -1625.110886 18834 gdb_18835 CC1OC2C3OC1C23 4.07564 2.299690 1.932900 1.9416 62.81 -0.2173 0.0700 0.2873 738.3873 0.131370 -383.690926 -383.684764 -383.683819 -383.720906 24.906 -1555.564691 -1565.918589 -1574.808509 -1447.364569 18835 gdb_18836 OC1CC2C3C1CN23 4.03181 2.103140 1.874570 2.1226 66.11 -0.2261 0.0734 0.2996 764.3968 0.144765 -363.818922 -363.812652 -363.811707 -363.848984 25.647 -1623.612394 -1634.787074 -1644.269990 -1508.726164 18836 gdb_18837 OC1CC2C3CC1C23 3.84875 2.137790 1.789080 1.3733 69.67 -0.2478 0.0757 0.3236 791.6082 0.156398 -347.780774 -347.774314 -347.773369 -347.811010 26.671 -1748.278352 -1760.222986 -1770.298898 -1627.123934 18837 gdb_18838 OC1CC2C3CC1N23 3.92792 2.186720 1.813020 1.9689 65.84 -0.2317 0.0648 0.2964 768.2656 0.144844 -363.825201 -363.818811 -363.817867 -363.855463 25.799 -1627.552523 -1638.651902 -1648.135446 -1512.791795 18838 gdb_18839 OC1CC2C3OC1C23 3.94849 2.269140 1.890260 2.4421 62.08 -0.2362 0.0662 0.3025 736.8814 0.132663 -383.700174 -383.694171 -383.693226 -383.730110 24.724 -1561.367894 -1571.821566 -1580.711486 -1453.140162 18839 gdb_18840 OC1CN2C3CC1C23 3.96189 2.180710 1.841030 0.9799 66.11 -0.2295 0.0679 0.2974 762.8925 0.144614 -363.817755 -363.811430 -363.810486 -363.847894 25.765 -1622.880091 -1634.020258 -1643.503802 -1508.042179 18840 gdb_18841 N=C1C2C3N=CN1C23 4.26966 2.530070 2.091230 1.9897 62.15 -0.2486 -0.0335 0.2152 658.2855 0.097919 -357.591031 -357.585643 -357.584699 -357.620301 21.776 -1320.418871 -1328.592175 -1335.703735 -1231.417387 18841 gdb_18842 O=C1C2C3C1N=CN23 4.22711 2.491830 2.056820 2.7874 57.09 -0.2391 -0.0411 0.1980 650.3467 0.085420 -377.482064 -377.476754 -377.475810 -377.511355 20.984 -1264.312036 -1271.645733 -1278.164297 -1182.061294 18842 gdb_18843 O=C1C2C3C=CC1C23 4.02810 2.378010 1.962500 3.2581 64.91 -0.2192 -0.0143 0.2049 700.6370 0.108901 -345.392266 -345.386685 -345.385741 -345.421724 22.929 -1505.171325 -1514.113329 -1521.817884 -1410.270629 18843 gdb_18844 O=C1C2C3C=CC1N23 4.16967 2.402280 1.978330 2.7532 61.40 -0.2261 -0.0356 0.1905 681.6177 0.097221 -361.432270 -361.426796 -361.425852 -361.461663 22.019 -1381.670024 -1389.789990 -1396.901550 -1293.105914 18844 gdb_18845 O=C1C2C3C=CN1C23 4.08611 2.561630 2.080190 3.8861 60.91 -0.2243 -0.0238 0.2005 661.0239 0.097044 -361.431674 -361.426221 -361.425277 -361.461015 22.082 -1381.296029 -1389.429173 -1396.540732 -1292.699288 18845 gdb_18846 O=C1C2C3N=CN1C23 4.30057 2.543560 2.102540 3.0767 57.02 -0.2531 -0.0449 0.2081 640.5525 0.085636 -377.491070 -377.485775 -377.484831 -377.520343 20.932 -1269.963382 -1277.306492 -1283.825056 -1187.701345 18846 gdb_18847 O=C1C2C=CC3C2N13 4.02865 2.494770 2.072460 4.0198 61.06 -0.2407 -0.0313 0.2094 667.7867 0.097102 -361.435580 -361.430097 -361.429152 -361.464963 22.137 -1383.747079 -1391.861398 -1398.972330 -1295.176693 18847 gdb_18848 N=C1C2OCC3C2N13 3.72256 2.481150 2.072010 2.9960 61.47 -0.2402 0.0022 0.2424 688.7770 0.109499 -378.666844 -378.661129 -378.660185 -378.696558 22.671 -1379.920529 -1388.777191 -1396.481746 -1284.564261 18848 gdb_18849 O=C1C2C3C1CCN23 3.71713 2.341270 1.953200 2.5953 64.05 -0.2305 -0.0107 0.2198 723.7746 0.121130 -362.644207 -362.638328 -362.637384 -362.674124 23.388 -1514.319779 -1523.962710 -1532.260261 -1412.713522 18849 gdb_18850 O=C1C2C3CCC1C23 3.62406 2.277770 1.900360 3.5129 67.48 -0.2318 0.0033 0.2351 752.3158 0.132976 -346.610191 -346.604165 -346.603221 -346.640225 24.306 -1641.578604 -1652.018471 -1660.909019 -1533.668392 18850 gdb_18851 O=C1C2C3CCC1N23 3.74486 2.302800 1.918820 2.9351 64.04 -0.2424 -0.0168 0.2256 731.8546 0.121319 -362.652205 -362.646305 -362.645361 -362.682140 23.398 -1519.338596 -1528.968349 -1537.265901 -1417.743634 18851 gdb_18852 O=C1C2C3CCN1C23 3.61384 2.503110 2.055250 4.0082 63.71 -0.2418 0.0019 0.2437 703.9721 0.121671 -362.654949 -362.649173 -362.648229 -362.684709 23.147 -1521.060481 -1530.768045 -1539.065596 -1419.355705 18852 gdb_18853 O=C1C2C3COC1C23 3.81481 2.341840 1.940010 3.9343 60.54 -0.2287 -0.0087 0.2200 709.3260 0.108866 -382.524400 -382.518619 -382.517675 -382.554256 22.775 -1451.410747 -1460.226621 -1467.931176 -1356.503776 18853 gdb_18854 O=C1C2C3OCC1C23 3.87599 2.312790 1.943980 3.3125 60.57 -0.2429 -0.0044 0.2385 708.1986 0.108716 -382.525499 -382.519752 -382.518808 -382.555307 22.799 -1452.100379 -1460.937588 -1468.642144 -1357.163288 18854 gdb_18855 O=C1C2CCC3C2N13 3.59466 2.409190 2.034530 4.3275 63.34 -0.2382 -0.0017 0.2366 713.9946 0.121324 -362.655598 -362.649715 -362.648770 -362.685482 23.439 -1521.467734 -1531.108155 -1539.405079 -1419.840769 18855 gdb_18856 O=C1C2OCC3C2N13 3.79462 2.465280 2.062230 3.8199 56.51 -0.2432 -0.0167 0.2266 674.0970 0.097039 -398.566660 -398.560994 -398.560049 -398.596416 21.971 -1329.325106 -1337.323963 -1344.434895 -1240.732758 18856 gdb_18857 CC1C2C3C=CC1C23 3.30156 2.453580 2.063500 0.4161 74.71 -0.2170 0.0180 0.2350 762.1955 0.155944 -310.641694 -310.635364 -310.634420 -310.671632 26.527 -1797.680253 -1809.707091 -1819.783630 -1676.594861 18857 gdb_18858 CC1C2C3C=CC1N23 3.42215 2.464140 2.068260 1.7543 70.61 -0.2115 0.0021 0.2136 744.0809 0.144480 -326.685872 -326.679634 -326.678690 -326.715802 25.572 -1676.798174 -1687.993562 -1697.477106 -1562.085137 18858 gdb_18859 CN1C2C3C=CC1C23 3.40217 2.594730 2.175850 0.5397 72.27 -0.2035 0.0099 0.2134 722.1042 0.143879 -326.675628 -326.669405 -326.668461 -326.705449 25.835 -1670.369972 -1681.574773 -1691.058316 -1555.588536 18859 gdb_18860 NC1C2C3C1N=CN23 4.47137 2.226910 1.869710 1.8000 63.41 -0.2272 -0.0097 0.2175 724.4876 0.121893 -358.783904 -358.777983 -358.777039 -358.813554 24.076 -1441.105794 -1450.721742 -1459.019293 -1338.971802 18860 gdb_18861 OC1C2C3C1N=CN23 4.52823 2.255010 1.884960 1.1795 59.59 -0.2416 -0.0124 0.2292 702.1567 0.109110 -378.662638 -378.656840 -378.655896 -378.692218 23.292 -1377.281226 -1386.085805 -1393.790360 -1281.840872 18861 gdb_18862 OC1C2C3C=CC1C23 3.35139 2.556510 2.135130 1.5724 67.18 -0.2268 0.0068 0.2336 709.4734 0.132843 -346.573390 -346.567479 -346.566535 -346.602966 24.961 -1618.485646 -1628.997676 -1637.888224 -1510.288034 18862 gdb_18863 OC1C2C3C=CC1N23 3.49146 2.534620 2.127670 1.6780 63.85 -0.2141 0.0025 0.2166 696.6242 0.120876 -362.611268 -362.605257 -362.604313 -362.641040 24.354 -1493.650260 -1503.210360 -1511.507911 -1391.953014 18863 gdb_18864 CC1C2C3CC=C1C23 3.71965 2.239020 1.843130 0.9018 77.91 -0.2060 -0.0260 0.1800 797.0885 0.154606 -310.570984 -310.564445 -310.563501 -310.601128 27.049 -1753.309092 -1765.204780 -1775.281319 -1632.352967 18864 gdb_18865 CC1N2C3CC=C1C23 3.70418 2.339030 1.933830 0.7592 74.47 -0.2073 -0.0327 0.1746 762.6377 0.142723 -326.607339 -326.600808 -326.599864 -326.637523 26.469 -1627.518010 -1638.529538 -1648.013082 -1512.964360 18865 gdb_18866 OC1C2C3CC=C1C23 3.81110 2.300760 1.895760 1.0661 71.21 -0.2072 -0.0272 0.1801 745.8836 0.130938 -346.499267 -346.492786 -346.491841 -346.529581 25.942 -1571.972796 -1582.127147 -1591.017067 -1464.238286 18866 gdb_18867 OC1C2C3CN=C1N23 4.06645 2.427790 1.936800 2.1845 61.89 -0.2537 -0.0527 0.2011 697.3605 0.108810 -378.617991 -378.612291 -378.611347 -378.647519 23.087 -1349.264832 -1358.130906 -1365.835462 -1253.791847 18867 gdb_18868 OC1C2C3N2CC=C13 3.92131 2.350360 1.960330 1.8734 67.15 -0.2103 -0.0421 0.1681 716.0185 0.118976 -362.529398 -362.522984 -362.522040 -362.559718 25.262 -1442.276098 -1451.583312 -1459.880863 -1340.922727 18868 gdb_18869 CC1C2C3CCC1C23 3.03838 2.342840 1.990770 0.1992 76.84 -0.2477 0.0881 0.3358 813.9754 0.180008 -311.855906 -311.849169 -311.848225 -311.886289 27.925 -1931.757591 -1945.306138 -1956.568669 -1797.580479 18869 gdb_18870 CC1C2C3COC1C23 3.19389 2.444080 2.041970 1.5865 69.87 -0.2341 0.0904 0.3245 766.7602 0.155856 -347.777293 -347.770701 -347.769757 -347.807781 26.400 -1746.093993 -1757.955796 -1768.032335 -1625.097708 18870 gdb_18871 CC1C2C3OCC1C23 3.17969 2.460180 2.095510 1.5581 69.66 -0.2237 0.0915 0.3152 758.8510 0.156009 -347.774720 -347.768329 -347.767385 -347.804817 26.256 -1744.479413 -1756.467344 -1766.543884 -1623.237771 18871 gdb_18872 CC1C2OCC3C2N13 3.20386 2.533050 2.127400 0.5146 66.28 -0.2283 0.0876 0.3159 736.9149 0.144089 -363.813565 -363.807109 -363.806165 -363.843919 25.596 -1620.250828 -1631.308792 -1640.792335 -1505.547831 18872 gdb_18873 CN1C2C3OCC1C23 3.28717 2.583080 2.190480 0.8497 66.60 -0.1945 0.0922 0.2867 721.9413 0.144016 -363.804419 -363.798159 -363.797215 -363.834391 25.413 -1614.511631 -1625.692586 -1635.176130 -1499.568925 18873 gdb_18874 OC1C2C3C1CCN23 4.04615 2.091020 1.763210 2.4460 66.48 -0.2343 0.0723 0.3066 784.6922 0.144514 -363.818305 -363.811939 -363.810995 -363.848448 25.806 -1623.225221 -1634.339660 -1643.823204 -1508.389819 18874 gdb_18875 OC1C2C3CCC1C23 3.08408 2.426680 2.052420 1.7347 69.31 -0.2494 0.0677 0.3171 762.2454 0.156748 -347.786110 -347.779664 -347.778720 -347.816275 26.600 -1751.626740 -1763.580159 -1773.656699 -1630.427769 18875 gdb_18876 OC1C2C3CCC1N23 3.15916 2.491200 2.104850 1.7284 66.06 -0.2357 0.0612 0.2969 737.1970 0.145055 -363.830219 -363.823836 -363.822892 -363.860403 25.726 -1630.701363 -1641.805135 -1651.288678 -1515.891689 18876 gdb_18877 OC1C2C3COC1C23 3.23855 2.601850 2.135690 2.2431 62.25 -0.2495 0.0851 0.3346 708.0080 0.133050 -383.707911 -383.701923 -383.700979 -383.737717 24.568 -1566.222931 -1576.686016 -1585.576564 -1457.913623 18877 gdb_18878 OC1C2C3OCC1C23 3.27719 2.500790 2.121490 2.8230 62.96 -0.2220 0.0704 0.2924 716.3526 0.132438 -383.701309 -383.695118 -383.694174 -383.731309 25.023 -1562.080117 -1572.415817 -1581.306365 -1453.892545 18878 gdb_18879 C1C2CC3CC1C2C3 3.19349 2.586950 2.377860 0.1570 76.49 -0.2695 0.0855 0.3551 741.2699 0.182612 -311.887112 -311.881523 -311.880579 -311.916266 25.091 -1951.339637 -1965.608564 -1976.871096 -1816.391316 18879 gdb_18880 C1C2CC3CC1C2O3 3.29970 2.694830 2.426610 1.3120 68.88 -0.2477 0.0856 0.3332 699.7888 0.158763 -347.814386 -347.809023 -347.808079 -347.843433 23.603 -1769.370185 -1782.003196 -1792.079735 -1647.469659 18880 gdb_18881 C1C2CC3CC2C1O3 3.32021 2.685570 2.482300 1.5328 69.52 -0.2363 0.0878 0.3241 696.1598 0.158340 -347.809538 -347.804157 -347.803212 -347.838563 23.782 -1766.328021 -1778.949737 -1789.025649 -1644.413690 18881 gdb_18882 C1C2CC3OC1C2O3 3.45006 2.795170 2.539830 1.7581 61.77 -0.2536 0.0870 0.3406 654.7954 0.134558 -383.740208 -383.735090 -383.734146 -383.769101 22.137 -1586.489589 -1597.498607 -1606.389155 -1477.607365 18882 gdb_18883 C1C2OC3CC1CC23 3.29392 2.666460 2.465840 1.7831 69.04 -0.2318 0.0880 0.3198 697.4757 0.158557 -347.812412 -347.807066 -347.806122 -347.841427 23.618 -1768.131482 -1780.775161 -1790.851700 -1646.210876 18883 gdb_18884 C1C2OC3CC1OC23 3.40332 2.780590 2.518410 0.5932 61.69 -0.2429 0.0803 0.3232 656.4545 0.134586 -383.738317 -383.733198 -383.732254 -383.767221 22.136 -1585.302970 -1596.311360 -1605.201907 -1476.427648 18884 gdb_18885 C1C2OC3CC2C1O3 3.46473 2.797520 2.597070 2.0839 62.18 -0.2482 0.0914 0.3396 650.9048 0.134415 -383.737307 -383.732191 -383.731247 -383.766168 22.230 -1584.669185 -1595.679458 -1604.570006 -1475.766881 18885 gdb_18886 C1C2OC3CC2N1C3 3.40459 2.787570 2.558390 0.7878 66.10 -0.2082 0.0972 0.3054 667.7615 0.146644 -363.837832 -363.832595 -363.831651 -363.866757 22.899 -1635.478589 -1647.301486 -1656.785030 -1519.878881 18886 gdb_18887 C1C2OC3CN1CC23 3.46218 2.717460 2.532920 1.5164 65.30 -0.2095 0.0798 0.2892 668.6385 0.147085 -363.840745 -363.835575 -363.834631 -363.869641 22.639 -1637.306523 -1649.171463 -1658.655007 -1521.688617 18887 gdb_18888 CC12CC3C4C1C2N34 4.41471 2.322530 1.967170 1.9108 69.61 -0.2196 0.0762 0.2958 738.9624 0.144149 -326.673242 -326.667185 -326.666241 -326.702895 25.234 -1668.872736 -1680.181703 -1689.665246 -1553.985878 18888 gdb_18889 CC12CC3C4C3C1C24 4.29677 2.285470 1.941930 0.0576 73.44 -0.2155 0.0899 0.3054 761.4002 0.155747 -310.630625 -310.624467 -310.623523 -310.660302 26.203 -1790.734356 -1802.869125 -1812.945665 -1669.485184 18889 gdb_18890 CC12CC3C4C3N1C24 4.40431 2.353160 1.987130 1.6807 69.69 -0.2196 0.0767 0.2964 735.7194 0.144053 -326.675600 -326.669532 -326.668588 -326.705261 25.325 -1670.352402 -1681.654467 -1691.138010 -1555.470564 18890 gdb_18891 CC12CN3C4C3C1C24 4.43984 2.306570 1.980990 1.7055 69.53 -0.2226 0.0745 0.2972 737.7330 0.144114 -326.671383 -326.665328 -326.664384 -326.701036 25.271 -1667.706196 -1679.016419 -1688.499962 -1552.819339 18891 gdb_18892 CC12OC3C4C3C1C24 4.47050 2.397850 2.045660 1.1402 65.77 -0.2297 0.0874 0.3172 711.5714 0.131611 -346.550837 -346.544938 -346.543993 -346.580387 24.667 -1604.333435 -1614.852996 -1623.742916 -1496.119508 18892 gdb_18893 OC12CC3C4C1C2N34 4.48088 2.381030 2.009790 1.1744 62.07 -0.2242 0.0628 0.2870 690.2535 0.120513 -362.591980 -362.586268 -362.585324 -362.621289 24.048 -1481.546866 -1491.294591 -1499.592143 -1379.559084 18893 gdb_18894 OC12CC3C4C3C1C24 4.36059 2.341660 1.983240 1.3554 65.86 -0.2164 0.0724 0.2888 712.5223 0.132118 -346.550598 -346.544775 -346.543831 -346.579945 25.034 -1604.183460 -1614.750712 -1623.641259 -1495.842149 18894 gdb_18895 OC12CN3C4C3C1C24 4.50197 2.364830 2.023420 1.5540 62.08 -0.2295 0.0617 0.2911 689.0903 0.120456 -362.589784 -362.584068 -362.583124 -362.619092 24.108 -1480.168857 -1489.914071 -1498.211623 -1378.180446 18895 gdb_18896 CC12C3C1C1C3C21C 3.03976 2.570860 1.781550 0.3412 75.14 -0.2107 0.0891 0.2999 815.5081 0.152602 -310.568948 -310.561638 -310.560694 -310.599868 28.957 -1752.031483 -1763.443362 -1773.519902 -1631.562306 18896 gdb_18897 CC12C3C1C1C3C21O 3.12943 2.585530 1.811210 1.3518 67.73 -0.2133 0.0719 0.2852 770.6723 0.129140 -346.490227 -346.483309 -346.482364 -346.520762 27.670 -1566.300115 -1576.180244 -1585.070164 -1458.704284 18897 gdb_18898 CC12C3C1N1C3C21C 3.13646 2.594450 1.803340 2.0154 71.04 -0.2046 0.0740 0.2786 793.6355 0.141135 -326.614951 -326.607787 -326.606842 -326.645781 27.971 -1632.294609 -1642.908923 -1652.391839 -1518.146329 18898 gdb_18899 CC12C3C4C(N13)C24O 3.22757 2.614320 1.833760 2.6739 63.72 -0.2050 0.0620 0.2670 748.6464 0.117635 -362.535145 -362.528368 -362.527424 -362.565602 26.679 -1445.882392 -1454.961820 -1463.259372 -1344.614990 18899 gdb_18900 OC12C3C1C1C3C21O 3.23820 2.581090 1.835730 0.1047 60.25 -0.2157 0.0632 0.2789 726.9541 0.105752 -382.411172 -382.404694 -382.403750 -382.441250 26.301 -1380.359158 -1388.737658 -1396.442213 -1285.591493 18900 gdb_18901 CC12C3C4C1CC2N34 3.49119 2.662860 2.192170 1.9649 70.30 -0.2204 0.0845 0.3049 716.1381 0.143697 -326.644007 -326.637952 -326.637007 -326.673680 25.149 -1650.527510 -1661.837732 -1671.320648 -1535.653202 18901 gdb_18902 CC12C3C4C3C1CC24 3.37185 2.649780 2.171830 0.2207 74.22 -0.2320 0.0982 0.3302 736.2595 0.155353 -310.601921 -310.595764 -310.594819 -310.631633 26.042 -1772.722338 -1784.857734 -1794.933646 -1651.495129 18902 gdb_18903 CC12C3C4C3C1OC24 3.50544 2.700660 2.190040 1.8034 66.37 -0.2417 0.0842 0.3259 700.4308 0.131374 -346.524019 -346.518101 -346.517156 -346.553625 24.530 -1587.504899 -1598.012537 -1606.902457 -1479.326112 18903 gdb_18904 CC12C3C4C3N1CC24 3.51735 2.716370 2.255780 1.5017 70.28 -0.2148 0.0874 0.3022 705.8737 0.143650 -326.637319 -326.631285 -326.630341 -326.666941 25.227 -1646.330730 -1657.654130 -1667.137673 -1531.424419 18904 gdb_18905 CC12C3CC1C1C3N21 3.38287 2.739040 2.226850 1.7552 69.99 -0.2250 0.0865 0.3116 712.2435 0.143866 -326.650233 -326.644180 -326.643235 -326.679917 25.089 -1654.434381 -1665.745858 -1675.228774 -1539.566976 18905 gdb_18906 CC12C3OC1C1C3N21 3.51071 2.789910 2.240650 0.4590 62.38 -0.2440 0.0638 0.3078 677.3155 0.119770 -362.569546 -362.563734 -362.562790 -362.599119 23.592 -1467.469330 -1477.154303 -1485.451855 -1365.647209 18906 gdb_18907 OC12C3C4C1CC2N34 3.51015 2.753490 2.238970 2.2949 62.90 -0.2135 0.0597 0.2732 670.3617 0.119911 -362.566331 -362.560501 -362.559557 -362.595831 24.085 -1465.451888 -1475.125567 -1483.423118 -1363.583960 18907 gdb_18908 OC12C3C4C3C1CC24 3.39202 2.737930 2.216520 1.1190 66.65 -0.2195 0.0681 0.2876 690.5995 0.131625 -346.524952 -346.519041 -346.518097 -346.554455 24.972 -1588.090365 -1598.602395 -1607.492943 -1479.846945 18908 gdb_18909 OC12C3C4C3C1OC24 3.52427 2.792630 2.235140 0.4941 58.88 -0.2348 0.0656 0.3004 654.6406 0.107817 -382.447202 -382.441638 -382.440693 -382.476461 23.294 -1402.968307 -1411.920350 -1419.624278 -1307.686713 18909 gdb_18910 CC12C3C4CC1N2C34 4.06098 2.353120 2.066610 1.7467 70.03 -0.2185 0.0847 0.3033 737.2183 0.144058 -326.677823 -326.671707 -326.670763 -326.707573 25.337 -1671.747354 -1683.019299 -1692.502842 -1556.921365 18910 gdb_18911 CC12C3C4CN1C2C34 3.95585 2.366510 2.112060 1.4774 70.17 -0.2199 0.0819 0.3018 733.5712 0.144009 -326.675889 -326.669783 -326.668839 -326.705637 25.349 -1670.533752 -1681.811971 -1691.295515 -1555.706508 18911 gdb_18912 CC12C3CC4C(C13)N24 3.89613 2.378060 2.125570 1.6429 70.21 -0.2192 0.0833 0.3025 732.9300 0.144128 -326.677797 -326.671679 -326.670735 -326.707568 25.283 -1671.731039 -1683.001728 -1692.485272 -1556.918227 18912 gdb_18913 CC12C3CC4C(C14)C23 3.87376 2.293330 2.037410 0.1422 73.91 -0.2124 0.0968 0.3092 762.9599 0.155766 -310.632434 -310.626216 -310.625272 -310.662237 26.190 -1791.869520 -1803.966638 -1814.043178 -1670.699414 18913 gdb_18914 CC12C3CC4C1N4C23 4.00915 2.321360 2.049190 1.8908 70.04 -0.2183 0.0819 0.3002 742.7656 0.144168 -326.675056 -326.668942 -326.667998 -326.704836 25.232 -1670.011037 -1681.284236 -1690.767780 -1555.203873 18914 gdb_18915 CC12C3CN4C(C13)C24 4.03351 2.303890 2.079050 1.7095 70.05 -0.2193 0.0809 0.3002 739.0891 0.144101 -326.673080 -326.666971 -326.666027 -326.702850 25.255 -1668.771079 -1680.047416 -1689.530959 -1553.957640 18915 gdb_18916 CC12C3OC4C(C14)C23 4.04786 2.343980 2.102130 1.4050 65.92 -0.2258 0.0924 0.3182 719.5694 0.131719 -346.548709 -346.542761 -346.541817 -346.578378 24.606 -1602.998096 -1613.486909 -1622.377456 -1494.858842 18916 gdb_18917 OC12C3CC4C(C14)C23 3.94084 2.343480 2.074230 1.3333 66.29 -0.2187 0.0798 0.2985 714.9387 0.132111 -346.552470 -346.546590 -346.545645 -346.581928 25.036 -1605.358157 -1615.889641 -1624.779561 -1497.086499 18917 gdb_18918 OC12C3CC4C1N4C23 4.07675 2.375510 2.088900 2.8097 62.50 -0.2217 0.0723 0.2941 694.4046 0.120519 -362.594252 -362.588499 -362.587555 -362.623652 24.045 -1482.972567 -1492.694564 -1500.992115 -1381.041887 18918 gdb_18919 OC12C3CN4C(C13)C24 4.10568 2.355200 2.117640 1.4287 62.45 -0.2240 0.0714 0.2954 691.0680 0.120442 -362.591865 -362.586108 -362.585163 -362.621263 24.097 -1481.474703 -1491.194190 -1499.491114 -1379.542768 18919 gdb_18920 OC12C3OC4C(C14)C23 4.11848 2.397360 2.141570 0.6382 58.35 -0.2231 0.0722 0.2954 671.6780 0.108005 -382.467801 -382.462199 -382.461255 -382.497103 23.472 -1415.894365 -1424.822563 -1432.527118 -1320.639754 18920 gdb_18921 O=C1C2CC3C2CC13 3.44370 2.621150 2.023210 3.1384 67.61 -0.2301 -0.0032 0.2269 716.5583 0.133233 -346.586766 -346.581112 -346.580167 -346.616282 23.549 -1626.879206 -1637.552506 -1646.442426 -1518.643944 18921 gdb_18922 O=C1C2CC3C2OC13 3.54949 2.675750 2.059760 3.4142 59.84 -0.2296 -0.0202 0.2094 679.2649 0.109020 -382.500609 -382.495159 -382.494214 -382.530018 22.206 -1436.481680 -1445.505260 -1453.209188 -1341.294212 18922 gdb_18923 O=C1C2CN3C2CC13 3.59131 2.642520 2.064360 2.1479 63.86 -0.2226 -0.0157 0.2070 692.2397 0.121524 -362.618679 -362.613141 -362.612197 -362.648111 22.740 -1498.300729 -1508.157641 -1516.455192 -1396.390130 18923 gdb_18924 O=C1C2NC3C2NC13 3.57207 2.684910 2.067730 3.1577 60.26 -0.2172 -0.0202 0.1970 674.5906 0.110434 -378.656130 -378.650724 -378.649780 -378.685481 22.151 -1373.197397 -1382.247960 -1389.952515 -1277.613344 18924 gdb_18925 O=C1C2NC3C2OC13 3.61558 2.709520 2.081380 3.8331 56.26 -0.2266 -0.0279 0.1986 659.1620 0.097328 -398.530597 -398.525250 -398.524306 -398.559915 21.663 -1306.695249 -1314.894281 -1322.005841 -1217.828052 18925 gdb_18926 O=C1C2OC3C2OC13 3.66751 2.728510 2.097110 2.6990 52.56 -0.2336 -0.0401 0.1935 642.6294 0.084615 -418.411934 -418.406694 -418.405750 -418.441226 20.863 -1244.504087 -1251.881710 -1258.400274 -1162.358139 18926 gdb_18927 CC1C2CC3C2CC13 3.42194 2.359240 1.891060 0.0312 77.76 -0.2677 0.0979 0.3656 809.6070 0.180314 -311.839262 -311.832888 -311.831944 -311.869277 27.099 -1921.313331 -1935.089664 -1946.352195 -1786.905296 18927 gdb_18928 CC1C2CC3C2OC13 3.50651 2.409570 1.923470 1.6249 69.82 -0.2354 0.0793 0.3147 770.0550 0.156150 -347.760952 -347.754752 -347.753808 -347.790921 25.785 -1735.839869 -1747.947655 -1758.024194 -1614.517906 18928 gdb_18929 CC1C2NC3C2OC13 3.61298 2.442890 1.949780 1.2001 66.42 -0.2278 0.0692 0.2970 746.6072 0.144624 -363.798613 -363.792539 -363.791594 -363.828467 25.115 -1610.868314 -1622.165986 -1631.648902 -1495.851562 18929 gdb_18930 CC1C2OC3C2OC13 3.69160 2.469930 1.974160 0.3421 62.47 -0.2414 0.0630 0.3045 726.9020 0.131824 -383.683838 -383.677863 -383.676919 -383.713641 24.394 -1551.116907 -1561.588149 -1570.478697 -1442.805716 18930 gdb_18931 OC1C2CC3C2CC13 3.50939 2.438870 1.959000 1.2971 70.51 -0.2556 0.0783 0.3339 754.9497 0.156847 -347.766197 -347.760127 -347.759183 -347.795889 25.830 -1739.131153 -1751.320516 -1761.397055 -1617.635371 18931 gdb_18932 OC1C2CC3C2OC13 3.60869 2.489990 1.990060 0.7877 62.56 -0.2358 0.0635 0.2993 715.9691 0.132813 -383.686290 -383.680438 -383.679494 -383.715876 24.428 -1552.655559 -1563.203985 -1572.094533 -1444.208198 18932 gdb_18933 OC1C2CN3C2CC13 3.67285 2.451190 1.993910 1.9346 66.71 -0.2236 0.0738 0.2974 731.2718 0.145192 -363.800255 -363.794284 -363.793340 -363.829893 25.045 -1611.898684 -1623.260989 -1632.744533 -1496.746389 18933 gdb_18934 OC1C2NC3C2NC13 3.69664 2.501960 2.010370 2.2977 62.66 -0.2181 0.0629 0.2810 707.1950 0.134799 -379.849473 -379.843962 -379.843017 -379.878763 23.651 -1494.179250 -1504.941030 -1513.830950 -1385.185957 18934 gdb_18935 OC1C2NC3C2OC13 3.72929 2.530330 2.027030 2.8702 58.73 -0.2305 0.0537 0.2842 690.0717 0.121834 -399.727464 -399.722015 -399.721071 -399.756740 23.092 -1429.888443 -1439.800575 -1448.098127 -1327.623929 18935 gdb_18936 OC1C2OC3C2OC13 3.79883 2.554870 2.046370 1.4654 54.89 -0.2390 0.0430 0.2820 672.5965 0.108934 -419.609711 -419.604305 -419.603361 -419.638986 22.526 -1368.268314 -1377.318877 -1385.023432 -1272.740737 18936 gdb_18937 C1C2CC3CC2CC13 3.00014 3.000120 2.365720 0.0000 76.22 -0.2775 0.0974 0.3749 725.6712 0.183570 -311.870807 -311.865537 -311.864593 -311.899707 24.332 -1941.108103 -1955.577205 -1966.839737 -1806.000395 18937 gdb_18938 C1C2CC3OC2CC13 3.12309 3.101290 2.427360 1.4645 69.05 -0.2405 0.0972 0.3377 684.1743 0.159322 -347.799710 -347.794620 -347.793676 -347.828508 23.043 -1760.160862 -1772.965184 -1783.041723 -1638.104087 18938 gdb_18939 C1C2CC3OC2OC13 3.24684 3.212240 2.483180 2.1922 61.62 -0.2545 0.0935 0.3480 644.3930 0.135116 -383.729310 -383.724420 -383.723476 -383.758011 21.633 -1579.650996 -1590.803086 -1599.693633 -1470.648290 18939 gdb_18940 C1C2OC3CC2OC13 3.25424 3.208660 2.492050 0.0000 62.05 -0.2358 0.0993 0.3351 643.1073 0.134902 -383.726907 -383.721994 -383.721050 -383.755611 21.756 -1578.143092 -1589.280749 -1598.171297 -1469.142269 18940 gdb_18941 C#CC1C2C3CC2C13 6.50423 1.504370 1.439990 0.7361 75.26 -0.2523 0.0486 0.3009 890.9711 0.130744 -309.355596 -309.349165 -309.348221 -309.385952 25.923 -1618.493803 -1628.680157 -1637.570704 -1511.041672 18941 gdb_18942 C#CC1C2C3CC2N13 6.68650 1.551860 1.488150 1.8150 72.01 -0.2342 0.0292 0.2635 857.4276 0.118829 -325.386190 -325.379844 -325.378900 -325.416464 25.248 -1489.087642 -1498.438154 -1506.735705 -1387.961429 18942 gdb_18943 C#CC1C2C3CN2C13 6.78172 1.522960 1.459370 1.4291 71.43 -0.2388 0.0407 0.2796 866.3181 0.119005 -325.385638 -325.379310 -325.378365 -325.415936 25.139 -1488.741257 -1498.103064 -1506.399988 -1387.630104 18943 gdb_18944 C#CC1C2C3OC2C13 6.76972 1.505720 1.448650 1.3552 66.93 -0.2371 0.0411 0.2783 851.8965 0.106302 -345.266535 -345.260286 -345.259342 -345.296818 24.740 -1426.273991 -1434.796818 -1442.501374 -1331.890990 18944 gdb_18945 N#CC1C2C3CC2C13 6.52731 1.517810 1.454070 4.2069 69.73 -0.3038 0.0278 0.3316 862.8777 0.120594 -325.464163 -325.458109 -325.457165 -325.494337 23.775 -1538.016401 -1547.550146 -1555.847697 -1436.827438 18945 gdb_18946 N#CC1C2C3CC2N13 6.70667 1.566290 1.502930 4.5553 66.44 -0.2577 0.0068 0.2645 830.0353 0.108564 -341.492528 -341.486544 -341.485600 -341.522623 23.171 -1407.211523 -1415.900012 -1423.604568 -1312.350360 18946 gdb_18947 N#CC1C2C3CN2C13 6.80333 1.537460 1.474240 3.0353 66.03 -0.2560 0.0191 0.2751 838.2485 0.108780 -341.492660 -341.486696 -341.485751 -341.522781 23.034 -1407.294354 -1415.995394 -1423.699322 -1312.449506 18947 gdb_18948 N#CC1C2C3OC2C13 6.81525 1.515440 1.460540 3.0874 61.70 -0.2567 0.0196 0.2763 825.2220 0.096070 -361.373817 -361.367942 -361.366998 -361.403910 22.616 -1344.990240 -1352.858576 -1359.970135 -1256.865386 18948 gdb_18949 O=CC1C2C3CC2C13 7.05539 1.352400 1.320090 3.1445 70.04 -0.2419 -0.0224 0.2195 937.4309 0.130879 -346.532176 -346.525768 -346.524824 -346.562958 24.760 -1592.623490 -1602.823648 -1611.714196 -1485.182654 18949 gdb_18950 O=CC1C2C3CC2N13 5.76254 1.678620 1.569590 2.2243 65.83 -0.2456 -0.0355 0.2101 819.6491 0.118824 -362.561835 -362.555470 -362.554526 -362.592646 24.065 -1462.630608 -1471.968569 -1480.266121 -1361.585343 18950 gdb_18951 O=CC1C2C3CN2C13 5.73846 1.687480 1.554900 1.1273 65.71 -0.2396 -0.0333 0.2063 819.7369 0.118978 -362.561535 -362.555208 -362.554263 -362.592259 23.937 -1462.442355 -1471.804162 -1480.101086 -1361.342497 18951 gdb_18952 O=CC1C2C3OC2C13 7.39745 1.350160 1.325490 1.2420 62.24 -0.2505 -0.0314 0.2190 897.2486 0.106361 -382.443610 -382.437390 -382.436446 -382.474266 23.604 -1400.714295 -1409.254692 -1416.959248 -1306.309331 18952 gdb_18953 O=CN1C2C3CC2C13 6.63550 1.509050 1.464920 4.0451 67.33 -0.2330 0.0194 0.2524 864.3281 0.119530 -362.585554 -362.579369 -362.578425 -362.616015 23.859 -1477.514494 -1486.965407 -1495.262958 -1376.249601 18953 gdb_18954 O=CN1C2C3NC2C13 6.82159 1.509440 1.464370 2.6667 63.32 -0.2393 0.0135 0.2528 843.4232 0.107927 -378.617254 -378.611177 -378.610233 -378.647665 23.211 -1348.802358 -1357.431861 -1365.136417 -1253.883464 18954 gdb_18955 O=CN1C2C3OC2C13 6.93377 1.512750 1.463970 2.5306 59.15 -0.2460 0.0078 0.2539 826.0529 0.094727 -398.493182 -398.487158 -398.486214 -398.523575 22.783 -1283.216999 -1290.991208 -1298.102768 -1195.024375 18955 gdb_18956 CCC1C2C3CC2C13 5.88301 1.321930 1.311010 0.0976 79.39 -0.2811 0.0917 0.3728 1040.5366 0.178011 -311.797130 -311.789920 -311.788976 -311.828573 28.530 -1894.875122 -1908.126857 -1919.389389 -1761.363170 18956 gdb_18957 CCC1C2C3CC2N13 5.83461 1.404640 1.376350 1.5612 75.91 -0.2261 0.0881 0.3142 989.2526 0.166234 -327.830917 -327.823802 -327.822858 -327.862253 27.861 -1767.472597 -1779.894766 -1790.564301 -1640.270875 18957 gdb_18958 CCC1C2C3CN2C13 6.05354 1.341300 1.331220 1.7513 75.70 -0.2282 0.0775 0.3057 1013.4816 0.166272 -327.828334 -327.821212 -327.820268 -327.859745 27.787 -1765.851742 -1778.269517 -1788.939053 -1638.697083 18958 gdb_18959 CCC1C2C3OC2C13 6.12773 1.324530 1.307110 2.0316 71.03 -0.2294 0.0756 0.3050 1000.7539 0.153576 -347.709010 -347.701970 -347.701026 -347.740393 27.387 -1703.245796 -1714.826475 -1724.903014 -1582.811131 18959 gdb_18960 CCN1C2C3CC2C13 6.13234 1.388390 1.382690 1.0307 76.22 -0.2097 0.0869 0.2966 988.4857 0.165929 -327.826459 -327.819385 -327.818441 -327.857696 27.936 -1764.675162 -1777.123058 -1787.792594 -1637.411317 18960 gdb_18961 CCN1C2C3NC2C13 6.29054 1.390310 1.380680 1.3918 72.16 -0.2142 0.0688 0.2831 966.7197 0.154414 -343.858819 -343.851859 -343.850915 -343.890003 27.256 -1636.377182 -1648.007434 -1658.083973 -1515.457453 18961 gdb_18962 CCN1C2C3OC2C13 6.39212 1.392270 1.378700 1.5229 67.97 -0.2235 0.0620 0.2855 949.0938 0.141268 -363.735719 -363.728810 -363.727866 -363.766881 26.824 -1571.401763 -1582.175465 -1591.659008 -1457.205792 18962 gdb_18963 COC1C2C3CC2C13 6.26831 1.407510 1.401060 1.0200 72.68 -0.2448 0.0941 0.3389 958.8908 0.154164 -347.714489 -347.707508 -347.706564 -347.745809 26.835 -1706.683918 -1718.301620 -1728.378159 -1586.209720 18963 gdb_18964 COC1C2C3CN2C13 6.48129 1.423070 1.419330 1.4047 69.02 -0.2334 0.0713 0.3047 934.7266 0.142430 -363.743162 -363.736274 -363.735330 -363.774422 26.104 -1576.072312 -1586.859192 -1596.342735 -1461.937838 18964 gdb_18965 COC1C2C3OC2C13 6.56177 1.407900 1.397920 2.2963 64.41 -0.2314 0.0789 0.3102 920.1917 0.129804 -383.625297 -383.618523 -383.617579 -383.656461 25.657 -1514.381902 -1524.351765 -1533.242313 -1406.924751 18965 gdb_18966 OCC1C2C3CC2C13 6.06544 1.337970 1.327400 1.3111 72.32 -0.2612 0.0766 0.3378 981.0540 0.154571 -347.716972 -347.709981 -347.709037 -347.748285 27.246 -1708.242023 -1719.853449 -1729.929989 -1587.763432 18966 gdb_18967 OCC1C2C3CC2N13 5.87140 1.455300 1.414410 2.7092 68.41 -0.2393 0.0751 0.3144 918.5586 0.143325 -363.752432 -363.745757 -363.744812 -363.783367 26.193 -1581.889321 -1592.809860 -1602.292776 -1467.550906 18967 gdb_18968 OCC1C2C3CN2C13 6.20762 1.366260 1.354320 2.8220 68.65 -0.2294 0.0694 0.2988 951.0287 0.142896 -363.747669 -363.740786 -363.739842 -363.778899 26.463 -1578.900495 -1589.690513 -1599.174056 -1464.747196 18968 gdb_18969 OCC1C2C3OC2C13 6.31338 1.343930 1.325950 2.5312 64.07 -0.2312 0.0689 0.3001 939.9659 0.130197 -383.628872 -383.622076 -383.621132 -383.660053 26.061 -1516.625247 -1526.581305 -1535.471852 -1409.178764 18969 gdb_18970 C1C2C3CC=CC2C13 4.33752 2.241870 1.805340 0.2318 76.40 -0.2290 0.0198 0.2488 779.2906 0.157502 -310.634851 -310.629120 -310.628176 -310.664237 24.692 -1793.386209 -1805.788924 -1815.865464 -1671.954432 18970 gdb_18971 C1C2C3OC=NC2C13 4.69347 2.403870 1.958580 1.8857 63.79 -0.2491 0.0126 0.2618 694.8342 0.122673 -362.627565 -362.622328 -362.621384 -362.656603 21.891 -1503.876774 -1513.922566 -1522.220117 -1401.718937 18971 gdb_18972 C1C=CC2C3OC2C13 4.46154 2.248870 1.797460 2.0569 68.44 -0.2324 0.0075 0.2399 746.2756 0.132936 -346.546134 -346.540524 -346.539580 -346.575490 23.652 -1601.382260 -1612.083171 -1620.973719 -1493.046596 18972 gdb_18973 N1C2C3OC=NC2C13 4.77117 2.409690 1.953330 2.1816 60.28 -0.2468 0.0052 0.2520 677.2938 0.111161 -378.659553 -378.654419 -378.653474 -378.688557 21.167 -1375.345361 -1384.566606 -1392.270534 -1279.543562 18973 gdb_18974 O1C2C3OC=NC2C13 4.83022 2.414070 1.949610 1.1942 56.16 -0.2421 -0.0021 0.2400 662.7463 0.098013 -398.534746 -398.529635 -398.528690 -398.563760 20.797 -1309.298784 -1317.645908 -1324.756840 -1220.240824 18974 gdb_18975 C1C2C3CCCC2C13 3.99497 2.132470 1.742070 0.2265 78.17 -0.2795 0.0906 0.3701 831.6364 0.181448 -311.840567 -311.834465 -311.833521 -311.870360 26.115 -1922.132231 -1936.079246 -1947.341777 -1787.584888 18975 gdb_18976 C1C2C3CCOC2C13 4.17553 2.228310 1.823480 1.3300 70.91 -0.2368 0.0957 0.3325 777.1143 0.157477 -347.761861 -347.756027 -347.755083 -347.791441 24.640 -1736.410274 -1748.747729 -1758.824268 -1614.844211 18976 gdb_18977 C1C2C3COCC2C13 4.28523 2.161240 1.792770 1.2545 71.30 -0.2431 0.0978 0.3409 783.0467 0.157336 -347.757669 -347.751774 -347.750829 -347.787380 24.519 -1733.779757 -1746.078933 -1756.154845 -1612.295897 18977 gdb_18978 C1C2C3COCC2N13 4.37860 2.213740 1.826970 2.3585 67.95 -0.2294 0.0831 0.3125 759.1848 0.145409 -363.782397 -363.776451 -363.775507 -363.812360 23.895 -1600.692628 -1612.070621 -1621.554165 -1485.744274 18978 gdb_18979 C1C2C3OCCN2C13 4.27375 2.306390 1.873750 0.3428 67.76 -0.2130 0.0916 0.3046 747.8758 0.145201 -363.787662 -363.781890 -363.780946 -363.817182 24.162 -1603.996463 -1615.483642 -1624.967186 -1488.770123 18979 gdb_18980 C1C2C3OCOC2C13 4.39802 2.325860 1.916770 1.5018 63.25 -0.2484 0.1025 0.3508 722.6149 0.133694 -383.687635 -383.682124 -383.681180 -383.716944 23.021 -1553.499558 -1564.261965 -1573.152513 -1444.878378 18980 gdb_18981 C1CC2C3OC2C3C1 4.09713 2.137700 1.733930 2.2176 70.27 -0.2286 0.0721 0.3007 798.3166 0.156909 -347.752117 -347.746121 -347.745177 -347.781900 25.098 -1730.295827 -1742.531625 -1752.608164 -1608.857147 18981 gdb_18982 C1CC2C3OC2C3O1 4.27840 2.237440 1.815710 2.1442 63.18 -0.2355 0.0687 0.3042 744.0254 0.132896 -383.671733 -383.666010 -383.665066 -383.701303 23.579 -1543.520910 -1554.150285 -1563.040833 -1435.063510 18982 gdb_18983 C1OC2C3NC2C3O1 4.46032 2.334170 1.913310 1.2814 59.71 -0.2444 0.0753 0.3197 704.4649 0.122161 -399.719784 -399.714365 -399.713421 -399.749070 22.315 -1425.069174 -1435.000131 -1443.297683 -1322.810935 18983 gdb_18984 C1OC2C3OC2C3O1 4.50429 2.340040 1.910690 0.9945 55.73 -0.2460 0.0606 0.3067 689.5261 0.109028 -419.595377 -419.589981 -419.589037 -419.624672 21.938 -1359.273600 -1368.330438 -1376.034993 -1263.758573 18984 gdb_18985 C1OCC2C3OC2C13 4.40740 2.164810 1.783740 1.0965 63.49 -0.2373 0.0724 0.3097 749.9091 0.132812 -383.667676 -383.661902 -383.660958 -383.697353 23.495 -1540.975106 -1551.572478 -1560.463026 -1432.584849 18985 gdb_18986 C1CC2C1C1CCC21 3.58358 2.057310 1.945670 0.1249 76.65 -0.2446 0.0765 0.3211 821.2817 0.179837 -311.819102 -311.812577 -311.811633 -311.849797 27.119 -1908.662750 -1922.344329 -1933.606860 -1774.681421 18986 gdb_18987 C1CC2C1C1COC21 3.70169 2.157580 2.039820 1.6764 69.55 -0.2399 0.0665 0.3064 767.5698 0.156185 -347.744230 -347.737987 -347.737043 -347.774709 25.304 -1725.346663 -1737.427466 -1747.504006 -1604.344730 18987 gdb_18988 C1CN2C1C1OCC21 3.83367 2.228430 2.096870 0.3490 66.37 -0.2107 0.0546 0.2654 737.7456 0.144606 -363.779641 -363.773568 -363.772624 -363.809936 24.343 -1598.963213 -1610.261513 -1619.745056 -1484.223192 18988 gdb_18989 C1OC2C1C1COC21 3.89531 2.208360 2.087810 3.1540 62.65 -0.2364 0.0451 0.2814 725.1354 0.132203 -383.661123 -383.655083 -383.654139 -383.691825 23.552 -1536.863040 -1547.293494 -1556.184042 -1429.115979 18989 gdb_18990 C1OC2C1C1OCC21 3.84111 2.266050 2.156220 1.9906 62.51 -0.2438 0.0597 0.3034 712.8647 0.132629 -383.668099 -383.662253 -383.661309 -383.697955 23.458 -1541.240543 -1551.792734 -1560.683281 -1432.962610 18990 gdb_18991 C1CC2C3CC(C3)C12 4.00311 2.118840 1.955040 0.1172 77.17 -0.2735 0.0896 0.3631 798.3550 0.181437 -311.846278 -311.840344 -311.839400 -311.875861 25.961 -1925.715934 -1939.768371 -1951.030903 -1791.036815 18991 gdb_18992 C1CC2C3CC(O3)C12 4.20430 2.193620 2.021440 1.6418 69.94 -0.2435 0.0884 0.3319 753.4161 0.157034 -347.770318 -347.764460 -347.763516 -347.799973 24.740 -1741.717118 -1754.039512 -1764.116052 -1620.198118 18992 gdb_18993 C1OC2C3CC(C3)C12 4.17688 2.188530 2.031830 1.7917 69.88 -0.2431 0.0872 0.3303 748.6607 0.157760 -347.770054 -347.764404 -347.763460 -347.799459 24.188 -1741.551456 -1754.004372 -1764.080911 -1619.875578 18993 gdb_18994 C1OC2C3CC(O3)C12 4.39767 2.248360 2.085780 2.7874 62.69 -0.2404 0.0794 0.3199 707.9629 0.133328 -383.689490 -383.683971 -383.683027 -383.718858 22.924 -1554.663588 -1565.420974 -1574.311522 -1446.079430 18994 gdb_18995 C1OC2C3CN(C3)C12 4.29640 2.272150 2.090770 1.2155 66.18 -0.2308 0.0779 0.3087 717.8026 0.146140 -363.796134 -363.790651 -363.789707 -363.825393 23.332 -1609.312719 -1620.981249 -1630.464792 -1493.922599 18995 gdb_18996 N=C1OC2C3CC2C13 5.45218 1.960210 1.739060 2.9511 66.31 -0.2551 0.0201 0.2752 759.6933 0.121889 -362.630724 -362.625230 -362.624286 -362.660129 22.705 -1505.859075 -1515.743597 -1524.041148 -1403.931533 18996 gdb_18997 N=C1OC2C3NC2C13 5.58877 1.957880 1.731780 1.4528 62.44 -0.2472 0.0095 0.2567 741.7266 0.110277 -378.660274 -378.654869 -378.653925 -378.689645 22.093 -1375.797795 -1384.848985 -1392.553540 -1280.226292 18997 gdb_18998 N=C1OC2C3OC2C13 5.67060 1.961140 1.728800 1.4016 58.52 -0.2540 0.0039 0.2579 726.3251 0.097021 -398.535571 -398.530205 -398.529261 -398.564932 21.716 -1309.816478 -1318.003588 -1325.115148 -1220.976264 18998 gdb_18999 O=C1CC2C3CC2C13 4.94361 1.933300 1.675010 3.0934 68.71 -0.2329 -0.0104 0.2226 788.1766 0.132956 -346.587312 -346.581557 -346.580612 -346.617035 23.664 -1627.221826 -1637.831748 -1646.721668 -1519.116458 18999 gdb_19000 O=C1CC2C3CN2C13 5.05286 1.980990 1.717290 3.2788 65.24 -0.2428 -0.0250 0.2178 761.6247 0.121028 -362.611793 -362.606109 -362.605164 -362.641469 23.037 -1493.979702 -1503.744997 -1512.041921 -1392.222215 19000 gdb_19001 O=C1CC2C3OC2C13 5.13743 1.929480 1.662980 1.9051 60.67 -0.2353 -0.0245 0.2108 755.3709 0.108167 -382.494275 -382.488625 -382.487681 -382.523982 22.739 -1432.507038 -1441.405116 -1449.109671 -1337.506568 19001 gdb_19002 O=C1CN2C3CC2C13 5.15866 1.968370 1.709730 2.3026 65.06 -0.2240 -0.0185 0.2056 761.5524 0.120908 -362.615769 -362.610090 -362.609146 -362.645414 23.093 -1496.474678 -1506.243111 -1514.540662 -1394.697738 19002 gdb_19003 O=C1NC2C3CC2C13 5.33636 1.935280 1.709140 3.7086 64.83 -0.2387 0.0135 0.2521 763.0290 0.121814 -362.647948 -362.642313 -362.641369 -362.677427 23.262 -1516.667290 -1526.463333 -1534.760885 -1414.786184 19003 gdb_19004 O=C1NC2C3NC2C13 5.47716 1.929860 1.700480 2.1800 60.92 -0.2314 0.0046 0.2360 745.3909 0.110226 -378.678758 -378.673195 -378.672251 -378.708221 22.680 -1387.396671 -1396.348715 -1404.053270 -1291.882899 19004 gdb_19005 O=C1NC2C3OC2C13 5.55976 1.932760 1.697910 2.5124 57.08 -0.2407 -0.0009 0.2397 729.9449 0.096944 -398.554661 -398.549128 -398.548184 -398.584121 22.331 -1321.795625 -1329.877941 -1336.989501 -1233.017534 19005 gdb_19006 O=C1OC2C3CC2C13 5.50627 1.960620 1.744760 4.3497 60.72 -0.2651 0.0015 0.2666 740.9267 0.109732 -382.531335 -382.525986 -382.525042 -382.560676 21.741 -1455.762522 -1464.849479 -1472.554035 -1360.532383 19006 gdb_19007 O=C1OC2C3NC2C13 5.64866 1.957130 1.736670 3.1565 56.87 -0.2481 -0.0095 0.2386 723.2172 0.098087 -398.560400 -398.555136 -398.554191 -398.589709 21.157 -1325.396899 -1333.648015 -1340.758947 -1236.524055 19007 gdb_19008 O=C1OC2C3OC2C13 5.73221 1.960540 1.733780 2.2826 53.07 -0.2576 -0.0157 0.2419 707.8262 0.084824 -418.435476 -418.430249 -418.429305 -418.464775 20.784 -1259.276904 -1266.662685 -1273.181248 -1177.135348 19008 gdb_19009 CC1=CC2C3CC2C13 5.14743 1.789210 1.587610 0.3013 77.33 -0.2087 0.0164 0.2251 866.5840 0.155386 -310.620142 -310.613702 -310.612758 -310.650329 26.449 -1784.156179 -1796.113991 -1806.190530 -1663.227037 19009 gdb_19010 CC1=CC2C3CN2C13 5.26682 1.833130 1.627550 1.6932 73.58 -0.2096 0.0025 0.2121 838.5183 0.143737 -326.648852 -326.642506 -326.641561 -326.678993 25.696 -1653.567791 -1664.695408 -1674.178324 -1538.987158 19010 gdb_19011 CC1=CC2C3OC2C13 5.35110 1.788260 1.578870 2.0812 69.26 -0.2227 0.0016 0.2243 832.3980 0.130663 -346.529864 -346.523536 -346.522592 -346.560026 25.480 -1591.172689 -1601.423048 -1610.313596 -1483.342797 19011 gdb_19012 CC1CC2C3CC2C13 4.39207 1.860930 1.650360 0.1669 78.38 -0.2853 0.0961 0.3814 875.2356 0.179935 -311.840885 -311.834316 -311.833372 -311.871240 27.290 -1922.331778 -1935.985747 -1947.248278 -1788.137096 19012 gdb_19013 CC1CC2C3OC2C13 4.52468 1.861410 1.643380 2.1657 70.30 -0.2253 0.0754 0.3008 841.0388 0.155385 -347.750031 -347.743582 -347.742638 -347.780379 26.261 -1728.986843 -1740.938379 -1751.014919 -1607.902706 19013 gdb_19014 CC1OC2C3CC2C13 4.74159 1.906460 1.724740 1.3777 71.08 -0.2344 0.1000 0.3344 823.4285 0.155661 -347.765916 -347.759562 -347.758617 -347.796082 26.002 -1738.954823 -1750.965973 -1761.041885 -1617.756480 19014 gdb_19015 CC1OC2C3OC2C13 4.88983 1.907890 1.718070 1.6373 63.24 -0.2353 0.0693 0.3046 789.3548 0.131039 -383.672461 -383.666244 -383.665300 -383.702597 24.935 -1543.977737 -1554.297122 -1563.187670 -1435.875506 19015 gdb_19016 CN1CC2C3OC2C13 4.82627 1.910250 1.684820 1.9947 67.47 -0.2098 0.0731 0.2830 808.6043 0.143469 -363.781466 -363.775119 -363.774175 -363.811713 25.498 -1600.108417 -1611.234779 -1620.718323 -1485.338276 19016 gdb_19017 OC1CC2C3CC2C13 4.47204 1.915880 1.692450 1.3697 71.31 -0.2585 0.0796 0.3381 820.5405 0.156416 -347.764975 -347.758658 -347.757714 -347.795154 26.056 -1738.364337 -1750.398705 -1760.475244 -1617.174152 19017 gdb_19018 OC1CC2C3OC2C13 4.60686 1.919170 1.687850 3.0426 63.35 -0.2282 0.0677 0.2959 785.8894 0.131864 -383.673617 -383.667439 -383.666494 -383.703768 24.998 -1544.703137 -1555.046996 -1563.936916 -1436.610319 19018 gdb_19019 CC1C2C1C1CCC21 4.31884 1.594300 1.588360 0.1481 77.92 -0.2299 0.0878 0.3177 935.5881 0.178604 -311.818500 -311.811458 -311.810514 -311.849228 28.870 -1908.284989 -1921.642146 -1932.904678 -1774.324368 19019 gdb_19020 CC1C2C1C1OCC21 4.54291 1.642390 1.629510 1.7802 70.68 -0.2426 0.0676 0.3102 884.8099 0.154888 -347.741904 -347.735144 -347.734199 -347.772473 27.089 -1723.887077 -1735.643458 -1745.719370 -1602.941620 19020 gdb_19021 CC1C2C3OCC3N12 3.32497 2.368350 1.966470 0.1591 66.85 -0.2266 0.0460 0.2726 762.1355 0.143435 -363.767943 -363.761398 -363.760453 -363.798214 26.246 -1591.622613 -1602.624728 -1612.107644 -1476.867532 19021 gdb_19022 CN1C2C1C1OCC21 4.59307 1.739610 1.730460 2.6747 68.10 -0.2187 0.0633 0.2820 838.0750 0.142752 -363.770120 -363.763525 -363.762581 -363.800521 26.278 -1592.988700 -1603.959440 -1613.442983 -1478.315195 19022 gdb_19023 OC1C2C1C1CCC21 4.40088 1.608550 1.603090 1.6158 70.30 -0.2355 0.0720 0.3075 883.2891 0.154664 -347.736478 -347.729545 -347.728600 -347.767197 27.963 -1720.482213 -1732.130035 -1742.205947 -1599.630883 19023 gdb_19024 OC1C2C1C1OCC21 4.66465 1.660310 1.648550 0.8307 63.15 -0.2420 0.0624 0.3043 831.4035 0.131111 -383.661433 -383.654947 -383.654003 -383.691756 25.962 -1537.057568 -1547.208153 -1556.098701 -1429.072681 19024 gdb_19025 O=C1C=C2CC3C2C13 4.75633 2.125950 1.788370 4.0067 69.84 -0.2342 -0.0729 0.1613 730.0991 0.108063 -345.326505 -345.320823 -345.319879 -345.356069 23.133 -1463.905706 -1472.784331 -1480.488886 -1369.071526 19025 gdb_19026 O=C1C=C2CC3C2N13 4.73512 2.249550 1.890670 4.4735 65.64 -0.2404 -0.0895 0.1508 693.4870 0.095750 -361.357809 -361.352175 -361.351231 -361.387344 22.630 -1334.945076 -1342.964641 -1350.076201 -1246.470072 19026 gdb_19027 O=C1C=C2CN3C2C13 4.85997 2.162440 1.823610 3.1650 66.55 -0.2394 -0.0840 0.1555 705.7404 0.096175 -361.357259 -361.351633 -361.350688 -361.386794 22.491 -1334.599946 -1342.624531 -1349.735463 -1246.124942 19027 gdb_19028 O=C1C=C2NC3C2C13 4.87687 2.147050 1.807460 4.3440 66.24 -0.2404 -0.0854 0.1550 708.0049 0.096005 -361.344887 -361.339254 -361.338310 -361.374421 22.737 -1326.836405 -1334.856598 -1341.968157 -1238.360774 19028 gdb_19029 N=C1OC2CC3C2C13 4.30920 2.230560 1.902940 3.3182 65.41 -0.2496 0.0255 0.2751 727.8423 0.121895 -362.649788 -362.644176 -362.643232 -362.679319 23.113 -1517.821907 -1527.632382 -1535.929934 -1415.973431 19029 gdb_19030 N=C1OC2CC3C2N13 4.30169 2.360600 2.024230 4.1450 61.58 -0.2610 0.0226 0.2836 690.3513 0.109842 -378.687037 -378.681561 -378.680617 -378.716496 22.201 -1392.591818 -1401.598455 -1409.303010 -1297.075536 19030 gdb_19031 N=C1OC2CN3C2C13 4.40043 2.283950 1.938550 3.0154 62.06 -0.2498 0.0058 0.2556 702.7500 0.110023 -378.682095 -378.676583 -378.675639 -378.711569 22.304 -1389.490669 -1398.474715 -1406.179271 -1293.983799 19031 gdb_19032 O=C1CC2CC3C1N23 4.13964 2.185610 1.862140 2.6566 64.05 -0.2452 -0.0230 0.2223 735.9862 0.121184 -362.649267 -362.643467 -362.642523 -362.679065 23.359 -1517.494975 -1527.187479 -1535.485030 -1415.814044 19032 gdb_19033 O=C1CC2CC3C2C13 4.01535 2.156790 1.829880 3.3830 67.56 -0.2308 -0.0080 0.2228 758.6809 0.132887 -346.606957 -346.601065 -346.600121 -346.636804 24.194 -1639.549240 -1650.073194 -1658.963741 -1531.521683 19033 gdb_19034 O=C1CC2CC3C2N13 3.96433 2.317280 1.980550 4.1651 63.64 -0.2477 -0.0093 0.2384 714.7499 0.121008 -362.650794 -362.645054 -362.644110 -362.680522 23.270 -1518.453181 -1528.183335 -1536.480887 -1416.728324 19034 gdb_19035 O=C1CC2CN3C2C13 4.09883 2.214840 1.863870 3.3397 64.27 -0.2404 -0.0262 0.2141 732.7901 0.121079 -362.639962 -362.634180 -362.633235 -362.669734 23.358 -1511.656003 -1521.359802 -1529.656726 -1409.958757 19035 gdb_19036 O=C1CC2OC3C2C13 4.21815 2.209840 1.874840 3.3852 60.24 -0.2388 -0.0143 0.2245 715.6000 0.108420 -382.522236 -382.516568 -382.515624 -382.551925 22.868 -1450.052817 -1458.939600 -1466.644155 -1355.041052 19036 gdb_19037 O=C1CN2CC3C2C13 4.16998 2.216470 1.879460 2.6286 64.08 -0.2209 -0.0154 0.2055 728.6238 0.121152 -362.635721 -362.629976 -362.629032 -362.665449 23.298 -1508.994738 -1518.721755 -1527.019306 -1407.269881 19037 gdb_19038 O=C1NC2CC3C2C13 4.24033 2.191890 1.881700 3.9927 63.88 -0.2345 0.0233 0.2578 730.2724 0.122245 -362.671977 -362.666324 -362.665380 -362.701507 23.354 -1531.745704 -1541.530452 -1549.828003 -1429.896601 19038 gdb_19039 O=C1NC2CC3C2N13 4.23507 2.329040 2.006790 4.9029 60.09 -0.2475 0.0192 0.2667 691.5079 0.110285 -378.711906 -378.706398 -378.705454 -378.741347 22.399 -1408.197339 -1417.183896 -1424.888451 -1312.669762 19039 gdb_19040 O=C1NC2CN3C2C13 4.34083 2.242010 1.912630 3.9028 60.59 -0.2443 0.0032 0.2474 705.7755 0.110365 -378.704343 -378.698789 -378.697845 -378.733821 22.539 -1403.451489 -1412.409180 -1420.113735 -1307.947129 19040 gdb_19041 O=C1OC2CC3C2C13 4.35781 2.233450 1.906070 4.6489 60.03 -0.2594 0.0083 0.2678 709.9905 0.109764 -382.551572 -382.546113 -382.545169 -382.581023 22.139 -1468.461421 -1477.479353 -1485.183909 -1373.300309 19041 gdb_19042 O=C1OC2CC3C2N13 4.35739 2.363420 2.026640 5.0993 56.35 -0.2783 0.0054 0.2837 673.3127 0.097704 -398.590264 -398.584929 -398.583985 -398.619650 21.248 -1344.136828 -1352.343391 -1359.454950 -1255.312302 19042 gdb_19043 O=C1OC2CN3C2C13 4.46039 2.282500 1.937190 3.7965 56.74 -0.2659 -0.0123 0.2536 685.9552 0.097854 -398.582620 -398.577256 -398.576312 -398.612019 21.349 -1339.340149 -1347.528514 -1354.640074 -1250.523781 19043 gdb_19044 CC1=CC2CC3C2C13 4.20386 1.996570 1.734590 0.3476 76.28 -0.2104 0.0262 0.2366 829.6407 0.155697 -310.647076 -310.640589 -310.639645 -310.677286 26.717 -1801.057507 -1812.985825 -1823.062365 -1680.142797 19044 gdb_19045 CC1=CC2OC3C2C13 4.38416 2.041200 1.785480 1.6578 68.94 -0.2220 0.0068 0.2288 784.6309 0.131240 -346.562267 -346.555964 -346.555020 -346.592390 25.486 -1611.505863 -1621.771910 -1630.662458 -1503.651499 19045 gdb_19046 CC1C=C2CC3C1C23 4.11900 2.027660 1.816490 0.9446 78.22 -0.2067 -0.0280 0.1787 810.9160 0.154623 -310.568686 -310.562142 -310.561197 -310.598917 26.993 -1751.867076 -1763.759627 -1773.835539 -1630.965544 19046 gdb_19047 CC1N=C2OC3C1C23 4.35431 2.131770 1.877580 3.5365 65.77 -0.2177 -0.0558 0.1618 745.7895 0.117541 -362.523990 -362.517600 -362.516656 -362.554161 25.570 -1438.882530 -1448.204803 -1456.502355 -1337.435660 19047 gdb_19048 OC1C=C2CC3C1C23 4.19222 2.079300 1.858730 0.6404 71.45 -0.2112 -0.0306 0.1806 760.2856 0.131213 -346.492220 -346.485953 -346.485009 -346.522253 25.697 -1567.550740 -1577.839378 -1586.729925 -1459.639900 19048 gdb_19049 OC1C=C2CN3C1C23 4.31029 2.111730 1.891680 1.7901 67.96 -0.2143 -0.0385 0.1757 735.6587 0.119423 -362.525092 -362.518874 -362.517930 -362.555124 25.014 -1439.574044 -1449.004250 -1457.301801 -1338.039951 19049 gdb_19050 CC1CC2CC3C2C13 3.40643 2.127670 1.940730 0.2884 76.75 -0.2483 0.0888 0.3371 823.9998 0.179990 -311.854858 -311.848153 -311.847209 -311.885262 27.831 -1931.099962 -1944.668589 -1955.931120 -1796.936027 19050 gdb_19051 CC1CC2OC3C2C13 3.53097 2.235090 2.051820 1.6928 69.34 -0.2217 0.0867 0.3085 769.1526 0.155761 -347.773490 -347.767075 -347.766131 -347.803672 26.346 -1743.707576 -1755.680448 -1765.756988 -1622.519273 19051 gdb_19052 CC1OC2CC3C2C13 3.60046 2.199200 2.028000 1.5362 70.01 -0.2344 0.0899 0.3243 774.5876 0.155851 -347.779499 -347.773066 -347.772122 -347.809689 26.372 -1747.478278 -1759.439855 -1769.516394 -1626.294995 19052 gdb_19053 CC1OC2CN3C2C13 3.69079 2.248750 2.051260 0.6507 66.28 -0.2300 0.0816 0.3116 750.6129 0.144058 -363.813537 -363.807192 -363.806248 -363.843677 25.580 -1620.233258 -1631.360875 -1640.844419 -1505.395974 19053 gdb_19054 CN1CC2OC3C2C13 4.36449 2.091300 1.788140 2.2269 67.11 -0.1987 0.0819 0.2807 784.0160 0.143613 -363.799574 -363.793216 -363.792272 -363.829824 25.573 -1611.471350 -1622.590809 -1632.074353 -1496.703091 19054 gdb_19055 OC1CC2CC3C1N23 3.50673 2.272990 2.103690 2.0862 66.01 -0.2310 0.0662 0.2972 739.8050 0.145056 -363.825244 -363.818973 -363.818029 -363.855283 25.597 -1627.579506 -1638.753559 -1648.237102 -1512.678843 19055 gdb_19056 OC1CC2CC3C2C13 3.42015 2.247850 2.062720 1.3627 69.87 -0.2484 0.0769 0.3253 762.4596 0.156626 -347.780487 -347.774140 -347.773196 -347.810538 26.445 -1748.098257 -1760.113799 -1770.190339 -1626.827750 19056 gdb_19057 OC1CC2CN3C2C13 3.51597 2.303240 2.080720 3.0740 66.16 -0.2245 0.0659 0.2904 738.7105 0.144922 -363.815794 -363.809552 -363.808608 -363.845774 25.608 -1621.649546 -1632.841796 -1642.325340 -1506.711860 19057 gdb_19058 OC1CC2OC3C2C13 3.55232 2.360650 2.186760 2.4962 61.86 -0.2367 0.0755 0.3122 707.6484 0.132807 -383.701127 -383.695240 -383.694296 -383.730821 24.576 -1561.965910 -1572.492373 -1581.382921 -1453.586320 19058 gdb_19059 OC1CN2CC3C1C23 3.55022 2.304280 2.117790 1.2913 66.35 -0.2120 0.0732 0.2852 733.0077 0.144939 -363.811306 -363.805119 -363.804175 -363.841212 25.531 -1618.833285 -1630.060049 -1639.543593 -1503.849164 19059 gdb_19060 CC1C2C1C1CC2C1 4.89483 1.612660 1.598440 0.0609 78.42 -0.2449 0.1019 0.3468 916.3482 0.179991 -311.834397 -311.827812 -311.826868 -311.864620 27.799 -1918.260500 -1931.904428 -1943.166960 -1783.982987 19060 gdb_19061 CC1C2C1C1CC2O1 5.18556 1.648320 1.636180 1.6273 70.97 -0.2488 0.0903 0.3390 871.9350 0.155632 -347.759105 -347.752686 -347.751742 -347.789260 26.477 -1734.680860 -1746.651221 -1756.727761 -1613.475614 19061 gdb_19062 CC1C2C3CC(C3)N12 4.10456 2.016690 1.862600 1.4361 74.55 -0.2173 0.0896 0.3069 813.3237 0.168569 -327.860603 -327.854164 -327.853220 -327.890826 26.814 -1786.100830 -1798.947194 -1809.616729 -1658.200690 19062 gdb_19063 CN1C2C1C1CC2C1 4.97686 1.713860 1.693650 1.1079 75.64 -0.2127 0.0977 0.3104 867.0728 0.168034 -327.868841 -327.862434 -327.861490 -327.898880 26.931 -1791.270249 -1804.136693 -1814.806229 -1663.254648 19063 gdb_19064 CN1C2C1C1CC2O1 5.29736 1.734610 1.716100 2.7429 68.22 -0.2167 0.0811 0.2978 829.8127 0.143440 -363.783061 -363.776788 -363.775844 -363.813062 25.690 -1601.109294 -1612.282092 -1621.765635 -1486.184785 19064 gdb_19065 OC1C2C1C1CC2C1 4.99212 1.622250 1.610060 1.6033 70.61 -0.2355 0.0773 0.3128 864.1625 0.156218 -347.753152 -347.746756 -347.745812 -347.783225 26.811 -1730.945298 -1742.930093 -1753.006632 -1609.688597 19065 gdb_19066 OC1C2C1C1CC2O1 5.30874 1.670980 1.654890 1.5446 63.33 -0.2431 0.0794 0.3225 817.4539 0.131972 -383.678902 -383.672767 -383.671822 -383.708782 25.336 -1548.019522 -1558.390364 -1567.280284 -1439.756650 19066 gdb_19067 C1C2C3CC(CN12)O3 3.70772 2.415060 2.076640 2.3393 66.27 -0.2208 0.0774 0.2982 725.5513 0.145491 -363.810045 -363.804264 -363.803320 -363.839515 24.382 -1618.041997 -1629.523529 -1639.007072 -1502.784281 19067 gdb_19068 C1C2CC1C1OC1C2 3.49947 2.422940 2.032880 1.7876 69.54 -0.2602 0.0866 0.3468 748.0927 0.157352 -347.784954 -347.779091 -347.778147 -347.814474 25.019 -1750.901340 -1763.220596 -1773.297136 -1629.297626 19068 gdb_19069 C1C2CC3CC(C3)C12 3.43740 2.314630 1.960660 0.1531 76.83 -0.2515 0.0853 0.3368 796.2535 0.181479 -311.855095 -311.848982 -311.848038 -311.884760 26.650 -1931.248681 -1945.188794 -1956.451325 -1796.621018 19069 gdb_19070 C1C2CC3CC(O3)C12 3.57453 2.368730 2.015910 1.5628 69.23 -0.2369 0.0809 0.3178 753.9012 0.157517 -347.778005 -347.772105 -347.771161 -347.807565 25.206 -1746.540780 -1758.836818 -1768.913358 -1624.962166 19070 gdb_19071 C1C2CC3NC3C1O2 3.61189 2.442870 2.065230 1.4272 65.96 -0.2354 0.0700 0.3054 726.3562 0.146148 -363.822480 -363.816749 -363.815805 -363.851914 24.316 -1625.845071 -1637.357979 -1646.841522 -1510.564765 19071 gdb_19072 C1C2CC3OC3C1O2 3.63350 2.483990 2.094810 0.5346 62.00 -0.2446 0.0623 0.3069 705.9520 0.133263 -383.706101 -383.700448 -383.699504 -383.735511 23.606 -1565.087140 -1575.760440 -1584.650988 -1456.529338 19072 gdb_19073 C1C2OC3CC(C3)C12 3.59231 2.417320 2.059340 1.3829 69.89 -0.2294 0.0838 0.3133 745.3018 0.157008 -347.770031 -347.764145 -347.763200 -347.799522 25.402 -1741.537023 -1753.841847 -1763.917759 -1619.915111 19073 gdb_19074 C1C2OC3CN(C3)C12 3.67249 2.528390 2.125310 0.2638 66.50 -0.2082 0.0875 0.2956 713.7488 0.145201 -363.793512 -363.787781 -363.786836 -363.822872 24.569 -1607.667390 -1619.180298 -1628.663214 -1492.340649 19074 gdb_19075 CC1C2C1C1C(C)C21 3.69047 1.710140 1.427910 0.1464 78.29 -0.2014 0.0783 0.2797 972.0727 0.177004 -311.792314 -311.784444 -311.783499 -311.824137 30.937 -1891.853039 -1904.690618 -1915.952522 -1758.579540 19075 gdb_19076 CC1C2C1C1C(O)C21 3.86608 1.739030 1.470800 1.4159 71.42 -0.2025 0.0720 0.2745 917.3583 0.153464 -347.721993 -347.714549 -347.713605 -347.753099 29.632 -1711.392746 -1722.719910 -1732.796450 -1590.784261 19076 gdb_19077 CC1C2C1C1C2N1C 5.65900 1.357780 1.315170 1.1519 76.31 -0.1966 0.0761 0.2727 1029.5061 0.164866 -327.835439 -327.827882 -327.826938 -327.866603 30.087 -1770.310193 -1782.455002 -1793.124538 -1643.000540 19077 gdb_19078 CC1C2C1N1C(C)C21 3.81201 1.756470 1.464560 1.6141 74.87 -0.2109 0.0639 0.2748 938.1676 0.165221 -327.830518 -327.822783 -327.821839 -327.862162 30.092 -1767.222221 -1779.255334 -1789.924869 -1640.213772 19078 gdb_19079 CC1C2C3C(O)C3N12 2.95411 2.502650 1.705130 1.3300 67.85 -0.2171 0.0542 0.2712 805.4182 0.141713 -363.745306 -363.737891 -363.736947 -363.776885 28.623 -1577.417691 -1587.873874 -1597.357417 -1463.483392 19079 gdb_19080 CN1C2C1C1C2N1C 5.86155 1.406270 1.367720 2.0940 73.75 -0.1888 0.0660 0.2548 988.5598 0.152454 -343.857239 -343.849820 -343.848876 -343.888258 29.379 -1635.385718 -1646.727943 -1656.804483 -1514.362450 19080 gdb_19081 CN1C2C3C(O)C3C12 3.01672 2.457740 1.706320 1.7993 68.38 -0.2130 0.0569 0.2699 805.3150 0.140955 -363.741205 -363.733575 -363.732631 -363.773139 29.051 -1574.844277 -1585.165545 -1594.649089 -1461.132744 19081 gdb_19082 OC1C2C1C1C(O)C21 3.96951 1.758220 1.492000 2.6187 63.89 -0.2040 0.0663 0.2703 862.7913 0.129721 -383.642507 -383.635338 -383.634393 -383.673367 28.483 -1525.181332 -1534.903329 -1543.793249 -1417.533418 19082 gdb_19083 C1C2CC3CC3CC12 4.00805 1.912330 1.518260 0.2751 76.85 -0.2594 0.0820 0.3414 893.2660 0.180640 -311.854164 -311.847581 -311.846637 -311.884447 27.869 -1930.664470 -1944.309654 -1955.572185 -1796.424608 19083 gdb_19084 C1C2CC3CC3OC12 4.14613 2.058270 1.624010 1.4198 70.27 -0.2463 0.0862 0.3325 828.4573 0.156127 -347.773624 -347.767265 -347.766321 -347.803782 26.435 -1743.791663 -1755.799675 -1765.876214 -1622.588299 19084 gdb_19085 C1C2CC3NC3CN12 4.17952 2.009420 1.581510 1.2890 70.30 -0.2188 0.0718 0.2906 834.2780 0.157548 -343.931426 -343.925135 -343.924190 -343.961526 26.066 -1681.938728 -1693.988783 -1704.064695 -1560.338779 19085 gdb_19086 C1C2CC3OC3CC12 3.96942 1.987010 1.550760 1.9432 69.38 -0.2490 0.0764 0.3254 847.8849 0.156329 -347.780506 -347.774028 -347.773084 -347.811059 26.393 -1748.110180 -1760.043518 -1770.120058 -1627.154682 19086 gdb_19087 C1C2CC3OC3CN12 3.37290 2.407230 1.882850 1.5534 66.86 -0.2203 0.0934 0.3137 763.2587 0.144856 -363.822454 -363.816210 -363.815266 -363.852474 25.309 -1625.828756 -1637.019751 -1646.503295 -1510.916170 19087 gdb_19088 C1C2OC2CC2OC12 3.38098 2.424930 1.832940 3.2922 63.09 -0.2456 0.0875 0.3332 756.9977 0.132310 -383.714786 -383.708589 -383.707645 -383.744895 24.648 -1570.537055 -1580.868991 -1589.759539 -1462.417882 19088 gdb_19089 C1C2OC3CC3OC12 4.27597 2.211380 1.731540 1.4087 63.80 -0.2393 0.0789 0.3182 767.3337 0.131538 -383.688388 -383.682283 -383.681339 -383.718301 25.017 -1553.972073 -1564.361739 -1573.252287 -1445.729908 19089 gdb_19090 C1C2CC1C1CC2C1 3.53012 2.362610 2.301260 0.0000 76.84 -0.2701 0.0900 0.3600 751.5001 0.182869 -311.814419 -311.808919 -311.807975 -311.843531 25.076 -1905.724125 -1920.048901 -1931.311432 -1770.749449 19090 gdb_19091 C1C2CC1C1CC2O1 3.65162 2.461510 2.376550 1.5201 69.39 -0.2365 0.0746 0.3110 707.0444 0.158323 -347.743999 -347.738678 -347.737734 -347.772988 23.834 -1725.201709 -1737.861075 -1747.937615 -1603.264787 19091 gdb_19092 C1C2OC1C1CC2O1 3.76969 2.572030 2.452960 0.0000 62.07 -0.2222 0.0545 0.2767 663.2557 0.133906 -383.670805 -383.665665 -383.664721 -383.699686 22.534 -1542.938582 -1553.933795 -1562.824342 -1434.048828 19092 gdb_19093 C1C2C3C4C(CN24)N13 3.73600 2.896780 2.865640 0.1176 66.32 -0.1975 0.0620 0.2596 621.0406 0.134248 -342.665417 -342.660515 -342.659571 -342.693994 21.572 -1515.358306 -1526.502866 -1535.393414 -1406.173623 19093 gdb_19094 C1C2C3CC4C1C2C34 3.53528 2.701950 2.700770 0.1270 73.21 -0.2478 0.0830 0.3308 674.5466 0.157620 -310.600894 -310.595743 -310.594798 -310.629628 23.343 -1772.077886 -1784.844556 -1794.920469 -1650.236973 19094 gdb_19095 C1C2C3CC4C1C2N34 3.64136 2.765580 2.750890 1.7426 68.94 -0.2108 0.0678 0.2787 651.5102 0.146295 -326.643261 -326.638223 -326.637279 -326.671949 22.362 -1650.059388 -1662.007787 -1671.491331 -1534.566984 19095 gdb_19096 C1C2C3CN4C1C2C34 3.63210 2.800140 2.783270 1.6181 69.65 -0.2046 0.0786 0.2832 647.3316 0.146011 -326.633713 -326.628690 -326.627745 -326.662366 22.449 -1644.067932 -1656.025744 -1665.508660 -1528.553566 19096 gdb_19097 C1C2C3OC4C1C2C34 3.64601 2.844480 2.787890 1.6135 65.66 -0.2371 0.0586 0.2957 630.7503 0.133677 -346.524829 -346.519915 -346.518971 -346.553438 21.811 -1588.013181 -1599.150838 -1608.041386 -1479.208768 19097 gdb_19098 C1C2C3OC4C1N2C34 3.75419 2.896570 2.850310 0.2130 61.68 -0.2227 0.0405 0.2632 608.5072 0.122166 -362.564933 -362.560124 -362.559180 -362.593500 20.871 -1464.574631 -1474.888996 -1483.186547 -1362.121236 19098 gdb_19099 O1C2C3OC4C1C2C34 3.79992 2.948370 2.846960 2.7830 58.31 -0.2256 0.0337 0.2593 591.8237 0.109514 -382.440003 -382.435338 -382.434393 -382.468484 20.256 -1398.450870 -1407.967044 -1415.670972 -1302.681074 19099 gdb_19100 O=C1C2C3C4C1C2N34 5.33399 2.167020 2.056220 1.0108 58.95 -0.2457 -0.0242 0.2215 664.3883 0.097357 -361.382008 -361.376831 -361.375887 -361.411233 20.889 -1350.130167 -1358.436503 -1365.548063 -1261.460635 19100 gdb_19101 O=C1C2C3C4C2C1N34 5.29952 2.186540 2.097150 3.2291 59.70 -0.2374 -0.0261 0.2112 660.3308 0.097096 -361.376159 -361.370964 -361.370020 -361.405338 21.067 -1346.459866 -1354.754908 -1361.866467 -1257.761469 19101 gdb_19102 O=C1C2C3C4C3C1C24 5.17517 2.146860 2.051420 3.1176 63.21 -0.2250 -0.0087 0.2163 683.2132 0.108891 -345.339018 -345.333727 -345.332783 -345.368250 21.915 -1471.757726 -1480.881707 -1488.586262 -1376.715213 19102 gdb_19103 O=C1C2C3C4C3N1C24 5.27701 2.257790 2.166390 3.8886 59.22 -0.2425 -0.0149 0.2276 648.4417 0.097219 -361.379276 -361.374131 -361.373187 -361.408392 20.977 -1348.415812 -1356.742229 -1363.853788 -1259.677882 19103 gdb_19104 O=C1C2C3C4C3N2C14 5.28874 2.197340 2.100790 3.2286 59.81 -0.2409 -0.0294 0.2115 660.0696 0.097162 -361.372166 -361.366986 -361.366042 -361.401318 21.039 -1343.954223 -1352.258677 -1359.370237 -1255.238883 19104 gdb_19105 CC1C2C3C4C1C2N34 4.51256 2.150550 2.105590 2.0135 69.07 -0.2266 0.0782 0.3049 733.8042 0.144227 -326.642375 -326.636435 -326.635491 -326.672076 24.536 -1649.503415 -1660.885801 -1670.369345 -1534.646678 19105 gdb_19106 CC1C2C3C4C2C1N34 5.18357 2.023420 1.971480 1.8137 69.73 -0.2249 0.0767 0.3017 752.7640 0.144132 -326.637426 -326.631509 -326.630565 -326.667033 24.611 -1646.397873 -1657.794692 -1667.278235 -1531.482150 19106 gdb_19107 CC1C2C3C4C3C2C14 4.39563 2.146220 2.084030 0.0289 73.48 -0.2358 0.0945 0.3303 753.0305 0.155566 -310.597323 -310.591243 -310.590299 -310.627082 25.601 -1769.837051 -1782.020766 -1792.097306 -1648.639335 19107 gdb_19108 CC1C2C3C4C3N1C24 4.50509 2.241160 2.179650 1.5283 69.66 -0.2156 0.0852 0.3008 718.8837 0.143978 -326.632075 -326.626151 -326.625207 -326.661684 24.712 -1643.040073 -1654.432499 -1663.916042 -1528.125605 19108 gdb_19109 CC1C2C3C4C3N2C14 4.52140 2.184400 2.123960 1.8084 69.57 -0.2199 0.0780 0.2979 730.0328 0.144112 -326.636426 -326.630457 -326.629512 -326.666150 24.630 -1645.770364 -1657.134552 -1666.617468 -1530.928060 19109 gdb_19110 CN1C2C3C4C1C2N34 4.68990 2.249150 2.200630 1.6878 65.93 -0.2212 0.0680 0.2891 697.4452 0.132450 -342.678030 -342.672258 -342.671314 -342.707562 23.649 -1523.273077 -1533.871704 -1542.762252 -1414.687665 19110 gdb_19111 CN1C2C3C4C3C1C24 4.55694 2.250490 2.181260 0.8558 70.13 -0.2171 0.0886 0.3057 715.5297 0.143910 -326.634472 -326.628570 -326.627626 -326.664052 24.685 -1644.544212 -1655.950443 -1665.433986 -1529.611546 19111 gdb_19112 OC1C2C3C4C1C2N34 4.60428 2.197520 2.153800 0.4408 61.47 -0.2359 0.0631 0.2990 684.4927 0.121145 -362.568277 -362.562735 -362.561790 -362.597633 23.040 -1466.673021 -1476.527422 -1484.824346 -1364.714731 19112 gdb_19113 OC1C2C3C4C2C1N34 5.29765 2.075550 2.016110 0.7339 62.42 -0.2295 0.0622 0.2918 701.2435 0.120639 -362.559474 -362.553847 -362.552903 -362.588840 23.331 -1461.149059 -1470.950122 -1479.247673 -1359.197044 19113 gdb_19114 OC1C2C3C4C3C2C14 4.47393 2.199810 2.136450 1.6766 65.69 -0.2345 0.0796 0.3141 702.5340 0.132528 -346.524532 -346.518852 -346.517908 -346.553932 24.116 -1587.826811 -1598.483796 -1607.374344 -1479.518757 19114 gdb_19115 OC1C2C3C4C3N2C14 4.62621 2.236500 2.180090 1.5023 62.52 -0.2238 0.0579 0.2817 681.5781 0.120687 -362.559417 -362.553708 -362.552764 -362.588926 23.351 -1461.113291 -1470.862898 -1479.160450 -1359.251010 19115 gdb_19116 C12C3C4C1C1C2C3C41 3.35378 3.353540 3.353500 0.0000 68.99 -0.2559 0.0755 0.3314 591.7634 0.133414 -309.348006 -309.343466 -309.342522 -309.376203 20.899 -1613.731010 -1625.103983 -1633.994530 -1504.924087 19116 gdb_19117 C12C3C4C1C1C2C3N41 3.45519 3.445180 3.445020 1.8198 64.99 -0.2075 0.0492 0.2566 568.5130 0.122191 -325.388130 -325.383723 -325.382778 -325.416265 19.808 -1490.305010 -1500.872261 -1509.169185 -1387.836555 19117 gdb_19118 C12C3C4C5C(C1N35)N24 3.56043 3.537280 3.536750 0.0000 61.41 -0.1994 0.0241 0.2235 545.8545 0.110756 -341.426123 -341.421836 -341.420892 -341.454200 18.796 -1365.541788 -1375.295160 -1382.999716 -1269.414311 19118 gdb_19119 C#CC1(CC1)C2CC2 2.72034 1.957640 1.389340 0.6663 78.02 -0.2350 0.0520 0.2870 958.8127 0.152667 -310.608045 -310.599971 -310.599026 -310.640320 31.252 -1776.565203 -1787.497665 -1797.573577 -1656.946300 19119 gdb_19120 C#CC1(CC1)C1OC1 2.76789 2.005550 1.397840 1.9760 70.94 -0.2461 0.0470 0.2931 918.8538 0.128748 -346.529656 -346.521831 -346.520887 -346.561820 29.445 -1591.042167 -1600.353145 -1609.243693 -1484.468548 19120 gdb_19121 C#CC1(CC1)N2CC2 2.71627 2.121420 1.465780 0.5591 75.36 -0.2405 0.0413 0.2818 908.9264 0.140835 -326.642860 -326.634998 -326.634054 -326.674831 30.254 -1649.807757 -1659.984071 -1669.467614 -1536.375465 19121 gdb_19122 C#CC1(CN1)C1CC1 3.29310 1.767150 1.337000 1.0401 74.66 -0.2381 0.0371 0.2752 952.4838 0.141684 -326.650040 -326.642170 -326.641226 -326.682155 30.146 -1654.313272 -1664.484565 -1673.968109 -1540.971341 19122 gdb_19123 C#CC1(CN1)C1CN1 2.80147 2.012860 1.409850 2.3975 71.14 -0.2405 0.0232 0.2637 909.3929 0.130432 -342.689208 -342.681460 -342.680516 -342.721288 29.191 -1530.287373 -1539.646042 -1548.536590 -1423.300854 19123 gdb_19124 C#CC1(CN1)C1CO1 3.31798 1.799850 1.342570 2.6120 67.52 -0.2440 0.0281 0.2720 913.3989 0.117594 -362.569656 -362.561992 -362.561048 -362.601751 28.435 -1467.538356 -1476.061183 -1484.358734 -1367.298813 19124 gdb_19125 C#CC1(CO1)C1CC1 3.35312 1.790320 1.350380 1.6254 70.68 -0.2599 0.0253 0.2851 931.8485 0.128728 -346.529839 -346.522062 -346.521118 -346.561918 29.405 -1591.157001 -1600.498100 -1609.388648 -1484.530044 19125 gdb_19126 C#CC1(CO1)C1CN1 3.42999 1.801630 1.364710 2.0887 67.03 -0.2486 0.0155 0.2641 906.2509 0.117689 -362.568624 -362.561017 -362.560073 -362.600631 28.326 -1466.890766 -1475.449362 -1483.746913 -1366.596003 19126 gdb_19127 C#CC1(CO1)C1CO1 3.36234 1.806650 1.346440 2.7685 63.48 -0.2653 0.0161 0.2815 897.7851 0.104690 -382.448813 -382.441248 -382.440303 -382.480883 27.678 -1403.979224 -1411.675622 -1419.379550 -1310.461558 19127 gdb_19128 C1CC1C2(CC2)C#N 2.79128 1.951140 1.404040 3.9977 72.70 -0.2670 0.0329 0.2999 934.6755 0.142454 -326.716417 -326.708671 -326.707727 -326.748681 29.074 -1695.965437 -1706.214541 -1715.698085 -1582.717005 19128 gdb_19129 N#CC1(CC1)C1NC1 3.30242 1.757850 1.338890 3.7874 69.16 -0.2666 0.0326 0.2992 929.8657 0.131562 -342.758653 -342.751132 -342.750188 -342.790686 27.960 -1573.864736 -1583.365849 -1592.256397 -1466.848723 19129 gdb_19130 N#CC1(CC1)C1OC1 2.83844 2.004100 1.413770 4.4555 65.70 -0.2801 0.0268 0.3068 894.0629 0.118540 -362.637033 -362.629556 -362.628612 -362.669095 27.277 -1509.818029 -1518.458201 -1526.755752 -1409.557779 19130 gdb_19131 C1CC1(C#N)N2CC2 2.78362 2.115970 1.482380 2.8454 70.10 -0.2593 0.0224 0.2817 884.8606 0.130576 -342.750418 -342.742872 -342.741928 -342.782340 28.144 -1568.697199 -1578.182625 -1587.073172 -1461.611533 19131 gdb_19132 N#CC1(CN1)C1CC1 3.31419 1.777760 1.345500 2.9201 69.39 -0.2686 0.0157 0.2842 928.3706 0.131422 -342.756659 -342.749150 -342.748206 -342.788616 28.011 -1572.613483 -1582.122126 -1591.012674 -1465.549780 19132 gdb_19133 N#CC1(CN1)C1CN1 2.87591 2.004280 1.423810 2.1712 66.07 -0.2571 0.0013 0.2585 886.2955 0.120028 -358.794220 -358.786797 -358.785853 -358.826218 27.139 -1447.579177 -1456.252606 -1464.550158 -1346.918576 19133 gdb_19134 N#CC1(CN1)C1CO1 3.33164 1.816200 1.353370 1.5424 62.33 -0.2735 0.0062 0.2798 888.4617 0.107277 -378.674828 -378.667518 -378.666574 -378.706788 26.336 -1384.930561 -1392.786346 -1400.490901 -1290.983678 19134 gdb_19135 N#CC1(CO1)C1CC1 3.37122 1.801680 1.358730 3.9039 65.52 -0.2953 0.0031 0.2984 908.1217 0.118427 -362.634998 -362.627577 -362.626632 -362.666891 27.334 -1508.541049 -1517.216361 -1525.513285 -1408.174749 19135 gdb_19136 N#CC1(CO1)C1CN1 3.46015 1.805980 1.370820 4.2262 61.90 -0.2657 -0.0076 0.2581 883.9345 0.107311 -378.672238 -378.664973 -378.664029 -378.704070 26.297 -1383.305312 -1391.189336 -1398.893891 -1289.278109 19136 gdb_19137 N#CC1(CO1)C1CO1 3.37439 1.822230 1.356900 2.8863 58.36 -0.2921 -0.0065 0.2856 873.3057 0.094305 -398.552453 -398.545225 -398.544280 -398.584383 25.660 -1320.410085 -1327.428774 -1334.539706 -1233.181942 19137 gdb_19138 C1CC1C2(CC2)C=O 3.31588 1.629430 1.319870 2.7752 72.63 -0.2488 -0.0233 0.2256 984.6599 0.152988 -347.787226 -347.779269 -347.778325 -347.819699 29.881 -1752.327040 -1763.332293 -1773.408832 -1632.576360 19138 gdb_19139 O=CC1(CC1)C1NC1 3.33985 1.666170 1.335780 3.9681 69.17 -0.2407 -0.0185 0.2221 956.9032 0.141787 -363.829529 -363.821675 -363.820730 -363.862031 28.927 -1630.268382 -1640.449088 -1649.932004 -1516.913274 19139 gdb_19140 O=CC1(CC1)C1OC1 3.34889 1.693310 1.345070 2.9147 65.45 -0.2505 -0.0273 0.2232 933.9885 0.129032 -383.711305 -383.703575 -383.702631 -383.743673 28.117 -1568.352696 -1577.722661 -1586.613208 -1461.651066 19140 gdb_19141 C1CC1(C=O)N2CC2 3.36296 1.726310 1.388500 2.2588 69.79 -0.2292 -0.0278 0.2014 934.7353 0.140986 -363.819809 -363.812042 -363.811098 -363.851952 29.021 -1624.168995 -1634.404294 -1643.887837 -1510.588611 19141 gdb_19142 O=CC1(CN1)C1CC1 3.88169 1.587030 1.320270 2.0791 68.81 -0.2554 -0.0349 0.2204 955.8545 0.142100 -363.833616 -363.825871 -363.824927 -363.865922 28.662 -1632.833011 -1643.082116 -1652.565659 -1519.354911 19142 gdb_19143 O=CC1(CN1)C1CN1 3.43952 1.676270 1.342870 0.8576 66.03 -0.2497 -0.0460 0.2037 932.2658 0.130827 -379.867856 -379.860303 -379.859359 -379.899945 27.758 -1505.714748 -1515.195154 -1524.085702 -1398.477853 19143 gdb_19144 O=CC1(CN1)C1CO1 3.87041 1.638120 1.334770 2.9424 61.80 -0.2616 -0.0419 0.2196 912.9000 0.118036 -399.752589 -399.745053 -399.744109 -399.784912 26.939 -1445.654607 -1454.257128 -1462.554679 -1345.302112 19144 gdb_19145 O=CC1(CO1)C1CC1 2.94021 1.947550 1.371620 2.1736 65.21 -0.2561 -0.0360 0.2201 914.8589 0.128914 -383.711778 -383.704072 -383.703128 -383.744155 28.170 -1568.649508 -1578.034533 -1586.925080 -1461.953525 19145 gdb_19146 O=CC1(CO1)C1CN1 3.02535 1.940820 1.383410 3.4697 61.60 -0.2531 -0.0442 0.2089 891.5617 0.117792 -399.749622 -399.742071 -399.741127 -399.781922 27.144 -1443.792787 -1452.385896 -1460.683447 -1343.425860 19146 gdb_19147 O=CC1(CO1)C1CO1 2.95269 2.031340 1.388880 3.7986 58.17 -0.2629 -0.0437 0.2192 872.3291 0.104818 -419.628801 -419.621307 -419.620363 -419.661092 26.448 -1380.247461 -1387.987785 -1395.692340 -1286.612451 19147 gdb_19148 CCC1(CC1)C2CC2 3.06146 1.536450 1.243460 0.1441 81.85 -0.2425 0.0906 0.3331 1099.8258 0.200265 -313.044068 -313.035321 -313.034377 -313.077554 33.697 -2049.488320 -2063.552679 -2076.001202 -1903.887406 19148 gdb_19149 CCC1(CC1)C1OC1 3.53982 1.493170 1.219530 1.6268 74.54 -0.2589 0.0864 0.3453 1065.2534 0.176234 -348.968779 -348.960211 -348.959267 -349.002346 31.949 -1865.910562 -1878.309512 -1889.572044 -1733.475415 19149 gdb_19150 CCC1(CC1)N2CC2 3.66041 1.524690 1.268920 0.9144 78.47 -0.2182 0.0887 0.3069 1056.8758 0.188123 -329.079731 -329.071159 -329.070215 -329.112824 32.857 -1923.263002 -1936.547995 -1948.403522 -1783.792851 19150 gdb_19151 CCC1(CN1)C1CN1 3.16094 1.571180 1.263260 2.9037 74.68 -0.2361 0.0683 0.3044 1047.5082 0.178078 -345.127113 -345.118794 -345.117850 -345.159844 31.681 -1804.391462 -1816.946034 -1828.208566 -1671.071527 19151 gdb_19152 CCC1(CN1)C1CO1 3.69996 1.517940 1.242990 2.4124 71.07 -0.2409 0.0701 0.3110 1033.9005 0.165041 -365.012621 -365.004224 -365.003280 -365.045879 30.979 -1744.817640 -1756.434714 -1767.104250 -1618.565967 19152 gdb_19153 CCC1(CO1)C1CC1 3.89004 1.484260 1.253080 1.6662 74.32 -0.2618 0.0913 0.3531 1053.1394 0.176332 -348.976894 -348.968436 -348.967491 -349.009796 31.949 -1871.002797 -1883.470774 -1894.732678 -1738.150357 19153 gdb_19154 CCC1(CO1)C1CN1 3.97440 1.494270 1.266940 2.1195 70.58 -0.2431 0.0855 0.3286 1025.4690 0.165240 -365.016615 -365.008283 -365.007338 -365.049508 30.940 -1747.323911 -1758.981773 -1769.650681 -1620.843197 19154 gdb_19155 CCC1(CO1)C1CO1 3.82301 1.540820 1.266090 2.5469 67.32 -0.2571 0.0846 0.3416 1007.4631 0.152258 -384.896532 -384.888268 -384.887323 -384.929465 30.243 -1684.241686 -1695.053666 -1705.129578 -1564.523637 19155 gdb_19156 COC1(CC1)C2CC2 3.08687 1.713640 1.354670 1.0842 75.37 -0.2250 0.0852 0.3102 1009.1957 0.175928 -348.959617 -348.951081 -348.950137 -348.992788 32.255 -1860.161324 -1872.580355 -1883.842886 -1727.477684 19156 gdb_19157 COC1(CC1)C1NC1 2.86518 1.912040 1.393340 1.6987 71.17 -0.2432 0.0768 0.3199 957.8369 0.164954 -365.005503 -364.997155 -364.996211 -365.038186 31.199 -1740.351031 -1751.998853 -1762.668388 -1613.738540 19157 gdb_19158 COC1(CC1)C1CO1 3.88265 1.547920 1.295440 1.5545 67.70 -0.2360 0.0810 0.3171 991.1215 0.151951 -384.882035 -384.873708 -384.872764 -384.915249 30.487 -1675.144688 -1685.917135 -1695.993675 -1555.602969 19158 gdb_19159 C1CC1C2(CC2)CO 3.27802 1.530120 1.261280 1.4159 75.11 -0.2404 0.0735 0.3139 1044.5309 0.176680 -348.967213 -348.958556 -348.957612 -349.001292 32.497 -1864.927883 -1877.270985 -1888.533516 -1732.814020 19159 gdb_19160 OCC1(CC1)C1NC1 3.22326 1.567110 1.272950 1.9791 71.36 -0.2411 0.0701 0.3112 1018.5840 0.165816 -365.010171 -365.001802 -365.000858 -365.043204 31.415 -1743.280243 -1754.914887 -1765.584423 -1616.887380 19160 gdb_19161 OCC1(CC1)C1OC1 3.23448 1.591460 1.282090 0.7657 67.65 -0.2628 0.0674 0.3302 994.7754 0.153067 -384.892884 -384.884639 -384.883695 -384.925739 30.602 -1681.952533 -1692.776436 -1702.852976 -1562.185538 19161 gdb_19162 C1CC1(CO)N2CC2 3.80021 1.533150 1.283500 1.0947 71.21 -0.2232 0.0685 0.2917 1001.5534 0.164714 -365.003407 -364.995080 -364.994136 -365.036047 31.624 -1739.035772 -1750.696772 -1761.366307 -1612.396298 19162 gdb_19163 OCC1(CN1)C1CC1 3.90711 1.491240 1.260170 2.6119 71.09 -0.2348 0.0643 0.2991 1015.8056 0.165763 -365.016348 -365.007983 -365.007039 -365.049115 31.359 -1747.156366 -1758.793520 -1769.463056 -1620.596586 19163 gdb_19164 OCC1(CN1)C1CN1 4.14392 1.442170 1.251690 3.6591 67.39 -0.2339 0.0570 0.2908 1002.4607 0.154363 -381.052592 -381.044307 -381.043363 -381.085749 30.431 -1621.295631 -1632.093806 -1642.170345 -1501.357953 19164 gdb_19165 OCC1(CN1)C1CO1 3.81691 1.537720 1.265780 3.1854 63.86 -0.2446 0.0511 0.2957 975.0317 0.141966 -400.936637 -400.928600 -400.927656 -400.969304 29.505 -1560.803763 -1570.869008 -1580.352551 -1447.296170 19165 gdb_19166 OCC1(CO1)C1CC1 4.01130 1.507410 1.282710 1.7916 66.98 -0.2602 0.0815 0.3417 990.4078 0.153416 -384.901734 -384.893760 -384.892816 -384.934101 30.174 -1687.505988 -1698.499946 -1708.576485 -1567.432768 19166 gdb_19167 OCC1(CO1)C1CN1 4.10369 1.515200 1.295150 1.6043 63.32 -0.2501 0.0699 0.3200 964.0368 0.142326 -400.940720 -400.932891 -400.931946 -400.972973 29.185 -1563.365882 -1573.561649 -1583.044565 -1449.598501 19167 gdb_19168 OCC1(CO1)C1CO1 3.96341 1.560180 1.295320 2.4751 60.06 -0.2636 0.0718 0.3354 946.3487 0.129322 -420.820616 -420.812826 -420.811882 -420.852995 28.519 -1500.270480 -1509.602166 -1518.492714 -1393.319729 19168 gdb_19169 CC1C2C(C)C1C2=O 3.27768 1.834680 1.400660 3.2320 72.66 -0.2344 0.0150 0.2494 938.4923 0.153196 -347.763512 -347.755427 -347.754483 -347.796218 29.855 -1737.446292 -1748.371223 -1758.447763 -1617.841821 19169 gdb_19170 CC1C2C(O)C1C2=O 3.53527 1.848880 1.447440 2.8116 65.45 -0.2374 0.0036 0.2410 878.7348 0.129820 -383.694039 -383.686574 -383.685630 -383.725370 28.525 -1557.518126 -1567.054380 -1575.944928 -1450.165769 19170 gdb_19171 CC1C2N(C)C1C2=O 3.38537 1.949030 1.475400 2.1332 70.15 -0.2442 0.0041 0.2483 894.8517 0.141213 -363.804544 -363.796901 -363.795957 -363.836079 29.002 -1614.590070 -1624.903180 -1634.386724 -1500.628160 19171 gdb_19172 CN1C2C(O)C1C2=O 3.39895 2.016380 1.505940 1.8271 62.40 -0.2460 -0.0116 0.2343 837.8297 0.118135 -399.731098 -399.724006 -399.723061 -399.762140 27.230 -1432.168811 -1441.049946 -1449.346870 -1331.012477 19172 gdb_19173 OC1C2C(O)C1C2=O 3.89946 1.849030 1.494880 3.2245 57.60 -0.2392 -0.0102 0.2291 819.3691 0.107069 -419.625212 -419.618508 -419.617564 -419.655758 26.424 -1377.995331 -1386.231387 -1393.935942 -1283.265318 19173 gdb_19174 CC1C2C(C)C1C2C 3.24271 1.714390 1.322780 0.0337 83.30 -0.2802 0.1006 0.3808 1046.2616 0.200107 -313.015813 -313.006978 -313.006033 -313.049201 33.389 -2031.758053 -2045.767191 -2058.215087 -1886.095644 19174 gdb_19175 CC1C2C(C)C1C2O 3.23931 1.760230 1.341000 1.6290 75.42 -0.2477 0.0745 0.3222 989.5715 0.176449 -348.943504 -348.934929 -348.933985 -348.976526 32.256 -1850.050272 -1862.444829 -1873.707361 -1717.273132 19175 gdb_19176 CC1C2C(O)C1C2O 3.41221 1.791920 1.382620 1.4236 68.20 -0.2470 0.0697 0.3167 928.2743 0.153238 -384.874804 -384.866875 -384.865931 -384.906399 30.876 -1670.607171 -1681.629366 -1691.705906 -1550.049514 19176 gdb_19177 CC1C2C(O)C1N2C 3.46060 1.798140 1.390880 0.8882 72.75 -0.2144 0.0702 0.2846 955.6271 0.164604 -364.971444 -364.963134 -364.962190 -365.003841 31.529 -1718.978702 -1730.650369 -1741.319905 -1592.186743 19177 gdb_19178 CN1C2C(O)C1C2O 3.52902 1.885710 1.445780 2.4807 65.34 -0.2166 0.0660 0.2826 883.2357 0.141452 -400.905574 -400.897999 -400.897055 -400.936911 29.535 -1541.311451 -1551.666605 -1561.150148 -1426.969271 19178 gdb_19179 OC1C2C(O)C1C2O 3.75375 1.812900 1.441930 2.9820 60.48 -0.2401 0.0640 0.3041 863.9937 0.130822 -420.810333 -420.803222 -420.802278 -420.841065 28.584 -1493.817805 -1503.575570 -1512.466117 -1385.833546 19179 gdb_19180 CC1C2C=CC1C2=O 3.72727 1.975350 1.753290 2.5340 69.53 -0.2449 0.0033 0.2481 807.6636 0.131069 -346.593786 -346.587064 -346.586120 -346.624324 26.581 -1631.284319 -1641.287440 -1650.177988 -1523.690371 19180 gdb_19181 CN1C2C=CC1C2=O 3.00306 2.528300 1.882610 1.5782 66.72 -0.2384 -0.0001 0.2383 755.6838 0.118855 -362.623257 -362.616507 -362.615563 -362.653952 26.067 -1501.173465 -1510.269836 -1518.567387 -1400.055410 19181 gdb_19182 OC1C2C=CC1C2=O 3.81978 2.019410 1.794810 2.1876 62.22 -0.2509 -0.0104 0.2405 755.2202 0.107838 -382.520986 -382.514719 -382.513775 -382.551124 24.973 -1449.268431 -1457.779336 -1465.483891 -1354.538417 19182 gdb_19183 CC1C2C=CC1C2C 3.17223 2.016660 1.645250 0.2884 79.32 -0.2211 0.0178 0.2389 902.4909 0.178040 -311.839964 -311.832532 -311.831588 -311.870946 30.218 -1921.753843 -1934.866271 -1946.128802 -1787.952609 19183 gdb_19184 CC1C2C=CC1C2O 3.16795 2.105480 1.692500 1.2783 72.16 -0.2247 0.0158 0.2405 845.9381 0.154543 -347.768905 -347.761767 -347.760822 -347.799606 28.937 -1740.830448 -1752.349630 -1762.425542 -1619.967822 19184 gdb_19185 CC1C2C=CC1N2C 4.05461 1.872190 1.710880 0.8547 75.84 -0.2097 0.0044 0.2141 866.2668 0.166190 -327.873376 -327.866130 -327.865186 -327.904136 29.308 -1794.116002 -1806.455966 -1817.125502 -1666.552835 19185 gdb_19186 CN1C2C=CC1C2O 3.22455 2.264870 1.786850 2.0930 69.17 -0.1942 0.0144 0.2086 800.2323 0.142006 -363.788043 -363.780852 -363.779908 -363.818842 28.569 -1604.235544 -1614.832288 -1624.315832 -1489.811788 19186 gdb_19187 OC1C2C=CC1C2O 3.28152 2.141680 1.735910 2.5552 64.72 -0.2369 0.0035 0.2404 792.8859 0.131532 -383.699388 -383.692737 -383.691793 -383.729671 27.219 -1560.874672 -1570.921718 -1579.812266 -1452.864685 19187 gdb_19188 CC1C2CCC1C2=O 3.42079 1.927030 1.714810 3.0395 71.04 -0.2294 -0.0018 0.2276 850.6981 0.155665 -347.813689 -347.806680 -347.805736 -347.844570 27.679 -1768.932811 -1780.532942 -1790.609482 -1648.183136 19188 gdb_19189 CC1C2COC1C2=O 3.61904 1.966020 1.741160 2.8116 64.30 -0.2265 -0.0199 0.2067 809.3368 0.131158 -383.725057 -383.718211 -383.717267 -383.755891 26.346 -1576.982200 -1586.906883 -1595.797430 -1469.317971 19189 gdb_19190 CN1C2CCC1C2=O 2.92411 2.333900 1.822450 2.1493 68.69 -0.2362 0.0013 0.2375 807.2747 0.143501 -363.846484 -363.839529 -363.838585 -363.877311 27.101 -1640.907797 -1651.652634 -1661.136177 -1526.501611 19190 gdb_19191 OC1C2CCC1C2=O 3.52741 1.956620 1.751010 2.7374 63.41 -0.2337 -0.0176 0.2162 799.5446 0.131977 -383.737939 -383.731152 -383.730208 -383.768632 26.573 -1585.065771 -1595.027477 -1603.918024 -1477.313063 19191 gdb_19192 OC1C2COC1C2=O 3.79652 1.995020 1.792950 1.5720 56.67 -0.2349 -0.0378 0.1970 754.8435 0.107951 -419.649944 -419.643600 -419.642656 -419.680267 24.750 -1393.514884 -1401.976843 -1409.681398 -1298.644936 19192 gdb_19193 CC1C2CCC1C2C 2.99214 1.939550 1.608320 0.1230 81.41 -0.2790 0.0931 0.3720 949.3058 0.202579 -313.068756 -313.061051 -313.060107 -313.100048 31.266 -2064.980262 -2079.698485 -2092.147009 -1918.002594 19193 gdb_19194 CC1C2CCC1C2O 3.01426 1.982420 1.630870 1.5891 73.71 -0.2424 0.0722 0.3145 897.9359 0.178785 -348.992775 -348.985210 -348.984266 -349.024035 30.256 -1880.968268 -1893.996610 -1905.259141 -1747.085457 19194 gdb_19195 CC1C2COC1C2C 3.16432 1.977050 1.635180 1.6676 74.29 -0.2323 0.0969 0.3292 904.7566 0.178324 -348.986509 -348.978962 -348.978018 -349.017812 29.860 -1877.036296 -1890.075933 -1901.338465 -1743.180469 19195 gdb_19196 CC1C2COC1C2O 3.15168 2.060390 1.679140 0.8106 66.87 -0.2299 0.0680 0.2979 848.5912 0.154843 -384.911103 -384.903884 -384.902940 -384.942059 28.575 -1693.385120 -1704.852847 -1714.929386 -1572.426485 19196 gdb_19197 CN1C2CCC1C2O 3.02815 2.155950 1.733470 1.6986 71.34 -0.1953 0.0739 0.2692 852.3270 0.166714 -365.018993 -365.011595 -365.010651 -365.049977 29.534 -1748.816127 -1761.060083 -1771.729618 -1621.137499 19197 gdb_19198 OC1C2CCC1C2O 3.15172 2.034130 1.700170 2.0737 66.70 -0.2464 0.0731 0.3195 838.4001 0.155508 -384.922613 -384.915418 -384.914474 -384.953435 28.859 -1700.607748 -1712.090536 -1722.167075 -1579.565027 19198 gdb_19199 OC1C2COC1C2O 3.32189 2.081650 1.730180 1.8534 59.23 -0.2400 0.0555 0.2955 793.6491 0.131778 -420.839468 -420.832757 -420.831813 -420.869905 26.934 -1512.100280 -1522.109048 -1530.999596 -1403.930906 19199 gdb_19200 C1CC2C=CC1C=C2 2.72159 2.649110 2.633450 0.3475 74.37 -0.2264 0.0126 0.2390 724.0728 0.158102 -310.683550 -310.677678 -310.676734 -310.712937 25.500 -1823.945270 -1836.259506 -1846.336046 -1702.514121 19200 gdb_19201 C1OC2C=CC1C=C2 2.80574 2.796870 2.724510 1.3296 67.46 -0.2278 -0.0058 0.2220 678.4632 0.133565 -346.597731 -346.592062 -346.591117 -346.626962 24.216 -1633.759842 -1644.423730 -1653.313650 -1525.345740 19201 gdb_19202 C1CC2CCC1C=C2 2.56770 2.505460 2.458000 0.1606 77.15 -0.2360 0.0289 0.2650 779.2412 0.182253 -311.897592 -311.891276 -311.890332 -311.927571 26.783 -1957.915931 -1971.728659 -1982.991191 -1823.485306 19202 gdb_19203 C1CC2OCC1C=C2 2.65392 2.610930 2.569950 1.5082 70.40 -0.2335 0.0153 0.2488 731.5965 0.157889 -347.816037 -347.809937 -347.808993 -347.845849 25.404 -1770.406202 -1782.576739 -1792.653278 -1648.985720 19203 gdb_19204 C1OC2COC1C=C2 2.75450 2.711930 2.676840 1.1684 63.68 -0.2445 -0.0001 0.2444 685.6220 0.133537 -383.731391 -383.725537 -383.724593 -383.760985 23.999 -1580.956842 -1591.504014 -1600.394561 -1472.514502 19204 gdb_19205 C1OC2OCC1C=C2 2.76627 2.716730 2.689960 2.2208 63.31 -0.2389 0.0054 0.2443 684.0649 0.133825 -383.739249 -383.733440 -383.732496 -383.768844 23.822 -1585.887808 -1596.463217 -1605.353765 -1477.446095 19205 gdb_19206 C1CC2CCC1CC2 2.42716 2.337800 2.337590 0.0001 79.14 -0.2763 0.0677 0.3440 835.4928 0.205965 -313.107632 -313.100788 -313.099844 -313.138587 28.266 -2089.375302 -2104.633811 -2117.082334 -1942.186163 19206 gdb_19207 C1CC2CCC1CO2 2.50868 2.462390 2.407270 1.5102 72.47 -0.2321 0.0703 0.3024 786.8025 0.181740 -349.028629 -349.021990 -349.021046 -349.059507 26.862 -1903.466975 -1917.076391 -1928.338922 -1769.344457 19207 gdb_19208 C1CC2COC1CO2 2.60714 2.565230 2.493790 1.1405 65.84 -0.2402 0.0766 0.3168 739.0754 0.157650 -384.947598 -384.941271 -384.940327 -384.977961 25.368 -1716.286061 -1728.313526 -1738.390065 -1594.955313 19208 gdb_19209 C1CC2OCC1CO2 2.60904 2.552420 2.528700 2.2488 65.52 -0.2462 0.0731 0.3193 737.7541 0.157832 -384.954945 -384.948587 -384.947643 -384.985722 25.202 -1720.896369 -1732.904382 -1742.980921 -1599.825410 19209 gdb_19210 C1NC2COC1OC2 2.67524 2.605080 2.585770 1.8754 62.20 -0.2216 0.0674 0.2890 711.1142 0.146539 -400.991599 -400.985423 -400.984479 -401.021921 24.565 -1595.292913 -1606.525951 -1616.009495 -1480.313811 19210 gdb_19211 C1OC2COC1CO2 2.72458 2.658920 2.597720 1.0308 58.93 -0.2548 0.0819 0.3367 691.8776 0.133721 -420.871693 -420.865663 -420.864719 -420.901830 23.699 -1532.321757 -1542.757859 -1551.648407 -1423.964131 19211 gdb_19212 C1CC23C1(CC2)CC3 2.60953 2.609140 2.177570 0.0002 77.18 -0.2136 0.0795 0.2930 799.5256 0.178374 -311.807010 -311.800051 -311.799107 -311.838003 28.508 -1901.074911 -1914.484151 -1925.746682 -1767.280580 19212 gdb_19213 C1CC23CCC12CO3 2.76968 2.648150 2.234930 1.7222 69.87 -0.2286 0.0583 0.2869 754.1674 0.154629 -347.727678 -347.721022 -347.720077 -347.758202 26.910 -1714.960134 -1726.781776 -1736.857688 -1593.986439 19213 gdb_19214 C1CC23COC12CO3 2.85448 2.762180 2.282050 1.3520 62.73 -0.2427 0.0349 0.2776 710.7354 0.131019 -383.643026 -383.636739 -383.635794 -383.673100 25.185 -1525.507009 -1535.782469 -1544.672389 -1417.365873 19214 gdb_19215 N=C1C(C#N)C2CN12 3.35976 2.009390 1.488030 2.5563 63.61 -0.2697 -0.0214 0.2483 821.3542 0.096492 -357.605813 -357.599170 -357.598226 -357.636864 24.536 -1329.694709 -1337.080489 -1344.192049 -1241.810818 19215 gdb_19216 O=C1C(C#C)C2CN12 3.38169 1.987520 1.481010 3.5336 63.84 -0.2495 -0.0208 0.2286 830.1043 0.094523 -361.400755 -361.393840 -361.392896 -361.431969 25.785 -1361.894078 -1369.109804 -1376.221363 -1274.472662 19216 gdb_19217 O=C1C(C#N)C2CN12 3.38628 2.014640 1.493400 3.8600 58.94 -0.2767 -0.0414 0.2354 804.9713 0.084192 -377.505235 -377.498687 -377.497743 -377.536260 23.725 -1278.852047 -1285.408888 -1291.927452 -1197.689405 19217 gdb_19218 O=C1C2CC2C1C#C 3.15298 2.024240 1.448920 3.1826 68.36 -0.2381 -0.0173 0.2208 855.9070 0.106103 -345.356661 -345.349608 -345.348664 -345.387967 26.736 -1482.828867 -1490.847177 -1498.551733 -1389.087808 19218 gdb_19219 O=C1C2CC2C1C#N 3.16047 2.052230 1.462060 5.0522 63.22 -0.2667 -0.0369 0.2298 830.3047 0.095857 -361.462993 -361.456320 -361.455375 -361.494103 24.617 -1400.948983 -1408.316566 -1415.427498 -1313.462306 19219 gdb_19220 O=C1C2CN2C1C#C 3.24384 2.078270 1.475060 2.0688 65.25 -0.2450 -0.0321 0.2129 826.7906 0.094352 -361.390749 -361.383874 -361.382929 -361.421833 25.801 -1355.615223 -1362.856049 -1369.966981 -1268.112230 19220 gdb_19221 O=C1C2CN2C1C#N 3.25546 2.106650 1.490450 3.5716 60.09 -0.2727 -0.0531 0.2197 801.3284 0.083977 -377.494337 -377.487818 -377.486874 -377.525243 23.766 -1272.013454 -1278.588493 -1285.107057 -1190.776139 19221 gdb_19222 O=C1C2NC2C1C#C 3.22394 2.014750 1.441480 3.8176 65.14 -0.2366 -0.0275 0.2092 843.4631 0.094296 -361.386944 -361.379966 -361.379022 -361.418234 26.110 -1353.227551 -1360.403744 -1367.515303 -1265.853825 19222 gdb_19223 O=C1C2NC2C1C#N 3.23168 2.047500 1.457540 6.2164 59.98 -0.2648 -0.0469 0.2179 816.5125 0.084044 -377.493135 -377.486539 -377.485594 -377.524216 24.000 -1271.259188 -1277.785909 -1284.303845 -1190.131687 19223 gdb_19224 O=C1C2OC2C1C#C 3.27734 2.035040 1.461550 2.7598 61.25 -0.2444 -0.0404 0.2040 821.5727 0.081535 -381.267491 -381.260608 -381.259664 -381.298770 25.302 -1290.540657 -1296.887911 -1303.406474 -1209.897593 19224 gdb_19225 N=C1C2CC2N1C=O 3.71992 1.968580 1.423360 4.6994 65.15 -0.2555 -0.0212 0.2342 844.9655 0.107783 -378.710436 -378.703616 -378.702672 -378.741698 25.150 -1407.274901 -1415.438166 -1423.142721 -1312.890018 19225 gdb_19226 N=CN1C2CC2C1=O 3.59596 1.979630 1.419470 5.4011 65.73 -0.2440 -0.0184 0.2255 854.3125 0.107646 -378.707803 -378.700873 -378.699929 -378.739276 25.332 -1405.622670 -1413.716909 -1421.421464 -1311.370191 19226 gdb_19227 O=CC1C2CN2C1=O 3.33244 2.050810 1.505780 2.2015 59.02 -0.2571 -0.0457 0.2115 808.8994 0.094578 -398.579126 -398.572263 -398.571319 -398.610624 24.571 -1337.147633 -1344.395362 -1351.506921 -1249.648405 19227 gdb_19228 O=CN1C2CC2C1=O 3.61776 1.972810 1.413030 5.9564 60.81 -0.2598 -0.0345 0.2253 837.4993 0.095258 -398.607084 -398.600326 -398.599381 -398.638409 24.373 -1354.691530 -1362.005147 -1369.116079 -1267.083743 19228 gdb_19229 CC1C(C#N)C2CN12 3.17342 1.986160 1.563550 2.4673 67.84 -0.2547 0.0182 0.2729 852.0492 0.131243 -342.753627 -342.746280 -342.745335 -342.785168 27.466 -1570.710875 -1580.321176 -1589.211096 -1463.386129 19229 gdb_19230 CC1C2CC2C1C#C 3.00993 1.974200 1.524240 0.8255 76.73 -0.2524 0.0488 0.3012 903.0240 0.153094 -310.608085 -310.600225 -310.599281 -310.639904 30.469 -1776.590303 -1787.657052 -1797.733591 -1656.685256 19230 gdb_19231 CC1C2CC2C1C#N 3.01618 2.008540 1.543240 4.2009 71.41 -0.2792 0.0285 0.3078 876.0263 0.142923 -326.717050 -326.709565 -326.708621 -326.748696 28.322 -1696.362650 -1706.775534 -1716.259078 -1582.726418 19231 gdb_19232 CC1C2CN2C1C#C 2.99904 2.073260 1.560690 1.7393 73.22 -0.2339 0.0293 0.2632 871.9133 0.141498 -326.644736 -326.637019 -326.636075 -326.676426 29.536 -1650.984964 -1661.252266 -1670.735810 -1537.376342 19232 gdb_19233 CC1C2CN2C1C#N 3.00160 2.114050 1.582230 3.9120 67.90 -0.2560 0.0077 0.2637 845.1259 0.131158 -342.751413 -342.744038 -342.743094 -342.782957 27.496 -1569.321570 -1578.914300 -1587.804848 -1461.998706 19233 gdb_19234 CC1C2NC2C1C#C 3.13774 1.957940 1.529910 2.0775 73.78 -0.2307 0.0498 0.2806 884.9130 0.141607 -326.645651 -326.637931 -326.636987 -326.677372 29.691 -1651.559135 -1661.824555 -1671.308098 -1537.969966 19234 gdb_19235 CC1C2NC2C1C#N 3.13294 2.000370 1.551450 5.3941 68.46 -0.2487 0.0291 0.2779 856.9511 0.131414 -342.754519 -342.747177 -342.746233 -342.786057 27.553 -1571.270613 -1580.884051 -1589.774599 -1463.943984 19235 gdb_19236 CC1C2OC2C1C#C 3.18993 1.979720 1.546290 1.9564 69.89 -0.2494 0.0421 0.2915 863.5835 0.128791 -346.529918 -346.522290 -346.521346 -346.561635 28.911 -1591.206574 -1600.641172 -1609.531720 -1484.352459 19236 gdb_19237 CC1C2OC2C1C#N 3.18945 2.019670 1.566430 4.9832 64.64 -0.2762 0.0205 0.2967 836.4334 0.118586 -362.637604 -362.630352 -362.629407 -362.669138 26.776 -1510.176337 -1518.957698 -1527.254622 -1409.584762 19237 gdb_19238 CN1C2CC2C1C#N 3.17562 2.082430 1.605490 3.4758 68.42 -0.2297 0.0120 0.2417 836.0193 0.130850 -342.744996 -342.737615 -342.736671 -342.776511 27.569 -1565.294845 -1574.883810 -1583.774358 -1457.953783 19238 gdb_19239 NC1C2CN2C1C#N 3.03694 2.145210 1.607250 2.8492 64.67 -0.2469 0.0046 0.2515 817.4554 0.120505 -358.797952 -358.790767 -358.789823 -358.829284 27.005 -1449.921040 -1458.743817 -1467.041368 -1348.842518 19239 gdb_19240 NC1C2NC2C1C#N 3.22296 2.012030 1.581170 4.6530 65.18 -0.2419 0.0261 0.2680 827.6956 0.120904 -358.802771 -358.795676 -358.794732 -358.834054 26.915 -1452.945006 -1461.824259 -1470.121810 -1351.835736 19240 gdb_19241 NC1C2OC2C1C#N 3.25814 2.042810 1.597200 4.2818 61.42 -0.2510 0.0174 0.2684 807.4727 0.107951 -378.684829 -378.677786 -378.676841 -378.716157 26.224 -1391.206278 -1399.229608 -1406.933536 -1296.862810 19241 gdb_19242 OC1C2CC2C1C#C 3.09897 2.053950 1.591610 1.5252 69.46 -0.2549 0.0369 0.2919 843.5877 0.129796 -346.535874 -346.528308 -346.527364 -346.567489 29.039 -1594.944018 -1604.417521 -1613.308069 -1488.025897 19242 gdb_19243 OC1C2CC2C1C#N 3.23954 1.999720 1.580950 4.0424 64.67 -0.2763 0.0209 0.2972 828.5349 0.119431 -362.642952 -362.635753 -362.634809 -362.674418 26.959 -1513.532255 -1522.346874 -1530.644426 -1412.898009 19243 gdb_19244 OC1C2CN2C1C#C 3.23158 2.070170 1.610130 1.4297 66.43 -0.2364 0.0197 0.2561 820.2440 0.117682 -362.570335 -362.562683 -362.561739 -362.602450 28.322 -1467.964434 -1476.494792 -1484.792343 -1367.737442 19244 gdb_19245 OC1C2CN2C1C#N 3.20386 2.106140 1.620610 3.7173 61.36 -0.2591 0.0016 0.2607 798.3010 0.107685 -378.676036 -378.668988 -378.668044 -378.707318 26.102 -1385.688592 -1393.708784 -1401.413340 -1291.316258 19245 gdb_19246 OC1C2NC2C1C#C 3.31823 1.977340 1.582440 2.8489 66.51 -0.2390 0.0451 0.2841 832.5025 0.118589 -362.574611 -362.567372 -362.566427 -362.605957 27.939 -1470.647663 -1479.437181 -1487.734105 -1369.938116 19246 gdb_19247 OC1C2NC2C1C#N 3.31903 2.013830 1.601530 5.7601 61.29 -0.2613 0.0238 0.2851 806.1060 0.108421 -378.682709 -378.675874 -378.674929 -378.713838 25.741 -1389.875959 -1398.029811 -1405.733739 -1295.407617 19247 gdb_19248 OC1C2OC2C1C#C 3.32935 2.022840 1.603680 1.9173 62.70 -0.2495 0.0360 0.2855 810.3188 0.105610 -382.456693 -382.449472 -382.448528 -382.488130 27.304 -1408.923995 -1416.836256 -1424.540811 -1315.009115 19248 gdb_19249 OC1C2OC2C1C#N 3.33567 2.053820 1.618430 4.9247 57.58 -0.2765 0.0141 0.2906 785.8320 0.095430 -398.563441 -398.556631 -398.555687 -398.594647 25.110 -1327.305154 -1334.586141 -1341.697701 -1239.622694 19249 gdb_19250 CC1C(C=O)C2CN12 3.16453 2.000520 1.549830 1.6839 68.02 -0.2348 -0.0262 0.2086 863.1733 0.141269 -363.821916 -363.814151 -363.813206 -363.854595 28.400 -1625.491156 -1635.727710 -1645.210626 -1512.247117 19250 gdb_19251 CC1C2CC2C1C=O 2.81409 2.149060 1.652340 2.6239 71.49 -0.2379 -0.0202 0.2177 863.4848 0.153207 -347.783803 -347.775958 -347.775014 -347.816233 29.194 -1750.179077 -1761.254611 -1771.331150 -1630.401414 19251 gdb_19252 CC1C2CC2N1C=O 3.47882 1.875490 1.418730 4.0833 70.14 -0.2317 0.0299 0.2616 900.9617 0.142216 -363.851428 -363.843858 -363.842914 -363.883430 28.214 -1644.010202 -1654.369120 -1663.852664 -1530.341339 19252 gdb_19253 CC1C2CN2C1C=O 3.10795 2.030360 1.523550 1.9125 67.27 -0.2428 -0.0320 0.2108 868.4806 0.141311 -363.820545 -363.812843 -363.811899 -363.852721 28.387 -1624.630841 -1634.906929 -1644.390472 -1511.071165 19253 gdb_19254 CC1C2NC2C1C=O 3.21791 1.822170 1.421010 4.0093 68.34 -0.2270 -0.0203 0.2067 910.9174 0.141850 -363.823259 -363.815561 -363.814617 -363.855738 28.472 -1626.333901 -1636.612498 -1646.096042 -1512.964360 19254 gdb_19255 CC1C2OC2C1C=O 3.25785 1.828650 1.424490 3.1129 64.52 -0.2426 -0.0285 0.2141 893.9561 0.128978 -383.706662 -383.699039 -383.698095 -383.739088 27.737 -1565.439172 -1574.876280 -1583.766828 -1458.773937 19255 gdb_19256 CN1C2CC2C1C=O 3.26621 1.821330 1.411410 2.9079 69.11 -0.2182 -0.0337 0.1845 913.6089 0.141221 -363.811661 -363.803949 -363.803005 -363.843944 28.532 -1619.056051 -1629.325863 -1638.809407 -1505.563518 19256 gdb_19257 OC1C2CC2C1C=O 2.95491 2.236210 1.754910 3.2065 64.04 -0.2505 -0.0388 0.2117 798.4748 0.130635 -383.714898 -383.707808 -383.706864 -383.746065 27.173 -1570.607336 -1580.378906 -1589.269454 -1463.152068 19257 gdb_19258 OC1C2CN2C1C=O 2.97647 2.313790 1.773210 1.4288 60.67 -0.2556 -0.0571 0.1985 774.1138 0.118902 -399.748100 -399.741082 -399.740138 -399.779304 26.395 -1442.837719 -1451.765289 -1460.062841 -1341.783042 19258 gdb_19259 OC1C2NC2C1C=O 3.04548 2.243990 1.757830 4.3712 61.05 -0.2357 -0.0307 0.2050 780.7186 0.118670 -399.751242 -399.744139 -399.743195 -399.782615 26.634 -1444.809352 -1453.683584 -1461.981136 -1343.860724 19259 gdb_19260 OC1C2OC2C1C=O 3.06811 2.302190 1.798030 3.9814 57.41 -0.2551 -0.0406 0.2145 756.3043 0.105929 -419.634326 -419.627372 -419.626428 -419.665538 25.782 -1383.714448 -1391.793627 -1399.498182 -1289.402356 19260 gdb_19261 CN=C1C(O)C2CN12 3.42844 1.908420 1.407380 3.8198 68.09 -0.2376 0.0042 0.2417 899.7850 0.129851 -379.862855 -379.855029 -379.854085 -379.894901 28.676 -1502.576576 -1511.885672 -1520.776219 -1395.312697 19261 gdb_19262 CCC1C2CC2C1=O 3.22451 1.793050 1.319640 3.0938 72.03 -0.2346 -0.0093 0.2253 973.3220 0.153616 -347.800415 -347.792600 -347.791655 -347.832718 29.300 -1760.603256 -1771.697615 -1781.773527 -1640.745900 19262 gdb_19263 CCC1C2CN2C1=O 3.43547 1.779140 1.345700 3.7753 67.73 -0.2440 -0.0117 0.2323 945.7127 0.142161 -363.846682 -363.839032 -363.838088 -363.878790 28.337 -1641.032044 -1651.340762 -1660.824305 -1527.429697 19263 gdb_19264 CCC1C2NC2C1=O 3.22305 1.835440 1.339200 3.5793 68.58 -0.2339 -0.0181 0.2158 947.4774 0.141870 -363.833720 -363.825982 -363.825038 -363.865988 28.662 -1632.898272 -1643.151769 -1652.635313 -1519.396327 19264 gdb_19265 CCC1C2OC2C1=O 3.25292 1.854540 1.352060 2.6991 64.60 -0.2418 -0.0302 0.2116 925.6745 0.129115 -383.714688 -383.707048 -383.706104 -383.746933 27.866 -1570.475559 -1579.902000 -1588.792547 -1463.696745 19265 gdb_19266 CCC1N2CC2C1=O 3.29983 1.746950 1.292580 2.1524 68.88 -0.2414 -0.0224 0.2189 969.0649 0.141798 -363.836305 -363.828625 -363.827681 -363.868536 28.449 -1634.520383 -1644.810276 -1654.293819 -1520.995220 19266 gdb_19267 CCN1C2CC2C1=O 2.93268 2.037870 1.470810 3.6852 68.98 -0.2314 0.0176 0.2490 903.6970 0.142276 -363.856474 -363.848793 -363.847849 -363.888923 28.353 -1647.176612 -1657.465877 -1666.949421 -1533.788246 19267 gdb_19268 CNC1C2NC2C1=O 3.27089 1.803670 1.320380 4.3511 65.87 -0.2195 -0.0209 0.1986 940.1193 0.130658 -379.869811 -379.862178 -379.861234 -379.902021 27.951 -1506.941528 -1516.371733 -1525.262281 -1399.780561 19268 gdb_19269 CNC1C2OC2C1=O 3.34191 1.805780 1.329500 3.2936 62.04 -0.2256 -0.0331 0.1925 921.4942 0.117847 -399.749789 -399.742238 -399.741294 -399.781997 27.189 -1443.897581 -1452.490690 -1460.788241 -1343.472924 19269 gdb_19270 COC1C2CC2C1=O 3.20825 1.965710 1.399970 2.2852 65.64 -0.2239 -0.0166 0.2073 901.4625 0.129638 -383.714213 -383.706576 -383.705632 -383.746467 27.687 -1570.177493 -1579.605815 -1588.496363 -1463.404326 19270 gdb_19271 COC1C2CN2C1=N 3.39472 1.898540 1.394910 3.2960 66.24 -0.2369 -0.0010 0.2359 903.8174 0.130300 -379.857087 -379.849482 -379.848538 -379.889421 27.586 -1498.957104 -1508.404879 -1517.295427 -1391.873948 19271 gdb_19272 COC1C2CN2C1=O 3.44173 1.929770 1.422090 2.9144 61.39 -0.2368 -0.0204 0.2164 877.4942 0.118078 -399.758416 -399.750924 -399.749980 -399.790536 26.776 -1449.311102 -1457.941233 -1466.238784 -1348.831223 19272 gdb_19273 COC1C2NC2C1=O 3.29094 1.944090 1.388080 3.1268 62.28 -0.2242 -0.0261 0.1981 890.4656 0.117710 -399.742623 -399.735042 -399.734098 -399.774923 27.091 -1439.400852 -1447.975135 -1456.272686 -1339.033925 19273 gdb_19274 COC1C2OC2C1=O 3.33163 1.961630 1.401310 2.6129 58.33 -0.2324 -0.0379 0.1945 869.3372 0.104977 -419.622903 -419.615426 -419.614482 -419.655171 26.276 -1376.546413 -1384.297404 -1392.001960 -1282.896970 19274 gdb_19275 OCC1C2CC2C1=O 3.39202 1.836760 1.365590 3.7833 64.62 -0.2478 -0.0227 0.2251 904.4117 0.130673 -383.722030 -383.714680 -383.713736 -383.753784 27.610 -1575.082731 -1584.691148 -1593.581696 -1467.995810 19275 gdb_19276 OCC1C2CN2C1=O 3.58525 1.832880 1.393670 3.4733 60.44 -0.2537 -0.0238 0.2298 876.5842 0.119140 -399.767680 -399.760466 -399.759522 -399.799337 26.671 -1455.124345 -1463.928924 -1472.226475 -1354.353930 19276 gdb_19277 OCC1C2NC2C1=O 3.38358 1.869740 1.377800 4.3749 61.14 -0.2444 -0.0303 0.2141 882.8979 0.118807 -399.754974 -399.747641 -399.746697 -399.786815 27.093 -1447.151216 -1455.881121 -1464.178672 -1346.496262 19277 gdb_19278 OCC1C2OC2C1=O 3.41453 1.889480 1.390840 3.0758 57.27 -0.2540 -0.0422 0.2117 861.5811 0.106052 -419.635464 -419.628232 -419.627288 -419.667277 26.286 -1384.428554 -1392.333284 -1400.037840 -1290.493594 19278 gdb_19279 OCC1N2CC2C1=O 3.36482 1.756860 1.299200 2.6311 61.63 -0.2505 -0.0314 0.2191 917.0134 0.118514 -399.756113 -399.748759 -399.747815 -399.788077 27.030 -1447.865948 -1456.582676 -1464.880227 -1347.288178 19279 gdb_19280 CC1C(CO)C2CN12 3.31987 1.718830 1.371550 2.5581 70.37 -0.2268 0.0688 0.2956 957.7297 0.165609 -365.007524 -364.999347 -364.998403 -365.039880 30.844 -1741.619227 -1753.374353 -1764.043888 -1614.801540 19280 gdb_19281 CC1C2CC2C1CO 3.18968 1.717720 1.356710 1.1172 74.09 -0.2504 0.0752 0.3256 982.9183 0.177215 -348.969269 -348.960969 -348.960025 -349.001642 31.727 -1866.218041 -1878.785164 -1890.047695 -1733.033648 19281 gdb_19282 CC1C2CN2C1CO 3.08637 1.774250 1.363440 2.5435 70.16 -0.2385 0.0674 0.3059 965.5232 0.165981 -365.008283 -365.000221 -364.999277 -365.040589 30.598 -1742.095506 -1753.922796 -1764.592331 -1615.246444 19282 gdb_19283 CC1C2NC2C1CO 3.24024 1.754220 1.384430 1.3861 70.86 -0.2253 0.0789 0.3042 953.3225 0.165757 -365.009490 -365.001308 -365.000364 -365.041814 30.956 -1742.852909 -1754.604898 -1765.274433 -1616.015143 19283 gdb_19284 CC1C2OC2C1CO 3.28611 1.771510 1.395410 0.8606 66.95 -0.2497 0.0722 0.3219 931.6315 0.152935 -384.893803 -384.885719 -384.884775 -384.926112 30.179 -1682.529214 -1693.454146 -1703.530685 -1562.419599 19284 gdb_19285 CCC1C(O)C2CN12 3.14943 1.777110 1.385090 1.8303 70.67 -0.2295 0.0625 0.2921 966.4012 0.165319 -365.013508 -365.005262 -365.004317 -365.046194 30.897 -1745.374240 -1757.086068 -1767.754976 -1618.763632 19285 gdb_19286 CCC1C2CC2C1C 2.95407 1.688170 1.305150 0.2469 81.26 -0.2487 0.0866 0.3352 1060.6312 0.200534 -313.048533 -313.039947 -313.039003 -313.081336 33.021 -2052.290147 -2066.455535 -2078.904059 -1906.260645 19286 gdb_19287 CCC1C2CC2C1O 3.29695 1.694670 1.362950 1.3289 74.27 -0.2472 0.0604 0.3075 993.0171 0.177008 -348.975512 -348.967170 -348.966225 -349.008146 31.768 -1870.135580 -1882.676347 -1893.938251 -1737.114967 19287 gdb_19288 CCC1C2NC2C1O 3.40159 1.737110 1.407350 2.6455 70.59 -0.2365 0.0734 0.3099 954.7739 0.166299 -365.018734 -365.010874 -365.009930 -365.050754 30.368 -1748.653602 -1760.607649 -1771.277184 -1621.625073 19288 gdb_19289 CCC1C2OC2C1C 3.19941 1.707130 1.347560 1.7157 74.04 -0.2475 0.0848 0.3322 1001.4985 0.176261 -348.971930 -348.963587 -348.962643 -349.004528 31.513 -1867.887843 -1880.427982 -1891.690514 -1734.844639 19289 gdb_19290 CCC1C2OC2C1O 3.41985 1.757690 1.414760 1.8163 66.73 -0.2497 0.0733 0.3230 935.0007 0.153361 -384.900922 -384.893104 -384.892160 -384.932976 29.729 -1686.996451 -1698.088300 -1708.164839 -1566.726821 19290 gdb_19291 COC1C2CC2C1C 3.16522 1.816530 1.413730 1.0878 74.88 -0.2407 0.0815 0.3222 971.2043 0.176585 -348.966458 -348.958048 -348.957103 -348.999168 31.387 -1864.454113 -1876.952210 -1888.214114 -1731.481191 19291 gdb_19292 COC1C2CC2C1O 3.37777 1.861130 1.476630 1.3372 67.45 -0.2421 0.0729 0.3150 908.4314 0.153564 -384.895555 -384.887573 -384.886629 -384.927893 29.823 -1683.628610 -1694.617547 -1704.694087 -1563.537192 19292 gdb_19293 COC1C2CN2C1C 3.30451 1.816760 1.432770 1.7470 71.16 -0.2292 0.0753 0.3045 944.9600 0.165118 -365.004313 -364.996108 -364.995164 -365.036790 30.436 -1739.604295 -1751.341851 -1762.011387 -1612.862537 19293 gdb_19294 COC1C2NC2C1C 3.29281 1.799920 1.416750 2.1170 71.74 -0.2248 0.0769 0.3017 953.5451 0.165087 -365.002400 -364.994152 -364.993208 -365.034951 30.587 -1738.403870 -1750.114443 -1760.783979 -1611.708548 19294 gdb_19295 COC1C2NC2C1O 3.52068 1.868850 1.500420 2.4270 64.23 -0.2288 0.0704 0.2992 882.8332 0.142376 -400.933087 -400.925484 -400.924540 -400.964855 28.665 -1558.576106 -1568.913690 -1578.397233 -1444.504383 19295 gdb_19296 COC1C2OC2C1C 3.34805 1.812260 1.426560 2.6927 67.75 -0.2421 0.0796 0.3217 932.8812 0.152261 -384.886451 -384.878284 -384.877339 -384.919007 29.833 -1677.915768 -1688.788616 -1698.864528 -1557.961147 19296 gdb_19297 COC1C2OC2C1O 3.55892 1.889170 1.510380 2.2741 60.35 -0.2381 0.0755 0.3136 863.0590 0.129352 -420.814877 -420.807282 -420.806338 -420.846725 28.083 -1496.669206 -1506.123256 -1515.013804 -1389.385247 19297 gdb_19298 OCC1C(O)C2CN12 3.19592 1.822510 1.407850 3.3647 63.43 -0.2440 0.0514 0.2955 907.7150 0.142254 -400.934199 -400.926334 -400.925390 -400.966416 29.405 -1559.273896 -1569.447072 -1578.930616 -1445.483924 19298 gdb_19299 OCC1C2CC2C1O 3.49519 1.791700 1.452560 2.2051 66.89 -0.2414 0.0603 0.3017 905.1164 0.154586 -384.899676 -384.892053 -384.891109 -384.931306 29.678 -1686.214574 -1697.428788 -1707.505327 -1565.678881 19299 gdb_19300 OCC1C2NC2C1O 3.51492 1.829660 1.480180 3.9320 62.99 -0.2380 0.0649 0.3029 875.9994 0.143738 -400.942461 -400.935206 -400.934262 -400.973835 28.295 -1564.458376 -1575.014332 -1584.497876 -1450.139414 19300 gdb_19301 OCC1C2OC2C1O 3.53507 1.848530 1.485330 2.5862 59.21 -0.2532 0.0577 0.3109 857.7852 0.130732 -420.824100 -420.816868 -420.815924 -420.855531 27.707 -1502.456721 -1512.138558 -1521.029105 -1394.911091 19301 gdb_19302 C1CC1CCC2CC2 6.10180 0.805040 0.801100 0.1708 82.53 -0.2631 0.0955 0.3586 1528.7728 0.200638 -313.046695 -313.037960 -313.037015 -313.080771 32.742 -2051.136786 -2065.208675 -2077.656571 -1905.906103 19302 gdb_19303 C(CC1CO1)C1CC1 7.50730 0.795830 0.762820 1.6775 75.86 -0.2619 0.0977 0.3595 1511.7575 0.176693 -348.969625 -348.961119 -348.960175 -349.003646 30.987 -1866.441434 -1878.879290 -1890.141822 -1734.291176 19303 gdb_19304 C(CC1CO1)C1CO1 6.49941 0.844210 0.841860 2.3167 68.73 -0.2643 0.0978 0.3621 1387.6526 0.152748 -384.892199 -384.883945 -384.883001 -384.926146 29.221 -1681.522690 -1692.340945 -1702.417484 -1562.440934 19304 gdb_19305 C1CC1CCN2CC2 6.38925 0.837650 0.835500 0.9939 79.53 -0.2294 0.0913 0.3207 1457.9750 0.188968 -329.080376 -329.071849 -329.070905 -329.114192 31.638 -1923.667745 -1936.980976 -1948.836504 -1784.651284 19305 gdb_19306 C(CN1CC1)C1CO1 7.73956 0.835040 0.797830 2.0761 72.95 -0.2338 0.0921 0.3259 1436.1340 0.164960 -365.003101 -364.994793 -364.993849 -365.036889 29.895 -1738.843754 -1750.516677 -1761.186212 -1612.924661 19306 gdb_19307 C1CN1CCN2CC2 6.66967 0.876140 0.870810 1.6262 76.50 -0.2296 0.0863 0.3159 1387.9450 0.177235 -345.113538 -345.105206 -345.104262 -345.147134 30.554 -1795.873027 -1808.419442 -1819.681974 -1663.095888 19307 gdb_19308 C1CC1COC2CC2 6.29562 0.895070 0.889000 0.9062 76.21 -0.2417 0.0937 0.3354 1384.1161 0.176404 -348.963534 -348.955046 -348.954102 -348.997548 31.231 -1862.619277 -1875.068428 -1886.330960 -1730.464627 19308 gdb_19309 C(OC1CC1)C1CN1 7.55328 0.882180 0.842300 2.4840 73.07 -0.2440 0.0810 0.3250 1389.6730 0.165199 -365.002847 -364.994511 -364.993567 -365.036820 30.208 -1738.684367 -1750.339719 -1761.009255 -1612.881363 19309 gdb_19310 C(OC1CC1)C1CO1 4.63040 1.280550 1.083270 1.3784 68.40 -0.2382 0.0882 0.3264 1107.8647 0.152444 -384.883332 -384.875161 -384.874217 -384.917038 29.512 -1675.958567 -1686.828906 -1696.905445 -1556.725582 19310 gdb_19311 C1CC1C#CC2CC2 7.36614 0.795470 0.782740 0.1934 84.75 -0.2245 0.0511 0.2757 1510.4323 0.153920 -310.616870 -310.608619 -310.607675 -310.650999 30.095 -1782.102970 -1792.924362 -1803.000902 -1663.647468 19311 gdb_19312 C1CC1C#CC1CN1 7.15568 0.807990 0.799710 2.1341 81.04 -0.2281 0.0349 0.2630 1460.9294 0.142750 -326.656009 -326.647880 -326.646936 -326.690485 29.088 -1658.058873 -1668.067642 -1677.551185 -1546.198491 19312 gdb_19313 C1CC1C#CC1CO1 7.09024 0.807280 0.803170 2.2213 77.09 -0.2387 0.0249 0.2636 1441.1948 0.129785 -346.534819 -346.526805 -346.525861 -346.568875 28.361 -1594.281996 -1603.474375 -1612.364923 -1488.895624 19313 gdb_19314 C1NC1C#CC1CN1 7.03674 0.811950 0.807820 2.1101 77.47 -0.2301 0.0245 0.2546 1430.9986 0.131530 -342.692151 -342.684197 -342.683253 -342.726303 28.088 -1532.134132 -1541.363534 -1550.254082 -1426.447811 19314 gdb_19315 C1NC1C#CC1CO1 7.25524 0.805550 0.802150 2.0042 73.48 -0.2445 0.0147 0.2593 1420.4514 0.118517 -362.570889 -362.563017 -362.562073 -362.605037 27.369 -1468.312074 -1476.704380 -1485.001931 -1369.360807 19315 gdb_19316 C1OC1C#CC1CO1 7.34877 0.809100 0.805650 0.6761 69.47 -0.2554 0.0008 0.2561 1392.0610 0.105704 -382.451474 -382.443718 -382.442774 -382.485300 26.592 -1405.649025 -1413.225569 -1420.930125 -1313.233265 19316 gdb_19317 C#CC12CC1C1CC21 4.76210 1.675930 1.483850 0.9143 75.76 -0.2064 0.0365 0.2429 876.4055 0.129855 -309.362909 -309.356031 -309.355087 -309.393503 28.009 -1623.082776 -1632.988634 -1641.879181 -1515.779992 19317 gdb_19318 C#CC12CC1C1CN21 4.74581 1.749610 1.535600 1.9608 72.61 -0.2206 0.0222 0.2428 842.1467 0.118022 -325.399177 -325.392450 -325.391506 -325.429666 27.067 -1497.237102 -1506.348532 -1514.646084 -1396.245803 19318 gdb_19319 C#CC12CC1C1NC21 4.91331 1.686650 1.500960 1.7095 72.35 -0.2085 0.0342 0.2427 851.8100 0.118381 -325.403211 -325.396504 -325.395559 -325.433687 27.161 -1499.768473 -1508.892454 -1517.189378 -1398.769017 19319 gdb_19320 C#CC12CC1C1OC21 4.99590 1.693190 1.509190 1.4352 68.32 -0.2249 0.0250 0.2499 832.7606 0.105719 -345.287896 -345.281298 -345.280354 -345.318327 26.347 -1439.678211 -1447.982038 -1455.686593 -1345.388081 19320 gdb_19321 C#CC12CC1N1CC21 4.99860 1.681730 1.491270 1.2774 72.20 -0.2185 0.0275 0.2460 855.2104 0.118157 -325.400184 -325.393452 -325.392508 -325.430695 27.033 -1497.869003 -1506.977296 -1515.274848 -1396.891510 19321 gdb_19322 C#CC12CN1C1CC21 4.94352 1.721250 1.518030 1.6318 72.05 -0.2214 0.0163 0.2377 846.8849 0.118082 -325.398727 -325.392013 -325.391069 -325.429209 27.027 -1496.954722 -1506.074311 -1514.371862 -1395.959031 19322 gdb_19323 C#CC12NC1C1CC21 5.07094 1.672950 1.500650 1.3346 72.64 -0.2077 0.0251 0.2329 854.6078 0.118425 -325.403374 -325.396689 -325.395745 -325.433827 27.071 -1499.870757 -1509.008543 -1517.306094 -1398.856868 19323 gdb_19324 C#CC12NC1C1NC21 5.15266 1.685140 1.505560 2.6145 69.41 -0.2058 0.0219 0.2277 835.0217 0.106506 -341.433028 -341.426428 -341.425484 -341.463445 26.438 -1369.874737 -1378.176681 -1385.881237 -1275.215632 19324 gdb_19325 C#CC12NC1C1OC21 5.24214 1.692450 1.513610 2.9515 65.37 -0.2225 0.0132 0.2356 815.9795 0.093902 -361.317712 -361.311228 -361.310284 -361.348082 25.595 -1309.783848 -1317.270030 -1324.381590 -1221.832814 19325 gdb_19326 C#CC12OC1C1CC21 5.21585 1.679860 1.512120 1.9033 68.41 -0.2304 0.0105 0.2409 838.2130 0.105664 -345.286036 -345.279471 -345.278527 -345.316429 26.266 -1438.511044 -1446.835579 -1454.540134 -1344.197069 19326 gdb_19327 C#CC12OC1C1NC21 5.31731 1.690380 1.515590 3.3315 65.16 -0.2282 0.0075 0.2357 819.3403 0.093813 -361.315478 -361.309011 -361.308066 -361.345827 25.588 -1308.381993 -1315.878843 -1322.989775 -1220.417781 19327 gdb_19328 C#CC12OC1C1OC21 5.41316 1.697610 1.522650 3.1165 61.24 -0.2473 -0.0017 0.2456 800.7402 0.081167 -381.198712 -381.192351 -381.191407 -381.229025 24.768 -1247.381215 -1254.056029 -1260.574592 -1166.131978 19328 gdb_19329 N#CC12CC1C1CC21 4.77923 1.690620 1.496630 4.4489 69.76 -0.2345 0.0150 0.2495 849.7115 0.119886 -325.470754 -325.464302 -325.463358 -325.501143 25.646 -1542.152313 -1551.436309 -1559.733860 -1441.098264 19329 gdb_19330 N#CC12CC1C1CN21 4.76076 1.765860 1.549360 5.2215 66.57 -0.2491 -0.0008 0.2483 816.0576 0.107944 -341.505050 -341.498727 -341.497783 -341.535340 24.802 -1415.069191 -1423.544955 -1431.249510 -1320.330392 19330 gdb_19331 N#CC12CC1C1NC21 4.93071 1.702140 1.514440 4.4533 66.41 -0.2342 0.0129 0.2471 825.0042 0.108358 -341.510895 -341.504610 -341.503666 -341.541167 24.814 -1418.736981 -1427.236590 -1434.941146 -1323.986887 19331 gdb_19332 N#CC12CC1C1OC21 5.01592 1.707610 1.522070 3.4575 62.50 -0.2580 0.0032 0.2611 806.4374 0.095671 -361.394555 -361.388373 -361.387429 -361.424787 24.021 -1358.003522 -1365.679212 -1372.790772 -1269.965892 19332 gdb_19333 N#CC12CC1N1CC21 5.01711 1.695780 1.503630 3.9206 66.38 -0.2464 0.0051 0.2515 828.8537 0.108116 -341.506618 -341.500298 -341.499354 -341.536929 24.734 -1416.053125 -1424.530771 -1432.235327 -1321.327504 19333 gdb_19334 N#CC12CN1C1CC21 4.96050 1.735890 1.530220 4.6443 66.14 -0.2494 -0.0060 0.2434 821.2367 0.107867 -341.503931 -341.497601 -341.496657 -341.534227 24.837 -1414.367008 -1422.838379 -1430.542935 -1319.631974 19334 gdb_19335 N#CC12NC1C1CC21 5.08703 1.687710 1.513800 3.5351 66.76 -0.2346 0.0027 0.2372 828.2000 0.108299 -341.508719 -341.502435 -341.501491 -341.538978 24.809 -1417.371521 -1425.871758 -1433.576313 -1322.613269 19335 gdb_19336 N#CC12NC1C1NC21 5.16942 1.700750 1.519410 3.9348 63.59 -0.2302 -0.0006 0.2296 808.4553 0.096348 -357.538173 -357.531974 -357.531030 -357.568397 24.188 -1287.250000 -1294.914395 -1302.025954 -1198.847159 19336 gdb_19337 N#CC12NC1C1OC21 5.26243 1.706760 1.526760 3.2209 59.68 -0.2522 -0.0099 0.2423 789.9375 0.083727 -377.421908 -377.415820 -377.414876 -377.452089 23.357 -1226.563604 -1233.409100 -1239.927664 -1144.871345 19337 gdb_19338 N#CC12OC1C1CC21 5.24009 1.692340 1.524580 4.3104 62.63 -0.2587 -0.0135 0.2451 812.5481 0.095412 -361.389418 -361.383223 -361.382279 -361.419633 24.125 -1354.780008 -1362.447541 -1369.559100 -1266.731711 19338 gdb_19339 N#CC12OC1C1NC21 5.34091 1.703650 1.528560 4.9489 59.45 -0.2509 -0.0166 0.2342 793.5491 0.083539 -377.418623 -377.412525 -377.411581 -377.448796 23.457 -1224.502237 -1231.341458 -1237.860021 -1142.804958 19339 gdb_19340 N#CC12OC1C1OC21 5.44231 1.709470 1.534990 3.9540 55.64 -0.2821 -0.0264 0.2557 775.4534 0.070907 -397.300813 -397.294823 -397.293879 -397.330946 22.625 -1162.846341 -1168.864779 -1174.790347 -1087.861525 19340 gdb_19341 O=CC12CC1C1CC21 4.06096 1.832400 1.515610 3.2701 70.42 -0.2236 -0.0157 0.2079 852.0211 0.130462 -346.547035 -346.540350 -346.539406 -346.577742 26.403 -1601.947646 -1611.973985 -1620.864532 -1494.459747 19341 gdb_19342 O=CC12CC1C1CN21 5.09596 1.694720 1.524280 3.2762 66.36 -0.2365 -0.0317 0.2048 834.2338 0.118543 -362.582853 -362.576241 -362.575297 -362.613484 25.613 -1475.819592 -1485.002559 -1493.300110 -1374.661376 19342 gdb_19343 O=CC12CC1C1NC21 4.19665 1.837410 1.530840 2.8675 66.78 -0.2225 -0.0176 0.2049 828.4938 0.118864 -362.586934 -362.580378 -362.579434 -362.617577 25.626 -1478.380456 -1487.598563 -1495.896115 -1377.229770 19343 gdb_19344 O=CC12CC1C1OC21 4.27418 1.840510 1.537860 2.8035 62.61 -0.2454 -0.0255 0.2198 810.4715 0.106127 -382.470205 -382.463734 -382.462789 -382.500843 24.856 -1417.402896 -1425.785789 -1433.489717 -1322.986637 19344 gdb_19345 O=CC12CC1N1CC21 4.24383 1.835930 1.522150 3.2521 66.85 -0.2363 -0.0248 0.2114 831.6701 0.118682 -362.582966 -362.576388 -362.575444 -362.613625 25.532 -1475.890500 -1485.094802 -1493.392354 -1374.749855 19345 gdb_19346 O=CC12CN1C1CC21 5.33750 1.666490 1.506260 3.7928 66.01 -0.2364 -0.0420 0.1944 840.9032 0.118303 -362.576950 -362.570270 -362.569326 -362.607730 25.720 -1472.115406 -1481.255702 -1489.553254 -1371.050689 19346 gdb_19347 O=CC12NC1C1CC21 5.49959 1.643680 1.507800 2.8161 67.09 -0.2209 -0.0347 0.1862 840.5454 0.118937 -362.586347 -362.579824 -362.578880 -362.616821 25.537 -1478.012108 -1487.250923 -1495.548475 -1376.755374 19347 gdb_19348 O=CC12NC1C1NC21 4.36456 1.828500 1.530420 2.8945 64.17 -0.2204 -0.0307 0.1897 813.5079 0.106836 -378.615231 -378.608782 -378.607838 -378.645808 24.960 -1347.532907 -1355.928977 -1363.633533 -1252.718180 19348 gdb_19349 O=CC12NC1C1OC21 4.44475 1.832900 1.537410 3.1593 59.98 -0.2437 -0.0382 0.2054 795.4051 0.094153 -398.498517 -398.492156 -398.491212 -398.529086 24.163 -1286.564760 -1294.127498 -1301.239058 -1198.482577 19349 gdb_19350 O=CC12OC1C1CC21 5.55627 1.631040 1.497980 3.9405 62.67 -0.2441 -0.0446 0.1995 834.6494 0.105687 -382.462239 -382.455662 -382.454717 -382.493015 25.029 -1412.404160 -1420.720537 -1428.424465 -1318.074497 19350 gdb_19351 O=CC12OC1C1NC21 5.68616 1.636760 1.498270 5.0208 59.27 -0.2378 -0.0472 0.1906 816.4162 0.093798 -398.491058 -398.484565 -398.483621 -398.521818 24.381 -1281.884170 -1289.364078 -1296.475637 -1193.921841 19351 gdb_19352 O=CC12OC1C1OC21 4.59667 1.825140 1.543370 2.7901 55.41 -0.2637 -0.0512 0.2125 781.6903 0.081404 -418.379152 -418.372851 -418.371907 -418.409735 23.478 -1223.933087 -1230.644923 -1237.163486 -1142.597253 19352 gdb_19353 CCC12CC1C1CC21 3.94538 1.618070 1.431430 0.3684 78.03 -0.2033 0.0844 0.2877 975.9720 0.177255 -311.802824 -311.795197 -311.794253 -311.834488 30.424 -1898.448158 -1911.438222 -1922.700754 -1765.074885 19353 gdb_19354 CCC12CC1C1CN21 3.86677 1.735240 1.503140 1.3059 74.80 -0.2165 0.0730 0.2896 928.8111 0.165547 -327.844122 -327.836614 -327.835670 -327.875732 29.555 -1775.758854 -1787.934411 -1798.603946 -1648.729069 19354 gdb_19355 CCC12CC1C1NC21 4.07137 1.622050 1.445790 1.6514 74.73 -0.2028 0.0793 0.2821 952.3681 0.165671 -327.842951 -327.835456 -327.834512 -327.874553 29.654 -1775.024041 -1787.207755 -1797.877291 -1647.989236 19355 gdb_19356 CCC12CC1C1OC21 4.14817 1.624720 1.452680 1.9395 70.66 -0.2257 0.0648 0.2906 933.4171 0.152991 -347.728005 -347.720603 -347.719659 -347.759589 28.885 -1715.165330 -1726.518850 -1736.595389 -1594.856794 19356 gdb_19357 CCC12CC1N1CC21 4.13499 1.609330 1.437170 1.6478 74.52 -0.2166 0.0704 0.2870 956.3616 0.165618 -327.841248 -327.833749 -327.832805 -327.872900 29.467 -1773.955393 -1786.136598 -1796.806133 -1646.951964 19357 gdb_19358 CCC12CN1C1CC21 3.86808 1.791350 1.537720 1.4815 74.18 -0.2156 0.0764 0.2920 912.9446 0.165499 -327.843055 -327.835561 -327.834617 -327.874645 29.584 -1775.089302 -1787.273644 -1797.943179 -1648.046967 19358 gdb_19359 CCC12NC1C1CC21 3.92170 1.703200 1.477350 1.8051 74.54 -0.2013 0.0820 0.2833 937.3907 0.165744 -327.844603 -327.837135 -327.836191 -327.876177 29.631 -1776.060686 -1788.261343 -1798.930879 -1649.008311 19359 gdb_19360 CCC12NC1C1NC21 4.21855 1.635320 1.463590 2.9083 71.49 -0.1971 0.0713 0.2684 930.0108 0.153791 -343.874711 -343.867297 -343.866353 -343.906291 29.012 -1646.349555 -1657.694918 -1667.771457 -1525.678319 19360 gdb_19361 CCC12NC1C1OC21 4.29983 1.639330 1.470670 3.4271 67.41 -0.2169 0.0578 0.2747 910.9626 0.141165 -363.759606 -363.752296 -363.751352 -363.791164 28.200 -1586.391070 -1596.913141 -1606.396685 -1472.443593 19361 gdb_19362 CCC12OC1C1CC21 4.07111 1.686820 1.480910 1.9156 70.58 -0.2258 0.0683 0.2941 924.5092 0.153006 -347.732178 -347.724775 -347.723831 -347.763797 28.940 -1717.783925 -1729.136818 -1739.213357 -1597.497352 19362 gdb_19363 CCC12OC1C1NC21 4.12220 1.699220 1.485690 3.3270 67.29 -0.2187 0.0603 0.2791 904.4341 0.141171 -363.761456 -363.754147 -363.753202 -363.793039 28.262 -1587.551962 -1598.074660 -1607.557576 -1473.620173 19363 gdb_19364 CCC12OC1C1OC21 4.41951 1.663370 1.494760 3.2199 63.61 -0.2471 0.0445 0.2917 888.5621 0.128516 -383.645648 -383.638442 -383.637498 -383.677172 27.459 -1527.152338 -1536.851117 -1545.741665 -1419.921090 19364 gdb_19365 COC12CC1C1CC21 4.18565 1.711560 1.519980 0.8729 71.14 -0.2092 0.0856 0.2948 903.2725 0.153102 -347.715000 -347.707601 -347.706656 -347.746473 28.961 -1707.004575 -1718.359978 -1728.435890 -1586.626386 19365 gdb_19366 COC12CC1C1NC21 4.33721 1.711180 1.535060 1.2058 67.85 -0.2086 0.0782 0.2869 880.6286 0.141594 -363.754553 -363.747293 -363.746349 -363.785969 28.147 -1583.220267 -1593.773714 -1603.257257 -1469.183684 19366 gdb_19367 COC12CC1C1OC21 4.42328 1.713400 1.542090 1.0672 63.80 -0.2317 0.0625 0.2942 862.0858 0.128908 -383.638918 -383.631752 -383.630808 -383.670299 27.388 -1522.929202 -1532.653082 -1541.543629 -1415.608221 19367 gdb_19368 COC12CC1N1CC21 4.41110 1.699590 1.525160 2.3806 67.76 -0.2205 0.0696 0.2900 884.2778 0.141355 -363.752570 -363.745267 -363.744323 -363.784085 28.045 -1581.975917 -1592.502380 -1601.985924 -1468.001457 19368 gdb_19369 OCC12CC1C1CC21 4.04060 1.622400 1.435800 1.4228 70.84 -0.2120 0.0733 0.2853 927.1220 0.154085 -347.724452 -347.717126 -347.716182 -347.755911 28.980 -1712.935790 -1724.337001 -1734.413541 -1592.548816 19369 gdb_19370 OCC12CC1C1CN21 3.84418 1.811140 1.526720 2.2995 67.48 -0.2270 0.0589 0.2859 870.4867 0.142536 -363.765256 -363.758123 -363.757179 -363.796666 27.922 -1589.936496 -1600.569636 -1610.053180 -1475.896148 19370 gdb_19371 OCC12CC1C1NC21 4.16379 1.631150 1.452700 1.4699 67.54 -0.2104 0.0702 0.2806 902.1528 0.142537 -363.764927 -363.757754 -363.756810 -363.796277 28.180 -1589.730046 -1600.338085 -1609.821629 -1475.652047 19371 gdb_19372 OCC12CC1C1OC21 4.23743 1.635970 1.459810 1.7528 63.54 -0.2345 0.0572 0.2917 883.0841 0.129824 -383.649568 -383.642488 -383.641544 -383.680888 27.418 -1529.612173 -1539.390019 -1548.280566 -1422.252914 19372 gdb_19373 OCC12CC1N1CC21 4.23774 1.613640 1.440720 1.9262 67.41 -0.2242 0.0619 0.2862 907.5725 0.142443 -363.762280 -363.755087 -363.754143 -363.793691 28.031 -1588.069029 -1598.664519 -1608.148062 -1474.029309 19373 gdb_19374 OCC12CN1C1CC21 3.95619 1.842380 1.586720 1.7170 66.91 -0.2256 0.0645 0.2901 852.6699 0.142572 -363.766442 -363.759390 -363.758446 -363.797604 27.872 -1590.680722 -1601.364690 -1610.848233 -1476.484751 19374 gdb_19375 OCC12NC1C1CC21 5.11926 1.554260 1.438410 2.3664 67.20 -0.2054 0.0579 0.2633 902.9757 0.142700 -363.766589 -363.759493 -363.758549 -363.797669 28.094 -1590.772966 -1601.429323 -1610.912867 -1476.525539 19375 gdb_19376 OCC12NC1C1NC21 4.30382 1.649870 1.471400 2.3863 64.35 -0.2061 0.0599 0.2660 879.6560 0.130632 -379.795519 -379.788437 -379.787493 -379.826843 27.509 -1460.322630 -1470.098592 -1478.989140 -1352.605690 19376 gdb_19377 OCC12NC1C1OC21 4.37943 1.656040 1.478100 2.9299 60.34 -0.2281 0.0481 0.2762 860.6939 0.117992 -399.680018 -399.673041 -399.672097 -399.711304 26.701 -1400.115651 -1409.068949 -1417.366501 -1299.112430 19377 gdb_19378 OCC12OC1C1CC21 4.15593 1.723570 1.500610 1.6060 63.87 -0.2268 0.0539 0.2807 871.4949 0.129477 -383.650441 -383.643227 -383.642283 -383.681912 27.685 -1530.159989 -1539.853748 -1548.744295 -1422.895483 19378 gdb_19379 OCC12OC1C1NC21 4.20390 1.740350 1.506500 2.7553 60.57 -0.2191 0.0492 0.2683 850.9864 0.117650 -399.680111 -399.672992 -399.672048 -399.711553 27.000 -1400.174009 -1409.038202 -1417.335753 -1299.268680 19379 gdb_19380 OCC12OC1C1OC21 4.53282 1.674060 1.502190 2.7885 56.46 -0.2560 0.0354 0.2913 839.6755 0.105355 -419.565732 -419.558859 -419.557914 -419.597053 25.927 -1340.671096 -1348.801103 -1356.505031 -1246.427402 19380 gdb_19381 N=C1N2CC2C11CO1 3.33507 2.298510 1.623440 3.3626 63.76 -0.2541 -0.0131 0.2410 786.2348 0.107314 -378.644354 -378.637828 -378.636883 -378.674955 24.920 -1365.807851 -1374.155604 -1381.859532 -1271.008184 19381 gdb_19382 O=C1C2CC2C11CC1 3.11560 2.286070 1.593610 3.2303 70.06 -0.2375 -0.0082 0.2293 828.7825 0.130803 -346.580429 -346.573599 -346.572655 -346.611304 26.585 -1622.902681 -1632.838031 -1641.728579 -1515.520204 19382 gdb_19383 O=C1C2CC2C11CN1 3.18131 2.320480 1.604060 2.5137 66.68 -0.2456 -0.0188 0.2268 805.1804 0.119716 -362.620953 -362.614312 -362.613368 -362.651661 25.583 -1499.727685 -1508.892454 -1517.190005 -1398.617787 19383 gdb_19384 O=C1C2CC2C11CO1 3.17678 2.324750 1.597070 3.8511 62.68 -0.2441 -0.0271 0.2170 794.4099 0.106664 -382.497026 -382.490447 -382.489502 -382.527745 25.003 -1434.233315 -1442.548437 -1450.252365 -1339.867884 19384 gdb_19385 O=C1C2CN2C11CC1 3.06952 2.428830 1.635580 2.1832 66.66 -0.2450 -0.0228 0.2221 797.8300 0.118923 -362.617329 -362.610660 -362.609716 -362.648028 25.732 -1497.453592 -1506.600791 -1514.898342 -1396.338047 19385 gdb_19386 O=C1C2NC2C11CC1 3.14594 2.303410 1.598220 3.6722 66.64 -0.2354 -0.0177 0.2176 810.7841 0.119063 -362.611384 -362.604629 -362.603685 -362.642252 25.937 -1493.723051 -1502.816284 -1511.113836 -1392.713555 19386 gdb_19387 O=C1C2NC2C11CN1 3.20593 2.340160 1.609110 2.5034 63.14 -0.2397 -0.0286 0.2110 787.1830 0.107891 -378.651282 -378.644697 -378.643753 -378.682010 24.983 -1370.155234 -1378.465963 -1386.170519 -1275.435260 19387 gdb_19388 O=C1C2NC2C11CO1 3.20308 2.346880 1.604370 3.7546 59.05 -0.2422 -0.0364 0.2057 775.6841 0.094887 -398.527128 -398.520615 -398.519671 -398.557841 24.396 -1304.518420 -1311.985777 -1319.097337 -1216.526598 19388 gdb_19389 O=C1C2OC2C11CC1 3.18697 2.309130 1.606880 2.9750 62.56 -0.2428 -0.0291 0.2136 792.9135 0.106320 -382.492216 -382.485556 -382.484612 -382.523055 25.170 -1431.214997 -1439.479291 -1447.183846 -1336.924867 19389 gdb_19390 O=C1C2OC2C11CN1 3.24271 2.349890 1.620050 1.3431 59.14 -0.2484 -0.0401 0.2083 768.9356 0.095139 -398.531513 -398.525027 -398.524083 -398.562211 24.198 -1307.270047 -1314.754347 -1321.865906 -1219.268812 19390 gdb_19391 O=C1C2OC2C11CO1 3.24861 2.357140 1.617950 2.4441 55.21 -0.2485 -0.0471 0.2015 756.6760 0.082179 -418.407361 -418.400957 -418.400013 -418.438033 23.577 -1241.634488 -1248.281691 -1254.800254 -1160.354502 19391 gdb_19392 O=C1N2CC2C11CC1 3.29834 2.257670 1.625280 4.0395 65.94 -0.2433 -0.0111 0.2322 804.5481 0.119267 -362.626051 -362.619355 -362.618411 -362.656834 25.659 -1502.926726 -1512.056982 -1520.354533 -1401.863891 19392 gdb_19393 O=C1N2CC2C11CN1 3.34094 2.297440 1.634380 3.2016 62.62 -0.2524 -0.0238 0.2286 781.8468 0.108024 -378.665285 -378.658752 -378.657808 -378.695937 24.732 -1378.942242 -1387.285602 -1394.990158 -1284.174578 19393 gdb_19394 O=C1N2CC2C11CO1 3.35832 2.297730 1.628090 4.3594 58.70 -0.2527 -0.0339 0.2188 770.2639 0.094994 -398.541014 -398.534561 -398.533617 -398.571643 24.109 -1313.232010 -1320.737018 -1327.848577 -1225.187477 19394 gdb_19395 CC1C2CC2C11CC1 2.91687 2.135860 1.588340 0.2964 78.70 -0.2407 0.0938 0.3345 906.3024 0.177427 -311.827687 -311.820102 -311.819158 -311.859015 30.431 -1914.049915 -1927.066334 -1938.328865 -1780.465799 19395 gdb_19396 CC1C2CC2C11CO1 2.98342 2.158790 1.586380 1.7179 71.28 -0.2490 0.0818 0.3308 871.6084 0.153491 -347.753041 -347.745705 -347.744761 -347.784261 28.767 -1730.875645 -1742.270581 -1752.347120 -1610.338696 19396 gdb_19397 CC1C2NC2C11CC1 3.01567 2.133450 1.605040 1.5898 75.51 -0.2229 0.0837 0.3066 884.1697 0.166020 -327.865274 -327.857824 -327.856880 -327.896521 29.631 -1789.031924 -1801.243877 -1811.913412 -1661.774354 19397 gdb_19398 CC1C2NC2C11CN1 3.04649 2.155690 1.609460 1.4121 71.71 -0.2253 0.0774 0.3027 862.8301 0.154818 -343.906911 -343.899616 -343.898672 -343.938073 28.709 -1666.555345 -1677.975381 -1688.051921 -1545.621810 19398 gdb_19399 CC1C2NC2C11CO1 3.07667 2.161960 1.605260 1.5821 67.95 -0.2345 0.0698 0.3043 848.7743 0.142004 -363.789780 -363.782561 -363.781617 -363.820943 28.014 -1605.325527 -1615.904701 -1625.388245 -1491.130184 19399 gdb_19400 CC1C2OC2C11CC1 3.07245 2.138210 1.615390 1.7846 71.44 -0.2480 0.0922 0.3402 865.1740 0.153227 -347.749538 -347.742163 -347.741219 -347.780801 28.885 -1728.677481 -1740.047944 -1750.124484 -1608.167515 19400 gdb_19401 CC1C2OC2C11CN1 3.10089 2.161620 1.619750 1.9261 67.66 -0.2418 0.0748 0.3166 844.0320 0.142059 -363.790210 -363.783005 -363.782060 -363.821364 27.936 -1605.595356 -1616.183315 -1625.666231 -1491.394365 19401 gdb_19402 CC1C2OC2C11CO1 3.13098 2.168810 1.616490 0.6478 63.98 -0.2523 0.0730 0.3253 829.7886 0.129215 -383.672561 -383.665428 -383.664484 -383.703721 27.245 -1544.040488 -1553.785075 -1562.675623 -1436.580827 19402 gdb_19403 CC1N2CC2C11CC1 3.08832 2.109780 1.606730 1.5378 75.03 -0.2228 0.0870 0.3099 882.7706 0.165794 -327.865775 -327.858304 -327.857360 -327.897036 29.583 -1789.346306 -1801.545081 -1812.214617 -1662.097521 19403 gdb_19404 CC1N2CC2C11CN1 3.12389 2.130420 1.610090 2.0919 71.40 -0.2299 0.0719 0.3018 861.7236 0.154619 -343.907065 -343.899771 -343.898826 -343.938202 28.628 -1666.651981 -1678.072645 -1688.148557 -1545.702759 19404 gdb_19405 CC1N2CC2C11CO1 3.16412 2.132650 1.604390 2.3386 67.75 -0.2339 0.0761 0.3100 848.1416 0.141762 -363.789825 -363.782599 -363.781655 -363.820974 27.941 -1605.353765 -1615.928546 -1625.412090 -1491.149637 19405 gdb_19406 OC1C2CC2C11CC1 2.99072 2.176870 1.622650 1.5903 71.49 -0.2485 0.0733 0.3217 857.5960 0.154160 -347.755743 -347.748434 -347.747490 -347.786889 29.072 -1732.571174 -1743.983053 -1754.059592 -1611.987790 19406 gdb_19407 OC1C2CC2C11CN1 3.01467 2.198990 1.624190 1.3954 67.85 -0.2389 0.0667 0.3056 837.3044 0.143026 -363.797106 -363.789970 -363.789026 -363.828144 28.103 -1609.922658 -1620.553915 -1630.037459 -1495.648876 19407 gdb_19408 OC1C2CC2C11CO1 3.05625 2.189910 1.614220 2.7089 64.07 -0.2462 0.0607 0.3070 825.3438 0.130134 -383.678659 -383.671595 -383.670651 -383.709680 27.453 -1547.867038 -1557.654923 -1566.545471 -1440.320153 19408 gdb_19409 OC1C2CN2C11CC1 3.02994 2.286430 1.690910 1.9302 68.29 -0.2374 0.0636 0.3011 821.4721 0.142167 -363.792648 -363.785416 -363.784471 -363.823745 28.314 -1607.125223 -1617.696239 -1627.179155 -1492.888464 19409 gdb_19410 OC1C2NC2C11CC1 3.19401 2.142180 1.653020 2.5706 68.20 -0.2343 0.0742 0.3085 832.2874 0.143018 -363.794895 -363.787893 -363.786949 -363.825828 27.886 -1608.535235 -1619.250579 -1628.734122 -1494.195565 19410 gdb_19411 OC1C2NC2C11CN1 3.21382 2.166010 1.655080 1.6500 64.40 -0.2311 0.0675 0.2986 811.8325 0.131800 -379.835672 -379.828813 -379.827869 -379.866538 26.985 -1485.518998 -1495.434896 -1504.325443 -1377.514659 19411 gdb_19412 OC1C2NC2C11CO1 3.25839 2.161490 1.646930 2.7679 60.62 -0.2398 0.0584 0.2982 798.9256 0.118928 -399.716880 -399.710097 -399.709153 -399.747729 26.328 -1423.246888 -1432.321923 -1440.619474 -1321.969445 19412 gdb_19413 OC1C2OC2C11CC1 3.22512 2.156390 1.659950 1.8872 64.23 -0.2491 0.0795 0.3286 814.9198 0.130202 -383.676922 -383.669976 -383.669032 -383.707878 27.195 -1546.777055 -1556.638986 -1565.529533 -1439.189381 19413 gdb_19414 OC1C2OC2C11CN1 3.23894 2.182470 1.661650 0.6668 60.48 -0.2420 0.0726 0.3146 794.7257 0.118963 -399.716807 -399.710007 -399.709063 -399.747688 26.291 -1423.201080 -1432.265447 -1440.562999 -1321.943717 19414 gdb_19415 OC1C2OC2C11CO1 3.28184 2.179100 1.654740 1.1626 56.79 -0.2475 0.0611 0.3086 781.6379 0.106086 -419.597503 -419.590784 -419.589839 -419.628365 25.623 -1360.607684 -1368.834327 -1376.538255 -1266.075964 19415 gdb_19416 C1CC11C=CC2CC12 4.02565 1.975280 1.614630 0.2394 77.76 -0.2137 0.0223 0.2360 850.1139 0.155635 -310.652374 -310.645811 -310.644866 -310.682678 27.238 -1804.382049 -1816.262677 -1826.338589 -1683.526326 19416 gdb_19417 C1CC11C=CC2NC12 4.10094 2.001900 1.627670 1.4807 74.22 -0.2226 0.0149 0.2376 828.5100 0.144224 -326.690040 -326.683606 -326.682662 -326.720275 26.411 -1679.413632 -1690.486028 -1699.969572 -1564.891984 19417 gdb_19418 C1CC11C=CC2OC12 4.18061 2.013520 1.641600 1.9343 70.06 -0.2353 0.0013 0.2366 809.0150 0.131495 -346.574239 -346.567894 -346.566950 -346.604452 25.643 -1619.018401 -1629.258093 -1638.148640 -1511.220512 19418 gdb_19419 C1NC11C=CC2CC12 4.09783 1.993800 1.622210 1.7326 73.82 -0.2226 0.0143 0.2369 827.8433 0.144452 -326.693125 -326.686734 -326.685790 -326.723314 26.274 -1681.349497 -1692.448876 -1701.932420 -1566.798984 19419 gdb_19420 C1NC11C=CC2NC12 4.17126 2.021910 1.635060 2.1100 70.33 -0.2309 0.0068 0.2377 806.3221 0.133011 -342.730051 -342.723788 -342.722844 -342.760167 25.457 -1555.916723 -1566.207243 -1575.097791 -1447.697776 19420 gdb_19421 C1NC11C=CC2OC12 4.24946 2.035740 1.649220 0.9147 66.20 -0.2448 -0.0075 0.2374 786.8191 0.120244 -362.613404 -362.607228 -362.606283 -362.643497 24.703 -1494.990619 -1504.447180 -1512.744104 -1393.494804 19421 gdb_19422 C1OC11C=CC2CC12 4.18043 2.003400 1.627850 1.9209 70.18 -0.2375 0.0028 0.2402 810.4823 0.131718 -346.577786 -346.571504 -346.570560 -346.607913 25.512 -1621.244175 -1631.523400 -1640.413948 -1513.392321 19422 gdb_19423 C1OC11C=CC2NC12 4.25016 2.032820 1.640860 1.4103 66.58 -0.2429 -0.0044 0.2385 788.9177 0.120280 -362.614242 -362.608084 -362.607139 -362.644302 24.704 -1495.516472 -1504.984328 -1513.281252 -1393.999948 19423 gdb_19424 C1OC11C=CC2OC12 4.32658 2.046690 1.654630 0.8180 62.41 -0.2521 -0.0188 0.2332 769.6951 0.107514 -382.496151 -382.490079 -382.489135 -382.526188 23.957 -1433.684245 -1442.317514 -1450.022069 -1338.890853 19424 gdb_19425 C1CC11CCC2CC12 3.71296 1.894810 1.581090 0.1893 78.21 -0.2417 0.0896 0.3313 897.3689 0.179639 -311.859570 -311.852681 -311.851737 -311.890231 28.631 -1934.056784 -1947.509950 -1958.772481 -1800.054120 19425 gdb_19426 C1CC11CCC2OC12 3.89233 1.918220 1.608790 1.8271 71.01 -0.2550 0.0936 0.3486 855.7473 0.155470 -347.787190 -347.780484 -347.779539 -347.817803 27.083 -1752.304450 -1764.094716 -1774.170628 -1631.386603 19426 gdb_19427 C1C2N1CCC21CC1 3.90145 1.900030 1.605360 1.4827 74.60 -0.2245 0.0894 0.3139 871.5542 0.167972 -327.895642 -327.888884 -327.887940 -327.926227 27.704 -1808.088117 -1820.734306 -1831.403842 -1680.415136 19427 gdb_19428 C1CC11COC2CC12 3.90889 1.926370 1.608610 1.3945 70.91 -0.2254 0.0883 0.3137 853.8872 0.155251 -347.773270 -347.766527 -347.765583 -347.803940 27.256 -1743.569525 -1755.336573 -1765.413113 -1622.687446 19428 gdb_19429 C1CC11OCC2CC12 3.95112 1.978220 1.660890 1.4522 71.68 -0.2275 0.0858 0.3133 841.5926 0.155285 -347.781364 -347.774691 -347.773747 -347.811867 27.216 -1748.648582 -1760.459557 -1770.536096 -1627.661710 19429 gdb_19430 C1CC11OCC2NC12 4.03020 1.993240 1.659210 2.7173 68.56 -0.2247 0.0732 0.2979 824.2063 0.143711 -363.819107 -363.812515 -363.811571 -363.849642 26.465 -1623.728483 -1634.701106 -1644.184649 -1509.139065 19430 gdb_19431 C1CC11OCC2OC12 4.10598 2.004360 1.671960 2.1625 64.68 -0.2360 0.0869 0.3229 805.1406 0.130942 -383.703077 -383.696579 -383.695635 -383.733575 25.678 -1563.189552 -1573.332608 -1582.223155 -1455.314480 19431 gdb_19432 C1NC11CCC2NC12 3.89098 1.931650 1.611570 2.1542 71.49 -0.2341 0.0739 0.3080 850.4145 0.157023 -343.943773 -343.937143 -343.936198 -343.974302 26.940 -1689.686582 -1701.523911 -1711.599823 -1568.355834 19432 gdb_19433 C1NC11CCC2OC12 3.96367 1.941440 1.622260 1.0312 67.62 -0.2458 0.0782 0.3240 831.7530 0.144227 -363.828509 -363.821951 -363.821007 -363.859049 26.171 -1629.628323 -1640.622281 -1650.105824 -1515.042042 19433 gdb_19434 C1NC11CCN2CC12 3.98207 1.922190 1.619430 1.6600 71.18 -0.2296 0.0780 0.3076 847.3374 0.156781 -343.937749 -343.931154 -343.930210 -343.968226 26.776 -1685.906467 -1697.765760 -1707.842300 -1564.543089 19434 gdb_19435 C1NC11COC2CC12 3.99201 1.945180 1.618300 2.4249 67.41 -0.2314 0.0734 0.3048 830.9850 0.144023 -363.814967 -363.808377 -363.807433 -363.845542 26.358 -1621.130596 -1632.104473 -1641.588017 -1506.566278 19435 gdb_19436 C1C2CCC3(CO3)C12 3.84759 1.926470 1.590590 1.9854 70.76 -0.2516 0.0810 0.3326 857.1083 0.155741 -347.785513 -347.778874 -347.777930 -347.816066 26.943 -1751.252117 -1763.084427 -1773.160966 -1630.296620 19436 gdb_19437 C1OC11CCC2NC12 3.95855 1.945630 1.617740 1.3353 67.52 -0.2387 0.0725 0.3112 832.5763 0.144184 -363.827551 -363.820998 -363.820053 -363.858064 26.258 -1629.027169 -1640.024264 -1649.507180 -1514.423946 19437 gdb_19438 C1OC11CCC2OC12 4.03232 1.955650 1.628850 0.6416 63.67 -0.2576 0.0751 0.3327 813.9176 0.131370 -383.711322 -383.704841 -383.703897 -383.741849 25.494 -1568.363364 -1578.517087 -1587.407635 -1460.506490 19438 gdb_19439 C1OC11CCN2CC12 4.05521 1.934680 1.623680 2.4824 67.35 -0.2362 0.0782 0.3144 830.0735 0.143875 -363.820964 -363.814445 -363.813501 -363.851417 26.116 -1624.893767 -1635.912198 -1645.395741 -1510.252893 19439 gdb_19440 C1OC11COC2CC12 4.06641 1.958460 1.623810 2.1561 63.65 -0.2340 0.0786 0.3126 813.3726 0.131126 -383.698330 -383.691816 -383.690872 -383.728886 25.675 -1560.210767 -1570.343783 -1579.234330 -1452.372091 19440 gdb_19441 C1CC12CCC23CC3 2.99704 2.048000 1.544640 0.1826 79.05 -0.2426 0.0888 0.3314 920.2747 0.177302 -311.829815 -311.822167 -311.821223 -311.861890 30.342 -1915.385254 -1928.362140 -1939.624671 -1782.269887 19441 gdb_19442 C1CC11CCC11CO1 3.05629 2.121250 1.571920 1.7139 71.96 -0.2543 0.0707 0.3249 875.7252 0.153610 -347.757331 -347.749996 -347.749052 -347.788914 28.578 -1733.567659 -1744.963222 -1755.039762 -1613.258496 19442 gdb_19443 C1CC12COC23CC3 3.20269 2.027230 1.567870 1.6515 71.93 -0.2214 0.0752 0.2966 881.9769 0.153231 -347.749800 -347.742418 -347.741474 -347.781368 28.836 -1728.841888 -1740.207959 -1750.284498 -1608.523313 19443 gdb_19444 C1CC11OCC11CN1 3.23752 2.064840 1.580480 1.7831 68.37 -0.2279 0.0650 0.2929 857.3432 0.142054 -363.791552 -363.784344 -363.783400 -363.822971 27.898 -1606.437473 -1617.023550 -1626.507093 -1492.402772 19444 gdb_19445 C1CC11OCC11CO1 3.27664 2.085790 1.587780 1.5950 64.89 -0.2344 0.0698 0.3041 840.0658 0.129360 -383.674422 -383.667316 -383.666372 -383.705755 27.120 -1545.208282 -1554.969812 -1563.860360 -1437.857180 19445 gdb_19446 C1NC11CCC11CN1 3.06226 2.124390 1.568290 1.7594 72.00 -0.2345 0.0500 0.2845 871.8296 0.154868 -343.913929 -343.906599 -343.905655 -343.945872 28.490 -1670.959203 -1682.357277 -1692.433816 -1550.515753 19446 gdb_19447 C1NC11CCC11CO1 3.08219 2.182620 1.588250 2.3334 68.36 -0.2423 0.0582 0.3005 849.6590 0.142458 -363.799293 -363.792115 -363.791171 -363.830805 27.621 -1611.295020 -1621.899922 -1631.383465 -1497.318678 19447 gdb_19448 C1OC11CCC11CO1 3.17345 2.133830 1.570120 3.1722 64.86 -0.2587 0.0468 0.3056 842.5860 0.129292 -383.677803 -383.670608 -383.669663 -383.709920 27.012 -1547.329890 -1557.035572 -1565.925492 -1440.470755 19448 gdb_19449 C#CC1C2CC1C=C2 5.40146 1.577520 1.563010 0.4560 75.59 -0.2300 0.0008 0.2307 859.7653 0.131431 -309.397355 -309.390870 -309.389926 -309.427605 26.600 -1644.697951 -1654.850420 -1663.740967 -1537.179304 19449 gdb_19450 C#CC1C2OC1C=C2 5.78522 1.594340 1.580550 1.8236 68.08 -0.2435 -0.0151 0.2284 825.9121 0.106895 -345.311567 -345.305220 -345.304276 -345.341801 25.347 -1454.531977 -1462.993308 -1470.697863 -1360.118227 19450 gdb_19451 N#CC1C2CC1C=C2 5.40627 1.595760 1.580230 3.9934 69.71 -0.2495 -0.0176 0.2320 831.9814 0.121220 -325.505419 -325.499301 -325.498357 -325.535499 24.468 -1563.904913 -1573.398496 -1581.696048 -1462.656963 19451 gdb_19452 N#CC1C2NC1C=C2 5.61391 1.600980 1.585690 5.2730 66.26 -0.2403 -0.0288 0.2115 815.8969 0.109856 -341.541908 -341.535884 -341.534940 -341.571957 23.734 -1438.197917 -1446.861306 -1454.565862 -1343.307889 19452 gdb_19453 N#CC1C2OC1C=C2 5.80398 1.613260 1.597240 4.7383 62.26 -0.2628 -0.0345 0.2283 798.4045 0.096636 -361.418308 -361.412326 -361.411381 -361.448360 23.245 -1372.908743 -1380.709935 -1387.820867 -1284.758162 19453 gdb_19454 C#CC1C2CC1CC2 4.91710 1.533270 1.504640 0.7769 77.70 -0.2481 0.0542 0.3023 913.8482 0.155775 -310.627837 -310.621041 -310.620097 -310.658436 27.774 -1788.984861 -1800.719279 -1810.795819 -1668.314253 19454 gdb_19455 C#CC1C2CC1OC2 5.22701 1.547630 1.530860 1.2754 70.65 -0.2366 0.0452 0.2818 869.8481 0.131448 -346.543447 -346.536882 -346.535938 -346.573899 26.380 -1599.696144 -1609.797783 -1618.688331 -1492.048230 19455 gdb_19456 C#CC1C2CCC1O2 4.06744 1.814520 1.683990 1.2861 69.10 -0.2500 0.0351 0.2851 821.1841 0.131594 -346.549491 -346.542894 -346.541950 -346.580025 26.367 -1603.488808 -1613.570368 -1622.460915 -1495.892350 19456 gdb_19457 N#CC1C2CC1CC2 4.91718 1.550550 1.520590 4.2621 72.12 -0.2964 0.0344 0.3307 885.5284 0.145625 -326.736748 -326.730326 -326.729382 -326.767172 25.616 -1708.723322 -1719.803249 -1729.286792 -1594.320274 19457 gdb_19458 N#CC1C2CC1OC2 5.22609 1.565540 1.547650 3.2732 65.25 -0.2614 0.0244 0.2858 841.6941 0.121210 -362.651124 -362.644923 -362.643979 -362.681406 24.263 -1518.660259 -1528.101132 -1536.398683 -1417.283042 19458 gdb_19459 N#CC1C2CCC1N2 4.00343 1.827700 1.699230 3.0246 67.95 -0.2530 0.0180 0.2710 811.7120 0.134259 -342.773361 -342.767040 -342.766096 -342.803771 24.918 -1583.094138 -1593.348262 -1602.238810 -1475.059678 19459 gdb_19460 N#CC1C2CCC1O2 4.06767 1.840170 1.707150 2.2476 63.87 -0.2713 0.0130 0.2844 794.3989 0.121262 -362.656211 -362.649952 -362.649008 -362.686603 24.334 -1521.852397 -1531.256874 -1539.554426 -1420.544207 19460 gdb_19461 N#CC1C2CN1CC2 5.10089 1.597740 1.557890 4.6812 68.51 -0.2525 0.0158 0.2682 854.5103 0.133904 -342.759765 -342.753506 -342.752562 -342.790037 24.785 -1574.562526 -1584.855556 -1593.746103 -1466.441470 19461 gdb_19462 O=CC1C2CC1C=C2 5.05126 1.649660 1.606140 2.4093 69.11 -0.2302 -0.0297 0.2006 834.6455 0.131362 -346.572621 -346.566162 -346.565218 -346.603286 25.340 -1618.003091 -1628.171247 -1637.061794 -1510.488837 19462 gdb_19463 O=CC1C2OC1C=C2 5.30569 1.521220 1.497250 2.7196 61.90 -0.2422 -0.0437 0.1984 850.3597 0.107117 -382.489360 -382.483051 -382.482107 -382.520033 24.154 -1429.422831 -1437.907381 -1445.611936 -1335.028535 19463 gdb_19464 O=CN1C2CC1C=C2 4.94308 1.676270 1.632330 4.0817 66.85 -0.2350 -0.0113 0.2237 819.9304 0.120118 -362.628797 -362.622527 -362.621582 -362.659313 24.428 -1504.649865 -1514.047440 -1522.344364 -1403.419486 19464 gdb_19465 O=CC1C2CC1CC2 4.62548 1.601350 1.554990 2.5575 71.82 -0.2476 -0.0223 0.2253 886.7945 0.155820 -347.804143 -347.797385 -347.796441 -347.835157 26.456 -1762.942610 -1774.700246 -1784.776786 -1642.276394 19465 gdb_19466 O=CC1C2CC1OC2 4.89011 1.620560 1.592390 2.2549 65.08 -0.2453 -0.0328 0.2124 840.8337 0.131521 -383.718936 -383.712338 -383.711393 -383.750091 25.092 -1573.141218 -1583.221522 -1592.111442 -1465.678419 19466 gdb_19467 O=CC1C2CCC1O2 3.81710 1.912220 1.755770 1.3726 63.69 -0.2469 -0.0360 0.2108 795.6165 0.131547 -383.722898 -383.716271 -383.715326 -383.754097 25.182 -1575.627408 -1585.689515 -1594.579435 -1468.192220 19467 gdb_19468 O=CN1C2CC1CC2 3.87939 1.827970 1.751170 3.8059 68.69 -0.2395 0.0160 0.2556 824.4635 0.144798 -363.866902 -363.860365 -363.859420 -363.897659 25.509 -1653.720276 -1664.727411 -1674.210327 -1539.270164 19468 gdb_19469 CCC1C2CC1C=C2 4.41905 1.482950 1.422660 0.2914 79.02 -0.2208 0.0198 0.2407 989.8970 0.178716 -311.837151 -311.829890 -311.828946 -311.868524 29.216 -1919.988660 -1933.208392 -1944.470923 -1786.432782 19469 gdb_19470 CCC1C2OC1C=C2 4.73150 1.500700 1.438900 1.7558 71.30 -0.2339 0.0026 0.2365 951.3847 0.154349 -347.756193 -347.749094 -347.748150 -347.787477 27.915 -1732.853553 -1744.397209 -1754.473748 -1612.356765 19470 gdb_19471 COC1C2CC1C=C2 4.66167 1.580320 1.530230 1.0270 72.75 -0.2246 0.0169 0.2415 910.7861 0.154786 -347.757388 -347.750351 -347.749407 -347.788581 27.563 -1733.603427 -1745.185988 -1755.262527 -1613.049535 19471 gdb_19472 COC1C2NC1C=C2 4.76735 1.579470 1.531310 2.0064 69.32 -0.2155 0.0057 0.2212 896.9975 0.143403 -363.792857 -363.785903 -363.784959 -363.824110 26.798 -1607.256372 -1618.001836 -1627.485380 -1493.117505 19472 gdb_19473 COC1C2OC1C=C2 4.92869 1.585540 1.537040 2.6446 65.30 -0.2381 0.0006 0.2387 880.1394 0.130273 -383.670773 -383.663867 -383.662923 -383.702042 26.275 -1542.918502 -1552.805533 -1561.696081 -1435.527239 19473 gdb_19474 OCC1C2CC1C=C2 4.54586 1.507790 1.444670 1.4313 71.99 -0.2223 0.0180 0.2402 931.6166 0.155267 -347.756819 -347.749765 -347.748820 -347.788123 27.905 -1733.246374 -1744.818267 -1754.894179 -1612.762136 19474 gdb_19475 OCC1C2OC1C=C2 4.86615 1.533470 1.466020 1.4295 64.14 -0.2346 0.0004 0.2350 890.7261 0.130930 -383.676093 -383.669197 -383.668253 -383.707268 26.633 -1546.256850 -1556.150156 -1565.040704 -1438.806601 19475 gdb_19476 CCC1C2CC1CC2 4.09404 1.437350 1.375810 0.1116 81.42 -0.2792 0.0896 0.3688 1046.8137 0.203024 -313.067433 -313.059861 -313.058916 -313.099190 30.360 -2064.150067 -2078.951750 -2091.399646 -1917.464191 19476 gdb_19477 CCC1C2CC1OC2 4.32417 1.444380 1.390390 1.7326 74.21 -0.2320 0.0890 0.3210 1003.7346 0.178861 -348.983137 -348.975803 -348.974859 -349.014715 28.943 -1874.920336 -1888.093632 -1899.356164 -1741.237074 19477 gdb_19478 CCC1C2CCC1O2 3.78396 1.560400 1.507730 1.8110 73.47 -0.2406 0.0815 0.3221 966.2494 0.178959 -348.989956 -348.982569 -348.981625 -349.021717 28.988 -1879.199320 -1892.339358 -1903.601890 -1745.630892 19478 gdb_19479 COC1C2CC1CC2 4.32721 1.533290 1.475170 1.0063 74.73 -0.2431 0.0913 0.3345 965.0309 0.179137 -348.984257 -348.976936 -348.975992 -349.015697 28.733 -1875.623146 -1888.804600 -1900.067132 -1741.853287 19479 gdb_19480 COC1C2CC1OC2 4.55907 1.550780 1.495380 0.9742 67.63 -0.2273 0.0837 0.3110 921.7802 0.154866 -384.899054 -384.891937 -384.890993 -384.930425 27.349 -1685.824264 -1697.355997 -1707.432536 -1565.126045 19480 gdb_19481 COC1C2CCC1O2 3.90598 1.700460 1.622830 1.7461 67.09 -0.2443 0.0784 0.3226 886.4823 0.154921 -384.909292 -384.902074 -384.901130 -384.940961 27.393 -1692.248701 -1703.717055 -1713.793595 -1571.737480 19481 gdb_19482 OCC1C2CC1CC2 4.19864 1.464150 1.398210 1.3302 74.48 -0.2606 0.0780 0.3387 986.3883 0.179649 -348.987751 -348.980403 -348.979459 -349.019347 29.051 -1877.815662 -1890.980174 -1902.242705 -1744.143695 19482 gdb_19483 OCC1C2CC1OC2 4.44367 1.473950 1.415530 2.2923 67.39 -0.2351 0.0717 0.3068 942.1214 0.155408 -384.903149 -384.896026 -384.895082 -384.934651 27.643 -1688.393913 -1699.921881 -1709.998421 -1567.777898 19483 gdb_19484 OCC1C2CCC1O2 3.85567 1.590640 1.536210 2.8257 66.57 -0.2423 0.0668 0.3091 907.9301 0.155505 -384.909040 -384.901873 -384.900929 -384.940701 27.693 -1692.090569 -1703.590926 -1713.667466 -1571.574328 19484 gdb_19485 C#CC1C2C=CCN12 3.53871 2.040380 1.866480 1.3217 71.43 -0.2191 0.0047 0.2238 777.4203 0.119263 -325.466228 -325.459552 -325.458608 -325.496790 26.279 -1539.312207 -1548.455641 -1556.753193 -1438.366717 19485 gdb_19486 C#CC1C2CC=CC12 3.42131 1.968300 1.808840 0.8054 74.69 -0.2249 0.0158 0.2407 810.9988 0.131136 -309.431332 -309.424496 -309.423552 -309.462065 27.189 -1666.018825 -1675.951037 -1684.841585 -1558.803265 19486 gdb_19487 C#CC1C2CN=CN12 3.67402 2.066600 1.866180 1.6777 66.98 -0.2399 -0.0090 0.2309 756.4484 0.107994 -341.525900 -341.519338 -341.518394 -341.556483 25.159 -1428.152753 -1436.478543 -1444.183098 -1333.597815 19487 gdb_19488 C#CC1C2OC=NC12 3.79182 2.056840 1.896760 1.4766 62.77 -0.2375 0.0067 0.2442 738.0050 0.096060 -361.415872 -361.409531 -361.408586 -361.446309 24.264 -1371.380131 -1378.956048 -1386.066980 -1283.471141 19488 gdb_19489 N#CC1C2C=CCN12 3.54953 2.083370 1.907160 3.0337 66.10 -0.2432 -0.0127 0.2306 749.4466 0.108973 -341.572882 -341.566559 -341.565615 -341.603295 24.187 -1457.634381 -1466.110145 -1473.814701 -1362.972766 19489 gdb_19490 N#CC1C2CC=CC12 3.44088 2.003130 1.843790 4.1195 69.34 -0.2472 -0.0003 0.2470 783.2311 0.120975 -325.540069 -325.533613 -325.532669 -325.570637 25.003 -1585.648100 -1594.929585 -1603.227137 -1484.706374 19490 gdb_19491 N#CC1C2CN=CN12 3.70865 2.087740 1.892280 3.7365 61.83 -0.2661 -0.0275 0.2387 732.4310 0.097593 -357.629807 -357.623593 -357.622648 -357.660236 23.123 -1344.751159 -1352.406142 -1359.517074 -1256.476958 19491 gdb_19492 N#CC1C2OC=NC12 3.82339 2.085600 1.928380 4.3502 57.61 -0.2686 -0.0118 0.2568 712.3769 0.085793 -377.522049 -377.516079 -377.515135 -377.552313 22.130 -1289.402983 -1296.322525 -1302.841088 -1207.762807 19492 gdb_19493 C#CC1C2CCCC12 3.18408 1.888690 1.738670 0.8859 76.76 -0.2384 0.0491 0.2875 863.4420 0.155356 -310.640395 -310.633145 -310.632200 -310.671627 28.663 -1796.865119 -1808.314648 -1818.390560 -1676.591724 19493 gdb_19494 C#CC1C2CCCN12 3.26970 1.967610 1.797580 1.3758 73.28 -0.2251 0.0326 0.2577 827.6888 0.143496 -326.675969 -326.668838 -326.667894 -326.707104 27.814 -1670.583953 -1681.218975 -1690.702519 -1556.627063 19494 gdb_19495 C#CC1C2CCOC12 3.36022 1.930550 1.780130 1.5777 69.75 -0.2251 0.0449 0.2700 818.0226 0.131110 -346.555440 -346.548359 -346.547415 -346.586679 27.174 -1607.221859 -1616.999704 -1625.890252 -1500.067795 19495 gdb_19496 C#CC1C2COCC12 3.37843 1.973680 1.792530 1.9150 70.10 -0.2409 0.0494 0.2904 810.9270 0.131140 -346.558255 -346.551216 -346.550272 -346.589385 27.007 -1608.988297 -1618.792497 -1627.683045 -1501.765834 19496 gdb_19497 C#CC1C2OCOC12 3.59332 1.954510 1.803960 0.9236 62.91 -0.2343 0.0407 0.2749 777.8007 0.106759 -382.471591 -382.464701 -382.463757 -382.502774 25.697 -1418.272624 -1426.392590 -1434.097146 -1324.198357 19497 gdb_19498 N#CC1C2CCCC12 3.19757 1.928810 1.774850 4.1898 71.30 -0.2816 0.0311 0.3128 833.6585 0.145219 -326.749513 -326.742658 -326.741714 -326.780540 26.474 -1716.733475 -1727.541690 -1737.025233 -1602.708814 19498 gdb_19499 N#CC1C2CCCN12 3.28139 2.011260 1.835840 3.1795 67.88 -0.2519 0.0112 0.2630 798.6410 0.133259 -342.782939 -342.776188 -342.775244 -342.813869 25.699 -1589.104419 -1599.088715 -1607.979262 -1481.396264 19499 gdb_19500 N#CC1C2CCOC12 3.37503 1.970440 1.817200 4.3095 64.38 -0.2504 0.0257 0.2761 788.9711 0.120900 -362.663663 -362.656956 -362.656012 -362.694734 25.029 -1526.528594 -1535.651947 -1543.949499 -1425.646482 19500 gdb_19501 N#CC1C2COCC12 3.41847 2.002160 1.823080 5.1981 64.84 -0.2643 0.0291 0.2934 783.8246 0.121023 -362.666132 -362.659522 -362.658577 -362.696985 24.816 -1528.077914 -1537.262136 -1545.559060 -1427.059005 19501 gdb_19502 N#CC1C2OCOC12 3.60509 1.997940 1.844040 4.1318 57.63 -0.2572 0.0204 0.2775 748.6622 0.096467 -398.578605 -398.572053 -398.571109 -398.609700 23.595 -1336.820701 -1344.263585 -1351.375144 -1249.068587 19502 gdb_19503 O=CC1C2C=CCN12 3.31993 2.279710 1.990280 1.6918 67.22 -0.2306 -0.0314 0.1992 740.9412 0.119534 -362.643114 -362.636588 -362.635644 -362.673647 24.968 -1513.633912 -1522.870844 -1531.168396 -1412.414200 19503 gdb_19504 O=CC1C2CC=CC12 3.95205 1.569720 1.554870 3.4128 70.36 -0.2297 -0.0183 0.2114 884.8361 0.131442 -346.609145 -346.602363 -346.601418 -346.640228 26.001 -1640.922230 -1650.887700 -1659.777620 -1533.670274 19504 gdb_19505 O=CC1C2CN=CN12 3.53011 2.221410 1.924490 3.5417 62.31 -0.2455 -0.0443 0.2012 733.4741 0.107882 -378.699889 -378.693301 -378.692357 -378.730986 23.975 -1400.656564 -1408.965410 -1416.669966 -1306.168141 19505 gdb_19506 O=CC1C2OC=NC12 4.39677 1.630460 1.616450 2.9614 58.39 -0.2495 -0.0288 0.2207 810.3934 0.096183 -398.593418 -398.587065 -398.586121 -398.624344 23.173 -1346.115992 -1353.683750 -1360.795310 -1258.257829 19506 gdb_19507 O=CN1C2CC=CC12 3.66206 1.962140 1.800530 3.6278 66.19 -0.2480 -0.0086 0.2394 785.9064 0.119995 -362.662046 -362.655487 -362.654543 -362.692870 24.811 -1525.513912 -1534.730137 -1543.027688 -1424.476805 19507 gdb_19508 O=CC1C2CCCC12 3.61482 1.509550 1.491040 3.5826 72.35 -0.2397 -0.0168 0.2229 944.4666 0.155533 -347.816149 -347.808870 -347.807926 -347.847920 27.523 -1770.476483 -1781.907187 -1791.983726 -1650.285292 19508 gdb_19509 O=CC1C2CCCN12 3.70745 1.572730 1.545740 3.4157 69.30 -0.2410 -0.0316 0.2094 905.0202 0.143576 -363.850222 -363.843082 -363.842138 -363.881840 26.735 -1643.253426 -1653.882173 -1663.365717 -1529.343599 19509 gdb_19510 O=CC1C2CCOC12 3.83729 1.545900 1.525820 3.7358 65.42 -0.2387 -0.0203 0.2184 895.3057 0.131124 -383.732059 -383.724900 -383.723956 -383.763983 26.077 -1581.376018 -1591.104290 -1599.994838 -1474.395774 19510 gdb_19511 O=CC1C2COCC12 3.81697 1.601580 1.554530 3.7377 65.24 -0.2401 -0.0198 0.2203 878.6883 0.131631 -383.737173 -383.730284 -383.729340 -383.768451 25.775 -1584.585099 -1594.482799 -1603.373346 -1477.199484 19511 gdb_19512 O=CC1C2OCOC12 4.34552 1.544130 1.541340 3.6845 58.27 -0.2417 -0.0233 0.2185 854.0414 0.106934 -419.650977 -419.644186 -419.643241 -419.682431 24.477 -1394.163101 -1402.344563 -1410.048491 -1300.002865 19512 gdb_19513 O=CN1C2CCCC12 3.36531 1.933860 1.788680 3.6536 68.30 -0.2469 0.0094 0.2563 822.7977 0.144222 -363.875812 -363.868881 -363.867937 -363.906966 26.278 -1659.311381 -1670.071278 -1679.554821 -1545.110391 19513 gdb_19514 O=CN1C2COCC12 3.56985 2.034900 1.870830 3.9799 61.67 -0.2515 0.0058 0.2574 765.9004 0.120191 -399.791924 -399.785308 -399.784363 -399.822800 24.518 -1470.337673 -1479.517502 -1487.814426 -1369.077173 19514 gdb_19515 CCC1C2CC=CC12 3.60480 1.587420 1.504990 0.1944 79.18 -0.2224 0.0231 0.2455 973.5369 0.178604 -311.871717 -311.864125 -311.863180 -311.903602 29.715 -1941.679136 -1954.691163 -1965.953067 -1808.444542 19515 gdb_19516 CCC1C2OC=NC12 3.87220 1.708280 1.608340 1.5030 66.89 -0.2400 0.0154 0.2554 880.7476 0.143566 -363.859043 -363.851897 -363.850953 -363.890857 26.862 -1648.788683 -1659.413665 -1668.897209 -1535.001848 19516 gdb_19517 CNC1C2OC=NC12 3.73331 1.920130 1.779530 1.4476 63.40 -0.2114 0.0093 0.2208 808.4981 0.132342 -379.894299 -379.887307 -379.886363 -379.925562 26.231 -1522.307969 -1532.140407 -1541.030955 -1414.552751 19517 gdb_19518 COC1C2CC=CC12 3.54053 1.834930 1.719350 0.8756 72.61 -0.2174 0.0247 0.2421 866.1315 0.154624 -347.786203 -347.778880 -347.777935 -347.817719 28.025 -1751.685098 -1763.088192 -1773.164104 -1631.333892 19518 gdb_19519 COC1C2OC=NC12 3.86467 1.955170 1.822770 1.3761 60.41 -0.2373 0.0158 0.2531 783.0043 0.119651 -399.770707 -399.763892 -399.762948 -399.801840 25.135 -1457.023815 -1466.078770 -1474.376321 -1355.924585 19519 gdb_19520 OCC1C2C=CCN12 3.62534 1.796020 1.657500 1.2807 68.57 -0.2168 0.0096 0.2264 851.2321 0.143747 -363.828063 -363.821000 -363.820056 -363.859248 27.382 -1629.348454 -1640.025519 -1649.509063 -1515.166916 19520 gdb_19521 OCC1C2CC=CC12 3.66006 1.607550 1.519710 1.7476 71.75 -0.2309 0.0144 0.2454 918.8538 0.155432 -347.792821 -347.785514 -347.784570 -347.824483 28.362 -1755.837953 -1767.251087 -1777.327626 -1635.578363 19521 gdb_19522 OCC1C2OC=NC12 3.80166 1.850300 1.702070 1.4609 59.35 -0.2482 0.0053 0.2535 802.2190 0.120453 -399.779548 -399.772747 -399.771803 -399.811312 25.352 -1462.571622 -1471.635362 -1479.932913 -1361.868350 19522 gdb_19523 CCC1C2CCCC12 3.32802 1.513690 1.441200 0.1490 80.98 -0.2555 0.0796 0.3351 1037.7346 0.202593 -313.076844 -313.068708 -313.067764 -313.109527 31.304 -2070.055555 -2084.503322 -2096.951845 -1923.950752 19523 gdb_19524 CCC1C2CCOC12 3.70892 1.533660 1.438160 1.4218 74.28 -0.2319 0.0863 0.3182 995.5610 0.178452 -348.995266 -348.987409 -348.986465 -349.027805 29.687 -1882.531393 -1895.376502 -1906.639033 -1749.451166 19524 gdb_19525 CCC1C2COCC12 3.49676 1.587100 1.512030 1.4649 74.22 -0.2431 0.0813 0.3244 971.3201 0.178836 -348.999558 -348.991829 -348.990885 -349.031608 29.503 -1885.224661 -1898.150092 -1909.412623 -1751.837583 19525 gdb_19526 CCC1C2OCOC12 3.80570 1.631800 1.522510 1.0640 67.08 -0.2456 0.0889 0.3345 925.9872 0.154315 -384.915856 -384.908292 -384.907348 -384.948245 28.063 -1696.367670 -1707.618906 -1717.695446 -1576.308256 19526 gdb_19527 CCN1C2COCC12 3.62228 1.658590 1.580580 0.6698 71.34 -0.2207 0.0873 0.3080 926.8253 0.166646 -365.034812 -365.027189 -365.026244 -365.066855 28.740 -1758.742692 -1770.845458 -1781.514366 -1631.728595 19527 gdb_19528 COC1C2CCCC12 3.33923 1.716760 1.632520 1.0020 74.33 -0.2341 0.0784 0.3126 930.8926 0.178806 -348.994010 -348.986251 -348.985307 -349.026078 29.496 -1881.743241 -1894.649846 -1905.912378 -1748.367458 19528 gdb_19529 COC1C2CCOC12 3.41713 1.871120 1.733240 0.7713 67.02 -0.2159 0.0802 0.2961 859.3141 0.154709 -384.909368 -384.901813 -384.900869 -384.941335 27.958 -1692.296392 -1703.553276 -1713.629815 -1571.972168 19529 gdb_19530 COC1C2COCC12 3.53413 1.754860 1.662740 2.2316 67.72 -0.2317 0.0753 0.3070 884.9370 0.154491 -384.911145 -384.903523 -384.902578 -384.943249 27.925 -1693.411475 -1704.626316 -1714.702228 -1573.173221 19530 gdb_19531 COC1C2OCOC12 3.68497 1.860720 1.739300 1.6878 60.08 -0.2232 0.0720 0.2952 823.1856 0.130409 -420.824284 -420.816949 -420.816005 -420.856149 26.458 -1502.572183 -1512.189386 -1521.079933 -1395.298892 19531 gdb_19532 OCC1C2CCCC12 3.38731 1.523330 1.449660 1.9058 73.60 -0.2532 0.0685 0.3217 984.3293 0.179421 -348.998102 -348.990246 -348.989302 -349.030565 29.939 -1884.311008 -1897.156745 -1908.419276 -1751.183091 19532 gdb_19533 OCC1C2CCCN12 3.67402 1.470960 1.455100 2.6477 70.34 -0.2207 0.0686 0.2893 971.2439 0.167341 -365.032209 -365.024518 -365.023574 -365.064708 29.125 -1757.109286 -1769.169382 -1779.838917 -1630.381334 19533 gdb_19534 OCC1C2CCOC12 3.45012 1.797280 1.602750 2.9258 66.34 -0.2444 0.0755 0.3199 878.5164 0.155669 -384.917061 -384.909660 -384.908716 -384.949308 27.863 -1697.123818 -1708.477339 -1718.553878 -1576.975298 19534 gdb_19535 OCC1C2COCC12 3.52046 1.656960 1.561390 1.0429 67.18 -0.2410 0.0760 0.3169 904.1433 0.155469 -384.919350 -384.911833 -384.910889 -384.951391 28.191 -1698.560186 -1709.840916 -1719.917455 -1578.282399 19535 gdb_19536 OCC1C2OCOC12 3.62841 1.849800 1.665890 2.3667 59.33 -0.2481 0.0804 0.3285 826.0655 0.131650 -420.837383 -420.830389 -420.829445 -420.868905 26.254 -1510.791923 -1520.623107 -1529.513654 -1403.303397 19536 gdb_19537 C#CC12C3CC1CC23 4.43343 1.739390 1.635600 0.7645 77.14 -0.2231 0.0375 0.2607 844.5931 0.131403 -309.387969 -309.381460 -309.380515 -309.418319 26.429 -1638.808152 -1648.945560 -1657.835480 -1531.352256 19537 gdb_19538 C#CC12C3CC1CN23 4.61659 1.767770 1.669500 1.8683 73.11 -0.2344 0.0226 0.2570 818.5001 0.119557 -325.423843 -325.417460 -325.416516 -325.454118 25.547 -1512.715239 -1522.042532 -1530.340084 -1411.589653 19538 gdb_19539 C#CC12C3CC1OC23 4.71858 1.735380 1.631790 1.3666 69.19 -0.2305 0.0249 0.2554 812.0074 0.106999 -345.299214 -345.292922 -345.291977 -345.329458 25.060 -1446.780358 -1455.276202 -1462.980130 -1352.372884 19539 gdb_19540 C#CC12C3CN1CC23 4.57837 1.786140 1.699560 1.8670 73.37 -0.2326 0.0191 0.2516 810.9969 0.119633 -325.413598 -325.407231 -325.406286 -325.443847 25.545 -1506.286409 -1515.623743 -1523.920667 -1405.144508 19540 gdb_19541 N#CC12C3CC1CC23 4.43476 1.756270 1.650720 4.4250 70.91 -0.2608 0.0160 0.2768 818.2881 0.121410 -325.495233 -325.489131 -325.488187 -325.525402 24.119 -1557.513106 -1567.016730 -1575.314281 -1456.321005 19541 gdb_19542 N#CC12C3CC1CN23 4.61654 1.784320 1.684280 4.7064 67.02 -0.2654 -0.0003 0.2652 793.0521 0.109373 -341.528450 -341.522438 -341.521494 -341.558558 23.389 -1429.752901 -1438.423820 -1446.128376 -1334.899896 19542 gdb_19543 N#CC12C3CC1NC23 4.58469 1.762700 1.655460 4.8839 67.18 -0.2507 0.0103 0.2610 798.7360 0.109930 -341.530468 -341.524506 -341.523562 -341.560548 23.358 -1431.019214 -1439.721509 -1447.426065 -1336.148639 19543 gdb_19544 N#CC12C3CC1OC23 4.72152 1.751130 1.645890 3.5734 63.25 -0.2610 0.0017 0.2628 786.1302 0.096856 -361.404702 -361.398794 -361.397850 -361.434777 22.840 -1364.370856 -1372.218483 -1379.330043 -1276.234707 19544 gdb_19545 N#CC12C3CN1CC23 4.57813 1.804400 1.715540 4.8175 67.17 -0.2550 -0.0033 0.2516 785.3528 0.109481 -341.518303 -341.512316 -341.511372 -341.548382 23.349 -1423.385567 -1432.072174 -1439.776730 -1328.514364 19545 gdb_19546 O=CC12C3CC1CC23 4.06534 1.741810 1.700140 3.3237 70.95 -0.2418 -0.0153 0.2265 831.6326 0.131636 -346.568074 -346.561617 -346.560673 -346.598834 25.026 -1615.149808 -1625.319219 -1634.209766 -1507.695167 19546 gdb_19547 O=CC12C3CC1CN23 4.22877 1.767100 1.724500 2.9062 66.78 -0.2490 -0.0311 0.2179 807.6362 0.119783 -362.603420 -362.597067 -362.596123 -362.634091 24.241 -1488.725569 -1498.071061 -1506.368612 -1387.592454 19547 gdb_19548 O=CC12C3CC1OC23 4.29503 1.739550 1.698170 3.0150 63.27 -0.2422 -0.0264 0.2158 798.9809 0.107166 -382.477801 -382.471532 -382.470588 -382.508481 23.715 -1422.169455 -1430.679104 -1438.383660 -1327.779551 19548 gdb_19549 O=CC12C3CN1CC23 4.19549 1.793210 1.771530 4.4814 67.16 -0.2412 -0.0240 0.2172 797.7710 0.119765 -362.591566 -362.585242 -362.584298 -362.622205 24.207 -1481.287078 -1490.650767 -1498.948319 -1380.133882 19549 gdb_19550 CCC12C3CC1CC23 3.81744 1.707090 1.574770 0.4773 78.47 -0.2334 0.0910 0.3244 934.3559 0.178460 -311.826482 -311.819130 -311.818186 -311.858040 29.033 -1913.293766 -1926.456395 -1937.718927 -1779.853977 19550 gdb_19551 CCC12C3CC1CN23 4.01839 1.745800 1.618860 1.7062 74.61 -0.2301 0.0879 0.3180 901.2177 0.166786 -327.867424 -327.860205 -327.859260 -327.898845 28.202 -1790.381068 -1802.737976 -1813.406884 -1663.232685 19551 gdb_19552 CCC12C3CC1OC23 4.00120 1.712020 1.575990 1.9332 70.91 -0.2250 0.0851 0.3100 901.6548 0.154158 -347.739632 -347.732473 -347.731529 -347.771143 27.694 -1722.461377 -1733.967382 -1744.043921 -1602.107033 19552 gdb_19553 COC12C3CC1CC23 3.96755 1.825660 1.673140 1.0678 71.46 -0.2278 0.0927 0.3205 863.3483 0.154488 -347.736535 -347.729458 -347.728514 -347.767756 27.551 -1720.517981 -1732.075442 -1742.151982 -1599.981660 19553 gdb_19554 COC12C3CC1OC23 4.16956 1.828870 1.671880 1.0904 64.10 -0.2266 0.0792 0.3058 831.1875 0.130240 -383.650092 -383.643216 -383.642272 -383.681234 26.180 -1529.940988 -1539.846845 -1548.737393 -1422.470032 19554 gdb_19555 OCC12C3CC1CC23 4.18175 1.664990 1.584160 1.6142 71.64 -0.2319 0.0692 0.3011 888.9532 0.154903 -347.744821 -347.737607 -347.736662 -347.776375 27.793 -1725.717521 -1737.189013 -1747.264925 -1605.390160 19555 gdb_19556 OCC12C3CC1CN23 4.16670 1.773400 1.636200 1.5878 67.34 -0.2391 0.0734 0.3125 847.8149 0.143794 -363.788724 -363.781871 -363.780927 -363.819901 26.599 -1604.662877 -1615.471720 -1624.955263 -1490.476320 19556 gdb_19557 OCC12C3CC1OC23 4.10017 1.720510 1.585070 1.7643 63.81 -0.2334 0.0730 0.3064 852.4044 0.130925 -383.660292 -383.653445 -383.652501 -383.691494 26.273 -1536.341580 -1546.265635 -1555.156182 -1428.908274 19557 gdb_19558 OCC12C3CN1CC23 3.94970 1.820240 1.706860 1.9121 67.45 -0.2308 0.0721 0.3029 834.0012 0.143733 -363.777430 -363.770557 -363.769613 -363.808672 26.636 -1597.575791 -1608.372083 -1617.855626 -1483.430021 19558 gdb_19559 C1CC11C2CC1C=C2 3.94840 2.069460 1.880280 0.1434 76.00 -0.2206 0.0162 0.2368 797.3196 0.155512 -310.613799 -310.607488 -310.606544 -310.643722 26.705 -1780.175890 -1792.214650 -1802.291189 -1659.081085 19559 gdb_19560 C1CC11C2OC1C=C2 4.11318 2.086930 1.886740 1.8245 68.17 -0.2297 0.0000 0.2297 765.2839 0.131175 -346.527503 -346.521354 -346.520410 -346.557377 25.437 -1589.691140 -1600.053824 -1608.944371 -1481.680526 19560 gdb_19561 C1NC11C2NC1C=C2 4.09225 2.124700 1.924250 1.4570 68.53 -0.2179 0.0006 0.2184 752.9655 0.133124 -342.693726 -342.687714 -342.686770 -342.723463 24.966 -1533.122459 -1543.570484 -1552.461031 -1424.665686 19561 gdb_19562 C1NC11C2OC1C=C2 4.17875 2.119320 1.918760 1.5548 64.66 -0.2360 -0.0042 0.2318 740.4148 0.120056 -362.571061 -362.565094 -362.564150 -362.600807 24.451 -1468.420006 -1478.007716 -1486.305267 -1366.706444 19562 gdb_19563 C1OC11C2CC1C=C2 4.06486 2.121880 1.934240 1.7272 68.59 -0.2301 0.0120 0.2420 753.5874 0.131796 -346.541927 -346.535915 -346.534971 -346.571665 24.916 -1598.742330 -1609.190982 -1618.081530 -1490.646374 19563 gdb_19564 C1OC11C2NC1C=C2 4.14261 2.149550 1.948820 0.9540 64.81 -0.2238 -0.0003 0.2235 733.6905 0.120497 -362.578529 -362.572632 -362.571688 -362.608212 24.150 -1473.106243 -1482.737879 -1491.035430 -1371.353149 19564 gdb_19565 C1OC11C2OC1C=C2 4.23095 2.141940 1.941660 0.3068 60.99 -0.2451 -0.0057 0.2394 721.4442 0.107464 -382.455752 -382.449903 -382.448958 -382.485448 23.612 -1408.333509 -1417.106712 -1424.810640 -1313.326136 19565 gdb_19566 C1CC11C2CC1CC2 3.67079 1.987840 1.831780 0.0539 78.51 -0.2647 0.0972 0.3619 845.0421 0.180017 -311.845470 -311.838861 -311.837917 -311.875741 27.787 -1925.208907 -1938.837775 -1950.100307 -1790.961514 19566 gdb_19567 C1CC11C2CC1OC2 3.86972 2.025520 1.850820 1.6420 71.58 -0.2330 0.0967 0.3297 804.2256 0.155783 -347.760621 -347.754231 -347.753287 -347.790774 26.361 -1735.632163 -1747.620723 -1757.697262 -1614.425662 19567 gdb_19568 C1CC11C2CCC1O2 3.84979 1.991780 1.835570 1.6763 71.01 -0.2406 0.0884 0.3290 813.4276 0.155772 -347.763752 -347.757298 -347.756354 -347.793995 26.496 -1737.596894 -1749.545293 -1759.621832 -1616.446869 19568 gdb_19569 C1NC11C2CC1OC2 3.91846 2.065920 1.888030 1.7865 67.91 -0.2351 0.0823 0.3174 777.6079 0.144667 -363.803433 -363.797210 -363.796266 -363.833474 25.420 -1613.892907 -1625.097080 -1634.580624 -1498.993499 19569 gdb_19570 C1NC11C2CCC1O2 3.93364 1.997230 1.850130 2.4616 67.30 -0.2416 0.0759 0.3174 791.9453 0.144536 -363.803507 -363.797217 -363.796273 -363.833633 25.598 -1613.939343 -1625.101473 -1634.585016 -1499.093273 19570 gdb_19571 C1OC11C2CC1CC2 3.75760 2.048810 1.889800 1.7025 70.96 -0.2542 0.0955 0.3497 798.7689 0.156246 -347.772932 -347.766583 -347.765638 -347.803063 26.098 -1743.357426 -1755.371714 -1765.447626 -1622.137120 19571 gdb_19572 C1OC11C2CC1OC2 3.98133 2.077090 1.904130 2.7857 64.05 -0.2364 0.0794 0.3158 760.1324 0.131957 -383.685170 -383.679055 -383.678111 -383.715152 24.664 -1551.952749 -1562.336140 -1571.226688 -1443.753882 19572 gdb_19573 C1OC11C2CCC1O2 4.00838 1.996850 1.859150 2.9320 63.46 -0.2535 0.0811 0.3345 775.4962 0.131773 -383.684980 -383.678793 -383.677849 -383.715054 24.872 -1551.833522 -1562.171733 -1571.062280 -1443.692386 19573 gdb_19574 O=C1C2CC1C1CC21 3.46014 2.417020 2.029090 3.0414 67.32 -0.2336 -0.0042 0.2295 729.9499 0.132641 -346.579879 -346.573984 -346.573040 -346.609578 24.486 -1622.557551 -1633.079622 -1641.970170 -1514.437123 19574 gdb_19575 O=C1C2CC1C1NC21 3.53159 2.449910 2.069900 4.4247 64.05 -0.2326 0.0024 0.2349 706.9767 0.121087 -362.619397 -362.613653 -362.612708 -362.648955 23.748 -1498.751281 -1508.478925 -1516.775849 -1396.919748 19575 gdb_19576 O=C1C2CC1C1OC21 3.53204 2.491220 2.096500 4.0884 59.86 -0.2444 -0.0073 0.2371 688.2339 0.108357 -382.501496 -382.495840 -382.494896 -382.531040 22.982 -1437.038281 -1445.932593 -1453.637149 -1341.935527 19576 gdb_19577 O=C1C2CC1N1CC21 3.58357 2.454270 2.068070 2.0371 64.05 -0.2229 -0.0172 0.2057 704.9631 0.120772 -362.614731 -362.608957 -362.608013 -362.644350 23.649 -1495.823324 -1505.532143 -1513.829694 -1394.030069 19577 gdb_19578 O=C1C2NC1C1CC21 3.42235 2.508310 2.047550 3.6470 63.44 -0.2430 -0.0113 0.2318 708.7985 0.121148 -362.614446 -362.608659 -362.607715 -362.644068 23.805 -1495.644484 -1505.345145 -1513.642697 -1393.853111 19578 gdb_19579 O=C1C2NC1C1NC21 3.50547 2.532620 2.086530 4.9908 60.36 -0.2412 -0.0046 0.2366 686.7198 0.109433 -378.652996 -378.647338 -378.646394 -378.682493 23.149 -1371.230784 -1380.123214 -1387.827770 -1275.738347 19579 gdb_19580 O=C1C2NC1C1OC21 3.50478 2.583490 2.118050 4.2164 56.25 -0.2532 -0.0142 0.2390 667.3117 0.096650 -398.534067 -398.528490 -398.527546 -398.563553 22.414 -1308.872705 -1316.927410 -1324.038970 -1220.110929 19580 gdb_19581 O=C1C2OC1C1CC21 3.61006 2.428360 2.038270 2.9683 59.81 -0.2495 -0.0101 0.2394 697.9202 0.108420 -382.495493 -382.489784 -382.488840 -382.525104 23.144 -1433.271344 -1442.132399 -1449.836954 -1338.210633 19581 gdb_19582 O=C1C2OC1C1NC21 3.65087 2.489340 2.085070 4.1059 56.64 -0.2483 -0.0038 0.2445 673.7487 0.096761 -398.533544 -398.527978 -398.527034 -398.563026 22.424 -1308.544518 -1316.606126 -1323.717685 -1219.780232 19582 gdb_19583 O=C1C2OC1C1OC21 3.64813 2.536860 2.114060 3.0219 52.63 -0.2610 -0.0147 0.2463 654.7830 0.083968 -418.413634 -418.408154 -418.407209 -418.443104 21.671 -1245.570852 -1252.797873 -1259.315809 -1163.536600 19583 gdb_19584 CC1C2CC1C1CC21 3.96671 1.922330 1.776000 0.1042 77.68 -0.2476 0.1012 0.3488 854.9411 0.179978 -311.829298 -311.822722 -311.821778 -311.859449 27.966 -1915.060832 -1928.710407 -1939.972939 -1780.738138 19584 gdb_19585 CC1C2CC1C1OC21 4.00791 1.988870 1.831600 1.7843 69.96 -0.2511 0.0926 0.3437 807.6073 0.155704 -347.755683 -347.749342 -347.748398 -347.785711 26.415 -1732.533524 -1744.552831 -1754.629371 -1611.248584 19585 gdb_19586 CC1C2CC1N1CC21 4.10031 1.959440 1.810680 1.5403 74.31 -0.2234 0.0993 0.3227 827.6608 0.168263 -327.866460 -327.860002 -327.859057 -327.896553 27.103 -1789.776150 -1802.610591 -1813.279499 -1661.794434 19586 gdb_19587 CC1C2OC1C1CC21 4.23693 1.945050 1.806060 1.6213 69.99 -0.2406 0.0909 0.3315 816.0628 0.155706 -347.751089 -347.744707 -347.743763 -347.781099 26.654 -1729.650747 -1741.644327 -1751.720866 -1608.354513 19587 gdb_19588 CC1C2OC1C1NC21 4.25139 1.991680 1.840440 1.4666 66.61 -0.2334 0.0790 0.3124 789.8373 0.144183 -363.791373 -363.785134 -363.784190 -363.821296 25.847 -1606.325149 -1617.519282 -1627.002825 -1491.351695 19588 gdb_19589 CC1C2OC1C1OC21 4.26481 2.013580 1.859550 0.2106 62.41 -0.2405 0.0711 0.3116 769.9516 0.131389 -383.673383 -383.667238 -383.666294 -383.703271 25.110 -1544.556300 -1554.920866 -1563.811414 -1436.298448 19589 gdb_19590 CN1C2CC1C1NC21 2.98033 2.827180 2.043930 2.0014 71.14 -0.1942 0.0828 0.2771 749.8104 0.156131 -343.899697 -343.893184 -343.892240 -343.930128 26.552 -1662.028495 -1673.939243 -1684.015783 -1540.636251 19590 gdb_19591 CN1C2CC1C1OC21 3.00862 2.894030 2.089120 1.5634 66.95 -0.2054 0.0797 0.2851 726.5391 0.143495 -363.784421 -363.778030 -363.777086 -363.814762 25.727 -1601.962706 -1613.061458 -1622.545001 -1487.251551 19591 gdb_19592 OC1C2CC1C1CC21 4.06345 1.956690 1.808960 1.6729 70.08 -0.2455 0.0757 0.3212 803.4624 0.156237 -347.753069 -347.746689 -347.745745 -347.783056 26.952 -1730.893215 -1742.888050 -1752.964589 -1609.582548 19592 gdb_19593 OC1C2CC1C1NC21 4.16663 1.994650 1.858930 1.7371 66.72 -0.2221 0.0779 0.2999 774.3517 0.145017 -363.796139 -363.790001 -363.789057 -363.825889 25.961 -1609.315856 -1620.573368 -1630.056911 -1494.233843 19593 gdb_19594 OC1C2CC1C1OC21 4.18173 2.018130 1.880480 1.4456 62.57 -0.2473 0.0747 0.3220 754.0512 0.132237 -383.680112 -383.674071 -383.673127 -383.709827 25.204 -1548.778808 -1559.208635 -1568.099183 -1440.412397 19594 gdb_19595 OC1C2CC1N1CC21 4.28120 1.988300 1.859560 1.2752 66.82 -0.2223 0.0712 0.2935 773.5918 0.144625 -363.790474 -363.784295 -363.783351 -363.820249 25.963 -1605.761018 -1616.992802 -1626.476345 -1490.694693 19595 gdb_19596 OC1C2NC1C1NC21 4.27853 2.015460 1.870500 3.7461 63.07 -0.2382 0.0727 0.3109 753.9396 0.134114 -379.838723 -379.832953 -379.832009 -379.868205 24.645 -1487.433528 -1498.032783 -1506.923330 -1378.560717 19596 gdb_19597 OC1C2NC1C1OC21 4.28868 2.039260 1.890990 2.9538 58.92 -0.2462 0.0658 0.3120 734.1007 0.121263 -399.721014 -399.715323 -399.714379 -399.750476 23.951 -1425.841010 -1435.601285 -1443.898837 -1323.693212 19597 gdb_19598 OC1C2OC1C1CC21 4.37808 1.980490 1.848390 1.8507 62.50 -0.2537 0.0808 0.3345 763.0372 0.132702 -383.677270 -383.671399 -383.670454 -383.706834 24.932 -1546.995428 -1557.531931 -1566.421851 -1438.534262 19598 gdb_19599 OC1C2OC1C1NC21 4.39333 2.028940 1.884690 2.6559 59.11 -0.2425 0.0699 0.3124 737.1290 0.121100 -399.716921 -399.711187 -399.710243 -399.746404 24.156 -1423.272616 -1433.005908 -1441.303459 -1321.137996 19599 gdb_19600 OC1C2OC1C1OC21 4.40192 2.053600 1.905190 1.5234 55.06 -0.2540 0.0611 0.3151 717.4453 0.108233 -419.598340 -419.592687 -419.591743 -419.627803 23.444 -1361.132909 -1370.028477 -1377.733033 -1265.723304 19600 gdb_19601 CC1C2C3C(N13)C2=O 3.28769 2.430520 1.837820 2.3479 64.08 -0.2348 -0.0072 0.2276 753.3729 0.119068 -362.612996 -362.606507 -362.605563 -362.643439 25.238 -1494.734596 -1503.994746 -1512.292297 -1393.458408 19601 gdb_19602 CC1C2C3C1C(=O)N23 4.69042 1.871370 1.610370 4.3750 64.20 -0.2470 0.0031 0.2500 809.6109 0.119207 -362.621432 -362.614945 -362.614000 -362.651882 25.153 -1500.028262 -1509.289667 -1517.586591 -1398.756467 19602 gdb_19603 CC1C2C3C2C(=O)C13 3.19552 2.383370 1.779460 3.4681 67.65 -0.2341 0.0092 0.2433 782.7394 0.130959 -346.577028 -346.570430 -346.569485 -346.607555 26.064 -1620.768523 -1630.849455 -1639.739375 -1513.167672 19603 gdb_19604 CC1C2C3C2C(=O)N13 3.15359 2.663750 1.879310 4.1415 63.96 -0.2428 0.0021 0.2449 738.3743 0.119170 -362.615100 -362.608624 -362.607680 -362.645523 25.200 -1496.054875 -1505.323182 -1513.620734 -1394.766137 19604 gdb_19605 CC1C2C3N2C1C3=O 3.24914 2.399490 1.773520 3.1168 64.26 -0.2480 -0.0152 0.2328 768.2297 0.119496 -362.622149 -362.615656 -362.614712 -362.652664 25.060 -1500.478185 -1509.735826 -1518.033377 -1399.247179 19605 gdb_19606 CN1C2C3C2C(=O)C13 3.39498 2.432720 1.845710 2.7845 64.33 -0.2134 0.0022 0.2155 746.7792 0.118964 -362.604365 -362.597909 -362.596965 -362.634726 25.282 -1489.318565 -1498.599424 -1506.896975 -1387.990922 19606 gdb_19607 OC1C2C3C1C(=O)N23 4.82057 1.899680 1.634270 3.7444 57.19 -0.2480 -0.0026 0.2454 759.2246 0.095636 -398.542874 -398.536642 -398.535698 -398.573121 23.940 -1314.399177 -1322.042864 -1329.154423 -1226.114935 19607 gdb_19608 OC1C2C3C2C(=O)C13 3.30032 2.424000 1.824290 3.7084 60.64 -0.2362 0.0078 0.2441 735.3346 0.107451 -382.503165 -382.496820 -382.495876 -382.533512 24.765 -1438.085593 -1446.547552 -1454.252107 -1343.486729 19608 gdb_19609 OC1C2C3N2C1C3=O 3.36340 2.433060 1.817540 3.2315 57.54 -0.2504 -0.0162 0.2342 721.1426 0.095894 -398.546558 -398.540316 -398.539372 -398.576875 23.821 -1316.710920 -1324.348332 -1331.459891 -1228.470604 19609 gdb_19610 CC1C2C3C(C)C1N23 2.72804 2.520280 1.690370 1.7849 73.92 -0.2394 0.0713 0.3106 854.1070 0.166546 -327.870348 -327.862907 -327.861963 -327.901832 28.788 -1792.215905 -1804.433505 -1815.103040 -1665.107054 19610 gdb_19611 CC1C2C3C(C2O)N13 3.81993 1.979200 1.660830 1.2010 66.69 -0.2315 0.0683 0.2998 826.8620 0.142636 -363.787203 -363.780227 -363.779283 -363.817966 27.602 -1603.708436 -1614.440095 -1623.923639 -1489.262090 19611 gdb_19612 CC1C2C3C(O)C1N23 2.77041 2.693570 1.779860 1.6021 66.90 -0.2467 0.0581 0.3048 790.6332 0.143188 -363.800656 -363.793637 -363.792693 -363.831458 27.442 -1612.150315 -1622.854991 -1632.338534 -1497.728441 19612 gdb_19613 CC1C2C3C1C(C)N23 3.75616 1.946770 1.636910 1.6749 74.17 -0.2318 0.0888 0.3207 877.2636 0.166061 -327.864857 -327.857565 -327.856621 -327.895893 28.873 -1788.770253 -1801.081352 -1811.750887 -1661.380278 19613 gdb_19614 CC1C2C3C2C1C3C 3.60990 1.922410 1.590250 0.2136 77.99 -0.2429 0.0983 0.3412 907.3100 0.177814 -311.824802 -311.817443 -311.816499 -311.855817 29.696 -1912.239551 -1925.397787 -1936.660319 -1778.459025 19614 gdb_19615 CC1C2C3C2C1C3O 3.68036 1.950480 1.612550 1.8055 70.41 -0.2415 0.0839 0.3255 856.8114 0.154465 -347.748883 -347.741843 -347.740899 -347.779637 28.399 -1728.266463 -1739.847141 -1749.923681 -1607.437095 19615 gdb_19616 OC1C2C3C(O)C1N23 2.93874 2.785430 1.876090 2.2818 59.23 -0.2594 0.0444 0.3037 726.6644 0.120645 -399.733334 -399.727082 -399.726137 -399.763350 25.241 -1433.571921 -1442.980163 -1451.277087 -1331.771763 19616 gdb_19617 OC1C2C3C2C1C3O 3.77142 2.000140 1.653920 2.2069 63.53 -0.2357 0.0744 0.3102 804.3747 0.130863 -383.675804 -383.668953 -383.668008 -383.706418 27.204 -1546.075499 -1555.997044 -1564.886964 -1438.273218 19617 gdb_19618 C1CC11C2C3C1CN23 4.69633 1.976400 1.834360 1.7386 71.41 -0.2319 0.0870 0.3189 782.5676 0.143778 -326.635088 -326.628980 -326.628035 -326.664941 25.319 -1644.930757 -1656.207722 -1665.690638 -1530.169401 19618 gdb_19619 C1CC11C2C3CC1C23 4.51884 1.968000 1.809710 0.3536 75.20 -0.2374 0.0989 0.3362 805.2908 0.155408 -310.597321 -310.591091 -310.590147 -310.627233 26.258 -1769.835796 -1781.925385 -1792.001924 -1648.734089 19619 gdb_19620 C1CC11C2C3CC1N23 4.68813 1.974900 1.814730 1.6841 71.39 -0.2316 0.0790 0.3106 787.6580 0.144117 -326.646678 -326.640562 -326.639617 -326.676564 25.213 -1652.203587 -1663.475531 -1672.958447 -1537.462938 19620 gdb_19621 C1CC11C2C3CN1C23 4.66198 2.061640 1.885780 1.6129 71.60 -0.2220 0.0871 0.3091 768.2872 0.143551 -326.627682 -326.621596 -326.620652 -326.657437 25.486 -1640.283426 -1651.574195 -1661.057739 -1525.460574 19621 gdb_19622 C1CC11C2C3OC1C23 4.71702 2.007460 1.841130 1.7384 67.65 -0.2282 0.0791 0.3073 765.1082 0.131082 -346.508518 -346.502494 -346.501549 -346.538344 24.875 -1577.777882 -1588.219004 -1597.108924 -1469.737147 19622 gdb_19623 C1CC11C2CC3C2N13 4.57593 2.053790 1.893340 1.6519 71.53 -0.2368 0.0884 0.3253 770.3012 0.143676 -326.638512 -326.632424 -326.631480 -326.668297 25.379 -1647.079348 -1658.368863 -1667.852406 -1532.275322 19623 gdb_19624 C1NC11C2C3C1CN23 4.80091 2.005560 1.858700 2.7570 67.68 -0.2332 0.0743 0.3076 757.6332 0.132633 -342.677785 -342.671859 -342.670915 -342.707506 24.350 -1523.119338 -1533.621328 -1542.511876 -1414.652525 19624 gdb_19625 C1NC11C2C3CC1N23 4.80650 1.990540 1.826690 2.5485 67.69 -0.2362 0.0727 0.3090 765.2291 0.132874 -342.686697 -342.680748 -342.679803 -342.716468 24.296 -1528.711698 -1539.199256 -1548.089176 -1420.276260 19625 gdb_19626 C1NC11C2C3OC1C23 4.83129 2.020790 1.853130 0.8628 63.84 -0.2279 0.0675 0.2954 742.9470 0.119925 -362.548201 -362.542352 -362.541408 -362.577900 23.921 -1454.075150 -1463.736906 -1472.034458 -1352.332096 19626 gdb_19627 C1OC11C2C3C1CN23 4.88123 2.029780 1.881380 2.5307 63.89 -0.2439 0.0828 0.3267 737.4203 0.120055 -362.562665 -362.556862 -362.555918 -362.592320 23.527 -1463.151440 -1472.842062 -1481.139613 -1361.380776 19627 gdb_19628 C1OC11C2C3CC1C23 4.73704 1.987590 1.825480 1.8211 67.57 -0.2464 0.0981 0.3445 766.1479 0.131537 -346.521917 -346.515960 -346.515016 -346.551671 24.566 -1586.185875 -1596.669040 -1605.559588 -1478.099960 19628 gdb_19629 C1OC11C2C3CC1N23 4.91906 1.997340 1.832950 3.0236 63.96 -0.2452 0.0711 0.3163 748.3617 0.120064 -362.569059 -362.563205 -362.562261 -362.598783 23.594 -1467.163733 -1476.822351 -1485.119903 -1365.436366 19629 gdb_19630 C1OC11C2C3OC1C23 4.94526 2.027230 1.858850 1.1823 60.01 -0.2325 0.0689 0.3015 726.0679 0.107206 -382.430988 -382.425245 -382.424301 -382.460637 23.178 -1392.793876 -1401.633595 -1409.338151 -1297.757010 19630 gdb_19631 C#CC12C3C4C(C13)N24 6.06198 1.775840 1.705630 2.1066 68.75 -0.2258 0.0107 0.2365 763.6568 0.094698 -324.162452 -324.156433 -324.155488 -324.192315 24.063 -1349.032653 -1356.811255 -1363.922187 -1261.019496 19631 gdb_19632 C#CC12C3C4C1N4C23 6.28622 1.724620 1.659200 1.4806 68.68 -0.2153 0.0197 0.2350 774.5506 0.094818 -324.163134 -324.157116 -324.156172 -324.193004 24.018 -1349.460615 -1357.239844 -1364.351403 -1261.451850 19632 gdb_19633 C#CC12C3C4C3C1C24 6.02011 1.720010 1.654510 0.9199 72.63 -0.2164 0.0314 0.2478 793.1604 0.106316 -308.121030 -308.114868 -308.113923 -308.150967 25.112 -1471.644147 -1480.222195 -1487.926123 -1377.300051 19633 gdb_19634 C#CC12C3C4C3N1C24 6.25633 1.753850 1.683880 2.0248 68.46 -0.2198 0.0137 0.2335 768.8712 0.094697 -324.161603 -324.155586 -324.154642 -324.191456 24.077 -1348.499898 -1356.279755 -1363.391314 -1260.480466 19634 gdb_19635 N#CC12C3C4C(C13)N24 6.06730 1.792830 1.721190 4.9957 62.52 -0.2494 -0.0129 0.2365 738.2044 0.084505 -340.266386 -340.260745 -340.259801 -340.296077 21.866 -1265.648002 -1272.774622 -1279.293186 -1183.904288 19635 gdb_19636 N#CC12C3C4C1N4C23 6.28586 1.741070 1.674060 3.3770 62.63 -0.2434 -0.0038 0.2397 748.5763 0.084676 -340.268272 -340.262644 -340.261700 -340.297968 21.776 -1266.831484 -1273.966262 -1280.484825 -1185.090907 19636 gdb_19637 N#CC12C3C4C3C1C24 6.02015 1.736840 1.669570 4.5729 66.39 -0.2487 0.0090 0.2577 766.8972 0.096280 -324.227813 -324.222057 -324.221113 -324.257568 22.795 -1390.047269 -1397.990906 -1405.102465 -1301.966341 19637 gdb_19638 N#CC12C3C4C3N1C24 6.25785 1.770220 1.698410 4.9509 62.33 -0.2462 -0.0099 0.2363 743.5038 0.084475 -340.265514 -340.259869 -340.258925 -340.295198 21.909 -1265.100815 -1272.224924 -1278.743488 -1183.352707 19638 gdb_19639 O=CC12C3C4C(C13)N24 5.86860 1.803890 1.712070 2.8718 61.90 -0.2345 -0.0372 0.1973 749.7151 0.094693 -361.341611 -361.335515 -361.334571 -361.371978 22.889 -1324.780686 -1332.510341 -1339.621901 -1236.827769 19639 gdb_19640 O=CC12C3C4C1N4C23 5.56044 1.787540 1.656170 3.0033 63.17 -0.2366 -0.0288 0.2077 764.1658 0.095061 -361.342894 -361.336924 -361.335980 -361.373133 22.655 -1325.585780 -1333.394502 -1340.506061 -1237.552542 19640 gdb_19641 O=CC12C3C4C3C1C24 5.34514 1.785250 1.651850 3.5291 66.75 -0.2353 -0.0179 0.2174 782.2003 0.106640 -345.301824 -345.295736 -345.294791 -345.332109 23.667 -1448.418156 -1457.042013 -1464.745941 -1354.036410 19641 gdb_19642 O=CC12C3C4C3N1C24 6.01501 1.798870 1.702870 4.2732 62.13 -0.2313 -0.0418 0.1895 752.2059 0.094605 -361.337156 -361.331047 -361.330103 -361.367593 22.926 -1321.985133 -1329.706631 -1336.818191 -1234.076142 19642 gdb_19643 CCC12C3C4C(C13)N24 4.81841 1.773440 1.672480 1.7155 70.43 -0.2113 0.0697 0.2810 844.3827 0.141946 -326.607240 -326.600365 -326.599421 -326.638297 26.749 -1627.455887 -1638.251551 -1647.735095 -1513.450052 19643 gdb_19644 CCC12C3C4C1N4C23 4.99431 1.696230 1.599510 2.0932 70.28 -0.2090 0.0687 0.2777 865.6929 0.142018 -326.603764 -326.596898 -326.595954 -326.634852 26.647 -1625.274665 -1636.075978 -1645.559521 -1511.288283 19644 gdb_19645 CCC12C3C4C3C1C24 4.81549 1.688960 1.601220 0.1990 74.34 -0.2172 0.0851 0.3023 883.5114 0.153494 -310.560841 -310.553848 -310.552904 -310.591961 27.703 -1746.944268 -1758.555067 -1768.631606 -1626.600592 19645 gdb_19646 CCC12C3C4C3N1C24 5.42207 1.717840 1.619530 1.7380 70.26 -0.2102 0.0690 0.2792 853.0215 0.142126 -326.606655 -326.599839 -326.598895 -326.637556 26.671 -1627.088794 -1637.921482 -1647.405025 -1512.985067 19646 gdb_19647 COC12C3C4C1N4C23 5.27082 1.802550 1.719640 1.2939 63.40 -0.2115 0.0657 0.2772 793.1265 0.118073 -362.514625 -362.508054 -362.507110 -362.545393 25.082 -1433.005908 -1442.214602 -1450.512154 -1331.933661 19647 gdb_19648 COC12C3C4C3C1C24 5.07532 1.794040 1.719130 1.1114 67.46 -0.2162 0.0833 0.2996 811.2209 0.129543 -346.472916 -346.466216 -346.465272 -346.503709 26.167 -1555.437306 -1565.454232 -1574.344780 -1448.003373 19648 gdb_19649 OCC12C3C4C(C13)N24 4.92813 1.804560 1.692210 2.1380 63.10 -0.2205 0.0565 0.2771 792.2545 0.118835 -362.527552 -362.521014 -362.520070 -362.558417 25.200 -1441.117717 -1450.347119 -1458.644671 -1340.106338 19649 gdb_19650 OCC12C3C4C1N4C23 5.19808 1.679350 1.596620 2.0529 63.14 -0.2182 0.0517 0.2699 821.9582 0.118610 -362.523010 -362.516340 -362.515396 -362.554030 25.363 -1438.267571 -1447.414142 -1455.711693 -1337.353456 19650 gdb_19651 OCC12C3C4C3C1C24 5.44588 1.695820 1.604530 1.4387 67.35 -0.2166 0.0641 0.2807 829.5796 0.130029 -346.479090 -346.472267 -346.471323 -346.510129 26.406 -1559.311547 -1569.251289 -1578.141837 -1452.031981 19651 gdb_19652 OCC12C3C4C3N1C24 5.56955 1.780390 1.680580 2.6906 63.06 -0.2223 0.0576 0.2799 787.5945 0.119270 -362.528566 -362.522267 -362.521323 -362.558920 24.803 -1441.754011 -1451.133388 -1459.430939 -1340.421975 19652 gdb_19653 O=C1C2CC3CC2C13 4.53388 2.060890 1.906860 3.1689 67.71 -0.2330 -0.0042 0.2288 745.1245 0.133517 -346.587659 -346.582018 -346.581074 -346.617206 23.454 -1627.439571 -1638.121030 -1647.011577 -1519.223762 19653 gdb_19654 O=C1C2CC3CN2C13 4.63255 2.113440 1.958520 3.4311 64.14 -0.2453 -0.0224 0.2229 719.3217 0.121540 -362.615641 -362.610102 -362.609158 -362.645105 22.731 -1496.394357 -1506.250641 -1514.548192 -1394.503838 19654 gdb_19655 O=C1C2CC3OC2C13 4.75832 2.082920 1.922510 1.5643 59.85 -0.2379 -0.0196 0.2183 706.7825 0.109129 -382.505011 -382.499573 -382.498629 -382.534435 22.183 -1439.243975 -1448.275084 -1455.979640 -1344.065920 19655 gdb_19656 O=C1C2CN3CC2C13 4.71272 2.098490 1.958240 2.9921 64.08 -0.2392 -0.0200 0.2192 717.8747 0.121660 -362.610289 -362.604758 -362.603814 -362.639750 22.710 -1493.035929 -1502.897233 -1511.194784 -1391.143527 19656 gdb_19657 O=C1C2OC3CC2C13 4.79774 2.103520 1.946280 3.2803 60.63 -0.2288 -0.0196 0.2092 706.3687 0.108986 -382.500556 -382.495087 -382.494143 -382.530008 22.250 -1436.448422 -1445.460079 -1453.164634 -1341.287937 19657 gdb_19658 CC1C2CC3CC2C13 4.19293 1.963870 1.853930 0.1465 77.88 -0.2669 0.0943 0.3612 831.9621 0.180294 -311.841396 -311.834992 -311.834048 -311.871480 27.102 -1922.652435 -1936.409943 -1947.672474 -1788.287698 19658 gdb_19659 CC1C2CC3OC2C13 4.37610 1.982390 1.866470 1.7706 69.92 -0.2364 0.0899 0.3263 793.2537 0.156165 -347.762598 -347.756404 -347.755460 -347.792573 25.751 -1736.872748 -1748.984300 -1759.060839 -1615.554551 19659 gdb_19660 CC1C2OC3CC2C13 4.43477 2.044260 1.922620 1.5207 70.73 -0.2382 0.0900 0.3282 783.5634 0.155938 -347.764944 -347.758728 -347.757783 -347.794895 25.802 -1738.344885 -1750.442631 -1760.518543 -1617.011627 19660 gdb_19661 CN1C2CC3OC2C13 4.55350 2.081800 1.877450 1.1590 66.87 -0.2146 0.0754 0.2899 765.7186 0.144090 -363.791620 -363.785572 -363.784628 -363.821392 25.046 -1606.480143 -1617.794131 -1627.277674 -1491.411935 19661 gdb_19662 OC1C2CC3CC2C13 4.27000 2.030470 1.918920 1.3002 70.57 -0.2558 0.0769 0.3327 775.1655 0.156961 -347.770125 -347.764041 -347.763097 -347.799877 25.766 -1741.596009 -1753.776586 -1763.853125 -1620.137877 19662 gdb_19663 OC1C2CC3CN2C13 4.35649 2.090970 1.963320 1.1139 66.84 -0.2288 0.0640 0.2928 748.2981 0.145335 -363.802955 -363.796978 -363.796034 -363.832652 24.939 -1613.592958 -1624.951498 -1634.435042 -1498.477687 19663 gdb_19664 OC1C2CC3OC2C13 4.45415 2.054190 1.937480 2.2342 62.66 -0.2376 0.0701 0.3077 735.6903 0.132838 -383.690029 -383.684173 -383.683229 -383.719659 24.378 -1555.001815 -1565.547731 -1574.438279 -1446.582065 19664 gdb_19665 OC1C2CN3CC2C13 4.42318 2.070020 1.964020 2.8959 66.99 -0.2214 0.0678 0.2893 748.8130 0.145243 -363.795884 -363.789915 -363.788971 -363.825565 24.968 -1609.155842 -1620.519402 -1630.002946 -1494.030531 19665 gdb_19666 OC1C2OC3CC2C13 4.52021 2.118020 1.982790 2.0010 62.90 -0.2409 0.0779 0.3188 727.1330 0.133085 -383.694114 -383.688435 -383.687490 -383.723569 24.008 -1557.565189 -1568.222175 -1577.112095 -1449.035625 19666 gdb_19667 C#CC1C2C3C1CN23 5.96945 1.639090 1.530090 1.2669 70.10 -0.2381 0.0454 0.2834 835.2135 0.119467 -325.416022 -325.409683 -325.408739 -325.446288 25.270 -1507.807491 -1517.162395 -1525.459946 -1406.676258 19667 gdb_19668 C#CC1C2C3CC1C23 4.71707 1.778270 1.660300 0.8568 73.31 -0.2462 0.0459 0.2921 821.1052 0.131279 -309.380272 -309.373850 -309.372906 -309.410568 26.135 -1633.978215 -1644.170216 -1653.060764 -1526.488434 19668 gdb_19669 C#CC1C2C3CC1N23 4.86036 1.786590 1.660560 1.2902 69.18 -0.2507 0.0358 0.2866 803.4084 0.119918 -325.429147 -325.422827 -325.421883 -325.459445 25.102 -1516.043546 -1525.410373 -1533.707925 -1414.932394 19669 gdb_19670 C#CC1C2C3CN1C23 4.90906 1.832740 1.713500 1.7583 69.88 -0.2297 0.0272 0.2569 788.6831 0.119425 -325.406282 -325.399984 -325.399040 -325.436457 25.331 -1501.695553 -1511.076185 -1519.373737 -1400.507217 19670 gdb_19671 C#CC1C2C3OC1C23 5.01240 1.811970 1.685610 1.9769 66.01 -0.2357 0.0372 0.2730 782.7657 0.106863 -345.291533 -345.285313 -345.284369 -345.321745 24.735 -1441.960461 -1450.501486 -1458.206042 -1347.532907 19671 gdb_19672 C#CC1C2CC3C2N13 4.77516 1.845270 1.725500 1.8508 69.73 -0.2399 0.0282 0.2681 787.6804 0.119499 -325.417605 -325.411308 -325.410363 -325.447806 25.232 -1508.800837 -1518.182097 -1526.479021 -1407.628816 19672 gdb_19673 N#CC1C2C3C1CN23 5.97282 1.656630 1.544880 3.0272 64.79 -0.2608 0.0245 0.2852 808.0802 0.109229 -341.523471 -341.517508 -341.516564 -341.553547 23.142 -1426.628534 -1435.330201 -1443.034757 -1331.755448 19673 gdb_19674 N#CC1C2C3CC1C23 4.72454 1.802970 1.681900 4.3015 67.84 -0.2711 0.0251 0.2962 793.6883 0.121086 -325.488898 -325.482842 -325.481898 -325.519026 24.004 -1553.537836 -1563.070326 -1571.367877 -1452.320007 19674 gdb_19675 N#CC1C2C3CC1N23 4.86664 1.810770 1.681560 2.3287 63.96 -0.2689 0.0138 0.2826 776.3639 0.109652 -341.536178 -341.530216 -341.529272 -341.566309 23.021 -1434.602291 -1443.304585 -1451.009141 -1339.763718 19675 gdb_19676 N#CC1C2C3CN1C23 4.91386 1.859860 1.737570 4.2904 64.40 -0.2516 0.0050 0.2566 761.6028 0.109124 -341.512672 -341.506726 -341.505782 -341.542681 23.267 -1419.852064 -1428.564399 -1436.268955 -1324.936935 19676 gdb_19677 N#CC1C2C3NC1C23 4.92653 1.809670 1.685490 5.5759 64.51 -0.2340 0.0239 0.2579 776.4550 0.109568 -341.517800 -341.511860 -341.510916 -341.547846 23.338 -1423.069930 -1431.786030 -1439.490586 -1328.178019 19677 gdb_19678 N#CC1C2C3OC1C23 5.02803 1.836450 1.707950 5.1843 60.63 -0.2573 0.0150 0.2723 755.6995 0.096635 -361.399150 -361.393301 -361.392357 -361.429170 22.623 -1360.886926 -1368.771577 -1375.883136 -1272.716264 19678 gdb_19679 N#CC1C2CC3C2N13 4.78166 1.872680 1.748690 4.4575 64.30 -0.2631 0.0061 0.2693 760.8489 0.109175 -341.523983 -341.518034 -341.517090 -341.554020 23.186 -1426.949818 -1435.660271 -1443.364826 -1332.052260 19679 gdb_19680 O=CC1C2C3C1CN23 5.85953 1.533530 1.440810 2.2299 65.43 -0.2520 -0.0258 0.2261 861.8352 0.119645 -362.594994 -362.588728 -362.587784 -362.625619 24.021 -1483.438179 -1492.838263 -1501.135815 -1382.276198 19680 gdb_19681 O=CC1C2C3CC1C23 4.45574 1.877810 1.676130 2.7253 67.51 -0.2384 -0.0203 0.2181 801.0526 0.131142 -346.555478 -346.549058 -346.548114 -346.586214 24.964 -1607.245704 -1617.438333 -1626.328880 -1499.776003 19681 gdb_19682 O=CC1C2C3CC1N23 4.54558 1.907420 1.689700 1.3824 63.70 -0.2412 -0.0309 0.2102 779.3801 0.119771 -362.604275 -362.597946 -362.597002 -362.635011 23.967 -1489.262090 -1498.622641 -1506.920193 -1388.169762 19682 gdb_19683 O=CC1C2C3CN1C23 4.59641 1.946240 1.735480 3.4531 64.25 -0.2341 -0.0285 0.2055 768.5584 0.119323 -362.580754 -362.574486 -362.573542 -362.611272 24.169 -1474.502450 -1483.901280 -1492.198832 -1373.273326 19683 gdb_19684 O=CC1C2C3OC1C23 5.20942 1.641200 1.533590 3.4231 60.45 -0.2382 -0.0296 0.2086 820.1609 0.106929 -382.468674 -382.462426 -382.461482 -382.499527 23.643 -1416.442180 -1424.965007 -1432.669563 -1322.160835 19684 gdb_19685 O=CC1C2CC3C2N13 4.29043 1.961090 1.911070 3.5460 64.08 -0.2469 -0.0292 0.2177 749.4630 0.119324 -362.592705 -362.586396 -362.585452 -362.623354 24.060 -1482.001810 -1491.374912 -1499.672464 -1380.854890 19685 gdb_19686 O=CN1C2C3CC1C23 4.91002 1.859310 1.668760 3.9493 65.49 -0.2318 0.0182 0.2500 785.8698 0.120170 -362.615790 -362.609658 -362.608714 -362.646129 23.905 -1496.487856 -1505.972027 -1514.269578 -1395.146407 19686 gdb_19687 CCC1C2C3C1CN23 5.10024 1.511040 1.371670 1.8331 74.05 -0.2338 0.0828 0.3166 969.3527 0.166743 -327.859748 -327.852636 -327.851692 -327.891038 27.894 -1785.564309 -1797.988360 -1808.657896 -1658.333722 19687 gdb_19688 CCC1C2C3CC1C23 4.43869 1.587580 1.472260 0.2332 77.52 -0.2424 0.0866 0.3290 955.2551 0.178623 -311.821412 -311.814232 -311.813288 -311.852786 28.727 -1910.112296 -1923.382856 -1934.645388 -1776.557045 19688 gdb_19689 CCC1C2C3CC1N23 4.57658 1.586440 1.468980 1.8246 73.53 -0.2389 0.0729 0.3118 939.3882 0.167291 -327.871438 -327.864353 -327.863409 -327.902832 27.720 -1792.899890 -1805.340883 -1816.010418 -1665.734563 19689 gdb_19690 CCC1C2C3OC1C23 4.69741 1.616650 1.507210 1.6404 70.08 -0.2294 0.0746 0.3040 911.7537 0.154253 -347.736695 -347.729712 -347.728768 -347.767968 27.367 -1720.618383 -1732.234829 -1742.311369 -1600.114692 19690 gdb_19691 CCC1C2CC3C2N13 4.45313 1.631140 1.524250 1.5983 74.12 -0.2337 0.0937 0.3274 925.2235 0.166828 -327.862112 -327.854993 -327.854049 -327.893518 27.919 -1787.047741 -1799.467399 -1810.136934 -1659.889944 19691 gdb_19692 COC1C2C3C1CN23 5.38391 1.608480 1.461860 2.2238 67.50 -0.2332 0.0805 0.3137 894.3936 0.142879 -363.772473 -363.765617 -363.764673 -363.803554 26.222 -1594.465228 -1605.272188 -1614.755732 -1480.218430 19692 gdb_19693 COC1C2C3CC1C23 4.66856 1.697640 1.577120 1.1264 71.08 -0.2409 0.0876 0.3285 880.7928 0.154741 -347.742201 -347.735235 -347.734291 -347.773462 27.039 -1724.073447 -1735.700562 -1745.777101 -1603.562226 19693 gdb_19694 COC1C2C3CC1N23 4.82440 1.690870 1.568750 1.5743 67.24 -0.2458 0.0685 0.3144 867.0925 0.143318 -363.789888 -363.782999 -363.782055 -363.821203 26.085 -1605.393298 -1616.179550 -1625.663093 -1491.293336 19694 gdb_19695 COC1C2C3OC1C23 4.87017 1.744370 1.611370 2.0826 63.70 -0.2311 0.0743 0.3054 837.9876 0.130288 -383.652302 -383.645524 -383.644579 -383.683571 25.651 -1531.327783 -1541.295136 -1550.185056 -1423.936520 19695 gdb_19696 OCC1C2C3C1CN23 5.20605 1.554660 1.405480 2.3109 67.06 -0.2358 0.0716 0.3074 904.1822 0.143387 -363.780337 -363.773483 -363.772539 -363.811388 26.563 -1599.399959 -1610.208174 -1619.691718 -1485.134335 19696 gdb_19697 OCC1C2C3CC1C23 4.51453 1.561170 1.461600 1.6822 70.44 -0.2413 0.0760 0.3173 916.4801 0.155272 -347.741298 -347.734347 -347.733403 -347.772519 27.431 -1723.506807 -1735.143334 -1745.219873 -1602.970485 19697 gdb_19698 OCC1C2C3CC1N23 4.71100 1.569110 1.462360 2.8887 66.71 -0.2404 0.0696 0.3100 897.9807 0.143769 -363.790703 -363.783792 -363.782848 -363.822040 26.480 -1605.904718 -1616.677165 -1626.160708 -1491.818561 19698 gdb_19699 OCC1C2C3CN1C23 4.69222 1.698650 1.565300 2.7512 66.64 -0.2343 0.0652 0.2996 852.5988 0.143777 -363.771065 -363.764342 -363.763397 -363.802106 26.414 -1593.581696 -1604.472115 -1613.955031 -1479.309797 19699 gdb_19700 OCC1C2C3OC1C23 4.77068 1.648990 1.527510 2.0115 62.53 -0.2373 0.0559 0.2932 853.9115 0.130917 -383.657258 -383.650471 -383.649527 -383.688568 26.102 -1534.437718 -1544.399423 -1553.289970 -1427.072183 19700 gdb_19701 OCC1C2CC3C2N13 4.50764 1.676810 1.565220 2.7494 66.66 -0.2468 0.0756 0.3224 861.5042 0.143851 -363.783204 -363.776506 -363.775562 -363.814140 26.331 -1601.199028 -1612.105134 -1621.588678 -1486.861240 19701 gdb_19702 CC1C2C3C=CC2C13 5.59094 1.775550 1.616380 0.2207 75.81 -0.2166 0.0093 0.2260 849.0293 0.155537 -310.613214 -310.606902 -310.605958 -310.643147 26.393 -1779.808797 -1791.846929 -1801.923469 -1658.720268 19702 gdb_19703 CC1C2C3C=CC2N13 5.73284 1.838840 1.675540 1.5551 72.15 -0.2128 -0.0049 0.2079 815.9107 0.143802 -326.643252 -326.637005 -326.636061 -326.673166 25.713 -1650.053741 -1661.243481 -1670.727025 -1535.330663 19703 gdb_19704 OC1C2C3C=CC2C13 5.69568 1.830240 1.661880 1.3564 68.27 -0.2175 0.0084 0.2259 790.2632 0.132032 -346.539877 -346.533848 -346.532904 -346.569560 25.127 -1597.455936 -1607.893921 -1616.784469 -1489.325468 19704 gdb_19705 CC1C2C3CCC2C13 5.09300 1.702750 1.542450 0.0319 78.75 -0.2821 0.1043 0.3864 910.2253 0.179923 -311.840542 -311.833894 -311.832950 -311.870883 27.506 -1922.116543 -1935.720938 -1946.983469 -1787.913076 19705 gdb_19706 CC1C2C3COC2C13 5.42651 1.725270 1.580550 1.5932 71.06 -0.2334 0.1003 0.3336 860.7888 0.155877 -347.760463 -347.754107 -347.753163 -347.790568 25.998 -1735.533017 -1747.542912 -1757.619451 -1614.296395 19706 gdb_19707 CN1C2C3COC2C13 5.48884 1.812670 1.643120 0.3636 67.89 -0.2150 0.0877 0.3027 822.3903 0.143658 -363.783056 -363.776768 -363.775824 -363.813107 25.448 -1601.106156 -1612.269541 -1621.753085 -1486.213023 19707 gdb_19708 OC1C2C3CCC2C13 5.20216 1.731050 1.564810 1.6751 70.82 -0.2494 0.0783 0.3277 854.9210 0.156419 -347.767200 -347.760817 -347.759872 -347.797319 26.309 -1739.760545 -1751.753497 -1761.829409 -1618.532709 19708 gdb_19709 OC1C2C3CCN2C13 5.29890 1.808940 1.625550 1.1662 67.65 -0.2320 0.0746 0.3066 819.9476 0.144520 -363.797665 -363.791409 -363.790465 -363.827662 25.567 -1610.273435 -1621.456901 -1630.940444 -1495.346417 19709 gdb_19710 OC1C2C3COC2C13 5.52458 1.775380 1.622580 1.7167 63.61 -0.2342 0.0778 0.3120 801.6397 0.132360 -383.686082 -383.680011 -383.679067 -383.715942 24.737 -1552.525037 -1562.936039 -1571.826586 -1444.249614 19710 gdb_19711 C1C2C1C1CC2C=C1 3.44071 2.498860 2.447780 0.2039 73.89 -0.2357 0.0198 0.2556 709.5524 0.157852 -310.649682 -310.644146 -310.643202 -310.678748 24.727 -1802.692795 -1815.217875 -1825.294414 -1681.060215 19711 gdb_19712 C1C2C1C1OC2C=C1 3.59655 2.573180 2.490060 1.5607 65.97 -0.2340 0.0085 0.2424 670.5386 0.133619 -346.567746 -346.562385 -346.561441 -346.596739 23.407 -1614.943985 -1625.801145 -1634.691693 -1506.380535 19712 gdb_19713 C1C2C=CC1C1OC21 4.04859 2.425900 2.247420 1.8327 65.86 -0.2325 0.0049 0.2374 683.5954 0.133837 -346.578898 -346.573582 -346.572638 -346.607866 23.201 -1621.941965 -1632.827364 -1641.717911 -1513.362828 19713 gdb_19714 N1C2C1C1OC2C=C1 3.63569 2.628030 2.548100 1.7019 62.60 -0.2338 0.0144 0.2482 647.9619 0.121862 -362.605399 -362.600111 -362.599167 -362.634365 22.764 -1489.967410 -1499.981198 -1508.278750 -1387.764391 19714 gdb_19715 N1C2C=CC1C1OC21 4.17619 2.450430 2.281410 3.0815 62.25 -0.2206 -0.0032 0.2173 663.3343 0.122169 -362.611716 -362.606479 -362.605535 -362.640645 22.602 -1493.931384 -1503.977176 -1512.274727 -1391.705148 19715 gdb_19716 O1C2C1C1OC2C=C1 3.65203 2.670620 2.593830 0.1510 58.46 -0.2395 0.0036 0.2431 628.7976 0.109079 -382.487845 -382.482649 -382.481705 -382.516771 22.034 -1428.472155 -1437.655122 -1445.359677 -1332.981601 19716 gdb_19717 C1C2C1C1CC2CO1 3.38975 2.455630 2.415620 1.6248 69.26 -0.2412 0.0872 0.3284 713.6646 0.157876 -347.789161 -347.783565 -347.782620 -347.818380 24.544 -1753.541270 -1766.028072 -1776.103984 -1631.748676 19717 gdb_19718 C1C2C1C1CCC2C1 3.22037 2.348410 2.335030 0.1709 76.14 -0.2535 0.0856 0.3391 761.8176 0.182205 -311.867506 -311.861703 -311.860759 -311.896837 25.989 -1939.036695 -1953.171336 -1964.433867 -1804.199444 19718 gdb_19719 C1C2C1C1CCC2O1 3.38195 2.405810 2.378930 1.4027 68.46 -0.2463 0.0814 0.3277 721.6692 0.158111 -347.792647 -347.787026 -347.786082 -347.821911 24.596 -1755.728766 -1768.199880 -1778.276420 -1633.964410 19719 gdb_19720 C1C2C1C1OCC2O1 3.56372 2.519090 2.466800 1.7721 61.48 -0.2530 0.0825 0.3355 673.9796 0.134042 -383.716848 -383.711488 -383.710544 -383.745957 22.962 -1571.830979 -1582.688140 -1591.578687 -1463.084297 19720 gdb_19721 C1C2C3CC(CO3)N12 3.45703 2.535300 2.485720 0.6558 66.03 -0.2249 0.0956 0.3205 686.6387 0.146204 -363.826033 -363.820590 -363.819645 -363.855147 23.605 -1628.074611 -1639.768241 -1649.251157 -1512.593502 19721 gdb_19722 C1CC2CC1C1OC21 3.76142 2.315520 2.116610 1.9265 68.78 -0.2537 0.0899 0.3436 736.9413 0.158024 -347.802569 -347.796883 -347.795939 -347.831949 24.498 -1761.954911 -1774.385236 -1784.461776 -1640.263345 19722 gdb_19723 C1CC2OC1C1NC21 3.99356 2.332490 2.133190 2.9809 65.89 -0.2315 0.0771 0.3086 718.5437 0.146412 -363.839395 -363.833784 -363.832840 -363.868755 23.887 -1636.459386 -1648.047594 -1657.531138 -1521.132644 19723 gdb_19724 C1CC2OC1C1OC21 4.01139 2.363410 2.158290 2.9111 61.77 -0.2522 0.0888 0.3410 698.9445 0.133687 -383.722786 -383.717272 -383.716328 -383.752118 23.088 -1575.557127 -1586.317652 -1595.208199 -1466.950380 19724 gdb_19725 C1OC2CC1C1NC21 3.93841 2.338190 2.166910 1.5099 65.83 -0.2346 0.0793 0.3139 711.0528 0.146649 -363.835483 -363.829957 -363.829013 -363.864719 23.769 -1634.004571 -1645.646118 -1655.129661 -1518.600018 19725 gdb_19726 C1OC2CC1C1OC21 3.95823 2.367680 2.189960 1.1993 61.73 -0.2460 0.0862 0.3322 691.9173 0.133830 -383.718790 -383.713344 -383.712400 -383.748006 23.044 -1573.049601 -1583.852796 -1592.743344 -1464.370063 19726 gdb_19727 C1OC2OC1C1NC21 4.20852 2.396540 2.214470 2.7176 58.65 -0.2407 0.0741 0.3148 672.4316 0.122425 -399.760543 -399.755220 -399.754276 -399.789698 22.247 -1450.645813 -1460.637012 -1468.934563 -1348.305370 19727 gdb_19728 C1OC2OC1C1OC21 4.22777 2.426630 2.238980 2.1423 54.56 -0.2584 0.0832 0.3416 653.5267 0.109655 -419.642619 -419.637390 -419.636446 -419.671742 21.476 -1388.918380 -1398.080012 -1405.784567 -1293.295421 19728 gdb_19729 C1C2CC3C=CC2C13 3.91697 2.512170 2.248100 0.1837 74.74 -0.2278 0.0201 0.2479 710.0865 0.158467 -310.659307 -310.653970 -310.653026 -310.688228 23.917 -1808.732569 -1821.382523 -1831.459063 -1687.009001 19729 gdb_19730 C1C2OC3C2C=CC13 4.05683 2.567900 2.271350 1.5913 67.01 -0.2325 0.0079 0.2405 672.5847 0.134178 -346.579663 -346.574497 -346.573553 -346.608517 22.636 -1622.422009 -1633.401534 -1642.292082 -1513.771336 19730 gdb_19731 C1C2OC3C=CC2C13 4.12298 2.601340 2.319540 1.3970 67.70 -0.2391 0.0072 0.2463 667.9221 0.134017 -346.579887 -346.574718 -346.573774 -346.608705 22.719 -1622.562571 -1633.540214 -1642.430761 -1513.889308 19731 gdb_19732 C1C2C3COC2CN13 4.00920 2.455140 2.275300 1.2860 65.90 -0.2220 0.0925 0.3145 691.4085 0.146868 -363.822734 -363.817428 -363.816484 -363.851787 22.880 -1626.004458 -1637.784057 -1647.267601 -1510.485072 19732 gdb_19733 C1C2CC3CCC2C13 3.67864 2.343260 2.141170 0.1051 76.79 -0.2757 0.0906 0.3663 765.3252 0.182465 -311.875543 -311.869826 -311.868881 -311.904878 25.292 -1944.079985 -1958.268591 -1969.530495 -1809.245244 19733 gdb_19734 C1C2CC3COC2C13 3.83480 2.424610 2.224440 1.4727 69.54 -0.2330 0.0964 0.3295 717.9092 0.158450 -347.797560 -347.792094 -347.791150 -347.826733 23.754 -1758.811718 -1771.380096 -1781.456635 -1636.990258 19734 gdb_19735 C1C2CC3OCC2C13 3.86061 2.405490 2.203480 1.6018 69.62 -0.2351 0.0941 0.3292 719.8219 0.158456 -347.796047 -347.790582 -347.789637 -347.825227 23.751 -1757.862297 -1770.431302 -1780.507214 -1636.045230 19735 gdb_19736 C1C2OC3CCC2C13 3.86739 2.428810 2.207060 1.5499 69.82 -0.2319 0.0922 0.3241 721.9250 0.158033 -347.797690 -347.792124 -347.791180 -347.826963 24.072 -1758.893294 -1771.398921 -1781.475461 -1637.134585 19736 gdb_19737 C1C2OC3COC2C13 4.02424 2.519460 2.278990 1.8542 62.69 -0.2272 0.0933 0.3205 676.4698 0.134020 -383.716105 -383.710827 -383.709883 -383.745166 22.479 -1571.364740 -1582.273356 -1591.163904 -1462.587937 19737 gdb_19738 C1C2OC3OCC2C13 4.07712 2.492760 2.278070 2.5224 62.40 -0.2430 0.0934 0.3364 676.6252 0.134322 -383.723484 -383.718238 -383.717293 -383.752535 22.342 -1575.995129 -1586.923825 -1595.813745 -1467.212051 19738 gdb_19739 C1CC2CC3OC2C13 3.79756 2.390170 2.162540 1.8094 68.90 -0.2356 0.0863 0.3219 727.1532 0.158267 -347.795144 -347.789599 -347.788654 -347.824413 24.013 -1757.295656 -1769.814461 -1779.890373 -1635.534438 19739 gdb_19740 C1OC2C3CC1C2O3 3.95699 2.474760 2.245250 1.2299 61.92 -0.2461 0.0795 0.3256 680.5221 0.134134 -383.715663 -383.710362 -383.709418 -383.744779 22.486 -1571.087381 -1581.981564 -1590.872112 -1462.345091 19740 gdb_19741 C1OC2CC3OC2C13 3.98859 2.455310 2.226000 1.2231 61.92 -0.2328 0.0860 0.3188 682.0290 0.134123 -383.713539 -383.708239 -383.707295 -383.742653 22.511 -1569.754552 -1580.649363 -1589.539910 -1461.011007 19741 gdb_19742 C1=CC2C3C=CC2C13 5.22882 2.126120 2.126110 0.0000 71.83 -0.2187 -0.0206 0.1981 705.9907 0.133295 -309.418066 -309.412720 -309.411776 -309.446951 23.515 -1657.694290 -1668.561491 -1677.452039 -1549.319093 19742 gdb_19743 C1CC2C3C=CC2C13 4.77018 2.049470 2.023020 0.3087 74.91 -0.2142 0.0179 0.2321 758.3029 0.157633 -310.650406 -310.644764 -310.643820 -310.679653 24.568 -1803.147111 -1815.605675 -1825.682215 -1681.628111 19743 gdb_19744 C1OC2C3C=CC2C13 5.02122 2.090000 2.089500 1.2304 68.06 -0.2222 0.0111 0.2334 712.5337 0.133523 -346.570484 -346.565110 -346.564166 -346.599531 23.113 -1616.662104 -1627.511107 -1636.401655 -1508.132540 19744 gdb_19745 C1CC2C3CCC2C13 4.39764 1.944120 1.944110 0.0000 77.48 -0.2725 0.0940 0.3664 814.0599 0.182372 -311.878205 -311.872320 -311.871376 -311.907747 25.473 -1945.750414 -1959.833599 -1971.096130 -1811.045567 19745 gdb_19746 C1CC2C3COC2C13 4.61972 1.997660 1.971140 1.6540 70.08 -0.2281 0.0922 0.3203 769.4890 0.157933 -347.794753 -347.789034 -347.788090 -347.824214 24.226 -1757.050300 -1769.459918 -1779.536458 -1635.409563 19746 gdb_19747 C1OC2C3COC2C13 4.86115 2.026560 2.026390 1.5207 62.85 -0.2204 0.0872 0.3076 725.1953 0.133801 -383.709223 -383.703762 -383.702818 -383.738495 22.776 -1567.046223 -1577.840005 -1586.730553 -1458.401825 19747 gdb_19748 O=C1C2C3CC1CC23 3.59712 2.302340 2.190500 3.2459 66.74 -0.2312 -0.0046 0.2266 715.6423 0.134229 -346.634534 -346.628930 -346.627986 -346.664011 23.406 -1656.854056 -1667.558732 -1676.449279 -1548.594321 19748 gdb_19749 O=C1C2C3CC1CN23 3.72880 2.340780 2.216230 2.5413 63.15 -0.2400 -0.0214 0.2187 692.5573 0.122369 -362.670115 -362.664623 -362.663679 -362.699523 22.566 -1530.577282 -1540.463059 -1548.760610 -1428.651623 19749 gdb_19750 O=C1C2C3CC1OC23 3.77023 2.353250 2.238820 3.0831 59.30 -0.2268 -0.0193 0.2074 676.3210 0.109679 -382.545185 -382.539776 -382.538832 -382.574552 22.157 -1464.453521 -1473.502829 -1481.207384 -1369.239698 19750 gdb_19751 O=C1C2C3OC1OC23 3.95913 2.418620 2.294990 2.8660 51.70 -0.2346 -0.0328 0.2018 636.5727 0.085379 -418.459275 -418.454116 -418.453172 -418.488483 20.700 -1274.210990 -1281.639442 -1288.158005 -1192.012331 19751 gdb_19752 CC1C2C3CC1CC23 3.49436 2.149510 2.075320 0.0458 76.52 -0.2583 0.0925 0.3508 802.0954 0.181064 -311.888467 -311.882127 -311.881183 -311.918405 27.068 -1952.189912 -1965.987580 -1977.250111 -1817.733558 19752 gdb_19753 CC1C2C3CC1CN23 3.60483 2.177480 2.109950 1.7309 72.74 -0.2328 0.0883 0.3211 777.9721 0.169416 -327.928218 -327.921980 -327.921036 -327.958128 26.160 -1828.529851 -1841.502344 -1852.171880 -1700.433301 19753 gdb_19754 CC1C2C3CC1OC23 3.63519 2.194850 2.133540 1.4676 68.93 -0.2275 0.0930 0.3205 759.8585 0.156832 -347.805550 -347.799402 -347.798458 -347.835425 25.699 -1763.825515 -1775.965932 -1786.042471 -1642.444567 19754 gdb_19755 CC1C2C3OC1OC23 3.85246 2.279570 2.207440 1.8098 61.40 -0.2388 0.0909 0.3297 713.7225 0.132725 -383.728302 -383.722415 -383.721471 -383.758013 24.126 -1579.018467 -1589.544930 -1598.435478 -1470.649545 19755 gdb_19756 CC1C2CC3C(C2)N13 3.54835 2.232680 2.153070 1.5629 72.96 -0.2339 0.0918 0.3257 771.3355 0.169258 -327.930960 -327.924719 -327.923775 -327.960849 26.246 -1830.250480 -1843.221091 -1853.890627 -1702.140753 19756 gdb_19757 OC1C2C3CC1CC23 3.54151 2.205420 2.129650 1.6344 68.97 -0.2494 0.0784 0.3277 751.6145 0.157535 -347.814370 -347.808245 -347.807300 -347.844151 25.922 -1769.360144 -1781.514994 -1791.590906 -1647.920210 19757 gdb_19758 OC1C2C3CC1CN23 3.66531 2.254110 2.178880 2.3307 65.63 -0.2353 0.0674 0.3027 725.6428 0.145900 -363.852135 -363.846178 -363.845234 -363.881777 24.914 -1644.453850 -1655.824941 -1665.308485 -1529.304066 19758 gdb_19759 OC1C2C3CC1OC23 3.69640 2.271580 2.200120 0.7266 61.87 -0.2286 0.0685 0.2971 708.0457 0.133340 -383.729424 -383.723567 -383.722623 -383.759014 24.429 -1579.722532 -1590.267821 -1599.158368 -1471.277682 19759 gdb_19760 OC1C2C3OC1OC23 3.91141 2.351410 2.275490 1.7009 53.95 -0.2393 0.0832 0.3225 663.0209 0.109515 -419.652448 -419.646987 -419.646043 -419.681772 22.608 -1395.086166 -1404.102216 -1411.806771 -1299.589337 19760 gdb_19761 C1C2C3CC1C=CC23 3.06813 2.873010 2.401870 0.4667 74.28 -0.2200 0.0274 0.2475 706.2088 0.158692 -310.689076 -310.683571 -310.682627 -310.718119 24.415 -1827.412885 -1839.957417 -1850.033956 -1705.765872 19761 gdb_19762 C1C2C3OC1C=CC23 3.20630 2.981240 2.483930 1.3462 66.90 -0.2248 0.0152 0.2400 663.2166 0.134368 -346.605677 -346.600396 -346.599452 -346.634588 23.065 -1638.746029 -1649.653390 -1658.543938 -1530.131123 19762 gdb_19763 O1C2C3OC1C=CC23 3.35901 3.104020 2.572350 1.4576 59.56 -0.2333 0.0046 0.2380 620.3831 0.110043 -382.525263 -382.520224 -382.519280 -382.554028 21.627 -1451.952287 -1461.233773 -1468.938328 -1356.360704 19763 gdb_19764 C1C2C3CC1CCC23 2.88187 2.679080 2.231060 0.0270 76.16 -0.2536 0.0804 0.3340 765.7837 0.182552 -311.893064 -311.886993 -311.886049 -311.922932 25.890 -1955.074571 -1969.041038 -1980.303570 -1820.574291 19764 gdb_19765 C1C2C3CC1COC23 2.99278 2.777450 2.344510 1.4781 69.28 -0.2176 0.0811 0.2986 716.3825 0.158143 -347.808316 -347.802480 -347.801535 -347.838023 24.452 -1765.561205 -1777.897404 -1787.973316 -1644.074835 19765 gdb_19766 C1C2C3CC1OCC23 3.02637 2.757510 2.343830 1.5043 69.51 -0.2291 0.0838 0.3130 716.0890 0.158143 -347.812469 -347.806632 -347.805688 -347.842109 24.540 -1768.167250 -1780.502822 -1790.579361 -1646.638837 19766 gdb_19767 C1C2C3CCC1OC23 3.00635 2.777720 2.311080 1.3651 68.83 -0.2200 0.0824 0.3024 720.6806 0.158350 -347.812025 -347.806200 -347.805256 -347.841692 24.497 -1767.888636 -1780.231738 -1790.308277 -1646.377166 19767 gdb_19768 C1C2C3COC1CN23 3.13706 2.815530 2.383770 0.8124 65.94 -0.2219 0.0865 0.3084 690.7541 0.146413 -363.850040 -363.844353 -363.843408 -363.879538 23.649 -1643.139219 -1654.679737 -1664.162653 -1527.899074 19768 gdb_19769 C1C2C3COC1OC23 3.16818 2.872460 2.426990 2.1765 61.87 -0.2325 0.0838 0.3163 671.4561 0.134232 -383.736481 -383.730933 -383.729989 -383.765945 22.929 -1584.150863 -1594.890052 -1603.780600 -1475.626947 19769 gdb_19770 C1C2C3OC1COC23 3.12600 2.878030 2.426310 1.3010 62.02 -0.2199 0.0795 0.2994 672.4353 0.133976 -383.723893 -383.718336 -383.717392 -383.753310 23.041 -1576.251780 -1586.985321 -1595.875869 -1467.698370 19770 gdb_19771 C1CC2OC3C1C3O2 3.13974 2.892800 2.389170 1.5081 61.54 -0.2238 0.0846 0.3084 676.8236 0.134091 -383.732913 -383.727309 -383.726365 -383.762485 23.038 -1581.911911 -1592.615959 -1601.506507 -1473.455765 19771 gdb_19772 C1NC2C3OC1OC23 3.21787 2.953320 2.457400 1.3815 58.19 -0.2029 0.0717 0.2746 649.8422 0.122569 -399.765191 -399.759699 -399.758755 -399.794610 22.513 -1453.562475 -1463.447624 -1471.745176 -1351.387695 19772 gdb_19773 C1OC2C3OC1OC23 3.27194 2.988570 2.502420 0.5750 54.89 -0.2290 0.0662 0.2952 630.4394 0.109699 -419.640880 -419.635552 -419.634608 -419.670180 21.549 -1387.827142 -1396.926650 -1404.631206 -1292.315252 19773 gdb_19774 N=C1C2OC2C2CN12 3.33303 2.715310 1.832390 2.7389 62.20 -0.2490 -0.0159 0.2331 717.3899 0.109232 -378.674235 -378.668404 -378.667460 -378.704015 23.231 -1384.558448 -1393.342319 -1401.046874 -1289.243596 19774 gdb_19775 O=C1C2CC2C2CC12 3.07357 2.553500 1.702640 3.2919 67.47 -0.2326 -0.0184 0.2142 782.1326 0.132603 -346.600269 -346.594096 -346.593152 -346.630359 25.160 -1635.352460 -1645.700083 -1654.590631 -1527.477388 19775 gdb_19776 O=C1C2CC2C2CN12 3.10552 2.727820 1.787930 4.1487 63.92 -0.2484 -0.0133 0.2351 744.1494 0.120927 -362.646329 -362.640304 -362.639360 -362.676303 24.132 -1515.651353 -1525.202668 -1533.500219 -1414.080864 19776 gdb_19777 O=C1C2CC2C2NC12 3.21677 2.559930 1.737230 3.5480 64.18 -0.2276 -0.0245 0.2031 755.7646 0.121137 -362.640975 -362.634953 -362.634009 -362.670938 24.325 -1512.291670 -1521.844867 -1530.142418 -1410.714278 19777 gdb_19778 O=C1C2CC2C2OC12 3.30481 2.571370 1.760860 3.1870 60.34 -0.2417 -0.0379 0.2039 735.1011 0.108402 -382.523327 -382.517400 -382.516456 -382.553254 23.527 -1450.737430 -1459.461687 -1467.166243 -1355.875012 19778 gdb_19779 O=C1C2CC2N2CC12 3.21202 2.585520 1.740580 2.4588 64.20 -0.2423 -0.0314 0.2109 754.4461 0.120551 -362.632573 -362.626512 -362.625568 -362.662585 24.336 -1507.019339 -1516.548063 -1524.845615 -1405.472695 19779 gdb_19780 O=C1C2NC2C2CN12 3.24083 2.738110 1.824990 4.5626 60.68 -0.2401 -0.0191 0.2209 718.6221 0.109461 -378.685915 -378.680043 -378.679099 -378.715759 23.306 -1391.887753 -1400.645896 -1408.350452 -1296.613062 19780 gdb_19781 O=C1C2NC2C2NC12 3.25634 2.595990 1.742110 3.9737 60.98 -0.2221 -0.0334 0.1887 738.3068 0.109270 -378.671129 -378.665153 -378.664209 -378.701117 23.690 -1382.609405 -1391.302287 -1399.006843 -1287.425075 19781 gdb_19782 O=C1C2NC2C2OC12 3.34451 2.609910 1.765930 4.0078 57.06 -0.2371 -0.0462 0.1909 717.6091 0.096572 -398.553229 -398.547361 -398.546417 -398.583168 22.857 -1320.897032 -1328.769133 -1335.880692 -1232.419518 19782 gdb_19783 O=C1C2OC2C2CN12 3.32050 2.757280 1.849260 3.7356 57.08 -0.2512 -0.0331 0.2181 698.4808 0.096712 -398.567413 -398.561642 -398.560698 -398.597219 22.489 -1329.797620 -1337.730589 -1344.842148 -1241.236647 19783 gdb_19784 O=C1C2OC2C2OC12 3.42359 2.627550 1.787460 3.5541 53.11 -0.2504 -0.0595 0.1909 697.8175 0.083809 -418.433717 -418.427942 -418.426997 -418.463625 22.071 -1258.173115 -1265.215021 -1271.732957 -1176.413713 19784 gdb_19785 O=C1N2CC2C2CN12 3.12532 2.927710 1.866550 4.8078 60.09 -0.2479 -0.0087 0.2392 709.0591 0.109330 -378.688990 -378.683138 -378.682194 -378.718808 23.076 -1393.817343 -1402.588037 -1410.292592 -1298.526337 19785 gdb_19786 CC1C2CC2C2CC12 2.83039 2.477470 1.732220 0.3628 76.56 -0.2404 0.0792 0.3196 849.9883 0.179418 -311.851812 -311.844858 -311.843913 -311.882413 28.896 -1929.188569 -1942.600947 -1953.862851 -1795.148254 19786 gdb_19787 CC1C2CC2C2OC12 3.03837 2.513580 1.802540 1.8283 69.59 -0.2537 0.0803 0.3340 799.6055 0.155371 -347.783132 -347.776419 -347.775475 -347.813621 27.178 -1749.758018 -1761.543892 -1771.620432 -1628.762360 19787 gdb_19788 CC1C2NC2C2CN12 3.00785 2.620710 1.843530 2.2244 70.20 -0.2189 0.0718 0.2907 786.5393 0.156417 -343.935324 -343.928700 -343.927756 -343.965658 27.023 -1684.384758 -1696.225853 -1706.302393 -1562.931646 19788 gdb_19789 CC1C2NC2C2NC12 2.96858 2.589240 1.807150 2.4679 70.36 -0.2213 0.0664 0.2878 796.6285 0.156424 -343.933695 -343.926988 -343.926043 -343.964174 27.225 -1683.362546 -1695.151558 -1705.227470 -1562.000423 19789 gdb_19790 CC1C2NC2C2OC12 3.04946 2.603900 1.832390 3.0961 66.43 -0.2384 0.0692 0.3076 775.5230 0.143735 -363.818946 -363.812337 -363.811393 -363.849394 26.400 -1623.627454 -1634.589409 -1644.072952 -1508.983442 19790 gdb_19791 CC1C2OC2C2CN12 3.08590 2.637690 1.869680 1.0269 66.41 -0.2240 0.0704 0.2944 765.5910 0.143543 -363.820080 -363.813521 -363.812576 -363.850425 26.280 -1624.339049 -1635.332380 -1644.815296 -1509.630404 19791 gdb_19792 CC1C2OC2C2OC12 3.12364 2.625820 1.858380 3.1060 62.52 -0.2599 0.0570 0.3168 754.5820 0.130986 -383.702823 -383.696309 -383.695365 -383.733236 25.604 -1563.030165 -1573.163180 -1582.053728 -1455.101755 19792 gdb_19793 OC1C2CC2C2CC12 2.83591 2.637360 1.805930 1.4751 69.43 -0.2429 0.0683 0.3111 792.7258 0.155842 -347.775863 -347.769133 -347.768189 -347.806345 27.639 -1745.196655 -1756.971862 -1767.048401 -1624.196605 19793 gdb_19794 OC1C2CC2C2NC12 2.98806 2.613000 1.842770 2.5710 65.78 -0.2336 0.0644 0.2981 766.2493 0.144977 -363.822862 -363.816460 -363.815516 -363.853074 26.422 -1626.084779 -1637.176629 -1646.660172 -1511.292676 19794 gdb_19795 OC1C2CC2C2OC12 3.07755 2.602120 1.855540 2.1177 62.02 -0.2516 0.0650 0.3166 748.7413 0.132084 -383.706396 -383.700007 -383.699063 -383.736669 25.786 -1565.272255 -1575.483709 -1584.374256 -1457.255993 19795 gdb_19796 OC1C2CC2N2CC12 2.94700 2.669680 1.860470 1.1836 66.05 -0.2262 0.0580 0.2843 763.3422 0.144095 -363.809980 -363.803427 -363.802483 -363.840294 26.684 -1618.001209 -1628.998304 -1638.481847 -1503.273111 19796 gdb_19797 OC1C2NC2C2NC12 2.99224 2.737370 1.887960 3.2610 62.56 -0.2238 0.0592 0.2830 739.4956 0.133409 -379.860373 -379.854111 -379.853167 -379.890454 25.590 -1501.019098 -1511.309618 -1520.200166 -1392.522165 19797 gdb_19798 OC1C2NC2C2OC12 3.07118 2.750400 1.912140 3.5908 58.73 -0.2402 0.0589 0.2991 719.5402 0.120648 -399.743741 -399.737562 -399.736618 -399.773811 24.801 -1440.102407 -1449.556458 -1457.854009 -1338.336135 19798 gdb_19799 OC1C2OC2C2OC12 3.15118 2.757450 1.931150 3.2556 54.92 -0.2545 0.0423 0.2968 701.0756 0.107836 -419.625517 -419.619413 -419.618468 -419.655592 24.045 -1378.186722 -1386.799283 -1394.503211 -1283.161151 19799 gdb_19800 N=C1OC2C3CC3C12 4.35194 2.037900 1.855320 2.8272 64.78 -0.2586 0.0222 0.2808 751.8327 0.120549 -362.614250 -362.608287 -362.607342 -362.644173 24.094 -1495.521492 -1505.111712 -1513.408636 -1393.919000 19800 gdb_19801 N=C1OC2C3CN3C12 4.38623 2.121890 1.894330 2.5513 61.70 -0.2504 0.0014 0.2518 723.0468 0.108752 -378.647967 -378.642119 -378.641175 -378.677796 23.267 -1368.075042 -1376.848245 -1384.552800 -1272.790937 19801 gdb_19802 N=C1OC2C3NC3C12 4.38923 2.100530 1.892780 4.0614 61.65 -0.2427 0.0264 0.2691 726.8905 0.108872 -378.648688 -378.642866 -378.641922 -378.678478 23.360 -1368.527476 -1377.316994 -1385.021550 -1273.218899 19802 gdb_19803 N=C1OC2C3OC3C12 4.45363 2.135160 1.920230 3.6187 57.82 -0.2645 0.0168 0.2813 705.6279 0.096144 -398.531715 -398.525995 -398.525051 -398.561478 22.542 -1307.396804 -1315.361775 -1322.473335 -1218.808848 19803 gdb_19804 O=C1CC2C1C1CN21 4.15786 2.014570 1.809300 1.2118 63.76 -0.2339 -0.0325 0.2014 758.0921 0.119390 -362.600722 -362.594552 -362.593608 -362.630918 24.586 -1487.032550 -1496.492876 -1504.790427 -1385.601368 19804 gdb_19805 O=C1CC2C3CC3C12 3.98733 2.013800 1.777800 2.9468 67.31 -0.2294 -0.0223 0.2071 782.2410 0.131145 -346.565034 -346.558731 -346.557787 -346.595371 25.400 -1613.242180 -1623.508228 -1632.398775 -1505.522103 19805 gdb_19806 O=C1CC2C3CC3N12 3.98938 2.223310 1.862220 3.6525 64.01 -0.2399 -0.0067 0.2332 738.7097 0.120176 -362.620539 -362.614495 -362.613551 -362.650550 24.141 -1499.467896 -1509.007288 -1517.304839 -1397.920625 19806 gdb_19807 O=C1CC2C3CN3C12 4.00734 2.106530 1.821350 3.1510 64.12 -0.2357 -0.0390 0.1967 751.9057 0.119404 -362.599404 -362.593213 -362.592269 -362.629620 24.583 -1486.205493 -1495.652641 -1503.950193 -1384.786861 19807 gdb_19808 O=C1CC2C3NC3C12 4.10153 2.050960 1.818650 4.0909 64.16 -0.2220 -0.0148 0.2071 756.1089 0.119620 -362.605335 -362.599166 -362.598222 -362.635574 24.640 -1489.927249 -1499.388202 -1507.685754 -1388.523050 19808 gdb_19809 O=C1CC2C3OC3C12 4.17331 2.075500 1.838860 3.7769 60.32 -0.2375 -0.0237 0.2138 735.9100 0.106791 -382.489050 -382.482963 -382.482018 -382.519298 23.891 -1429.228304 -1437.852160 -1445.556088 -1334.567316 19809 gdb_19810 O=C1CN2C3CC3C12 4.16766 2.039990 1.812740 2.2424 63.98 -0.2373 -0.0328 0.2045 757.2472 0.119473 -362.599070 -362.592939 -362.591995 -362.629246 24.417 -1485.995905 -1495.480704 -1503.778255 -1384.552173 19810 gdb_19811 O=C1NC2C3CC3C12 4.21406 2.044560 1.831020 3.7760 63.78 -0.2359 0.0257 0.2616 752.2504 0.120725 -362.637346 -362.631275 -362.630331 -362.667360 24.455 -1510.014440 -1519.536889 -1527.834440 -1408.469051 19811 gdb_19812 O=C1NC2C3CN3C12 4.24780 2.133450 1.871220 3.9656 60.68 -0.2444 0.0061 0.2505 723.0815 0.108965 -378.671373 -378.665425 -378.664481 -378.701284 23.598 -1382.762517 -1391.472970 -1399.177525 -1287.529869 19812 gdb_19813 O=C1NC2C3NC3C12 4.25071 2.115480 1.883160 4.8371 60.57 -0.2299 0.0264 0.2564 724.2614 0.109183 -378.674239 -378.668331 -378.667387 -378.704083 23.661 -1384.560958 -1393.296511 -1401.001066 -1289.286266 19813 gdb_19814 O=C1NC2C3OC3C12 4.31467 2.147800 1.907290 4.4204 56.81 -0.2464 0.0174 0.2638 703.7946 0.096422 -398.557464 -398.551654 -398.550709 -398.587283 22.870 -1323.554533 -1331.463029 -1338.573961 -1235.001718 19814 gdb_19815 O=C1OC2C3CC3C12 4.38448 2.048800 1.866800 4.2555 59.57 -0.2584 0.0041 0.2625 732.2021 0.108565 -382.518384 -382.512577 -382.511632 -382.548238 23.064 -1447.635653 -1456.435211 -1464.139139 -1352.727426 19815 gdb_19816 O=C1OC2C3CN3C12 4.42003 2.132620 1.905970 3.3543 56.53 -0.2610 -0.0167 0.2443 703.9213 0.096736 -398.551188 -398.545486 -398.544542 -398.580967 22.256 -1319.616286 -1327.592553 -1334.704113 -1231.038371 19816 gdb_19817 O=C1OC2C3NC3C12 4.41189 2.121840 1.909350 5.5755 56.47 -0.2474 0.0094 0.2568 706.1096 0.096867 -398.553233 -398.547567 -398.546623 -398.582957 22.337 -1320.899542 -1328.898400 -1336.009959 -1232.287114 19817 gdb_19818 O=C1OC2C3OC3C12 4.48763 2.151150 1.934950 5.1366 52.69 -0.2713 -0.0010 0.2703 685.7719 0.084139 -418.435579 -418.430014 -418.429070 -418.465277 21.517 -1259.341537 -1266.515220 -1273.033783 -1177.450357 19818 gdb_19819 CC1CC2C3CC3C12 3.45524 2.029580 1.739500 0.2526 77.19 -0.2300 0.0804 0.3105 862.0805 0.178718 -311.814801 -311.807798 -311.806854 -311.845483 28.852 -1905.963834 -1919.345463 -1930.607995 -1771.974347 19819 gdb_19820 CC1CC2C3OC3C12 3.51152 2.188030 1.851800 1.6869 70.06 -0.2497 0.0716 0.3213 799.8091 0.154415 -347.742646 -347.735891 -347.734947 -347.773169 27.271 -1724.352689 -1736.112208 -1746.188747 -1603.378366 19820 gdb_19821 CC1OC2C3CC3C12 3.68632 2.096080 1.838180 1.7113 70.21 -0.2416 0.0726 0.3142 806.7744 0.154877 -347.743054 -347.736353 -347.735409 -347.773509 27.173 -1724.608713 -1736.402117 -1746.478656 -1603.591719 19821 gdb_19822 CC1OC2C3CN3C12 3.75564 2.153220 1.864170 0.5521 66.77 -0.2288 0.0563 0.2851 781.4365 0.143019 -363.777646 -363.771003 -363.770059 -363.808119 26.429 -1597.711333 -1608.651952 -1618.135495 -1483.083009 19822 gdb_19823 CC1OC2C3NC3C12 3.64169 2.201750 1.884260 2.9174 67.15 -0.2282 0.0676 0.2958 778.1537 0.143104 -363.779379 -363.772783 -363.771839 -363.809759 26.469 -1598.798806 -1609.768918 -1619.252462 -1484.112123 19823 gdb_19824 CC1OC2C3OC3C12 3.67037 2.266120 1.929430 2.6737 63.15 -0.2458 0.0543 0.3000 752.2733 0.130369 -383.664251 -383.657757 -383.656813 -383.694585 25.672 -1538.825888 -1548.971454 -1557.862001 -1430.847904 19824 gdb_19825 OC1CC2C1C1CN21 4.67253 1.732210 1.609800 2.0267 66.66 -0.2241 0.0650 0.2891 837.7401 0.143251 -363.778874 -363.772260 -363.771316 -363.809265 26.820 -1598.481914 -1609.440731 -1618.924274 -1483.802134 19825 gdb_19826 OC1CC2C3CC3C12 3.46112 2.173320 1.827910 1.2583 70.16 -0.2299 0.0674 0.2973 798.2806 0.155172 -347.740830 -347.734132 -347.733188 -347.771227 27.562 -1723.213133 -1735.008419 -1745.084959 -1602.159744 19826 gdb_19827 OC1CC2C3CN3C12 3.51946 2.242450 1.856520 2.9074 66.62 -0.2190 0.0547 0.2736 772.0198 0.143524 -363.776906 -363.770312 -363.769368 -363.807220 26.727 -1597.246976 -1608.218343 -1617.701887 -1482.518878 19827 gdb_19828 OC1CC2C3NC3C12 3.45516 2.321200 1.923920 3.2119 66.45 -0.2275 0.0643 0.2918 756.6878 0.144467 -363.788480 -363.782277 -363.781333 -363.818429 25.962 -1604.509765 -1615.726488 -1625.210032 -1489.552626 19828 gdb_19829 OC1CC2C3OC3C12 3.51332 2.351230 1.953200 2.7590 62.49 -0.2461 0.0632 0.3093 736.1343 0.131517 -383.671733 -383.665541 -383.664596 -383.701732 25.429 -1543.520910 -1553.855984 -1562.745904 -1435.332711 19829 gdb_19830 OC1CN2C3CC3C12 3.57109 2.234220 1.880430 1.4105 66.89 -0.2146 0.0562 0.2707 768.6908 0.143555 -363.777006 -363.770460 -363.769516 -363.807290 26.575 -1597.309727 -1608.311215 -1617.794758 -1482.562804 19830 gdb_19831 C1C2C=CC3CC3C12 3.31439 2.491590 1.740980 0.4267 76.05 -0.2213 0.0253 0.2465 798.9679 0.157115 -310.657003 -310.650763 -310.649819 -310.686955 26.290 -1807.286788 -1819.370102 -1829.446641 -1686.210182 19831 gdb_19832 C1C2C=CC3NC3C12 3.33123 2.594700 1.781890 1.4660 72.68 -0.2262 0.0170 0.2432 770.8936 0.145825 -326.699740 -326.693689 -326.692745 -326.729519 25.356 -1685.500469 -1696.813201 -1706.296745 -1570.692678 19832 gdb_19833 C1C2C=CC3OC3C12 3.36058 2.654830 1.812140 1.8709 68.65 -0.2380 0.0019 0.2399 748.2046 0.133122 -346.584834 -346.578892 -346.577948 -346.614550 24.567 -1625.666859 -1636.159436 -1645.049984 -1517.557098 19833 gdb_19834 N1C2C=CC3NC3C12 3.36885 2.675960 1.819510 2.8259 68.76 -0.2268 0.0012 0.2281 742.5639 0.134713 -342.743509 -342.737648 -342.736704 -342.773141 24.312 -1564.361739 -1574.904518 -1583.795065 -1455.839078 19834 gdb_19835 N1C2C=CC3OC3C12 3.40383 2.730340 1.847100 2.4771 64.85 -0.2396 -0.0144 0.2252 721.2510 0.121979 -362.626861 -362.621102 -362.620157 -362.656440 23.537 -1503.435008 -1513.153240 -1521.450164 -1401.616653 19835 gdb_19836 O1C2C=CC3OC3C12 3.46219 2.738960 1.844900 3.2018 61.32 -0.2598 -0.0206 0.2392 709.3054 0.108624 -382.501618 -382.495870 -382.494925 -382.531265 23.018 -1437.114837 -1445.951418 -1453.655346 -1342.076716 19836 gdb_19837 C1C2C3NC3CCN12 3.27639 2.454460 1.761820 1.9706 70.37 -0.2190 0.0670 0.2860 792.3049 0.157730 -343.935001 -343.928711 -343.927767 -343.965036 26.084 -1684.182073 -1696.232756 -1706.309295 -1562.541336 19837 gdb_19838 C1C2C3OC3CCN12 3.28401 2.507960 1.784230 1.1700 66.55 -0.2286 0.0667 0.2953 771.4282 0.144806 -363.819637 -363.813389 -363.812445 -363.849728 25.382 -1624.061063 -1635.249548 -1644.733092 -1509.193030 19838 gdb_19839 C1C2CCC3CC3C12 3.12632 2.350370 1.692170 0.2818 76.79 -0.2377 0.0792 0.3168 847.0506 0.180925 -311.857118 -311.850577 -311.849633 -311.887277 27.806 -1932.518132 -1946.189671 -1957.452202 -1798.200458 19839 gdb_19840 C1C2CCC3OC3C12 3.24606 2.464020 1.761140 1.7786 69.87 -0.2532 0.0839 0.3371 795.8310 0.156812 -347.788896 -347.782562 -347.781618 -347.818995 26.137 -1753.374980 -1765.398680 -1775.475220 -1632.134594 19840 gdb_19841 C1C2COC3CC3C12 3.33690 2.456430 1.793620 1.3970 70.23 -0.2365 0.0824 0.3189 787.7382 0.156595 -347.776240 -347.769960 -347.769015 -347.806202 26.277 -1745.433226 -1757.490812 -1767.566724 -1624.106871 19841 gdb_19842 C1C2OCC3CN3C12 3.35397 2.542120 1.814030 1.3387 66.63 -0.2184 0.0828 0.3012 762.9066 0.144767 -363.802762 -363.796624 -363.795679 -363.832594 25.515 -1613.471849 -1624.729360 -1634.212276 -1498.441291 19842 gdb_19843 C1C2OCC3NC3C12 3.33872 2.542970 1.812790 2.6729 67.16 -0.2337 0.0700 0.3037 765.8015 0.145133 -363.817850 -363.811676 -363.810732 -363.847788 25.429 -1622.939704 -1634.174626 -1643.658169 -1507.975663 19843 gdb_19844 C1C2OCC3OC3C12 3.38103 2.589250 1.836030 2.4461 63.37 -0.2523 0.0826 0.3349 745.0142 0.132300 -383.702262 -383.696150 -383.695206 -383.732217 24.674 -1562.678133 -1573.063407 -1581.953954 -1454.462323 19844 gdb_19845 C1CC2NC2C2NC12 3.25749 2.440880 1.740280 2.3682 70.46 -0.2261 0.0664 0.2925 798.8534 0.158090 -343.941713 -343.935434 -343.934490 -343.971751 26.096 -1688.393913 -1700.451499 -1710.528038 -1566.755059 19845 gdb_19846 C1CC2OC2C2NC12 3.30185 2.489990 1.766510 3.0739 66.66 -0.2402 0.0679 0.3081 776.8453 0.145285 -363.826702 -363.820497 -363.819553 -363.856742 25.316 -1628.494414 -1639.709882 -1649.193426 -1513.594379 19846 gdb_19847 C1CC2OC2C2OC12 3.31155 2.540000 1.786950 3.1960 62.68 -0.2652 0.0632 0.3284 756.4966 0.132490 -383.710023 -383.703893 -383.702949 -383.740070 24.554 -1567.548230 -1577.922209 -1586.812756 -1459.390151 19847 gdb_19848 C1C2C1C1=CCCC21 4.53622 1.939670 1.635230 0.4462 77.83 -0.2198 0.0211 0.2409 837.9562 0.156303 -310.625639 -310.619383 -310.618439 -310.655660 26.035 -1787.605596 -1799.678869 -1809.755409 -1666.572288 19848 gdb_19849 C1C2C1C1=CCOC21 4.66462 2.053470 1.734050 1.5135 70.45 -0.2278 0.0041 0.2319 777.9783 0.132294 -346.541279 -346.535241 -346.534297 -346.571207 24.392 -1598.335704 -1608.768041 -1617.658589 -1490.358975 19849 gdb_19850 C1C2C3CCN=C3N12 4.66325 2.085230 1.745620 3.2961 68.40 -0.2357 -0.0006 0.2351 771.9139 0.133331 -342.721683 -342.715703 -342.714759 -342.751507 24.170 -1550.665728 -1561.133833 -1570.024380 -1442.263548 19850 gdb_19851 C1CC2C3NC3C2=C1 4.60372 1.970600 1.658420 1.4399 74.47 -0.2231 0.0136 0.2366 814.2275 0.144702 -326.660010 -326.653853 -326.652909 -326.689994 25.317 -1660.569537 -1671.815753 -1681.299296 -1545.890384 19851 gdb_19852 C1CC2C3OC3C2=C1 4.64803 1.996230 1.673450 1.4937 70.16 -0.2361 0.0034 0.2395 792.9232 0.132019 -346.543223 -346.537168 -346.536224 -346.573170 24.527 -1599.555582 -1609.977251 -1618.867798 -1491.590776 19852 gdb_19853 C1OC2C3NC3C2=C1 4.72934 2.074610 1.748610 2.2412 67.23 -0.2272 -0.0025 0.2247 758.4230 0.120501 -362.572684 -362.566709 -362.565765 -362.602649 23.717 -1469.438453 -1479.021143 -1487.318694 -1367.862316 19853 gdb_19854 C1OC2C3OC3C2=C1 4.78589 2.099960 1.761320 2.0914 63.00 -0.2394 -0.0123 0.2271 738.3626 0.107778 -382.454993 -382.449116 -382.448172 -382.484918 22.944 -1407.857230 -1416.612863 -1424.317418 -1312.993557 19854 gdb_19855 C1C2C1C1C=CCC21 3.84611 2.222370 1.943300 0.2477 74.87 -0.2354 0.0278 0.2632 771.4986 0.156803 -310.646741 -310.640683 -310.639739 -310.676536 25.505 -1800.847291 -1813.044811 -1823.121350 -1679.672166 19855 gdb_19856 C1C2C1C1N=COC21 4.12102 2.392830 2.103660 1.8026 62.66 -0.2469 0.0198 0.2667 690.2728 0.121979 -362.640089 -362.634532 -362.633588 -362.669534 22.637 -1511.735697 -1521.580686 -1529.878237 -1409.833255 19856 gdb_19857 C1C=CC2C3OC3C12 3.94390 2.323370 2.007240 1.6665 67.84 -0.2372 0.0265 0.2637 726.2720 0.132446 -346.569326 -346.563452 -346.562508 -346.599064 24.018 -1615.935449 -1626.470698 -1635.361245 -1507.839494 19857 gdb_19858 N1C2C1C1N=COC21 4.16468 2.474460 2.165850 3.0017 59.58 -0.2384 0.0262 0.2647 664.1265 0.110295 -378.675325 -378.669908 -378.668964 -378.704636 21.896 -1385.242433 -1394.286092 -1401.990648 -1289.633279 19858 gdb_19859 O1C2C1C1N=COC21 4.21167 2.530720 2.200280 2.6447 55.83 -0.2536 0.0168 0.2704 643.1318 0.097511 -398.558806 -398.553487 -398.552543 -398.588081 21.092 -1324.396650 -1332.613253 -1339.724812 -1235.502470 19859 gdb_19860 C1C2C1C1CCCC21 3.86211 1.999720 1.724070 0.2471 76.70 -0.2397 0.0818 0.3215 849.5564 0.180860 -311.851344 -311.844954 -311.844010 -311.881520 27.023 -1928.894895 -1942.661187 -1953.923719 -1794.587889 19860 gdb_19861 C1C2C1C1COCC21 3.69066 2.204090 1.997390 1.6364 69.76 -0.2300 0.0858 0.3158 766.4806 0.156854 -347.772928 -347.766732 -347.765787 -347.802983 25.399 -1743.354916 -1755.465213 -1765.541125 -1622.086920 19861 gdb_19862 C1C2C1C1OCCC21 3.70489 2.183720 1.928920 1.5767 69.35 -0.2357 0.0811 0.3168 778.3208 0.156750 -347.773873 -347.767489 -347.766545 -347.804432 25.531 -1743.947912 -1755.940237 -1766.016776 -1622.996180 19862 gdb_19863 C1C2C1C1OCOC21 4.15421 2.236920 1.942540 1.3635 62.63 -0.2551 0.0815 0.3366 733.6000 0.132917 -383.702353 -383.696390 -383.695446 -383.732342 23.759 -1562.735236 -1573.214009 -1582.104556 -1454.540762 19863 gdb_19864 C1C2C3COCC3N12 3.77846 2.259990 2.038210 1.4958 66.11 -0.2322 0.0797 0.3119 739.3406 0.145368 -363.810573 -363.804556 -363.803612 -363.840440 24.461 -1618.373321 -1629.706761 -1639.190305 -1503.364727 19864 gdb_19865 C1C2C3OCCC3N12 3.79791 2.236870 1.966150 0.9378 65.76 -0.2356 0.0715 0.3071 750.9720 0.145114 -363.810646 -363.804429 -363.803485 -363.841002 24.667 -1618.419130 -1629.627068 -1639.110611 -1503.717387 19865 gdb_19866 C1CC2C3NC3C2O1 3.71970 2.272880 2.013260 2.4053 66.25 -0.2197 0.0742 0.2939 745.3287 0.145479 -363.813830 -363.807741 -363.806797 -363.843874 24.672 -1620.417118 -1631.705378 -1641.188921 -1505.519593 19866 gdb_19867 C1CC2C3OC3C2C1 3.95257 2.094660 1.790870 1.7084 69.68 -0.2490 0.0855 0.3345 798.4064 0.156549 -347.776999 -347.770785 -347.769841 -347.807133 25.532 -1745.909506 -1758.008507 -1768.085046 -1624.691082 19867 gdb_19868 C1CC2C3OC3C2O1 3.75277 2.324990 2.050690 2.1536 62.38 -0.2333 0.0751 0.3084 722.4744 0.132631 -383.697972 -383.691973 -383.691029 -383.727986 23.922 -1559.986119 -1570.442301 -1579.332849 -1451.807332 19868 gdb_19869 C1OC2C3NC3C2O1 3.92919 2.358090 2.091190 2.7644 59.22 -0.2247 0.0695 0.2942 696.9715 0.121486 -399.737461 -399.731675 -399.730731 -399.767242 23.019 -1436.161651 -1445.862312 -1454.159864 -1334.214028 19869 gdb_19870 C1OC2C3OC3C2O1 3.96743 2.415400 2.130630 2.2126 55.37 -0.2377 0.0616 0.2993 674.3841 0.108652 -419.620482 -419.614786 -419.613842 -419.650236 22.240 -1375.027214 -1383.895798 -1391.600354 -1279.800213 19870 gdb_19871 C1OCC2C3NC3C12 4.09509 2.098690 1.827380 3.1384 66.16 -0.2212 0.0730 0.2942 770.8525 0.145545 -363.808321 -363.802237 -363.801292 -363.838401 24.618 -1616.960171 -1628.251568 -1637.734484 -1502.085236 19871 gdb_19872 C1OCC2C3OC3C12 4.14591 2.136120 1.850650 2.5497 62.32 -0.2401 0.0723 0.3124 748.9241 0.132728 -383.692673 -383.686673 -383.685729 -383.722736 23.847 -1556.660949 -1567.116504 -1576.007051 -1448.512910 19872 gdb_19873 CC1C2C3NC3CN12 3.33834 2.164530 1.963140 2.1227 70.72 -0.2112 0.0699 0.2812 793.4377 0.156181 -343.928302 -343.921506 -343.920562 -343.958917 27.205 -1679.978390 -1691.711553 -1701.788093 -1558.701608 19873 gdb_19874 CC1C2C3OC3CN12 3.35873 2.226660 2.013010 0.7568 66.82 -0.2187 0.0649 0.2836 767.6799 0.143390 -363.814103 -363.807401 -363.806457 -363.844686 26.425 -1620.588428 -1631.492025 -1640.975568 -1506.029130 19874 gdb_19875 CC1C2CC3CC3C12 3.17502 2.051470 1.848670 0.2294 76.92 -0.2353 0.0764 0.3117 854.0542 0.179828 -311.844442 -311.837485 -311.836541 -311.875096 28.707 -1924.563828 -1937.974323 -1949.236854 -1790.556771 19875 gdb_19876 CC1C2CC3OC3C12 3.25104 2.179730 1.945870 1.8108 70.09 -0.2511 0.0791 0.3302 798.3547 0.155389 -347.778239 -347.771417 -347.770473 -347.808943 27.195 -1746.687617 -1758.405092 -1768.481632 -1625.826873 19876 gdb_19877 CC1C2OC3CC3C12 3.37192 2.122140 1.944920 1.3235 70.02 -0.2326 0.0813 0.3139 800.6150 0.155243 -347.762644 -347.755883 -347.754938 -347.793192 27.349 -1736.901614 -1748.657367 -1758.733279 -1615.942979 19877 gdb_19878 CN1C2CC3NC3C12 3.32245 2.204980 1.968780 2.3692 70.78 -0.2018 0.0703 0.2722 788.3565 0.155881 -343.922776 -343.915900 -343.914955 -343.953555 27.276 -1676.510775 -1688.193738 -1698.269650 -1555.336905 19878 gdb_19879 CN1C2CC3OC3C12 3.35187 2.265380 2.020710 1.7736 66.82 -0.2151 0.0652 0.2803 762.4541 0.143098 -363.808618 -363.801836 -363.800891 -363.839391 26.487 -1617.146541 -1627.999937 -1637.482853 -1502.706470 19879 gdb_19880 OC1C2CC3CC3C12 3.25090 2.163470 1.941150 1.4996 69.83 -0.2336 0.0708 0.3044 793.4858 0.156044 -347.772823 -347.766115 -347.765171 -347.803255 27.467 -1743.289028 -1755.078040 -1765.154579 -1622.257602 19880 gdb_19881 OC1C2CC3CN3C12 3.33335 2.224430 1.992190 2.6674 66.52 -0.2210 0.0639 0.2849 764.5905 0.144257 -363.807296 -363.800725 -363.799781 -363.837617 26.566 -1616.316974 -1627.302774 -1636.786318 -1501.593269 19881 gdb_19882 OC1C2CC3NC3C12 3.26697 2.311160 2.032150 3.5316 66.24 -0.2193 0.0608 0.2801 752.6425 0.145200 -363.825146 -363.819014 -363.818070 -363.855075 25.647 -1627.518010 -1638.779287 -1648.262830 -1512.548321 19882 gdb_19883 OC1C2CC3OC3C12 3.31237 2.333300 2.060440 3.1233 62.37 -0.2333 0.0692 0.3025 733.6457 0.132383 -383.708250 -383.702132 -383.701188 -383.738190 25.186 -1566.435656 -1576.817165 -1585.707713 -1458.210434 19883 gdb_19884 OC1C2CN3CC3C12 3.39100 2.178680 1.974160 2.3217 66.51 -0.2144 0.0646 0.2789 767.6154 0.144445 -363.810107 -363.803580 -363.802636 -363.840390 26.452 -1618.080902 -1629.094313 -1638.577856 -1503.333351 19884 gdb_19885 OC1C2OC3CC3C12 3.45857 2.235940 2.082050 1.6088 62.45 -0.2347 0.0768 0.3115 735.9369 0.131846 -383.688955 -383.682644 -383.681700 -383.719043 25.769 -1554.327870 -1564.588270 -1573.478818 -1446.195519 19885 gdb_19886 C#CC1C2C3CC3C12 4.00488 1.901650 1.578790 0.9897 73.97 -0.2137 0.0418 0.2554 837.6115 0.130192 -309.351509 -309.344766 -309.343822 -309.382030 27.455 -1615.929174 -1625.919745 -1634.810292 -1508.580582 19886 gdb_19887 C#CC1C2C3CC3N12 4.11524 1.966760 1.623870 1.4459 70.85 -0.2213 0.0228 0.2441 805.8539 0.118311 -325.387942 -325.381311 -325.380367 -325.418391 26.597 -1490.187038 -1499.358709 -1507.656261 -1389.170639 19887 gdb_19888 C#CC1C2C3CN3C12 4.19869 1.900620 1.592930 1.3032 70.77 -0.2274 0.0319 0.2594 815.4709 0.118525 -325.390038 -325.383432 -325.382488 -325.420486 26.481 -1491.502297 -1500.689656 -1508.987208 -1390.485270 19888 gdb_19889 C#CC1C2C3NC3C12 4.13446 1.955270 1.630420 2.5608 70.90 -0.2049 0.0458 0.2507 806.6510 0.118446 -325.388522 -325.381908 -325.380964 -325.418931 26.686 -1490.550993 -1499.733332 -1508.030884 -1389.509494 19889 gdb_19890 C#CC1C2C3OC3C12 4.16008 2.030530 1.684330 2.5047 66.70 -0.2286 0.0345 0.2631 775.7699 0.105821 -345.274853 -345.268354 -345.267410 -345.305208 25.837 -1431.493611 -1439.859561 -1447.564117 -1337.155791 19890 gdb_19891 N#CC1C2C3CC3C12 3.99636 1.951720 1.611980 4.4051 68.28 -0.2344 0.0213 0.2557 806.0454 0.119988 -325.460385 -325.454012 -325.453068 -325.490735 25.302 -1535.645672 -1544.979241 -1553.276793 -1434.567150 19891 gdb_19892 N#CC1C2C3CC3N12 4.10276 2.021400 1.658920 3.5827 65.21 -0.2450 0.0005 0.2456 774.7811 0.108008 -341.494449 -341.488174 -341.487230 -341.524731 24.510 -1408.416968 -1416.922852 -1424.627408 -1313.673149 19892 gdb_19893 N#CC1C2C3CN3C12 4.18947 1.947870 1.625030 3.5383 65.21 -0.2475 0.0109 0.2584 784.6817 0.108284 -341.497656 -341.491415 -341.490471 -341.527938 24.353 -1410.429389 -1418.956609 -1426.661164 -1315.685570 19893 gdb_19894 N#CC1C2C3NC3C12 4.15142 2.018110 1.676910 5.7997 65.27 -0.2284 0.0269 0.2553 771.3925 0.108338 -341.499395 -341.493186 -341.492242 -341.529583 24.471 -1411.520627 -1420.067927 -1427.772483 -1316.717822 19894 gdb_19895 N#CC1C2C3OC3C12 4.17849 2.088000 1.727040 5.9239 61.20 -0.2584 0.0146 0.2731 743.5055 0.095677 -361.383936 -361.377830 -361.376885 -361.414078 23.647 -1351.340004 -1359.063385 -1366.174317 -1263.245898 19895 gdb_19896 O=CC1C2C3CC3C12 4.08175 1.766330 1.544270 3.1043 68.40 -0.2203 -0.0248 0.1954 849.8370 0.129924 -346.526651 -346.519829 -346.518885 -346.558267 26.283 -1589.156502 -1599.096872 -1607.987420 -1482.239009 19896 gdb_19897 O=CC1C2C3CC3N12 3.90535 2.043070 1.698920 2.9709 64.98 -0.2319 -0.0328 0.1991 782.1881 0.117946 -362.561680 -362.554908 -362.553964 -362.593026 25.485 -1462.533344 -1471.615909 -1479.913461 -1361.823797 19897 gdb_19898 O=CC1C2C3CN3C12 3.95063 1.963470 1.664800 1.8369 65.01 -0.2300 -0.0328 0.1972 792.9125 0.118180 -362.564188 -362.557379 -362.556434 -362.595950 25.390 -1464.107136 -1473.166484 -1481.463408 -1363.658633 19898 gdb_19899 O=CC1C2C3NC3C12 4.06192 1.996700 1.715620 4.4672 65.26 -0.2186 0.0103 0.2289 777.6193 0.118870 -362.573095 -362.566709 -362.565765 -362.603616 25.130 -1469.696359 -1479.021143 -1487.318694 -1368.469117 19899 gdb_19900 O=CC1C2C3OC3C12 4.12040 2.029300 1.745130 4.3634 60.92 -0.2324 -0.0038 0.2286 756.0478 0.106108 -382.456980 -382.450627 -382.449683 -382.487619 24.421 -1409.104090 -1417.561029 -1425.265584 -1314.688458 19900 gdb_19901 O=CN1C2C3CC3C12 6.09559 1.437260 1.410760 3.6984 67.08 -0.2309 0.0040 0.2349 896.4234 0.118677 -362.590111 -362.583573 -362.582629 -362.620883 25.246 -1480.374052 -1489.603455 -1497.901006 -1379.304315 19901 gdb_19902 O=CN1C2C3NC3C12 4.16025 2.109200 1.817640 5.1562 61.98 -0.2346 0.0288 0.2635 737.1242 0.107382 -378.629322 -378.623123 -378.622179 -378.659549 24.174 -1356.375136 -1364.928084 -1372.632639 -1261.340781 19902 gdb_19903 O=CN1C2C3OC3C12 6.33317 1.461390 1.428490 4.2970 59.70 -0.2452 0.0027 0.2478 854.8716 0.094210 -398.504519 -398.498188 -398.497244 -398.535212 23.754 -1290.331069 -1297.912633 -1305.024192 -1202.326697 19903 gdb_19904 CCC1C2C3CC3C12 4.37113 1.444120 1.305200 0.2243 78.05 -0.2032 0.0799 0.2831 1034.9747 0.177795 -311.788593 -311.781025 -311.780081 -311.820617 30.020 -1889.518078 -1902.545165 -1913.807696 -1756.370708 19904 gdb_19905 CCC1C2C3CC3N12 4.46625 1.497050 1.345340 1.5145 74.64 -0.2132 0.0651 0.2783 997.0095 0.166031 -327.826999 -327.819570 -327.818626 -327.858805 29.170 -1765.014017 -1777.239147 -1787.908683 -1638.107224 19905 gdb_19906 CCC1C2C3CN3C12 4.57155 1.448750 1.319840 1.6700 74.77 -0.2176 0.0666 0.2842 1008.9989 0.166198 -327.827648 -327.820241 -327.819297 -327.859418 29.025 -1765.421270 -1777.660206 -1788.329741 -1638.491887 19906 gdb_19907 CCC1C2C3NC3C12 4.43069 1.499900 1.351560 1.7418 74.69 -0.2037 0.0729 0.2766 994.6278 0.165826 -327.830471 -327.822966 -327.822022 -327.862887 29.339 -1767.192728 -1779.370168 -1790.039704 -1640.668716 19907 gdb_19908 CCC1C2C3OC3C12 4.46779 1.539210 1.385500 1.7462 70.56 -0.2280 0.0572 0.2852 962.6930 0.153140 -347.717121 -347.709709 -347.708765 -347.749725 28.536 -1708.335522 -1719.682767 -1729.759306 -1588.667045 19908 gdb_19909 CCN1C2C3CC3C12 4.56686 1.504250 1.370050 0.8499 75.62 -0.2089 0.0689 0.2778 987.8404 0.165336 -327.825551 -327.818058 -327.817114 -327.857300 29.488 -1764.105384 -1776.290354 -1786.959889 -1637.162823 19909 gdb_19910 CCN1C2C3NC3C12 4.60891 1.566610 1.420140 2.2272 72.17 -0.2011 0.0626 0.2637 947.8077 0.153499 -343.866516 -343.859144 -343.858200 -343.898295 28.750 -1641.207119 -1652.578837 -1662.655377 -1520.660757 19910 gdb_19911 CCN1C2C3OC3C12 4.63943 1.607250 1.454720 1.5436 68.08 -0.2165 0.0467 0.2632 917.2156 0.140860 -363.752087 -363.744829 -363.743884 -363.783841 27.903 -1581.672830 -1592.227531 -1601.710447 -1467.848345 19911 gdb_19912 COC1C2C3CC3C12 4.03555 1.756550 1.559980 1.2076 71.10 -0.2048 0.0755 0.2803 890.9233 0.153612 -347.709616 -347.702303 -347.701359 -347.741153 28.375 -1703.626067 -1715.035435 -1725.111975 -1583.288038 19912 gdb_19913 COC1C2C3CN3C12 4.21228 1.754550 1.564950 1.5006 67.85 -0.2226 0.0605 0.2831 871.0993 0.142033 -363.747524 -363.740350 -363.739406 -363.779005 27.381 -1578.809506 -1589.416919 -1598.900462 -1464.813711 19913 gdb_19914 COC1C2C3NC3C12 3.90826 1.903910 1.659690 2.2867 67.71 -0.1989 0.0665 0.2654 840.0447 0.141731 -363.743112 -363.735851 -363.734907 -363.774835 27.652 -1576.040937 -1586.593756 -1596.077299 -1462.196999 19914 gdb_19915 COC1C2C3OC3C12 4.04535 1.896620 1.671690 2.4261 63.83 -0.2210 0.0528 0.2738 823.4615 0.129006 -383.629473 -383.622314 -383.621370 -383.661194 26.864 -1517.002380 -1526.730652 -1535.621200 -1409.894751 19915 gdb_19916 OCC1C2C3CC3C12 4.47895 1.460440 1.318010 1.1681 70.76 -0.2076 0.0765 0.2841 974.4440 0.154174 -347.709334 -347.702014 -347.701070 -347.740962 28.791 -1703.449109 -1714.854085 -1724.930625 -1583.168184 19916 gdb_19917 OCC1C2C3CC3N12 4.55024 1.506940 1.356430 1.3959 67.13 -0.2203 0.0598 0.2801 939.1785 0.142623 -363.747979 -363.740848 -363.739904 -363.779462 27.850 -1579.095023 -1589.729418 -1599.212962 -1465.100483 19917 gdb_19918 OCC1C2C3CN3C12 4.69136 1.464260 1.330500 1.8418 67.52 -0.2209 0.0633 0.2842 949.7797 0.142529 -363.748050 -363.740870 -363.739926 -363.779542 27.810 -1579.139576 -1589.743223 -1599.226767 -1465.150684 19918 gdb_19919 OCC1C2C3NC3C12 4.49333 1.515320 1.366320 3.0756 67.19 -0.2107 0.0683 0.2790 934.8544 0.142580 -363.753252 -363.746072 -363.745127 -363.785015 28.010 -1582.403878 -1593.007525 -1602.490441 -1468.585041 19919 gdb_19920 OCC1C2C3OC3C12 4.52887 1.553140 1.400920 2.8199 63.15 -0.2316 0.0521 0.2837 904.3773 0.129869 -383.639283 -383.632166 -383.631222 -383.671355 27.224 -1523.158243 -1532.912871 -1541.803418 -1416.270870 19920 gdb_19921 C1C2C=C3CCC3C12 4.28006 2.062780 1.694300 0.4399 77.42 -0.2169 0.0200 0.2369 817.3115 0.156571 -310.636531 -310.630356 -310.629411 -310.666422 25.947 -1794.440424 -1806.564526 -1816.640438 -1673.325540 19921 gdb_19922 C1C2C=C3COC3C12 4.38074 2.161010 1.775260 1.4272 69.88 -0.2316 0.0000 0.2316 763.1323 0.132757 -346.549123 -346.543173 -346.542229 -346.578913 24.264 -1603.257885 -1613.745443 -1622.635990 -1495.194560 19922 gdb_19923 C1C2N=C3OCC3C12 4.54607 2.185250 1.790010 3.5288 64.53 -0.2378 0.0083 0.2462 740.8592 0.121347 -362.615971 -362.610242 -362.609298 -362.645563 23.320 -1496.601435 -1506.338492 -1514.636044 -1394.791237 19923 gdb_19924 C1CC2=CC3NC3C12 4.33617 2.119520 1.731380 1.0975 73.97 -0.2235 0.0138 0.2373 789.7101 0.145215 -326.676214 -326.670180 -326.669236 -326.706025 25.082 -1670.737692 -1682.061092 -1691.544636 -1555.949981 19924 gdb_19925 C1CC2=CC3OC3C12 4.38479 2.151270 1.751310 1.5937 69.85 -0.2361 0.0003 0.2364 768.2991 0.132498 -346.560437 -346.554502 -346.553558 -346.590209 24.300 -1610.357521 -1620.854492 -1629.745039 -1502.282901 19925 gdb_19926 C1OC2C3NC3C=C12 4.48114 2.178690 1.777800 2.2988 66.49 -0.2358 -0.0054 0.2304 745.7434 0.121247 -362.584115 -362.578293 -362.577349 -362.613834 23.444 -1476.611508 -1486.290207 -1494.587759 -1374.881004 19926 gdb_19927 C1OC2C3OC3C=C12 4.54025 2.205660 1.791840 2.4246 62.44 -0.2504 -0.0193 0.2310 726.3652 0.108476 -382.466710 -382.460975 -382.460030 -382.496414 22.679 -1415.209753 -1424.054492 -1431.758420 -1320.207400 19927 gdb_19928 C1C2C3COC3CN12 3.76155 2.322060 1.948520 1.6186 66.10 -0.2279 0.0766 0.3044 745.4048 0.145352 -363.818855 -363.812885 -363.811941 -363.848690 24.361 -1623.570351 -1634.933284 -1644.416827 -1508.541676 19928 gdb_19929 C1C2C3OCC3CN12 3.78250 2.293980 1.875790 1.3654 65.90 -0.2301 0.0609 0.2910 757.0972 0.145142 -363.816218 -363.810090 -363.809146 -363.846525 24.448 -1621.915610 -1633.179396 -1642.662940 -1507.183119 19929 gdb_19930 C1C2CC3CCC3C12 3.46765 2.202090 1.802610 0.2630 76.52 -0.2568 0.0774 0.3342 828.8158 0.180610 -311.857965 -311.851496 -311.850552 -311.888219 27.185 -1933.049632 -1946.766351 -1958.028883 -1798.791572 19930 gdb_19931 C1C2CC3COC3C12 3.60542 2.292640 1.842980 1.8547 69.34 -0.2426 0.0723 0.3149 781.9837 0.156814 -347.781980 -347.775715 -347.774771 -347.812323 25.407 -1749.035128 -1761.102126 -1771.178665 -1627.947854 19931 gdb_19932 C1C2CC3OCC3C12 3.60043 2.314220 1.906870 1.7408 69.62 -0.2438 0.0787 0.3225 771.3600 0.156994 -347.783833 -347.777709 -347.776765 -347.813788 25.318 -1750.197902 -1762.353379 -1772.429918 -1628.867154 19932 gdb_19933 C1C2CC3OCC3N12 3.67167 2.418040 1.964920 0.7396 66.23 -0.2293 0.0814 0.3106 739.5698 0.145216 -363.819852 -363.813895 -363.812951 -363.849639 24.432 -1624.195977 -1635.567068 -1645.050612 -1509.137182 19933 gdb_19934 C1C2OC3CCC3C12 3.63845 2.281110 1.877920 1.3869 69.42 -0.2278 0.0754 0.3032 779.0647 0.156286 -347.778600 -347.772348 -347.771404 -347.808770 25.811 -1746.914147 -1758.989303 -1769.065843 -1625.718314 19934 gdb_19935 C1C2OC3COC3C12 3.80725 2.376430 1.927180 1.1726 62.61 -0.2399 0.0651 0.3050 731.9231 0.132375 -383.701336 -383.695307 -383.694363 -383.731492 24.058 -1562.097059 -1572.534416 -1581.424964 -1454.007379 19935 gdb_19936 C1CC2C3OC3CC12 3.57567 2.327150 1.903450 1.7590 69.70 -0.2534 0.0848 0.3382 773.5111 0.156552 -347.788802 -347.782576 -347.781632 -347.818925 25.507 -1753.315994 -1765.407465 -1775.484005 -1632.090668 19936 gdb_19937 C1CN2CC3OC3C12 3.73791 2.395710 1.955730 0.9464 66.70 -0.2092 0.0882 0.2974 743.1392 0.145003 -363.826075 -363.820032 -363.819087 -363.856019 24.462 -1628.100966 -1639.418091 -1648.901007 -1513.140690 19937 gdb_19938 C1OC2C3NC3CC12 3.66994 2.346270 1.901830 2.7279 66.20 -0.2290 0.0678 0.2967 753.5500 0.145598 -363.822652 -363.816647 -363.815703 -363.852567 24.500 -1625.953003 -1637.293973 -1646.777516 -1510.974529 19938 gdb_19939 C1OC2C3OC3CC12 3.72492 2.395010 1.938250 3.0193 62.41 -0.2402 0.0635 0.3036 730.6801 0.132808 -383.707001 -383.701084 -383.700140 -383.736889 23.706 -1565.651898 -1576.159536 -1585.050083 -1457.394045 19939 gdb_19940 C1OC2CC3NC3C12 3.68811 2.336230 1.896960 3.0956 66.50 -0.2338 0.0678 0.3016 754.8225 0.145494 -363.824827 -363.818793 -363.817849 -363.854829 24.533 -1627.317835 -1638.640607 -1648.124151 -1512.393954 19940 gdb_19941 C1OC2CC3OC3C12 3.73473 2.388400 1.933930 2.8013 62.70 -0.2413 0.0810 0.3222 731.5837 0.132669 -383.709749 -383.703795 -383.702851 -383.739724 23.771 -1567.376292 -1577.860713 -1586.751260 -1459.173033 19941 gdb_19942 N=C1OCC1C1CC1 4.01011 1.488130 1.154300 2.4967 69.60 -0.2604 0.0275 0.2878 1030.0817 0.143025 -363.845548 -363.838069 -363.837125 -363.877967 27.673 -1640.320449 -1650.736471 -1660.220014 -1526.913257 19942 gdb_19943 N=C1OCC1C1CN1 3.55017 1.844100 1.451330 2.8089 64.94 -0.2427 0.0155 0.2582 876.2560 0.132279 -379.886891 -379.879732 -379.878787 -379.918710 26.410 -1517.659382 -1527.387026 -1536.276946 -1410.253059 19943 gdb_19944 N=C1OCC1C1CO1 4.16382 1.490720 1.162120 0.8089 62.36 -0.2690 0.0179 0.2869 985.8028 0.119042 -399.766918 -399.759686 -399.758742 -399.799268 25.926 -1454.646183 -1463.439467 -1471.737018 -1354.310632 19944 gdb_19945 N=C1OCC1N1CC1 3.59923 1.861280 1.457930 1.2184 65.65 -0.2380 0.0165 0.2545 875.3910 0.131460 -379.878640 -379.871434 -379.870489 -379.910500 26.603 -1512.481805 -1522.179957 -1531.069877 -1405.101210 19945 gdb_19946 O=C1CCC1C1CC1 3.81804 1.476890 1.134610 2.6016 72.83 -0.2332 -0.0164 0.2168 1062.9731 0.153417 -347.799712 -347.791884 -347.790940 -347.832631 29.054 -1760.162117 -1771.248319 -1781.324859 -1640.691306 19946 gdb_19947 O=C1CCC1C1CN1 3.87766 1.481340 1.139350 2.4940 69.30 -0.2364 -0.0252 0.2112 1036.9375 0.142281 -363.838921 -363.831252 -363.830308 -363.871768 28.045 -1636.161947 -1646.458742 -1655.942285 -1523.023329 19947 gdb_19948 O=C1CCC1C1CO1 3.93447 1.483640 1.141130 1.4630 65.52 -0.2450 -0.0268 0.2182 1018.5429 0.129404 -383.721160 -383.713566 -383.712621 -383.754056 27.319 -1574.536798 -1583.992103 -1592.882023 -1468.166492 19948 gdb_19949 O=C1CCC1N1CC1 3.61210 1.787560 1.397690 1.5530 68.91 -0.2161 -0.0255 0.1906 917.3361 0.141848 -363.832485 -363.824944 -363.824000 -363.864695 28.009 -1632.123299 -1642.500415 -1651.983958 -1518.584958 19949 gdb_19950 C1CC1N2CCC2=O 3.74897 1.706820 1.275500 3.4207 70.23 -0.2372 0.0356 0.2728 965.2720 0.142940 -363.869335 -363.861756 -363.860812 -363.902076 27.683 -1655.247005 -1665.600276 -1675.083820 -1542.041872 19950 gdb_19951 O=C1CNC1C1CC1 3.87720 1.503010 1.149000 2.4827 69.62 -0.2407 -0.0234 0.2173 1035.8099 0.142108 -363.837603 -363.829956 -363.829011 -363.870204 28.282 -1635.334890 -1645.645490 -1655.128406 -1522.041905 19951 gdb_19952 O=C1CNC1C1CN1 3.93693 1.510010 1.155300 2.7888 66.13 -0.2416 -0.0320 0.2096 1009.0330 0.130902 -379.876213 -379.868724 -379.867780 -379.908719 27.298 -1510.958841 -1520.479407 -1529.369955 -1403.983617 19952 gdb_19953 O=C1CNC1C1CO1 3.75643 1.709390 1.406040 3.6987 61.67 -0.2486 -0.0278 0.2208 890.9069 0.118317 -399.758387 -399.751074 -399.750130 -399.790703 26.346 -1449.292904 -1458.035359 -1466.332911 -1348.936017 19953 gdb_19954 O=C1COC1C1CC1 3.90862 1.522520 1.167120 1.0919 66.15 -0.2519 -0.0314 0.2206 1010.6947 0.129519 -383.718136 -383.710606 -383.709662 -383.750737 27.317 -1572.639210 -1582.134677 -1591.025224 -1466.083790 19954 gdb_19955 O=C1COC1C1CN1 4.04209 1.608630 1.362150 2.1161 61.53 -0.2487 -0.0393 0.2094 909.2892 0.118634 -399.757983 -399.750742 -399.749798 -399.790098 26.094 -1449.039390 -1457.827026 -1466.124578 -1348.556374 19955 gdb_19956 O=C1COC1C1CO1 3.87828 1.740520 1.464020 2.0792 58.00 -0.2600 -0.0348 0.2252 855.6527 0.105793 -419.639074 -419.631978 -419.631034 -419.670991 25.321 -1386.693861 -1394.683933 -1402.388489 -1292.824162 19956 gdb_19957 O=C1NCC1C1CC1 3.90092 1.505060 1.155790 3.4814 69.42 -0.2399 0.0371 0.2770 1027.5605 0.142920 -363.869726 -363.861991 -363.861047 -363.902510 28.239 -1655.492361 -1665.747741 -1675.231284 -1542.314211 19957 gdb_19958 O=C1NCC1C1CN1 3.97527 1.506440 1.160500 3.0755 65.96 -0.2410 0.0282 0.2692 1002.0357 0.131805 -379.909102 -379.901545 -379.900601 -379.941748 27.218 -1531.596984 -1541.074880 -1549.965428 -1424.709611 19958 gdb_19959 O=C1NCC1C1CO1 4.04543 1.503950 1.161770 2.3538 62.21 -0.2525 0.0268 0.2793 984.4988 0.119001 -399.791402 -399.783943 -399.782999 -399.824036 26.462 -1470.010114 -1478.660953 -1486.958504 -1369.852775 19959 gdb_19960 O=C1NCC1N1CC1 3.51670 1.894960 1.463600 2.5780 65.31 -0.2216 0.0259 0.2475 871.8315 0.131404 -379.902545 -379.895093 -379.894149 -379.934731 27.145 -1527.482408 -1537.026192 -1545.916740 -1420.306381 19960 gdb_19961 O=C1OCC1C1CC1 4.06433 1.484030 1.155980 4.0391 64.70 -0.2652 0.0100 0.2752 1012.5895 0.131075 -383.750419 -383.743106 -383.742161 -383.782767 26.622 -1592.897084 -1602.528719 -1611.418639 -1486.182903 19961 gdb_19962 O=C1OCC1C1CN1 4.14539 1.485250 1.160340 3.1140 61.30 -0.2576 0.0008 0.2584 987.2670 0.119915 -399.788892 -399.781748 -399.780804 -399.821109 25.619 -1468.435066 -1477.283570 -1485.581122 -1368.016056 19962 gdb_19963 O=C1OCC1C1CO1 4.22185 1.483790 1.161650 2.1954 57.59 -0.2763 -0.0008 0.2756 969.4687 0.107083 -419.671015 -419.663957 -419.663013 -419.703260 24.874 -1406.737126 -1414.751043 -1422.455599 -1313.073250 19963 gdb_19964 O=C1OCC1N1CC1 3.65263 1.866220 1.466380 2.6441 60.76 -0.2406 -0.0012 0.2394 856.9111 0.119424 -399.782391 -399.775315 -399.774371 -399.814251 25.600 -1464.355630 -1473.246805 -1481.544356 -1363.712599 19964 gdb_19965 CC1CCC1C1CC1 3.61372 1.412040 1.154180 0.0637 82.14 -0.2601 0.0847 0.3447 1131.8606 0.201008 -313.050303 -313.041881 -313.040937 -313.083252 32.422 -2053.400838 -2067.669138 -2080.117661 -1907.462953 19965 gdb_19966 CC1CCC1C1CO1 3.53409 1.629570 1.342630 1.6631 74.32 -0.2630 0.0828 0.3458 995.1431 0.177129 -348.973644 -348.965515 -348.964571 -349.006267 30.584 -1868.963393 -1881.637820 -1892.900351 -1735.935878 19966 gdb_19967 CC1CCC1N1CC1 3.67128 1.525390 1.230260 1.0284 79.24 -0.2290 0.0796 0.3086 1064.7643 0.189004 -329.086617 -329.078323 -329.077379 -329.119463 31.468 -1927.584029 -1941.043469 -1952.898997 -1787.958884 19967 gdb_19968 CC1COC1C1CC1 3.60878 1.505940 1.186520 1.7316 75.22 -0.2389 0.0838 0.3227 1073.3296 0.177096 -348.974566 -348.966257 -348.965312 -349.008000 30.719 -1869.541956 -1882.103431 -1893.365335 -1737.023351 19968 gdb_19969 CC1COC1C1CN1 3.43958 1.735840 1.416050 2.0377 70.53 -0.2407 0.0733 0.3140 950.5804 0.166501 -365.016298 -365.008323 -365.007379 -365.048946 29.435 -1747.124991 -1759.006873 -1769.676409 -1620.490537 19969 gdb_19970 CC1COC1C1CO1 3.28634 1.876240 1.489310 1.6675 67.21 -0.2455 0.0732 0.3187 907.4457 0.153631 -384.896969 -384.889183 -384.888239 -384.929211 28.703 -1684.515908 -1695.627837 -1705.704376 -1564.364249 19970 gdb_19971 CC1OCC1C1CC1 3.59960 1.492260 1.165650 1.7964 74.77 -0.2394 0.0876 0.3270 1076.4107 0.177132 -348.974273 -348.965967 -348.965023 -349.007798 30.712 -1869.358096 -1881.921454 -1893.183985 -1736.896594 19971 gdb_19972 CC1OCC1C1CO1 3.56894 1.680780 1.384950 2.8376 67.18 -0.2429 0.0804 0.3233 944.7379 0.153313 -384.896457 -384.888525 -384.887581 -384.929294 28.848 -1684.194623 -1695.214936 -1705.291476 -1564.416333 19972 gdb_19973 CC1OCC1N1CC1 3.68629 1.605230 1.241080 2.5617 72.01 -0.2390 0.0793 0.3183 1012.8135 0.165091 -365.009498 -365.001352 -365.000408 -365.042748 29.762 -1742.857929 -1754.632508 -1765.302044 -1616.601236 19973 gdb_19974 OC1CCC1C1CC1 3.83317 1.419830 1.181550 1.3189 75.53 -0.2504 0.0745 0.3249 1081.0432 0.177286 -348.975476 -348.967248 -348.966304 -349.008342 31.274 -1870.112989 -1882.725293 -1893.987824 -1737.237959 19974 gdb_19975 OC1CCC1C1CO1 3.24049 1.840450 1.483140 2.1828 66.70 -0.2529 0.0773 0.3303 905.6326 0.154071 -384.901208 -384.893505 -384.892561 -384.933560 29.050 -1687.175918 -1698.339931 -1708.416470 -1567.093286 19975 gdb_19976 OC1CCC1N1CC1 3.38910 1.751800 1.302430 2.0305 71.76 -0.2360 0.0791 0.3151 977.1379 0.166152 -365.015193 -365.007426 -365.006482 -365.047460 29.771 -1746.431593 -1758.443998 -1769.113533 -1619.558058 19976 gdb_19977 OC1COC1C1CC1 3.70716 1.551490 1.213930 2.2538 68.60 -0.2438 0.0627 0.3065 1018.7172 0.153339 -384.897739 -384.889605 -384.888660 -384.931103 29.599 -1684.999089 -1695.892646 -1705.968558 -1565.551496 19977 gdb_19978 OC1COC1C1CN1 3.47920 1.825370 1.482690 1.2842 63.28 -0.2528 0.0645 0.3173 884.4283 0.143320 -400.941990 -400.934504 -400.933559 -400.974002 27.894 -1564.162819 -1574.573821 -1584.056737 -1450.244208 19978 gdb_19979 OC1COC1C1CO1 3.32600 1.994110 1.560400 1.4123 59.93 -0.2559 0.0625 0.3184 841.1191 0.130594 -420.824975 -420.817702 -420.816758 -420.856822 26.950 -1503.005792 -1512.661900 -1521.552448 -1395.721206 19979 gdb_19980 C#CC1CC1C1CC1 3.52551 1.409870 1.132690 0.7936 78.92 -0.2373 0.0506 0.2879 1089.2474 0.152915 -310.607964 -310.599853 -310.598909 -310.640755 30.890 -1776.514375 -1787.423618 -1797.500158 -1657.219266 19980 gdb_19981 C#CC1CC1C1CO1 3.53600 1.676340 1.315660 2.2205 70.85 -0.2404 0.0504 0.2908 945.7081 0.129164 -346.529548 -346.521789 -346.520844 -346.561881 28.901 -1590.974396 -1600.326790 -1609.216710 -1484.506826 19981 gdb_19982 C#CC1CC1N1CC1 2.93093 1.949140 1.395500 0.4224 75.13 -0.2133 0.0424 0.2557 922.9417 0.141272 -326.636224 -326.628403 -326.627459 -326.668292 29.863 -1645.643608 -1655.845649 -1665.329192 -1532.272184 19982 gdb_19983 C#CC1CN1C1CC1 3.63568 1.512630 1.201350 0.8356 75.98 -0.2309 0.0344 0.2653 1025.7219 0.140883 -326.641267 -326.633359 -326.632415 -326.673702 29.965 -1648.808135 -1658.955583 -1668.439127 -1535.667008 19983 gdb_19984 C#CC1NC1C1CC1 3.70307 1.384280 1.124610 1.6113 75.49 -0.2412 0.0377 0.2790 1078.9397 0.141574 -326.646944 -326.638996 -326.638052 -326.679656 29.944 -1652.370504 -1662.492852 -1671.976395 -1539.403196 19984 gdb_19985 C#CC1NC1C1CN1 3.62748 1.672030 1.318830 2.8666 70.89 -0.2334 0.0299 0.2632 940.3201 0.130875 -342.688594 -342.680954 -342.680009 -342.720764 28.578 -1529.902083 -1539.328523 -1548.218443 -1422.972039 19985 gdb_19986 C#CC1NC1C1CO1 3.83432 1.391430 1.127470 2.4175 67.89 -0.2493 0.0290 0.2783 1034.7703 0.117630 -362.568175 -362.560497 -362.559553 -362.600682 28.171 -1466.609015 -1475.123057 -1483.420608 -1366.628006 19986 gdb_19987 C#CC1OC1C1CC1 3.89533 1.360280 1.132860 1.8427 71.75 -0.2545 0.0214 0.2759 1063.4421 0.128844 -346.530137 -346.522308 -346.521363 -346.562694 29.135 -1591.343999 -1600.652467 -1609.542387 -1485.016991 19987 gdb_19988 C#CC1OC1C1CN1 3.67221 1.717050 1.346030 1.6038 67.11 -0.2436 0.0123 0.2559 912.3116 0.117987 -362.569817 -362.562254 -362.561309 -362.601950 27.842 -1467.639385 -1476.225590 -1484.522514 -1367.423687 19988 gdb_19989 C#CC1OC1C1CO1 3.99067 1.383440 1.138290 3.0211 64.15 -0.2653 0.0118 0.2772 1016.1816 0.104780 -382.449584 -382.441994 -382.441050 -382.482069 27.400 -1404.463033 -1412.143744 -1419.848299 -1311.205783 19989 gdb_19990 N#CC1CC1C1CC1 3.56461 1.428890 1.146870 4.1390 73.56 -0.2698 0.0315 0.3013 1057.4505 0.142807 -326.716597 -326.708884 -326.707939 -326.749172 28.664 -1696.078388 -1706.348201 -1715.831117 -1583.025112 19990 gdb_19991 N#CC1CC1C1CN1 3.69403 1.406340 1.142650 4.5971 70.21 -0.2500 0.0247 0.2747 1039.0217 0.131634 -342.755463 -342.747910 -342.746966 -342.787916 27.668 -1571.862982 -1581.344015 -1590.234563 -1465.110523 19991 gdb_19992 N#CC1CC1C1CO1 3.59688 1.692450 1.333960 5.5222 65.63 -0.2823 0.0305 0.3128 916.8836 0.118999 -362.637192 -362.629822 -362.628878 -362.669337 26.714 -1509.917803 -1518.625118 -1526.922670 -1409.709636 19992 gdb_19993 N#CC1CC1N1CC1 3.63715 1.537790 1.214120 5.0694 70.93 -0.2522 0.0351 0.2873 997.0116 0.130765 -342.749426 -342.741879 -342.740934 -342.781802 27.690 -1568.074710 -1577.559509 -1586.449429 -1461.273933 19993 gdb_19994 N#CC1CN1C1CC1 3.67523 1.531810 1.216970 3.0662 70.68 -0.2579 0.0129 0.2708 995.3465 0.130635 -342.747864 -342.740324 -342.739380 -342.780132 27.835 -1567.094541 -1576.583732 -1585.474280 -1460.225993 19994 gdb_19995 N#CC1NC1C1CC1 3.74954 1.397690 1.135930 4.7096 70.23 -0.2697 0.0167 0.2864 1049.0618 0.131290 -342.753830 -342.746245 -342.745301 -342.786361 27.847 -1570.838260 -1580.299213 -1589.189760 -1464.134747 19995 gdb_19996 N#CC1NC1C1CN1 3.69992 1.666300 1.324050 5.8870 65.81 -0.2482 0.0079 0.2562 918.5263 0.120455 -358.793764 -358.786459 -358.785515 -358.825810 26.562 -1447.293033 -1456.040508 -1464.338060 -1346.662552 19996 gdb_19997 N#CC1NC1C1CO1 3.89403 1.400240 1.137230 4.0446 62.77 -0.2744 0.0069 0.2813 1006.5027 0.107287 -378.673872 -378.666547 -378.665603 -378.706219 26.107 -1384.330662 -1392.177035 -1399.881590 -1290.626626 19997 gdb_19998 N#CC1OC1C1CC1 3.92714 1.377310 1.145230 3.8158 66.58 -0.2855 -0.0019 0.2836 1032.8862 0.118511 -362.634841 -362.627359 -362.626415 -362.667257 27.085 -1508.442530 -1517.079564 -1525.377115 -1408.404417 19998 gdb_19999 N#CC1OC1C1CN1 3.73419 1.717610 1.353940 4.4324 62.13 -0.2585 -0.0118 0.2467 889.7358 0.107548 -378.672604 -378.665381 -378.664436 -378.704563 25.853 -1383.534981 -1391.445359 -1399.149287 -1289.587471 19999 gdb_20000 N#CC1OC1C1CO1 3.56949 1.847480 1.405540 5.0492 58.79 -0.2869 -0.0063 0.2805 854.1986 0.094596 -398.550938 -398.543797 -398.542853 -398.582871 25.129 -1319.459409 -1326.532691 -1333.644250 -1232.233148 20000 gdb_20001 O=CC1CC1C1CC1 3.80814 1.251910 1.030710 3.3121 74.28 -0.2423 -0.0144 0.2279 1151.3541 0.153143 -347.787455 -347.779442 -347.778498 -347.820533 29.618 -1752.470740 -1763.440852 -1773.517392 -1633.099703 20001 gdb_20002 O=CC1CC1C1CO1 4.10368 1.380170 1.180480 4.3790 66.30 -0.2418 -0.0152 0.2267 1015.6196 0.129494 -383.711040 -383.703387 -383.702443 -383.743520 27.672 -1568.186407 -1577.604689 -1586.495237 -1461.555057 20002 gdb_20003 O=CC1CC1N1CC1 3.98970 1.321050 1.092330 3.9547 71.28 -0.2363 -0.0115 0.2248 1087.0794 0.141290 -363.822798 -363.814975 -363.814031 -363.855586 28.593 -1626.044619 -1636.244778 -1645.728321 -1512.868978 20003 gdb_20004 O=CC1CN1C1CC1 4.00368 1.325660 1.088160 2.8147 71.76 -0.2399 -0.0286 0.2112 1087.8598 0.141037 -363.819263 -363.811435 -363.810491 -363.852049 28.771 -1623.826375 -1634.023396 -1643.506939 -1510.649479 20004 gdb_20005 O=CC1NC1C1CC1 3.93582 1.249020 1.035510 3.2174 70.56 -0.2456 -0.0245 0.2211 1133.0990 0.141640 -363.827535 -363.819624 -363.818680 -363.860684 28.829 -1629.017129 -1639.162067 -1648.645611 -1516.068019 20005 gdb_20006 O=CC1NC1C1CN1 4.31441 1.342110 1.169890 4.1889 66.17 -0.2460 -0.0305 0.2155 1023.1138 0.131031 -379.869154 -379.861545 -379.860601 -379.901601 27.510 -1506.529255 -1515.974520 -1524.865068 -1399.517007 20006 gdb_20007 O=CC1NC1C1CO1 3.88319 1.498970 1.237460 4.6625 62.69 -0.2434 -0.0234 0.2201 965.8992 0.118028 -399.748423 -399.740887 -399.739942 -399.781003 26.830 -1443.040404 -1451.642925 -1459.939849 -1342.849180 20007 gdb_20008 O=CC1OC1C1CC1 3.81416 1.423550 1.228460 3.0888 67.01 -0.2584 -0.0420 0.2164 1011.7440 0.128900 -383.707530 -383.699777 -383.698833 -383.740209 27.887 -1565.983850 -1575.339382 -1584.229929 -1459.477375 20008 gdb_20009 O=CC1OC1C1CN1 4.43776 1.360220 1.187500 3.0136 62.57 -0.2585 -0.0456 0.2129 998.4349 0.118099 -399.748266 -399.740734 -399.739790 -399.780650 26.812 -1442.941885 -1451.546916 -1459.844468 -1342.627669 20009 gdb_20010 O=CC1OC1C1CO1 3.94690 1.529510 1.262220 3.7863 59.06 -0.2547 -0.0375 0.2171 938.7386 0.105118 -419.628932 -419.621472 -419.620528 -419.661509 26.091 -1380.329665 -1388.091324 -1395.795879 -1286.874122 20010 gdb_20011 O=CN1CC1C1CC1 4.40125 1.263710 1.103710 3.7021 70.73 -0.2489 0.0053 0.2542 1090.5774 0.141927 -363.840105 -363.832270 -363.831326 -363.872932 28.391 -1636.904917 -1647.097546 -1656.581089 -1523.753749 20011 gdb_20012 O=CN1CC1C1CN1 4.56777 1.248140 1.102040 3.3681 67.57 -0.2515 -0.0011 0.2505 1070.3378 0.130704 -379.878697 -379.871023 -379.870079 -379.911414 27.395 -1512.517573 -1521.922051 -1530.812598 -1405.674753 20012 gdb_20013 O=CN1CC1C1CO1 4.64438 1.247560 1.102720 2.4504 63.70 -0.2589 -0.0037 0.2552 1051.7466 0.117885 -399.759997 -399.752416 -399.751472 -399.792679 26.657 -1450.303193 -1458.877476 -1467.175028 -1350.175975 20013 gdb_20014 CCC1CC1C1CC1 4.40404 1.063590 0.943460 0.0877 83.38 -0.2431 0.0894 0.3325 1331.3002 0.200140 -313.047810 -313.038873 -313.037929 -313.081829 33.495 -2051.836458 -2065.781591 -2078.230114 -1906.570007 20014 gdb_20015 CCC1CC1C1CO1 4.06716 1.265430 1.124290 1.6167 75.35 -0.2614 0.0878 0.3491 1145.9081 0.176613 -348.972257 -348.963734 -348.962790 -349.005570 31.477 -1868.093038 -1880.520226 -1891.782758 -1735.498504 20015 gdb_20016 CCC1CC1N1CC1 4.45996 1.139630 1.011880 1.0737 80.60 -0.2311 0.0882 0.3193 1250.0440 0.188306 -329.083490 -329.074779 -329.073835 -329.117124 32.429 -1925.621808 -1938.819577 -1950.675105 -1786.491140 20016 gdb_20017 CCC1CN1C1CC1 4.28759 1.214150 1.091250 1.2152 79.23 -0.2085 0.0912 0.2997 1187.8828 0.188270 -329.079133 -329.070408 -329.069464 -329.112867 32.617 -1922.887751 -1936.076736 -1947.932263 -1783.819834 20017 gdb_20018 CCC1NC1C1CN1 4.21245 1.261420 1.139900 2.7351 75.28 -0.2324 0.0692 0.3016 1137.0125 0.178469 -345.135123 -345.126728 -345.125783 -345.168279 31.171 -1809.417809 -1821.924691 -1833.186595 -1676.364566 20018 gdb_20019 CCC1NC1C1CO1 4.95535 1.051930 0.948930 2.5359 72.57 -0.2465 0.0727 0.3192 1267.2490 0.164984 -365.013822 -365.005293 -365.004349 -365.047654 30.847 -1745.571278 -1757.105521 -1767.775057 -1619.679795 20019 gdb_20020 CCC1OC1C1CC1 4.99757 1.046690 0.966150 1.7902 76.48 -0.2526 0.0889 0.3415 1290.4519 0.176214 -348.976177 -348.967500 -348.966555 -349.010063 31.829 -1870.552873 -1882.883425 -1894.145329 -1738.317902 20020 gdb_20021 CCC1OC1C1CN1 4.20656 1.306410 1.176260 1.7341 71.52 -0.2441 0.0864 0.3305 1098.8501 0.165689 -365.017413 -365.009113 -365.008169 -365.050484 30.433 -1747.824663 -1759.502606 -1770.172141 -1621.455646 20021 gdb_20022 CCC1OC1C1CO1 3.98308 1.364080 1.197450 1.8103 68.50 -0.2628 0.0762 0.3390 1070.4361 0.152499 -384.896849 -384.888545 -384.887601 -384.930146 29.846 -1684.440606 -1695.227486 -1705.304026 -1564.950970 20022 gdb_20023 CCN1CC1C1CC1 4.53500 1.133430 0.991310 1.2339 80.37 -0.2177 0.0879 0.3057 1259.7360 0.188373 -329.083083 -329.074347 -329.073402 -329.116835 32.510 -1925.366412 -1938.548493 -1950.403394 -1786.309790 20023 gdb_20024 CCN1CC1C1CN1 4.72601 1.116280 0.985890 0.6192 76.93 -0.2214 0.0772 0.2986 1242.1221 0.177294 -345.122626 -345.114072 -345.113128 -345.156185 31.475 -1801.575829 -1813.982937 -1825.245468 -1668.775472 20024 gdb_20025 CCN1CC1C1CO1 4.34090 1.294890 1.159980 1.5002 72.30 -0.2246 0.0887 0.3134 1102.2589 0.164753 -365.005245 -364.996891 -364.995947 -365.038351 30.555 -1740.189134 -1751.833191 -1762.502726 -1613.842079 20025 gdb_20026 COC1CC1C1CC1 3.28421 1.444820 1.118730 1.0380 76.18 -0.2297 0.0854 0.3151 1123.1869 0.176302 -348.961589 -348.953004 -348.952059 -348.995028 31.774 -1861.398772 -1873.787055 -1885.048959 -1728.883304 20026 gdb_20027 COC1CC1C1CO1 4.67902 1.150730 1.029670 2.3467 69.50 -0.2520 0.0837 0.3357 1176.3210 0.152389 -384.884345 -384.875980 -384.875036 -384.917809 30.007 -1676.594234 -1687.342836 -1697.419375 -1557.209392 20027 gdb_20028 COC1CC1N1CC1 3.44651 1.592700 1.301180 1.8517 72.49 -0.2121 0.0807 0.2928 1011.8842 0.164643 -364.989816 -364.981460 -364.980516 -365.022804 30.741 -1730.507297 -1742.150099 -1752.819635 -1604.086196 20028 gdb_20029 OCC1CC1C1CC1 4.50124 1.070480 0.947800 1.3605 76.26 -0.2483 0.0787 0.3271 1267.3407 0.176709 -348.967189 -348.958462 -348.957518 -349.001078 32.212 -1864.912822 -1877.211999 -1888.474530 -1732.679733 20029 gdb_20030 OCC1CC1C1CO1 4.15936 1.264890 1.127130 2.8142 67.89 -0.2542 0.0841 0.3382 1089.8869 0.153410 -384.893440 -384.885213 -384.884269 -384.926481 30.114 -1682.301428 -1693.136626 -1703.213166 -1562.651150 20030 gdb_20031 OCC1CC1N1CC1 4.58752 1.142200 1.015240 1.6221 73.38 -0.2323 0.0825 0.3148 1190.1418 0.164917 -365.002969 -364.994467 -364.993522 -365.036492 31.145 -1738.760923 -1750.312109 -1760.981017 -1612.675540 20031 gdb_20032 OCC1CN1C1CC1 3.52131 1.433500 1.256550 2.2390 73.09 -0.2200 0.0656 0.2856 1048.9718 0.164922 -365.003316 -364.994883 -364.993938 -365.036422 31.248 -1738.978669 -1750.573152 -1761.242060 -1612.631614 20032 gdb_20033 OCC1NC1C1CC1 4.83084 1.066100 0.973780 2.2572 72.44 -0.2434 0.0699 0.3133 1235.3373 0.166081 -365.013556 -365.005195 -365.004251 -365.047276 30.894 -1745.404361 -1757.044025 -1767.713561 -1619.442597 20033 gdb_20034 OCC1NC1C1CN1 4.26474 1.277560 1.157460 3.2043 67.73 -0.2388 0.0615 0.3003 1073.1155 0.155397 -381.056178 -381.048131 -381.047187 -381.089098 29.654 -1623.545878 -1634.493400 -1644.569940 -1503.459481 20034 gdb_20035 OCC1NC1C1CO1 4.02489 1.342890 1.183920 3.4942 64.61 -0.2476 0.0660 0.3136 1040.5908 0.142319 -400.934966 -400.926924 -400.925980 -400.968056 29.072 -1559.755196 -1569.817302 -1579.300846 -1446.513039 20035 gdb_20036 OCC1OC1C1CC1 5.14624 1.048920 0.973430 2.2043 68.94 -0.2610 0.0789 0.3399 1226.3802 0.153070 -384.896690 -384.888347 -384.887403 -384.930456 30.311 -1684.340833 -1695.103239 -1705.179779 -1565.145498 20036 gdb_20037 OCC1OC1C1CN1 4.37171 1.293330 1.170030 2.0307 64.15 -0.2504 0.0637 0.3141 1050.9724 0.142378 -400.937147 -400.929130 -400.928186 -400.970111 29.042 -1561.123793 -1571.201587 -1580.685131 -1447.802570 20037 gdb_20038 OCC1OC1C1CO1 4.09725 1.362590 1.198670 2.6655 61.05 -0.2627 0.0671 0.3298 1017.4907 0.129323 -420.817266 -420.809280 -420.808336 -420.850343 28.421 -1498.168325 -1507.377019 -1516.267567 -1391.655575 20038 gdb_20039 C1CC=C(C1)C2CC2 5.02367 1.293280 1.148180 0.3169 82.74 -0.2128 0.0343 0.2471 1110.7870 0.179049 -311.876020 -311.868400 -311.867456 -311.908195 29.429 -1944.379307 -1957.373763 -1968.636295 -1811.326691 20039 gdb_20040 C1CC1C2=CCOC2 5.33807 1.307360 1.161830 1.9344 75.79 -0.2188 0.0233 0.2421 1061.5592 0.154746 -347.792436 -347.784885 -347.783940 -347.825035 27.883 -1755.596362 -1766.856384 -1776.932296 -1635.924748 20040 gdb_20041 C1CC1C2=NCCO2 5.46617 1.392560 1.234370 0.9552 70.23 -0.2324 0.0275 0.2599 1011.5120 0.144035 -363.871627 -363.864228 -363.863283 -363.904548 26.613 -1656.685256 -1667.151478 -1676.634395 -1543.593074 20041 gdb_20042 C1COC(=N1)N2CC2 5.47585 1.535710 1.287370 1.5647 67.16 -0.2281 0.0415 0.2696 949.3762 0.132490 -379.908376 -379.901200 -379.900256 -379.940649 25.546 -1531.141413 -1540.858390 -1549.748937 -1424.019979 20042 gdb_20043 C1NC1C1=CCCC1 5.15926 1.302600 1.152660 1.3768 79.17 -0.2178 0.0272 0.2451 1086.4413 0.167800 -327.916279 -327.908780 -327.907836 -327.948414 28.485 -1821.038021 -1833.219225 -1843.888761 -1694.337678 20043 gdb_20044 C1NC1C1=CCOC1 5.48108 1.319760 1.168440 3.0946 72.17 -0.2204 0.0165 0.2369 1036.0339 0.143476 -363.832340 -363.824920 -363.823975 -363.864801 26.942 -1632.032310 -1642.485355 -1651.968271 -1518.651474 20044 gdb_20045 C1NC1C1=NCCO1 5.57034 1.400710 1.228050 1.8280 66.50 -0.2394 0.0166 0.2560 993.5492 0.132696 -379.905593 -379.898331 -379.897387 -379.938333 25.730 -1529.395055 -1539.058066 -1547.948614 -1422.566668 20045 gdb_20046 C1OC1C1=CCCC1 5.23699 1.314810 1.159020 1.7560 75.32 -0.2313 0.0136 0.2448 1061.7011 0.155030 -347.798501 -347.791114 -347.790170 -347.830547 27.686 -1759.402204 -1770.765137 -1780.841677 -1639.383578 20046 gdb_20047 C1OC1C1=CCOC1 5.57894 1.329710 1.173020 2.3527 68.41 -0.2315 0.0025 0.2340 1012.7344 0.130688 -383.713652 -383.706327 -383.705383 -383.746106 26.142 -1569.825460 -1579.449566 -1588.340113 -1463.177796 20047 gdb_20048 C1OC1C1=NCCN1 5.45720 1.429770 1.251450 2.2695 66.38 -0.2128 0.0195 0.2323 972.9780 0.132277 -379.907274 -379.900056 -379.899112 -379.939190 26.319 -1530.449898 -1540.140519 -1549.031067 -1423.104443 20048 gdb_20049 C1OC1C1=NCCO1 5.71811 1.398950 1.231180 2.3848 62.69 -0.2452 0.0013 0.2465 973.6780 0.119896 -399.785495 -399.778332 -399.777388 -399.818400 24.935 -1466.303418 -1475.140000 -1483.437551 -1366.316134 20049 gdb_20050 C1CC1C1CC=CC1 4.55312 1.405210 1.209450 0.0690 79.52 -0.2338 0.0322 0.2661 1056.4285 0.178719 -311.869216 -311.861661 -311.860716 -311.901487 29.256 -1940.109736 -1953.144980 -1964.406884 -1807.117361 20050 gdb_20051 C1CC1C1CN=CO1 5.40443 1.395180 1.192280 2.0063 68.35 -0.2445 0.0268 0.2714 1007.2061 0.143980 -363.863483 -363.856309 -363.855365 -363.895749 26.470 -1651.574823 -1662.182235 -1671.665778 -1538.071622 20051 gdb_20052 C1CN1C1CC=CC1 5.24178 1.398810 1.167240 0.9880 76.87 -0.2310 0.0296 0.2606 1045.3418 0.166892 -327.904732 -327.897354 -327.896410 -327.936788 28.297 -1813.792174 -1826.049307 -1836.718843 -1687.042259 20052 gdb_20053 C1NC1C1CN=CO1 4.44204 1.626300 1.507920 2.6969 63.45 -0.2457 0.0258 0.2715 871.2858 0.133172 -379.901394 -379.894541 -379.893597 -379.933059 25.304 -1526.760145 -1536.679807 -1545.570355 -1419.257186 20053 gdb_20054 C1OC1C1CC=CC1 4.76904 1.416200 1.221220 1.7426 72.39 -0.2396 0.0255 0.2651 1010.4677 0.154866 -347.792254 -347.784948 -347.784004 -347.824424 27.476 -1755.482155 -1766.895917 -1776.972456 -1635.541340 20054 gdb_20055 C1OC1C1CN=CO1 4.52377 1.700250 1.554580 2.7983 60.48 -0.2509 0.0216 0.2724 839.1831 0.120238 -399.783308 -399.776525 -399.775581 -399.815007 24.493 -1464.931056 -1474.006091 -1482.303642 -1364.186996 20055 gdb_20056 C1CC1C1CCC=C1 5.14605 1.294320 1.098890 0.1177 80.79 -0.2343 0.0294 0.2636 1121.0347 0.178897 -311.869710 -311.862151 -311.861206 -311.901862 29.284 -1940.419725 -1953.452460 -1964.714364 -1807.352677 20056 gdb_20057 C1CC1C1COC=N1 5.42153 1.371110 1.171260 1.5046 68.63 -0.2466 0.0236 0.2702 1018.2288 0.144056 -363.860788 -363.853603 -363.852659 -363.893038 26.457 -1649.883686 -1660.484195 -1669.967739 -1536.370445 20057 gdb_20058 C1CC1C1OCC=C1 4.44616 1.584390 1.436470 1.4735 72.71 -0.2331 0.0185 0.2517 934.0100 0.154718 -347.790410 -347.783105 -347.782161 -347.822393 27.667 -1754.325029 -1765.739417 -1775.815957 -1634.266869 20058 gdb_20059 C1CN1C1CCC=C1 5.24192 1.388090 1.162990 1.0414 77.83 -0.2280 0.0259 0.2540 1055.9390 0.166992 -327.904195 -327.896821 -327.895876 -327.936145 28.287 -1813.455202 -1825.714845 -1836.383753 -1686.638770 20059 gdb_20060 C1NC1C1COC=N1 4.45204 1.615100 1.492690 1.1921 63.67 -0.2462 0.0232 0.2694 875.6831 0.133212 -379.900475 -379.893581 -379.892636 -379.932279 25.308 -1526.183464 -1536.077399 -1544.967319 -1418.767729 20060 gdb_20061 C1NC1C1OCC=C1 5.39987 1.390850 1.181970 1.6289 70.58 -0.2311 0.0169 0.2480 1016.5691 0.143484 -363.830824 -363.823586 -363.822642 -363.862945 26.818 -1631.081006 -1641.648258 -1651.131801 -1517.486817 20061 gdb_20062 C1OC1C1CCC=C1 4.67893 1.460630 1.301320 1.6971 72.77 -0.2399 0.0243 0.2642 985.7615 0.154910 -347.790329 -347.782972 -347.782028 -347.822813 27.475 -1754.274201 -1765.655959 -1775.732498 -1634.530423 20062 gdb_20063 C1OC1C1COC=N1 4.51349 1.677470 1.533220 1.7658 60.75 -0.2515 0.0171 0.2686 845.7380 0.120404 -399.782477 -399.775666 -399.774722 -399.814322 24.456 -1464.409596 -1473.467061 -1481.764612 -1363.757152 20063 gdb_20064 C1OC1C1OCC=C1 5.49942 1.396800 1.189590 1.3540 66.76 -0.2379 0.0103 0.2482 993.8278 0.130647 -383.712013 -383.704868 -383.703924 -383.744124 26.041 -1568.796973 -1578.534030 -1587.424578 -1461.934073 20064 gdb_20065 C1CCC(C1)C2CC2 4.71873 1.234290 1.058070 0.0700 81.66 -0.2649 0.0852 0.3501 1189.1434 0.202528 -313.076785 -313.068592 -313.067648 -313.110759 30.944 -2070.018532 -2084.430531 -2096.879054 -1924.723843 20065 gdb_20066 C1CC1C1CCCO1 5.02396 1.302180 1.111260 1.4667 75.36 -0.2364 0.0894 0.3257 1116.4759 0.178665 -349.000224 -348.992405 -348.991461 -349.033201 29.301 -1885.642582 -1898.511537 -1909.774068 -1752.837205 20066 gdb_20067 C1CC1C1CCOC1 5.05457 1.244040 1.069890 1.7164 74.66 -0.2378 0.0861 0.3239 1136.9242 0.178662 -348.995879 -348.987919 -348.986975 -349.029377 29.282 -1882.916056 -1895.696531 -1906.959063 -1750.437611 20067 gdb_20068 C1CC1C1COCO1 5.33566 1.314180 1.129490 1.4136 67.86 -0.2492 0.0902 0.3394 1063.5870 0.155034 -384.922225 -384.914708 -384.913763 -384.954858 27.525 -1700.364275 -1711.645004 -1721.720916 -1580.457973 20068 gdb_20069 C1CC1C2OCCO2 4.65936 1.515750 1.363250 1.0634 67.71 -0.2493 0.0895 0.3388 962.1631 0.154947 -384.925278 -384.917736 -384.916792 -384.958228 27.475 -1702.280060 -1713.545101 -1723.621641 -1582.572678 20069 gdb_20070 C1CCC(C1)N2CC2 4.81679 1.321290 1.117840 0.9938 78.76 -0.2298 0.0804 0.3102 1121.4369 0.190649 -329.112250 -329.104211 -329.103267 -329.147232 29.948 -1943.668967 -1957.288422 -1969.143950 -1805.384181 20070 gdb_20071 C1CN1C1CCOC1 4.61131 1.446970 1.249540 2.2624 71.56 -0.2378 0.0825 0.3203 1011.8155 0.166986 -365.030801 -365.023206 -365.022262 -365.063848 28.107 -1756.225754 -1768.346090 -1779.015625 -1629.841676 20071 gdb_20072 C1NC1C1CCCO1 4.22103 1.566310 1.422720 1.8113 70.87 -0.2365 0.0764 0.3129 954.2598 0.168029 -365.040261 -365.032807 -365.031863 -365.072642 28.030 -1762.161989 -1774.370804 -1785.040339 -1635.359990 20072 gdb_20073 C1NC1C1COCO1 4.45108 1.582740 1.453370 2.5848 63.42 -0.2458 0.0709 0.3167 903.9672 0.144277 -400.961812 -400.954616 -400.953672 -400.993965 26.289 -1576.601302 -1587.194282 -1596.677825 -1462.771170 20073 gdb_20074 C1NC1C1OCCO1 5.45025 1.367450 1.165020 1.3144 64.89 -0.2488 0.0803 0.3291 1028.7120 0.143560 -400.964362 -400.956902 -400.955957 -400.997236 26.695 -1578.201450 -1588.628767 -1598.111683 -1464.823752 20074 gdb_20075 C1OC1C1CCCC1 4.96228 1.240010 1.065760 1.8075 74.65 -0.2607 0.0825 0.3432 1141.3896 0.178706 -348.999669 -348.991782 -348.990838 -349.033102 29.170 -1885.294315 -1898.120599 -1909.383130 -1752.775082 20075 gdb_20076 C1OC1C1CCCO1 4.20554 1.612850 1.465830 1.3969 67.04 -0.2429 0.0858 0.3288 920.8077 0.155298 -384.922679 -384.915350 -384.914406 -384.954901 27.211 -1700.649164 -1712.047865 -1722.124404 -1580.484955 20076 gdb_20077 C1OC1C1CCOC1 4.50320 1.434070 1.289230 1.9094 66.69 -0.2472 0.0830 0.3303 985.2450 0.155411 -384.916373 -384.908900 -384.907956 -384.949451 27.200 -1696.692092 -1708.000432 -1718.076971 -1577.065031 20077 gdb_20078 C1OC1C1COCO1 4.47498 1.619700 1.484810 1.7429 59.70 -0.2559 0.0843 0.3402 875.0960 0.131491 -420.843638 -420.836554 -420.835610 -420.875730 25.475 -1514.716992 -1524.491700 -1533.382247 -1407.586146 20078 gdb_20079 C1OC1C1OCCO1 4.83529 1.518460 1.364240 2.8043 60.11 -0.2505 0.0881 0.3387 920.8527 0.130887 -420.843526 -420.836263 -420.835319 -420.876348 25.770 -1514.646711 -1524.309095 -1533.199642 -1407.973946 20079 gdb_20080 CC1C(C)C1C1CC1 3.07365 1.431220 1.182840 0.1222 82.82 -0.2387 0.0858 0.3244 1143.9859 0.199676 -313.047375 -313.038178 -313.037233 -313.081439 34.235 -2051.563492 -2065.345472 -2077.793368 -1906.325279 20080 gdb_20081 CC1C(C)C1C1CO1 3.16634 1.440280 1.194070 1.9166 75.69 -0.2525 0.0807 0.3332 1098.5752 0.175872 -348.970284 -348.961390 -348.960446 -349.004059 32.440 -1866.854963 -1879.049345 -1890.311877 -1734.550338 20081 gdb_20082 CC1C(C)C1N1CC1 3.09716 1.576150 1.284350 0.9936 79.99 -0.2292 0.0849 0.3141 1065.6312 0.188007 -329.083865 -329.074960 -329.074015 -329.117223 33.072 -1925.857124 -1938.933157 -1950.788057 -1786.553264 20082 gdb_20083 CC1C(C)N1C1CC1 3.12072 1.554140 1.257880 1.3076 79.86 -0.2145 0.0829 0.2974 1078.2336 0.187499 -329.084311 -329.075258 -329.074314 -329.118152 33.514 -1926.136993 -1939.120154 -1950.975682 -1787.136219 20083 gdb_20084 CC1C(C2CC2)N1C 3.27903 1.458920 1.220170 1.3775 79.60 -0.2087 0.0813 0.2900 1100.2755 0.187802 -329.080534 -329.071477 -329.070533 -329.114382 33.368 -1923.766891 -1936.747543 -1948.603070 -1784.770510 20084 gdb_20085 CC1C(C2CN2)N1C 3.31555 1.467500 1.224270 0.5532 76.20 -0.2139 0.0789 0.2927 1075.5529 0.176693 -345.120281 -345.111392 -345.110448 -345.153984 32.350 -1800.104320 -1812.301213 -1823.563744 -1667.394324 20085 gdb_20086 CC1C(C2CO2)N1C 3.36101 1.466400 1.225780 1.6432 72.45 -0.2193 0.0774 0.2966 1058.1974 0.163863 -365.001510 -364.992722 -364.991778 -365.035176 31.628 -1737.845387 -1749.217106 -1759.886641 -1611.849738 20086 gdb_20087 CC1C(O)C1C1CC1 3.23748 1.459880 1.225610 1.3851 75.61 -0.2372 0.0728 0.3100 1080.4274 0.176273 -348.971401 -348.962595 -348.961651 -349.004966 32.811 -1867.555890 -1879.805493 -1891.068025 -1735.119488 20087 gdb_20088 CC1C(O)C1C1CO1 3.14532 1.749850 1.575770 2.7070 67.43 -0.2306 0.0751 0.3057 909.6109 0.153222 -384.897035 -384.888911 -384.887966 -384.929665 30.221 -1684.557323 -1695.457154 -1705.533066 -1564.649138 20088 gdb_20089 CC1C(O)C1N1CC1 3.23567 1.620000 1.339070 2.7171 72.48 -0.2258 0.0785 0.3042 998.9818 0.164650 -365.008405 -364.999918 -364.998973 -365.041593 31.419 -1742.172062 -1753.732660 -1764.401568 -1615.876463 20089 gdb_20090 OC1C(O)C1C1CC1 3.49329 1.446100 1.246540 1.9731 68.48 -0.2269 0.0536 0.2805 1032.0252 0.153072 -384.892862 -384.884609 -384.883664 -384.926076 31.032 -1681.938728 -1692.757611 -1702.833523 -1562.397009 20090 gdb_20091 OC1C(O)C1C1CN1 3.39133 1.575170 1.432660 2.9619 63.86 -0.2308 0.0484 0.2792 934.9989 0.142220 -400.931918 -400.923883 -400.922939 -400.964800 29.903 -1557.842548 -1567.909048 -1577.392591 -1444.469870 20091 gdb_20092 OC1C(O)C1C1CO1 3.46606 1.570450 1.411870 3.1670 60.19 -0.2383 0.0456 0.2839 922.8131 0.129295 -420.814283 -420.806368 -420.805423 -420.846873 29.192 -1496.296466 -1505.549713 -1514.439633 -1389.478118 20092 gdb_20093 OC1C(O)C1N1CC1 3.50114 1.637680 1.413340 2.5996 65.07 -0.2324 0.0703 0.3027 931.9073 0.141773 -400.930882 -400.923151 -400.922207 -400.963291 29.246 -1557.192449 -1567.449711 -1576.933255 -1443.522959 20093 gdb_20094 C1CC1C12CC1CC2 4.22920 1.528860 1.381390 0.2516 79.15 -0.2292 0.0909 0.3202 990.7829 0.178335 -311.826930 -311.819518 -311.818574 -311.858690 29.436 -1913.574890 -1926.699869 -1937.962400 -1780.261858 20094 gdb_20095 C1CC1C12CC1CO2 4.33142 1.655630 1.480120 1.5101 72.28 -0.2239 0.0785 0.3024 916.5813 0.154275 -347.746061 -347.738921 -347.737977 -347.777515 27.902 -1726.495632 -1738.013560 -1748.090099 -1606.105520 20095 gdb_20096 C1CC1C12CC1OC2 4.45792 1.525990 1.374280 1.9016 71.60 -0.2265 0.0748 0.3014 954.3107 0.154140 -347.739660 -347.732447 -347.731503 -347.771604 27.925 -1722.478947 -1733.951067 -1744.027606 -1602.396315 20096 gdb_20097 C1CC1C12CCC1O2 5.09076 1.520560 1.383660 1.7322 72.02 -0.2392 0.0873 0.3265 952.2702 0.154131 -347.755505 -347.748312 -347.747368 -347.787036 27.982 -1732.421827 -1743.906497 -1753.983036 -1612.080034 20097 gdb_20098 C1CN1C12CC1CC2 4.20143 1.708300 1.508930 1.1991 75.52 -0.2107 0.0900 0.3006 913.9779 0.166379 -327.861878 -327.854665 -327.853721 -327.893208 28.524 -1786.900903 -1799.261576 -1809.931111 -1659.695417 20098 gdb_20099 C1CN1C12CC1OC2 4.43481 1.705490 1.498720 1.8557 68.01 -0.2130 0.0789 0.2919 878.1438 0.142277 -363.773292 -363.766327 -363.765383 -363.804498 26.992 -1594.979158 -1605.717720 -1615.201263 -1480.810798 20099 gdb_20100 C1NC1C12CC1CO2 4.92606 1.555640 1.404570 1.4507 68.70 -0.2275 0.0729 0.3003 921.7267 0.143125 -363.785528 -363.778514 -363.777569 -363.816982 26.924 -1602.657358 -1613.365172 -1622.848088 -1488.644621 20100 gdb_20101 C1NC1C12CCC1N2 4.47866 1.550740 1.400120 0.3824 72.13 -0.2368 0.0780 0.3148 945.1680 0.155802 -343.913124 -343.905975 -343.905031 -343.944733 27.622 -1670.454058 -1681.965711 -1692.042250 -1549.801020 20101 gdb_20102 C1NC1C12CCC1O2 4.63993 1.545600 1.397060 1.5490 68.52 -0.2397 0.0715 0.3112 931.7575 0.142810 -363.793856 -363.786754 -363.785810 -363.825460 27.132 -1607.883253 -1618.535846 -1628.019390 -1493.964642 20102 gdb_20103 C1NC1C12CN1CC2 4.18153 1.709460 1.522750 2.2559 71.38 -0.2292 0.0735 0.3027 897.4564 0.155770 -343.907286 -343.900201 -343.899257 -343.938719 27.441 -1666.790661 -1678.342474 -1688.419014 -1546.027181 20103 gdb_20104 C1OC1C12CC1CC2 4.93509 1.497590 1.366010 1.5813 72.08 -0.2449 0.0829 0.3278 954.2928 0.154470 -347.751166 -347.744000 -347.743056 -347.782713 27.624 -1729.699066 -1741.200678 -1751.277218 -1609.367312 20104 gdb_20105 C1OC1C12CC1CO2 5.01648 1.567270 1.419660 0.4712 64.90 -0.2360 0.0593 0.2953 898.2207 0.130303 -383.666007 -383.659088 -383.658143 -383.697415 26.145 -1539.927794 -1549.806668 -1558.696588 -1432.623755 20105 gdb_20106 C1OC1C12CC1OC2 5.23010 1.489360 1.361760 2.0005 64.55 -0.2356 0.0665 0.3021 915.9478 0.130340 -383.663593 -383.656689 -383.655745 -383.694983 26.069 -1538.412987 -1548.301274 -1557.191821 -1431.097653 20106 gdb_20107 C1OC1C12CCC1N2 4.51900 1.571800 1.414780 1.6573 68.41 -0.2535 0.0765 0.3300 920.6494 0.143039 -363.795007 -363.787975 -363.787031 -363.826486 26.826 -1608.605516 -1619.302035 -1628.785578 -1494.608466 20107 gdb_20108 C1OC1C12CCC1O2 4.67922 1.563770 1.410910 0.4156 64.83 -0.2511 0.0676 0.3188 907.9151 0.130030 -383.675003 -383.668012 -383.667068 -383.706510 26.329 -1545.572865 -1555.406558 -1564.297106 -1438.330949 20108 gdb_20109 C1OC1C12CN1CC2 4.22970 1.721150 1.536460 2.0569 67.52 -0.2371 0.0787 0.3158 876.0933 0.142964 -363.788807 -363.781812 -363.780868 -363.820216 26.666 -1604.714961 -1615.434697 -1624.918240 -1490.673985 20109 gdb_20110 C1CC1C(=O)C2CC2 5.60731 1.174440 1.143890 2.5041 74.65 -0.2420 -0.0127 0.2294 1115.6475 0.153987 -347.804454 -347.796549 -347.795604 -347.837473 29.230 -1763.137765 -1774.175648 -1784.251560 -1643.729705 20110 gdb_20111 O=C(C1CC1)C1CN1 5.70335 1.194070 1.152320 2.6856 71.25 -0.2542 -0.0257 0.2284 1082.8825 0.143027 -363.844631 -363.836946 -363.836002 -363.877322 28.091 -1639.745023 -1650.031778 -1659.515321 -1526.508514 20111 gdb_20112 O=C(C1CC1)C1CO1 3.99979 1.442500 1.250850 2.1136 66.31 -0.2493 -0.0280 0.2213 996.6044 0.129784 -383.720281 -383.712621 -383.711677 -383.752975 27.658 -1573.985217 -1583.399107 -1592.289655 -1467.488155 20112 gdb_20113 C1CC1C(=O)N2CC2 4.87282 1.359080 1.200510 2.9035 71.06 -0.2454 0.0057 0.2511 1036.2036 0.142429 -363.850560 -363.842798 -363.841853 -363.883256 28.230 -1643.465524 -1653.703961 -1663.186877 -1530.232152 20113 gdb_20114 O=C(C1CN1)C1CN1 5.87005 1.204200 1.159690 1.2330 68.05 -0.2612 -0.0385 0.2227 1053.9114 0.131949 -379.884068 -379.876577 -379.875633 -379.916479 27.008 -1515.887924 -1525.407236 -1534.297783 -1408.853086 20114 gdb_20115 O=C(C1CN1)C1CO1 4.06215 1.476250 1.267810 2.8411 62.81 -0.2587 -0.0423 0.2165 962.4243 0.118740 -399.759035 -399.751570 -399.750626 -399.791512 26.546 -1449.699530 -1458.346604 -1466.644155 -1349.443672 20115 gdb_20116 O=C(C1CN1)N1CC1 5.09833 1.352800 1.199160 2.6236 67.83 -0.2539 -0.0085 0.2454 1015.4845 0.131428 -379.890274 -379.882688 -379.881744 -379.922805 27.133 -1519.782245 -1529.241943 -1538.132491 -1412.822708 20116 gdb_20117 O=C(C1CO1)C1CO1 6.12145 1.170840 1.129750 3.2164 59.81 -0.2575 -0.0522 0.2053 1044.5043 0.105360 -419.628659 -419.621111 -419.620167 -419.661802 25.980 -1380.158355 -1387.864793 -1395.569348 -1287.057982 20117 gdb_20118 O=C(C1CO1)N1CC1 4.99778 1.366440 1.199190 4.3563 63.63 -0.2540 -0.0152 0.2389 997.5834 0.118168 -399.763162 -399.755579 -399.754634 -399.795965 26.595 -1452.289259 -1460.862287 -1469.159211 -1352.237969 20118 gdb_20119 C1CN1C(=O)N2CC2 4.36266 1.593900 1.267160 2.7764 67.33 -0.2473 0.0217 0.2691 960.5160 0.130864 -379.892956 -379.885325 -379.884381 -379.925525 27.200 -1521.465224 -1530.896684 -1539.787232 -1414.529533 20119 gdb_20120 CC(C1CC1)C2CC2 3.28516 1.421370 1.082720 0.1478 81.76 -0.2655 0.0868 0.3523 1169.7225 0.200094 -313.047335 -313.038516 -313.037572 -313.080818 33.544 -2051.538392 -2065.557570 -2078.006094 -1905.935596 20120 gdb_20121 CC(C1CC1)C1CO1 3.21521 1.511940 1.123590 1.6958 74.83 -0.2581 0.0912 0.3493 1105.4663 0.176169 -348.970577 -348.961990 -348.961046 -349.003958 31.799 -1867.038823 -1879.425851 -1890.688382 -1734.486959 20121 gdb_20122 CC(C1CC1)N1CC1 3.40142 1.510330 1.138720 0.8995 78.98 -0.2296 0.0851 0.3146 1108.3370 0.188304 -329.083666 -329.075087 -329.074143 -329.116712 32.510 -1925.732250 -1939.012850 -1950.868378 -1786.232606 20122 gdb_20123 CC(C1CO1)C1CO1 4.12044 1.338010 1.135420 2.3554 67.68 -0.2651 0.0858 0.3509 1075.2709 0.152424 -384.892125 -384.883814 -384.882869 -384.925425 29.948 -1681.476254 -1692.258741 -1702.334653 -1561.988500 20123 gdb_20124 CC(N1CC1)C1OC1 3.57939 1.492490 1.139940 1.8728 71.68 -0.2392 0.0814 0.3206 1068.7153 0.164366 -365.006005 -364.997643 -364.996698 -365.039054 30.768 -1740.666040 -1752.305077 -1762.973985 -1614.283218 20124 gdb_20125 C1CC1C(C2CC2)O 4.30223 1.248370 1.105560 1.5444 75.11 -0.2634 0.0730 0.3364 1145.1188 0.176637 -348.973252 -348.964624 -348.963679 -349.006702 32.309 -1868.717409 -1881.078709 -1892.340613 -1736.208844 20125 gdb_20126 OC(C1CC1)C1CN1 4.39574 1.260260 1.113340 2.8341 71.30 -0.2371 0.0630 0.3001 1114.3696 0.165739 -365.014844 -365.006386 -365.005442 -365.048130 31.204 -1746.212592 -1757.791388 -1768.460924 -1619.978489 20126 gdb_20127 OC(C1CC1)C1CO1 3.39340 1.492800 1.128590 1.4445 67.79 -0.2553 0.0668 0.3221 1067.1959 0.152277 -384.893558 -384.884925 -384.883980 -384.927492 30.828 -1682.375474 -1692.955904 -1703.031816 -1563.285561 20127 gdb_20128 OC(C1CN1)C1CN1 4.55920 1.279250 1.128500 3.1873 68.16 -0.2404 0.0590 0.2994 1081.9463 0.154696 -381.054088 -381.045955 -381.045011 -381.086958 30.013 -1622.234384 -1633.127941 -1643.204480 -1502.116611 20128 gdb_20129 OC(C1CN1)C1CO1 3.50749 1.476090 1.127850 1.2501 64.26 -0.2501 0.0599 0.3100 1045.7561 0.141162 -400.933001 -400.924578 -400.923634 -400.966812 29.774 -1558.522140 -1568.345166 -1577.828710 -1445.732418 20129 gdb_20130 OC(C1CO1)C1CO1 4.59992 1.316800 1.150530 0.8051 60.69 -0.2627 0.0739 0.3366 1034.1290 0.129447 -420.819420 -420.811669 -420.810725 -420.852086 28.125 -1499.519979 -1508.876138 -1517.766686 -1392.749323 20130 gdb_20131 C1CC1C1CC2CC12 4.90945 1.354210 1.218720 0.2056 78.75 -0.2494 0.0901 0.3394 1061.2447 0.178504 -311.824081 -311.816719 -311.815775 -311.855884 29.123 -1911.787117 -1924.943471 -1936.206002 -1778.501068 20131 gdb_20132 C1CC1C1CC2OC12 5.06474 1.388370 1.249790 1.7095 71.57 -0.2470 0.0892 0.3362 1009.1196 0.154246 -347.747684 -347.740541 -347.739597 -347.779358 27.620 -1727.514079 -1739.030124 -1749.106664 -1607.262020 20132 gdb_20133 C1CC1C1OC2CC12 4.69014 1.573850 1.501000 1.5729 70.62 -0.2326 0.0827 0.3154 913.7387 0.154429 -347.741122 -347.734078 -347.733134 -347.772504 27.569 -1723.396365 -1734.974534 -1745.051073 -1602.961073 20133 gdb_20134 C1C2CC(C12)N1CC1 5.52272 1.381720 1.231860 0.8051 76.21 -0.2299 0.0911 0.3210 1027.4810 0.166559 -327.859860 -327.852702 -327.851758 -327.891351 28.080 -1785.634590 -1798.029776 -1808.699311 -1658.530132 20134 gdb_20135 C1CN1C1CC2NC12 4.39113 1.679730 1.525830 2.2984 71.51 -0.2130 0.0781 0.2911 890.7406 0.155434 -343.895776 -343.888775 -343.887831 -343.927165 27.356 -1659.568032 -1671.172556 -1681.249096 -1538.776942 20135 gdb_20136 C1CN1C1CC2OC12 4.47611 1.704780 1.549620 1.4766 67.61 -0.2225 0.0780 0.3005 866.5189 0.142601 -363.780094 -363.773194 -363.772250 -363.811392 26.607 -1599.247475 -1610.026824 -1619.510368 -1485.136845 20136 gdb_20137 C1NC1C1CC2CN12 5.09225 1.420300 1.268050 2.8364 71.70 -0.2273 0.0768 0.3041 993.6416 0.155706 -343.900845 -343.893763 -343.892819 -343.932455 27.324 -1662.748875 -1674.302571 -1684.379111 -1542.096465 20137 gdb_20138 C1NC1C1OC2CC12 5.38914 1.397780 1.271590 1.5337 68.16 -0.2333 0.0709 0.3043 982.3796 0.143202 -363.781924 -363.774970 -363.774026 -363.813464 26.686 -1600.395816 -1611.141280 -1620.624824 -1486.437044 20138 gdb_20139 C1OC1C1CC2CC12 5.12322 1.366720 1.230500 1.8051 71.49 -0.2501 0.0876 0.3377 1014.8795 0.154606 -347.746145 -347.739030 -347.738086 -347.777867 27.360 -1726.548343 -1738.081958 -1748.158498 -1606.326404 20139 gdb_20140 C1OC1C1CC2CN12 4.73242 1.534650 1.449940 1.9712 66.62 -0.2375 0.0769 0.3144 905.2205 0.143056 -363.781424 -363.774468 -363.773524 -363.812967 26.426 -1600.082062 -1610.826271 -1620.309814 -1486.125172 20140 gdb_20141 C1OC1C1CC2NC12 5.20218 1.394850 1.255790 2.3162 68.24 -0.2306 0.0791 0.3098 983.4248 0.143178 -363.785943 -363.778969 -363.778024 -363.817512 26.609 -1602.917775 -1613.650689 -1623.133605 -1488.977201 20141 gdb_20142 C1OC1C1CC2OC12 5.29421 1.405500 1.265490 2.6139 64.31 -0.2557 0.0785 0.3342 961.3747 0.130318 -383.669609 -383.662716 -383.661772 -383.701169 25.868 -1542.188081 -1552.083271 -1560.973818 -1434.979424 20142 gdb_20143 C1OC1C1OC2CC12 4.96588 1.538200 1.492270 3.0367 63.31 -0.2415 0.0695 0.3110 882.8404 0.130338 -383.661508 -383.654693 -383.653749 -383.692840 25.830 -1537.104631 -1547.048766 -1555.939313 -1429.752901 20143 gdb_20144 O=C1C2C3C2C2C3C12 4.37136 2.462400 2.022140 3.4248 62.99 -0.2208 -0.0111 0.2097 676.3528 0.109232 -345.371935 -345.366667 -345.365723 -345.401072 22.102 -1492.413440 -1501.551853 -1509.256409 -1397.311313 20144 gdb_20145 O=C1C2C3C2C2C3N12 4.45323 2.570170 2.107670 4.3162 59.19 -0.2403 -0.0161 0.2243 646.4866 0.097346 -361.416811 -361.411670 -361.410726 -361.445884 21.182 -1371.969362 -1380.298289 -1387.409849 -1283.204449 20145 gdb_20146 O=C1C2C3C2N2C3C12 4.52367 2.498030 2.051520 2.9063 59.39 -0.2388 -0.0286 0.2102 654.6963 0.097452 -361.410358 -361.405198 -361.404253 -361.439443 21.188 -1367.920047 -1376.237051 -1383.347983 -1279.162664 20146 gdb_20147 O=C1N2C3C2C2C3N12 4.52400 2.684020 2.193960 4.6032 55.30 -0.2522 -0.0218 0.2305 617.9953 0.085434 -377.460030 -377.455022 -377.454078 -377.489025 20.240 -1250.485502 -1258.008708 -1264.527271 -1168.049018 20147 gdb_20148 CC1C2C3C2C2C3C12 4.05043 2.320860 1.999790 0.0377 72.82 -0.2163 0.0909 0.3072 755.3308 0.156021 -310.627515 -310.621442 -310.620497 -310.657237 25.774 -1788.782803 -1800.970910 -1811.046822 -1667.561869 20148 gdb_20149 CC1C2C3C2C2C3N12 4.11518 2.423950 2.081590 1.4965 69.15 -0.2227 0.0754 0.2981 723.2651 0.144249 -326.670987 -326.665040 -326.664095 -326.700618 24.899 -1667.457703 -1678.835696 -1688.318612 -1552.557040 20149 gdb_20150 CC1C2C3C2N2C3C12 4.16923 2.347840 2.031650 1.8429 68.94 -0.2220 0.0773 0.2993 733.1402 0.144454 -326.670078 -326.664116 -326.663172 -326.699761 24.800 -1666.887297 -1678.255878 -1687.739421 -1552.019265 20150 gdb_20151 OC1C2C3C2C2C3C12 4.11444 2.367580 2.035640 1.7019 65.22 -0.2205 0.0813 0.3018 708.0179 0.132648 -346.552295 -346.546502 -346.545558 -346.581797 24.516 -1605.248343 -1615.834420 -1624.724967 -1497.004296 20151 gdb_20152 OC1C2C3C2N2C3C12 4.23536 2.393890 2.066220 1.8281 61.45 -0.2313 0.0666 0.2979 686.5635 0.120987 -362.592992 -362.587310 -362.586366 -362.622453 23.561 -1482.181906 -1491.948456 -1500.246007 -1380.289504 20152 gdb_20153 C1C2C3C4C1CC2N34 3.49568 3.019020 2.722960 1.7933 68.52 -0.2245 0.0961 0.3206 642.0720 0.147220 -326.697136 -326.692244 -326.691300 -326.725703 22.017 -1683.866436 -1695.906451 -1705.389994 -1568.298103 20153 gdb_20154 C1C2C3C4C2CC1N34 3.47010 3.071610 2.740860 1.6510 69.03 -0.2351 0.1049 0.3400 639.7321 0.146902 -326.694939 -326.690022 -326.689078 -326.723514 22.137 -1682.487798 -1694.512126 -1703.995669 -1566.924486 20154 gdb_20155 C1C2C3C4C3C1CC24 3.42321 2.954920 2.668550 0.0844 72.58 -0.2529 0.1001 0.3529 664.1765 0.158650 -310.653195 -310.648184 -310.647239 -310.681814 23.005 -1804.897234 -1817.751756 -1827.827668 -1682.984158 20155 gdb_20156 C1C2C3C4C3C1OC24 3.58678 3.051160 2.742390 1.5362 65.01 -0.2467 0.0941 0.3408 623.3972 0.134695 -346.578608 -346.573834 -346.572890 -346.607102 21.500 -1621.759987 -1632.985496 -1641.876043 -1512.883411 20156 gdb_20157 C1C2C3OC1C1C3N21 3.66320 3.115900 2.797980 0.3910 61.10 -0.2386 0.0852 0.3238 601.7996 0.123045 -362.620192 -362.615522 -362.614578 -362.648641 20.595 -1499.250150 -1509.651740 -1517.949291 -1396.722710 20157 gdb_20158 O1C2C3C4C3C1OC24 3.75694 3.165730 2.816860 2.1776 57.26 -0.2651 0.0856 0.3507 583.3254 0.110798 -382.505989 -382.501479 -382.500534 -382.534347 19.868 -1439.857679 -1449.471116 -1457.175044 -1344.010699 20158 gdb_20159 C1C2CC3=CCC1C23 3.59855 2.682040 2.013420 0.7104 76.87 -0.2145 0.0035 0.2180 736.7762 0.156726 -310.619263 -310.613460 -310.612516 -310.648621 25.033 -1783.604599 -1795.962133 -1806.038673 -1662.155252 20159 gdb_20160 C1C2CC=C3CN1C23 3.75981 2.725140 2.073310 1.1013 73.11 -0.2067 -0.0031 0.2037 707.5097 0.145388 -326.650124 -326.644488 -326.643544 -326.679362 24.059 -1654.365983 -1665.939131 -1675.422675 -1539.218709 20160 gdb_20161 C1C2CN=C3OC1C23 3.74978 2.885050 2.136820 3.6810 63.70 -0.2356 -0.0179 0.2177 665.7935 0.121123 -362.592821 -362.587398 -362.586453 -362.621954 22.683 -1482.074602 -1492.003676 -1500.300600 -1379.976377 20161 gdb_20162 C1C2OC3CC=C1C23 3.73111 2.823110 2.116800 1.0296 69.92 -0.2220 -0.0098 0.2122 687.4937 0.132609 -346.537608 -346.532061 -346.531117 -346.566799 23.478 -1596.032118 -1606.772563 -1615.663110 -1487.592916 20162 gdb_20163 C1C2CC3C=CC1C23 3.26627 2.891190 2.032310 0.1985 74.87 -0.2267 0.0216 0.2484 733.7119 0.157589 -310.652138 -310.646425 -310.645480 -310.681514 24.581 -1804.233957 -1816.647968 -1826.723880 -1682.795905 20163 gdb_20164 C1C2CC3C=CC1N23 3.36810 2.991230 2.074290 1.6090 71.17 -0.2078 0.0124 0.2203 708.2074 0.146075 -326.693538 -326.687950 -326.687006 -326.722841 23.649 -1681.608658 -1693.211927 -1702.695471 -1566.502172 20164 gdb_20165 C1C2OC3C=CC1C23 3.41242 2.994030 2.120070 1.8027 67.36 -0.2325 0.0013 0.2338 686.8743 0.133538 -346.574824 -346.569360 -346.568416 -346.604029 23.081 -1619.385493 -1630.178021 -1639.068568 -1510.955076 20165 gdb_20166 C1C2CC3CCC1C23 3.15618 2.636230 1.909440 0.1900 76.44 -0.2633 0.0772 0.3405 792.4787 0.181081 -311.859920 -311.853663 -311.852719 -311.890220 26.227 -1934.276412 -1948.126163 -1959.388695 -1800.047217 20166 gdb_20167 C1C2CC3OCC1C23 3.26986 2.774660 1.998470 1.6074 69.85 -0.2360 0.0775 0.3134 740.6251 0.157010 -347.783848 -347.777838 -347.776894 -347.813882 24.709 -1750.207315 -1762.434328 -1772.510867 -1628.926140 20167 gdb_20168 C1C2CCC3OC1C23 3.26911 2.756830 1.994770 1.7357 69.60 -0.2386 0.0753 0.3139 743.7032 0.157106 -347.787641 -347.781601 -347.780657 -347.817939 24.662 -1752.587456 -1764.795644 -1774.872183 -1631.471944 20168 gdb_20169 C1C2COC3CN1C23 3.40973 2.818010 2.044080 1.2037 66.18 -0.2152 0.0708 0.2860 713.0748 0.145406 -363.815695 -363.809832 -363.808887 -363.845653 23.747 -1621.587422 -1633.017499 -1642.500415 -1506.635931 20169 gdb_20170 C1C2OC3CCN1C23 3.34690 2.879080 2.051360 0.6876 66.26 -0.2156 0.0620 0.2776 712.9766 0.145582 -363.821571 -363.815770 -363.814826 -363.851428 23.689 -1625.274665 -1636.743647 -1646.227191 -1510.259796 20170 gdb_20171 C1C2OC3COC1C23 3.39025 2.882520 2.074350 1.8815 62.84 -0.2446 0.0712 0.3159 694.7791 0.132943 -383.708441 -383.702689 -383.701745 -383.738278 23.172 -1566.555511 -1577.166688 -1586.057235 -1458.265655 20171 gdb_20172 C1C2C3C=CCC1C23 3.39801 2.627440 1.974750 0.4080 75.30 -0.2217 0.0255 0.2472 752.1672 0.157520 -310.655182 -310.649286 -310.648342 -310.684689 25.233 -1806.144094 -1818.443271 -1828.519810 -1684.788246 20172 gdb_20173 C1C2C3N=COC1C23 3.65631 2.824830 2.132850 2.1381 63.09 -0.2379 0.0181 0.2560 672.1438 0.122493 -362.642142 -362.636735 -362.635790 -362.671322 22.453 -1513.023973 -1522.963088 -1531.260012 -1410.955242 20173 gdb_20174 C1C=CC2C3OC1C23 3.51069 2.762580 2.035000 1.5583 68.19 -0.2178 0.0211 0.2389 707.8569 0.133204 -346.573242 -346.567580 -346.566636 -346.602615 23.786 -1618.392774 -1629.061055 -1637.951602 -1510.067778 20174 gdb_20175 C1C2C3CC=CC1C23 3.40952 2.601690 1.934440 0.3070 74.90 -0.2305 0.0261 0.2566 759.1459 0.157443 -310.650765 -310.644781 -310.643837 -310.680459 25.303 -1803.372387 -1815.616343 -1825.692882 -1682.133883 20175 gdb_20176 C1C2C3OC=NC1C23 3.65864 2.817050 2.116440 2.0982 62.91 -0.2445 0.0191 0.2636 674.7216 0.122476 -362.638221 -362.632768 -362.631823 -362.667496 22.461 -1510.563510 -1520.473760 -1528.770684 -1408.554392 20176 gdb_20177 C1C=CC2OC3C1C23 3.54109 2.715680 2.018140 1.7485 67.43 -0.2202 0.0064 0.2265 711.2622 0.133092 -346.567458 -346.561713 -346.560769 -346.596981 23.891 -1614.763262 -1625.379459 -1634.270007 -1506.532392 20177 gdb_20178 C1C2C3CCC=C1C23 3.74474 2.460380 1.866480 0.7221 77.21 -0.2208 -0.0006 0.2202 767.2796 0.156801 -310.606586 -310.600607 -310.599663 -310.636135 25.619 -1775.649667 -1787.896760 -1797.973300 -1654.320174 20178 gdb_20179 C1C2C3OCC=C1C23 3.89463 2.586400 1.943830 1.0110 69.86 -0.2278 -0.0174 0.2105 716.5477 0.132576 -346.519421 -346.513665 -346.512721 -346.548829 24.193 -1584.619612 -1595.228907 -1604.119454 -1476.316579 20179 gdb_20180 C1CC2C3OC(=N1)C23 3.93134 2.648630 1.993040 3.6455 64.30 -0.2313 -0.0277 0.2036 691.6910 0.120638 -362.575098 -362.569467 -362.568523 -362.604439 23.411 -1470.953260 -1480.751813 -1489.049364 -1368.985557 20180 gdb_20181 C1C2C3C1OCCN23 3.34940 2.679830 2.033490 0.9810 66.54 -0.2193 0.0863 0.3056 725.9958 0.145552 -363.809371 -363.803475 -363.802531 -363.839059 24.396 -1617.619056 -1629.028424 -1638.511968 -1502.498137 20181 gdb_20182 C1C2C3CCCC1C23 3.13331 2.490430 1.884410 0.1666 76.91 -0.2432 0.0863 0.3294 807.4718 0.181605 -311.856953 -311.850708 -311.849764 -311.886853 26.661 -1932.414593 -1946.271874 -1957.534406 -1797.934394 20182 gdb_20183 C1C2C3CCOC1C23 3.27637 2.594380 1.964360 1.3259 69.69 -0.2381 0.0850 0.3231 756.0795 0.157691 -347.775639 -347.769655 -347.768711 -347.805375 25.120 -1745.056093 -1757.299421 -1767.375961 -1623.587921 20183 gdb_20184 C1C2C3COCC1C23 3.32242 2.584230 1.987140 1.4400 70.24 -0.2339 0.0888 0.3227 751.1113 0.157439 -347.775915 -347.769914 -347.768970 -347.805626 25.093 -1745.229286 -1757.461946 -1767.538486 -1623.745426 20184 gdb_20185 C1C2C3COCC1N23 3.43950 2.614930 2.023480 0.6320 66.55 -0.2305 0.0880 0.3186 727.4885 0.145787 -363.817779 -363.811874 -363.810930 -363.847441 24.264 -1622.895151 -1634.298872 -1643.782416 -1507.757917 20185 gdb_20186 C1C2C3OCCC1C23 3.25728 2.605370 1.969380 1.4446 69.70 -0.2240 0.0842 0.3083 755.0977 0.157480 -347.772560 -347.766533 -347.765589 -347.802366 25.181 -1743.123993 -1755.340338 -1765.416878 -1621.699747 20186 gdb_20187 C1C2C3OCCN1C23 3.37046 2.701220 2.027530 0.4407 66.46 -0.2032 0.0808 0.2840 724.2515 0.145548 -363.802118 -363.796179 -363.795235 -363.831909 24.391 -1613.067733 -1624.450119 -1633.933662 -1498.011448 20187 gdb_20188 C1C2C3OCOC1C23 3.42015 2.720790 2.061660 1.6854 62.29 -0.2369 0.0834 0.3203 703.7231 0.133679 -383.695614 -383.689892 -383.688948 -383.725213 23.532 -1558.506453 -1569.136455 -1578.027003 -1450.067250 20188 gdb_20189 C1C2COCC3C2N13 3.43110 2.612650 2.019350 1.6385 66.43 -0.2312 0.0833 0.3145 726.7922 0.145680 -363.812250 -363.806332 -363.805388 -363.841939 24.294 -1619.425654 -1630.821217 -1640.304761 -1504.305363 20189 gdb_20190 C1C2OCCC3C2N13 3.39843 2.606540 1.996900 0.9571 65.83 -0.2353 0.0795 0.3147 732.0110 0.145853 -363.811598 -363.805655 -363.804711 -363.841383 24.371 -1619.016518 -1630.396394 -1639.879937 -1503.956468 20190 gdb_20191 C1CC2C3OC(C1)C23 3.23714 2.626400 1.970280 1.5658 69.58 -0.2241 0.0843 0.3084 756.4814 0.157301 -347.777637 -347.771626 -347.770681 -347.807365 25.230 -1746.309856 -1758.536242 -1768.612154 -1624.836664 20191 gdb_20192 C1CC2OC3C(O1)C23 3.36394 2.744180 2.058800 1.5444 62.41 -0.2161 0.0700 0.2861 705.6998 0.133140 -383.690290 -383.684510 -383.683566 -383.719880 23.769 -1555.165595 -1565.759202 -1574.649749 -1446.720744 20192 gdb_20193 C1OCC2OC3C1C23 3.45167 2.677420 2.030750 2.5501 63.02 -0.2286 0.0800 0.3086 710.1904 0.132922 -383.689427 -383.683592 -383.682648 -383.719096 23.720 -1554.624055 -1565.183149 -1574.073696 -1446.228777 20193 gdb_20194 C1=CC2C=CC3C1C23 3.49212 2.977860 2.253640 0.1598 72.63 -0.2192 0.0147 0.2339 674.0866 0.133908 -309.462836 -309.457463 -309.456519 -309.491778 23.433 -1685.787868 -1696.638126 -1705.528674 -1577.448439 20194 gdb_20195 C1=CC2C=CC3C1N23 3.65456 3.027300 2.289370 1.6991 68.85 -0.2082 0.0025 0.2108 651.4233 0.122236 -325.504751 -325.499516 -325.498572 -325.533627 22.403 -1563.485737 -1573.533411 -1581.830962 -1461.482266 20195 gdb_20196 C1=CC2N=CN3C1C23 3.63996 3.158740 2.375410 1.9896 64.40 -0.2411 -0.0140 0.2271 623.7316 0.110574 -341.559913 -341.554708 -341.553764 -341.588787 21.673 -1449.496217 -1458.673536 -1466.378091 -1353.868865 20196 gdb_20197 C1=NC2C3N=CN1C23 3.86884 3.206360 2.478220 1.3943 59.39 -0.2334 -0.0310 0.2024 593.0954 0.098985 -357.607695 -357.602764 -357.601819 -357.636380 20.422 -1330.875680 -1339.335757 -1346.446689 -1241.507104 20197 gdb_20198 C1C=C2C=CC3C1C23 3.90486 2.697080 2.016120 0.6229 74.84 -0.1902 -0.0149 0.1752 704.6801 0.132846 -309.401974 -309.396322 -309.395378 -309.431222 23.983 -1647.596416 -1658.271599 -1667.162146 -1539.449004 20198 gdb_20199 C1C=C2C=CC3C2N13 3.93589 2.802830 2.089530 1.4333 70.75 -0.2011 -0.0290 0.1722 675.4982 0.120674 -325.430127 -325.424507 -325.423563 -325.459375 23.406 -1516.658505 -1526.464588 -1534.762140 -1414.888468 20199 gdb_20200 C1C=C2COC3C1C23 3.83014 2.622140 2.045410 1.0645 69.29 -0.2206 -0.0204 0.2002 704.1760 0.133202 -346.543428 -346.537802 -346.536858 -346.572765 23.566 -1599.684221 -1610.375092 -1619.265639 -1491.336634 20200 gdb_20201 C1CC2=CCC3C1C23 3.65428 2.536850 1.981180 0.5592 76.62 -0.2204 -0.0001 0.2203 750.2823 0.157357 -310.633429 -310.627565 -310.626621 -310.662917 25.053 -1792.493891 -1804.813148 -1814.889687 -1671.126120 20201 gdb_20202 C1OC2=NCC3C1C23 3.91690 2.712250 2.062050 3.3097 64.05 -0.2478 -0.0260 0.2217 680.8877 0.121588 -362.599208 -362.593747 -362.592803 -362.628439 22.634 -1486.082502 -1495.987731 -1504.285283 -1384.045773 20202 gdb_20203 C1OC2=NCC3C1N23 4.10744 2.771200 2.086540 3.4059 60.21 -0.2542 -0.0264 0.2278 659.0233 0.110292 -378.650166 -378.644853 -378.643909 -378.679340 21.473 -1369.454934 -1378.563854 -1386.268410 -1273.759811 20203 gdb_20204 C1CC2C=CC3C1C23 3.29090 2.756130 2.162570 0.3096 74.12 -0.2196 0.0197 0.2392 725.3651 0.158055 -310.674809 -310.669117 -310.668173 -310.704126 24.684 -1818.460214 -1830.887402 -1840.963941 -1696.985139 20204 gdb_20205 C1OC2C3C=CC1C23 3.45569 2.863540 2.241510 1.3541 67.20 -0.2143 0.0147 0.2290 679.4975 0.133850 -346.590972 -346.585523 -346.584578 -346.620141 23.125 -1629.518509 -1640.320449 -1649.210369 -1521.065501 20205 gdb_20206 C1OC2C=CC3C1C23 3.43114 2.872070 2.235550 1.5716 66.66 -0.2292 0.0056 0.2348 678.9359 0.134158 -346.593345 -346.587902 -346.586958 -346.622512 23.097 -1631.007588 -1641.813293 -1650.703840 -1522.553325 20206 gdb_20207 C1CC2CCC3C1C23 3.06777 2.580430 2.037200 0.1607 76.02 -0.2581 0.0797 0.3379 783.7186 0.181888 -311.885715 -311.879546 -311.878602 -311.915745 26.168 -1950.463007 -1964.367979 -1975.630510 -1816.064384 20207 gdb_20208 C1CC2COC3C1C23 3.20626 2.692200 2.140270 1.5303 69.12 -0.2294 0.0838 0.3132 731.8952 0.157837 -347.804908 -347.799017 -347.798073 -347.834654 24.595 -1763.422654 -1775.724341 -1785.800880 -1641.960757 20208 gdb_20209 C1CC2OCC3C1C23 3.19890 2.696420 2.107160 1.6140 69.22 -0.2385 0.0796 0.3181 735.5089 0.157877 -347.808535 -347.802585 -347.801641 -347.838453 24.595 -1765.698629 -1777.963293 -1788.039832 -1644.344664 20209 gdb_20210 C1OC2C3OCC1C23 3.39564 2.753370 2.191780 2.5399 62.27 -0.2222 0.0823 0.3045 689.3136 0.133587 -383.718254 -383.712574 -383.711630 -383.747922 23.043 -1572.713257 -1583.369614 -1592.260162 -1464.317352 20210 gdb_20211 C1OC2CCN3C1C23 3.26885 2.797230 2.175410 0.2399 65.92 -0.2319 0.0900 0.3219 706.0965 0.146012 -363.844715 -363.838919 -363.837975 -363.874474 23.731 -1639.797734 -1651.269853 -1660.753397 -1524.721368 20211 gdb_20212 C1OC2COC3C1C23 3.34482 2.807000 2.206990 1.7234 62.22 -0.2368 0.0826 0.3195 685.7536 0.133734 -383.725728 -383.720068 -383.719124 -383.755334 23.048 -1577.403259 -1588.072167 -1596.962714 -1468.968449 20212 gdb_20213 C1OC2OCC3C1C23 3.35678 2.805920 2.162480 2.7643 61.86 -0.2506 0.0766 0.3271 690.3172 0.134083 -383.736389 -383.730715 -383.729771 -383.766149 22.889 -1584.093132 -1594.753255 -1603.643803 -1475.754958 20213 gdb_20214 C1=CC2C3C4C1C4C23 3.58194 3.146530 2.193780 0.6053 70.90 -0.2144 0.0273 0.2417 669.1956 0.133577 -309.418719 -309.413466 -309.412522 -309.447514 23.360 -1658.104054 -1669.029613 -1677.920160 -1549.672381 20214 gdb_20215 C1=CC2C3C4C1C4N23 3.69826 3.210130 2.235340 1.5256 67.66 -0.2241 0.0123 0.2364 645.9993 0.121816 -325.460862 -325.455712 -325.454767 -325.489606 22.478 -1535.944994 -1546.046007 -1554.342931 -1433.858693 20215 gdb_20216 C1CC2C3C4C1C4C23 3.33048 2.895380 2.037820 0.0510 72.85 -0.2019 0.0870 0.2890 732.0472 0.157445 -310.616514 -310.610575 -310.609631 -310.646723 24.801 -1781.879576 -1794.151770 -1804.228310 -1660.964240 20216 gdb_20217 C1CC2C3C4C1C4N23 3.43658 2.961590 2.089830 1.7144 69.33 -0.2129 0.0709 0.2837 705.2124 0.145880 -326.657812 -326.652133 -326.651188 -326.687323 23.846 -1659.190272 -1670.736437 -1680.219353 -1544.214308 20217 gdb_20218 C1CN2C3C4C(C23)N14 3.41503 3.152340 2.183400 0.1759 66.05 -0.2135 0.0586 0.2721 674.0839 0.133404 -342.686617 -342.680864 -342.679920 -342.717025 23.214 -1528.661497 -1539.272047 -1548.162594 -1420.625783 20218 gdb_20219 C1CN2C3C4C1C4C23 3.37327 3.023100 2.110990 1.2522 69.42 -0.2110 0.0732 0.2842 702.3975 0.145468 -326.652341 -326.646525 -326.645581 -326.682405 24.019 -1655.757170 -1667.217367 -1676.700910 -1541.128219 20219 gdb_20220 C1OC2C3C2N2C1C32 3.62286 3.064090 2.188340 0.9005 62.31 -0.2162 0.0602 0.2763 655.5751 0.121557 -362.572877 -362.567458 -362.566513 -362.602189 22.321 -1469.559562 -1479.491147 -1487.788071 -1367.573662 20220 gdb_20221 C1OC2C3C4C1C4C23 3.50741 3.002550 2.139850 1.5542 65.85 -0.2123 0.0787 0.2910 680.5038 0.133244 -346.532861 -346.527278 -346.526334 -346.562382 23.271 -1593.053333 -1603.771187 -1612.661734 -1484.821208 20221 gdb_20222 C1=CC2C3C4C(C13)N24 4.43207 2.802600 2.434290 1.6600 66.76 -0.2311 0.0009 0.2321 627.0168 0.122201 -325.457935 -325.453017 -325.452073 -325.486501 21.551 -1534.108275 -1544.354870 -1552.652421 -1431.910277 20222 gdb_20223 C1=CC2C3C4C1C2N34 4.45665 2.780750 2.371780 1.8039 65.91 -0.2400 0.0036 0.2436 632.0367 0.122544 -325.463280 -325.458403 -325.457459 -325.491843 21.317 -1537.462311 -1547.734633 -1556.032185 -1435.262430 20223 gdb_20224 C1=CC2C3C4C3C2C14 4.33534 2.741730 2.366370 0.2964 70.28 -0.2317 0.0162 0.2479 650.6439 0.133961 -309.416542 -309.411537 -309.410593 -309.445149 22.364 -1656.737967 -1667.819148 -1676.709696 -1548.188322 20224 gdb_20225 C1=CC2C3C4C3N2C14 4.47300 2.825830 2.428950 1.7855 66.56 -0.2153 0.0051 0.2205 626.1968 0.122222 -325.450630 -325.445724 -325.444780 -325.479180 21.532 -1529.524322 -1539.778447 -1548.075998 -1427.316284 20225 gdb_20226 C1C=C2C3C4C1C2N34 4.57155 2.715170 2.325520 2.1181 69.12 -0.2082 -0.0474 0.1608 638.8237 0.120705 -325.385997 -325.380815 -325.379871 -325.414785 22.241 -1488.966533 -1499.047465 -1507.345016 -1386.907842 20226 gdb_20227 C1C=C2C3C4C2C1N34 4.51197 2.756560 2.380250 0.9271 70.07 -0.2095 -0.0473 0.1621 633.4171 0.120341 -325.378820 -325.373540 -325.372596 -325.407641 22.664 -1484.462901 -1494.482337 -1502.779889 -1382.424917 20227 gdb_20228 C1C=C2C3C4C3C2C14 4.45113 2.675590 2.304850 1.1698 73.70 -0.1936 -0.0311 0.1625 658.8927 0.132150 -309.340905 -309.335590 -309.334645 -309.369730 23.352 -1609.275068 -1620.161722 -1629.051642 -1500.862221 20228 gdb_20229 C1C=C2C3C4C3N1C24 4.51239 2.829850 2.386320 0.9396 69.93 -0.2018 -0.0432 0.1587 628.4853 0.120139 -325.370202 -325.364920 -325.363976 -325.398983 22.867 -1479.055028 -1489.073209 -1497.370761 -1376.991944 20229 gdb_20230 C1N=C2C3C4C(C13)N24 4.68875 2.783700 2.427330 3.8489 64.38 -0.2074 -0.0520 0.1555 611.9619 0.108708 -341.434396 -341.429348 -341.428403 -341.463059 21.587 -1370.733170 -1380.009008 -1387.712936 -1274.973414 20230 gdb_20231 C1CC2C3C4C(C13)N24 4.09496 2.645180 2.275430 1.7250 69.12 -0.2288 0.0851 0.3138 681.9402 0.146097 -326.673179 -326.667792 -326.666848 -326.702322 23.024 -1668.833203 -1680.562601 -1690.046144 -1553.626315 20231 gdb_20232 C1CC2C3C4C1C2N34 4.10635 2.614340 2.215560 1.9857 68.64 -0.2386 0.0742 0.3128 688.6682 0.146462 -326.678931 -326.673553 -326.672609 -326.708122 22.854 -1672.442634 -1684.177680 -1693.661224 -1557.265867 20232 gdb_20233 C1CC2C3C4C3C2C14 4.01041 2.579270 2.206950 0.0631 72.80 -0.2344 0.0938 0.3282 707.8651 0.157769 -310.631478 -310.625972 -310.625028 -310.660707 23.915 -1791.269621 -1803.813526 -1813.890066 -1669.739326 20233 gdb_20234 C1CC2C3C4C3N2C14 4.13384 2.653020 2.261220 1.6613 69.09 -0.2194 0.0838 0.3032 682.8315 0.146110 -326.666831 -326.661418 -326.660474 -326.696026 23.084 -1664.849775 -1676.562858 -1686.046402 -1549.675519 20234 gdb_20235 C1OC2C3C4C1C2N34 4.33413 2.691060 2.309870 1.2760 61.54 -0.2497 0.0703 0.3200 641.4460 0.122454 -362.599065 -362.594005 -362.593061 -362.627967 21.247 -1485.992768 -1496.149628 -1504.447180 -1383.749589 20235 gdb_20236 C1OC2C3C4C2C1N34 4.32085 2.720590 2.372630 1.6357 61.90 -0.2359 0.0795 0.3154 635.1410 0.122172 -362.593858 -362.588798 -362.587854 -362.622718 21.368 -1482.725328 -1492.882189 -1501.179741 -1380.455794 20236 gdb_20237 C1OC2C3C4C3C2C14 4.22844 2.656260 2.302420 1.6274 65.54 -0.2349 0.0979 0.3327 660.0824 0.133889 -346.553667 -346.548484 -346.547540 -346.582609 22.271 -1606.109286 -1617.078143 -1625.968690 -1497.513833 20237 gdb_20238 C1C2C3C4C(CN23)N14 3.38748 3.145710 2.610970 0.1844 65.42 -0.2108 0.0868 0.2976 635.9615 0.135282 -342.751679 -342.746651 -342.745706 -342.780418 21.748 -1569.488488 -1580.553981 -1589.443901 -1460.405461 20238 gdb_20239 C1C2C3CC4C1C4C23 3.14186 3.051090 2.448770 0.0747 72.47 -0.2424 0.0875 0.3299 688.9650 0.158724 -310.675346 -310.670031 -310.669087 -310.704280 23.635 -1818.797186 -1831.460945 -1841.537485 -1697.081775 20239 gdb_20240 C1C2C3CC4C1N4C23 3.20580 3.163880 2.500460 1.6528 68.78 -0.2304 0.0898 0.3202 664.6067 0.146979 -326.715441 -326.710232 -326.709288 -326.744325 22.738 -1695.352988 -1707.194083 -1716.677626 -1579.983576 20240 gdb_20241 C1C2C3CN4C1C4C23 3.26376 3.097360 2.529100 1.6339 68.87 -0.2201 0.0912 0.3113 662.0808 0.146968 -326.714006 -326.708822 -326.707878 -326.742848 22.739 -1694.452513 -1706.309295 -1715.792839 -1579.056745 20241 gdb_20242 C1C2C3OC4C1C4C23 3.25519 3.183180 2.563780 1.3563 64.93 -0.2186 0.0858 0.3044 643.7572 0.134523 -346.590211 -346.585158 -346.584214 -346.618983 22.155 -1629.040974 -1640.091408 -1648.981955 -1520.338845 20242 gdb_20243 O1C2C3OC4C1C4C23 3.35822 3.335110 2.669070 1.8071 57.55 -0.2057 0.0772 0.2829 600.8141 0.110117 -382.498798 -382.493994 -382.493050 -382.527407 20.748 -1435.345261 -1444.774212 -1452.478767 -1339.655786 20243 gdb_20244 C1C2C3C4C(C=C13)N24 4.07275 3.058510 2.517860 0.7841 69.63 -0.2110 -0.0334 0.1776 615.8262 0.121100 -325.403235 -325.398179 -325.397235 -325.431850 22.122 -1499.783533 -1509.943531 -1518.241083 -1397.616283 20244 gdb_20245 C1C2C3C4C=C1C2C34 4.01795 2.970610 2.450470 1.3983 72.83 -0.1939 -0.0168 0.1771 639.3240 0.132961 -309.364012 -309.358906 -309.357962 -309.392647 22.811 -1623.774919 -1634.792722 -1643.683269 -1515.242845 20245 gdb_20246 C1C2C3C4C=C1C2N34 4.13095 3.034930 2.476540 2.0777 68.87 -0.2074 -0.0316 0.1758 618.6837 0.121361 -325.406725 -325.401739 -325.400794 -325.435317 21.808 -1501.973539 -1512.177463 -1520.474387 -1399.791856 20246 gdb_20247 C1N2C3C4C=C1C2C34 4.04152 3.129030 2.536800 1.3175 69.82 -0.1966 -0.0152 0.1814 611.6733 0.121160 -325.404140 -325.398973 -325.398029 -325.432823 22.389 -1500.351429 -1510.441773 -1518.739325 -1398.226849 20247 gdb_20248 O1C2C3C4N=C1C2C34 4.18251 3.174320 2.562650 3.7553 59.71 -0.2116 -0.0569 0.1547 578.4119 0.096226 -361.323465 -361.318583 -361.317639 -361.351977 21.089 -1313.393907 -1321.885359 -1328.996919 -1224.276962 20248 gdb_20249 C1C2C3C2C2C1OC32 3.60686 3.041850 2.427720 1.8568 65.44 -0.2340 0.0752 0.3092 646.4239 0.134063 -346.558466 -346.553449 -346.552504 -346.587190 22.075 -1609.120701 -1620.193725 -1629.083645 -1500.388452 20249 gdb_20250 C1C2C3C4C(CN13)N24 3.66103 3.125560 2.481600 0.4934 66.05 -0.2075 0.0673 0.2747 637.1784 0.134516 -342.700778 -342.695714 -342.694770 -342.729530 21.959 -1537.547652 -1548.590556 -1557.481103 -1428.472783 20250 gdb_20251 C1C2C3C4OC1C4N23 3.69227 3.113660 2.455640 0.4929 61.58 -0.2392 0.0556 0.2948 625.3126 0.122369 -362.600668 -362.595740 -362.594796 -362.629361 21.210 -1486.998665 -1497.238357 -1505.535908 -1384.624336 20251 gdb_20252 C1C2CC3C4C1C2N34 3.55279 3.018720 2.360140 1.6889 69.02 -0.2235 0.0786 0.3021 668.8321 0.146502 -326.677584 -326.672396 -326.671451 -326.706440 22.727 -1671.597380 -1683.451652 -1692.934568 -1556.210397 20252 gdb_20253 C1C2CC3C4C2C1N34 3.53443 3.021220 2.399560 1.8110 69.45 -0.2185 0.0819 0.3004 666.1296 0.146228 -326.670795 -326.665586 -326.664642 -326.699648 22.865 -1667.337221 -1679.178316 -1688.661860 -1551.948356 20253 gdb_20254 C1C2CC3C4C3C2C14 3.47141 2.946290 2.332740 0.2135 73.10 -0.2376 0.0924 0.3300 690.6344 0.158004 -310.633012 -310.627719 -310.626775 -310.661909 23.647 -1792.232220 -1804.909784 -1814.986324 -1670.493591 20254 gdb_20255 C1C2CC3C4C3N1C24 3.51992 3.085510 2.411870 1.5342 69.38 -0.2056 0.0799 0.2854 662.3392 0.146455 -326.667242 -326.662103 -326.661158 -326.696037 22.656 -1665.107682 -1676.992702 -1686.475618 -1549.682421 20255 gdb_20256 C1C2CC3C4C3N2C14 3.57726 3.043130 2.390310 1.5607 69.37 -0.2191 0.0856 0.3047 665.1909 0.146413 -326.672284 -326.667101 -326.666157 -326.701129 22.737 -1668.271582 -1680.128992 -1689.612536 -1552.877697 20256 gdb_20257 C1C2CN3C4C3C2C14 3.62843 2.962270 2.401350 1.4235 69.46 -0.2309 0.0819 0.3128 665.2597 0.146225 -326.671018 -326.665849 -326.664905 -326.699847 22.741 -1667.477156 -1679.343351 -1688.826894 -1552.073230 20257 gdb_20258 C1C2OC3C4C(C23)N14 3.75558 3.069380 2.501870 1.7812 61.90 -0.2238 0.0625 0.2863 621.4116 0.122161 -362.594273 -362.589371 -362.588426 -362.622936 21.200 -1482.985745 -1493.241752 -1501.538676 -1380.592591 20258 gdb_20259 C1C2OC3C4C3C2C14 3.61546 3.069520 2.438300 1.4369 65.67 -0.2247 0.0852 0.3099 645.0504 0.133753 -346.552179 -346.547121 -346.546177 -346.580922 22.260 -1605.175552 -1616.222848 -1625.113396 -1496.455225 20259 gdb_20260 C1C2OC3C4C3N1C24 3.66679 3.211440 2.514390 0.7175 62.03 -0.2054 0.0682 0.2736 618.1518 0.122076 -362.583991 -362.579071 -362.578127 -362.612647 21.317 -1476.533697 -1486.778409 -1495.075961 -1374.136151 20260 gdb_20261 C1C2C3C2C2OC3C12 4.03793 2.779690 2.436170 1.8822 65.13 -0.2365 0.0919 0.3284 645.3265 0.134664 -346.576507 -346.571639 -346.570695 -346.605114 21.669 -1620.441591 -1631.608114 -1640.498661 -1511.635923 20261 gdb_20262 C1C2C3C4C1C2CN34 4.02984 2.747370 2.480160 1.6653 69.15 -0.2350 0.1025 0.3375 658.0407 0.147153 -326.697403 -326.692455 -326.691510 -326.726040 22.096 -1684.033981 -1696.038855 -1705.521771 -1568.509574 20262 gdb_20263 C1C2C3C4CC2C1C34 3.90224 2.715160 2.414390 0.0648 73.14 -0.2541 0.1018 0.3559 682.1979 0.158803 -310.658685 -310.653613 -310.652669 -310.687383 23.030 -1808.342259 -1821.158502 -1831.235042 -1686.478756 20263 gdb_20264 C1C2C3C4CC2C1N34 4.00514 2.797350 2.473050 1.7078 69.49 -0.2318 0.1057 0.3375 657.5489 0.147085 -326.701159 -326.696189 -326.695245 -326.729804 22.167 -1686.390904 -1698.381974 -1707.865517 -1570.871518 20264 gdb_20265 C1C2C3C4OC2C1C34 4.04810 2.793210 2.514450 1.3514 65.13 -0.2371 0.0981 0.3352 638.9521 0.134798 -346.580471 -346.575667 -346.574723 -346.609016 21.501 -1622.929037 -1634.135720 -1643.026267 -1514.084463 20265 gdb_20266 C1C2C3OC2C2C3N12 4.16988 2.811290 2.499190 1.1729 61.25 -0.2253 0.0770 0.3023 621.9286 0.122851 -362.611505 -362.606749 -362.605805 -362.640055 20.800 -1493.798980 -1504.146603 -1512.444155 -1391.334918 20266 gdb_20267 O1C2C3C4OC2C1C34 4.19006 2.863530 2.538800 1.1311 57.40 -0.2500 0.0848 0.3348 602.3457 0.110602 -382.497571 -382.492989 -382.492045 -382.526013 20.086 -1434.575308 -1444.143565 -1451.848121 -1338.781039 20267 gdb_20268 C1C2C3CC4C2C1C34 4.32314 2.559660 2.317870 0.0542 73.83 -0.2582 0.0978 0.3561 690.7471 0.158111 -310.622578 -310.617472 -310.616528 -310.651310 23.046 -1785.684791 -1798.479700 -1808.556239 -1663.842624 20268 gdb_20269 C1C2C3C1N1C2CC31 4.44920 2.631760 2.390120 1.6500 70.09 -0.2224 0.0923 0.3147 664.7833 0.146446 -326.660327 -326.655309 -326.654365 -326.689007 22.267 -1660.768457 -1672.729406 -1682.212950 -1545.271033 20269 gdb_20270 C1C2C3CN4C2C1C34 4.44184 2.638750 2.376760 1.5530 69.76 -0.2223 0.0791 0.3014 664.5563 0.146562 -326.658506 -326.653519 -326.652575 -326.687171 22.157 -1659.625763 -1671.606165 -1681.089708 -1544.118926 20270 gdb_20271 C1C2C3OC4C2C1C34 4.48375 2.605460 2.373340 1.7369 65.76 -0.2371 0.0790 0.3161 650.9147 0.134142 -346.542499 -346.537635 -346.536690 -346.571111 21.555 -1599.101265 -1610.270298 -1619.160218 -1490.298734 20271 gdb_20272 C1C2C3OC4C2N1C34 4.61214 2.685110 2.434620 1.0792 61.88 -0.2303 0.0590 0.2893 625.1667 0.122472 -362.576272 -362.571530 -362.570586 -362.604812 20.674 -1471.689955 -1482.046364 -1490.343915 -1369.219618 20272 gdb_20273 O1C2C3OC4C2C1C34 4.65183 2.651850 2.433810 1.3306 57.76 -0.2289 0.0650 0.2939 611.4725 0.110078 -382.458824 -382.454198 -382.453254 -382.487313 20.096 -1410.261217 -1419.801863 -1427.506419 -1314.496441 20273 gdb_20274 C1C2C1C1C3CC1C23 5.17234 2.062080 1.987280 0.2104 74.30 -0.2492 0.1051 0.3543 753.9448 0.157432 -310.607339 -310.601896 -310.600952 -310.636392 24.108 -1776.122181 -1788.705619 -1798.782159 -1654.481444 20274 gdb_20275 C1C2C1C1C3CN1C23 5.31431 2.117360 2.043000 1.5368 70.60 -0.2204 0.0921 0.3125 726.6648 0.145734 -326.637322 -326.631971 -326.631027 -326.666315 23.381 -1646.332612 -1658.084601 -1667.568144 -1531.031599 20275 gdb_20276 C1C2C1C1C3OC1C23 5.34839 2.077000 1.985690 2.1190 66.29 -0.2293 0.0881 0.3173 718.3373 0.132858 -346.517376 -346.512060 -346.511116 -346.546397 23.056 -1583.336356 -1594.221755 -1603.112303 -1474.790477 20276 gdb_20277 C1C2C1N1C3CC1C23 5.29777 2.145450 2.058280 1.4525 70.73 -0.2240 0.0976 0.3216 722.9554 0.145326 -326.636249 -326.630887 -326.629943 -326.665229 23.543 -1645.659295 -1657.404381 -1666.887925 -1530.350124 20277 gdb_20278 C1C2C3C4CC3C4N12 5.32085 2.122620 2.052380 1.4077 70.68 -0.2287 0.0950 0.3237 723.9425 0.145828 -326.647412 -326.642123 -326.641179 -326.676360 23.142 -1652.664178 -1664.455072 -1673.938616 -1537.334927 20278 gdb_20279 C1C2C3C4NC4C2N13 5.38668 2.153500 2.074900 3.0642 67.61 -0.2124 0.0698 0.2822 704.6935 0.134040 -342.668571 -342.663357 -342.662412 -342.697486 22.591 -1517.337470 -1528.286247 -1537.176167 -1408.364884 20279 gdb_20280 C1C2C3C4OC3C4N12 5.50381 2.138670 2.049810 1.7286 62.79 -0.2290 0.0748 0.3038 688.8369 0.121133 -362.555428 -362.550258 -362.549314 -362.584345 22.123 -1458.610158 -1468.697992 -1476.995544 -1356.376391 20280 gdb_20281 C1C2C3C4OC4C2C13 5.29153 2.126390 2.036990 1.8812 66.51 -0.2515 0.0769 0.3284 709.7307 0.133276 -346.529128 -346.523921 -346.522977 -346.558071 22.532 -1590.710842 -1601.664639 -1610.555187 -1482.116017 20281 gdb_20282 C1C2C3C4OC4C2N13 5.42780 2.180280 2.095310 3.3030 63.28 -0.2284 0.0644 0.2928 684.8980 0.121331 -362.550717 -362.545606 -362.544661 -362.579592 21.811 -1455.653963 -1465.778820 -1474.075744 -1353.393841 20282 gdb_20283 N1C2C1C1C3OC1C23 5.43539 2.120050 2.019740 3.0347 62.82 -0.2301 0.0772 0.3072 693.5710 0.121456 -362.556557 -362.551390 -362.550446 -362.585490 22.210 -1459.318615 -1469.408332 -1477.705884 -1357.094889 20283 gdb_20284 O1C2C1C1C3OC1C23 5.48185 2.141810 2.034690 1.9829 58.65 -0.2395 0.0617 0.3012 674.6645 0.108636 -382.437912 -382.432834 -382.431890 -382.466818 21.484 -1397.138748 -1406.395761 -1414.100317 -1301.635644 20284 gdb_20285 C12C3C1C1C3C3C2N13 4.17959 3.087760 2.835040 1.9082 64.44 -0.2188 0.0671 0.2859 589.1626 0.122591 -325.449064 -325.444513 -325.443569 -325.477312 20.492 -1528.541643 -1539.018533 -1547.316085 -1426.144097 20285 gdb_20286 C12C3C1N1C4C1C3C24 4.15945 3.106360 2.891160 1.6072 64.79 -0.2388 0.0691 0.3079 585.8616 0.122474 -325.448120 -325.443597 -325.442653 -325.476346 20.388 -1527.949274 -1538.443735 -1546.741287 -1425.537923 20286 gdb_20287 C12C3C4C3C3C1C2C43 4.07875 3.015730 2.781130 0.0193 68.51 -0.2414 0.0835 0.3249 610.9598 0.134143 -309.406376 -309.401725 -309.400781 -309.434667 21.402 -1650.358710 -1661.662030 -1670.552577 -1541.610773 20287 gdb_20288 C12C3C4C3N3C1C2C43 4.19490 3.134810 2.870040 1.5676 64.81 -0.2266 0.0718 0.2984 585.2679 0.122540 -325.445127 -325.440608 -325.439663 -325.473346 20.401 -1526.071140 -1536.568111 -1544.865035 -1423.655396 20288 gdb_20289 C12C3C4C5C(C1N25)N34 4.28266 3.154940 2.892420 0.1204 60.62 -0.2128 0.0476 0.2604 567.9210 0.110887 -341.489485 -341.485028 -341.484084 -341.517694 19.627 -1405.302013 -1414.948709 -1422.653264 -1309.257368 20289 gdb_20290 C1CC1C1C2CC1C2 4.98320 1.464950 1.385030 0.1510 78.78 -0.2685 0.0951 0.3636 984.0107 0.179144 -311.798674 -311.791708 -311.790763 -311.830129 28.007 -1895.843996 -1909.248843 -1920.510747 -1762.339574 20290 gdb_20291 C1CC1C1C2CC1O2 5.15403 1.456940 1.372300 2.0851 71.03 -0.2326 0.0810 0.3136 952.5112 0.154502 -347.710107 -347.703237 -347.702293 -347.741494 27.027 -1703.934174 -1715.621529 -1725.698068 -1583.502019 20291 gdb_20292 C1CN1C1C2CC1C2 5.11764 1.544110 1.450690 1.0887 75.90 -0.2218 0.0943 0.3161 935.3111 0.167387 -327.833917 -327.827147 -327.826203 -327.865008 27.097 -1769.355124 -1781.993783 -1792.663319 -1641.999663 20292 gdb_20293 C1CN1C1C2CC1O2 5.30034 1.532720 1.433980 2.0923 68.26 -0.2313 0.0766 0.3079 905.7693 0.142570 -363.745157 -363.738410 -363.737465 -363.776519 26.155 -1577.324193 -1588.199551 -1597.682467 -1463.253724 20293 gdb_20294 C1NC1C1C2CN1C2 5.14928 1.553440 1.493560 2.4543 72.47 -0.2213 0.0711 0.2924 908.8882 0.156698 -343.863324 -343.856709 -343.855765 -343.894386 26.097 -1639.204110 -1651.050853 -1661.127392 -1518.207825 20294 gdb_20295 C1OC1C1C2CC1C2 5.15357 1.525880 1.455100 1.6084 71.92 -0.2621 0.0959 0.3580 920.3955 0.155353 -347.722087 -347.715401 -347.714457 -347.753406 26.159 -1711.451731 -1723.254548 -1733.331088 -1590.976906 20295 gdb_20296 C1OC1C1C2CC1O2 5.32052 1.520890 1.447300 1.8021 64.26 -0.2383 0.0840 0.3222 886.6961 0.130693 -383.633412 -383.626837 -383.625892 -383.664633 25.175 -1519.474138 -1529.568875 -1538.458795 -1412.052755 20296 gdb_20297 C1OC1C1C2CN1C2 5.22766 1.582480 1.528490 1.8492 68.54 -0.2301 0.0816 0.3117 878.9237 0.143921 -363.746397 -363.739900 -363.738956 -363.777332 25.299 -1578.102304 -1589.134540 -1598.618083 -1463.763889 20297 gdb_20298 C1CC1C1C2CCC12 4.60553 1.347650 1.315800 0.2193 79.06 -0.2446 0.0923 0.3369 1042.3457 0.178701 -311.822176 -311.814828 -311.813884 -311.854119 29.010 -1910.591713 -1923.756851 -1935.019383 -1777.393515 20298 gdb_20299 C1CC1C1C2COC12 4.85616 1.369930 1.342780 1.5612 71.78 -0.2295 0.0802 0.3097 993.2737 0.154613 -347.737471 -347.730379 -347.729435 -347.769243 27.397 -1721.105330 -1732.653378 -1742.729917 -1600.914766 20299 gdb_20300 C1CN1C1C2CCC12 4.62684 1.470420 1.432580 1.0498 76.26 -0.2332 0.0893 0.3225 969.3212 0.166859 -327.858997 -327.851848 -327.850904 -327.890523 27.947 -1785.093050 -1797.493883 -1808.163418 -1658.010555 20300 gdb_20301 C1CN1C1C2COC12 4.57413 1.712280 1.556340 1.2039 67.88 -0.2124 0.0717 0.2840 864.5796 0.142736 -363.767900 -363.760935 -363.759991 -363.799961 26.453 -1591.595630 -1602.334191 -1611.817735 -1477.963790 20301 gdb_20302 C1NC1C1C2CCN12 4.14723 1.718670 1.584270 2.5294 70.95 -0.2182 0.0690 0.2873 880.6339 0.156040 -343.895816 -343.888773 -343.887829 -343.927434 27.134 -1659.593133 -1671.171301 -1681.247841 -1538.945742 20302 gdb_20303 C1OC1C1C2CCC12 4.82343 1.352760 1.325330 1.9614 71.80 -0.2503 0.0877 0.3380 998.6737 0.154767 -347.744550 -347.737444 -347.736500 -347.776347 27.277 -1725.547466 -1737.086729 -1747.163269 -1605.372590 20303 gdb_20304 C1OC1C1C2CCN12 4.14150 1.795120 1.650420 1.1861 67.15 -0.2264 0.0853 0.3117 842.3920 0.143271 -363.778876 -363.771986 -363.771041 -363.810132 26.327 -1598.483169 -1609.268793 -1618.751709 -1484.346184 20304 gdb_20305 C1OC1C1C2COC12 5.12228 1.366600 1.345960 2.9081 64.48 -0.2405 0.0732 0.3138 953.0565 0.130646 -383.659199 -383.652352 -383.651407 -383.690804 25.677 -1535.655713 -1545.579767 -1554.469687 -1428.475293 20305 gdb_20306 C#Cc1cncnn1 6.18977 1.630330 1.290440 2.6219 68.28 -0.2448 -0.0834 0.1614 852.5439 0.072888 -356.412569 -356.406345 -356.405401 -356.442996 22.771 -1208.774979 -1214.646581 -1220.572148 -1133.870485 20306 gdb_20307 C#Cc1cnncn1 6.37139 1.599890 1.278780 3.0543 68.23 -0.2464 -0.0918 0.1546 856.9385 0.072978 -356.413133 -356.406914 -356.405970 -356.443578 22.691 -1209.128894 -1215.003634 -1220.929201 -1134.235695 20307 gdb_20308 C#Cc1cnnnn1 6.46363 1.615260 1.292310 5.0748 64.57 -0.2632 -0.1085 0.1547 836.2555 0.059205 -372.405388 -372.399023 -372.398079 -372.436105 22.652 -1055.664666 -1060.558608 -1065.891180 -987.319523 20308 gdb_20309 C#Cc1nccnn1 6.18431 1.663120 1.310650 2.2628 68.44 -0.2439 -0.0796 0.1643 845.1078 0.072759 -356.410498 -356.404288 -356.403344 -356.440909 22.763 -1207.475408 -1213.355795 -1219.281362 -1132.560874 20309 gdb_20310 C#Cc1ncnnn1 6.51098 1.656560 1.320570 3.0856 63.87 -0.2618 -0.1052 0.1566 823.9384 0.060159 -372.434386 -372.428141 -372.427197 -372.464952 22.178 -1073.861172 -1078.830416 -1084.162987 -1005.421275 20310 gdb_20311 C#CCc1ccn[nH]1 5.98925 1.388830 1.135220 2.5495 68.13 -0.2351 0.0260 0.2612 985.6551 0.108460 -341.572035 -341.564836 -341.563892 -341.604843 26.227 -1457.102881 -1465.028947 -1472.733503 -1363.944150 20311 gdb_20312 C#CCc1ccno1 6.62243 1.299290 1.093440 2.7015 64.47 -0.2580 -0.0134 0.2446 1001.9968 0.095094 -361.423173 -361.416144 -361.415200 -361.455201 25.373 -1375.961575 -1383.105765 -1390.217324 -1289.050951 20312 gdb_20313 C#CCc1cnn[nH]1 6.22982 1.379280 1.137110 4.6764 64.19 -0.2535 0.0029 0.2564 966.6649 0.096323 -357.607370 -357.600307 -357.599363 -357.640428 25.191 -1330.671740 -1337.793967 -1344.905527 -1244.047260 20313 gdb_20314 C#CCc1cnno1 6.63815 1.314490 1.104620 3.7361 60.99 -0.2747 -0.0413 0.2334 976.9591 0.082517 -377.464262 -377.457256 -377.456311 -377.496170 24.957 -1253.141121 -1259.410563 -1265.928499 -1172.532569 20314 gdb_20315 C#CCc1c[nH]nc1 5.88046 1.269440 1.115140 2.4792 67.91 -0.2399 0.0201 0.2600 1021.8909 0.108411 -341.568303 -341.561060 -341.560116 -341.601067 26.415 -1454.761017 -1462.659473 -1470.364029 -1361.574676 20315 gdb_20316 C#CCc1c[nH]nn1 6.48046 1.318370 1.102860 3.7241 63.87 -0.2549 -0.0032 0.2518 991.9180 0.096168 -357.608443 -357.601395 -357.600451 -357.640612 25.440 -1331.345057 -1338.476697 -1345.588256 -1244.162722 20316 gdb_20317 C#CCc1cnoc1 5.86887 1.268510 1.121140 2.9233 64.05 -0.2614 -0.0148 0.2466 1004.9908 0.095270 -361.418006 -361.410974 -361.410029 -361.450327 25.310 -1372.719236 -1379.861543 -1386.972475 -1285.992472 20317 gdb_20318 C#CCc1conn1 6.43796 1.321000 1.103470 3.3093 60.33 -0.2727 -0.0422 0.2305 977.6816 0.082643 -377.462779 -377.455820 -377.454876 -377.494697 24.838 -1252.210525 -1258.509460 -1265.028024 -1171.608249 20318 gdb_20319 C#CCc1[nH]ncn1 6.23685 1.410500 1.158470 2.8056 63.47 -0.2603 0.0109 0.2712 955.0950 0.097105 -357.636682 -357.629730 -357.628786 -357.668656 24.953 -1349.065284 -1356.257165 -1363.368724 -1261.760584 20319 gdb_20320 C#CCc1ncno1 6.01970 1.363800 1.216650 1.5738 60.35 -0.2808 -0.0310 0.2497 940.8601 0.083719 -377.485798 -377.478915 -377.477971 -377.518127 24.148 -1266.655154 -1273.001780 -1279.520344 -1186.310785 20320 gdb_20321 C#CCc1cc[nH]n1 6.07107 1.300560 1.119840 2.2990 68.03 -0.2451 0.0200 0.2651 1011.9326 0.108264 -341.571974 -341.564767 -341.563822 -341.604303 26.522 -1457.064603 -1464.985649 -1472.689577 -1363.605295 20321 gdb_20322 C#CCc1nc[nH]n1 5.84204 1.314910 1.215360 2.9342 63.93 -0.2586 0.0044 0.2630 967.5771 0.096905 -357.633539 -357.626532 -357.625588 -357.665662 25.199 -1347.093023 -1354.250391 -1361.361950 -1259.881822 20322 gdb_20323 C#CCc1cn[nH]n1 6.38838 1.328970 1.110520 0.4378 63.53 -0.2615 -0.0082 0.2533 987.6661 0.096816 -357.613139 -357.606068 -357.605124 -357.646475 25.175 -1334.291839 -1341.409047 -1348.520606 -1247.841807 20323 gdb_20324 C#CCc1ccon1 6.04094 1.297050 1.134090 2.5771 64.22 -0.2669 -0.0137 0.2532 993.0118 0.095161 -361.421908 -361.414905 -361.413961 -361.453980 25.404 -1375.167776 -1382.328281 -1389.439840 -1288.284762 20324 gdb_20325 C#CCc1ncon1 5.97147 1.322680 1.206650 1.0164 60.10 -0.2732 -0.0308 0.2424 951.8307 0.083762 -377.485036 -377.478210 -377.477266 -377.516876 24.188 -1266.176993 -1272.559387 -1279.077950 -1185.525771 20325 gdb_20326 C#CCc1cnon1 6.10277 1.316290 1.136380 3.3504 60.33 -0.2840 -0.0486 0.2354 971.0946 0.083062 -377.445270 -377.438374 -377.437430 -377.477459 24.454 -1241.223470 -1247.561938 -1254.080502 -1160.791249 20326 gdb_20327 C#CCc1nnon1 5.97085 1.329060 1.214100 2.4383 57.12 -0.2857 -0.0760 0.2096 933.8820 0.070660 -393.487631 -393.480808 -393.479863 -393.519619 23.834 -1119.201207 -1124.696303 -1130.621243 -1045.020231 20327 gdb_20328 C#CCn1cccn1 6.27661 1.371150 1.159670 2.0681 68.78 -0.2416 0.0190 0.2606 979.7917 0.108232 -341.563058 -341.555971 -341.555026 -341.595203 25.789 -1451.469733 -1459.466080 -1467.170008 -1357.894963 20328 gdb_20329 C#CCn1ccnn1 6.35594 1.356080 1.181770 4.3251 64.82 -0.2610 -0.0044 0.2566 958.1682 0.096138 -357.599191 -357.592238 -357.591294 -357.631332 24.834 -1325.539344 -1332.730597 -1339.842157 -1238.339438 20329 gdb_20330 C#CCn1cncn1 6.53563 1.398060 1.159960 3.1557 63.95 -0.2657 0.0056 0.2713 953.7118 0.096902 -357.624612 -357.617637 -357.616693 -357.657387 24.504 -1341.491250 -1348.668698 -1355.780258 -1254.689185 20330 gdb_20331 C#CCn1cnnc1 5.72733 1.299690 1.251230 5.7189 63.67 -0.2529 0.0038 0.2568 955.7094 0.096243 -357.611583 -357.604529 -357.603585 -357.644633 24.877 -1333.315435 -1340.443310 -1347.554870 -1246.685935 20331 gdb_20332 C#CCn1cnnn1 6.65469 1.383960 1.168990 5.7535 60.31 -0.2846 -0.0196 0.2650 936.5708 0.084128 -373.639571 -373.632696 -373.631751 -373.672011 23.859 -1202.273986 -1208.625005 -1215.142941 -1121.639080 20332 gdb_20333 C#CCn1nccn1 5.66266 1.366610 1.308170 0.1699 64.91 -0.2654 -0.0087 0.2567 932.4480 0.096729 -357.605209 -357.598284 -357.597340 -357.637458 24.573 -1329.315693 -1336.524517 -1343.636076 -1242.183558 20333 gdb_20334 C#CCn1ncnn1 6.03442 1.370030 1.282500 2.6169 60.84 -0.2904 -0.0308 0.2596 917.6343 0.084639 -373.643687 -373.636910 -373.635965 -373.675689 23.607 -1204.856813 -1211.269328 -1217.787264 -1123.947058 20334 gdb_20335 C#CCn1nnnn1 6.06217 1.357320 1.312250 4.6448 57.04 -0.3026 -0.0525 0.2500 897.7255 0.071758 -389.663797 -389.657054 -389.656109 -389.696109 22.987 -1068.871848 -1074.416517 -1080.341457 -994.533994 20335 gdb_20336 C1C2C1C1=CC=NN21 5.38993 2.166960 1.809770 2.8783 67.03 -0.2339 0.0009 0.2348 720.9435 0.110400 -341.531815 -341.526347 -341.525403 -341.561209 21.977 -1431.864469 -1440.876753 -1448.581309 -1336.563422 20336 gdb_20337 C1C2C1C1=CN=NN21 5.75653 2.108830 1.775220 5.1866 63.19 -0.2508 -0.0139 0.2369 712.1580 0.098123 -357.564652 -357.559234 -357.558290 -357.594114 21.221 -1303.865811 -1312.020290 -1319.131850 -1214.984808 20337 gdb_20338 C1C2C1C1=NC=NN21 5.48458 2.233050 1.875630 3.4658 61.89 -0.2553 -0.0165 0.2389 690.1667 0.098872 -357.589934 -357.584628 -357.583684 -357.619233 20.816 -1319.730493 -1327.955254 -1335.066813 -1230.747207 20338 gdb_20339 c1c2c([nH]n1)C=CC2 5.22559 2.097980 1.510860 2.4306 69.79 -0.2077 -0.0158 0.1920 780.8801 0.111409 -341.608880 -341.603205 -341.602261 -341.638391 22.782 -1480.223450 -1489.105840 -1496.810395 -1384.995822 20339 gdb_20340 c1c2c(on1)C=CC2 5.24912 2.126150 1.527440 3.8250 66.01 -0.2255 -0.0376 0.1879 762.6860 0.098136 -361.459305 -361.453808 -361.452864 -361.488745 21.761 -1398.634730 -1406.740264 -1413.851823 -1310.100113 20340 gdb_20341 c1c2c([nH]n1)CC=C2 5.23129 2.094050 1.509390 2.5955 68.89 -0.2050 -0.0021 0.2030 781.5451 0.111440 -341.607217 -341.601534 -341.600589 -341.636751 22.776 -1479.179903 -1488.057272 -1495.761200 -1383.966707 20341 gdb_20342 c1c2c(on1)CC=C2 5.26244 2.119970 1.525450 3.2067 64.87 -0.2225 -0.0215 0.2010 763.3916 0.098036 -361.456598 -361.451069 -361.450125 -361.486070 21.870 -1396.936063 -1405.021516 -1412.133076 -1308.421526 20342 gdb_20343 c1cnn2c1C=CC2 5.19707 2.240550 1.581100 2.6004 70.33 -0.2161 -0.0260 0.1901 757.1159 0.111329 -341.613845 -341.608277 -341.607332 -341.643352 22.115 -1483.339032 -1492.288566 -1499.992494 -1388.108894 20343 gdb_20344 c1c2n(nn1)CC=C2 5.37952 2.229590 1.592020 5.0113 65.87 -0.2339 -0.0407 0.1932 737.6307 0.099273 -357.647659 -357.642231 -357.641287 -357.677080 21.158 -1355.953450 -1364.101655 -1371.213214 -1267.046720 20344 gdb_20345 c1c2c(n[nH]1)CC=C2 5.15508 2.135510 1.524170 1.6642 69.92 -0.2067 -0.0007 0.2060 776.4580 0.111229 -341.611251 -341.605560 -341.604616 -341.640732 22.989 -1481.711274 -1490.583624 -1498.288179 -1386.464820 20345 gdb_20346 c1c2c(no1)CC=C2 5.19136 2.132360 1.525730 3.1974 65.89 -0.2292 -0.0242 0.2049 762.2258 0.098213 -361.461549 -361.456082 -361.455138 -361.490936 21.825 -1400.042860 -1408.167219 -1415.278779 -1311.474985 20346 gdb_20347 c1nc2n(n1)CC=C2 5.29981 2.303180 1.621810 3.6692 64.88 -0.2367 -0.0402 0.1965 728.4790 0.099958 -357.674383 -357.668999 -357.668055 -357.703792 20.863 -1372.723001 -1380.898815 -1388.010375 -1283.808740 20347 gdb_20348 c1c2c(n[nH]1)C=CC2 5.14873 2.135950 1.523810 2.2808 69.74 -0.2130 -0.0041 0.2089 776.7685 0.111333 -341.611464 -341.605791 -341.604847 -341.640937 22.899 -1481.844933 -1490.728578 -1498.433134 -1386.593460 20348 gdb_20349 c1c2c(no1)C=CC2 5.18276 2.133770 1.525680 3.8107 65.55 -0.2463 -0.0308 0.2155 762.3892 0.098357 -361.461789 -361.456347 -361.455403 -361.491162 21.701 -1400.193462 -1408.333509 -1415.445068 -1311.616802 20349 gdb_20350 c1cnn2c1CC=C2 5.19542 2.236260 1.578550 2.6845 69.88 -0.2185 -0.0145 0.2040 758.6824 0.111033 -341.612400 -341.606829 -341.605885 -341.641875 22.286 -1482.432282 -1491.379933 -1499.084488 -1387.182063 20350 gdb_20351 c1nc2n(n1)C=CC2 5.30559 2.297760 1.619390 3.2853 64.51 -0.2371 -0.0284 0.2087 729.7763 0.099499 -357.672327 -357.666914 -357.665970 -357.701719 21.142 -1371.432842 -1379.590459 -1386.702019 -1282.507914 20351 gdb_20352 c1c2n(nn1)C=CC2 5.37795 2.226140 1.589850 5.0975 65.38 -0.2447 -0.0335 0.2113 739.0266 0.098969 -357.645796 -357.640366 -357.639422 -357.675196 21.301 -1354.784401 -1362.931350 -1370.042910 -1265.864493 20352 gdb_20353 c1cn[nH]c1C2CC2 5.98516 1.414550 1.258340 2.8828 71.43 -0.2222 0.0232 0.2455 968.5683 0.133521 -342.793265 -342.786434 -342.785490 -342.824882 25.869 -1595.584077 -1605.518172 -1614.408720 -1488.307021 20353 gdb_20354 c1cnoc1C2CC2 6.04428 1.470350 1.304100 3.0805 68.76 -0.2387 -0.0071 0.2316 931.7265 0.120437 -362.648945 -362.642349 -362.641404 -362.680236 24.739 -1517.292917 -1526.485924 -1534.782848 -1416.548857 20354 gdb_20355 c1c([nH]nn1)C2CC2 6.24069 1.379300 1.240280 5.0873 67.38 -0.2380 0.0062 0.2442 961.2041 0.121358 -358.829778 -358.823047 -358.822103 -358.862333 24.795 -1469.892142 -1478.999807 -1487.297359 -1369.581063 20355 gdb_20356 c1c(onn1)C2CC2 6.30777 1.449650 1.299150 4.2985 65.42 -0.2550 -0.0339 0.2211 916.8470 0.107827 -378.691204 -378.684605 -378.683661 -378.722469 24.367 -1395.206648 -1403.508592 -1411.213148 -1300.823647 20356 gdb_20357 c1c(cn[nH]1)C2CC2 6.02834 1.363620 1.219550 2.2604 70.77 -0.2200 0.0265 0.2465 989.0660 0.133551 -342.791148 -342.784337 -342.783392 -342.822708 25.869 -1594.255640 -1604.202286 -1613.092206 -1486.942816 20357 gdb_20358 c1c(nn[nH]1)C2CC2 6.21613 1.387040 1.245940 4.0975 67.09 -0.2362 0.0009 0.2371 960.3198 0.121258 -358.829751 -358.823068 -358.822123 -358.861530 24.890 -1469.875199 -1479.012985 -1487.309909 -1369.077173 20358 gdb_20359 c1c(con1)C2CC2 5.96918 1.378710 1.201200 3.3238 66.15 -0.2497 -0.0085 0.2412 977.5886 0.120417 -362.640928 -362.634270 -362.633326 -362.672722 24.710 -1512.262177 -1521.416278 -1529.713830 -1411.833754 20359 gdb_20360 c1c(nno1)C2CC2 6.07600 1.410660 1.237170 3.8487 63.07 -0.2591 -0.0363 0.2228 945.2922 0.107721 -378.684759 -378.678112 -378.677168 -378.716803 24.304 -1391.162353 -1399.434176 -1407.138732 -1297.268181 20360 gdb_20361 c1nc([nH]n1)C2CC2 6.25108 1.443880 1.292050 3.1104 67.11 -0.2427 0.0150 0.2577 934.9114 0.122313 -358.860928 -358.854335 -358.853391 -358.892344 24.456 -1489.439047 -1498.633309 -1506.930861 -1388.413236 20361 gdb_20362 c1nc(on1)C2CC2 6.22067 1.505790 1.339900 2.2717 63.92 -0.2686 -0.0217 0.2469 898.9683 0.109039 -378.714664 -378.708237 -378.707293 -378.745850 23.545 -1409.928009 -1418.337885 -1426.042440 -1315.495435 20362 gdb_20363 c1c[nH]nc1C2CC2 6.00792 1.400910 1.248300 1.8377 71.02 -0.2258 0.0282 0.2540 974.6700 0.133417 -342.794494 -342.787710 -342.786766 -342.825833 25.976 -1596.355286 -1606.318874 -1615.209421 -1488.903782 20363 gdb_20364 c1[nH]nc(n1)C2CC2 6.15801 1.459610 1.300860 2.2510 66.77 -0.2395 0.0098 0.2492 932.5742 0.122061 -358.858735 -358.852111 -358.851167 -358.890354 24.595 -1488.062920 -1497.237729 -1505.535281 -1387.164493 20364 gdb_20365 c1c(n[nH]n1)C2CC2 6.17701 1.403820 1.257700 0.6871 66.79 -0.2428 0.0010 0.2438 952.8615 0.122036 -358.836233 -358.829616 -358.828672 -358.867637 24.633 -1473.942712 -1483.121914 -1491.419466 -1372.909371 20365 gdb_20366 C1CC1c2n[nH]nn2 6.31099 1.471330 1.316800 1.7930 63.34 -0.2627 -0.0230 0.2397 908.0222 0.109943 -374.878651 -374.872216 -374.871272 -374.909862 23.567 -1351.956218 -1360.360446 -1368.065001 -1257.179141 20366 gdb_20367 c1conc1C2CC2 6.09551 1.399010 1.250370 2.9905 67.12 -0.2564 -0.0052 0.2512 958.1348 0.120382 -362.645686 -362.639118 -362.638174 -362.676846 24.826 -1515.247865 -1524.458442 -1532.755993 -1414.421601 20367 gdb_20368 c1nc(no1)C2CC2 6.27493 1.450310 1.298270 0.9117 62.90 -0.2686 -0.0245 0.2440 920.0091 0.108924 -378.711028 -378.704540 -378.703595 -378.742909 23.577 -1407.646387 -1416.017984 -1423.721912 -1313.649931 20368 gdb_20369 c1c(non1)C2CC2 6.16221 1.404340 1.257320 4.1018 63.34 -0.2764 -0.0401 0.2362 938.8766 0.108292 -378.669807 -378.663344 -378.662400 -378.701012 23.892 -1381.779838 -1390.167123 -1397.871679 -1287.359186 20369 gdb_20370 C1CC1c2nnon2 6.39112 1.439710 1.294580 3.2013 59.92 -0.2877 -0.0685 0.2191 907.1051 0.095889 -394.715088 -394.708645 -394.707701 -394.746745 23.195 -1261.589902 -1269.100557 -1276.212116 -1173.830258 20370 gdb_20371 c1cnn(c1)C2CC2 6.03749 1.477150 1.311550 2.3282 71.41 -0.2309 0.0227 0.2536 941.8638 0.133049 -342.785378 -342.778688 -342.777744 -342.817058 25.397 -1590.634914 -1600.657487 -1609.548035 -1483.397391 20371 gdb_20372 c1cn(nn1)C2CC2 6.27713 1.471140 1.317600 4.6961 67.31 -0.2534 0.0009 0.2543 921.6501 0.121022 -358.822433 -358.815903 -358.814959 -358.853780 24.416 -1465.283088 -1474.516883 -1482.814435 -1364.213979 20372 gdb_20373 c1ncn(n1)C2CC2 6.22578 1.482090 1.324050 3.4169 66.45 -0.2527 0.0074 0.2601 918.3321 0.121720 -358.846983 -358.840397 -358.839453 -358.880003 24.086 -1480.688434 -1489.887089 -1498.184640 -1380.669147 20373 gdb_20374 c1nncn1C2CC2 6.24430 1.448570 1.298030 6.1553 65.91 -0.2480 0.0159 0.2640 928.3132 0.121212 -358.835303 -358.828691 -358.827747 -358.867214 24.414 -1473.359129 -1482.541468 -1490.839020 -1372.643935 20374 gdb_20375 c1nnnn1C2CC2 6.40044 1.475470 1.326360 6.0818 62.80 -0.2803 -0.0144 0.2659 901.3742 0.108988 -374.863311 -374.856850 -374.855906 -374.895059 23.439 -1342.330230 -1350.718143 -1358.422698 -1247.890125 20375 gdb_20376 c1cnn(n1)C2CC2 6.15693 1.546990 1.371470 0.6284 68.03 -0.2449 -0.0011 0.2438 898.2333 0.121665 -358.831783 -358.825301 -358.824357 -358.863247 24.071 -1471.150297 -1480.414213 -1488.711764 -1370.154606 20376 gdb_20377 c1nnn(n1)C2CC2 6.33997 1.550320 1.382800 2.8949 63.68 -0.2745 -0.0241 0.2504 877.1863 0.109525 -374.870548 -374.864151 -374.863207 -374.902376 23.127 -1346.871512 -1355.299586 -1363.004141 -1252.481609 20377 gdb_20378 C1CC1n2nnnn2 6.52637 1.542630 1.385230 5.1546 59.94 -0.3039 -0.0448 0.2591 860.6360 0.096762 -390.892123 -390.885831 -390.884887 -390.923536 22.462 -1211.805848 -1219.410629 -1226.522189 -1123.532902 20378 gdb_20379 c1c2c([nH]n1)CCC2 4.71015 1.977880 1.437690 2.6470 70.05 -0.2202 0.0276 0.2478 845.3569 0.135469 -342.814666 -342.808471 -342.807527 -342.844921 24.250 -1609.013397 -1619.346588 -1628.237135 -1500.881674 20379 gdb_20380 c1c2c(on1)CCC2 4.72852 2.001280 1.449760 3.5441 66.41 -0.2388 -0.0055 0.2333 827.7506 0.122199 -362.665741 -362.659688 -362.658744 -362.696014 23.287 -1527.832558 -1537.366302 -1545.663854 -1426.449694 20380 gdb_20381 C1Cc2c(nn[nH]2)C1 4.75132 2.033250 1.469290 4.6739 66.33 -0.2358 0.0024 0.2382 817.3940 0.123179 -358.850146 -358.844081 -358.843137 -358.880370 23.369 -1482.673245 -1492.198832 -1500.496383 -1380.899443 20381 gdb_20382 C1Cc2c(onn2)C1 4.68697 2.054800 1.472910 4.2979 63.62 -0.2477 -0.0362 0.2115 803.2608 0.108910 -378.708335 -378.701988 -378.701044 -378.738885 23.601 -1405.956505 -1414.416581 -1422.121137 -1311.124835 20382 gdb_20383 c1c2c([nH]n1)CCN2 4.88088 2.030310 1.471450 2.9775 66.86 -0.1855 0.0269 0.2124 812.6564 0.124074 -358.848036 -358.841952 -358.841008 -358.878099 23.806 -1481.349201 -1490.862865 -1499.160417 -1379.474370 20383 gdb_20384 c1c2c(on1)CCN2 4.89358 2.054280 1.483250 3.8789 63.31 -0.2031 -0.0067 0.1964 795.4118 0.110815 -378.697632 -378.691723 -378.690779 -378.727672 22.767 -1399.240276 -1407.975201 -1415.679757 -1304.088576 20384 gdb_20385 C1CNc2c1[nH]nn2 4.93597 2.094120 1.509040 4.9354 63.23 -0.1991 0.0021 0.2012 783.5134 0.111865 -374.885544 -374.879624 -374.878679 -374.915515 22.848 -1356.281637 -1365.009033 -1372.712961 -1260.726449 20385 gdb_20386 C1CNc2c1onn2 4.89564 2.117400 1.515300 4.7871 60.25 -0.2135 -0.0370 0.1765 768.5863 0.097957 -394.740159 -394.734180 -394.733235 -394.770258 22.624 -1277.322180 -1285.123999 -1292.234931 -1188.584877 20386 gdb_20387 c1c2c([nH]n1)NCC2 4.88224 2.032580 1.470510 3.2791 66.77 -0.1895 0.0413 0.2309 813.2191 0.124014 -358.851348 -358.845203 -358.844259 -358.881495 23.930 -1483.427511 -1492.902897 -1501.200448 -1381.605391 20387 gdb_20388 C1CNc2c1nn[nH]2 4.91822 2.090460 1.502770 5.2269 63.41 -0.2036 0.0139 0.2176 785.5654 0.111586 -374.885692 -374.879689 -374.878745 -374.915759 23.140 -1356.374509 -1365.049821 -1372.754376 -1260.879562 20388 gdb_20389 c1c2c(on1)NCC2 4.90468 2.064350 1.488240 4.1989 63.64 -0.2036 0.0109 0.2145 793.9513 0.110820 -378.706255 -378.700313 -378.699368 -378.736277 22.941 -1404.651286 -1413.365504 -1421.069432 -1309.488291 20389 gdb_20390 C1CC2=C(N1)ON=N2 3.53544 1.917550 1.268880 4.8016 67.01 -0.2230 -0.0574 0.1655 883.0710 0.097093 -394.797191 -394.790161 -394.789217 -394.828855 24.923 -1313.110273 -1320.252581 -1327.364140 -1225.355022 20390 gdb_20391 c1c2c([nH]n1)OCC2 4.94626 2.073880 1.490080 2.5939 62.42 -0.2026 0.0394 0.2420 791.2009 0.111218 -378.727796 -378.721655 -378.720711 -378.758415 23.018 -1418.168457 -1426.757801 -1434.462356 -1323.380085 20391 gdb_20392 C1COc2c1nn[nH]2 4.97202 2.130810 1.519980 4.1430 59.09 -0.2178 0.0093 0.2271 764.7559 0.098699 -394.760115 -394.754041 -394.753097 -394.791335 22.235 -1289.844750 -1297.586956 -1304.698515 -1201.810884 20392 gdb_20393 c1c2c([nH]n1)CCO2 4.94301 2.068020 1.489520 3.5100 62.88 -0.2005 0.0200 0.2205 790.9670 0.111207 -378.722958 -378.716905 -378.715961 -378.753218 22.978 -1415.132569 -1423.777133 -1431.481688 -1320.118921 20393 gdb_20394 c1c2c(on1)CCO2 4.94789 2.090810 1.499420 3.3643 59.45 -0.2181 -0.0138 0.2043 774.5867 0.097870 -398.571223 -398.565302 -398.564358 -398.601674 21.969 -1332.188429 -1340.027272 -1347.138831 -1244.032200 20394 gdb_20395 C1COc2c1[nH]nn2 5.00088 2.135850 1.528140 5.8562 59.20 -0.2167 -0.0063 0.2104 762.2604 0.099044 -394.759431 -394.753524 -394.752580 -394.789735 21.935 -1289.415533 -1297.262533 -1304.374093 -1200.806870 20395 gdb_20396 C1COc2c1onn2 4.95031 2.159030 1.533700 4.9059 56.41 -0.2296 -0.0455 0.1841 747.7041 0.085006 -414.612893 -414.606887 -414.605943 -414.643519 21.817 -1209.732558 -1216.628882 -1223.147445 -1128.063517 20396 gdb_20397 c1c2c(on1)OCC2 4.96354 2.107260 1.507150 4.5481 59.10 -0.2207 0.0051 0.2258 772.8169 0.098081 -398.580733 -398.574737 -398.573792 -398.611803 21.901 -1338.156040 -1345.947819 -1353.058751 -1250.388239 20397 gdb_20398 C1CC2=C(O1)ON=N2 3.63141 1.926920 1.282810 4.8425 62.52 -0.2401 -0.0715 0.1686 861.4272 0.084602 -414.673324 -414.666497 -414.665552 -414.705013 23.594 -1247.653554 -1254.034693 -1260.552629 -1166.651555 20398 gdb_20399 c1c2c(n[nH]1)CCC2 4.66275 2.011670 1.454150 1.9435 70.23 -0.2274 0.0229 0.2502 839.3617 0.135215 -342.816915 -342.810749 -342.809805 -342.847045 24.459 -1610.424665 -1620.776053 -1629.666601 -1502.214503 20399 gdb_20400 c1c2c(n[nH]1)NCC2 4.84236 2.071570 1.490560 2.1065 67.01 -0.1899 0.0309 0.2209 806.1635 0.123709 -358.857767 -358.851584 -358.850640 -358.887829 24.266 -1487.455491 -1496.907032 -1505.204583 -1385.580033 20400 gdb_20401 c1c2c(n[nH]1)OCC2 4.90934 2.112000 1.508130 3.4194 62.73 -0.2097 0.0231 0.2328 785.0717 0.111075 -378.733320 -378.727199 -378.726255 -378.763674 23.181 -1421.634817 -1430.236711 -1437.941266 -1326.680155 20401 gdb_20402 c1c2c(no1)CCC2 4.69753 2.007130 1.456900 3.4809 66.13 -0.2506 -0.0088 0.2417 824.3653 0.122099 -362.667766 -362.661806 -362.660862 -362.697805 23.389 -1529.103264 -1538.695366 -1546.992918 -1427.573562 20402 gdb_20403 c1c2c(no1)NCC2 4.88890 2.064440 1.490510 4.0836 63.09 -0.2207 0.0040 0.2248 792.2293 0.110881 -378.710798 -378.704930 -378.703986 -378.740677 22.982 -1407.502059 -1416.262713 -1423.967268 -1312.249331 20403 gdb_20404 c1c2c(no1)OCC2 4.95022 2.105010 1.507210 4.8656 58.93 -0.2467 -0.0065 0.2402 771.6765 0.098213 -398.584025 -398.578191 -398.577247 -398.614380 21.826 -1340.221800 -1348.115235 -1355.226795 -1252.005329 20404 gdb_20405 c1c2c(n[nH]1)CCN2 4.83169 2.064670 1.485910 2.1446 67.17 -0.1868 0.0273 0.2141 807.6140 0.123648 -358.852620 -358.846470 -358.845526 -358.882657 24.261 -1484.225702 -1493.697951 -1501.995502 -1382.334556 20405 gdb_20406 c1c2c(n[nH]1)CCO2 4.89314 2.101360 1.501930 0.5636 63.03 -0.2037 0.0204 0.2242 786.6256 0.110904 -378.727743 -378.721643 -378.720699 -378.758030 23.297 -1418.135199 -1426.750271 -1434.454826 -1323.138495 20406 gdb_20407 C1Cc2c(n[nH]n2)C1 4.71946 2.070050 1.487830 0.9436 66.06 -0.2459 -0.0036 0.2423 810.6157 0.123592 -358.858131 -358.852109 -358.851165 -358.888236 23.323 -1487.683904 -1497.236474 -1505.534026 -1385.835429 20407 gdb_20408 C1CNc2c1n[nH]n2 4.89880 2.131880 1.525130 1.8443 63.06 -0.2049 0.0036 0.2085 777.7902 0.111965 -374.897228 -374.891167 -374.890223 -374.927264 23.221 -1363.613453 -1372.252369 -1379.956924 -1268.099053 20408 gdb_20409 C1COc2c1n[nH]n2 4.96133 2.172120 1.541260 1.9793 58.82 -0.2252 -0.0049 0.2202 757.5328 0.099264 -394.771117 -394.765067 -394.764123 -394.801775 22.141 -1296.748604 -1304.505870 -1311.617429 -1208.362078 20409 gdb_20410 c1c2c(no1)CCN2 4.87763 2.059860 1.488340 4.0129 63.26 -0.2087 -0.0029 0.2058 792.8519 0.110695 -378.703982 -378.698121 -378.697177 -378.733856 23.038 -1403.224958 -1411.990004 -1419.694559 -1307.969092 20410 gdb_20411 c1c2c(no1)CCO2 4.93484 2.096290 1.503430 3.0356 59.29 -0.2284 -0.0118 0.2167 772.3807 0.097929 -398.577453 -398.571642 -398.570697 -398.607604 22.036 -1336.097810 -1344.005679 -1351.116611 -1247.753328 20411 gdb_20412 C1Cc2c(non2)C1 4.69941 2.067780 1.487640 4.5380 62.35 -0.2877 -0.0418 0.2459 798.0189 0.109816 -378.693321 -378.687450 -378.686506 -378.723329 22.691 -1396.535085 -1405.293855 -1412.998411 -1301.363305 20412 gdb_20413 C1CNc2c1non2 4.88644 2.125990 1.520490 5.3767 59.56 -0.2365 -0.0297 0.2068 766.6952 0.098495 -394.735154 -394.729358 -394.728414 -394.765007 22.375 -1274.181497 -1282.098151 -1289.209710 -1185.289827 20413 gdb_20414 C1COc2c1non2 4.93919 2.166810 1.535960 5.1746 55.49 -0.2636 -0.0422 0.2214 746.8897 0.085735 -414.606324 -414.600522 -414.599577 -414.637040 21.211 -1205.610451 -1212.634787 -1219.152723 -1123.997886 20414 gdb_20415 c1cn[nH]c1N2CC2 6.09633 1.520020 1.291820 3.1688 67.85 -0.2110 0.0305 0.2415 918.6715 0.121714 -358.827390 -358.820713 -358.819769 -358.858796 24.955 -1468.393650 -1477.535201 -1485.832753 -1367.361564 20415 gdb_20416 c1cnoc1N2CC2 6.17915 1.563440 1.314420 3.7398 65.40 -0.2233 0.0023 0.2256 893.2213 0.108601 -378.682130 -378.675636 -378.674691 -378.713461 23.860 -1389.512631 -1397.880464 -1405.584392 -1295.171046 20416 gdb_20417 c1c([nH]nn1)N2CC2 6.27731 1.516820 1.296870 5.1698 64.18 -0.2281 0.0062 0.2343 899.4067 0.109610 -374.862572 -374.856069 -374.855125 -374.893822 23.914 -1341.866501 -1350.228058 -1357.932614 -1247.113897 20417 gdb_20418 c1c(onn1)N2CC2 6.40147 1.546580 1.310030 4.9276 62.25 -0.2393 -0.0261 0.2133 878.2923 0.095944 -394.723692 -394.717178 -394.716233 -394.754917 23.567 -1266.988989 -1274.455091 -1281.566023 -1178.958262 20418 gdb_20419 c1c(cn[nH]1)N2CC2 6.07338 1.491230 1.261760 2.5956 67.50 -0.2024 0.0249 0.2273 931.0679 0.121615 -358.822755 -358.816059 -358.815115 -358.854299 25.021 -1465.485146 -1474.614775 -1482.912326 -1364.539656 20419 gdb_20420 c1c(nn[nH]1)N2CC2 6.31799 1.522100 1.355560 2.7074 63.96 -0.2415 -0.0020 0.2395 885.2614 0.109538 -374.864062 -374.857544 -374.856599 -374.897001 23.825 -1342.801489 -1351.153634 -1358.857562 -1249.108748 20420 gdb_20421 c1c(con1)N2CC2 6.13213 1.482230 1.259740 3.6860 63.74 -0.2240 -0.0090 0.2150 918.8034 0.108512 -378.672537 -378.666070 -378.665125 -378.703796 23.868 -1383.492938 -1391.877713 -1399.581641 -1289.106171 20421 gdb_20422 c1c(nno1)N2CC2 6.31947 1.512270 1.348100 2.6627 60.59 -0.2618 -0.0408 0.2210 875.0871 0.095940 -394.718291 -394.711889 -394.710944 -394.749724 23.305 -1263.599813 -1271.136196 -1278.247128 -1175.699607 20422 gdb_20423 c1nc([nH]n1)N2CC2 6.36229 1.550550 1.365820 2.5227 63.25 -0.2428 0.0143 0.2571 877.3033 0.110508 -374.895204 -374.888743 -374.887799 -374.927173 23.462 -1362.343374 -1370.731287 -1378.435843 -1268.041949 20423 gdb_20424 c1nc(on1)N2CC2 6.38600 1.607080 1.353670 3.0898 60.70 -0.2505 -0.0113 0.2392 860.3317 0.097380 -394.749490 -394.743188 -394.742244 -394.780593 22.570 -1283.177466 -1290.776600 -1297.888160 -1195.070183 20424 gdb_20425 c1c[nH]nc1N2CC2 6.03317 1.550390 1.311850 2.0918 67.83 -0.2084 0.0289 0.2373 910.5337 0.121616 -358.829403 -358.822737 -358.821793 -358.860703 25.071 -1469.656826 -1478.805280 -1487.102831 -1368.558223 20425 gdb_20426 c1[nH]nc(n1)N2CC2 6.19878 1.604270 1.346170 2.5674 63.63 -0.2193 0.0136 0.2329 876.7080 0.110342 -374.893162 -374.886708 -374.885764 -374.924360 23.666 -1361.062001 -1369.454306 -1377.158862 -1266.276766 20426 gdb_20427 c1c(n[nH]n1)N2CC2 6.26632 1.544060 1.314930 1.4844 63.72 -0.2237 0.0011 0.2248 891.6847 0.110218 -374.870201 -374.863710 -374.862766 -374.901520 23.748 -1346.653767 -1355.022854 -1362.727410 -1251.944461 20427 gdb_20428 C1CN1c2n[nH]nn2 6.40517 1.598790 1.348810 2.4760 60.10 -0.2392 -0.0232 0.2160 859.5621 0.098167 -390.910949 -390.904624 -390.903680 -390.942260 22.639 -1223.619332 -1231.203406 -1238.314965 -1135.282380 20428 gdb_20429 c1conc1N2CC2 6.14302 1.542740 1.308300 2.7224 64.14 -0.2371 -0.0029 0.2342 897.6327 0.108668 -378.680477 -378.674060 -378.673116 -378.711513 23.833 -1388.475359 -1396.891510 -1404.596065 -1293.948658 20429 gdb_20430 c1nc(no1)N2CC2 6.32925 1.589710 1.341430 1.7532 59.97 -0.2470 -0.0192 0.2279 865.2679 0.097326 -394.745974 -394.739716 -394.738772 -394.776950 22.581 -1280.971145 -1288.597889 -1295.709449 -1192.784167 20430 gdb_20431 c1c(non1)N2CC2 6.30179 1.532270 1.306950 4.0116 60.42 -0.2536 -0.0385 0.2151 882.7704 0.096563 -394.703761 -394.697453 -394.696509 -394.734806 22.921 -1254.482107 -1262.077476 -1269.189036 -1166.338428 20431 gdb_20432 C1CN1c2nnon2 6.41813 1.583320 1.339870 3.6969 56.99 -0.2649 -0.0654 0.1995 851.6872 0.084258 -410.748230 -410.741991 -410.741047 -410.779285 22.200 -1133.782634 -1140.532120 -1147.050684 -1052.022604 20432 gdb_20433 c1cnn2c1CCC2 4.71260 2.107710 1.507090 2.9722 70.43 -0.2287 0.0323 0.2611 818.9618 0.135427 -342.821092 -342.815027 -342.814083 -342.851268 23.614 -1613.045770 -1623.460537 -1632.351084 -1504.864473 20433 gdb_20434 c1cnn2c1NCC2 4.88283 2.166170 1.542070 3.5299 67.10 -0.1986 0.0399 0.2385 787.2373 0.123970 -358.858273 -358.852311 -358.851367 -358.888275 23.218 -1487.773011 -1497.363231 -1505.660782 -1385.859902 20434 gdb_20435 c1cnn2c1OCC2 4.93449 2.207280 1.560820 2.7211 62.94 -0.2143 0.0326 0.2469 766.2940 0.111180 -378.732373 -378.726454 -378.725510 -378.762577 22.269 -1421.040566 -1429.769216 -1437.473772 -1325.991778 20435 gdb_20436 c1nc2n(n1)CCC2 4.79151 2.163060 1.540880 3.7191 65.55 -0.2483 0.0194 0.2677 790.6695 0.124049 -358.883099 -358.877178 -358.876233 -358.913257 22.430 -1503.351549 -1512.967497 -1521.264421 -1401.536331 20436 gdb_20437 c1nc2n(n1)CCN2 4.97782 2.229810 1.582090 4.2351 62.15 -0.2176 0.0288 0.2464 757.7676 0.112632 -374.923087 -374.917282 -374.916338 -374.953025 22.017 -1379.840208 -1388.639766 -1396.344322 -1284.264312 20437 gdb_20438 c1nc2n(n1)CCO2 5.02972 2.274560 1.601770 4.1923 58.01 -0.2369 0.0197 0.2566 737.3829 0.099903 -394.795657 -394.789885 -394.788941 -394.825906 20.969 -1312.147674 -1320.079388 -1327.190948 -1223.504498 20438 gdb_20439 c1c2n(nn1)CCC2 4.85861 2.097220 1.516990 5.3485 66.06 -0.2462 0.0099 0.2561 799.1679 0.123406 -358.855465 -358.849531 -358.848587 -358.885577 22.680 -1486.010965 -1495.618756 -1503.916307 -1384.166882 20439 gdb_20440 c1c2n(nn1)CCN2 5.04359 2.151860 1.550320 5.8404 62.98 -0.2157 0.0149 0.2306 768.3502 0.111853 -374.891656 -374.885808 -374.884864 -374.921607 22.346 -1360.116972 -1368.889548 -1376.594104 -1264.549234 20440 gdb_20441 c1c2n(nn1)CCO2 5.09814 2.191830 1.568370 5.1890 58.97 -0.2330 0.0061 0.2391 747.8579 0.099034 -394.764092 -394.758291 -394.757346 -394.794258 21.380 -1292.340353 -1300.253869 -1307.364801 -1203.645093 20441 gdb_20442 C1NC1C1=CC=NN1 6.09242 1.460520 1.278790 3.8451 67.68 -0.2267 0.0235 0.2502 933.8267 0.122675 -358.836224 -358.829698 -358.828754 -358.867285 24.552 -1473.937065 -1483.173370 -1491.470921 -1372.688488 20442 gdb_20443 C1NC1C1=CC=NO1 6.26151 1.463860 1.295430 4.2419 65.18 -0.2455 -0.0136 0.2319 916.9722 0.109139 -378.684136 -378.677667 -378.676723 -378.715425 23.773 -1390.771415 -1399.154935 -1406.859490 -1296.403474 20443 gdb_20444 C1NC1C1=CN=NN1 6.35997 1.404090 1.243880 5.9345 63.94 -0.2442 -0.0007 0.2435 935.6040 0.110187 -374.868187 -374.861658 -374.860714 -374.899663 23.795 -1345.389964 -1353.735206 -1361.439761 -1250.779177 20444 gdb_20445 C1NC1C1=CN=NO1 6.53997 1.445450 1.292820 5.2154 61.74 -0.2606 -0.0394 0.2212 901.0019 0.096592 -394.725825 -394.719382 -394.718438 -394.757045 23.324 -1268.327466 -1275.838121 -1282.949681 -1180.293601 20445 gdb_20446 C1NC1C1=CNN=C1 6.18591 1.379000 1.223720 3.5719 67.35 -0.2253 0.0250 0.2502 964.7450 0.122371 -358.831101 -358.824437 -358.823493 -358.862575 24.854 -1470.722336 -1479.872045 -1488.169596 -1369.732920 20446 gdb_20447 C1NC1C1=CNN=N1 6.35357 1.413980 1.254770 3.0811 63.49 -0.2410 0.0019 0.2429 932.1910 0.110266 -374.870674 -374.864207 -374.863263 -374.901899 23.803 -1346.950579 -1355.334726 -1363.039282 -1252.182287 20447 gdb_20448 C1NC1C1=CON=C1 6.22369 1.380170 1.218610 4.0345 63.12 -0.2462 -0.0089 0.2374 951.1238 0.109271 -378.681534 -378.675074 -378.674130 -378.712836 23.709 -1389.138636 -1397.527804 -1405.232359 -1294.778853 20448 gdb_20449 C1NC1C1=CON=N1 6.31010 1.416770 1.251730 3.8445 59.87 -0.2578 -0.0371 0.2207 919.0853 0.096615 -394.725415 -394.718980 -394.718036 -394.756728 23.284 -1268.070187 -1275.585862 -1282.697422 -1180.094680 20449 gdb_20450 C1NC1C1=NC=NN1 6.26873 1.497930 1.315680 3.6430 62.99 -0.2493 0.0090 0.2583 900.0255 0.111244 -374.900401 -374.894059 -374.893115 -374.931326 23.328 -1365.604539 -1374.067125 -1381.771680 -1270.647994 20450 gdb_20451 C1NC1C1=NC=NO1 6.45657 1.499040 1.332520 3.1352 60.35 -0.2695 -0.0285 0.2410 883.9266 0.097744 -394.749374 -394.743079 -394.742135 -394.780528 22.578 -1283.104675 -1290.708202 -1297.819761 -1195.029395 20451 gdb_20452 C1NC1C1=NNC=C1 6.18332 1.411950 1.251780 1.0836 67.53 -0.2304 0.0257 0.2561 951.6942 0.122234 -358.834437 -358.827787 -358.826843 -358.865769 24.963 -1472.815706 -1481.974200 -1490.271752 -1371.737184 20452 gdb_20453 C1NC1C1=NNC=N1 6.35495 1.457740 1.291770 1.9053 63.26 -0.2434 0.0065 0.2499 916.9796 0.110880 -374.894878 -374.888420 -374.887476 -374.926288 23.579 -1362.138806 -1370.528602 -1378.233157 -1267.486604 20453 gdb_20454 C1NC1C1=NNN=C1 6.34790 1.419900 1.262580 1.7409 63.28 -0.2470 -0.0011 0.2459 928.5911 0.110874 -374.875938 -374.869474 -374.868530 -374.907220 23.611 -1350.253786 -1358.639816 -1366.344372 -1255.521262 20454 gdb_20455 C1NC1C1=NOC=C1 6.27816 1.410690 1.255000 2.2809 63.53 -0.2556 -0.0079 0.2477 934.7158 0.109153 -378.685005 -378.678558 -378.677614 -378.716182 23.840 -1391.316720 -1399.714045 -1407.418601 -1296.878498 20455 gdb_20456 C1NC1C1=NOC=N1 6.43645 1.458050 1.290830 2.0088 59.19 -0.2626 -0.0286 0.2341 902.3448 0.097590 -394.746137 -394.739769 -394.738825 -394.777960 22.649 -1281.073429 -1288.631147 -1295.742707 -1193.417952 20456 gdb_20457 C1NC1C1=NON=C1 6.33663 1.421050 1.264170 4.2751 59.73 -0.2735 -0.0420 0.2314 913.9467 0.097057 -394.709161 -394.702827 -394.701883 -394.740350 22.915 -1257.870656 -1265.449710 -1272.561269 -1169.817338 20457 gdb_20458 C1NC1C1=NON=N1 6.60610 1.439480 1.288040 3.7589 56.43 -0.2770 -0.0723 0.2047 890.3891 0.084555 -410.749908 -410.743584 -410.742640 -410.781610 22.263 -1134.835594 -1141.531742 -1148.050306 -1053.481562 20458 gdb_20459 C1c2c(nn[nH]2)CN1 4.96258 2.035600 1.480170 4.1792 62.39 -0.2335 -0.0025 0.2311 792.3075 0.111847 -374.881039 -374.874960 -374.874016 -374.911497 22.775 -1353.454709 -1362.082331 -1369.786886 -1258.205118 20459 gdb_20460 c1c2c(on1)CNC2 4.93208 2.005950 1.459630 2.8791 62.51 -0.2335 -0.0105 0.2230 802.7507 0.110694 -378.696815 -378.690636 -378.689692 -378.728017 22.759 -1398.727601 -1407.293099 -1414.997654 -1304.305067 20460 gdb_20461 C1c2c(onn2)CN1 4.87132 2.058140 1.482740 3.4326 59.95 -0.2442 -0.0424 0.2019 778.7973 0.097289 -394.738543 -394.732031 -394.731086 -394.769593 23.206 -1276.308125 -1283.775482 -1290.886414 -1188.167584 20461 gdb_20462 C1c2c(n[nH]n2)CN1 4.92431 2.071970 1.499550 0.9067 62.15 -0.2356 -0.0084 0.2272 785.5650 0.112324 -374.889521 -374.883524 -374.882580 -374.919738 22.689 -1358.777241 -1367.456318 -1375.160873 -1263.376420 20462 gdb_20463 c1c2c(no1)CNC2 4.90069 2.006680 1.468100 2.8012 62.13 -0.2436 -0.0132 0.2304 799.2820 0.110982 -378.699594 -378.693711 -378.692767 -378.729615 22.688 -1400.471449 -1409.222689 -1416.927245 -1305.307826 20463 gdb_20464 C1c2c(non2)CN1 4.90163 2.068620 1.500680 3.4815 58.51 -0.2581 -0.0467 0.2114 772.8265 0.098623 -394.724016 -394.718225 -394.717281 -394.753986 22.023 -1267.192302 -1275.112093 -1282.223653 -1178.374051 20464 gdb_20465 C1OC1C1=CC=NN1 6.22296 1.471260 1.287860 2.6737 63.96 -0.2372 0.0101 0.2473 910.9278 0.109775 -378.715925 -378.709477 -378.708532 -378.746960 23.828 -1410.719298 -1419.115996 -1426.819924 -1316.191970 20465 gdb_20466 C1OC1C1=CC=NO1 6.37473 1.477670 1.301800 3.3790 61.23 -0.2592 -0.0269 0.2323 894.3040 0.096363 -398.564607 -398.558252 -398.557308 -398.595809 22.958 -1328.036830 -1335.603333 -1342.714893 -1240.351860 20466 gdb_20467 C1OC1C1=CN=NN1 6.52904 1.408190 1.251170 4.7343 60.28 -0.2545 -0.0109 0.2436 913.6183 0.097324 -394.748050 -394.741628 -394.740684 -394.779419 23.015 -1282.273853 -1289.797686 -1296.909246 -1194.333487 20467 gdb_20468 C1OC1C1=CN=NO1 6.66548 1.459050 1.299280 3.9123 57.79 -0.2761 -0.0520 0.2241 878.3394 0.083756 -414.605351 -414.599006 -414.598062 -414.636542 22.531 -1204.999885 -1211.683483 -1218.202047 -1123.685386 20468 gdb_20469 C1OC1C1=CNN=C1 6.32754 1.387920 1.230610 3.3962 63.63 -0.2362 0.0166 0.2528 941.6202 0.109512 -378.713043 -378.706465 -378.705521 -378.744535 24.066 -1408.910817 -1417.225939 -1424.930494 -1314.670261 20469 gdb_20470 C1OC1C1=CNN=N1 6.49406 1.424150 1.261670 3.2596 59.72 -0.2520 -0.0068 0.2452 909.3100 0.097365 -394.751119 -394.744740 -394.743795 -394.782329 23.032 -1284.199679 -1291.750494 -1298.861426 -1196.159538 20470 gdb_20471 C1OC1C1=CON=C1 6.37307 1.388050 1.226360 2.8055 59.42 -0.2577 -0.0182 0.2395 928.0532 0.096413 -398.561931 -398.555570 -398.554626 -398.593160 22.935 -1326.357616 -1333.920354 -1341.031914 -1238.689588 20471 gdb_20472 C1OC1C1=CON=N1 6.45738 1.424550 1.258470 2.7188 56.18 -0.2705 -0.0462 0.2243 896.8345 0.083745 -414.604787 -414.598453 -414.597509 -414.636006 22.513 -1204.645970 -1211.336471 -1217.855034 -1123.349042 20472 gdb_20473 C1OC1C1=NC=NO1 6.58095 1.514890 1.340910 2.2238 56.48 -0.2865 -0.0419 0.2446 860.9316 0.084869 -414.628264 -414.622069 -414.621125 -414.659358 21.802 -1219.377999 -1226.155724 -1232.674287 -1138.002632 20473 gdb_20474 C1OC1C1=NNC=C1 6.27591 1.437670 1.263990 3.3051 63.73 -0.2430 0.0098 0.2528 926.7862 0.109482 -378.713800 -378.707235 -378.706291 -378.745463 24.061 -1409.385842 -1417.709121 -1425.413676 -1315.252589 20474 gdb_20475 C1OC1C1=NNN=C1 6.48834 1.430650 1.269550 1.6420 59.55 -0.2589 -0.0103 0.2487 905.6890 0.098024 -394.756512 -394.750152 -394.749208 -394.787741 22.811 -1287.583835 -1295.146573 -1302.258133 -1199.555617 20475 gdb_20476 C1OC1C1=NOC=C1 6.40433 1.423770 1.262060 2.3742 59.76 -0.2693 -0.0182 0.2511 911.2736 0.096265 -398.565047 -398.558688 -398.557744 -398.596207 23.072 -1328.312934 -1335.876927 -1342.988487 -1240.601608 20476 gdb_20477 C1OC1C1=NOC=N1 6.63400 1.458200 1.298830 2.3266 55.58 -0.2803 -0.0382 0.2420 881.2815 0.084764 -414.625876 -414.619635 -414.618691 -414.657424 21.836 -1217.879507 -1224.628367 -1231.146930 -1136.789029 20477 gdb_20478 C1OC1C1=NON=C1 6.46886 1.433020 1.271020 3.1552 56.06 -0.2918 -0.0522 0.2397 891.0676 0.084159 -414.588190 -414.581945 -414.581001 -414.619352 22.151 -1194.231203 -1200.977552 -1207.496116 -1112.898507 20478 gdb_20479 C1OC1C1=NON=N1 6.75776 1.449460 1.296140 2.6859 52.64 -0.2974 -0.0822 0.2152 867.7830 0.071686 -430.628643 -430.622425 -430.621481 -430.660217 21.488 -1071.011653 -1076.885765 -1082.811333 -996.314865 20479 gdb_20480 c1c2c([nH]n1)OCO2 5.23109 2.162800 1.552660 2.3331 55.32 -0.1978 0.0259 0.2238 735.6358 0.086901 -414.631224 -414.625411 -414.624467 -414.661126 21.759 -1221.235425 -1228.252859 -1234.771422 -1139.112068 20480 gdb_20481 c1c2c(on1)OCO2 5.23785 2.194840 1.567560 3.2719 52.26 -0.2142 -0.0103 0.2038 718.6401 0.073591 -434.480057 -434.474407 -434.473463 -434.509973 20.741 -1138.647711 -1144.878875 -1150.804443 -1063.270702 20481 gdb_20482 C1OC2=C(O1)N=NO2 3.73230 2.002620 1.318860 3.3544 56.63 -0.2270 -0.0914 0.1356 814.5421 0.059975 -450.577972 -450.571292 -450.570348 -450.609478 22.500 -1051.486083 -1056.181733 -1061.514305 -983.484188 20482 gdb_20483 c1c2c(n[nH]1)OCO2 5.18659 2.204120 1.567310 2.1490 55.62 -0.2064 0.0196 0.2260 731.0847 0.086648 -414.641430 -414.635479 -414.634535 -414.671533 22.024 -1227.639782 -1234.570619 -1241.089183 -1145.642554 20483 gdb_20484 c1c2c(no1)OCO2 5.23598 2.195990 1.563780 3.5441 52.15 -0.2374 -0.0071 0.2303 718.7169 0.073792 -434.491703 -434.486033 -434.485089 -434.522208 20.563 -1145.955681 -1152.174295 -1158.099862 -1070.948275 20484 gdb_20485 C1Oc2c(n[nH]n2)O1 5.23612 2.278670 1.607390 1.5290 52.06 -0.2268 -0.0123 0.2146 703.4170 0.074957 -430.680404 -430.674665 -430.673720 -430.710474 20.802 -1103.492147 -1109.666835 -1115.591775 -1027.851584 20485 gdb_20486 C1Oc2c(non2)O1 5.22225 2.272810 1.600170 4.6443 48.75 -0.2651 -0.0408 0.2243 693.1758 0.061583 -450.516838 -450.511337 -450.510393 -450.546890 19.823 -1013.123948 -1018.559431 -1023.892003 -944.209655 20486 gdb_20487 c1c2c([nH]n1)COC2 5.07225 1.988190 1.454430 1.4110 62.88 -0.2298 0.0171 0.2469 800.2056 0.111128 -378.724443 -378.718310 -378.717365 -378.755019 22.740 -1416.064420 -1424.658783 -1432.362711 -1321.249065 20487 gdb_20488 C1c2c(nn[nH]2)CO1 5.12561 2.044240 1.488790 3.6567 59.36 -0.2447 -0.0097 0.2350 772.1015 0.098787 -394.757765 -394.751790 -394.750846 -394.788205 21.864 -1288.370103 -1296.174433 -1303.285992 -1199.846781 20488 gdb_20489 c1c2c(on1)COC2 5.09608 2.012560 1.469460 1.8886 59.39 -0.2473 -0.0179 0.2295 782.0789 0.097850 -398.573299 -398.567364 -398.566420 -398.603686 21.771 -1333.491138 -1341.321195 -1348.432755 -1245.294748 20489 gdb_20490 C1OCC2=C1ON=N2 3.54787 1.898040 1.262360 2.5649 64.27 -0.2442 -0.0738 0.1704 870.0836 0.083722 -414.646368 -414.639451 -414.638507 -414.678048 23.950 -1230.738422 -1237.063085 -1243.581648 -1149.730775 20490 gdb_20491 c1c2c(n[nH]1)COC2 5.01238 2.023830 1.468300 3.0317 63.10 -0.2319 0.0117 0.2436 795.2331 0.110836 -378.728035 -378.721850 -378.720906 -378.759025 22.908 -1418.318432 -1426.880165 -1434.584720 -1323.762866 20491 gdb_20492 C1c2c(n[nH]n2)CO1 5.08299 2.083800 1.505940 0.9806 59.14 -0.2478 -0.0162 0.2316 765.9773 0.099200 -394.766753 -394.760771 -394.759827 -394.797381 21.782 -1294.010154 -1301.810091 -1308.921651 -1205.604804 20492 gdb_20493 c1c2c(no1)COC2 5.05768 2.018180 1.470980 2.3860 59.14 -0.2569 -0.0214 0.2355 780.5164 0.097747 -398.576763 -398.570825 -398.569881 -398.607333 21.848 -1335.664829 -1343.493004 -1350.604563 -1247.583273 20493 gdb_20494 C1c2c(non2)CO1 5.06099 2.079970 1.503930 2.6132 55.58 -0.2770 -0.0559 0.2211 754.2624 0.085380 -414.599648 -414.593813 -414.592869 -414.630142 21.169 -1201.421201 -1208.424829 -1214.943393 -1119.669329 20494 gdb_20495 CC#Cc1ccn[nH]1 8.98389 1.002280 0.906790 2.8674 78.12 -0.2216 -0.0115 0.2102 1233.2611 0.108690 -341.589712 -341.582096 -341.581152 -341.623765 26.369 -1468.195357 -1475.859752 -1483.564308 -1375.817875 20495 gdb_20496 CC#Cc1ccno1 9.19412 1.015720 0.919930 3.5934 75.18 -0.2383 -0.0377 0.2006 1207.1137 0.095320 -361.438662 -361.431204 -361.430259 -361.473714 25.364 -1385.681062 -1392.556050 -1399.666982 -1300.668025 20496 gdb_20497 CC#Cc1cnn[nH]1 9.41390 0.998030 0.907480 5.2223 73.99 -0.2382 -0.0283 0.2099 1213.4727 0.096526 -357.625129 -357.617688 -357.616744 -357.658722 25.360 -1341.815672 -1348.700701 -1355.812261 -1255.526910 20497 gdb_20498 CC#Cc1cnno1 9.67560 1.010550 0.920250 4.9998 71.38 -0.2549 -0.0585 0.1963 1187.4353 0.082929 -377.479547 -377.472201 -377.471257 -377.512823 24.771 -1262.732596 -1268.788685 -1275.307248 -1182.982477 20498 gdb_20499 CC#Cc1c[nH]nc1 9.02818 0.978250 0.887500 2.2293 76.41 -0.2149 0.0079 0.2229 1252.8326 0.108651 -341.588249 -341.580617 -341.579673 -341.622225 26.469 -1467.277312 -1474.931667 -1482.636222 -1374.851511 20499 gdb_20500 CC#Cc1c[nH]nn1 9.30771 1.002050 0.909800 4.2116 72.81 -0.2290 -0.0068 0.2222 1214.6319 0.096379 -357.622798 -357.615354 -357.614410 -357.656672 25.448 -1340.352949 -1347.236095 -1354.347655 -1254.240516 20500 gdb_20501 CC#Cc1cnoc1 9.11550 0.974480 0.885230 3.4568 72.10 -0.2349 -0.0231 0.2117 1239.0891 0.095363 -361.436974 -361.429514 -361.428570 -361.470780 25.468 -1384.621826 -1391.495560 -1398.607119 -1298.826913 20501 gdb_20502 CC#Cc1conn1 9.23399 0.998080 0.905830 4.1065 69.11 -0.2445 -0.0449 0.1996 1202.9348 0.082642 -377.477792 -377.470364 -377.469420 -377.511718 25.066 -1261.631317 -1267.635951 -1274.154514 -1182.289079 20502 gdb_20503 CC#Cc1ncno1 9.58189 1.038840 0.942750 3.0119 69.84 -0.2640 -0.0544 0.2096 1168.9816 0.083803 -377.499679 -377.492398 -377.491454 -377.534192 24.175 -1275.365607 -1281.462484 -1287.981048 -1196.391717 20503 gdb_20504 CC#Cc1cc[nH]n1 8.91276 1.006020 0.909110 1.8433 76.64 -0.2189 0.0032 0.2222 1233.5156 0.108502 -341.586904 -341.579277 -341.578332 -341.621764 26.480 -1466.433312 -1474.090805 -1481.794733 -1374.562230 20504 gdb_20505 CC#Cc1nc[nH]n1 9.26002 1.029050 0.931520 1.8759 72.05 -0.2328 -0.0093 0.2235 1195.1239 0.096958 -357.646651 -357.639213 -357.638269 -357.681222 25.215 -1355.320921 -1362.207832 -1369.319392 -1269.645862 20505 gdb_20506 CC#Cc1cn[nH]n1 9.37297 1.003130 0.911310 0.8481 72.29 -0.2349 -0.0172 0.2177 1212.2755 0.097142 -357.628527 -357.621144 -357.620200 -357.661748 25.155 -1343.947948 -1350.869372 -1357.980932 -1257.425752 20506 gdb_20507 CC#Cc1n[nH]nn1 9.68939 1.026710 0.933750 2.1771 68.30 -0.2530 -0.0339 0.2191 1175.1097 0.084757 -373.665094 -373.657832 -373.656888 -373.699016 24.197 -1218.289898 -1224.398071 -1230.916634 -1138.584960 20507 gdb_20508 CC#Cc1ccon1 9.13471 1.002510 0.908490 3.0951 72.17 -0.2474 -0.0284 0.2190 1217.5867 0.095322 -361.435477 -361.428064 -361.427120 -361.468760 25.449 -1383.682445 -1390.585672 -1397.697231 -1297.559345 20508 gdb_20509 CC#Cc1ncon1 9.50798 1.024400 0.930140 1.4887 67.70 -0.2597 -0.0421 0.2176 1180.2129 0.083748 -377.497399 -377.490110 -377.489166 -377.531871 24.260 -1273.934886 -1280.026744 -1286.545307 -1194.935268 20509 gdb_20510 CC#Cc1cnon1 9.40272 0.999370 0.908490 4.4589 68.40 -0.2636 -0.0566 0.2070 1199.9493 0.083195 -377.459763 -377.452443 -377.451499 -377.494581 24.511 -1250.317958 -1256.390362 -1262.908926 -1171.535458 20510 gdb_20511 CC#Cc1nnon1 9.61252 1.022500 0.929560 3.9096 64.92 -0.2761 -0.0773 0.1988 1164.4140 0.070635 -393.501407 -393.494155 -393.493211 -393.535620 23.952 -1127.845771 -1133.071666 -1138.997233 -1055.061002 20511 gdb_20512 CC(=O)c1ccn[nH]1 4.93391 1.589900 1.211540 2.2015 66.21 -0.2574 -0.0552 0.2022 935.1211 0.108536 -378.765140 -378.757983 -378.757039 -378.796896 25.717 -1441.602154 -1449.553948 -1457.258503 -1347.527259 20512 gdb_20513 CC(=O)c1ccno1 4.98660 1.625870 1.235410 0.5250 62.39 -0.2677 -0.0745 0.1933 909.7713 0.095072 -398.615411 -398.608347 -398.607403 -398.647287 24.816 -1359.916797 -1367.038397 -1374.149956 -1272.654768 20513 gdb_20514 CC(=O)c1cnno1 5.12667 1.612460 1.235980 1.8886 58.42 -0.2823 -0.0924 0.1899 893.1412 0.082442 -414.654227 -414.647170 -414.646225 -414.686166 24.377 -1235.670015 -1241.906827 -1248.424763 -1154.824893 20514 gdb_20515 CC(=O)c1c[nH]nc1 4.95955 1.543130 1.185590 1.7328 64.84 -0.2432 -0.0340 0.2092 949.8512 0.108695 -378.767574 -378.760415 -378.759470 -378.799439 25.621 -1443.129510 -1451.080050 -1458.783977 -1349.123015 20515 gdb_20516 CC(=O)c1c[nH]nn1 5.02554 1.604710 1.225440 2.9784 61.23 -0.2524 -0.0450 0.2073 912.8552 0.096279 -394.804210 -394.797166 -394.796222 -394.836053 24.770 -1317.514759 -1324.648281 -1331.759841 -1229.871832 20516 gdb_20517 CC(=O)c1cnoc1 4.98572 1.536200 1.182990 3.1775 60.79 -0.2626 -0.0567 0.2059 937.8894 0.095177 -398.614432 -398.607354 -398.606410 -398.646376 24.832 -1359.302466 -1366.415280 -1373.526840 -1272.083107 20517 gdb_20518 CC(=O)c1conn1 4.98243 1.597320 1.218600 0.5439 57.84 -0.2685 -0.0667 0.2018 903.3615 0.082256 -414.657292 -414.650160 -414.649216 -414.689210 24.690 -1237.593330 -1243.783079 -1250.301642 -1156.735030 20518 gdb_20519 CC(=O)c1ncno1 5.10040 1.668590 1.267080 1.7162 57.46 -0.2801 -0.0903 0.1898 879.2603 0.083338 -414.671243 -414.664303 -414.663359 -414.703198 23.766 -1246.347708 -1252.657939 -1259.176502 -1165.512626 20519 gdb_20520 CC(=O)c1cc[nH]n1 4.91653 1.607730 1.220610 4.2601 65.17 -0.2421 -0.0363 0.2057 932.0142 0.108474 -378.768440 -378.761248 -378.760304 -378.800381 25.777 -1443.672933 -1451.602765 -1459.307320 -1349.714128 20520 gdb_20521 CC(=O)c1cn[nH]n1 5.05805 1.602520 1.226120 2.8941 60.79 -0.2565 -0.0527 0.2037 912.4895 0.096953 -394.808080 -394.801057 -394.800113 -394.839939 24.523 -1319.943219 -1327.089919 -1334.201478 -1232.310332 20521 gdb_20522 CC(=O)c1ccon1 4.98387 1.598770 1.219520 1.4877 60.67 -0.2633 -0.0628 0.2005 918.6459 0.095108 -398.614748 -398.607676 -398.606731 -398.646709 24.870 -1359.500759 -1366.617338 -1373.728270 -1272.292068 20522 gdb_20523 CC(=O)c1ncon1 5.09441 1.638060 1.248980 3.7690 56.18 -0.2676 -0.0749 0.1927 888.4186 0.083389 -414.671242 -414.664332 -414.663388 -414.703196 23.767 -1246.347081 -1252.676136 -1259.194700 -1165.511371 20523 gdb_20524 CC(=O)c1cnon1 5.06826 1.592520 1.220850 1.4105 56.88 -0.2797 -0.0847 0.1950 902.8514 0.082898 -414.637371 -414.630403 -414.629459 -414.669280 24.023 -1225.092723 -1231.385384 -1237.903947 -1144.228776 20524 gdb_20525 CC(=O)c1nnon1 5.11527 1.636670 1.249480 2.7221 53.49 -0.2864 -0.1002 0.1862 874.6980 0.070090 -430.674754 -430.667765 -430.666821 -430.706764 23.704 -1099.946721 -1105.337023 -1111.262591 -1025.523526 20525 gdb_20526 CC(=O)n1cccn1 4.87757 1.748760 1.297470 1.5086 65.71 -0.2621 -0.0432 0.2189 888.6133 0.108302 -378.775458 -378.768468 -378.767523 -378.807022 25.193 -1448.076791 -1456.133379 -1463.837307 -1353.881415 20526 gdb_20527 CC(=O)n1ccnn1 5.00405 1.744000 1.303610 1.1199 61.11 -0.2761 -0.0641 0.2120 869.3625 0.095934 -394.807560 -394.800634 -394.799689 -394.839182 24.407 -1319.616914 -1326.824482 -1333.935414 -1231.835308 20527 gdb_20528 CC(=O)n1cncn1 5.02633 1.743930 1.305070 1.7348 60.52 -0.2855 -0.0589 0.2265 867.8770 0.096796 -394.833777 -394.826921 -394.825977 -394.865315 24.025 -1336.068317 -1343.319811 -1350.431371 -1248.234000 20528 gdb_20529 CC(=O)n1cnnc1 5.04452 1.680330 1.270460 4.6246 59.77 -0.2713 -0.0617 0.2097 883.7574 0.096292 -394.819561 -394.812677 -394.811732 -394.851063 24.364 -1327.147650 -1334.381573 -1341.492505 -1239.290742 20529 gdb_20530 CC(=O)n1cnnn1 5.10650 1.738550 1.307390 3.2453 56.53 -0.3003 -0.0796 0.2207 851.9087 0.083785 -410.845930 -410.839094 -410.838150 -410.877538 23.534 -1195.090263 -1201.465127 -1207.983690 -1113.677245 20530 gdb_20531 CC(=O)n1nccn1 4.96597 1.787640 1.325150 3.1199 62.18 -0.2826 -0.0596 0.2231 862.1148 0.096429 -394.809409 -394.802555 -394.801611 -394.840957 24.132 -1320.777178 -1328.029927 -1335.141487 -1232.949136 20531 gdb_20532 CC(=O)n1ncnn1 5.10186 1.780390 1.330610 1.2169 57.47 -0.2942 -0.0813 0.2129 843.6757 0.084104 -410.844782 -410.837984 -410.837039 -410.876413 23.331 -1194.369883 -1200.768592 -1207.286528 -1112.971298 20532 gdb_20533 CC(=O)n1nnnn1 5.19783 1.769250 1.330770 3.9923 53.44 -0.3139 -0.1012 0.2127 829.2697 0.071038 -426.862604 -426.855828 -426.854883 -426.894295 22.864 -1056.949177 -1062.472511 -1068.397451 -981.965616 20533 gdb_20534 CC(C)c1ccn[nH]1 4.34821 1.361930 1.340630 2.7241 73.45 -0.2310 0.0278 0.2588 1017.9470 0.155449 -344.017236 -344.009187 -344.008243 -344.050427 29.643 -1735.785275 -1746.732170 -1756.808709 -1616.124957 20534 gdb_20535 CC(C)c1ccno1 4.38656 1.403480 1.384810 3.0222 70.33 -0.2509 -0.0055 0.2454 984.8510 0.142326 -363.871271 -363.863428 -363.862483 -363.903891 28.607 -1656.461863 -1666.649471 -1676.132387 -1543.180800 20535 gdb_20536 CC(C)c1cnn[nH]1 4.45056 1.477300 1.222080 4.9124 69.42 -0.2494 0.0033 0.2527 1005.2965 0.143443 -360.053494 -360.045669 -360.044725 -360.086340 28.544 -1609.933325 -1620.131602 -1629.615145 -1496.433890 20536 gdb_20537 CC(C)c1cnno1 4.50947 1.388820 1.382780 4.1087 66.85 -0.2678 -0.0334 0.2344 968.7739 0.129818 -379.913280 -379.905475 -379.904531 -379.945830 28.148 -1534.218717 -1543.540991 -1552.431538 -1427.271103 20537 gdb_20538 CC(C)c1c[nH]nc1 4.37281 1.318590 1.298970 2.2553 73.18 -0.2324 0.0267 0.2591 1037.3861 0.155452 -344.014684 -344.006676 -344.005731 -344.047553 29.652 -1734.183872 -1745.156495 -1755.232407 -1614.321496 20538 gdb_20539 CC(C)c1c[nH]nn1 4.42570 1.505020 1.224330 3.9555 69.53 -0.2492 0.0027 0.2519 1001.8445 0.143338 -360.054168 -360.046382 -360.045438 -360.086802 28.625 -1610.356266 -1620.579016 -1630.062559 -1496.723799 20539 gdb_20540 CC(C)c1cnoc1 4.38528 1.447860 1.185090 3.3493 69.11 -0.2538 -0.0075 0.2463 1025.6811 0.142408 -363.865070 -363.857319 -363.856375 -363.897677 28.497 -1652.570679 -1662.816019 -1672.299562 -1539.281460 20540 gdb_20541 CC(C)c1conn1 4.41334 1.506570 1.217480 3.7056 65.92 -0.2677 -0.0359 0.2318 989.8668 0.129816 -379.909934 -379.902224 -379.901280 -379.942396 28.053 -1532.119072 -1541.500959 -1550.391506 -1425.116237 20541 gdb_20542 CC(C)c1[nH]ncn1 4.41041 1.567400 1.246740 3.1409 68.93 -0.2539 0.0157 0.2697 984.4549 0.144273 -360.082076 -360.074344 -360.073400 -360.114855 28.228 -1627.868788 -1638.125422 -1647.608966 -1514.327309 20542 gdb_20543 CC(C)c1ncno1 4.47107 1.437400 1.427560 2.0007 65.66 -0.2841 -0.0206 0.2635 951.6344 0.130912 -379.936687 -379.928986 -379.928042 -379.969576 27.424 -1548.906820 -1558.294355 -1567.184902 -1442.171932 20543 gdb_20544 CC(C)c1cc[nH]n1 4.35346 1.356400 1.334220 1.9274 73.48 -0.2395 0.0280 0.2675 1021.9755 0.155239 -344.017934 -344.009887 -344.008942 -344.051027 29.797 -1736.223277 -1747.171426 -1757.247338 -1616.501462 20544 gdb_20545 CC(C)c1nc[nH]n1 4.39996 1.568330 1.260870 2.3849 69.13 -0.2561 0.0133 0.2693 982.3789 0.143952 -360.081757 -360.073974 -360.073029 -360.114416 28.439 -1627.668612 -1637.893244 -1647.376160 -1514.051833 20545 gdb_20546 CC(C)c1cn[nH]n1 4.44680 1.356870 1.343690 0.5254 69.20 -0.2574 0.0006 0.2580 1000.8932 0.143954 -360.059737 -360.051881 -360.050937 -360.092834 28.425 -1613.850864 -1624.029688 -1633.513231 -1500.508933 20546 gdb_20547 CC(C)c1n[nH]nn1 4.51425 1.411390 1.404470 1.9240 65.54 -0.2853 -0.0238 0.2615 959.1189 0.131839 -376.100937 -376.093268 -376.092324 -376.133632 27.416 -1491.100063 -1500.507051 -1509.397598 -1383.883248 20547 gdb_20548 CC(C)c1ccon1 4.39591 1.354540 1.337580 2.8088 69.56 -0.2606 -0.0056 0.2550 1005.4811 0.142184 -363.869282 -363.861448 -363.860504 -363.901990 28.693 -1655.213747 -1665.407003 -1674.890547 -1541.987906 20548 gdb_20549 CC(C)c1ncon1 4.45221 1.564100 1.256900 1.0688 65.27 -0.2896 -0.0213 0.2683 968.9935 0.130835 -379.934711 -379.927096 -379.926152 -379.967100 27.457 -1547.666862 -1557.108363 -1565.998910 -1440.618219 20549 gdb_20550 CC(C)c1cnon1 4.43716 1.356490 1.343920 3.8416 65.69 -0.2982 -0.0407 0.2575 987.1256 0.130137 -379.893549 -379.885826 -379.884881 -379.926276 27.756 -1521.837337 -1531.211066 -1540.100986 -1415.000792 20550 gdb_20551 CC(C)c1nnon1 4.49047 1.557630 1.259270 2.9153 62.15 -0.3140 -0.0670 0.2470 954.1034 0.117799 -395.938642 -395.931040 -395.930096 -395.971143 27.094 -1401.529429 -1410.089907 -1418.387458 -1300.928441 20551 gdb_20552 CC(C)n1cccn1 4.35676 1.432570 1.411050 2.3170 73.69 -0.2366 0.0287 0.2653 985.6842 0.155108 -344.015293 -344.007354 -344.006409 -344.049182 29.179 -1734.566025 -1745.581946 -1755.657858 -1615.343708 20552 gdb_20553 CC(C)n1ccnn1 4.47172 1.428740 1.419630 4.6479 69.59 -0.2542 0.0063 0.2605 965.1801 0.143089 -360.052689 -360.044914 -360.043969 -360.085576 28.225 -1609.428181 -1619.657832 -1629.140748 -1495.954473 20553 gdb_20554 CC(C)n1cncn1 4.44112 1.590430 1.311610 3.4588 68.95 -0.2589 0.0127 0.2716 959.2351 0.144131 -360.077424 -360.069816 -360.068872 -360.109877 27.759 -1624.949616 -1635.284061 -1644.767605 -1511.203569 20554 gdb_20555 CC(C)n1cnnc1 4.46755 1.403860 1.390900 6.2478 68.43 -0.2457 0.0230 0.2688 973.6234 0.143351 -360.065318 -360.057541 -360.056597 -360.098167 28.191 -1617.352992 -1627.581388 -1637.064932 -1503.855439 20555 gdb_20556 CC(C)n1cnnn1 4.53736 1.431980 1.425940 6.0621 65.18 -0.2784 -0.0091 0.2693 945.8494 0.131103 -376.093951 -376.086255 -376.085311 -376.127589 27.240 -1486.716286 -1496.106330 -1504.996878 -1380.091211 20556 gdb_20557 CC(C)n1nccn1 4.42214 1.487220 1.470770 0.6683 70.09 -0.2552 0.0035 0.2587 946.0351 0.143719 -360.060562 -360.052832 -360.051888 -360.093448 27.931 -1614.368559 -1624.626449 -1634.109992 -1500.894224 20557 gdb_20558 CC(C)n1ncnn1 4.51949 1.488010 1.480950 2.9705 65.77 -0.2846 -0.0193 0.2653 925.9297 0.131612 -376.099633 -376.091986 -376.091042 -376.133278 26.990 -1490.281792 -1499.702584 -1508.593132 -1383.661110 20558 gdb_20559 CC(C)n1nnnn1 4.60296 1.486400 1.480480 5.1471 62.02 -0.3136 -0.0400 0.2737 909.4087 0.118870 -392.121692 -392.114167 -392.113222 -392.154362 26.341 -1355.519841 -1364.128010 -1372.424934 -1254.664712 20559 gdb_20560 CC([NH3+])C1=CN=N[N-]1 4.58776 1.467010 1.292920 5.6371 66.18 -0.2460 0.0079 0.2540 963.9746 0.133026 -376.099710 -376.092183 -376.091239 -376.131776 27.722 -1490.330110 -1499.826204 -1508.716751 -1382.718592 20560 gdb_20561 CC(N)C1=NC=NO1 4.56383 1.487060 1.404990 2.5470 61.99 -0.2553 -0.0224 0.2329 925.0815 0.119993 -395.977270 -395.969691 -395.968747 -396.009866 27.000 -1425.768846 -1434.343757 -1442.641308 -1325.227472 20561 gdb_20562 CC([NH3+])C1=N[N-]N=N1 4.58970 1.608090 1.240410 6.1453 61.82 -0.2723 -0.0068 0.2655 940.2917 0.120960 -392.145304 -392.137911 -392.136966 -392.177228 26.873 -1370.336584 -1379.027584 -1387.324508 -1269.013333 20562 gdb_20563 CC(O)C1=CC=NN1 4.53535 1.546780 1.198370 2.4899 66.17 -0.2369 0.0197 0.2566 977.3478 0.132271 -379.943524 -379.935959 -379.935015 -379.975708 28.085 -1553.197099 -1562.669975 -1571.560522 -1446.019817 20563 gdb_20564 CC(O)C1=CC=NO1 4.57810 1.418190 1.385640 2.1876 62.98 -0.2610 -0.0164 0.2447 939.9755 0.118775 -399.793712 -399.786157 -399.785212 -399.826110 27.341 -1471.459659 -1480.050258 -1488.347182 -1371.154228 20564 gdb_20565 CC(O)C1=CN=NN1 4.63162 1.542140 1.202460 4.2513 62.25 -0.2556 -0.0019 0.2537 957.8116 0.120124 -395.979210 -395.971780 -395.970835 -396.011353 27.085 -1426.986214 -1435.654623 -1443.951547 -1326.160578 20565 gdb_20566 CC(O)C1=CN=NO1 4.71292 1.402270 1.380120 3.0156 59.63 -0.2774 -0.0436 0.2338 924.8796 0.106135 -415.834972 -415.827416 -415.826472 -415.867365 26.962 -1348.746509 -1356.447300 -1364.151855 -1254.815315 20566 gdb_20567 CC(O)C1=CNN=C1 4.52633 1.496520 1.168200 1.4290 65.83 -0.2374 0.0204 0.2579 993.6310 0.132124 -379.939950 -379.932309 -379.931365 -379.972370 28.274 -1550.954382 -1560.379567 -1569.270115 -1443.925192 20567 gdb_20568 CC(O)C1=CNN=N1 4.63113 1.436720 1.333400 4.2958 62.44 -0.2597 -0.0087 0.2510 943.6594 0.119977 -395.979310 -395.971806 -395.970861 -396.011892 27.231 -1427.048965 -1435.670939 -1443.967862 -1326.498805 20568 gdb_20569 CC(O)C1=CON=C1 4.59280 1.473020 1.199970 4.1728 62.40 -0.2529 -0.0072 0.2457 974.3369 0.118648 -399.789263 -399.781681 -399.780737 -399.821783 27.371 -1468.667872 -1477.241527 -1485.539079 -1368.438997 20569 gdb_20570 CC(O)C1=CON=N1 4.63300 1.384770 1.354990 2.6270 58.95 -0.2767 -0.0455 0.2312 936.1158 0.106312 -415.833411 -415.825933 -415.824989 -415.865798 26.772 -1347.766968 -1355.516704 -1363.221259 -1253.832008 20570 gdb_20571 CC(O)C1=NC=NO1 4.66535 1.489100 1.393010 1.5388 58.35 -0.2920 -0.0300 0.2620 907.7819 0.107231 -415.857687 -415.850252 -415.849307 -415.890301 26.218 -1363.000376 -1370.777095 -1378.481023 -1269.207861 20571 gdb_20572 CC(O)C1=NNC=C1 4.54501 1.546690 1.226720 3.9067 66.20 -0.2419 0.0154 0.2573 969.0327 0.131755 -379.944084 -379.936311 -379.935367 -379.976743 28.497 -1553.548504 -1562.890858 -1571.781406 -1446.669289 20572 gdb_20573 CC(O)C1=NNC=N1 4.58491 1.586410 1.281050 4.1326 61.88 -0.2550 0.0003 0.2553 930.6951 0.120130 -396.006493 -395.998722 -395.997778 -396.039675 27.381 -1444.106542 -1452.560971 -1460.858522 -1343.932888 20573 gdb_20574 CC(O)C1=NNN=C1 4.64035 1.488250 1.278720 1.4133 61.90 -0.2620 -0.0113 0.2507 946.1873 0.120366 -395.984097 -395.976476 -395.975532 -396.017358 27.197 -1430.052850 -1438.601406 -1446.898957 -1329.928769 20574 gdb_20575 CC(O)C1=NOC=C1 4.61789 1.537120 1.221840 3.3695 62.48 -0.2651 -0.0171 0.2480 956.6752 0.118593 -399.793400 -399.785816 -399.784871 -399.825741 27.424 -1471.263876 -1479.836277 -1488.133201 -1370.922677 20575 gdb_20576 CC(O)C1=NOC=N1 4.62922 1.567790 1.282630 2.0648 58.10 -0.2778 -0.0317 0.2461 918.8311 0.107157 -415.857359 -415.849926 -415.848982 -415.889548 26.313 -1362.794553 -1370.572527 -1378.277083 -1268.735347 20576 gdb_20577 CC(O)C1=NON=C1 4.63883 1.503060 1.253040 2.8836 58.63 -0.2838 -0.0511 0.2327 937.4509 0.106514 -415.816014 -415.808534 -415.807589 -415.848464 26.543 -1336.850194 -1344.598675 -1352.302603 -1242.954767 20577 gdb_20578 CC(O)C1=NON=N1 4.67999 1.549510 1.281650 2.1034 55.07 -0.2965 -0.0761 0.2204 907.1738 0.094091 -431.859750 -431.852360 -431.851416 -431.892055 25.917 -1215.690756 -1222.606533 -1229.718092 -1128.081714 20578 gdb_20579 Cc1c([nH]nc1N)C 3.26632 1.974660 1.252280 2.0922 71.71 -0.1944 0.0400 0.2344 964.3003 0.142997 -360.079031 -360.070299 -360.069354 -360.112196 31.326 -1625.958023 -1635.587148 -1645.070064 -1512.658763 20579 gdb_20580 Cc1c(onc1N)C 3.28754 1.997950 1.264280 3.3774 68.07 -0.2243 0.0134 0.2376 945.0132 0.130169 -379.935462 -379.927087 -379.926142 -379.968328 30.016 -1548.138122 -1557.102715 -1565.992635 -1441.388801 20580 gdb_20581 Cc1c([nH]nc1O)C 3.28213 1.990250 1.258310 2.2731 67.56 -0.2099 0.0342 0.2441 942.4689 0.130601 -379.959632 -379.951121 -379.950177 -379.992905 30.162 -1563.305014 -1572.184266 -1581.074814 -1456.811089 20581 gdb_20582 Cc1c(onc1O)C 3.30290 2.012830 1.270360 2.1771 64.09 -0.2407 0.0062 0.2469 923.7612 0.117841 -399.814702 -399.806563 -399.805619 -399.847798 28.672 -1484.631073 -1492.855206 -1501.152758 -1384.763643 20582 gdb_20583 Cc1c(cn[nH]1)C#C 3.53723 1.901490 1.246320 2.6783 72.72 -0.2213 0.0040 0.2253 919.1388 0.107715 -341.586003 -341.578414 -341.577470 -341.618252 27.546 -1465.867927 -1473.549264 -1481.253820 -1372.358418 20583 gdb_20584 Cc1c(cn[nH]1)C#N 3.52854 1.927640 1.256400 4.8590 66.55 -0.2574 -0.0180 0.2394 892.3166 0.097690 -357.692718 -357.685539 -357.684595 -357.725006 25.153 -1384.228378 -1391.277814 -1398.389374 -1297.120716 20584 gdb_20585 Cc1c(cno1)C#C 3.59824 1.895140 1.251010 2.6415 68.94 -0.2393 -0.0241 0.2152 903.9658 0.094509 -361.437311 -361.429979 -361.429035 -361.469068 26.507 -1384.833297 -1391.787352 -1398.898911 -1297.752618 20585 gdb_20586 Cc1c(cno1)C#N 3.58884 1.920900 1.261030 2.1321 63.02 -0.2763 -0.0469 0.2294 877.3367 0.084328 -377.541508 -377.534567 -377.533622 -377.573120 24.268 -1301.613681 -1307.923911 -1314.441847 -1220.819387 20586 gdb_20587 Cc1c(cn[nH]1)C=O 3.36611 1.873850 1.212880 5.1757 66.77 -0.2460 -0.0382 0.2078 930.8162 0.108262 -378.764015 -378.756576 -378.755632 -378.796698 25.929 -1440.896206 -1448.671042 -1456.375598 -1347.403013 20587 gdb_20588 Cc1c(cno1)C=O 3.45990 1.860850 1.219220 3.3262 63.02 -0.2636 -0.0573 0.2063 914.2410 0.094908 -398.614975 -398.607759 -398.606815 -398.646965 25.074 -1359.643203 -1366.669421 -1373.780981 -1272.452710 20588 gdb_20589 Cc1c(nn[nH]1)C=O 3.42772 1.909600 1.235840 7.2348 63.16 -0.2533 -0.0493 0.2040 905.7567 0.095772 -394.794260 -394.786964 -394.786020 -394.826645 25.114 -1311.271044 -1318.246434 -1325.357994 -1223.968227 20589 gdb_20590 Cc1c(nno1)C=O 3.48400 1.900920 1.239360 5.1413 60.23 -0.2684 -0.0650 0.2034 890.9633 0.081791 -414.653010 -414.645679 -414.644735 -414.684968 25.132 -1234.906337 -1240.971211 -1247.489775 -1154.073137 20590 gdb_20591 Cc1c(cn[nH]1)CO 3.33791 1.823220 1.250550 2.7197 67.38 -0.2250 0.0244 0.2494 950.4903 0.131791 -379.941064 -379.933027 -379.932083 -379.973899 28.653 -1551.653427 -1560.830119 -1569.720666 -1444.884653 20591 gdb_20592 Cc1c(cno1)CO 3.24791 1.763380 1.207610 4.2807 64.06 -0.2467 -0.0048 0.2419 967.4195 0.118324 -399.793505 -399.785532 -399.784588 -399.826886 27.748 -1471.329765 -1479.658064 -1487.955616 -1371.641175 20592 gdb_20593 Cc1c(nn[nH]1)CO 3.29872 1.878020 1.272190 3.7855 63.22 -0.2448 -0.0011 0.2437 923.5291 0.119964 -395.981961 -395.974199 -395.973255 -396.014476 27.559 -1428.712491 -1437.172568 -1445.470119 -1328.120288 20593 gdb_20594 Cc1c(nno1)CO 3.35026 1.878990 1.271850 2.8100 60.00 -0.2616 -0.0373 0.2243 908.7465 0.106316 -415.839817 -415.832121 -415.831177 -415.872304 27.078 -1351.786790 -1359.399730 -1367.104285 -1257.914582 20594 gdb_20595 Cc1cn[nH]c1CO 3.20979 1.831320 1.193270 3.7859 67.23 -0.2219 0.0271 0.2490 979.8705 0.131574 -379.941033 -379.932870 -379.931925 -379.974326 28.706 -1551.633974 -1560.731600 -1569.621520 -1445.152599 20595 gdb_20596 Cc1c([nH]nn1)CO 3.40480 1.799210 1.203020 5.6100 63.51 -0.2375 0.0078 0.2453 958.6324 0.119365 -395.980279 -395.972250 -395.971306 -396.013612 27.748 -1427.657021 -1435.949552 -1444.247104 -1327.578121 20596 gdb_20597 Cc1cnoc1CO 3.26648 1.874340 1.256240 2.1127 63.47 -0.2480 -0.0133 0.2346 932.5102 0.118850 -399.793373 -399.785592 -399.784647 -399.825997 27.571 -1471.246934 -1479.695715 -1487.992639 -1371.083320 20597 gdb_20598 Cc1c(onn1)CO 3.38404 1.888040 1.261510 3.0132 60.04 -0.2608 -0.0371 0.2237 909.7723 0.106256 -415.837391 -415.829677 -415.828733 -415.869954 27.113 -1350.264454 -1357.866098 -1365.570653 -1256.439935 20598 gdb_20599 Cc1c(c(n[nH]1)N)N 3.33915 1.989050 1.266700 1.6995 68.00 -0.1963 0.0395 0.2358 936.4765 0.132324 -376.121788 -376.113311 -376.112366 -376.154296 30.905 -1504.184254 -1513.084214 -1521.974134 -1396.850094 20599 gdb_20600 Cc1c(c(no1)N)N 3.38855 2.011850 1.278990 3.6916 64.93 -0.2111 0.0156 0.2267 916.2659 0.119526 -395.978521 -395.970404 -395.969460 -396.010812 29.564 -1426.553860 -1434.791171 -1443.088722 -1325.821095 20600 gdb_20601 Cc1c(c(n[nH]1)O)N 3.35761 2.002180 1.272240 1.1731 63.72 -0.2115 0.0335 0.2450 914.9900 0.119856 -396.002406 -395.994058 -395.993113 -396.035618 29.737 -1441.541913 -1449.634269 -1457.931193 -1341.387084 20601 gdb_20602 Cc1c(c(no1)O)N 3.39047 2.024490 1.284050 2.2083 60.62 -0.2228 0.0060 0.2288 896.1598 0.106965 -415.856551 -415.848537 -415.847593 -415.889356 28.396 -1362.287526 -1369.700917 -1377.405473 -1268.614865 20602 gdb_20603 Cc1c([nH]nc1N)N 3.28264 2.014680 1.264660 3.0329 68.07 -0.1892 0.0482 0.2374 932.2218 0.131994 -376.124265 -376.115641 -376.114696 -376.157053 31.191 -1505.738593 -1514.546310 -1523.436230 -1398.580137 20603 gdb_20604 Cc1c([nH]nc1O)N 3.29885 2.034360 1.271870 2.7097 64.04 -0.1994 0.0430 0.2424 909.7159 0.119779 -396.005475 -395.997194 -395.996250 -396.037906 29.970 -1443.467738 -1451.602137 -1459.899688 -1342.822824 20604 gdb_20605 Cc1c(noc1N)N 3.30195 2.048950 1.278460 3.7926 64.66 -0.2030 0.0324 0.2354 911.8096 0.119452 -395.984621 -395.976483 -395.975539 -396.016820 29.862 -1430.381665 -1438.605798 -1446.903350 -1329.591170 20605 gdb_20606 Cc1c(onc1O)N 3.31584 2.066640 1.284970 2.7712 60.69 -0.2099 0.0259 0.2358 890.3838 0.107129 -415.864254 -415.856370 -415.855426 -415.896576 28.539 -1367.121228 -1374.616195 -1382.320751 -1273.145480 20606 gdb_20607 Cc1c(nn[nH]1)C#C 3.53794 1.962720 1.272430 4.8989 69.00 -0.2355 -0.0099 0.2256 892.0600 0.095639 -357.619844 -357.612523 -357.611579 -357.651622 26.409 -1338.499287 -1345.459617 -1352.571177 -1251.071596 20607 gdb_20608 Cc1c(nn[nH]1)C#N 3.53122 1.989230 1.282640 6.7017 62.91 -0.2735 -0.0324 0.2411 865.9625 0.085361 -373.723904 -373.716949 -373.716004 -373.755582 24.240 -1255.193703 -1261.494520 -1268.012456 -1174.080634 20608 gdb_20609 Cc1c(nno1)C#C 3.58008 1.956650 1.275220 3.9577 65.82 -0.2497 -0.0451 0.2046 878.0609 0.081884 -377.477636 -377.470366 -377.469422 -377.509258 26.051 -1261.533426 -1267.637206 -1274.155769 -1180.745407 20609 gdb_20610 Cc1c(nno1)C#N 3.56899 1.983570 1.285170 4.0799 59.93 -0.2895 -0.0682 0.2212 852.2028 0.071477 -393.579293 -393.572357 -393.571412 -393.610789 24.023 -1176.719937 -1182.144125 -1188.069065 -1102.230226 20610 gdb_20611 Cc1cn[nH]c1C#C 3.42703 1.951480 1.253080 1.7231 73.81 -0.2273 -0.0168 0.2105 916.6501 0.107719 -341.583209 -341.575593 -341.574649 -341.615769 27.474 -1464.114666 -1471.779061 -1479.483617 -1370.800313 20611 gdb_20612 Cc1cn[nH]c1C#N 3.41855 1.976680 1.262280 2.2136 67.55 -0.2609 -0.0411 0.2198 890.9377 0.097532 -357.686446 -357.679230 -357.678285 -357.718776 25.250 -1380.292642 -1387.318860 -1394.429792 -1293.211335 20612 gdb_20613 Cc1cn[nH]c1C=O 3.31625 1.942570 1.234390 2.4714 67.63 -0.2575 -0.0631 0.1943 920.5708 0.108412 -378.763208 -378.755833 -378.754889 -378.795709 25.775 -1440.389806 -1448.204803 -1455.909359 -1346.782406 20613 gdb_20614 Cc1c([nH]nn1)C#C 3.55963 1.943930 1.267190 3.7680 69.97 -0.2420 -0.0329 0.2092 894.3559 0.095543 -357.621106 -357.613688 -357.612743 -357.653463 26.454 -1339.291204 -1346.190665 -1353.301597 -1252.226840 20614 gdb_20615 Cc1c([nH]nn1)C#N 3.54919 1.967880 1.275980 0.4000 63.89 -0.2770 -0.0584 0.2186 869.0668 0.085242 -373.722401 -373.715364 -373.714420 -373.754503 24.306 -1254.250556 -1260.499919 -1267.018482 -1173.403552 20615 gdb_20616 Cc1c([nH]nn1)C=O 3.51065 1.909420 1.246300 2.1057 63.45 -0.2739 -0.0766 0.1973 899.0888 0.096091 -394.799984 -394.792707 -394.791763 -394.832875 24.877 -1314.862906 -1321.850219 -1328.961778 -1227.877608 20616 gdb_20617 Cc1c(c(n[nH]1)N)O 3.43172 1.985990 1.274040 0.6835 64.51 -0.1976 0.0330 0.2306 916.8939 0.119703 -395.999516 -395.991126 -395.990182 -396.032314 29.896 -1439.728412 -1447.794412 -1456.091964 -1339.313794 20617 gdb_20618 Cc1c(c(n[nH]1)O)O 3.44514 2.006780 1.278240 1.0974 60.35 -0.1978 0.0317 0.2295 894.7561 0.106841 -415.879538 -415.871165 -415.870221 -415.912481 29.406 -1376.712075 -1383.900191 -1391.604746 -1283.126011 20618 gdb_20619 Cc1c(n[nH]c1O)N 3.29339 2.033640 1.269950 2.4421 63.63 -0.1957 0.0483 0.2440 910.0564 0.119505 -396.002878 -395.994494 -395.993550 -396.035359 30.212 -1441.838097 -1449.907863 -1458.205414 -1341.224559 20619 gdb_20620 Cc1c([nH]nc1O)O 3.30967 2.051420 1.276490 1.8911 59.58 -0.2085 0.0469 0.2554 888.2177 0.107110 -415.883791 -415.875623 -415.874679 -415.916545 29.024 -1379.380871 -1386.697626 -1394.402182 -1285.676207 20620 gdb_20621 Cc1cnoc1C#C 3.43827 1.983590 1.267790 3.3156 70.44 -0.2435 -0.0425 0.2010 897.2933 0.094632 -361.431673 -361.424366 -361.423422 -361.463470 26.310 -1381.295401 -1388.265144 -1395.376703 -1294.239823 20621 gdb_20622 Cc1cnoc1C#N 3.43419 2.007490 1.276950 4.3533 64.01 -0.2795 -0.0684 0.2111 872.2148 0.084283 -377.531802 -377.524859 -377.523915 -377.563399 24.240 -1295.523078 -1301.832054 -1308.350617 -1214.719372 20622 gdb_20623 Cc1cnoc1C=O 3.33033 1.956270 1.241860 5.1307 63.90 -0.2701 -0.0800 0.1900 905.7458 0.094884 -398.605350 -398.598122 -398.597177 -398.637413 25.019 -1353.603429 -1360.622117 -1367.733049 -1266.458744 20623 gdb_20624 Cc1c(onn1)C#C 3.57711 1.972680 1.281610 3.9180 66.88 -0.2581 -0.0627 0.1954 875.3237 0.082222 -377.474712 -377.467515 -377.466571 -377.506382 25.673 -1259.698590 -1265.848178 -1272.366741 -1178.940691 20624 gdb_20625 Cc1c(onn1)C#N 3.57019 1.995550 1.290330 2.6580 60.63 -0.2946 -0.0898 0.2048 850.7046 0.071722 -393.572742 -393.565883 -393.564939 -393.604221 23.721 -1172.609126 -1178.081632 -1184.007199 -1098.108747 20625 gdb_20626 Cc1c(onn1)C=O 3.52190 1.919910 1.252200 4.1637 60.07 -0.2841 -0.0973 0.1868 885.1792 0.082387 -414.647139 -414.639993 -414.639048 -414.679071 24.450 -1231.222231 -1237.403195 -1243.921131 -1150.372717 20626 gdb_20627 Cc1cnn2c1CC2 3.96365 2.038000 1.381140 2.9404 72.37 -0.2235 0.0342 0.2577 888.6376 0.132669 -342.774983 -342.767801 -342.766857 -342.807599 25.738 -1584.111958 -1593.825797 -1602.716344 -1477.461783 20627 gdb_20628 Cc1c2n(nn1)CC2 4.18552 2.025040 1.401010 4.9771 68.56 -0.2389 0.0122 0.2512 865.6326 0.120563 -358.812473 -358.805529 -358.804585 -358.844266 24.911 -1459.033099 -1468.007105 -1476.304656 -1358.243858 20628 gdb_20629 CC1=CC(=N)C=NO1 3.97082 1.867500 1.280230 1.4123 70.56 -0.2358 -0.0530 0.1828 904.6654 0.107654 -378.706637 -378.699681 -378.698737 -378.737843 25.846 -1404.890995 -1412.968918 -1420.673473 -1310.470970 20629 gdb_20630 CC1=CC(=N)N=NN1 4.05210 1.874940 1.292160 5.6120 70.73 -0.2206 -0.0514 0.1693 897.1470 0.108401 -374.885658 -374.878510 -374.877566 -374.917242 26.246 -1356.353173 -1364.309988 -1372.014543 -1261.810157 20630 gdb_20631 CC1=CC(=N)N=NO1 4.09381 1.859520 1.288930 2.5029 68.29 -0.2443 -0.0799 0.1645 886.6773 0.094000 -394.743734 -394.736430 -394.735486 -394.775507 26.319 -1279.565525 -1286.535895 -1293.647454 -1191.878672 20631 gdb_20632 CC1=CC(=N)NN=C1 3.83975 1.864770 1.265000 2.2297 73.52 -0.2085 -0.0474 0.1611 926.9466 0.121006 -358.863306 -358.856231 -358.855286 -358.894547 26.701 -1490.931264 -1499.823066 -1508.119990 -1389.795638 20632 gdb_20633 CC1=CC(=N)NN=N1 4.03416 1.879110 1.292170 0.1064 69.76 -0.2327 -0.0665 0.1662 897.8873 0.108498 -374.890167 -374.883202 -374.882257 -374.921353 25.929 -1359.182611 -1367.254260 -1374.958188 -1264.389847 20633 gdb_20634 CC1=CC(=N)ON=C1 3.90872 1.867790 1.273810 3.8225 69.65 -0.2368 -0.0695 0.1673 909.5698 0.107325 -378.711668 -378.704625 -378.703680 -378.743005 26.044 -1408.047992 -1416.071322 -1423.775250 -1313.710172 20634 gdb_20635 CC1=CC(=N)ON=N1 4.06706 1.873770 1.293010 2.8592 66.38 -0.2569 -0.0927 0.1642 885.6472 0.094338 -394.745667 -394.738527 -394.737583 -394.777141 25.928 -1280.778499 -1287.851781 -1294.963340 -1192.904022 20635 gdb_20636 Cc1cc(n[nH]1)C#C 7.09715 1.278080 1.090400 3.3017 74.07 -0.2271 -0.0025 0.2246 1042.5916 0.107638 -341.582930 -341.575382 -341.574438 -341.614989 27.507 -1463.939591 -1471.646657 -1479.351212 -1370.310856 20636 gdb_20637 Cc1cc(n[nH]1)C#N 7.11198 1.284480 1.095420 6.9872 67.70 -0.2618 -0.0266 0.2352 1014.3506 0.097531 -357.688554 -357.681421 -357.680477 -357.720387 25.234 -1381.615431 -1388.693732 -1395.805292 -1294.222252 20637 gdb_20638 Cc1cc(no1)C#C 7.45485 1.281700 1.101160 3.2044 69.94 -0.2547 -0.0325 0.2223 1021.7467 0.094477 -361.433783 -361.426471 -361.425527 -361.465480 26.439 -1382.619445 -1389.586050 -1396.697610 -1295.501116 20638 gdb_20639 Cc1cc(no1)C#N 7.47132 1.288070 1.106220 5.6316 63.89 -0.2828 -0.0585 0.2243 994.0058 0.084132 -377.535811 -377.528859 -377.527915 -377.567340 24.355 -1298.038762 -1304.342090 -1310.860653 -1217.192385 20639 gdb_20640 Cc1cc(=O)cn[nH]1 3.90950 1.860140 1.270430 5.7958 68.04 -0.2232 -0.0362 0.1870 903.9057 0.108914 -378.757423 -378.750439 -378.749495 -378.788759 25.783 -1436.759667 -1444.820020 -1452.524575 -1342.421219 20640 gdb_20641 Cc1cc(=O)cno1 3.99333 1.868370 1.282980 3.3545 64.33 -0.2476 -0.0648 0.1828 884.7583 0.095178 -398.602203 -398.595341 -398.594397 -398.633422 25.026 -1351.628658 -1358.877015 -1365.988574 -1263.954356 20641 gdb_20642 CC1=CC(=O)N=NO1 2.30567 1.211290 0.802370 3.5553 57.70 -0.2545 -0.0522 0.2023 1303.5604 0.076604 -414.730841 -414.720129 -414.719185 -414.773482 30.840 -1283.745990 -1287.689256 -1294.207820 -1209.616469 20642 gdb_20643 Cc1cc(=O)[nH]nc1 3.90945 1.860080 1.270290 3.6041 67.37 -0.2369 -0.0572 0.1797 905.5127 0.109107 -378.770489 -378.763636 -378.762692 -378.801639 25.406 -1444.958699 -1453.101256 -1460.805811 -1350.503534 20643 gdb_20644 CC1=CC(=O)NN=N1 4.10330 1.877770 1.298540 1.7913 63.67 -0.2565 -0.0762 0.1802 876.0839 0.096512 -394.796104 -394.789342 -394.788397 -394.827208 24.697 -1312.428171 -1319.738651 -1326.849583 -1224.321515 20644 gdb_20645 Cc1cc(=O)onc1 3.94287 1.870660 1.278760 5.7332 63.50 -0.2672 -0.0817 0.1855 889.3498 0.095211 -398.612804 -398.605941 -398.604997 -398.644013 25.016 -1358.280881 -1365.528610 -1372.640169 -1270.600303 20645 gdb_20646 CC1=CC(=O)ON=N1 4.11877 1.880000 1.301170 4.7289 60.09 -0.2764 -0.1039 0.1725 863.7057 0.082269 -414.645094 -414.638176 -414.637232 -414.676385 24.801 -1229.938975 -1236.263011 -1242.781575 -1148.687227 20646 gdb_20647 Cc1cc(n[nH]1)C=O 7.32871 1.242170 1.069230 5.9522 67.61 -0.2445 -0.0442 0.2004 1049.4036 0.107999 -378.759471 -378.752027 -378.751083 -378.791851 26.001 -1438.044805 -1445.816504 -1453.521060 -1344.361476 20647 gdb_20648 Cc1cc(no1)C=O 7.60542 1.248630 1.079750 5.4638 63.12 -0.2657 -0.0713 0.1944 1029.0066 0.094545 -398.606927 -398.599614 -398.598670 -398.639041 25.225 -1354.593011 -1361.558361 -1368.669920 -1267.480329 20648 gdb_20649 Cc1cc(n[nH]1)CO 5.13605 1.293080 1.069640 1.6867 68.15 -0.2290 0.0266 0.2555 1091.0913 0.131291 -379.943052 -379.934797 -379.933853 -379.976610 28.991 -1552.900915 -1561.940810 -1570.831357 -1446.585830 20649 gdb_20650 Cc1cc(no1)CO 5.33793 1.297820 1.079760 2.5735 64.44 -0.2479 -0.0036 0.2444 1069.3890 0.118208 -399.796887 -399.788898 -399.787953 -399.829927 27.914 -1473.452000 -1481.770260 -1490.067184 -1373.549430 20650 gdb_20651 Cc1ccnn1C=O 3.34832 2.088900 1.296780 4.8535 67.01 -0.2570 -0.0479 0.2091 886.1429 0.108254 -378.762564 -378.755548 -378.754604 -378.793867 25.372 -1439.985690 -1448.025963 -1455.730519 -1345.626535 20651 gdb_20652 CC1=CC=NNC1=N 3.38136 2.267760 1.368680 1.3586 72.91 -0.2092 -0.0474 0.1618 863.4343 0.121371 -358.865519 -358.858604 -358.857660 -358.896454 26.425 -1492.319941 -1501.312145 -1509.609696 -1390.992298 20652 gdb_20653 Cc1ccn[nH]c1=O 3.39813 2.287790 1.378760 2.7744 67.29 -0.2354 -0.0568 0.1787 843.6567 0.109376 -378.772692 -378.765925 -378.764980 -378.803632 25.218 -1446.341102 -1454.537624 -1462.241552 -1351.754160 20653 gdb_20654 CC1=CC=NOC1=N 3.38181 2.298150 1.379800 3.1437 68.93 -0.2381 -0.0698 0.1683 846.4592 0.107634 -378.713559 -378.706634 -378.705690 -378.744686 25.823 -1409.234612 -1417.331988 -1425.036543 -1314.765014 20654 gdb_20655 Cc1ccnoc1=O 3.42573 2.306920 1.390270 4.9975 63.40 -0.2660 -0.0817 0.1843 827.4227 0.095415 -398.614340 -398.607544 -398.606599 -398.645405 24.862 -1359.244735 -1366.534507 -1373.645439 -1271.473796 20655 gdb_20656 Cc1cnn(c1)C=O 7.16008 1.299930 1.107730 4.7429 68.20 -0.2569 -0.0458 0.2112 1020.8541 0.107923 -378.762181 -378.754961 -378.754016 -378.794023 25.525 -1439.745354 -1447.657615 -1455.361543 -1345.724426 20656 gdb_20657 Cc1cn(nn1)C=O 7.61163 1.313310 1.127880 5.3285 63.68 -0.2706 -0.0683 0.2023 992.8995 0.095308 -394.795798 -394.788579 -394.787635 -394.827837 24.906 -1312.236153 -1319.259861 -1326.371421 -1224.716218 20657 gdb_20658 Cc1cnc(nn1)N 5.87996 1.609500 1.274360 2.1519 68.57 -0.2229 -0.0566 0.1662 916.1326 0.108384 -374.932694 -374.925435 -374.924491 -374.964392 26.607 -1385.868687 -1393.755847 -1401.460403 -1291.397207 20658 gdb_20659 Cc1cnc(nn1)O 5.95584 1.612800 1.279210 3.7990 63.17 -0.2359 -0.0710 0.1650 894.3696 0.096349 -394.807723 -394.800890 -394.799946 -394.839267 24.711 -1319.719198 -1326.985125 -1334.096684 -1231.888646 20659 gdb_20660 Cc1cnncc1C 3.26263 2.200230 1.335730 4.8766 72.99 -0.2245 -0.0403 0.1843 901.8213 0.131365 -342.818008 -342.810594 -342.809649 -342.849554 27.331 -1611.110532 -1620.678789 -1629.568709 -1503.788923 20660 gdb_20661 Cc1cnnn1C=O 3.37672 2.095130 1.303440 5.8574 62.53 -0.2731 -0.0699 0.2031 868.2601 0.095689 -394.794260 -394.787226 -394.786282 -394.825730 24.718 -1311.271044 -1318.410842 -1325.522401 -1223.394056 20661 gdb_20662 CC1=CN=NNC1=N 3.41863 2.289720 1.382830 0.9975 68.86 -0.2337 -0.0664 0.1673 841.5116 0.108940 -374.890327 -374.883486 -374.882542 -374.921267 25.644 -1359.283013 -1367.432472 -1375.137028 -1264.335881 20662 gdb_20663 Cc1cnn[nH]c1=O 3.42826 2.311270 1.392290 1.4456 63.34 -0.2584 -0.0761 0.1823 822.3018 0.096876 -394.795936 -394.789226 -394.788282 -394.826895 24.491 -1312.322749 -1319.665860 -1326.777419 -1224.125104 20663 gdb_20664 CC1=CN=NOC1=N 3.41256 2.310720 1.389450 2.6271 65.42 -0.2602 -0.0928 0.1675 826.3724 0.094693 -394.745897 -394.738844 -394.737899 -394.777210 25.727 -1280.922827 -1288.050701 -1295.161633 -1192.947320 20664 gdb_20665 Cc1cnnoc1=O 3.45412 2.323030 1.400810 4.2898 59.82 -0.2787 -0.1043 0.1744 807.0568 0.082493 -414.644976 -414.638072 -414.637128 -414.676184 24.721 -1229.864929 -1236.197750 -1242.716314 -1148.561098 20665 gdb_20666 Cc1c[nH]nc1C#C 3.46189 1.968350 1.264650 2.7634 72.31 -0.2278 -0.0037 0.2241 910.5320 0.107630 -341.581028 -341.573467 -341.572523 -341.613212 27.550 -1462.746069 -1470.444977 -1478.149533 -1369.195773 20666 gdb_20667 Cc1c[nH]nc1C#N 3.44641 1.993920 1.273070 6.2987 66.27 -0.2629 -0.0278 0.2351 885.6444 0.097532 -357.686524 -357.679372 -357.678427 -357.718595 25.242 -1380.341587 -1387.407966 -1394.518898 -1293.097756 20667 gdb_20668 Cc1c[nH]nc1C=O 3.28520 1.931400 1.225560 5.4834 66.39 -0.2441 -0.0462 0.1979 926.2465 0.108178 -378.755809 -378.748469 -378.747525 -378.787764 25.991 -1435.746867 -1443.583827 -1451.288382 -1341.796847 20668 gdb_20669 Cc1c[nH]nc1CO 3.18488 1.879460 1.274390 2.8671 66.78 -0.2335 0.0220 0.2554 942.5427 0.131909 -379.943144 -379.935168 -379.934224 -379.975743 28.771 -1552.958646 -1562.173615 -1571.064163 -1446.041780 20669 gdb_20670 Cc1c[nH]ncc1=O 3.39145 2.246180 1.362470 5.0417 67.65 -0.2263 -0.0369 0.1894 850.1638 0.109213 -378.756870 -378.749987 -378.749043 -378.787900 25.621 -1436.412654 -1444.536386 -1452.240941 -1341.882188 20670 gdb_20671 CC1=CNN=NC1=N 3.38138 2.320330 1.387690 4.8602 69.63 -0.2206 -0.0508 0.1699 840.3487 0.108768 -374.884952 -374.877970 -374.877026 -374.916152 26.031 -1355.910152 -1363.971133 -1371.675688 -1261.126173 20671 gdb_20672 Cc1conc1C#C 3.47351 1.965230 1.264930 3.3284 67.81 -0.2604 -0.0348 0.2255 896.9207 0.094622 -361.429049 -361.421750 -361.420806 -361.460809 26.379 -1379.648818 -1386.623580 -1393.735140 -1292.570021 20672 gdb_20673 Cc1conc1C#N 3.45716 1.990670 1.273230 4.9915 62.08 -0.2850 -0.0611 0.2240 872.4969 0.084294 -377.530793 -377.523853 -377.522909 -377.562395 24.291 -1294.889922 -1301.200780 -1307.719343 -1214.089353 20673 gdb_20674 Cc1conc1C=O 3.30321 1.923570 1.224900 5.2918 61.61 -0.2666 -0.0743 0.1923 913.9599 0.094828 -398.600460 -398.593231 -398.592287 -398.632401 25.131 -1350.534910 -1357.552971 -1364.664530 -1263.313669 20674 gdb_20675 Cc1conc1CO 3.19963 1.881480 1.276780 2.0634 62.75 -0.2550 -0.0100 0.2450 927.3174 0.118885 -399.793950 -399.786194 -399.785250 -399.826409 27.626 -1471.609006 -1480.073475 -1488.371027 -1371.341853 20675 gdb_20676 CC1=CON=CC1=N 3.35331 2.245500 1.356050 0.7582 68.79 -0.2363 -0.0544 0.1819 855.5730 0.108058 -378.703299 -378.696455 -378.695510 -378.734282 25.634 -1402.796370 -1410.944574 -1418.648502 -1308.236411 20676 gdb_20677 Cc1concc1=O 3.37783 2.251570 1.362300 2.5640 63.18 -0.2516 -0.0673 0.1843 837.5680 0.095568 -398.598598 -398.591798 -398.590854 -398.629665 24.849 -1349.366488 -1356.653750 -1363.765310 -1261.596804 20677 gdb_20678 CC1=CON=NC1=N 3.31049 2.330200 1.379130 2.0987 66.16 -0.2459 -0.0803 0.1656 831.7173 0.094533 -394.739311 -394.732217 -394.731273 -394.770674 25.978 -1276.790052 -1283.892199 -1291.003759 -1188.845921 20678 gdb_20679 CC1=CON=NC1=O 3.29098 1.026000 0.807720 3.7579 57.93 -0.2506 -0.0521 0.1985 1312.8685 0.076914 -414.720727 -414.709837 -414.708893 -414.763346 30.588 -1277.399364 -1281.230933 -1287.749497 -1203.256038 20679 gdb_20680 CC1=NC(=N)C=NN1 3.84460 1.991860 1.322930 4.6474 69.27 -0.2272 -0.0435 0.1837 880.9999 0.109051 -374.914770 -374.907616 -374.906672 -374.946655 25.904 -1374.621215 -1382.574264 -1390.278820 -1280.267080 20680 gdb_20681 CC1=NC(=N)C=NO1 3.93536 1.995940 1.335250 1.7819 65.33 -0.2611 -0.0653 0.1958 862.5346 0.095661 -394.764894 -394.757946 -394.757001 -394.796519 24.941 -1292.843615 -1300.037378 -1307.148310 -1205.063891 20681 gdb_20682 CC1=NC(=N)N=NN1 4.03469 2.007970 1.378690 5.3347 65.26 -0.2472 -0.0668 0.1803 845.6412 0.096543 -390.941230 -390.934310 -390.933366 -390.972632 25.102 -1242.620932 -1249.831638 -1256.943198 -1154.341084 20682 gdb_20683 CC1=NC(=N)N=NO1 2.45069 1.260530 0.855840 1.2133 58.41 -0.2639 -0.0386 0.2253 1243.0596 0.076899 -410.910517 -410.899729 -410.898785 -410.951042 31.430 -1235.619187 -1239.514135 -1246.032699 -1159.801667 20683 gdb_20684 CC1=NC(=N)NN=C1 3.81056 1.996270 1.320690 3.4857 69.30 -0.2257 -0.0692 0.1565 883.4144 0.108736 -374.911111 -374.904063 -374.903119 -374.942655 25.900 -1372.325160 -1380.344725 -1388.049280 -1277.757044 20684 gdb_20685 CC1=NC(=N)NN=N1 4.00415 2.010230 1.349440 1.9638 65.11 -0.2517 -0.0875 0.1642 855.0391 0.096388 -390.940780 -390.933844 -390.932900 -390.972267 25.067 -1242.338553 -1249.539219 -1256.650778 -1154.112043 20685 gdb_20686 CC1=NC(=N)ON=C1 3.87200 2.000170 1.329720 4.0967 65.29 -0.2561 -0.0920 0.1640 866.5581 0.095035 -394.759296 -394.752254 -394.751310 -394.791347 25.233 -1289.330820 -1296.465597 -1303.577156 -1201.818414 20686 gdb_20687 CC1=NC(=N)ON=N1 4.04474 2.006390 1.357290 2.4300 61.66 -0.2710 -0.1127 0.1582 840.6383 0.082142 -410.794838 -410.787728 -410.786784 -410.826934 25.081 -1163.029573 -1169.232500 -1175.751063 -1081.922780 20687 gdb_20688 Cc1[nH]nc(n1)C#C 6.87826 1.351890 1.137860 3.3676 69.21 -0.2403 -0.0142 0.2261 994.4947 0.095941 -357.644968 -357.637533 -357.636589 -357.677790 26.313 -1354.264823 -1361.153617 -1368.265177 -1267.492251 20688 gdb_20689 Cc1nc(no1)C#C 7.25153 1.351590 1.147390 1.7962 65.03 -0.2684 -0.0448 0.2236 975.3579 0.082868 -377.497458 -377.490281 -377.489337 -377.529265 25.286 -1273.971909 -1280.134048 -1286.652611 -1193.299980 20689 gdb_20690 Cc1nc(no1)C#N 7.27184 1.357950 1.152480 5.2260 59.12 -0.3090 -0.0724 0.2366 948.8364 0.072426 -393.596886 -393.590061 -393.589117 -393.628518 23.273 -1187.759703 -1193.253544 -1199.179112 -1113.355333 20690 gdb_20691 Cc1nc(=O)cno1 3.96160 1.999770 1.339980 3.0992 59.25 -0.2611 -0.0779 0.1831 842.6443 0.083207 -414.662766 -414.655897 -414.654953 -414.694437 24.119 -1241.028314 -1247.383098 -1253.901661 -1160.015020 20691 gdb_20692 CC1=NC(=O)N=NO1 2.37484 1.252290 0.847940 2.5389 53.11 -0.2821 -0.0417 0.2404 1241.0018 0.066227 -430.821166 -430.810736 -430.809792 -430.862812 29.238 -1191.821569 -1195.052612 -1200.978180 -1123.445050 20692 gdb_20693 Cc1cn[nH]c(=O)n1 3.87795 1.995690 1.328440 4.2598 63.25 -0.2561 -0.0793 0.1768 861.7276 0.096935 -394.820621 -394.813814 -394.812870 -394.851966 24.577 -1327.812809 -1335.095051 -1342.206610 -1239.857383 20693 gdb_20694 Cc1nc(=O)[nH]nn1 4.07183 2.012770 1.358200 2.0688 59.16 -0.2601 -0.0983 0.1618 833.1705 0.084456 -410.848806 -410.842078 -410.841134 -410.880128 23.833 -1196.894979 -1203.337614 -1209.856177 -1115.302494 20694 gdb_20695 Cc1cnoc(=O)n1 3.90575 2.007140 1.336770 5.7594 59.27 -0.2743 -0.1042 0.1701 846.2787 0.082949 -414.661762 -414.654902 -414.653958 -414.693429 24.219 -1240.398295 -1246.758727 -1253.277290 -1159.382491 20695 gdb_20696 Cc1nc(=O)onn1 4.08746 2.015460 1.361160 4.2089 55.58 -0.2832 -0.1253 0.1579 820.9300 0.070059 -430.695818 -430.688867 -430.687923 -430.727943 23.980 -1113.164570 -1118.578718 -1124.504286 -1038.813539 20696 gdb_20697 Cc1nc(no1)C=O 7.50661 1.307370 1.121220 4.4832 58.11 -0.2750 -0.0828 0.1922 984.4437 0.082992 -414.672357 -414.665181 -414.664237 -414.704543 24.130 -1247.046753 -1253.208892 -1259.727455 -1166.356626 20697 gdb_20698 Cc1[nH]nc(n1)CO 4.78358 1.427950 1.133860 4.5843 62.99 -0.2518 0.0069 0.2588 1021.7200 0.120116 -396.011970 -396.003997 -396.003053 -396.045952 27.493 -1447.543409 -1455.871081 -1464.168632 -1347.871762 20698 gdb_20699 Cc1nc(no1)CO 5.05292 1.402160 1.142140 2.9806 59.45 -0.2779 -0.0252 0.2527 1007.6172 0.107021 -415.866179 -415.858466 -415.857522 -415.899078 26.571 -1368.329183 -1375.931454 -1383.636010 -1274.715508 20699 gdb_20700 Cc1ncc(nn1)N 5.89465 1.602390 1.271020 3.2001 68.70 -0.2245 -0.0588 0.1657 918.3072 0.108238 -374.926998 -374.919805 -374.918860 -374.958415 26.607 -1382.294395 -1390.222972 -1397.926900 -1287.646585 20700 gdb_20701 Cc1ncc(nn1)O 5.94337 1.611900 1.278020 1.1486 63.46 -0.2386 -0.0699 0.1687 894.1130 0.096249 -394.807198 -394.800424 -394.799480 -394.838331 24.826 -1319.389756 -1326.692705 -1333.804265 -1231.301297 20701 gdb_20702 Cc1ncnn1C=O 3.52231 2.066590 1.313120 3.5586 61.90 -0.2816 -0.0629 0.2187 862.2305 0.096576 -394.824781 -394.817823 -394.816879 -394.856244 24.324 -1330.423246 -1337.610735 -1344.722294 -1242.541866 20702 gdb_20703 CC1=NC=NNC1=N 3.38532 2.375370 1.407840 1.3394 68.66 -0.2255 -0.0644 0.1611 831.1987 0.109275 -374.915104 -374.908248 -374.907304 -374.946119 25.653 -1374.830803 -1382.970850 -1390.675406 -1279.930735 20703 gdb_20704 Cc1c(=O)[nH]ncn1 3.39370 2.398920 1.417590 0.9658 63.21 -0.2477 -0.0756 0.1720 811.9164 0.097287 -394.820159 -394.813471 -394.812527 -394.851120 24.454 -1327.522900 -1334.879815 -1341.991375 -1239.326510 20704 gdb_20705 CC1=NC=NOC1=N 3.37835 2.410890 1.419040 1.1967 64.39 -0.2594 -0.0883 0.1710 814.5600 0.095589 -394.762698 -394.755827 -394.754883 -394.793987 25.004 -1291.465605 -1298.707687 -1305.819246 -1203.475038 20705 gdb_20706 Cc1c(=O)oncn1 3.41340 2.422930 1.429420 3.0022 59.11 -0.2666 -0.1023 0.1643 795.9364 0.083370 -414.661019 -414.654299 -414.653355 -414.692148 24.062 -1239.932056 -1246.380339 -1252.898902 -1158.578652 20706 gdb_20707 Cc1ccn(n1)C=O 5.02751 1.505090 1.166700 4.3022 68.36 -0.2657 -0.0443 0.2215 976.5439 0.107864 -378.765796 -378.758667 -378.757723 -378.797414 25.568 -1442.013799 -1449.983164 -1457.687719 -1347.852309 20707 gdb_20708 Cc1ncn(n1)C=O 5.46922 1.490360 1.179760 2.5170 63.28 -0.2809 -0.0604 0.2205 953.1919 0.096346 -394.826265 -394.819268 -394.818324 -394.857854 24.420 -1331.354470 -1338.517485 -1345.629045 -1243.552156 20708 gdb_20709 Cc1cnn(n1)C=O 7.00144 1.367890 1.152510 3.9865 64.48 -0.2802 -0.0632 0.2169 975.6684 0.096256 -394.807036 -394.800020 -394.799076 -394.838690 24.409 -1319.288099 -1326.439192 -1333.550751 -1231.526573 20709 gdb_20710 Cc1nnn(n1)C=O 7.50075 1.374570 1.170110 3.6563 59.70 -0.2956 -0.0863 0.2093 950.6413 0.083702 -410.842866 -410.835841 -410.834897 -410.874758 23.741 -1193.167575 -1199.423840 -1205.942404 -1111.932770 20710 gdb_20711 Cc1cc2n(n1)CC2 6.38095 1.593860 1.306870 2.5828 73.18 -0.2258 0.0385 0.2643 935.5063 0.132473 -342.778226 -342.771079 -342.770135 -342.810281 25.891 -1586.146969 -1595.882771 -1604.773319 -1479.144762 20711 gdb_20712 Cc1nc2n(n1)CC2 6.57329 1.643450 1.348360 3.0687 68.39 -0.2426 0.0267 0.2693 900.1428 0.120931 -358.839367 -358.832389 -358.831445 -358.871333 24.801 -1475.909326 -1484.861997 -1493.159548 -1375.228644 20712 gdb_20713 Cc1ccc(nn1)C 5.61394 1.527960 1.219230 3.7167 74.79 -0.2222 -0.0407 0.1815 992.4055 0.130589 -342.821975 -342.814246 -342.813302 -342.854455 27.766 -1613.599860 -1622.970452 -1631.861000 -1506.864345 20713 gdb_20714 Cc1cc([nH]n1)C#C 7.31314 1.269110 1.088750 1.3277 75.34 -0.2303 -0.0177 0.2126 1043.1256 0.107622 -341.585341 -341.577807 -341.576863 -341.617231 27.563 -1465.452516 -1473.168366 -1480.872922 -1371.717731 20714 gdb_20715 Cc1cc([nH]n1)C#N 7.28669 1.276420 1.093530 2.6253 68.85 -0.2643 -0.0428 0.2215 1015.1372 0.097401 -357.688331 -357.681182 -357.680238 -357.720076 25.356 -1381.475496 -1388.543758 -1395.655317 -1294.027097 20715 gdb_20716 CC1=NNC(=N)C=C1 5.56254 1.567140 1.232010 2.3516 74.12 -0.2069 -0.0496 0.1573 951.0553 0.120911 -358.864270 -358.857221 -358.856277 -358.895413 26.783 -1491.536182 -1500.444300 -1508.741852 -1390.339061 20716 gdb_20717 CC1=NNC(=N)C=N1 5.73410 1.617890 1.271770 1.1007 70.15 -0.2202 -0.0726 0.1476 914.3298 0.109083 -374.913693 -374.906756 -374.905812 -374.944872 25.818 -1373.945388 -1382.034607 -1389.739162 -1279.148231 20717 gdb_20718 CC1=NNC(=N)N=C1 5.72616 1.617350 1.271080 3.2641 69.94 -0.2198 -0.0747 0.1451 914.9862 0.109170 -374.915497 -374.908505 -374.907561 -374.946975 25.708 -1375.077414 -1383.132120 -1390.836675 -1280.467883 20718 gdb_20719 Cc1nc([nH]n1)C#C 7.08190 1.342410 1.136440 2.2187 70.37 -0.2473 -0.0331 0.2142 994.5938 0.096168 -357.646326 -357.639062 -357.638118 -357.677916 26.225 -1355.116981 -1362.113079 -1369.224638 -1267.571318 20719 gdb_20720 Cc1ccc(=O)[nH]n1 5.62064 1.571420 1.237490 3.5765 67.89 -0.2340 -0.0600 0.1740 928.3140 0.109040 -378.771056 -378.764241 -378.763296 -378.802060 25.471 -1445.314497 -1453.480899 -1461.184827 -1350.767716 20720 gdb_20721 Cc1ncc(=O)[nH]n1 5.78780 1.618590 1.274820 2.2302 63.91 -0.2477 -0.0814 0.1663 893.3568 0.097023 -394.816664 -394.809951 -394.809007 -394.847636 24.641 -1325.329756 -1332.670984 -1339.782543 -1237.140269 20721 gdb_20722 Cc1cnc(=O)[nH]n1 5.79956 1.615060 1.273240 4.6156 63.71 -0.2532 -0.0839 0.1694 895.0405 0.097018 -394.817603 -394.810839 -394.809895 -394.848827 24.547 -1325.918987 -1333.228212 -1340.339771 -1237.887632 20722 gdb_20723 Cc1c([nH]nc1C)C 3.24208 1.931540 1.238300 2.3369 75.18 -0.2193 0.0341 0.2534 997.8790 0.153532 -344.030575 -344.021517 -344.020573 -344.065210 31.574 -1744.155618 -1754.469356 -1764.545895 -1625.401422 20723 gdb_20724 Cc1c(c(n[nH]1)C)N 3.32716 1.945690 1.252160 1.8422 71.78 -0.1984 0.0344 0.2328 969.6204 0.142826 -360.073355 -360.064518 -360.063574 -360.106747 31.279 -1622.396282 -1631.959519 -1641.443062 -1509.239466 20724 gdb_20725 Cc1c(c(n[nH]1)C)O 3.40027 1.947440 1.257690 0.9481 68.24 -0.2006 0.0309 0.2315 950.3270 0.129999 -379.951397 -379.942568 -379.941624 -379.985197 30.585 -1558.137477 -1566.817182 -1575.707729 -1451.974250 20725 gdb_20726 Cc1cc([nH]n1)C=O 7.40007 1.263500 1.086510 2.2398 68.65 -0.2577 -0.0636 0.1941 1035.3315 0.108232 -378.766284 -378.758945 -378.758000 -378.798324 25.895 -1442.320024 -1450.157611 -1457.861539 -1348.423342 20726 gdb_20727 Cc1cc([nH]n1)CO 6.55592 1.202290 1.055780 1.8578 67.86 -0.2344 0.0196 0.2540 1104.3734 0.131766 -379.945913 -379.937902 -379.936958 -379.978813 28.662 -1554.696218 -1563.889225 -1572.779772 -1447.968232 20727 gdb_20728 Cc1nc([nH]n1)CO 6.85376 1.276800 1.090950 3.2623 63.22 -0.2438 0.0234 0.2672 1053.3870 0.119752 -396.011894 -396.003765 -396.002820 -396.046543 27.768 -1447.495718 -1455.725499 -1464.022423 -1348.242620 20728 gdb_20729 Cc1c(n[nH]c1N)C 3.25951 1.970170 1.250820 2.9725 71.56 -0.2001 0.0431 0.2432 965.3539 0.142791 -360.075643 -360.066885 -360.065941 -360.108707 31.357 -1623.832022 -1633.444833 -1642.928376 -1510.469384 20729 gdb_20730 Cc1c(c([nH]n1)N)N 3.32912 1.990620 1.266770 2.1080 67.82 -0.1955 0.0459 0.2413 936.3563 0.132374 -376.120024 -376.111619 -376.110675 -376.152442 30.748 -1503.077328 -1512.022469 -1520.913016 -1395.686693 20730 gdb_20731 Cc1c(c([nH]n1)N)O 3.39804 1.986640 1.270670 1.8986 64.33 -0.1965 0.0394 0.2359 918.4504 0.119276 -395.995501 -395.986981 -395.986037 -396.028366 30.215 -1437.208963 -1445.193388 -1453.490939 -1336.836388 20731 gdb_20732 Cc1c(n[nH]c1O)C 3.26884 1.988350 1.255580 2.6205 67.11 -0.2078 0.0464 0.2542 943.2251 0.130016 -379.954138 -379.945446 -379.944502 -379.988206 30.468 -1559.857480 -1568.623153 -1577.513700 -1453.862424 20732 gdb_20733 Cc1c(c([nH]n1)O)N 3.34651 2.009100 1.273810 2.1063 63.31 -0.2070 0.0469 0.2539 913.5573 0.120276 -395.999682 -395.991728 -395.990784 -396.031664 29.296 -1439.832578 -1448.172173 -1456.469724 -1338.905913 20733 gdb_20734 Cc1c(c([nH]n1)O)O 3.40496 2.005460 1.275840 2.1757 59.85 -0.2050 0.0416 0.2466 896.3750 0.107026 -415.873046 -415.864994 -415.864050 -415.905176 29.059 -1372.638287 -1380.027833 -1387.732388 -1278.542057 20734 gdb_20735 Cc1c(c[nH]n1)C#C 3.57937 1.902420 1.251810 1.8071 72.36 -0.2229 0.0029 0.2258 915.9686 0.107624 -341.585986 -341.578461 -341.577517 -341.617845 27.685 -1465.857259 -1473.578757 -1481.283313 -1372.103022 20735 gdb_20736 Cc1c(c[nH]n1)C#N 3.55893 1.926800 1.259780 4.3922 66.35 -0.2608 -0.0204 0.2404 890.6405 0.097631 -357.692558 -357.685477 -357.684533 -357.724218 25.269 -1384.127977 -1391.238909 -1398.350468 -1296.626239 20736 gdb_20737 Cc1c(c[nH]n1)C=O 3.40524 1.866630 1.214800 2.4784 66.23 -0.2463 -0.0421 0.2042 929.5453 0.108411 -378.764630 -378.757361 -378.756417 -378.796402 25.920 -1441.282124 -1449.163637 -1456.868193 -1347.217270 20737 gdb_20738 Cc1c(c[nH]n1)CO 3.32584 1.758810 1.167140 1.8482 66.78 -0.2258 0.0348 0.2606 991.0570 0.131289 -379.941396 -379.933202 -379.932258 -379.974793 29.013 -1551.861760 -1560.939933 -1569.830480 -1445.445646 20738 gdb_20739 Cc1c(=O)cc[nH]n1 3.33452 2.334100 1.384600 4.8095 67.66 -0.2242 -0.0323 0.1919 840.7076 0.109028 -378.759488 -378.752628 -378.751684 -378.790451 25.765 -1438.055473 -1446.193637 -1453.898192 -1343.482964 20739 gdb_20740 CC1=NNC=NC1=N 3.33452 2.421040 1.414720 3.8884 68.52 -0.2267 -0.0367 0.1900 828.4181 0.109655 -374.920248 -374.913384 -374.912439 -374.951329 25.631 -1378.058710 -1386.193736 -1393.897664 -1283.200057 20740 gdb_20741 Cc1c(n[nH]n1)C#C 3.58317 1.967260 1.280050 0.6421 68.17 -0.2423 -0.0221 0.2202 887.5990 0.096118 -357.625358 -357.618009 -357.617064 -357.657441 26.280 -1341.959372 -1348.902132 -1356.013064 -1254.723071 20741 gdb_20742 Cc1c(n[nH]n1)C#N 3.56784 1.991270 1.288200 4.0314 62.30 -0.2810 -0.0471 0.2339 863.0251 0.085889 -373.728697 -373.721739 -373.720795 -373.760650 24.060 -1258.201353 -1264.500288 -1271.018852 -1177.260850 20742 gdb_20743 Cc1c(n[nH]n1)C=O 3.47408 1.904750 1.239710 3.3187 62.14 -0.2577 -0.0615 0.1962 903.1409 0.096613 -394.799416 -394.792255 -394.791311 -394.831327 24.779 -1314.506481 -1321.566584 -1328.678144 -1226.906224 20743 gdb_20744 Cc1c(n[nH]n1)CO 3.27800 1.890450 1.289010 0.9691 62.69 -0.2534 -0.0023 0.2511 918.5736 0.120316 -395.987684 -395.979862 -395.978918 -396.020351 27.568 -1432.303725 -1440.726151 -1449.023703 -1331.806904 20744 gdb_20745 CC1=NNN=CC1=N 3.37377 2.345100 1.395210 1.8048 69.97 -0.2208 -0.0408 0.1800 836.3972 0.109257 -374.891074 -374.884171 -374.883227 -374.922115 25.802 -1359.751762 -1367.862316 -1375.566871 -1264.868009 20745 gdb_20746 CC1=NNN=NC1=N 3.38653 2.431740 1.427710 2.6413 65.68 -0.2430 -0.0646 0.1784 808.6864 0.096649 -390.917213 -390.910321 -390.909377 -390.948680 25.110 -1227.550049 -1234.778325 -1241.889884 -1139.310988 20746 gdb_20747 Cc1cc(on1)C#C 7.55125 1.282420 1.103770 2.9023 71.82 -0.2480 -0.0425 0.2054 1020.9248 0.094551 -361.434433 -361.427178 -361.426233 -361.465946 26.399 -1383.027326 -1390.029699 -1397.140631 -1295.793535 20747 gdb_20748 Cc1cc(on1)C#N 7.51468 1.289270 1.108050 4.5043 65.18 -0.2855 -0.0694 0.2161 994.0972 0.084169 -377.534186 -377.527286 -377.526342 -377.565532 24.343 -1297.019060 -1303.355018 -1309.873582 -1216.057849 20748 gdb_20749 CC1=NOC(=N)C=C1 5.51685 1.602520 1.251460 3.6650 69.87 -0.2370 -0.0712 0.1658 926.9314 0.107328 -378.713105 -378.706108 -378.705164 -378.744331 26.116 -1408.949723 -1417.001918 -1424.706474 -1314.542249 20749 gdb_20750 CC1=NOC(=N)C=N1 5.66782 1.651390 1.288990 1.5343 65.54 -0.2576 -0.0918 0.1657 892.0225 0.095396 -394.760565 -394.753660 -394.752716 -394.791865 25.211 -1290.127129 -1297.347875 -1304.459434 -1202.143464 20750 gdb_20751 CC1=NOC(=N)N=C1 5.68850 1.642270 1.284530 4.2467 65.55 -0.2551 -0.0957 0.1594 895.2727 0.095189 -394.756807 -394.749806 -394.748862 -394.789070 25.201 -1287.768950 -1294.929455 -1302.041014 -1200.389576 20751 gdb_20752 Cc1nc(on1)C#C 7.33185 1.354770 1.151650 1.3657 66.56 -0.2729 -0.0594 0.2135 973.2789 0.083045 -377.496736 -377.489689 -377.488745 -377.528073 25.182 -1273.518848 -1279.762562 -1286.281126 -1192.551989 20752 gdb_20753 Cc1nc(on1)C#N 7.31239 1.360960 1.155650 3.3847 60.35 -0.3106 -0.0885 0.2222 947.9823 0.072479 -393.592991 -393.586273 -393.585328 -393.624161 23.275 -1185.315555 -1190.876540 -1196.801480 -1110.621277 20753 gdb_20754 Cc1ccc(=O)on1 5.59250 1.600940 1.254350 5.4891 63.74 -0.2665 -0.0844 0.1821 907.1501 0.095186 -398.613502 -398.606682 -398.605738 -398.644577 25.096 -1358.718882 -1365.993594 -1373.105154 -1270.954219 20754 gdb_20755 Cc1ncc(=O)on1 5.74866 1.648690 1.291480 3.4462 59.63 -0.2670 -0.1078 0.1592 872.9301 0.083204 -414.657993 -414.651265 -414.650321 -414.689110 24.232 -1238.033214 -1244.476476 -1250.995040 -1156.672279 20755 gdb_20756 Cc1cnc(=O)on1 5.77343 1.642470 1.288950 5.7492 59.47 -0.2754 -0.1088 0.1666 875.3584 0.083092 -414.658582 -414.651773 -414.650828 -414.690236 24.199 -1238.402817 -1244.795251 -1251.313187 -1157.378855 20756 gdb_20757 Cc1c(noc1C)C 3.26572 1.949140 1.248990 3.2531 71.45 -0.2373 0.0050 0.2422 979.3325 0.140662 -363.886015 -363.877314 -363.876370 -363.919557 30.396 -1665.713855 -1675.363061 -1684.846605 -1553.011356 20757 gdb_20758 Cc1c(c(on1)C)N 3.37552 1.958580 1.261600 3.8229 68.55 -0.2076 0.0075 0.2151 951.4660 0.129882 -379.928286 -379.919805 -379.918861 -379.961163 30.137 -1543.635117 -1552.533195 -1561.423742 -1436.892699 20758 gdb_20759 Cc1cc(on1)C=O 7.55944 1.266730 1.092300 4.8711 64.65 -0.2725 -0.0814 0.1911 1020.9359 0.094792 -398.609231 -398.602049 -398.601104 -398.641003 25.096 -1356.038791 -1363.086345 -1370.197277 -1268.711501 20759 gdb_20760 Cc1nc(on1)C=O 7.46767 1.328010 1.135450 3.0967 59.39 -0.2888 -0.0987 0.1901 975.8610 0.083192 -414.671612 -414.664582 -414.663637 -414.703282 24.047 -1246.579259 -1252.833014 -1259.350950 -1165.565337 20760 gdb_20761 Cc1nc(on1)CN 4.99820 1.407510 1.127000 2.2258 63.10 -0.2488 -0.0149 0.2340 1036.8023 0.119545 -395.986154 -395.978268 -395.977324 -396.019000 27.504 -1431.343636 -1439.725902 -1448.023453 -1330.959139 20761 gdb_20762 Cc1cc(on1)CO 5.24922 1.297450 1.064080 2.1938 64.06 -0.2531 -0.0069 0.2462 1075.3788 0.118444 -399.797585 -399.789736 -399.788791 -399.830295 27.799 -1473.890002 -1482.296112 -1490.593036 -1373.780353 20762 gdb_20763 Cc1nc(on1)CO 4.93586 1.433040 1.128030 1.1911 59.46 -0.2788 -0.0243 0.2546 1008.0084 0.106702 -415.865949 -415.858164 -415.857220 -415.898756 26.775 -1368.184856 -1375.741946 -1383.446502 -1274.513450 20763 gdb_20764 Cc1c(noc1N)C 3.27894 1.998850 1.262800 3.7212 68.21 -0.2063 0.0223 0.2286 945.7465 0.129850 -379.934944 -379.926458 -379.925514 -379.968076 30.261 -1547.813072 -1556.708012 -1565.598559 -1441.230668 20764 gdb_20765 Cc1c(c(on1)N)N 3.35144 2.013340 1.277680 3.5173 64.62 -0.2049 0.0224 0.2273 917.8630 0.119379 -395.978435 -395.970348 -395.969404 -396.010520 29.711 -1426.499894 -1434.756030 -1443.053582 -1325.637863 20765 gdb_20766 Cc1c(con1)C#C 3.58128 1.900930 1.251420 2.3818 67.99 -0.2446 -0.0254 0.2192 902.6854 0.094569 -361.435317 -361.428040 -361.427096 -361.466910 26.541 -1383.582044 -1390.570612 -1397.682171 -1296.398453 20766 gdb_20767 Cc1c(con1)C#N 3.55749 1.924930 1.258820 1.3157 62.26 -0.2840 -0.0498 0.2341 877.9955 0.084386 -377.539077 -377.532196 -377.531252 -377.570480 24.313 -1300.088206 -1306.436087 -1312.954651 -1219.162763 20767 gdb_20768 Cc1c(con1)C=O 3.41119 1.861880 1.213560 1.6431 61.81 -0.2647 -0.0643 0.2004 917.5811 0.095037 -398.611594 -398.604446 -398.603502 -398.643302 25.078 -1357.521595 -1364.590484 -1371.702044 -1270.154145 20768 gdb_20769 Cc1c(con1)CO 3.33737 1.758110 1.168240 4.2180 62.86 -0.2480 0.0011 0.2491 977.3540 0.118323 -399.792645 -399.784720 -399.783775 -399.825494 27.859 -1470.790107 -1479.148527 -1487.445451 -1370.767683 20769 gdb_20770 CC1=NOC=CC1=N 3.32265 2.325170 1.379450 2.3238 68.65 -0.2387 -0.0471 0.1915 845.4922 0.107893 -378.707023 -378.700189 -378.699244 -378.737980 25.791 -1405.133213 -1413.287692 -1420.991620 -1310.556939 20770 gdb_20771 Cc1c(=O)ccon1 3.34167 2.338670 1.387500 1.8305 63.14 -0.2491 -0.0628 0.1863 826.3351 0.095423 -398.602158 -398.595390 -398.594445 -398.633138 24.987 -1351.600420 -1358.907763 -1366.018695 -1263.776143 20771 gdb_20772 CC1=NOC=NC1=N 3.34332 2.423320 1.417160 0.7571 63.84 -0.2643 -0.0586 0.2057 814.4401 0.096259 -394.769008 -394.762272 -394.761328 -394.800081 24.740 -1295.425187 -1302.751982 -1309.863542 -1207.299078 20772 gdb_20773 Cc1c(=O)ncon1 3.38219 2.431110 1.426800 2.1350 58.36 -0.2635 -0.0757 0.1878 795.5809 0.083661 -414.661120 -414.654442 -414.653498 -414.692265 23.963 -1239.995435 -1246.470072 -1252.988636 -1158.652070 20773 gdb_20774 Cc1c(non1)C#C 3.58259 1.964130 1.278670 3.8855 64.10 -0.2756 -0.0597 0.2159 875.5364 0.082493 -377.456628 -377.449496 -377.448552 -377.488238 25.477 -1248.350717 -1254.541093 -1261.059657 -1167.555168 20774 gdb_20775 Cc1c(non1)C#N 3.56577 1.987360 1.286310 2.9457 58.53 -0.3207 -0.0869 0.2338 851.6871 0.072021 -393.555885 -393.549089 -393.548145 -393.587344 23.486 -1162.031206 -1167.543245 -1173.468813 -1087.518278 20775 gdb_20776 Cc1c(non1)C=O 3.47720 1.894350 1.235710 4.2712 57.83 -0.2818 -0.0939 0.1879 893.5461 0.082582 -414.627187 -414.620071 -414.619126 -414.659095 24.323 -1218.702172 -1224.901961 -1231.419897 -1137.837597 20776 gdb_20777 Cc1c(non1)CO 3.27483 1.895090 1.291560 2.6353 59.04 -0.2910 -0.0405 0.2505 904.5478 0.106698 -415.821851 -415.814233 -415.813289 -415.854227 26.782 -1340.512964 -1348.174849 -1355.879404 -1246.571101 20777 gdb_20778 CC1=NON=CC1=N 3.35370 2.334050 1.387940 2.1533 65.49 -0.2637 -0.0760 0.1877 827.5826 0.095193 -394.717141 -394.710341 -394.709397 -394.748157 25.215 -1262.878178 -1270.164812 -1277.276372 -1174.716301 20778 gdb_20779 Cc1c(=O)cnon1 3.37445 2.345800 1.395670 0.9304 60.05 -0.2616 -0.0940 0.1676 809.1712 0.082679 -414.608486 -414.601741 -414.600797 -414.639547 24.437 -1206.967126 -1213.399721 -1219.918284 -1125.571051 20779 gdb_20780 CC1=NON=NC1=N 3.33530 2.426000 1.416660 1.8287 61.90 -0.2699 -0.0939 0.1760 801.7265 0.082233 -410.750730 -410.743802 -410.742858 -410.782242 25.054 -1135.351406 -1141.668539 -1148.187103 -1053.878148 20780 gdb_20781 Cc1c(=O)nnon1 3.36632 2.427820 1.422880 2.4591 56.60 -0.2660 -0.1125 0.1536 784.8880 0.069424 -430.639417 -430.632469 -430.631524 -430.671093 24.516 -1077.772435 -1083.188466 -1089.113406 -1003.139652 20781 gdb_20782 CC1CC2=CC=NN12 4.69135 1.889290 1.454040 2.9532 71.38 -0.2326 0.0347 0.2672 863.7988 0.133022 -342.777039 -342.770312 -342.769368 -342.808131 25.413 -1585.402116 -1595.401472 -1604.292019 -1477.795618 20782 gdb_20783 CC1CC2=CN=NN12 4.81659 1.879710 1.463440 5.2900 67.34 -0.2493 0.0116 0.2609 844.0267 0.120926 -358.811400 -358.804833 -358.803889 -358.842239 24.518 -1458.359781 -1467.570359 -1475.867910 -1356.971897 20783 gdb_20784 CC1CC2=NC=NN12 4.86672 1.896450 1.471800 3.8606 66.52 -0.2526 0.0211 0.2737 840.4113 0.121481 -358.835713 -358.829131 -358.828187 -358.866779 24.299 -1473.616408 -1482.817572 -1491.115124 -1372.370968 20784 gdb_20785 CC1CN2N=CC=C12 4.87602 1.801690 1.423300 3.1029 71.41 -0.2336 0.0329 0.2665 879.0000 0.133200 -342.773603 -342.766863 -342.765919 -342.804686 25.321 -1583.245995 -1593.237193 -1602.127741 -1475.633849 20785 gdb_20786 CC1CN2N=CN=C12 4.93710 1.851300 1.457580 3.7319 66.57 -0.2534 0.0201 0.2735 849.0541 0.121671 -358.832304 -358.825685 -358.824741 -358.863407 24.207 -1471.477230 -1480.655176 -1488.952728 -1370.255008 20786 gdb_20787 CC1CN2N=NC=C12 5.01312 1.793140 1.428760 5.3682 67.40 -0.2505 0.0097 0.2602 859.8868 0.121095 -358.807952 -358.801375 -358.800431 -358.838798 24.441 -1456.196130 -1465.400432 -1473.697984 -1354.812639 20787 gdb_20788 CCc1c(cn[nH]1)C 2.98284 1.831920 1.245920 2.6511 74.18 -0.2217 0.0286 0.2503 1011.1854 0.155059 -344.021319 -344.012880 -344.011936 -344.055037 30.104 -1738.347395 -1749.049561 -1759.126100 -1619.017773 20788 gdb_20789 CCc1c(cno1)C 3.00861 1.854120 1.243770 3.3016 70.97 -0.2410 -0.0025 0.2386 999.1241 0.141947 -363.875559 -363.867333 -363.866388 -363.909097 29.051 -1659.152621 -1669.099894 -1678.582810 -1546.447612 20789 gdb_20790 CCc1c(nn[nH]1)C 3.10329 1.809930 1.250030 4.6457 70.49 -0.2375 0.0059 0.2434 994.0792 0.142841 -360.060772 -360.052448 -360.051504 -360.094791 29.140 -1614.500336 -1624.385485 -1633.869029 -1501.736969 20790 gdb_20791 CCc1c(nno1)C 3.17139 1.821670 1.250710 4.1537 67.56 -0.2550 -0.0294 0.2257 979.7595 0.129428 -379.920294 -379.912121 -379.911177 -379.953765 28.555 -1538.620065 -1547.711415 -1556.601963 -1432.250387 20791 gdb_20792 CCc1cn[nH]c1C 3.06283 1.781440 1.235350 2.6200 74.17 -0.2225 0.0283 0.2508 1016.6003 0.155018 -344.021458 -344.013026 -344.012082 -344.055162 30.106 -1738.434618 -1749.141177 -1759.217716 -1619.096212 20792 gdb_20793 CCc1c([nH]nn1)C 3.08697 1.823000 1.247840 4.4910 70.72 -0.2386 0.0054 0.2439 995.5477 0.142921 -360.061122 -360.052865 -360.051920 -360.094791 29.122 -1614.719964 -1624.647156 -1634.130072 -1501.736969 20793 gdb_20794 CCc1cnoc1C 3.12562 1.759080 1.224630 3.3749 70.72 -0.2415 -0.0032 0.2383 1009.4195 0.141862 -363.875403 -363.867189 -363.866245 -363.908946 29.063 -1659.054730 -1669.009533 -1678.493076 -1546.352858 20794 gdb_20795 CCc1c(onn1)C 3.17033 1.802750 1.244970 4.0794 67.47 -0.2555 -0.0300 0.2255 983.4961 0.129455 -379.920389 -379.912281 -379.911336 -379.953622 28.533 -1538.679678 -1547.811817 -1556.701737 -1432.160653 20795 gdb_20796 CCc1c(cn[nH]1)N 3.08456 1.826440 1.249160 2.3345 70.89 -0.1969 0.0285 0.2255 986.8664 0.144075 -360.064178 -360.055799 -360.054855 -360.097738 29.963 -1616.637632 -1626.488268 -1635.971811 -1503.586238 20796 gdb_20797 CCc1c(cno1)N 3.13510 1.843150 1.240260 3.8653 67.98 -0.2092 -0.0008 0.2084 975.4717 0.130989 -379.917568 -379.909490 -379.908546 -379.950806 28.896 -1536.909476 -1546.060439 -1554.950987 -1430.393588 20797 gdb_20798 CCc1c(nn[nH]1)N 3.22304 1.805210 1.257830 4.2201 67.39 -0.2089 0.0064 0.2152 967.4921 0.132262 -376.107392 -376.099362 -376.098417 -376.140466 28.784 -1495.150634 -1504.331091 -1513.221011 -1388.171645 20798 gdb_20799 CCc1c(nno1)N 3.25628 1.826680 1.266080 4.0091 64.38 -0.2265 -0.0298 0.1967 950.3588 0.118612 -395.964963 -395.956906 -395.955961 -395.998228 28.180 -1418.046093 -1426.321054 -1434.617978 -1317.924522 20799 gdb_20800 CCc1cn[nH]c1N 3.18176 1.790490 1.255550 3.2065 70.48 -0.2020 0.0356 0.2376 983.1669 0.143963 -360.066261 -360.057910 -360.056966 -360.099961 30.013 -1617.944733 -1627.812939 -1637.296483 -1504.981190 20800 gdb_20801 CCc1c([nH]nn1)N 3.23981 1.809450 1.237860 4.8899 67.40 -0.2172 0.0132 0.2304 974.2525 0.131982 -376.105061 -376.096996 -376.096051 -376.138152 28.967 -1493.687911 -1502.846404 -1511.736324 -1386.719589 20801 gdb_20802 CCc1cnoc1N 3.25493 1.764900 1.246210 3.8481 67.43 -0.2101 0.0143 0.2244 975.6925 0.131061 -379.924404 -379.916424 -379.915480 -379.957309 28.981 -1541.199127 -1550.411587 -1559.302134 -1434.474279 20802 gdb_20803 CCc1c(onn1)N 3.26035 1.807320 1.258150 4.9052 64.73 -0.2226 -0.0141 0.2085 954.2263 0.118187 -395.970131 -395.962097 -395.961153 -396.003282 28.891 -1421.289060 -1429.578454 -1437.876005 -1321.095953 20803 gdb_20804 CCc1c(cn[nH]1)O 3.12564 1.835020 1.260080 1.3152 67.20 -0.2046 0.0263 0.2309 965.0519 0.131525 -379.941971 -379.933825 -379.932880 -379.975849 29.080 -1552.222578 -1561.330871 -1570.220791 -1446.108296 20804 gdb_20805 CCc1c(nn[nH]1)O 3.28618 1.804630 1.260590 3.3468 63.65 -0.2213 0.0002 0.2215 949.3494 0.119993 -395.987406 -395.979742 -395.978798 -396.020129 27.589 -1432.129278 -1440.650850 -1448.948401 -1331.667597 20805 gdb_20806 CCc1c(nno1)O 3.34288 1.823030 1.266870 2.9056 60.84 -0.2385 -0.0368 0.2017 931.9700 0.106397 -415.842913 -415.835311 -415.834367 -415.875509 26.974 -1353.729558 -1361.401483 -1369.106039 -1259.925748 20806 gdb_20807 CCc1cn[nH]c1O 3.22418 1.776440 1.247110 2.7935 66.47 -0.2110 0.0405 0.2515 971.7430 0.131515 -379.944698 -379.936662 -379.935717 -379.977825 28.999 -1553.933795 -1563.111114 -1572.001034 -1447.348253 20807 gdb_20808 CCc1cc(n[nH]1)C 5.57682 1.206090 1.083960 2.3722 75.27 -0.2273 0.0310 0.2583 1152.7472 0.154860 -344.025059 -344.016610 -344.015665 -344.058738 30.279 -1740.694278 -1751.390169 -1761.466081 -1621.340184 20808 gdb_20809 CCc1cc(no1)C 6.03533 1.217760 1.095400 2.9360 71.77 -0.2468 0.0008 0.2476 1127.9045 0.141889 -363.880074 -363.871913 -363.870969 -363.913195 29.157 -1661.985824 -1671.973885 -1681.457429 -1549.019144 20809 gdb_20810 CCc1cc(n[nH]1)N 5.65542 1.221770 1.093650 2.1794 71.66 -0.1961 0.0354 0.2315 1113.2310 0.144185 -360.073372 -360.065187 -360.064243 -360.106384 30.111 -1622.406949 -1632.379322 -1641.862866 -1509.011680 20810 gdb_20811 CCc1cc(no1)N 6.13943 1.234920 1.104610 3.1200 68.23 -0.2256 0.0086 0.2342 1088.1707 0.131335 -379.929273 -379.921423 -379.920479 -379.961853 28.822 -1544.254468 -1553.548504 -1562.439052 -1437.325680 20811 gdb_20812 CCc1cc(n[nH]1)O 5.68945 1.227360 1.098910 2.4802 67.29 -0.2149 0.0289 0.2438 1086.7345 0.131865 -379.953786 -379.945920 -379.944976 -379.986632 28.835 -1559.636596 -1568.920592 -1577.811140 -1452.874725 20812 gdb_20813 CCc1cc(no1)O 6.19109 1.238880 1.110030 1.9095 64.00 -0.2463 0.0005 0.2467 1062.2143 0.119076 -399.808065 -399.800551 -399.799607 -399.840438 27.399 -1480.466296 -1489.082622 -1497.380174 -1380.145177 20813 gdb_20814 CCc1ccnn1C 3.30256 1.839590 1.303910 2.5994 74.45 -0.2275 0.0274 0.2549 975.4845 0.155117 -344.015658 -344.007399 -344.006455 -344.049083 29.453 -1734.795066 -1745.610184 -1755.686723 -1615.281585 20814 gdb_20815 CCc1cnn(c1)C 5.55070 1.219100 1.088970 2.2259 75.59 -0.2259 0.0265 0.2524 1144.3200 0.154906 -344.014324 -344.005902 -344.004958 -344.048515 29.560 -1733.957969 -1744.670803 -1754.747342 -1614.925159 20815 gdb_20816 CCc1cn(nn1)C 6.01291 1.236340 1.115260 4.1448 71.75 -0.2437 0.0056 0.2493 1110.7899 0.142938 -360.054756 -360.046569 -360.045625 -360.088288 28.634 -1610.725242 -1620.696360 -1630.179903 -1497.656278 20816 gdb_20817 CCc1cncnn1 4.87885 1.557610 1.297350 2.7102 68.73 -0.2351 -0.0710 0.1641 943.5754 0.120310 -358.859587 -358.852472 -358.851528 -358.891920 25.430 -1488.597558 -1497.464260 -1505.761811 -1388.147172 20817 gdb_20818 CCc1cnncn1 5.03328 1.530800 1.277900 3.3109 68.68 -0.2356 -0.0697 0.1659 949.6333 0.120416 -358.860811 -358.853714 -358.852770 -358.893076 25.373 -1489.365629 -1498.243626 -1506.541177 -1388.872572 20818 gdb_20819 CCc1cnnn1C 3.34567 1.838210 1.307290 4.9009 70.33 -0.2447 0.0065 0.2511 957.6007 0.143118 -360.053450 -360.045366 -360.044422 -360.086513 28.511 -1609.905715 -1619.941466 -1629.425010 -1496.542449 20819 gdb_20820 CCc1cnnnn1 5.03747 1.547340 1.301060 5.0960 65.00 -0.2540 -0.0886 0.1654 926.1995 0.106697 -374.854433 -374.847197 -374.846253 -374.886858 25.345 -1336.759205 -1344.660798 -1352.365354 -1242.743924 20820 gdb_20821 CCc1c[nH]nc1C 3.12534 1.787990 1.247700 1.9387 73.89 -0.2273 0.0316 0.2589 1007.6891 0.154852 -344.022064 -344.013682 -344.012737 -344.055458 30.289 -1738.814889 -1749.552823 -1759.628735 -1619.281954 20821 gdb_20822 CCc1c[nH]nc1N 3.25676 1.788830 1.258690 1.7545 70.59 -0.1983 0.0365 0.2348 979.7626 0.144190 -360.070495 -360.062351 -360.061407 -360.103066 30.105 -1620.601606 -1630.599707 -1640.083250 -1506.929606 20822 gdb_20823 CCc1c[nH]nc1O 3.36339 1.814020 1.277300 1.8825 66.61 -0.2146 0.0310 0.2456 951.5959 0.131940 -379.951401 -379.943568 -379.942624 -379.983821 28.859 -1558.139988 -1567.444691 -1576.335238 -1451.110797 20823 gdb_20824 CCc1conc1C 3.14375 1.787630 1.247380 3.2243 69.83 -0.2495 -0.0008 0.2487 992.9379 0.141919 -363.873976 -363.865853 -363.864909 -363.906962 29.121 -1658.159275 -1668.171181 -1677.654724 -1545.107881 20824 gdb_20825 CCc1conc1N 3.27988 1.789360 1.260760 3.4626 66.57 -0.2301 0.0075 0.2377 964.1134 0.131400 -379.923385 -379.915570 -379.914625 -379.955696 28.767 -1540.559695 -1549.875694 -1558.765614 -1433.462107 20825 gdb_20826 CCc1conc1O 3.38214 1.812430 1.277920 2.0398 62.74 -0.2538 0.0002 0.2540 937.2630 0.119242 -399.802791 -399.795319 -399.794375 -399.834942 27.331 -1477.156814 -1485.799495 -1494.097046 -1376.696388 20826 gdb_20827 CCc1[nH]nc(n1)C 4.86822 1.356560 1.123480 2.5516 70.59 -0.2446 0.0209 0.2655 1089.7480 0.143534 -360.092271 -360.084073 -360.083129 -360.125799 28.974 -1634.266242 -1644.230457 -1653.714001 -1521.194768 20827 gdb_20828 CCc1nc(no1)C 5.91150 1.280990 1.143430 1.6247 66.99 -0.2747 -0.0132 0.2615 1078.1557 0.130414 -379.948007 -379.939994 -379.939050 -379.981389 28.008 -1556.010222 -1565.201974 -1574.092521 -1449.584696 20828 gdb_20829 CCc1[nH]nc(n1)N 4.98492 1.373000 1.139170 2.1197 67.17 -0.2075 0.0255 0.2330 1050.4178 0.132988 -376.143461 -376.135589 -376.134645 -376.176237 28.748 -1517.784256 -1527.063859 -1535.954407 -1410.618269 20829 gdb_20830 CCc1nc(no1)N 5.98520 1.304400 1.156860 1.9403 63.51 -0.2351 -0.0047 0.2303 1037.2520 0.119923 -395.999918 -395.992219 -395.991275 -396.032761 27.719 -1439.980670 -1448.480280 -1456.777831 -1339.594291 20830 gdb_20831 CCc1[nH]nc(n1)O 5.01928 1.376720 1.142670 3.4534 62.78 -0.2298 0.0160 0.2458 1026.6453 0.120740 -396.021057 -396.013514 -396.012569 -396.053620 27.305 -1453.245583 -1461.843084 -1470.140008 -1352.683501 20831 gdb_20832 CCc1nc(no1)O 6.01195 1.308760 1.161050 3.3799 59.28 -0.2608 -0.0166 0.2442 1013.2290 0.107586 -415.874988 -415.867585 -415.866641 -415.907852 26.260 -1373.856909 -1381.653709 -1389.358264 -1280.221271 20832 gdb_20833 CCc1nccnn1 4.89532 1.593550 1.314320 2.2470 69.02 -0.2336 -0.0703 0.1633 934.5426 0.120226 -358.861156 -358.854052 -358.853108 -358.893431 25.458 -1489.582119 -1498.455724 -1506.753275 -1389.095338 20833 gdb_20834 CCc1ncnn1C 3.30019 1.903760 1.333970 3.3420 69.73 -0.2490 0.0138 0.2628 945.7373 0.143804 -360.080902 -360.072771 -360.071827 -360.114476 28.238 -1627.132092 -1637.138351 -1646.621894 -1514.089483 20834 gdb_20835 CCc1ncnnn1 5.04900 1.590660 1.336830 3.1366 64.55 -0.2520 -0.0899 0.1621 910.0655 0.107629 -374.886784 -374.879608 -374.878664 -374.919741 24.914 -1357.059749 -1364.998992 -1372.703548 -1263.378302 20835 gdb_20836 CCc1ccn(n1)C 5.17317 1.287320 1.122960 2.0006 75.67 -0.2292 0.0284 0.2576 1116.9358 0.154788 -344.017359 -344.008917 -344.007973 -344.051885 29.648 -1735.862459 -1746.562742 -1756.639282 -1617.039865 20836 gdb_20837 CCc1ncn(n1)C 5.73611 1.292720 1.140410 2.7245 71.11 -0.2484 0.0152 0.2636 1088.2595 0.143659 -360.082329 -360.074203 -360.073259 -360.115739 28.350 -1628.027547 -1638.036943 -1647.520487 -1514.882027 20837 gdb_20838 CCc1cnn(n1)C 5.19079 1.314870 1.147460 0.3687 71.61 -0.2456 0.0027 0.2483 1085.0984 0.143472 -360.061510 -360.053299 -360.052355 -360.095528 28.356 -1614.963437 -1624.919495 -1634.403039 -1502.199443 20838 gdb_20839 CCc1nnn(n1)C 5.84183 1.303920 1.165140 2.4253 67.52 -0.2745 -0.0172 0.2573 1061.2862 0.131434 -376.103989 -376.095967 -376.095022 -376.137794 27.439 -1493.015221 -1502.200698 -1511.090618 -1386.494941 20839 gdb_20840 CCc1[nH]c(=O)[nH]n1 5.11612 1.359110 1.145820 3.4017 63.15 -0.2196 0.0209 0.2405 1025.9339 0.120493 -396.036290 -396.028644 -396.027700 -396.068670 27.597 -1462.804428 -1471.337295 -1479.634847 -1362.127511 20840 gdb_20841 CCc1n[nH]c(=O)o1 4.98475 1.437540 1.188530 3.0087 59.65 -0.2439 0.0034 0.2473 984.6211 0.107881 -415.910716 -415.903307 -415.902362 -415.942906 26.303 -1396.276551 -1404.069585 -1411.773513 -1302.217972 20841 gdb_20842 CCc1cc([nH]n1)C 5.17206 1.245720 1.082370 2.3917 75.24 -0.2277 0.0296 0.2574 1146.6982 0.154768 -344.025109 -344.016600 -344.015655 -344.059084 30.300 -1740.725654 -1751.383894 -1761.459806 -1621.557302 20842 gdb_20843 CCc1nc([nH]n1)C 4.88828 1.352850 1.135180 2.6814 70.63 -0.2449 0.0169 0.2618 1086.5386 0.143300 -360.092238 -360.083877 -360.082933 -360.126995 29.052 -1634.245534 -1644.107465 -1653.591009 -1521.945268 20843 gdb_20844 CCc1cc([nH]n1)N 5.25137 1.260940 1.091320 3.1397 71.55 -0.2025 0.0413 0.2438 1108.1676 0.143888 -360.070213 -360.061921 -360.060977 -360.103337 30.238 -1620.424648 -1630.329878 -1639.813421 -1507.099660 20844 gdb_20845 CCc1nc([nH]n1)N 4.97032 1.374680 1.148030 3.2751 67.06 -0.2202 0.0340 0.2542 1047.2054 0.132759 -376.142019 -376.134089 -376.133145 -376.174562 28.919 -1516.879388 -1526.122596 -1535.013143 -1409.567192 20845 gdb_20846 CCc1cc([nH]n1)O 5.31762 1.264520 1.092570 2.6084 66.95 -0.2147 0.0433 0.2580 1083.2568 0.131466 -379.948469 -379.940493 -379.939549 -379.981222 29.146 -1556.300131 -1565.515101 -1574.405648 -1449.479902 20846 gdb_20847 CCc1c(c[nH]n1)C 3.01790 1.855730 1.262230 1.9648 73.89 -0.2274 0.0311 0.2585 1000.5652 0.154876 -344.021898 -344.013492 -344.012548 -344.055382 30.292 -1738.710722 -1749.433596 -1759.510136 -1619.234264 20847 gdb_20848 CCc1c(c[nH]n1)N 3.12531 1.858990 1.273940 2.5043 70.75 -0.1925 0.0334 0.2259 972.2018 0.143910 -360.064769 -360.056472 -360.055528 -360.097652 30.302 -1617.008489 -1626.910581 -1636.394125 -1503.532272 20848 gdb_20849 CCc1c(c[nH]n1)O 3.19070 1.865690 1.284490 0.5121 66.71 -0.2082 0.0274 0.2357 949.0077 0.131322 -379.942111 -379.934024 -379.933080 -379.975026 29.273 -1552.310429 -1561.455745 -1570.346293 -1445.591856 20849 gdb_20850 CCc1c(n[nH]n1)C 3.10786 1.849240 1.275490 0.6089 69.74 -0.2461 0.0057 0.2518 979.6549 0.143405 -360.067361 -360.059125 -360.058180 -360.100893 29.043 -1618.634993 -1628.575363 -1638.058279 -1505.566028 20850 gdb_20851 CCc1c(n[nH]n1)N 3.24520 1.853250 1.288440 1.4262 66.65 -0.2124 0.0104 0.2227 949.8089 0.132602 -376.114880 -376.106868 -376.105924 -376.147632 28.953 -1499.849421 -1509.041173 -1517.931721 -1392.668374 20851 gdb_20852 CCc1c(n[nH]n1)O 3.34397 1.877300 1.303580 0.8655 62.79 -0.2302 0.0038 0.2340 923.3586 0.120338 -395.993874 -395.986201 -395.985257 -396.026347 27.690 -1436.188006 -1444.703931 -1453.001482 -1335.569448 20852 gdb_20853 CCC1=NOC(=N)O1 6.78954 1.316530 1.117880 2.8472 60.88 -0.2515 -0.0053 0.2463 1026.6311 0.106798 -415.858458 -415.851128 -415.850183 -415.890565 26.199 -1363.484186 -1371.326793 -1379.030721 -1269.373523 20853 gdb_20854 CCc1[nH]c(=O)on1 6.87664 1.278470 1.092560 5.6670 59.31 -0.2547 0.0016 0.2563 1036.0550 0.107499 -415.892853 -415.885456 -415.884512 -415.925136 26.369 -1385.067358 -1392.867922 -1400.572478 -1291.067137 20854 gdb_20855 CCc1noc(=O)o1 6.89344 1.315190 1.119700 4.4891 55.76 -0.2844 -0.0143 0.2701 1005.4250 0.094931 -435.765496 -435.758384 -435.757440 -435.797454 24.977 -1317.420633 -1324.511484 -1331.623044 -1229.954036 20855 gdb_20856 CCc1cc(on1)C 5.31711 1.256120 1.090220 2.9794 71.55 -0.2470 0.0000 0.2470 1124.9894 0.141801 -363.879759 -363.871559 -363.870615 -363.912990 29.182 -1661.788159 -1671.751747 -1681.235290 -1548.890505 20856 gdb_20857 CCc1nc(on1)C 5.07626 1.353620 1.144200 1.6497 66.89 -0.2752 -0.0140 0.2613 1066.9320 0.130308 -379.948191 -379.940124 -379.939180 -379.981478 28.044 -1556.125684 -1565.283550 -1574.174097 -1449.640544 20857 gdb_20858 CCc1cc(on1)N 5.41776 1.274670 1.101870 3.5547 68.28 -0.2136 0.0191 0.2327 1084.6327 0.131009 -379.929560 -379.921638 -379.920694 -379.962108 29.135 -1544.434563 -1553.683419 -1562.573966 -1437.485695 20858 gdb_20859 CCc1nc(on1)N 5.17899 1.378290 1.159620 2.6907 63.52 -0.2407 0.0103 0.2510 1025.9978 0.119851 -396.002788 -395.995140 -395.994196 -396.034995 27.871 -1441.781621 -1450.313234 -1458.610785 -1340.996146 20859 gdb_20860 CCc1c(con1)C 3.04886 1.853830 1.263420 3.1752 69.83 -0.2494 -0.0011 0.2483 984.6746 0.141988 -363.873781 -363.865653 -363.864709 -363.906720 29.111 -1658.036910 -1668.045679 -1677.529222 -1544.956023 20860 gdb_20861 CCc1c(con1)N 3.15592 1.858890 1.277350 3.8095 66.78 -0.2147 0.0021 0.2167 955.8612 0.131071 -379.916540 -379.908569 -379.907625 -379.949074 28.984 -1536.264396 -1545.482503 -1554.373051 -1429.306742 20861 gdb_20862 CCc1c(non1)C 3.13136 1.853470 1.276640 4.0912 66.03 -0.2889 -0.0329 0.2560 963.5522 0.129871 -379.902313 -379.894315 -379.893371 -379.935245 28.243 -1527.336826 -1536.537990 -1545.428538 -1420.628920 20862 gdb_20863 CCc1c(non1)N 3.26630 1.857320 1.291740 4.6685 62.97 -0.2453 -0.0255 0.2198 933.9084 0.119209 -395.950830 -395.943108 -395.942164 -395.983127 27.995 -1409.177509 -1417.662685 -1425.960237 -1308.448509 20863 gdb_20864 CCCc1ccn[nH]1 6.49811 1.036780 0.961540 2.7440 74.20 -0.2303 0.0269 0.2572 1244.4552 0.155913 -344.017194 -344.009184 -344.008239 -344.050660 28.954 -1735.758920 -1746.730287 -1756.806199 -1616.271166 20864 gdb_20865 CCCc1ccno1 6.63293 1.067990 0.979780 3.0679 71.05 -0.2506 -0.0062 0.2444 1209.6609 0.142761 -363.870733 -363.862941 -363.861997 -363.903779 27.922 -1656.124263 -1666.343874 -1675.827418 -1543.110519 20865 gdb_20866 CCCc1cnn[nH]1 6.78113 1.034380 0.958950 4.9685 70.32 -0.2490 0.0032 0.2521 1225.1270 0.143766 -360.053525 -360.045652 -360.044707 -360.086937 27.949 -1609.952778 -1620.120934 -1629.603850 -1496.808513 20866 gdb_20867 CCCc1cnno1 6.93949 1.058360 0.976330 4.1829 67.53 -0.2678 -0.0339 0.2339 1192.9960 0.130226 -379.912643 -379.904868 -379.903924 -379.945656 27.473 -1533.818994 -1543.160093 -1552.050640 -1427.161916 20867 gdb_20868 CCCc1c[nH]nc1 6.54324 1.010020 0.938320 2.2175 73.82 -0.2316 0.0268 0.2583 1265.2652 0.155873 -344.014522 -344.006509 -344.005565 -344.047939 28.999 -1734.082216 -1745.051701 -1755.128240 -1614.563714 20868 gdb_20869 CCCc1c[nH]nn1 6.72465 1.045700 0.966870 3.9837 70.38 -0.2486 0.0026 0.2512 1220.3449 0.143665 -360.053895 -360.046038 -360.045093 -360.087229 28.040 -1610.184956 -1620.363152 -1629.846068 -1496.991745 20869 gdb_20870 CCCc1cnoc1 6.63177 1.008160 0.932710 3.3268 69.94 -0.2533 -0.0080 0.2454 1251.8780 0.142703 -363.865071 -363.857243 -363.856299 -363.898309 27.933 -1652.571307 -1662.768328 -1672.251872 -1539.678045 20870 gdb_20871 CCCc1conn1 6.74975 1.041190 0.960400 3.6628 66.80 -0.2671 -0.0363 0.2308 1209.3795 0.130193 -379.909579 -379.901828 -379.900884 -379.942593 27.457 -1531.896306 -1541.252465 -1550.143013 -1425.239856 20871 gdb_20872 CCCc1[nH]ncn1 6.86568 1.061080 0.975000 3.0493 69.79 -0.2543 0.0154 0.2696 1209.7795 0.144518 -360.082044 -360.074205 -360.073261 -360.115701 27.672 -1627.848707 -1638.038198 -1647.521742 -1514.858182 20872 gdb_20873 CCCc1ncno1 6.81718 1.088310 1.006420 2.0934 66.40 -0.2837 -0.0215 0.2622 1172.3185 0.131283 -379.936144 -379.928454 -379.927510 -379.969608 26.762 -1548.566083 -1557.960520 -1566.851067 -1442.192012 20873 gdb_20874 CCCc1cc[nH]n1 6.48856 1.041330 0.962750 1.9389 74.13 -0.2384 0.0281 0.2666 1243.8696 0.155707 -344.017519 -344.009492 -344.008548 -344.051077 29.108 -1735.962860 -1746.923560 -1757.000100 -1616.532837 20874 gdb_20875 CCCc1nc[nH]n1 6.74168 1.073930 0.986550 2.3162 69.87 -0.2552 0.0130 0.2682 1201.7400 0.144436 -360.081500 -360.073731 -360.072787 -360.114498 27.767 -1627.507342 -1637.740759 -1647.224303 -1514.103288 20875 gdb_20876 CCCc1cn[nH]n1 6.71308 1.038800 0.969580 0.5515 69.87 -0.2571 -0.0001 0.2569 1220.9757 0.144328 -360.059610 -360.051738 -360.050794 -360.093275 27.786 -1613.771170 -1623.939954 -1633.423497 -1500.785665 20876 gdb_20877 CCCc1n[nH]nn1 6.90271 1.069660 0.994840 1.9929 66.16 -0.2844 -0.0236 0.2608 1180.8494 0.132174 -376.100434 -376.092739 -376.091795 -376.133946 26.778 -1490.784426 -1500.175099 -1509.065646 -1384.080286 20877 gdb_20878 CCCc1ccon1 6.65564 1.038520 0.957040 2.8771 70.22 -0.2605 -0.0054 0.2551 1229.5144 0.142655 -363.868724 -363.860925 -363.859981 -363.901803 28.010 -1654.863597 -1665.078816 -1674.562360 -1541.870562 20878 gdb_20879 CCCc1ncon1 6.87313 1.070830 0.984660 1.2221 65.99 -0.2886 -0.0221 0.2665 1186.2669 0.131300 -379.934436 -379.926824 -379.925880 -379.967301 26.793 -1547.494297 -1556.937680 -1565.828228 -1440.744349 20879 gdb_20880 CCCc1cnon1 6.77138 1.036370 0.959230 3.8791 66.38 -0.2973 -0.0408 0.2565 1211.1616 0.130592 -379.893083 -379.885387 -379.884443 -379.926257 27.074 -1521.544918 -1530.935590 -1539.826137 -1414.988869 20880 gdb_20881 CCCc1nnon1 6.90781 1.068890 0.987030 2.9806 62.94 -0.3135 -0.0679 0.2456 1169.9795 0.118266 -395.938194 -395.930603 -395.929659 -395.971128 26.428 -1401.248305 -1409.815685 -1418.113237 -1300.919028 20881 gdb_20882 CCCn1cccn1 6.46988 1.107570 1.019780 2.2172 74.43 -0.2359 0.0264 0.2623 1191.5030 0.155716 -344.013451 -344.005543 -344.004599 -344.046823 28.472 -1733.410154 -1744.445527 -1754.522067 -1613.863414 20882 gdb_20883 CCCn1ccnn1 6.69384 1.098900 1.022340 4.6062 70.26 -0.2544 0.0038 0.2582 1172.9855 0.143642 -360.050095 -360.042310 -360.041366 -360.083486 27.532 -1607.800422 -1618.023799 -1627.507342 -1494.642979 20883 gdb_20884 CCCn1cncn1 6.81815 1.104240 1.018110 3.3283 69.71 -0.2596 0.0115 0.2712 1170.7930 0.144556 -360.075710 -360.068029 -360.067085 -360.108652 27.143 -1623.874065 -1634.162703 -1643.646246 -1510.434871 20884 gdb_20885 CCCn1cnnc1 6.72016 1.071430 0.999420 6.2455 69.11 -0.2467 0.0197 0.2664 1188.5808 0.143787 -360.063199 -360.055369 -360.054425 -360.096560 27.560 -1616.023300 -1626.218439 -1635.701982 -1502.847032 20885 gdb_20886 CCCn1cnnn1 6.90960 1.099440 1.024380 5.9640 65.91 -0.2796 -0.0123 0.2673 1152.3543 0.131746 -376.091510 -376.083867 -376.082923 -376.124685 26.534 -1485.184536 -1494.607839 -1503.498386 -1378.268925 20886 gdb_20887 CCCn1nccn1 6.57160 1.129900 1.048210 0.7555 70.70 -0.2554 0.0013 0.2567 1155.6019 0.144267 -360.057558 -360.049812 -360.048868 -360.090968 27.229 -1612.483522 -1622.731371 -1632.214915 -1499.338002 20887 gdb_20888 CCCn1ncnn1 6.94959 1.123990 1.041440 3.1365 66.53 -0.2875 -0.0212 0.2663 1139.3144 0.132267 -376.097119 -376.089543 -376.088599 -376.130194 26.255 -1488.704234 -1498.169580 -1507.060127 -1381.725872 20888 gdb_20889 CCCn1nnnn1 7.06718 1.120290 1.049200 5.1861 62.71 -0.3158 -0.0427 0.2731 1119.9331 0.119373 -392.118517 -392.110951 -392.110007 -392.151928 25.672 -1353.527500 -1362.109941 -1370.407492 -1253.137356 20889 gdb_20890 CCn1cc(cn1)C 5.50144 1.260410 1.124010 2.1632 75.49 -0.2240 0.0293 0.2534 1120.9713 0.154820 -344.018126 -344.009763 -344.008819 -344.052007 29.629 -1736.343758 -1747.093615 -1757.170155 -1617.116421 20890 gdb_20891 CCn1cc(nn1)C 5.48611 1.291510 1.144680 4.2928 71.37 -0.2420 0.0074 0.2493 1089.7977 0.142596 -360.058023 -360.049739 -360.048795 -360.092186 28.778 -1612.775314 -1622.685563 -1632.169107 -1500.102308 20891 gdb_20892 CCn1cc(cn1)N 5.47514 1.280650 1.138410 2.4216 72.15 -0.1900 0.0308 0.2208 1080.5778 0.143919 -360.060761 -360.052603 -360.051658 -360.093923 29.560 -1614.493433 -1624.482749 -1633.965665 -1501.192291 20892 gdb_20893 CCn1cc(nn1)N 5.59032 1.310150 1.153180 4.1532 68.15 -0.2068 0.0087 0.2155 1051.4418 0.132117 -376.104778 -376.096919 -376.095974 -376.137490 28.454 -1493.510326 -1502.798086 -1511.688006 -1386.304178 20893 gdb_20894 CCn1cc(cn1)O 5.52459 1.283680 1.140570 0.8421 67.72 -0.2063 0.0252 0.2315 1055.6110 0.131423 -379.937846 -379.929962 -379.929017 -379.970663 28.528 -1549.634103 -1558.906804 -1567.796724 -1442.854034 20894 gdb_20895 CCn1cc(nn1)O 5.66167 1.315010 1.157160 3.1899 63.84 -0.2252 0.0013 0.2265 1026.1587 0.119850 -395.984468 -395.976971 -395.976027 -396.016903 27.144 -1430.285656 -1438.912022 -1447.209574 -1329.643253 20895 gdb_20896 CCn1ccc(n1)C 4.59035 1.392990 1.161120 1.8752 75.56 -0.2278 0.0311 0.2589 1084.7639 0.154703 -344.021287 -344.012990 -344.012046 -344.054842 29.718 -1738.327314 -1749.118587 -1759.195126 -1618.895409 20896 gdb_20897 CCn1ccc(n1)N 4.67195 1.413750 1.171470 1.6093 72.30 -0.1945 0.0359 0.2304 1047.3562 0.144165 -360.069523 -360.061576 -360.060632 -360.102195 29.408 -1619.991667 -1630.113387 -1639.596931 -1506.383045 20897 gdb_20898 CCn1ccc(n1)O 4.72913 1.415450 1.174070 2.3112 67.75 -0.2124 0.0290 0.2413 1023.5059 0.131893 -379.949666 -379.942052 -379.941107 -379.982088 28.102 -1557.051259 -1566.493387 -1575.383307 -1450.023324 20898 gdb_20899 CCn1cnc(n1)C 4.89259 1.394760 1.172570 2.7460 70.85 -0.2473 0.0175 0.2648 1059.7664 0.143470 -360.086016 -360.077937 -360.076993 -360.119173 28.437 -1630.341173 -1640.380062 -1649.863606 -1517.036893 20899 gdb_20900 CCn1cnc(n1)N 5.03450 1.412110 1.184940 2.2007 67.58 -0.2081 0.0226 0.2308 1021.9512 0.133028 -376.137201 -376.129502 -376.128558 -376.169538 28.102 -1513.856050 -1523.244212 -1532.134760 -1406.414586 20900 gdb_20901 CCn1cnc(n1)O 5.14241 1.411430 1.188190 3.0094 63.13 -0.2310 0.0134 0.2444 999.4277 0.120759 -396.014922 -396.007548 -396.006604 -396.047042 26.691 -1449.395815 -1458.099365 -1466.396917 -1348.555747 20901 gdb_20902 CCn1cn[nH]c1=O 3.49134 1.913240 1.359750 2.7221 62.00 -0.2211 0.0175 0.2385 895.8448 0.120653 -396.027590 -396.020037 -396.019092 -396.060428 26.841 -1457.345099 -1465.936325 -1474.233249 -1356.955582 20902 gdb_20903 CCN1C=NOC1=N 3.55130 1.903660 1.359570 3.5604 63.56 -0.2230 0.0025 0.2255 896.4762 0.119617 -395.976376 -395.968920 -395.967976 -396.008745 26.858 -1425.207853 -1433.859948 -1442.157499 -1324.524034 20903 gdb_20904 CCn1cnoc1=O 3.54134 1.906930 1.364390 5.3375 58.52 -0.2537 -0.0073 0.2464 882.1690 0.107742 -415.882762 -415.875488 -415.874544 -415.915395 25.571 -1378.735164 -1386.612912 -1394.317468 -1284.954572 20904 gdb_20905 CCn1ncc(n1)C 5.03550 1.366200 1.184330 0.4441 71.59 -0.2436 0.0063 0.2499 1063.2434 0.143269 -360.065514 -360.057329 -360.056384 -360.099462 28.456 -1617.475984 -1627.448357 -1636.931273 -1504.668063 20905 gdb_20906 CCn1ncc(n1)N 4.96798 1.409810 1.196590 1.1817 68.51 -0.2095 0.0105 0.2200 1021.7823 0.132686 -376.112756 -376.104957 -376.104012 -376.145510 28.202 -1498.516592 -1507.842004 -1516.731924 -1391.336800 20906 gdb_20907 CCn1ncc(n1)O 5.02902 1.411370 1.198210 1.7061 64.08 -0.2288 0.0026 0.2314 998.4394 0.120338 -395.991231 -395.983758 -395.982814 -396.023750 26.917 -1434.529500 -1443.170926 -1451.468478 -1333.939807 20907 gdb_20908 CCn1c(ccn1)C 3.04836 1.980960 1.328030 2.5768 74.44 -0.2271 0.0274 0.2545 964.9559 0.154982 -344.019775 -344.011585 -344.010641 -344.053018 29.533 -1737.378521 -1748.236936 -1758.313476 -1617.750832 20908 gdb_20909 CCn1c(ccn1)N 3.21126 1.991230 1.362100 3.2356 70.81 -0.2013 0.0423 0.2436 927.1451 0.144103 -360.065247 -360.057224 -360.056280 -360.098015 29.352 -1617.308439 -1627.382468 -1636.866012 -1503.760058 20909 gdb_20910 CCn1c(ccn1)O 3.22238 1.987030 1.347600 2.6705 66.89 -0.2138 0.0406 0.2544 918.0520 0.131590 -379.944174 -379.936336 -379.935392 -379.977099 28.392 -1553.604980 -1562.906546 -1571.797093 -1446.892682 20910 gdb_20911 CCn1c(ncn1)C 3.17726 1.961670 1.329630 3.3676 69.75 -0.2485 0.0142 0.2627 947.1078 0.143685 -360.085153 -360.077131 -360.076187 -360.118276 28.309 -1629.799633 -1639.874290 -1649.357833 -1516.474017 20911 gdb_20912 CCn1c(ncn1)N 3.31585 1.961180 1.347650 3.6554 66.20 -0.2228 0.0270 0.2499 917.1566 0.133066 -376.135248 -376.127504 -376.126559 -376.167832 27.962 -1512.630525 -1521.990449 -1530.880369 -1405.344056 20912 gdb_20913 CCn1c(ncn1)O 3.37570 1.965840 1.351350 2.3155 62.26 -0.2373 0.0279 0.2652 899.4118 0.120823 -396.015805 -396.008369 -396.007424 -396.048213 26.686 -1449.949906 -1458.614550 -1466.911474 -1349.290560 20913 gdb_20914 CCn1c(=O)[nH]cn1 3.42065 1.941200 1.342450 2.4768 62.86 -0.2183 0.0159 0.2343 903.0095 0.120610 -396.029130 -396.021666 -396.020722 -396.061493 26.799 -1458.311463 -1466.958537 -1475.256089 -1357.623879 20914 gdb_20915 CCN1N=COC1=N 3.44239 1.947890 1.370510 1.4148 63.93 -0.2116 0.0040 0.2156 895.4842 0.119613 -395.991823 -395.984273 -395.983329 -396.025028 26.879 -1434.900985 -1443.494093 -1451.791645 -1334.741763 20915 gdb_20916 CCn1c(=O)ocn1 3.52076 1.929410 1.351470 2.6834 58.97 -0.2425 -0.0037 0.2388 886.2378 0.108043 -415.900949 -415.893729 -415.892785 -415.933218 25.458 -1390.147671 -1398.059304 -1405.763860 -1296.138665 20916 gdb_20917 CCn1nc(nn1)C 5.17189 1.395580 1.192360 2.6842 67.36 -0.2734 -0.0151 0.2583 1036.8102 0.131115 -376.107920 -376.099821 -376.098877 -376.142111 27.557 -1495.481959 -1504.619117 -1513.509665 -1389.203897 20917 gdb_20918 CCn1nc(nn1)N 5.29754 1.418670 1.205530 2.5814 64.25 -0.2295 -0.0108 0.2188 997.9353 0.120775 -392.158144 -392.150561 -392.149617 -392.190501 27.234 -1378.393800 -1386.965572 -1395.263124 -1277.342260 20918 gdb_20919 CCn1nc(nn1)O 5.39954 1.419750 1.208480 1.7062 59.93 -0.2566 -0.0211 0.2355 975.3780 0.108539 -412.034342 -412.027109 -412.026164 -412.066455 25.742 -1312.977869 -1320.880717 -1328.584645 -1218.510781 20919 gdb_20920 CCn1c(cnn1)C 3.10180 1.980220 1.338750 4.8987 70.21 -0.2439 0.0065 0.2504 943.8134 0.143019 -360.057154 -360.049120 -360.048176 -360.090019 28.576 -1612.230008 -1622.297135 -1631.780679 -1498.742496 20920 gdb_20921 CCn1c(cnn1)N 3.23737 1.975860 1.347100 5.3217 66.91 -0.2204 0.0148 0.2352 917.5841 0.132035 -376.102223 -376.094304 -376.093360 -376.134957 28.420 -1491.907040 -1501.157150 -1510.047698 -1384.714698 20921 gdb_20922 CCn1c(cnn1)O 3.34022 1.984280 1.368800 4.5833 62.93 -0.2321 0.0154 0.2475 891.8227 0.119514 -395.979275 -395.971585 -395.970641 -396.012103 27.407 -1427.027002 -1435.532259 -1443.829811 -1326.631210 20922 gdb_20923 CCN1N=NNC1=N 3.46829 1.964130 1.377580 1.1382 64.15 -0.2152 -0.0136 0.2016 888.1088 0.119777 -392.137309 -392.129550 -392.128606 -392.170155 27.553 -1365.319649 -1373.780981 -1382.078532 -1264.574962 20923 gdb_20924 CCn1c(=O)[nH]nn1 3.44460 1.952950 1.358450 0.6922 59.29 -0.2485 -0.0229 0.2255 882.4621 0.108269 -412.046902 -412.039517 -412.038572 -412.079497 25.921 -1320.859382 -1328.666849 -1336.370777 -1226.694754 20924 gdb_20925 CCN1N=NOC1=N 3.49151 1.959690 1.382470 2.2241 60.74 -0.2447 -0.0398 0.2049 874.8092 0.106936 -411.999964 -411.992509 -411.991565 -412.032836 26.251 -1291.405364 -1299.168906 -1306.873461 -1197.414556 20925 gdb_20926 CCn1c(=O)onn1 3.51752 1.943150 1.364030 3.7051 55.83 -0.2806 -0.0511 0.2296 868.1478 0.095140 -431.904856 -431.897659 -431.896714 -431.937347 24.917 -1243.995177 -1251.032063 -1258.142995 -1156.502852 20926 gdb_20927 CCN=c1[nH]cno1 5.86592 1.282670 1.143700 3.2776 65.81 -0.2192 0.0010 0.2202 1043.5081 0.119125 -395.968129 -395.960386 -395.959442 -396.001563 27.302 -1420.032787 -1428.504786 -1436.802337 -1320.017265 20927 gdb_20928 CCN=c1[nH]nn[nH]1 5.82900 1.285330 1.144880 1.3408 65.28 -0.2141 -0.0179 0.1962 1034.1947 0.119284 -392.127201 -392.119197 -392.118252 -392.160435 27.871 -1358.976789 -1367.284380 -1375.581304 -1258.475575 20928 gdb_20929 CCN=c1ocno1 7.18128 1.179240 1.046320 1.2227 62.01 -0.2479 -0.0164 0.2315 1094.8948 0.106576 -415.838543 -415.831096 -415.830152 -415.871956 25.817 -1350.987344 -1358.756533 -1366.461088 -1257.696208 20929 gdb_20930 CCN=c1onno1 6.92653 1.199140 1.080220 1.6473 58.82 -0.2737 -0.0683 0.2054 1057.6802 0.093680 -431.843371 -431.835982 -431.835038 -431.876416 25.326 -1205.412786 -1212.329190 -1219.440750 -1118.268101 20930 gdb_20931 CCNc1ccn[nH]1 7.29825 1.089780 0.961070 3.6891 71.49 -0.1970 0.0413 0.2383 1200.1967 0.144335 -360.058646 -360.050699 -360.049755 -360.091409 28.924 -1613.166252 -1623.287972 -1632.771515 -1499.614733 20931 gdb_20932 CCNc1ccno1 7.23739 1.138770 1.001100 4.0448 69.39 -0.2053 0.0183 0.2236 1153.9942 0.131205 -379.916930 -379.909146 -379.908202 -379.949779 27.947 -1536.509125 -1545.844576 -1554.735124 -1429.749136 20932 gdb_20933 CCNc1cnn[nH]1 7.49950 1.091250 0.965640 5.8290 67.87 -0.2132 0.0164 0.2296 1177.4428 0.132202 -376.094539 -376.086770 -376.085826 -376.127176 27.928 -1487.085261 -1496.429497 -1505.320045 -1379.832050 20933 gdb_20934 CCNc1cnno1 7.61783 1.114830 0.989890 5.4863 66.61 -0.2197 -0.0103 0.2094 1145.2703 0.118180 -395.960915 -395.952920 -395.951975 -395.993986 28.086 -1415.505937 -1423.819804 -1432.116728 -1315.262629 20934 gdb_20935 CCNc1c[nH]nc1 7.19843 1.078570 0.952160 2.5905 71.44 -0.1870 0.0304 0.2174 1207.9672 0.144371 -360.053049 -360.045132 -360.044188 -360.085859 28.884 -1609.654084 -1619.794629 -1629.278173 -1496.132058 20935 gdb_20936 CCNc1c[nH]nn1 7.46798 1.096710 0.972490 4.1136 67.92 -0.2014 0.0077 0.2091 1174.7414 0.132360 -376.097103 -376.089399 -376.088455 -376.129691 27.802 -1488.694194 -1498.079219 -1506.969766 -1381.410235 20936 gdb_20937 CCNc1cnoc1 7.34144 1.070570 0.947140 4.2172 67.47 -0.2095 -0.0015 0.2080 1196.7438 0.131324 -379.904864 -379.897211 -379.896266 -379.937382 27.682 -1528.937601 -1538.355256 -1547.245176 -1421.969907 20937 gdb_20938 CCNc1conn1 7.50616 1.093310 0.968870 4.5497 64.28 -0.2192 -0.0303 0.1889 1162.1660 0.118937 -395.951483 -395.943893 -395.942949 -395.984033 27.039 -1409.587272 -1418.155280 -1426.452831 -1309.017032 20938 gdb_20939 CCNc1[nH]ncn1 7.41463 1.134100 1.000220 4.3172 67.21 -0.2134 0.0374 0.2509 1150.4869 0.133114 -376.128247 -376.120492 -376.119548 -376.160920 27.649 -1508.237334 -1517.590356 -1526.480903 -1401.006714 20939 gdb_20940 CCNc1ncno1 7.45060 1.161630 1.024810 3.6071 64.46 -0.2318 0.0087 0.2404 1118.6325 0.120113 -395.988259 -395.980680 -395.979736 -396.020991 26.616 -1432.664543 -1441.239453 -1449.537005 -1332.208510 20940 gdb_20941 CCNc1cc[nH]n1 7.16636 1.099640 0.972560 1.4371 71.69 -0.1896 0.0351 0.2247 1194.0315 0.144361 -360.061672 -360.053733 -360.052789 -360.094667 28.892 -1615.065094 -1625.191834 -1634.675378 -1501.659157 20941 gdb_20942 CCNc1nc[nH]n1 7.41432 1.138970 1.003070 1.5029 67.43 -0.2024 0.0224 0.2248 1150.0641 0.133026 -376.129513 -376.121788 -376.120844 -376.162234 27.668 -1509.031761 -1518.403608 -1527.294155 -1401.831261 20942 gdb_20943 CCNc1cn[nH]n1 7.42691 1.102520 0.976840 1.6398 67.55 -0.2058 0.0076 0.2134 1170.5281 0.132997 -376.103179 -376.095449 -376.094505 -376.135925 27.609 -1492.506939 -1501.875648 -1510.766196 -1385.322126 20943 gdb_20944 CCNc1n[nH]nn1 7.62294 1.139730 1.009740 2.1860 64.02 -0.2220 -0.0158 0.2062 1127.8691 0.120960 -392.146983 -392.139430 -392.138486 -392.179618 26.595 -1371.390172 -1379.980770 -1388.278321 -1270.513080 20944 gdb_20945 CCNc1ccon1 7.30996 1.092300 0.969720 3.3489 67.88 -0.2178 0.0045 0.2223 1180.6608 0.131474 -379.913838 -379.906165 -379.905221 -379.946624 27.614 -1534.568867 -1543.973972 -1552.864519 -1427.769345 20945 gdb_20946 CCNc1ncon1 7.57383 1.131280 0.999330 1.8845 63.66 -0.2293 -0.0082 0.2211 1138.0301 0.120008 -395.984109 -395.976556 -395.975611 -396.016781 26.624 -1430.060381 -1438.651606 -1446.948530 -1329.566697 20946 gdb_20947 CCNc1cnon1 7.42839 1.094780 0.971970 4.8993 64.17 -0.2347 -0.0313 0.2034 1160.8000 0.119346 -395.937485 -395.929905 -395.928961 -395.970331 26.749 -1400.803401 -1409.377684 -1417.675235 -1300.418904 20947 gdb_20948 CCNc1nnon1 7.76567 1.123090 0.995810 4.2144 60.62 -0.2478 -0.0559 0.1919 1124.8235 0.107005 -411.986367 -411.978842 -411.977898 -412.019038 26.196 -1282.873125 -1290.592740 -1298.297296 -1188.756187 20948 gdb_20949 CCOc1ccn[nH]1 7.28676 1.163160 1.015900 3.3964 67.60 -0.2106 0.0423 0.2529 1135.2702 0.131745 -379.932789 -379.925053 -379.924109 -379.965564 27.721 -1546.460790 -1555.826362 -1564.716909 -1439.654366 20949 gdb_20950 CCOc1ccno1 7.40215 1.193670 1.041320 2.5817 64.75 -0.2272 0.0095 0.2367 1102.2705 0.118770 -399.792002 -399.784506 -399.783562 -399.824626 26.530 -1470.386619 -1479.014240 -1487.311792 -1370.223005 20950 gdb_20951 CCOc1cnno1 7.81782 1.168580 1.029750 4.2179 61.95 -0.2426 -0.0227 0.2199 1093.1478 0.105657 -415.833772 -415.826059 -415.825114 -415.866566 26.660 -1347.993498 -1355.595770 -1363.299698 -1254.313935 20951 gdb_20952 CCOc1c[nH]nc1 7.35129 1.126030 0.988580 1.2881 67.39 -0.2075 0.0250 0.2325 1157.2322 0.131937 -379.929972 -379.922335 -379.921391 -379.962502 27.598 -1544.693097 -1554.120792 -1563.011340 -1437.732933 20952 gdb_20953 CCOc1c[nH]nn1 7.57764 1.168520 1.025360 2.7676 64.09 -0.2228 0.0002 0.2230 1112.0023 0.119875 -395.973743 -395.966274 -395.965330 -396.006241 26.539 -1423.555622 -1432.199559 -1440.497110 -1322.952752 20953 gdb_20954 CCOc1cnoc1 7.46422 1.119570 0.985610 3.9034 63.47 -0.2326 -0.0077 0.2249 1144.5238 0.118808 -399.780262 -399.772857 -399.771912 -399.812575 26.450 -1463.019663 -1471.704388 -1480.001312 -1362.660894 20954 gdb_20955 CCOc1conn1 7.61238 1.161690 1.020760 3.0915 60.66 -0.2410 -0.0393 0.2018 1100.4780 0.106315 -415.826098 -415.818689 -415.817745 -415.858780 25.843 -1343.177994 -1350.971029 -1358.675584 -1249.428150 20955 gdb_20956 CCOc1ncno1 7.66584 1.222760 1.068690 2.6404 59.89 -0.2619 -0.0044 0.2575 1065.0929 0.107579 -415.858760 -415.851502 -415.850558 -415.891113 25.181 -1363.673693 -1371.561482 -1379.266037 -1269.717398 20956 gdb_20957 CCOc1cc[nH]n1 7.30752 1.170370 1.021660 1.6119 67.50 -0.2139 0.0315 0.2454 1132.9023 0.131812 -379.940701 -379.933023 -379.932079 -379.973158 27.788 -1551.425641 -1560.827609 -1569.718156 -1444.419669 20957 gdb_20958 CCOc1nc[nH]n1 7.54982 1.200310 1.049230 2.8188 63.13 -0.2327 0.0143 0.2469 1094.3149 0.120644 -396.004563 -395.997173 -395.996228 -396.036803 26.257 -1442.895450 -1451.588959 -1459.885883 -1342.130682 20958 gdb_20959 CCOc1cn[nH]n1 7.66499 1.163600 1.023160 1.4479 63.41 -0.2312 0.0026 0.2338 1113.1949 0.120431 -395.980664 -395.973179 -395.972235 -396.013071 26.446 -1427.898612 -1436.532508 -1444.830060 -1327.238638 20959 gdb_20960 CCOc1n[nH]nn1 7.80965 1.199470 1.053470 0.5683 59.72 -0.2551 -0.0253 0.2299 1073.9789 0.108519 -412.021118 -412.013871 -412.012926 -412.053438 25.172 -1304.679690 -1312.573753 -1320.277681 -1210.342497 20960 gdb_20961 CCOc1ccon1 7.43886 1.166160 1.020990 1.7452 63.79 -0.2492 0.0002 0.2494 1118.2572 0.118981 -399.791933 -399.784560 -399.783616 -399.824189 26.414 -1470.343321 -1479.048126 -1487.345677 -1369.948783 20961 gdb_20962 CCOc1ncon1 7.71034 1.193250 1.046870 0.5886 59.43 -0.2652 -0.0184 0.2468 1081.3626 0.107674 -415.857234 -415.850054 -415.849110 -415.889381 25.099 -1362.716115 -1370.652848 -1378.357404 -1268.630553 20962 gdb_20963 CCOc1cnon1 7.70138 1.155990 1.017930 3.6027 60.10 -0.2674 -0.0370 0.2304 1103.7538 0.106832 -415.814350 -415.807084 -415.806140 -415.846600 25.526 -1335.806019 -1343.688787 -1351.393342 -1241.785090 20963 gdb_20964 CCOc1nnon1 7.86992 1.183830 1.042490 3.6544 56.50 -0.2853 -0.0666 0.2187 1069.2022 0.094548 -431.858137 -431.850973 -431.850029 -431.890334 24.749 -1214.678584 -1221.736178 -1228.847737 -1127.001771 20964 gdb_20965 CN(C)c1ccn[nH]1 4.61394 1.612730 1.221960 3.7515 71.58 -0.1898 0.0445 0.2344 978.6189 0.143794 -360.049379 -360.041328 -360.040384 -360.082060 29.113 -1607.351126 -1617.407585 -1626.891129 -1493.748151 20965 gdb_20966 CN(C)c1ccno1 4.67149 1.642090 1.239730 4.0003 69.23 -0.2023 0.0159 0.2182 956.7585 0.130731 -379.909227 -379.901318 -379.900374 -379.941773 28.041 -1531.675423 -1540.932436 -1549.822983 -1424.725299 20966 gdb_20967 CN(C)c1cnn[nH]1 4.71438 1.608830 1.227090 5.9136 67.90 -0.2059 0.0188 0.2247 958.9268 0.131681 -376.085535 -376.077654 -376.076710 -376.118110 28.092 -1481.435170 -1490.709125 -1499.599673 -1374.143054 20967 gdb_20968 CN(C)c1cnno1 4.77286 1.623860 1.233860 5.4138 66.33 -0.2172 -0.0120 0.2052 942.4512 0.117832 -395.953047 -395.944960 -395.944016 -395.985752 28.041 -1410.568696 -1418.824832 -1427.122383 -1310.095720 20968 gdb_20969 CN(C)c1c[nH]nc1 4.63578 1.565660 1.200370 2.4908 71.20 -0.1839 0.0308 0.2147 991.0561 0.143890 -360.045040 -360.037111 -360.036167 -360.077624 28.972 -1604.628364 -1614.761380 -1624.244923 -1490.964522 20969 gdb_20970 CN(C)c1c[nH]nn1 4.71304 1.625270 1.236930 3.9650 68.08 -0.1945 0.0068 0.2013 955.7380 0.131723 -376.088443 -376.080629 -376.079685 -376.120788 28.035 -1483.259966 -1492.575965 -1501.466512 -1375.823523 20970 gdb_20971 CN(C)c1cnoc1 4.66699 1.554570 1.201420 4.0098 67.33 -0.2046 -0.0032 0.2015 977.9323 0.130843 -379.895588 -379.887898 -379.886954 -379.927964 27.762 -1523.116828 -1532.511265 -1541.401812 -1416.060027 20971 gdb_20972 CN(C)c1conn1 4.72123 1.616930 1.236470 4.2686 64.38 -0.2125 -0.0313 0.1813 943.0334 0.118383 -395.942722 -395.935057 -395.934113 -395.974971 27.208 -1404.089666 -1412.610610 -1420.908162 -1303.330545 20972 gdb_20973 CN(C)c1[nH]ncn1 4.70891 1.667800 1.256410 4.0191 67.33 -0.2068 0.0365 0.2434 944.4716 0.132476 -376.120200 -376.112264 -376.111320 -376.152664 27.918 -1503.187769 -1512.427212 -1521.317759 -1395.826000 20973 gdb_20974 CN(C)c1ncno1 4.77636 1.690960 1.270050 3.4634 64.74 -0.2242 0.0095 0.2337 925.4039 0.119490 -395.981323 -395.973450 -395.972505 -396.014182 26.823 -1428.312140 -1436.702563 -1444.999487 -1327.935801 20974 gdb_20975 CN(C)c1cc[nH]n1 4.60546 1.627810 1.229910 1.3883 71.68 -0.1834 0.0355 0.2189 975.9484 0.143754 -360.053276 -360.045254 -360.044309 -360.085775 29.174 -1609.796528 -1619.871185 -1629.354101 -1496.079347 20975 gdb_20976 CN(C)c1nc[nH]n1 4.69812 1.683100 1.265820 1.5492 67.71 -0.1939 0.0213 0.2152 941.2143 0.132438 -376.121175 -376.113298 -376.112354 -376.153567 27.863 -1503.799591 -1513.076056 -1521.966604 -1396.392640 20976 gdb_20977 CN(C)c1cn[nH]n1 4.71698 1.628290 1.236810 1.4022 67.52 -0.1988 0.0079 0.2067 954.8190 0.132413 -376.094967 -376.087127 -376.086182 -376.127380 27.846 -1487.353835 -1496.653518 -1505.543438 -1379.960062 20977 gdb_20978 CN(C)c1n[nH]nn1 4.80081 1.681110 1.270100 2.1974 64.06 -0.2131 -0.0151 0.1980 922.9143 0.120299 -392.139519 -392.131751 -392.130806 -392.171973 26.856 -1366.706444 -1375.162128 -1383.459052 -1265.715773 20978 gdb_20979 CN(C)c1ccon1 4.66086 1.615980 1.227240 3.1674 67.86 -0.2103 0.0059 0.2162 963.5201 0.130895 -379.905844 -379.898057 -379.897113 -379.938211 27.887 -1529.552560 -1538.886129 -1547.776676 -1422.490112 20979 gdb_20980 CN(C)c1ncon1 4.75371 1.669020 1.260570 1.7870 63.93 -0.2192 -0.0092 0.2100 929.9180 0.119567 -395.975536 -395.967858 -395.966914 -396.007824 26.716 -1424.680746 -1433.193533 -1441.491084 -1323.946099 20980 gdb_20981 CN(C)c1cnon1 4.72715 1.613160 1.229350 4.6825 64.09 -0.2265 -0.0298 0.1967 946.4699 0.118823 -395.929793 -395.922104 -395.921160 -395.962168 26.974 -1395.976602 -1404.482486 -1412.780038 -1295.296548 20981 gdb_20982 CN(C)c1nnon1 4.79243 1.668890 1.262920 4.0017 60.80 -0.2371 -0.0563 0.1809 914.1446 0.106569 -411.977781 -411.970110 -411.969166 -412.010183 26.273 -1277.485332 -1285.113332 -1292.817887 -1183.199595 20982 gdb_20983 CN1C(=N)NN=C1O 3.45789 2.219420 1.365470 1.8445 60.44 -0.1929 0.0478 0.2407 843.6322 0.108578 -412.053580 -412.045889 -412.044945 -412.086065 27.650 -1325.049887 -1332.665336 -1340.369892 -1230.816233 20983 gdb_20984 CN1C(=N)ON=C1C 3.44412 2.153670 1.347550 3.9791 64.44 -0.2173 0.0106 0.2279 881.2511 0.118650 -395.986176 -395.978214 -395.977269 -396.018936 28.031 -1431.357442 -1439.692016 -1447.988940 -1330.918979 20984 gdb_20985 CN1C(=N)ON=C1N 3.47223 2.214380 1.367020 4.4641 60.97 -0.2110 0.0308 0.2418 847.8501 0.108159 -412.035860 -412.028211 -412.027267 -412.067924 27.565 -1313.930427 -1321.572232 -1329.276788 -1219.432592 20985 gdb_20986 CN1C(=N)ON=C1O 3.48558 2.238610 1.374910 3.2592 57.05 -0.2197 0.0313 0.2510 826.9604 0.095792 -431.914112 -431.906662 -431.905718 -431.946519 26.324 -1249.803400 -1256.681526 -1263.793086 -1162.258365 20986 gdb_20987 Cc1n[nH]c(=O)n1C 3.45269 2.139120 1.343090 3.2014 62.95 -0.2155 0.0239 0.2394 878.6745 0.119787 -396.036706 -396.028802 -396.027858 -396.068861 27.998 -1463.065471 -1471.436441 -1479.733993 -1362.247365 20987 gdb_20988 Cn1c(n[nH]c1=O)N 3.48322 2.194210 1.361190 3.8274 59.35 -0.2036 0.0433 0.2468 845.8876 0.109007 -412.085785 -412.078005 -412.077061 -412.117755 27.746 -1345.258814 -1352.818415 -1360.522971 -1250.701993 20988 gdb_20989 Cn1c(=O)[nH]nc1O 3.49844 2.216930 1.368750 2.9752 55.34 -0.2130 0.0444 0.2574 824.9292 0.096555 -431.965155 -431.957552 -431.956608 -431.997223 26.611 -1281.833342 -1288.615459 -1295.727019 -1194.075581 20989 gdb_20990 Cc1noc(=O)n1C 3.46801 2.162020 1.354480 5.7322 59.21 -0.2478 0.0016 0.2494 861.8020 0.106980 -415.893213 -415.885614 -415.884670 -415.925200 26.680 -1385.293261 -1392.967069 -1400.671624 -1291.107298 20990 gdb_20991 Cn1c(noc1=O)N 3.49594 2.223330 1.374010 6.2240 55.78 -0.2356 0.0219 0.2576 828.4924 0.096372 -431.942991 -431.935641 -431.934697 -431.974593 26.273 -1267.925233 -1274.866110 -1281.977669 -1179.875052 20991 gdb_20992 Cc1nnc(n1C)C 3.45797 2.028280 1.309940 5.7921 70.68 -0.2353 0.0267 0.2620 939.8263 0.142073 -360.080645 -360.072037 -360.071093 -360.115082 29.767 -1626.970822 -1636.677759 -1646.161302 -1514.469754 20992 gdb_20993 Cn1c(nnc1N)N 3.52507 2.117350 1.344120 5.1772 63.55 -0.2019 0.0460 0.2479 874.8586 0.121142 -392.178125 -392.170211 -392.169267 -392.210016 28.777 -1390.932057 -1399.296124 -1407.593676 -1289.588098 20993 gdb_20994 Cn1c(nnc1O)O 3.55375 2.171640 1.359510 3.4588 55.05 -0.2159 0.0546 0.2706 830.6612 0.096215 -431.938783 -431.931235 -431.930291 -431.971179 26.690 -1265.284675 -1272.101305 -1279.212865 -1177.732737 20994 gdb_20995 Cc1cn(nc1C)C 3.55701 1.734810 1.192210 1.9389 76.23 -0.2185 0.0329 0.2513 1036.7162 0.153693 -344.023101 -344.014236 -344.013292 -344.056965 30.907 -1739.465616 -1749.900463 -1759.977002 -1620.227610 20995 gdb_20996 Cc1cn(nc1N)C 3.66324 1.751070 1.204690 1.7450 73.10 -0.1913 0.0386 0.2299 1004.6071 0.143092 -360.071531 -360.062899 -360.061955 -360.105233 30.553 -1621.251705 -1630.943582 -1640.427125 -1508.289418 20996 gdb_20997 Cc1cn(nc1O)C 3.69256 1.761130 1.210420 2.0801 68.82 -0.2059 0.0326 0.2385 983.3664 0.130817 -379.951885 -379.943539 -379.942595 -379.985428 29.312 -1558.443702 -1567.426493 -1576.317041 -1452.119204 20997 gdb_20998 Cn1cc(cn1)C#C 7.07747 1.292500 1.100530 2.5087 74.63 -0.2218 0.0033 0.2250 1030.9836 0.107672 -341.577282 -341.569734 -341.568790 -341.609956 26.996 -1460.395421 -1468.102486 -1475.807042 -1367.152603 20998 gdb_20999 Cn1cc(cn1)C#N 7.04793 1.301210 1.106080 5.3067 68.17 -0.2590 -0.0190 0.2400 1001.9556 0.097678 -357.683842 -357.676739 -357.675795 -357.716136 24.646 -1378.658608 -1385.755735 -1392.867295 -1291.554712 20999 gdb_21000 Cn1cc(cn1)C=O 7.22081 1.263520 1.082690 5.1290 68.21 -0.2462 -0.0379 0.2084 1033.7665 0.108261 -378.756700 -378.749344 -378.748400 -378.789140 25.399 -1436.305978 -1444.132897 -1451.837453 -1342.660300 21000 gdb_21001 Cn1cc(nn1)C=O 7.61860 1.280720 1.104100 7.0602 64.26 -0.2545 -0.0515 0.2030 1007.0019 0.095805 -394.787466 -394.780251 -394.779306 -394.819572 24.639 -1307.007748 -1314.033966 -1321.144898 -1219.529856 21001 gdb_21002 Cn1cc(cn1)CO 5.06412 1.302170 1.080560 1.7893 68.05 -0.2330 0.0174 0.2505 1078.4938 0.131728 -379.934975 -379.926883 -379.925938 -379.968824 28.092 -1547.832525 -1556.974703 -1565.864623 -1441.700045 21002 gdb_21003 Cn1cc(nn1)CO 5.25900 1.362970 1.097380 3.3277 64.13 -0.2421 0.0070 0.2491 1043.0210 0.119256 -395.973293 -395.965240 -395.964295 -396.007053 27.439 -1423.273243 -1431.550714 -1439.847638 -1323.462289 21003 gdb_21004 Cc1c(cn(n1)C)N 3.65214 1.750690 1.203550 2.3548 73.26 -0.1871 0.0346 0.2218 1004.2950 0.142765 -360.065950 -360.057247 -360.056302 -360.099296 30.800 -1617.749577 -1627.396901 -1636.879817 -1504.563897 21004 gdb_21005 Cn1cc(c(n1)N)N 3.79687 1.759320 1.217540 1.8522 69.84 -0.1776 0.0398 0.2174 971.8545 0.132363 -376.114120 -376.105703 -376.104759 -376.147079 30.193 -1499.372515 -1508.310125 -1517.200673 -1392.321362 21005 gdb_21006 Cn1cc(c(n1)O)N 3.80580 1.773170 1.222130 1.8269 65.52 -0.1839 0.0323 0.2161 951.0830 0.119805 -395.993313 -395.985072 -395.984128 -396.026112 29.310 -1435.835973 -1443.995473 -1452.293024 -1335.421983 21006 gdb_21007 Cn1cc(nn1)C#C 7.54065 1.310960 1.124780 4.6166 70.74 -0.2382 -0.0122 0.2260 1001.6044 0.095603 -357.611831 -357.604548 -357.603604 -357.643666 25.952 -1333.471058 -1340.455233 -1347.566792 -1246.079134 21007 gdb_21008 Cn1cc(nn1)C#N 7.49932 1.319240 1.129950 6.9384 64.34 -0.2779 -0.0359 0.2420 973.7785 0.085311 -373.715586 -373.708666 -373.707722 -373.747310 23.817 -1249.974083 -1256.296863 -1262.815427 -1168.889880 21008 gdb_21009 Cc1c(cn(n1)C)O 3.66254 1.761180 1.207590 0.4839 68.93 -0.2024 0.0289 0.2312 983.0556 0.130173 -379.943101 -379.934561 -379.933617 -379.976450 29.830 -1552.931663 -1561.792717 -1570.683265 -1446.485429 21009 gdb_21010 CN1C=CC(=N)N=N1 5.63867 1.651150 1.287600 5.4332 72.05 -0.2191 -0.0531 0.1660 903.0969 0.108371 -374.874846 -374.867753 -374.866809 -374.906598 25.605 -1349.568546 -1357.559873 -1365.264429 -1255.130952 21010 gdb_21011 Cn1ccc(n1)C#C 6.35448 1.369960 1.135100 2.9346 74.71 -0.2260 -0.0039 0.2221 1006.8475 0.107555 -341.575420 -341.567912 -341.566967 -341.607980 26.977 -1459.226999 -1466.959165 -1474.663093 -1365.912645 21011 gdb_21012 Cn1ccc(n1)C#N 6.34716 1.378790 1.140950 6.7239 68.17 -0.2634 -0.0274 0.2360 978.8028 0.097455 -357.681000 -357.673914 -357.672970 -357.713182 24.731 -1376.875228 -1383.983022 -1391.094582 -1289.701050 21012 gdb_21013 Cn1ccc(=O)cn1 5.68056 1.589710 1.252130 5.7605 69.31 -0.2233 -0.0383 0.1850 916.5183 0.108806 -378.746833 -378.739833 -378.738889 -378.778792 25.185 -1430.114346 -1438.164659 -1445.869215 -1336.166836 21013 gdb_21014 Cn1ccc(=O)nn1 5.71281 1.644960 1.287640 7.2140 65.36 -0.2308 -0.0606 0.1702 884.5875 0.095927 -394.770412 -394.763469 -394.762525 -394.802076 24.756 -1296.306210 -1303.503110 -1310.614670 -1208.550959 21014 gdb_21015 Cn1ccc(n1)C=O 5.11673 1.458510 1.143270 5.5106 68.09 -0.2445 -0.0443 0.2001 989.7454 0.107951 -378.752279 -378.744929 -378.743984 -378.784751 25.517 -1433.531760 -1441.362445 -1449.066373 -1339.906163 21015 gdb_21016 Cn1ccc(n1)CO 6.08006 1.262440 1.084540 1.3965 68.51 -0.2303 0.0253 0.2556 1078.7881 0.131266 -379.935272 -379.927087 -379.926142 -379.969173 28.365 -1548.018895 -1557.102715 -1565.992635 -1441.919046 21016 gdb_21017 CN1C=NC(=N)C=N1 5.73351 1.650520 1.292030 4.7907 70.83 -0.2239 -0.0447 0.1791 899.9101 0.109531 -374.907634 -374.900655 -374.899711 -374.939278 25.036 -1370.143311 -1378.206174 -1385.910730 -1275.637946 21017 gdb_21018 CN1C=NC(=N)N=N1 5.57868 1.724370 1.359880 5.5643 66.50 -0.2469 -0.0702 0.1766 859.0839 0.096409 -390.927246 -390.920226 -390.919282 -390.959358 24.623 -1233.845846 -1240.993801 -1248.105361 -1146.011529 21018 gdb_21019 Cn1cnc(n1)C#C 6.78549 1.386140 1.159440 3.4406 69.86 -0.2417 -0.0163 0.2254 977.5849 0.096283 -357.635080 -357.627876 -357.626931 -357.666730 25.658 -1348.060014 -1355.093763 -1362.204695 -1260.552002 21019 gdb_21020 Cn1cnc(n1)C#N 6.77366 1.394800 1.165150 7.2668 63.49 -0.2813 -0.0417 0.2396 950.4502 0.086018 -373.738124 -373.731296 -373.730352 -373.769613 23.522 -1264.116880 -1270.497392 -1277.015956 -1182.885213 21020 gdb_21021 Cn1cnc(=O)cn1 5.81535 1.645020 1.292750 6.1985 64.29 -0.2391 -0.0572 0.1819 880.8038 0.097149 -394.802875 -394.796056 -394.795112 -394.834434 24.128 -1316.677034 -1323.951746 -1331.063306 -1228.855895 21021 gdb_21022 Cn1cnc(=O)nn1 5.61804 1.723890 1.365620 7.0760 60.16 -0.2469 -0.0792 0.1677 839.7479 0.084041 -410.824350 -410.817494 -410.816550 -410.856159 23.780 -1181.548619 -1187.910933 -1194.429496 -1100.261730 21022 gdb_21023 Cn1cnc(n1)C=O 7.07630 1.338470 1.133640 6.2485 63.34 -0.2541 -0.0543 0.1998 985.2026 0.096669 -394.813255 -394.806138 -394.805194 -394.845186 24.289 -1323.190578 -1330.278292 -1337.389851 -1235.602872 21023 gdb_21024 Cn1cnc(n1)CO 6.57941 1.291130 1.113910 4.6057 63.38 -0.2536 0.0030 0.2566 1038.9481 0.120426 -396.002115 -395.994361 -395.993417 -396.035032 26.837 -1441.359308 -1449.824404 -1458.121956 -1341.019363 21024 gdb_21025 Cn1cnn(c1=O)C 3.72369 2.083390 1.358940 2.4152 63.82 -0.2152 0.0143 0.2295 879.7867 0.120015 -396.026159 -396.018278 -396.017334 -396.058669 27.193 -1456.447134 -1464.832537 -1473.130088 -1355.851794 21025 gdb_21026 Cc1c(nn(n1)C)C 3.51880 1.820110 1.227370 0.1515 72.28 -0.2340 0.0099 0.2440 1000.8900 0.142050 -360.070575 -360.061801 -360.060857 -360.104801 29.768 -1620.651807 -1630.254577 -1639.738120 -1508.018334 21026 gdb_21027 Cc1c(nn(n1)C)N 3.61193 1.840920 1.240620 1.2120 69.40 -0.2043 0.0145 0.2188 968.5434 0.131439 -376.117896 -376.109409 -376.108465 -376.151773 29.457 -1501.741989 -1510.635674 -1519.526221 -1395.266889 21027 gdb_21028 Cc1c(nn(n1)C)O 3.63624 1.851860 1.246110 1.1053 65.21 -0.2201 0.0077 0.2278 947.5814 0.119087 -395.996660 -395.988429 -395.987485 -396.031189 28.217 -1437.936246 -1446.102021 -1454.399572 -1338.607846 21028 gdb_21029 Cc1cc(n(n1)C)C 3.81670 1.696300 1.200770 2.3028 76.12 -0.2232 0.0341 0.2572 1031.0906 0.153675 -344.025219 -344.016394 -344.015449 -344.058995 30.869 -1740.794680 -1751.254627 -1761.330539 -1621.501454 21029 gdb_21030 Cc1cc(n(n1)C)N 3.90305 1.716950 1.213580 3.0211 72.62 -0.2013 0.0439 0.2452 998.6029 0.142988 -360.071111 -360.062541 -360.061596 -360.104130 30.620 -1620.988151 -1630.718933 -1640.201849 -1507.597275 21030 gdb_21031 Cc1cc(n(n1)C)O 3.94270 1.727200 1.219450 2.5192 68.36 -0.2109 0.0449 0.2557 976.4975 0.130358 -379.949604 -379.941133 -379.940189 -379.983044 29.724 -1557.012354 -1565.916707 -1574.807254 -1450.623223 21031 gdb_21032 Cc1nc(n(n1)C)C 3.74914 1.786860 1.238170 2.8923 71.47 -0.2385 0.0187 0.2572 993.7005 0.142340 -360.092552 -360.083851 -360.082907 -360.126775 29.694 -1634.442572 -1644.091150 -1653.574694 -1521.807216 21032 gdb_21033 Cc1nc(n(n1)C)N 3.86939 1.807530 1.253870 3.2202 67.87 -0.2168 0.0347 0.2515 960.3693 0.131901 -376.142836 -376.134573 -376.133629 -376.175487 29.304 -1517.392063 -1526.426310 -1535.316858 -1410.147637 21033 gdb_21034 Cc1nc(n(n1)C)O 3.91161 1.819280 1.261340 1.8818 63.71 -0.2300 0.0336 0.2636 938.5634 0.119609 -396.023521 -396.015516 -396.014571 -396.056208 28.052 -1454.791765 -1463.099357 -1471.396281 -1354.307494 21034 gdb_21035 Cc1[nH]c(=O)n(n1)C 3.94623 1.803840 1.257520 3.0660 64.55 -0.2123 0.0221 0.2345 939.5422 0.119694 -396.038338 -396.030432 -396.029488 -396.070629 27.979 -1464.089566 -1472.459281 -1480.756833 -1363.356801 21035 gdb_21036 CN1N=C(C)OC1=N 3.92391 1.847230 1.276090 2.1484 66.20 -0.2046 0.0119 0.2165 933.8293 0.118630 -396.003053 -395.994976 -395.994032 -396.036209 28.073 -1441.947911 -1450.210322 -1458.507874 -1341.757942 21036 gdb_21037 Cc1nn(c(=O)o1)C 3.97687 1.852990 1.284410 2.9418 60.80 -0.2342 0.0052 0.2394 913.4931 0.107143 -415.912530 -415.904876 -415.903932 -415.944688 26.637 -1397.414852 -1405.054147 -1412.758702 -1303.336193 21037 gdb_21038 Cn1nc(c(n1)N)N 3.73046 1.855540 1.255540 0.5994 66.25 -0.1901 0.0173 0.2075 935.8559 0.120995 -392.164549 -392.156433 -392.155489 -392.197061 28.943 -1382.412995 -1390.650305 -1398.947857 -1281.458719 21038 gdb_21039 Cn1nc(c(n1)O)N 3.73734 1.873330 1.261020 1.1035 62.18 -0.1953 0.0118 0.2072 914.5018 0.108357 -412.042003 -412.034119 -412.033175 -412.074171 28.153 -1317.785215 -1325.279555 -1332.984111 -1223.352641 21039 gdb_21040 Cc1cc(nn1C)N 3.82070 1.733400 1.212860 2.0751 72.78 -0.1909 0.0362 0.2271 993.9488 0.143166 -360.073135 -360.064632 -360.063688 -360.106147 30.555 -1622.258230 -1632.031055 -1641.514598 -1508.862961 21040 gdb_21041 Cn1c(cc(n1)N)N 3.92730 1.750930 1.225690 2.3841 69.11 -0.1852 0.0490 0.2342 961.7164 0.132479 -376.119400 -376.111158 -376.110214 -376.151701 30.279 -1502.685762 -1511.733187 -1520.623734 -1395.221708 21041 gdb_21042 Cn1c(cc(n1)N)O 3.96724 1.762230 1.231840 2.3926 64.91 -0.1908 0.0533 0.2441 939.6351 0.119790 -395.998216 -395.990033 -395.989089 -396.031067 29.419 -1438.912650 -1447.108545 -1455.406097 -1338.531290 21042 gdb_21043 Cc1nc(nn1C)N 3.78522 1.827770 1.253500 2.4033 68.10 -0.2025 0.0239 0.2265 955.4207 0.131990 -376.143548 -376.135287 -376.134343 -376.176380 29.332 -1517.838849 -1526.874352 -1535.764899 -1410.708003 21043 gdb_21044 Cn1c(nc(n1)N)N 3.89545 1.850900 1.269160 3.0786 64.39 -0.1930 0.0408 0.2337 922.6811 0.121460 -392.193782 -392.185863 -392.184919 -392.225764 28.950 -1400.756965 -1409.117895 -1417.415447 -1299.470110 21044 gdb_21045 Cn1c(nc(n1)N)O 3.94711 1.861940 1.276960 1.5850 60.25 -0.2011 0.0447 0.2458 900.8664 0.109142 -412.074637 -412.066984 -412.066039 -412.106534 27.733 -1338.263344 -1345.902639 -1353.606566 -1243.660715 21045 gdb_21046 Cn1c(=O)[nH]c(n1)N 3.97938 1.840900 1.271840 3.7177 60.80 -0.2006 0.0402 0.2408 903.3857 0.109025 -412.086545 -412.078888 -412.077944 -412.118412 27.638 -1345.735721 -1353.372506 -1361.077061 -1251.114267 21046 gdb_21047 CN1N=C(N)OC1=N 3.95500 1.892790 1.292920 3.1346 62.22 -0.1917 0.0375 0.2292 896.4376 0.107964 -412.052187 -412.044376 -412.043432 -412.084738 27.832 -1324.175767 -1331.715915 -1339.420471 -1229.983528 21047 gdb_21048 Cn1c(=O)oc(n1)N 4.00822 1.898630 1.300550 3.5893 57.02 -0.2145 0.0328 0.2473 876.4981 0.096466 -431.962793 -431.955386 -431.954442 -431.994507 26.433 -1280.351166 -1287.256275 -1294.367834 -1192.371266 21048 gdb_21049 Cn1nc(c(n1)O)O 3.70845 1.895480 1.265520 1.8303 57.90 -0.2098 0.0044 0.2142 894.3614 0.095968 -431.918010 -431.910449 -431.909505 -431.949929 26.919 -1252.249430 -1259.057903 -1266.169462 -1164.398170 21049 gdb_21050 Cc1cc(nn1C)O 3.83874 1.744210 1.217870 2.5897 68.23 -0.2081 0.0295 0.2376 969.1429 0.130890 -379.953492 -379.945313 -379.944369 -379.986340 29.264 -1559.452109 -1568.539694 -1577.430242 -1452.691493 21050 gdb_21051 Cn1c(cc(n1)O)N 3.95041 1.761660 1.231120 2.9791 64.60 -0.1994 0.0426 0.2420 936.8626 0.120220 -396.000048 -395.992147 -395.991203 -396.032083 28.988 -1440.062246 -1448.435099 -1456.732651 -1339.168839 21051 gdb_21052 Cn1c(cc(n1)O)O 3.99142 1.773120 1.237310 2.1136 60.45 -0.2063 0.0472 0.2535 914.8855 0.107563 -415.878834 -415.871012 -415.870068 -415.911347 28.083 -1376.270309 -1383.804182 -1391.508738 -1282.414415 21052 gdb_21053 Cc1nc(nn1C)O 3.80689 1.837050 1.258670 3.5389 63.55 -0.2237 0.0153 0.2390 932.0794 0.119746 -396.021362 -396.013430 -396.012486 -396.053951 27.934 -1453.436973 -1461.790373 -1470.087925 -1352.891206 21053 gdb_21054 Cn1c(nc(n1)O)N 3.92024 1.860280 1.274320 4.1262 59.85 -0.2090 0.0335 0.2425 899.4540 0.109119 -412.071645 -412.064014 -412.063070 -412.103444 27.647 -1336.385837 -1344.038937 -1351.743492 -1241.721712 21054 gdb_21055 Cn1c(nc(n1)O)O 3.97390 1.870590 1.282180 3.0737 55.79 -0.2195 0.0367 0.2562 877.8936 0.096799 -431.951867 -431.944498 -431.943554 -431.983605 26.411 -1273.495003 -1280.423957 -1287.535516 -1185.530163 21055 gdb_21056 CN1N=C(O)NC1=N 3.97680 1.842730 1.269350 2.8419 61.36 -0.1833 0.0498 0.2331 900.2940 0.107871 -412.052776 -412.044836 -412.043892 -412.085696 28.174 -1324.545370 -1332.004569 -1339.709125 -1230.584682 21056 gdb_21057 Cn1c(=O)[nH]c(n1)O 4.00322 1.854100 1.277440 2.9399 56.25 -0.2097 0.0433 0.2529 879.4945 0.096650 -431.965751 -431.958389 -431.957445 -431.997425 26.425 -1282.207337 -1289.140684 -1296.252244 -1194.202338 21057 gdb_21058 CN1N=C(O)OC1=N 3.97008 1.900100 1.295610 1.9071 57.61 -0.2030 0.0348 0.2378 875.2991 0.095160 -431.925708 -431.917964 -431.917019 -431.958707 26.856 -1257.079995 -1263.773633 -1270.884565 -1169.906444 21058 gdb_21059 Cn1c(=O)oc(n1)O 4.02515 1.905740 1.304060 1.4168 52.55 -0.2300 0.0281 0.2581 855.2441 0.083887 -451.836251 -451.829047 -451.828103 -451.867863 25.269 -1213.215860 -1219.359801 -1225.878365 -1131.909519 21059 gdb_21060 CN1N=CC(=N)C=N1 5.74839 1.639410 1.286390 2.8809 73.01 -0.2180 -0.0428 0.1753 903.8029 0.108867 -374.879249 -374.872196 -374.871252 -374.911054 25.304 -1352.331468 -1360.347896 -1368.052451 -1257.927132 21060 gdb_21061 CN1N=CC(=N)N=N1 5.76600 1.701280 1.324670 3.4473 68.46 -0.2394 -0.0699 0.1695 870.1100 0.096296 -390.905004 -390.897980 -390.897036 -390.937067 24.686 -1219.888791 -1227.034236 -1234.145796 -1132.023726 21061 gdb_21062 Cn1ncc(n1)C#C 6.87272 1.366800 1.148460 0.8899 70.72 -0.2411 -0.0213 0.2197 983.6159 0.096127 -357.618643 -357.611336 -357.610392 -357.651034 25.686 -1337.745649 -1344.714764 -1351.826323 -1250.702621 21062 gdb_21063 Cn1ncc(n1)C#N 6.86383 1.374770 1.153770 4.7328 64.38 -0.2799 -0.0450 0.2349 956.2069 0.085874 -373.722055 -373.715124 -373.714180 -373.754440 23.524 -1254.033438 -1260.349316 -1266.867880 -1173.364019 21063 gdb_21064 Cn1ncc(=O)cn1 5.81337 1.637510 1.288310 4.1472 66.23 -0.2333 -0.0549 0.1784 883.3039 0.096606 -394.775415 -394.768511 -394.767567 -394.807406 24.361 -1299.445637 -1306.667011 -1313.778570 -1211.895582 21064 gdb_21065 Cn1ncc(=O)nn1 5.85347 1.694700 1.325230 5.3236 61.89 -0.2392 -0.0802 0.1590 851.6899 0.083936 -410.797815 -410.790998 -410.790053 -410.829531 23.800 -1164.897667 -1171.284454 -1177.802390 -1083.552421 21065 gdb_21066 Cc1cnn(c1C)C 3.31659 1.984620 1.271200 2.5691 75.41 -0.2177 0.0295 0.2472 976.4578 0.153740 -344.021749 -344.012816 -344.011872 -344.056142 30.746 -1738.617223 -1749.009400 -1759.085940 -1619.711171 21066 gdb_21067 Cc1cnn(c1N)C 3.42530 1.999160 1.286650 3.1740 72.10 -0.1997 0.0395 0.2392 948.0914 0.143204 -360.067610 -360.059041 -360.058097 -360.100650 30.400 -1618.791242 -1628.522652 -1638.006195 -1505.413544 21067 gdb_21068 Cc1cnn(c1O)C 3.49515 2.002520 1.293900 2.7101 67.98 -0.2070 0.0414 0.2485 929.1211 0.130397 -379.945764 -379.937171 -379.936226 -379.979517 29.593 -1554.602719 -1563.430516 -1572.320436 -1448.409999 21068 gdb_21069 Cn1ncc(n1)C=O 5.49261 1.447370 1.153880 3.3210 64.00 -0.2572 -0.0584 0.1988 968.2159 0.096435 -394.794413 -394.787183 -394.786239 -394.827530 24.288 -1311.367053 -1318.383859 -1325.495418 -1224.523573 21069 gdb_21070 Cn1ncc(n1)CO 6.59021 1.271210 1.092560 1.5331 64.42 -0.2450 0.0018 0.2468 1053.5855 0.119792 -395.979081 -395.971032 -395.970088 -396.013127 27.140 -1426.905265 -1435.185247 -1443.482798 -1327.273779 21070 gdb_21071 Cc1c(cnn1C)N 3.34162 2.017720 1.283220 2.0682 72.02 -0.1955 0.0320 0.2274 945.0853 0.143088 -360.064595 -360.055961 -360.055016 -360.097834 30.426 -1616.899303 -1626.589924 -1636.072840 -1503.646478 21071 gdb_21072 Cn1c(c(cn1)N)N 3.45952 2.028300 1.301260 2.1780 68.14 -0.1966 0.0417 0.2382 916.5246 0.132743 -376.111632 -376.103418 -376.102474 -376.143998 29.775 -1497.811272 -1506.876267 -1515.766815 -1390.388007 21072 gdb_21073 Cn1c(c(cn1)N)O 3.53071 2.039690 1.312620 1.9678 64.03 -0.2063 0.0406 0.2470 895.4920 0.120456 -395.991314 -395.983351 -395.982407 -396.024078 28.483 -1434.581583 -1442.915530 -1451.213081 -1334.145630 21073 gdb_21074 Cc1c(cnn1C)O 3.35379 2.038720 1.288450 1.1842 68.13 -0.2006 0.0291 0.2297 922.2693 0.130406 -379.942671 -379.934189 -379.933244 -379.975805 29.641 -1552.661834 -1561.559284 -1570.449204 -1446.080685 21074 gdb_21075 Cn1c(c(cn1)O)N 3.45609 2.050210 1.303830 1.7996 64.51 -0.1942 0.0339 0.2281 894.7797 0.119687 -395.987428 -395.979111 -395.978167 -396.020140 29.304 -1432.143083 -1440.254892 -1448.552443 -1331.674499 21075 gdb_21076 Cn1c(c(cn1)O)O 3.53499 2.051700 1.312480 2.1221 60.32 -0.2029 0.0367 0.2396 875.3000 0.107121 -415.864761 -415.856681 -415.855737 -415.897891 28.273 -1367.439375 -1374.811351 -1382.515906 -1273.970654 21076 gdb_21077 Cn1c(ccn1)C#C 3.82730 1.955020 1.304770 1.7857 74.06 -0.2303 -0.0187 0.2116 886.0384 0.107775 -341.577478 -341.570001 -341.569057 -341.609949 26.826 -1460.518412 -1468.270031 -1475.974587 -1367.148211 21077 gdb_21078 Cn1c(ccn1)C#N 3.81300 1.982400 1.315240 2.1342 67.85 -0.2650 -0.0428 0.2222 860.3195 0.097594 -357.680866 -357.673781 -357.672837 -357.713091 24.619 -1376.791142 -1383.899563 -1391.011123 -1289.643947 21078 gdb_21079 Cn1c(ccn1)C=O 3.56894 1.925060 1.260520 2.3864 67.89 -0.2602 -0.0627 0.1975 901.5287 0.108228 -378.753065 -378.745805 -378.744861 -378.785072 25.379 -1434.024982 -1441.912143 -1449.616699 -1340.107593 21079 gdb_21080 Cn1c(ccn1)CO 3.47102 1.815840 1.210290 3.6966 67.37 -0.2274 0.0290 0.2564 961.4718 0.131189 -379.932574 -379.924370 -379.923426 -379.966307 28.314 -1546.325876 -1555.397773 -1564.288321 -1440.120605 21080 gdb_21081 CN1N=CC=CC1=N 3.43983 2.394860 1.424330 2.2692 73.22 -0.2053 -0.0518 0.1535 837.8621 0.121340 -358.857189 -358.850369 -358.849425 -358.888075 25.910 -1487.092791 -1496.144608 -1504.442160 -1385.734400 21081 gdb_21082 Cn1c(=O)cccn1 3.47328 2.406240 1.434130 2.6668 67.54 -0.2334 -0.0598 0.1736 818.2538 0.109103 -378.762870 -378.756135 -378.755191 -378.793846 24.907 -1440.177708 -1448.394311 -1456.098866 -1345.613357 21082 gdb_21083 CN1N=CC=NC1=N 3.46288 2.499980 1.465020 2.3603 69.35 -0.2218 -0.0742 0.1476 806.3390 0.109519 -374.907536 -374.900821 -374.899877 -374.938532 24.889 -1370.081815 -1378.310341 -1386.014896 -1275.169824 21083 gdb_21084 Cn1c(=O)nccn1 3.51631 2.505970 1.476630 3.8280 63.68 -0.2535 -0.0835 0.1700 786.9060 0.097162 -394.809780 -394.803167 -394.802223 -394.840775 23.937 -1321.009984 -1328.413963 -1335.525522 -1232.834929 21084 gdb_21085 Cn1c(ncn1)C#C 3.83693 2.017990 1.333600 3.1613 69.09 -0.2495 -0.0338 0.2157 857.9861 0.096499 -357.636972 -357.629788 -357.628843 -357.668699 25.498 -1349.247261 -1356.293560 -1363.404492 -1261.787567 21085 gdb_21086 Cn1c(ncn1)C#N 3.82751 2.046510 1.344860 3.4023 63.09 -0.2840 -0.0597 0.2243 832.6318 0.086123 -373.737491 -373.730662 -373.729718 -373.769051 23.442 -1263.719667 -1270.099551 -1276.618115 -1182.532553 21086 gdb_21087 Cn1c(ncn1)C=O 3.62985 1.966950 1.286100 4.4030 63.10 -0.2712 -0.0774 0.1938 875.2813 0.096481 -394.808150 -394.800923 -394.799979 -394.840894 24.298 -1319.987144 -1327.005832 -1334.117392 -1232.909603 21087 gdb_21088 Cn1c(ncn1)CO 3.51660 1.934560 1.341740 1.8622 62.69 -0.2562 -0.0019 0.2543 889.2040 0.120898 -396.001560 -395.993984 -395.993040 -396.033774 26.699 -1441.011040 -1449.587833 -1457.885385 -1340.229957 21088 gdb_21089 CN1N=CN=CC1=N 3.51568 2.417640 1.445370 0.1078 68.98 -0.2214 -0.0722 0.1492 813.0902 0.109425 -374.904515 -374.897752 -374.896807 -374.935502 24.988 -1368.186111 -1376.384516 -1384.088444 -1273.268472 21089 gdb_21090 Cn1c(=O)cncn1 3.55160 2.426790 1.454750 1.8251 63.31 -0.2491 -0.0813 0.1678 794.1113 0.097195 -394.807853 -394.801174 -394.800230 -394.838952 24.006 -1319.800774 -1327.163337 -1334.274897 -1231.690980 21090 gdb_21091 CN1N=NC(=N)N=N1 5.44888 1.809870 1.443530 3.9312 63.01 -0.2512 -0.0874 0.1638 815.4003 0.083459 -406.925210 -406.918364 -406.917420 -406.956824 24.141 -1083.964067 -1090.332028 -1096.850591 -1002.194624 21091 gdb_21092 Cn1nc(nn1)C#C 7.33472 1.383610 1.172680 2.7665 66.33 -0.2623 -0.0368 0.2254 955.6656 0.084064 -373.655548 -373.648506 -373.647562 -373.687095 24.677 -1212.299697 -1218.545922 -1225.064485 -1131.104425 21092 gdb_21093 Cn1nc(nn1)C#N 7.31066 1.391680 1.177870 5.7717 60.15 -0.3065 -0.0626 0.2439 929.2180 0.073606 -389.755731 -389.749027 -389.748083 -389.787148 22.684 -1126.561260 -1132.130402 -1138.055970 -1051.661786 21093 gdb_21094 Cn1nnc(=O)nn1 5.49872 1.800710 1.442370 5.4135 57.31 -0.2508 -0.1012 0.1496 799.8326 0.071099 -426.818624 -426.811876 -426.810932 -426.850363 23.237 -1029.351331 -1034.892235 -1040.817803 -954.397891 21094 gdb_21095 Cc1c(n(nn1)C)C 3.36809 2.012120 1.290120 4.6508 71.49 -0.2329 0.0096 0.2424 952.6668 0.141777 -360.062636 -360.053924 -360.052980 -360.096522 29.823 -1615.670013 -1625.311688 -1634.795232 -1502.823187 21095 gdb_21096 Cc1c(n(nn1)C)N 3.48645 2.024690 1.305290 5.1051 68.31 -0.2117 0.0188 0.2305 924.4433 0.130934 -376.107563 -376.099055 -376.098111 -376.140750 29.613 -1495.257938 -1504.138445 -1513.028993 -1388.349857 21096 gdb_21097 Cc1c(n(nn1)C)O 3.55799 2.024890 1.311750 4.3310 64.28 -0.2222 0.0179 0.2402 906.1152 0.118290 -395.984337 -395.975915 -395.974971 -396.018124 28.670 -1430.203453 -1438.249373 -1446.546924 -1330.409441 21097 gdb_21098 Cn1nc(nn1)C=O 7.51774 1.343450 1.148070 5.4483 59.57 -0.2701 -0.0713 0.1988 962.5145 0.084221 -410.831464 -410.824440 -410.823496 -410.863369 23.506 -1186.012718 -1192.269610 -1198.788174 -1104.786070 21098 gdb_21099 Cn1nc(nn1)CO 6.88664 1.296020 1.127390 3.3939 59.96 -0.2737 -0.0285 0.2452 1016.9545 0.108107 -412.022211 -412.014533 -412.013589 -412.055257 26.003 -1305.365557 -1312.989164 -1320.693719 -1211.483936 21099 gdb_21100 Cc1c(nnn1C)N 3.39562 2.052270 1.303930 4.1459 68.30 -0.2055 0.0108 0.2163 920.4623 0.131342 -376.109312 -376.100991 -376.100047 -376.141937 29.382 -1496.355451 -1505.353303 -1514.243850 -1389.094710 21100 gdb_21101 Cn1c(c(nn1)N)N 3.52023 2.058760 1.321730 3.9318 64.49 -0.2087 0.0186 0.2273 892.4661 0.120498 -392.154407 -392.146234 -392.145289 -392.186906 28.971 -1376.048798 -1384.250341 -1392.547265 -1275.086365 21101 gdb_21102 Cn1c(c(nn1)N)O 3.58834 2.066700 1.331680 3.0552 60.41 -0.2231 0.0156 0.2387 872.4911 0.108264 -412.032309 -412.024472 -412.023527 -412.064647 27.673 -1311.702143 -1319.225976 -1326.929904 -1217.376245 21102 gdb_21103 Cc1c(nnn1C)O 3.41368 2.072740 1.310920 3.4295 64.29 -0.2169 0.0049 0.2217 897.7236 0.118948 -395.989688 -395.981660 -395.980716 -396.022155 28.260 -1433.561253 -1441.854412 -1450.151964 -1332.938930 21103 gdb_21104 Cn1c(c(nn1)O)N 3.51955 2.082700 1.326060 3.5014 60.64 -0.2094 0.0091 0.2185 870.4408 0.108124 -412.033168 -412.025258 -412.024314 -412.065394 27.983 -1312.241173 -1319.719198 -1327.423753 -1217.844994 21104 gdb_21105 Cn1c(c(nn1)O)O 3.60639 2.085080 1.332330 3.0054 56.85 -0.2082 0.0114 0.2197 851.2228 0.095291 -431.908904 -431.901092 -431.900148 -431.941070 27.347 -1246.535333 -1253.186301 -1260.297861 -1158.839068 21105 gdb_21106 Cn1c(cnn1)C#C 3.87539 1.958490 1.311790 4.2195 69.53 -0.2469 -0.0347 0.2123 866.9523 0.095800 -357.613624 -357.606381 -357.605437 -357.645378 25.829 -1334.596181 -1341.605457 -1348.717016 -1247.153430 21106 gdb_21107 Cn1c(cnn1)C#N 3.85447 1.984020 1.320780 1.7899 63.56 -0.2835 -0.0601 0.2234 842.3260 0.085481 -373.714852 -373.707966 -373.707022 -373.746487 23.708 -1249.513491 -1255.857607 -1262.376171 -1168.373440 21107 gdb_21108 Cn1c(cnn1)C=O 3.60661 1.927400 1.266220 3.8215 63.26 -0.2746 -0.0776 0.1971 883.7615 0.096193 -394.787424 -394.780349 -394.779405 -394.819086 24.457 -1306.981393 -1314.095462 -1321.207022 -1219.224887 21108 gdb_21109 Cn1c(cnn1)CO 3.50487 1.821890 1.217130 6.0320 63.45 -0.2445 0.0066 0.2512 942.6321 0.119287 -395.969822 -395.961862 -395.960918 -396.002974 27.342 -1421.095159 -1429.430989 -1437.728541 -1320.902680 21109 gdb_21110 CN1N=NC=CC1=N 3.48607 2.427490 1.443840 1.7415 68.83 -0.2313 -0.0691 0.1622 814.0941 0.109048 -374.883417 -374.876713 -374.875768 -374.914211 25.106 -1354.946926 -1363.182354 -1370.886282 -1259.908178 21110 gdb_21111 CN1N=NC=CC1=O 3.51451 2.439700 1.453090 0.3857 63.35 -0.2571 -0.0782 0.1789 794.9098 0.096710 -394.787212 -394.780584 -394.779640 -394.818064 24.180 -1306.848361 -1314.242927 -1321.354486 -1218.583572 21111 gdb_21112 CN1N=NC=NC1=N 3.50870 2.535710 1.485550 0.6145 64.44 -0.2506 -0.0916 0.1590 783.0505 0.097320 -390.937173 -390.930561 -390.929616 -390.968078 24.087 -1240.075128 -1247.479107 -1254.590039 -1151.483408 21112 gdb_21113 Cn1c(=O)ncnn1 3.55628 2.542550 1.496420 2.1212 59.03 -0.2638 -0.1022 0.1616 764.1735 0.084876 -410.837589 -410.831060 -410.830116 -410.868519 23.202 -1189.856210 -1196.423720 -1202.942283 -1108.017742 21113 gdb_21114 CN1N=NN(C)C1=N 3.72273 2.096220 1.364150 1.4062 65.25 -0.2101 -0.0093 0.2008 878.1571 0.119045 -392.135728 -392.127485 -392.126540 -392.169250 27.835 -1364.327558 -1372.485175 -1380.782099 -1264.007066 21114 gdb_21115 Cn1c(=O)n(nn1)C 3.77950 2.105630 1.375870 0.0180 60.61 -0.2422 -0.0223 0.2199 858.9819 0.107581 -412.046267 -412.038415 -412.037471 -412.079037 26.400 -1320.460914 -1327.975334 -1335.679889 -1226.406100 21115 gdb_21116 CN=C1C=CNN=C1 5.10389 1.585990 1.219240 3.4065 76.00 -0.1998 -0.0328 0.1669 954.0670 0.120967 -358.842925 -358.835792 -358.834848 -358.874311 26.473 -1478.142003 -1486.997410 -1495.294961 -1377.097366 21116 gdb_21117 CN=C1C=CNN=N1 5.18944 1.637870 1.254540 4.3693 72.83 -0.2142 -0.0531 0.1611 922.6030 0.107928 -374.868767 -374.861440 -374.860495 -374.901033 26.118 -1345.753919 -1353.598409 -1361.302337 -1251.638864 21117 gdb_21118 CN=c1cconc1 5.16761 1.575600 1.216680 0.4121 71.17 -0.2323 -0.0584 0.1738 941.0939 0.107390 -378.688103 -378.681027 -378.680083 -378.719829 25.565 -1393.260743 -1401.263365 -1408.967921 -1299.167023 21118 gdb_21119 CN=C1C=CON=N1 1.85423 1.507790 0.855690 3.6998 66.62 -0.2392 -0.0377 0.2015 1254.4052 0.089025 -394.815606 -394.804688 -394.803743 -394.855921 31.506 -1324.665851 -1329.368404 -1336.479336 -1242.339181 21119 gdb_21120 CN=C1C=NNC=N1 5.35331 1.618540 1.252360 3.6437 71.48 -0.2202 -0.0410 0.1792 922.0974 0.109117 -374.903765 -374.896594 -374.895650 -374.935789 25.449 -1367.715479 -1375.657860 -1383.362416 -1273.448567 21120 gdb_21121 CN=C1C=NNN=C1 5.26276 1.601590 1.237430 1.8548 71.97 -0.2182 -0.0467 0.1715 927.6236 0.108923 -374.873410 -374.866318 -374.865373 -374.904989 25.555 -1348.667443 -1356.659398 -1364.363326 -1254.121290 21121 gdb_21122 CN=C1C=NNN=N1 5.32134 1.657420 1.278460 1.7510 68.58 -0.2350 -0.0679 0.1671 894.6700 0.096144 -390.898753 -390.891594 -390.890650 -390.931018 24.971 -1215.966232 -1223.026964 -1230.138523 -1128.227924 21122 gdb_21123 CN=c1cnocn1 5.40908 1.610900 1.250790 1.1657 66.94 -0.2554 -0.0602 0.1952 908.5936 0.095797 -394.753027 -394.746096 -394.745152 -394.784680 24.490 -1285.396966 -1292.601397 -1299.712956 -1197.634812 21123 gdb_21124 CN=c1cnonc1 5.27697 1.561730 1.214070 3.1031 68.31 -0.2573 -0.0739 0.1834 929.5628 0.094665 -394.700269 -394.693188 -394.692244 -394.732292 25.077 -1252.290846 -1259.401150 -1266.512710 -1164.760870 21124 gdb_21125 CN=C1C=NON=N1 5.29830 1.637380 1.260510 2.3234 65.11 -0.2571 -0.0931 0.1641 890.2738 0.081646 -410.734461 -410.727263 -410.726319 -410.766679 25.079 -1125.142462 -1131.290168 -1137.808731 -1044.112225 21125 gdb_21126 CN=C1N=CNN=N1 5.10990 1.731820 1.339800 3.9262 67.34 -0.2349 -0.0690 0.1660 871.3489 0.096362 -390.921413 -390.914497 -390.913553 -390.952837 24.815 -1230.185586 -1237.398802 -1244.510362 -1141.919543 21126 gdb_21127 CN=C1N=CON=N1 1.83185 1.550050 0.851520 3.1650 60.90 -0.2599 -0.0361 0.2238 1236.9877 0.078033 -410.893340 -410.882274 -410.881330 -410.934945 30.441 -1224.840465 -1228.560966 -1235.079529 -1149.700654 21127 gdb_21128 CN=c1nn[nH]nn1 5.05917 1.774380 1.395060 2.3339 63.69 -0.2448 -0.0849 0.1599 837.0072 0.083711 -406.920053 -406.913326 -406.912381 -406.951197 24.031 -1080.728003 -1087.170638 -1093.688574 -998.663631 21128 gdb_21129 CN=C1N=NON=N1 5.00219 1.761930 1.379300 2.3244 60.32 -0.2686 -0.1102 0.1584 830.8441 0.068853 -426.762074 -426.755018 -426.754074 -426.793496 24.683 -993.865697 -999.213329 -1005.138896 -918.713337 21129 gdb_21130 Cc1[nH]c(=NC)on1 7.01727 1.304300 1.115200 3.8557 66.63 -0.2138 0.0102 0.2240 1053.1159 0.118099 -395.979354 -395.971112 -395.970168 -396.012609 28.536 -1427.076575 -1435.235447 -1443.532999 -1326.948729 21130 gdb_21131 CN=c1[nH]c(no1)O 7.22342 1.329100 1.130480 2.9364 58.70 -0.2166 0.0299 0.2465 989.5883 0.095065 -431.906456 -431.898718 -431.897774 -431.939997 26.856 -1244.999191 -1251.696595 -1258.808154 -1158.165751 21131 gdb_21132 CN=c1[nH]c(n[nH]1)O 6.98990 1.319930 1.119720 1.9062 61.89 -0.1928 0.0463 0.2391 1007.7010 0.108107 -412.047291 -412.039588 -412.038644 -412.079235 27.909 -1321.103483 -1328.711402 -1336.415957 -1226.530346 21132 gdb_21133 CN=C1NN=CC=C1 5.05648 1.647460 1.252400 1.4358 74.45 -0.2061 -0.0525 0.1536 935.6419 0.121075 -358.850669 -358.843691 -358.842746 -358.881789 26.136 -1483.001432 -1491.954103 -1500.251027 -1381.789878 21133 gdb_21134 CN=C1NN=CC=N1 5.38562 1.642100 1.268240 2.0446 71.14 -0.2157 -0.0771 0.1386 915.7203 0.109094 -374.900236 -374.893147 -374.892203 -374.932083 25.243 -1365.501000 -1373.494837 -1381.199392 -1271.123018 21134 gdb_21135 CN=C1NN=CN=C1 5.25295 1.656310 1.269310 1.8376 69.78 -0.2235 -0.0712 0.1524 910.0644 0.109182 -374.897497 -374.890574 -374.889629 -374.928683 25.270 -1363.782252 -1371.880256 -1379.584184 -1268.989488 21135 gdb_21136 CN=C1NN=NC=C1 5.27396 1.634550 1.257710 1.0527 70.11 -0.2298 -0.0715 0.1583 916.0568 0.108566 -374.874939 -374.867988 -374.867044 -374.906179 25.415 -1349.626904 -1357.707338 -1365.411893 -1254.868025 21136 gdb_21137 CN=C1NN=NC=N1 5.64420 1.632430 1.276180 0.6490 66.12 -0.2431 -0.0944 0.1487 894.8182 0.096947 -390.928902 -390.921941 -390.920997 -390.960604 24.366 -1234.885001 -1242.069979 -1249.181539 -1146.793405 21137 gdb_21138 CN=c1[nH]nnn1C 3.52650 1.962320 1.281070 1.0141 65.95 -0.2083 -0.0131 0.1952 922.2714 0.118629 -392.127687 -392.119274 -392.118330 -392.161142 28.199 -1359.281758 -1367.332698 -1375.630250 -1258.919223 21138 gdb_21139 CN=c1n(nco1)C 3.53339 1.963860 1.282750 0.9754 66.34 -0.2030 0.0055 0.2085 925.5083 0.118476 -395.981451 -395.973122 -395.972178 -396.015807 27.587 -1428.392462 -1436.496740 -1444.794292 -1328.955503 21139 gdb_21140 Cc1noc(=NC)o1 6.98750 1.338110 1.138950 2.1419 62.78 -0.2396 -0.0040 0.2356 1025.0018 0.105755 -415.851934 -415.844030 -415.843086 -415.885087 26.970 -1359.390317 -1366.872734 -1374.577290 -1265.936029 21140 gdb_21141 CN=c1oc(no1)N 7.09521 1.364910 1.154160 3.1029 59.02 -0.2281 0.0241 0.2523 983.9802 0.095125 -431.902577 -431.894939 -431.893995 -431.935100 26.705 -1242.565084 -1249.325238 -1256.436798 -1155.092839 21141 gdb_21142 CN=c1oc(no1)O 7.24141 1.362510 1.154970 1.9909 54.96 -0.2409 0.0188 0.2597 963.2961 0.082919 -451.776592 -451.769301 -451.768356 -451.809010 25.158 -1175.779301 -1181.868648 -1188.386584 -1094.978732 21142 gdb_21143 CN=c1cccno1 5.03941 1.687190 1.273980 2.7609 70.87 -0.2322 -0.0735 0.1587 912.5971 0.107177 -378.698244 -378.691111 -378.690167 -378.729974 25.673 -1399.624312 -1407.591166 -1415.295721 -1305.533102 21143 gdb_21144 CN=C1ON=CC=N1 5.12804 1.750070 1.315430 2.8814 66.59 -0.2501 -0.0985 0.1516 876.7777 0.094984 -394.741138 -394.734027 -394.733082 -394.773678 24.816 -1277.936511 -1285.027990 -1292.138922 -1190.730958 21144 gdb_21145 CN=c1n(cno1)C 3.39647 2.010860 1.283310 3.5561 65.67 -0.2143 0.0052 0.2195 923.6900 0.118405 -395.965850 -395.957563 -395.956619 -396.000047 27.613 -1418.602694 -1426.733328 -1435.030879 -1319.065961 21145 gdb_21146 CN=C1ON=CN=C1 5.24453 1.692980 1.290070 0.3153 66.12 -0.2543 -0.0934 0.1608 887.9636 0.095377 -394.744813 -394.737739 -394.736795 -394.776760 24.695 -1280.242607 -1287.357304 -1294.468863 -1192.664941 21146 gdb_21147 CN=C1ON=NC=C1 5.28912 1.647970 1.266350 2.0369 67.42 -0.2512 -0.0973 0.1539 900.5022 0.094100 -394.730277 -394.722941 -394.721996 -394.762490 25.645 -1271.121136 -1278.071426 -1285.182358 -1183.710387 21147 gdb_21148 CN=c1ncnno1 5.31939 1.719050 1.325650 0.7728 62.93 -0.2640 -0.1198 0.1442 859.8144 0.082193 -410.774989 -410.767817 -410.766873 -410.807161 24.691 -1150.574147 -1156.738168 -1163.256731 -1069.515044 21148 gdb_21149 CN=c1n(nno1)C 3.55989 1.966720 1.287270 2.2606 62.84 -0.2338 -0.0366 0.1972 908.7032 0.105795 -411.989523 -411.981283 -411.980338 -412.023869 27.009 -1284.853543 -1292.124490 -1299.828418 -1191.787683 21149 gdb_21150 Cc1cn[nH]c1NC 3.18485 1.884720 1.207660 3.7333 71.85 -0.1872 0.0481 0.2353 995.9116 0.143514 -360.059695 -360.051236 -360.050291 -360.093054 30.035 -1613.824509 -1623.624944 -1633.107860 -1500.646985 21150 gdb_21151 Cc1cnoc1NC 3.23822 1.907290 1.223150 4.0673 69.13 -0.1992 0.0187 0.2179 975.5912 0.130460 -379.918418 -379.910101 -379.909157 -379.951803 28.978 -1537.442858 -1546.443847 -1555.334395 -1431.019214 21151 gdb_21152 Cc1c([nH]nn1)NC 3.36293 1.849250 1.218040 5.7055 68.46 -0.2016 0.0233 0.2249 975.5566 0.131340 -376.098666 -376.090398 -376.089454 -376.131854 29.070 -1489.674991 -1498.706100 -1507.596648 -1382.767537 21152 gdb_21153 Cc1c(onn1)NC 3.41938 1.858150 1.225180 5.3048 66.43 -0.2116 -0.0084 0.2032 959.4384 0.117445 -395.964852 -395.956367 -395.955423 -395.998456 29.015 -1417.976440 -1425.982827 -1434.280379 -1318.067594 21153 gdb_21154 Cc1c(cn[nH]1)NC 3.27056 1.824540 1.190890 2.7555 71.86 -0.1847 0.0316 0.2163 1004.3044 0.143767 -360.057403 -360.049100 -360.048155 -360.090490 29.762 -1612.386258 -1622.284585 -1631.767501 -1499.038052 21154 gdb_21155 Cc1c(nn[nH]1)NC 3.36994 1.863540 1.220390 4.3577 68.47 -0.1958 0.0093 0.2051 974.1946 0.131702 -376.100031 -376.091853 -376.090909 -376.132990 28.786 -1490.531540 -1499.619126 -1508.509673 -1383.480387 21155 gdb_21156 Cc1c(cno1)NC 3.33488 1.802030 1.200880 4.0396 68.65 -0.2002 0.0004 0.2006 988.7522 0.130463 -379.910294 -379.902074 -379.901129 -379.943862 28.729 -1532.344975 -1541.406833 -1550.296753 -1426.036165 21156 gdb_21157 Cc1c(nno1)NC 3.47241 1.840910 1.223630 4.3530 65.32 -0.2116 -0.0274 0.1842 959.9523 0.118145 -395.957225 -395.949108 -395.948164 -395.990463 28.117 -1413.190429 -1421.427739 -1429.725291 -1313.051915 21157 gdb_21158 CNc1c(cn[nH]1)N 3.20400 1.908740 1.229420 2.5689 68.13 -0.1866 0.0466 0.2332 963.9421 0.133141 -376.103608 -376.095503 -376.094559 -376.136168 29.335 -1492.776140 -1501.909534 -1510.800081 -1385.474611 21158 gdb_21159 CNc1c(cno1)N 3.26872 1.927220 1.237100 3.6122 65.56 -0.1979 0.0191 0.2170 946.4902 0.119970 -395.961716 -395.953772 -395.952828 -395.994185 28.376 -1416.008571 -1424.354441 -1432.651993 -1315.387503 21159 gdb_21160 CNc1c(nn[nH]1)N 3.39698 1.875950 1.239350 4.4348 64.76 -0.1993 0.0205 0.2198 943.1439 0.120894 -392.145470 -392.137486 -392.136542 -392.178048 28.397 -1370.440750 -1378.760892 -1387.058444 -1269.527891 21160 gdb_21161 CNc1c(nno1)N 3.45708 1.863730 1.230670 4.4380 63.62 -0.2082 -0.0083 0.1999 934.1209 0.106302 -412.012624 -412.004108 -412.003163 -412.046665 28.892 -1299.349628 -1306.447383 -1314.151311 -1206.092378 21161 gdb_21162 CNc1cn[nH]c1N 3.35043 1.827330 1.200880 3.4073 67.77 -0.1854 0.0350 0.2204 976.0925 0.132947 -376.101693 -376.093588 -376.092643 -376.134576 29.354 -1491.574460 -1500.707854 -1509.597774 -1384.475617 21162 gdb_21163 CNc1c([nH]nn1)N 3.27927 1.916970 1.290080 4.0992 64.05 -0.2142 0.0141 0.2283 925.3129 0.121110 -392.143980 -392.136198 -392.135254 -392.176473 28.110 -1369.505762 -1377.952661 -1386.250212 -1268.539564 21163 gdb_21164 CNc1cnoc1N 3.34941 1.835140 1.253660 3.7021 64.42 -0.2082 0.0144 0.2226 944.1733 0.119915 -395.960078 -395.952330 -395.951386 -395.992439 28.228 -1414.980712 -1423.449573 -1431.747125 -1314.291873 21164 gdb_21165 CNC1=C(N)ON=N1 2.50091 1.983380 1.177740 4.8260 65.72 -0.2251 -0.0571 0.1680 977.2387 0.105748 -412.031717 -412.022866 -412.021922 -412.065593 30.403 -1311.330658 -1318.218196 -1325.922752 -1217.969869 21165 gdb_21166 CNc1c(cn[nH]1)O 3.19242 1.916600 1.278180 1.8799 63.97 -0.1950 0.0315 0.2265 930.0763 0.120145 -395.978317 -395.970135 -395.969191 -396.011973 28.621 -1426.425848 -1434.622371 -1442.919922 -1326.549633 21166 gdb_21167 CNc1c(nn[nH]1)O 3.35857 1.886720 1.290280 3.5378 60.44 -0.2087 0.0049 0.2136 910.1918 0.108635 -412.022649 -412.014984 -412.014040 -412.055506 27.141 -1305.640406 -1313.272171 -1320.976726 -1211.640185 21167 gdb_21168 CNc1c(nno1)O 3.59041 1.872430 1.245420 4.1478 59.45 -0.2002 -0.0165 0.1838 907.9250 0.094366 -431.884378 -431.876423 -431.875478 -431.916999 27.488 -1231.145048 -1237.706282 -1244.817214 -1143.734299 21168 gdb_21169 CNc1cn[nH]c1O 3.33397 1.858220 1.271970 2.2552 63.11 -0.2106 0.0401 0.2507 932.0075 0.121036 -395.982407 -395.974846 -395.973902 -396.014484 27.693 -1428.992360 -1437.578566 -1445.876117 -1328.125309 21169 gdb_21170 CNc1c([nH]nn1)O 3.33971 1.921910 1.302530 3.2354 59.77 -0.2278 0.0108 0.2386 902.5879 0.108834 -412.021852 -412.014431 -412.013487 -412.053912 26.775 -1305.140281 -1312.925158 -1320.629714 -1210.639936 21170 gdb_21171 Cc1cc([nH]n1)NC 5.13811 1.335990 1.076260 3.2819 72.18 -0.1948 0.0451 0.2399 1102.0866 0.143440 -360.064072 -360.055712 -360.054767 -360.096868 30.200 -1616.571116 -1626.433675 -1635.916591 -1503.040305 21171 gdb_21172 Cc1cc(on1)NC 7.02210 1.256480 1.083990 3.7190 69.81 -0.2029 0.0248 0.2277 1092.1019 0.130465 -379.923553 -379.915365 -379.914421 -379.956256 29.153 -1540.665117 -1549.747055 -1558.637602 -1433.813512 21172 gdb_21173 CNc1cc(n[nH]1)N 5.24624 1.352480 1.086120 3.1789 68.55 -0.1839 0.0504 0.2343 1064.0622 0.132702 -376.112673 -376.104513 -376.103568 -376.144973 30.037 -1498.464509 -1507.563390 -1516.453310 -1390.999828 21173 gdb_21174 CNc1cc(no1)N 7.13025 1.275090 1.094150 3.7942 66.13 -0.1985 0.0352 0.2337 1052.0977 0.119952 -395.972837 -395.964966 -395.964022 -396.004973 28.795 -1422.987099 -1431.378777 -1439.676328 -1322.157070 21174 gdb_21175 CNc1cc(n[nH]1)O 5.33778 1.354620 1.089710 3.2323 64.30 -0.1946 0.0442 0.2388 1039.5000 0.120444 -395.993474 -395.985652 -395.984708 -396.025505 28.744 -1435.937002 -1444.359428 -1452.656980 -1335.041085 21175 gdb_21176 CNc1cc(no1)O 7.22608 1.279210 1.097780 3.0386 61.88 -0.2063 0.0284 0.2347 1026.3214 0.107696 -415.852228 -415.844682 -415.843738 -415.884153 27.404 -1359.574805 -1367.281870 -1374.986426 -1265.349936 21176 gdb_21177 CNc1ccnn1C 3.46721 1.881250 1.240840 3.4429 71.84 -0.1961 0.0416 0.2377 971.4209 0.143765 -360.056019 -360.047854 -360.046910 -360.088821 29.188 -1611.517786 -1621.502709 -1630.986252 -1497.990740 21177 gdb_21178 CNc1cnn(c1)C 6.74636 1.241170 1.067220 2.5033 73.23 -0.1840 0.0295 0.2136 1114.0444 0.143577 -360.050309 -360.042015 -360.041070 -360.083722 29.312 -1607.934709 -1617.838684 -1627.321600 -1494.791071 21178 gdb_21179 CNc1cn(nn1)C 5.47135 1.367310 1.115260 4.0323 69.16 -0.1981 0.0099 0.2080 1059.0744 0.131657 -376.095628 -376.087578 -376.086634 -376.128364 28.364 -1487.768618 -1496.936525 -1505.827072 -1380.577531 21179 gdb_21180 CNc1cncnn1 5.37105 1.615960 1.252850 4.1736 68.41 -0.2262 -0.0590 0.1673 921.3260 0.108911 -374.910648 -374.903466 -374.902522 -374.942610 25.399 -1372.034623 -1379.970102 -1387.674658 -1277.728806 21180 gdb_21181 CNc1cnncn1 5.44998 1.596560 1.244520 5.3723 67.96 -0.2257 -0.0478 0.1779 924.3937 0.109287 -374.917455 -374.910325 -374.909381 -374.949246 25.247 -1376.306077 -1384.274186 -1391.978742 -1281.892955 21181 gdb_21182 CNc1cnnn1C 3.49674 1.886390 1.246720 5.6396 67.99 -0.2112 0.0190 0.2302 953.0854 0.131703 -376.093014 -376.085001 -376.084057 -376.125590 28.305 -1486.128310 -1495.319434 -1504.209982 -1378.836821 21182 gdb_21183 CNc1cnnnn1 5.57282 1.601980 1.254150 7.0611 64.52 -0.2425 -0.0715 0.1710 904.7101 0.095633 -390.911105 -390.903885 -390.902941 -390.943106 25.074 -1223.717224 -1230.739677 -1237.851236 -1135.813253 21183 gdb_21184 Cc1c(c[nH]n1)NC 3.30151 1.824810 1.195860 2.3182 71.54 -0.1857 0.0374 0.2231 1000.9435 0.143524 -360.059661 -360.051398 -360.050454 -360.092280 30.084 -1613.803173 -1623.726601 -1633.210144 -1500.161293 21184 gdb_21185 CNc1c[nH]nc1N 3.40780 1.840340 1.210020 1.6652 67.95 -0.1782 0.0430 0.2212 969.1695 0.132843 -376.108170 -376.100051 -376.099106 -376.140570 29.718 -1495.638836 -1504.763444 -1513.653364 -1388.236906 21185 gdb_21186 CNc1c[nH]nc1O 3.47076 1.831600 1.213990 1.7999 63.99 -0.1801 0.0382 0.2182 951.3810 0.120137 -395.987117 -395.979096 -395.978152 -396.019507 28.969 -1431.947928 -1440.245479 -1448.543031 -1331.277286 21186 gdb_21187 Cc1c(con1)NC 3.31296 1.823700 1.196340 4.0076 67.51 -0.2069 0.0056 0.2126 987.2506 0.130684 -379.911770 -379.903814 -379.902870 -379.944147 28.779 -1533.271178 -1542.498698 -1551.389246 -1426.215005 21187 gdb_21188 CNc1conc1N 3.42317 1.841960 1.211510 3.8007 64.00 -0.2056 0.0145 0.2201 954.5175 0.120321 -395.961373 -395.953756 -395.952812 -395.993316 28.121 -1415.793336 -1424.344401 -1432.641953 -1314.842198 21188 gdb_21189 CNc1conc1O 3.48927 1.831750 1.214670 2.9472 60.22 -0.2054 0.0090 0.2144 937.5767 0.107745 -415.839170 -415.831735 -415.830791 -415.870987 27.200 -1351.380792 -1359.157511 -1366.862067 -1257.088152 21189 gdb_21190 Cc1nc([nH]n1)NC 6.74577 1.294360 1.107090 3.6789 68.00 -0.2096 0.0434 0.2529 1072.1866 0.132108 -376.135959 -376.127771 -376.126827 -376.168604 29.000 -1513.076684 -1522.157994 -1531.048541 -1405.828493 21190 gdb_21191 Cc1nc(on1)NC 7.05405 1.311620 1.123580 2.9722 64.88 -0.2281 0.0167 0.2447 1047.6664 0.119200 -395.997447 -395.989418 -395.988474 -396.030097 27.909 -1438.430096 -1446.722627 -1455.020179 -1337.922607 21191 gdb_21192 CNc1[nH]nc(n1)N 6.85636 1.315650 1.118890 3.4302 64.30 -0.1908 0.0517 0.2425 1031.8526 0.121500 -392.187070 -392.179120 -392.178176 -392.219180 28.815 -1396.545125 -1404.886602 -1413.184153 -1295.338591 21192 gdb_21193 CNc1nc(no1)N 7.14499 1.335630 1.136470 2.9499 61.22 -0.2138 0.0293 0.2431 1006.9710 0.108747 -412.049408 -412.041701 -412.040757 -412.081500 27.571 -1322.431919 -1330.037328 -1337.741884 -1227.951654 21193 gdb_21194 CNc1[nH]nc(n1)O 6.91471 1.320290 1.121520 4.7579 59.84 -0.2052 0.0439 0.2492 1007.2469 0.109238 -412.064901 -412.057281 -412.056337 -412.096765 27.446 -1332.153916 -1339.813919 -1347.518474 -1237.530579 21194 gdb_21195 CNc1nc(no1)O 7.20267 1.339950 1.139440 4.6960 56.89 -0.2279 0.0198 0.2477 982.8719 0.096394 -431.925215 -431.917781 -431.916837 -431.957180 26.195 -1256.770633 -1263.658799 -1270.770358 -1168.948238 21195 gdb_21196 CNc1nccnn1 5.30842 1.684580 1.289040 2.5174 68.49 -0.2228 -0.0567 0.1661 903.5888 0.108954 -374.918944 -374.911644 -374.910699 -374.951628 25.405 -1377.240438 -1385.101871 -1392.805799 -1283.387682 21196 gdb_21197 CNc1ncnn1C 3.54714 1.927210 1.270740 3.8436 67.26 -0.2120 0.0329 0.2449 941.6989 0.132488 -376.125575 -376.117465 -376.116521 -376.158526 28.057 -1506.560630 -1515.690886 -1524.581434 -1399.504457 21197 gdb_21198 CNc1ncnnn1 5.52419 1.682610 1.300230 4.7118 63.79 -0.2392 -0.0722 0.1671 881.1409 0.096865 -390.949450 -390.942290 -390.941346 -390.981734 24.536 -1247.779056 -1254.839160 -1261.950719 -1160.052670 21198 gdb_21199 CNc1ccn(n1)C 6.26835 1.293640 1.097000 1.4256 73.42 -0.1855 0.0350 0.2205 1093.0880 0.143596 -360.059110 -360.050805 -360.049861 -360.092481 29.323 -1613.457416 -1623.354488 -1632.838031 -1500.287423 21199 gdb_21200 CNc1ncn(n1)C 6.76680 1.317330 1.125430 1.9283 68.95 -0.1972 0.0223 0.2195 1058.0209 0.132545 -376.126867 -376.118825 -376.117881 -376.159596 28.028 -1507.371372 -1516.544298 -1525.434846 -1400.175892 21200 gdb_21201 CNc1cnn(n1)C 6.65466 1.302030 1.111610 1.2335 69.54 -0.2005 0.0101 0.2106 1066.9302 0.132161 -376.102542 -376.094421 -376.093476 -376.135822 28.102 -1492.107215 -1501.230569 -1510.120489 -1385.257493 21201 gdb_21202 CNc1nnn(n1)C 7.14114 1.328180 1.140780 2.3499 65.44 -0.2170 -0.0105 0.2064 1032.8168 0.120298 -392.147985 -392.140063 -392.139119 -392.180619 27.193 -1372.018936 -1380.377983 -1388.675534 -1271.141216 21202 gdb_21203 CNc1[nH]c(=O)[nH]n1 7.00043 1.314620 1.116150 4.1884 60.02 -0.2021 0.0461 0.2482 1007.9591 0.109035 -412.078984 -412.071240 -412.070296 -412.111129 27.542 -1340.991126 -1348.573317 -1356.277872 -1246.544118 21203 gdb_21204 CNc1n[nH]c(=O)o1 6.98609 1.352700 1.143370 3.9847 56.60 -0.2154 0.0371 0.2525 978.6910 0.096407 -431.956172 -431.948595 -431.947651 -431.988321 26.323 -1276.196429 -1282.994861 -1290.106421 -1188.489496 21204 gdb_21205 Cc1cc(n[nH]1)NC 5.15095 1.334190 1.083320 1.8673 72.41 -0.1858 0.0358 0.2217 1100.6186 0.143409 -360.066793 -360.058273 -360.057328 -360.100604 30.111 -1618.278568 -1628.040725 -1637.523641 -1505.384678 21205 gdb_21206 Cc1[nH]nc(n1)NC 6.81592 1.292830 1.105500 1.8567 68.16 -0.1977 0.0288 0.2265 1073.6703 0.132102 -376.137588 -376.129298 -376.128353 -376.171006 28.902 -1514.098896 -1523.116200 -1532.006120 -1407.335770 21206 gdb_21207 CNc1cc([nH]n1)N 5.25726 1.348080 1.092880 2.8888 68.69 -0.1801 0.0486 0.2286 1063.1970 0.132561 -376.112088 -376.103797 -376.102853 -376.144770 30.043 -1498.097416 -1507.114093 -1516.004641 -1390.872443 21207 gdb_21208 CNc1nc([nH]n1)N 6.90119 1.314180 1.117290 2.2354 64.32 -0.1895 0.0454 0.2349 1033.4598 0.121436 -392.187521 -392.179553 -392.178609 -392.219606 28.820 -1396.828131 -1405.158313 -1413.455865 -1295.605910 21208 gdb_21209 CNc1cc([nH]n1)O 5.34559 1.348930 1.094870 2.3552 64.06 -0.1861 0.0538 0.2399 1038.9116 0.120085 -395.990515 -395.982501 -395.981557 -396.022909 28.999 -1434.080203 -1442.382147 -1450.679699 -1333.412072 21209 gdb_21210 CNc1nc([nH]n1)O 7.00532 1.318140 1.120540 1.1900 59.74 -0.1979 0.0481 0.2460 1008.3036 0.109253 -412.067563 -412.059972 -412.059028 -412.099359 27.405 -1333.824345 -1341.502545 -1349.207101 -1239.158338 21210 gdb_21211 Cc1c[nH]nc1NC 3.20652 1.897820 1.212890 1.5907 71.60 -0.1873 0.0415 0.2288 992.6093 0.143542 -360.064582 -360.056204 -360.055260 -360.097327 30.188 -1616.891145 -1626.742409 -1636.225952 -1503.328331 21211 gdb_21212 CNc1c(c[nH]n1)N 3.27657 1.920350 1.227490 2.1758 68.14 -0.1780 0.0437 0.2218 960.9366 0.132705 -376.107465 -376.099174 -376.098230 -376.140099 29.899 -1495.196442 -1504.213119 -1513.103667 -1387.941349 21212 gdb_21213 Cc1c(n[nH]n1)NC 3.39694 1.864400 1.224950 1.4926 67.65 -0.2012 0.0150 0.2162 970.9644 0.131988 -376.109195 -376.100978 -376.100034 -376.141927 29.007 -1496.282033 -1505.345145 -1514.235693 -1389.088435 21213 gdb_21214 CNc1c(n[nH]n1)N 3.49739 1.882870 1.239550 1.1769 64.24 -0.1906 0.0193 0.2099 939.1288 0.121232 -392.156299 -392.148186 -392.147242 -392.188833 28.675 -1377.236045 -1385.475239 -1393.772790 -1276.295575 21214 gdb_21215 CNc1c(n[nH]n1)O 3.56847 1.873320 1.242130 0.7791 60.44 -0.1941 0.0136 0.2077 921.4256 0.108506 -412.033997 -412.026017 -412.025072 -412.066496 27.912 -1312.761378 -1320.195477 -1327.899405 -1218.536509 21215 gdb_21216 CNC1=NOC(=N)N1 7.02608 1.327200 1.126020 4.7246 61.94 -0.2131 0.0340 0.2471 1009.7952 0.108208 -412.029642 -412.022067 -412.021123 -412.061515 27.432 -1310.028576 -1317.716817 -1325.421372 -1215.410887 21216 gdb_21217 CNC1=NOC(=N)O1 7.02880 1.365190 1.152820 3.9567 58.18 -0.2305 0.0279 0.2584 980.4227 0.095657 -431.904606 -431.897242 -431.896297 -431.936487 26.024 -1243.838300 -1250.770392 -1257.881324 -1155.963194 21217 gdb_21218 CNc1[nH]c(=O)on1 7.14108 1.325620 1.127470 6.4921 56.54 -0.2342 0.0256 0.2598 988.2084 0.096377 -431.936432 -431.929104 -431.928160 -431.968146 26.126 -1263.809401 -1270.764083 -1277.875643 -1175.829502 21218 gdb_21219 CNc1noc(=O)o1 7.14836 1.362720 1.153980 5.6403 53.04 -0.2485 0.0196 0.2681 959.8427 0.083748 -451.812125 -451.804959 -451.804015 -451.843888 24.850 -1198.076578 -1204.244364 -1210.762928 -1116.864991 21219 gdb_21220 Cc1cc(no1)NC 5.36536 1.331560 1.090530 3.1775 68.85 -0.2130 0.0092 0.2222 1082.4706 0.130587 -379.922300 -379.914128 -379.913184 -379.955345 28.827 -1539.878848 -1548.970826 -1557.861374 -1433.241851 21220 gdb_21221 Cc1nc(no1)NC 7.05291 1.296410 1.112490 1.7744 64.44 -0.2234 -0.0009 0.2225 1055.5687 0.119079 -395.995010 -395.986925 -395.985981 -396.028029 27.874 -1436.900856 -1445.158247 -1453.455799 -1336.624918 21221 gdb_21222 CNc1cc(on1)N 5.49863 1.349520 1.102130 3.2931 65.44 -0.2014 0.0307 0.2321 1043.0930 0.119888 -395.972302 -395.964448 -395.963504 -396.004543 28.712 -1422.651382 -1431.053727 -1439.351279 -1321.887242 21222 gdb_21223 CNc1nc(on1)N 7.16644 1.322090 1.127320 2.1900 60.86 -0.2135 0.0276 0.2411 1013.0074 0.108670 -412.049670 -412.042029 -412.041084 -412.081512 27.646 -1322.596327 -1330.243151 -1337.947079 -1227.959184 21223 gdb_21224 Cc1conc1NC 3.22012 1.893360 1.212400 3.5463 67.61 -0.2170 0.0129 0.2299 979.5832 0.130813 -379.918201 -379.910149 -379.909205 -379.950672 28.851 -1537.306689 -1546.473968 -1555.364515 -1430.309502 21224 gdb_21225 CNc1c(con1)N 3.29330 1.919360 1.228410 3.7921 64.29 -0.2092 0.0160 0.2252 946.8296 0.120196 -395.961164 -395.953373 -395.952429 -395.993268 28.336 -1415.662187 -1424.104065 -1432.401617 -1314.812078 21225 gdb_21226 Cc1c(non1)NC 3.39569 1.859510 1.221840 4.8762 63.99 -0.2319 -0.0206 0.2113 960.0246 0.118626 -395.946049 -395.938113 -395.937169 -395.978465 28.044 -1406.177388 -1414.528278 -1422.825829 -1305.523062 21226 gdb_21227 CNc1c(non1)N 3.49929 1.883030 1.238560 4.9055 60.68 -0.2262 -0.0134 0.2128 926.6816 0.108293 -411.994260 -411.986717 -411.985773 -412.026105 27.359 -1287.826053 -1295.534374 -1303.238929 -1193.190793 21227 gdb_21228 CNCc1ncno1 7.49578 1.125620 1.001530 2.1816 63.10 -0.2352 -0.0246 0.2106 1136.1957 0.119992 -395.968091 -395.960574 -395.959630 -396.000988 25.933 -1420.008941 -1428.622757 -1436.920309 -1319.656447 21228 gdb_21229 CNCc1nc[nH]n1 5.11349 1.351520 1.209840 3.4361 65.19 -0.2167 0.0080 0.2247 1011.5663 0.133442 -376.114084 -376.106498 -376.105554 -376.146899 26.935 -1499.349924 -1508.808995 -1517.699542 -1392.208410 21229 gdb_21230 CNCc1ncon1 7.44668 1.121770 0.989600 1.2516 62.97 -0.2274 -0.0240 0.2034 1143.3960 0.119903 -395.965985 -395.958489 -395.957544 -395.998654 26.026 -1418.687407 -1427.314401 -1435.611325 -1318.191841 21230 gdb_21231 CNCc1nnon1 7.62975 1.112650 0.985290 3.1081 60.06 -0.2418 -0.0698 0.1720 1130.7857 0.106866 -411.969305 -411.961824 -411.960880 -412.002031 25.654 -1272.166566 -1279.913792 -1287.618348 -1178.084142 21231 gdb_21232 Cc1cn[nH]c1OC 3.18016 1.981830 1.303140 2.7976 66.92 -0.2193 0.0329 0.2523 933.3351 0.131088 -379.931980 -379.923770 -379.922825 -379.965427 28.594 -1545.953135 -1555.021268 -1563.911188 -1439.568397 21232 gdb_21233 Cc1cnoc1OC 3.27227 1.987190 1.255860 2.4468 64.69 -0.2196 0.0105 0.2301 940.1787 0.118213 -399.791371 -399.783364 -399.782420 -399.824561 27.515 -1469.990661 -1478.297625 -1486.595176 -1370.182217 21233 gdb_21234 Cc1c([nH]nn1)OC 3.38933 2.000830 1.287220 4.7645 63.31 -0.2240 0.0132 0.2372 911.3100 0.119214 -395.969419 -395.961511 -395.960566 -396.002342 27.577 -1420.842273 -1429.210733 -1437.507657 -1320.506094 21234 gdb_21235 Cc1c(onn1)OC 3.45145 1.940360 1.261790 3.8842 61.89 -0.2325 -0.0210 0.2116 922.2330 0.105215 -415.835384 -415.827275 -415.826331 -415.868529 27.497 -1349.005043 -1356.358821 -1364.063376 -1255.545735 21235 gdb_21236 Cc1c(cn[nH]1)OC 3.28627 1.899440 1.222260 1.5510 68.07 -0.2013 0.0257 0.2270 969.0459 0.131281 -379.932583 -379.924435 -379.923491 -379.965917 28.561 -1546.331523 -1555.438561 -1564.329109 -1439.875876 21236 gdb_21237 Cc1c(nn[nH]1)OC 3.38801 1.941330 1.253570 3.2501 64.62 -0.2150 0.0021 0.2171 938.9944 0.119369 -395.976527 -395.968597 -395.967652 -396.009367 27.467 -1425.302607 -1433.657262 -1441.954186 -1324.914345 21237 gdb_21238 Cc1c(cno1)OC 3.38202 1.876060 1.225340 3.1902 64.82 -0.2195 -0.0068 0.2127 954.8287 0.118113 -399.784153 -399.776260 -399.775315 -399.817085 27.475 -1465.461301 -1473.839801 -1482.136725 -1365.490959 21238 gdb_21239 Cc1c(nno1)OC 3.48730 1.917290 1.256650 3.1968 61.61 -0.2312 -0.0344 0.1968 924.9728 0.105795 -415.832166 -415.824333 -415.823389 -415.865038 26.815 -1346.985719 -1354.512689 -1362.217245 -1253.355101 21239 gdb_21240 COc1c(cn[nH]1)N 3.36321 1.991370 1.303810 2.1885 63.47 -0.2049 0.0370 0.2419 904.9442 0.120475 -395.975111 -395.967119 -395.966175 -396.008025 28.260 -1424.414055 -1432.729804 -1441.027355 -1324.072228 21240 gdb_21241 COc1c(cno1)N 3.35333 1.992070 1.264800 3.1424 61.19 -0.2020 0.0100 0.2120 911.7591 0.107295 -415.831351 -415.823494 -415.822549 -415.864169 27.277 -1346.474299 -1353.986209 -1361.690137 -1252.809796 21241 gdb_21242 COc1c(nn[nH]1)N 3.44468 2.013910 1.324700 3.6547 60.09 -0.2137 0.0108 0.2245 879.2849 0.108514 -412.016264 -412.008543 -412.007599 -412.048780 27.135 -1301.633761 -1309.230385 -1316.934941 -1207.419560 21242 gdb_21243 COc1c(nno1)N 3.53457 1.937830 1.270260 2.7384 58.38 -0.2333 -0.0216 0.2116 896.9788 0.093998 -431.877690 -431.869661 -431.868717 -431.910353 27.448 -1226.948267 -1233.463066 -1240.574625 -1139.563874 21243 gdb_21244 COc1cn[nH]c1N 3.37849 1.903190 1.232730 2.2275 64.09 -0.1943 0.0322 0.2264 940.3969 0.120450 -395.976571 -395.968602 -395.967658 -396.009279 28.250 -1425.330218 -1433.660400 -1441.957951 -1324.859124 21244 gdb_21245 COc1c([nH]nn1)N 3.48178 1.945280 1.263800 3.4866 60.72 -0.2067 0.0076 0.2143 910.4941 0.108472 -412.019508 -412.011711 -412.010767 -412.052063 27.180 -1303.669400 -1311.218334 -1318.922889 -1209.479672 21245 gdb_21246 COc1cnoc1N 3.36486 1.911960 1.296450 3.3957 60.85 -0.2091 0.0089 0.2180 905.9868 0.107063 -415.831788 -415.824067 -415.823123 -415.864386 27.386 -1346.748521 -1354.345772 -1362.050328 -1252.945965 21246 gdb_21247 COc1c(onn1)N 3.59072 1.932090 1.267660 4.0974 58.78 -0.2047 -0.0189 0.1859 894.6749 0.094639 -431.879635 -431.871933 -431.870989 -431.912364 27.065 -1228.168772 -1234.888766 -1242.000326 -1140.825795 21247 gdb_21248 COc1c(cn[nH]1)O 3.23459 1.990320 1.320390 3.6121 59.75 -0.2088 0.0257 0.2345 891.5611 0.107611 -415.850186 -415.842396 -415.841452 -415.882887 27.479 -1358.293431 -1365.847385 -1373.551940 -1264.555509 21248 gdb_21249 COc1c(nno1)O 3.66630 1.936970 1.277680 2.6157 54.84 -0.2190 -0.0278 0.1912 873.9697 0.082132 -451.752171 -451.744667 -451.743722 -451.784379 25.894 -1160.454904 -1166.410592 -1172.928528 -1079.522558 21249 gdb_21250 COc1cn[nH]c1O 3.45245 1.902990 1.236440 2.1703 59.84 -0.1941 0.0371 0.2312 919.8855 0.107894 -415.853760 -415.846061 -415.845116 -415.886296 27.426 -1360.536148 -1368.147205 -1375.851133 -1266.694687 21250 gdb_21251 COc1c([nH]nn1)O 3.55252 1.944720 1.266790 3.0748 56.66 -0.2072 0.0093 0.2166 890.2907 0.095895 -431.895237 -431.887727 -431.886783 -431.927479 26.348 -1237.959168 -1244.799643 -1251.911203 -1150.310593 21251 gdb_21252 Cc1cc([nH]n1)OC 6.94345 1.267130 1.086260 2.7954 68.34 -0.2095 0.0462 0.2557 1082.3854 0.130878 -379.935535 -379.927393 -379.926449 -379.968307 28.944 -1548.183930 -1557.294733 -1566.185280 -1441.375623 21252 gdb_21253 Cc1cc(on1)OC 7.16321 1.293390 1.110850 1.9444 65.17 -0.2252 0.0155 0.2407 1052.4341 0.118105 -399.796229 -399.788361 -399.787417 -399.828744 27.654 -1473.039099 -1481.433287 -1489.730839 -1372.807087 21253 gdb_21254 COc1cc(n[nH]1)N 5.42387 1.381820 1.110850 2.6866 64.11 -0.1932 0.0534 0.2466 1027.4446 0.120353 -395.988312 -395.980420 -395.979475 -396.020436 28.701 -1432.697801 -1441.076301 -1449.373225 -1331.860242 21254 gdb_21255 COc1cc(no1)N 7.26550 1.313990 1.122180 1.9634 61.57 -0.2183 0.0270 0.2453 1012.3321 0.107572 -415.845957 -415.838399 -415.837455 -415.877922 27.315 -1355.639696 -1363.339231 -1371.043787 -1261.439927 21255 gdb_21256 COc1cc(n[nH]1)O 5.51625 1.384770 1.114760 2.3729 59.87 -0.2079 0.0473 0.2552 1002.8103 0.108029 -415.869018 -415.861433 -415.860489 -415.900927 27.443 -1370.110681 -1377.793273 -1385.497829 -1275.875772 21256 gdb_21257 COc1cc(no1)O 7.36943 1.317740 1.125840 1.5576 57.39 -0.2290 0.0190 0.2480 987.1196 0.095330 -435.724761 -435.717545 -435.716600 -435.756504 25.868 -1291.859053 -1298.884644 -1305.995576 -1204.257542 21257 gdb_21258 Cn1c(ccn1)OC 3.49061 1.960740 1.275890 2.9766 67.72 -0.2115 0.0399 0.2515 936.3624 0.131349 -379.931530 -379.923482 -379.922538 -379.964836 27.961 -1545.670756 -1554.840545 -1563.731093 -1439.197539 21258 gdb_21259 Cn1cc(cn1)OC 6.89012 1.274460 1.090510 1.0359 68.94 -0.2046 0.0242 0.2288 1076.1351 0.131166 -379.924746 -379.916716 -379.915772 -379.958038 28.000 -1541.413735 -1550.594819 -1559.485367 -1434.931733 21259 gdb_21260 Cn1cc(nn1)OC 7.33019 1.308040 1.125760 2.9269 65.18 -0.2196 0.0022 0.2218 1037.7801 0.119348 -395.969985 -395.962199 -395.961255 -396.002485 27.020 -1421.197443 -1429.642460 -1437.940011 -1320.595828 21260 gdb_21261 COc1cncnn1 5.44691 1.698140 1.305170 2.1923 62.76 -0.2389 -0.0695 0.1694 875.9799 0.096941 -394.785083 -394.778456 -394.777512 -394.816076 23.688 -1305.512394 -1312.907588 -1320.019147 -1217.336085 21261 gdb_21262 COc1cnncn1 5.61418 1.658780 1.290870 3.9531 62.53 -0.2400 -0.0585 0.1815 881.6608 0.097121 -394.790538 -394.783906 -394.782962 -394.821568 23.602 -1308.935456 -1316.327512 -1323.439071 -1220.782364 21262 gdb_21263 Cn1c(cnn1)OC 3.51712 1.968530 1.282670 4.8582 63.83 -0.2296 0.0153 0.2449 917.6442 0.119370 -395.967062 -395.959230 -395.958285 -395.999743 27.005 -1419.363235 -1427.779385 -1436.076309 -1318.875198 21263 gdb_21264 COc1cnnnn1 5.62771 1.684690 1.307250 4.9722 59.06 -0.2591 -0.0843 0.1747 859.6829 0.083473 -410.782488 -410.775771 -410.774827 -410.813662 23.500 -1155.279837 -1161.729375 -1168.247938 -1073.594480 21264 gdb_21265 Cc1c(c[nH]n1)OC 3.32365 1.897640 1.226550 2.9457 67.59 -0.2057 0.0318 0.2375 966.3890 0.131110 -379.933580 -379.925522 -379.924578 -379.966162 28.839 -1546.957150 -1556.120664 -1565.011211 -1440.029616 21265 gdb_21266 COc1c[nH]nc1N 3.44220 1.907050 1.238690 2.7156 64.07 -0.1859 0.0390 0.2249 935.8905 0.120110 -395.980703 -395.972683 -395.971739 -396.013046 28.899 -1427.923085 -1436.221264 -1444.518815 -1327.222951 21266 gdb_21267 COc1c[nH]nc1O 3.51664 1.892280 1.240000 2.9229 60.06 -0.1990 0.0320 0.2310 919.6949 0.107754 -415.857931 -415.850248 -415.849304 -415.889967 27.631 -1363.153488 -1370.774585 -1378.479141 -1268.998273 21267 gdb_21268 Cc1c(con1)OC 3.32955 1.898670 1.227810 3.5602 63.63 -0.2294 -0.0003 0.2291 952.3518 0.118266 -399.784835 -399.777106 -399.776162 -399.817095 27.512 -1465.889262 -1474.370674 -1482.668225 -1365.497235 21268 gdb_21269 COc1conc1N 3.45138 1.913050 1.242090 3.8111 60.17 -0.2192 0.0109 0.2301 920.4634 0.107607 -415.833484 -415.826002 -415.825058 -415.865298 27.301 -1347.812776 -1355.560002 -1363.264558 -1253.518253 21269 gdb_21270 COc1conc1O 3.52683 1.896330 1.243020 2.4967 56.32 -0.2306 0.0019 0.2326 905.0291 0.095334 -435.709031 -435.701904 -435.700960 -435.740576 25.835 -1281.988337 -1289.069776 -1296.181335 -1194.262579 21270 gdb_21271 Cc1nc(on1)OC 7.19126 1.356280 1.157660 1.6151 60.33 -0.2574 0.0032 0.2606 1005.5553 0.106868 -415.865407 -415.857792 -415.856848 -415.897598 26.333 -1367.844746 -1375.508513 -1383.213069 -1273.786794 21271 gdb_21272 COc1[nH]nc(n1)N 5.14363 1.510860 1.177930 1.9078 59.64 -0.2020 0.0452 0.2472 966.6280 0.109261 -412.062993 -412.055362 -412.054418 -412.094935 27.338 -1330.956629 -1338.609729 -1346.314284 -1236.382238 21272 gdb_21273 COc1nc(no1)N 7.27807 1.383680 1.172390 1.2691 56.76 -0.2318 0.0165 0.2483 964.4223 0.096397 -431.917927 -431.910627 -431.909682 -431.949566 26.030 -1252.197347 -1259.169600 -1266.280532 -1164.170385 21273 gdb_21274 COc1nc(no1)O 7.34064 1.387000 1.175300 2.9353 52.53 -0.2524 0.0052 0.2576 941.1285 0.084091 -451.793239 -451.786242 -451.785298 -451.824707 24.572 -1186.225443 -1192.499278 -1199.017842 -1104.828741 21274 gdb_21275 COc1nccnn1 5.37325 1.753120 1.332920 0.7435 62.93 -0.2373 -0.0709 0.1664 864.4179 0.097013 -394.788137 -394.781563 -394.780619 -394.819065 23.565 -1307.428807 -1314.857258 -1321.968818 -1219.211709 21275 gdb_21276 Cn1c(ncn1)OC 3.57732 2.010100 1.308210 2.6729 63.23 -0.2320 0.0276 0.2596 906.3608 0.120259 -396.002169 -395.994299 -395.993355 -396.035147 26.658 -1441.393193 -1449.785498 -1458.083050 -1341.091527 21276 gdb_21277 COc1ncnnn1 5.59799 1.749540 1.344260 2.5155 58.47 -0.2544 -0.0887 0.1657 842.6700 0.084594 -410.815978 -410.809390 -410.808446 -410.847031 22.942 -1176.295113 -1182.825600 -1189.344163 -1094.533828 21277 gdb_21278 Cn1ccc(n1)OC 4.67485 1.532550 1.171200 1.9955 68.54 -0.2084 0.0311 0.2394 1010.7672 0.131276 -379.935454 -379.927467 -379.926523 -379.968443 28.002 -1548.133101 -1557.341169 -1566.231716 -1441.460964 21278 gdb_21279 Cn1cnc(n1)OC 6.98535 1.359180 1.154350 2.6809 64.36 -0.2246 0.0135 0.2381 1017.8932 0.120156 -395.999866 -395.992138 -395.991193 -396.032311 26.641 -1439.948040 -1448.429451 -1456.726375 -1339.311911 21279 gdb_21280 Cn1ncc(n1)OC 4.99429 1.518330 1.181730 1.5328 64.78 -0.2239 0.0048 0.2287 990.0415 0.119795 -395.977389 -395.969562 -395.968618 -396.010461 26.756 -1425.843520 -1434.262808 -1442.560360 -1325.600840 21280 gdb_21281 Cn1nc(nn1)OC 7.32578 1.371600 1.172430 1.1102 60.95 -0.2492 -0.0202 0.2290 992.2835 0.108000 -412.019782 -412.012218 -412.011274 -412.052076 25.697 -1303.841338 -1311.536481 -1319.241036 -1209.487829 21281 gdb_21282 COC1=NNC(=N)N1 6.93086 1.358470 1.145840 2.5649 61.22 -0.1944 0.0490 0.2434 991.4388 0.108664 -412.043696 -412.036142 -412.035197 -412.075530 27.346 -1318.847588 -1326.549006 -1334.252934 -1224.205426 21282 gdb_21283 COc1[nH]c(=O)[nH]n1 7.12353 1.352520 1.144930 3.6185 55.85 -0.2143 0.0472 0.2615 970.3850 0.096631 -431.954810 -431.947297 -431.946353 -431.986876 26.217 -1275.341761 -1282.180355 -1289.291914 -1187.582745 21283 gdb_21284 Cc1cc(n[nH]1)OC 7.00330 1.268000 1.088250 2.1623 68.28 -0.2105 0.0321 0.2426 1081.9091 0.130989 -379.943588 -379.935331 -379.934387 -379.977172 28.877 -1553.237260 -1562.275899 -1571.166447 -1446.938490 21284 gdb_21285 Cc1[nH]nc(n1)OC 6.99861 1.333550 1.136030 3.1055 63.80 -0.2270 0.0206 0.2477 1032.6683 0.119843 -396.010361 -396.002437 -396.001493 -396.043517 27.362 -1446.533747 -1454.892167 -1463.189718 -1346.343777 21285 gdb_21286 COc1cc([nH]n1)N 7.12059 1.284180 1.097680 2.7069 64.62 -0.2005 0.0451 0.2456 1042.9073 0.120232 -395.989218 -395.981246 -395.980302 -396.021368 28.768 -1433.266324 -1441.594623 -1449.892175 -1332.445080 21286 gdb_21287 COc1nc([nH]n1)N 7.09253 1.356340 1.148510 3.3948 60.08 -0.2118 0.0381 0.2499 992.7316 0.109153 -412.060653 -412.053046 -412.052102 -412.092397 27.331 -1329.488258 -1337.156418 -1344.860974 -1234.789620 21287 gdb_21288 Cc1c[nH]nc1OC 3.23234 1.976460 1.245540 1.5876 67.51 -0.2089 0.0354 0.2443 957.6263 0.131228 -379.940922 -379.932776 -379.931832 -379.973636 28.842 -1551.564321 -1560.672614 -1569.563161 -1444.719618 21288 gdb_21289 COc1c(c[nH]n1)N 3.31680 1.994980 1.258280 1.6068 64.08 -0.1855 0.0367 0.2223 926.2784 0.120121 -395.982884 -395.974702 -395.973758 -396.015532 28.893 -1429.291682 -1437.488205 -1445.785756 -1328.782938 21289 gdb_21290 COc1c(c[nH]n1)O 3.37228 1.990470 1.261630 0.8943 59.92 -0.1986 0.0331 0.2317 906.5709 0.107741 -415.860179 -415.852341 -415.851397 -415.892407 27.831 -1364.564129 -1372.087962 -1379.792517 -1270.529395 21290 gdb_21291 Cc1c(n[nH]n1)OC 3.42536 1.940800 1.258340 1.0050 63.61 -0.2240 0.0081 0.2321 935.9244 0.119654 -395.984047 -395.976083 -395.975138 -396.016715 27.643 -1430.021475 -1438.354794 -1446.651718 -1329.525281 21291 gdb_21292 COc1c(n[nH]n1)N 3.54167 1.953600 1.271110 1.2464 60.33 -0.1988 0.0143 0.2131 905.1127 0.108552 -412.030258 -412.022272 -412.021328 -412.062763 27.760 -1310.415122 -1317.845456 -1325.550012 -1216.194018 21292 gdb_21293 COc1c(n[nH]n1)O 3.62657 1.936600 1.272590 1.1354 56.36 -0.2134 0.0071 0.2205 888.6422 0.096130 -431.906054 -431.898377 -431.897433 -431.938320 26.522 -1244.746933 -1251.482614 -1258.594174 -1157.113418 21293 gdb_21294 COC1=NOC(=N)O1 7.17569 1.411440 1.188350 3.3711 54.08 -0.2478 0.0188 0.2666 939.8479 0.083469 -451.774488 -451.767536 -451.766592 -451.805982 24.399 -1174.459022 -1180.761095 -1187.279658 -1093.078635 21294 gdb_21295 COc1[nH]c(=O)on1 7.26346 1.364870 1.157400 5.3829 52.55 -0.2497 0.0211 0.2708 950.4039 0.084070 -451.810975 -451.803944 -451.802999 -451.842504 24.689 -1197.354943 -1203.607443 -1210.125379 -1115.996519 21295 gdb_21296 COc1noc(=O)o1 7.29538 1.408930 1.189810 4.7537 49.04 -0.2742 0.0089 0.2830 919.5078 0.071607 -471.681810 -471.675075 -471.674131 -471.713159 23.184 -1128.573681 -1134.123371 -1140.048939 -1053.839870 21296 gdb_21297 Cc1cc(no1)OC 7.19453 1.278690 1.100690 1.7701 64.83 -0.2432 0.0047 0.2479 1059.8731 0.118305 -399.798014 -399.790212 -399.789267 -399.830420 27.480 -1474.159203 -1482.594807 -1490.891731 -1373.858792 21297 gdb_21298 Cc1nc(no1)OC 7.21777 1.339650 1.146180 0.5977 60.18 -0.2574 -0.0112 0.2462 1013.2673 0.106862 -415.865819 -415.858143 -415.857199 -415.898496 26.243 -1368.103279 -1375.728769 -1383.433324 -1274.350297 21298 gdb_21299 COc1cc(on1)N 7.32459 1.299580 1.112580 2.5287 61.48 -0.2153 0.0272 0.2425 1018.8305 0.107562 -415.848190 -415.840676 -415.839732 -415.879870 27.410 -1357.040923 -1364.768069 -1372.472625 -1262.662315 21299 gdb_21300 COc1nc(on1)N 7.33551 1.367530 1.161850 1.8972 56.71 -0.2358 0.0183 0.2541 970.9285 0.096406 -431.921005 -431.913749 -431.912805 -431.952454 26.103 -1254.128820 -1261.128683 -1268.240242 -1165.982631 21300 gdb_21301 Cc1conc1OC 3.24345 1.975980 1.247030 2.0583 63.60 -0.2464 0.0054 0.2518 943.5861 0.118589 -399.792857 -399.785102 -399.784158 -399.825165 27.374 -1470.923139 -1479.388236 -1487.685787 -1370.561232 21301 gdb_21302 COc1c(con1)N 3.33322 2.000010 1.261890 2.8182 60.35 -0.2100 0.0097 0.2198 910.9810 0.107651 -415.834928 -415.827312 -415.826368 -415.866907 27.311 -1348.718899 -1356.382039 -1364.086594 -1254.527915 21302 gdb_21303 Cc1c(non1)OC 3.41872 1.939820 1.257070 3.5740 60.03 -0.2623 -0.0288 0.2335 924.0787 0.106345 -415.819330 -415.811701 -415.810757 -415.851552 26.581 -1338.931014 -1346.585996 -1354.290551 -1244.892515 21303 gdb_21304 COc1c(non1)N 3.53514 1.959950 1.272500 4.2512 56.77 -0.2360 -0.0181 0.2179 891.6123 0.095641 -431.867258 -431.859886 -431.858942 -431.898963 26.440 -1220.402094 -1227.329165 -1234.440725 -1132.416547 21304 gdb_21305 COCc1ccn[nH]1 6.99620 1.159410 1.013190 3.5653 67.56 -0.2316 0.0267 0.2583 1134.5239 0.132136 -379.928770 -379.921045 -379.920101 -379.961847 27.060 -1543.938831 -1553.311306 -1562.201853 -1437.321915 21305 gdb_21306 COCc1ccno1 7.47326 1.121460 0.987260 3.1795 64.03 -0.2523 -0.0078 0.2445 1141.2734 0.118523 -399.778965 -399.771278 -399.770334 -399.812418 26.275 -1462.205784 -1470.713551 -1479.011103 -1362.562375 21306 gdb_21307 COCc1cnn[nH]1 7.49361 1.113630 0.981540 5.6789 63.71 -0.2505 0.0011 0.2516 1141.3137 0.119628 -395.961333 -395.953606 -395.952662 -395.995437 26.255 -1415.768236 -1424.250275 -1432.547826 -1316.173145 21307 gdb_21308 COCc1cnno1 7.62003 1.125890 0.993230 4.6257 60.68 -0.2688 -0.0361 0.2327 1117.2712 0.105943 -415.820796 -415.813147 -415.812203 -415.853854 25.925 -1339.850942 -1347.493374 -1355.197929 -1246.337040 21308 gdb_21309 COCc1c[nH]nc1 7.24043 1.101700 0.968170 1.9987 67.03 -0.2319 0.0284 0.2603 1170.4481 0.131907 -379.925764 -379.917911 -379.916967 -379.959907 27.221 -1542.052539 -1551.344693 -1560.235240 -1436.104547 21309 gdb_21310 COCc1c[nH]nn1 7.43369 1.127010 0.990840 3.5220 63.39 -0.2486 0.0028 0.2515 1134.3074 0.119716 -395.964518 -395.956844 -395.955900 -395.997992 26.276 -1417.766852 -1426.282149 -1434.579700 -1317.776430 21310 gdb_21311 COCc1cnoc1 7.29344 1.100190 0.967620 3.9513 63.28 -0.2536 -0.0074 0.2462 1155.7001 0.118759 -399.775590 -399.767961 -399.767017 -399.808789 26.166 -1460.087941 -1468.632104 -1476.929655 -1360.285145 21311 gdb_21312 COCc1conn1 7.40596 1.125050 0.988840 3.9847 59.90 -0.2667 -0.0369 0.2298 1121.1068 0.106199 -415.819195 -415.811615 -415.810671 -415.852298 25.697 -1338.846300 -1346.532030 -1354.236586 -1245.360636 21312 gdb_21313 COCc1[nH]ncn1 7.28365 1.186460 1.033560 3.6593 62.78 -0.2547 0.0166 0.2714 1098.7737 0.120708 -395.993461 -395.985880 -395.984936 -396.026650 25.856 -1435.928845 -1444.502500 -1452.800052 -1335.759583 21313 gdb_21314 COCc1ncno1 7.30185 1.169070 1.054730 2.6375 59.86 -0.2751 -0.0308 0.2443 1085.6971 0.107287 -415.841140 -415.833706 -415.832762 -415.874209 24.985 -1352.616985 -1360.394331 -1368.098887 -1259.109986 21314 gdb_21315 COCc1cc[nH]n1 7.02743 1.119060 0.998680 1.4335 67.62 -0.2410 0.0246 0.2656 1155.5460 0.131858 -379.927819 -379.920071 -379.919127 -379.960953 27.284 -1543.342070 -1552.700112 -1561.590659 -1436.760922 21315 gdb_21316 COCc1nc[nH]n1 7.01851 1.140100 1.048140 2.2211 63.52 -0.2510 0.0066 0.2577 1113.6865 0.120463 -395.988737 -395.981183 -395.980239 -396.021735 25.955 -1432.964492 -1441.555090 -1449.852642 -1332.675376 21316 gdb_21317 COCc1cn[nH]n1 7.32756 1.129770 0.999410 1.3471 63.19 -0.2554 -0.0022 0.2532 1130.5948 0.120422 -395.969314 -395.961696 -395.960752 -396.002795 25.993 -1420.776385 -1429.326823 -1437.624374 -1320.790356 21317 gdb_21318 COCc1ccon1 7.15961 1.117690 0.998210 2.6136 63.63 -0.2620 -0.0095 0.2525 1138.4370 0.118773 -399.778053 -399.770508 -399.769564 -399.810918 26.212 -1461.633496 -1470.230369 -1478.527921 -1361.621111 21318 gdb_21319 COCc1ncon1 7.22389 1.138860 1.041530 1.2358 59.53 -0.2664 -0.0284 0.2380 1099.0620 0.107339 -415.840236 -415.832861 -415.831917 -415.872957 24.996 -1352.049717 -1359.864086 -1367.568642 -1258.324345 21319 gdb_21320 COCc1cnon1 7.26545 1.127770 1.000800 4.2018 59.71 -0.2775 -0.0440 0.2334 1115.9177 0.106617 -415.802122 -415.794642 -415.793698 -415.835263 25.329 -1328.132839 -1335.881320 -1343.585875 -1234.671021 21320 gdb_21321 COCc1nnon1 5.37146 1.383010 1.188060 2.2923 55.73 -0.2811 -0.0772 0.2039 963.3193 0.094438 -431.843426 -431.836092 -431.835147 -431.876309 24.684 -1205.447299 -1212.398216 -1219.509148 -1118.200958 21321 gdb_21322 c1c(nncn1)C#N 6.17146 1.643810 1.298060 3.4209 61.36 -0.2695 -0.1084 0.1611 826.9826 0.062434 -372.512005 -372.506124 -372.505180 -372.542237 20.790 -1122.567793 -1127.765450 -1133.098021 -1053.918308 21322 gdb_21323 c1c(ncnn1)C#N 6.35422 1.611770 1.285660 1.1057 61.26 -0.2694 -0.1184 0.1510 831.6792 0.062463 -372.511464 -372.505580 -372.504636 -372.541724 20.753 -1122.228310 -1127.424085 -1132.756656 -1053.596396 21323 gdb_21324 c1c(nnnn1)C#N 6.44755 1.626430 1.298800 2.3001 57.66 -0.2895 -0.1366 0.1529 811.6728 0.048552 -388.501028 -388.494972 -388.494028 -388.531571 20.810 -967.075455 -971.274118 -976.013693 -904.998500 21324 gdb_21325 c1cnnc(n1)C#N 6.17342 1.676680 1.318560 5.4057 61.34 -0.2694 -0.1043 0.1652 819.8218 0.062332 -372.510103 -372.504245 -372.503301 -372.540299 20.787 -1121.374271 -1126.586360 -1131.918932 -1052.702196 21325 gdb_21326 c1nc(nnn1)C#N 6.50189 1.667980 1.327440 3.0601 56.88 -0.2885 -0.1329 0.1556 799.6545 0.049541 -388.530284 -388.524364 -388.523420 -388.560637 20.332 -985.433859 -989.717862 -994.457438 -923.237676 21326 gdb_21327 c1cn[nH]c1CC#N 6.06491 1.396590 1.143620 3.4770 63.23 -0.2523 0.0087 0.2610 957.3764 0.098078 -357.677877 -357.671008 -357.670064 -357.711234 24.187 -1374.915517 -1382.159481 -1389.271041 -1288.478662 21327 gdb_21328 c1cnoc1CC#N 6.68145 1.307730 1.101070 0.6782 59.72 -0.2756 -0.0298 0.2458 972.4159 0.084760 -377.528708 -377.522036 -377.521092 -377.560612 23.313 -1293.581566 -1300.060596 -1306.579160 -1212.970504 21328 gdb_21329 c1c([nH]nn1)CC#N 6.30235 1.382270 1.145310 3.7185 59.43 -0.2718 -0.0144 0.2574 939.7352 0.085913 -373.711965 -373.705250 -373.704306 -373.744776 23.186 -1247.701873 -1254.153293 -1260.671856 -1167.299772 21329 gdb_21330 c1c(onn1)CC#N 6.09587 1.302710 1.200570 4.4490 56.77 -0.2968 -0.0602 0.2366 933.5945 0.072288 -393.566480 -393.559833 -393.558888 -393.598440 22.850 -1168.679664 -1174.285202 -1180.210142 -1094.481118 21330 gdb_21331 c1c(cn[nH]1)CC#N 6.32968 1.304630 1.088900 1.8108 62.67 -0.2550 0.0075 0.2626 992.0596 0.098189 -357.677693 -357.670853 -357.669909 -357.709972 24.240 -1374.800055 -1382.062217 -1389.173777 -1287.686746 21331 gdb_21332 c1c(nn[nH]1)CC#N 6.53595 1.329760 1.112490 2.2560 59.08 -0.2732 -0.0176 0.2556 961.1075 0.085913 -373.715897 -373.709224 -373.708280 -373.747982 23.291 -1250.169238 -1256.647013 -1263.165577 -1169.311566 21332 gdb_21333 c1c(con1)CC#N 5.93381 1.257480 1.129280 3.8542 59.34 -0.2806 -0.0302 0.2504 980.9715 0.084983 -377.524405 -377.517745 -377.516800 -377.556575 23.225 -1290.881394 -1297.367955 -1303.885891 -1210.437251 21333 gdb_21334 c1c(nno1)CC#N 6.51217 1.328080 1.110640 0.8884 55.62 -0.2933 -0.0573 0.2360 948.9942 0.072311 -393.568277 -393.561676 -393.560732 -393.600102 22.765 -1169.807298 -1175.441701 -1181.367269 -1095.524037 21334 gdb_21335 c1nc([nH]n1)CC#N 6.31635 1.417970 1.166300 1.4500 58.67 -0.2772 -0.0068 0.2705 927.4431 0.086673 -373.741645 -373.735025 -373.734081 -373.773596 22.944 -1266.326340 -1272.837373 -1279.355937 -1185.384581 21335 gdb_21336 c1nc(on1)CC#N 6.13551 1.358260 1.219710 3.5817 55.65 -0.3124 -0.0495 0.2629 917.4488 0.073381 -393.589944 -393.583438 -393.582494 -393.622005 22.109 -1183.403535 -1189.097552 -1195.023120 -1109.268367 21336 gdb_21337 c1c[nH]nc1CC#N 6.07103 1.298660 1.134820 4.8974 63.23 -0.2602 0.0050 0.2652 983.5901 0.098096 -357.680579 -357.673770 -357.672826 -357.712766 24.320 -1376.611046 -1383.892661 -1391.004220 -1289.440006 21337 gdb_21338 c1conc1CC#N 6.14140 1.297890 1.137840 2.9641 59.43 -0.2822 -0.0298 0.2524 966.9001 0.084900 -377.528500 -377.521876 -377.520932 -377.560396 23.284 -1293.451044 -1299.960195 -1306.478758 -1212.834962 21338 gdb_21339 c1nc(no1)CC#N 6.11484 1.322740 1.205080 3.5567 55.27 -0.3172 -0.0474 0.2697 927.7537 0.073488 -393.590734 -393.584289 -393.583344 -393.622398 22.083 -1183.899267 -1189.631562 -1195.556502 -1109.514978 21339 gdb_21340 c1c(non1)CC#N 6.22247 1.312540 1.138150 2.4341 55.63 -0.3257 -0.0650 0.2607 947.0141 0.072700 -393.549993 -393.543459 -393.542515 -393.582047 22.402 -1158.333923 -1164.010370 -1169.935937 -1084.194362 21340 gdb_21341 C(C#N)c1nnon1 6.12890 1.321250 1.210400 3.3270 52.36 -0.3429 -0.0929 0.2500 912.5936 0.060309 -409.591188 -409.584735 -409.583790 -409.623002 21.793 -1035.579985 -1040.418080 -1045.750024 -967.667196 21341 gdb_21342 c1cnn(c1)CC#N 6.14683 1.364510 1.186920 2.4712 64.03 -0.2590 -0.0010 0.2579 951.3275 0.097762 -357.667290 -357.660516 -357.659571 -357.699919 23.795 -1368.272079 -1375.575657 -1382.686589 -1281.378398 21342 gdb_21343 c1cn(nn1)CC#N 6.29057 1.353130 1.203120 2.9891 60.20 -0.2777 -0.0238 0.2539 930.5029 0.085655 -373.702060 -373.695456 -373.694512 -373.734047 22.872 -1241.486396 -1248.007469 -1254.526033 -1160.567228 21343 gdb_21344 c1ncn(n1)CC#N 5.86146 1.336880 1.277400 3.4624 59.36 -0.2844 -0.0194 0.2650 918.6362 0.086482 -373.726742 -373.720166 -373.719221 -373.758815 22.538 -1256.974573 -1263.513217 -1270.031153 -1176.109371 21344 gdb_21345 c1nncn1CC#N 5.86534 1.300410 1.244150 5.0385 59.12 -0.2679 -0.0174 0.2505 933.4766 0.085774 -373.713727 -373.707049 -373.706105 -373.746090 22.935 -1248.807543 -1255.282181 -1261.800745 -1168.124319 21345 gdb_21346 c1nnnn1CC#N 6.53947 1.369060 1.193670 3.7620 55.82 -0.3014 -0.0390 0.2624 911.2648 0.073556 -389.740401 -389.733867 -389.732923 -389.772769 21.939 -1116.941547 -1122.617366 -1128.542934 -1042.638834 21346 gdb_21347 c1cnn(n1)CC#N 5.73680 1.376410 1.311880 3.4886 60.16 -0.2836 -0.0277 0.2559 906.0150 0.086345 -373.709126 -373.702566 -373.701622 -373.741142 22.559 -1245.920375 -1252.469058 -1258.987622 -1165.019404 21347 gdb_21348 c1nnn(n1)CC#N 6.13951 1.375470 1.284210 2.9651 56.20 -0.3100 -0.0504 0.2596 892.5718 0.074165 -389.745661 -389.739240 -389.738295 -389.777451 21.648 -1120.242244 -1125.988972 -1131.913912 -1045.576831 21348 gdb_21349 C(C#N)n1nnnn1 6.20246 1.359510 1.306240 4.1157 52.50 -0.3394 -0.0731 0.2663 875.4255 0.061200 -405.763530 -405.757139 -405.756195 -405.795551 21.089 -982.851031 -987.727404 -993.059975 -914.707947 21349 gdb_21350 c1c2c([nH]cn2)n[nH]1 5.51236 2.283460 1.614610 1.3887 61.35 -0.2157 -0.0033 0.2125 709.8150 0.088990 -373.726304 -373.720901 -373.719957 -373.755521 21.374 -1256.699724 -1263.974436 -1270.492999 -1174.042356 21350 gdb_21351 c1c2c([nH]nn2)n[nH]1 5.70317 2.274460 1.626000 3.5268 58.06 -0.2387 -0.0384 0.2003 691.2241 0.076723 -389.736939 -389.731729 -389.730785 -389.766056 20.322 -1114.769111 -1121.275752 -1127.201319 -1038.426366 21351 gdb_21352 c1c2c(n[nH]1)onn2 5.59954 2.307720 1.634210 5.1214 55.12 -0.2632 -0.0664 0.1968 676.9491 0.063012 -409.595840 -409.590584 -409.589640 -409.625042 20.007 -1038.499157 -1044.088380 -1049.420951 -968.947315 21352 gdb_21353 c1c2c(nc[nH]2)n[nH]1 5.51442 2.285600 1.615860 5.3453 61.48 -0.2177 -0.0046 0.2131 709.6982 0.088859 -373.724017 -373.718559 -373.717615 -373.753280 21.498 -1255.264611 -1262.504810 -1269.023373 -1172.636108 21353 gdb_21354 c1c2c(c[nH]1)nn[nH]2 5.60739 2.202180 1.581200 5.2913 62.74 -0.2005 -0.0192 0.1814 720.4594 0.087897 -373.696899 -373.691343 -373.690399 -373.726225 22.040 -1238.247822 -1245.426525 -1251.945088 -1155.658852 21354 gdb_21355 c1c2c(c[nH]1)onn2 5.52632 2.233010 1.590380 5.6282 59.48 -0.2225 -0.0476 0.1748 705.1751 0.074590 -393.557623 -393.552206 -393.551262 -393.586874 21.318 -1163.121817 -1169.499191 -1175.424758 -1087.223348 21355 gdb_21356 c1c2c(n[nH]1)nno2 5.56776 2.305500 1.630390 4.7699 55.46 -0.2536 -0.0695 0.1841 678.1247 0.062881 -409.593405 -409.588115 -409.587171 -409.622637 20.114 -1036.971173 -1042.539060 -1047.871632 -967.438155 21356 gdb_21357 c1c[nH]c2c1[nH]nc2 5.46592 2.177140 1.556980 2.6588 65.47 -0.2014 0.0129 0.2143 744.0731 0.100352 -357.670079 -357.664327 -357.663383 -357.699560 22.859 -1370.022202 -1377.967093 -1385.078653 -1281.153122 21357 gdb_21358 c1c[nH]c2c1onc2 5.48549 2.207250 1.573930 4.8924 61.99 -0.2200 -0.0135 0.2065 726.0851 0.087396 -377.520764 -377.515322 -377.514378 -377.550081 21.485 -1288.596634 -1295.847501 -1302.366064 -1206.362207 21358 gdb_21359 c1c[nH]c2c1[nH]nn2 5.53718 2.249420 1.599600 3.9131 61.84 -0.2179 -0.0099 0.2079 715.3371 0.088264 -373.706664 -373.701168 -373.700224 -373.735963 21.713 -1244.375447 -1251.591801 -1258.110364 -1161.769535 21359 gdb_21360 c1c[nH]c2c1onn2 5.48270 2.280940 1.610810 5.0884 59.04 -0.2352 -0.0424 0.1928 699.5824 0.074644 -393.562530 -393.557075 -393.556131 -393.591841 21.191 -1166.201004 -1172.554532 -1178.480100 -1090.340186 21360 gdb_21361 c1c[nH]c2c1cn[nH]2 5.46798 2.175310 1.556210 3.8066 64.65 -0.1989 0.0257 0.2246 744.8473 0.099762 -357.665928 -357.659906 -357.658962 -357.695713 23.320 -1367.417412 -1375.192876 -1382.304436 -1278.739095 21361 gdb_21362 c1c[nH]c2c1nn[nH]2 5.52303 2.239340 1.593320 5.9818 61.27 -0.2142 0.0001 0.2143 717.6804 0.087591 -373.698851 -373.693119 -373.692175 -373.728371 22.260 -1239.472720 -1246.540981 -1253.059544 -1157.005487 21362 gdb_21363 c1c[nH]c2c1cno2 5.48716 2.211610 1.576290 3.6123 60.96 -0.2170 -0.0003 0.2166 725.9104 0.087163 -377.520646 -377.515168 -377.514224 -377.549981 21.658 -1288.522588 -1295.750864 -1302.269428 -1206.299456 21363 gdb_21364 N1C=CC2=C1ON=N2 3.81987 2.021640 1.321990 4.0274 66.42 -0.2015 -0.0678 0.1337 822.0205 0.073112 -393.601837 -393.595327 -393.594383 -393.632626 23.759 -1190.866500 -1196.558007 -1202.483574 -1115.933140 21364 gdb_21365 c1cn2cnnc2[nH]1 5.60904 2.323720 1.643040 6.0599 60.27 -0.2147 0.0049 0.2196 701.8750 0.087729 -373.719115 -373.713605 -373.712661 -373.748474 21.496 -1252.188562 -1259.396130 -1265.914694 -1169.620300 21365 gdb_21366 c1cn2c([nH]1)ncn2 5.54745 2.391480 1.671080 4.2560 60.20 -0.2246 0.0124 0.2370 694.1774 0.088580 -373.732806 -373.727447 -373.726503 -373.762037 20.940 -1260.779788 -1268.082110 -1274.600673 -1178.131205 21366 gdb_21367 c1cn2c([nH]1)nnn2 5.71102 2.376210 1.678030 6.9887 56.62 -0.2434 -0.0160 0.2275 677.7070 0.075763 -389.744309 -389.739047 -389.738103 -389.773489 20.266 -1119.393852 -1125.867863 -1131.793430 -1043.090640 21367 gdb_21368 c1c2c([nH]n1)nc[nH]2 5.59430 2.247160 1.603180 3.0211 60.96 -0.2197 -0.0013 0.2184 713.1172 0.089197 -373.727769 -373.722354 -373.721410 -373.757031 21.241 -1257.619025 -1264.886207 -1271.404770 -1174.989895 21368 gdb_21369 c1[nH]c2c(n1)[nH]nn2 5.66280 2.317300 1.644390 2.9972 57.25 -0.2359 -0.0239 0.2120 685.7505 0.076981 -389.760779 -389.755583 -389.754639 -389.789897 20.159 -1129.728926 -1136.244351 -1142.169919 -1053.386808 21369 gdb_21370 c1[nH]c2c(n1)onn2 5.61066 2.352620 1.657580 5.3802 54.42 -0.2517 -0.0567 0.1950 670.1410 0.063180 -409.614632 -409.609409 -409.608465 -409.643810 19.827 -1050.291306 -1055.901237 -1061.233808 -980.724403 21370 gdb_21371 c1c2c([nH]cn2)[nH]n1 5.58004 2.237380 1.597030 5.0688 60.61 -0.2180 0.0107 0.2287 715.3793 0.088518 -373.720124 -373.714460 -373.713515 -373.749627 21.779 -1252.821719 -1259.932650 -1266.450586 -1170.343818 21371 gdb_21372 c1[nH]c2c(n1)nn[nH]2 5.64401 2.310530 1.639400 7.3658 57.23 -0.2329 -0.0141 0.2188 687.7787 0.076206 -389.752611 -389.747197 -389.746253 -389.781903 20.787 -1124.603432 -1130.982061 -1136.907629 -1048.370501 21372 gdb_21373 c1c2c([nH]cn2)no1 5.55090 2.279520 1.615930 2.8529 57.61 -0.2353 -0.0348 0.2005 696.2541 0.075762 -393.573283 -393.568098 -393.567154 -393.602404 20.246 -1172.948608 -1179.471564 -1185.397131 -1096.968563 21373 gdb_21374 c1[nH]c2c(n1)n[nH]n2 5.60572 2.360500 1.661050 3.5133 57.16 -0.2449 -0.0281 0.2168 681.0558 0.077373 -389.764117 -389.758908 -389.757964 -389.793225 20.126 -1131.823551 -1138.330819 -1144.256386 -1055.475158 21374 gdb_21375 c1c2c(nc[nH]2)no1 5.55927 2.281690 1.617730 6.3662 57.62 -0.2365 -0.0370 0.1995 695.9636 0.075647 -393.570228 -393.564977 -393.564033 -393.599408 20.372 -1171.031568 -1177.513108 -1183.438676 -1095.088546 21375 gdb_21376 c1[nH]c2c(n1)non2 5.55601 2.360180 1.656500 5.7129 53.80 -0.2738 -0.0676 0.2062 670.5099 0.063527 -409.594958 -409.589907 -409.588962 -409.623997 19.402 -1037.945694 -1043.663556 -1048.995500 -968.291568 21376 gdb_21377 c1cn2c(n1)[nH]cn2 5.54234 2.387760 1.668800 2.9309 60.57 -0.2130 0.0031 0.2160 694.9952 0.088427 -373.726007 -373.720669 -373.719725 -373.755213 20.968 -1256.513354 -1263.828854 -1270.347417 -1173.849083 21377 gdb_21378 c1[nH]c2nncn2n1 5.72058 2.378010 1.679750 5.3603 56.27 -0.2400 -0.0172 0.2228 676.2929 0.076398 -389.755798 -389.750605 -389.749661 -389.784946 19.943 -1126.603303 -1133.120612 -1139.046179 -1050.280011 21378 gdb_21379 c1[nH]c2ncnn2n1 5.67019 2.454350 1.712910 4.7734 56.14 -0.2537 -0.0105 0.2431 667.8310 0.077156 -389.768221 -389.763148 -389.762204 -389.797278 19.432 -1134.398848 -1140.991457 -1146.917025 -1058.018452 21379 gdb_21380 c1[nH]c2nnnn2n1 5.83027 2.438280 1.719260 7.1018 52.61 -0.2753 -0.0364 0.2389 651.9191 0.064224 -405.777661 -405.772665 -405.771721 -405.806683 18.837 -991.718361 -997.470109 -1002.802680 -921.693377 21380 gdb_21381 c1nc2c(o1)n[nH]n2 5.69018 2.399120 1.687590 1.0849 52.81 -0.2655 -0.0463 0.2193 660.8260 0.064901 -409.628674 -409.623779 -409.622835 -409.657618 18.611 -1059.102788 -1064.918541 -1070.251112 -989.389048 21381 gdb_21382 c1coc2c1[nH]nc2 5.54143 2.213430 1.581660 2.5751 61.23 -0.2193 -0.0066 0.2127 722.6689 0.088099 -377.535303 -377.529972 -377.529028 -377.564535 21.066 -1297.719987 -1305.040507 -1311.559071 -1215.432222 21382 gdb_21383 c1c2c(cn[nH]2)[nH]n1 5.70091 2.170390 1.571940 0.0005 60.98 -0.2261 -0.0129 0.2132 722.5761 0.089037 -373.705404 -373.699893 -373.698948 -373.734759 21.439 -1243.584786 -1250.791727 -1257.309663 -1161.014014 21383 gdb_21384 c1c2c(cn[nH]2)on1 5.72229 2.199280 1.588690 2.9526 57.40 -0.2541 -0.0393 0.2148 705.0485 0.076037 -393.553724 -393.548529 -393.547585 -393.582908 20.069 -1160.675159 -1167.191840 -1173.117408 -1084.734648 21384 gdb_21385 c1c2c([nH]n1)nco2 5.66967 2.279960 1.626060 0.9310 56.83 -0.2381 -0.0236 0.2145 693.0054 0.076712 -393.592389 -393.587279 -393.586335 -393.621501 19.719 -1184.937795 -1191.507814 -1197.433382 -1108.952103 21385 gdb_21386 c1c2c([nH]n1)nno2 5.73061 2.270850 1.626370 2.4120 54.41 -0.2664 -0.0688 0.1976 678.8484 0.063240 -409.592460 -409.587259 -409.586315 -409.621630 19.775 -1036.378177 -1042.001912 -1047.334484 -966.806254 21386 gdb_21387 c1c2cn[nH]c2[nH]n1 5.69825 2.169150 1.571090 2.3663 60.32 -0.2308 0.0013 0.2321 723.2513 0.088595 -373.703881 -373.698171 -373.697227 -373.733447 21.785 -1242.629090 -1249.711156 -1256.229720 -1160.190722 21387 gdb_21388 c1c2c([nH]n1)[nH]nn2 5.75836 2.232070 1.608560 4.5115 57.08 -0.2500 -0.0243 0.2257 696.5100 0.076280 -389.734638 -389.729179 -389.728235 -389.763987 20.810 -1113.325213 -1119.675604 -1125.601171 -1037.128050 21388 gdb_21389 c1coc2c1cn[nH]2 5.54799 2.219090 1.585090 1.7521 60.32 -0.2176 0.0090 0.2266 722.1667 0.087807 -377.533665 -377.528259 -377.527315 -377.562959 21.284 -1296.692128 -1303.965585 -1310.484148 -1214.443268 21389 gdb_21390 c1cn2cn[nH]c2n1 5.63447 2.332020 1.649370 1.8035 60.56 -0.2122 -0.0010 0.2113 699.8823 0.088352 -373.725805 -373.720385 -373.719441 -373.755095 21.100 -1256.386597 -1263.650641 -1270.169205 -1173.775037 21390 gdb_21391 c1n[nH]c2n1cnn2 5.83270 2.320170 1.659890 3.9510 56.25 -0.2344 -0.0237 0.2108 681.1339 0.076194 -389.754143 -389.748837 -389.747893 -389.783411 20.161 -1125.564776 -1132.011176 -1137.936743 -1049.316785 21391 gdb_21392 c1nc2[nH]ncn2n1 5.75921 2.390510 1.689320 1.6957 56.18 -0.2479 -0.0150 0.2329 673.2954 0.077172 -389.769144 -389.764024 -389.763080 -389.798250 19.502 -1134.978038 -1141.541155 -1147.466722 -1058.628391 21392 gdb_21393 c1n[nH]c2n1nnn2 5.94156 2.370380 1.694400 4.4321 52.61 -0.2675 -0.0446 0.2229 657.6001 0.064126 -405.777157 -405.772088 -405.771144 -405.806252 18.991 -991.402097 -997.108036 -1002.440607 -921.422920 21393 gdb_21394 c12c(nn[nH]1)nn[nH]2 5.82582 2.303670 1.650870 6.5394 53.85 -0.2664 -0.0481 0.2183 669.4452 0.063813 -405.764528 -405.759283 -405.758339 -405.793707 19.907 -983.477285 -989.072783 -994.405355 -913.550820 21394 gdb_21395 c1cn2c(n1)[nH]nn2 5.71768 2.384900 1.682930 0.6669 57.44 -0.2326 -0.0358 0.1968 676.3168 0.076037 -389.740844 -389.735657 -389.734713 -389.769962 20.023 -1117.219534 -1123.740607 -1129.666175 -1040.877416 21395 gdb_21396 c1nnc2n1nn[nH]2 5.91908 2.369950 1.692350 2.5774 53.07 -0.2594 -0.0583 0.2011 658.3069 0.063788 -405.766982 -405.761896 -405.760952 -405.796082 19.148 -985.017193 -990.712464 -996.045036 -915.041154 21396 gdb_21397 c1nc2[nH]nnn2n1 5.84856 2.450840 1.727100 3.0172 52.99 -0.2741 -0.0506 0.2235 649.6559 0.064656 -405.781165 -405.776232 -405.775287 -405.810142 18.544 -993.917153 -999.708433 -1005.040377 -923.863930 21397 gdb_21398 N=C1N=CN=NC=N1 3.75353 2.471720 1.777930 2.6405 59.84 -0.2493 -0.1302 0.1190 696.9145 0.073265 -389.702476 -389.696474 -389.695530 -389.732594 22.052 -1093.143268 -1099.152922 -1105.078490 -1017.428660 21398 gdb_21399 N=C1NC(=N)C=NO1 3.95306 2.059810 1.354190 2.0160 62.50 -0.2577 -0.0746 0.1830 823.6523 0.085494 -410.823556 -410.817126 -410.816182 -410.854434 23.980 -1181.050377 -1187.680009 -1194.198573 -1099.179277 21399 gdb_21400 N=C1NC(=N)N=NO1 4.11648 2.060570 1.373190 0.4344 59.88 -0.2686 -0.1032 0.1654 801.4266 0.072382 -426.859050 -426.852461 -426.851517 -426.890329 23.888 -1054.719010 -1060.359688 -1066.285256 -979.476916 21400 gdb_21401 N=C1NC(=NO1)C#C 7.20131 1.385590 1.162010 3.6485 63.25 -0.2326 -0.0517 0.1809 931.8065 0.071917 -393.535287 -393.528521 -393.527576 -393.566227 24.970 -1149.105776 -1154.636640 -1160.561580 -1074.267170 21401 gdb_21402 N=C1NC(=NO1)C#N 7.21548 1.391780 1.166730 1.8013 57.47 -0.2568 -0.0800 0.1768 905.9751 0.061320 -409.631512 -409.625070 -409.624126 -409.662279 23.081 -1060.883658 -1065.728655 -1071.061227 -992.313867 21402 gdb_21403 N=C1NC(=O)C=NO1 3.96449 2.062410 1.356650 0.4888 56.64 -0.2741 -0.0856 0.1885 805.0577 0.073172 -430.722352 -430.716084 -430.715140 -430.753099 23.001 -1129.814894 -1135.657631 -1141.583198 -1054.599156 21403 gdb_21404 N=C1NC(=O)N=NO1 4.06057 2.060630 1.366940 1.3691 54.21 -0.2863 -0.1140 0.1723 787.8436 0.059717 -446.755759 -446.749156 -446.748212 -446.787098 23.285 -1002.173916 -1006.917257 -1012.249828 -933.707037 21404 gdb_21405 N=C1NC(=O)NN=C1 3.93016 2.054480 1.349190 2.3076 60.79 -0.2539 -0.0624 0.1915 820.6481 0.087208 -410.883197 -410.876928 -410.875984 -410.913770 23.509 -1218.475641 -1225.206302 -1231.724866 -1136.413151 21405 gdb_21406 N=C1NC(=O)NN=N1 4.11162 2.070360 1.376990 1.0489 57.31 -0.2730 -0.0862 0.1867 793.8778 0.074512 -426.909328 -426.903066 -426.902122 -426.940189 22.820 -1086.268907 -1092.114781 -1098.040349 -1010.764514 21406 gdb_21407 N=C1NC(=O)ON=C1 3.97536 2.066920 1.359880 3.5832 56.77 -0.2862 -0.0830 0.2032 804.1846 0.073601 -430.728052 -430.721874 -430.720930 -430.758657 22.735 -1133.391696 -1139.290908 -1145.216475 -1058.086851 21407 gdb_21408 N=C1NC(=O)ON=N1 4.14372 2.065690 1.378490 2.4237 54.01 -0.2997 -0.1124 0.1872 782.1313 0.060418 -446.762348 -446.755988 -446.755043 -446.793388 22.687 -1006.308573 -1011.204398 -1016.536342 -937.654068 21408 gdb_21409 N=C1NC(C=O)=NO1 7.49315 1.333750 1.132220 3.1569 56.94 -0.2459 -0.0984 0.1475 942.3165 0.071748 -430.706296 -430.699487 -430.698543 -430.737646 23.965 -1119.739610 -1125.242864 -1131.168431 -1044.902259 21409 gdb_21410 N=C1NC=NN1C=O 3.73829 2.065590 1.330450 6.4929 59.91 -0.2277 -0.0312 0.1965 831.0510 0.085364 -410.864528 -410.857836 -410.856892 -410.895533 24.182 -1206.760675 -1213.225901 -1219.744464 -1124.969270 21410 gdb_21411 N=C1NC=NNC1=N 3.33929 2.450580 1.413360 4.1639 66.36 -0.2143 -0.0255 0.1888 804.5524 0.098644 -390.958302 -390.951658 -390.950714 -390.989325 25.070 -1253.333766 -1260.717664 -1267.829224 -1164.816091 21411 gdb_21412 N=C1NC=NNC1=O 3.34926 2.471700 1.422170 5.3512 61.06 -0.2313 -0.0378 0.1935 785.6041 0.086834 -410.863811 -410.857463 -410.856519 -410.894448 23.781 -1206.310751 -1212.991840 -1219.510403 -1124.288423 21412 gdb_21413 N=C1NC=NOC1=N 3.36597 2.503400 1.435650 2.5692 61.18 -0.2486 -0.0495 0.1991 781.7417 0.085816 -410.821531 -410.815086 -410.814142 -410.852414 23.884 -1179.779671 -1186.399891 -1192.918454 -1097.911709 21413 gdb_21414 N=C1NC=NOC1=O 3.40310 2.513100 1.445580 4.3374 56.24 -0.2626 -0.0654 0.1973 763.3071 0.073645 -430.719672 -430.713426 -430.712481 -430.750293 22.896 -1128.133170 -1133.989712 -1139.914652 -1052.838365 21414 gdb_21415 N=C1NN=C(N1)C#N 6.93736 1.389410 1.157580 2.9857 62.44 -0.2253 -0.0581 0.1673 924.4461 0.074220 -389.777793 -389.771024 -389.770080 -389.808797 24.409 -1140.405364 -1145.933718 -1151.859285 -1065.246728 21415 gdb_21416 N=C1NN=CC(=O)N1 3.89942 2.055610 1.346030 3.1488 60.71 -0.2482 -0.0649 0.1834 822.2064 0.086764 -410.874458 -410.868096 -410.867152 -410.905101 23.876 -1212.991840 -1219.664143 -1226.182706 -1130.973276 21416 gdb_21417 N=C1NN=CC(=O)O1 3.92711 2.132520 1.382040 1.9907 57.67 -0.2599 -0.0833 0.1766 793.8213 0.073666 -430.743841 -430.737576 -430.736632 -430.774644 22.860 -1143.299435 -1149.144054 -1155.069621 -1068.118837 21417 gdb_21418 N=C1NN=CN1C=O 3.71261 2.050190 1.320810 2.9468 59.10 -0.2262 -0.0452 0.1810 833.2076 0.085249 -410.867058 -410.860127 -410.859183 -410.898573 24.353 -1208.348273 -1214.663524 -1221.182087 -1126.876897 21418 gdb_21419 N=C1NN=CNC1=O 3.35236 2.470590 1.422360 4.1659 61.22 -0.2261 -0.0401 0.1860 785.3570 0.086691 -410.863551 -410.857148 -410.856204 -410.894307 23.891 -1206.147599 -1212.794174 -1219.312738 -1124.199944 21419 gdb_21420 N=C1NN=NC(=N)N1 4.06655 2.068680 1.371160 2.9121 63.18 -0.2573 -0.0774 0.1798 814.0641 0.086354 -407.001711 -406.995166 -406.994221 -407.032827 24.206 -1131.969133 -1138.525974 -1145.043910 -1049.887190 21420 gdb_21421 N=C1NN=NC(=O)N1 4.06028 2.074960 1.373200 4.4600 57.09 -0.2696 -0.0879 0.1816 796.4640 0.074100 -426.898652 -426.892342 -426.891398 -426.929466 23.115 -1079.569621 -1085.385375 -1091.310942 -1004.035735 21421 gdb_21422 N=C1NN=NC(=O)O1 4.09515 2.153660 1.411400 3.2430 53.82 -0.2893 -0.1060 0.1833 768.0686 0.061051 -446.767404 -446.761197 -446.760253 -446.798442 22.012 -1009.481258 -1014.473093 -1019.805664 -940.825499 21422 gdb_21423 N=C1NN=NN1C=O 3.76050 2.079410 1.339000 4.8996 56.33 -0.2517 -0.0646 0.1871 813.2708 0.072697 -426.878733 -426.872054 -426.871110 -426.909816 23.506 -1067.070269 -1072.654472 -1078.580039 -991.705183 21423 gdb_21424 N=C1NN=NNC1=N 3.40664 2.449750 1.425010 1.8090 63.27 -0.2419 -0.0400 0.2019 784.9944 0.085953 -406.966498 -406.959911 -406.958967 -406.997650 24.289 -1109.872658 -1116.403144 -1122.921708 -1027.813306 21424 gdb_21425 N=C1NN=NNC1=O 3.41574 2.468850 1.433050 2.8232 57.99 -0.2573 -0.0559 0.2013 766.5885 0.073994 -426.869780 -426.863460 -426.862516 -426.900551 23.108 -1061.452181 -1067.261660 -1073.187227 -985.891313 21425 gdb_21426 N=C1OC(=O)NN=C1 3.91797 2.139110 1.383660 1.6055 57.24 -0.2698 -0.0757 0.1941 792.9284 0.073944 -430.750224 -430.744015 -430.743071 -430.780934 22.630 -1147.304825 -1153.184584 -1159.110152 -1072.065869 21426 gdb_21427 N=C1OC(=O)NN=N1 4.11621 2.157400 1.415500 2.8532 53.79 -0.2932 -0.1042 0.1890 766.2826 0.061258 -446.771668 -446.765412 -446.764468 -446.803669 21.836 -1012.156957 -1017.118043 -1022.450614 -944.105488 21427 gdb_21428 N=C1OC(=O)ON=C1 3.96408 2.152750 1.395110 2.6095 53.08 -0.3116 -0.0958 0.2158 776.7485 0.060237 -450.594118 -450.587979 -450.587035 -450.624914 21.868 -1061.617844 -1066.652976 -1071.985547 -993.170417 21428 gdb_21429 N=C1OC(=O)ON=N1 4.13770 2.145800 1.413010 2.9986 50.57 -0.3201 -0.1300 0.1902 756.6112 0.046864 -466.623743 -466.617262 -466.616318 -466.656514 21.926 -931.603626 -935.534970 -940.274546 -870.772904 21429 gdb_21430 N=C1OC=NN1C=O 3.88151 2.042320 1.338200 4.0000 55.82 -0.2528 -0.0438 0.2090 814.2098 0.072975 -430.738041 -430.731698 -430.730754 -430.768866 22.584 -1139.659883 -1145.455556 -1151.381124 -1064.493090 21430 gdb_21431 N=C1OC=NOC1=N 3.29504 2.597820 1.452590 2.9771 57.28 -0.2737 -0.0640 0.2098 763.8764 0.072266 -430.679574 -430.673160 -430.672215 -430.710980 22.968 -1102.971314 -1108.722434 -1114.647374 -1028.169104 21431 gdb_21432 N=C1OC=NOC1=O 3.33170 2.604880 1.461900 4.6465 52.11 -0.2926 -0.0810 0.2116 745.8506 0.060182 -450.577594 -450.571381 -450.570436 -450.608552 22.038 -1051.248885 -1056.237582 -1061.569525 -982.903115 21432 gdb_21433 N=C1ON=C(O1)C#C 7.13450 1.437480 1.196420 2.4823 59.63 -0.2595 -0.0665 0.1930 899.4750 0.059464 -413.403604 -413.397192 -413.396248 -413.434307 23.325 -1078.744447 -1083.608897 -1088.941468 -1010.494685 21433 gdb_21434 N=C1ON=C(O1)C#N 7.16725 1.441900 1.200400 1.8842 53.81 -0.2872 -0.0964 0.1908 875.0226 0.048795 -429.496954 -429.490856 -429.489912 -429.527486 21.512 -988.718241 -992.890548 -997.630123 -926.738549 21434 gdb_21435 N=C1ON=C(O1)C=O 7.44217 1.377830 1.162590 1.0488 52.92 -0.2763 -0.1104 0.1659 911.3052 0.059374 -450.576123 -450.569679 -450.568735 -450.607185 22.355 -1050.325819 -1055.169561 -1060.502133 -982.045310 21435 gdb_21436 N=C1ON=C2CCN12 4.16439 2.229590 1.489920 4.3296 61.63 -0.2257 -0.0017 0.2240 785.9744 0.097226 -394.733078 -394.726842 -394.725898 -394.763659 23.260 -1272.878789 -1280.519338 -1287.630898 -1184.443945 21436 gdb_21437 N=C1ON=CC(=O)O1 3.97168 2.149850 1.394830 2.4557 52.98 -0.2958 -0.1052 0.1906 777.1718 0.059858 -450.584081 -450.577812 -450.576867 -450.615389 22.105 -1055.319536 -1060.273092 -1065.605036 -987.193394 21437 gdb_21438 N=C1ON=CN1C=O 3.81539 2.028440 1.324350 0.1694 55.38 -0.2595 -0.0604 0.1991 818.9493 0.072696 -430.724394 -430.718006 -430.717062 -430.755229 22.754 -1131.096268 -1136.863703 -1142.789270 -1055.935750 21438 gdb_21439 N=C1ON=CNC1=O 3.32550 2.524240 1.435000 4.0500 56.84 -0.2612 -0.0634 0.1978 768.1838 0.073080 -430.712490 -430.706125 -430.705181 -430.743483 23.082 -1123.626401 -1129.408268 -1135.333836 -1048.565029 21439 gdb_21440 N=C1ON=COC1=O 3.33703 2.602580 1.462200 2.5775 52.32 -0.2859 -0.0832 0.2028 745.5640 0.060068 -450.577960 -450.571705 -450.570761 -450.609117 22.068 -1051.478553 -1056.440894 -1061.773466 -983.257657 21440 gdb_21441 N=C1ON=NC(=O)O1 4.10845 2.150520 1.432420 1.9581 50.36 -0.3061 -0.1318 0.1744 752.6829 0.046446 -466.615089 -466.608570 -466.607625 -466.646789 22.292 -926.173164 -930.080662 -934.819610 -864.670379 21441 gdb_21442 N=C1ON=NN1C=O 3.86464 2.058910 1.343270 2.2922 52.53 -0.2825 -0.0850 0.1975 798.9926 0.059800 -446.739118 -446.732744 -446.731800 -446.769999 22.267 -991.731539 -996.618579 -1001.951150 -922.977260 21442 gdb_21443 N=C1ON=NNC1=O 3.38615 2.521500 1.445280 1.7773 53.93 -0.2911 -0.0830 0.2081 749.9675 0.060103 -446.722948 -446.716556 -446.715612 -446.754146 22.650 -981.584718 -986.460463 -991.793035 -913.029360 21443 gdb_21444 N=C1ON=NOC1=N 3.34335 2.571560 1.453550 0.5198 55.15 -0.3006 -0.0777 0.2229 750.1143 0.058452 -446.672749 -446.666195 -446.665251 -446.704661 22.920 -950.084394 -954.858482 -960.191054 -881.977077 21444 gdb_21445 N=C1ON=NOC1=O 3.38293 2.573680 1.461660 2.2456 49.95 -0.3165 -0.0974 0.2191 732.6491 0.046269 -466.569063 -466.562679 -466.561735 -466.600591 22.069 -897.291434 -901.283647 -906.023222 -835.680718 21445 gdb_21446 c1cnoc1NC=N 5.92523 1.506560 1.201150 5.5158 65.75 -0.2206 -0.0130 0.2076 929.9795 0.097008 -394.768122 -394.761219 -394.760275 -394.800184 24.697 -1294.869214 -1302.091215 -1309.202775 -1207.363712 21446 gdb_21447 c1c(onn1)NC=N 6.21336 1.480770 1.195790 6.3944 62.34 -0.2364 -0.0340 0.2024 915.2380 0.084302 -410.810537 -410.803618 -410.802673 -410.842366 24.425 -1172.880837 -1179.203618 -1185.721554 -1091.606499 21447 gdb_21448 c1c(cn[nH]1)NC=N 5.83093 1.436060 1.152280 4.6696 67.38 -0.1994 0.0190 0.2185 967.1903 0.110525 -374.916726 -374.909735 -374.908791 -374.948250 25.810 -1375.848623 -1383.903956 -1391.608512 -1281.267956 21448 gdb_21449 c1c(nn[nH]1)NC=N 6.04860 1.480080 1.189110 2.4804 63.02 -0.2154 0.0023 0.2177 928.1903 0.098744 -390.963176 -390.956532 -390.955588 -390.994266 24.402 -1256.392245 -1263.776143 -1270.887703 -1167.916613 21449 gdb_21450 c1c(con1)NC=N 5.90298 1.448420 1.163040 4.9379 62.63 -0.2201 -0.0086 0.2115 944.8917 0.097442 -394.768942 -394.762214 -394.761269 -394.800175 24.584 -1295.383771 -1302.715587 -1309.826519 -1207.358064 21450 gdb_21451 c1c(nno1)NC=N 6.02789 1.492160 1.196080 4.3025 59.18 -0.2323 -0.0364 0.1960 909.9254 0.085140 -410.815982 -410.809406 -410.808462 -410.847069 23.775 -1176.297623 -1182.835640 -1189.354203 -1094.557674 21451 gdb_21452 c1nc([nH]n1)NC=N 5.88971 1.592400 1.253490 4.4329 62.61 -0.2288 -0.0109 0.2180 890.9443 0.099751 -390.996440 -390.989999 -390.989055 -391.027202 23.724 -1277.265704 -1284.776987 -1291.888546 -1188.584250 21452 gdb_21453 c1nc(on1)NC=N 6.13458 1.545800 1.234680 4.2460 60.27 -0.2479 -0.0263 0.2215 894.7681 0.085999 -410.838563 -410.831980 -410.831036 -410.869964 23.166 -1190.467404 -1197.001028 -1203.519591 -1108.924492 21453 gdb_21454 c1c[nH]nc1NC=N 5.92279 1.455090 1.168110 1.2650 67.34 -0.2036 0.0171 0.2207 958.8304 0.110728 -374.925730 -374.918845 -374.917901 -374.957066 25.587 -1381.498714 -1389.620563 -1397.325119 -1286.800076 21454 gdb_21455 c1[nH]nc(n1)NC=N 6.17555 1.473100 1.189390 1.7956 63.25 -0.2166 0.0079 0.2244 935.3776 0.098978 -390.983282 -390.976499 -390.975555 -391.014862 24.342 -1269.008941 -1276.305615 -1283.417175 -1180.840789 21455 gdb_21456 c1c(n[nH]n1)NC=N 6.00177 1.483130 1.189250 2.7720 62.94 -0.2197 -0.0034 0.2163 928.6425 0.099249 -390.966483 -390.959784 -390.958839 -390.997704 24.321 -1258.467417 -1265.816802 -1272.927734 -1170.073989 21456 gdb_21457 C(=N)Nc1n[nH]nn1 6.30241 1.480570 1.198920 4.1285 59.75 -0.2352 -0.0248 0.2104 913.6830 0.086606 -406.997871 -406.991156 -406.990212 -407.029940 23.399 -1129.559498 -1136.009663 -1142.528227 -1048.075572 21457 gdb_21458 c1conc1NC=N 5.99294 1.454340 1.170330 2.2797 63.11 -0.2316 -0.0117 0.2198 941.8885 0.097733 -394.776004 -394.769362 -394.768418 -394.807251 24.297 -1299.815240 -1307.201021 -1314.312580 -1211.798318 21458 gdb_21459 c1nc(no1)NC=N 6.24485 1.481160 1.197200 3.4125 59.19 -0.2434 -0.0234 0.2200 916.1295 0.085827 -410.835501 -410.828917 -410.827973 -410.866816 23.309 -1188.545972 -1195.078968 -1201.597531 -1106.949094 21459 gdb_21460 c1c(non1)NC=N 5.96304 1.486150 1.189650 4.9053 59.20 -0.2488 -0.0416 0.2072 914.1899 0.085554 -410.799378 -410.792859 -410.791915 -410.830552 23.431 -1165.878464 -1172.452248 -1178.970812 -1084.193107 21460 gdb_21461 C(=N)Nc1nnon1 6.38673 1.479090 1.200960 4.7118 55.99 -0.2611 -0.0667 0.1944 898.2312 0.072809 -426.837224 -426.830677 -426.829732 -426.868581 22.859 -1041.022998 -1046.690032 -1052.614972 -965.829850 21461 gdb_21462 N=COC1=CC=NN1 7.99617 1.211920 1.069500 2.1910 62.96 -0.2376 -0.0051 0.2325 1026.7422 0.097423 -394.787899 -394.781054 -394.780110 -394.819661 24.403 -1307.279460 -1314.537856 -1321.649416 -1219.585704 21462 gdb_21463 N=COC1=CC=NO1 8.02703 1.273380 1.101760 0.8459 60.97 -0.2487 -0.0254 0.2233 987.3069 0.084125 -414.641065 -414.634297 -414.633353 -414.673303 23.434 -1227.410742 -1233.828904 -1240.347467 -1146.753245 21463 gdb_21464 N=COC1=CN=NO1 9.70052 0.964010 0.876870 0.8565 63.65 -0.2604 -0.0806 0.1797 1177.0628 0.070114 -430.719375 -430.711636 -430.710692 -430.752268 25.699 -1127.946800 -1132.866471 -1138.792038 -1054.077696 21464 gdb_21465 N=COC1=CNN=C1 7.78532 1.194650 1.061070 2.8366 62.66 -0.2373 0.0048 0.2421 1034.5556 0.097482 -394.784066 -394.777225 -394.776281 -394.815930 24.367 -1304.874218 -1312.135124 -1319.246684 -1217.244468 21465 gdb_21466 N=COC1=CNN=N1 8.27785 1.244310 1.081710 3.2421 59.72 -0.2427 -0.0179 0.2248 997.4713 0.085371 -410.826177 -410.819368 -410.818423 -410.860838 23.354 -1182.695078 -1189.086884 -1195.604820 -1103.197845 21466 gdb_21467 N=COC1=CON=C1 7.93077 1.189230 1.054720 2.6000 58.91 -0.2580 -0.0277 0.2303 1022.8925 0.084158 -414.631029 -414.624376 -414.623431 -414.662769 23.342 -1221.113061 -1227.603387 -1234.121323 -1140.143065 21467 gdb_21468 N=COC1=CON=N1 8.24274 1.238080 1.083590 1.2604 56.19 -0.2631 -0.0570 0.2061 983.4157 0.071752 -430.676628 -430.669994 -430.669050 -430.708584 22.729 -1101.122673 -1106.735741 -1112.661308 -1026.665592 21468 gdb_21469 N=COC1=NC=NO1 8.38432 1.305620 1.129710 1.9834 55.94 -0.2806 -0.0398 0.2407 952.2012 0.072696 -430.705077 -430.698457 -430.697513 -430.737769 22.171 -1118.974676 -1124.596529 -1130.522097 -1044.979443 21469 gdb_21470 N=COC1=NNC=C1 7.90756 1.247530 1.082950 4.5342 63.11 -0.2353 0.0038 0.2391 1015.5345 0.097488 -394.793283 -394.786392 -394.785448 -394.825177 24.512 -1310.657968 -1317.887499 -1324.999059 -1223.047044 21470 gdb_21471 N=COC1=NNC=N1 8.21766 1.281380 1.113240 5.4837 58.66 -0.2524 -0.0103 0.2420 978.2787 0.086132 -410.854897 -410.848251 -410.847307 -410.886648 23.069 -1200.717136 -1207.211227 -1213.729790 -1119.393852 21471 gdb_21472 N=COC1=NNN=C1 8.34667 1.239620 1.083910 2.8862 59.03 -0.2519 -0.0205 0.2314 996.5791 0.085947 -410.831592 -410.824865 -410.823920 -410.863533 23.235 -1186.093039 -1192.536301 -1199.054237 -1104.888982 21472 gdb_21473 N=COC1=NNN=N1 8.57330 1.280250 1.113910 2.3391 55.27 -0.2723 -0.0428 0.2296 959.8762 0.073900 -426.870571 -426.864033 -426.863089 -426.902635 22.047 -1061.948541 -1067.621222 -1073.546790 -987.199041 21473 gdb_21474 N=COC1=NOC=C1 8.09442 1.243830 1.080220 2.0192 59.39 -0.2663 -0.0257 0.2407 1001.5630 0.084348 -414.641774 -414.635074 -414.634130 -414.673790 23.316 -1227.855645 -1234.316478 -1240.835042 -1147.058842 21474 gdb_21475 N=COC1=NOC=N1 8.42396 1.275070 1.109990 2.4168 54.95 -0.2813 -0.0419 0.2394 965.2928 0.072930 -430.704840 -430.698338 -430.697394 -430.736682 22.031 -1118.825957 -1124.521856 -1130.447423 -1044.297340 21475 gdb_21476 N=COC1=NON=C1 8.45004 1.230970 1.074450 1.2087 55.70 -0.2834 -0.0590 0.2244 988.5115 0.072037 -430.662493 -430.655840 -430.654896 -430.695118 22.478 -1092.252833 -1097.853978 -1103.779546 -1018.215556 21476 gdb_21477 N=COC1=NON=N1 8.64802 1.263830 1.104600 2.8377 52.04 -0.3004 -0.0862 0.2142 953.5751 0.059687 -446.703838 -446.697327 -446.696383 -446.735896 21.722 -969.593021 -974.394093 -979.726664 -901.577321 21477 gdb_21478 c1cnoc1C(=N)N 5.14102 1.658500 1.254950 1.7939 63.47 -0.2435 -0.0439 0.1996 892.1263 0.097157 -394.783030 -394.776183 -394.775239 -394.814300 25.416 -1304.224118 -1311.481260 -1318.592819 -1216.221629 21478 gdb_21479 NC(=[NH2+])C1=CN=N[N-]1 5.13113 1.644590 1.247580 10.3832 66.62 -0.2315 -0.0501 0.1814 889.9875 0.097468 -390.960036 -390.952824 -390.951880 -390.991435 26.478 -1254.421866 -1261.449340 -1268.560899 -1166.140135 21479 gdb_21480 c1c(onn1)C(=N)N 5.27356 1.647480 1.256080 4.1162 59.86 -0.2558 -0.0639 0.1919 874.6662 0.084368 -410.823334 -410.816428 -410.815484 -410.854701 25.154 -1180.911070 -1187.242008 -1193.760571 -1099.346822 21480 gdb_21481 c1c(nn[nH]1)C(=N)N 5.17101 1.641520 1.247250 1.1871 62.26 -0.2319 -0.0114 0.2205 892.9272 0.098527 -390.972628 -390.965864 -390.964919 -391.003692 25.239 -1262.323460 -1269.632057 -1276.742989 -1173.831513 21481 gdb_21482 c1c(con1)C(=N)N 5.11128 1.556170 1.202890 4.7247 62.03 -0.2500 -0.0296 0.2203 920.7738 0.097449 -394.778933 -394.772177 -394.771233 -394.810224 25.081 -1301.653214 -1308.967459 -1316.079018 -1213.663902 21482 gdb_21483 c1c(nno1)C(=N)N 5.18542 1.613570 1.232720 0.8474 58.25 -0.2433 -0.0588 0.1845 885.8219 0.084646 -410.822770 -410.815935 -410.814991 -410.854254 24.976 -1180.557155 -1186.932646 -1193.451209 -1099.066326 21483 gdb_21484 NC(=[NH2+])C1=NC=N[N-]1 5.07996 1.735070 1.293950 8.2732 66.84 -0.2219 -0.0450 0.1770 865.8633 0.098227 -390.989717 -390.982503 -390.981559 -391.021238 26.036 -1273.046961 -1280.073179 -1287.184739 -1184.841786 21484 gdb_21485 c1nc(on1)C(=N)N 5.25134 1.709320 1.291320 4.1142 58.59 -0.2579 -0.0591 0.1988 859.7527 0.085649 -410.843598 -410.836931 -410.835987 -410.874752 24.203 -1193.626912 -1200.107825 -1206.626388 -1111.929005 21485 gdb_21486 c1[nH]nc(n1)C(=N)N 5.16381 1.688330 1.275040 3.6340 61.83 -0.2288 -0.0154 0.2135 880.8967 0.099029 -390.991615 -390.984918 -390.983974 -391.022712 24.961 -1274.237973 -1281.588614 -1288.700173 -1185.766734 21486 gdb_21487 c1c(n[nH]n1)C(=N)N 5.21899 1.619780 1.238420 2.8286 61.39 -0.2335 -0.0297 0.2038 895.8695 0.099147 -390.974725 -390.967926 -390.966982 -391.006195 25.061 -1263.639346 -1270.925981 -1278.037540 -1175.402168 21487 gdb_21488 c1(n[nH]nn1)C(=N)N 5.28872 1.689880 1.282680 1.1237 58.09 -0.2443 -0.0397 0.2046 861.3532 0.086707 -407.009417 -407.002806 -407.001862 -407.040507 24.083 -1136.804717 -1143.320143 -1149.838706 -1054.706460 21488 gdb_21489 c1conc1C(=N)N 5.14024 1.615540 1.233550 2.1607 61.44 -0.2381 -0.0397 0.1984 901.6794 0.097345 -394.782318 -394.775483 -394.774539 -394.813879 25.368 -1303.777332 -1311.042004 -1318.153563 -1215.957447 21489 gdb_21490 c1nc(no1)C(=N)N 5.23063 1.679200 1.273480 4.1585 57.62 -0.2462 -0.0477 0.1985 867.7654 0.085587 -410.840554 -410.833918 -410.832974 -410.871750 24.213 -1191.716775 -1198.217140 -1204.735704 -1110.045223 21490 gdb_21491 c1c(non1)C(=N)N 5.22802 1.611450 1.233620 0.9433 57.90 -0.2524 -0.0685 0.1839 885.6332 0.085070 -410.804788 -410.798016 -410.797072 -410.836353 24.586 -1169.273288 -1175.688312 -1182.206876 -1087.833287 21491 gdb_21492 c1(nnon1)C(=N)N 5.27601 1.672010 1.270450 2.1111 54.66 -0.2601 -0.0909 0.1692 852.5959 0.072729 -426.847783 -426.841125 -426.840181 -426.878966 23.915 -1047.648866 -1053.246246 -1059.171814 -972.346531 21492 gdb_21493 C(=N)(N)n1nnnn1 5.37728 1.801580 1.350870 3.2496 54.16 -0.2773 -0.0818 0.1956 810.2338 0.073172 -423.029459 -423.022884 -423.021940 -423.060564 23.398 -1000.777081 -1006.425917 -1012.351485 -925.065610 21493 gdb_21494 c1cn[nH]c1C(=O)N 5.19021 1.586130 1.236060 2.9748 61.89 -0.2544 -0.0350 0.2194 902.4177 0.098614 -394.833051 -394.826323 -394.825379 -394.864218 24.917 -1335.612746 -1342.944561 -1350.056121 -1247.545623 21494 gdb_21495 c1cnoc1C(=O)N 5.26323 1.640220 1.250520 0.8550 58.13 -0.2687 -0.0545 0.2142 876.8342 0.084852 -414.687288 -414.680430 -414.679486 -414.718712 24.519 -1256.416090 -1262.777776 -1269.296340 -1175.247801 21495 gdb_21496 c1c(onn1)C(=O)N 5.40626 1.627460 1.250900 2.8216 54.55 -0.2819 -0.0754 0.2065 860.0396 0.072198 -430.726572 -430.719736 -430.718792 -430.758000 24.135 -1132.462982 -1137.949293 -1143.874861 -1057.674577 21496 gdb_21497 c1c(cn[nH]1)C(=O)N 5.22536 1.550860 1.198310 1.7138 60.74 -0.2465 -0.0095 0.2370 917.6438 0.098477 -394.836608 -394.829719 -394.828774 -394.868100 25.245 -1337.844795 -1345.075582 -1352.186514 -1249.981613 21497 gdb_21498 c1c(con1)C(=O)N 5.24777 1.541170 1.198200 4.2061 56.83 -0.2663 -0.0409 0.2254 905.3610 0.085041 -414.682896 -414.676145 -414.675201 -414.714405 24.337 -1253.660071 -1260.088900 -1266.607464 -1172.545120 21498 gdb_21499 c1c(nno1)C(=O)N 5.26732 1.617210 1.237320 1.2406 53.76 -0.2699 -0.0578 0.2121 867.2124 0.072345 -430.729561 -430.722767 -430.721823 -430.760861 24.070 -1134.338607 -1139.851273 -1145.776841 -1059.469880 21499 gdb_21500 c1nc(on1)C(=O)N 5.38916 1.689240 1.286110 4.1427 53.25 -0.2798 -0.0698 0.2100 845.4789 0.073410 -430.746293 -430.739665 -430.738720 -430.777603 23.260 -1144.838087 -1150.454920 -1156.379860 -1069.975636 21500 gdb_21501 c1c[nH]nc1C(=O)N 5.16763 1.626830 1.237310 4.3567 60.87 -0.2437 -0.0140 0.2297 896.9774 0.098118 -394.840773 -394.833701 -394.832756 -394.872438 25.554 -1340.458370 -1347.574322 -1354.685254 -1252.703747 21501 gdb_21502 c1c(n[nH]n1)C(=O)N 5.31921 1.621870 1.242900 3.6699 56.71 -0.2580 -0.0338 0.2242 877.5158 0.086652 -410.880319 -410.873457 -410.872513 -410.911783 24.276 -1216.669670 -1223.028219 -1229.546782 -1135.166291 21502 gdb_21503 c1conc1C(=O)N 5.23991 1.618220 1.236390 1.2519 56.69 -0.2637 -0.0443 0.2195 883.5053 0.084959 -414.687636 -414.680819 -414.679875 -414.719067 24.486 -1256.634463 -1263.021877 -1269.540441 -1175.470567 21503 gdb_21504 c1nc(no1)C(=O)N 5.36750 1.658860 1.267220 2.8504 52.41 -0.2691 -0.0582 0.2109 853.8561 0.073218 -430.744395 -430.737672 -430.736728 -430.776036 23.418 -1143.647075 -1149.204295 -1155.129862 -1068.992329 21504 gdb_21505 c1c(non1)C(=O)N 5.32554 1.612540 1.237760 2.3574 53.03 -0.2801 -0.0717 0.2084 867.6568 0.072788 -430.710071 -430.703379 -430.702435 -430.741420 23.615 -1122.108456 -1127.685129 -1133.610696 -1047.270478 21505 gdb_21506 c1(nnon1)C(=O)N 5.38989 1.657310 1.267550 3.8820 49.65 -0.2867 -0.0934 0.1933 839.7608 0.059976 -446.746530 -446.739811 -446.738866 -446.778053 23.253 -996.382636 -1001.053185 -1006.385129 -928.031218 21506 gdb_21507 c1cnn(c1)C(=O)N 5.13792 1.769570 1.316240 1.7786 61.35 -0.2571 -0.0208 0.2363 854.7929 0.097930 -394.845381 -394.838574 -394.837630 -394.876643 24.847 -1343.349932 -1350.632174 -1357.743733 -1255.342422 21507 gdb_21508 c1cn(nn1)C(=O)N 5.28769 1.764100 1.322780 1.1534 56.96 -0.2737 -0.0430 0.2307 835.5860 0.085755 -410.877814 -410.871173 -410.870228 -410.908923 23.941 -1215.097760 -1221.594988 -1228.112924 -1133.371615 21508 gdb_21509 c1ncn(n1)C(=O)N 5.29682 1.766350 1.324630 2.8587 56.46 -0.2821 -0.0362 0.2459 833.7777 0.086565 -410.904105 -410.897503 -410.896559 -410.935180 23.597 -1231.595599 -1238.117300 -1244.635864 -1149.848119 21509 gdb_21510 c1nncn1C(=O)N 5.31960 1.686290 1.289410 5.5280 55.97 -0.2679 -0.0383 0.2296 852.0498 0.085969 -410.884933 -410.878307 -410.877363 -410.916156 23.905 -1219.564997 -1226.071637 -1232.590201 -1137.910388 21510 gdb_21511 c1nnnn1C(=O)N 5.39734 1.759350 1.326850 3.8447 52.63 -0.2980 -0.0585 0.2395 818.0904 0.073674 -426.916210 -426.909690 -426.908746 -426.947254 23.020 -1090.587424 -1096.271401 -1102.196968 -1015.197865 21511 gdb_21512 c1cnn(n1)C(=O)N 5.24034 1.807060 1.343700 3.7806 57.85 -0.2826 -0.0418 0.2408 829.2240 0.085981 -410.878246 -410.871528 -410.870584 -410.909643 23.848 -1215.368844 -1221.817754 -1228.336317 -1133.823422 21512 gdb_21513 c1nnn(n1)C(=O)N 5.39898 1.799030 1.349390 2.2919 53.36 -0.2944 -0.0644 0.2299 810.8802 0.073841 -426.913885 -426.907332 -426.906388 -426.945111 22.932 -1089.128466 -1094.791734 -1100.717302 -1013.853114 21513 gdb_21514 C(=O)(N)n1nnnn1 5.50278 1.789730 1.350490 4.9426 49.57 -0.3148 -0.0844 0.2303 796.0292 0.060895 -442.931781 -442.925301 -442.924357 -442.962960 22.373 -951.754195 -956.574092 -961.906664 -882.826724 21514 gdb_21515 C#Cc1cn[nH]c1N 3.72144 1.908750 1.264130 3.3775 69.47 -0.2042 0.0185 0.2227 887.4461 0.096973 -357.633152 -357.625856 -357.624912 -357.664380 27.447 -1346.850177 -1353.826195 -1360.937754 -1259.077356 21515 gdb_21516 c1c(c([nH]n1)N)C#N 3.71146 1.934800 1.273760 5.1793 63.36 -0.2311 -0.0011 0.2300 861.0743 0.086911 -373.740541 -373.733682 -373.732737 -373.771558 25.157 -1265.633570 -1271.994628 -1278.512564 -1184.105718 21516 gdb_21517 C#Cc1cnoc1N 3.79983 1.901410 1.268300 3.3907 66.09 -0.2135 0.0003 0.2138 872.6626 0.083714 -377.489699 -377.482630 -377.481686 -377.520749 26.581 -1269.103067 -1275.332976 -1281.851540 -1187.956113 21517 gdb_21518 c1c(c(on1)N)C#N 3.79089 1.926580 1.278030 3.2225 60.14 -0.2428 -0.0186 0.2242 846.2325 0.073519 -393.595609 -393.588906 -393.587962 -393.626505 24.411 -1186.958374 -1192.528771 -1198.454339 -1112.092158 21518 gdb_21519 c1c(c([nH]n1)N)C=O 3.49468 1.881410 1.224620 5.9431 64.00 -0.2283 -0.0285 0.1997 900.4481 0.097315 -394.811876 -394.804731 -394.803786 -394.843206 26.021 -1322.325243 -1329.395387 -1336.506319 -1234.360404 21519 gdb_21520 c1c(c(on1)N)C=O 3.61728 1.862820 1.230250 4.6408 60.64 -0.2413 -0.0397 0.2016 884.3048 0.084028 -414.669025 -414.662072 -414.661128 -414.700200 25.191 -1244.955893 -1251.257966 -1257.776530 -1163.631354 21520 gdb_21521 NC1=C(C=O)N=NO1 2.99104 1.862870 1.151150 3.2829 60.04 -0.2624 -0.0805 0.1819 925.5421 0.070160 -430.737425 -430.729433 -430.728489 -430.770362 26.976 -1139.273337 -1144.034248 -1149.959816 -1065.431843 21521 gdb_21522 c1c(c([nH]n1)N)CO 3.56302 1.836550 1.274500 2.5225 63.54 -0.2007 0.0355 0.2362 911.5074 0.121612 -395.991304 -395.983793 -395.982849 -396.022967 28.107 -1434.575308 -1443.192889 -1451.490440 -1333.448467 21522 gdb_21523 c1c(c(on1)N)CO 3.67894 1.846510 1.269650 2.7444 60.24 -0.2120 0.0103 0.2223 895.5735 0.108189 -415.848050 -415.840671 -415.839726 -415.879737 27.305 -1356.953072 -1364.764932 -1372.468860 -1262.578856 21523 gdb_21524 C(c1c([nH]nn1)N)O 3.53946 1.904600 1.297800 4.4450 60.07 -0.2153 0.0129 0.2282 884.2355 0.109337 -412.029119 -412.021764 -412.020820 -412.060712 27.213 -1309.700389 -1317.526682 -1325.231237 -1214.906997 21524 gdb_21525 C(c1c(onn1)N)O 3.55333 1.912720 1.305530 3.7915 57.71 -0.2267 -0.0183 0.2084 868.0054 0.095380 -431.894337 -431.886896 -431.885952 -431.926004 27.165 -1237.394410 -1244.278183 -1251.389743 -1149.385017 21525 gdb_21526 c1c(c([nH]n1)CO)N 3.29310 1.833430 1.204180 3.6311 64.28 -0.1919 0.0273 0.2193 950.6802 0.120725 -395.983516 -395.975537 -395.974593 -396.016242 28.554 -1429.688268 -1438.012175 -1446.309726 -1329.228469 21526 gdb_21527 C(c1c(nn[nH]1)N)O 3.52602 1.797770 1.212860 5.1609 60.51 -0.2077 0.0079 0.2156 929.8918 0.108809 -412.026623 -412.018893 -412.017949 -412.059228 27.377 -1308.134127 -1315.725103 -1323.429659 -1213.975774 21527 gdb_21528 c1c(c(on1)CO)N 3.44417 1.898010 1.281470 2.9722 60.49 -0.2121 -0.0099 0.2023 895.5302 0.108377 -415.838434 -415.831079 -415.830134 -415.870170 27.058 -1350.918945 -1358.745865 -1366.449793 -1256.575477 21528 gdb_21529 C(c1c(nno1)N)O 3.52148 1.920770 1.300150 3.5621 57.17 -0.2224 -0.0355 0.1868 870.8778 0.095868 -431.884407 -431.877105 -431.876161 -431.916170 26.489 -1231.163245 -1238.134243 -1245.245802 -1143.214094 21529 gdb_21530 c1(c([nH]nc1O)N)N 3.37550 2.050210 1.287190 1.6454 60.17 -0.1973 0.0470 0.2442 881.3912 0.109518 -412.049650 -412.041800 -412.040856 -412.081245 29.243 -1322.583777 -1330.099452 -1337.804007 -1227.791640 21530 gdb_21531 c1(c(onc1O)N)N 3.39242 2.079230 1.299400 2.4039 57.10 -0.2087 0.0277 0.2364 862.8741 0.096757 -431.907480 -431.900059 -431.899115 -431.938728 27.876 -1245.641761 -1252.538084 -1259.649644 -1157.369442 21531 gdb_21532 C#Cc1c([nH]nn1)N 3.71418 1.971460 1.290170 5.6040 66.12 -0.2167 0.0028 0.2195 860.6454 0.084703 -373.666417 -373.659338 -373.658393 -373.697488 26.420 -1219.120093 -1225.343099 -1231.861035 -1137.626126 21532 gdb_21533 C(#N)c1c([nH]nn1)N 3.70874 1.998070 1.300240 7.2250 60.08 -0.2461 -0.0181 0.2280 834.7801 0.074412 -389.771391 -389.764697 -389.763752 -389.802265 24.334 -1136.388051 -1141.963469 -1147.888409 -1061.147839 21533 gdb_21534 NC1=C(N=NO1)C#C 2.44947 2.246680 1.171900 3.8542 66.79 -0.2276 -0.0706 0.1571 917.7645 0.069302 -393.555771 -393.547325 -393.546381 -393.588958 28.848 -1161.959670 -1166.436320 -1172.361887 -1088.531077 21534 gdb_21535 NC1=C(N=NO1)C#N 2.44191 2.287320 1.181040 1.4005 60.76 -0.2641 -0.0954 0.1687 892.6220 0.059192 -409.658159 -409.650174 -409.649230 -409.691054 26.542 -1077.604890 -1081.481641 -1086.814213 -1010.370439 21535 gdb_21536 C#Cc1c(cn[nH]1)N 3.57947 1.956250 1.266830 2.1543 71.33 -0.1991 -0.0114 0.1877 886.8365 0.096945 -357.628388 -357.621085 -357.620141 -357.659634 27.472 -1343.860724 -1350.832349 -1357.943909 -1256.099198 21536 gdb_21537 c1c(c([nH]n1)C#N)N 3.57171 1.980360 1.275560 2.7811 65.09 -0.2235 -0.0338 0.1897 861.4528 0.086755 -373.732636 -373.725747 -373.724803 -373.763669 25.283 -1260.673111 -1267.015345 -1273.533908 -1179.155299 21537 gdb_21538 c1c(c([nH]n1)C=O)N 3.44864 1.944350 1.244770 3.5885 65.76 -0.2201 -0.0539 0.1662 890.6155 0.097583 -394.809795 -394.802748 -394.801804 -394.841013 25.817 -1321.019397 -1328.151036 -1335.262596 -1232.984276 21538 gdb_21539 C#Cc1c(nn[nH]1)N 3.72727 1.946740 1.280380 3.5467 67.71 -0.2117 -0.0278 0.1839 865.5200 0.084986 -373.670059 -373.663032 -373.662087 -373.701084 26.319 -1221.405480 -1227.661118 -1234.179054 -1139.882649 21539 gdb_21540 C(#N)c1c(nn[nH]1)N 3.72253 1.968920 1.289020 1.1074 61.59 -0.2384 -0.0511 0.1873 840.1996 0.074698 -389.772759 -389.766121 -389.765177 -389.803591 24.201 -1137.246483 -1142.857041 -1148.782609 -1061.979916 21540 gdb_21541 C(=O)c1c(nn[nH]1)N 3.67907 1.907150 1.257340 2.8172 61.81 -0.2364 -0.0675 0.1688 869.2942 0.085555 -410.850968 -410.844136 -410.843192 -410.882046 24.734 -1198.251653 -1204.629027 -1211.147591 -1116.506056 21541 gdb_21542 c1(c([nH]nc1O)N)O 3.46079 2.042770 1.290210 1.0326 56.58 -0.1939 0.0378 0.2318 863.6968 0.096046 -431.923948 -431.915761 -431.914816 -431.956241 29.073 -1255.975579 -1262.391231 -1269.502163 -1168.359007 21542 gdb_21543 c1(c([nH]nc1O)O)N 3.39492 2.068850 1.294280 0.9644 55.69 -0.2087 0.0522 0.2609 858.8177 0.097353 -431.929307 -431.921865 -431.920920 -431.960561 27.817 -1259.338399 -1266.221546 -1273.332478 -1171.069846 21543 gdb_21544 C#Cc1c(cno1)N 3.58831 1.987160 1.280780 4.0659 68.27 -0.2154 -0.0367 0.1786 868.1289 0.083860 -377.476913 -377.469891 -377.468947 -377.507994 26.201 -1261.079737 -1267.339139 -1273.857703 -1179.952236 21544 gdb_21545 c1c(c(on1)C#N)N 3.58703 2.010290 1.289730 5.2248 61.82 -0.2429 -0.0601 0.1828 843.1489 0.073552 -393.578460 -393.571822 -393.570878 -393.609334 24.145 -1176.197222 -1181.808407 -1187.733975 -1101.317201 21545 gdb_21546 c1c(c(on1)C=O)N 3.46861 1.954900 1.251500 6.2517 62.33 -0.2400 -0.0712 0.1688 876.3501 0.084090 -414.652340 -414.645436 -414.644492 -414.683520 24.946 -1234.485906 -1240.818726 -1247.337290 -1153.164504 21546 gdb_21547 C#Cc1c(nno1)N 3.74454 1.975740 1.294790 4.3073 64.97 -0.2262 -0.0579 0.1683 846.7869 0.071603 -393.522310 -393.515427 -393.514483 -393.553279 25.440 -1140.962592 -1146.420037 -1152.345605 -1066.142184 21547 gdb_21548 C(#N)c1c(nno1)N 3.74460 1.997070 1.303510 3.7649 58.62 -0.2549 -0.0822 0.1727 822.0080 0.061179 -409.622095 -409.615566 -409.614622 -409.652874 23.477 -1054.974406 -1059.764810 -1065.097381 -986.412145 21548 gdb_21549 C(=O)c1c(nno1)N 3.69705 1.917040 1.263450 5.2281 58.76 -0.2525 -0.0886 0.1639 855.5094 0.071783 -430.697066 -430.690264 -430.689320 -430.728196 24.215 -1113.947702 -1119.455348 -1125.380916 -1038.972299 21549 gdb_21550 c1c(c2n(n1)CC2)N 4.04244 2.066990 1.394860 3.0250 69.16 -0.1901 0.0367 0.2268 855.9498 0.121884 -358.816930 -358.809963 -358.809019 -358.848557 25.557 -1461.829906 -1470.789480 -1479.087031 -1360.936499 21550 gdb_21551 C1Cn2c1c(nn2)N 4.30024 2.052800 1.417900 4.7079 65.40 -0.2062 0.0137 0.2198 832.1955 0.110094 -374.858463 -374.851887 -374.850943 -374.889211 24.505 -1339.288066 -1347.603815 -1355.308371 -1244.220453 21551 gdb_21552 NC1=CC(=N)C=NN1 3.94691 1.894340 1.282860 4.6319 71.17 -0.1979 -0.0253 0.1726 889.0803 0.110363 -374.908571 -374.901680 -374.900736 -374.939381 26.598 -1370.731287 -1378.849371 -1386.553927 -1275.702579 21552 gdb_21553 NC1=CC(=N)C=NO1 4.05476 1.904130 1.296860 2.7933 67.54 -0.2155 -0.0462 0.1693 868.7335 0.096789 -394.760076 -394.753316 -394.752372 -394.790849 25.847 -1289.820277 -1297.132012 -1304.243571 -1201.505915 21553 gdb_21554 NC1=CC(=N)N=NN1 4.12410 1.908260 1.307640 6.2463 67.64 -0.2112 -0.0490 0.1622 862.1809 0.097603 -390.935539 -390.928645 -390.927701 -390.966601 26.039 -1239.049778 -1246.276800 -1253.388359 -1150.556577 21554 gdb_21555 NC1=CC(=N)N=NO1 2.25359 1.373940 0.904550 3.3081 59.62 -0.2449 -0.0175 0.2274 1184.4161 0.078175 -410.897537 -410.887073 -410.886129 -410.937138 31.704 -1227.474120 -1231.572381 -1238.090945 -1151.076782 21555 gdb_21556 NC1=CC(=N)NN=C1 3.93272 1.896620 1.280770 3.4017 70.84 -0.1965 -0.0372 0.1593 890.1869 0.110247 -374.915812 -374.909000 -374.908056 -374.946484 26.691 -1375.275080 -1383.442737 -1391.147292 -1280.159776 21556 gdb_21557 NC1=CC(=N)NN=N1 4.15564 1.914720 1.311620 1.6512 67.37 -0.2121 -0.0579 0.1542 859.8520 0.097886 -390.947071 -390.940375 -390.939431 -390.977691 25.881 -1246.286212 -1253.637480 -1260.749040 -1157.515652 21557 gdb_21558 NC1=CC(=N)ON=C1 4.00449 1.901430 1.290370 5.2427 67.27 -0.2171 -0.0580 0.1592 872.3849 0.096585 -394.764553 -394.757763 -394.756819 -394.795364 26.025 -1292.629634 -1299.922544 -1307.034104 -1204.339118 21558 gdb_21559 NC1=CC(=N)ON=N1 4.21403 1.916150 1.317990 4.1494 64.11 -0.2294 -0.0827 0.1467 844.6054 0.083857 -410.801075 -410.794274 -410.793330 -410.831947 25.661 -1166.943347 -1173.340174 -1179.858737 -1085.068483 21559 gdb_21560 C#Cc1cc([nH]n1)N 7.25433 1.293400 1.099950 3.9683 70.35 -0.2125 0.0019 0.2144 1005.4811 0.096745 -357.628001 -357.620666 -357.619722 -357.659308 27.447 -1343.617878 -1350.569423 -1357.680982 -1255.894630 21560 gdb_21561 c1c(n[nH]c1N)C#N 7.26556 1.301280 1.105640 7.5481 64.18 -0.2338 -0.0218 0.2120 976.8262 0.086597 -373.733948 -373.727036 -373.726092 -373.765018 25.214 -1261.496403 -1267.824204 -1274.342767 -1180.001809 21561 gdb_21562 C#Cc1cc(on1)N 7.64743 1.301220 1.113050 3.9574 66.61 -0.2245 -0.0223 0.2022 982.5967 0.083698 -377.483524 -377.476499 -377.475555 -377.514499 26.405 -1265.228199 -1271.485719 -1278.004282 -1184.034182 21562 gdb_21563 c1c(noc1N)C#N 7.65776 1.308830 1.118680 6.7373 60.71 -0.2450 -0.0476 0.1974 954.5444 0.073293 -393.586250 -393.579575 -393.578631 -393.617036 24.414 -1181.085517 -1186.673485 -1192.599052 -1106.150275 21563 gdb_21564 c1c(=O)cn[nH]c1N 3.96952 1.896890 1.285780 6.4501 64.76 -0.2187 -0.0318 0.1869 868.6108 0.098105 -394.807898 -394.801170 -394.800226 -394.838588 25.675 -1319.829012 -1327.160827 -1334.272387 -1231.462567 21564 gdb_21565 c1c(=O)cnoc1N 4.06459 1.909940 1.300230 4.7636 61.40 -0.2377 -0.0537 0.1839 848.2871 0.084306 -414.658122 -414.651466 -414.650522 -414.688817 25.100 -1238.114163 -1244.602606 -1251.121169 -1156.488419 21565 gdb_21566 c1c([nH]nnc1=O)N 4.11059 1.916310 1.308940 8.2903 61.30 -0.2271 -0.0544 0.1727 843.4355 0.085062 -410.832668 -410.825890 -410.824946 -410.863628 25.303 -1186.768239 -1193.179498 -1199.698062 -1104.948595 21566 gdb_21567 NC1=CC(=O)N=NO1 2.24651 1.296540 0.849650 4.4038 53.57 -0.2537 -0.0484 0.2053 1222.6097 0.066356 -430.798123 -430.787697 -430.786753 -430.839147 30.577 -1177.361879 -1180.595433 -1186.521000 -1108.595050 21567 gdb_21568 c1c(cn[nH]c1=O)N 3.99467 1.897300 1.287290 4.9204 64.83 -0.2243 -0.0444 0.1799 867.8974 0.098371 -394.824816 -394.818241 -394.817297 -394.855319 25.436 -1330.445209 -1337.873033 -1344.984593 -1241.961420 21568 gdb_21569 NC1=CC(=O)NN=N1 4.21253 1.919940 1.319380 3.3958 61.36 -0.2381 -0.0643 0.1738 837.1311 0.085871 -410.855464 -410.848931 -410.847987 -410.886002 24.728 -1201.072934 -1207.637933 -1214.156496 -1118.988482 21569 gdb_21570 c1c(cnoc1=O)N 4.02993 1.910510 1.296730 7.2811 61.24 -0.2439 -0.0663 0.1776 851.1007 0.084428 -414.668603 -414.661952 -414.661008 -414.699289 25.125 -1244.691084 -1251.182665 -1257.701228 -1163.059694 21570 gdb_21571 NC1=CC(=O)ON=N1 4.24449 1.929760 1.326880 6.2519 58.03 -0.2550 -0.0891 0.1659 822.0447 0.071642 -430.704396 -430.697649 -430.696705 -430.735289 24.745 -1118.547343 -1124.089502 -1130.015070 -1043.423220 21571 gdb_21572 c1c(n[nH]c1N)C=O 7.47029 1.256950 1.078080 6.6006 64.07 -0.2252 -0.0415 0.1837 1011.3657 0.097110 -394.804521 -394.797317 -394.796373 -394.836038 25.932 -1317.709914 -1324.743035 -1331.854595 -1229.862419 21572 gdb_21573 c1c(noc1N)C=O 7.75241 1.268190 1.090830 6.3710 59.97 -0.2343 -0.0646 0.1697 988.7487 0.083700 -414.656944 -414.649902 -414.648958 -414.688346 25.263 -1237.374957 -1243.621182 -1250.139745 -1156.192863 21573 gdb_21574 c1c(n[nH]c1N)CO 5.24679 1.304280 1.079020 2.0221 64.51 -0.2042 0.0361 0.2403 1053.7847 0.120439 -395.988293 -395.980264 -395.979320 -396.021030 28.893 -1432.685878 -1440.978410 -1449.275961 -1332.232982 21574 gdb_21575 c1c(noc1N)CO 5.48076 1.311720 1.089800 2.6936 61.18 -0.2142 0.0135 0.2277 1030.8763 0.107472 -415.846631 -415.838945 -415.838001 -415.878909 27.837 -1356.062637 -1363.681851 -1371.386407 -1262.059278 21575 gdb_21576 c1c(cnnc1O)N 4.09468 1.875150 1.287070 4.3668 64.40 -0.2286 -0.0285 0.2001 869.8039 0.097750 -394.813393 -394.806869 -394.805925 -394.843748 25.544 -1323.277174 -1330.737001 -1337.848560 -1234.700514 21576 gdb_21577 c1cnn(c1N)C=O 3.47419 2.098720 1.312430 5.7386 63.63 -0.2305 -0.0404 0.1901 856.2188 0.097311 -394.809012 -394.802127 -394.801182 -394.840095 25.216 -1320.528057 -1327.761353 -1334.872285 -1232.408223 21577 gdb_21578 NC1=CC=NNC1=N 3.51435 2.314600 1.395990 1.4870 70.76 -0.1916 -0.0242 0.1675 826.0691 0.110650 -374.925213 -374.918463 -374.917519 -374.955770 26.433 -1381.174292 -1389.380855 -1397.085410 -1285.986824 21578 gdb_21579 c1cn[nH]c(=O)c1N 3.52988 2.337970 1.406950 3.0622 65.22 -0.2104 -0.0342 0.1762 806.0524 0.098785 -394.831350 -394.824821 -394.823877 -394.861766 25.141 -1334.545353 -1342.002043 -1349.113602 -1246.006971 21579 gdb_21580 NC1=CC=NOC1=N 3.50104 2.356080 1.408420 3.9706 67.09 -0.2145 -0.0459 0.1687 808.5962 0.096657 -394.774500 -394.767530 -394.766586 -394.805725 25.967 -1298.871466 -1306.051424 -1313.162984 -1210.840739 21580 gdb_21581 c1cnoc(=O)c1N 3.54378 2.369190 1.419990 5.6659 61.68 -0.2315 -0.0584 0.1731 789.2989 0.084482 -414.674370 -414.667554 -414.666610 -414.705481 24.967 -1248.309929 -1254.697970 -1261.216534 -1166.945229 21581 gdb_21582 c1c(cn(n1)C=O)N 7.37477 1.313290 1.116160 5.5346 65.76 -0.2189 -0.0412 0.1777 983.2255 0.097117 -394.806595 -394.799641 -394.798697 -394.837741 25.446 -1319.011368 -1326.201366 -1333.312925 -1230.931067 21582 gdb_21583 c1c(nnn1C=O)N 7.86698 1.330130 1.139160 5.6744 61.22 -0.2304 -0.0651 0.1653 953.9673 0.084708 -410.843533 -410.836679 -410.835734 -410.874611 24.702 -1193.586124 -1199.949693 -1206.467629 -1111.840526 21583 gdb_21584 c1c(nnc(n1)O)N 6.05196 1.643790 1.294300 4.3305 60.81 -0.2284 -0.0673 0.1611 857.1968 0.085761 -410.860843 -410.854421 -410.853477 -410.891253 24.529 -1204.448305 -1211.082957 -1217.601521 -1122.283531 21584 gdb_21585 c1c(cnnc1O)N 4.09466 1.875150 1.287070 4.3668 64.40 -0.2286 -0.0285 0.2000 869.8051 0.097750 -394.813393 -394.806869 -394.805925 -394.843748 25.544 -1323.277174 -1330.737001 -1337.848560 -1234.700514 21585 gdb_21586 c1c(nc(nn1)O)N 3.96699 2.052700 1.353150 6.0896 60.26 -0.2288 -0.0469 0.1819 822.6034 0.085931 -410.872163 -410.865670 -410.864726 -410.902598 24.657 -1211.551707 -1218.141806 -1224.660370 -1129.402621 21586 gdb_21587 c1c(n(nn1)C=O)N 3.50254 2.105560 1.318910 6.6687 59.48 -0.2457 -0.0625 0.1832 838.3447 0.084768 -410.839977 -410.833116 -410.832172 -410.871129 24.567 -1191.354702 -1197.713878 -1204.232442 -1109.655540 21587 gdb_21588 NC1=CN=NNC1=N 3.57686 2.328860 1.410800 2.5298 67.29 -0.2100 -0.0425 0.1676 804.0987 0.097975 -390.949452 -390.942680 -390.941736 -390.980149 25.828 -1247.780311 -1255.083888 -1262.195448 -1159.058069 21588 gdb_21589 c1c(c(=O)[nH]nn1)N 3.58517 2.353150 1.421010 3.0296 61.84 -0.2283 -0.0527 0.1756 784.6617 0.086015 -410.853965 -410.847396 -410.846451 -410.884528 24.603 -1200.132298 -1206.674707 -1213.192643 -1118.063533 21589 gdb_21590 NC1=CN=NOC1=N 3.53417 2.324000 1.402040 4.3611 64.91 -0.2381 -0.0685 0.1696 795.3921 0.083642 -410.810034 -410.802969 -410.802025 -410.841209 26.011 -1172.565200 -1178.796364 -1185.314928 -1090.880471 21590 gdb_21591 c1c(c(=O)onn1)N 3.55966 2.304450 1.398860 5.9677 60.07 -0.2573 -0.0799 0.1774 781.7687 0.071339 -430.708983 -430.702013 -430.701068 -430.740185 25.125 -1121.425726 -1126.827951 -1132.752891 -1046.495504 21591 gdb_21592 C#Cc1c(c[nH]n1)N 3.62959 1.978060 1.282440 3.0007 69.76 -0.2009 -0.0022 0.1987 878.7469 0.096910 -357.625686 -357.618443 -357.617498 -357.656842 27.435 -1342.165195 -1349.174470 -1356.285402 -1254.347193 21592 gdb_21593 c1c(c(n[nH]1)C#N)N 3.61346 2.004890 1.291290 6.3072 63.71 -0.2221 -0.0249 0.1971 853.7918 0.086784 -373.731409 -373.724585 -373.723641 -373.762366 25.177 -1259.903158 -1266.286179 -1272.804743 -1178.337655 21593 gdb_21594 c1c(c(n[nH]1)C=O)N 3.40701 1.938500 1.237230 6.0143 64.10 -0.2175 -0.0423 0.1752 896.1240 0.097225 -394.800170 -394.793025 -394.792081 -394.831579 25.982 -1314.979622 -1322.049766 -1329.161326 -1227.064357 21594 gdb_21595 c1c(c(n[nH]1)CO)N 3.43208 1.894220 1.294610 2.9391 63.67 -0.1939 0.0242 0.2181 904.9757 0.121444 -395.988821 -395.981281 -395.980337 -396.020463 28.374 -1433.017203 -1441.616586 -1449.914138 -1331.877185 21595 gdb_21596 NC1=CNN=CC1=N 3.52518 2.266990 1.381140 3.4055 72.12 -0.1826 -0.0196 0.1630 832.2140 0.110792 -374.911320 -374.904632 -374.903687 -374.941774 26.418 -1372.456309 -1380.701778 -1388.405706 -1277.204208 21596 gdb_21597 c1c(c(=O)cn[nH]1)N 3.55610 2.278670 1.390220 5.1367 66.25 -0.2014 -0.0318 0.1697 812.6527 0.098675 -394.809674 -394.803179 -394.802235 -394.840024 25.270 -1320.943468 -1328.421493 -1335.533052 -1232.363670 21597 gdb_21598 NC1=CNN=NC1=N 3.54159 2.362580 1.418210 5.1560 68.34 -0.1981 -0.0371 0.1609 801.9250 0.098182 -390.939269 -390.932620 -390.931676 -390.969790 25.792 -1241.390387 -1248.771148 -1255.882707 -1152.557703 21598 gdb_21599 c1c(c(=O)nn[nH]1)N 3.59280 2.369680 1.428850 7.0766 62.54 -0.2180 -0.0485 0.1696 782.7127 0.085838 -410.834612 -410.828123 -410.827179 -410.865065 24.746 -1187.988116 -1194.580726 -1201.099289 -1105.850326 21599 gdb_21600 C#Cc1c(con1)N 3.64929 1.976400 1.283880 3.9773 65.28 -0.2220 -0.0339 0.1882 864.4765 0.083815 -377.472992 -377.465965 -377.465020 -377.504075 26.254 -1258.619274 -1264.875539 -1271.393475 -1177.493028 21600 gdb_21601 c1c(c(no1)C#N)N 3.63062 2.002650 1.292310 5.2876 59.58 -0.2423 -0.0591 0.1832 840.2177 0.073410 -393.574864 -393.568177 -393.567233 -393.605790 24.254 -1173.940700 -1179.521137 -1185.446705 -1099.093309 21601 gdb_21602 c1c(c(no1)C=O)N 3.76369 2.022460 1.317400 2.7945 59.50 -0.2268 -0.0716 0.1552 835.1396 0.084613 -414.655978 -414.649310 -414.648366 -414.686734 24.693 -1236.768783 -1243.249696 -1249.768260 -1155.181318 21602 gdb_21603 c1c(c(no1)CO)N 3.45568 1.894740 1.298080 2.8540 59.70 -0.2143 -0.0066 0.2077 889.4128 0.108458 -415.839394 -415.832110 -415.831166 -415.870910 27.139 -1351.521354 -1359.392827 -1367.097382 -1257.039834 21603 gdb_21604 NC1=CON=CC1=N 3.51782 2.269300 1.380990 1.7909 67.45 -0.2088 -0.0506 0.1582 819.4588 0.097313 -394.753796 -394.747229 -394.746285 -394.784279 25.464 -1285.879520 -1293.312364 -1300.423924 -1197.383181 21604 gdb_21605 c1c(=O)c(con1)N 3.54533 2.279840 1.389080 3.1825 61.91 -0.2258 -0.0648 0.1610 800.6802 0.084906 -414.649058 -414.642598 -414.641654 -414.679496 24.587 -1232.426421 -1239.037856 -1245.556419 -1150.639408 21605 gdb_21606 NC1=CON=NC1=N 3.49940 2.365680 1.412920 3.3535 64.75 -0.2184 -0.0716 0.1469 792.0501 0.084171 -410.788830 -410.782166 -410.781222 -410.819473 25.403 -1159.259499 -1165.742295 -1172.260858 -1077.240935 21606 gdb_21607 c1c(c(=O)nno1)N 3.52275 2.367400 1.417400 4.9375 59.48 -0.2346 -0.0859 0.1488 775.8766 0.071286 -430.682444 -430.675757 -430.674813 -430.713165 24.915 -1104.772265 -1110.352075 -1116.277643 -1029.540211 21607 gdb_21608 NC1=[NH+]C(=N)C=N[N-]1 3.94683 2.022620 1.339020 3.4743 66.39 -0.2229 -0.0457 0.1772 845.4847 0.098412 -390.972789 -390.966169 -390.965225 -391.003392 25.445 -1262.424489 -1269.823447 -1276.935007 -1173.643260 21608 gdb_21609 NC1=NC(=N)C=NO1 4.00006 2.057500 1.359160 3.8341 61.84 -0.2451 -0.0520 0.1932 822.9959 0.085252 -410.832644 -410.825953 -410.825009 -410.863524 24.841 -1186.753178 -1193.219031 -1199.737595 -1104.883334 21609 gdb_21610 NC1=NC(=N)N=NN1 4.09140 2.056360 1.387860 6.1701 62.41 -0.2410 -0.0624 0.1785 812.8657 0.086034 -406.999579 -406.992956 -406.992012 -407.030435 24.855 -1130.631283 -1137.139179 -1143.657743 -1048.386189 21610 gdb_21611 NC1=NC(=N)N=NO1 2.41248 1.319270 0.883040 2.3363 54.63 -0.2599 -0.0178 0.2421 1184.2259 0.066608 -426.979751 -426.969080 -426.968136 -427.020372 31.067 -1130.459974 -1133.539160 -1139.464728 -1061.080068 21611 gdb_21612 NC1=NC(=N)NN=N1 4.14471 2.068750 1.379970 2.8626 62.10 -0.2339 -0.0702 0.1637 811.7272 0.086373 -407.016376 -407.009576 -407.008631 -407.047486 24.781 -1141.171552 -1147.568379 -1154.086315 -1059.085845 21612 gdb_21613 NC1=NC(=N)ON=C1 3.96330 2.053850 1.353000 5.7845 62.57 -0.2367 -0.0728 0.1639 826.8919 0.084448 -410.824178 -410.817233 -410.816289 -410.855574 25.325 -1181.440687 -1187.747153 -1194.265716 -1099.894638 21613 gdb_21614 NC1=NC(=N)ON=N1 4.17619 2.067160 1.382730 4.1380 58.89 -0.2530 -0.0963 0.1567 799.5721 0.072067 -426.861870 -426.855019 -426.854075 -426.893239 24.669 -1056.488585 -1061.964856 -1067.890424 -981.302967 21614 gdb_21615 C#Cc1nc([nH]n1)N 7.01495 1.374790 1.151190 3.9429 65.62 -0.2250 -0.0086 0.2164 956.0074 0.085398 -373.694850 -373.687840 -373.686896 -373.725789 26.164 -1236.962056 -1243.228361 -1249.746924 -1155.385259 21615 gdb_21616 C(#N)c1nc([nH]n1)N 7.04275 1.382380 1.157020 7.8542 59.59 -0.2517 -0.0339 0.2179 928.6222 0.075107 -389.798537 -389.791920 -389.790976 -389.829256 24.051 -1153.422410 -1159.046146 -1164.971714 -1078.084935 21616 gdb_21617 C#Cc1nc(on1)N 7.43451 1.377360 1.162770 2.9842 61.54 -0.2468 -0.0326 0.2142 935.2970 0.072360 -393.552184 -393.545393 -393.544449 -393.582962 25.178 -1159.708796 -1165.223972 -1171.149540 -1084.768533 21617 gdb_21618 C(#N)c1nc(on1)N 7.45347 1.385220 1.168610 6.5020 55.73 -0.2718 -0.0592 0.2126 908.3227 0.061810 -409.652611 -409.646114 -409.645170 -409.683248 23.307 -1074.123471 -1078.933955 -1084.266526 -1005.472103 21618 gdb_21619 c1c(=O)nc(on1)N 4.02546 2.061190 1.363320 4.5358 56.00 -0.2520 -0.0655 0.1865 804.0496 0.072460 -430.726767 -430.719969 -430.719025 -430.758023 24.205 -1132.585347 -1138.095503 -1144.021071 -1057.689010 21619 gdb_21620 NC1=NC(=O)N=NO1 2.33213 1.321280 0.878040 3.7752 49.41 -0.2783 -0.0114 0.2669 1178.1274 0.055868 -446.889870 -446.879535 -446.878591 -446.930971 28.990 -1086.329776 -1088.731253 -1094.063824 -1023.988639 21620 gdb_21621 c1c(nc(=O)[nH]n1)N 3.95535 2.054150 1.352190 5.4961 60.50 -0.2467 -0.0595 0.1872 821.7220 0.086299 -410.885945 -410.879250 -410.878306 -410.916824 24.678 -1220.200036 -1226.663378 -1233.181942 -1138.329564 21621 gdb_21622 c1(nc(=O)[nH]nn1)N 4.16890 2.074390 1.385160 3.4461 56.50 -0.2531 -0.0800 0.1730 792.4216 0.074240 -426.918252 -426.911755 -426.910811 -426.948992 23.636 -1091.868798 -1097.567207 -1103.492774 -1016.288476 21622 gdb_21623 c1c(nc(=O)on1)N 3.98147 2.067720 1.360940 7.5337 56.70 -0.2659 -0.0816 0.1842 806.0977 0.072478 -430.729567 -430.722849 -430.721905 -430.760664 24.208 -1134.342372 -1139.902729 -1145.828296 -1059.346261 21623 gdb_21624 c1(nc(=O)onn1)N 4.19579 2.084280 1.392530 5.9440 53.05 -0.2741 -0.1053 0.1688 778.1407 0.060324 -446.766165 -446.759674 -446.758730 -446.797049 23.355 -1008.703775 -1013.517396 -1018.849968 -939.951379 21624 gdb_21625 C(=O)c1nc(on1)N 7.64623 1.333380 1.135960 5.6960 54.75 -0.2615 -0.0745 0.1870 942.9171 0.072412 -430.727417 -430.720599 -430.719655 -430.758587 24.105 -1132.993227 -1138.490834 -1144.416401 -1058.042925 21625 gdb_21626 C(c1nc([nH]n1)N)O 4.90137 1.442110 1.147970 4.9652 59.45 -0.2301 0.0231 0.2531 984.2676 0.109512 -412.061871 -412.054295 -412.053351 -412.094065 27.434 -1330.252564 -1337.940177 -1345.644732 -1235.836305 21626 gdb_21627 C(c1nc(on1)N)O 5.17326 1.428090 1.157380 3.9879 56.07 -0.2506 -0.0008 0.2499 966.8680 0.096501 -431.921209 -431.913883 -431.912939 -431.953074 26.472 -1254.256832 -1261.212769 -1268.324328 -1166.371686 21627 gdb_21628 c1c(nc(nn1)O)N 3.96699 2.052700 1.353150 6.0896 60.26 -0.2288 -0.0469 0.1819 822.6034 0.085931 -410.872163 -410.865670 -410.864726 -410.902598 24.657 -1211.551707 -1218.141806 -1224.660370 -1129.402621 21628 gdb_21629 c1nc(n(n1)C=O)N 3.69078 2.068050 1.327880 4.5387 58.77 -0.2509 -0.0520 0.1990 832.6834 0.085910 -410.876808 -410.870104 -410.869160 -410.907804 24.081 -1214.466486 -1220.924181 -1227.442745 -1132.669433 21629 gdb_21630 NC1=NC=NNC1=N 3.51101 2.439030 1.439230 1.3003 65.74 -0.2091 -0.0353 0.1738 792.8941 0.099114 -390.985319 -390.978701 -390.977756 -391.015876 25.342 -1270.287176 -1277.687390 -1284.798322 -1181.477083 21630 gdb_21631 c1nc(c(=O)[nH]n1)N 3.51614 2.465350 1.449220 1.5375 60.33 -0.2286 -0.0468 0.1817 773.6075 0.087197 -410.889392 -410.882973 -410.882029 -410.919816 24.120 -1222.363059 -1228.999594 -1235.518158 -1140.207071 21631 gdb_21632 NC1=NC=NOC1=N 3.48222 2.487700 1.451060 2.8703 61.78 -0.2393 -0.0602 0.1791 776.2455 0.085602 -410.834295 -410.827774 -410.826830 -410.864926 24.499 -1187.789196 -1194.361725 -1200.880289 -1105.763102 21632 gdb_21633 c1nc(c(=O)on1)N 3.51566 2.502540 1.461910 4.1573 56.55 -0.2575 -0.0745 0.1830 757.5797 0.073434 -430.732031 -430.725678 -430.724734 -430.762500 23.535 -1135.888554 -1141.677952 -1147.603519 -1060.498368 21633 gdb_21634 c1cn(nc1N)C=O 5.20970 1.520200 1.178220 4.6964 66.24 -0.2252 -0.0356 0.1896 940.0083 0.097377 -394.817377 -394.810603 -394.809658 -394.848318 25.265 -1325.777170 -1333.080120 -1340.191052 -1237.568230 21634 gdb_21635 c1nc(nn1C=O)N 5.71764 1.505320 1.192570 2.9017 61.22 -0.2361 -0.0514 0.1847 915.9632 0.085935 -410.880435 -410.873811 -410.872867 -410.911310 24.145 -1216.742461 -1223.250357 -1229.768920 -1134.869479 21635 gdb_21636 c1c(nn(n1)C=O)N 7.21331 1.386140 1.164000 5.0757 62.22 -0.2402 -0.0563 0.1839 937.4029 0.085671 -410.856805 -410.850138 -410.849194 -410.887674 24.209 -1201.914423 -1208.395336 -1214.913900 -1120.037677 21636 gdb_21637 C(=O)n1nc(nn1)N 7.75094 1.396620 1.184310 4.5489 57.39 -0.2555 -0.0798 0.1756 911.0504 0.073235 -426.895075 -426.888462 -426.887518 -426.925929 23.546 -1077.325021 -1082.950640 -1088.876207 -1001.816236 21637 gdb_21638 c1c2n(nc1N)CC2 6.42444 1.631470 1.330910 2.4251 69.68 -0.1930 0.0365 0.2295 893.9267 0.121952 -358.826357 -358.819618 -358.818673 -358.857331 25.548 -1467.745434 -1476.848079 -1485.145003 -1366.442263 21638 gdb_21639 C1Cn2c1nc(n2)N 6.57280 1.696020 1.383530 2.4950 64.80 -0.2067 0.0204 0.2271 854.7875 0.110547 -374.890717 -374.884235 -374.883290 -374.921326 24.419 -1359.527741 -1367.902477 -1375.606405 -1264.372904 21639 gdb_21640 c1cc(nnc1N)N 5.77314 1.587500 1.248660 3.9084 69.73 -0.2001 -0.0342 0.1659 916.1572 0.109820 -374.931066 -374.924183 -374.923239 -374.961676 26.968 -1384.847102 -1392.970206 -1400.674762 -1289.692892 21640 gdb_21641 c1c(nnc(n1)O)N 6.05196 1.643790 1.294300 4.3305 60.81 -0.2284 -0.0673 0.1611 857.1968 0.085761 -410.860843 -410.854421 -410.853477 -410.891253 24.529 -1204.448305 -1211.082957 -1217.601521 -1122.283531 21641 gdb_21642 C#Cc1cc(n[nH]1)N 7.48798 1.286130 1.099190 1.3555 71.88 -0.2068 -0.0154 0.1914 1004.9354 0.096945 -357.633657 -357.626413 -357.625469 -357.664767 27.419 -1347.167069 -1354.175717 -1361.287277 -1259.320202 21642 gdb_21643 c1c([nH]nc1N)C#N 7.46458 1.294240 1.104450 3.4105 65.56 -0.2268 -0.0401 0.1867 976.7417 0.086693 -373.736936 -373.730085 -373.729141 -373.767853 25.261 -1263.371400 -1269.737479 -1276.256042 -1181.780797 21643 gdb_21644 NC1=NNC(=N)C=N1 5.81031 1.653480 1.288830 2.3921 66.90 -0.1976 -0.0696 0.1280 876.1340 0.098494 -390.967383 -390.960691 -390.959747 -390.998126 25.663 -1259.032175 -1266.385953 -1273.497513 -1170.338798 21644 gdb_21645 NC1=NNC(=N)N=C1 5.80529 1.646970 1.285290 4.2690 66.74 -0.2015 -0.0712 0.1303 878.4936 0.098393 -390.965469 -390.958696 -390.957752 -390.996569 25.582 -1257.831123 -1265.134073 -1272.245632 -1169.361766 21645 gdb_21646 C#Cc1[nH]nc(n1)N 7.24327 1.365160 1.149890 1.8177 67.20 -0.2165 -0.0300 0.1865 955.7881 0.085620 -373.697737 -373.690808 -373.689864 -373.728591 26.021 -1238.773675 -1245.090808 -1251.609371 -1157.143539 21646 gdb_21647 C(#N)c1[nH]nc(n1)N 7.24744 1.372870 1.155300 3.6140 61.19 -0.2388 -0.0562 0.1825 928.8292 0.075197 -389.798319 -389.791754 -389.790810 -389.828983 24.000 -1153.285613 -1158.941980 -1164.867547 -1077.913625 21647 gdb_21648 c1cc(=O)[nH]nc1N 5.69866 1.600280 1.251380 4.4802 64.63 -0.2119 -0.0560 0.1559 891.2398 0.098447 -394.822553 -394.816020 -394.815076 -394.853050 25.203 -1329.025156 -1336.479336 -1343.590895 -1240.537602 21648 gdb_21649 c1c(=O)[nH]nc(n1)N 5.86686 1.654980 1.292180 3.4193 60.86 -0.2197 -0.0772 0.1426 855.0013 0.086517 -410.871598 -410.865174 -410.864230 -410.902049 24.430 -1211.197164 -1217.830562 -1224.349125 -1129.058118 21649 gdb_21650 c1c(n[nH]c(=O)n1)N 5.88320 1.646130 1.288120 5.5935 60.74 -0.2265 -0.0790 0.1475 858.1016 0.086340 -410.868578 -410.862088 -410.861144 -410.899250 24.382 -1209.302087 -1215.894069 -1222.412632 -1127.301721 21650 gdb_21651 c1c([nH]nc1N)C=O 7.55374 1.280970 1.096740 2.8827 65.58 -0.2185 -0.0612 0.1572 996.1112 0.097576 -394.814767 -394.807756 -394.806811 -394.845923 25.739 -1324.139371 -1331.293601 -1338.404533 -1236.065346 21651 gdb_21652 C(=O)c1[nH]nc(n1)N 7.45929 1.347600 1.142510 2.0185 61.09 -0.2304 -0.0754 0.1550 950.0137 0.086185 -410.879179 -410.872426 -410.871482 -410.910110 24.515 -1215.954310 -1222.381257 -1228.899820 -1134.116468 21652 gdb_21653 c1c([nH]nc1N)CO 6.69838 1.217130 1.063170 2.3059 64.31 -0.2008 0.0234 0.2242 1065.0681 0.121111 -395.994208 -395.986485 -395.985540 -396.026388 28.481 -1436.397594 -1444.882143 -1453.179067 -1335.595176 21653 gdb_21654 C(c1[nH]nc(n1)N)O 6.95282 1.295880 1.102460 2.7175 59.76 -0.2067 0.0262 0.2329 1013.4282 0.109356 -412.062756 -412.055067 -412.054122 -412.095102 27.492 -1330.807910 -1338.424614 -1346.128542 -1236.487032 21654 gdb_21655 c1(c([nH]nc1N)N)N 3.35279 2.035480 1.280840 2.5887 64.30 -0.1885 0.0523 0.2408 903.2074 0.121750 -392.168554 -392.160408 -392.159464 -392.200341 30.523 -1384.926168 -1393.144654 -1401.442205 -1283.516949 21655 gdb_21656 c1(c([nH]nc1N)N)O 3.41491 2.035740 1.285810 1.8498 60.72 -0.1935 0.0463 0.2398 884.6033 0.108805 -412.044308 -412.036128 -412.035184 -412.076356 29.853 -1319.231623 -1326.540221 -1334.244776 -1224.723748 21656 gdb_21657 c1(c(n[nH]c1O)N)N 3.37233 2.054660 1.288000 2.3132 59.79 -0.1965 0.0575 0.2540 880.4234 0.109642 -412.048387 -412.040655 -412.039711 -412.079838 29.077 -1321.791233 -1329.380954 -1337.085510 -1226.908734 21657 gdb_21658 C#Cc1c[nH]nc1N 3.76473 1.910920 1.269130 1.5352 69.47 -0.2030 0.0052 0.2081 884.7456 0.096961 -357.635801 -357.628569 -357.627625 -357.666897 27.589 -1348.512448 -1355.528627 -1362.640186 -1260.656796 21658 gdb_21659 c1c(c(n[nH]1)N)C#N 3.74273 1.935160 1.277040 4.1979 63.43 -0.2264 -0.0170 0.2094 859.5566 0.086986 -373.742768 -373.736000 -373.735056 -373.773642 25.171 -1267.031032 -1273.449194 -1279.967758 -1185.413447 21659 gdb_21660 c1c(c(n[nH]1)N)C=O 3.54956 1.870590 1.226740 2.8839 63.50 -0.2243 -0.0378 0.1866 899.5038 0.097697 -394.814647 -394.807650 -394.806706 -394.845823 25.750 -1324.064070 -1331.227086 -1338.338645 -1236.002595 21660 gdb_21661 c1c(c(n[nH]1)N)CO 3.43994 1.765260 1.177520 1.7497 63.38 -0.1996 0.0399 0.2394 961.1849 0.120554 -395.989464 -395.981436 -395.980492 -396.022661 28.798 -1433.420691 -1441.713850 -1450.011402 -1333.256450 21661 gdb_21662 NC1=NNC=CC1=N 3.45694 2.363410 1.404530 3.0060 71.08 -0.1864 -0.0106 0.1758 823.0823 0.110708 -374.922028 -374.915278 -374.914334 -374.952526 26.633 -1379.175676 -1387.382238 -1395.086794 -1283.951185 21662 gdb_21663 c1c[nH]nc(c1=O)N 3.48113 2.378130 1.413580 3.9912 65.25 -0.2045 -0.0243 0.1802 803.3092 0.098560 -394.820475 -394.813899 -394.812955 -394.850879 25.547 -1327.721193 -1335.148389 -1342.259949 -1239.175280 21663 gdb_21664 NC1=NNC=NC1=N 3.47047 2.477120 1.445920 3.0886 66.02 -0.2062 -0.0184 0.1878 790.5929 0.099059 -390.982635 -390.975939 -390.974995 -391.013290 25.530 -1268.602942 -1275.954210 -1283.065770 -1179.854344 21664 gdb_21665 C#Cc1c(n[nH]n1)N 3.76700 1.976340 1.297800 1.6428 65.68 -0.2167 -0.0194 0.1973 856.3856 0.085461 -373.674525 -373.667529 -373.666585 -373.705483 26.225 -1224.207936 -1230.483026 -1237.001589 -1142.643061 21665 gdb_21666 C(#N)c1c(n[nH]n1)N 3.75341 2.000400 1.306240 4.2711 59.78 -0.2424 -0.0432 0.1992 831.7054 0.075271 -389.778500 -389.771923 -389.770979 -389.809244 23.999 -1140.849013 -1146.497849 -1152.423416 -1065.527225 21666 gdb_21667 C(=O)c1c(n[nH]n1)N 3.62844 1.908260 1.252080 4.1050 59.94 -0.2396 -0.0569 0.1827 872.9721 0.085881 -410.848984 -410.842138 -410.841194 -410.880105 24.660 -1197.006675 -1203.375264 -1209.893828 -1115.288061 21667 gdb_21668 C(c1c(n[nH]n1)N)O 3.51993 1.918200 1.314120 1.4749 59.61 -0.2135 0.0029 0.2165 879.4122 0.109938 -412.038009 -412.030658 -412.029714 -412.069579 27.158 -1315.278944 -1323.107747 -1330.812302 -1220.471120 21668 gdb_21669 NC1=NNN=CC1=N 3.53255 2.389960 1.425980 1.2477 67.92 -0.1994 -0.0343 0.1651 798.1841 0.098734 -390.952586 -390.945885 -390.944941 -390.983160 25.685 -1249.746924 -1257.095055 -1264.206614 -1160.947498 21669 gdb_21670 NC1=NNN=NC1=N 3.53345 2.495730 1.462640 3.2007 63.56 -0.2201 -0.0475 0.1727 769.1761 0.086197 -406.981430 -406.974686 -406.973742 -407.012381 24.899 -1119.242623 -1125.674590 -1132.193153 -1037.057141 21670 gdb_21671 C#Cc1cc(no1)N 7.68219 1.302670 1.115240 3.2172 68.30 -0.2340 -0.0385 0.1955 982.3050 0.083986 -377.483613 -377.476681 -377.475737 -377.514525 26.087 -1265.284047 -1271.599925 -1278.118489 -1184.050497 21671 gdb_21672 c1c(onc1N)C#N 7.63955 1.310770 1.120100 5.2614 61.81 -0.2563 -0.0649 0.1914 955.1920 0.073548 -393.583720 -393.577131 -393.576187 -393.614462 24.106 -1179.497919 -1185.139853 -1191.065420 -1104.535067 21672 gdb_21673 NC1=NOC(=N)C=C1 5.58581 1.635850 1.267340 4.3843 66.50 -0.2215 -0.0654 0.1561 889.1603 0.096821 -394.765435 -394.758706 -394.757762 -394.796260 25.707 -1293.183097 -1300.514285 -1307.625845 -1204.901366 21673 gdb_21674 NC1=NOC(=N)C=N1 5.73259 1.692790 1.308650 2.6860 62.29 -0.2316 -0.0857 0.1458 852.9583 0.084956 -410.816204 -410.809546 -410.808602 -410.847083 24.901 -1176.436930 -1182.923491 -1189.442054 -1094.566459 21674 gdb_21675 NC1=NOC(=N)N=C1 5.74864 1.679600 1.303760 5.1377 62.41 -0.2364 -0.0891 0.1473 856.7624 0.084654 -410.808936 -410.802226 -410.801282 -410.840368 24.859 -1171.876195 -1178.330125 -1184.848689 -1090.352736 21675 gdb_21676 C#Cc1nc(no1)N 7.44166 1.381850 1.166480 1.8092 63.22 -0.2431 -0.0548 0.1884 933.8303 0.072523 -393.548849 -393.542122 -393.541177 -393.579608 24.916 -1157.616053 -1163.171390 -1169.096330 -1082.663868 21676 gdb_21677 C(#N)c1nc(no1)N 7.41937 1.389740 1.171340 4.3437 57.15 -0.2663 -0.0830 0.1833 908.0588 0.061884 -409.645680 -409.639252 -409.638308 -409.676278 23.119 -1069.774206 -1074.627988 -1079.960559 -1001.098366 21677 gdb_21678 c1cc(=O)onc1N 5.66415 1.634150 1.270280 6.1574 60.44 -0.2415 -0.0790 0.1625 869.4695 0.084663 -414.665735 -414.659191 -414.658246 -414.696384 24.704 -1242.891389 -1249.450113 -1255.968049 -1161.236780 21678 gdb_21679 c1c(=O)onc(n1)N 5.81676 1.690070 1.311390 4.5473 56.46 -0.2490 -0.1017 0.1474 833.8634 0.072729 -430.713640 -430.707162 -430.706217 -430.744343 23.949 -1124.348036 -1130.058995 -1135.983935 -1049.104687 21679 gdb_21680 c1c(noc(=O)n1)N 5.85037 1.678060 1.305890 6.6820 56.42 -0.2575 -0.1022 0.1553 837.7801 0.072494 -430.710640 -430.704101 -430.703157 -430.741760 23.900 -1122.465509 -1128.138190 -1134.063758 -1047.483831 21680 gdb_21681 c1c(onc1N)C=O 7.67757 1.286470 1.103190 5.4519 61.42 -0.2487 -0.0780 0.1706 981.4036 0.084189 -414.658611 -414.651748 -414.650804 -414.689764 24.829 -1238.421014 -1244.779563 -1251.298127 -1157.082670 21681 gdb_21682 C(=O)c1nc(no1)N 7.57204 1.353770 1.149370 4.0406 56.39 -0.2576 -0.0944 0.1632 935.5117 0.072648 -430.723950 -430.717240 -430.716296 -430.755003 23.830 -1130.817654 -1136.383031 -1142.308598 -1055.793933 21682 gdb_21683 c1c(onc1N)CO 5.34307 1.315570 1.075220 2.9110 60.57 -0.2311 0.0004 0.2315 1036.1177 0.107894 -415.846836 -415.839306 -415.838362 -415.878971 27.484 -1356.191276 -1363.908382 -1371.612937 -1262.098184 21683 gdb_21684 C(c1nc(no1)N)O 5.02605 1.457960 1.141740 1.9128 55.98 -0.2461 -0.0148 0.2313 969.2261 0.096229 -431.917898 -431.910453 -431.909509 -431.950032 26.490 -1252.179149 -1259.060413 -1266.171972 -1164.462804 21684 gdb_21685 c1(c(noc1N)N)N 3.42591 2.041120 1.293390 2.5090 61.19 -0.2055 0.0155 0.2210 885.4813 0.108795 -412.025406 -412.017459 -412.016515 -412.057575 29.060 -1307.370448 -1314.825255 -1322.529811 -1212.938501 21685 gdb_21686 C#Cc1conc1N 3.78110 1.909910 1.270270 2.8250 64.94 -0.2347 -0.0220 0.2127 870.4951 0.084009 -377.485850 -377.478892 -377.477948 -377.516809 26.304 -1266.687785 -1272.987348 -1279.505911 -1185.483728 21686 gdb_21687 c1c(c(no1)N)C#N 3.75543 1.933940 1.277740 1.5063 59.18 -0.2572 -0.0461 0.2111 845.9150 0.073765 -393.589854 -393.583265 -393.582321 -393.620657 24.148 -1183.347060 -1188.988993 -1194.914560 -1108.422485 21687 gdb_21688 c1c(c(no1)N)C=O 3.55362 1.869830 1.226800 2.4761 58.79 -0.2541 -0.0621 0.1920 886.7711 0.084398 -414.661697 -414.654826 -414.653882 -414.692885 24.806 -1240.357507 -1246.711036 -1253.229599 -1159.041126 21688 gdb_21689 c1c(c(no1)N)CO 3.45247 1.767560 1.179670 4.4030 59.54 -0.2321 0.0093 0.2414 946.6396 0.107732 -415.841598 -415.833922 -415.832978 -415.874115 27.477 -1352.904384 -1360.529873 -1368.234429 -1259.051000 21689 gdb_21690 NC1=NOC=CC1=N 3.46982 2.364270 1.406990 1.6595 65.89 -0.2212 -0.0395 0.1817 808.9178 0.097300 -394.766931 -394.760305 -394.759361 -394.797476 25.610 -1294.121851 -1301.517672 -1308.629231 -1205.664417 21690 gdb_21691 c1conc(c1=O)N 3.49395 2.379720 1.416070 0.8246 60.44 -0.2374 -0.0552 0.1823 789.3527 0.084809 -414.662390 -414.655798 -414.654854 -414.692986 24.838 -1240.792371 -1247.320975 -1253.839538 -1159.104504 21691 gdb_21692 NC1=NOC=NC1=N 3.48339 2.476140 1.447830 0.5746 61.01 -0.2395 -0.0472 0.1923 777.0930 0.085568 -410.829783 -410.823144 -410.822200 -410.860591 24.665 -1184.957875 -1191.456358 -1197.974922 -1103.042850 21692 gdb_21693 c1nc(=O)c(no1)N 3.52649 2.485950 1.458360 2.1673 55.62 -0.2555 -0.0651 0.1904 758.0383 0.072983 -430.722349 -430.715747 -430.714803 -430.753313 23.868 -1129.813012 -1135.446160 -1141.371728 -1054.733442 21693 gdb_21694 C#Cc1c(non1)N 3.77858 1.974870 1.298280 4.6477 61.41 -0.2503 -0.0560 0.1943 843.2663 0.071890 -393.506275 -393.499481 -393.498537 -393.537141 25.293 -1130.900485 -1136.413779 -1142.339346 -1056.015443 21694 gdb_21695 C(#N)c1c(non1)N 3.76128 1.998540 1.306180 3.6626 55.84 -0.2738 -0.0826 0.1911 819.4066 0.061348 -409.605905 -409.599420 -409.598476 -409.636631 23.390 -1044.815035 -1049.633049 -1054.965621 -976.219516 21695 gdb_21696 C(=O)c1c(non1)N 3.62417 1.903420 1.249630 5.0225 55.27 -0.2699 -0.0916 0.1783 862.6367 0.071899 -430.676386 -430.669567 -430.668623 -430.707667 24.095 -1100.970816 -1106.467794 -1112.393362 -1026.090167 21696 gdb_21697 C(c1c(non1)N)O 3.54498 1.917720 1.315430 3.6270 55.94 -0.2450 -0.0325 0.2125 865.3387 0.096463 -431.873263 -431.866169 -431.865225 -431.904649 26.181 -1224.170285 -1231.271804 -1238.383364 -1135.984563 21697 gdb_21698 NC1=NON=CC1=N 3.50240 2.376690 1.416620 2.7822 63.16 -0.2361 -0.0714 0.1648 790.4185 0.084604 -410.776246 -410.769636 -410.768692 -410.806851 25.062 -1151.362926 -1157.879607 -1164.398170 -1069.320517 21698 gdb_21699 c1c(=O)c(non1)N 3.52788 2.390490 1.425420 2.1730 57.81 -0.2522 -0.0889 0.1633 771.5829 0.072081 -430.667775 -430.661210 -430.660266 -430.698409 24.302 -1095.567336 -1101.223702 -1107.149269 -1020.280688 21699 gdb_21700 NC1=NON=NC1=N 3.48734 2.483830 1.451110 3.1986 59.60 -0.2507 -0.0872 0.1636 762.5870 0.071770 -426.810511 -426.803774 -426.802830 -426.841482 24.723 -1024.260350 -1029.808157 -1035.733725 -948.824983 21700 gdb_21701 c1(c(=O)nnon1)N 3.53044 2.491260 1.460830 3.9104 54.27 -0.2653 -0.1059 0.1594 744.3830 0.059052 -446.699043 -446.692300 -446.691356 -446.730294 24.021 -966.584116 -971.239605 -976.572176 -898.062015 21701 gdb_21702 c1cnoc1N=CN 8.11627 1.207780 1.051410 4.3815 70.65 -0.2109 -0.0257 0.1852 1043.2445 0.096431 -394.786520 -394.779187 -394.778243 -394.818704 25.672 -1306.414125 -1313.366297 -1320.477856 -1218.985178 21702 gdb_21703 NC=[NH+]C1=CN=N[N-]1 8.47921 1.122330 0.991350 13.7391 75.68 -0.2007 -0.0651 0.1356 1087.7551 0.097134 -390.917001 -390.909674 -390.908729 -390.948937 25.850 -1227.417017 -1234.372326 -1241.483258 -1139.472258 21703 gdb_21704 c1c(onn1)N=CN 8.59123 1.193660 1.048040 6.6719 66.92 -0.2262 -0.0431 0.1832 1026.8511 0.083944 -410.828472 -410.821199 -410.820254 -410.860469 25.211 -1184.135211 -1190.235853 -1196.753789 -1102.966294 21704 gdb_21705 c1c(nn[nH]1)N=CN 8.30857 1.179280 1.033070 2.5902 67.91 -0.2041 0.0037 0.2077 1054.9501 0.097798 -390.966910 -390.959814 -390.958870 -390.998694 25.516 -1258.735363 -1265.835628 -1272.947187 -1170.695223 21705 gdb_21706 NC=[NH+]C1=NC=N[N-]1 8.30442 1.194930 1.044620 11.4705 73.24 -0.1917 -0.0586 0.1331 1044.4065 0.098092 -390.950251 -390.942995 -390.942051 -390.982123 25.395 -1248.281691 -1255.281554 -1262.393113 -1160.296771 21706 gdb_21707 c1nc(on1)N=CN 8.41360 1.241130 1.081580 5.2730 64.72 -0.2370 -0.0401 0.1969 1004.4081 0.085232 -410.851224 -410.844145 -410.843201 -410.883627 24.242 -1198.412296 -1204.634675 -1211.153238 -1117.498148 21707 gdb_21708 c1[nH]nc(n1)N=CN 8.22699 1.208430 1.063040 2.8975 66.25 -0.2115 0.0001 0.2116 1036.6111 0.098472 -390.991985 -390.984998 -390.984054 -391.023425 25.190 -1274.470151 -1281.638814 -1288.750374 -1186.214148 21708 gdb_21709 c1c(n[nH]n1)N=CN 8.42285 1.171100 1.031860 3.3815 67.04 -0.2113 -0.0096 0.2017 1056.6052 0.098377 -390.971446 -390.964345 -390.963401 -391.003281 25.294 -1261.581744 -1268.678871 -1275.790430 -1173.573607 21709 gdb_21710 C(=Nc1n[nH]nn1)N 8.58585 1.214620 1.064160 2.4706 63.09 -0.2257 -0.0116 0.2141 1014.7019 0.085974 -407.013706 -407.006506 -407.005562 -407.046051 24.460 -1139.496103 -1145.641926 -1152.160490 -1058.185369 21710 gdb_21711 c1nc(no1)N=CN 8.39175 1.203280 1.065630 3.3250 61.76 -0.2370 -0.0226 0.2144 1020.5852 0.085339 -410.846057 -410.839151 -410.838206 -410.877504 24.235 -1195.169957 -1201.500895 -1208.018831 -1113.655910 21711 gdb_21712 c1c(non1)N=CN 8.42776 1.166430 1.033330 5.9169 62.61 -0.2384 -0.0375 0.2009 1042.6656 0.084523 -410.806079 -410.799011 -410.798067 -410.837818 24.665 -1170.083402 -1176.312684 -1182.831247 -1088.752588 21712 gdb_21713 C(=Nc1nnon1)N 8.62824 1.194160 1.057960 6.3169 59.02 -0.2513 -0.0575 0.1938 1009.0461 0.072218 -426.850628 -426.843696 -426.842752 -426.882227 23.917 -1049.434129 -1054.859572 -1060.785139 -974.392838 21713 gdb_21714 C(c1c(nno1)N)N 3.52249 1.921520 1.297300 5.1911 61.03 -0.2126 -0.0262 0.1864 890.9506 0.108748 -412.007748 -412.000383 -411.999439 -412.039412 27.114 -1296.289894 -1304.109912 -1311.814467 -1201.541056 21714 gdb_21715 C(c1c(onn1)N)N 3.56552 1.914040 1.303160 5.1498 61.62 -0.2168 -0.0097 0.2071 887.5045 0.108369 -412.017315 -412.009882 -412.008938 -412.048846 27.599 -1302.293273 -1310.070620 -1317.775175 -1207.460975 21715 gdb_21716 [NH3+]CC1=C([O-])C=NN1 3.64312 1.884580 1.283660 5.1589 63.72 -0.1974 0.0243 0.2217 904.7587 0.122177 -395.988146 -395.980941 -395.979996 -396.019522 27.197 -1432.593634 -1441.403233 -1449.700157 -1331.286699 21716 gdb_21717 [NH3+]CC1=C([O-])C=NO1 3.63520 1.241750 0.930110 2.0762 65.15 -0.2596 -0.1015 0.1581 1192.3387 0.102729 -415.825100 -415.815546 -415.814602 -415.860779 31.592 -1342.551740 -1348.998768 -1356.703323 -1250.682540 21717 gdb_21718 [NH3+]CC1=C([O-])N=NO1 3.70256 1.230980 0.928350 3.3491 62.13 -0.2707 -0.1174 0.1533 1179.7601 0.089616 -431.872540 -431.862755 -431.861811 -431.908500 31.786 -1223.716596 -1229.129489 -1236.241048 -1138.401100 21718 gdb_21719 [NH3+]CC1=C([O-])NN=N1 3.75713 1.937300 1.316520 4.3705 59.62 -0.2172 0.0183 0.2355 871.7362 0.110231 -412.033866 -412.026991 -412.026047 -412.064960 25.766 -1312.679175 -1320.806671 -1328.511227 -1217.572655 21719 gdb_21720 [NH3+]CC1=C([O-])ON=C1 3.86289 1.876740 1.300460 6.0829 59.65 -0.2189 0.0138 0.2327 882.1996 0.109388 -415.851116 -415.844324 -415.843379 -415.882178 25.430 -1358.877015 -1367.057222 -1374.761150 -1264.110605 21720 gdb_21721 [NH3+]CC1=C([O-])ON=N1 3.80069 1.948340 1.324380 5.9820 56.80 -0.2337 -0.0182 0.2155 854.9293 0.096524 -431.895012 -431.888140 -431.887196 -431.926132 25.273 -1237.817978 -1245.058805 -1252.170364 -1149.465339 21721 gdb_21722 c1c(onc1O)CN 5.39593 1.322350 1.081650 2.2668 60.15 -0.2432 0.0010 0.2441 1034.1342 0.108380 -415.847577 -415.840246 -415.839302 -415.879496 26.820 -1356.656260 -1364.498240 -1372.202796 -1262.427626 21722 gdb_21723 C(c1nc(no1)N)N 5.01043 1.426030 1.125270 2.2104 59.21 -0.2393 -0.0072 0.2321 1003.7430 0.109084 -412.040981 -412.033336 -412.032392 -412.073872 27.276 -1317.143901 -1324.788216 -1332.492771 -1223.165016 21723 gdb_21724 C(c1nc(no1)O)N 5.13371 1.432790 1.143670 3.8873 55.47 -0.2537 -0.0179 0.2358 975.5854 0.096696 -431.912818 -431.905539 -431.904595 -431.945024 25.769 -1248.991404 -1255.976834 -1263.088393 -1161.320239 21724 gdb_21725 [NH3+]CC1=N[N-]C(=O)O1 3.84591 1.088340 0.997530 6.6285 74.74 -0.2525 -0.1124 0.1401 1189.2835 0.088345 -431.873123 -431.865586 -431.864642 -431.905188 28.550 -1224.082434 -1230.905967 -1238.017526 -1136.322790 21725 gdb_21726 [NH3+]CC1=N[N-]C(O)=N1 5.05119 1.417040 1.142750 3.9703 59.45 -0.2262 0.0286 0.2548 991.7151 0.109773 -412.054483 -412.047208 -412.046264 -412.086193 26.789 -1325.616528 -1333.493021 -1341.197576 -1230.896554 21726 gdb_21727 [NH3+]CC1=NNC=C1[O-] 3.63524 1.912090 1.302430 1.3930 63.54 -0.1980 0.0274 0.2255 896.9586 0.122255 -395.991792 -395.984683 -395.983739 -396.022989 27.160 -1434.881532 -1443.751372 -1452.048923 -1333.462273 21727 gdb_21728 [NH3+]CC1=NOC(=N)[N-]1 6.64130 1.326640 1.120620 6.0165 62.82 -0.2251 -0.0204 0.2047 1006.9385 0.108625 -412.009570 -412.002264 -412.001320 -412.041413 26.720 -1297.433216 -1305.290256 -1312.994812 -1202.796701 21728 gdb_21729 [NH3+]CC1=NOC([O-])=C1 6.23391 1.271550 1.111760 6.7648 61.85 -0.2303 -0.0245 0.2058 1020.4643 0.108643 -415.852297 -415.845098 -415.844154 -415.883995 26.527 -1359.618103 -1367.542914 -1375.247469 -1265.250789 21729 gdb_21730 [NH3+]CC1=NOC=C1[O-] 3.66582 1.909290 1.305150 3.7135 59.66 -0.2205 -0.0049 0.2156 881.6396 0.109241 -415.841840 -415.834982 -415.834037 -415.872925 25.904 -1353.056241 -1361.195033 -1368.898961 -1258.304265 21730 gdb_21731 C(c1c(non1)N)N 3.53787 1.913570 1.313260 5.1637 59.81 -0.2359 -0.0236 0.2123 885.8372 0.109339 -411.996617 -411.989460 -411.988516 -412.027953 26.778 -1289.305092 -1297.255631 -1304.960186 -1194.350430 21731 gdb_21732 [NH3+]CC1=NON=C1[O-] 3.76494 1.941050 1.325860 6.3259 55.73 -0.2579 -0.0334 0.2245 856.2396 0.097227 -431.873265 -431.866582 -431.865638 -431.904254 24.818 -1224.171540 -1231.530966 -1238.642525 -1135.736697 21732 gdb_21733 c1c2c(no1)ocn2 5.63395 2.320310 1.643460 2.0649 53.32 -0.2603 -0.0520 0.2083 675.3669 0.063339 -413.438627 -413.433766 -413.432822 -413.467572 18.712 -1100.721695 -1106.559411 -1111.891982 -1031.368772 21733 gdb_21734 c1c2c(no1)onn2 5.56602 2.297000 1.625990 3.3470 52.03 -0.2868 -0.0985 0.1883 666.7991 0.049232 -429.437860 -429.432586 -429.431642 -429.467197 19.437 -951.636224 -956.325599 -961.065174 -888.906659 21734 gdb_21735 c1c2c(nco2)no1 5.62886 2.315880 1.640800 3.8359 53.26 -0.2645 -0.0552 0.2093 676.0063 0.063358 -413.435660 -413.430801 -413.429857 -413.464607 18.699 -1098.859875 -1104.698847 -1110.031418 -1029.508208 21735 gdb_21736 c1c2c(co1)onn2 5.63160 2.231300 1.598110 2.8101 55.42 -0.2411 -0.0745 0.1665 688.6039 0.061743 -413.415821 -413.410601 -413.409657 -413.445000 20.093 -1086.410724 -1092.023165 -1097.355736 -1017.204639 21736 gdb_21737 c1c2c(nno2)no1 5.64253 2.300370 1.634150 2.4430 51.60 -0.2762 -0.1027 0.1734 664.2325 0.049482 -429.431758 -429.426659 -429.425715 -429.460889 19.145 -947.807164 -952.606353 -957.345928 -884.948332 21737 gdb_21738 c1coc2c1onc2 5.55462 2.242000 1.597290 3.0238 57.87 -0.2379 -0.0331 0.2048 705.4598 0.074936 -397.383542 -397.378455 -397.377511 -397.412665 19.860 -1214.759533 -1221.344612 -1227.270180 -1139.140933 21738 gdb_21739 c1coc2c1onn2 5.52229 2.320630 1.633980 4.1422 55.14 -0.2532 -0.0620 0.1911 679.8931 0.061952 -413.424158 -413.418947 -413.418003 -413.453364 19.820 -1091.642267 -1097.260355 -1102.592926 -1022.453124 21739 gdb_21740 c1coc2c1cno2 5.57879 2.256760 1.606780 3.4942 56.63 -0.2361 -0.0152 0.2209 703.5414 0.074771 -397.384789 -397.379660 -397.378715 -397.413932 20.026 -1215.542036 -1222.100760 -1228.025700 -1139.935987 21740 gdb_21741 O1C=CC2=C1ON=N2 3.94896 2.015810 1.334560 4.0905 62.06 -0.2223 -0.0828 0.1395 802.9995 0.060723 -413.473130 -413.466964 -413.466020 -413.503687 22.218 -1122.372638 -1127.391455 -1132.724026 -1054.031260 21741 gdb_21742 c1coc2n1cnn2 5.68934 2.366660 1.671390 6.2512 56.08 -0.2453 -0.0183 0.2270 681.1321 0.075479 -393.582233 -393.577159 -393.576215 -393.611318 19.678 -1178.564813 -1185.157423 -1191.082991 -1102.562178 21742 gdb_21743 c1coc2n1ncn2 5.62890 2.434030 1.699250 3.3974 56.08 -0.2505 -0.0131 0.2374 673.6706 0.076166 -393.595215 -393.590215 -393.589271 -393.624257 19.268 -1186.711135 -1193.350181 -1199.275748 -1110.681517 21743 gdb_21744 c1coc2n1nnn2 5.79022 2.418800 1.706100 6.1285 52.60 -0.2740 -0.0405 0.2335 657.5523 0.063252 -409.604015 -409.599094 -409.598150 -409.633018 18.655 -1043.629043 -1049.428481 -1054.761053 -973.952326 21744 gdb_21745 c1c2c(nco2)on1 5.69545 2.312750 1.644830 3.3872 53.42 -0.2573 -0.0498 0.2076 675.6501 0.063460 -413.438529 -413.433628 -413.432684 -413.467554 18.603 -1100.660199 -1106.472815 -1111.805386 -1031.357477 21745 gdb_21746 c1nc2c(o1)nno2 5.62552 2.387190 1.675990 3.2853 50.79 -0.2705 -0.0785 0.1919 652.5138 0.050156 -429.475671 -429.470512 -429.469568 -429.504921 18.818 -975.362967 -980.124505 -984.864080 -912.578809 21746 gdb_21747 c1c2c(ocn2)on1 5.67439 2.313840 1.643620 1.9604 52.79 -0.2557 -0.0314 0.2243 676.5015 0.063095 -413.436491 -413.431530 -413.430586 -413.465544 18.908 -1099.381335 -1105.156301 -1110.488872 -1030.096184 21747 gdb_21748 O1C=NC2=C1ON=N2 3.95944 2.075030 1.361500 2.1420 58.02 -0.2446 -0.0966 0.1480 776.7583 0.049352 -429.532719 -429.526776 -429.525832 -429.563141 20.874 -1011.161100 -1015.430671 -1020.170247 -949.112383 21748 gdb_21749 c1nc2c(o1)non2 5.62892 2.399470 1.682330 3.6125 49.65 -0.3037 -0.0861 0.2177 650.7020 0.050979 -429.457388 -429.452638 -429.451693 -429.486266 17.962 -963.890220 -968.908409 -973.647357 -900.872628 21749 gdb_21750 c1cn2c(n1)ocn2 5.62813 2.427930 1.696200 2.1261 56.40 -0.2350 -0.0235 0.2115 674.8250 0.075900 -393.590403 -393.585360 -393.584416 -393.619480 19.445 -1183.691562 -1190.303624 -1196.229192 -1107.683907 21750 gdb_21751 c1nnc2n1nco2 5.80802 2.418070 1.707270 4.5044 52.27 -0.2686 -0.0433 0.2253 656.4259 0.063823 -409.618069 -409.613170 -409.612226 -409.647080 18.447 -1052.448055 -1058.261298 -1063.593870 -982.776358 21751 gdb_21752 c1nc2n(n1)nco2 5.75672 2.494670 1.740450 2.5034 52.15 -0.2745 -0.0389 0.2356 648.1510 0.064496 -409.629847 -409.625034 -409.624090 -409.658798 18.018 -1059.838856 -1065.706065 -1071.038636 -990.129508 21752 gdb_21753 c1nn2c(o1)nnn2 5.91320 2.477200 1.745820 5.2350 48.80 -0.3067 -0.0641 0.2426 632.8313 0.051457 -425.636502 -425.631753 -425.630808 -425.665419 17.489 -915.410757 -920.428946 -925.167894 -852.057448 21753 gdb_21754 c12c(non1)onn2 5.49150 2.371280 1.656140 1.3054 49.01 -0.3119 -0.1328 0.1791 644.9344 0.036614 -445.451882 -445.446612 -445.445668 -445.481324 18.857 -811.830984 -815.633688 -819.780268 -755.544681 21754 gdb_21755 c1c2c(cno2)on1 5.73526 2.226120 1.603660 0.0000 53.92 -0.2732 -0.0655 0.2077 688.3864 0.062811 -413.399299 -413.394348 -413.393404 -413.428368 18.897 -1076.043021 -1081.824261 -1087.156832 -1006.767909 21755 gdb_21756 c1c2c(nno2)on1 5.72947 2.301750 1.642070 2.1360 51.00 -0.2864 -0.0940 0.1925 662.7223 0.049846 -429.436286 -429.431255 -429.430311 -429.465392 18.800 -950.648525 -955.490384 -960.229960 -887.774005 21756 gdb_21757 c1c2cnoc2on1 5.73749 2.241790 1.611950 3.1573 53.21 -0.2715 -0.0431 0.2284 686.7226 0.062659 -413.405534 -413.400525 -413.399581 -413.434634 19.093 -1079.955539 -1085.700384 -1091.032956 -1010.699881 21757 gdb_21758 O1N=CC2=C1ON=N2 3.93470 2.015580 1.332830 4.2995 58.46 -0.2596 -0.1050 0.1545 789.0451 0.048724 -429.492222 -429.486194 -429.485250 -429.522752 21.191 -985.748868 -989.965101 -994.704676 -923.767922 21758 gdb_21759 c1cn2cnoc2n1 5.65689 2.365770 1.668140 4.3963 56.73 -0.2396 -0.0314 0.2082 682.8532 0.075437 -393.574352 -393.569270 -393.568326 -393.603446 19.683 -1173.619415 -1180.207005 -1186.132572 -1097.622428 21759 gdb_21760 c1nnc2n1cno2 5.85056 2.353480 1.678340 5.2823 52.52 -0.2680 -0.0536 0.2144 664.5243 0.063245 -409.600485 -409.595523 -409.594579 -409.629543 18.757 -1041.413936 -1047.187647 -1052.520218 -971.771733 21760 gdb_21761 c1nc2n(n1)cno2 5.77051 2.424600 1.707260 2.2108 52.59 -0.2819 -0.0474 0.2344 656.9102 0.064022 -409.615051 -409.610184 -409.609240 -409.644042 18.279 -1050.554232 -1056.387556 -1061.720128 -980.869986 21761 gdb_21762 c1noc2n1nnn2 5.94902 2.403660 1.711950 3.9151 49.11 -0.3049 -0.0761 0.2289 641.6143 0.050892 -425.619995 -425.615165 -425.614221 -425.648984 17.820 -905.052466 -910.019827 -914.759402 -841.744338 21762 gdb_21763 c12c(nno1)onn2 5.70687 2.373610 1.676370 0.0001 48.18 -0.2980 -0.1206 0.1774 638.9117 0.036644 -445.469261 -445.464068 -445.463124 -445.498474 18.898 -822.736463 -826.587485 -830.734065 -766.306461 21763 gdb_21764 O1N=NC2=C1ON=N2 2.39403 1.244580 0.818870 0.7387 57.25 -0.2592 -0.0798 0.1794 1199.8234 0.033197 -445.561850 -445.553116 -445.552172 -445.600531 24.741 -880.836893 -882.465907 -886.612486 -830.348147 21764 gdb_21765 c1cn2c(n1)onn2 5.70581 2.425220 1.701850 2.7166 53.99 -0.2555 -0.0714 0.1841 659.6182 0.062712 -409.591574 -409.586557 -409.585612 -409.620630 19.100 -1035.822204 -1041.561401 -1046.893345 -966.178745 21765 gdb_21766 c1nnc2n1nno2 5.89742 2.409810 1.710760 2.9343 49.70 -0.2878 -0.0939 0.1939 642.0642 0.050423 -425.615378 -425.610462 -425.609518 -425.644413 18.246 -902.155257 -907.068652 -911.808228 -838.875994 21766 gdb_21767 c1nc2n(n1)nno2 5.80216 2.491840 1.743190 0.7033 49.89 -0.2983 -0.0882 0.2101 634.0971 0.051091 -425.630153 -425.625308 -425.624364 -425.659123 17.876 -911.426702 -916.384651 -921.124226 -848.106651 21767 gdb_21768 c12nnnn1nno2 5.97654 2.467250 1.746330 2.1840 46.36 -0.3270 -0.1152 0.2119 619.5816 0.037876 -441.632177 -441.627357 -441.626412 -441.661154 17.478 -764.092609 -768.177065 -772.323017 -707.154325 21768 gdb_21769 c1cnnccc1=O 4.05460 2.043270 1.386060 1.4224 67.40 -0.2457 -0.1177 0.1280 810.0106 0.084699 -377.495885 -377.489592 -377.488648 -377.526650 22.939 -1272.984838 -1279.701694 -1286.220258 -1191.659044 21769 gdb_21770 c1nc(=O)ncnn1 3.75754 2.514330 1.814810 3.4687 54.50 -0.2565 -0.1386 0.1179 674.1687 0.061022 -409.600768 -409.594916 -409.593972 -409.630764 21.083 -1041.591521 -1046.806749 -1052.139320 -972.537921 21770 gdb_21771 C#Cc1[nH]c(=O)on1 7.32563 1.384840 1.164670 5.4297 57.74 -0.2621 -0.0592 0.2028 910.9335 0.060208 -413.441652 -413.435189 -413.434244 -413.472371 23.520 -1102.619909 -1107.452356 -1112.784300 -1034.380188 21771 gdb_21772 c1[nH]c(=O)c(=O)on1 3.34892 2.535110 1.442870 5.5959 51.72 -0.2817 -0.0790 0.2027 750.8480 0.060965 -450.610187 -450.604025 -450.603081 -450.640858 22.133 -1071.701286 -1076.721985 -1082.054557 -1003.175420 21772 gdb_21773 C#Cc1[nH]c(=O)[nH]n1 7.06900 1.380140 1.154700 2.6904 62.64 -0.2286 -0.0375 0.1911 929.2891 0.073192 -393.588850 -393.582149 -393.581204 -393.619682 24.740 -1182.717041 -1188.288693 -1194.213633 -1107.810664 21773 gdb_21774 C1Cn2c1n[nH]c2=O 4.17089 2.196030 1.465450 3.8031 59.84 -0.2183 0.0201 0.2384 789.9429 0.098061 -394.783504 -394.776995 -394.776051 -394.815012 23.350 -1304.521558 -1311.990797 -1319.102357 -1216.668415 21774 gdb_21775 c1c(=O)[nH]c(=O)[nH]n1 3.95612 2.051610 1.351000 1.5987 55.13 -0.2755 -0.0736 0.2019 802.2765 0.074976 -430.783131 -430.777064 -430.776119 -430.813533 22.447 -1167.954264 -1173.923129 -1179.848069 -1092.522034 21775 gdb_21776 c1(=O)c(=O)[nH]nn[nH]1 3.40533 2.493480 1.439460 2.5137 52.69 -0.2785 -0.0712 0.2073 748.9970 0.062010 -446.771472 -446.765389 -446.764445 -446.801977 21.957 -1012.033965 -1017.103610 -1022.436182 -943.043743 21776 gdb_21777 c1noc(=O)c(=O)o1 3.35390 2.615170 1.469410 3.5435 47.23 -0.3052 -0.1008 0.2044 728.7340 0.047935 -470.473869 -470.467795 -470.466851 -470.504671 21.187 -998.431452 -1002.618820 -1007.358395 -936.725355 21777 gdb_21778 C#Cc1noc(=O)o1 7.26911 1.435660 1.198880 4.2545 54.33 -0.2866 -0.0751 0.2115 879.6099 0.047625 -433.310222 -433.304031 -433.303087 -433.340786 22.077 -1032.417340 -1036.531916 -1041.271492 -970.817919 21778 gdb_21779 C(#N)c1noc(=O)o1 7.30493 1.439690 1.202670 0.1523 48.71 -0.3214 -0.1061 0.2152 855.5134 0.036958 -449.402350 -449.396469 -449.395525 -449.432743 20.279 -941.624318 -945.044242 -949.190821 -886.294967 21779 gdb_21780 C1Cn2c1noc2=O 4.23752 2.202590 1.476600 6.2901 56.41 -0.2523 -0.0054 0.2468 773.9746 0.085230 -414.638898 -414.632727 -414.631783 -414.670335 22.081 -1226.050930 -1232.843714 -1239.362278 -1144.890798 21780 gdb_21781 c1(=O)c(=O)onno1 3.40092 2.582320 1.467810 1.1808 44.91 -0.3259 -0.1176 0.2083 716.3611 0.034056 -486.463105 -486.456886 -486.455942 -486.494201 21.261 -843.072774 -846.279973 -850.426552 -787.928538 21781 gdb_21782 c1c(nncn1)C=O 5.73686 1.646530 1.279350 3.7380 60.10 -0.2558 -0.1066 0.1492 848.5008 0.072950 -393.584376 -393.578168 -393.577224 -393.615181 21.620 -1179.909565 -1185.790580 -1191.716147 -1104.986246 21782 gdb_21783 c1c(ncnn1)C=O 5.74878 1.641070 1.276640 1.7512 59.62 -0.2547 -0.1161 0.1386 847.3336 0.073242 -393.590441 -393.584310 -393.583365 -393.621062 21.510 -1183.715407 -1189.644740 -1195.569680 -1108.676626 21783 gdb_21784 c1c(nnnn1)C=O 5.94905 1.632190 1.280790 4.2299 56.01 -0.2741 -0.1343 0.1397 832.7419 0.059026 -409.574782 -409.568359 -409.567415 -409.606006 21.696 -1025.285073 -1030.141992 -1035.474564 -957.002053 21784 gdb_21785 c1cnnc(n1)C=O 5.66787 1.685770 1.299320 4.8572 59.96 -0.2528 -0.0976 0.1552 841.0600 0.072911 -393.585755 -393.579570 -393.578626 -393.616534 21.622 -1180.774900 -1186.670347 -1192.595915 -1105.835265 21785 gdb_21786 c1nc(nnn1)C=O 5.92324 1.681050 1.309430 3.7217 55.15 -0.2715 -0.1265 0.1450 819.9828 0.060138 -409.607381 -409.601117 -409.600173 -409.638386 21.190 -1045.741238 -1050.697932 -1056.030504 -977.320795 21786 gdb_21787 C(=O)c1[nH]c(=O)[nH]n1 7.44094 1.324750 1.124540 1.5779 57.00 -0.2469 -0.0832 0.1637 939.1051 0.073335 -430.762552 -430.755949 -430.755005 -430.793560 23.430 -1155.040756 -1160.673277 -1166.598844 -1079.988797 21787 gdb_21788 C(=O)c1[nH]c(=O)on1 7.61564 1.333050 1.134470 4.4332 51.50 -0.2798 -0.1053 0.1745 920.9651 0.060031 -450.612079 -450.605571 -450.604627 -450.643199 22.534 -1072.888533 -1077.692114 -1083.024686 -1004.644419 21788 gdb_21789 C(=O)c1noc(=O)o1 7.57896 1.376010 1.164570 2.1900 47.61 -0.3110 -0.1185 0.1924 891.0125 0.047506 -470.481913 -470.475677 -470.474733 -470.512850 21.145 -1003.479135 -1007.564846 -1012.304421 -941.857751 21789 gdb_21790 c1cn[nH]c1CC=O 5.80300 1.260690 1.116840 2.2695 64.65 -0.2438 -0.0368 0.2070 1015.1170 0.108434 -378.750333 -378.743117 -378.742173 -378.783579 25.118 -1432.310628 -1440.225399 -1447.929954 -1339.170722 21790 gdb_21791 c1cnoc1CC=O 6.31886 1.178930 1.095800 2.1160 61.31 -0.2556 -0.0434 0.2122 1029.1237 0.095005 -398.601991 -398.594931 -398.593987 -398.634876 24.251 -1351.495626 -1358.619736 -1365.731295 -1264.866754 21791 gdb_21792 c1c([nH]nn1)CC=O 6.03930 1.251320 1.114730 3.1823 60.63 -0.2604 -0.0478 0.2125 997.7768 0.096247 -394.785184 -394.778097 -394.777152 -394.818594 24.112 -1305.575773 -1312.682312 -1319.793244 -1218.916152 21792 gdb_21793 c1c(onn1)CC=O 6.64955 1.167380 1.085760 2.2770 57.94 -0.2690 -0.0577 0.2112 1015.5310 0.082391 -414.642531 -414.635495 -414.634551 -414.675178 23.878 -1228.330670 -1234.580659 -1241.099223 -1147.929824 21793 gdb_21794 c1c(cn[nH]1)CC=O 6.12344 1.171230 1.059280 1.7358 64.11 -0.2403 -0.0222 0.2181 1056.0737 0.108430 -378.748885 -378.741668 -378.740724 -378.782135 25.131 -1431.401995 -1439.316138 -1447.020694 -1338.264599 21794 gdb_21795 c1c(nn[nH]1)CC=O 6.26729 1.178040 1.092270 3.8345 60.42 -0.2482 -0.0273 0.2210 1026.9890 0.096169 -394.787297 -394.780228 -394.779284 -394.820571 24.214 -1306.901699 -1314.019534 -1321.131093 -1220.156738 21795 gdb_21796 c1c(con1)CC=O 6.24007 1.154300 1.046260 2.6525 60.15 -0.2585 -0.0421 0.2164 1050.7216 0.095125 -398.597433 -398.590387 -398.589443 -398.630380 24.167 -1348.635440 -1355.768335 -1362.879895 -1262.045473 21796 gdb_21797 c1c(nno1)CC=O 6.37792 1.158080 1.076670 2.1930 56.88 -0.2619 -0.0520 0.2099 1023.9599 0.082487 -414.640856 -414.633837 -414.632893 -414.673823 23.756 -1227.279592 -1233.540249 -1240.058813 -1147.079549 21797 gdb_21798 c1nc([nH]n1)CC=O 6.22111 1.205590 1.120090 1.6374 59.96 -0.2581 -0.0406 0.2175 1010.8080 0.096943 -394.813830 -394.806792 -394.805848 -394.847105 23.922 -1323.551395 -1330.688683 -1337.800242 -1236.807061 21798 gdb_21799 c1nc(on1)CC=O 6.80144 1.187200 1.089980 1.7178 56.56 -0.2726 -0.0497 0.2229 1010.4542 0.083484 -414.665860 -414.658944 -414.658000 -414.698845 23.114 -1242.969827 -1249.295118 -1255.813681 -1162.781080 21799 gdb_21800 c1c[nH]nc1CC=O 6.11471 1.192850 1.083250 4.0490 64.25 -0.2412 -0.0215 0.2197 1043.8208 0.108303 -378.752228 -378.745037 -378.744093 -378.785204 25.245 -1433.499757 -1441.430216 -1449.134772 -1340.190424 21800 gdb_21801 c1[nH]nc(n1)CC=O 6.52968 1.188700 1.093890 4.7654 59.68 -0.2462 -0.0221 0.2240 1024.0337 0.096785 -394.814462 -394.807459 -394.806515 -394.847102 24.041 -1323.947981 -1331.107231 -1338.218791 -1236.805179 21801 gdb_21802 c1c(n[nH]n1)CC=O 6.33054 1.176800 1.086830 2.3909 60.06 -0.2534 -0.0342 0.2191 1028.3911 0.096826 -394.792635 -394.785597 -394.784653 -394.825780 23.969 -1310.251342 -1317.388630 -1324.500189 -1223.425432 21802 gdb_21803 c1conc1CC=O 6.22659 1.190300 1.080710 2.0675 60.32 -0.2612 -0.0419 0.2193 1028.9046 0.095110 -398.601246 -398.594224 -398.593280 -398.634116 24.209 -1351.028132 -1358.176087 -1365.287647 -1264.389847 21803 gdb_21804 c1nc(no1)CC=O 6.73338 1.179620 1.083810 2.9073 55.94 -0.2637 -0.0427 0.2210 1013.5745 0.083542 -414.665020 -414.658162 -414.657218 -414.697507 23.126 -1242.442720 -1248.804406 -1255.322969 -1161.941473 21804 gdb_21805 c1c(non1)CC=O 6.32359 1.179580 1.081540 1.5579 56.64 -0.2737 -0.0649 0.2087 1015.4560 0.082934 -414.623819 -414.616887 -414.615943 -414.656874 23.327 -1216.588721 -1222.903972 -1229.422535 -1136.443899 21805 gdb_21806 C(C=O)c1nnon1 6.80831 1.173940 1.083970 1.4196 53.05 -0.2786 -0.0845 0.1941 999.8042 0.070386 -430.666858 -430.659994 -430.659050 -430.699518 22.802 -1094.991910 -1100.460651 -1106.386218 -1020.976596 21806 gdb_21807 c1cnn(c1)CC=O 6.47013 1.202560 1.115170 2.2026 64.33 -0.2478 -0.0391 0.2087 1027.9909 0.107825 -378.743679 -378.736488 -378.735543 -378.776951 24.866 -1428.135183 -1436.065642 -1443.769570 -1335.011592 21807 gdb_21808 c1cn(nn1)CC=O 6.81104 1.199920 1.109010 2.6527 60.46 -0.2683 -0.0520 0.2163 1009.8610 0.095748 -394.778922 -394.771908 -394.770964 -394.811742 23.904 -1301.646311 -1308.798659 -1315.910218 -1214.616461 21808 gdb_21809 c1ncn(n1)CC=O 7.04821 1.193790 1.098370 1.4955 59.63 -0.2660 -0.0479 0.2180 1013.3341 0.096464 -394.804469 -394.797408 -394.796464 -394.838170 23.612 -1317.677284 -1324.800138 -1331.911698 -1231.200268 21809 gdb_21810 c1nncn1CC=O 6.91835 1.156770 1.078900 3.6448 59.31 -0.2615 -0.0603 0.2012 1029.3682 0.095719 -394.791219 -394.784073 -394.783129 -394.824904 24.002 -1309.362789 -1316.432306 -1323.543865 -1222.875734 21810 gdb_21811 c1nnnn1CC=O 6.99977 1.190530 1.113610 3.5108 56.07 -0.2867 -0.0626 0.2241 993.1454 0.083636 -410.818522 -410.811561 -410.810617 -410.851713 23.003 -1177.891496 -1184.187922 -1190.706485 -1097.471825 21811 gdb_21812 c1cnn(n1)CC=O 6.83382 1.220840 1.127370 2.1963 60.57 -0.2610 -0.0425 0.2184 1001.6166 0.096212 -394.786580 -394.779486 -394.778541 -394.820695 23.658 -1306.451775 -1313.553922 -1320.664854 -1220.234549 21812 gdb_21813 c1nnn(n1)CC=O 7.26428 1.220650 1.119370 0.8284 56.58 -0.2807 -0.0543 0.2263 983.4805 0.084185 -410.824383 -410.817508 -410.816564 -410.857212 22.706 -1181.569327 -1187.919718 -1194.438281 -1100.922497 21813 gdb_21814 C(C=O)n1nnnn1 7.35904 1.205760 1.129500 2.5270 52.93 -0.2964 -0.0688 0.2276 968.3047 0.071152 -426.843748 -426.836814 -426.835870 -426.877919 22.168 -1045.116867 -1050.541055 -1056.466622 -971.689529 21814 gdb_21815 c1n[nH]c(=O)n1C=O 3.77291 2.041750 1.324810 1.7037 53.74 -0.2555 -0.0556 0.1999 815.8610 0.073794 -430.775379 -430.768951 -430.768006 -430.806221 22.732 -1163.089814 -1168.832149 -1174.757089 -1087.933689 21815 gdb_21816 c1noc(=O)n1C=O 3.86766 2.030620 1.331530 1.8122 50.13 -0.2916 -0.0718 0.2198 800.7707 0.060742 -450.628008 -450.621825 -450.620881 -450.658727 21.539 -1082.884124 -1087.891646 -1093.224217 -1014.388379 21816 gdb_21817 c1[nH]c(=O)n(n1)C=O 3.79752 2.062320 1.336500 5.0597 54.52 -0.2564 -0.0423 0.2140 812.5647 0.073764 -430.773927 -430.767575 -430.766631 -430.804692 22.623 -1162.178671 -1167.968697 -1173.894264 -1086.974227 21817 gdb_21818 c1nn(c(=O)o1)C=O 3.92848 2.049740 1.346950 2.5208 50.54 -0.2827 -0.0563 0.2264 795.1668 0.061113 -450.643337 -450.637216 -450.636272 -450.674012 21.320 -1092.503209 -1097.549637 -1102.882208 -1023.979854 21818 gdb_21819 C(=O)n1c(=O)[nH]nn1 3.82410 2.072440 1.344050 3.0687 50.97 -0.2861 -0.0755 0.2106 795.4999 0.061061 -446.785626 -446.779307 -446.778362 -446.816433 21.959 -1020.915727 -1025.837280 -1031.169224 -952.115013 21819 gdb_21820 C(=O)n1c(=O)onn1 3.92152 2.060530 1.350770 0.7355 47.32 -0.3175 -0.0960 0.2215 780.7822 0.047857 -466.641065 -466.634905 -466.633961 -466.671816 21.031 -942.473337 -946.606112 -951.345687 -880.375047 21820 gdb_21821 c1cn[nH]c1NC=O 6.06971 1.438480 1.162880 4.1651 62.91 -0.2228 -0.0102 0.2126 940.3557 0.097937 -394.819343 -394.812466 -394.811521 -394.850957 24.717 -1327.010853 -1334.249169 -1341.360101 -1239.224226 21821 gdb_21822 c1cnoc1NC=O 5.99368 1.516070 1.210010 5.9285 60.77 -0.2400 -0.0293 0.2107 904.9003 0.084718 -414.668956 -414.662293 -414.661348 -414.700814 23.473 -1244.912595 -1251.396646 -1257.914582 -1164.016645 21822 gdb_21823 c1c(onn1)NC=O 6.28439 1.489900 1.204370 6.0318 57.40 -0.2562 -0.0498 0.2064 890.2732 0.071969 -430.710275 -430.703581 -430.702637 -430.741946 23.236 -1122.236468 -1127.811886 -1133.737453 -1047.600548 21823 gdb_21824 c1c(cn[nH]1)NC=O 5.89878 1.446750 1.161800 5.5531 62.56 -0.2193 0.0063 0.2256 940.5971 0.098315 -394.819428 -394.812698 -394.811754 -394.850813 24.469 -1327.064191 -1334.394751 -1341.506310 -1239.133865 21824 gdb_21825 c1c(nn[nH]1)NC=O 6.11848 1.490060 1.198240 0.7562 58.30 -0.2358 -0.0095 0.2264 902.5544 0.086425 -410.864265 -410.857834 -410.856890 -410.895268 23.147 -1206.595641 -1213.224646 -1219.743209 -1124.802980 21825 gdb_21826 c1c(con1)NC=O 5.97405 1.458820 1.172500 4.2847 58.01 -0.2402 -0.0220 0.2182 918.9683 0.085160 -414.669791 -414.663297 -414.662353 -414.700942 23.301 -1245.436565 -1252.026665 -1258.545228 -1164.096966 21826 gdb_21827 c1c(nno1)NC=O 6.09721 1.502160 1.205230 2.8518 54.58 -0.2537 -0.0481 0.2057 884.7800 0.072779 -430.715723 -430.709354 -430.708410 -430.746740 22.555 -1125.655137 -1131.434495 -1137.360062 -1050.608826 21827 gdb_21828 c1nc(on1)NC=O 6.20454 1.555620 1.243780 4.0952 55.40 -0.2700 -0.0436 0.2264 870.1343 0.073597 -430.737852 -430.731469 -430.730525 -430.769130 22.040 -1139.541284 -1145.311857 -1151.237424 -1064.658752 21828 gdb_21829 c1c[nH]nc1NC=O 5.98538 1.465950 1.177540 3.1385 62.47 -0.2246 0.0041 0.2287 932.2419 0.098477 -394.828199 -394.821552 -394.820608 -394.859382 24.302 -1332.568072 -1339.950716 -1347.062275 -1244.510989 21829 gdb_21830 c1c(n[nH]n1)NC=O 6.07072 1.494210 1.199070 3.3079 58.18 -0.2417 -0.0152 0.2266 902.5937 0.086941 -410.867802 -410.861332 -410.860388 -410.898897 23.057 -1208.815140 -1215.419672 -1221.938236 -1127.080210 21830 gdb_21831 C(=O)Nc1n[nH]nn1 6.36953 1.490520 1.207870 5.1551 54.93 -0.2614 -0.0356 0.2258 887.9354 0.074337 -426.899276 -426.892810 -426.891866 -426.931027 22.169 -1079.961187 -1085.679049 -1091.604616 -1005.015277 21831 gdb_21832 c1conc1NC=O 6.05267 1.466750 1.180640 0.6190 58.36 -0.2557 -0.0243 0.2314 914.9752 0.085389 -414.677178 -414.670753 -414.669809 -414.708264 23.094 -1250.071974 -1256.705372 -1263.223935 -1168.691587 21832 gdb_21833 c1nc(no1)NC=O 6.31335 1.489850 1.205400 4.2393 54.32 -0.2688 -0.0379 0.2310 891.0788 0.073503 -430.735863 -430.729491 -430.728546 -430.767106 22.104 -1138.293168 -1144.070644 -1149.995584 -1063.388674 21833 gdb_21834 c1c(non1)NC=O 6.02761 1.499050 1.200490 3.5785 54.56 -0.2745 -0.0535 0.2210 887.7852 0.073164 -430.699228 -430.692917 -430.691973 -430.730261 22.249 -1115.304376 -1121.120130 -1127.045697 -1040.268105 21834 gdb_21835 C(=O)Nc1nnon1 6.45536 1.486540 1.208290 4.0758 51.27 -0.2885 -0.0799 0.2087 873.9524 0.060429 -446.736321 -446.729977 -446.729033 -446.767622 21.694 -989.976396 -994.882262 -1000.214833 -921.485671 21835 gdb_21836 c1cn[nH]c1OC=O 7.93159 1.204780 1.074320 1.2253 57.79 -0.2526 -0.0236 0.2290 1002.7769 0.085072 -414.689341 -414.682662 -414.681718 -414.720970 23.416 -1257.704366 -1264.178376 -1270.696940 -1176.664716 21836 gdb_21837 c1cnoc1OC=O 8.00003 1.265140 1.106400 2.6924 55.31 -0.2656 -0.0392 0.2263 963.9456 0.071798 -434.540884 -434.534348 -434.533404 -434.572503 22.457 -1176.817201 -1182.492392 -1188.417960 -1102.508840 21837 gdb_21838 O=COC1=CN=NO1 9.79858 0.956000 0.871020 2.8589 58.18 -0.2695 -0.0881 0.1814 1157.4010 0.057541 -450.618192 -450.610515 -450.609571 -450.651213 24.895 -1076.724495 -1080.794519 -1086.127090 -1009.673276 21838 gdb_21839 c1c(cn[nH]1)OC=O 7.77677 1.183990 1.063410 3.9091 57.41 -0.2538 -0.0098 0.2441 1012.0988 0.085187 -414.686791 -414.680112 -414.679168 -414.718599 23.338 -1256.104218 -1262.578228 -1269.096792 -1175.176892 21839 gdb_21840 c1c(nn[nH]1)OC=O 8.21382 1.237610 1.089410 5.3774 54.40 -0.2631 -0.0247 0.2384 972.0750 0.073102 -430.727172 -430.720695 -430.719751 -430.758605 22.350 -1132.839488 -1138.551075 -1144.476642 -1058.054220 21840 gdb_21841 c1c(con1)OC=O 7.88009 1.177120 1.058140 1.0998 53.86 -0.2766 -0.0356 0.2410 1000.8041 0.071810 -434.532949 -434.526443 -434.525499 -434.564606 22.365 -1171.837917 -1177.531934 -1183.457501 -1097.553402 21841 gdb_21842 c1c(nno1)OC=O 8.20007 1.229420 1.086770 2.4810 51.04 -0.2828 -0.0651 0.2177 960.4909 0.059377 -450.577136 -450.570709 -450.569765 -450.608628 21.795 -1050.961486 -1055.815895 -1061.148467 -982.950805 21842 gdb_21843 c1nc(on1)OC=O 8.39363 1.297970 1.130810 1.6404 50.67 -0.2983 -0.0563 0.2419 930.2341 0.060326 -450.603725 -450.597342 -450.596398 -450.635341 21.253 -1067.646323 -1072.528343 -1077.860914 -999.713453 21843 gdb_21844 c1c[nH]nc1OC=O 7.87077 1.240160 1.088340 5.6743 57.76 -0.2549 -0.0059 0.2490 991.0882 0.085240 -414.695038 -414.688402 -414.687458 -414.726468 23.449 -1261.279285 -1267.780278 -1274.298842 -1180.114761 21844 gdb_21845 c1c(n[nH]n1)OC=O 8.30526 1.232040 1.088680 3.2847 53.78 -0.2723 -0.0284 0.2439 972.5489 0.073682 -430.732594 -430.726124 -430.725180 -430.764000 22.185 -1136.241841 -1141.957821 -1147.883388 -1061.439631 21845 gdb_21846 c1conc1OC=O 8.06920 1.236850 1.084290 3.9730 54.21 -0.2849 -0.0354 0.2495 977.7012 0.072034 -434.542025 -434.535577 -434.534633 -434.573398 22.339 -1177.533189 -1183.263601 -1189.189168 -1103.070461 21846 gdb_21847 c1nc(no1)OC=O 8.41645 1.266620 1.112440 3.4536 49.88 -0.3036 -0.0519 0.2516 942.7491 0.060571 -450.604448 -450.598174 -450.597230 -450.635741 21.086 -1068.100012 -1073.050430 -1078.383002 -999.964457 21847 gdb_21848 c1c(non1)OC=O 8.40997 1.224040 1.078410 1.5072 50.63 -0.3074 -0.0684 0.2390 964.7808 0.059711 -450.561793 -450.555422 -450.554478 -450.593229 21.524 -1041.333615 -1046.223165 -1051.555737 -973.287794 21848 gdb_21849 C(=O)Oc1nnon1 8.61041 1.255260 1.107200 1.2836 47.10 -0.3255 -0.0959 0.2296 931.1983 0.047295 -466.602569 -466.596288 -466.595344 -466.633945 20.818 -918.316751 -922.373597 -927.113172 -856.610653 21849 gdb_21850 C#Cc1cn[nH]c1O 3.81669 1.912060 1.273880 2.2514 64.98 -0.2168 0.0146 0.2314 866.2556 0.084672 -377.511131 -377.504186 -377.503242 -377.542109 26.097 -1282.551840 -1288.859560 -1295.378124 -1201.359705 21850 gdb_21851 C#Cc1c(cn[nH]1)O 3.65688 1.957460 1.274980 2.7241 66.92 -0.2167 -0.0196 0.1971 865.8826 0.084489 -377.504606 -377.497590 -377.496646 -377.535653 26.247 -1278.457344 -1284.720511 -1291.239074 -1197.308507 21851 gdb_21852 C#Cc1c(nn[nH]1)O 3.78280 1.942400 1.283400 2.3667 63.46 -0.2290 -0.0345 0.1945 849.3560 0.072822 -393.546675 -393.540021 -393.539077 -393.577437 24.777 -1156.251848 -1161.852994 -1167.778561 -1081.301546 21852 gdb_21853 c1c(c2n(n1)CC2)O 4.08127 2.076100 1.400650 1.5887 64.93 -0.2056 0.0318 0.2374 834.1095 0.109403 -378.693802 -378.687145 -378.686201 -378.724907 24.568 -1396.836917 -1405.102465 -1412.807021 -1302.353514 21853 gdb_21854 C1Cn2c1c(nn2)O 4.36452 2.061400 1.425600 3.7835 61.17 -0.2229 0.0064 0.2293 809.8677 0.097810 -394.737688 -394.731481 -394.730537 -394.768089 23.243 -1275.771605 -1283.430353 -1290.541912 -1187.223810 21854 gdb_21855 OC1=CC(=N)C=NN1 3.99082 1.904020 1.289020 3.3219 66.03 -0.2047 -0.0306 0.1741 866.0969 0.097863 -394.788323 -394.781689 -394.780745 -394.818969 25.432 -1307.545523 -1314.936324 -1322.047884 -1219.151468 21855 gdb_21856 OC1=CC(=N)N=NN1 4.13828 1.914090 1.310880 5.6492 63.08 -0.2223 -0.0582 0.1641 841.8605 0.084476 -410.808117 -410.801250 -410.800306 -410.839277 25.269 -1171.362265 -1177.717676 -1184.236240 -1089.668123 21856 gdb_21857 OC1=CC(=N)N=NO1 2.26619 1.363590 0.901890 2.0402 55.46 -0.2558 -0.0289 0.2269 1167.4630 0.066380 -430.781724 -430.771736 -430.770792 -430.821326 29.661 -1167.071359 -1170.579761 -1176.505329 -1097.412212 21857 gdb_21858 OC1=CC(=N)NN=C1 3.94702 1.904550 1.284660 3.4887 66.00 -0.2072 -0.0483 0.1589 869.1387 0.097719 -394.790343 -394.783767 -394.782823 -394.820915 25.370 -1308.813092 -1316.240288 -1323.351848 -1220.372601 21858 gdb_21859 OC1=CC(=O)N=NO1 2.30046 1.265320 0.838330 2.2593 49.63 -0.2662 -0.0582 0.2080 1213.9899 0.054717 -450.681937 -450.672081 -450.671137 -450.722618 28.379 -1116.725057 -1119.427738 -1124.760309 -1054.480556 21859 gdb_21860 OC1=CC=NNC1=N 3.41782 2.345280 1.390870 2.4955 66.15 -0.2039 -0.0386 0.1653 813.7676 0.098238 -394.788955 -394.782547 -394.781603 -394.819391 24.873 -1307.942109 -1315.474727 -1322.586287 -1219.416277 21860 gdb_21861 OC1=CC=NOC1=N 3.57853 2.364610 1.423800 1.4420 61.91 -0.2384 -0.0632 0.1752 785.7113 0.085193 -414.652030 -414.645889 -414.644945 -414.682278 23.491 -1234.291378 -1241.102988 -1247.621551 -1152.385138 21861 gdb_21862 c1cnoc(=O)c1O 3.59814 2.384110 1.433970 3.4973 56.50 -0.2602 -0.0777 0.1825 767.4281 0.073088 -434.549940 -434.543961 -434.543016 -434.580083 22.480 -1182.499922 -1188.524636 -1194.449576 -1107.265358 21862 gdb_21863 c1c(nnn1C=O)O 7.96586 1.334850 1.143270 3.9169 56.33 -0.2525 -0.0734 0.1791 928.9564 0.072446 -430.721562 -430.715065 -430.714121 -430.752383 23.265 -1129.319162 -1135.018199 -1140.943766 -1054.149859 21863 gdb_21864 c1c(c(cnn1)O)O 3.51964 2.296710 1.389810 5.0222 58.93 -0.2300 -0.0269 0.2031 796.8605 0.085132 -414.675937 -414.669540 -414.668596 -414.706257 24.354 -1249.293235 -1255.944203 -1262.462767 -1167.432176 21864 gdb_21865 OC1=CN=NOC1=N 3.45932 2.389520 1.413290 3.5313 59.24 -0.2545 -0.0851 0.1694 776.7355 0.071651 -430.669302 -430.662801 -430.661857 -430.700097 24.009 -1096.525542 -1102.222069 -1108.147636 -1021.339923 21865 gdb_21866 OC1=CNN=CC1=N 3.40897 2.303220 1.374530 4.7604 67.34 -0.1952 -0.0243 0.1709 820.2465 0.097971 -394.776419 -394.769804 -394.768860 -394.806996 25.430 -1300.075656 -1307.478380 -1314.589939 -1211.638303 21866 gdb_21867 OC1=NC(=N)C=NN1 3.93476 2.062300 1.353110 3.7526 60.86 -0.2318 -0.0427 0.1891 819.9583 0.086768 -410.860459 -410.854115 -410.853171 -410.891067 23.827 -1204.207341 -1210.890940 -1217.409503 -1122.166815 21867 gdb_21868 OC1=NC(=N)C=NO1 4.04965 2.057130 1.364170 2.4215 57.26 -0.2638 -0.0654 0.1984 803.7860 0.073158 -430.705592 -430.699369 -430.698425 -430.736191 22.969 -1119.297843 -1125.168818 -1131.094385 -1043.989233 21868 gdb_21869 OC1=NC(=N)N=NN1 4.12505 2.072000 1.392730 4.2624 57.56 -0.2537 -0.0724 0.1814 791.5324 0.073923 -426.881535 -426.875284 -426.874339 -426.912251 23.135 -1068.828550 -1074.681326 -1080.606266 -993.233168 21869 gdb_21870 OC1=NC(=N)N=NO1 2.43378 1.308780 0.877770 0.9469 50.55 -0.2776 -0.0348 0.2428 1169.4585 0.055036 -446.856209 -446.846243 -446.845299 -446.896172 28.842 -1065.207195 -1067.840223 -1073.172794 -1002.151953 21870 gdb_21871 OC1=NC(=N)NN=N1 4.20165 2.068810 1.386250 1.7033 57.22 -0.2525 -0.0890 0.1635 792.2728 0.074741 -426.888694 -426.882642 -426.881698 -426.919066 22.510 -1073.320887 -1079.298537 -1085.224105 -997.509642 21871 gdb_21872 OC1=NC(=N)ON=N1 4.22211 2.069550 1.388800 3.0724 53.93 -0.2771 -0.1159 0.1612 780.3645 0.060159 -446.731116 -446.724870 -446.723926 -446.762104 22.590 -986.710212 -991.677573 -997.010145 -918.023077 21872 gdb_21873 C(#N)c1nc([nH]n1)O 7.17222 1.385680 1.161310 6.1473 55.04 -0.2709 -0.0424 0.2285 905.0196 0.062973 -409.676885 -409.670668 -409.669724 -409.707329 22.463 -1089.355624 -1094.341811 -1099.674382 -1020.583148 21873 gdb_21874 c1c(=O)nc(on1)O 4.07962 2.057890 1.367890 3.9905 51.60 -0.2688 -0.0814 0.1873 785.6154 0.060624 -450.597637 -450.591532 -450.590588 -450.628242 22.099 -1063.826048 -1068.882515 -1074.215087 -995.258767 21874 gdb_21875 OC1=NC(=O)N=NO1 2.33275 1.331100 0.887280 1.6385 45.56 -0.2975 -0.0296 0.2679 1151.5556 0.044471 -466.765846 -466.756313 -466.755368 -466.805860 26.631 -1020.774538 -1022.790724 -1027.529672 -964.488863 21875 gdb_21876 c1(=O)[nH]nnc(n1)O 4.23264 2.072510 1.391270 3.4265 51.74 -0.2711 -0.0997 0.1714 773.4256 0.062395 -446.789041 -446.783153 -446.782209 -446.819332 21.482 -1023.058671 -1028.250680 -1033.583252 -953.934162 21876 gdb_21877 c1nc(n(n1)C=O)O 3.75886 2.081170 1.339520 3.9764 54.35 -0.2698 -0.0538 0.2160 811.4162 0.073746 -430.756066 -430.749724 -430.748780 -430.786794 22.591 -1150.970733 -1156.767033 -1162.692601 -1075.743071 21877 gdb_21878 OC1=NC=NNC1=N 3.41990 2.478720 1.437110 1.2274 61.57 -0.2223 -0.0532 0.1691 779.8732 0.086936 -410.852385 -410.846200 -410.845256 -410.882759 23.507 -1199.140834 -1205.924206 -1212.442769 -1116.953470 21878 gdb_21879 OC1=NC=NOC1=N 3.40737 2.523940 1.449930 2.1525 57.53 -0.2560 -0.0781 0.1779 762.7690 0.073279 -430.700425 -430.694255 -430.693311 -430.731027 22.770 -1116.055504 -1121.959737 -1127.885304 -1040.748777 21879 gdb_21880 c1nc(c(=O)on1)O 3.43521 2.538150 1.459660 4.0927 52.13 -0.2770 -0.0927 0.1843 744.7442 0.061119 -450.598444 -450.592449 -450.591505 -450.628822 21.834 -1064.332448 -1069.457941 -1074.790513 -995.622722 21880 gdb_21881 c1cn(nc1O)C=O 5.25277 1.527100 1.183140 3.2796 61.03 -0.2489 -0.0440 0.2049 915.9019 0.085182 -414.696449 -414.690024 -414.689080 -414.727178 23.738 -1262.164700 -1268.798098 -1275.316661 -1180.560292 21881 gdb_21882 c1nc(nn1C=O)O 5.84521 1.503750 1.196050 4.1837 56.03 -0.2633 -0.0621 0.2012 894.6799 0.073654 -430.755130 -430.748826 -430.747882 -430.785832 22.595 -1150.383384 -1156.203530 -1162.129098 -1075.139408 21882 gdb_21883 c1c(nn(n1)C=O)O 7.27624 1.390660 1.167520 3.7219 57.22 -0.2645 -0.0649 0.1996 913.2607 0.073385 -430.733716 -430.727388 -430.726444 -430.764376 22.736 -1136.945907 -1142.750992 -1148.676560 -1061.675575 21883 gdb_21884 C(=O)n1nc(nn1)O 7.89716 1.398510 1.188110 2.4816 52.39 -0.2862 -0.0911 0.1951 888.3005 0.061015 -446.769004 -446.762749 -446.761805 -446.799656 21.905 -1010.485273 -1015.446986 -1020.779558 -941.587295 21884 gdb_21885 c1c2n(nc1O)CC2 6.47439 1.641550 1.338650 2.5883 64.92 -0.2117 0.0286 0.2403 868.6470 0.109739 -378.706658 -378.700274 -378.699330 -378.737313 24.196 -1404.904172 -1413.341031 -1421.045586 -1310.138391 21885 gdb_21886 C1Cn2c1nc(n2)O 6.70165 1.693910 1.380670 3.6975 60.15 -0.2278 0.0171 0.2449 835.2778 0.098259 -394.767915 -394.761678 -394.760734 -394.798636 23.011 -1294.739320 -1302.379242 -1309.490801 -1206.392328 21886 gdb_21887 c1cc(nnc1O)O 5.86334 1.610500 1.263460 1.4255 59.64 -0.2354 -0.0515 0.1839 865.9959 0.085659 -414.695732 -414.689624 -414.688679 -414.725833 23.767 -1261.714776 -1268.547094 -1275.065030 -1179.716292 21887 gdb_21888 C#Cc1cc(n[nH]1)O 7.62578 1.289520 1.103000 1.7016 67.18 -0.2251 -0.0217 0.2033 980.2014 0.084667 -377.513251 -377.506349 -377.505404 -377.544104 26.077 -1283.882159 -1290.216862 -1296.734798 -1202.611586 21888 gdb_21889 c1c([nH]nc1O)C#N 7.60191 1.297350 1.108220 2.8889 60.96 -0.2494 -0.0472 0.2022 952.4084 0.074413 -393.615585 -393.609080 -393.608136 -393.646247 23.874 -1199.493494 -1205.188138 -1211.113705 -1124.480440 21889 gdb_21890 OC1=NNC(=N)C=C1 5.67225 1.607790 1.252710 2.3207 65.61 -0.2022 -0.0526 0.1497 888.9849 0.097983 -394.796642 -394.790152 -394.789208 -394.827160 25.192 -1312.765771 -1320.246933 -1327.358493 -1224.291394 21890 gdb_21891 OC1=NNC(=N)C=N1 5.86853 1.661220 1.294720 0.7737 61.74 -0.2136 -0.0790 0.1346 853.2639 0.086290 -410.844351 -410.838009 -410.837065 -410.874906 24.075 -1194.099426 -1200.784280 -1207.302843 -1112.025642 21891 gdb_21892 c1cc(n[nH]c1=O)O 5.73297 1.612130 1.258290 3.0255 59.81 -0.2266 -0.0636 0.1630 866.5222 0.086164 -414.703352 -414.697149 -414.696204 -414.733638 23.808 -1266.496395 -1273.269099 -1279.787035 -1184.614000 21892 gdb_21893 c1c(=O)[nH]nc(n1)O 5.92381 1.662300 1.298050 2.5132 55.95 -0.2408 -0.0876 0.1532 832.5135 0.074335 -430.747841 -430.741786 -430.740842 -430.778088 22.763 -1145.809471 -1151.785867 -1157.711434 -1070.279978 21893 gdb_21894 c1c([nH]nc1O)C=O 7.65737 1.285480 1.100700 1.2553 60.83 -0.2397 -0.0676 0.1722 970.5012 0.085275 -414.694059 -414.687388 -414.686444 -414.724961 24.399 -1260.664953 -1267.143984 -1273.662547 -1179.169105 21894 gdb_21895 C#Cc1c[nH]nc1O 3.79061 1.905680 1.268140 2.4563 65.34 -0.2174 0.0009 0.2183 871.4974 0.084691 -377.512688 -377.505780 -377.504836 -377.543566 26.183 -1283.528871 -1289.859810 -1296.378373 -1202.273986 21895 gdb_21896 c1c(c(n[nH]1)O)C#N 3.77989 1.929680 1.277500 5.6410 59.33 -0.2504 -0.0225 0.2279 845.4166 0.074762 -393.618946 -393.612519 -393.611575 -393.649586 23.680 -1201.602551 -1207.346141 -1213.271709 -1126.575693 21896 gdb_21897 c1c(c(n[nH]1)O)C=O 3.61271 1.873700 1.233800 3.7757 59.05 -0.2447 -0.0402 0.2045 879.4657 0.085509 -414.693770 -414.687102 -414.686157 -414.724730 24.343 -1260.483603 -1266.964516 -1273.482452 -1179.024150 21897 gdb_21898 OC1=NNC=CC1=N 3.37771 2.399170 1.402780 4.6480 66.16 -0.1993 -0.0210 0.1783 808.4357 0.098533 -394.794414 -394.787931 -394.786987 -394.824860 25.123 -1311.367681 -1318.853236 -1325.964795 -1222.848124 21898 gdb_21899 C#Cc1c(n[nH]n1)O 3.80365 1.968900 1.297350 1.6677 61.62 -0.2328 -0.0250 0.2078 842.7956 0.073139 -393.549805 -393.543125 -393.542181 -393.580555 24.822 -1158.215952 -1163.800782 -1169.726349 -1083.258119 21899 gdb_21900 C(#N)c1c(n[nH]n1)O 3.79810 1.992040 1.306700 5.4018 55.71 -0.2671 -0.0502 0.2169 817.6575 0.062994 -409.652808 -409.646568 -409.645624 -409.683332 22.499 -1074.247090 -1079.218844 -1084.551415 -1005.524814 21900 gdb_21901 C(=O)c1c(n[nH]n1)O 3.68794 1.912390 1.259350 4.4227 55.42 -0.2554 -0.0607 0.1946 853.1249 0.073641 -430.726315 -430.719795 -430.718851 -430.757232 23.239 -1132.301712 -1137.986316 -1143.911884 -1057.192650 21901 gdb_21902 C#Cc1cc(no1)O 7.83967 1.305380 1.119050 1.7108 63.86 -0.2498 -0.0461 0.2036 958.1457 0.071756 -397.361725 -397.355146 -397.354202 -397.392402 24.606 -1201.069169 -1206.718005 -1212.643572 -1126.425718 21902 gdb_21903 c1c(onc1O)C#N 7.79827 1.313050 1.123820 3.7570 57.45 -0.2824 -0.0734 0.2090 931.4913 0.061327 -413.460692 -413.454465 -413.453521 -413.491198 22.570 -1114.567681 -1119.548220 -1124.880791 -1046.194300 21903 gdb_21904 OC1=NOC(=N)C=C1 5.61924 1.648320 1.274470 2.6342 61.80 -0.2343 -0.0733 0.1610 864.7230 0.084574 -414.645534 -414.639150 -414.638206 -414.676137 24.231 -1230.215079 -1236.874205 -1243.392768 -1148.531605 21904 gdb_21905 OC1=NOC(=N)C=N1 5.79704 1.700020 1.314530 1.0106 57.57 -0.2517 -0.0969 0.1548 830.7740 0.072829 -430.691831 -430.685582 -430.684637 -430.722465 23.139 -1110.662692 -1116.517351 -1122.442291 -1035.376045 21905 gdb_21906 C#Cc1nc(no1)O 7.50930 1.386160 1.170160 3.1490 58.81 -0.2662 -0.0660 0.2002 910.9557 0.060241 -413.423301 -413.416894 -413.415950 -413.453885 23.389 -1091.104492 -1095.972079 -1101.304650 -1022.780057 21906 gdb_21907 C(#N)c1nc(no1)O 7.50111 1.392540 1.174500 2.7756 52.87 -0.2967 -0.0957 0.2010 885.9630 0.049630 -429.518512 -429.512429 -429.511485 -429.548924 21.505 -1002.246080 -1006.427800 -1011.167375 -940.191087 21907 gdb_21908 c1cc(=O)onc1O 5.69558 1.646920 1.277520 4.4059 55.92 -0.2593 -0.0873 0.1720 845.0994 0.072431 -434.545669 -434.539476 -434.538532 -434.576090 23.213 -1179.819831 -1185.710258 -1191.635826 -1104.759715 21908 gdb_21909 c1c(=O)onc(n1)O 5.87716 1.697680 1.317190 2.4159 51.90 -0.2750 -0.1133 0.1616 811.8209 0.060622 -450.588878 -450.582814 -450.581870 -450.619329 22.169 -1058.329697 -1063.411892 -1068.744463 -989.665779 21909 gdb_21910 c1c(onc1O)C=O 7.79499 1.290810 1.107430 3.7112 56.94 -0.2749 -0.0853 0.1896 956.1944 0.071939 -434.536296 -434.529783 -434.528839 -434.567223 23.347 -1173.938190 -1179.627814 -1185.553381 -1099.195593 21910 gdb_21911 C(=O)c1nc(no1)O 7.65381 1.357280 1.152840 3.6952 52.01 -0.2875 -0.1054 0.1821 912.3009 0.060331 -450.597429 -450.591037 -450.590093 -450.628309 22.300 -1063.695526 -1068.571898 -1073.904470 -995.300810 21911 gdb_21912 C#Cc1conc1O 3.80581 1.904930 1.269500 1.1864 61.05 -0.2453 -0.0280 0.2173 857.4655 0.071814 -397.361082 -397.354475 -397.353531 -397.391829 24.734 -1200.665680 -1206.296946 -1212.222514 -1126.066156 21912 gdb_21913 c1c(c(no1)O)C#N 3.79151 1.928100 1.278130 2.5662 55.32 -0.2871 -0.0532 0.2339 832.1509 0.061627 -413.464232 -413.458025 -413.457080 -413.494790 22.488 -1116.789062 -1121.782152 -1127.114096 -1048.448312 21913 gdb_21914 c1c(c(no1)O)C=O 3.61874 1.871640 1.233610 1.7746 54.61 -0.2648 -0.0656 0.1992 867.0789 0.072257 -434.539298 -434.532780 -434.531835 -434.570275 23.279 -1175.821972 -1181.508458 -1187.433398 -1101.110750 21914 gdb_21915 c1conc(c1=O)O 3.38763 2.423250 1.412710 2.8034 56.23 -0.2555 -0.0639 0.1917 776.9010 0.072780 -434.530794 -434.524673 -434.523729 -434.561120 22.975 -1170.485635 -1176.421243 -1182.346810 -1095.365905 21915 gdb_21916 OC1CN2N=CC=C12 5.08711 1.797390 1.416830 1.3183 64.26 -0.2459 0.0157 0.2616 835.2701 0.109807 -378.696417 -378.690051 -378.689107 -378.727091 23.948 -1398.477853 -1406.926006 -1414.630562 -1303.723994 21916 gdb_21917 OC1CN2N=CN=C12 5.16834 1.841770 1.447060 2.5019 59.52 -0.2645 0.0015 0.2660 807.3049 0.098212 -394.753396 -394.747159 -394.746215 -394.784026 22.861 -1285.628517 -1293.268439 -1300.379998 -1197.224421 21917 gdb_21918 OC1CN2N=NC=C12 5.22631 1.790000 1.422420 3.6486 60.24 -0.2614 -0.0035 0.2579 816.2163 0.097642 -394.729775 -394.723546 -394.722602 -394.760307 23.085 -1270.806126 -1278.451069 -1285.562628 -1182.340535 21918 gdb_21919 c1c(c([nH]n1)CO)O 3.33432 1.842190 1.209350 2.4625 60.10 -0.2060 0.0248 0.2308 929.6563 0.108251 -415.861201 -415.853448 -415.852504 -415.893690 27.602 -1365.205443 -1372.782614 -1380.487170 -1271.334489 21919 gdb_21920 C(c1c(nn[nH]1)O)O 3.58408 1.803850 1.219940 4.2334 56.51 -0.2224 0.0018 0.2242 908.3090 0.096578 -431.906612 -431.899239 -431.898295 -431.938841 26.161 -1245.097083 -1252.023527 -1259.135087 -1157.440351 21920 gdb_21921 C(c1c(nno1)O)O 3.61406 1.929150 1.293000 2.5445 52.98 -0.2485 -0.0446 0.2039 855.2525 0.082761 -451.758862 -451.751481 -451.750537 -451.791202 25.741 -1164.653566 -1170.686438 -1177.205001 -1083.804052 21921 gdb_21922 c1c(c([nH]n1)O)CO 3.77556 1.864840 1.291660 1.8665 59.04 -0.2131 0.0364 0.2495 881.6558 0.109654 -415.872085 -415.865092 -415.864148 -415.903301 26.262 -1372.035251 -1380.089329 -1387.793884 -1277.365478 21922 gdb_21923 c1c([nH]nc1O)CO 6.79975 1.221760 1.066210 1.4423 59.90 -0.2197 0.0178 0.2374 1038.6450 0.108837 -415.874484 -415.867102 -415.866158 -415.906389 27.169 -1373.540645 -1381.350622 -1389.055177 -1279.303226 21923 gdb_21924 c1c(onc1O)CO 5.43447 1.317270 1.078220 1.1684 56.41 -0.2528 -0.0077 0.2451 1012.1864 0.095653 -435.725372 -435.718189 -435.717245 -435.757266 26.019 -1292.242461 -1299.288760 -1306.400319 -1204.735704 21924 gdb_21925 c1c(nncn1)CO 5.28062 1.602000 1.238610 3.0840 61.33 -0.2354 -0.0699 0.1656 901.6491 0.096616 -394.778287 -394.771343 -394.770398 -394.810342 24.302 -1301.247843 -1308.444116 -1315.555048 -1213.737948 21925 gdb_21926 c1c(ncnn1)CO 5.35925 1.580180 1.229700 4.3854 61.35 -0.2346 -0.0691 0.1656 905.8256 0.096616 -394.779471 -394.772554 -394.771610 -394.811245 24.275 -1301.990814 -1309.204030 -1316.315589 -1214.304589 21926 gdb_21927 c1c(nnnn1)CO 5.47041 1.590020 1.241480 5.7701 57.67 -0.2540 -0.0883 0.1657 884.4502 0.082908 -410.773099 -410.766052 -410.765107 -410.805077 24.237 -1149.388155 -1155.630615 -1162.148551 -1068.207316 21927 gdb_21928 c1c(c(n[nH]1)O)CO 3.50473 1.765360 1.182920 0.9966 59.32 -0.2142 0.0338 0.2480 941.0905 0.108237 -415.870226 -415.862484 -415.861540 -415.903267 27.646 -1370.868712 -1378.452785 -1386.157341 -1277.344143 21928 gdb_21929 c1c(c(no1)O)CO 3.51703 1.767670 1.185080 3.0578 55.62 -0.2519 0.0020 0.2540 926.8498 0.095504 -435.720906 -435.713554 -435.712610 -435.753210 26.136 -1289.440006 -1296.380256 -1303.491815 -1202.190527 21929 gdb_21930 C(c1[nH]nc(n1)O)O 7.01545 1.301380 1.105680 4.4744 55.37 -0.2289 0.0180 0.2469 988.1744 0.097008 -431.940321 -431.932888 -431.931944 -431.973060 26.087 -1266.249784 -1273.138577 -1280.250137 -1178.913081 21930 gdb_21931 C(c1nc(no1)O)O 6.85559 1.300020 1.126430 2.3780 51.84 -0.2701 -0.0268 0.2433 970.9265 0.084034 -451.790591 -451.783467 -451.782523 -451.822964 24.947 -1184.563800 -1190.757941 -1197.276504 -1103.734993 21931 gdb_21932 c1cnnc(n1)CO 5.22996 1.662850 1.271600 3.6849 61.94 -0.2505 -0.0849 0.1656 884.0325 0.096723 -394.782809 -394.776097 -394.775153 -394.814262 23.986 -1304.085439 -1311.427294 -1318.538854 -1216.197783 21932 gdb_21933 c1nc(nnn1)CO 5.44835 1.655970 1.280000 2.4676 57.63 -0.2671 -0.1056 0.1615 863.3936 0.083828 -410.806923 -410.800033 -410.799088 -410.839557 23.588 -1170.613019 -1176.953998 -1183.471934 -1089.843826 21933 gdb_21934 C(c1[nH]c(=O)[nH]n1)O 5.05883 1.438580 1.149030 4.3077 56.08 -0.2208 0.0100 0.2307 962.0047 0.097019 -431.954171 -431.946822 -431.945878 -431.986171 26.200 -1274.940783 -1281.882288 -1288.993847 -1187.140351 21934 gdb_21935 c1c(n[nH]c1O)CO 5.31696 1.310140 1.080660 1.9180 59.90 -0.2156 0.0366 0.2521 1028.2029 0.107990 -415.866527 -415.858806 -415.857862 -415.898908 27.828 -1368.547556 -1376.144807 -1383.849363 -1274.608831 21935 gdb_21936 c1c(c(n[nH]1)CO)O 3.63140 1.913850 1.303880 1.7042 59.46 -0.2095 0.0180 0.2275 877.6942 0.109400 -415.867909 -415.860843 -415.859899 -415.899156 26.669 -1369.414773 -1377.423043 -1385.127599 -1274.764453 21936 gdb_21937 C(c1c(n[nH]n1)O)O 3.33803 1.863160 1.296300 2.2491 55.77 -0.2396 -0.0077 0.2319 886.5495 0.097124 -431.912378 -431.905024 -431.904080 -431.944757 26.174 -1248.715300 -1255.653667 -1262.765226 -1161.152694 21937 gdb_21938 OCC1=NOC(=N)O1 7.01974 1.320600 1.121070 1.4831 53.66 -0.2610 -0.0150 0.2460 971.5470 0.083242 -451.773511 -451.766442 -451.765498 -451.805262 24.891 -1173.845946 -1180.074600 -1186.593164 -1092.626828 21938 gdb_21939 C(c1[nH]c(=O)on1)O 7.13411 1.279340 1.093240 6.8173 52.50 -0.2564 -0.0018 0.2546 984.8915 0.083398 -451.803412 -451.796010 -451.795065 -451.836445 25.318 -1192.609092 -1198.628786 -1205.146722 -1112.194442 21939 gdb_21940 C(c1noc(=O)o1)O 7.13726 1.319940 1.121730 5.2601 48.93 -0.2863 -0.0172 0.2691 953.2026 0.070940 -471.676354 -471.669300 -471.668356 -471.708539 23.872 -1125.149992 -1130.499507 -1136.425074 -1050.940778 21940 gdb_21941 C(c1c(non1)O)O 3.59385 1.790420 1.206960 2.7879 52.17 -0.2766 -0.0430 0.2336 900.9093 0.083338 -451.745365 -451.738204 -451.737260 -451.777298 25.292 -1156.184077 -1162.355001 -1168.873564 -1075.079167 21941 gdb_21942 c1cn[nH]c1CCO 6.71017 1.036800 0.964780 2.4235 66.64 -0.2342 0.0241 0.2583 1178.5003 0.132473 -379.937415 -379.929613 -379.928669 -379.970684 27.678 -1549.363647 -1558.687803 -1567.578350 -1442.867212 21942 gdb_21943 c1cnoc1CCO 6.88404 1.070930 0.981120 2.5196 63.49 -0.2547 -0.0098 0.2449 1144.4836 0.119246 -399.790492 -399.782884 -399.781940 -399.823451 26.681 -1469.439080 -1477.996421 -1486.293972 -1369.485682 21943 gdb_21944 c1c([nH]nn1)CCO 6.98328 1.034250 0.964600 4.5081 62.85 -0.2529 0.0002 0.2531 1158.3738 0.120332 -395.973372 -395.965728 -395.964784 -396.006485 26.655 -1423.322816 -1431.856939 -1440.154490 -1323.105864 21944 gdb_21945 c1c(onn1)CCO 7.22144 1.061180 0.976960 3.5617 60.05 -0.2718 -0.0376 0.2342 1127.9914 0.106676 -415.832124 -415.824528 -415.823584 -415.865066 26.240 -1346.959364 -1354.635054 -1362.339609 -1253.372671 21945 gdb_21946 c1c(cn[nH]1)CCO 6.75459 1.012370 0.941600 2.2791 66.32 -0.2358 0.0238 0.2596 1197.2513 0.132446 -379.935140 -379.927340 -379.926396 -379.968347 27.722 -1547.936064 -1557.261475 -1566.152022 -1441.400723 21946 gdb_21947 c1c(nn[nH]1)CCO 6.85347 1.041770 0.968090 3.3191 62.90 -0.2492 -0.0023 0.2469 1156.8411 0.120443 -395.974720 -395.967161 -395.966217 -396.007694 26.685 -1424.168699 -1432.756159 -1441.053711 -1323.864522 21947 gdb_21948 c1c(con1)CCO 6.83914 1.009420 0.937030 2.9016 62.54 -0.2574 -0.0114 0.2461 1183.9329 0.119271 -399.785245 -399.777636 -399.776692 -399.818305 26.646 -1466.146541 -1474.703253 -1483.000805 -1366.256520 21948 gdb_21949 c1c(nno1)CCO 6.88827 1.036430 0.960490 2.5095 59.44 -0.2656 -0.0415 0.2241 1146.8196 0.106851 -415.829764 -415.822269 -415.821325 -415.862616 26.156 -1345.478442 -1353.217511 -1360.922066 -1251.835274 21949 gdb_21950 c1nc([nH]n1)CCO 6.97612 1.058820 0.978680 2.0273 62.39 -0.2565 0.0093 0.2658 1145.3497 0.121274 -396.002313 -395.994776 -395.993831 -396.035405 26.345 -1441.483554 -1450.084820 -1458.381744 -1341.253424 21950 gdb_21951 c1nc(on1)CCO 7.64773 1.082410 0.959450 2.4366 58.65 -0.2789 -0.0239 0.2550 1129.3685 0.107600 -415.855848 -415.848338 -415.847394 -415.889230 25.586 -1361.846387 -1369.576043 -1377.280599 -1268.535799 21951 gdb_21952 c1c[nH]nc1CCO 6.67490 1.043970 0.969400 2.8859 66.56 -0.2415 0.0244 0.2659 1175.6868 0.132255 -379.937794 -379.929953 -379.929008 -379.971475 27.839 -1549.601473 -1558.901156 -1567.791076 -1443.363571 21952 gdb_21953 c1[nH]nc(n1)CCO 7.00549 1.076620 0.986800 3.1438 62.35 -0.2592 0.0096 0.2688 1136.9776 0.120960 -396.001457 -395.993881 -395.992936 -396.034362 26.514 -1440.946407 -1449.523200 -1457.820124 -1340.598932 21953 gdb_21954 c1c(n[nH]n1)CCO 6.97301 1.042230 0.971560 1.3423 62.39 -0.2618 -0.0040 0.2579 1154.2650 0.120953 -395.979656 -395.972032 -395.971088 -396.012968 26.473 -1427.266083 -1435.812756 -1444.110307 -1327.174005 21954 gdb_21955 C(CO)c1n[nH]nn1 7.06199 1.066270 0.994620 1.3936 58.80 -0.2706 -0.0288 0.2418 1118.6723 0.108877 -412.020443 -412.013037 -412.012092 -412.053597 25.449 -1304.256121 -1312.050410 -1319.754338 -1210.442271 21955 gdb_21956 c1conc1CCO 7.24909 1.062140 0.937120 1.4322 62.65 -0.2612 -0.0064 0.2548 1166.4487 0.119062 -399.788574 -399.780947 -399.780003 -399.821672 26.820 -1468.235518 -1476.780936 -1485.078487 -1368.369343 21956 gdb_21957 c1nc(no1)CCO 7.03483 1.066680 0.984160 2.2378 58.63 -0.2734 -0.0278 0.2456 1124.6161 0.107943 -415.854064 -415.846702 -415.845758 -415.886761 25.501 -1360.726911 -1368.549438 -1376.253994 -1266.986479 21957 gdb_21958 c1c(non1)CCO 7.52181 1.052720 0.934140 2.6990 58.90 -0.2776 -0.0423 0.2353 1151.3169 0.106977 -415.812817 -415.805309 -415.804365 -415.845908 25.877 -1334.844047 -1342.574958 -1350.279514 -1241.350854 21958 gdb_21959 C(CO)c1nnon1 7.06973 1.063700 0.986470 2.3369 55.71 -0.2871 -0.0734 0.2136 1108.8661 0.094864 -431.857319 -431.849970 -431.849026 -431.890141 25.142 -1214.165282 -1221.106786 -1228.218346 -1126.880662 21959 gdb_21960 c1cnn(c1)CCO 6.60140 1.107840 1.020910 1.0263 66.92 -0.2399 0.0210 0.2610 1129.0027 0.132427 -379.933044 -379.925419 -379.924475 -379.966024 27.175 -1546.620805 -1556.056030 -1564.946578 -1439.943020 21960 gdb_21961 c1cn(nn1)CCO 6.81307 1.101980 1.025540 3.0896 62.87 -0.2587 -0.0019 0.2567 1108.8070 0.120330 -395.969262 -395.961759 -395.960815 -396.002219 26.239 -1420.743754 -1429.366356 -1437.663907 -1320.428911 21961 gdb_21962 c1ncn(n1)CCO 6.96073 1.103590 1.019420 2.3734 62.32 -0.2621 0.0060 0.2681 1108.5653 0.121178 -395.994886 -395.987453 -395.986509 -396.027607 25.880 -1436.823045 -1445.489572 -1453.787123 -1336.360109 21962 gdb_21963 c1nncn1CCO 6.94065 1.077040 1.005470 5.6990 61.73 -0.2499 0.0162 0.2661 1121.1384 0.120315 -395.982031 -395.974421 -395.973477 -396.015070 26.304 -1428.756417 -1437.311875 -1445.609426 -1328.493029 21963 gdb_21964 c1nnnn1CCO 7.06996 1.099950 1.024560 4.7431 58.66 -0.2843 -0.0179 0.2663 1090.2128 0.108308 -412.010280 -412.002881 -412.001937 -412.043188 25.293 -1297.878747 -1305.677429 -1313.381985 -1203.910529 21964 gdb_21965 c1cnn(n1)CCO 6.79005 1.134950 1.053630 1.5093 63.11 -0.2598 -0.0026 0.2572 1090.5874 0.120736 -395.976080 -395.968518 -395.967574 -396.009281 26.013 -1425.022111 -1433.607689 -1441.905240 -1324.860379 21965 gdb_21966 c1nnn(n1)CCO 7.18900 1.129970 1.047200 3.1025 59.05 -0.2879 -0.0254 0.2625 1073.6832 0.108617 -412.015332 -412.007890 -412.006946 -412.048397 25.081 -1301.048923 -1308.820622 -1316.525177 -1207.179224 21966 gdb_21967 C(CO)n1nnnn1 7.31646 1.126200 1.055450 4.6819 55.29 -0.3004 -0.0473 0.2531 1054.2623 0.095755 -428.036303 -428.028908 -428.027963 -428.069497 24.476 -1165.604243 -1172.516254 -1179.627186 -1078.192866 21967 gdb_21968 c1cc([nH]c1)N(=O)=O 5.33300 1.716290 1.298420 4.5438 63.79 -0.2488 -0.0775 0.1713 848.3468 0.085713 -414.619764 -414.613625 -414.612680 -414.650298 22.756 -1214.044172 -1220.857038 -1227.374974 -1132.317400 21968 gdb_21969 c1cc(oc1)N(=O)=O 5.44078 1.743530 1.320400 4.8973 59.02 -0.2676 -0.0884 0.1793 826.7670 0.072826 -434.476794 -434.470778 -434.469834 -434.507435 21.629 -1136.600149 -1142.601645 -1148.527213 -1061.678085 21969 gdb_21970 c1c(ocn1)N(=O)=O 5.62540 1.739500 1.328650 2.8899 53.78 -0.2935 -0.1027 0.1908 805.5885 0.061363 -450.531303 -450.525428 -450.524484 -450.561932 20.427 -1022.200866 -1027.401660 -1032.734232 -953.648645 21970 gdb_21971 c1coc(n1)N(=O)=O 5.58266 1.794770 1.358140 4.8413 54.13 -0.2890 -0.1037 0.1853 796.3061 0.061029 -450.526336 -450.520429 -450.519485 -450.557134 20.567 -1019.084029 -1024.264743 -1029.597314 -950.637857 21971 gdb_21972 c1c[nH]cc1N(=O)=O 5.36001 1.656750 1.265570 6.3043 60.80 -0.2448 -0.0631 0.1817 863.5924 0.085739 -414.617625 -414.611411 -414.610467 -414.648341 22.942 -1212.701931 -1219.467733 -1225.986296 -1131.089365 21972 gdb_21973 c1c(nc[nH]1)N(=O)=O 5.50632 1.709120 1.304280 7.2320 56.54 -0.2664 -0.0704 0.1961 830.6711 0.074130 -430.671616 -430.665586 -430.664642 -430.702320 21.646 -1097.977598 -1103.969681 -1109.895249 -1022.734876 21973 gdb_21974 c1cocc1N(=O)=O 5.45754 1.653590 1.269070 3.8849 55.97 -0.2652 -0.0820 0.1832 847.0352 0.072927 -434.478256 -434.472220 -434.471276 -434.508961 21.706 -1137.517567 -1143.506513 -1149.432081 -1062.635663 21974 gdb_21975 c1c(nco1)N(=O)=O 5.60519 1.705130 1.307410 4.5429 51.86 -0.2904 -0.0896 0.2008 814.6101 0.061327 -450.533527 -450.527647 -450.526703 -450.564233 20.514 -1023.596446 -1028.794103 -1034.126674 -955.092543 21975 gdb_21976 c1cnoc1N(=O)=O 5.60737 1.732090 1.323320 3.8306 53.55 -0.3081 -0.1126 0.1955 809.6986 0.060579 -450.492756 -450.486813 -450.485869 -450.523509 20.768 -998.012276 -1003.170400 -1008.502972 -929.537867 21976 gdb_21977 c1c(onn1)N(=O)=O 5.76481 1.720040 1.324770 1.7786 49.65 -0.3229 -0.1303 0.1926 792.7160 0.047835 -466.527948 -466.521971 -466.521026 -466.558835 20.424 -871.491402 -875.739010 -880.477958 -809.478452 21977 gdb_21978 c1c(cn[nH]1)N(=O)=O 5.51228 1.656070 1.273480 4.5677 56.21 -0.2858 -0.0781 0.2078 842.8877 0.074365 -430.654601 -430.648580 -430.647636 -430.685269 21.531 -1087.300532 -1093.298263 -1099.223831 -1012.035220 21978 gdb_21979 c1c(con1)N(=O)=O 5.53110 1.650800 1.271350 1.4566 52.18 -0.3077 -0.0983 0.2095 830.5350 0.060817 -450.497687 -450.491756 -450.490812 -450.528391 20.741 -1001.106523 -1006.272177 -1011.604749 -932.601366 21979 gdb_21980 c1c(nno1)N(=O)=O 5.55328 1.707520 1.305960 3.0014 49.41 -0.3176 -0.1063 0.2113 801.4110 0.047686 -466.533735 -466.527697 -466.526753 -466.564531 20.718 -875.122796 -879.332127 -884.071702 -813.052744 21980 gdb_21981 c1nc(on1)N(=O)=O 5.76455 1.780250 1.360190 2.5940 48.57 -0.3245 -0.1276 0.1969 780.0555 0.048818 -466.545965 -466.540112 -466.539168 -466.577027 19.710 -882.797231 -887.122651 -891.862226 -820.894096 21981 gdb_21982 c1c[nH]nc1N(=O)=O 5.49819 1.711230 1.305050 6.2750 56.08 -0.2825 -0.0766 0.2059 830.7642 0.074109 -430.652100 -430.646060 -430.645116 -430.682885 21.646 -1085.731132 -1091.716940 -1097.642508 -1010.539239 21982 gdb_21983 c1[nH]nc(n1)N(=O)=O 5.64560 1.763320 1.343650 6.6421 51.63 -0.2917 -0.0860 0.2057 799.3183 0.062384 -446.705594 -446.699678 -446.698733 -446.736660 20.440 -970.694927 -975.869366 -981.201310 -902.056738 21983 gdb_21984 c1c(n[nH]n1)N(=O)=O 5.66261 1.710650 1.313770 3.9060 51.90 -0.3011 -0.0935 0.2076 810.3158 0.062545 -446.688362 -446.682482 -446.681538 -446.719094 20.400 -959.881692 -965.078722 -970.411293 -891.033915 21984 gdb_21985 c1conc1N(=O)=O 5.57739 1.702640 1.304430 4.6226 51.71 -0.3041 -0.1019 0.2023 817.5126 0.060603 -450.493176 -450.487223 -450.486279 -450.524101 20.802 -998.275830 -1003.427679 -1008.760251 -929.909352 21985 gdb_21986 c1nc(no1)N(=O)=O 5.73016 1.752140 1.341840 4.1545 47.46 -0.3151 -0.1119 0.2032 786.8821 0.048901 -466.548854 -466.543002 -466.542058 -466.580205 19.672 -884.610105 -888.936152 -893.675727 -822.888320 21986 gdb_21987 c1c(non1)N(=O)=O 5.65943 1.701110 1.307960 2.0828 48.13 -0.3254 -0.1226 0.2028 800.8618 0.048319 -466.511716 -466.505862 -466.504918 -466.542569 19.982 -861.305676 -865.630468 -870.370043 -799.271391 21987 gdb_21988 c1(nnon1)N(=O)=O 5.74297 1.754060 1.343670 1.2847 44.83 -0.3360 -0.1356 0.2004 772.3848 0.035547 -482.546002 -482.540123 -482.539178 -482.577188 19.569 -734.216278 -737.636202 -741.782154 -678.768328 21988 gdb_21989 Cc1cc(=NO)cc[nH]1 3.73954 1.110330 0.860730 4.2947 85.73 -0.1676 0.0039 0.1716 1303.6830 0.136762 -418.010155 -418.001557 -418.000613 -418.043077 32.592 -1691.160600 -1700.874440 -1710.357356 -1575.319301 21989 gdb_21990 Cc1cc(=NO)cco1 3.88987 1.109570 0.867960 1.6399 81.14 -0.1930 -0.0150 0.1779 1279.5471 0.124331 -437.879025 -437.870831 -437.869887 -437.911675 30.924 -1621.146284 -1630.225084 -1639.115004 -1511.871866 21990 gdb_21991 c1c[nH]c(cc1=NO)N 3.81880 1.116810 0.865900 4.3549 82.17 -0.1658 0.0036 0.1694 1265.5883 0.126258 -434.058691 -434.050463 -434.049519 -434.091064 32.015 -1573.013206 -1582.070043 -1590.959963 -1463.204778 21991 gdb_21992 c1coc(cc1=NO)N 3.99070 1.118310 0.874290 2.8223 77.67 -0.1814 -0.0097 0.1717 1239.6784 0.113473 -453.929909 -453.921875 -453.920931 -453.962234 30.854 -1504.472280 -1512.762302 -1521.059226 -1401.371297 21992 gdb_21993 c1c[nH]c(cc1=NO)O 3.86722 1.117240 0.866810 3.4489 76.50 -0.1682 0.0009 0.1691 1239.6811 0.113433 -453.939232 -453.931061 -453.930117 -453.971641 31.284 -1510.322547 -1518.526599 -1526.823523 -1407.274274 21993 gdb_21994 c1coc(cc1=NO)O 4.02583 1.119510 0.875930 2.7894 72.57 -0.1907 -0.0179 0.1728 1215.1239 0.100941 -473.807948 -473.800129 -473.799185 -473.840159 29.664 -1440.211594 -1447.747977 -1455.451905 -1343.776638 21994 gdb_21995 Cn1ccc(=NO)cc1 4.86656 1.009530 0.841040 4.2675 87.27 -0.1677 0.0000 0.1677 1331.2951 0.137074 -417.997627 -417.989148 -417.988204 -418.030839 31.591 -1683.299168 -1693.087680 -1702.570596 -1567.639846 21995 gdb_21996 Cc1c[nH]ccc1=NO 2.46483 1.562250 0.961810 3.8013 84.01 -0.1691 0.0045 0.1736 1178.3214 0.137165 -418.008742 -418.000303 -417.999359 -418.041371 32.380 -1690.273930 -1700.087543 -1709.570459 -1574.248771 21996 gdb_21997 Cc1coccc1=NO 2.49707 1.557410 0.964840 0.8485 78.84 -0.1957 -0.0157 0.1800 1159.0191 0.124715 -437.875456 -437.867363 -437.866419 -437.907930 30.750 -1618.906704 -1628.048883 -1636.938803 -1509.521845 21997 gdb_21998 c1c[nH]cc(c1=NO)N 2.56678 1.561370 0.971830 3.5764 81.95 -0.1593 0.0086 0.1680 1144.0353 0.126292 -434.058244 -434.049969 -434.049025 -434.090544 32.321 -1572.732709 -1581.760054 -1590.649974 -1462.878474 21998 gdb_21999 c1cocc(c1=NO)N 2.59891 1.558400 0.975210 1.2408 76.71 -0.1850 -0.0144 0.1706 1124.5873 0.113897 -453.923983 -453.916088 -453.915143 -453.956084 30.648 -1500.753662 -1509.130907 -1517.427204 -1397.512116 21999 gdb_22000 c1c[nH]cc(c1=NO)O 2.54692 1.566550 0.969950 4.8745 77.57 -0.1648 0.0059 0.1707 1130.0992 0.113475 -453.926963 -453.918790 -453.917846 -453.959330 31.337 -1502.623639 -1510.826436 -1519.123360 -1399.549010 22000 gdb_22001 c1cccc(=NO)cc1 3.51089 1.236810 0.914610 1.2370 90.77 -0.1925 -0.0664 0.1261 1212.7176 0.126654 -400.735151 -400.727601 -400.726657 -400.767432 29.239 -1667.539907 -1677.023450 -1685.913370 -1558.289962 22001 gdb_22002 c1ccncc(=NO)c1 3.40454 1.315700 0.979800 1.3607 85.72 -0.2097 -0.0670 0.1427 1143.9978 0.114047 -416.777187 -416.769705 -416.768761 -416.809292 28.620 -1545.313704 -1553.950737 -1562.247661 -1442.330692 22002 gdb_22003 c1cncncc1=NO 3.51586 1.337880 1.022730 1.7906 79.42 -0.2276 -0.0756 0.1520 1093.8596 0.102068 -432.826591 -432.819215 -432.818271 -432.858531 27.774 -1427.710987 -1435.525356 -1443.229284 -1331.001810 22003 gdb_22004 c1cncc(=NO)cn1 3.37978 1.362070 1.025900 1.3820 80.60 -0.2282 -0.0710 0.1572 1094.0686 0.101970 -432.821519 -432.814147 -432.813203 -432.853568 27.706 -1424.528261 -1432.345141 -1440.049069 -1327.887483 22004 gdb_22005 CC(=NO)c1ccc[nH]1 4.25887 1.028820 0.832960 2.0585 84.45 -0.1910 -0.0136 0.1775 1328.1189 0.136272 -418.010397 -418.001645 -418.000701 -418.044422 32.376 -1691.312458 -1700.929660 -1710.412576 -1576.163301 22005 gdb_22006 CC(=NO)c1cnc[nH]1 4.34510 1.027290 0.835200 3.7004 79.00 -0.2072 -0.0243 0.1829 1303.7628 0.124968 -434.068077 -434.059539 -434.058595 -434.102079 30.953 -1578.903005 -1587.765315 -1596.655235 -1470.116790 22006 gdb_22007 CC(=N[O-])C1=[NH+]C=CN1 4.02577 1.113470 0.877030 7.7136 83.68 -0.1598 -0.0201 0.1397 1254.8826 0.124267 -434.043940 -434.035455 -434.034511 -434.077241 31.195 -1563.756821 -1572.652388 -1581.542308 -1454.530721 22007 gdb_22008 CC(=NO)c1cc[nH]c1 4.22093 1.011690 0.820250 2.6965 81.74 -0.1990 0.0011 0.2001 1342.0723 0.136226 -418.010735 -418.001889 -418.000944 -418.045450 32.484 -1691.524556 -1701.082773 -1710.565061 -1576.808380 22008 gdb_22009 CC(=N[O-])C1=CNC=[NH+]1 4.15021 1.063620 0.851170 11.4072 87.58 -0.1339 -0.0313 0.1026 1281.8745 0.123921 -434.011591 -434.003165 -434.002220 -434.044705 31.354 -1543.457532 -1552.390123 -1561.279415 -1434.114089 22009 gdb_22010 CC(=NO)c1ccn[nH]1 4.36501 1.028710 0.836860 2.2835 78.56 -0.2206 -0.0314 0.1891 1302.0894 0.125136 -434.051636 -434.043141 -434.042196 -434.085502 30.841 -1568.586130 -1577.475422 -1586.364715 -1459.714573 22010 gdb_22011 Cc1cc(=NO)cn[nH]1 3.83158 1.126340 0.875210 3.3021 82.53 -0.1825 -0.0253 0.1572 1271.0923 0.124956 -434.037582 -434.029130 -434.028186 -434.070550 31.488 -1559.767118 -1568.683394 -1577.573314 -1450.332059 22011 gdb_22012 Cc1cc(=NO)cno1 3.92988 1.125940 0.879970 1.9033 78.53 -0.2113 -0.0495 0.1618 1250.8962 0.111612 -453.886281 -453.878103 -453.877159 -453.919059 30.337 -1477.095318 -1485.294978 -1493.591902 -1374.278595 22012 gdb_22013 Cc1c[nH]ncc1=NO 2.44265 1.603670 0.973840 2.7537 80.78 -0.1835 -0.0247 0.1589 1150.6729 0.125318 -434.036527 -434.028246 -434.027302 -434.069167 31.245 -1559.105096 -1568.128676 -1577.018596 -1449.464214 22013 gdb_22014 Cc1concc1=NO 2.44902 1.596170 0.972110 2.2074 76.08 -0.2137 -0.0503 0.1635 1137.2906 0.112023 -453.882602 -453.874550 -453.873605 -453.915166 30.104 -1474.786712 -1483.065438 -1491.361735 -1371.835703 22014 gdb_22015 Cc1c(=NO)cc[nH]n1 2.54371 1.578880 0.980030 2.4054 80.55 -0.1842 -0.0155 0.1686 1144.4410 0.125153 -434.040915 -434.032651 -434.031707 -434.073524 31.356 -1561.858606 -1570.892853 -1579.782773 -1452.198271 22015 gdb_22016 Cc1c(=NO)cn[nH]n1 2.52679 1.617080 0.992020 0.4922 77.17 -0.2004 -0.0367 0.1638 1117.6293 0.113160 -450.070358 -450.062165 -450.061220 -450.103120 30.370 -1431.730182 -1439.919802 -1448.216098 -1328.543230 22016 gdb_22017 Cc1c(=NO)ccon1 2.56252 1.568450 0.978790 1.7889 75.86 -0.2152 -0.0414 0.1739 1130.1561 0.111915 -453.887952 -453.879923 -453.878979 -453.920479 30.177 -1478.143885 -1486.437044 -1494.733968 -1375.169658 22017 gdb_22018 Cc1c(=NO)cnon1 2.51296 1.607980 0.986500 3.7255 72.78 -0.2387 -0.0689 0.1698 1108.4319 0.099309 -469.898480 -469.890507 -469.889563 -469.931063 29.560 -1336.146129 -1343.585248 -1351.289176 -1239.584416 22018 gdb_22019 Cn1ccc(=NO)cn1 4.83425 1.044930 0.864210 3.0788 84.19 -0.1814 -0.0276 0.1539 1287.2782 0.124944 -434.026804 -434.018397 -434.017453 -434.060182 30.713 -1553.003826 -1561.948340 -1570.838260 -1443.826045 22019 gdb_22020 Cn1ncc(=NO)cn1 5.05148 1.058320 0.880130 1.0444 81.07 -0.1974 -0.0394 0.1581 1252.7799 0.112886 -450.058739 -450.050457 -450.049513 -450.092107 29.760 -1424.439155 -1432.572927 -1440.869851 -1321.632473 22020 gdb_22021 c1c(=NO)cn[nH]c1N 3.90647 1.134960 0.880970 3.8736 78.91 -0.1782 -0.0241 0.1540 1232.5299 0.114236 -450.086116 -450.077935 -450.076990 -450.118574 31.183 -1441.618469 -1449.815619 -1458.111915 -1338.240754 22021 gdb_22022 c1c(=NO)cnoc1N 4.02335 1.136890 0.887050 2.7022 75.20 -0.1954 -0.0444 0.1510 1210.4766 0.100661 -469.938455 -469.930406 -469.929461 -469.970915 30.394 -1361.230801 -1368.622229 -1376.325530 -1264.591905 22022 gdb_22023 c1c(c(=NO)cn[nH]1)N 2.55320 1.601150 0.984900 3.3343 79.18 -0.1706 -0.0168 0.1538 1115.1923 0.114613 -450.086680 -450.078628 -450.077684 -450.118874 31.125 -1441.972384 -1450.250483 -1458.547407 -1338.429006 22023 gdb_22024 c1c(=NO)c(con1)N 2.55273 1.597140 0.983360 3.2102 74.54 -0.1978 -0.0462 0.1516 1101.6889 0.101240 -469.930835 -469.922984 -469.922040 -469.962997 30.002 -1356.449182 -1363.964858 -1371.668786 -1259.623289 22024 gdb_22025 c1c[nH]nc(c1=NO)N 2.67092 1.573860 0.990970 1.7136 78.01 -0.1745 -0.0072 0.1673 1109.8660 0.114653 -450.099015 -450.090987 -450.090043 -450.131159 31.187 -1449.712707 -1458.005866 -1466.302790 -1346.137954 22025 gdb_22026 c1c(=NO)c(n[nH]n1)N 2.65999 1.611100 1.003900 1.7492 75.02 -0.1874 -0.0303 0.1570 1082.0180 0.102764 -466.128985 -466.121065 -466.120120 -466.161150 30.168 -1319.914981 -1327.386730 -1335.090031 -1222.730779 22026 gdb_22027 c1conc(c1=NO)N 2.68948 1.564910 0.989950 1.9741 72.92 -0.2075 -0.0345 0.1730 1095.5587 0.101391 -469.944952 -469.937141 -469.936197 -469.977052 29.986 -1365.307727 -1372.848502 -1380.552430 -1268.442928 22027 gdb_22028 c1c(=NO)c(non1)N 2.63583 1.605290 0.998330 4.4006 70.32 -0.2249 -0.0651 0.1598 1073.0305 0.088797 -485.955012 -485.947265 -485.946321 -485.987145 29.338 -1223.016296 -1229.708052 -1236.818984 -1132.549579 22028 gdb_22029 c1cnnccc1=NO 3.70281 1.257300 0.962940 2.8600 80.97 -0.2286 -0.0977 0.1309 1134.9177 0.101461 -432.784441 -432.777040 -432.776096 -432.816461 27.971 -1401.261482 -1409.060164 -1416.764092 -1304.602506 22029 gdb_22030 c1c(=NO)cn[nH]c1O 3.92570 1.134940 0.881600 3.1281 74.36 -0.1871 -0.0321 0.1550 1209.2507 0.101303 -469.960044 -469.951994 -469.951050 -469.992445 30.285 -1374.778093 -1382.168894 -1389.872822 -1278.102174 22030 gdb_22031 c1c(c(=NO)cn[nH]1)O 2.52566 1.607730 0.982390 3.9765 74.68 -0.1784 -0.0212 0.1571 1101.9125 0.101801 -469.954863 -469.946937 -469.945993 -469.987113 30.088 -1371.526969 -1378.995581 -1386.699509 -1274.756296 22031 gdb_22032 c1c[nH]c(cc1=NO)F 3.85123 1.097980 0.854390 3.4871 72.66 -0.1785 -0.0084 0.1701 1221.2040 0.100919 -477.959348 -477.951490 -477.950546 -477.991673 29.654 -1426.385688 -1433.897598 -1441.601526 -1330.057409 22032 gdb_22033 c1coc(cc1=NO)F 3.99526 1.102170 0.863860 1.2662 68.10 -0.2039 -0.0267 0.1772 1196.0810 0.088912 -497.827754 -497.820448 -497.819504 -497.859654 27.662 -1356.080207 -1363.049949 -1370.160881 -1266.222801 22033 gdb_22034 c1c[nH]cc(c1=NO)F 2.49994 1.562240 0.961430 4.5644 73.57 -0.1765 -0.0037 0.1728 1114.3912 0.101350 -477.952456 -477.944717 -477.943772 -477.984588 29.462 -1422.060896 -1429.647480 -1437.350780 -1325.611507 22034 gdb_22035 c1cocc(c1=NO)F 2.53784 1.557140 0.965030 1.8850 68.73 -0.2044 -0.0275 0.1769 1094.8847 0.089022 -497.816951 -497.809641 -497.808697 -497.848832 27.680 -1349.301227 -1356.268460 -1363.379392 -1259.431898 22035 gdb_22036 c1c(=NO)cn[nH]c1F 3.93629 1.115390 0.869120 1.5935 69.44 -0.1943 -0.0386 0.1557 1188.8522 0.089171 -493.984916 -493.977273 -493.976329 -494.017154 28.492 -1293.825667 -1300.583311 -1307.694243 -1203.820168 22036 gdb_22037 c1c[nH]nc(c1=NO)F 3.13668 1.498400 1.014010 3.5992 70.70 -0.1900 -0.0309 0.1592 1056.0852 0.089356 -493.983211 -493.975644 -493.974699 -494.015480 28.367 -1292.755764 -1299.561099 -1306.671403 -1202.769718 22037 gdb_22038 CC(=NO)CC(C)(C)C 2.79330 0.930800 0.849190 0.5406 88.74 -0.2380 0.0127 0.2507 1518.5343 0.213419 -405.527293 -405.515875 -405.514931 -405.563753 42.520 -2163.245661 -2177.410422 -2191.044310 -2003.134230 22038 gdb_22039 CC(=NO)CC(C)(C)O 2.94895 0.937400 0.861400 1.5409 81.96 -0.2358 0.0176 0.2533 1464.2833 0.189392 -441.459105 -441.447654 -441.446710 -441.496246 41.612 -1984.123845 -1996.490165 -2008.938061 -1837.554685 22039 gdb_22040 CC(C)(C)C(=NO)C#C 1.90799 1.553340 1.059670 0.4932 85.78 -0.2373 -0.0309 0.2063 1224.4887 0.166665 -403.078304 -403.067807 -403.066863 -403.112862 39.811 -1882.186263 -1893.374748 -1904.636652 -1747.623233 22040 gdb_22041 CC(C)(C(=NO)C#C)O 1.96265 1.577320 1.069740 1.6707 79.34 -0.2371 -0.0333 0.2038 1179.3566 0.142254 -439.002212 -438.991662 -438.990718 -439.037149 38.966 -1698.104615 -1707.482109 -1717.558021 -1576.894349 22041 gdb_22042 CC(C)(C)C(=NO)CO 1.96154 1.354460 0.982480 2.0825 80.66 -0.2492 0.0049 0.2541 1317.1134 0.190439 -441.444392 -441.433398 -441.432454 -441.479706 41.132 -1974.891305 -1987.544396 -1999.992292 -1827.175686 22042 gdb_22043 CCC(=NO)C(C)(C)C 1.77919 1.467710 1.045150 0.3613 87.83 -0.2402 0.0119 0.2522 1326.5023 0.214226 -405.518469 -405.507274 -405.506330 -405.553816 42.450 -2157.708522 -2172.013217 -2185.647105 -1996.898673 22043 gdb_22044 CCC(=NO)C(C)(C)O 2.12423 1.263000 0.994950 1.3393 81.31 -0.2444 0.0106 0.2550 1327.9723 0.189992 -441.453544 -441.442344 -441.441400 -441.489232 41.602 -1980.634267 -1993.158092 -2005.605988 -1833.153337 22044 gdb_22045 CC(=NO)C(C)(C)C#C 2.34264 1.165030 1.041960 0.4200 84.40 -0.2457 0.0078 0.2535 1285.5132 0.166104 -403.083125 -403.072241 -403.071297 -403.118633 40.199 -1885.211484 -1896.157123 -1907.419027 -1751.244587 22045 gdb_22046 CC(=NO)C(C)(C)C#N 2.36729 1.170280 1.044950 3.6714 79.06 -0.2618 -0.0099 0.2519 1259.4761 0.155908 -419.191391 -419.180877 -419.179933 -419.226660 38.071 -1804.545202 -1814.833839 -1825.502747 -1676.805704 22046 gdb_22047 CC(=NO)C(C)(C)C=O 2.44371 1.145390 1.006250 2.0965 79.36 -0.2447 -0.0359 0.2087 1287.0638 0.166121 -440.263564 -440.252688 -440.251743 -440.299749 38.953 -1861.762727 -1872.712759 -1883.974036 -1727.964631 22047 gdb_22048 CC(=NO)C(C)(C)CO 2.66295 0.995740 0.925140 0.9196 81.46 -0.2410 0.0119 0.2529 1398.0046 0.190325 -441.447755 -441.436541 -441.435597 -441.483691 41.350 -1977.001617 -1989.516657 -2001.964553 -1829.676309 22048 gdb_22049 CC(=NO)C(C)(O)CO 2.73365 1.020100 0.950710 2.6905 74.66 -0.2490 -0.0029 0.2460 1339.5458 0.167066 -477.384238 -477.373462 -477.372518 -477.420012 39.489 -1800.810895 -1811.823051 -1823.084955 -1666.498869 22049 gdb_22050 CCC(C)(C)C(=NO)C 2.60420 0.990780 0.923950 0.5863 88.69 -0.2388 0.0193 0.2581 1457.0861 0.213584 -405.523577 -405.512034 -405.511090 -405.559957 42.733 -2160.913838 -2175.000160 -2188.634048 -2000.752206 22050 gdb_22051 CCC(C)(O)C(C)=NO 2.69420 1.005250 0.942710 1.7427 81.87 -0.2492 0.0058 0.2549 1404.2337 0.189869 -441.458084 -441.446757 -441.445813 -441.494425 41.455 -1983.483158 -1995.927289 -2008.375185 -1836.411991 22051 gdb_22052 CC(=NO)C(C)(C)OC 2.71063 1.052350 0.953830 1.1363 82.11 -0.2419 0.0139 0.2558 1376.2938 0.189148 -441.442088 -441.430580 -441.429636 -441.479013 41.369 -1973.445524 -1985.776076 -1998.223972 -1826.740822 22052 gdb_22053 CC(=NO)C#CC(=O)C 4.41058 0.631210 0.555970 3.2861 87.38 -0.2513 -0.0748 0.1766 1903.8433 0.119895 -437.839278 -437.828785 -437.827840 -437.876946 35.057 -1596.204683 -1603.840840 -1612.730133 -1490.079106 22053 gdb_22054 CC(=N[O-])C#CC(N)=[NH2+] 4.31113 0.652960 0.570350 8.6127 108.26 -0.1749 -0.0654 0.1095 1853.0281 0.121478 -433.987326 -433.977043 -433.976098 -434.023371 36.027 -1528.231026 -1535.998332 -1544.887625 -1420.726812 22054 gdb_22055 CC(=NO)C#CC(=O)N 4.67219 0.628340 0.555750 3.5669 82.24 -0.2471 -0.0594 0.1877 1868.7284 0.109389 -453.909527 -453.899007 -453.898063 -453.947353 34.923 -1491.682392 -1498.412426 -1506.709350 -1392.033335 22055 gdb_22056 CC(=N)OCC(C)=NO 4.15044 0.704770 0.662660 1.6385 78.22 -0.2476 0.0063 0.2539 1725.5015 0.155908 -456.318047 -456.307292 -456.306347 -456.355816 36.891 -1747.347129 -1757.483909 -1768.152190 -1620.920380 22056 gdb_22057 CC(=NO)CCC(=O)C 4.12573 0.621950 0.615390 2.5814 80.24 -0.2376 -0.0124 0.2252 1873.2052 0.166321 -440.276039 -440.264921 -440.263977 -440.314193 38.166 -1869.590902 -1880.389077 -1891.650981 -1737.028371 22057 gdb_22058 CC(=NO)CCC(=O)N 4.28855 0.633710 0.612340 3.3065 76.68 -0.2377 0.0146 0.2522 1820.7043 0.156301 -456.347165 -456.336171 -456.335227 -456.385138 37.757 -1765.618936 -1775.605741 -1786.274650 -1639.320199 22058 gdb_22059 CC(=NO)CNC(=O)C 3.95060 0.743430 0.713510 3.0254 77.38 -0.2431 0.0046 0.2477 1630.2493 0.156238 -456.345540 -456.334617 -456.333673 -456.383980 37.315 -1764.599234 -1774.630593 -1785.299501 -1638.593544 22059 gdb_22060 CC(=NO)CNC(=O)N 3.92448 0.767710 0.732560 3.2312 73.29 -0.2427 0.0081 0.2509 1560.4805 0.146242 -472.407195 -472.396892 -472.395948 -472.443381 36.694 -1654.684130 -1664.215364 -1674.291276 -1533.641409 22060 gdb_22061 CC(=NO)COC(=O)C 2.92072 0.959530 0.847310 1.6344 71.63 -0.2477 0.0110 0.2588 1429.2089 0.143507 -476.220576 -476.209974 -476.209030 -476.257948 35.975 -1698.454137 -1707.798374 -1717.874286 -1578.515832 22061 gdb_22062 CC(=NO)COC(=O)N 4.13696 0.780720 0.745910 2.1482 69.50 -0.2493 0.0030 0.2522 1520.6220 0.133698 -492.287276 -492.277136 -492.276192 -492.323459 35.471 -1591.704816 -1600.449782 -1609.932698 -1477.397777 22062 gdb_22063 CC(C)C#CC(=NO)C 3.95000 0.625040 0.554010 0.8762 93.56 -0.2238 -0.0214 0.2024 2019.8781 0.167165 -403.096577 -403.085392 -403.084448 -403.135011 38.934 -1893.652735 -1904.409494 -1915.671398 -1761.521929 22063 gdb_22064 CC(O)C#CC(C)=NO 3.96792 0.611280 0.563170 1.1314 86.05 -0.2339 -0.0331 0.2007 1964.3395 0.143619 -439.018460 -439.007546 -439.006602 -439.056488 37.669 -1708.300381 -1717.449462 -1727.525374 -1589.029746 22064 gdb_22065 CC(C)CCC(=NO)C 3.68270 0.611790 0.593360 0.6944 90.23 -0.2373 0.0185 0.2558 2009.6472 0.213957 -405.528023 -405.516359 -405.515415 -405.566170 41.630 -2163.703743 -2177.714136 -2191.348024 -2004.650919 22065 gdb_22066 CC(C)OCC(=NO)C 3.83653 0.660240 0.647410 1.0888 83.97 -0.2439 0.0116 0.2555 1851.7741 0.189792 -441.447974 -441.436507 -441.435562 -441.486232 40.156 -1977.139042 -1989.495322 -2001.942590 -1831.270810 22066 gdb_22067 CC(O)CCC(C)=NO 3.91115 0.612130 0.594080 1.6747 83.10 -0.2365 0.0185 0.2550 1948.3323 0.190352 -441.455057 -441.443683 -441.442738 -441.492654 40.476 -1981.583688 -1993.998326 -2006.445595 -1835.300673 22067 gdb_22068 CC1(C)CC(=NO)C1O 2.55798 1.176920 1.001160 1.3670 79.48 -0.2454 0.0005 0.2459 1279.0999 0.167782 -440.237072 -440.226968 -440.226023 -440.271647 37.697 -1845.138759 -1856.573228 -1867.834504 -1710.330373 22068 gdb_22069 CC1(O)CC(=NO)C1O 2.62057 1.178090 1.002520 2.5909 72.16 -0.2487 -0.0032 0.2455 1232.3706 0.143961 -476.164098 -476.154217 -476.153273 -476.198462 36.641 -1663.013684 -1672.810355 -1682.886267 -1541.187832 22069 gdb_22070 CC1C(CC1(C)C)=NO 2.47884 1.153790 0.972770 0.9728 86.57 -0.2383 0.0129 0.2512 1343.4025 0.191094 -404.311936 -404.301591 -404.300647 -404.346831 39.008 -2028.449825 -2041.510798 -2053.958694 -1880.727304 22070 gdb_22071 CC1C(CC1(C)O)=NO 2.54162 1.156780 0.975350 1.6329 79.38 -0.2402 0.0110 0.2512 1295.0422 0.167435 -440.240031 -440.229957 -440.229013 -440.274583 37.885 -1846.995558 -1858.448852 -1869.710756 -1712.172739 22071 gdb_22072 CC1(C)CC(O)C1=NO 2.26961 1.349640 1.070500 1.1280 78.64 -0.2484 -0.0029 0.2454 1225.4614 0.167985 -440.236257 -440.226237 -440.225293 -440.270726 37.559 -1844.627339 -1856.114519 -1867.376423 -1709.752437 22072 gdb_22073 CC1(O)CC(O)C1=NO 2.30754 1.361200 1.066180 1.9301 71.73 -0.2479 -0.0121 0.2358 1183.8373 0.144308 -476.162019 -476.152266 -476.151322 -476.196294 36.386 -1661.709093 -1671.586085 -1681.661997 -1539.827392 22073 gdb_22074 CC1CC(C)(C)C1=NO 2.10259 1.367370 1.054130 0.6490 85.99 -0.2403 0.0096 0.2499 1282.8441 0.191317 -404.312414 -404.301971 -404.301027 -404.347719 38.970 -2028.749775 -2041.749251 -2054.197147 -1881.284532 22074 gdb_22075 CC1CC(C)(O)C1=NO 2.08289 1.436130 1.072030 0.8643 79.01 -0.2478 -0.0006 0.2472 1224.1538 0.167806 -440.238754 -440.228603 -440.227659 -440.273774 37.697 -1846.194229 -1857.599205 -1868.861109 -1711.665084 22075 gdb_22076 CC1NC(C)(C)C1=NO 2.12382 1.385070 1.065250 1.1041 82.83 -0.2271 0.0062 0.2333 1256.5939 0.179872 -420.355344 -420.345047 -420.344103 -420.390090 38.404 -1907.084565 -1919.286477 -1931.141377 -1765.645919 22076 gdb_22077 CC1OC(C)(C)C1=NO 2.13166 1.410220 1.081570 0.9885 79.13 -0.2437 0.0015 0.2452 1228.6208 0.167035 -440.240524 -440.230258 -440.229313 -440.275329 37.641 -1847.304920 -1858.637732 -1869.899009 -1712.640861 22077 gdb_22078 CC(=NO)C1CC1(C)C 2.94823 0.979410 0.926310 0.6037 87.04 -0.2276 0.0119 0.2395 1417.1035 0.190934 -404.312092 -404.301379 -404.300435 -404.348000 39.460 -2028.547717 -2041.377766 -2053.825662 -1881.460862 22078 gdb_22079 CC(=NO)C1CC1(C)O 2.99447 0.981460 0.929500 1.0469 79.50 -0.2305 0.0098 0.2403 1364.5035 0.167065 -440.236884 -440.226383 -440.225439 -440.272765 38.412 -1845.020787 -1856.206135 -1867.468039 -1711.031928 22079 gdb_22080 CC(=NO)C1NC1(C)C 3.13151 0.930330 0.870990 1.3437 84.40 -0.2276 0.0097 0.2372 1449.2109 0.179752 -420.354736 -420.344332 -420.343388 -420.389887 38.618 -1906.703039 -1918.837808 -1930.692708 -1765.518534 22080 gdb_22081 CC(=NO)C1OC1(C)C 3.24970 0.931640 0.870490 1.4576 80.50 -0.2379 -0.0008 0.2371 1430.5492 0.166854 -440.239211 -440.228837 -440.227893 -440.274416 37.986 -1846.481001 -1857.746042 -1869.007946 -1712.067945 22081 gdb_22082 CC1(CC(=NO)C=C1)C 3.74414 0.969180 0.927390 1.3423 87.72 -0.2183 -0.0258 0.1925 1359.8664 0.169721 -403.135131 -403.125806 -403.124862 -403.170473 35.565 -1917.845717 -1929.769643 -1941.031547 -1783.774654 22082 gdb_22083 CC1(O)CC(C=C1)=NO 3.86740 0.977110 0.930450 2.0487 80.42 -0.2246 -0.0314 0.1932 1308.0855 0.145964 -439.061295 -439.052236 -439.051292 -439.095131 34.506 -1735.179729 -1745.492840 -1755.568752 -1613.278576 22083 gdb_22084 CC1(CC(=NO)CO1)C 3.62370 1.013400 0.971320 0.9692 78.63 -0.2455 0.0051 0.2506 1309.3084 0.168823 -440.261999 -440.252573 -440.251629 -440.295873 35.854 -1860.780676 -1872.640596 -1883.902500 -1725.532406 22084 gdb_22085 CC1(CCC(=NO)C1)C 3.44261 0.991830 0.943260 0.9186 85.46 -0.2368 0.0145 0.2513 1367.2800 0.193190 -404.338791 -404.329248 -404.328304 -404.372622 37.176 -2045.301580 -2058.865814 -2071.313710 -1896.911389 22085 gdb_22086 CC1(O)CCC(C1)=NO 3.52392 0.990990 0.940990 1.1093 78.15 -0.2394 0.0108 0.2502 1319.5406 0.169454 -440.266455 -440.257130 -440.256186 -440.300159 36.089 -1863.576856 -1875.500154 -1886.762058 -1728.221909 22086 gdb_22087 CC(=O)CC(=NO)C#C 2.52723 1.062040 0.901890 2.5749 76.37 -0.2407 -0.0482 0.1925 1316.9572 0.119609 -437.828414 -437.818378 -437.817434 -437.864502 35.172 -1589.387426 -1597.310354 -1606.200274 -1482.270384 22087 gdb_22088 CC(=NO)CC(=O)C#C 4.25393 0.782030 0.735080 2.6034 76.63 -0.2461 -0.0624 0.1837 1522.0991 0.119500 -437.825269 -437.815098 -437.814154 -437.861894 35.184 -1587.413910 -1595.252125 -1604.142045 -1480.633841 22088 gdb_22089 CC(=NO)CC(=O)C#N 4.25909 0.777500 0.732390 3.2992 71.12 -0.2626 -0.0914 0.1712 1498.9778 0.108848 -453.924711 -453.914842 -453.913898 -453.961131 33.372 -1501.210488 -1508.349031 -1516.645955 -1400.679154 22089 gdb_22090 NC(=[NH2+])CC(=N[O-])C#N 2.84528 1.046200 0.769200 9.3769 74.20 -0.2271 -0.0536 0.1735 1378.6905 0.111963 -450.091038 -450.081780 -450.080835 -450.126409 32.418 -1444.707068 -1452.228391 -1460.524687 -1343.157287 22090 gdb_22091 C#CC(=NO)CC(=O)N 2.85881 1.023170 0.765950 3.6485 73.91 -0.2424 -0.0500 0.1924 1389.6414 0.109794 -453.900016 -453.890371 -453.889426 -453.936250 34.336 -1485.714154 -1492.993258 -1501.289555 -1385.066103 22091 gdb_22092 CC(=NO)CC(=O)C=O 2.56205 1.034830 0.813870 0.9069 70.60 -0.2437 -0.1014 0.1423 1378.0313 0.119854 -474.999547 -474.989494 -474.988549 -475.037279 34.007 -1560.099071 -1568.010704 -1576.899997 -1453.757630 22092 gdb_22093 NC(=[NH2+])CC(C=O)=N[O-] 3.19355 0.977200 0.765180 9.2674 73.97 -0.2217 -0.0644 0.1572 1407.8923 0.122547 -471.160350 -471.150911 -471.149967 -471.195679 33.199 -1500.129290 -1508.425587 -1517.315507 -1391.919756 22093 gdb_22094 CC(C)CC(=NO)C#C 2.48791 0.993300 0.795720 0.2802 86.67 -0.2379 -0.0345 0.2034 1502.9934 0.166970 -403.082992 -403.072262 -403.071318 -403.119477 38.862 -1885.128025 -1896.170301 -1907.432205 -1751.774205 22094 gdb_22095 CC(O)CC(=NO)C#C 2.79763 0.972300 0.753600 1.8094 80.16 -0.2497 -0.0433 0.2064 1490.5843 0.143944 -439.012896 -439.002729 -439.001785 -439.048268 37.110 -1704.808921 -1714.426752 -1724.502664 -1583.871622 22095 gdb_22096 CN(C)CC(=NO)C#C 2.56970 1.013500 0.848820 0.4087 84.05 -0.2142 -0.0340 0.1801 1434.6614 0.155530 -419.112204 -419.101690 -419.100746 -419.148322 37.598 -1754.854646 -1765.143284 -1775.812192 -1627.647904 22096 gdb_22097 C[NH+](C)CC(C=O)=N[O-] 3.00022 0.914540 0.816890 6.4774 80.22 -0.2346 -0.0770 0.1576 1469.2284 0.156814 -456.275403 -456.265410 -456.264466 -456.310828 35.044 -1720.587635 -1731.202577 -1741.871485 -1592.690006 22097 gdb_22098 CC(CC(O)C#C)=NO 3.61139 0.795480 0.709060 1.5081 78.68 -0.2401 0.0081 0.2482 1575.8640 0.143258 -439.006825 -438.996165 -438.995221 -439.043535 37.813 -1700.999314 -1710.307782 -1720.383694 -1580.901621 22098 gdb_22099 CC(CC(O)C#N)=NO 3.60689 0.796910 0.709930 3.1304 73.35 -0.2553 -0.0088 0.2465 1544.8975 0.132948 -455.112387 -455.102116 -455.101172 -455.148932 35.709 -1618.636248 -1627.299637 -1636.782553 -1504.812390 22099 gdb_22100 CC(CC(C)=NO)C#C 3.71734 0.763930 0.725280 0.6458 85.28 -0.2433 0.0083 0.2516 1613.0073 0.166767 -403.084691 -403.073786 -403.072842 -403.121371 39.066 -1886.194163 -1897.126624 -1908.388528 -1752.962707 22100 gdb_22101 CC(CC(C)=NO)C#N 3.71316 0.767440 0.723990 4.0000 79.86 -0.2575 -0.0054 0.2521 1581.5009 0.156586 -419.193148 -419.182617 -419.181673 -419.229634 36.935 -1805.647735 -1815.925705 -1826.594613 -1678.671916 22101 gdb_22102 CC(CC(O)C=O)=NO 4.07691 0.753590 0.683140 1.5373 73.67 -0.2434 -0.0440 0.1995 1603.3700 0.143551 -476.191932 -476.181565 -476.180621 -476.228908 36.068 -1680.479770 -1689.971471 -1700.047383 -1560.292971 22102 gdb_22103 CC(CC(C)=NO)C=O 3.54717 0.754620 0.700580 2.2931 80.09 -0.2458 -0.0244 0.2214 1632.0071 0.166441 -440.262886 -440.251822 -440.250878 -440.300879 37.996 -1861.337276 -1872.169336 -1883.431240 -1728.673716 22103 gdb_22104 CC(=NO)CN(C)C=O 2.94231 0.874650 0.770110 3.6853 77.12 -0.2434 -0.0027 0.2406 1510.8034 0.156442 -456.326838 -456.316176 -456.315232 -456.364630 36.538 -1752.863560 -1763.058699 -1773.727607 -1626.451245 22104 gdb_22105 CC(=NO)CC(=O)CO 2.89745 0.869060 0.768440 2.5027 72.88 -0.2494 -0.0386 0.2108 1504.1595 0.143811 -476.199027 -476.188664 -476.187720 -476.235921 36.126 -1684.931946 -1694.426157 -1704.502069 -1564.693692 22105 gdb_22106 CCC(=O)CC(=NO)C 2.72547 0.887360 0.779060 1.9093 79.67 -0.2347 -0.0243 0.2104 1551.4387 0.166950 -440.276202 -440.265295 -440.264351 -440.313695 37.942 -1869.693186 -1880.623765 -1891.885669 -1736.715871 22106 gdb_22107 CCC(=NO)CC(=O)C 2.36122 1.058530 0.821350 2.0529 79.39 -0.2359 -0.0261 0.2097 1454.4218 0.167374 -440.273819 -440.263058 -440.262114 -440.310786 37.773 -1868.197832 -1879.220028 -1890.481932 -1734.890448 22107 gdb_22108 CCC(=NO)CC(=O)N 2.47865 1.030280 0.818840 3.1560 75.29 -0.2376 -0.0050 0.2326 1429.1042 0.157097 -456.346674 -456.336014 -456.335070 -456.384257 37.398 -1765.310829 -1775.507223 -1786.176131 -1638.767364 22108 gdb_22109 CC(=NO)CC(=O)NC 2.68904 0.942120 0.811130 3.0418 76.60 -0.2367 -0.0027 0.2340 1473.3906 0.156472 -456.343924 -456.332928 -456.331984 -456.382541 37.152 -1763.585179 -1773.570730 -1784.239638 -1637.690558 22109 gdb_22110 CC(=NO)CC(=O)OC 4.34285 0.745050 0.709600 1.7044 72.93 -0.2439 0.0089 0.2528 1620.7691 0.143914 -476.219219 -476.208606 -476.207662 -476.256700 35.961 -1697.602608 -1706.939942 -1717.015854 -1577.732701 22110 gdb_22111 NC(=[NH2+])CC(CO)=N[O-] 3.08264 1.150540 1.025270 2.6051 72.63 -0.2175 -0.0093 0.2083 1217.1253 0.146745 -472.331082 -472.321373 -472.320429 -472.366012 35.155 -1606.922537 -1616.826512 -1626.902424 -1485.091665 22111 gdb_22112 CC(C)CC(=NO)CO 2.67047 0.921110 0.846070 1.1330 81.64 -0.2545 -0.0018 0.2526 1507.2885 0.191822 -441.448933 -441.438178 -441.437234 -441.484837 39.597 -1977.740823 -1990.543889 -2002.991785 -1830.395435 22112 gdb_22113 CC(O)CC(CO)=NO 2.90056 0.869340 0.780100 1.9159 74.77 -0.2554 -0.0024 0.2530 1538.4221 0.167794 -477.374273 -477.363502 -477.362558 -477.410807 38.666 -1794.557768 -1805.573061 -1816.834965 -1660.722649 22113 gdb_22114 CCC(=NO)CC(C)C 2.47996 0.868290 0.775940 0.4958 89.16 -0.2372 0.0120 0.2492 1654.6159 0.214653 -405.525454 -405.514075 -405.513131 -405.562366 41.448 -2162.091672 -2176.280906 -2189.914794 -2002.263875 22114 gdb_22115 CCC(CC(C)O)=NO 2.50982 0.870010 0.776210 1.4629 81.86 -0.2406 0.0094 0.2499 1594.6475 0.191053 -441.450399 -441.439234 -441.438289 -441.487323 40.266 -1978.660751 -1991.206539 -2003.653807 -1831.955422 22115 gdb_22116 C[NH+](C)CC(CO)=N[O-] 2.44661 1.157950 1.029010 8.8159 81.70 -0.1458 0.0109 0.1567 1287.1518 0.181263 -457.425547 -457.415340 -457.414396 -457.460442 37.375 -1814.461726 -1826.719487 -1838.574387 -1672.860555 22116 gdb_22117 CC(CC(O)CO)=NO 3.75336 0.716240 0.651820 2.6261 75.97 -0.2352 0.0204 0.2556 1718.7129 0.167560 -477.378229 -477.367246 -477.366302 -477.415549 38.789 -1797.040194 -1807.922455 -1819.184359 -1663.698296 22117 gdb_22118 CC(CO)CC(C)=NO 2.62425 0.819340 0.739700 0.7189 82.21 -0.2401 0.0143 0.2544 1640.8769 0.190581 -441.449742 -441.438315 -441.437371 -441.487307 40.411 -1978.248478 -1990.629858 -2003.077754 -1831.945382 22118 gdb_22119 CCC(C)CC(C)=NO 3.69388 0.693910 0.662140 0.6878 89.62 -0.2383 0.0167 0.2549 1826.7257 0.213845 -405.527743 -405.516027 -405.515083 -405.565663 41.729 -2163.528040 -2177.505803 -2191.139691 -2004.332772 22119 gdb_22120 CCC(O)CC(C)=NO 3.86527 0.709980 0.696750 1.1981 82.69 -0.2424 0.0139 0.2563 1740.1238 0.190314 -441.455738 -441.444228 -441.443284 -441.493466 40.573 -1982.011022 -1994.340319 -2006.788215 -1835.810210 22120 gdb_22121 COC(C)CC(C)=NO 2.66934 0.866990 0.762190 1.2716 82.93 -0.2342 0.0187 0.2529 1606.5308 0.190088 -441.444833 -441.433329 -441.432385 -441.483019 40.129 -1975.168036 -1987.501098 -1999.948994 -1829.254623 22121 gdb_22122 CC1(CC(C1)=NO)C#C 3.58293 0.927270 0.879500 0.5345 83.09 -0.2464 0.0023 0.2487 1370.3526 0.144268 -401.866087 -401.856609 -401.855665 -401.900530 35.709 -1749.360805 -1759.411617 -1769.487529 -1628.096573 22122 gdb_22123 CC1(CC(C1)=NO)C#N 3.57969 0.930990 0.882730 3.5563 77.57 -0.2599 -0.0130 0.2470 1342.0257 0.134153 -417.973758 -417.964665 -417.963721 -418.007981 33.511 -1668.321155 -1677.724378 -1687.207294 -1553.296246 22123 gdb_22124 ON=C1CC(O)(C1)C#C 3.18127 0.998300 0.907910 1.3982 75.50 -0.2466 -0.0009 0.2457 1300.7868 0.120470 -437.789883 -437.780650 -437.779706 -437.824197 34.531 -1565.208876 -1573.635695 -1582.525615 -1456.978634 22124 gdb_22125 ON=C1CC(O)(C1)C#N 3.28764 0.985160 0.906070 2.7330 70.35 -0.2611 -0.0178 0.2433 1280.6403 0.110163 -453.895121 -453.886261 -453.885317 -453.929381 32.410 -1482.642497 -1490.414196 -1498.711120 -1380.755743 22125 gdb_22126 CC1(CC(C1)=NO)C=O 4.11674 0.853990 0.839330 1.9055 77.58 -0.2533 -0.0285 0.2248 1405.2087 0.144412 -439.045335 -439.035915 -439.034971 -439.080288 34.382 -1725.164686 -1735.251265 -1745.327177 -1603.964460 22126 gdb_22127 ON=C1CC(O)(C1)C=O 3.78237 0.921450 0.875680 1.5464 70.56 -0.2541 -0.0436 0.2105 1321.0393 0.121171 -474.975499 -474.966677 -474.965733 -475.009355 32.717 -1545.008734 -1553.692831 -1562.582751 -1436.235069 22127 gdb_22128 CC1(CO)CC(C1)=NO 3.36573 0.891930 0.841520 1.9656 79.54 -0.2417 0.0074 0.2490 1440.5461 0.168186 -440.231325 -440.221387 -440.220443 -440.266758 36.927 -1841.532465 -1853.071100 -1864.333004 -1707.262481 22128 gdb_22129 CCC1(C)CC(C1)=NO 3.70560 0.843770 0.817470 1.0835 86.82 -0.2393 0.0096 0.2490 1527.2852 0.191625 -404.308705 -404.298533 -404.297589 -404.344189 38.209 -2026.422344 -2039.591875 -2052.039771 -1879.069425 22129 gdb_22130 CCC1(O)CC(C1)=NO 3.41731 0.894540 0.847820 1.7654 79.59 -0.2412 0.0079 0.2492 1447.8294 0.167853 -440.236984 -440.227072 -440.226128 -440.271905 37.161 -1845.083538 -1856.638489 -1867.900393 -1710.492270 22130 gdb_22131 COC1(C)CC(C1)=NO 3.94474 0.873360 0.850530 1.4238 80.16 -0.2415 0.0075 0.2489 1442.3992 0.167542 -440.226244 -440.216339 -440.215395 -440.261088 36.742 -1838.344091 -1849.903435 -1861.165339 -1703.704505 22131 gdb_22132 OCC1(O)CC(C1)=NO 3.61257 0.897120 0.856540 2.6119 72.55 -0.2413 0.0081 0.2494 1382.0611 0.144918 -476.161350 -476.151886 -476.150942 -476.195716 35.438 -1661.289289 -1671.347631 -1681.423543 -1539.464692 22132 gdb_22133 CC(=NO)CC1(CC1)C 3.28797 0.911010 0.841620 0.5742 85.85 -0.2397 0.0150 0.2546 1473.5062 0.191521 -404.307066 -404.296600 -404.295656 -404.342859 38.742 -2025.393857 -2038.378900 -2050.826796 -1878.234838 22133 gdb_22134 CC(CC1(C)CO1)=NO 3.36157 0.935640 0.856320 1.3906 78.80 -0.2411 0.0115 0.2526 1413.7186 0.167326 -440.234794 -440.224463 -440.223519 -440.270941 37.164 -1843.709293 -1855.001318 -1866.263222 -1709.887351 22134 gdb_22135 CC(=NO)CC1(CC1)O 3.03405 0.997360 0.875800 1.9997 78.38 -0.2393 0.0056 0.2449 1399.9170 0.168010 -440.236116 -440.226121 -440.225176 -440.271470 37.130 -1844.538860 -1856.041728 -1867.303004 -1710.219304 22135 gdb_22136 CC#CC#CC(=NO)C 7.59816 0.484440 0.458000 1.0151 106.72 -0.2198 -0.0466 0.1731 2322.4754 0.120573 -400.673965 -400.663355 -400.662410 -400.711975 35.534 -1629.145141 -1636.708507 -1645.597799 -1523.490196 22136 gdb_22137 CC#CCCC(=NO)C 5.77314 0.514190 0.491820 0.6356 89.19 -0.2374 0.0121 0.2495 2235.0649 0.166990 -403.095329 -403.083878 -403.082933 -403.134835 38.611 -1892.869603 -1903.459445 -1914.720722 -1761.411488 22137 gdb_22138 CC(=NO)C#CCC#C 5.24312 0.588940 0.532930 0.1964 87.35 -0.2305 -0.0270 0.2035 1966.0021 0.119945 -400.646097 -400.635665 -400.634720 -400.684049 35.768 -1611.657720 -1619.332783 -1628.222075 -1505.966379 22138 gdb_22139 CC(=NO)C#CCC#N 5.33440 0.586200 0.531610 3.3478 82.26 -0.2441 -0.0400 0.2041 1934.3643 0.109669 -416.752516 -416.742456 -416.741512 -416.790322 33.658 -1529.832429 -1536.851745 -1545.148669 -1430.426846 22139 gdb_22140 CC(=NO)C#CCC=O 4.90935 0.538460 0.512310 2.2249 83.88 -0.2341 -0.0410 0.1931 2068.2348 0.119761 -437.827991 -437.817541 -437.816597 -437.867374 34.667 -1589.121989 -1596.785129 -1605.675049 -1484.072590 22140 gdb_22141 CC(=NO)CC#CC#C 4.50856 0.602490 0.589400 0.7620 90.90 -0.2458 -0.0195 0.2263 1858.6098 0.120261 -400.658762 -400.648591 -400.647647 -400.695217 35.716 -1619.605122 -1627.443964 -1636.333884 -1512.974400 22141 gdb_22142 CC(=NO)CC#CC#N 4.45484 0.600700 0.589910 4.8617 83.54 -0.2669 -0.0457 0.2211 1824.1982 0.110114 -416.758927 -416.749159 -416.748214 -416.795277 33.384 -1533.855389 -1541.057938 -1549.354234 -1433.536153 22142 gdb_22143 CC(=NO)CC#CC=O 4.87518 0.560940 0.549500 3.5858 80.79 -0.2607 -0.0624 0.1982 1949.4315 0.120080 -437.824643 -437.814222 -437.813278 -437.862670 34.495 -1587.021089 -1594.702427 -1603.592347 -1481.120788 22143 gdb_22144 CC(=NO)CCCC#C 4.65753 0.553440 0.541910 0.6207 85.84 -0.2417 0.0111 0.2528 2041.9251 0.167069 -403.084465 -403.073547 -403.072603 -403.121790 38.483 -1886.052346 -1896.976650 -1908.238554 -1753.225633 22144 gdb_22145 CC(=NO)CCCC#N 4.71492 0.551270 0.539160 3.8331 80.69 -0.2518 0.0001 0.2519 2009.3588 0.156962 -419.192910 -419.182406 -419.181461 -419.229948 36.302 -1805.498388 -1815.793300 -1826.461581 -1678.868954 22145 gdb_22146 CC(=NO)CNCC#N 3.22375 0.727120 0.703620 3.0087 76.30 -0.2458 0.0047 0.2505 1652.8577 0.145595 -435.228101 -435.217771 -435.216827 -435.264920 35.653 -1678.976886 -1688.491805 -1698.567717 -1558.587401 22146 gdb_22147 CC(=NO)COCC#C 2.15209 1.218030 0.976170 0.6466 75.88 -0.2450 0.0030 0.2480 1278.3520 0.143362 -438.994417 -438.983958 -438.983014 -439.031110 36.597 -1693.213182 -1702.647780 -1712.723692 -1573.104822 22147 gdb_22148 CC(=NO)COCC#N 2.15921 1.252580 1.004910 2.9458 71.39 -0.2566 -0.0132 0.2434 1234.4578 0.133162 -455.101019 -455.090980 -455.090036 -455.137230 34.497 -1611.502725 -1620.311697 -1629.794613 -1497.469280 22148 gdb_22149 CC(=NO)CCCC=O 4.96359 0.522730 0.505220 2.2496 81.04 -0.2452 -0.0239 0.2214 2126.4277 0.166962 -440.261956 -440.251011 -440.250067 -440.300125 37.248 -1860.753693 -1871.660427 -1882.922331 -1728.200574 22149 gdb_22150 CC(=NO)CCNC=O 4.32848 0.669140 0.607700 3.0180 77.13 -0.2412 0.0083 0.2495 1778.0923 0.157075 -456.334792 -456.324193 -456.323249 -456.372541 36.373 -1757.854767 -1768.089439 -1778.758347 -1631.415468 22150 gdb_22151 CC(CCOC=N)=NO 5.65316 0.543190 0.523040 3.2903 79.13 -0.2511 0.0027 0.2538 2060.5175 0.156185 -456.301628 -456.290808 -456.289864 -456.340356 36.291 -1737.044058 -1747.140051 -1757.808959 -1611.219091 22151 gdb_22152 CC(=NO)CCOC=O 4.93664 0.576000 0.537320 3.9912 74.05 -0.2557 -0.0038 0.2519 1960.5690 0.144248 -476.205393 -476.195010 -476.194066 -476.242719 35.162 -1688.926668 -1698.408329 -1708.484241 -1568.959498 22152 gdb_22153 CC(=NO)CNCC=O 3.24236 0.712120 0.618360 3.3040 76.00 -0.2359 -0.0203 0.2155 1773.1919 0.155568 -456.298552 -456.287777 -456.286833 -456.336299 36.658 -1735.113841 -1745.238071 -1755.906979 -1608.673287 22153 gdb_22154 CC(=NO)COCC=O 2.04152 1.172640 0.900810 2.0967 72.08 -0.2451 -0.0291 0.2160 1337.9740 0.143209 -476.173775 -476.163412 -476.162468 -476.210748 35.512 -1669.086089 -1678.580300 -1688.656212 -1548.897407 22154 gdb_22155 CC(=NO)COC=NC 2.90058 0.753760 0.689850 2.4797 79.89 -0.2498 -0.0055 0.2443 1708.6966 0.155559 -456.297919 -456.287164 -456.286220 -456.335445 36.729 -1734.716628 -1744.853408 -1755.522316 -1608.137395 22155 gdb_22156 CC(=NO)CC#CCO 4.37372 0.562360 0.544040 1.2608 81.18 -0.2482 0.0063 0.2545 2017.1036 0.144035 -439.011348 -439.000451 -438.999507 -439.049768 37.051 -1703.837537 -1712.997286 -1723.073198 -1584.812885 22156 gdb_22157 CCC#CCC(=NO)C 4.24490 0.572740 0.552670 0.8463 88.68 -0.2428 0.0121 0.2549 2071.6183 0.167404 -403.093916 -403.082727 -403.081782 -403.132819 38.430 -1891.982933 -1902.737182 -1913.998459 -1760.146430 22157 gdb_22158 CC(=NO)CN=COC 3.05487 0.792180 0.636450 2.4667 79.48 -0.2362 0.0120 0.2481 1737.2004 0.155255 -456.290387 -456.279333 -456.278389 -456.328242 37.133 -1729.990230 -1739.939385 -1750.608293 -1603.617447 22158 gdb_22159 CC(=NO)C#CCCO 5.19555 0.506270 0.465310 0.8446 85.90 -0.2260 -0.0227 0.2033 2266.3737 0.143994 -439.016340 -439.005338 -439.004394 -439.054891 37.089 -1706.970062 -1716.063923 -1726.139835 -1588.027614 22159 gdb_22160 CCCC#CC(=NO)C 5.05751 0.510120 0.468730 0.8714 93.83 -0.2233 -0.0202 0.2031 2350.5598 0.167480 -403.096092 -403.084905 -403.083961 -403.134638 38.351 -1893.348393 -1904.103897 -1915.365801 -1761.287869 22160 gdb_22161 CC(=NO)C#CCOC 5.39267 0.519350 0.477970 1.6754 87.39 -0.2276 -0.0248 0.2028 2256.5964 0.143432 -439.001744 -438.990785 -438.989841 -439.040272 36.559 -1697.810941 -1706.931784 -1717.007696 -1578.854060 22161 gdb_22162 CC(=NO)CCCCO 5.23290 0.482660 0.467880 1.5984 83.37 -0.2392 0.0165 0.2558 2326.4877 0.190842 -441.448186 -441.436629 -441.435685 -441.486797 39.810 -1977.272074 -1989.571878 -2002.019774 -1831.625352 22162 gdb_22163 CC(=NO)COCCO 2.43896 1.085170 0.796640 2.9286 75.71 -0.2412 0.0018 0.2430 1453.6995 0.167851 -477.367583 -477.357036 -477.356092 -477.403974 37.259 -1790.359733 -1801.515588 -1812.777492 -1656.434880 22163 gdb_22164 CCCCCC(=NO)C 5.09267 0.487120 0.471820 0.7326 90.81 -0.2376 0.0183 0.2559 2407.7477 0.214253 -405.528326 -405.516564 -405.515620 -405.567074 41.086 -2163.893878 -2177.842776 -2191.476664 -2005.218187 22164 gdb_22165 CCCOCC(=NO)C 2.18285 0.917200 0.768640 0.7204 82.18 -0.2459 0.0077 0.2536 1613.3851 0.190787 -441.442051 -441.430754 -441.429809 -441.480141 39.301 -1973.422306 -1985.885262 -1998.332531 -1827.448653 22165 gdb_22166 CCOCCC(=NO)C 5.38039 0.521400 0.503090 1.1652 84.26 -0.2419 0.0131 0.2550 2234.6160 0.190461 -441.445849 -441.434422 -441.433477 -441.484006 39.353 -1975.805585 -1988.186965 -2000.634234 -1829.873975 22166 gdb_22167 CC(=NO)CCCOC 5.30737 0.503600 0.487090 1.1170 84.18 -0.2402 0.0162 0.2564 2281.7722 0.190552 -441.440803 -441.429311 -441.428367 -441.479225 39.273 -1972.639175 -1984.979767 -1997.427663 -1826.873854 22167 gdb_22168 CC1(C=CCC1=NO)C 2.26552 1.485290 1.119280 0.4853 83.47 -0.2360 0.0125 0.2485 1176.5616 0.169354 -403.131114 -403.121784 -403.120839 -403.164787 35.740 -1915.325013 -1927.245801 -1938.507078 -1780.206637 22168 gdb_22169 CC1(O)C=CCC1=NO 2.31926 1.507750 1.123060 1.5719 76.82 -0.2468 0.0003 0.2471 1134.1519 0.145426 -439.053587 -439.044414 -439.043470 -439.087234 34.684 -1730.342890 -1740.584464 -1750.660376 -1608.323137 22169 gdb_22170 CC1(CC=CC1=NO)C 2.27623 1.480030 1.119110 1.0782 85.83 -0.2190 -0.0249 0.1940 1177.2489 0.169973 -403.135913 -403.126669 -403.125725 -403.169898 35.381 -1918.336429 -1930.311183 -1941.573087 -1783.413836 22170 gdb_22171 CC1(C(=NO)C=CN1)C 2.37535 1.482600 1.137870 2.2689 83.10 -0.1865 -0.0100 0.1765 1144.2194 0.158471 -419.188708 -419.179552 -419.178607 -419.221939 35.293 -1802.861595 -1814.002390 -1824.670670 -1673.843234 22171 gdb_22172 CC1(O)CC=CC1=NO 2.33172 1.501630 1.125730 1.0444 78.90 -0.2281 -0.0335 0.1947 1132.1103 0.146341 -439.063880 -439.054929 -439.053985 -439.097421 34.159 -1736.801840 -1747.182721 -1757.258633 -1614.715571 22172 gdb_22173 CC1(CCCC1=NO)C 2.15120 1.453780 1.086830 0.7070 84.89 -0.2374 0.0141 0.2516 1230.8427 0.193356 -404.338529 -404.328891 -404.327947 -404.372525 37.200 -2045.137172 -2058.641793 -2071.089689 -1896.850520 22173 gdb_22174 CC1(COCC1=NO)C 2.21265 1.473490 1.106970 1.0830 77.94 -0.2475 0.0047 0.2522 1180.4691 0.169447 -440.255188 -440.245761 -440.244817 -440.288954 35.563 -1856.506712 -1868.366004 -1879.627908 -1721.190671 22174 gdb_22175 CC1(C(=NO)CCO1)C 2.28381 1.443150 1.111510 0.9954 78.08 -0.2458 0.0057 0.2515 1181.1057 0.169102 -440.262162 -440.252687 -440.251743 -440.296126 35.798 -1860.882960 -1872.712132 -1883.974036 -1725.691166 22175 gdb_22176 CC1(O)CCCC1=NO 2.19815 1.472570 1.095790 1.3838 77.73 -0.2482 0.0025 0.2506 1183.9545 0.169719 -440.266840 -440.257451 -440.256507 -440.300729 36.000 -1863.818447 -1875.701585 -1886.963489 -1728.579590 22176 gdb_22177 CC1(O)COCC1=NO 2.25697 1.490000 1.114540 1.6338 70.88 -0.2572 -0.0068 0.2504 1135.3669 0.145616 -476.181369 -476.172115 -476.171171 -476.215221 34.459 -1673.851392 -1684.041511 -1694.117423 -1551.704255 22177 gdb_22178 CC1(C)C(O)CC1=NO 2.44939 1.222470 1.001320 1.4635 79.45 -0.2409 0.0092 0.2502 1265.9205 0.167565 -440.236196 -440.225990 -440.225046 -440.270883 37.933 -1844.589061 -1855.959524 -1867.221428 -1709.850956 22178 gdb_22179 CC1(O)C(O)CC1=NO 2.52985 1.224970 1.005870 1.2221 72.36 -0.2493 -0.0010 0.2483 1223.7967 0.143616 -476.162703 -476.152573 -476.151628 -476.197524 36.935 -1662.138309 -1671.778730 -1681.854014 -1540.599228 22179 gdb_22180 CC1CC(=NO)C1(C)C 2.37209 1.214950 0.991200 0.9025 86.47 -0.2388 0.0132 0.2521 1323.2804 0.191336 -404.311174 -404.300807 -404.299863 -404.346034 38.997 -2027.971664 -2041.018831 -2053.466727 -1880.227180 22180 gdb_22181 CC1CC(=NO)C1(C)O 2.45489 1.216960 0.994580 0.8486 79.44 -0.2470 0.0033 0.2504 1281.0028 0.167396 -440.238497 -440.228242 -440.227298 -440.273416 37.985 -1846.032959 -1857.372674 -1868.634578 -1711.440436 22181 gdb_22182 CC1(C(=NO)CN1C)C 2.47338 1.234400 1.017650 0.8938 83.68 -0.2128 0.0095 0.2223 1282.7216 0.179327 -420.344997 -420.334730 -420.333786 -420.379546 38.211 -1900.591729 -1912.812467 -1924.667367 -1759.029464 22182 gdb_22183 C#CCC(=NO)CC#C 1.68797 1.366490 0.864350 0.2283 79.37 -0.2563 -0.0044 0.2519 1338.7730 0.119897 -400.636367 -400.626407 -400.625463 -400.672515 35.805 -1605.552058 -1613.523304 -1622.413224 -1498.728690 22183 gdb_22184 C#CCC(=NO)CC=O 2.20507 1.189890 0.817140 2.6377 74.41 -0.2480 -0.0295 0.2185 1341.8977 0.119391 -437.815145 -437.805125 -437.804181 -437.851785 34.722 -1581.061009 -1588.993978 -1597.883898 -1474.290352 22184 gdb_22185 C(C=O)C(=NO)CC=O 2.23187 0.999410 0.752490 2.7654 70.18 -0.2530 -0.0476 0.2054 1452.6032 0.119929 -474.993440 -474.983566 -474.982621 -475.030459 33.291 -1556.266873 -1564.290831 -1573.180123 -1449.478019 22185 gdb_22186 CC#CC(=NO)C#CC 1.99097 0.893240 0.621380 1.2783 93.69 -0.2206 -0.0417 0.1789 1777.1474 0.119998 -400.661799 -400.650822 -400.649878 -400.702129 35.882 -1621.510866 -1628.843937 -1637.733857 -1517.311742 22186 gdb_22187 CC#CC(=NO)CC#C 1.85606 1.166380 0.722610 0.6435 85.53 -0.2295 -0.0277 0.2018 1516.9039 0.119622 -400.649036 -400.638528 -400.637584 -400.687157 35.945 -1613.501969 -1621.129341 -1630.019261 -1507.916677 22187 gdb_22188 CC#CC(=NO)CC#N 1.93153 1.160060 0.731290 2.9432 81.25 -0.2433 -0.0426 0.2007 1479.3689 0.109396 -416.757241 -416.747148 -416.746204 -416.794785 33.805 -1532.797409 -1539.796017 -1548.092941 -1433.227418 22188 gdb_22189 CC#CC(=NO)CC=O 1.98341 0.983870 0.690720 2.3332 82.27 -0.2361 -0.0429 0.1931 1598.5106 0.120057 -437.828935 -437.818585 -437.817640 -437.866722 34.583 -1589.714358 -1597.440249 -1606.329541 -1483.663454 22189 gdb_22190 CC#CC(=NO)CCO 2.00710 0.887470 0.642370 1.5261 84.40 -0.2275 -0.0245 0.2031 1730.7406 0.144130 -439.015193 -439.004194 -439.003250 -439.053851 37.091 -1706.250309 -1715.346052 -1725.421964 -1587.375004 22190 gdb_22191 CCCC(=NO)C#CC 2.42093 0.780350 0.598830 1.0885 91.25 -0.2271 -0.0193 0.2077 1896.0791 0.167297 -403.096304 -403.085038 -403.084094 -403.134618 38.469 -1893.481425 -1904.187356 -1915.449260 -1761.275318 22191 gdb_22192 CC#CC(=NO)COC 2.48951 0.815850 0.621660 2.0043 84.94 -0.2286 -0.0214 0.2073 1792.2536 0.143321 -439.002892 -438.991850 -438.990906 -439.041125 36.676 -1698.531321 -1707.600081 -1717.675993 -1579.389325 22192 gdb_22193 CCCC(=NO)CC#C 1.62472 1.166850 0.690520 0.0832 84.33 -0.2454 0.0135 0.2588 1627.0177 0.166916 -403.082657 -403.071891 -403.070947 -403.119484 38.526 -1884.917809 -1895.937495 -1907.199399 -1751.778597 22193 gdb_22194 CCCC(=NO)CC#N 1.64389 1.166170 0.693750 3.4519 79.48 -0.2637 -0.0042 0.2595 1596.0334 0.156683 -419.190551 -419.180180 -419.179236 -419.227085 36.406 -1804.018094 -1814.396465 -1825.065373 -1677.072396 22194 gdb_22195 C[NH2+]CC(CC#N)=N[O-] 1.98831 1.229920 0.847050 8.2679 83.81 -0.1509 0.0072 0.1581 1372.1477 0.145805 -435.173912 -435.163820 -435.162876 -435.209528 35.122 -1644.972800 -1654.637067 -1664.712979 -1523.828423 22195 gdb_22196 C#CCC(=NO)CCO 1.64110 1.171170 0.692080 1.3524 77.12 -0.2475 0.0100 0.2575 1561.0820 0.143498 -439.002793 -438.992240 -438.991295 -439.039403 37.270 -1698.469198 -1707.844810 -1717.920094 -1578.308754 22196 gdb_22197 C(CO)C(=NO)CC#N 1.66220 1.167610 0.694570 4.7616 72.26 -0.2651 -0.0078 0.2573 1531.6704 0.133195 -455.110105 -455.099908 -455.098964 -455.146688 35.169 -1617.204272 -1625.914097 -1635.397013 -1503.404260 22197 gdb_22198 CCCC(=NO)CC=O 2.09039 0.922260 0.690190 2.3520 79.81 -0.2432 -0.0302 0.2130 1665.4301 0.167378 -440.261745 -440.251079 -440.250135 -440.298937 37.140 -1860.621288 -1871.703097 -1882.965001 -1727.455093 22198 gdb_22199 C(CO)C(=NO)CC=O 2.14522 0.909230 0.685070 3.3687 72.49 -0.2450 -0.0315 0.2135 1605.4877 0.143926 -476.181713 -476.171260 -476.170316 -476.218679 35.903 -1674.067255 -1683.504991 -1693.580903 -1553.874181 22199 gdb_22200 CCCC(=NO)CCC 2.38023 0.776190 0.621360 0.4633 89.40 -0.2386 0.0198 0.2584 1917.6406 0.214840 -405.527188 -405.515744 -405.514800 -405.564563 40.944 -2163.179773 -2177.328218 -2190.962106 -2003.642512 22200 gdb_22201 CCCC(=NO)CCO 2.41716 0.770700 0.618620 1.1346 82.04 -0.2418 0.0129 0.2548 1854.1118 0.191591 -441.447955 -441.436801 -441.435856 -441.485078 39.610 -1977.127119 -1989.679809 -2002.127078 -1830.546664 22201 gdb_22202 CCCC(=NO)COC 1.80653 0.966150 0.641940 1.1135 83.19 -0.2394 0.0190 0.2584 1789.2580 0.190442 -441.438799 -441.427452 -441.426508 -441.476414 39.391 -1971.381647 -1983.813228 -1996.261124 -1825.109927 22202 gdb_22203 C[NH2+]CC(COC)=N[O-] 1.99711 1.181810 0.889400 9.2638 84.84 -0.1322 0.0199 0.1520 1407.1269 0.180071 -457.416845 -457.405957 -457.405013 -457.453272 38.012 -1809.001143 -1820.831570 -1832.686470 -1668.361316 22203 gdb_22204 COCC(=NO)CCO 1.69634 1.186940 0.833730 2.1520 74.79 -0.2508 -0.0039 0.2469 1453.1257 0.168253 -477.358663 -477.347827 -477.346883 -477.395717 37.630 -1784.762353 -1795.736858 -1806.998762 -1651.253538 22204 gdb_22205 C(CO)C(=NO)CCO 2.44659 0.769330 0.617540 2.2596 74.71 -0.2441 0.0095 0.2536 1782.0518 0.168185 -477.368263 -477.357314 -477.356370 -477.405211 38.365 -1790.786439 -1801.690036 -1812.951940 -1657.211108 22205 gdb_22206 CC#CC(=NO)C(C)C 2.03017 1.025060 0.803930 0.9344 90.94 -0.2250 -0.0192 0.2058 1543.9695 0.167118 -403.095682 -403.084381 -403.083437 -403.134309 39.068 -1893.091114 -1903.775082 -1915.036986 -1761.081418 22206 gdb_22207 CC#CC(=NO)C(C)O 2.29397 1.013070 0.775860 1.3319 84.08 -0.2310 -0.0291 0.2019 1513.2155 0.143366 -439.019743 -439.008709 -439.007765 -439.057298 37.962 -1709.105475 -1718.179255 -1728.255167 -1589.538028 22207 gdb_22208 CC#CC(C)C(C)=NO 2.61492 0.855030 0.724640 0.7388 87.67 -0.2401 0.0143 0.2544 1644.7726 0.166568 -403.094393 -403.082905 -403.081960 -403.133165 39.316 -1892.282255 -1902.848879 -1914.110155 -1760.363548 22208 gdb_22209 NC(=[NH2+])C(CC#C)=N[O-] 1.99242 1.467860 0.890200 6.2196 81.65 -0.1812 -0.0435 0.1378 1253.5430 0.122217 -433.992770 -433.983351 -433.982407 -434.026898 35.200 -1531.647185 -1539.956659 -1548.846579 -1422.940036 22209 gdb_22210 NC(=[NH2+])C(CC#N)=N[O-] 1.99886 1.496040 0.896800 5.6163 76.49 -0.1958 -0.0560 0.1398 1220.5867 0.111747 -450.101916 -450.092781 -450.091837 -450.136013 33.286 -1451.533111 -1459.131617 -1467.428541 -1349.183883 22210 gdb_22211 CC(=NO)C(=N)NC=O 3.64938 0.938640 0.750050 4.4572 73.48 -0.2574 -0.0519 0.2055 1429.3771 0.123192 -471.203838 -471.194441 -471.193497 -471.238663 33.083 -1527.418402 -1535.741054 -1544.630974 -1418.892603 22211 gdb_22212 CC(=NO)C(=N)OC=O 2.26847 1.295560 0.850610 2.7604 69.84 -0.2711 -0.0633 0.2079 1282.5439 0.109553 -491.066488 -491.057020 -491.056076 -491.101852 32.573 -1453.500979 -1460.890525 -1469.187449 -1352.050972 22212 gdb_22213 NC(=[NH2+])C(CC=O)=N[O-] 1.93244 1.564100 0.919350 5.0358 77.42 -0.1830 -0.0452 0.1378 1213.3465 0.122513 -471.177183 -471.167878 -471.166934 -471.211229 33.927 -1510.692149 -1519.072532 -1527.962452 -1401.677521 22213 gdb_22214 CC(C)C(=NO)CC#C 2.03198 1.235470 0.997500 0.4858 83.40 -0.2481 0.0056 0.2536 1307.5804 0.167337 -403.080472 -403.069933 -403.068988 -403.115752 38.904 -1883.546702 -1894.708832 -1905.970109 -1749.436734 22214 gdb_22215 CC(C)C(=NO)CC#N 2.03899 1.246530 1.002830 3.6026 78.42 -0.2639 -0.0124 0.2515 1278.6556 0.157106 -419.188432 -419.178265 -419.177321 -419.223635 36.742 -1802.688402 -1813.194786 -1823.863694 -1674.907490 22215 gdb_22216 CC(C)C(=NO)CC=O 2.03663 1.162810 0.881920 2.2716 79.31 -0.2444 -0.0326 0.2118 1383.5340 0.167071 -440.259315 -440.248610 -440.247666 -440.296180 37.788 -1859.096441 -1870.153778 -1881.415682 -1725.725051 22216 gdb_22217 CC(=NO)C(O)CC#C 3.45814 0.852100 0.723990 1.5327 77.80 -0.2527 -0.0011 0.2515 1536.4601 0.143106 -439.008658 -438.998000 -438.997056 -439.045098 37.887 -1702.149538 -1711.459261 -1721.535173 -1581.882418 22217 gdb_22218 CC(=NO)C(O)CC#N 3.45111 0.855630 0.726300 5.0012 72.82 -0.2679 -0.0156 0.2523 1502.3797 0.132947 -455.117337 -455.107090 -455.106146 -455.153591 35.688 -1621.742417 -1630.420867 -1639.903783 -1507.735955 22218 gdb_22219 CC(CC#C)C(C)=NO 3.32213 0.840890 0.725760 0.8545 84.68 -0.2452 0.0118 0.2570 1577.3303 0.166681 -403.085232 -403.074375 -403.073430 -403.121510 39.149 -1886.533645 -1897.496227 -1908.757504 -1753.049930 22219 gdb_22220 CC(CC#N)C(C)=NO 3.31123 0.846790 0.726840 4.0852 79.51 -0.2581 -0.0011 0.2569 1542.6281 0.156463 -419.194565 -419.184064 -419.183120 -419.230799 37.004 -1806.536915 -1816.833710 -1827.502618 -1679.402964 22220 gdb_22221 CC(=NO)C(O)CC=O 3.27502 0.825120 0.698890 3.0252 72.64 -0.2498 -0.0189 0.2309 1569.8164 0.143127 -476.187384 -476.176821 -476.175877 -476.224103 36.578 -1677.625859 -1686.994568 -1697.070480 -1557.277790 22221 gdb_22222 CC(CC=O)C(C)=NO 3.14867 0.809560 0.695510 2.9235 79.65 -0.2482 -0.0200 0.2282 1618.9743 0.166410 -440.261809 -440.250894 -440.249950 -440.298980 37.968 -1860.661449 -1871.587008 -1882.848912 -1727.482076 22222 gdb_22223 CC(NC=O)C(C)=NO 3.09926 0.912880 0.773980 3.6290 76.67 -0.2466 -0.0009 0.2457 1480.7127 0.156571 -456.338740 -456.328240 -456.327295 -456.374947 36.962 -1760.332172 -1770.628968 -1781.297248 -1632.925255 22223 gdb_22224 CC(OC=N)C(C)=NO 2.20724 1.041770 0.857450 2.9835 77.88 -0.2561 -0.0044 0.2517 1425.4291 0.155737 -456.307075 -456.296394 -456.295450 -456.343849 37.096 -1740.462100 -1750.645316 -1761.314224 -1613.410980 22224 gdb_22225 CC(OC=O)C(C)=NO 2.28739 0.994800 0.837340 3.7597 73.30 -0.2618 -0.0090 0.2528 1428.0138 0.143472 -476.210033 -476.199506 -476.198561 -476.246897 36.098 -1691.838310 -1701.229610 -1711.304894 -1571.581230 22225 gdb_22226 CCCC(=NO)C(=O)N 2.53214 0.991140 0.721720 3.2837 76.56 -0.2477 -0.0389 0.2088 1557.7766 0.156955 -456.343836 -456.333350 -456.332406 -456.380557 37.410 -1763.529958 -1773.835539 -1784.504447 -1636.445581 22226 gdb_22227 CCNC(=O)C(=NO)C 3.00059 0.887110 0.724190 3.2485 78.49 -0.2457 -0.0361 0.2096 1590.5677 0.156990 -456.348909 -456.338285 -456.337341 -456.386312 36.894 -1766.713311 -1776.932296 -1787.601204 -1640.056895 22227 gdb_22228 CCOC(=N)C(C)=NO 3.88598 0.825400 0.689510 1.3745 78.58 -0.2451 -0.0337 0.2114 1621.5520 0.156388 -456.319365 -456.308723 -456.307779 -456.356828 36.740 -1748.174186 -1758.381874 -1769.050782 -1621.555420 22228 gdb_22229 C[NH2+]CC(=O)C(C)=N[O-] 2.96839 0.931040 0.782100 5.8149 81.95 -0.1846 -0.0568 0.1278 1494.9515 0.156866 -456.290092 -456.279849 -456.278905 -456.326120 35.784 -1729.805115 -1740.263180 -1750.932088 -1602.285873 22229 gdb_22230 C[NH2+]CC(=N[O-])C(C)=O 2.70295 1.072730 0.796370 4.4983 80.26 -0.1852 -0.0640 0.1213 1438.7778 0.156642 -456.287463 -456.277515 -456.276571 -456.322498 35.321 -1728.155393 -1738.798574 -1749.467482 -1600.013036 22230 gdb_22231 C[NH2+]CC(=N[O-])C(N)=O 2.85012 1.085070 0.812520 4.8528 76.64 -0.1816 -0.0390 0.1427 1389.3562 0.146110 -472.366304 -472.357117 -472.356172 -472.400221 33.833 -1629.024659 -1639.256193 -1649.331478 -1506.558120 22231 gdb_22232 C[NH2+]CC(=NO)C([O-])=O 2.30809 1.157300 0.835320 14.5872 71.40 -0.1776 -0.0153 0.1622 1360.0395 0.134314 -492.198403 -492.188577 -492.187633 -492.234644 34.022 -1535.936209 -1544.878212 -1554.361128 -1421.665565 22232 gdb_22233 COCC(=N[O-])C(N)=[NH2+] 2.31333 1.291520 0.955630 5.7409 76.22 -0.1810 -0.0372 0.1439 1255.5843 0.145121 -472.355705 -472.346010 -472.345066 -472.390196 35.501 -1622.373691 -1632.286451 -1642.362363 -1500.267342 22233 gdb_22234 CC(C)C(=NO)CCO 2.37745 0.903340 0.797760 1.4572 81.60 -0.2434 0.0104 0.2538 1562.9417 0.191269 -441.443856 -441.432630 -441.431685 -441.480360 40.313 -1974.554960 -1987.062469 -1999.509738 -1827.586077 22234 gdb_22235 CC(O)C(CCO)=NO 2.11428 1.059850 0.834020 0.9433 74.30 -0.2495 -0.0045 0.2450 1441.8266 0.167983 -477.370106 -477.359363 -477.358419 -477.406397 38.673 -1791.942938 -1802.975802 -1814.237706 -1657.955334 22235 gdb_22236 CCCC(=NO)C(C)C 2.03289 0.981800 0.757790 0.4730 88.74 -0.2386 0.0205 0.2591 1656.6481 0.214490 -405.525466 -405.514037 -405.513093 -405.562302 41.581 -2162.099202 -2176.257060 -2189.890948 -2002.223714 22236 gdb_22237 CCCC(=NO)C(C)O 2.13514 0.991900 0.755570 1.4322 81.89 -0.2406 0.0173 0.2579 1605.7355 0.190611 -441.451323 -441.440079 -441.439135 -441.487868 40.546 -1979.240570 -1991.736784 -2004.184680 -1832.297415 22237 gdb_22238 C[NH2+]CC(=N[O-])C(C)O 1.98566 1.128830 0.854490 9.5747 86.52 -0.1261 0.0262 0.1523 1455.5417 0.179201 -457.431629 -457.420358 -457.419414 -457.468945 39.549 -1818.278236 -1829.868327 -1841.723227 -1678.196264 22238 gdb_22239 CC(C)C(=NO)COC 1.96804 1.246340 0.906170 0.8282 81.71 -0.2488 0.0026 0.2513 1400.3264 0.191011 -441.436297 -441.425128 -441.424183 -441.473379 39.663 -1969.811619 -1982.354897 -1994.802165 -1823.205437 22239 gdb_22240 CC(=NO)C(O)CCO 3.13844 0.714530 0.677970 0.8159 75.48 -0.2470 0.0078 0.2548 1717.4597 0.166946 -477.371590 -477.360301 -477.359357 -477.408907 39.333 -1792.874162 -1803.564405 -1814.826309 -1659.530382 22240 gdb_22241 CC(CCO)C(C)=NO 3.05690 0.744550 0.658320 1.4760 82.40 -0.2396 0.0187 0.2584 1747.4793 0.190656 -441.446218 -441.434783 -441.433839 -441.483587 40.433 -1976.037136 -1988.413496 -2000.861392 -1829.611049 22241 gdb_22242 CCCC(C)C(C)=NO 2.99103 0.745480 0.662250 0.6320 89.71 -0.2380 0.0199 0.2579 1815.7309 0.214147 -405.526430 -405.514806 -405.513862 -405.563867 41.688 -2162.704121 -2176.739615 -2190.373503 -2003.205766 22242 gdb_22243 CCCC(O)C(C)=NO 3.07090 0.718660 0.679350 1.6643 82.80 -0.2448 0.0099 0.2548 1785.9065 0.190383 -441.451698 -441.440203 -441.439259 -441.489146 40.601 -1979.475885 -1991.814595 -2004.262491 -1833.099371 22243 gdb_22244 CCOC(C)C(C)=NO 2.85042 0.794970 0.742980 0.9517 83.49 -0.2434 0.0135 0.2569 1675.0077 0.189802 -441.447643 -441.436088 -441.435144 -441.485668 40.302 -1976.931336 -1989.232395 -2001.680291 -1830.916895 22244 gdb_22245 COCC(C)C(C)=NO 2.88064 0.819080 0.688570 0.4373 82.84 -0.2409 0.0158 0.2567 1700.6149 0.190291 -441.441645 -441.430228 -441.429284 -441.478847 39.966 -1973.167538 -1985.555193 -1998.003089 -1826.636656 22245 gdb_22246 COCC(O)C(C)=NO 3.38088 0.754600 0.711160 2.3482 76.35 -0.2441 0.0066 0.2508 1663.7851 0.167246 -477.368150 -477.357189 -477.356245 -477.405015 38.297 -1790.715531 -1801.611597 -1812.873501 -1657.088117 22246 gdb_22247 CC(=O)C(=N[O-])C(N)=[NH2+] 2.21094 1.594350 0.931610 4.8695 75.01 -0.1969 -0.0515 0.1454 1191.6699 0.121493 -471.207413 -471.198145 -471.197201 -471.241499 33.890 -1529.661747 -1538.065347 -1546.955267 -1420.672218 22247 gdb_22248 NC(=[NH2+])C(=N[O-])C(N)=O 2.20216 1.646360 0.942740 4.7888 71.93 -0.1912 -0.0452 0.1459 1153.1079 0.111848 -487.278337 -487.269467 -487.268523 -487.311632 33.334 -1425.563024 -1433.327192 -1441.624116 -1322.454510 22248 gdb_22249 CC(=N[O-])C(O)C(N)=[NH2+] 2.57878 1.202300 0.856690 5.8588 75.13 -0.1991 -0.0094 0.1898 1318.7473 0.146019 -472.355464 -472.345455 -472.344511 -472.391152 36.119 -1622.222462 -1631.938183 -1642.014095 -1500.867241 22249 gdb_22250 CC(C(C)=O)C(C)=NO 2.81026 1.051400 0.877700 2.5111 78.84 -0.2383 -0.0163 0.2219 1389.8398 0.166235 -440.272807 -440.261721 -440.260777 -440.309866 38.751 -1867.562793 -1878.381048 -1889.642952 -1734.313139 22250 gdb_22251 CC(C(N)=O)C(C)=NO 2.82339 1.057500 0.903780 3.4947 75.22 -0.2391 0.0138 0.2529 1340.2256 0.156104 -456.344801 -456.333944 -456.333000 -456.381457 38.353 -1764.135504 -1774.208279 -1784.877187 -1637.010339 22251 gdb_22252 CC(C)C(=NO)C(=O)N 1.71560 1.592870 1.008560 3.2577 76.34 -0.2484 -0.0378 0.2106 1251.2244 0.157028 -456.347492 -456.336926 -456.335982 -456.383697 38.015 -1765.824131 -1776.079511 -1786.748419 -1638.415959 22252 gdb_22253 CC(O)C(=N[O-])C(N)=[NH2+] 2.23907 1.373370 1.012300 6.0790 76.25 -0.1776 -0.0336 0.1440 1212.9017 0.144719 -472.367608 -472.357982 -472.357038 -472.401533 36.527 -1629.842931 -1639.798989 -1649.874901 -1507.381412 22253 gdb_22254 CC(=NO)C(=O)N(C)C 2.67009 1.146080 0.868380 3.1733 78.49 -0.2378 -0.0263 0.2115 1363.0391 0.156176 -456.330756 -456.319924 -456.318980 -456.367317 37.254 -1755.322141 -1765.410603 -1776.079511 -1628.137361 22254 gdb_22255 CC(C)C(=NO)C(C)C 2.06848 1.177270 0.978930 0.4357 88.19 -0.2409 0.0161 0.2570 1413.1686 0.214318 -405.523969 -405.512574 -405.511630 -405.559846 42.231 -2161.159821 -2175.339015 -2188.972903 -2000.682552 22255 gdb_22256 CC(C)C(=NO)C(C)O 1.80902 1.374400 1.041350 1.4152 81.68 -0.2407 0.0104 0.2511 1309.3079 0.190915 -441.447311 -441.436213 -441.435269 -441.482921 40.973 -1976.723003 -1989.310834 -2001.758730 -1829.193128 22256 gdb_22257 CC(C)C(C)C(C)=NO 2.33618 1.037300 0.867780 0.4709 88.55 -0.2390 0.0167 0.2556 1498.0304 0.213751 -405.525246 -405.513634 -405.512690 -405.562417 42.288 -2161.961150 -2176.004174 -2189.638062 -2002.295878 22257 gdb_22258 CC(C)C(O)C(C)=NO 2.53564 1.001090 0.865090 1.7213 81.81 -0.2453 0.0090 0.2543 1459.6339 0.189849 -441.452281 -441.440770 -441.439826 -441.489160 41.303 -1979.841723 -1992.170393 -2004.618289 -1833.108156 22258 gdb_22259 CC(O)C(C)C(C)=NO 2.44504 1.039160 0.870810 1.7541 81.88 -0.2344 0.0182 0.2526 1445.6073 0.190207 -441.451893 -441.440496 -441.439551 -441.488999 41.161 -1979.598250 -1991.998455 -2004.445724 -1833.007127 22259 gdb_22260 CC(O)C(O)C(C)=NO 2.29182 1.122760 0.982490 2.2170 74.06 -0.2471 0.0047 0.2518 1312.4448 0.167275 -477.380704 -477.369896 -477.368952 -477.416733 39.249 -1798.593279 -1809.585354 -1820.847258 -1664.441267 22260 gdb_22261 CC(=NO)C1(CCC1)C 2.73711 1.108250 0.997070 0.5647 85.35 -0.2367 0.0187 0.2554 1327.2353 0.192139 -404.308221 -404.298089 -404.297145 -404.343294 37.958 -2026.118629 -2039.313261 -2051.761157 -1878.507805 22261 gdb_22262 CC(=NO)C1(C)CCO1 2.62449 1.179080 1.080240 1.1381 78.20 -0.2433 0.0102 0.2536 1242.4275 0.168010 -440.235226 -440.225181 -440.224237 -440.270666 36.430 -1843.980377 -1855.451869 -1866.713773 -1709.714786 22262 gdb_22263 CC(=NO)C1(COC1)C 2.72631 1.118180 1.010510 1.9253 77.88 -0.2438 0.0079 0.2517 1278.2679 0.168307 -440.226297 -440.216303 -440.215359 -440.261639 36.131 -1838.377349 -1849.880844 -1861.142748 -1704.050263 22263 gdb_22264 CC(=NO)C1(CCC1)O 2.43906 1.276080 1.054330 1.5414 78.06 -0.2467 0.0092 0.2558 1231.9186 0.168192 -440.234834 -440.224855 -440.223911 -440.270056 36.937 -1843.734394 -1855.247301 -1866.509205 -1709.332006 22264 gdb_22265 CC(=N[O-])C1(O)C[NH2+]C1 2.36503 1.421450 1.035100 4.2104 76.49 -0.1985 -0.0113 0.1873 1188.7371 0.158219 -456.257602 -456.248203 -456.247259 -456.292488 34.473 -1709.417347 -1720.405030 -1731.073938 -1581.181490 22265 gdb_22266 CC(=NO)C1(C)CC1O 2.19010 1.355320 1.035220 2.0966 78.67 -0.2370 -0.0011 0.2359 1242.5163 0.167494 -440.234067 -440.223788 -440.222844 -440.269229 37.996 -1843.253094 -1854.577749 -1865.839653 -1708.813056 22266 gdb_22267 CC(=NO)C1(O)CC1O 2.21534 1.425350 1.017070 2.6514 72.38 -0.2290 -0.0064 0.2226 1195.9533 0.143827 -476.159105 -476.149318 -476.148374 -476.193813 36.642 -1659.880532 -1669.736188 -1679.812100 -1538.270543 22267 gdb_22268 CC1CC1(C)C(C)=NO 2.64770 1.073470 0.919490 0.4895 86.22 -0.2347 0.0161 0.2508 1400.3042 0.190918 -404.308093 -404.297297 -404.296353 -404.343959 39.622 -2026.038308 -2038.816274 -2051.264170 -1878.925098 22268 gdb_22269 CC1CC1(O)C(C)=NO 2.93630 1.037680 0.929740 0.7827 79.84 -0.2334 0.0080 0.2414 1357.4532 0.167369 -440.235828 -440.225404 -440.224460 -440.271322 38.311 -1844.358138 -1855.591804 -1866.853708 -1710.126432 22269 gdb_22270 CC1NC1(C)C(C)=NO 2.70299 1.078610 0.919740 1.0828 82.92 -0.2364 0.0045 0.2409 1378.6609 0.179527 -420.352534 -420.341842 -420.340898 -420.388324 38.847 -1905.321264 -1917.275311 -1929.130211 -1764.537738 22270 gdb_22271 CC1OC1(C)C(C)=NO 2.78037 1.053220 0.934970 1.3682 78.90 -0.2492 0.0060 0.2551 1364.0267 0.166298 -440.237414 -440.226619 -440.225675 -440.273775 38.332 -1845.353367 -1856.354227 -1867.616131 -1711.665712 22271 gdb_22272 CN1CC1(C)C(C)=NO 2.98061 1.011260 0.971980 1.2976 83.09 -0.2262 0.0146 0.2408 1360.3767 0.178738 -420.340336 -420.329514 -420.328569 -420.376919 38.837 -1897.666910 -1909.539380 -1921.393652 -1757.380998 22272 gdb_22273 CC(=NO)C1CC(=N)O1 3.62610 0.960770 0.852350 2.7561 74.14 -0.2605 -0.0084 0.2520 1357.7753 0.134146 -455.105472 -455.096274 -455.095330 -455.140846 32.861 -1614.297023 -1623.633729 -1633.116645 -1499.738352 22273 gdb_22274 CC(=O)C1CC(C1)=NO 4.64754 0.812370 0.747950 2.6679 77.60 -0.2438 -0.0189 0.2249 1512.1002 0.144716 -439.053970 -439.044412 -439.043468 -439.089600 34.119 -1730.583226 -1740.583209 -1750.659121 -1609.807824 22274 gdb_22275 CC(=NO)C1CC(=O)C1 3.84593 0.878280 0.778290 2.9458 76.39 -0.2398 -0.0178 0.2220 1448.1766 0.144415 -439.057500 -439.047931 -439.046987 -439.093246 34.290 -1732.798333 -1742.791413 -1752.867325 -1612.095721 22275 gdb_22276 CC(=NO)C1CC(=O)N1 3.72921 0.920260 0.818020 3.9374 72.91 -0.2478 -0.0035 0.2443 1387.5372 0.133929 -455.126411 -455.116975 -455.116031 -455.162001 33.490 -1627.436434 -1636.623793 -1646.106709 -1513.013305 22276 gdb_22277 CC(=NO)C1CC(=O)O1 3.63080 0.962090 0.854130 3.9644 68.94 -0.2666 -0.0135 0.2531 1332.0543 0.122181 -475.010427 -475.001451 -475.000506 -475.045315 31.832 -1566.926369 -1575.513829 -1584.403122 -1458.800293 22277 gdb_22278 CC(=O)N1CC(=NO)C1 4.71753 0.848490 0.732130 3.2350 75.38 -0.2434 -0.0133 0.2301 1485.1538 0.133652 -455.113518 -455.104028 -455.103084 -455.148854 33.086 -1619.345960 -1628.499434 -1637.982350 -1504.763444 22278 gdb_22279 NC(=O)C1CC(C1)=NO 4.86420 0.782890 0.774500 3.8223 74.17 -0.2410 0.0093 0.2502 1476.0037 0.134590 -455.125941 -455.116493 -455.115549 -455.161635 33.759 -1627.141505 -1636.321334 -1645.804250 -1512.783637 22279 gdb_22280 C1C(=NO)CN1C(=O)N 4.76801 0.868240 0.754180 3.1586 70.95 -0.2446 -0.0074 0.2372 1424.5793 0.123821 -471.176422 -471.167571 -471.166627 -471.210388 32.266 -1510.214615 -1518.879887 -1527.769807 -1401.149786 22280 gdb_22281 CC(C)C1CC(C1)=NO 4.07926 0.787940 0.685590 1.0692 87.35 -0.2392 0.0106 0.2498 1671.6705 0.191951 -404.308049 -404.297935 -404.296991 -404.343290 37.817 -2026.010698 -2039.216625 -2051.664521 -1878.505295 22281 gdb_22282 CC(C)N1CC(=NO)C1 4.26110 0.824330 0.713160 0.9181 84.87 -0.2195 0.0062 0.2258 1600.3687 0.180207 -420.341966 -420.332062 -420.331117 -420.376713 36.801 -1898.689749 -1911.138273 -1922.992545 -1757.251731 22282 gdb_22283 CC(O)C1CC(C1)=NO 4.17584 0.790380 0.691670 1.7114 80.10 -0.2410 0.0078 0.2488 1612.9043 0.168376 -440.233355 -440.223434 -440.222490 -440.268683 36.643 -1842.806308 -1854.355611 -1865.617515 -1708.470436 22283 gdb_22284 CC(=NO)C1CC(O)C1 2.56243 1.234400 0.978850 2.3204 78.25 -0.2407 -0.0007 0.2399 1269.2765 0.169334 -440.235534 -440.225906 -440.224961 -440.270872 35.719 -1844.173650 -1855.906813 -1867.168090 -1709.844053 22284 gdb_22285 CC1CC(C1)C(C)=NO 3.94289 0.835770 0.746820 0.5832 86.34 -0.2357 0.0188 0.2544 1591.8807 0.192196 -404.309309 -404.299035 -404.298091 -404.345264 37.572 -2026.801359 -2039.906885 -2052.354781 -1879.743998 22285 gdb_22286 CC1CC(O1)C(C)=NO 3.86016 0.898860 0.792610 1.1202 79.29 -0.2456 0.0096 0.2552 1490.1627 0.168428 -440.236614 -440.226621 -440.225677 -440.272492 35.898 -1844.851360 -1856.355482 -1867.617386 -1710.860618 22286 gdb_22287 CC1(C)C2CC(=NO)C12 3.72543 1.008110 0.982440 1.2639 84.75 -0.2268 0.0154 0.2422 1309.9189 0.169062 -403.085025 -403.075808 -403.074864 -403.118457 35.552 -1886.403751 -1898.395448 -1909.657352 -1751.134146 22287 gdb_22288 CC1(C)C2N1CC2=NO 3.91469 1.012670 0.989960 1.1214 81.47 -0.2259 0.0019 0.2278 1284.4980 0.157302 -419.122904 -419.113808 -419.112863 -419.156270 34.731 -1761.568993 -1772.747438 -1783.415719 -1632.635346 22288 gdb_22289 CC1(O)C2CC(=NO)C12 3.81177 1.009030 0.980970 0.8171 77.36 -0.2248 0.0125 0.2374 1259.2376 0.145283 -439.009220 -439.000303 -438.999358 -439.042370 34.438 -1702.502198 -1712.904415 -1722.979699 -1580.170573 22289 gdb_22290 C1C(=NO)C=CNC1=O 3.67603 1.136370 0.887490 2.8416 75.83 -0.2158 -0.0461 0.1697 1220.8824 0.113743 -453.958721 -453.950886 -453.949942 -453.991347 29.642 -1522.552070 -1530.966965 -1539.263889 -1419.639966 22290 gdb_22291 C1C=CC(=NO)CC1=O 3.24711 1.169860 0.909690 2.6475 77.86 -0.2305 -0.0443 0.1862 1230.3125 0.124140 -437.882028 -437.873980 -437.873036 -437.915005 30.365 -1623.030693 -1632.201110 -1641.091030 -1513.961471 22291 gdb_22292 C1C=CC(=O)CC1=NO 3.23849 1.174670 0.913440 3.4612 75.94 -0.2385 -0.0557 0.1828 1223.3680 0.124206 -437.882269 -437.874235 -437.873291 -437.915267 30.293 -1623.181923 -1632.361125 -1641.251045 -1514.125879 22292 gdb_22293 ON=C1CCOC(=N)C1 2.82446 1.263790 0.921500 2.9109 73.60 -0.2508 -0.0024 0.2485 1224.9515 0.136505 -455.123447 -455.115186 -455.114242 -455.156828 31.073 -1625.576497 -1635.501180 -1644.984096 -1509.767201 22293 gdb_22294 C1CC(=NO)CC(=O)C1 2.46357 1.337750 0.939560 2.6514 76.34 -0.2364 -0.0222 0.2142 1232.7389 0.147900 -439.085305 -439.076908 -439.075964 -439.118716 31.911 -1750.246220 -1760.974742 -1771.050654 -1628.078376 22294 gdb_22295 C1CNC(=O)CC1=NO 2.65087 1.285940 0.915190 3.4530 72.98 -0.2415 0.0003 0.2417 1229.6722 0.137214 -455.153273 -455.144910 -455.143965 -455.186934 31.244 -1644.292581 -1654.153257 -1663.635546 -1528.658987 22295 gdb_22296 C1COC(=O)CC1=NO 2.83380 1.260150 0.914210 3.9010 68.52 -0.2605 -0.0093 0.2512 1210.0281 0.124165 -475.025038 -475.016863 -475.015918 -475.058586 30.213 -1576.094903 -1585.184998 -1594.074290 -1467.127965 22296 gdb_22297 C1C(=NO)CNCC1=O 3.06323 1.171460 0.922020 2.0377 73.38 -0.2207 -0.0263 0.1945 1234.2094 0.136641 -455.118545 -455.110206 -455.109262 -455.151929 31.343 -1622.500448 -1632.376185 -1641.859101 -1506.693035 22297 gdb_22298 C1C(=NO)COCC1=O 3.03226 1.203370 0.942100 2.0889 68.48 -0.2403 -0.0315 0.2088 1201.1101 0.123350 -474.997152 -474.988964 -474.988020 -475.030365 30.560 -1558.596187 -1567.678124 -1576.568044 -1449.419033 22298 gdb_22299 CC1=CC(=NO)CCC1 2.46244 1.270550 0.871440 1.5602 89.72 -0.2149 -0.0228 0.1921 1344.9943 0.171477 -403.145390 -403.136525 -403.135581 -403.178764 34.104 -1924.283331 -1936.495912 -1947.757816 -1788.977331 22299 gdb_22300 CC1=CC(=NO)CCN1 2.62433 1.262860 0.881420 2.9687 87.18 -0.1853 -0.0063 0.1790 1310.9166 0.160322 -419.197249 -419.188397 -419.187453 -419.230525 33.871 -1808.221149 -1819.552707 -1830.221615 -1679.231027 22300 gdb_22301 CC1=CC(=NO)COC1 2.59333 1.278290 0.884800 1.8472 82.74 -0.2242 -0.0312 0.1931 1293.3296 0.147285 -439.057564 -439.048874 -439.047930 -439.090871 32.606 -1732.838493 -1743.383154 -1753.459066 -1610.605387 22301 gdb_22302 C1CC(=CC(=NO)C1)N 2.54005 1.272520 0.877030 3.1138 87.40 -0.1870 -0.0032 0.1838 1307.0555 0.160955 -419.200700 -419.192073 -419.191128 -419.233675 33.908 -1810.386683 -1821.859430 -1832.527710 -1681.207680 22302 gdb_22303 C1C(=CC(=NO)CO1)N 2.67582 1.281610 0.890450 3.1194 80.34 -0.1965 -0.0114 0.1852 1255.4824 0.136821 -455.111818 -455.103402 -455.102458 -455.144652 32.391 -1618.279195 -1628.106613 -1637.589530 -1502.126652 22303 gdb_22304 CC1=CCCC(=NO)C1 2.44100 1.276590 0.888040 0.6981 85.36 -0.2345 0.0158 0.2502 1330.8693 0.170967 -403.138825 -403.129867 -403.128923 -403.172470 34.283 -1920.163735 -1932.317957 -1943.579861 -1785.027789 22304 gdb_22305 CC1CC(CC=C1)=NO 3.20646 1.096380 0.863780 0.5998 84.92 -0.2392 0.0140 0.2533 1360.2656 0.171074 -403.133853 -403.124996 -403.124052 -403.167391 34.119 -1917.043760 -1929.261360 -1940.523264 -1781.840671 22305 gdb_22306 ON=C1CC=CC(O)C1 3.26615 1.101830 0.866170 1.6416 77.27 -0.2437 0.0072 0.2510 1302.8992 0.147459 -439.056223 -439.047577 -439.046633 -439.089597 32.978 -1731.997004 -1742.569275 -1752.645187 -1609.805941 22306 gdb_22307 CC1CC(C=CN1)=NO 2.96347 1.216340 1.018110 2.8160 84.51 -0.1867 -0.0075 0.1793 1219.0691 0.160554 -419.191540 -419.182870 -419.181926 -419.224532 33.670 -1804.638700 -1816.084465 -1826.753373 -1675.470365 22307 gdb_22308 CC1CC=CC(C1)=NO 3.24084 1.084230 0.844810 1.2014 87.76 -0.2215 -0.0270 0.1945 1377.5008 0.171543 -403.139917 -403.131171 -403.130227 -403.173071 33.965 -1920.848975 -1933.136228 -1944.398132 -1785.404922 22308 gdb_22309 CN1CC=CC(=NO)C1 3.37102 1.122630 0.872850 1.2985 85.26 -0.2168 -0.0295 0.1874 1325.0161 0.159688 -419.168755 -419.160166 -419.159222 -419.201737 32.931 -1790.340908 -1801.837500 -1812.506408 -1661.166298 22309 gdb_22310 ON=C1CC(O)CC=C1 3.30694 1.090280 0.848410 2.0024 80.54 -0.2254 -0.0318 0.1936 1318.5430 0.148036 -439.063776 -439.055281 -439.054336 -439.096726 32.765 -1736.736579 -1747.403605 -1757.478889 -1614.279453 22310 gdb_22311 CC1CC(CCO1)=NO 3.23094 1.085390 0.867080 0.3700 79.74 -0.2363 0.0099 0.2462 1350.4379 0.171073 -440.263135 -440.254265 -440.253321 -440.296547 34.077 -1861.493526 -1873.702341 -1884.964245 -1725.955347 22311 gdb_22312 CC1CCCC(C1)=NO 2.93807 1.081170 0.848930 0.8996 86.36 -0.2364 0.0165 0.2529 1411.2907 0.195219 -404.342344 -404.333253 -404.332308 -404.375889 35.535 -2047.531119 -2061.378988 -2073.826256 -1898.961461 22312 gdb_22313 CC1COCC(C1)=NO 3.14670 1.091310 0.857290 1.2786 79.53 -0.2453 0.0059 0.2512 1362.3970 0.171083 -440.255403 -440.246485 -440.245541 -440.288873 34.062 -1856.641626 -1868.820321 -1880.082225 -1721.139843 22313 gdb_22314 ON=C1CCCC(O)C1 3.01182 1.081730 0.851550 0.6096 79.01 -0.2401 0.0106 0.2507 1352.5619 0.171713 -440.266971 -440.258139 -440.257195 -440.300322 34.325 -1863.900650 -1876.133311 -1887.395215 -1728.324193 22314 gdb_22315 ON=C1COCC(O)C1 3.20378 1.097310 0.860660 0.7189 72.19 -0.2465 0.0017 0.2482 1303.7795 0.147608 -476.178478 -476.169832 -476.168888 -476.211712 32.839 -1672.037264 -1682.608908 -1692.684820 -1549.502326 22315 gdb_22316 CC(CC1CC1O)=NO 4.04587 0.746580 0.697110 2.0024 79.50 -0.2363 0.0190 0.2553 1636.2947 0.168186 -440.227323 -440.217047 -440.216103 -440.263567 37.158 -1839.021174 -1850.347711 -1861.609615 -1705.260100 22316 gdb_22317 CC1CC1CC(C)=NO 3.43018 0.772490 0.735030 0.7361 86.25 -0.2377 0.0190 0.2567 1661.2248 0.191673 -404.304859 -404.294195 -404.293251 -404.341805 38.463 -2024.008944 -2036.869741 -2049.317637 -1877.573444 22317 gdb_22318 CC1CN1CC(C)=NO 3.70219 0.781070 0.748770 1.1261 83.75 -0.2282 0.0156 0.2439 1617.9985 0.179790 -420.339951 -420.329467 -420.328523 -420.376598 37.532 -1897.425319 -1909.509887 -1921.364787 -1757.179567 22318 gdb_22319 CC1OC1CC(C)=NO 3.62601 0.816180 0.717670 1.9464 79.17 -0.2459 0.0071 0.2530 1583.1579 0.167460 -440.231931 -440.221481 -440.220537 -440.268965 36.895 -1841.912735 -1853.130086 -1864.391990 -1708.647394 22319 gdb_22320 CN1CC1CC(C)=NO 3.70713 0.827650 0.729060 1.0158 83.59 -0.2267 0.0130 0.2397 1580.4130 0.180026 -420.335222 -420.324869 -420.323925 -420.371312 37.461 -1894.457829 -1906.624601 -1918.479501 -1753.862555 22320 gdb_22321 CC1=C(CC(=NO)C1)C 3.10061 1.063700 0.807690 1.0709 86.50 -0.2237 0.0149 0.2386 1427.4140 0.168923 -403.141903 -403.132225 -403.131281 -403.176361 35.915 -1922.095208 -1933.797623 -1945.059527 -1787.469427 22321 gdb_22322 CC1=CC(=NO)C(=N)N1 3.55627 1.197010 0.900800 3.6273 82.70 -0.1942 -0.0482 0.1461 1244.8859 0.123886 -434.050080 -434.041326 -434.040382 -434.083437 32.356 -1567.609726 -1576.336493 -1585.226413 -1458.418767 22322 gdb_22323 CC1=CC(=O)C(=NO)C1 3.48585 1.163200 0.881630 3.9552 79.54 -0.2282 -0.0652 0.1630 1268.5120 0.123147 -437.882304 -437.873788 -437.872844 -437.915584 31.391 -1623.203886 -1632.080628 -1640.970548 -1514.324799 22323 gdb_22324 CC1=CC(=NO)C(=O)C1 3.44171 1.166120 0.880440 2.9199 81.62 -0.2285 -0.0655 0.1630 1271.5680 0.122918 -437.881379 -437.872860 -437.871916 -437.914595 31.531 -1622.623440 -1631.498300 -1640.388220 -1513.704193 22324 gdb_22325 CC1=CC(=NO)C(=O)N1 3.58922 1.204400 0.906880 3.4840 77.39 -0.2091 -0.0626 0.1466 1222.5038 0.112002 -453.952989 -453.944532 -453.943588 -453.985987 31.224 -1518.955188 -1526.979773 -1535.276697 -1416.276518 22325 gdb_22326 C1C(=CC(=O)C1=NO)N 3.49527 1.186730 0.891010 6.0301 77.95 -0.2147 -0.0422 0.1725 1221.3988 0.112569 -453.941452 -453.933063 -453.932119 -453.974401 31.481 -1511.715617 -1519.782872 -1528.079796 -1409.006199 22326 gdb_22327 C1C(=CC(=NO)C1=O)N 2.41682 1.386970 0.886430 5.3706 79.48 -0.2030 -0.0480 0.1550 1226.0736 0.112461 -453.941524 -453.933190 -453.932245 -453.974420 31.488 -1511.760797 -1519.862566 -1528.158863 -1409.018121 22327 gdb_22328 CC1=CC(=O)CC1=NO 2.36823 1.401140 0.889930 3.5263 80.41 -0.2422 -0.0673 0.1748 1238.4256 0.123174 -437.896433 -437.887882 -437.886938 -437.929808 31.490 -1632.069960 -1640.924740 -1649.814660 -1523.250487 22328 gdb_22329 CC1=CC(=NO)CC1=O 3.36374 1.114290 0.845720 2.4877 81.55 -0.2404 -0.0708 0.1696 1298.1742 0.122980 -437.894061 -437.885353 -437.884409 -437.927816 31.670 -1630.581509 -1639.337770 -1648.227690 -1522.000489 22329 gdb_22330 C1C(=O)C=C(C1=NO)N 3.50466 1.206240 0.902390 5.5614 77.99 -0.2230 -0.0541 0.1688 1197.1426 0.112371 -453.952518 -453.943997 -453.943052 -453.985843 31.651 -1518.659631 -1526.644056 -1534.940352 -1416.186157 22330 gdb_22331 C1C(=NO)C=C(C1=O)N 3.57926 1.114510 0.854690 2.4773 80.21 -0.2090 -0.0590 0.1501 1258.0923 0.112533 -453.952014 -453.943663 -453.942718 -453.984851 31.539 -1518.343367 -1526.434468 -1534.730764 -1415.563668 22331 gdb_22332 CC1=CC(O)C(C1)=NO 3.15804 1.146140 0.897530 2.2703 78.65 -0.2418 -0.0040 0.2378 1297.7382 0.146110 -439.056048 -439.046856 -439.045912 -439.089922 34.274 -1731.887189 -1742.116841 -1752.192753 -1610.009881 22332 gdb_22333 CC1C=C(C)CC1=NO 2.25106 1.319960 0.879830 0.8335 85.44 -0.2304 0.0131 0.2435 1350.2868 0.169440 -403.137301 -403.127813 -403.126869 -403.171500 35.566 -1919.207411 -1931.029053 -1942.290957 -1784.419105 22333 gdb_22334 CC1CC(=NO)C(=N)O1 2.83658 1.311130 1.025350 2.9564 75.02 -0.2498 -0.0422 0.2076 1178.4835 0.135754 -455.122622 -455.114119 -455.113175 -455.156086 31.811 -1625.058802 -1634.831627 -1644.314543 -1509.301590 22334 gdb_22335 CC1CC(=O)C(C1)=NO 3.28586 1.133360 0.869910 2.7298 78.03 -0.2310 -0.0647 0.1663 1314.4605 0.146764 -439.076430 -439.067692 -439.066748 -439.109906 32.884 -1744.677078 -1755.191619 -1765.267531 -1622.550021 22335 gdb_22336 CC1CC(=NO)C(=O)N1 2.88022 1.274220 0.994510 3.8378 74.49 -0.2338 -0.0385 0.1953 1200.3935 0.136158 -455.146791 -455.138162 -455.137218 -455.180447 32.186 -1640.225067 -1649.918826 -1659.401742 -1524.588336 22336 gdb_22337 CC1CC(=NO)C(=O)O1 2.91950 1.303870 1.021280 4.1377 70.03 -0.2552 -0.0572 0.1981 1164.1443 0.123634 -475.023737 -475.015355 -475.014411 -475.057234 30.868 -1575.278513 -1584.238714 -1593.128634 -1466.279573 22337 gdb_22338 CN1CC(=NO)C(=O)C1 2.78712 1.324410 1.043760 2.0956 73.71 -0.2125 -0.0710 0.1415 1162.5866 0.135181 -455.100973 -455.092369 -455.091424 -455.134451 31.888 -1611.473860 -1621.183307 -1630.665595 -1495.725432 22338 gdb_22339 ON=C1CC(O)CC1=O 3.33473 1.139220 0.872480 1.9791 70.72 -0.2354 -0.0692 0.1662 1254.6747 0.123157 -474.999376 -474.990892 -474.989948 -475.032664 31.695 -1559.991767 -1568.887962 -1577.777882 -1450.861676 22339 gdb_22340 CC1=CC(O)CC1=NO 3.11568 1.150950 0.878510 1.4214 80.53 -0.2251 -0.0310 0.1941 1294.9086 0.146588 -439.062315 -439.053185 -439.052241 -439.096748 34.103 -1735.819788 -1746.088346 -1756.164258 -1614.293258 22340 gdb_22341 CC1CC(=NO)C(C)=C1 3.06914 1.150210 0.876540 0.9649 88.12 -0.2140 -0.0196 0.1944 1352.7303 0.170044 -403.138585 -403.129171 -403.128227 -403.172904 35.390 -1920.013133 -1931.881210 -1943.143114 -1785.300128 22341 gdb_22342 CC1CC(=NO)C(N)=N1 3.28959 1.188860 0.910050 1.7647 80.11 -0.2206 -0.0319 0.1887 1273.0530 0.147866 -435.255441 -435.246456 -435.245511 -435.289053 34.215 -1696.132982 -1706.491900 -1716.567185 -1573.731076 22342 gdb_22343 CC1=CN(CC1=NO)C 3.20887 1.166070 0.874950 2.1578 87.46 -0.1762 -0.0091 0.1672 1327.3603 0.158483 -419.179611 -419.170165 -419.169221 -419.213536 34.722 -1797.153146 -1808.111963 -1818.780871 -1668.570276 22343 gdb_22344 CC1=CC(CC1O)=NO 3.03242 1.096270 0.855610 1.0005 82.21 -0.2220 -0.0302 0.1918 1337.2714 0.146437 -439.066551 -439.057302 -439.056358 -439.101318 34.164 -1738.477916 -1748.671800 -1758.747712 -1617.160974 22344 gdb_22345 CC1CC(C=C1C)=NO 3.01123 1.084880 0.836110 1.8610 89.57 -0.2109 -0.0196 0.1913 1401.2369 0.169898 -403.141967 -403.132458 -403.131513 -403.176554 35.449 -1922.135368 -1933.943832 -1945.205109 -1787.590536 22345 gdb_22346 CC1CC(C=C1N)=NO 3.11146 1.090020 0.844950 3.6331 86.67 -0.1847 0.0044 0.1892 1362.6070 0.159400 -419.197478 -419.188179 -419.187235 -419.231828 35.349 -1808.364849 -1819.415910 -1830.084818 -1680.048671 22346 gdb_22347 CC1=CC(=NO)CN1C 3.37118 1.081550 0.835460 2.9857 88.26 -0.1768 -0.0074 0.1694 1373.2763 0.158234 -419.184758 -419.175279 -419.174335 -419.218781 34.854 -1800.382934 -1811.321044 -1821.989952 -1671.861561 22347 gdb_22348 NC1=CC(CC1O)=NO 3.32647 1.077790 0.840960 2.6940 79.58 -0.1929 -0.0049 0.1880 1314.2368 0.136265 -455.123896 -455.115081 -455.114137 -455.157435 33.725 -1625.858249 -1635.435291 -1644.918207 -1510.148099 22348 gdb_22349 CC1CC(=O)CC1=NO 2.36468 1.315310 0.946610 2.2933 75.43 -0.2449 -0.0270 0.2179 1243.7681 0.145987 -439.083596 -439.074653 -439.073709 -439.117668 33.343 -1749.173807 -1759.559709 -1769.635621 -1627.420746 22349 gdb_22350 CC1CC(CC1=O)=NO 3.34334 1.069350 0.837030 2.0229 75.99 -0.2450 -0.0267 0.2184 1343.2761 0.145984 -439.085359 -439.076377 -439.075433 -439.119385 33.357 -1750.280106 -1760.641534 -1770.717446 -1628.498179 22350 gdb_22351 CC1NC(=O)CC1=NO 2.38121 1.360200 0.910570 3.4263 72.72 -0.2460 -0.0092 0.2368 1239.5063 0.135468 -455.156701 -455.147869 -455.146924 -455.190796 32.615 -1646.443681 -1656.010056 -1665.492345 -1531.082427 22351 gdb_22352 CC1OC(=N)CC1=NO 2.44062 1.369790 0.921360 2.7203 73.85 -0.2588 -0.0139 0.2450 1233.8130 0.135008 -455.130912 -455.122113 -455.121169 -455.165197 32.295 -1630.260852 -1639.847934 -1649.330850 -1515.018824 22352 gdb_22353 CC1OC(=O)CC1=NO 2.45709 1.363740 0.922560 3.8725 68.66 -0.2659 -0.0213 0.2446 1212.4955 0.122872 -475.033115 -475.024500 -475.023555 -475.067204 31.327 -1581.163293 -1589.977284 -1598.866577 -1472.535837 22353 gdb_22354 CN1CC(=NO)CC1=O 3.55481 1.085780 0.844860 3.0555 73.81 -0.2437 -0.0082 0.2355 1311.0465 0.135446 -455.151627 -455.142711 -455.141767 -455.185750 32.082 -1643.259701 -1652.773365 -1662.256281 -1527.916017 22354 gdb_22355 ON=C1CC(=O)CC1O 2.48868 1.310250 0.963280 3.3173 68.81 -0.2468 -0.0291 0.2177 1191.1896 0.122696 -475.007898 -474.999334 -474.998390 -475.041583 31.869 -1565.339398 -1574.185393 -1583.075313 -1456.458429 22355 gdb_22356 ON=C1CC(O)C(=O)C1 3.54895 1.072570 0.849670 2.1018 68.70 -0.2594 -0.0405 0.2189 1278.0369 0.122727 -475.009072 -475.000608 -474.999664 -475.042414 31.711 -1566.076094 -1574.984839 -1583.874759 -1456.979889 22356 gdb_22357 CC1CC(CC1C)=NO 3.09661 1.047990 0.876660 1.0093 85.47 -0.2360 0.0146 0.2505 1397.5279 0.193520 -404.336631 -404.327022 -404.326078 -404.370939 36.841 -2043.946160 -2057.468979 -2069.916875 -1895.855291 22357 gdb_22358 CC1CC(CC1O)=NO 2.74798 1.123520 0.935300 0.9801 77.75 -0.2424 0.0073 0.2497 1304.1369 0.170092 -440.261535 -440.252199 -440.251255 -440.295517 35.610 -1860.489511 -1872.405907 -1883.667811 -1725.309013 22358 gdb_22359 ON=C1CC(O)C(O)C1 2.88774 1.139560 0.961440 1.8003 70.89 -0.2501 -0.0044 0.2458 1239.9093 0.147032 -476.189667 -476.180856 -476.179912 -476.223318 33.756 -1679.058462 -1689.526567 -1699.602479 -1556.785196 22359 gdb_22360 CC1=CC(=NO)C(O)C1 2.30561 1.327830 0.887780 1.4391 82.31 -0.2210 -0.0288 0.1922 1301.7406 0.146506 -439.067220 -439.057998 -439.057053 -439.101759 33.989 -1738.897720 -1749.108546 -1759.183831 -1617.437705 22360 gdb_22361 CC1CC(C)=CC1=NO 2.21249 1.332010 0.878990 1.6810 89.15 -0.2113 -0.0194 0.1919 1353.3890 0.169897 -403.143308 -403.133773 -403.132829 -403.178000 35.405 -1922.976858 -1934.769007 -1946.030911 -1788.497914 22361 gdb_22362 CC1CC(N)=CC1=NO 2.25856 1.343830 0.886810 3.4839 86.39 -0.1854 0.0045 0.1898 1310.3696 0.159419 -419.198680 -419.189381 -419.188437 -419.232917 35.297 -1809.119115 -1820.170176 -1830.839084 -1680.732028 22362 gdb_22363 CC1NC(C)=CC1=NO 2.38774 1.318180 0.908680 2.6669 86.08 -0.1828 -0.0075 0.1753 1305.3081 0.158518 -419.194734 -419.185310 -419.184366 -419.228717 35.186 -1806.642964 -1817.615587 -1828.284495 -1678.096490 22363 gdb_22364 NC1=CC(=NO)C(O)C1 2.35829 1.341460 0.893480 3.1421 79.65 -0.1930 -0.0042 0.1888 1259.3670 0.136002 -455.123879 -455.114869 -455.113925 -455.158092 33.921 -1625.847581 -1635.302259 -1644.785175 -1510.560373 22364 gdb_22365 CC1CC(=NO)C(C)O1 2.26189 1.366610 1.022310 1.0610 78.35 -0.2422 0.0024 0.2446 1240.6828 0.169338 -440.261231 -440.251712 -440.250768 -440.295899 35.389 -1860.298749 -1872.100310 -1883.362214 -1725.548721 22365 gdb_22366 CC1CC(C)C(C1)=NO 2.12915 1.302270 0.855700 0.8256 85.93 -0.2370 0.0145 0.2515 1403.4250 0.193498 -404.340305 -404.330616 -404.329672 -404.374656 36.878 -2046.251628 -2059.724246 -2072.172142 -1898.187742 22366 gdb_22367 CC1CC(O)C(C1)=NO 3.16009 1.115940 0.876480 1.2089 78.38 -0.2496 -0.0016 0.2480 1341.9085 0.170391 -440.263978 -440.254810 -440.253866 -440.297621 35.270 -1862.022516 -1874.044333 -1885.306237 -1726.629292 22367 gdb_22368 CC1CC(O)CC1=NO 2.16451 1.303010 0.858320 1.1638 78.57 -0.2409 0.0097 0.2506 1346.6724 0.169942 -440.263275 -440.253832 -440.252888 -440.297490 35.686 -1861.581377 -1873.430630 -1884.692534 -1726.547088 22368 gdb_22369 CN1CC(O)C(C1)=NO 2.50860 1.315590 1.049500 1.1486 74.96 -0.2088 -0.0054 0.2034 1198.2266 0.158668 -456.290110 -456.280900 -456.279956 -456.324243 34.418 -1729.816410 -1740.922692 -1751.591600 -1601.108039 22369 gdb_22370 ON=C1CC(O)CC1O 2.25172 1.301080 0.869670 2.6443 71.34 -0.2511 -0.0020 0.2491 1291.0302 0.146344 -476.186480 -476.177263 -476.176319 -476.220629 34.429 -1677.058591 -1687.271927 -1697.347839 -1555.097824 22370 gdb_22371 CC12CC(=NO)C1CO2 3.31001 1.169460 1.010040 1.2206 76.43 -0.2433 -0.0009 0.2424 1210.9407 0.145890 -439.014016 -439.005427 -439.004482 -439.047250 32.590 -1705.511731 -1716.119771 -1726.195055 -1583.232817 22371 gdb_22372 CC12CCC1C(C2)=NO 3.04253 1.178730 1.002770 1.0581 83.53 -0.2372 0.0080 0.2452 1255.6648 0.169909 -403.089061 -403.080202 -403.079258 -403.122677 34.137 -1888.936377 -1901.152722 -1912.414626 -1753.782233 22372 gdb_22373 CC12COC1C(C2)=NO 3.14458 1.193970 1.009720 2.2420 76.73 -0.2452 -0.0087 0.2365 1212.5949 0.146203 -439.006870 -438.998319 -438.997375 -439.040132 32.319 -1701.027552 -1711.659437 -1721.735349 -1578.766208 22373 gdb_22374 ON=C1CC2(O)CCC12 3.13400 1.184190 1.010560 1.6848 76.18 -0.2401 0.0049 0.2450 1204.2450 0.145990 -439.014199 -439.005486 -439.004542 -439.047816 33.171 -1705.626565 -1716.156794 -1726.232706 -1583.587987 22374 gdb_22375 ON=C1CC2(O)CNC12 3.21986 1.186080 1.003240 1.1750 72.98 -0.2244 -0.0007 0.2237 1187.2066 0.134840 -455.049733 -455.041276 -455.040332 -455.082845 32.398 -1579.320299 -1589.121989 -1598.604905 -1463.342203 22375 gdb_22376 ON=C1CC2(O)COC12 3.22798 1.202100 1.017860 2.7315 69.48 -0.2482 -0.0131 0.2351 1161.1600 0.122226 -474.929826 -474.921394 -474.920450 -474.963103 31.370 -1516.348516 -1525.277341 -1534.167261 -1407.211523 22376 gdb_22377 CC12CC(=NO)C1C2O 2.76593 1.202390 1.014030 1.3920 77.57 -0.2255 0.0171 0.2425 1227.0279 0.145519 -439.013050 -439.003947 -439.003003 -439.046554 34.429 -1704.905557 -1715.191057 -1725.266970 -1582.796071 22377 gdb_22378 CC1C2C(CC12C)=NO 2.64446 1.199000 0.996170 1.4407 84.88 -0.2249 0.0179 0.2428 1281.1379 0.169053 -403.088301 -403.078911 -403.077967 -403.122069 35.691 -1888.459470 -1900.342608 -1911.604512 -1753.400708 22378 gdb_22379 CC1C2C(CC12O)=NO 2.70559 1.201970 0.999850 2.1389 77.58 -0.2205 0.0153 0.2357 1230.3512 0.145063 -439.009602 -439.000302 -438.999358 -439.043455 34.767 -1702.741906 -1712.903787 -1722.979699 -1580.851421 22379 gdb_22380 CN1C2C(CC12C)=NO 2.86017 1.194920 1.015270 0.9507 81.56 -0.2318 0.0077 0.2395 1243.5878 0.157076 -419.121272 -419.112007 -419.111063 -419.154983 34.842 -1760.544898 -1771.617294 -1782.286202 -1631.827742 22380 gdb_22381 ON=C1CC2(O)C(O)C12 2.84000 1.206510 1.018970 1.3743 69.91 -0.2303 0.0128 0.2431 1175.1911 0.121594 -474.934179 -474.925238 -474.924294 -474.967627 33.410 -1519.080062 -1527.689486 -1536.579406 -1410.050374 22381 gdb_22382 CC12CC(CC1N2)=NO 4.03157 1.074020 0.954540 1.1071 78.86 -0.2427 0.0027 0.2454 1263.8108 0.159501 -419.165418 -419.156922 -419.155978 -419.198324 33.031 -1788.246910 -1799.801861 -1810.470769 -1659.024609 22382 gdb_22383 CC12CC(CC1O2)=NO 4.15943 1.075290 0.949330 1.8518 75.10 -0.2444 0.0086 0.2530 1251.7418 0.146441 -439.050402 -439.041930 -439.040986 -439.083384 32.519 -1728.344274 -1739.025732 -1749.101644 -1605.907228 22383 gdb_22384 CC12CC1CC(C2)=NO 3.90863 1.067820 0.953550 0.8776 82.48 -0.2394 0.0115 0.2509 1287.1661 0.170872 -403.120489 -403.111877 -403.110933 -403.153418 33.879 -1908.657730 -1921.029070 -1932.290974 -1773.072488 22384 gdb_22385 ON=C1CC2CC2(O)C1 3.99773 1.069940 0.953300 1.2196 74.91 -0.2427 0.0062 0.2488 1234.2757 0.147158 -439.042632 -439.034332 -439.033388 -439.075285 32.719 -1723.468529 -1734.257918 -1744.333830 -1600.825032 22385 gdb_22386 CC12CC(C1)CC2=NO 2.61673 1.508930 1.135260 0.9797 82.71 -0.2347 0.0243 0.2590 1133.0664 0.171515 -403.109305 -403.101041 -403.100097 -403.141689 33.068 -1901.639669 -1914.229382 -1925.491286 -1765.712435 22386 gdb_22387 CC12CC(CC1=NO)O2 2.75050 1.501850 1.146010 1.5043 75.31 -0.2441 0.0118 0.2559 1094.1134 0.147045 -439.029429 -439.021287 -439.020343 -439.061832 31.888 -1715.183527 -1726.072064 -1736.147976 -1592.383154 22387 gdb_22388 CC12CN(C1)CC2=NO 2.64846 1.529940 1.140790 1.1395 78.87 -0.2272 0.0167 0.2439 1108.9836 0.160026 -419.134227 -419.126081 -419.125137 -419.166576 32.166 -1768.674277 -1780.448856 -1791.117764 -1639.102454 22388 gdb_22389 ON=C1CC2CC1(O)C2 2.71354 1.518040 1.151970 1.2738 75.52 -0.2411 0.0133 0.2544 1082.4790 0.148248 -439.037270 -439.029390 -439.028446 -439.069297 31.650 -1720.103825 -1731.156769 -1741.232681 -1597.067508 22389 gdb_22390 ON=C1CN2CC1(O)C2 2.75184 1.535090 1.156890 1.3568 71.91 -0.2371 0.0055 0.2426 1059.1525 0.136691 -455.061988 -455.054242 -455.053298 -455.093953 30.735 -1587.010422 -1597.258271 -1606.741187 -1470.312573 22390 gdb_22391 CC(=NO)CC1CCC1 4.07696 0.764290 0.696530 0.6786 86.56 -0.2375 0.0162 0.2537 1670.2539 0.192694 -404.305905 -404.295722 -404.294778 -404.342960 36.785 -2024.665319 -2037.827947 -2050.275843 -1878.298217 22391 gdb_22392 CC(CC1CCO1)=NO 3.69834 0.824790 0.780830 1.9730 79.29 -0.2348 0.0168 0.2516 1537.1834 0.168770 -440.228652 -440.218649 -440.217704 -440.265513 35.084 -1839.855133 -1851.352980 -1862.614257 -1706.481233 22392 gdb_22393 CC(=NO)CC1COC1 4.35677 0.757550 0.686650 1.3574 78.77 -0.2452 0.0084 0.2536 1623.6096 0.169135 -440.223120 -440.213218 -440.212274 -440.259374 34.922 -1836.383753 -1847.944979 -1859.206883 -1702.628955 22393 gdb_22394 ON=C1CC(CC#C)C1 6.15919 0.704680 0.652860 0.6576 82.62 -0.2436 0.0042 0.2478 1652.6977 0.144974 -401.863209 -401.853803 -401.852859 -401.898428 34.585 -1747.554834 -1757.650826 -1767.726738 -1626.777549 22394 gdb_22395 ON=C1CC(CC#N)C1 6.25270 0.701050 0.651130 3.5388 77.46 -0.2539 -0.0076 0.2463 1624.3081 0.134784 -417.971146 -417.962119 -417.961175 -418.006213 32.450 -1666.682102 -1676.126740 -1685.609656 -1552.186810 22395 gdb_22396 C#CCN1CC(=NO)C1 6.60071 0.728990 0.672310 0.8668 79.94 -0.2283 0.0002 0.2285 1594.4179 0.133239 -417.891418 -417.882228 -417.881284 -417.925867 33.507 -1616.652064 -1625.994418 -1635.477334 -1501.768972 22396 gdb_22397 C1C(=NO)CN1CC#N 6.78146 0.722110 0.668620 3.9573 74.81 -0.2463 -0.0124 0.2339 1570.9089 0.122965 -433.998016 -433.989182 -433.988238 -434.032362 31.439 -1534.939097 -1543.615664 -1552.505584 -1426.368745 22397 gdb_22398 ON=C1CC(C1)OC=N 7.46458 0.656770 0.624350 2.9608 76.98 -0.2515 -0.0045 0.2471 1710.6538 0.133935 -455.083133 -455.073969 -455.073025 -455.118568 32.544 -1600.279099 -1609.637141 -1619.120057 -1485.758707 22398 gdb_22399 ON=C1CC(CC=O)C1 6.88542 0.636570 0.600530 1.9554 77.90 -0.2499 -0.0272 0.2228 1757.2969 0.144887 -439.039449 -439.030021 -439.029077 -439.075263 33.397 -1721.471168 -1731.552727 -1741.628639 -1600.811227 22399 gdb_22400 C1C(=NO)CN1CC=O 7.04959 0.660730 0.623710 2.3529 74.86 -0.2369 -0.0312 0.2058 1691.7453 0.133035 -455.070860 -455.061630 -455.060686 -455.106040 32.444 -1592.577681 -1601.894308 -1611.377224 -1477.897274 22400 gdb_22401 ON=C1CC(C1)NC=O 5.77408 0.688210 0.665390 3.1805 75.89 -0.2507 -0.0030 0.2478 1635.0111 0.134797 -455.114203 -455.105126 -455.104182 -455.149341 32.579 -1619.775804 -1629.188439 -1638.671355 -1505.069041 22401 gdb_22402 ON=C1CC(C1)OC=O 7.24420 0.651100 0.617120 3.3075 72.21 -0.2567 -0.0098 0.2469 1692.7972 0.121773 -474.986398 -474.977463 -474.976518 -475.021469 31.511 -1551.847955 -1560.461143 -1569.350436 -1443.836713 22402 gdb_22403 CC#CC1CC(C1)=NO 5.79220 0.628010 0.602190 1.0243 87.18 -0.2430 0.0063 0.2493 1849.4330 0.145019 -401.874562 -401.864620 -401.863676 -401.912046 34.766 -1754.678944 -1764.438591 -1774.514503 -1635.322967 22403 gdb_22404 CCCC1CC(C1)=NO 6.09980 0.603910 0.575870 1.0973 87.84 -0.2391 0.0104 0.2495 1967.0884 0.192307 -404.306912 -404.296735 -404.295791 -404.343000 37.193 -2025.297220 -2038.463614 -2050.911510 -1878.323317 22404 gdb_22405 CCCN1CC(=NO)C1 6.76280 0.623770 0.591930 0.8941 85.21 -0.2192 0.0059 0.2251 1899.6229 0.180608 -420.338950 -420.328950 -420.328006 -420.374492 36.155 -1896.797182 -1909.185465 -1921.040365 -1755.858033 22405 gdb_22406 CCOC1CC(C1)=NO 6.50421 0.643580 0.611110 1.3829 81.58 -0.2415 0.0071 0.2486 1832.4955 0.168203 -440.227620 -440.217723 -440.216779 -440.263339 35.669 -1839.207544 -1850.771907 -1862.033811 -1705.117028 22406 gdb_22407 COCC1CC(C1)=NO 5.96469 0.641610 0.613250 1.4783 81.16 -0.2409 0.0079 0.2488 1823.0161 0.168503 -440.220083 -440.210117 -440.209172 -440.256560 35.383 -1834.478008 -1845.999074 -1857.260350 -1700.863145 22407 gdb_22408 OCCC1CC(C1)=NO 6.36305 0.598770 0.570600 1.6383 80.47 -0.2407 0.0088 0.2495 1897.0764 0.168879 -440.226639 -440.216676 -440.215732 -440.262543 35.922 -1838.591957 -1850.114905 -1861.376809 -1704.617531 22408 gdb_22409 C1C(=NO)CN1CCO 5.19005 0.743160 0.669400 1.8261 77.84 -0.2165 0.0106 0.2271 1635.5189 0.157342 -456.259867 -456.250201 -456.249257 -456.294906 34.821 -1710.838655 -1721.658793 -1732.327701 -1582.698807 22409 gdb_22410 C1CC2(C1)CC(=NO)C2 4.56182 0.879100 0.843030 1.0276 83.69 -0.2397 0.0076 0.2474 1426.6293 0.169980 -403.086821 -403.078013 -403.077069 -403.122218 33.556 -1887.530757 -1899.779105 -1911.041009 -1753.494207 22410 gdb_22411 ON=C1CC2(CCO2)C1 4.95730 0.885260 0.861480 1.7283 76.57 -0.2436 0.0028 0.2464 1369.0390 0.146213 -439.013327 -439.004793 -439.003849 -439.047202 31.941 -1705.079377 -1715.721930 -1725.797842 -1583.202697 22411 gdb_22412 C1C(=NO)CC12COC2 5.11995 0.845520 0.819940 1.0281 76.10 -0.2484 -0.0020 0.2464 1404.8867 0.146142 -439.004534 -438.995875 -438.994931 -439.039520 31.747 -1699.561691 -1710.125805 -1720.201717 -1578.382173 22412 gdb_22413 CC1CC11CC(C1)=NO 4.36178 0.845880 0.799790 0.9826 84.63 -0.2398 0.0071 0.2469 1492.1970 0.168902 -403.086187 -403.076885 -403.075941 -403.120577 35.188 -1887.132916 -1899.071275 -1910.333179 -1752.464465 22413 gdb_22414 CC1NC11CC(C1)=NO 4.45248 0.847430 0.804290 1.4546 81.08 -0.2415 0.0025 0.2440 1467.6344 0.157556 -419.130868 -419.121728 -419.120784 -419.165035 34.392 -1766.566474 -1777.717309 -1788.386217 -1638.135462 22414 gdb_22415 CC1OC11CC(C1)=NO 4.63116 0.846480 0.802300 1.5424 77.28 -0.2476 -0.0017 0.2459 1450.9742 0.144698 -439.016143 -439.007094 -439.006149 -439.050213 33.733 -1706.846443 -1717.165828 -1727.241113 -1585.092127 22415 gdb_22416 ON=C1CC2(CC2O)C1 3.89187 0.908700 0.820840 2.0949 77.45 -0.2393 0.0080 0.2472 1401.6957 0.145358 -439.007754 -438.998759 -438.997815 -439.041913 33.931 -1701.582270 -1711.935541 -1722.011453 -1579.883802 22416 gdb_22417 CC(=NO)C12CC(C1)C2 3.51823 1.093390 0.968960 0.5051 83.89 -0.2380 0.0103 0.2482 1279.6363 0.170324 -403.065056 -403.056214 -403.055270 -403.099191 33.554 -1873.873023 -1886.100036 -1897.361940 -1739.044557 22417 gdb_22418 CC(=NO)C12CC(C1)O2 3.59130 1.124070 0.991580 1.5372 76.59 -0.2374 -0.0052 0.2323 1224.7141 0.145597 -438.977557 -438.968798 -438.967854 -439.011763 32.598 -1682.633381 -1693.134744 -1703.210656 -1560.964406 22418 gdb_22419 CC(=NO)C12CN(C1)C2 3.62579 1.078300 0.955960 1.8014 79.69 -0.2312 0.0009 0.2322 1269.4326 0.158738 -419.087705 -419.078954 -419.078010 -419.121901 32.697 -1739.481303 -1750.876239 -1761.545147 -1611.068489 22419 gdb_22420 CC12CC(C1)C(C2)=NO 3.42014 1.190070 1.032290 1.2356 83.28 -0.2344 0.0238 0.2582 1218.3968 0.171496 -403.108672 -403.100451 -403.099507 -403.141019 33.067 -1901.242456 -1913.859152 -1925.121056 -1765.292004 22420 gdb_22421 CC12CC(O1)C(C2)=NO 3.67406 1.187450 1.043770 1.7659 75.92 -0.2441 0.0110 0.2551 1178.0482 0.147038 -439.028796 -439.020705 -439.019761 -439.061134 31.874 -1714.786314 -1725.706853 -1735.782765 -1591.945152 22421 gdb_22422 ON=C1CC2(O)CC1C2 3.50314 1.194970 1.039660 1.0030 75.70 -0.2393 0.0183 0.2576 1163.9598 0.147952 -439.034033 -439.026111 -439.025167 -439.066118 31.880 -1718.072579 -1729.099167 -1739.175079 -1595.072657 22422 gdb_22423 CC12CC(=NO)C1(C)N2 2.80660 1.235350 0.998530 2.3818 81.54 -0.2212 0.0147 0.2359 1245.7719 0.157204 -419.131123 -419.121750 -419.120806 -419.164828 35.335 -1766.726489 -1777.731114 -1788.400022 -1638.005568 22423 gdb_22424 CC12CC(=NO)C1(C)O2 2.88009 1.235630 0.989510 1.9625 77.56 -0.2422 0.0054 0.2476 1233.6236 0.144305 -439.017976 -439.008650 -439.007706 -439.051708 34.755 -1707.996667 -1718.142232 -1728.218144 -1586.030253 22424 gdb_22425 CC12CC1(C)C(C2)=NO 2.71107 1.237620 1.008810 1.3850 84.99 -0.2233 0.0213 0.2446 1259.8026 0.168785 -403.093040 -403.083525 -403.082581 -403.126871 36.036 -1891.433235 -1903.237935 -1914.499839 -1756.414006 22425 gdb_22426 CC12CC1(O)C(C2)=NO 2.82212 1.232990 1.016090 1.2354 77.89 -0.2270 0.0155 0.2425 1216.1296 0.145081 -439.013527 -439.004267 -439.003322 -439.047141 34.865 -1705.204879 -1715.391860 -1725.467145 -1583.164419 22426 gdb_22427 CC12CC1(O)CC2=NO 2.79976 1.237910 1.010100 1.7581 77.58 -0.2273 0.0169 0.2442 1210.9721 0.145036 -439.014211 -439.004911 -439.003966 -439.047898 34.931 -1705.634095 -1715.795976 -1725.871261 -1583.639443 22427 gdb_22428 ON=C1CC2(O)CC12O 2.81504 1.253480 1.011140 2.1492 70.81 -0.2222 0.0124 0.2346 1169.9551 0.121254 -474.932337 -474.923293 -474.922349 -474.965780 33.793 -1517.924191 -1526.468981 -1535.358901 -1408.891364 22428 gdb_22429 ON=C1CC2CC(C1)O2 3.64063 1.249250 1.101750 1.4225 74.15 -0.2398 0.0075 0.2473 1118.7771 0.149112 -439.040010 -439.032537 -439.031592 -439.072026 29.847 -1721.823200 -1733.131540 -1743.206824 -1598.779980 22429 gdb_22430 ON=C1CC2CC(C2)C1 3.52228 1.227000 1.073350 0.8243 81.36 -0.2365 0.0117 0.2481 1173.5884 0.172876 -403.115199 -403.107375 -403.106431 -403.148310 31.394 -1905.338207 -1918.204024 -1929.465928 -1769.867172 22430 gdb_22431 ON=C1CC23CC(C2)C13 4.53073 1.134070 1.080350 0.8268 82.24 -0.2447 0.0034 0.2480 1153.2580 0.147779 -401.785405 -401.778021 -401.777077 -401.817114 29.989 -1698.732124 -1710.096939 -1720.172851 -1575.752283 22431 gdb_22432 ON=C1CC23CC(O2)C13 4.81041 1.153470 1.097770 1.9741 74.96 -0.2415 -0.0003 0.2413 1107.6328 0.122940 -437.705426 -437.698158 -437.697214 -437.737011 29.044 -1512.211349 -1521.871222 -1530.761142 -1402.268634 22432 gdb_22433 ON=C1CC23CN(C2)C13 4.66686 1.135410 1.076190 2.0320 78.89 -0.2185 -0.0128 0.2057 1134.9257 0.135807 -417.801008 -417.793664 -417.792720 -417.832720 29.457 -1559.918976 -1570.419711 -1579.902627 -1443.318391 22433 gdb_22434 CC(C#C)C(=NO)C#C 2.11358 1.324510 0.930980 0.3869 81.55 -0.2457 -0.0370 0.2087 1269.3304 0.119722 -400.636275 -400.626287 -400.625342 -400.671375 36.283 -1605.494327 -1613.448003 -1622.337296 -1498.013330 22434 gdb_22435 CC(C#N)C(=NO)C#C 2.13153 1.335430 0.928650 3.7797 76.54 -0.2598 -0.0525 0.2073 1244.3616 0.109506 -416.743629 -416.734014 -416.733070 -416.778601 34.120 -1524.255757 -1531.554314 -1539.851238 -1423.071813 22435 gdb_22436 CC(C=O)C(=NO)C#C 2.16483 1.260360 0.883860 2.3896 77.24 -0.2467 -0.0538 0.1930 1294.4714 0.119655 -437.816270 -437.806219 -437.805275 -437.852373 35.116 -1581.766956 -1589.680472 -1598.570392 -1474.659328 22436 gdb_22437 CN=C(C(=NO)C#C)N 2.65278 1.179740 0.821740 2.4743 81.94 -0.2318 -0.0512 0.1806 1348.9410 0.121346 -433.991723 -433.981804 -433.980859 -434.026440 35.932 -1530.990183 -1538.985903 -1547.875195 -1422.652637 22437 gdb_22438 C[NH+]=C(N)C(C=O)=N[O-] 2.98855 1.084020 0.800690 9.7874 79.34 -0.1752 -0.0471 0.1281 1364.5868 0.121103 -471.160960 -471.150899 -471.149955 -471.196308 34.732 -1500.512071 -1508.418057 -1517.307977 -1392.314459 22438 gdb_22439 CNC(=[NH2+])C(=N[O-])C#N 2.56630 1.223660 0.833590 9.3767 78.89 -0.1954 -0.0539 0.1415 1304.5133 0.111276 -450.098345 -450.088650 -450.087706 -450.133156 33.648 -1449.292276 -1456.539378 -1464.836302 -1347.391090 22439 gdb_22440 CNC(=O)C(=NO)C#C 2.73230 1.141070 0.809030 3.4558 75.48 -0.2472 -0.0623 0.1849 1352.3859 0.109734 -453.896115 -453.886216 -453.885272 -453.931728 34.227 -1483.266241 -1490.385958 -1498.682882 -1382.228507 22440 gdb_22441 CNC(=[NH2+])C(C=O)=N[O-] 2.98854 1.084020 0.800690 9.7874 79.34 -0.1752 -0.0471 0.1281 1364.5871 0.121103 -471.160959 -471.150899 -471.149955 -471.196308 34.732 -1500.511443 -1508.418057 -1517.307977 -1392.314459 22441 gdb_22442 CCC(=NO)C(=O)NC 2.57914 1.117930 0.792990 3.2076 77.72 -0.2454 -0.0360 0.2094 1452.0702 0.156863 -456.339621 -456.328934 -456.327990 -456.377337 37.056 -1760.885008 -1771.064459 -1781.733367 -1634.425002 22442 gdb_22443 CNC(=[NH2+])C(CO)=N[O-] 2.15170 1.251370 0.823180 6.7233 80.28 -0.1661 -0.0281 0.1380 1374.4423 0.146277 -472.353931 -472.343767 -472.342823 -472.389224 36.300 -1621.260490 -1630.878948 -1640.954860 -1499.657404 22443 gdb_22444 C[NH+]=C(N)C(CO)=N[O-] 2.15155 1.251460 0.823210 6.7235 80.28 -0.1661 -0.0280 0.1380 1374.4106 0.146276 -472.353932 -472.343768 -472.342824 -472.389221 36.302 -1621.261118 -1630.879576 -1640.955488 -1499.655521 22444 gdb_22445 CCC(=NO)C(C)C#C 2.12874 1.133020 0.923660 0.4539 84.13 -0.2473 0.0076 0.2549 1386.6245 0.167210 -403.081598 -403.070856 -403.069912 -403.117685 38.974 -1884.253277 -1895.288023 -1906.549927 -1750.649709 22445 gdb_22446 CCC(=NO)C(C)C#N 2.12855 1.145140 0.922080 3.7649 78.92 -0.2636 -0.0101 0.2535 1360.2011 0.156989 -419.189537 -419.179162 -419.178218 -419.225506 36.839 -1803.381800 -1813.757661 -1824.426569 -1676.081559 22446 gdb_22447 CCC(=NO)C(C)C=O 2.01079 1.151590 0.924830 2.1956 79.62 -0.2431 -0.0367 0.2065 1379.2755 0.167210 -440.261668 -440.250896 -440.249952 -440.298344 37.811 -1860.572970 -1871.588263 -1882.850167 -1727.082981 22447 gdb_22448 CC(CO)C(=NO)C#C 2.50217 1.039780 0.805450 1.0677 79.39 -0.2411 -0.0330 0.2081 1420.7918 0.143688 -439.004234 -438.993724 -438.992780 -439.039878 37.679 -1699.373438 -1708.776033 -1718.851945 -1578.606821 22448 gdb_22449 CCC(C)C(=NO)C#C 2.45605 1.032200 0.802970 0.2659 86.68 -0.2393 -0.0306 0.2088 1486.2515 0.167196 -403.082119 -403.071415 -403.070471 -403.118000 38.882 -1884.580209 -1895.638801 -1906.900705 -1750.847374 22449 gdb_22450 CCC(O)C(=NO)C#C 2.55202 1.042380 0.805240 1.2956 79.92 -0.2462 -0.0387 0.2075 1441.2090 0.143642 -439.006743 -438.996291 -438.995347 -439.042711 37.587 -1700.947858 -1710.386849 -1720.462761 -1580.384554 22450 gdb_22451 COC(C)C(=NO)C#C 1.98243 1.197670 1.082030 0.8164 79.64 -0.2454 -0.0383 0.2072 1274.4979 0.143124 -438.999261 -438.988714 -438.987769 -439.035207 37.263 -1696.252836 -1705.632213 -1715.707497 -1575.675727 22451 gdb_22452 C[NH2+]C(C)C(C=O)=N[O-] 2.77379 0.980740 0.832110 6.4218 80.21 -0.2345 -0.0763 0.1582 1436.6135 0.157412 -456.281099 -456.271121 -456.270177 -456.316289 35.330 -1724.161926 -1734.786281 -1745.455189 -1596.116832 22452 gdb_22453 CC(CO)C(CO)=NO 2.42410 1.025700 0.798760 2.5429 74.30 -0.2542 -0.0061 0.2481 1454.4165 0.168301 -477.368366 -477.357669 -477.356725 -477.404407 38.567 -1790.851073 -1801.912801 -1813.174705 -1656.706591 22453 gdb_22454 CCC(=NO)C(C)CO 1.69830 1.195820 0.892450 0.9030 81.75 -0.2411 0.0077 0.2488 1447.2291 0.191348 -441.444241 -441.432972 -441.432028 -441.481414 40.306 -1974.796551 -1987.277077 -1999.724973 -1828.247472 22454 gdb_22455 CCC(=NO)C(C)OC 1.97136 1.161420 0.854300 1.1247 82.11 -0.2401 0.0177 0.2578 1477.1279 0.190401 -441.441247 -441.429985 -441.429040 -441.477878 40.084 -1972.917789 -1985.402708 -1997.849977 -1826.028600 22455 gdb_22456 CCC(=NO)C(O)CO 2.07802 1.259650 0.859430 2.3207 74.35 -0.2491 -0.0098 0.2393 1371.6748 0.168584 -477.375729 -477.365203 -477.364259 -477.411468 38.291 -1795.471421 -1806.640454 -1817.902358 -1661.137432 22456 gdb_22457 CCC(C)C(CC)=NO 2.31399 0.944650 0.811370 0.5515 88.94 -0.2384 0.0173 0.2557 1596.4692 0.214700 -405.524972 -405.513520 -405.512576 -405.561778 41.556 -2161.789213 -2175.932638 -2189.566526 -2001.894900 22457 gdb_22458 CCC(C)C(CO)=NO 2.57022 0.931610 0.782110 1.4844 81.75 -0.2522 0.0012 0.2535 1561.8083 0.191646 -441.445874 -441.434945 -441.434000 -441.482050 39.831 -1975.821273 -1988.515153 -2000.962421 -1828.646567 22458 gdb_22459 CCC(O)C(CC)=NO 2.37173 0.946210 0.856710 1.7075 81.99 -0.2459 0.0079 0.2538 1515.9575 0.191077 -441.449855 -441.438652 -441.437708 -441.486271 40.406 -1978.319386 -1990.841328 -2003.289225 -1831.295283 22459 gdb_22460 C[NH2+]C(C)C(CO)=N[O-] 2.14694 1.251720 0.967730 8.5961 82.15 -0.1449 0.0102 0.1551 1320.0269 0.180821 -457.431408 -457.420905 -457.419961 -457.466872 37.942 -1818.139557 -1830.211575 -1842.066475 -1676.895438 22460 gdb_22461 C#CC#CC(=NO)C#C 2.56893 0.915640 0.675040 0.5360 94.77 -0.2384 -0.0757 0.1627 1531.3966 0.073555 -398.210974 -398.201866 -398.200922 -398.245286 32.646 -1339.299361 -1344.251035 -1350.768971 -1258.065811 22461 gdb_22462 C#CCCC(=NO)C#C 3.40288 0.784390 0.642430 0.6728 82.66 -0.2456 -0.0365 0.2090 1644.6355 0.120058 -400.639605 -400.629650 -400.628706 -400.675143 35.658 -1607.583932 -1615.558316 -1624.448236 -1500.377784 22462 gdb_22463 C#CC(=NO)CCC#N 3.41140 0.783840 0.642380 4.1040 77.51 -0.2574 -0.0484 0.2090 1610.5769 0.109880 -416.748022 -416.738458 -416.737514 -416.783369 33.486 -1527.012404 -1534.342964 -1542.639888 -1426.063776 22463 gdb_22464 C#CC(=NO)C#CC=O 2.37416 0.908840 0.657240 3.1008 83.29 -0.2565 -0.1006 0.1559 1554.2181 0.073455 -435.374715 -435.365378 -435.364434 -435.410598 31.394 -1305.372460 -1310.179806 -1316.697742 -1224.868703 22464 gdb_22465 [O-]N=C(CNC=[NH2+])C#N 3.34019 0.818490 0.672430 8.9570 78.85 -0.2292 -0.0571 0.1720 1570.2696 0.112054 -450.082145 -450.072787 -450.071843 -450.117221 32.260 -1439.126631 -1446.585203 -1454.882127 -1337.391734 22465 gdb_22466 ON=C(COC=N)C#C 3.23536 0.932490 0.754420 3.5859 75.49 -0.2541 -0.0462 0.2079 1435.1373 0.109371 -453.852134 -453.842562 -453.841617 -453.887632 33.331 -1455.667768 -1462.992680 -1471.288977 -1354.557870 22466 gdb_22467 C#CC(=NO)CCC=O 3.38182 0.734540 0.615630 2.7484 77.82 -0.2501 -0.0413 0.2088 1697.9085 0.119875 -437.816552 -437.806575 -437.805631 -437.852866 34.452 -1581.943914 -1589.903866 -1598.793786 -1474.968690 22467 gdb_22468 C#CC(=NO)CNC=O 3.11177 0.943560 0.776840 3.3806 74.47 -0.2479 -0.0452 0.2027 1405.0579 0.110126 -453.888135 -453.878556 -453.877612 -453.923829 33.386 -1478.258719 -1485.579239 -1493.876163 -1377.271813 22468 gdb_22469 [O-]N=C(CNC=[NH2+])C=O 3.82726 0.771520 0.657880 8.4779 78.21 -0.2252 -0.0653 0.1599 1617.1961 0.122432 -471.152078 -471.142497 -471.141553 -471.187432 33.049 -1494.938536 -1503.145726 -1512.035646 -1386.744689 22469 gdb_22470 CC#CCC(=NO)C#C 3.54900 0.773510 0.640090 0.2754 85.54 -0.2409 -0.0332 0.2077 1697.1478 0.119786 -400.646682 -400.636189 -400.635245 -400.684169 35.863 -1612.024813 -1619.661597 -1628.551517 -1506.041680 22470 gdb_22471 NC=[NH+]CC(=N[O-])C#N 3.33939 0.818430 0.672390 8.9533 78.85 -0.2292 -0.0572 0.1720 1570.3847 0.112059 -450.082139 -450.072784 -450.071840 -450.117213 32.257 -1439.122866 -1446.583320 -1454.880244 -1337.386714 22471 gdb_22472 NC=[NH+]CC(C=O)=N[O-] 3.82836 0.771660 0.657940 8.4782 78.21 -0.2252 -0.0653 0.1599 1616.9960 0.122453 -471.152062 -471.142488 -471.141544 -471.187384 33.044 -1494.928496 -1503.140079 -1512.029999 -1386.714569 22472 gdb_22473 CCC#CC(=NO)C#C 3.27929 0.733640 0.603990 0.9034 90.41 -0.2288 -0.0504 0.1783 1801.0594 0.120572 -400.647549 -400.637370 -400.636426 -400.684078 35.510 -1612.568863 -1620.402686 -1629.292606 -1505.984577 22473 gdb_22474 C#CC(=NO)C#CCO 3.37978 0.716970 0.593690 1.4626 83.19 -0.2315 -0.0532 0.1783 1758.2628 0.096795 -436.560839 -436.550807 -436.549863 -436.597453 34.274 -1421.824325 -1427.972658 -1435.676586 -1328.408315 22474 gdb_22475 CCC#CC(=NO)CC 3.05392 0.691850 0.591890 0.8533 92.43 -0.2241 -0.0207 0.2034 1938.2680 0.168146 -403.094534 -403.083575 -403.082630 -403.132451 38.125 -1892.370734 -1903.269310 -1914.530587 -1759.915506 22475 gdb_22476 CCC#CC(=NO)CO 3.66559 0.653960 0.575230 1.6500 85.76 -0.2358 -0.0348 0.2010 1930.8658 0.145024 -439.014688 -439.004252 -439.003308 -439.051661 36.503 -1705.933417 -1715.382448 -1725.458360 -1586.000760 22476 gdb_22477 CCC(=NO)C#CCO 3.17779 0.686590 0.589530 1.2894 85.17 -0.2272 -0.0241 0.2031 1861.6273 0.144357 -439.008628 -438.997812 -438.996868 -439.046822 36.899 -1702.130713 -1711.341290 -1721.417202 -1582.964244 22477 gdb_22478 CCC(=NO)C#CC#C 3.53248 0.717930 0.619360 0.8586 98.10 -0.2314 -0.0554 0.1759 1743.4127 0.120966 -400.659112 -400.649182 -400.648238 -400.694638 35.445 -1619.824750 -1627.814822 -1636.704742 -1512.611072 22478 gdb_22479 CCC(=NO)C#CC#N 3.15968 0.765960 0.621210 4.6064 88.06 -0.2631 -0.0819 0.1812 1699.4215 0.110654 -416.758196 -416.748636 -416.747692 -416.793508 33.153 -1533.396680 -1540.729750 -1549.026674 -1432.426089 22479 gdb_22480 CCC(=NO)C#CC=O 3.30121 0.708810 0.605600 3.7325 87.35 -0.2565 -0.0850 0.1715 1762.8440 0.121068 -437.824503 -437.814411 -437.813467 -437.861335 34.027 -1586.933238 -1594.821026 -1603.710946 -1480.283063 22480 gdb_22481 CCC(=NO)CC#CC 2.75848 0.752330 0.676390 0.7631 87.49 -0.2427 0.0106 0.2534 1766.7606 0.167553 -403.093186 -403.082017 -403.081073 -403.131528 38.432 -1891.524852 -1902.291651 -1913.553555 -1759.336316 22481 gdb_22482 NC=[NH+]CC(CO)=N[O-] 2.56293 1.287410 1.029670 9.0007 85.35 -0.1509 -0.0707 0.0801 1180.7531 0.146390 -472.294853 -472.285590 -472.284646 -472.328766 34.457 -1584.188514 -1594.372357 -1604.448269 -1461.719465 22482 gdb_22483 CCC(=NO)CCC#C 3.23156 0.732760 0.640440 0.7424 85.40 -0.2441 0.0065 0.2506 1757.0647 0.167736 -403.082515 -403.071844 -403.070900 -403.119002 38.271 -1884.828703 -1895.908002 -1907.169906 -1751.476138 22483 gdb_22484 CCC(=NO)CCC#N 3.22348 0.732200 0.639090 4.0912 80.15 -0.2582 -0.0073 0.2509 1724.3046 0.157525 -419.190735 -419.180440 -419.179496 -419.227084 36.130 -1804.133556 -1814.559618 -1825.228526 -1677.071768 22484 gdb_22485 C#CCCC(=NO)CO 3.80747 0.705360 0.630220 1.3489 78.06 -0.2578 -0.0098 0.2480 1725.2274 0.144630 -439.002682 -438.992517 -438.991573 -439.038525 36.560 -1698.399544 -1708.018630 -1718.094542 -1577.757801 22485 gdb_22486 C(CC(=NO)CO)C#N 3.51830 0.753570 0.669190 4.3837 72.59 -0.2708 -0.0239 0.2469 1614.3930 0.134399 -455.111326 -455.101499 -455.100555 -455.147237 34.455 -1617.970461 -1626.912464 -1636.395380 -1503.748762 22486 gdb_22487 CCC(=NO)CCC=O 3.12217 0.704090 0.612880 2.3316 80.35 -0.2457 -0.0253 0.2204 1802.5302 0.167596 -440.260040 -440.249332 -440.248388 -440.297407 37.072 -1859.551385 -1870.606839 -1881.868743 -1726.495005 22487 gdb_22488 CCC(=NO)CNC=O 3.03857 0.802920 0.670930 3.8364 76.76 -0.2470 -0.0018 0.2452 1658.1430 0.157305 -456.334972 -456.324579 -456.323634 -456.371812 36.198 -1757.967719 -1768.331657 -1778.999938 -1630.958014 22488 gdb_22489 CCC(COC=N)=NO 2.42854 0.983060 0.884360 2.9574 76.75 -0.2582 -0.0080 0.2502 1410.5336 0.157014 -456.299804 -456.289425 -456.288481 -456.336770 35.964 -1735.899482 -1746.272206 -1756.941114 -1608.968844 22489 gdb_22490 CCC(=NO)COC=O 2.53958 0.924860 0.826160 3.6463 72.63 -0.2638 -0.0141 0.2497 1447.0402 0.144781 -476.202822 -476.192635 -476.191691 -476.239721 34.958 -1687.313343 -1696.917995 -1706.993907 -1567.078226 22490 gdb_22491 C(CC(=NO)CO)C=O 3.63808 0.678240 0.601980 3.0832 73.14 -0.2552 -0.0302 0.2251 1772.4210 0.144502 -476.180052 -476.169864 -476.168920 -476.216645 35.380 -1673.024963 -1682.628988 -1692.704900 -1552.597828 22491 gdb_22492 OCC(CNC=[NH2+])=N[O-] 4.05115 0.975070 0.862410 0.6302 71.25 -0.2271 -0.0036 0.2235 1343.0004 0.148410 -472.347666 -472.338674 -472.337729 -472.381801 33.338 -1617.329146 -1627.683045 -1637.758329 -1494.999404 22492 gdb_22493 CCCCC(=NO)C#C 3.30843 0.695720 0.583060 0.3405 87.43 -0.2391 -0.0294 0.2097 1902.6058 0.167428 -403.083107 -403.072391 -403.071447 -403.119549 38.264 -1885.200188 -1896.251249 -1907.513153 -1751.819385 22493 gdb_22494 CCOCC(=NO)C#C 3.32270 0.769970 0.632520 1.1883 81.37 -0.2402 -0.0312 0.2090 1741.9292 0.143121 -438.995162 -438.984597 -438.983653 -439.031996 36.621 -1693.680676 -1703.048758 -1713.124670 -1573.660795 22494 gdb_22495 C[NH2+]CCC(=N[O-])C#N 2.91093 0.758720 0.648850 19.0204 84.35 -0.1196 -0.0406 0.0790 1715.6126 0.146710 -435.139327 -435.129078 -435.128134 -435.176286 34.701 -1623.270402 -1632.836149 -1642.912061 -1502.968769 22495 gdb_22496 COCCC(=NO)C#C 3.40458 0.726120 0.605240 0.7598 80.76 -0.2415 -0.0335 0.2081 1790.5857 0.143593 -438.995759 -438.985256 -438.984312 -439.032183 36.501 -1694.055299 -1703.462287 -1713.538199 -1573.778139 22496 gdb_22497 C#CC(=NO)CCCO 3.36919 0.692290 0.580440 1.5866 80.08 -0.2402 -0.0308 0.2094 1829.9639 0.143953 -439.002650 -438.992131 -438.991186 -439.039036 36.988 -1698.379464 -1707.776411 -1717.851696 -1578.078458 22497 gdb_22498 CC[NH2+]CC(C=O)=N[O-] 3.01402 0.830900 0.729540 6.8626 79.82 -0.2330 -0.0738 0.1593 1598.0032 0.157615 -456.283386 -456.273383 -456.272439 -456.319398 34.752 -1725.597039 -1736.205706 -1746.874614 -1598.067758 22498 gdb_22499 C[NH2+]CCC(C=O)=N[O-] 3.23665 0.869840 0.714100 7.5115 80.58 -0.2225 -0.0681 0.1544 1573.0006 0.158024 -456.283565 -456.273752 -456.272808 -456.318953 34.441 -1725.709363 -1736.437257 -1747.106165 -1597.788516 22499 gdb_22500 CCC(=NO)CCCO 3.05045 0.651450 0.582860 1.4604 82.73 -0.2397 0.0148 0.2545 1950.1151 0.191487 -441.446413 -441.435121 -441.434177 -441.484035 39.644 -1976.159500 -1988.625594 -2001.073490 -1829.892173 22500 gdb_22501 CCC(=NO)CCOC 3.09168 0.683560 0.605710 1.1500 83.36 -0.2424 0.0108 0.2532 1910.8283 0.191182 -441.439049 -441.427806 -441.426862 -441.476618 39.108 -1971.538524 -1984.035366 -1996.483262 -1825.237938 22501 gdb_22502 CCCCC(=NO)CC 3.06540 0.662650 0.579430 0.5222 89.30 -0.2391 0.0194 0.2585 2032.4054 0.214836 -405.526856 -405.515409 -405.514465 -405.564305 40.926 -2162.971440 -2177.118003 -2190.751891 -2003.480615 22502 gdb_22503 CCCCC(=NO)CO 3.43165 0.635800 0.579350 1.5181 82.85 -0.2536 -0.0005 0.2531 1986.3645 0.191951 -441.447408 -441.436451 -441.435507 -441.484401 39.165 -1976.783872 -1989.460181 -2001.908077 -1830.121841 22503 gdb_22504 CC[NH2+]CC(CO)=N[O-] 2.69781 0.873500 0.823410 9.2336 82.82 -0.1434 0.0130 0.1564 1533.9420 0.181595 -457.430588 -457.420291 -457.419347 -457.466619 36.944 -1817.624999 -1829.826284 -1841.681184 -1676.736678 22504 gdb_22505 CCC(=NO)COCC 2.53065 0.845600 0.745360 0.6572 82.65 -0.2486 0.0053 0.2539 1664.0833 0.191265 -441.443727 -441.432598 -441.431654 -441.481276 39.093 -1974.474011 -1987.042389 -1999.490285 -1828.160875 22505 gdb_22506 COCCC(=NO)CO 3.21134 0.713250 0.641930 0.7599 75.81 -0.2560 -0.0062 0.2497 1778.8657 0.168161 -477.360038 -477.349309 -477.348365 -477.397024 37.384 -1785.625178 -1796.666826 -1807.928730 -1652.073692 22506 gdb_22507 C(CC(=NO)CO)CO 2.53145 0.731650 0.575620 2.0642 75.30 -0.2397 0.0187 0.2584 1868.8840 0.167468 -477.365882 -477.354759 -477.353815 -477.403179 38.592 -1789.292340 -1800.086750 -1811.348654 -1655.936010 22507 gdb_22508 CC1(CCC1=NO)C#C 2.35370 1.209830 1.106300 0.8475 82.25 -0.2469 -0.0010 0.2459 1219.3873 0.144333 -401.863873 -401.854180 -401.853235 -401.899113 35.759 -1747.971500 -1757.887397 -1767.962682 -1627.207393 22508 gdb_22509 CC1(CCC1=NO)C#N 2.35219 1.232680 1.099840 4.1176 76.95 -0.2640 -0.0191 0.2449 1194.0855 0.134199 -417.971655 -417.962350 -417.961406 -418.006805 33.548 -1667.001504 -1676.271694 -1685.754610 -1552.558295 22509 gdb_22510 CC1(NCC1=NO)C#C 2.42639 1.201980 1.123500 0.8400 79.11 -0.2379 -0.0053 0.2326 1194.3620 0.133176 -417.902519 -417.893078 -417.892133 -417.936582 34.968 -1623.618042 -1632.802891 -1642.285179 -1508.492730 22510 gdb_22511 CC1(NCC1=NO)C#N 2.44285 1.206440 1.132600 3.0200 73.87 -0.2579 -0.0241 0.2337 1167.8353 0.122872 -434.008794 -433.999713 -433.998769 -434.042688 32.883 -1541.702389 -1550.223961 -1559.113881 -1432.848403 22511 gdb_22512 CC1(OCC1=NO)C#C 2.45522 1.224950 1.102320 1.2778 75.32 -0.2570 -0.0098 0.2472 1180.4421 0.120315 -437.781644 -437.772306 -437.771362 -437.815723 34.099 -1560.038830 -1568.399760 -1577.289680 -1451.661123 22512 gdb_22513 CC1(OCC1=NO)C#N 2.47229 1.227320 1.111570 4.1627 70.07 -0.2755 -0.0295 0.2460 1154.4597 0.110024 -453.886462 -453.877486 -453.876541 -453.920340 32.027 -1477.208897 -1484.907805 -1493.204101 -1375.082435 22513 gdb_22514 ON=C1CCC1(O)C#C 2.40732 1.224090 1.107100 0.8939 75.33 -0.2518 -0.0135 0.2383 1177.3212 0.120737 -437.787243 -437.777844 -437.776900 -437.821785 34.457 -1563.552253 -1571.874904 -1580.764824 -1455.465082 22514 gdb_22515 ON=C1CCC1(O)C#N 2.41749 1.235640 1.109160 3.6328 70.10 -0.2720 -0.0344 0.2376 1151.6937 0.110466 -453.892958 -453.883947 -453.883003 -453.927400 32.321 -1481.285195 -1488.962140 -1497.259064 -1379.512648 22515 gdb_22516 CC1(CCC1=NO)C=O 2.42459 1.155840 1.136310 2.2188 77.26 -0.2438 -0.0337 0.2102 1207.9405 0.144557 -439.045813 -439.036236 -439.035292 -439.080734 34.436 -1725.464635 -1735.452696 -1745.528608 -1604.244329 22516 gdb_22517 CC1(NCC1=NO)C=O 2.54621 1.181970 1.048260 2.4068 74.27 -0.2376 -0.0427 0.1949 1208.6505 0.133116 -455.082190 -455.072783 -455.071839 -455.116731 33.758 -1599.687358 -1608.892915 -1618.375831 -1484.605973 22517 gdb_22518 CC1(OCC1=NO)C=O 2.46392 1.239860 1.052560 2.5522 70.06 -0.2479 -0.0462 0.2017 1182.9640 0.120310 -474.962639 -474.953281 -474.952337 -474.997263 32.964 -1536.938968 -1545.286721 -1554.176641 -1428.647230 22518 gdb_22519 ON=C1CCC1(O)C=O 2.62544 1.190540 1.033660 2.4546 70.67 -0.2542 -0.0452 0.2090 1191.2186 0.121479 -474.972038 -474.963130 -474.962186 -475.006008 32.587 -1542.836926 -1551.467057 -1560.356977 -1434.134796 22519 gdb_22520 CC1(CO)CCC1=NO 2.04352 1.428360 1.059230 1.8762 78.99 -0.2482 -0.0017 0.2466 1223.9849 0.169116 -440.235161 -440.225440 -440.224496 -440.269638 36.350 -1843.939589 -1855.614394 -1866.876298 -1709.069707 22520 gdb_22521 CC1(CO)NCC1=NO 2.86286 1.040190 0.991680 0.9645 75.91 -0.2267 0.0027 0.2293 1291.8744 0.157341 -456.270967 -456.261144 -456.260200 -456.305561 36.112 -1717.804005 -1728.525624 -1739.194532 -1589.384916 22521 gdb_22522 CC1(CO)OCC1=NO 2.99166 1.041740 0.995990 1.9359 72.25 -0.2492 -0.0064 0.2428 1269.4886 0.144949 -476.155228 -476.145673 -476.144729 -476.189586 34.930 -1657.447679 -1667.448918 -1677.524830 -1535.618062 22522 gdb_22523 CCC1(C)CCC1=NO 2.05624 1.311450 1.044900 0.6933 86.01 -0.2406 0.0102 0.2508 1299.9855 0.191831 -404.308904 -404.298607 -404.297663 -404.344244 38.273 -2026.547218 -2039.638311 -2052.086207 -1879.103938 22523 gdb_22524 CCC1(C)NCC1=NO 2.79391 1.042420 0.970060 1.1235 82.99 -0.2282 0.0071 0.2353 1356.7295 0.180623 -420.348534 -420.338410 -420.337466 -420.383416 37.540 -1902.811228 -1915.121700 -1926.976600 -1761.457924 22524 gdb_22525 CCC1(C)OCC1=NO 2.89044 1.035190 0.984850 0.9902 79.43 -0.2449 0.0019 0.2468 1334.1502 0.167767 -440.231658 -440.221573 -440.220629 -440.266643 36.758 -1841.741425 -1853.187817 -1864.449721 -1707.190318 22525 gdb_22526 CCC1(O)CCC1=NO 2.18072 1.286480 1.061830 1.2433 79.16 -0.2477 -0.0012 0.2465 1253.5439 0.168177 -440.237053 -440.227003 -440.226059 -440.271876 37.140 -1845.126836 -1856.595191 -1867.857095 -1710.474072 22526 gdb_22527 COC1(C)CCC1=NO 2.19277 1.323160 1.086930 0.7034 79.50 -0.2438 -0.0004 0.2434 1233.4842 0.167759 -440.224656 -440.214573 -440.213629 -440.259973 36.754 -1837.347607 -1848.795254 -1860.057158 -1703.004833 22527 gdb_22528 OCC1(O)CCC1=NO 2.12899 1.434410 1.051960 1.7746 72.01 -0.2524 -0.0101 0.2423 1184.1238 0.145840 -476.162906 -476.153611 -476.152667 -476.197276 34.670 -1662.265693 -1672.430084 -1682.505996 -1540.443606 22528 gdb_22529 CC1(CC1)C(=NO)C#C 1.93715 1.595600 1.118580 0.6405 82.96 -0.2376 -0.0327 0.2049 1163.2653 0.144487 -401.860136 -401.850570 -401.849626 -401.894343 35.984 -1745.626499 -1755.622090 -1765.698002 -1624.214175 22529 gdb_22530 CC1(CN1)C(=NO)C#C 1.97215 1.598580 1.123330 1.8132 79.53 -0.2387 -0.0347 0.2040 1142.4840 0.133165 -417.898931 -417.889523 -417.888578 -417.932926 35.088 -1621.366539 -1630.572096 -1640.054385 -1506.198558 22530 gdb_22531 CC1(CC1)C(=NO)CO 2.13607 1.312280 1.027090 2.1301 77.74 -0.2495 0.0024 0.2519 1260.1305 0.168285 -440.226581 -440.216456 -440.215512 -440.261570 37.349 -1838.555562 -1849.976853 -1861.238757 -1704.006965 22531 gdb_22532 CCC(=NO)C1(CC1)C 2.23761 1.201650 1.042360 0.4940 85.31 -0.2365 0.0127 0.2492 1320.0112 0.192030 -404.304525 -404.294159 -404.293215 -404.340057 38.688 -2023.799356 -2036.847151 -2049.295047 -1876.476558 22532 gdb_22533 CCC(=NO)C1(C)CN1 1.81251 1.552820 1.097630 1.5032 81.81 -0.2320 0.0053 0.2374 1236.4579 0.180886 -420.343204 -420.333050 -420.332106 -420.378477 37.681 -1899.466605 -1911.758252 -1923.613152 -1758.358657 22533 gdb_22534 CCC(=NO)C1(C)CO1 1.84552 1.543050 1.125050 1.9588 77.88 -0.2480 -0.0001 0.2479 1210.8326 0.167674 -440.224571 -440.214454 -440.213510 -440.259504 37.129 -1837.294269 -1848.720580 -1859.982484 -1702.710531 22534 gdb_22535 CCC(=NO)C1(CC1)O 2.14806 1.372690 0.985270 1.1944 78.15 -0.2406 0.0040 0.2446 1280.4376 0.168509 -440.230337 -440.220572 -440.219628 -440.264855 37.100 -1840.912486 -1852.559680 -1863.821584 -1706.068332 22535 gdb_22536 CC(=NO)C(C#C)C#C 2.03963 1.333040 0.891060 0.7333 79.45 -0.2517 0.0019 0.2536 1294.3411 0.118958 -400.629951 -400.619651 -400.618707 -400.665933 36.626 -1601.525960 -1609.283854 -1618.173774 -1494.598426 22536 gdb_22537 CC(=NO)C(C=O)C#C 1.99521 1.301950 0.871180 2.7389 75.33 -0.2505 -0.0275 0.2229 1307.7261 0.119126 -437.814720 -437.804422 -437.803477 -437.851906 35.393 -1580.794317 -1588.552839 -1597.442131 -1474.366281 22537 gdb_22538 CC(=NO)C(C=O)C=O 2.04998 1.272590 0.893020 3.1735 70.13 -0.2504 -0.0459 0.2046 1285.2142 0.119290 -474.994766 -474.984624 -474.983680 -475.031256 34.166 -1557.098950 -1564.954735 -1573.844655 -1449.978144 22538 gdb_22539 CC(=NO)C(CO)C#C 2.35285 1.084750 0.821160 1.6393 77.15 -0.2530 0.0019 0.2549 1402.2270 0.143451 -439.005620 -438.994999 -438.994055 -439.041984 37.669 -1700.243166 -1709.576107 -1719.652019 -1579.928355 22539 gdb_22540 CC(=NO)C(CO)C#N 2.36953 1.085490 0.825430 3.0758 72.03 -0.2686 -0.0150 0.2535 1378.0368 0.133069 -455.112568 -455.102226 -455.101282 -455.149151 35.670 -1618.749827 -1627.368663 -1636.851579 -1504.949815 22540 gdb_22541 CCC(C#C)C(C)=NO 2.25780 1.091700 0.820340 0.3544 84.44 -0.2465 0.0088 0.2553 1460.1627 0.166533 -403.082964 -403.071951 -403.071006 -403.119755 39.230 -1885.110455 -1895.975145 -1907.236422 -1751.948652 22541 gdb_22542 CCC(C#N)C(C)=NO 2.30248 1.092300 0.820890 3.6281 79.23 -0.2628 -0.0089 0.2539 1435.2629 0.156300 -419.191063 -419.180415 -419.179470 -419.227653 37.105 -1804.339379 -1814.543930 -1825.212210 -1677.428821 22542 gdb_22543 C[NH2+]C(C#C)C(C)=N[O-] 1.44814 0.923790 0.582090 2.2365 94.47 -0.2174 -0.1024 0.1150 1909.9946 0.152058 -419.098429 -419.085942 -419.084998 -419.138715 40.823 -1746.210710 -1755.261272 -1765.930180 -1621.619425 22543 gdb_22544 CC(=NO)C(CO)C=O 2.17847 1.109820 0.823400 2.5706 72.72 -0.2448 -0.0366 0.2082 1394.9673 0.143488 -476.183570 -476.172959 -476.172014 -476.220207 36.619 -1675.232539 -1684.571128 -1694.646413 -1554.833015 22544 gdb_22545 CCC(C=O)C(C)=NO 2.12489 1.104290 0.822860 2.1830 80.10 -0.2424 -0.0365 0.2059 1454.1265 0.166678 -440.262447 -440.251522 -440.250578 -440.299375 38.022 -1861.061800 -1871.981084 -1883.242988 -1727.729942 22545 gdb_22546 CNC(C=O)C(C)=NO 2.16390 1.088810 0.882260 1.7992 76.77 -0.2315 -0.0379 0.1935 1389.4604 0.155520 -456.301910 -456.291208 -456.290264 -456.338623 37.026 -1737.221016 -1747.391054 -1758.059962 -1610.131618 22546 gdb_22547 CC(=NO)C(CO)CO 2.63603 0.952350 0.769640 2.7096 74.94 -0.2418 0.0086 0.2504 1492.5311 0.168204 -477.373858 -477.363139 -477.362195 -477.410002 38.419 -1794.297352 -1805.345276 -1816.607180 -1660.217504 22547 gdb_22548 CCC(CC)C(=NO)C 1.92000 1.091860 0.814920 0.5735 89.03 -0.2386 0.0176 0.2562 1559.1457 0.214119 -405.525464 -405.513794 -405.512850 -405.562832 41.791 -2162.097947 -2176.104576 -2189.738464 -2002.556294 22548 gdb_22549 CCC(CO)C(C)=NO 1.96536 1.086220 0.822740 1.4720 81.72 -0.2419 0.0132 0.2552 1497.2551 0.190636 -441.447603 -441.436105 -441.435161 -441.485042 40.505 -1976.906236 -1989.243063 -2001.690959 -1830.524074 22549 gdb_22550 CCC(OC)C(C)=NO 2.20579 1.021330 0.859000 0.5017 82.76 -0.2462 0.0085 0.2547 1490.8498 0.190238 -441.445292 -441.433852 -441.432908 -441.482380 40.130 -1975.456063 -1987.829285 -2000.277181 -1828.853645 22550 gdb_22551 COC(CO)C(C)=NO 2.28509 1.016010 0.859270 2.1779 75.52 -0.2484 -0.0015 0.2469 1432.2534 0.167357 -477.368097 -477.357139 -477.356195 -477.404696 38.399 -1790.682273 -1801.580222 -1812.842126 -1656.887941 22551 gdb_22552 CC(=NO)C1(CC1)C#C 2.57577 1.234690 0.961790 0.4984 82.37 -0.2332 0.0045 0.2377 1256.9179 0.143990 -401.864919 -401.855010 -401.854066 -401.900290 36.387 -1748.627875 -1758.408230 -1768.484142 -1627.945971 22552 gdb_22553 CC(=NO)C1(CC1)C#N 2.60962 1.249330 0.954850 3.7291 76.89 -0.2529 -0.0105 0.2424 1231.3379 0.133798 -417.972653 -417.963066 -417.962122 -418.008267 34.227 -1667.627758 -1676.720991 -1686.203907 -1553.475713 22553 gdb_22554 CC(=NO)C1(CN1)C#C 2.58983 1.246720 0.968280 1.5664 78.97 -0.2377 -0.0120 0.2257 1232.4390 0.132764 -417.901826 -417.892069 -417.891125 -417.937350 35.348 -1623.183178 -1632.169734 -1641.652650 -1508.974657 22554 gdb_22555 CC(=NO)C1(CC1)C=O 2.27438 1.333580 1.011470 2.7507 76.85 -0.2419 -0.0207 0.2211 1220.2837 0.144482 -439.047587 -439.037900 -439.036956 -439.082705 34.910 -1726.577836 -1736.496871 -1746.572783 -1605.481149 22555 gdb_22556 CC(=NO)C1(CN1)C=O 2.30363 1.338610 1.013360 2.7076 73.03 -0.2506 -0.0295 0.2211 1198.3019 0.133243 -455.084936 -455.075393 -455.074449 -455.119919 34.021 -1601.410498 -1610.530714 -1620.013630 -1486.606472 22556 gdb_22557 CC(=NO)C1(CC1)CO 2.11615 1.425490 0.952180 2.0657 79.29 -0.2394 0.0040 0.2434 1270.0822 0.169118 -440.232408 -440.222597 -440.221652 -440.267019 36.840 -1842.212057 -1853.830386 -1865.091662 -1707.426261 22557 gdb_22558 CC(=NO)C1(CO)CN1 2.58049 1.211160 0.930060 1.9260 75.13 -0.2409 -0.0032 0.2377 1277.6788 0.157937 -456.272154 -456.262428 -456.261484 -456.307169 35.855 -1718.548858 -1729.331345 -1740.000253 -1590.393950 22558 gdb_22559 CCC1(CC1)C(=NO)C 2.11253 1.216000 1.046390 0.5641 85.46 -0.2354 0.0152 0.2507 1320.3424 0.191401 -404.306852 -404.296265 -404.295321 -404.342789 38.911 -2025.259570 -2038.168685 -2050.616581 -1878.190913 22559 gdb_22560 CCC1(CN1)C(C)=NO 2.12877 1.356710 0.958850 1.3140 82.47 -0.2315 0.0114 0.2429 1306.1255 0.180604 -420.349436 -420.339245 -420.338301 -420.384486 37.810 -1903.377242 -1915.645670 -1927.500570 -1762.129358 22560 gdb_22561 CCC1(CO1)C(C)=NO 2.94187 0.998750 0.940770 1.3568 78.38 -0.2509 0.0040 0.2550 1371.9938 0.167448 -440.229587 -440.219191 -440.218247 -440.265653 37.257 -1840.441854 -1851.693090 -1862.954994 -1706.569084 22561 gdb_22562 CC(=NO)C1(CC1)OC 2.33039 1.240370 1.043660 0.6713 78.95 -0.2365 0.0068 0.2432 1260.9364 0.167356 -440.222468 -440.212150 -440.211206 -440.258059 37.357 -1835.974617 -1847.274799 -1858.536703 -1701.803780 22562 gdb_22563 CC1C(C)C(=NO)C1C 2.05700 1.458600 0.986060 0.8440 85.68 -0.2382 0.0109 0.2491 1292.2048 0.192020 -404.308240 -404.297952 -404.297008 -404.343207 38.469 -2026.130552 -2039.227292 -2051.675188 -1878.453212 22563 gdb_22564 CC1C(C)C(=NO)C1O 2.12825 1.511260 1.038410 1.0154 78.21 -0.2501 -0.0020 0.2480 1212.9538 0.168609 -440.235000 -440.225059 -440.224115 -440.269469 37.044 -1843.838560 -1855.375313 -1866.637217 -1708.963658 22564 gdb_22565 CC1C(O)C(=NO)C1O 2.16498 1.531730 1.063240 1.1585 70.96 -0.2597 -0.0154 0.2443 1153.2052 0.145132 -476.158515 -476.148788 -476.147844 -476.192879 35.785 -1659.510301 -1669.403608 -1679.479520 -1537.684449 22565 gdb_22566 CC1C(O)C(C)C1=NO 2.15303 1.457610 0.994980 1.5936 78.97 -0.2408 0.0075 0.2483 1241.0750 0.168327 -440.234592 -440.224469 -440.223525 -440.269687 37.246 -1843.582536 -1855.005083 -1866.266987 -1709.100455 22566 gdb_22567 CC1C(O)C(O)C1=NO 2.20464 1.550950 1.069630 1.7422 71.18 -0.2592 -0.0112 0.2480 1148.6410 0.145678 -476.163256 -476.153933 -476.152989 -476.197091 35.015 -1662.485322 -1672.632142 -1682.708054 -1540.327517 22567 gdb_22568 CC1N(C)C(C)C1=NO 2.46559 1.296360 1.003990 0.9852 82.86 -0.2051 0.0063 0.2114 1270.0338 0.179718 -420.341555 -420.331199 -420.330254 -420.376437 37.926 -1898.431843 -1910.596733 -1922.451005 -1757.078538 22568 gdb_22569 ON=C1C(O)C(O)C1O 2.69140 1.309080 1.046180 3.4449 64.71 -0.2512 -0.0297 0.2215 1136.4695 0.121284 -512.078779 -512.069097 -512.068153 -512.113889 34.562 -1473.142011 -1481.285823 -1490.175743 -1364.899218 22569 gdb_22570 ON=C1COC(=N)C=C1 4.53228 1.062630 0.884230 2.6575 79.41 -0.2450 -0.0707 0.1744 1235.4138 0.113722 -453.922667 -453.914948 -453.914004 -453.955103 29.091 -1499.927860 -1508.415547 -1516.712471 -1396.896530 22570 gdb_22571 C1CC(=O)C=CC1=NO 4.22573 1.037320 0.858810 2.9016 80.16 -0.2465 -0.0793 0.1672 1272.6593 0.125001 -437.885983 -437.878103 -437.877158 -437.918598 29.965 -1625.512491 -1634.788329 -1643.677622 -1516.216111 22571 gdb_22572 C1C(=NO)C=CC(=O)N1 4.45041 1.046380 0.866150 3.4820 75.70 -0.2445 -0.0708 0.1737 1246.5611 0.114058 -453.948646 -453.940802 -453.939858 -453.981232 29.432 -1516.229916 -1524.639165 -1532.936089 -1413.292713 22572 gdb_22573 C1C(=NO)C=CC(=O)O1 4.50231 1.061910 0.886080 4.4038 72.34 -0.2600 -0.0839 0.1762 1213.2591 0.101397 -473.820586 -473.812975 -473.812030 -473.853016 28.216 -1448.142052 -1455.808957 -1463.512258 -1351.844521 22573 gdb_22574 ON=C1CCC(=N)OC1 4.15988 1.051540 0.877090 2.5600 73.77 -0.2544 -0.0049 0.2496 1272.6372 0.136636 -455.121806 -455.113557 -455.112613 -455.155034 31.040 -1624.546755 -1634.478967 -1643.961883 -1508.641450 22574 gdb_22575 ON=C1COC(=N)OC1 4.34857 1.080190 0.916500 3.7486 67.03 -0.2583 -0.0190 0.2393 1207.7482 0.112778 -491.045276 -491.037332 -491.036388 -491.078300 29.325 -1440.190258 -1448.536128 -1456.833052 -1337.271880 22575 gdb_22576 C1CC(=O)CCC1=NO 3.71586 1.048520 0.874790 2.2626 75.97 -0.2420 -0.0202 0.2218 1290.9323 0.148099 -439.084166 -439.075748 -439.074803 -439.117577 31.853 -1749.531488 -1760.246831 -1770.322116 -1627.363643 22576 gdb_22577 C1CC(=O)NCC1=NO 4.07779 1.031050 0.860160 3.2133 72.48 -0.2425 -0.0038 0.2387 1285.0655 0.137205 -455.151994 -455.143694 -455.142749 -455.185289 31.175 -1643.489997 -1653.390206 -1662.872495 -1527.626735 22577 gdb_22578 C1CC(=O)OCC1=NO 4.17846 1.048310 0.874440 3.7615 68.57 -0.2626 -0.0106 0.2519 1253.0381 0.124320 -475.022592 -475.014447 -475.013503 -475.055844 30.172 -1574.560016 -1583.668936 -1592.558856 -1465.407335 22578 gdb_22579 C1C(=NO)CNC(=O)N1 4.28810 1.044360 0.875320 3.3203 68.75 -0.2427 -0.0060 0.2368 1251.3880 0.126324 -471.208538 -471.200396 -471.199452 -471.241551 30.474 -1530.367694 -1539.477870 -1548.367790 -1420.704849 22579 gdb_22580 C1C(=NO)COC(=O)N1 4.39499 1.056910 0.884730 4.2674 65.20 -0.2606 -0.0137 0.2469 1225.5833 0.113415 -491.079937 -491.071898 -491.070954 -491.113081 29.480 -1461.940348 -1470.226604 -1478.523528 -1359.097270 22580 gdb_22581 C1C(=NO)COC(=O)O1 4.39957 1.074840 0.910320 4.8482 61.86 -0.2772 -0.0260 0.2512 1190.7688 0.100687 -510.951351 -510.943527 -510.942583 -510.984351 28.294 -1393.522414 -1401.055032 -1408.758960 -1297.326539 22581 gdb_22582 CC1=CCC(=NO)CC1 3.82837 0.988140 0.835030 0.8240 85.60 -0.2329 0.0150 0.2480 1405.9142 0.170997 -403.138727 -403.129775 -403.128831 -403.172388 34.259 -1920.102239 -1932.260226 -1943.522130 -1784.976333 22582 gdb_22583 CC1=NCC(=NO)CO1 3.96412 1.061430 0.889890 1.4435 74.43 -0.2445 -0.0063 0.2382 1289.8252 0.135462 -455.120828 -455.112033 -455.111089 -455.154810 31.907 -1623.933051 -1633.522644 -1643.005560 -1508.500888 22583 gdb_22584 C1C(=NO)COC(=N1)N 4.04270 1.077020 0.896190 1.5654 70.68 -0.2266 -0.0040 0.2226 1246.9780 0.125192 -471.177686 -471.169231 -471.168286 -471.211158 31.401 -1511.007787 -1519.921552 -1528.810844 -1401.632968 22584 gdb_22585 CC1CCC(C=C1)=NO 3.85784 0.989380 0.835240 1.2160 88.48 -0.2217 -0.0281 0.1936 1403.6421 0.171742 -403.139037 -403.130321 -403.129377 -403.172252 33.874 -1920.296767 -1932.602846 -1943.864750 -1784.890992 22585 gdb_22586 CC1OCC(C=C1)=NO 4.06124 1.023160 0.871720 1.3983 81.69 -0.2307 -0.0357 0.1949 1328.8711 0.147414 -439.055323 -439.046810 -439.045866 -439.088440 32.442 -1731.432245 -1742.087976 -1752.163888 -1609.079913 22586 gdb_22587 ON=C1CCC(O)C=C1 3.99211 0.987500 0.832690 1.5540 80.76 -0.2270 -0.0341 0.1929 1348.1039 0.148065 -439.061004 -439.052479 -439.051534 -439.094096 32.768 -1734.997124 -1745.645324 -1755.720609 -1612.629104 22587 gdb_22588 CC1CCC(CC1)=NO 3.50838 0.977610 0.832470 0.9052 86.31 -0.2370 0.0150 0.2520 1441.6607 0.195163 -404.342142 -404.333041 -404.332097 -404.375738 35.551 -2047.404362 -2061.245956 -2073.693852 -1898.866707 22588 gdb_22589 CC1CCC(CO1)=NO 3.69022 1.017720 0.852540 1.1989 79.77 -0.2444 0.0056 0.2500 1376.5315 0.170924 -440.259339 -440.250423 -440.249479 -440.292813 34.154 -1859.111502 -1871.291451 -1882.553355 -1723.612228 22589 gdb_22590 CC1OCC(CO1)=NO 4.02292 1.038630 0.873550 1.3116 72.52 -0.2532 -0.0037 0.2496 1314.3328 0.146974 -476.182549 -476.173899 -476.172955 -476.215846 32.509 -1674.591853 -1685.160987 -1695.236899 -1552.096448 22590 gdb_22591 ON=C1CCC(O)CC1 3.58204 0.980630 0.833060 1.3651 78.96 -0.2411 0.0106 0.2517 1381.8525 0.171670 -440.266328 -440.257482 -440.256538 -440.299717 34.340 -1863.497162 -1875.721037 -1886.982941 -1727.944550 22591 gdb_22592 CC12CC(C1O)C2=NO 2.82176 1.244800 1.047360 1.2933 76.99 -0.2348 0.0291 0.2639 1190.1114 0.145971 -438.985176 -438.976251 -438.975307 -439.018367 33.982 -1687.414372 -1697.811568 -1707.887480 -1565.108475 22592 gdb_22593 CC12NC(C1O)C2=NO 2.92443 1.240070 1.039160 1.4792 73.89 -0.2380 0.0109 0.2489 1174.3489 0.134912 -455.024459 -455.015878 -455.014934 -455.057416 32.732 -1563.460636 -1573.184516 -1582.667432 -1447.385277 22593 gdb_22594 CC12OC(C1O)C2=NO 2.98153 1.239470 1.042370 0.9176 70.13 -0.2534 -0.0030 0.2504 1159.4061 0.121582 -474.898104 -474.889532 -474.888588 -474.931110 32.368 -1496.442675 -1505.283649 -1514.173569 -1387.135627 22594 gdb_22595 CC1C2CC1(C)C2=NO 2.70204 1.233450 1.039790 1.4856 84.46 -0.2318 0.0384 0.2702 1249.1519 0.169341 -403.057612 -403.048313 -403.047369 -403.091224 35.351 -1869.201846 -1881.142088 -1892.403992 -1734.045193 22595 gdb_22596 CC1C2CC1(O)C2=NO 2.82270 1.226950 1.046650 0.7410 77.06 -0.2382 0.0311 0.2693 1204.2793 0.145692 -438.983265 -438.974178 -438.973234 -439.016816 34.192 -1686.215202 -1696.510742 -1706.586654 -1564.135208 22596 gdb_22597 CC1C2NC1(C)C2=NO 2.85515 1.224790 1.029370 0.5521 81.43 -0.2275 0.0263 0.2539 1232.8909 0.157970 -419.094943 -419.085802 -419.084858 -419.128380 34.585 -1744.023214 -1755.173421 -1765.842329 -1615.134120 22597 gdb_22598 CC1C2OC1(C)C2=NO 2.91239 1.225030 1.032390 1.7013 77.49 -0.2415 0.0147 0.2562 1217.1711 0.144656 -438.970288 -438.961178 -438.960234 -439.003737 34.207 -1678.072018 -1688.353125 -1698.429037 -1555.928018 22598 gdb_22599 CN1C2CC1(C)C2=NO 2.33648 1.375670 1.285580 0.4596 81.00 -0.2253 0.0269 0.2522 1128.6677 0.157159 -419.088003 -419.078854 -419.077909 -419.121406 34.658 -1739.668301 -1750.813488 -1761.481769 -1610.757872 22599 gdb_22600 ON=C1C2CC1(O)C2O 2.30670 1.398080 1.263970 0.5313 68.95 -0.2482 0.0181 0.2663 1074.0900 0.122406 -474.913586 -474.905021 -474.904077 -474.946537 32.601 -1506.157769 -1515.003136 -1523.893056 -1396.816209 22600 gdb_22601 CC12CC1C(=NO)C2O 3.01706 1.253800 1.072840 0.8442 76.86 -0.2350 0.0057 0.2407 1174.5886 0.145792 -439.014196 -439.005144 -439.004200 -439.047622 34.243 -1705.624683 -1715.942186 -1726.018098 -1583.466251 22601 gdb_22602 CC12NC1C(=NO)C2O 3.02778 1.224900 1.061190 2.9666 74.00 -0.2322 -0.0006 0.2316 1173.1602 0.134517 -455.050021 -455.041220 -455.040276 -455.083317 33.211 -1579.501021 -1589.086849 -1598.569765 -1463.638387 22602 gdb_22603 CC12OC1C(=NO)C2O 3.12418 1.228840 1.053460 1.9396 70.05 -0.2458 -0.0113 0.2345 1157.1853 0.121665 -474.932857 -474.924106 -474.923162 -474.966177 32.570 -1518.250495 -1526.979146 -1535.869066 -1409.140485 22603 gdb_22604 CC1C(=NO)C2CC12C 2.82008 1.230810 1.049910 1.3833 84.01 -0.2266 0.0166 0.2431 1233.8397 0.169173 -403.088582 -403.079221 -403.078277 -403.122213 35.674 -1888.635800 -1900.537136 -1911.799040 -1753.491069 22604 gdb_22605 CC1C(=NO)C2CC12O 2.90100 1.240060 1.045920 1.9154 76.49 -0.2301 0.0127 0.2428 1184.0531 0.145342 -439.009866 -439.000712 -438.999767 -439.043342 34.625 -1702.907569 -1713.161066 -1723.236350 -1580.780512 22605 gdb_22606 CC1C(=NO)C2NC12C 2.92607 1.226830 1.047440 2.2341 80.71 -0.2259 0.0099 0.2358 1215.7420 0.157594 -419.125577 -419.116342 -419.115398 -419.159143 34.923 -1763.246324 -1774.337546 -1785.006454 -1634.438179 22606 gdb_22607 CC1C(=NO)C2OC12C 3.01493 1.229590 1.043060 1.9263 76.59 -0.2457 0.0003 0.2459 1198.2585 0.144831 -439.010260 -439.001107 -439.000163 -439.043826 34.199 -1703.154807 -1713.408932 -1723.484844 -1581.084227 22607 gdb_22608 ON=C1C2CC2(O)C1O 3.10258 1.269600 1.071410 1.6465 69.61 -0.2322 0.0022 0.2344 1121.0254 0.122253 -474.936118 -474.927499 -474.926555 -474.969057 32.897 -1520.296802 -1529.108284 -1537.998204 -1410.947711 22608 gdb_22609 CC12CC1C(O)C2=NO 2.35884 1.559920 1.052680 1.0437 76.36 -0.2349 0.0064 0.2412 1152.4673 0.145762 -439.014146 -439.005028 -439.004084 -439.047684 34.283 -1705.593307 -1715.869395 -1725.945307 -1583.505156 22609 gdb_22610 CC12NC1C(O)C2=NO 2.24896 1.608180 1.040820 3.0763 73.24 -0.2328 0.0014 0.2342 1142.9001 0.134597 -455.050058 -455.041259 -455.040315 -455.083335 33.173 -1579.524239 -1589.111322 -1598.594238 -1463.649682 22610 gdb_22611 CC12OC1C(O)C2=NO 2.28383 1.604680 1.043490 2.1393 69.37 -0.2460 -0.0095 0.2365 1125.7721 0.121685 -474.933006 -474.924249 -474.923304 -474.966329 32.554 -1518.343994 -1527.068879 -1535.958172 -1409.235867 22611 gdb_22612 CC1C2CC2(C)C1=NO 2.23009 1.558960 1.027930 1.0613 83.68 -0.2272 0.0173 0.2445 1212.2181 0.169170 -403.088719 -403.079283 -403.078339 -403.122463 35.697 -1888.721769 -1900.576041 -1911.837945 -1753.647947 22612 gdb_22613 CC1C2CC2(O)C1=NO 2.23793 1.594990 1.031720 1.2563 76.78 -0.2225 0.0086 0.2311 1161.1074 0.145764 -439.010930 -439.001924 -439.000979 -439.044273 34.314 -1703.575238 -1713.921607 -1723.996891 -1581.364723 22613 gdb_22614 CC1C2NC2(C)C1=NO 2.25959 1.569000 1.030630 2.0497 80.27 -0.2265 0.0119 0.2384 1191.5308 0.157638 -419.125861 -419.116577 -419.115633 -419.159487 34.929 -1763.424537 -1774.485010 -1785.153918 -1634.654042 22614 gdb_22615 CC1C2OC2(C)C1=NO 2.28959 1.570920 1.033810 1.7072 76.24 -0.2469 0.0021 0.2490 1173.0001 0.144832 -439.010832 -439.001633 -439.000688 -439.044454 34.214 -1703.513743 -1713.739002 -1723.814286 -1581.478302 22615 gdb_22616 CC1N2CC2(C)C1=NO 2.24849 1.593010 1.039840 0.8594 80.29 -0.2269 0.0053 0.2321 1183.5361 0.157426 -419.127915 -419.118601 -419.117657 -419.161592 34.883 -1764.713440 -1775.755089 -1786.423997 -1635.974949 22616 gdb_22617 ON=C1C(O)C2CC12O 2.41899 1.555870 1.058810 1.0343 69.06 -0.2379 0.0006 0.2385 1104.1183 0.122058 -474.933645 -474.924826 -474.923882 -474.966887 33.095 -1518.744972 -1527.430952 -1536.320872 -1409.586017 22617 gdb_22618 CC12CC(C=C1)C2=NO 2.54571 1.538250 1.222990 0.9327 80.50 -0.2313 0.0046 0.2360 1081.7329 0.146917 -401.871159 -401.862946 -401.862001 -401.903562 32.265 -1752.543531 -1763.388141 -1773.463426 -1629.999181 22618 gdb_22619 CC12NC(C=C1)C2=NO 2.62217 1.534410 1.220760 0.4670 77.04 -0.2275 -0.0022 0.2253 1063.0573 0.135492 -417.907030 -417.898910 -417.897966 -417.939401 31.558 -1626.448735 -1636.462523 -1645.945439 -1510.261678 22619 gdb_22620 CC12OC(C=C1)C2=NO 2.67170 1.531600 1.229540 1.4579 72.99 -0.2346 -0.0117 0.2228 1046.8571 0.122501 -437.787765 -437.779701 -437.778756 -437.820142 31.023 -1563.879812 -1573.040189 -1581.929481 -1454.434085 22620 gdb_22621 ON=C1C2CC1(O)C=C2 2.62862 1.536140 1.230750 1.0166 73.11 -0.2378 0.0010 0.2388 1035.9523 0.123392 -437.796193 -437.788316 -437.787372 -437.828324 30.978 -1569.168458 -1578.446179 -1587.336099 -1459.568364 22621 gdb_22622 CC12CC(CC1)C2=NO 2.40034 1.515520 1.188230 1.0692 82.85 -0.2374 0.0255 0.2629 1132.6919 0.171534 -403.101596 -403.093141 -403.092196 -403.134233 33.302 -1896.802202 -1909.272061 -1920.533338 -1761.033727 22622 gdb_22623 CC12CC(CO1)C2=NO 2.57365 1.494860 1.202150 1.3546 76.20 -0.2417 0.0098 0.2515 1090.2605 0.147102 -439.017139 -439.008915 -439.007971 -439.049648 31.934 -1707.471442 -1718.308522 -1728.384434 -1584.737584 22623 gdb_22624 CC12CC(OC1)C2=NO 2.46708 1.525930 1.194480 1.7226 76.05 -0.2391 0.0075 0.2466 1093.3672 0.147168 -439.012722 -439.004468 -439.003523 -439.045277 31.907 -1704.699735 -1715.517990 -1725.593274 -1581.994742 22624 gdb_22625 CC12CCC(N1)C2=NO 2.45788 1.512710 1.198740 1.7257 79.34 -0.2434 0.0179 0.2613 1111.7018 0.159901 -419.138949 -419.130592 -419.129648 -419.171558 32.644 -1771.637375 -1783.279549 -1793.948457 -1642.228704 22625 gdb_22626 CC12CCC(O1)C2=NO 2.51797 1.507650 1.191820 1.2963 75.54 -0.2460 0.0130 0.2590 1098.4545 0.146963 -439.020931 -439.012582 -439.011637 -439.053612 32.159 -1709.850956 -1720.609598 -1730.684882 -1587.225030 22626 gdb_22627 ON=C1C2CC1(O)CC2 2.47911 1.513660 1.195620 1.0362 75.53 -0.2428 0.0177 0.2606 1086.4301 0.148065 -439.027036 -439.018915 -439.017971 -439.059413 32.011 -1713.681898 -1724.583612 -1734.659524 -1590.865209 22627 gdb_22628 ON=C1C2CC1(O)CO2 2.54757 1.523310 1.202680 1.8706 68.83 -0.2438 -0.0012 0.2426 1047.3648 0.123686 -474.936212 -474.928289 -474.927345 -474.968497 30.626 -1520.355788 -1529.604016 -1538.493936 -1410.596306 22628 gdb_22629 CC12CC1C(C=C2)=NO 4.06189 1.100720 0.988140 1.3090 84.55 -0.2177 -0.0319 0.1859 1233.9497 0.147594 -401.914694 -401.906469 -401.905525 -401.947085 32.270 -1779.862135 -1790.699215 -1800.775127 -1657.310255 22629 gdb_22630 CC12NC1C(C=C2)=NO 4.21389 1.105510 0.985460 2.0064 80.82 -0.2264 -0.0377 0.1886 1215.4444 0.136092 -417.951600 -417.943517 -417.942573 -417.983902 31.470 -1654.416811 -1664.453817 -1673.936733 -1538.186456 22630 gdb_22631 CC12OC1C(C=C2)=NO 4.36520 1.108800 0.983310 1.9438 76.65 -0.2386 -0.0500 0.1886 1198.2658 0.123236 -437.835457 -437.827438 -437.826494 -437.867785 30.803 -1593.806972 -1602.995586 -1611.885506 -1484.330496 22631 gdb_22632 ON=C1C=CC2(O)CC12 4.17940 1.107410 0.989200 1.9546 76.84 -0.2238 -0.0374 0.1864 1180.6290 0.123783 -437.834744 -437.826790 -437.825846 -437.866876 31.177 -1593.359558 -1602.588960 -1611.478880 -1483.760091 22632 gdb_22633 CC12CC1C(CC2)=NO 3.67452 1.078140 0.976120 1.2115 83.79 -0.2255 0.0182 0.2437 1280.6777 0.171142 -403.121688 -403.113064 -403.112120 -403.154542 33.926 -1909.410113 -1921.773923 -1933.035827 -1773.777808 22633 gdb_22634 CC12CC1C(CO2)=NO 3.86410 1.114060 1.002260 0.8762 76.80 -0.2300 0.0061 0.2361 1220.3986 0.146436 -439.037579 -439.029047 -439.028103 -439.070524 32.702 -1720.297726 -1730.941533 -1741.017445 -1597.837462 22634 gdb_22635 CC12CCC(=NO)C1N2 3.83353 1.082960 0.970920 1.6889 80.46 -0.2303 0.0056 0.2360 1260.1803 0.159810 -419.165568 -419.157056 -419.156112 -419.198432 33.046 -1788.341037 -1799.885947 -1810.554855 -1659.092380 22635 gdb_22636 CC12CCC(=NO)C1O2 3.96287 1.085150 0.970550 1.9351 76.52 -0.2428 0.0005 0.2433 1244.6411 0.146798 -439.049497 -439.041023 -439.040078 -439.082393 32.485 -1727.776378 -1738.456581 -1748.531866 -1605.285366 22636 gdb_22637 ON=C1CCC2(O)CC12 3.76581 1.084420 0.977920 1.9995 76.34 -0.2283 0.0146 0.2429 1227.2581 0.147381 -439.043880 -439.035523 -439.034579 -439.076483 32.835 -1724.251660 -1735.005282 -1745.081194 -1601.576788 22637 gdb_22638 ON=C1CC(C=C1)C#C 5.21167 0.881320 0.798850 0.7302 83.60 -0.2267 -0.0340 0.1927 1384.4345 0.123277 -400.687668 -400.679178 -400.678234 -400.721216 31.884 -1637.743897 -1646.637582 -1655.527502 -1529.289006 22638 gdb_22639 ON=C1CC(C=C1)C#N 5.16548 0.886200 0.803090 3.4978 78.07 -0.2419 -0.0508 0.1911 1351.1738 0.113105 -416.794851 -416.786754 -416.785810 -416.828204 29.717 -1556.398023 -1564.649138 -1572.946062 -1454.198142 22639 gdb_22640 C#CC1=CCC(=NO)C1 5.88646 0.851690 0.750870 0.4221 84.67 -0.2320 -0.0230 0.2091 1431.0377 0.122767 -400.695376 -400.686861 -400.685917 -400.728688 32.113 -1642.580736 -1651.458733 -1660.348653 -1533.977753 22640 gdb_22641 C1C=C(CC1=NO)C#N 5.92728 0.850870 0.750910 4.0080 77.86 -0.2567 -0.0482 0.2085 1401.0089 0.112558 -416.800218 -416.792079 -416.791134 -416.833359 29.941 -1559.765863 -1567.990624 -1576.286920 -1457.432951 22641 gdb_22642 C#CC1=CC(=NO)CC1 3.59542 0.994540 0.786570 0.9932 92.22 -0.2165 -0.0542 0.1623 1379.4487 0.123383 -400.701141 -400.692532 -400.691588 -400.734968 31.944 -1646.198325 -1655.017337 -1663.907257 -1537.918510 22642 gdb_22643 C1CC(=NO)C=C1C#N 3.57017 0.999800 0.788640 3.5849 84.45 -0.2414 -0.0777 0.1636 1348.7575 0.113168 -416.804495 -416.796267 -416.795323 -416.838165 29.767 -1562.449719 -1570.618631 -1578.915555 -1460.448759 22643 gdb_22644 C#CC1=CC(=NO)CN1 3.96260 0.988180 0.796290 2.0997 88.76 -0.1924 -0.0467 0.1457 1347.5301 0.112104 -416.745305 -416.736933 -416.735989 -416.778248 31.519 -1525.307462 -1533.386012 -1541.682936 -1422.850302 22644 gdb_22645 C1C(=NO)C=C(N1)C#N 3.94259 0.992250 0.798050 3.2907 81.54 -0.2144 -0.0700 0.1444 1317.5721 0.101761 -432.847015 -432.839007 -432.838062 -432.879790 29.439 -1440.527231 -1447.945015 -1455.648315 -1344.342024 22645 gdb_22646 ON=C1CCC(C1)C#C 2.93322 1.071550 1.005770 0.8417 80.43 -0.2400 0.0066 0.2467 1259.1039 0.146884 -401.892509 -401.883750 -401.882806 -401.926165 33.400 -1765.940848 -1776.442838 -1786.518751 -1644.182767 22646 gdb_22647 ON=C1CCC(C1)C#N 3.03062 1.056490 0.997770 3.8283 75.41 -0.2526 -0.0081 0.2446 1241.3298 0.136592 -418.000430 -417.992005 -417.991061 -418.034057 31.307 -1685.058075 -1694.880474 -1704.363390 -1569.659170 22647 gdb_22648 ON=C1CNC(C1)C#N 3.09772 1.070270 1.018240 2.8424 72.07 -0.2518 -0.0105 0.2413 1208.2825 0.125234 -434.037064 -434.028741 -434.027796 -434.070511 30.683 -1559.442069 -1568.439293 -1577.328585 -1450.307586 22648 gdb_22649 ON=C1COC(C1)C#C 3.08978 1.081270 1.023340 0.9952 73.30 -0.2503 -0.0033 0.2470 1211.8192 0.122774 -437.807216 -437.798670 -437.797726 -437.840761 31.817 -1576.085490 -1584.943407 -1593.833327 -1467.372693 22649 gdb_22650 ON=C1COC(C1)C#N 3.18160 1.069360 1.016770 3.5227 68.41 -0.2650 -0.0194 0.2456 1193.1533 0.112376 -453.912785 -453.904555 -453.903611 -453.946259 29.825 -1493.726816 -1501.893846 -1510.190770 -1391.346840 22650 gdb_22651 C1CC(=NO)C=C1C=O 4.02537 0.932030 0.763870 2.3624 84.44 -0.2379 -0.0841 0.1537 1398.6299 0.123669 -437.878058 -437.869559 -437.868615 -437.912160 30.559 -1620.539482 -1629.426892 -1638.316812 -1512.176208 22651 gdb_22652 C1C(=NO)C=C(N1)C=O 4.53350 0.930520 0.777180 1.4871 83.01 -0.2042 -0.0811 0.1232 1361.8336 0.112369 -453.925097 -453.916850 -453.915906 -453.958156 30.241 -1501.452707 -1509.609069 -1517.905993 -1398.812315 22652 gdb_22653 C1C=C(CC1=NO)C=O 4.92989 0.876220 0.750800 3.1885 77.42 -0.2492 -0.0619 0.1873 1418.3189 0.123079 -437.874190 -437.865805 -437.864861 -437.907680 30.726 -1618.112278 -1627.071224 -1635.961144 -1509.364968 22653 gdb_22654 ON=C1CC(C=O)C=C1 4.92946 0.856770 0.788680 1.8872 78.71 -0.2309 -0.0516 0.1792 1394.3954 0.123370 -437.867038 -437.858576 -437.857632 -437.901366 30.603 -1613.624333 -1622.534961 -1631.424881 -1505.402876 22654 gdb_22655 C1C(=NO)C=CN1C=O 6.39262 0.858910 0.760800 2.2149 79.92 -0.2133 -0.0454 0.1679 1386.9840 0.112815 -453.941113 -453.932987 -453.932042 -453.974147 29.534 -1511.502891 -1519.735182 -1528.031478 -1408.846811 22655 gdb_22656 ON=C1CNC(C1)C=O 4.90052 0.879070 0.793750 1.9704 72.97 -0.2320 -0.0338 0.1981 1386.7586 0.135528 -455.109436 -455.100739 -455.099795 -455.143532 31.547 -1616.784469 -1626.435557 -1635.918473 -1501.423842 22656 gdb_22657 ON=C1COC(C1)C=O 3.07746 1.099580 1.074030 2.5952 68.29 -0.2484 -0.0325 0.2159 1176.0927 0.122657 -474.985680 -474.977203 -474.976258 -475.019488 30.607 -1551.397403 -1560.297991 -1569.187283 -1442.593618 22657 gdb_22658 ON=C1CCC(C1)C=O 5.05455 0.803640 0.721110 2.3312 77.10 -0.2479 -0.0264 0.2215 1502.5247 0.146725 -439.071845 -439.063015 -439.062071 -439.106136 32.331 -1741.799949 -1752.256759 -1762.332671 -1620.184312 22658 gdb_22659 C1CN(CC1=NO)C=O 3.01961 1.095940 0.832680 3.7091 74.14 -0.2461 -0.0083 0.2378 1321.7453 0.136253 -455.138468 -455.129917 -455.128973 -455.172439 31.040 -1635.002310 -1644.745015 -1654.227931 -1519.563244 22659 gdb_22660 CN=C1CC(=NO)CO1 5.72385 0.861010 0.759210 2.0159 75.90 -0.2490 -0.0139 0.2351 1454.0924 0.134499 -455.117883 -455.108646 -455.107701 -455.153569 32.297 -1622.085037 -1631.397271 -1640.879559 -1507.722149 22660 gdb_22661 CCC1=CC(=NO)CC1 3.40249 0.913510 0.763530 1.8640 90.10 -0.2105 -0.0197 0.1908 1525.3081 0.170474 -403.139855 -403.130325 -403.129381 -403.175338 34.707 -1920.810069 -1932.605356 -1943.867260 -1786.827485 22661 gdb_22662 CCC1=CC(=NO)CN1 3.76687 0.908850 0.775010 2.8992 86.86 -0.1823 -0.0081 0.1742 1489.8277 0.159294 -419.188094 -419.178787 -419.177843 -419.222600 34.371 -1802.476304 -1813.522345 -1824.191253 -1674.258018 22662 gdb_22663 CNC1=CC(=NO)CC1 2.78980 1.073730 0.787050 3.9917 88.08 -0.1801 0.0086 0.1887 1435.3414 0.159274 -419.191790 -419.182187 -419.181243 -419.226871 34.748 -1804.795578 -1815.655876 -1826.324784 -1676.938109 22663 gdb_22664 C1CC(=NO)C=C1CO 2.69835 1.071710 0.778080 3.0372 82.56 -0.2096 -0.0182 0.1914 1421.7511 0.146705 -439.059019 -439.049689 -439.048745 -439.094040 33.517 -1733.751519 -1743.894574 -1753.970486 -1612.593964 22664 gdb_22665 C1C(=NO)C=C(N1)CO 4.11984 0.893960 0.764970 1.6629 79.41 -0.1883 -0.0189 0.1694 1436.5088 0.136256 -455.108886 -455.100039 -455.099095 -455.142724 32.725 -1616.439339 -1625.996301 -1635.479217 -1500.916814 22665 gdb_22666 CCC1=CCC(=NO)C1 4.41164 0.833730 0.740430 0.9464 85.58 -0.2298 0.0126 0.2425 1561.4844 0.169994 -403.134022 -403.124676 -403.123732 -403.168642 34.775 -1917.149809 -1929.060557 -1940.322461 -1782.625685 22666 gdb_22667 C1C=C(CC1=NO)CO 5.56373 0.794300 0.704090 1.8193 78.15 -0.2297 0.0124 0.2422 1541.0247 0.146256 -439.053418 -439.044220 -439.043276 -439.087857 33.589 -1730.236841 -1740.462727 -1750.538639 -1608.714075 22667 gdb_22668 CCC1CC(C=C1)=NO 5.17707 0.802150 0.725280 1.4236 88.31 -0.2175 -0.0257 0.1918 1581.8049 0.170647 -403.132743 -403.123480 -403.122536 -403.167513 34.473 -1916.347225 -1928.310057 -1939.571961 -1781.917227 22668 gdb_22669 CCN1CC(=NO)C=C1 4.57291 0.865480 0.799490 2.9280 87.01 -0.1766 -0.0091 0.1675 1470.7899 0.158866 -419.177632 -419.168355 -419.167411 -419.212105 34.002 -1795.911305 -1806.976171 -1817.645079 -1667.672311 22669 gdb_22670 COC1CC(C=C1)=NO 5.60118 0.826030 0.744080 1.7304 81.76 -0.2253 -0.0324 0.1929 1502.2424 0.146710 -439.046281 -439.037290 -439.036345 -439.080606 32.821 -1725.758309 -1736.114090 -1746.189375 -1604.164008 22670 gdb_22671 OCC1CC(C=C1)=NO 5.25950 0.811050 0.732870 1.8871 80.71 -0.2178 -0.0250 0.1928 1503.2097 0.147245 -439.054471 -439.045461 -439.044517 -439.088836 33.164 -1730.897608 -1741.241466 -1751.317378 -1609.328407 22671 gdb_22672 CCC1CC(CO1)=NO 3.50369 0.926280 0.887460 0.9732 78.42 -0.2468 0.0036 0.2504 1409.3108 0.169960 -440.256273 -440.246924 -440.245979 -440.290808 34.583 -1857.187559 -1869.095797 -1880.357074 -1722.354073 22672 gdb_22673 CCC1CCC(C1)=NO 3.94972 0.831110 0.714400 0.9950 86.27 -0.2364 0.0145 0.2509 1618.2053 0.193913 -404.337375 -404.327764 -404.326819 -404.372078 36.194 -2044.413027 -2057.934591 -2070.381859 -1896.570024 22673 gdb_22674 COC1CC(CO1)=NO 3.68411 0.966070 0.926510 0.4175 71.89 -0.2467 0.0038 0.2505 1326.6538 0.146459 -476.181377 -476.172338 -476.171394 -476.215671 32.727 -1673.856412 -1684.181445 -1694.257357 -1551.986634 22674 gdb_22675 COC1CCC(C1)=NO 4.30811 0.847760 0.735030 0.8032 79.56 -0.2400 0.0093 0.2493 1535.0503 0.169977 -440.252208 -440.242805 -440.241860 -440.286869 34.574 -1854.636735 -1866.511088 -1877.772364 -1719.882315 22675 gdb_22676 OCC1CC(CO1)=NO 3.60530 0.938500 0.889810 1.9374 71.05 -0.2540 -0.0050 0.2490 1340.5255 0.147066 -476.179010 -476.170134 -476.169190 -476.213111 32.820 -1672.371098 -1682.798415 -1692.874327 -1550.380211 22676 gdb_22677 OCC1CCC(C1)=NO 4.04915 0.836070 0.717580 2.1252 79.13 -0.2356 0.0152 0.2508 1549.2271 0.170478 -440.258260 -440.248881 -440.247936 -440.292767 34.904 -1858.434419 -1870.323832 -1881.585109 -1723.583363 22677 gdb_22678 C#CC(=NO)CC1CC1 2.95574 0.994860 0.794070 0.3741 83.16 -0.2387 -0.0322 0.2065 1436.7426 0.145142 -401.859104 -401.849557 -401.848613 -401.894376 34.995 -1744.978910 -1754.986423 -1765.062335 -1624.234883 22678 gdb_22679 ON=C(CC1CO1)C#C 3.05695 1.007210 0.804020 1.3845 76.50 -0.2414 -0.0362 0.2051 1382.4488 0.121098 -437.780340 -437.771023 -437.770079 -437.815556 33.233 -1559.220558 -1567.594666 -1576.484586 -1451.556329 22679 gdb_22680 C#CC(=NO)CN1CC1 2.40774 1.241320 0.998870 1.2955 79.69 -0.2300 -0.0448 0.1852 1231.2030 0.133652 -417.888105 -417.878824 -417.877880 -417.922761 33.887 -1614.573127 -1623.858378 -1633.341294 -1499.819929 22680 gdb_22681 [O-]N=C(CC1C[NH2+]1)C=O 3.43437 0.962630 0.792330 6.9167 76.34 -0.2313 -0.0757 0.1555 1401.4821 0.135305 -455.062817 -455.053993 -455.053049 -455.097108 31.413 -1587.530627 -1597.102021 -1606.584937 -1472.292364 22681 gdb_22682 CCC(=NO)CC1CC1 2.82490 0.890580 0.750310 0.6209 86.12 -0.2386 0.0153 0.2539 1594.0981 0.192658 -404.302138 -404.291851 -404.290906 -404.338313 37.676 -2022.301492 -2035.398860 -2047.846129 -1875.382183 22682 gdb_22683 CCC(CC1CO1)=NO 2.86603 0.882660 0.746020 1.8762 78.52 -0.2470 0.0047 0.2517 1550.1754 0.168686 -440.224378 -440.214343 -440.213399 -440.260453 35.901 -1837.173160 -1848.650927 -1859.912831 -1703.306037 22683 gdb_22684 CCC(=NO)CN1CC1 2.28913 1.169090 1.006990 1.2823 81.63 -0.2244 -0.0046 0.2198 1316.0010 0.181192 -420.328376 -420.318362 -420.317418 -420.364035 36.547 -1890.161902 -1902.541400 -1914.396300 -1749.296172 22684 gdb_22685 C1CC1CC(=NO)CO 3.20920 0.866720 0.740140 1.5215 78.94 -0.2522 -0.0015 0.2508 1555.5958 0.169662 -440.222903 -440.213146 -440.212202 -440.258247 35.955 -1836.247584 -1847.899798 -1859.161702 -1701.921752 22685 gdb_22686 OCC(CC1C[NH2+]1)=N[O-] 1.94329 1.613180 1.129420 8.0521 78.03 -0.1261 0.0202 0.1463 1145.1830 0.157672 -456.202959 -456.193877 -456.192932 -456.237112 34.050 -1675.128373 -1686.314976 -1696.983256 -1546.432552 22686 gdb_22687 OCC(CC1CO1)=NO 3.27613 0.865990 0.763250 1.1731 71.71 -0.2574 -0.0058 0.2516 1496.1258 0.145515 -476.143845 -476.134297 -476.133352 -476.179331 34.216 -1650.304744 -1660.310375 -1670.385660 -1529.182957 22687 gdb_22688 CC(=NO)C#CC1CC1 4.80141 0.613030 0.569930 1.0681 92.95 -0.2157 -0.0204 0.1952 1945.1994 0.145206 -401.873903 -401.863886 -401.862942 -401.910952 35.150 -1754.265415 -1763.978000 -1774.053912 -1634.636472 22688 gdb_22689 CC(=NO)C#CC1CN1 4.87099 0.615180 0.570480 1.2094 89.58 -0.2221 -0.0317 0.1904 1907.8262 0.134089 -417.912268 -417.902420 -417.901476 -417.949081 34.101 -1629.735627 -1638.665080 -1648.147996 -1516.335965 22689 gdb_22690 CC(=NO)C#CC1CO1 5.75227 0.590770 0.557380 1.5063 85.33 -0.2316 -0.0362 0.1954 1916.1112 0.121091 -437.790131 -437.780359 -437.779415 -437.827141 33.360 -1565.364499 -1573.453090 -1582.343010 -1458.826021 22690 gdb_22691 CC(=NO)CCC1CC1 4.27300 0.629180 0.588720 0.7267 86.76 -0.2373 0.0178 0.2550 1934.3620 0.192003 -404.304128 -404.293589 -404.292645 -404.341238 37.850 -2023.550235 -2036.489471 -2048.937367 -1877.217646 22691 gdb_22692 CC(CCC1CO1)=NO 5.07423 0.616580 0.590860 1.5082 79.82 -0.2409 0.0144 0.2553 1873.8939 0.168160 -440.226867 -440.216617 -440.215673 -440.263599 36.055 -1838.735029 -1850.077882 -1861.339786 -1705.280180 22692 gdb_22693 CC(=NO)CCN1CC1 4.40724 0.652530 0.609540 0.8449 83.72 -0.2347 0.0147 0.2495 1853.1717 0.180312 -420.337804 -420.327484 -420.326540 -420.374559 36.748 -1896.078057 -1908.265537 -1920.120437 -1755.900076 22693 gdb_22694 CC(=NO)COC1CC1 2.91431 0.942020 0.874620 0.6645 78.57 -0.2442 0.0074 0.2516 1425.3814 0.168012 -440.218724 -440.208634 -440.207690 -440.254931 36.258 -1833.625224 -1845.068478 -1856.330382 -1699.840932 22694 gdb_22695 ON=C1C2CC1(C2)C#C 2.72259 1.308890 1.022800 1.2196 81.13 -0.2405 0.0305 0.2710 1170.1675 0.123033 -400.611756 -400.603607 -400.602662 -400.644378 31.472 -1590.108434 -1599.216099 -1608.105392 -1481.072470 22695 gdb_22696 ON=C1C2CC1(C2)C#N 2.72807 1.313500 1.026890 4.1828 75.44 -0.2577 0.0127 0.2704 1143.8050 0.112825 -416.716598 -416.708824 -416.707880 -416.749031 29.349 -1507.293561 -1515.747362 -1524.044286 -1404.516372 22696 gdb_22697 ON=C1C2CC1(N2)C#C 2.77936 1.306250 1.025010 0.4328 77.95 -0.2380 0.0090 0.2470 1151.4492 0.111444 -416.643465 -416.635388 -416.634444 -416.676077 30.819 -1461.401945 -1469.665611 -1477.962535 -1358.737080 22697 gdb_22698 ON=C1C2CC1(N2)C#N 2.78709 1.309600 1.028390 3.9514 72.32 -0.2564 -0.0121 0.2443 1126.0348 0.101138 -432.746150 -432.738438 -432.737494 -432.778577 28.748 -1377.233535 -1384.837062 -1392.540990 -1280.829955 22698 gdb_22699 ON=C1C2CC1(O2)C#C 2.84393 1.299080 1.024640 1.6455 74.13 -0.2510 -0.0085 0.2425 1139.0712 0.098057 -436.514957 -436.506901 -436.505957 -436.547589 30.461 -1393.032957 -1400.421248 -1408.125176 -1297.118206 22699 gdb_22700 ON=C1C2CC1(O2)C#N 2.85482 1.301830 1.027790 4.2677 68.51 -0.2703 -0.0304 0.2400 1114.0144 0.087656 -452.615684 -452.607984 -452.607040 -452.648136 28.441 -1307.635885 -1314.358389 -1321.469321 -1217.985556 22700 gdb_22701 ON=C1C2CC1(C2)C=O 2.39053 1.449280 1.046870 3.3649 74.70 -0.2445 -0.0374 0.2070 1140.3913 0.122877 -437.784088 -437.775821 -437.774877 -437.817641 30.334 -1561.572462 -1570.605454 -1579.495374 -1452.864685 22701 gdb_22702 ON=C1C2CC1(N2)C=O 2.83090 1.244270 1.020900 2.3631 71.50 -0.2463 -0.0481 0.1983 1155.4887 0.111226 -453.817010 -453.808780 -453.807836 -453.850568 29.805 -1433.627142 -1441.794171 -1450.091095 -1331.299877 22702 gdb_22703 ON=C1C2CC1(O2)C=O 2.75632 1.277780 1.028740 2.0381 67.64 -0.2600 -0.0535 0.2064 1136.3395 0.097794 -473.689594 -473.681385 -473.680441 -473.723112 29.485 -1365.943393 -1373.235048 -1380.938976 -1270.328592 22703 gdb_22704 CCC12CC(C1)C2=NO 2.27173 1.384600 1.035260 1.2616 83.63 -0.2332 0.0385 0.2716 1239.8386 0.170202 -403.057580 -403.048582 -403.047638 -403.091316 34.207 -1869.181766 -1881.310888 -1892.572792 -1734.102924 22704 gdb_22705 CCC12CC(N1)C2=NO 2.33916 1.376630 1.040910 1.9542 80.46 -0.2389 0.0252 0.2641 1219.8552 0.158440 -419.087094 -419.078188 -419.077244 -419.120763 33.585 -1739.097895 -1750.395567 -1761.064475 -1610.354384 22705 gdb_22706 CCC12CC(O1)C2=NO 2.37057 1.384220 1.045820 1.5302 76.67 -0.2426 0.0129 0.2555 1200.1848 0.145357 -438.966841 -438.957927 -438.956983 -439.000619 33.239 -1675.908994 -1686.313093 -1696.389005 -1553.971445 22706 gdb_22707 COC12CC(C1)C2=NO 2.41684 1.414870 1.067490 1.0332 76.74 -0.2383 0.0323 0.2706 1171.5435 0.146338 -438.973209 -438.964474 -438.963530 -439.006727 32.616 -1679.904971 -1690.421395 -1700.497307 -1557.804270 22707 gdb_22708 OCC12CC(C1)C2=NO 2.20211 1.488580 1.061310 1.6250 76.47 -0.2426 0.0288 0.2713 1167.2707 0.147171 -438.978593 -438.969982 -438.969038 -439.012046 32.573 -1683.283480 -1693.877714 -1703.953626 -1561.141991 22708 gdb_22709 OCC12CC(N1)C2=NO 3.37236 1.084680 0.943720 0.9358 73.29 -0.2441 0.0196 0.2638 1249.2283 0.135085 -455.005573 -454.996890 -454.995946 -455.039290 32.251 -1551.609501 -1561.269375 -1570.752291 -1436.011048 22709 gdb_22710 OCC12CC(O1)C2=NO 2.28121 1.450810 1.048040 1.1808 69.39 -0.2516 0.0043 0.2558 1146.3547 0.122165 -474.884463 -474.875865 -474.874921 -474.918198 31.698 -1487.882825 -1496.707484 -1505.597404 -1379.033231 22710 gdb_22711 ON=C1CC2(CC12)C#C 4.18960 0.981700 0.882830 0.5743 83.14 -0.2323 -0.0004 0.2319 1296.1543 0.122387 -400.644118 -400.635732 -400.634788 -400.677018 32.288 -1610.415880 -1619.374826 -1628.264746 -1501.554363 22711 gdb_22712 ON=C1CC2(CC12)C#N 4.25923 0.979780 0.883180 3.5027 76.90 -0.2545 -0.0188 0.2356 1268.8724 0.112317 -416.750013 -416.742039 -416.741095 -416.782705 29.994 -1528.261774 -1536.590073 -1544.886997 -1425.647110 22712 gdb_22713 ON=C1CC2(NC12)C#C 4.53617 0.966240 0.877290 1.6077 79.87 -0.2307 -0.0074 0.2233 1284.6450 0.110811 -416.678502 -416.670251 -416.669307 -416.711318 31.509 -1483.387978 -1491.542457 -1499.839381 -1380.851125 22713 gdb_22714 ON=C1CC2(NC12)C#N 4.58678 0.966180 0.878990 2.6654 73.80 -0.2566 -0.0266 0.2300 1256.4287 0.100604 -432.782209 -432.774354 -432.773410 -432.814824 29.293 -1399.860882 -1407.374675 -1415.078603 -1303.575274 22714 gdb_22715 ON=C1CC2(OC12)C#C 4.80203 0.958010 0.872460 1.7835 75.61 -0.2495 -0.0167 0.2329 1273.4896 0.098008 -436.558483 -436.550358 -436.549414 -436.591239 30.686 -1420.345914 -1427.690907 -1435.394835 -1324.508974 22715 gdb_22716 ON=C1CC2(OC12)C#N 4.86040 0.957170 0.873530 3.6804 69.66 -0.2732 -0.0372 0.2360 1246.1129 0.087716 -452.660465 -452.652717 -452.651773 -452.693024 28.558 -1335.736365 -1342.428749 -1349.539681 -1246.153180 22716 gdb_22717 ON=C1CC2(NC12)C=O 3.64021 1.037460 0.888310 2.2091 74.16 -0.2480 -0.0447 0.2033 1257.7705 0.111000 -453.858444 -453.850314 -453.849370 -453.891475 30.115 -1459.627350 -1467.857130 -1476.154054 -1356.969387 22717 gdb_22718 ON=C1CC2(OC12)C=O 3.85511 1.018470 0.880020 1.8935 69.49 -0.2621 -0.0547 0.2074 1251.0160 0.098194 -473.738595 -473.730527 -473.729583 -473.771643 29.449 -1396.691962 -1404.072095 -1411.776023 -1300.782231 22718 gdb_22719 ON=C1CC2(CC12)C=O 3.42517 1.059260 0.894560 2.6108 76.91 -0.2437 -0.0358 0.2079 1267.3986 0.122717 -437.824978 -437.816708 -437.815764 -437.858108 30.860 -1587.231305 -1596.262414 -1605.152334 -1478.258092 22719 gdb_22720 CCC12CC(=NO)C1N2 4.09202 0.919700 0.825360 1.2312 81.47 -0.2356 0.0064 0.2419 1426.5116 0.158435 -419.128460 -419.119414 -419.118470 -419.162483 33.907 -1765.055433 -1776.265253 -1786.934161 -1636.534059 22720 gdb_22721 CCC12CC(=NO)C1O2 4.35085 0.911500 0.825040 1.9887 77.57 -0.2456 0.0011 0.2468 1414.1398 0.145324 -439.006500 -438.997511 -438.996567 -439.040497 33.422 -1700.795374 -1711.152410 -1721.228322 -1578.995249 22721 gdb_22722 CCC12CC1C(C2)=NO 3.81633 0.928470 0.825220 1.5121 84.99 -0.2262 0.0186 0.2448 1445.0593 0.169676 -403.086080 -403.076896 -403.075952 -403.120133 34.840 -1887.065773 -1899.078177 -1910.340081 -1752.185851 22722 gdb_22723 COC12CC1C(C2)=NO 4.23200 0.947830 0.850500 1.7361 78.03 -0.2320 0.0141 0.2461 1368.1054 0.145549 -438.997375 -438.988403 -438.987459 -439.031267 33.349 -1695.069354 -1705.437058 -1715.512970 -1573.203341 22723 gdb_22724 OCC12CC(=NO)C1N2 4.37803 0.901640 0.818460 0.7251 73.96 -0.2411 0.0002 0.2414 1377.5406 0.135406 -455.048936 -455.040254 -455.039310 -455.082687 32.342 -1578.820174 -1588.480675 -1597.963591 -1463.243056 22724 gdb_22725 OCC12CC(=NO)C1O2 4.54893 0.902140 0.820710 1.2278 70.17 -0.2516 -0.0051 0.2466 1361.5462 0.122224 -474.926136 -474.917504 -474.916560 -474.959864 31.864 -1514.033007 -1522.836331 -1531.726251 -1405.179021 22725 gdb_22726 OCC12CC1C(C2)=NO 3.93128 0.920240 0.820710 1.4470 77.61 -0.2324 0.0121 0.2445 1392.2470 0.146458 -439.006450 -438.997561 -438.996616 -439.040261 33.423 -1700.763998 -1711.183785 -1721.259070 -1578.847157 22726 gdb_22727 CC1C(CC11CC1)=NO 2.99745 1.121900 0.905840 0.7614 83.91 -0.2402 0.0074 0.2475 1328.9171 0.169074 -403.085966 -403.076666 -403.075722 -403.120269 35.217 -1886.994237 -1898.933850 -1910.195754 -1752.271192 22727 gdb_22728 CC1C(CC11CN1)=NO 3.02592 1.128170 0.907410 1.4817 80.30 -0.2427 0.0029 0.2456 1303.1957 0.157866 -419.127647 -419.118521 -419.117577 -419.161710 34.296 -1764.545268 -1775.704888 -1786.373796 -1636.048995 22728 gdb_22729 CC1C(CC11CO1)=NO 3.03071 1.133280 0.906720 1.4117 76.45 -0.2482 -0.0014 0.2468 1284.5910 0.145054 -439.010910 -439.001875 -439.000931 -439.044874 33.590 -1703.562688 -1713.890859 -1723.966771 -1581.741856 22729 gdb_22730 ON=C1CC2(CC2)C1O 3.03432 1.150850 0.934270 1.5225 77.20 -0.2490 -0.0046 0.2443 1264.8227 0.145977 -439.009978 -439.001057 -439.000113 -439.043686 33.732 -1702.977850 -1713.377556 -1723.453469 -1580.996375 22730 gdb_22731 ON=C1CC2(CN2)C1O 3.18216 1.122250 0.920830 2.1462 73.71 -0.2473 -0.0107 0.2366 1257.4526 0.134319 -455.045430 -455.036545 -455.035601 -455.079514 32.955 -1576.620128 -1586.153244 -1595.636160 -1461.251970 22731 gdb_22732 ON=C1CC2(CO2)C1O 3.21864 1.160710 0.945910 2.2425 69.81 -0.2550 -0.0117 0.2434 1213.5186 0.121852 -474.932084 -474.923458 -474.922514 -474.965574 32.041 -1517.765431 -1526.572520 -1535.462440 -1408.762098 22732 gdb_22733 CC1CC2(CC2)C1=NO 2.33746 1.401390 0.994730 0.7992 84.29 -0.2286 0.0061 0.2347 1250.3687 0.169495 -403.088851 -403.079549 -403.078604 -403.123052 35.116 -1888.804600 -1900.742959 -1912.004235 -1754.017549 22733 gdb_22734 CC1CC2(CN2)C1=NO 2.39741 1.389110 0.987020 2.0802 80.96 -0.2337 -0.0028 0.2309 1234.6904 0.158168 -419.126771 -419.117642 -419.116698 -419.160914 34.168 -1763.995570 -1775.153308 -1785.822216 -1635.549498 22734 gdb_22735 CC1CC2(CO2)C1=NO 2.41401 1.398040 0.987520 1.9047 77.13 -0.2463 -0.0145 0.2319 1214.8538 0.145464 -439.009616 -439.000621 -438.999677 -439.043612 33.378 -1702.750692 -1713.103963 -1723.179875 -1580.949940 22735 gdb_22736 CC1NC2(CC2)C1=NO 2.37684 1.411610 0.999960 1.0612 80.98 -0.2162 0.0024 0.2187 1227.5867 0.157940 -419.127586 -419.118439 -419.117495 -419.161412 34.570 -1764.506990 -1775.653432 -1786.322340 -1635.861997 22736 gdb_22737 CC1OC2(CC2)C1=NO 2.39435 1.426300 1.013170 0.8909 77.44 -0.2270 -0.0024 0.2246 1203.1737 0.145108 -439.009781 -439.000750 -438.999806 -439.043490 33.772 -1702.854231 -1713.184911 -1723.260823 -1580.873384 22737 gdb_22738 ON=C1C(O)CC11CC1 2.55665 1.376760 0.997550 1.1206 77.02 -0.2414 -0.0067 0.2346 1198.9923 0.146082 -439.012124 -439.003213 -439.002269 -439.045772 33.715 -1704.324484 -1714.730466 -1724.806378 -1582.305359 22738 gdb_22739 ON=C1C(O)CC11CN1 2.51996 1.399160 1.000560 1.7856 73.68 -0.2404 -0.0202 0.2202 1174.7798 0.134844 -455.052516 -455.043726 -455.042782 -455.086224 32.788 -1581.066656 -1590.659386 -1600.142302 -1465.462556 22739 gdb_22740 ON=C1C(O)CC11CO1 2.58195 1.383930 0.996640 1.2903 69.77 -0.2574 -0.0290 0.2283 1160.9565 0.121901 -474.931758 -474.923089 -474.922145 -474.965425 32.054 -1517.560863 -1526.340969 -1535.230889 -1408.668599 22740 gdb_22741 C1CC12CC(=NO)C=C2 4.97252 0.961650 0.865310 1.4980 86.98 -0.2102 -0.0253 0.1849 1337.2153 0.147767 -401.913818 -401.905614 -401.904670 -401.946957 31.808 -1779.312437 -1790.162695 -1800.238607 -1657.229934 22741 gdb_22742 ON=C1CC2(CN2)C=C1 5.05722 0.966690 0.868090 1.0899 82.60 -0.2187 -0.0323 0.1863 1308.8132 0.136604 -417.953810 -417.945808 -417.944864 -417.986581 30.849 -1655.803606 -1665.891440 -1675.374356 -1539.867553 22742 gdb_22743 ON=C1CC2(CO2)C=C1 5.19525 0.966950 0.866850 1.5473 78.96 -0.2274 -0.0405 0.1869 1289.4018 0.123807 -437.837399 -437.829515 -437.828571 -437.870094 30.102 -1595.025594 -1604.298922 -1613.188842 -1485.779415 22743 gdb_22744 C1CC2(CC2)CC1=NO 4.09632 0.989330 0.897330 0.8454 82.76 -0.2372 0.0127 0.2499 1341.7365 0.171108 -403.114716 -403.106171 -403.105227 -403.148004 33.417 -1905.035120 -1917.448503 -1928.710407 -1769.675154 22744 gdb_22745 ON=C1CCC2(CO2)C1 4.31030 0.995640 0.898060 1.8526 75.51 -0.2419 0.0051 0.2469 1297.5272 0.146994 -439.039843 -439.031517 -439.030572 -439.073134 31.827 -1721.718406 -1732.491481 -1742.566765 -1599.475260 22745 gdb_22746 C1CC12CC(=NO)CO2 4.43713 1.010090 0.921540 0.8673 75.91 -0.2406 0.0031 0.2437 1283.5621 0.146866 -439.032447 -439.024135 -439.023191 -439.065501 31.988 -1717.077350 -1727.859209 -1737.935121 -1594.685484 22746 gdb_22747 CC1(C)C2CC2C1=NO 2.30488 1.560580 1.244790 1.0552 82.54 -0.2308 0.0146 0.2455 1110.5946 0.169259 -403.084652 -403.075477 -403.074532 -403.117782 35.630 -1886.169690 -1898.187742 -1909.449019 -1750.710577 22747 gdb_22748 CC1(C)C2NC2C1=NO 2.26843 1.481930 1.159340 2.0074 80.07 -0.2309 0.0071 0.2380 1148.0045 0.157538 -419.119384 -419.110254 -419.109310 -419.152659 34.935 -1759.360161 -1770.517271 -1781.186179 -1630.369411 22748 gdb_22749 CC1(C)C2OC2C1=NO 2.29532 1.482560 1.164540 1.7656 75.89 -0.2490 -0.0042 0.2448 1129.0041 0.144762 -439.001539 -438.992492 -438.991547 -439.034812 34.182 -1697.682301 -1708.002942 -1718.078226 -1575.427860 22749 gdb_22750 CC1(C)N2CC2C1=NO 2.34967 1.465730 1.164930 0.8134 80.24 -0.2321 0.0032 0.2354 1142.9594 0.157304 -419.123438 -419.114286 -419.113342 -419.156769 34.865 -1761.904082 -1773.047387 -1783.716295 -1632.948473 22750 gdb_22751 CC1(O)C2CC2C1=NO 2.44699 1.590640 1.258840 0.7626 75.32 -0.2360 0.0058 0.2418 1058.5063 0.145828 -439.011703 -439.002948 -439.002004 -439.044448 34.179 -1704.060303 -1714.564176 -1724.640088 -1581.474537 22751 gdb_22752 CC1(O)C2NC2C1=NO 2.47356 1.593360 1.262860 0.9348 71.86 -0.2361 -0.0011 0.2350 1038.0185 0.134157 -455.046487 -455.037819 -455.036875 -455.079213 33.504 -1577.283405 -1586.952691 -1596.435607 -1461.063090 22752 gdb_22753 CC1(O)C2OC2C1=NO 2.35430 1.492420 1.168850 1.3620 68.80 -0.2541 -0.0117 0.2424 1086.4021 0.120876 -474.926346 -474.917444 -474.916500 -474.959612 33.138 -1514.164784 -1522.798681 -1531.688601 -1405.020889 22753 gdb_22754 CC1C(CC1=NO)C#C 3.01750 1.011700 0.802360 0.3193 83.67 -0.2464 0.0041 0.2505 1407.3455 0.144716 -401.867289 -401.857726 -401.856782 -401.901844 35.351 -1750.115071 -1760.112544 -1770.188456 -1628.921120 22754 gdb_22755 CC1C(CC1=NO)C#N 3.00450 1.016730 0.805600 3.6439 78.14 -0.2605 -0.0117 0.2487 1376.4584 0.134566 -417.974775 -417.965608 -417.964664 -418.009146 33.157 -1668.959332 -1678.316119 -1687.799035 -1554.027294 22755 gdb_22756 ON=C1CC(C#C)C1O 2.59506 1.172590 1.026990 1.5065 75.01 -0.2518 -0.0079 0.2440 1204.9192 0.121554 -437.789670 -437.780570 -437.779626 -437.823736 33.696 -1565.075217 -1573.585494 -1582.475414 -1456.689352 22756 gdb_22757 ON=C1CC(C#N)C1O 2.61606 1.177930 1.024230 3.4818 69.92 -0.2673 -0.0251 0.2422 1181.7944 0.111321 -453.896183 -453.887444 -453.886500 -453.930101 31.591 -1483.308912 -1491.156539 -1499.453463 -1381.207550 22757 gdb_22758 CC1C(CC1=NO)C=O 3.13330 0.946220 0.763560 2.1479 78.37 -0.2504 -0.0300 0.2204 1445.7208 0.144641 -439.044651 -439.035074 -439.034130 -439.079946 34.145 -1724.735469 -1734.723530 -1744.799442 -1603.749852 22758 gdb_22759 CC1N(CC1=NO)C=O 2.83253 1.065150 0.807000 3.6250 75.66 -0.2496 -0.0170 0.2327 1369.1135 0.134035 -455.109512 -455.100232 -455.099287 -455.144156 32.873 -1616.832159 -1626.117410 -1635.599698 -1501.815407 22759 gdb_22760 ON=C1CC(C=O)C1O 2.77416 1.077210 0.917330 3.2402 70.01 -0.2490 -0.0300 0.2189 1267.9029 0.121313 -474.964781 -474.955535 -474.954591 -474.999543 32.797 -1538.283093 -1546.701126 -1555.591046 -1430.077951 22760 gdb_22761 CC1CC(C#C)C1=NO 2.04701 1.440540 0.978820 0.8857 81.99 -0.2463 0.0000 0.2464 1250.3900 0.144840 -401.863108 -401.853545 -401.852601 -401.897896 35.239 -1747.491456 -1757.488929 -1767.564841 -1626.443715 22761 gdb_22762 CC1CC(C#N)C1=NO 2.07480 1.451300 0.989700 4.0671 76.83 -0.2637 -0.0181 0.2456 1218.3194 0.134642 -417.971095 -417.961920 -417.960976 -418.005662 33.068 -1666.650099 -1676.001865 -1685.484781 -1551.841052 22762 gdb_22763 CC1NC(C#C)C1=NO 1.99836 1.487310 0.990120 1.2697 78.74 -0.2392 -0.0040 0.2353 1225.4850 0.133362 -417.900089 -417.890686 -417.889742 -417.934478 34.562 -1622.093195 -1631.301889 -1640.784805 -1507.172452 22763 gdb_22764 CC1NC(C#N)C1=NO 2.02108 1.499460 1.001170 4.5968 73.56 -0.2582 -0.0222 0.2360 1194.0464 0.123099 -434.006831 -433.997806 -433.996862 -434.040981 32.469 -1540.470589 -1549.027302 -1557.917222 -1431.777245 22764 gdb_22765 CC1OC(C#C)C1=NO 1.82713 1.629450 1.044630 1.3606 74.77 -0.2557 -0.0102 0.2454 1178.5418 0.120798 -437.781682 -437.772419 -437.771475 -437.816036 33.558 -1560.062675 -1568.470668 -1577.360588 -1451.857533 22765 gdb_22766 CC1OC(C#N)C1=NO 1.85410 1.636750 1.054370 3.9894 69.69 -0.2755 -0.0300 0.2455 1149.4993 0.110436 -453.886208 -453.877301 -453.876357 -453.920367 31.518 -1477.049509 -1484.791716 -1493.088640 -1375.099377 22766 gdb_22767 ON=C1C(O)CC1C#C 2.51480 1.265620 0.941510 0.8966 74.67 -0.2545 -0.0122 0.2423 1228.0084 0.121514 -437.786699 -437.777583 -437.776638 -437.820683 33.807 -1563.210888 -1571.711125 -1580.600417 -1454.773567 22767 gdb_22768 ON=C1C(O)CC1C#N 2.48984 1.280940 0.949420 4.0419 69.55 -0.2747 -0.0304 0.2442 1197.5096 0.111274 -453.893169 -453.884415 -453.883471 -453.927023 31.673 -1481.417600 -1489.255815 -1497.552739 -1379.276077 22768 gdb_22769 CC1CC(C=O)C1=NO 1.76734 1.625140 1.021680 2.2231 76.64 -0.2450 -0.0271 0.2180 1215.4439 0.145005 -439.045279 -439.035791 -439.034847 -439.080681 33.889 -1725.129545 -1735.173454 -1745.249366 -1604.211071 22769 gdb_22770 CC1NC(C=O)C1=NO 2.16400 1.380350 0.935990 2.9809 73.80 -0.2385 -0.0330 0.2055 1248.3252 0.133408 -455.081614 -455.072215 -455.071270 -455.116461 33.428 -1599.325913 -1608.536490 -1618.018779 -1484.436545 22770 gdb_22771 CC1OC(C=O)C1=NO 1.90760 1.604950 1.082470 2.9397 69.77 -0.2477 -0.0389 0.2088 1144.5099 0.120777 -474.961619 -474.952417 -474.951472 -474.996231 32.333 -1536.298909 -1544.744553 -1553.633845 -1427.999641 22771 gdb_22772 ON=C1C(O)CC1C=O 2.46671 1.256650 0.980720 3.1285 69.63 -0.2502 -0.0327 0.2175 1201.5378 0.121476 -474.966723 -474.957611 -474.956667 -475.001285 32.548 -1539.501715 -1548.003835 -1556.893755 -1431.171071 22772 gdb_22773 CC1C(CO)CC1=NO 2.33582 1.098760 0.852180 1.5485 79.44 -0.2390 0.0107 0.2496 1398.2541 0.168786 -440.227930 -440.217929 -440.216985 -440.263084 36.538 -1839.402071 -1850.901174 -1862.163078 -1704.957013 22773 gdb_22774 CCC1CC(=NO)C1C 2.35318 1.071280 0.836810 0.9438 86.61 -0.2385 0.0111 0.2496 1472.2148 0.192165 -404.307592 -404.297343 -404.296399 -404.343035 37.841 -2025.723926 -2038.845139 -2051.293036 -1878.345280 22774 gdb_22775 CCC1CC(=NO)C1O 2.30318 1.117550 0.882470 1.3831 79.32 -0.2465 -0.0016 0.2449 1390.1762 0.168805 -440.232481 -440.222511 -440.221567 -440.267625 36.485 -1842.257865 -1853.776420 -1865.038324 -1707.806532 22775 gdb_22776 CCN1CC(=NO)C1C 2.68983 1.010570 0.776650 0.8077 84.97 -0.2191 0.0072 0.2263 1511.2781 0.180065 -420.345772 -420.335612 -420.334668 -420.381003 37.021 -1901.078049 -1913.365930 -1925.220830 -1759.943744 22776 gdb_22777 COC1CC(=NO)C1C 3.00474 0.996520 0.804020 1.3156 80.55 -0.2413 0.0059 0.2472 1448.9517 0.168145 -440.223921 -440.213854 -440.212910 -440.259389 36.224 -1836.886388 -1848.344075 -1859.605979 -1702.638367 22777 gdb_22778 COC1CC(=NO)C1O 3.33396 1.016460 0.874050 1.5519 73.31 -0.2455 -0.0075 0.2379 1344.1295 0.145082 -476.147460 -476.137898 -476.136954 -476.182516 34.608 -1652.573189 -1662.570035 -1672.645947 -1531.181573 22778 gdb_22779 OCC1CC(=NO)C1O 2.31148 1.146890 0.900650 1.3467 72.12 -0.2488 -0.0034 0.2454 1315.0873 0.145227 -476.152840 -476.142985 -476.142041 -476.188026 35.292 -1655.949188 -1665.762174 -1675.838086 -1534.639148 22779 gdb_22780 CC1CC(CO)C1=NO 2.10501 1.357560 0.918050 2.1423 78.96 -0.2477 -0.0037 0.2441 1309.8230 0.169543 -440.233894 -440.224173 -440.223229 -440.268783 35.930 -1843.144535 -1854.819340 -1866.081244 -1708.533187 22780 gdb_22781 CC1NC(CO)C1=NO 2.59000 1.105930 0.874960 2.2657 75.92 -0.2391 -0.0041 0.2349 1349.8892 0.158158 -456.273137 -456.263473 -456.262529 -456.308098 35.266 -1719.165700 -1729.987092 -1740.656000 -1590.976906 22781 gdb_22782 CC1OC(CO)C1=NO 2.65320 1.113210 0.889060 2.3021 72.22 -0.2489 -0.0090 0.2399 1320.9500 0.145347 -476.154809 -476.145244 -476.144300 -476.189562 34.531 -1657.184753 -1667.179716 -1677.255628 -1535.603002 22782 gdb_22783 CCC1CC(C)C1=NO 2.12417 1.271890 0.884700 0.6600 86.27 -0.2410 0.0072 0.2481 1402.6293 0.192352 -404.309544 -404.299307 -404.298363 -404.345119 37.767 -2026.948824 -2040.077567 -2052.525463 -1879.653009 22783 gdb_22784 CCC1CC(O)C1=NO 2.31361 1.255750 0.883280 1.0673 78.86 -0.2492 -0.0044 0.2448 1349.6056 0.168996 -440.233933 -440.224088 -440.223143 -440.268787 36.375 -1843.169008 -1854.766002 -1866.027278 -1708.535697 22784 gdb_22785 CCC1NC(C)C1=NO 2.54092 1.084980 0.842610 0.9868 83.52 -0.2283 0.0038 0.2321 1444.4690 0.180873 -420.350898 -420.340750 -420.339806 -420.386172 37.165 -1904.294660 -1916.590071 -1928.444971 -1763.187338 22785 gdb_22786 CCC1OC(C)C1=NO 2.58696 1.102510 0.872810 1.0003 79.69 -0.2442 -0.0009 0.2433 1398.0515 0.168178 -440.233791 -440.223729 -440.222785 -440.269101 36.273 -1843.079902 -1854.540726 -1865.802630 -1708.732735 22786 gdb_22787 COC1CC(C)C1=NO 2.29450 1.321080 0.907000 0.8903 80.24 -0.2407 0.0013 0.2420 1329.6883 0.168462 -440.221718 -440.211730 -440.210786 -440.256763 36.184 -1835.503986 -1847.011246 -1858.273150 -1700.990529 22787 gdb_22788 COC1CC(O)C1=NO 2.01625 1.417960 1.067460 2.0315 73.22 -0.2467 -0.0172 0.2295 1202.7730 0.145295 -476.142180 -476.132668 -476.131724 -476.176858 34.474 -1649.259942 -1659.288163 -1669.364075 -1527.631127 22788 gdb_22789 OCC1CC(O)C1=NO 2.25864 1.346120 0.920880 1.3434 71.63 -0.2528 -0.0152 0.2376 1255.0243 0.146057 -476.157561 -476.148163 -476.147219 -476.191961 34.648 -1658.911658 -1669.011415 -1679.087327 -1537.108396 22789 gdb_22790 ON=C1CN=CNC1=N 2.86299 1.515890 1.055040 2.2962 74.10 -0.2427 -0.0441 0.1986 1079.3003 0.114306 -450.093741 -450.085941 -450.084997 -450.126349 29.352 -1446.403225 -1454.839456 -1463.136380 -1343.119636 22790 gdb_22791 C1C=CCC(=O)C1=NO 2.69575 1.471450 1.062970 2.5954 74.61 -0.2384 -0.0524 0.1860 1114.2048 0.123764 -437.865813 -437.857619 -437.856675 -437.899215 30.447 -1612.855635 -1621.934435 -1630.824355 -1504.053104 22791 gdb_22792 C1C=CNC(=O)C1=NO 2.85655 1.513830 1.047280 2.9068 72.93 -0.2217 -0.0461 0.1756 1087.2216 0.113553 -453.940463 -453.932634 -453.931690 -453.973074 29.603 -1511.095010 -1519.513671 -1527.810595 -1408.173494 22792 gdb_22793 C1C(=NO)C(=O)NC=N1 2.93359 1.518360 1.049640 1.0230 68.98 -0.2546 -0.0605 0.1941 1062.5078 0.102279 -469.997490 -469.989874 -469.988930 -470.029976 28.244 -1398.275795 -1405.938935 -1413.642863 -1301.653214 22793 gdb_22794 ON=C1C=CCOC1=N 3.04870 1.471870 1.001340 2.7162 77.71 -0.2331 -0.0512 0.1819 1111.9667 0.113205 -453.910064 -453.902209 -453.901265 -453.943325 29.063 -1492.019364 -1500.421710 -1508.718634 -1389.505729 22794 gdb_22795 C1CC(=O)C(=NO)C=C1 2.55581 1.488320 0.969570 3.2628 78.75 -0.2386 -0.0636 0.1750 1164.5755 0.124817 -437.877781 -437.869841 -437.868897 -437.910587 29.952 -1620.365662 -1629.603850 -1638.493770 -1511.189137 22795 gdb_22796 C1CC(=NO)C(=O)C=C1 2.76891 1.476270 1.030740 3.5340 77.23 -0.2335 -0.0683 0.1653 1123.8158 0.124875 -437.872735 -437.864842 -437.863898 -437.905410 29.894 -1617.199252 -1626.466932 -1635.356852 -1507.940523 22796 gdb_22797 C1C(=NO)C(=O)C=CN1 2.85953 1.489980 1.033670 5.1818 75.25 -0.2197 -0.0528 0.1669 1095.3314 0.113818 -453.925005 -453.917160 -453.916216 -453.957494 29.588 -1501.394976 -1509.803597 -1518.100521 -1398.396904 22797 gdb_22798 C1C=CC(=NO)C(=O)N1 2.60018 1.533860 0.970500 4.2345 76.14 -0.2382 -0.0528 0.1854 1137.3673 0.114005 -453.945884 -453.938045 -453.937101 -453.978601 29.286 -1514.496737 -1522.909122 -1531.206046 -1411.641736 22798 gdb_22799 C1C=CC(=NO)C(=O)O1 3.09962 1.481210 1.008500 3.8864 73.09 -0.2426 -0.0627 0.1799 1090.5684 0.100988 -473.811921 -473.804198 -473.803253 -473.844985 28.205 -1442.704687 -1450.301311 -1458.004611 -1346.804996 22799 gdb_22800 ON=C1CCCOC1=N 2.75283 1.453850 1.015210 3.0210 75.08 -0.2465 -0.0335 0.2130 1147.8429 0.137022 -455.112187 -455.104055 -455.103111 -455.145373 30.683 -1618.510746 -1628.516377 -1637.999293 -1502.579086 22800 gdb_22801 ON=C1COCOC1=N 2.72697 1.504180 1.088820 2.1054 67.09 -0.2565 -0.0456 0.2108 1071.1745 0.113070 -491.031890 -491.023938 -491.022994 -491.065087 29.089 -1431.790423 -1440.131272 -1448.428196 -1328.980603 22801 gdb_22802 C1CCC(=O)C(=NO)C1 2.61200 1.410830 1.024380 2.9447 76.53 -0.2347 -0.0461 0.1886 1175.2905 0.148076 -439.075507 -439.067111 -439.066167 -439.108784 31.778 -1744.097887 -1754.827036 -1764.902948 -1621.845956 22802 gdb_22803 C1CC(=NO)C(=O)NC1 2.79893 1.427190 0.995800 3.7443 74.49 -0.2332 -0.0342 0.1990 1159.5505 0.137763 -455.142377 -455.134218 -455.133274 -455.175484 30.806 -1637.455243 -1647.443931 -1656.926847 -1521.474009 22803 gdb_22804 C1CC(=NO)C(=O)OC1 2.85805 1.448490 1.005250 4.1896 70.40 -0.2521 -0.0520 0.2001 1133.5698 0.124842 -475.013344 -475.005331 -475.004386 -475.046620 29.750 -1568.756812 -1577.948564 -1586.837857 -1459.619192 22804 gdb_22805 C1CNCC(=NO)C1=O 2.64850 1.424470 1.030920 2.4528 73.73 -0.2347 -0.0499 0.1848 1146.9525 0.136938 -455.111693 -455.103420 -455.102476 -455.144885 31.104 -1618.200756 -1628.117909 -1637.600825 -1502.272861 22805 gdb_22806 C1CNCC(=O)C1=NO 2.77385 1.408490 1.002360 3.1730 73.56 -0.2273 -0.0558 0.1714 1157.6001 0.136786 -455.109686 -455.101452 -455.100508 -455.142888 31.000 -1616.941346 -1626.882971 -1636.365887 -1501.019726 22806 gdb_22807 C1COCC(=NO)C1=O 2.77110 1.422500 1.011600 1.4400 70.01 -0.2422 -0.0607 0.1815 1134.4662 0.124192 -474.988407 -474.980306 -474.979362 -475.021538 30.073 -1553.108620 -1562.245151 -1571.135071 -1443.880011 22807 gdb_22808 C1COCC(=O)C1=NO 2.86752 1.398920 0.990210 2.5919 70.11 -0.2339 -0.0676 0.1663 1142.9135 0.124061 -474.987394 -474.979280 -474.978336 -475.020656 30.115 -1552.472954 -1561.601327 -1570.491247 -1443.326548 22808 gdb_22809 C1C(=NO)C(=O)OCO1 2.99648 1.467090 1.014360 3.3154 62.94 -0.2626 -0.0642 0.1984 1084.1505 0.101136 -510.932554 -510.924859 -510.923915 -510.965537 27.964 -1381.727127 -1389.340694 -1397.044622 -1285.520585 22809 gdb_22810 CC1=CCCCC1=NO 2.64785 1.385930 0.961130 0.8177 87.60 -0.2187 -0.0211 0.1976 1247.3091 0.171842 -403.137444 -403.128748 -403.127804 -403.170584 33.876 -1919.297145 -1931.615774 -1942.877678 -1783.844307 22810 gdb_22811 CC1=CCOCC1=NO 2.27639 1.554990 0.952570 1.1495 80.89 -0.2259 -0.0278 0.1981 1211.6549 0.147384 -439.056743 -439.048095 -439.047151 -439.089952 32.558 -1732.323308 -1742.894325 -1752.970237 -1610.028707 22811 gdb_22812 CC1=CNCCC1=NO 2.72474 1.398270 0.965040 2.3908 85.59 -0.1831 -0.0062 0.1769 1216.2375 0.160729 -419.187526 -419.178835 -419.177891 -419.220546 33.635 -1802.119879 -1813.552466 -1824.221374 -1672.969114 22812 gdb_22813 C1CC(=NO)C(=NC1)N 2.73430 1.443320 1.001910 1.5908 79.68 -0.2193 -0.0313 0.1879 1172.2736 0.149509 -435.248694 -435.240343 -435.239398 -435.281478 32.677 -1691.899178 -1702.655938 -1712.731222 -1568.977695 22813 gdb_22814 CC1C=CCCC1=NO 2.25272 1.455990 1.025100 0.6490 84.22 -0.2381 0.0144 0.2525 1221.5689 0.171494 -403.131187 -403.122325 -403.121381 -403.164670 34.063 -1915.370821 -1927.585284 -1938.847188 -1780.133219 22814 gdb_22815 CC1N=COCC1=NO 2.45827 1.466680 1.059810 1.6957 73.03 -0.2486 -0.0081 0.2405 1138.7196 0.136058 -455.112891 -455.104293 -455.103349 -455.146597 31.501 -1618.952512 -1628.665724 -1638.148640 -1503.347157 22815 gdb_22816 ON=C1CCC=CC1O 2.75505 1.438450 1.012770 1.4136 76.51 -0.2454 -0.0016 0.2437 1160.2404 0.148119 -439.053889 -439.045569 -439.044624 -439.086900 32.364 -1730.532398 -1741.309237 -1751.384522 -1608.113549 22816 gdb_22817 CC1CC=CCC1=NO 2.19273 1.539790 0.964260 0.4820 83.71 -0.2392 0.0148 0.2540 1240.8626 0.171137 -403.132994 -403.124149 -403.123205 -403.166406 34.114 -1916.504730 -1928.729860 -1939.991764 -1781.222575 22817 gdb_22818 CC1OC=NCC1=NO 2.60896 1.408640 1.085860 1.7850 72.50 -0.2490 -0.0052 0.2439 1128.7952 0.136043 -455.116237 -455.107755 -455.106811 -455.149530 31.468 -1621.052157 -1630.838160 -1640.321076 -1505.187641 22818 gdb_22819 ON=C1CC=CCC1O 2.58253 1.356120 1.072060 0.9159 76.73 -0.2400 0.0035 0.2435 1160.9791 0.147819 -439.056820 -439.048268 -439.047324 -439.090080 32.708 -1732.371626 -1743.002884 -1753.078796 -1610.109028 22819 gdb_22820 CC1CCC=CC1=NO 2.57693 1.336760 1.029670 1.1033 86.76 -0.2217 -0.0277 0.1941 1222.1876 0.171871 -403.137542 -403.128817 -403.127872 -403.170650 33.849 -1919.358641 -1931.659072 -1942.920349 -1783.885723 22820 gdb_22821 CC1CNC=CC1=NO 2.67289 1.348180 1.042700 2.7493 84.32 -0.1882 -0.0090 0.1792 1187.2357 0.160773 -419.189544 -419.180852 -419.179908 -419.222499 33.563 -1803.386192 -1814.818151 -1825.487059 -1674.194640 22821 gdb_22822 CC1OCC=CC1=NO 2.71654 1.356420 1.050660 1.4164 79.86 -0.2298 -0.0352 0.1945 1168.5442 0.147498 -439.053444 -439.044923 -439.043979 -439.086425 32.481 -1730.253156 -1740.903866 -1750.979778 -1607.815482 22822 gdb_22823 ON=C1C=CCCC1O 2.37583 1.499360 0.956330 1.7292 79.95 -0.2339 -0.0369 0.1970 1201.5688 0.148343 -439.065791 -439.057413 -439.056469 -439.098547 32.453 -1738.001010 -1748.741454 -1758.817366 -1615.422147 22823 gdb_22824 ON=C1C=CNCC1O 2.46260 1.506740 0.965890 2.4993 77.54 -0.1976 -0.0179 0.1798 1167.5532 0.137318 -455.117437 -455.109112 -455.108168 -455.150034 32.168 -1621.805168 -1631.689690 -1641.172606 -1505.503905 22824 gdb_22825 CC1CCCCC1=NO 2.08841 1.495910 0.945280 0.7938 85.60 -0.2374 0.0165 0.2540 1296.1256 0.195285 -404.340804 -404.331713 -404.330769 -404.374307 35.527 -2046.564755 -2060.412624 -2072.860520 -1897.968741 22825 gdb_22826 CC1CCOCC1=NO 2.14948 1.527180 0.951500 1.2730 78.85 -0.2441 0.0057 0.2499 1248.1888 0.171267 -440.254072 -440.245208 -440.244264 -440.287466 33.951 -1855.806412 -1868.018992 -1879.280896 -1720.256938 22826 gdb_22827 CC1COCCC1=NO 2.19246 1.498330 0.956620 0.6035 78.63 -0.2374 0.0091 0.2464 1241.7441 0.171459 -440.257772 -440.248932 -440.247988 -440.291111 33.907 -1858.128195 -1870.355835 -1881.617739 -1722.544208 22827 gdb_22828 CC1OCCCC1=NO 2.23153 1.502470 0.959520 1.2545 79.04 -0.2442 0.0076 0.2518 1242.5238 0.171159 -440.258887 -440.250028 -440.249084 -440.292277 34.027 -1858.827868 -1871.043585 -1882.305489 -1723.275883 22828 gdb_22829 CC1OCOCC1=NO 2.28907 1.541680 0.971260 1.5737 71.59 -0.2533 -0.0037 0.2496 1191.3347 0.147363 -476.178267 -476.169672 -476.168728 -476.211534 32.293 -1671.904859 -1682.508506 -1692.584418 -1549.390630 22829 gdb_22830 ON=C1CCCCC1O 2.17036 1.497980 0.956750 1.8604 78.42 -0.2467 0.0045 0.2511 1241.4322 0.171859 -440.268482 -440.259696 -440.258752 -440.301703 34.150 -1864.848816 -1877.110342 -1888.372246 -1729.190783 22830 gdb_22831 ON=C1COCCC1O 2.22599 1.535940 0.966510 1.0443 71.75 -0.2520 -0.0061 0.2458 1191.4053 0.147780 -476.180574 -476.172005 -476.171061 -476.213677 32.602 -1673.352522 -1683.972485 -1694.048397 -1550.735381 22831 gdb_22832 ON=C1CCOCC1O 2.26650 1.511810 0.975390 2.2178 71.49 -0.2430 -0.0029 0.2401 1183.1980 0.148040 -476.183804 -476.175297 -476.174353 -476.216799 32.513 -1675.379377 -1686.038244 -1696.114156 -1552.694464 22832 gdb_22833 C1CC=CC(=NO)C=C1 3.25962 1.202160 0.905200 1.0218 89.08 -0.2154 -0.0420 0.1734 1266.4337 0.149384 -401.925554 -401.917466 -401.916522 -401.958435 31.264 -1786.676883 -1797.599932 -1807.675844 -1664.432482 22833 gdb_22834 C1C=CC(=NO)C=CN1 3.35956 1.212410 0.910830 2.7362 86.80 -0.1895 -0.0287 0.1608 1236.1704 0.138318 -417.975294 -417.967224 -417.966280 -418.008041 30.981 -1669.285009 -1679.330173 -1688.813089 -1553.333896 22834 gdb_22835 C1C=CC=CCC1=NO 2.78949 1.388650 1.050160 0.5413 83.75 -0.2164 -0.0237 0.1927 1155.4560 0.148836 -401.922008 -401.913925 -401.912981 -401.954735 31.407 -1784.451736 -1795.377923 -1805.453835 -1662.110699 22835 gdb_22836 C1C=CCC(=NO)C=C1 3.07923 1.238450 0.951930 1.1642 85.59 -0.2227 -0.0267 0.1960 1232.5877 0.148500 -401.919109 -401.910816 -401.909872 -401.952482 31.664 -1782.632587 -1793.426997 -1803.502909 -1660.696921 22836 gdb_22837 C1CC(=NO)C=CC=C1 3.21216 1.217590 0.924840 0.7409 89.88 -0.2128 -0.0547 0.1581 1244.7590 0.149406 -401.929289 -401.921252 -401.920308 -401.961997 31.207 -1789.020629 -1799.975681 -1810.051593 -1666.667669 22837 gdb_22838 C1CC(=NO)CCC=C1 2.74680 1.279720 0.971190 0.5239 83.78 -0.2334 0.0134 0.2468 1245.4206 0.172468 -403.124386 -403.115780 -403.114835 -403.158039 33.124 -1911.103132 -1923.478237 -1934.739514 -1775.972207 22838 gdb_22839 C1CN=COCC1=NO 2.93489 1.306770 0.994170 1.7880 73.71 -0.2433 -0.0128 0.2305 1169.8973 0.136890 -455.100148 -455.091849 -455.090905 -455.133776 30.637 -1610.956165 -1620.857002 -1630.339918 -1495.301864 22839 gdb_22840 C1CC=CCC(=NO)C1 2.74220 1.293090 0.985210 0.7600 83.79 -0.2331 0.0101 0.2432 1237.5600 0.172337 -403.123884 -403.115356 -403.114412 -403.157100 33.170 -1910.788123 -1923.212174 -1934.474078 -1775.382976 22840 gdb_22841 C1COC=NCC1=NO 3.29529 1.204170 0.931610 1.7584 73.28 -0.2404 0.0051 0.2454 1210.8271 0.136715 -455.104530 -455.096254 -455.095310 -455.137977 30.680 -1613.705909 -1623.621179 -1633.104095 -1497.938029 22841 gdb_22842 C1C=CCOCC1=NO 2.90062 1.299370 0.967110 1.4173 78.10 -0.2398 0.0009 0.2408 1210.0817 0.148124 -439.035050 -439.026691 -439.025747 -439.068392 31.606 -1718.710755 -1729.463122 -1739.539034 -1596.499613 22842 gdb_22843 C1CCC(=NO)C=CC1 2.94441 1.183850 0.895650 1.0474 87.67 -0.2241 -0.0263 0.1978 1315.1265 0.172801 -403.128680 -403.120222 -403.119278 -403.161893 32.890 -1913.797656 -1926.265632 -1937.527536 -1778.390626 22843 gdb_22844 C1CC(=NO)C=CNC1 3.16535 1.169290 0.888290 3.1658 86.95 -0.1842 -0.0057 0.1786 1292.9153 0.161857 -419.182331 -419.173877 -419.172933 -419.215394 32.690 -1798.859970 -1810.441276 -1821.110184 -1669.736188 22844 gdb_22845 C1COCC=CC1=NO 3.26179 1.167850 0.896010 0.8461 81.45 -0.2273 -0.0345 0.1929 1266.8948 0.148583 -439.045560 -439.037336 -439.036392 -439.078588 31.396 -1725.305875 -1736.142955 -1746.218868 -1602.897694 22845 gdb_22846 C1COCC(=NO)C=C1 3.13468 1.206220 0.911150 1.5017 81.17 -0.2312 -0.0349 0.1963 1257.8877 0.148873 -439.044798 -439.036642 -439.035698 -439.077703 31.241 -1724.827713 -1735.707464 -1745.783376 -1602.342349 22846 gdb_22847 C1CCCC(=NO)CC1 2.71864 1.210470 0.924460 0.8714 85.11 -0.2364 0.0172 0.2536 1319.7738 0.196199 -404.329909 -404.320943 -404.319998 -404.363817 34.690 -2039.728045 -2053.654352 -2066.101620 -1891.386172 22847 gdb_22848 C1CCOCC(=NO)C1 3.09331 1.165440 0.912110 1.1884 78.79 -0.2443 0.0085 0.2528 1293.1674 0.172092 -440.245910 -440.237240 -440.236296 -440.279414 33.149 -1850.684683 -1863.019000 -1874.280904 -1715.204235 22848 gdb_22849 C1CC(=NO)CCOC1 3.06276 1.161110 0.917010 0.8884 78.79 -0.2405 0.0128 0.2533 1286.1898 0.172152 -440.250141 -440.241505 -440.240561 -440.283499 33.141 -1853.339674 -1865.695326 -1876.957230 -1717.767609 22849 gdb_22850 C1COCOCC1=NO 3.19383 1.218000 0.947610 0.4353 72.24 -0.2468 0.0006 0.2474 1216.6614 0.148436 -476.173199 -476.164912 -476.163968 -476.206186 31.418 -1668.724644 -1679.521563 -1689.597475 -1546.034711 22850 gdb_22851 C1COCC(=NO)CO1 3.04277 1.248330 0.951870 1.7812 72.64 -0.2479 -0.0045 0.2434 1217.3205 0.148116 -476.157605 -476.149229 -476.148284 -476.190878 31.473 -1658.939268 -1669.680340 -1679.755624 -1536.428804 22851 gdb_22852 CC1=C(C(=NO)CC1)C 2.66032 1.326680 0.904850 1.4145 89.56 -0.2064 -0.0144 0.1919 1299.3064 0.169749 -403.144019 -403.134287 -403.133343 -403.179522 35.668 -1923.423017 -1935.091546 -1946.353450 -1789.452983 22852 gdb_22853 CC1=C(C)C(CN1)=NO 2.96231 1.225110 0.882060 2.2519 87.05 -0.1793 -0.0019 0.1773 1310.2734 0.158339 -419.197326 -419.187735 -419.186791 -419.231446 35.367 -1808.269467 -1819.137296 -1829.806204 -1679.808963 22853 gdb_22854 CC1=C(CCC1=NO)N 2.68394 1.349280 0.915260 3.1384 86.80 -0.1812 0.0067 0.1880 1258.6955 0.159100 -419.199131 -419.189554 -419.188610 -419.233820 35.566 -1809.402121 -1820.278735 -1830.947643 -1681.298669 22854 gdb_22855 CC1=CCC(=O)C1=NO 2.20016 1.727640 0.979380 2.6931 78.87 -0.2331 -0.0682 0.1649 1156.3556 0.123132 -437.880871 -437.872381 -437.871437 -437.914024 31.441 -1622.304665 -1631.197723 -1640.087643 -1513.345885 22855 gdb_22856 CC1=CCC(=NO)C1=O 3.03420 1.348200 0.944250 2.9554 78.20 -0.2311 -0.0688 0.1623 1195.6449 0.123234 -437.881666 -437.873082 -437.872137 -437.915115 31.375 -1622.803535 -1631.637607 -1640.526899 -1514.030497 22856 gdb_22857 CC1=CNC(=N)C1=NO 2.24902 1.744290 0.989020 2.8554 80.67 -0.1950 -0.0517 0.1433 1144.7742 0.124211 -434.046536 -434.037880 -434.036936 -434.079622 32.177 -1565.385834 -1574.174097 -1583.064017 -1456.024820 22857 gdb_22858 CC1=CNC(=O)C1=NO 2.27274 1.739360 0.991310 2.9987 75.01 -0.2088 -0.0659 0.1429 1125.9676 0.112152 -453.949163 -453.940647 -453.939703 -453.982256 31.179 -1516.554339 -1524.541901 -1532.838825 -1413.935282 22858 gdb_22859 C1C(=O)C(=NO)C(=N1)N 2.29391 1.749340 0.999100 3.4281 70.55 -0.2314 -0.0860 0.1454 1094.0943 0.101150 -469.991671 -469.983568 -469.982624 -470.024306 30.193 -1394.624320 -1401.981863 -1409.685791 -1298.095238 22859 gdb_22860 C1C(=NO)C(=O)C(=N1)N 3.16156 1.379800 0.966640 0.4999 70.80 -0.2354 -0.0896 0.1457 1126.0666 0.101199 -469.990723 -469.982557 -469.981613 -470.023434 30.254 -1394.029441 -1401.347451 -1409.051379 -1297.548050 22860 gdb_22861 CC1C(=O)C=CC1=NO 3.22110 1.240100 0.934240 2.8494 78.78 -0.2469 -0.0776 0.1693 1197.9760 0.123703 -437.885573 -437.877155 -437.876211 -437.918804 31.137 -1625.255213 -1634.193451 -1643.083371 -1516.345378 22861 gdb_22862 ON=C1C=CC(=O)C1O 3.33419 1.263240 0.942160 2.8187 72.13 -0.2524 -0.0861 0.1664 1150.2044 0.100138 -473.802402 -473.794352 -473.793408 -473.835330 29.656 -1436.731429 -1444.122857 -1451.826785 -1340.746397 22862 gdb_22863 CC1=CCC(=NO)C1O 3.21845 1.179380 0.901350 1.0282 77.89 -0.2426 -0.0015 0.2412 1277.4566 0.145956 -439.059892 -439.050608 -439.049664 -439.094107 34.276 -1734.299334 -1744.471255 -1754.547167 -1612.636007 22863 gdb_22864 CC1C(C)=CCC1=NO 3.09479 1.161560 0.892560 0.7941 84.91 -0.2301 0.0125 0.2426 1327.8297 0.169509 -403.136612 -403.127147 -403.126203 -403.170764 35.528 -1918.775057 -1930.611132 -1941.873036 -1783.957259 22864 gdb_22865 NC1=NCC(=NO)C1O 3.23101 1.233120 0.924730 1.7410 70.12 -0.2339 -0.0105 0.2234 1201.8122 0.124170 -471.174234 -471.165363 -471.164419 -471.207998 32.821 -1508.841625 -1517.494347 -1526.384267 -1399.650039 22865 gdb_22866 CC1C(=N)OCC1=NO 3.05777 1.259500 0.927350 2.4584 73.32 -0.2607 -0.0146 0.2461 1218.9099 0.135434 -455.126273 -455.117496 -455.116552 -455.160258 32.135 -1627.349838 -1636.950725 -1646.433641 -1511.919557 22866 gdb_22867 CC1C(=O)CCC1=NO 2.84071 1.255340 0.909070 2.2496 75.28 -0.2403 -0.0285 0.2118 1250.7744 0.145986 -439.084501 -439.075329 -439.074385 -439.119383 33.363 -1749.741703 -1759.983905 -1770.059817 -1628.496924 22867 gdb_22868 CC1C(=O)NCC1=NO 3.09031 1.234670 0.919520 3.2487 72.28 -0.2471 -0.0090 0.2380 1222.0600 0.135805 -455.154522 -455.145657 -455.144713 -455.188489 32.476 -1645.076339 -1654.622006 -1664.104922 -1529.634764 22868 gdb_22869 CC1C(=O)OCC1=NO 3.08403 1.255570 0.928240 3.7006 68.23 -0.2652 -0.0224 0.2428 1198.4632 0.123309 -475.028412 -475.019800 -475.018856 -475.062225 31.162 -1578.212118 -1587.027992 -1595.917912 -1469.411470 22869 gdb_22870 ON=C1COC(=N)C1O 3.13444 1.281720 0.941470 2.4072 66.53 -0.2653 -0.0237 0.2416 1167.9164 0.111896 -491.044266 -491.035874 -491.034930 -491.077835 30.683 -1439.556474 -1447.621220 -1455.918144 -1336.980088 22870 gdb_22871 ON=C1CCC(=O)C1O 2.78979 1.379980 0.986830 2.4236 68.66 -0.2557 -0.0422 0.2135 1147.3203 0.122980 -475.000040 -474.991497 -474.990553 -475.033684 31.632 -1560.408433 -1569.267605 -1578.157525 -1451.501736 22871 gdb_22872 ON=C1CNC(=O)C1O 3.19174 1.255360 0.931370 3.4880 65.49 -0.2546 -0.0195 0.2351 1172.0388 0.112444 -491.072206 -491.063799 -491.062855 -491.105726 30.846 -1457.089076 -1465.144409 -1473.441333 -1354.481942 22872 gdb_22873 ON=C1COC(=O)C1O 3.17071 1.276680 0.940960 2.9264 61.55 -0.2699 -0.0341 0.2358 1148.8029 0.099724 -510.944233 -510.935977 -510.935032 -510.977733 29.729 -1389.055805 -1396.317339 -1404.020640 -1293.173685 22873 gdb_22874 CC1C=CC(=O)C1=NO 2.29975 1.672950 1.024280 3.3936 76.85 -0.2321 -0.0711 0.1610 1128.4851 0.123737 -437.873783 -437.865466 -437.864521 -437.906803 31.003 -1617.856881 -1626.858498 -1635.747791 -1508.814643 22874 gdb_22875 CC1C=CC(=NO)C1=O 3.18940 1.239800 0.942240 3.0375 78.84 -0.2420 -0.0698 0.1722 1214.3833 0.123608 -437.877010 -437.868613 -437.867669 -437.910269 31.071 -1619.881853 -1628.833269 -1637.723189 -1510.989589 22875 gdb_22876 CN1C=CC(=NO)C1=N 3.59139 1.232470 0.923040 2.0426 81.54 -0.1970 -0.0580 0.1389 1212.7501 0.124633 -434.048541 -434.039846 -434.038902 -434.082661 31.284 -1566.643989 -1575.407780 -1584.297700 -1457.931820 22876 gdb_22877 CN1C=CC(=NO)C1=O 3.61678 1.234480 0.925750 3.3712 76.68 -0.2136 -0.0688 0.1448 1196.2448 0.112411 -453.944761 -453.936376 -453.935432 -453.977955 30.293 -1513.792044 -1521.861810 -1530.158734 -1411.236366 22877 gdb_22878 ON=C1C(O)C=CC1=O 2.34586 1.683670 1.028770 3.8729 70.04 -0.2365 -0.0737 0.1628 1083.0666 0.099788 -473.789881 -473.781635 -473.780691 -473.823029 29.974 -1428.874389 -1436.142825 -1443.846753 -1333.027409 22878 gdb_22879 ON=C1C=CC(O)C1=O 3.41212 1.229120 0.928270 2.5576 71.36 -0.2504 -0.0780 0.1724 1170.4195 0.100044 -473.796745 -473.788678 -473.787734 -473.829656 29.701 -1433.181610 -1440.562371 -1448.266299 -1337.185911 22879 gdb_22880 CC1C(O)C=CC1=NO 2.82528 1.268340 0.961860 0.9706 79.24 -0.2315 -0.0381 0.1933 1220.3938 0.147149 -439.057891 -439.048952 -439.048007 -439.091687 33.685 -1733.043689 -1743.432100 -1753.507385 -1611.117435 22880 gdb_22881 CC1C=CC(=NO)C1C 3.17517 1.167220 0.920050 1.2543 86.72 -0.2176 -0.0250 0.1927 1302.1487 0.170493 -403.131988 -403.122774 -403.121830 -403.166174 35.013 -1915.873456 -1927.867035 -1939.128939 -1781.076992 22881 gdb_22882 CC1C=CC(=NO)C1O 2.77985 1.304630 0.997670 1.1929 79.47 -0.2293 -0.0350 0.1943 1202.9864 0.147014 -439.058356 -439.049370 -439.048426 -439.092070 33.694 -1733.335480 -1743.694399 -1753.770311 -1611.357771 22882 gdb_22883 CC1N(C)C=CC1=NO 3.17119 1.197300 0.919400 2.4949 86.02 -0.1807 -0.0109 0.1698 1281.2532 0.158496 -419.180910 -419.171549 -419.170604 -419.214862 34.587 -1797.968280 -1808.980435 -1819.648716 -1669.402353 22883 gdb_22884 ON=C1C=CC(O)C1O 3.43946 1.186240 0.948950 2.1031 72.23 -0.2382 -0.0425 0.1958 1188.9012 0.123751 -474.983553 -474.974974 -474.974029 -475.017003 32.178 -1550.062692 -1558.899273 -1567.788566 -1441.034258 22884 gdb_22885 CC1C=CC(C)C1=NO 2.13584 1.548510 1.087020 0.4703 83.39 -0.2353 0.0091 0.2444 1192.2657 0.170040 -403.129368 -403.120068 -403.119123 -403.163163 35.246 -1914.229382 -1926.168996 -1937.430272 -1779.187563 22885 gdb_22886 CC1C=CC(O)C1=NO 2.15204 1.584140 1.080380 1.8094 76.91 -0.2458 -0.0083 0.2375 1152.7298 0.146558 -439.049312 -439.040264 -439.039319 -439.083010 33.952 -1727.660289 -1737.980302 -1748.055586 -1605.672539 22886 gdb_22887 ON=C1C(O)C=CC1O 2.19216 1.591780 1.067420 1.1635 70.10 -0.2524 -0.0174 0.2350 1113.2976 0.123036 -474.969798 -474.960981 -474.960036 -475.003467 32.701 -1541.431305 -1550.118540 -1559.007832 -1432.540296 22887 gdb_22888 CC1=CCC(O)C1=NO 2.21343 1.608550 0.970410 1.4821 79.74 -0.2240 -0.0294 0.1946 1197.1031 0.146727 -439.063224 -439.054119 -439.053175 -439.097375 33.906 -1736.390194 -1746.674439 -1756.750351 -1614.686706 22888 gdb_22889 CC1CC=C(C)C1=NO 2.21380 1.551980 0.984290 0.8185 86.90 -0.2138 -0.0192 0.1947 1240.9047 0.170239 -403.138844 -403.129457 -403.128513 -403.173520 35.223 -1920.175657 -1932.060678 -1943.322582 -1785.686674 22889 gdb_22890 CC1CN=C(N)C1=NO 2.27885 1.593780 1.019910 1.9225 78.77 -0.2199 -0.0325 0.1874 1172.1984 0.148155 -435.252609 -435.243582 -435.242637 -435.286713 34.023 -1694.355876 -1704.688439 -1714.763724 -1572.262705 22890 gdb_22891 CC1NC=C(C)C1=NO 2.27727 1.553000 1.007140 1.9588 84.26 -0.1816 -0.0085 0.1731 1204.7212 0.159006 -419.187825 -419.178560 -419.177616 -419.221460 34.899 -1802.307504 -1813.379901 -1824.048809 -1673.542658 22891 gdb_22892 NC1=NCC(O)C1=NO 2.30118 1.635150 1.014180 3.1357 71.69 -0.2261 -0.0437 0.1823 1125.7605 0.124664 -471.174579 -471.165839 -471.164895 -471.208476 32.690 -1509.058116 -1517.793041 -1526.682961 -1399.949989 22892 gdb_22893 CC1CCC(=O)C1=NO 2.12909 1.660810 0.971740 2.6832 77.21 -0.2306 -0.0649 0.1656 1197.6371 0.146854 -439.076391 -439.067615 -439.066671 -439.109965 32.875 -1744.652605 -1755.143301 -1765.219213 -1622.587044 22893 gdb_22894 CC1CCC(=NO)C1=O 2.79781 1.330760 0.942240 2.5123 77.60 -0.2304 -0.0654 0.1650 1234.0406 0.146917 -439.076895 -439.068091 -439.067147 -439.110550 32.836 -1744.968870 -1755.441995 -1765.517907 -1622.954137 22894 gdb_22895 CC1CNC(=O)C1=NO 2.18350 1.679720 0.982960 3.7233 73.97 -0.2340 -0.0385 0.1955 1167.8043 0.136349 -455.144805 -455.136109 -455.135165 -455.178349 32.163 -1638.978834 -1648.630550 -1658.113466 -1523.271822 22895 gdb_22896 CC1COC(=N)C1=NO 2.30246 1.582160 1.065840 2.8352 74.82 -0.2509 -0.0440 0.2069 1135.7012 0.136074 -455.118019 -455.109484 -455.108540 -455.151458 31.677 -1622.170378 -1631.923123 -1641.406039 -1506.397478 22896 gdb_22897 CC1COC(=O)C1=NO 2.31920 1.592540 1.067410 4.1723 69.69 -0.2563 -0.0588 0.1975 1116.9634 0.123942 -475.018995 -475.010576 -475.009632 -475.052445 30.754 -1572.302866 -1581.239849 -1590.129769 -1463.274432 22897 gdb_22898 CC1NCC(=O)C1=NO 2.33259 1.533350 1.048140 2.1217 73.46 -0.2192 -0.0705 0.1487 1145.4391 0.135689 -455.111278 -455.102584 -455.101640 -455.144861 32.224 -1617.940340 -1627.593311 -1637.076227 -1502.257801 22898 gdb_22899 CC1NCC(=NO)C1=O 2.82325 1.342180 1.012750 1.9180 73.72 -0.2184 -0.0703 0.1482 1172.3320 0.135798 -455.111030 -455.102309 -455.101364 -455.144735 32.174 -1617.784718 -1627.420746 -1636.903035 -1502.178735 22899 gdb_22900 CC1OCC(=O)C1=NO 2.35235 1.560220 1.040150 1.9873 70.17 -0.2389 -0.0789 0.1600 1128.9624 0.122599 -474.991084 -474.982442 -474.981498 -475.024775 31.397 -1554.788462 -1563.585511 -1572.475431 -1445.911258 22900 gdb_22901 CC1OCC(=NO)C1=O 2.88809 1.348800 1.006310 1.6394 70.39 -0.2377 -0.0786 0.1591 1157.2548 0.122707 -474.990766 -474.982091 -474.981147 -475.024567 31.360 -1554.588914 -1563.365255 -1572.255175 -1445.780736 22901 gdb_22902 CN1CCC(=NO)C1=O 2.91319 1.371010 0.955300 3.6078 76.20 -0.2346 -0.0376 0.1969 1197.9263 0.136118 -455.142615 -455.133777 -455.132833 -455.176482 31.759 -1637.604590 -1647.167199 -1656.650115 -1522.100263 22902 gdb_22903 ON=C1C(O)CCC1=O 2.13814 1.697800 0.981470 1.3494 70.01 -0.2413 -0.0760 0.1654 1143.8459 0.123343 -474.999822 -474.991301 -474.990356 -475.033171 31.588 -1560.271636 -1569.144613 -1578.033905 -1451.179823 22903 gdb_22904 ON=C1CCC(O)C1=O 2.88106 1.347530 0.949280 2.5502 70.53 -0.2455 -0.0789 0.1666 1174.8326 0.123632 -475.000834 -474.992502 -474.991557 -475.033903 31.236 -1560.906675 -1569.898251 -1578.787544 -1451.639160 22904 gdb_22905 ON=C1C(O)CNC1=N 2.16453 1.731670 0.992570 1.6101 71.81 -0.2362 -0.0406 0.1956 1131.3342 0.124879 -471.163099 -471.154579 -471.153634 -471.196334 31.838 -1501.854313 -1510.727290 -1519.616582 -1392.330774 22905 gdb_22906 ON=C1C(O)CNC1=O 2.33475 1.599540 1.052240 2.9203 66.97 -0.2394 -0.0494 0.1900 1096.2731 0.112932 -491.067254 -491.058853 -491.057909 -491.100741 30.745 -1453.981651 -1462.040749 -1470.337673 -1351.353809 22906 gdb_22907 ON=C1C(O)COC1=N 2.35415 1.599900 1.071230 2.4662 67.87 -0.2577 -0.0541 0.2035 1088.3471 0.112621 -491.041005 -491.032793 -491.031849 -491.074156 30.284 -1437.510167 -1445.687865 -1453.984789 -1334.671482 22907 gdb_22908 ON=C1C(O)COC1=O 2.37393 1.606610 1.075170 4.1801 62.70 -0.2614 -0.0690 0.1923 1068.9586 0.100482 -510.941254 -510.933167 -510.932222 -510.974383 29.356 -1387.186456 -1394.554039 -1402.257339 -1291.071530 22908 gdb_22909 CC1C(O)CCC1=NO 3.12560 1.114440 0.915770 1.7108 78.23 -0.2393 0.0095 0.2488 1298.7944 0.170144 -440.261402 -440.251960 -440.251016 -440.295487 35.670 -1860.406053 -1872.255933 -1883.517837 -1725.290187 22909 gdb_22910 CC1CCC(=NO)C1C 3.05097 1.105410 0.907270 0.8338 85.44 -0.2367 0.0129 0.2496 1359.1772 0.193748 -404.336793 -404.327176 -404.326232 -404.370949 36.813 -2044.047817 -2057.565615 -2070.013512 -1895.861566 22910 gdb_22911 CC1CCC(=NO)C1O 3.24566 1.106500 0.927980 0.8300 78.88 -0.2478 0.0010 0.2487 1305.6544 0.170350 -440.263580 -440.254218 -440.253274 -440.297560 35.449 -1861.772767 -1873.672848 -1884.934752 -1726.591013 22911 gdb_22912 CC1OCC(=NO)C1C 3.17960 1.141700 0.933290 0.9588 78.79 -0.2458 0.0045 0.2503 1296.2147 0.169662 -440.257724 -440.248327 -440.247383 -440.291694 35.253 -1858.098075 -1869.976192 -1881.238097 -1722.910046 22912 gdb_22913 CC1OCC(=NO)C1O 2.45259 1.379110 1.056070 1.5953 70.79 -0.2566 -0.0084 0.2482 1167.3875 0.146099 -476.180704 -476.171498 -476.170554 -476.214567 34.006 -1673.434099 -1683.654338 -1693.730250 -1551.293864 22913 gdb_22914 ON=C1CCC(O)C1O 3.32155 1.116180 0.932490 2.1691 71.29 -0.2529 -0.0088 0.2440 1246.9759 0.147086 -476.189784 -476.180802 -476.179858 -476.223436 34.016 -1679.131880 -1689.492681 -1699.568593 -1556.859242 22914 gdb_22915 CC1CCC(C)C1=NO 1.97494 1.574950 1.031320 0.6404 84.70 -0.2381 0.0106 0.2487 1253.9571 0.193960 -404.337603 -404.328002 -404.327057 -404.371677 36.722 -2044.556099 -2058.083938 -2070.531206 -1896.318393 22915 gdb_22916 CC1CCC(O)C1=NO 2.23827 1.475460 1.075030 1.1855 77.47 -0.2488 -0.0033 0.2455 1190.9457 0.170760 -440.262127 -440.252986 -440.252042 -440.295858 35.104 -1860.860997 -1872.899757 -1884.161661 -1725.522993 22916 gdb_22917 CC1COC(C)C1=NO 2.02424 1.611630 1.042780 1.0893 77.67 -0.2475 0.0019 0.2494 1205.6917 0.169848 -440.257680 -440.248240 -440.247296 -440.291717 35.269 -1858.070464 -1869.921599 -1881.183503 -1722.924478 22917 gdb_22918 CC1OCC(O)C1=NO 2.32128 1.499590 1.075200 1.5961 70.44 -0.2553 -0.0119 0.2434 1146.7411 0.146577 -476.180700 -476.171716 -476.170772 -476.214433 33.675 -1673.431589 -1683.791135 -1693.867047 -1551.209778 22918 gdb_22919 ON=C1C(O)CCC1O 2.08623 1.669970 1.035430 1.9368 70.45 -0.2562 -0.0145 0.2417 1147.8664 0.147157 -476.186564 -476.177626 -476.176681 -476.220089 33.850 -1677.111301 -1687.499713 -1697.574997 -1554.758969 22919 gdb_22920 CC12CCC1CC2=NO 2.70238 1.299670 1.093400 0.8646 83.04 -0.2374 0.0097 0.2470 1197.3513 0.169862 -403.089101 -403.080129 -403.079185 -403.122984 34.211 -1888.961477 -1901.106914 -1912.368818 -1753.974879 22920 gdb_22921 CC12CCN1CC2=NO 2.81179 1.306750 1.114710 1.0519 79.45 -0.2211 0.0004 0.2215 1165.8318 0.158335 -419.123415 -419.114661 -419.113717 -419.156912 33.218 -1761.889650 -1773.282703 -1783.951611 -1633.038207 22921 gdb_22922 CC12COC1CC2=NO 2.77126 1.319620 1.094680 1.4170 75.88 -0.2440 -0.0004 0.2436 1152.7064 0.146073 -439.010133 -439.001481 -439.000537 -439.043474 32.485 -1703.075114 -1713.643620 -1723.719532 -1580.863343 22922 gdb_22923 CC12OCC1CC2=NO 2.85362 1.319740 1.103090 1.9138 76.40 -0.2422 -0.0047 0.2374 1149.9923 0.146036 -439.011459 -439.002830 -439.001886 -439.044745 32.499 -1703.907191 -1714.490130 -1724.566042 -1581.660907 22923 gdb_22924 ON=C1CC2CCC12O 2.92388 1.299070 1.065660 1.1256 76.42 -0.2375 0.0001 0.2376 1161.1063 0.146591 -439.015684 -439.007119 -439.006175 -439.048964 32.820 -1706.558416 -1717.181516 -1727.257428 -1584.308368 22924 gdb_22925 ON=C1CC2OCC12O 2.97522 1.319940 1.072980 2.0567 69.17 -0.2452 -0.0122 0.2330 1114.3445 0.122669 -474.935461 -474.927186 -474.926242 -474.968424 31.138 -1519.884529 -1528.911873 -1537.801793 -1410.550498 22925 gdb_22926 CC12C(O)C1CC2=NO 2.40730 1.344780 1.116120 1.5181 76.73 -0.2259 0.0173 0.2432 1165.4241 0.145580 -439.012688 -439.003502 -439.002557 -439.046319 34.424 -1704.678399 -1714.911816 -1724.987100 -1582.648607 22926 gdb_22927 CC1C2CC(=NO)C12C 2.34798 1.316000 1.108890 1.1295 84.17 -0.2256 0.0179 0.2435 1218.6451 0.169015 -403.088205 -403.078708 -403.077764 -403.122147 35.737 -1888.399229 -1900.215224 -1911.477128 -1753.449654 22927 gdb_22928 CC1C2CC(=NO)C12O 2.40901 1.309120 1.111580 1.3561 76.80 -0.2292 0.0117 0.2409 1177.5642 0.145287 -439.008322 -438.999079 -438.998135 -439.042043 34.609 -1701.938695 -1712.136344 -1722.212256 -1579.965378 22928 gdb_22929 CC1N2CC(=NO)C12C 2.42217 1.340300 1.102610 1.1556 80.73 -0.2243 0.0046 0.2289 1194.4017 0.157320 -419.126356 -419.117001 -419.116057 -419.160202 34.902 -1763.735154 -1774.751074 -1785.419982 -1635.102711 22929 gdb_22930 CN1C2CC(=NO)C12C 2.45467 1.334570 1.132080 0.5335 80.89 -0.2309 0.0081 0.2390 1179.2235 0.157096 -419.121479 -419.112150 -419.111205 -419.155267 34.854 -1760.674792 -1771.707028 -1782.375309 -1632.005954 22930 gdb_22931 ON=C1CC2C(O)C12O 2.56705 1.315090 1.099120 1.0636 70.15 -0.2215 0.0085 0.2300 1130.5123 0.122282 -474.935798 -474.927084 -474.926140 -474.968947 32.990 -1520.095999 -1528.847867 -1537.737787 -1410.878685 22931 gdb_22932 CC12CC1C=CC2=NO 2.68774 1.510180 1.100680 1.0376 83.27 -0.2178 -0.0319 0.1859 1121.0692 0.147625 -401.915033 -401.906781 -401.905837 -401.947457 32.241 -1780.074861 -1790.894998 -1800.970910 -1657.543688 22932 gdb_22933 CC12CN1C=CC2=NO 2.83774 1.501670 1.112860 0.8381 80.14 -0.2119 -0.0335 0.1784 1093.5959 0.135775 -417.955522 -417.947381 -417.946437 -417.987891 31.409 -1656.877901 -1666.878512 -1676.361428 -1540.689590 22933 gdb_22934 CC12NC1C=CC2=NO 2.72194 1.525590 1.100120 1.7988 79.50 -0.2268 -0.0381 0.1887 1101.6074 0.136158 -417.952065 -417.943961 -417.943017 -417.984376 31.445 -1654.708603 -1664.732431 -1674.215347 -1538.483896 22934 gdb_22935 CC12OC1C=CC2=NO 2.74212 1.540900 1.099020 1.7955 75.30 -0.2392 -0.0507 0.1885 1083.9832 0.123324 -437.835784 -437.827751 -437.826807 -437.868111 30.778 -1594.012167 -1603.191996 -1612.081916 -1484.535064 22935 gdb_22936 ON=C1C=CC2CC12O 2.77767 1.522980 1.112610 1.0173 76.26 -0.2272 -0.0409 0.1863 1072.8374 0.123755 -437.836311 -437.828257 -437.827313 -437.868645 31.164 -1594.342864 -1603.509516 -1612.399436 -1484.870154 22936 gdb_22937 CC12CC1CCC2=NO 2.49483 1.488580 1.065600 0.9197 82.77 -0.2269 0.0182 0.2451 1176.5695 0.171190 -403.121722 -403.113055 -403.112111 -403.154603 33.937 -1909.431448 -1921.768275 -1933.030179 -1773.816086 22937 gdb_22938 CC12CC1OCC2=NO 2.56104 1.512420 1.081170 1.0260 75.62 -0.2305 0.0056 0.2362 1129.8402 0.146640 -439.033973 -439.025405 -439.024461 -439.066940 32.616 -1718.034928 -1728.656146 -1738.732058 -1595.588470 22938 gdb_22939 CC12NC1CCC2=NO 2.53709 1.502280 1.065730 1.7222 79.32 -0.2287 0.0128 0.2415 1155.9015 0.159802 -419.163993 -419.155467 -419.154523 -419.196786 33.127 -1787.352710 -1798.888835 -1809.557743 -1658.059501 22939 gdb_22940 CC12OC1CCC2=NO 2.55811 1.515590 1.066150 1.7805 75.52 -0.2439 0.0014 0.2454 1137.9733 0.146924 -439.050032 -439.041556 -439.040612 -439.082888 32.436 -1728.112095 -1738.791043 -1748.866955 -1605.595983 22940 gdb_22941 ON=C1CCC2CC12O 2.57927 1.509070 1.075490 1.4196 76.02 -0.2233 0.0061 0.2294 1125.8765 0.147259 -439.044538 -439.036017 -439.035073 -439.077445 32.884 -1724.664561 -1735.315271 -1745.391183 -1602.180452 22941 gdb_22942 ON=C1COC2CC12O 2.63811 1.519940 1.091810 1.6541 68.61 -0.2344 -0.0040 0.2304 1082.6821 0.122554 -474.954285 -474.945799 -474.944854 -474.987488 31.639 -1531.696758 -1540.591698 -1549.480991 -1422.513330 22942 gdb_22943 ON=C1CCC1CC#C 2.27627 1.203580 0.826750 1.1993 81.70 -0.2424 0.0042 0.2466 1370.9584 0.145140 -401.861256 -401.851824 -401.850880 -401.896252 34.560 -1746.329309 -1756.408986 -1766.484898 -1625.412090 22943 gdb_22944 ON=C1CCC1CC#N 2.28209 1.213040 0.831910 4.4635 76.76 -0.2551 -0.0082 0.2470 1338.7344 0.135055 -417.969669 -417.960655 -417.959711 -418.004383 32.360 -1665.755271 -1675.208067 -1684.690983 -1551.038468 22944 gdb_22945 ON=C1CNC1CC#C 4.15048 0.851390 0.730120 1.2935 79.37 -0.2337 -0.0038 0.2299 1492.3015 0.133988 -417.900682 -417.891429 -417.890485 -417.935254 33.753 -1622.465308 -1631.768129 -1641.251045 -1507.659398 22945 gdb_22946 ON=C1CNC1CC#N 4.12724 0.854300 0.731670 4.1827 74.16 -0.2487 -0.0175 0.2312 1459.0712 0.123796 -434.009159 -434.000293 -433.999349 -434.043566 31.609 -1541.931430 -1550.587917 -1559.477837 -1433.399356 22946 gdb_22947 ON=C1COC1CC#C 4.35646 0.850120 0.738510 1.6081 75.81 -0.2501 -0.0107 0.2393 1467.9467 0.121268 -437.779516 -437.770371 -437.769427 -437.814101 32.822 -1558.703491 -1567.185530 -1576.075450 -1450.643303 22947 gdb_22948 ON=C1COC1CC#N 4.32887 0.851390 0.738660 5.0726 70.57 -0.2681 -0.0250 0.2431 1437.4155 0.111065 -453.886676 -453.877917 -453.876973 -453.921093 30.691 -1477.343184 -1485.178261 -1493.475185 -1375.554949 22948 gdb_22949 ON=C1CCC1OC=N 2.46953 1.130970 0.812090 3.2731 75.47 -0.2567 -0.0166 0.2401 1375.1734 0.134265 -455.080814 -455.071597 -455.070653 -455.116198 32.421 -1598.823906 -1608.148690 -1617.631606 -1484.271511 22949 gdb_22950 ON=C1CCC1CC=O 2.45113 1.051180 0.768320 3.0587 77.04 -0.2437 -0.0184 0.2253 1438.5270 0.145323 -439.040506 -439.031116 -439.030171 -439.075921 33.309 -1722.134445 -1732.239850 -1742.315134 -1601.224128 22950 gdb_22951 ON=C1CNC1CC=O 3.74792 0.817270 0.695160 3.0542 74.21 -0.2378 -0.0239 0.2139 1542.0776 0.133906 -455.077444 -455.068142 -455.067198 -455.112947 32.560 -1596.709201 -1605.980646 -1615.463562 -1482.231479 22951 gdb_22952 ON=C1COC1CC=O 3.96025 0.812710 0.699870 3.2551 70.57 -0.2499 -0.0288 0.2211 1521.1395 0.121200 -474.957097 -474.947908 -474.946964 -474.992523 31.666 -1533.461314 -1541.915115 -1550.805035 -1425.672838 22952 gdb_22953 ON=C1CCC1NC=O 3.18604 0.942540 0.781890 3.3914 75.38 -0.2467 -0.0057 0.2411 1424.0990 0.135063 -455.114346 -455.105254 -455.104310 -455.149457 32.458 -1619.865538 -1629.268760 -1638.751676 -1505.141832 22953 gdb_22954 ON=C1CCC1OC=O 2.61830 1.047740 0.782430 4.0523 71.25 -0.2630 -0.0219 0.2411 1393.7954 0.122014 -474.983798 -474.974781 -474.973837 -475.019415 31.379 -1550.216431 -1558.778164 -1567.668084 -1442.547810 22954 gdb_22955 CC#CC1CCC1=NO 2.70790 0.896100 0.712410 0.7670 85.84 -0.2390 0.0060 0.2449 1602.7596 0.145139 -401.872221 -401.862231 -401.861286 -401.910158 34.702 -1753.209945 -1762.939472 -1773.014757 -1634.138230 22955 gdb_22956 CC#CC1NCC1=NO 2.78069 0.891240 0.712030 0.8034 82.49 -0.2346 0.0010 0.2356 1586.3564 0.133867 -417.906200 -417.896432 -417.895488 -417.942572 33.909 -1625.927902 -1634.907556 -1644.390472 -1512.251509 22956 gdb_22957 CC#CC1OCC1=NO 2.83158 0.892270 0.726750 1.4745 78.77 -0.2520 -0.0055 0.2465 1552.8230 0.121201 -437.786196 -437.776530 -437.775585 -437.822924 32.957 -1562.895251 -1571.050358 -1579.939650 -1456.179815 22957 gdb_22958 CCCC1CCC1=NO 2.31814 0.985980 0.730660 0.6915 86.95 -0.2408 0.0085 0.2493 1612.4805 0.192547 -404.307233 -404.297022 -404.296078 -404.343256 37.148 -2025.498651 -2038.643709 -2051.091605 -1878.483960 22958 gdb_22959 CCCC1NCC1=NO 3.41362 0.773880 0.663510 1.0886 84.18 -0.2288 0.0043 0.2332 1732.0722 0.181375 -420.344976 -420.334943 -420.333999 -420.380633 36.330 -1900.578551 -1912.946126 -1924.801026 -1759.711566 22959 gdb_22960 CCCC1OCC1=NO 3.58733 0.772210 0.673320 0.9611 80.50 -0.2461 -0.0012 0.2449 1702.0030 0.168700 -440.225735 -440.215821 -440.214877 -440.261345 35.415 -1838.024689 -1849.578385 -1860.840289 -1703.865775 22960 gdb_22961 CCOC1CCC1=NO 2.45817 1.033330 0.769880 0.6173 80.70 -0.2435 -0.0002 0.2433 1514.4436 0.168506 -440.225466 -440.215518 -440.214574 -440.261349 35.563 -1837.855889 -1849.388250 -1860.650154 -1703.868285 22961 gdb_22962 COCC1CCC1=NO 3.38573 0.846150 0.727940 0.8311 80.44 -0.2389 0.0045 0.2434 1576.5726 0.168746 -440.217701 -440.207620 -440.206675 -440.254737 35.355 -1832.983282 -1844.432184 -1855.693460 -1699.719196 22962 gdb_22963 COCC1NCC1=NO 3.75804 0.849130 0.732710 1.3574 76.93 -0.2268 -0.0015 0.2253 1539.2234 0.157662 -456.254939 -456.245100 -456.244156 -456.290717 34.611 -1707.746291 -1718.457869 -1729.126777 -1580.070172 22963 gdb_22964 COCC1OCC1=NO 3.62334 0.809980 0.695740 1.9564 73.78 -0.2490 -0.0061 0.2429 1605.8864 0.144755 -476.135489 -476.125802 -476.124858 -476.171042 33.653 -1645.061279 -1654.979686 -1665.055598 -1523.981535 22964 gdb_22965 OCCC1CCC1=NO 2.35397 0.974990 0.725250 1.6533 79.44 -0.2454 0.0040 0.2494 1552.3511 0.169272 -440.227683 -440.217731 -440.216787 -440.263414 35.870 -1839.247077 -1850.776927 -1862.038831 -1705.164091 22965 gdb_22966 OCCC1NCC1=NO 3.47408 0.765090 0.657330 1.7240 76.58 -0.2327 0.0000 0.2327 1669.3610 0.158046 -456.264975 -456.255187 -456.254243 -456.300451 35.042 -1714.043971 -1724.787553 -1735.456461 -1586.178345 22966 gdb_22967 OCCC1OCC1=NO 3.65364 0.762980 0.665690 1.8419 72.95 -0.2491 -0.0054 0.2436 1641.9224 0.145329 -476.145435 -476.135744 -476.134800 -476.180918 34.158 -1651.302484 -1661.218381 -1671.294293 -1530.178814 22967 gdb_22968 C#CC(=NO)C1CCC1 2.03447 1.387530 0.948470 0.6638 83.89 -0.2366 -0.0306 0.2061 1271.2247 0.146195 -401.861458 -401.852338 -401.851394 -401.896046 33.912 -1746.456066 -1756.731526 -1766.807438 -1625.282823 22968 gdb_22969 ON=C(C#C)C1CCO1 2.89729 1.173800 0.955190 1.7106 76.30 -0.2452 -0.0414 0.2038 1235.8008 0.122158 -437.782844 -437.773867 -437.772923 -437.817430 32.166 -1560.791841 -1569.379301 -1578.269221 -1452.732281 22969 gdb_22970 C#CC(=NO)C1COC1 2.12956 1.393620 0.960160 1.4147 76.24 -0.2455 -0.0400 0.2055 1213.1769 0.122315 -437.777744 -437.768754 -437.767810 -437.812883 32.078 -1557.591545 -1566.170848 -1575.060768 -1449.878997 22970 gdb_22971 [O-]N=C(C#N)C1CC[NH2+]1 2.99244 0.833630 0.671870 6.6366 80.76 -0.2335 -0.1059 0.1276 1603.7892 0.122088 -434.005677 -433.995946 -433.995001 -434.041491 33.363 -1539.746444 -1547.860135 -1556.749428 -1432.097275 22971 gdb_22972 [O-]N=C(C#N)C1C[NH2+]C1 2.76481 1.215730 0.966620 7.2607 76.64 -0.2352 -0.0716 0.1637 1209.7813 0.125855 -433.989832 -433.981707 -433.980763 -434.023133 29.411 -1529.803564 -1538.925034 -1547.814954 -1420.577465 22972 gdb_22973 [O-]N=C(C=O)C1CC[NH2+]1 2.86425 0.990080 0.842650 4.8557 81.08 -0.2146 -0.1040 0.1105 1385.1993 0.132555 -455.072000 -455.062008 -455.061064 -455.107983 34.340 -1593.293042 -1602.131506 -1611.614422 -1479.116524 22973 gdb_22974 [O-]N=C(C=O)C1C[NH2+]C1 2.16269 1.337050 0.946660 14.0608 81.62 -0.1474 -0.0254 0.1220 1235.9713 0.134829 -455.009993 -455.001552 -455.000608 -455.043768 30.723 -1554.383091 -1564.194822 -1573.677738 -1438.821034 22974 gdb_22975 CCC(=NO)C1CCC1 1.86756 1.419880 0.892550 0.6583 85.58 -0.2356 0.0141 0.2497 1377.2553 0.193442 -404.303289 -404.293447 -404.292503 -404.338439 36.658 -2023.023755 -2036.400364 -2048.848260 -1875.461249 22975 gdb_22976 CCC(=NO)C1CCO1 2.22853 1.288880 0.893870 1.3904 77.85 -0.2402 0.0120 0.2522 1346.1906 0.169098 -440.227432 -440.217606 -440.216662 -440.263110 35.140 -1839.089572 -1850.698489 -1861.960393 -1704.973328 22976 gdb_22977 CCC(=NO)C1COC1 2.63192 1.094670 0.866390 1.9695 77.86 -0.2430 0.0039 0.2469 1377.2481 0.169648 -440.221714 -440.211948 -440.211004 -440.257428 34.846 -1835.501476 -1847.148043 -1858.409947 -1701.407822 22977 gdb_22978 C1CC(C1)C(=NO)CO 3.13023 0.972500 0.819180 1.4889 78.60 -0.2512 -0.0002 0.2510 1441.5332 0.170352 -440.226181 -440.216754 -440.215810 -440.260945 34.981 -1838.304558 -1850.163851 -1861.425755 -1703.614771 22978 gdb_22979 OCC(=N[O-])C1CC[NH2+]1 2.10408 1.134460 0.858130 2.4536 81.15 -0.2209 -0.1020 0.1188 1387.5800 0.157167 -456.260294 -456.250008 -456.249064 -456.296251 36.334 -1711.106601 -1721.537684 -1732.206592 -1583.542807 22979 gdb_22980 OCC(=N[O-])C1C[NH2+]C1 2.08995 1.665210 1.166120 9.4578 77.75 -0.1253 0.0131 0.1384 1102.3289 0.159791 -456.202281 -456.193909 -456.192965 -456.235039 32.641 -1674.702922 -1686.335056 -1697.003964 -1545.131726 22980 gdb_22981 CC(=O)C1CCC1=NO 2.41123 1.259250 0.929820 2.2225 76.96 -0.2388 -0.0204 0.2184 1275.1322 0.144880 -439.055381 -439.045850 -439.044906 -439.090758 34.067 -1731.468641 -1741.485567 -1751.561479 -1610.534479 22981 gdb_22982 CC(=NO)C1CCC1=O 2.78845 1.136040 0.911020 2.1874 76.72 -0.2309 -0.0257 0.2052 1298.7332 0.144891 -439.058328 -439.048823 -439.047879 -439.093564 34.144 -1733.317910 -1743.351151 -1753.427063 -1612.295269 22982 gdb_22983 CC(=NO)C1CNC1=O 2.85967 1.155220 0.921510 3.0327 73.10 -0.2364 0.0046 0.2410 1260.1367 0.134563 -455.128096 -455.118753 -455.117809 -455.162984 33.255 -1628.493787 -1637.739504 -1647.222420 -1513.630147 22983 gdb_22984 CC(=NO)C1COC1=N 2.91995 1.145230 0.914710 1.9312 73.24 -0.2493 0.0007 0.2500 1266.3679 0.134576 -455.103162 -455.094026 -455.093082 -455.137899 32.709 -1612.847477 -1622.223089 -1631.706005 -1497.889083 22984 gdb_22985 CC(=NO)C1COC1=O 2.95102 1.141490 0.916030 3.5178 68.38 -0.2524 -0.0101 0.2422 1247.0783 0.122598 -475.007663 -474.998685 -474.997741 -475.042348 31.648 -1565.191934 -1573.778139 -1582.668059 -1456.938474 22985 gdb_22986 CC(=O)C1NCC1=NO 2.50411 1.168650 0.968020 2.9681 73.15 -0.2312 -0.0210 0.2103 1257.8364 0.133619 -455.087920 -455.078511 -455.077567 -455.123223 33.344 -1603.282985 -1612.487287 -1621.970203 -1488.679761 22986 gdb_22987 CC(=NO)C1NCC1=O 2.63655 1.216940 0.931060 2.5014 72.73 -0.2431 -0.0239 0.2192 1259.3687 0.133344 -455.089862 -455.080368 -455.079424 -455.125642 33.427 -1604.501607 -1613.652571 -1623.135487 -1490.197706 22987 gdb_22988 CC(=O)C1OCC1=NO 2.50623 1.253620 0.946510 3.3876 69.89 -0.2409 -0.0296 0.2113 1232.7511 0.120807 -474.966215 -474.956935 -474.955991 -475.001146 32.419 -1539.182941 -1547.579639 -1556.469559 -1431.083848 22988 gdb_22989 NC(=O)C1CCC1=NO 2.62088 1.252870 0.900720 2.9255 72.96 -0.2398 -0.0097 0.2301 1253.4505 0.135144 -455.128494 -455.119434 -455.118490 -455.163085 33.220 -1628.743535 -1638.166838 -1647.649754 -1513.693525 22989 gdb_22990 NC(=O)C1NCC1=NO 2.77648 1.226840 0.887490 3.7407 69.65 -0.2286 -0.0137 0.2149 1244.2751 0.123709 -471.160433 -471.151470 -471.150526 -471.194707 32.646 -1500.181374 -1508.776365 -1517.666285 -1391.309817 22990 gdb_22991 NC(=O)C1OCC1=NO 2.73623 1.252760 0.916000 4.6588 66.04 -0.2420 -0.0213 0.2207 1209.0873 0.110940 -491.037396 -491.028536 -491.027592 -491.071771 31.719 -1435.245487 -1443.016559 -1451.313483 -1333.174873 22991 gdb_22992 CC(C)C1CCC1=NO 2.56824 1.114360 0.817250 0.7182 86.72 -0.2409 0.0083 0.2492 1452.4765 0.192186 -404.308206 -404.298064 -404.297120 -404.343418 37.747 -2026.109217 -2039.297573 -2051.745470 -1878.585616 22992 gdb_22993 CC(C)C1NCC1=NO 2.64386 1.116100 0.824630 1.0319 83.46 -0.2295 0.0030 0.2325 1425.8243 0.180979 -420.346838 -420.336854 -420.335910 -420.381748 36.971 -1901.746973 -1914.145296 -1926.000196 -1760.411239 22993 gdb_22994 CC(C)C1OCC1=NO 2.71364 1.116750 0.834310 1.1045 79.69 -0.2463 -0.0024 0.2439 1399.8575 0.168349 -440.227677 -440.217797 -440.216852 -440.262545 36.060 -1839.243312 -1850.818343 -1862.079619 -1704.618786 22994 gdb_22995 CC(O)C1CCC1=NO 2.18962 1.302960 0.999770 1.2473 78.90 -0.2494 0.0002 0.2496 1273.2218 0.169107 -440.235874 -440.226175 -440.225231 -440.270592 36.165 -1844.387003 -1856.075613 -1867.337517 -1709.668351 22995 gdb_22996 CC(O)C1NCC1=NO 2.23765 1.288360 0.999980 2.4265 75.48 -0.2310 -0.0054 0.2256 1257.7859 0.157515 -456.270395 -456.260718 -456.259774 -456.305187 35.586 -1717.445070 -1728.258305 -1738.927213 -1589.150227 22996 gdb_22997 CC(O)C1OCC1=NO 3.08700 1.041580 0.921020 2.0440 71.81 -0.2491 -0.0093 0.2398 1301.4049 0.145134 -476.151925 -476.142438 -476.141494 -476.186564 34.519 -1655.375017 -1665.418926 -1675.494838 -1533.721730 22997 gdb_22998 CC(=NO)C1CCC1O 2.40590 1.284440 1.002520 2.1817 78.21 -0.2413 0.0018 0.2431 1256.1384 0.169521 -440.238262 -440.228665 -440.227721 -440.273260 35.614 -1845.885494 -1857.638111 -1868.900015 -1711.342545 22998 gdb_22999 CC(=NO)C1NCC1O 3.17007 1.006020 0.939360 1.6707 76.24 -0.2372 0.0054 0.2426 1320.8430 0.158260 -456.273645 -456.264165 -456.263221 -456.308194 35.120 -1719.484474 -1730.421328 -1741.090236 -1591.037147 22999 gdb_23000 CC(=NO)C1OCC1O 2.74556 1.262030 0.939230 1.5426 71.52 -0.2530 -0.0070 0.2461 1240.7607 0.145138 -476.156450 -476.146874 -476.145930 -476.191973 34.145 -1658.214495 -1668.202556 -1678.278468 -1537.115926 23000 gdb_23001 CC1CCC1C(C)=NO 2.72743 1.064560 0.972990 0.5854 85.36 -0.2360 0.0164 0.2524 1356.8878 0.192364 -404.308490 -404.298292 -404.297347 -404.344040 37.533 -2026.287429 -2039.440646 -2051.887914 -1878.975927 23001 gdb_23002 CC1COC1C(C)=NO 2.91821 1.052980 0.971430 1.6942 78.76 -0.2407 0.0002 0.2409 1316.3081 0.168763 -440.229562 -440.219645 -440.218701 -440.265141 35.713 -1840.426166 -1851.977979 -1863.239883 -1706.247799 23002 gdb_23003 CC1OCC1C(C)=NO 2.69904 1.107970 0.983800 1.9008 77.99 -0.2412 0.0058 0.2470 1298.0989 0.168631 -440.231192 -440.221230 -440.220286 -440.266977 35.738 -1841.449006 -1852.972581 -1864.234485 -1707.399906 23003 gdb_23004 CC1CC1C(=NO)C#C 2.36657 1.171940 1.002900 0.4394 84.12 -0.2327 -0.0337 0.1990 1281.2105 0.144813 -401.862423 -401.852773 -401.851829 -401.897245 35.655 -1747.061612 -1757.004492 -1767.080404 -1626.035206 23004 gdb_23005 CC1NC1C(=NO)C#C 2.56296 1.168930 0.972790 1.1399 80.83 -0.2319 -0.0347 0.1972 1266.3793 0.133488 -417.902385 -417.892902 -417.891958 -417.936883 34.791 -1623.533955 -1632.692449 -1642.175365 -1508.681611 23005 gdb_23006 CN1CC1C(=NO)C#C 2.44360 1.207300 1.016560 1.1231 81.01 -0.2285 -0.0445 0.1840 1237.7156 0.133099 -417.891476 -417.882017 -417.881072 -417.926209 34.576 -1616.688460 -1625.862014 -1635.344302 -1501.983580 23006 gdb_23007 ON=C(C#C)C1CC1O 2.63213 1.205330 0.952520 1.6237 78.24 -0.2346 -0.0467 0.1879 1235.5917 0.121409 -437.787035 -437.777973 -437.777029 -437.820989 33.968 -1563.421731 -1571.955853 -1580.845773 -1454.965585 23007 gdb_23008 CC1CC1C(CO)=NO 2.52098 1.139330 0.968580 1.1346 79.42 -0.2394 -0.0052 0.2342 1309.0784 0.169587 -440.224455 -440.214663 -440.213718 -440.259181 36.564 -1837.221478 -1848.851730 -1860.113006 -1702.507846 23008 gdb_23009 CCC(=NO)C1CC1C 2.39329 1.108770 0.969450 0.5857 85.90 -0.2317 0.0159 0.2476 1387.2342 0.192453 -404.302591 -404.292307 -404.291363 -404.337841 38.324 -2022.585754 -2035.685004 -2048.132900 -1875.085998 23009 gdb_23010 CCC(=NO)C1CC1O 2.02676 1.342200 0.939270 0.9268 78.20 -0.2346 0.0103 0.2449 1317.6487 0.167983 -440.223273 -440.212931 -440.211986 -440.259438 37.423 -1836.479762 -1847.764884 -1859.026160 -1702.669115 23010 gdb_23011 CCC(=NO)C1CN1C 2.48941 1.088930 0.943560 1.0835 82.97 -0.2241 -0.0029 0.2212 1377.2121 0.180550 -420.335761 -420.325523 -420.324579 -420.371601 37.266 -1894.796056 -1907.034992 -1918.889892 -1754.043905 23011 gdb_23012 CCC(=NO)C1NC1C 2.21294 1.217800 0.990080 1.3356 81.85 -0.2421 0.0079 0.2500 1322.9707 0.180883 -420.345685 -420.335391 -420.334447 -420.381585 37.463 -1901.023455 -1913.227250 -1925.082150 -1760.308955 23012 gdb_23013 CCC(=NO)C1OC1C 1.99742 1.268680 0.978560 1.2774 78.46 -0.2440 0.0047 0.2487 1328.6666 0.167635 -440.231194 -440.220911 -440.219967 -440.267074 36.925 -1841.450261 -1852.772406 -1864.034310 -1707.460774 23013 gdb_23014 CC(=NO)C1CC1C#C 2.26250 1.209690 1.066810 0.7746 81.57 -0.2321 0.0074 0.2395 1238.7817 0.144394 -401.865300 -401.855450 -401.854505 -401.900787 35.876 -1748.866955 -1758.684334 -1768.759618 -1628.257843 23014 gdb_23015 CC(=NO)C1CC1C#N 2.36809 1.319720 0.911800 4.4735 76.54 -0.2515 -0.0011 0.2504 1260.3430 0.134066 -417.969081 -417.959532 -417.958587 -418.005067 33.677 -1665.386296 -1674.503374 -1683.985662 -1551.467684 23015 gdb_23016 CC(=NO)C1NC1C#C 2.84542 1.058920 0.902330 1.2308 79.62 -0.2334 0.0024 0.2358 1309.9712 0.133319 -417.904077 -417.894579 -417.893635 -417.938704 34.859 -1624.595701 -1633.744782 -1643.227698 -1509.824305 23016 gdb_23017 CC(=NO)C1NC1C#N 2.91357 1.061440 0.905170 4.2095 74.41 -0.2506 -0.0131 0.2375 1281.2901 0.122940 -434.010075 -434.000910 -433.999966 -434.044628 32.789 -1542.506228 -1550.975090 -1559.865010 -1434.065770 23017 gdb_23018 CC(=NO)C1CC1C=O 2.47306 1.162710 0.846540 3.6083 77.55 -0.2393 -0.0080 0.2313 1348.9548 0.144687 -439.044129 -439.034381 -439.033437 -439.080114 34.526 -1724.407910 -1734.288666 -1744.364578 -1603.855273 23018 gdb_23019 CC(=NO)C1CN1C=O 2.57153 1.092240 1.004000 3.5891 73.45 -0.2510 -0.0185 0.2325 1261.5049 0.133318 -455.093538 -455.083949 -455.083005 -455.129320 33.368 -1606.808331 -1615.899681 -1625.382597 -1492.505684 23019 gdb_23020 CC(=NO)C1NC1C=O 2.41620 1.218290 0.861530 3.4999 73.74 -0.2434 -0.0168 0.2266 1309.9770 0.133262 -455.082360 -455.072768 -455.071824 -455.118100 33.725 -1599.794035 -1608.883503 -1618.366419 -1485.465033 23020 gdb_23021 CC(=NO)C1CC1CO 2.71941 0.977500 0.769700 1.7721 79.30 -0.2371 0.0104 0.2475 1492.9396 0.168307 -440.224813 -440.214351 -440.213407 -440.261488 37.225 -1837.446126 -1848.655947 -1859.917851 -1703.955509 23021 gdb_23022 CC(=NO)C1NC1CO 2.67189 0.987070 0.811320 2.1497 75.22 -0.2451 0.0028 0.2480 1439.0304 0.157197 -456.268907 -456.258630 -456.257686 -456.306314 36.129 -1716.511336 -1726.948066 -1737.616974 -1589.857430 23022 gdb_23023 CC(=NO)C1OC1CO 3.59083 0.828920 0.779090 1.4273 73.02 -0.2471 -0.0081 0.2390 1485.3246 0.144845 -476.151442 -476.141628 -476.140684 -476.186901 35.232 -1655.071930 -1664.910644 -1674.986556 -1533.933200 23023 gdb_23024 CCC1CC1C(C)=NO 2.69529 0.971280 0.767350 0.5033 86.49 -0.2338 0.0149 0.2486 1559.7822 0.191552 -404.304200 -404.293471 -404.292527 -404.341283 38.558 -2023.595416 -2036.415425 -2048.863321 -1877.245884 23024 gdb_23025 CCC1NC1C(C)=NO 3.39216 0.822460 0.773440 1.1691 84.30 -0.2301 0.0098 0.2399 1578.4480 0.180899 -420.349023 -420.338793 -420.337848 -420.384637 37.453 -1903.118080 -1915.362036 -1927.216308 -1762.224112 23025 gdb_23026 CCC1OC1C(C)=NO 3.50118 0.835680 0.782720 1.4524 80.49 -0.2400 -0.0016 0.2384 1543.0001 0.168055 -440.231574 -440.221421 -440.220477 -440.267262 36.705 -1841.688714 -1853.092435 -1864.354339 -1707.578746 23026 gdb_23027 CCN1CC1C(C)=NO 2.65059 0.963490 0.902350 0.9671 83.47 -0.2249 -0.0019 0.2230 1447.6238 0.179956 -420.339967 -420.329522 -420.328577 -420.376379 37.466 -1897.435359 -1909.544400 -1921.398673 -1757.042143 23027 gdb_23028 COC1CC1C(C)=NO 2.61163 1.040990 0.915530 0.8681 80.60 -0.2197 0.0147 0.2344 1368.3175 0.168208 -440.219683 -440.209549 -440.208604 -440.255212 36.725 -1834.227005 -1845.642648 -1856.903925 -1700.017262 23028 gdb_23029 CC(=NO)C1=CCCC1 3.72613 0.972750 0.789150 0.4489 89.12 -0.2161 -0.0215 0.1946 1454.7401 0.170577 -403.137766 -403.128359 -403.127415 -403.172986 34.448 -1919.499203 -1931.371673 -1942.633577 -1785.351584 23029 gdb_23030 CC(=NO)C1=CCOC1 3.86449 0.980650 0.793800 1.9125 82.07 -0.2234 -0.0324 0.1910 1400.0397 0.146329 -439.054116 -439.044838 -439.043894 -439.089369 32.869 -1730.674842 -1740.850528 -1750.926440 -1609.662869 23030 gdb_23031 CC(=NO)C1=NCCN1 3.90694 1.032410 0.832140 2.1995 80.38 -0.2152 -0.0317 0.1835 1361.0342 0.148247 -435.248597 -435.239639 -435.238695 -435.282605 32.714 -1691.838310 -1702.214171 -1712.290083 -1569.684898 23031 gdb_23032 CC(=NO)C1=NCCO1 3.98503 1.041900 0.838880 0.9948 76.97 -0.2379 -0.0357 0.2022 1339.0388 0.135493 -455.124535 -455.115535 -455.114590 -455.159315 31.595 -1626.259227 -1635.720180 -1645.202469 -1511.327816 23032 gdb_23033 CC(=NO)C1CC=CC1 3.50210 1.007260 0.851680 0.4855 83.24 -0.2349 0.0179 0.2528 1383.3351 0.170210 -403.125842 -403.116516 -403.115571 -403.160769 34.412 -1912.016785 -1923.940084 -1935.201360 -1777.685306 23033 gdb_23034 CC(=NO)C1CN=CO1 4.19337 0.961320 0.946190 1.3971 72.42 -0.2502 -0.0059 0.2443 1272.2884 0.135443 -455.118511 -455.109614 -455.108670 -455.153406 31.515 -1622.479113 -1632.004699 -1641.487615 -1507.619865 23034 gdb_23035 CC(=NO)C1CCC=C1 3.44066 1.007770 0.858070 0.4995 84.02 -0.2392 0.0134 0.2526 1389.3076 0.170263 -403.125272 -403.115963 -403.115019 -403.160058 34.417 -1911.659105 -1923.593071 -1934.854976 -1777.239147 23035 gdb_23036 CC(=NO)C1COC=N1 3.39968 1.096900 0.918120 1.0838 71.94 -0.2500 0.0026 0.2525 1260.0188 0.135540 -455.117345 -455.108370 -455.107425 -455.152903 31.484 -1621.747437 -1631.224078 -1640.706367 -1507.304228 23036 gdb_23037 CC(=NO)C1OCC=C1 4.10279 0.955820 0.937820 1.7044 77.85 -0.2390 -0.0034 0.2356 1308.8730 0.146089 -439.046903 -439.037794 -439.036850 -439.081639 32.834 -1726.148620 -1736.430355 -1746.506267 -1604.812224 23037 gdb_23038 CC(=NO)C1CCCC1 3.44686 0.943970 0.803570 0.5981 85.29 -0.2375 0.0193 0.2568 1486.4854 0.194131 -404.333128 -404.323232 -404.322288 -404.369243 36.002 -2041.747996 -2055.090720 -2067.538616 -1894.791036 23038 gdb_23039 CC(=NO)C1CCCO1 2.94985 1.144220 0.960040 1.1205 77.94 -0.2428 0.0118 0.2546 1289.8490 0.170358 -440.255401 -440.245921 -440.244977 -440.290901 34.269 -1856.640371 -1868.466406 -1879.728310 -1722.412431 23039 gdb_23040 CC(=NO)C1CCOC1 3.55327 0.954720 0.814780 1.2622 78.17 -0.2414 0.0100 0.2514 1424.3605 0.170240 -440.251682 -440.241988 -440.241043 -440.287958 34.309 -1854.306665 -1865.998413 -1877.259689 -1720.565672 23040 gdb_23041 CC(=NO)C1COCO1 3.38368 1.051830 0.884540 1.1578 70.96 -0.2548 0.0018 0.2566 1309.9817 0.146519 -476.176692 -476.167398 -476.166454 -476.212660 32.551 -1670.916532 -1681.081551 -1691.157463 -1550.097205 23041 gdb_23042 CC(=NO)C1C(O)C1O 2.40795 1.219380 1.144740 2.5190 72.70 -0.2268 -0.0154 0.2114 1183.6547 0.144436 -476.158437 -476.148700 -476.147755 -476.193116 35.932 -1659.461356 -1669.348388 -1679.423672 -1537.833169 23042 gdb_23043 CC1C(C)C1C(C)=NO 2.29496 1.102170 1.057020 0.4815 86.79 -0.2250 0.0098 0.2348 1344.4510 0.191416 -404.305202 -404.294341 -404.293397 -404.341953 39.187 -2024.224180 -2036.961357 -2049.409253 -1877.666315 23043 gdb_23044 CC1C(N1C)C(C)=NO 3.09261 0.859240 0.824740 1.2690 85.54 -0.2210 0.0131 0.2341 1533.6296 0.179445 -420.345298 -420.334679 -420.333735 -420.380964 38.394 -1900.780609 -1912.780464 -1924.635364 -1759.919272 23044 gdb_23045 CC1C(O)C1C(C)=NO 2.35810 1.178620 1.082730 2.0293 79.44 -0.2318 -0.0041 0.2277 1261.6531 0.168072 -440.234841 -440.224586 -440.223642 -440.270527 37.284 -1843.738786 -1855.078501 -1866.340405 -1709.627563 23045 gdb_23046 C1CC2(C1)CCC2=NO 3.00676 1.157810 0.974880 0.7120 83.63 -0.2376 0.0040 0.2416 1278.6315 0.170362 -403.087814 -403.078910 -403.077965 -403.122524 33.486 -1888.153873 -1900.341981 -1911.603257 -1753.686225 23046 gdb_23047 ON=C1CCC11CCO1 2.85516 1.261610 1.021390 1.6673 76.54 -0.2421 -0.0088 0.2333 1202.6475 0.146542 -439.011288 -439.002649 -439.001705 -439.045435 31.802 -1703.799887 -1714.376551 -1724.452463 -1582.093889 23047 gdb_23048 C1CC2(C1=NO)COC2 2.88263 1.206540 0.982420 1.9387 75.96 -0.2471 -0.0070 0.2401 1224.8625 0.146546 -439.005189 -438.996469 -438.995525 -439.040047 31.665 -1699.972709 -1710.498545 -1720.574457 -1578.712870 23048 gdb_23049 C1CC2(C1)C(=NO)CN2 2.67295 1.317100 1.035710 1.1675 79.75 -0.2251 0.0039 0.2290 1203.7102 0.159260 -419.128517 -419.119910 -419.118966 -419.161918 32.775 -1765.091201 -1776.576498 -1787.245406 -1636.179517 23049 gdb_23050 C1C(=NO)C2(N1)COC2 2.95101 1.215930 0.994130 2.0704 72.52 -0.2369 -0.0084 0.2285 1197.7537 0.135298 -455.044384 -455.035927 -455.034983 -455.078043 30.997 -1575.963753 -1585.765444 -1595.248360 -1460.328905 23050 gdb_23051 C1CC2(C1)C(=NO)CO2 2.76352 1.296390 1.032610 1.0458 76.14 -0.2425 -0.0020 0.2405 1192.1713 0.146558 -439.011116 -439.002609 -439.001664 -439.044573 31.871 -1703.691955 -1714.351450 -1724.426735 -1581.552976 23051 gdb_23052 C1C(=NO)C2(O1)COC2 3.05773 1.203060 0.994320 2.2098 68.97 -0.2546 -0.0152 0.2394 1183.5458 0.122645 -474.925577 -474.917254 -474.916310 -474.959140 30.078 -1513.682230 -1522.679454 -1531.569374 -1404.724705 23052 gdb_23053 CC1CC11CCC1=NO 3.03586 1.075850 0.924940 1.0017 85.29 -0.2258 0.0082 0.2340 1343.6264 0.169318 -403.089853 -403.080477 -403.079533 -403.124137 35.139 -1889.433364 -1901.325287 -1912.587191 -1754.698397 23053 gdb_23054 CC1CC11NCC1=NO 3.15664 1.072860 0.935580 1.0169 81.86 -0.2161 0.0034 0.2196 1318.2373 0.157944 -419.125731 -419.116469 -419.115525 -419.159818 34.455 -1763.342961 -1774.417239 -1785.086147 -1634.861748 23054 gdb_23055 CC1CC11OCC1=NO 3.29441 1.066920 0.940370 0.8325 78.43 -0.2262 -0.0020 0.2242 1299.4540 0.145250 -439.005431 -438.996343 -438.995399 -439.039300 33.570 -1700.124566 -1710.419479 -1720.495391 -1578.244121 23055 gdb_23056 CC1NC11CCC1=NO 3.13249 1.081370 0.918970 0.9678 82.06 -0.2283 -0.0034 0.2249 1324.6514 0.158117 -419.134678 -419.125493 -419.124549 -419.168737 34.232 -1768.957284 -1780.079881 -1790.748789 -1640.458501 23056 gdb_23057 CC1OC11CCC1=NO 3.25591 1.069620 0.911560 1.9173 78.28 -0.2432 -0.0115 0.2317 1316.4717 0.145165 -439.015935 -439.006852 -439.005908 -439.049961 33.530 -1706.715921 -1717.013971 -1727.089883 -1584.933994 23057 gdb_23058 ON=C1CCC11CC1O 2.27983 1.477970 1.037560 1.8287 77.46 -0.2315 -0.0047 0.2268 1174.5728 0.145934 -439.013620 -439.004777 -439.003833 -439.047092 33.621 -1705.263238 -1715.711890 -1725.787802 -1583.133671 23058 gdb_23059 ON=C1CNC11CC1O 2.33298 1.461620 1.041330 1.1972 73.70 -0.2200 -0.0087 0.2113 1154.8347 0.134484 -455.047355 -455.038600 -455.037656 -455.080703 33.040 -1577.828082 -1587.442775 -1596.925691 -1461.998079 23059 gdb_23060 ON=C1COC11CC1O 2.38371 1.448050 1.034280 1.8966 70.22 -0.2308 -0.0152 0.2156 1143.3494 0.121544 -474.925768 -474.917054 -474.916109 -474.959157 32.342 -1513.802084 -1522.553952 -1531.443245 -1404.735372 23060 gdb_23061 CC(=NO)C12CC1CC2 3.30985 1.082630 0.973740 0.4842 83.31 -0.2258 0.0132 0.2390 1296.1364 0.169567 -403.085571 -403.076237 -403.075293 -403.120530 34.650 -1886.746371 -1898.664649 -1909.926553 -1752.434972 23061 gdb_23062 CC(=NO)C12CC1CO2 3.57220 1.143950 0.957100 1.5231 77.35 -0.2246 -0.0061 0.2185 1237.9281 0.145673 -439.002630 -438.993731 -438.992787 -439.036738 33.019 -1698.366914 -1708.780426 -1718.856338 -1576.636443 23062 gdb_23063 CC(=NO)C12CC1OC2 3.45346 1.077050 0.960480 1.6148 75.69 -0.2333 0.0024 0.2357 1258.3555 0.145343 -438.997757 -438.988632 -438.987688 -439.032996 33.112 -1695.309062 -1705.580757 -1715.656669 -1574.288304 23063 gdb_23064 CC(=NO)C12CCC1N2 3.41705 1.129870 0.932200 1.2620 80.78 -0.2288 0.0073 0.2361 1278.7106 0.158550 -419.132340 -419.123364 -419.122420 -419.166354 33.641 -1767.490168 -1778.743914 -1789.412822 -1638.963147 23064 gdb_23065 CC(=NO)C12CCC1O2 3.52500 1.126960 0.931820 1.5683 77.26 -0.2325 -0.0034 0.2291 1262.6756 0.145524 -439.012882 -439.003959 -439.003015 -439.046854 33.145 -1704.800136 -1715.198588 -1725.274500 -1582.984324 23065 gdb_23066 CC(=N[O-])C12C[NH+]1CC2 3.62253 1.015770 0.818460 3.9519 84.77 -0.2035 -0.0817 0.1218 1385.0584 0.158617 -419.154391 -419.145262 -419.144317 -419.188842 33.117 -1781.327369 -1792.485106 -1803.153387 -1653.074569 23066 gdb_23067 CC12CC3C1C2C3=NO 4.44399 1.117090 1.042550 1.7605 80.70 -0.2227 0.0301 0.2528 1191.8004 0.147082 -401.858068 -401.850020 -401.849076 -401.890319 31.664 -1744.328810 -1755.276960 -1765.352872 -1621.689079 23067 gdb_23068 CC12CC3N1C2C3=NO 4.67651 1.128490 1.044660 1.6898 77.50 -0.2284 0.0109 0.2392 1168.7940 0.135613 -417.907836 -417.899914 -417.898969 -417.940028 30.681 -1626.954507 -1637.092542 -1646.574831 -1510.655126 23068 gdb_23069 CC12OC3C1C2C3=NO 4.65331 1.138560 1.071250 2.2228 73.28 -0.2303 0.0153 0.2457 1141.2159 0.122581 -437.769638 -437.761778 -437.760833 -437.801801 30.386 -1552.504957 -1561.793345 -1570.682637 -1442.924943 23069 gdb_23070 ON=C1C2C3C1CC23O 4.53539 1.123020 1.048900 0.8607 73.03 -0.2227 0.0260 0.2487 1134.4132 0.123543 -437.779977 -437.772309 -437.771365 -437.811847 30.412 -1558.992772 -1568.401642 -1577.291562 -1449.228898 23070 gdb_23071 CC1CC2C1CC2=NO 3.43389 1.049130 0.969060 1.1130 83.25 -0.2369 0.0095 0.2464 1302.3696 0.170326 -403.084631 -403.075855 -403.074911 -403.118643 33.671 -1886.156512 -1898.424941 -1909.686845 -1751.250862 23071 gdb_23072 CC1CC2N1CC2=NO 3.39759 1.099450 1.009370 1.3151 79.60 -0.2167 0.0004 0.2172 1248.6657 0.158729 -419.117325 -419.108735 -419.107791 -419.151061 32.724 -1758.068120 -1769.564085 -1780.232993 -1629.366652 23072 gdb_23073 CC1OC2C1CC2=NO 3.49630 1.083830 1.022310 2.0359 76.51 -0.2440 -0.0068 0.2372 1231.5598 0.146607 -439.007500 -438.999095 -438.998151 -439.040810 31.892 -1701.422883 -1712.146384 -1722.222296 -1579.191659 23073 gdb_23074 ON=C1CC2C(O)CC12 3.60857 1.042930 0.962920 0.6462 75.78 -0.2435 0.0032 0.2468 1253.6934 0.146892 -439.010285 -439.001807 -439.000863 -439.043858 32.406 -1703.170495 -1713.848188 -1723.924100 -1581.104307 23074 gdb_23075 CC1C2CC(CC12)=NO 2.93731 1.192620 1.140480 0.8136 81.39 -0.2376 0.0108 0.2484 1187.8490 0.171219 -403.115267 -403.106616 -403.105672 -403.148493 33.497 -1905.380878 -1917.727745 -1928.989649 -1769.982006 23075 gdb_23076 ON=C1CC2C(O)C2C1 2.95975 1.255120 1.194460 1.5242 74.13 -0.2392 -0.0019 0.2373 1111.9062 0.147595 -439.037039 -439.028617 -439.027673 -439.070081 32.274 -1719.958871 -1730.671705 -1740.747617 -1597.559475 23076 gdb_23077 ON=C1CC2CCC2=C1 4.52930 1.057950 0.898110 1.8978 86.51 -0.2111 -0.0217 0.1894 1281.1376 0.148578 -401.898817 -401.891004 -401.890060 -401.931169 30.639 -1769.899175 -1780.994789 -1791.070701 -1647.322822 23077 gdb_23078 ON=C1CC2CNC2=C1 4.75796 1.060710 0.898980 2.7868 82.90 -0.1939 -0.0045 0.1894 1252.3239 0.137724 -417.943831 -417.936205 -417.935261 -417.975890 29.905 -1649.541693 -1659.865471 -1669.348388 -1533.158854 23078 gdb_23079 ON=C1CC2OCC2=C1 4.87326 1.058700 0.904670 1.0703 78.42 -0.2257 -0.0380 0.1878 1229.9302 0.124648 -437.809254 -437.801707 -437.800763 -437.841383 28.982 -1577.364353 -1586.849152 -1595.739072 -1467.763004 23079 gdb_23080 ON=C1CN2CCC2=C1 4.96902 1.059860 0.899380 2.7255 83.21 -0.1869 -0.0108 0.1761 1258.0554 0.137182 -417.948791 -417.941063 -417.940119 -417.980955 29.820 -1652.654138 -1662.913910 -1672.396826 -1536.337187 23080 gdb_23081 ON=C1CC2CCC2C1 3.15319 1.202070 1.082650 0.9163 81.29 -0.2387 0.0123 0.2509 1195.9015 0.172284 -403.116107 -403.107945 -403.107000 -403.149519 31.854 -1905.907985 -1918.561704 -1929.822981 -1770.625830 23081 gdb_23082 ON=C1CC2COC2C1 3.30953 1.223240 1.101110 1.7396 74.44 -0.2442 0.0063 0.2504 1143.2530 0.148573 -439.039920 -439.032099 -439.031155 -439.072663 30.077 -1721.766724 -1732.856691 -1742.932603 -1599.179704 23082 gdb_23083 CC12C3CC1C(=NO)C23 3.11836 1.279450 1.162490 1.8265 80.64 -0.2213 0.0293 0.2506 1132.9206 0.147408 -401.858639 -401.850578 -401.849634 -401.891019 31.507 -1744.687118 -1755.627110 -1765.703022 -1622.128335 23083 gdb_23084 CC12C3N1CC2C3=NO 3.37608 1.250570 1.161610 1.5794 77.04 -0.2286 0.0131 0.2418 1115.8576 0.135604 -417.896475 -417.888537 -417.887593 -417.928780 30.660 -1619.825377 -1629.953372 -1639.436288 -1503.596905 23084 gdb_23085 CC12C3OC1C(=NO)C23 3.14771 1.303910 1.174750 2.5103 73.09 -0.2297 0.0135 0.2432 1093.0436 0.122911 -437.766222 -437.758330 -437.757386 -437.798561 30.225 -1550.361386 -1559.629694 -1568.519614 -1440.891813 23085 gdb_23086 ON=C1C2C3CC1C23O 3.26621 1.267340 1.161670 0.7250 72.84 -0.2253 0.0228 0.2481 1086.0982 0.123752 -437.776686 -437.768993 -437.768049 -437.808684 30.325 -1556.927640 -1566.320822 -1575.210742 -1447.244087 23086 gdb_23087 ON=C1C2C3NC1C23O 3.19686 1.305470 1.171070 3.0891 69.49 -0.2233 0.0185 0.2418 1062.1568 0.112347 -453.803915 -453.796379 -453.795435 -453.835791 29.576 -1425.409911 -1434.012432 -1442.309356 -1322.027176 23087 gdb_23088 ON=C1C2C3OC1C23O 3.26344 1.303780 1.175940 2.0093 65.60 -0.2366 0.0078 0.2444 1045.0698 0.099424 -473.684079 -473.676644 -473.675700 -473.715918 28.873 -1362.482681 -1370.260028 -1377.963956 -1265.814292 23088 gdb_23089 ON=C1C=CCC1C#C 2.18677 1.531590 0.956590 1.3725 81.97 -0.2256 -0.0324 0.1932 1194.2204 0.123289 -400.686482 -400.677982 -400.677038 -400.720211 31.808 -1636.999671 -1645.887081 -1654.777001 -1528.658360 23089 gdb_23090 ON=C1C=CCC1C#N 2.19987 1.542190 0.964550 4.3550 76.96 -0.2411 -0.0481 0.1930 1165.0799 0.113131 -416.794287 -416.786188 -416.785244 -416.827717 29.631 -1556.044107 -1564.293968 -1572.590892 -1453.892545 23090 gdb_23091 ON=C1C=CNC1C#C 2.37929 1.467100 0.998220 1.9976 79.03 -0.1965 -0.0202 0.1763 1152.3317 0.112056 -416.733530 -416.725190 -416.724246 -416.766578 31.382 -1517.918543 -1526.017174 -1534.314098 -1415.527272 23091 gdb_23092 ON=C1C=CNC1C#N 2.40143 1.473910 1.006570 3.4446 73.98 -0.2133 -0.0378 0.1755 1124.1200 0.101733 -432.839012 -432.831041 -432.830097 -432.871858 29.322 -1435.505276 -1442.946278 -1450.650206 -1339.364622 23092 gdb_23093 ON=C1CC=CC1C#C 2.24849 1.494460 0.972390 0.9558 79.12 -0.2457 0.0019 0.2475 1186.1260 0.122792 -400.680712 -400.672225 -400.671280 -400.714193 31.951 -1633.378944 -1642.274512 -1651.163804 -1524.882011 23093 gdb_23094 ON=C1CC=CC1C#N 2.25355 1.510500 0.977460 4.3070 73.92 -0.2625 -0.0164 0.2461 1158.0621 0.112594 -416.788435 -416.780342 -416.779398 -416.821700 29.779 -1552.371925 -1560.625551 -1568.922475 -1450.116823 23094 gdb_23095 C#CC1=CCCC1=NO 2.32317 1.610490 0.962350 1.2654 85.65 -0.2163 -0.0404 0.1759 1174.0437 0.123104 -400.693574 -400.684894 -400.683950 -400.728976 32.030 -1641.449965 -1650.224423 -1659.114343 -1534.158476 23095 gdb_23096 C1CC(=NO)C(=C1)C#N 2.35303 1.624910 0.972630 4.5695 79.39 -0.2392 -0.0631 0.1760 1142.8162 0.112958 -416.799583 -416.791343 -416.790399 -416.833239 29.850 -1559.367395 -1567.528777 -1575.825701 -1457.357650 23096 gdb_23097 C#CC1=CNCC1=NO 2.29570 1.650630 0.967970 2.9974 83.63 -0.1850 -0.0245 0.1605 1145.2164 0.112035 -416.742988 -416.734512 -416.733568 -416.775926 31.846 -1523.853523 -1531.866813 -1540.163737 -1421.393226 23097 gdb_23098 C1C(=NO)C(=CN1)C#N 2.32133 1.668730 0.977890 6.4348 77.15 -0.2075 -0.0428 0.1646 1113.7545 0.101894 -432.851568 -432.843422 -432.842478 -432.884402 29.663 -1443.384279 -1450.715467 -1458.419395 -1347.236095 23098 gdb_23099 ON=C1CCCC1C#C 2.29289 1.365790 1.012980 0.9895 80.81 -0.2443 0.0017 0.2460 1213.6511 0.146913 -401.890588 -401.881776 -401.880832 -401.924256 33.430 -1764.735403 -1775.204136 -1785.280048 -1642.984852 23099 gdb_23100 ON=C1CCCC1C#N 2.29742 1.379390 1.011780 4.0861 75.67 -0.2619 -0.0169 0.2450 1189.5412 0.136704 -417.998556 -417.990123 -417.989178 -418.032062 31.276 -1683.882123 -1693.699502 -1703.181790 -1568.407290 23100 gdb_23101 ON=C1CCNC1C#N 2.05493 1.713960 1.095400 4.7109 71.52 -0.2538 -0.0204 0.2334 1101.0893 0.125359 -434.031596 -434.023263 -434.022319 -434.064916 30.705 -1556.010849 -1565.001798 -1573.891718 -1446.796673 23101 gdb_23102 ON=C1CCOC1C#C 2.03643 1.729280 1.096580 1.2290 73.01 -0.2527 -0.0069 0.2458 1105.8137 0.122905 -437.804571 -437.795997 -437.795053 -437.838046 31.819 -1574.425729 -1583.266075 -1592.155995 -1465.669006 23102 gdb_23103 ON=C1CCOC1C#N 2.07838 1.748750 1.102220 3.8575 68.05 -0.2717 -0.0261 0.2457 1077.4516 0.112539 -453.910735 -453.902513 -453.901569 -453.943991 29.802 -1492.440423 -1500.612472 -1508.909396 -1389.923650 23103 gdb_23104 ON=C1CNCC1C#N 2.05606 1.543200 0.926420 4.1141 72.50 -0.2494 -0.0157 0.2337 1203.7695 0.125505 -434.033906 -434.025551 -434.024607 -434.067419 30.644 -1557.460395 -1566.437539 -1575.327459 -1448.367328 23104 gdb_23105 ON=C1COCC1C#C 2.33152 1.397780 1.016360 1.0359 74.06 -0.2496 -0.0084 0.2412 1171.0795 0.122907 -437.804243 -437.795653 -437.794709 -437.837760 31.763 -1574.219906 -1583.050212 -1591.940132 -1465.489539 23105 gdb_23106 ON=C1COCC1C#N 2.34305 1.407920 1.015810 4.1584 69.00 -0.2714 -0.0273 0.2441 1146.9280 0.112664 -453.910821 -453.902615 -453.901671 -453.944158 29.630 -1492.494388 -1500.676478 -1508.973402 -1390.028444 23106 gdb_23107 C1CC(=NO)C(=C1)C=O 1.90533 1.758750 0.925970 2.8046 77.87 -0.2341 -0.0678 0.1663 1198.8455 0.123505 -437.871967 -437.863355 -437.862410 -437.906419 30.756 -1616.717325 -1625.533827 -1634.423119 -1508.573679 23107 gdb_23108 C1C(=NO)C(=CN1)C=O 1.94001 1.781700 0.934320 4.9828 76.69 -0.2003 -0.0407 0.1596 1165.6441 0.112354 -453.928444 -453.919770 -453.918826 -453.962407 30.656 -1503.552980 -1511.441395 -1519.738319 -1401.479856 23108 gdb_23109 ON=C1CC=CC1C=O 2.52594 1.346450 0.952410 2.3418 73.94 -0.2390 -0.0264 0.2126 1194.1233 0.122775 -437.862819 -437.854391 -437.853447 -437.896595 30.705 -1610.976873 -1619.908836 -1628.798756 -1502.409031 23109 gdb_23110 ON=C1C=CCC1C=O 2.52585 1.352380 0.977300 2.0358 76.63 -0.2309 -0.0385 0.1923 1181.1122 0.123580 -437.869845 -437.861534 -437.860590 -437.903401 30.383 -1615.385751 -1624.391133 -1633.281053 -1506.679857 23110 gdb_23111 ON=C1C=CNC1C=O 2.75847 1.329740 0.992810 0.8713 73.70 -0.2025 -0.0385 0.1640 1147.9658 0.112406 -453.919724 -453.911602 -453.910657 -453.952757 29.844 -1498.081101 -1506.315902 -1514.612198 -1395.424394 23111 gdb_23112 ON=C1CCCC1C=O 2.22695 1.369790 0.922030 2.3691 75.85 -0.2434 -0.0225 0.2208 1254.2591 0.146966 -439.072077 -439.063288 -439.062344 -439.106360 32.175 -1741.945531 -1752.428069 -1762.503981 -1620.324874 23112 gdb_23113 ON=C1COCC1C=O 2.59518 1.296290 0.975930 2.9266 69.08 -0.2529 -0.0391 0.2138 1183.7079 0.122948 -474.986172 -474.977654 -474.976710 -475.020042 30.478 -1551.706138 -1560.580998 -1569.470918 -1442.941258 23113 gdb_23114 ON=C1CCNC1C=O 2.02146 1.508820 0.933560 3.6661 72.58 -0.2319 -0.0258 0.2061 1223.2537 0.135458 -455.105770 -455.096936 -455.095992 -455.140448 31.767 -1614.484021 -1624.049140 -1633.532056 -1499.488604 23114 gdb_23115 ON=C1CCOC1C=O 2.61533 1.320510 1.022590 2.7157 68.91 -0.2422 -0.0357 0.2066 1155.5597 0.122894 -474.986829 -474.978328 -474.977384 -475.020588 30.578 -1552.118411 -1561.003939 -1569.893859 -1443.283878 23115 gdb_23116 CN=C1C(=NO)C=CN1 2.86377 1.291840 0.895550 3.1987 83.67 -0.1993 -0.0551 0.1442 1250.4186 0.123772 -434.038497 -434.029678 -434.028734 -434.072132 31.952 -1560.341289 -1569.027269 -1577.917189 -1451.324778 23116 gdb_23117 CN=C1C(=NO)CCO1 1.96113 1.749360 0.950040 2.2780 77.53 -0.2405 -0.0395 0.2010 1210.8802 0.135369 -455.111166 -455.102221 -455.101276 -455.145874 31.762 -1617.870059 -1627.365525 -1636.847814 -1502.893468 23117 gdb_23118 CCC1=CCCC1=NO 1.90555 1.544250 0.917380 0.8078 87.46 -0.2142 -0.0156 0.1986 1313.4117 0.170765 -403.142083 -403.132792 -403.131848 -403.176366 34.539 -1922.208159 -1934.153420 -1945.415324 -1787.472564 23118 gdb_23119 CCC1=CNCC1=NO 1.96207 1.538970 0.918990 1.9583 84.66 -0.1833 -0.0061 0.1772 1286.6745 0.159465 -419.187307 -419.178142 -419.177198 -419.221304 34.208 -1801.982455 -1813.117602 -1823.786510 -1673.444766 23119 gdb_23120 C1CC(=NO)C(=C1)CO 1.87529 1.673290 0.898910 0.7287 79.98 -0.2135 -0.0181 0.1954 1258.8878 0.147083 -439.057152 -439.047996 -439.047051 -439.091520 33.463 -1732.579959 -1742.832201 -1752.907486 -1611.012641 23120 gdb_23121 OCC1=CNCC1=NO 2.58743 1.223750 0.840790 0.8884 77.51 -0.1824 -0.0046 0.1777 1309.4287 0.135732 -455.107008 -455.097941 -455.096997 -455.141102 33.065 -1615.260877 -1624.679787 -1634.162703 -1499.898995 23121 gdb_23122 CCC1C=CCC1=NO 2.46334 1.221450 0.859260 0.5225 84.16 -0.2344 0.0111 0.2455 1370.4868 0.170252 -403.128525 -403.119309 -403.118365 -403.162792 34.543 -1913.700392 -1925.692717 -1936.954621 -1778.954757 23122 gdb_23123 COC1C=CCC1=NO 2.48033 1.304190 0.902020 1.2881 78.16 -0.2441 -0.0041 0.2400 1288.4081 0.146217 -439.037891 -439.028854 -439.027910 -439.072331 32.870 -1720.493509 -1730.820424 -1740.896336 -1598.971371 23123 gdb_23124 OCC1C=CCC1=NO 2.52846 1.229130 0.866020 1.1158 76.72 -0.2364 0.0086 0.2450 1304.7566 0.146816 -439.049915 -439.040919 -439.039974 -439.083931 33.268 -1728.038677 -1738.391320 -1748.466605 -1606.250475 23124 gdb_23125 CCC1CC=CC1=NO 1.85281 1.639080 0.928980 1.1597 86.38 -0.2192 -0.0255 0.1937 1288.1123 0.170859 -403.132823 -403.123641 -403.122697 -403.167315 34.326 -1916.397426 -1928.411086 -1939.672990 -1781.792980 23125 gdb_23126 CCC1NC=CC1=NO 2.58479 1.222040 0.880710 2.4043 83.88 -0.1854 -0.0107 0.1747 1330.1456 0.159375 -419.183735 -419.174621 -419.173677 -419.217606 34.192 -1799.740993 -1810.908143 -1821.577051 -1671.124238 23126 gdb_23127 COC1CC=CC1=NO 2.00463 1.636960 0.972080 0.7383 79.99 -0.2270 -0.0320 0.1951 1214.0171 0.146942 -439.046343 -439.037453 -439.036508 -439.080294 32.667 -1725.797215 -1736.216374 -1746.291659 -1603.968225 23127 gdb_23128 OCC1CC=CC1=NO 1.83398 1.772440 0.943880 2.4707 79.28 -0.2304 -0.0375 0.1928 1215.2234 0.148083 -439.060043 -439.051466 -439.050522 -439.093558 32.356 -1734.394088 -1745.009658 -1755.085570 -1612.291504 23128 gdb_23129 OCC1NC=CC1=NO 2.75184 1.206320 0.894570 1.4263 76.62 -0.1889 -0.0143 0.1745 1261.6528 0.136469 -455.107361 -455.098697 -455.097753 -455.140805 32.427 -1615.482387 -1625.154184 -1634.637100 -1499.712625 23129 gdb_23130 CCC1CCCC1=NO 1.79800 1.543000 0.878850 0.7698 85.56 -0.2383 0.0128 0.2512 1372.2256 0.194241 -404.336605 -404.327070 -404.326126 -404.371129 36.070 -2043.929845 -2057.499100 -2069.946996 -1895.974518 23130 gdb_23131 CCC1COCC1=NO 1.85537 1.572750 0.955970 1.0260 78.31 -0.2482 0.0021 0.2503 1274.8802 0.170334 -440.252006 -440.242693 -440.241749 -440.286337 34.382 -1854.509978 -1866.440807 -1877.702711 -1719.548480 23131 gdb_23132 CCC1OCCC1=NO 2.55977 1.185280 0.877110 1.0966 78.66 -0.2446 0.0035 0.2482 1355.9427 0.170186 -440.256721 -440.247346 -440.246402 -440.291305 34.529 -1857.468683 -1869.360606 -1880.622510 -1722.665945 23132 gdb_23133 COC1CCCC1=NO 1.85410 1.608920 0.908900 0.9255 79.16 -0.2402 0.0018 0.2421 1299.4443 0.170328 -440.249337 -440.239999 -440.239055 -440.284287 34.422 -1852.835157 -1864.750298 -1876.012202 -1718.262087 23133 gdb_23134 COC1COCC1=NO 1.90503 1.619370 0.919250 1.5192 71.93 -0.2475 -0.0079 0.2396 1249.5850 0.146357 -476.163421 -476.154281 -476.153336 -476.197989 32.811 -1662.588861 -1672.850515 -1682.925800 -1540.891020 23134 gdb_23135 COC1OCCC1=NO 2.68956 1.236310 0.932620 0.5926 72.12 -0.2516 -0.0018 0.2498 1268.3025 0.146613 -476.177607 -476.168512 -476.167568 -476.211993 32.671 -1671.490703 -1681.780596 -1691.856508 -1549.678656 23135 gdb_23136 OCC1CCCC1=NO 1.79459 1.652270 0.903210 2.3302 78.30 -0.2459 -0.0007 0.2452 1289.4271 0.171533 -440.263510 -440.254543 -440.253598 -440.297332 34.107 -1861.728842 -1873.876788 -1885.138065 -1726.447941 23136 gdb_23137 OCC1COCC1=NO 1.82472 1.701690 0.965240 1.5292 71.21 -0.2536 -0.0115 0.2422 1206.4810 0.147423 -476.176472 -476.167650 -476.166705 -476.210278 32.601 -1670.778481 -1681.239683 -1691.314968 -1548.602478 23137 gdb_23138 OCC1OCCC1=NO 2.66834 1.184760 0.885000 2.5691 71.28 -0.2474 -0.0047 0.2427 1289.4191 0.147252 -476.179274 -476.170351 -476.169407 -476.213438 32.810 -1672.536761 -1682.934585 -1693.010497 -1550.585407 23138 gdb_23139 C#CCC(=NO)C1CC1 2.12324 1.328540 0.950550 0.6644 81.35 -0.2383 0.0046 0.2429 1267.6471 0.145383 -401.857605 -401.848165 -401.847221 -401.892314 35.068 -1744.038274 -1754.112931 -1764.188843 -1622.940959 23139 gdb_23140 [O-]N=C(CC#C)C1C[NH2+]1 1.78570 1.337710 0.883700 4.0661 80.28 -0.2163 -0.0979 0.1183 1330.0470 0.132039 -417.888638 -417.878361 -417.877416 -417.925300 35.672 -1614.907589 -1623.567841 -1633.050129 -1501.413174 23140 gdb_23141 C1CC1C(=NO)CC#N 2.11129 1.342800 0.953030 3.4955 76.58 -0.2522 -0.0128 0.2394 1242.1509 0.135105 -417.965548 -417.956462 -417.955517 -418.000329 32.949 -1663.169306 -1672.576921 -1682.059210 -1548.494547 23141 gdb_23142 C1CC1C(=NO)CC=O 1.96060 1.340780 0.905640 1.9361 77.26 -0.2386 -0.0352 0.2034 1296.7147 0.145527 -439.038269 -439.028871 -439.027926 -439.073350 33.846 -1720.730707 -1730.831092 -1740.906376 -1599.610802 23142 gdb_23143 ON=C(CC=O)C1CN1 2.02442 1.395510 0.949640 2.9974 74.35 -0.2367 -0.0465 0.1902 1235.7793 0.134525 -455.076817 -455.067674 -455.066730 -455.111383 32.739 -1596.315753 -1605.686972 -1615.169888 -1481.250055 23143 gdb_23144 CC#CC(=NO)C1CC1 2.08746 1.126040 0.779890 1.1775 88.48 -0.2207 -0.0180 0.2027 1483.8922 0.145299 -401.874003 -401.863966 -401.863022 -401.911332 35.187 -1754.328166 -1764.028200 -1774.104112 -1634.874926 23144 gdb_23145 CC#CC(=NO)C1CN1 2.14119 1.132540 0.785670 2.0305 85.44 -0.2281 -0.0295 0.1986 1452.1398 0.134211 -417.913432 -417.903594 -417.902650 -417.950206 34.122 -1630.466047 -1639.401775 -1648.884692 -1517.041913 23145 gdb_23146 CCCC(=NO)C1CC1 1.99779 1.063090 0.744830 0.7368 86.81 -0.2296 0.0182 0.2478 1599.1633 0.192633 -404.303091 -404.292788 -404.291844 -404.339054 37.786 -2022.899508 -2035.986836 -2048.434732 -1875.847167 23146 gdb_23147 CCCC(=NO)C1CN1 1.97417 1.137430 0.794200 1.3579 83.62 -0.2311 0.0029 0.2341 1504.1016 0.181583 -420.341200 -420.331103 -420.330159 -420.376931 36.731 -1898.209077 -1910.536492 -1922.391392 -1757.388528 23147 gdb_23148 CCCC(=NO)C1CO1 2.05891 1.075750 0.750520 1.2217 79.28 -0.2450 0.0013 0.2462 1546.2754 0.168344 -440.224410 -440.214318 -440.213374 -440.260260 36.112 -1837.193240 -1848.635239 -1859.897143 -1703.184928 23148 gdb_23149 C[NH2+]CC(=N[O-])C1CN1 3.43312 0.881070 0.751300 5.3123 81.84 -0.2014 -0.0171 0.1843 1554.3947 0.171746 -436.369881 -436.360360 -436.359416 -436.404810 34.339 -1767.602492 -1779.402171 -1790.664075 -1632.656054 23149 gdb_23150 C[NH2+]CC(=N[O-])C1CO1 2.05561 1.260560 0.882900 9.5538 82.41 -0.1353 0.0191 0.1544 1348.7705 0.157509 -456.206824 -456.197202 -456.196258 -456.241487 34.812 -1677.553695 -1688.401443 -1699.070351 -1549.177904 23150 gdb_23151 COCC(=NO)C1CC1 2.12838 1.215100 0.855120 1.0943 80.78 -0.2350 0.0064 0.2414 1398.0579 0.169038 -440.215289 -440.205315 -440.204371 -440.250812 35.863 -1831.469730 -1842.985775 -1854.247679 -1697.256223 23151 gdb_23152 COCC(=N[O-])C1C[NH2+]1 1.77875 1.237830 0.791660 4.3502 79.58 -0.2152 -0.0959 0.1193 1459.0676 0.156030 -456.246719 -456.236066 -456.235122 -456.283500 36.278 -1702.588167 -1712.788953 -1723.457861 -1575.541440 23152 gdb_23153 C1CC1C(=NO)CCO 2.01442 1.068370 0.746440 0.5547 79.58 -0.2317 0.0152 0.2469 1530.9660 0.169253 -440.223828 -440.213744 -440.212800 -440.259542 36.531 -1836.828030 -1848.275049 -1859.536953 -1702.734376 23153 gdb_23154 OCCC(=NO)C1CN1 2.04338 1.076550 0.750600 2.1129 76.12 -0.2344 0.0031 0.2375 1498.7011 0.158012 -456.262201 -456.252291 -456.251347 -456.297695 35.527 -1712.303261 -1722.970287 -1733.639195 -1584.448930 23154 gdb_23155 CC1CC(=NO)C1C#C 2.24591 1.307680 0.938150 1.0313 82.12 -0.2461 0.0016 0.2478 1275.8983 0.144815 -401.863376 -401.853910 -401.852966 -401.897951 35.158 -1747.659628 -1757.717970 -1767.793882 -1626.478228 23155 gdb_23156 CC1CC(=NO)C1C#N 2.30254 1.300520 0.934830 4.1357 76.92 -0.2639 -0.0172 0.2467 1254.0833 0.134538 -417.970910 -417.961775 -417.960831 -418.005779 33.032 -1666.534010 -1675.910877 -1685.393793 -1551.914471 23156 gdb_23157 CN1CC(=NO)C1C#C 2.11016 1.346810 0.866330 1.0307 80.29 -0.2293 -0.0008 0.2285 1314.8441 0.132851 -417.893007 -417.883647 -417.882703 -417.927219 34.262 -1617.649176 -1626.884853 -1636.367769 -1502.617364 23157 gdb_23158 CN1CC(=NO)C1C#N 2.12912 1.349080 0.872150 4.5062 74.95 -0.2478 -0.0193 0.2284 1286.7372 0.122576 -433.998886 -433.989864 -433.988920 -434.032973 32.206 -1535.485030 -1544.043625 -1552.933545 -1426.752153 23158 gdb_23159 ON=C1CC(O)C1C#C 2.63757 1.202350 0.916660 0.7730 75.34 -0.2542 -0.0085 0.2457 1246.9162 0.121411 -437.789591 -437.780524 -437.779580 -437.823524 33.764 -1565.025644 -1573.556629 -1582.446549 -1456.556321 23159 gdb_23160 ON=C1CC(O)C1C#N 2.65559 1.208170 0.920480 3.4228 70.11 -0.2708 -0.0273 0.2436 1221.7476 0.111097 -453.895395 -453.886665 -453.885721 -453.929215 31.711 -1482.814435 -1490.667710 -1498.964634 -1380.651577 23160 gdb_23161 CC1CC(=NO)C1C=O 2.59384 1.169110 0.892140 2.0970 76.84 -0.2440 -0.0285 0.2154 1302.7748 0.144582 -439.041353 -439.031855 -439.030910 -439.076645 34.038 -1722.665945 -1732.703579 -1742.778863 -1601.678444 23161 gdb_23162 CN1CC(=NO)C1C=O 1.97376 1.357640 0.847060 2.9995 75.05 -0.2341 -0.0354 0.1987 1327.0371 0.132833 -455.073302 -455.063887 -455.062943 -455.108252 33.174 -1594.110058 -1603.310595 -1612.793511 -1479.285324 23162 gdb_23163 ON=C1CC(O)C1C=O 2.34481 1.225460 0.864220 4.1883 70.49 -0.2426 -0.0259 0.2167 1283.3032 0.121152 -474.964005 -474.954743 -474.953799 -474.998997 32.877 -1537.796146 -1546.204139 -1555.094059 -1429.735331 23163 gdb_23164 CC1CC(=NO)C1CO 1.80321 1.484460 0.909910 2.1136 79.11 -0.2465 -0.0024 0.2442 1318.7881 0.169483 -440.231626 -440.221925 -440.220981 -440.266557 35.935 -1841.721345 -1853.408700 -1864.670604 -1707.136352 23164 gdb_23165 CCC1C(C)CC1=NO 1.86512 1.357280 0.849940 0.9001 86.70 -0.2395 0.0091 0.2487 1424.1912 0.192154 -404.307855 -404.297585 -404.296640 -404.343616 37.841 -2025.888961 -2038.996997 -2051.444265 -1878.709863 23165 gdb_23166 CCC1C(O)CC1=NO 1.93825 1.349540 0.858240 1.5577 79.68 -0.2416 0.0057 0.2473 1366.3099 0.168557 -440.232533 -440.222516 -440.221572 -440.267784 36.661 -1842.290495 -1853.779558 -1865.041462 -1707.906306 23166 gdb_23167 CCC1N(C)CC1=NO 2.58014 1.096400 0.822000 1.0016 84.01 -0.2114 0.0072 0.2186 1441.2555 0.180383 -420.337180 -420.327075 -420.326131 -420.372224 36.939 -1895.686491 -1908.008885 -1919.863785 -1754.434843 23167 gdb_23168 CN1CC(=NO)C1CO 2.17116 1.287430 0.934960 2.5791 77.08 -0.2354 0.0001 0.2355 1298.6807 0.157522 -456.266792 -456.257234 -456.256290 -456.301323 34.896 -1715.184155 -1726.072064 -1736.740972 -1586.725532 23168 gdb_23169 COC1C(C)CC1=NO 2.10688 1.335380 0.885360 0.5416 80.54 -0.2465 -0.0026 0.2439 1346.4503 0.168305 -440.222273 -440.212248 -440.211304 -440.257702 36.127 -1835.852253 -1847.336295 -1858.598199 -1701.579760 23169 gdb_23170 COC1C(O)CC1=NO 2.21195 1.320520 0.896960 2.0146 73.06 -0.2556 -0.0115 0.2441 1286.6349 0.145188 -476.148596 -476.139059 -476.138115 -476.183269 34.582 -1653.286040 -1663.298573 -1673.374485 -1531.654088 23170 gdb_23171 OCC1C(O)CC1=NO 1.96585 1.417870 0.894420 3.2216 72.31 -0.2470 -0.0064 0.2407 1279.0159 0.145559 -476.155622 -476.146037 -476.145093 -476.190899 34.933 -1657.694918 -1667.677331 -1677.753243 -1536.441981 23171 gdb_23172 C1CC12CC=CC2=NO 2.39510 1.617650 1.051920 1.2392 83.73 -0.2133 -0.0253 0.1880 1141.1605 0.148032 -401.914922 -401.906816 -401.905872 -401.947577 31.568 -1780.005207 -1790.916961 -1800.992873 -1657.618989 23172 gdb_23173 ON=C1C=CCC11CN1 2.41345 1.643180 1.058690 1.2317 80.20 -0.2191 -0.0342 0.1848 1114.6699 0.136983 -417.957204 -417.949273 -417.948329 -417.989745 30.556 -1657.933371 -1668.065759 -1677.548675 -1541.852991 23173 gdb_23174 ON=C1C=CCC11CO1 2.46018 1.625810 1.054560 2.0584 76.68 -0.2269 -0.0380 0.1890 1103.6029 0.123910 -437.834885 -437.827034 -437.826090 -437.867451 29.919 -1593.448036 -1602.742072 -1611.631992 -1484.120908 23174 gdb_23175 C1CC12C(=NO)C=CN2 2.50431 1.615480 1.066690 2.3765 81.21 -0.1833 -0.0132 0.1701 1110.0655 0.136422 -417.962970 -417.954921 -417.953977 -417.995351 31.466 -1661.551588 -1671.609930 -1681.092846 -1545.370807 23175 gdb_23176 C1CC12C=CCC2=NO 2.39488 1.616320 1.050940 0.5799 82.14 -0.2175 0.0090 0.2265 1140.8692 0.147519 -401.912027 -401.903877 -401.902933 -401.944639 31.867 -1778.188569 -1789.072712 -1799.148624 -1655.775368 23176 gdb_23177 ON=C1CC=CC11CN1 2.40583 1.645600 1.058330 1.4111 78.31 -0.2235 -0.0049 0.2186 1113.9433 0.136569 -417.953032 -417.945086 -417.944142 -417.985464 30.780 -1655.315404 -1665.438379 -1674.921295 -1539.166625 23177 gdb_23178 ON=C1CC=CC11CO1 2.45788 1.625950 1.053620 1.9918 74.86 -0.2413 -0.0155 0.2258 1102.8728 0.123585 -437.831704 -437.823848 -437.822904 -437.864164 30.080 -1591.451930 -1600.742829 -1609.632749 -1482.058286 23178 gdb_23179 C1CC(=NO)C2(C1)CC2 2.25733 1.568680 1.031190 0.8479 82.81 -0.2261 0.0111 0.2372 1194.6915 0.171537 -403.118050 -403.109529 -403.108584 -403.151172 33.300 -1907.127235 -1919.555679 -1930.816955 -1771.663102 23179 gdb_23180 ON=C1CCCC11CN1 2.26310 1.596670 1.036980 1.4375 79.26 -0.2263 -0.0007 0.2256 1168.5205 0.160564 -419.160594 -419.152264 -419.151319 -419.193517 32.246 -1785.219807 -1796.878924 -1807.547205 -1656.008174 23180 gdb_23181 ON=C1CCCC11CO1 2.28705 1.586390 1.028250 2.0685 75.58 -0.2401 -0.0075 0.2325 1159.5468 0.147491 -439.038212 -439.029948 -439.029004 -439.071300 31.590 -1720.694939 -1731.506919 -1741.582831 -1598.324409 23181 gdb_23182 C1COC2(C1=NO)CC2 2.41811 1.555690 1.048220 0.9696 76.15 -0.2266 0.0030 0.2296 1146.3795 0.147169 -439.035517 -439.027199 -439.026255 -439.068510 31.915 -1719.003802 -1729.781897 -1739.857809 -1596.573659 23182 gdb_23183 C1CC12COCC2=NO 2.30863 1.587960 1.040520 1.2061 75.87 -0.2375 0.0013 0.2387 1150.1796 0.147471 -439.031915 -439.023551 -439.022606 -439.065008 31.698 -1716.743515 -1727.492744 -1737.568028 -1594.376122 23183 gdb_23184 ON=C1COCC11CN1 2.31079 1.616450 1.044580 1.5585 72.37 -0.2374 -0.0111 0.2263 1125.0687 0.136418 -455.073267 -455.065087 -455.064143 -455.106197 30.686 -1594.088096 -1604.063606 -1613.546522 -1477.995793 23184 gdb_23185 ON=C1COCC11CO1 2.34406 1.602820 1.036760 1.0656 68.68 -0.2524 -0.0187 0.2338 1115.5640 0.123389 -474.950185 -474.942085 -474.941141 -474.983193 30.019 -1529.123971 -1538.261130 -1547.151050 -1419.818179 23185 gdb_23186 ON=C1CC2CC12C#C 2.57197 1.364230 0.986260 1.3162 81.62 -0.2285 0.0085 0.2370 1184.3361 0.122358 -400.642556 -400.634138 -400.633194 -400.675459 32.296 -1609.435711 -1618.374576 -1627.264496 -1500.576077 23186 gdb_23187 ON=C1CC2CC12C#N 2.59498 1.364250 0.990640 4.4010 75.79 -0.2524 -0.0096 0.2428 1158.2761 0.112279 -416.748537 -416.740527 -416.739583 -416.781245 30.020 -1527.335571 -1535.641280 -1543.938204 -1424.730947 23187 gdb_23188 ON=C1CC2NC12C#C 2.65461 1.352710 0.981380 1.8949 78.33 -0.2297 -0.0008 0.2289 1169.2486 0.110800 -416.677272 -416.668995 -416.668051 -416.710086 31.509 -1482.616142 -1490.754306 -1499.051230 -1380.078034 23188 gdb_23189 ON=C1CC2NC12C#N 2.67898 1.352440 0.985800 3.6235 72.67 -0.2557 -0.0205 0.2352 1143.3900 0.100590 -432.780910 -432.773027 -432.772083 -432.813534 29.301 -1399.045748 -1406.541971 -1414.245899 -1302.765787 23189 gdb_23190 ON=C1CC2OC12C#C 2.67294 1.360280 0.982490 1.8750 74.09 -0.2499 -0.0137 0.2363 1152.4019 0.097967 -436.557557 -436.549403 -436.548459 -436.590314 30.714 -1419.764840 -1427.091635 -1434.795563 -1323.928528 23190 gdb_23191 ON=C1CC2OC12C#N 2.69616 1.360430 0.986300 4.3125 68.53 -0.2729 -0.0346 0.2383 1127.0988 0.087695 -452.659428 -452.651653 -452.650709 -452.692001 28.574 -1335.085638 -1341.761079 -1348.872011 -1245.511239 23191 gdb_23192 ON=C1CN2CC12C#C 2.61148 1.386700 0.994380 1.0181 78.16 -0.2343 -0.0042 0.2300 1157.9655 0.110658 -416.676250 -416.667996 -416.667052 -416.709033 31.308 -1481.974828 -1490.127425 -1498.424349 -1379.417267 23192 gdb_23193 ON=C1CN2CC12C#N 2.63685 1.384830 0.998350 4.3723 72.36 -0.2571 -0.0235 0.2337 1133.0853 0.100441 -432.779441 -432.771581 -432.770637 -432.812024 29.133 -1398.123937 -1405.634593 -1413.338521 -1301.818249 23193 gdb_23194 ON=C1CC2CC12C=O 3.13237 1.186740 0.944750 2.5431 75.59 -0.2435 -0.0337 0.2098 1208.8042 0.122662 -437.824201 -437.815833 -437.814889 -437.857353 30.968 -1586.743730 -1595.713344 -1604.603264 -1477.784323 23194 gdb_23195 ON=C1CN2CC12C=O 3.20078 1.202350 0.952100 3.0552 72.00 -0.2450 -0.0511 0.1940 1183.8052 0.110845 -453.854990 -453.846759 -453.845815 -453.888063 30.083 -1457.459934 -1465.626336 -1473.923260 -1354.828327 23195 gdb_23196 ON=C1CC2NC12C=O 3.31825 1.175830 0.942570 2.4473 72.49 -0.2445 -0.0451 0.1994 1191.6576 0.111257 -453.859795 -453.851649 -453.850705 -453.892684 30.066 -1460.475114 -1468.694855 -1476.991779 -1357.728046 23196 gdb_23197 ON=C1CC2OC12C=O 3.24789 1.187250 0.940730 3.6230 68.06 -0.2625 -0.0516 0.2109 1179.9226 0.098028 -473.733777 -473.725594 -473.724649 -473.766978 29.518 -1393.668624 -1400.976593 -1408.679894 -1297.854902 23197 gdb_23198 CCC12CC1CC2=NO 2.20989 1.420370 0.966740 1.0748 83.89 -0.2278 0.0182 0.2460 1270.8724 0.169770 -403.086439 -403.077225 -403.076281 -403.120456 34.826 -1887.291048 -1899.284628 -1910.546532 -1752.388536 23198 gdb_23199 CCC12CN1CC2=NO 2.24972 1.426330 0.970560 0.9821 80.43 -0.2288 0.0054 0.2343 1249.0350 0.158146 -419.124048 -419.114977 -419.114033 -419.158022 33.897 -1762.286863 -1773.480996 -1784.149904 -1633.734742 23199 gdb_23200 CCC12NC1CC2=NO 2.28500 1.402370 0.966600 2.0776 80.31 -0.2270 0.0120 0.2390 1253.5287 0.158182 -419.122515 -419.113423 -419.112479 -419.156439 34.124 -1761.324892 -1772.505847 -1783.174755 -1632.741395 23200 gdb_23201 CCC12OC1CC2=NO 2.33697 1.395140 0.969490 1.7267 76.39 -0.2475 0.0019 0.2494 1236.0863 0.145376 -439.007226 -438.998207 -438.997263 -439.041223 33.422 -1701.250945 -1711.589156 -1721.665068 -1579.450821 23201 gdb_23202 COC12CC1CC2=NO 2.40300 1.422600 0.994290 0.9039 77.17 -0.2306 0.0121 0.2428 1207.0978 0.145744 -438.996750 -438.987792 -438.986848 -439.030524 33.265 -1694.677161 -1705.053650 -1715.129562 -1572.737102 23202 gdb_23203 OCC12CC1CC2=NO 2.12713 1.541010 0.992930 1.8995 76.74 -0.2386 0.0075 0.2460 1195.2351 0.146837 -439.008117 -438.999324 -438.998380 -439.041768 33.115 -1701.810056 -1712.290083 -1722.365995 -1579.792813 23203 gdb_23204 OCC12CN1CC2=NO 2.14619 1.571390 1.000920 1.5571 73.34 -0.2382 -0.0052 0.2330 1168.6392 0.135135 -455.044107 -455.035459 -455.034515 -455.077658 32.222 -1575.789933 -1585.471770 -1594.954686 -1460.087314 23204 gdb_23205 OCC12NC1CC2=NO 3.25797 1.122560 0.913630 2.5930 73.39 -0.2250 0.0121 0.2372 1257.7387 0.134817 -455.043031 -455.034136 -455.033192 -455.076742 32.820 -1575.114733 -1584.641575 -1594.124491 -1459.512515 23205 gdb_23206 OCC12OC1CC2=NO 2.20962 1.528210 0.992610 2.9962 69.25 -0.2586 -0.0089 0.2497 1161.9431 0.122300 -474.926095 -474.917494 -474.916550 -474.959665 31.776 -1514.007280 -1522.830056 -1531.719976 -1405.054147 23206 gdb_23207 CC1CC(=NO)C11CC1 2.40929 1.319270 0.959580 1.0138 84.50 -0.2279 0.0077 0.2355 1279.2583 0.169278 -403.089371 -403.080077 -403.079133 -403.123589 35.179 -1889.130905 -1901.074284 -1912.336188 -1754.354522 23207 gdb_23208 CC1CC(=NO)C11CN1 2.48786 1.302650 0.950490 2.2805 81.17 -0.2331 -0.0006 0.2325 1266.1514 0.158063 -419.127222 -419.118124 -419.117180 -419.161250 34.182 -1764.278577 -1775.455767 -1786.124675 -1635.760341 23208 gdb_23209 CC1CC(=NO)C11CO1 2.51625 1.304970 0.947300 1.9388 77.44 -0.2450 -0.0121 0.2330 1251.2998 0.145356 -439.010268 -439.001286 -439.000342 -439.044148 33.405 -1703.159827 -1713.521256 -1723.597168 -1581.286284 23209 gdb_23210 CN1CC(=NO)C12CC2 2.59441 1.322620 0.970150 0.9420 81.62 -0.2078 0.0044 0.2122 1245.1709 0.157478 -419.118381 -419.109297 -419.108352 -419.152031 34.301 -1758.730769 -1769.916745 -1780.585025 -1629.975335 23210 gdb_23211 ON=C1CC(O)C11CC1 2.51682 1.303920 0.953480 0.7716 77.50 -0.2347 -0.0002 0.2345 1234.1029 0.145956 -439.014519 -439.005577 -439.004633 -439.048231 33.838 -1705.827368 -1716.213897 -1726.289809 -1583.848404 23211 gdb_23212 ON=C1CC(O)C11CN1 2.54695 1.311040 0.951550 2.2307 74.14 -0.2356 -0.0119 0.2237 1213.6650 0.134735 -455.054699 -455.045897 -455.044953 -455.088294 32.916 -1582.436508 -1592.021708 -1601.504624 -1466.761499 23212 gdb_23213 ON=C1CC(O)C11CO1 2.58623 1.300750 0.946630 2.3224 70.39 -0.2497 -0.0202 0.2296 1203.1911 0.121887 -474.933071 -474.924407 -474.923463 -474.966569 32.131 -1518.384782 -1527.168026 -1536.057946 -1409.386469 23213 gdb_23214 ON=C1C2CC(C2)C1=O 2.98272 1.522000 1.190250 2.9816 74.36 -0.2321 -0.0541 0.1780 1036.1225 0.125417 -437.839754 -437.832476 -437.831532 -437.871477 28.567 -1596.503378 -1606.156976 -1615.046896 -1486.647260 23214 gdb_23215 ON=C1C2CC(N2)C1=O 3.01470 1.527050 1.192820 3.4789 70.72 -0.2322 -0.0610 0.1712 1018.1383 0.113595 -453.868991 -453.861769 -453.860825 -453.900704 28.034 -1466.245687 -1475.045246 -1483.342170 -1362.760668 23215 gdb_23216 ON=C1C2CC(O2)C1=O 3.04290 1.530070 1.193250 2.7791 67.13 -0.2338 -0.0682 0.1657 1001.5855 0.100904 -473.751365 -473.744214 -473.743269 -473.783079 27.348 -1404.705252 -1412.660811 -1420.364111 -1307.958424 23216 gdb_23217 CC1C2CC(C2)C1=NO 2.73265 1.494510 1.175600 1.0139 82.18 -0.2358 0.0210 0.2569 1111.5829 0.172245 -403.102608 -403.094498 -403.093553 -403.134868 32.462 -1897.437241 -1910.123591 -1921.384867 -1761.432196 23217 gdb_23218 CC1C2CC(O2)C1=NO 2.48107 1.585990 1.165770 1.5548 75.11 -0.2445 0.0058 0.2503 1089.6931 0.147822 -439.018926 -439.010928 -439.009984 -439.051251 31.196 -1708.592800 -1719.571698 -1729.647610 -1585.743481 23218 gdb_23219 CC1N2CC(C2)C1=NO 2.80779 1.520500 1.191670 0.7619 78.59 -0.2276 0.0142 0.2418 1080.4188 0.160569 -419.129278 -419.121299 -419.120354 -419.161451 31.653 -1765.568735 -1777.448108 -1788.116388 -1635.886470 23219 gdb_23220 ON=C1C2CC(C2)C1O 2.93204 1.519300 1.219450 0.9203 74.85 -0.2499 0.0085 0.2584 1047.1143 0.149043 -439.029199 -439.021564 -439.020620 -439.060977 30.840 -1715.039200 -1726.245884 -1736.321796 -1591.846633 23220 gdb_23221 ON=C1C2CC(O2)C1O 2.87646 1.526050 1.206420 1.9437 68.18 -0.2434 -0.0060 0.2374 1024.4423 0.124603 -474.941962 -474.934414 -474.933470 -474.973932 29.572 -1523.963965 -1533.447508 -1542.337428 -1414.006818 23221 gdb_23222 ON=C1C=CC2CC1C2 3.58191 1.321610 1.133170 1.1623 82.92 -0.2200 -0.0311 0.1889 1101.5439 0.150218 -401.908840 -401.901641 -401.900697 -401.940195 29.551 -1776.188697 -1787.669602 -1797.745514 -1652.986718 23222 gdb_23223 ON=C1C=CC2CC1O2 3.70415 1.341640 1.148710 1.8314 75.17 -0.2329 -0.0430 0.1899 1057.9217 0.125854 -437.825422 -437.818402 -437.817458 -437.856719 28.200 -1587.509919 -1597.325415 -1606.215335 -1477.386482 23223 gdb_23224 ON=C1CCC2CC1C2 3.27191 1.292530 1.095630 1.0053 81.92 -0.2334 0.0215 0.2549 1157.4076 0.173188 -403.114351 -403.106419 -403.105475 -403.147383 31.427 -1904.806080 -1917.604126 -1928.866030 -1769.285471 23224 gdb_23225 ON=C1CCC2CC1O2 3.39645 1.311750 1.115180 1.8551 74.72 -0.2406 0.0065 0.2470 1110.6065 0.149218 -439.036945 -439.029345 -439.028401 -439.069135 29.940 -1719.899885 -1731.128531 -1741.204443 -1596.965852 23225 gdb_23226 ON=C1COC2CC1C2 3.39039 1.335410 1.132400 1.0627 75.11 -0.2379 0.0117 0.2496 1097.1461 0.148743 -439.028808 -439.021136 -439.020191 -439.061128 30.156 -1714.793844 -1725.977310 -1736.052594 -1591.941387 23226 gdb_23227 CC12C3C(CN13)C2=NO 2.74785 1.580020 1.152370 1.0577 76.40 -0.2292 0.0141 0.2433 1070.9369 0.135415 -417.895772 -417.887801 -417.886857 -417.928055 30.741 -1619.384238 -1629.491526 -1638.974442 -1503.141961 23227 gdb_23228 CC12C3CC(C13)C2=NO 2.63845 1.587510 1.141800 1.4853 79.94 -0.2224 0.0304 0.2528 1095.6355 0.147195 -401.858177 -401.850081 -401.849137 -401.890512 31.625 -1744.397209 -1755.315238 -1765.391150 -1621.810188 23228 gdb_23229 CC12C3CC(N13)C2=NO 2.70283 1.602730 1.147110 1.3901 76.69 -0.2284 0.0116 0.2400 1073.6286 0.135723 -417.908219 -417.900245 -417.899300 -417.940510 30.657 -1627.194843 -1637.300248 -1646.782536 -1510.957586 23229 gdb_23230 CC12C3OC(C13)C2=NO 2.68302 1.606720 1.152380 2.2219 72.40 -0.2299 0.0141 0.2440 1056.4562 0.122683 -437.765582 -437.757662 -437.756718 -437.797859 30.334 -1549.959780 -1559.210518 -1568.100438 -1440.451302 23230 gdb_23231 ON=C1C2CC3C2C13O 2.72200 1.578940 1.149050 1.5169 72.58 -0.2271 0.0236 0.2507 1050.5641 0.123495 -437.776744 -437.768974 -437.768030 -437.808752 30.439 -1556.964036 -1566.308900 -1575.198820 -1447.286758 23231 gdb_23232 ON=C1C2NC3C2C13O 2.76004 1.589550 1.156880 1.6426 68.99 -0.2254 0.0180 0.2434 1028.6227 0.111917 -453.803926 -453.796271 -453.795327 -453.835847 29.807 -1425.416814 -1433.944661 -1442.241585 -1322.062317 23232 gdb_23233 ON=C1C2OC3C2C13O 2.77531 1.605400 1.163700 2.4602 65.19 -0.2310 0.0081 0.2391 1008.1123 0.099167 -473.685455 -473.677963 -473.677019 -473.717287 29.020 -1363.346134 -1371.087712 -1378.791640 -1266.673352 23233 gdb_23234 CC1C2CCC2C1=NO 2.72800 1.375580 1.077930 0.8836 82.36 -0.2372 0.0069 0.2441 1179.0357 0.170674 -403.083936 -403.075169 -403.074225 -403.117585 33.548 -1885.720393 -1897.994469 -1909.256373 -1750.586958 23234 gdb_23235 CC1C2COC2C1=NO 2.37985 1.534900 1.093660 1.9954 75.92 -0.2384 -0.0100 0.2285 1136.3887 0.146815 -439.000320 -438.991775 -438.990831 -439.033859 31.789 -1696.917368 -1707.553018 -1717.628930 -1574.829844 23235 gdb_23236 CC1C2OCC2C1=NO 2.84378 1.394740 1.095160 1.1163 75.36 -0.2452 -0.0030 0.2422 1126.3597 0.146824 -439.006813 -438.998330 -438.997386 -439.040034 31.803 -1700.991784 -1711.666339 -1721.742251 -1578.704712 23236 gdb_23237 CC1N2CCC2C1=NO 2.81393 1.395650 1.090930 1.1698 78.80 -0.2166 -0.0009 0.2157 1148.9681 0.158999 -419.116823 -419.108190 -419.107246 -419.150401 32.658 -1757.753110 -1769.222092 -1779.891000 -1628.952496 23237 gdb_23238 ON=C1C(O)C2CCC12 2.77101 1.456990 1.144320 0.7950 74.86 -0.2458 -0.0076 0.2383 1098.2030 0.147367 -439.010192 -439.001846 -439.000902 -439.043146 32.050 -1703.112137 -1713.872661 -1723.948573 -1580.657520 23238 gdb_23239 ON=C1C(O)C2COC12 2.91892 1.403180 1.112940 0.9298 68.96 -0.2510 -0.0261 0.2249 1082.8519 0.123337 -474.923820 -474.915527 -474.914583 -474.957307 30.506 -1512.579697 -1521.595746 -1530.485666 -1403.574481 23239 gdb_23240 ON=C1C(O)C2OCC12 2.89504 1.455890 1.143460 2.4418 68.07 -0.2479 -0.0160 0.2319 1060.3951 0.123188 -474.926055 -474.917853 -474.916909 -474.959065 30.472 -1513.982179 -1523.055332 -1531.945252 -1404.677641 23240 gdb_23241 CC1C2C(O)C2C1=NO 2.54845 1.360610 1.187670 1.2246 75.95 -0.2305 0.0128 0.2433 1119.2088 0.145992 -439.007749 -438.998751 -438.997807 -439.041147 33.962 -1701.579132 -1711.930521 -1722.006433 -1579.403130 23241 gdb_23242 CC1C2C1C(=NO)C2C 2.45119 1.346720 1.082950 1.1039 83.49 -0.2289 0.0137 0.2426 1212.4680 0.169652 -403.083832 -403.074592 -403.073647 -403.117433 35.171 -1885.655132 -1897.632397 -1908.893673 -1750.491576 23242 gdb_23243 CC1C2C1C(=NO)C2O 2.71803 1.309450 1.101730 0.9916 76.13 -0.2361 0.0032 0.2393 1160.8146 0.146444 -439.006600 -438.997827 -438.996883 -439.039733 33.594 -1700.858124 -1711.350702 -1721.426614 -1578.515832 23243 gdb_23244 CC1C2N1C(C)C2=NO 2.52694 1.348040 1.105020 1.0382 80.25 -0.2270 0.0008 0.2278 1182.4362 0.157846 -419.122529 -419.113399 -419.112455 -419.156080 34.385 -1761.333677 -1772.490787 -1783.159695 -1632.516119 23244 gdb_23245 CN1C2C1C(=NO)C2O 2.77437 1.348410 1.120970 1.3037 72.72 -0.2379 -0.0070 0.2309 1120.8945 0.134439 -455.036241 -455.027554 -455.026610 -455.069379 32.732 -1570.853947 -1580.511311 -1589.994227 -1454.892167 23245 gdb_23246 ON=C1C2C(O)C2C1O 2.65052 1.388050 1.222330 2.8030 68.89 -0.2361 0.0043 0.2404 1061.6174 0.123304 -474.934893 -474.926563 -474.925619 -474.967670 31.896 -1519.528104 -1528.520935 -1537.410855 -1410.077356 23246 gdb_23247 ON=C1CC2CN2C1=N 3.17057 1.468400 1.105430 3.5098 73.83 -0.2420 -0.0551 0.1870 1067.3816 0.125504 -434.004865 -433.997258 -433.996314 -434.037232 29.359 -1539.236906 -1548.683427 -1557.573347 -1429.424714 23247 gdb_23248 ON=C1C2CC2OC1=N 2.97738 1.543380 1.097770 2.7192 72.28 -0.2444 -0.0452 0.1991 1054.3785 0.113137 -453.894180 -453.886790 -453.885845 -453.926135 28.643 -1482.052011 -1490.746148 -1499.042445 -1378.718849 23248 gdb_23249 ON=C1C2CC2CC1=O 2.89867 1.493730 1.080420 2.7680 74.57 -0.2340 -0.0641 0.1699 1088.4101 0.124388 -437.855065 -437.847378 -437.846434 -437.887416 29.660 -1606.111168 -1615.508115 -1624.398035 -1496.649126 23249 gdb_23250 ON=C1CC2CC2C1=O 3.02402 1.445670 1.108730 3.0286 73.95 -0.2318 -0.0597 0.1721 1079.6250 0.124702 -437.855731 -437.848065 -437.847121 -437.888043 29.513 -1606.529089 -1615.939214 -1624.829134 -1497.042574 23250 gdb_23251 ON=C1CC2CN2C1=O 3.21218 1.471530 1.104090 3.8377 70.34 -0.2435 -0.0662 0.1774 1053.0416 0.112911 -453.898092 -453.890545 -453.889601 -453.930526 28.543 -1484.506826 -1493.102445 -1501.399369 -1381.474241 23251 gdb_23252 ON=C1C2NC2CC1=O 2.93778 1.506540 1.084550 3.7280 70.95 -0.2358 -0.0653 0.1705 1066.0682 0.112956 -453.894559 -453.887016 -453.886072 -453.926814 28.839 -1482.289837 -1490.887965 -1499.184889 -1379.144928 23252 gdb_23253 ON=C1CC2NC2C1=O 3.09101 1.454430 1.105340 3.2683 70.32 -0.2316 -0.0639 0.1677 1060.5188 0.113112 -453.892580 -453.885015 -453.884071 -453.924846 28.796 -1481.047997 -1489.632320 -1497.929244 -1377.909990 23253 gdb_23254 ON=C1C2OC2CC1=O 2.96179 1.520030 1.088630 2.6412 67.18 -0.2448 -0.0744 0.1704 1044.6637 0.100300 -473.777538 -473.770117 -473.769173 -473.809722 27.973 -1421.129045 -1428.915177 -1436.619105 -1324.677147 23254 gdb_23255 ON=C1CC2OC2C1=O 3.12744 1.466850 1.107750 2.9054 66.56 -0.2413 -0.0742 0.1671 1039.2692 0.100378 -473.774292 -473.766837 -473.765893 -473.806522 27.958 -1419.092151 -1426.856947 -1434.560875 -1322.669118 23255 gdb_23256 ON=C1C2CN2CC1=O 2.99209 1.502180 1.087210 1.8504 71.47 -0.2297 -0.0750 0.1547 1062.1480 0.112597 -453.887471 -453.879938 -453.878994 -453.919666 28.711 -1477.842053 -1486.446457 -1494.743381 -1374.659493 23256 gdb_23257 ON=C1CN2CC2C1=O 3.13959 1.452810 1.106490 2.1892 70.95 -0.2374 -0.0723 0.1651 1056.4836 0.112831 -453.887512 -453.879980 -453.879036 -453.919742 28.596 -1477.867781 -1486.472812 -1494.769736 -1374.707184 23257 gdb_23258 ON=C1C2CC2NC1=O 2.96100 1.528070 1.092480 3.6443 71.50 -0.2388 -0.0432 0.1956 1058.5405 0.113673 -453.921169 -453.913682 -453.912738 -453.953157 28.983 -1498.987852 -1507.621120 -1515.918044 -1395.675397 23258 gdb_23259 ON=C1C2CC2OC1=O 3.02681 1.550040 1.104980 3.9659 67.34 -0.2595 -0.0610 0.1985 1033.5607 0.100993 -473.795273 -473.788022 -473.787078 -473.827131 27.713 -1432.257917 -1440.150725 -1447.854653 -1335.601451 23259 gdb_23260 CC1=CC2CC2C1=NO 2.81044 1.490740 1.056950 0.8092 83.95 -0.2138 -0.0268 0.1870 1139.5162 0.147932 -401.914877 -401.906725 -401.905781 -401.947218 31.991 -1779.976969 -1790.859858 -1800.935770 -1657.393714 23260 gdb_23261 CC1=CC2NC2C1=NO 2.83243 1.503590 1.059330 1.4562 80.25 -0.2228 -0.0335 0.1893 1118.2093 0.136438 -417.950477 -417.942450 -417.941506 -417.982774 31.192 -1653.712118 -1663.784265 -1673.267181 -1537.478626 23261 gdb_23262 CC1=CC2OC2C1=NO 2.84764 1.513880 1.062880 2.0234 75.82 -0.2351 -0.0467 0.1884 1097.0041 0.123738 -437.832323 -437.824420 -437.823475 -437.864568 30.377 -1591.840358 -1601.101764 -1609.991056 -1482.311800 23262 gdb_23263 CC1=CN2CC2C1=NO 2.89456 1.495600 1.060930 1.0862 80.82 -0.2076 -0.0296 0.1780 1115.3395 0.136184 -417.953037 -417.944965 -417.944021 -417.985358 31.112 -1655.318541 -1665.362450 -1674.845366 -1539.100109 23263 gdb_23264 NC1=NC2CC2C1=NO 2.98606 1.532470 1.094780 1.7647 76.16 -0.2174 -0.0366 0.1808 1070.5490 0.125602 -434.029525 -434.021751 -434.020807 -434.061411 30.858 -1554.711278 -1564.053005 -1572.942925 -1444.597254 23264 gdb_23265 CC1C2CC2CC1=NO 2.47706 1.478400 1.059150 0.7458 81.46 -0.2403 0.0113 0.2516 1178.4601 0.171327 -403.117277 -403.108733 -403.107789 -403.150238 33.476 -1906.642171 -1919.056181 -1930.318085 -1771.077009 23265 gdb_23266 CC1C2NC2CC1=NO 2.56290 1.477240 1.059720 2.0018 78.24 -0.2362 0.0141 0.2504 1157.0887 0.159977 -419.159490 -419.151096 -419.150151 -419.192347 32.640 -1784.527037 -1796.145994 -1806.814274 -1655.273988 23266 gdb_23267 CC1C2OC2CC1=NO 2.60261 1.483190 1.063410 1.6892 74.28 -0.2463 0.0073 0.2537 1135.8594 0.147123 -439.043683 -439.035357 -439.034413 -439.076597 31.874 -1724.128041 -1734.901115 -1744.977027 -1601.648324 23267 gdb_23268 ON=C1CC2CC2C1O 2.56750 1.494760 1.084360 1.5498 74.22 -0.2536 -0.0013 0.2523 1121.5041 0.147918 -439.041289 -439.033018 -439.032074 -439.074107 32.080 -1722.625784 -1733.433372 -1743.509284 -1600.085827 23268 gdb_23269 ON=C1CN2CC2C1O 2.60984 1.514500 1.093370 1.5763 70.77 -0.2405 -0.0099 0.2306 1094.7067 0.136063 -455.073885 -455.065695 -455.064751 -455.106749 31.220 -1594.475896 -1604.445132 -1613.928048 -1478.342178 23269 gdb_23270 ON=C1CC2NC2C1O 2.67836 1.471760 1.072360 2.8204 70.91 -0.2435 0.0027 0.2462 1108.7805 0.136688 -455.081869 -455.073794 -455.072850 -455.114858 31.121 -1599.485928 -1609.527327 -1619.010243 -1483.430648 23270 gdb_23271 ON=C1CC2OC2C1O 2.65437 1.500050 1.081510 2.0947 67.08 -0.2526 -0.0043 0.2483 1085.7245 0.123683 -474.964352 -474.956284 -474.955340 -474.997386 30.504 -1538.013891 -1547.171130 -1556.061050 -1428.724414 23271 gdb_23272 CC1CC2CC2C1=NO 2.62820 1.430800 1.125990 0.9466 82.02 -0.2285 0.0138 0.2424 1150.4182 0.171672 -403.115545 -403.107032 -403.106088 -403.148281 33.486 -1905.555325 -1917.988789 -1929.250693 -1769.848974 23272 gdb_23273 CC1CC2NC2C1=NO 2.68135 1.438250 1.147860 1.6821 78.81 -0.2319 0.0083 0.2401 1120.9410 0.160349 -419.157078 -419.148748 -419.147803 -419.189703 32.583 -1783.013485 -1794.672602 -1805.340883 -1653.614854 23273 gdb_23274 CC1CC2OC2C1=NO 2.71739 1.449860 1.157310 1.8066 74.92 -0.2465 -0.0034 0.2431 1097.2550 0.147624 -439.041433 -439.033225 -439.032280 -439.074005 31.732 -1722.716145 -1733.563266 -1743.638551 -1600.021821 23274 gdb_23275 CC1OC2CC2C1=NO 2.74670 1.474070 1.136790 0.7367 75.32 -0.2332 0.0021 0.2353 1101.1078 0.146958 -439.033490 -439.025137 -439.024193 -439.066209 32.255 -1717.731841 -1728.487973 -1738.563885 -1595.129761 23275 gdb_23276 ON=C1C2CC2CC1O 2.77913 1.464850 1.166510 0.8372 74.97 -0.2383 -0.0008 0.2375 1085.7124 0.148381 -439.041773 -439.033636 -439.032691 -439.074386 31.906 -1722.929498 -1733.821172 -1743.896457 -1600.260902 23276 gdb_23277 ON=C1C2NC2CC1O 2.80728 1.482000 1.129100 2.3559 71.61 -0.2419 -0.0073 0.2346 1079.6915 0.136748 -455.078512 -455.070494 -455.069550 -455.111165 31.143 -1597.379380 -1607.456547 -1616.939463 -1481.113258 23277 gdb_23278 ON=C1C2OC2CC1O 2.83539 1.496900 1.139380 2.5155 67.92 -0.2532 -0.0178 0.2355 1055.7204 0.124063 -474.962701 -474.954799 -474.953855 -474.995284 30.290 -1536.977874 -1546.239279 -1555.129199 -1427.405390 23278 gdb_23279 ON=C1C2CN2CC1O 2.85966 1.470900 1.173730 1.5542 71.70 -0.2321 -0.0127 0.2193 1060.4081 0.136576 -455.075664 -455.067666 -455.066722 -455.108155 30.991 -1595.592235 -1605.681952 -1615.164868 -1479.224456 23279 gdb_23280 CC1=CC2CC1C2=NO 3.13704 1.209090 1.114590 1.1719 82.11 -0.2233 0.0120 0.2353 1175.6690 0.147344 -401.873588 -401.865408 -401.864463 -401.906195 31.789 -1754.067750 -1764.933068 -1775.008353 -1631.651412 23280 gdb_23281 CC1=CC2NC1C2=NO 3.04597 1.250170 1.130290 2.2289 78.22 -0.2192 0.0001 0.2194 1146.3111 0.135973 -417.908754 -417.900672 -417.899728 -417.941324 31.047 -1627.530560 -1637.568194 -1647.051110 -1511.468378 23281 gdb_23282 CC1=CC2OC1C2=NO 3.21792 1.213020 1.115310 1.9133 74.45 -0.2307 -0.0051 0.2256 1144.0102 0.123002 -437.786126 -437.778085 -437.777140 -437.818737 30.506 -1562.851325 -1572.026134 -1580.915427 -1453.552435 23282 gdb_23283 CC1C2CC(=NO)C1O2 2.78849 1.352850 1.184000 1.8575 74.97 -0.2455 0.0088 0.2543 1108.7870 0.147602 -439.021191 -439.013160 -439.012216 -439.053657 31.323 -1710.014108 -1720.972298 -1731.048210 -1587.253268 23283 gdb_23284 CC1C2CC1C(C2)=NO 3.80596 1.081150 1.030640 1.2416 83.30 -0.2333 0.0240 0.2573 1248.2894 0.171941 -403.102074 -403.093902 -403.092958 -403.134475 32.654 -1897.102152 -1909.749595 -1921.011499 -1761.185585 23284 gdb_23285 CC1C2CN1CC2=NO 3.98670 1.093970 1.047440 0.9920 79.64 -0.2271 0.0168 0.2439 1215.4546 0.160306 -419.129079 -419.121019 -419.120075 -419.161422 31.856 -1765.443861 -1777.272405 -1787.941313 -1635.868272 23285 gdb_23286 CN1C2CC1C(C2)=NO 3.89993 1.109080 1.060000 1.6118 80.25 -0.2157 0.0195 0.2352 1208.5970 0.159740 -419.127428 -419.119343 -419.118398 -419.159750 32.044 -1764.407843 -1776.220700 -1786.888981 -1634.819077 23286 gdb_23287 ON=C1CC2NC1C2O 4.10307 1.085980 1.033660 1.8193 72.54 -0.2381 0.0056 0.2437 1171.4871 0.137485 -455.069406 -455.061855 -455.060911 -455.101314 30.171 -1591.665283 -1602.035497 -1611.518413 -1474.931667 23287 gdb_23288 ON=C1CC2OC1C2O 4.17780 1.089630 1.034670 1.0886 68.60 -0.2465 -0.0004 0.2461 1156.6159 0.124381 -474.945605 -474.938085 -474.937141 -474.977520 29.690 -1526.249980 -1535.751094 -1544.641014 -1416.258320 23288 gdb_23289 ON=C1CC2CC1C2O 3.98152 1.085750 1.035450 0.7234 75.89 -0.2337 0.0179 0.2516 1189.2528 0.148385 -439.027378 -439.019508 -439.018564 -439.059482 31.417 -1713.896506 -1724.955725 -1735.031637 -1590.908507 23289 gdb_23290 CC1CC2CC1C2=NO 2.55486 1.386330 1.185670 1.1254 82.63 -0.2382 0.0234 0.2617 1148.3906 0.171972 -403.097216 -403.088954 -403.088010 -403.129804 32.696 -1894.053713 -1906.644681 -1917.906585 -1758.254490 23290 gdb_23291 CC1CC2NC1C2=NO 2.52940 1.422080 1.198110 1.8916 78.79 -0.2429 0.0152 0.2582 1122.0855 0.160498 -419.132084 -419.123924 -419.122980 -419.164627 31.969 -1767.329525 -1779.095319 -1789.764227 -1637.879439 23291 gdb_23292 CC1CC2OC1C2=NO 2.61913 1.385380 1.182400 1.5024 75.01 -0.2488 0.0089 0.2577 1117.6833 0.147587 -439.012010 -439.003886 -439.002942 -439.044603 31.443 -1704.252948 -1715.152779 -1725.228691 -1581.571801 23292 gdb_23293 CC1OC2CC1C2=NO 2.67421 1.408160 1.205980 1.4113 76.07 -0.2384 0.0070 0.2455 1101.3278 0.147451 -439.012904 -439.004842 -439.003898 -439.045348 31.430 -1704.813941 -1715.752678 -1725.828590 -1582.039295 23293 gdb_23294 ON=C1C2CC1C(O)C2 2.56811 1.428920 1.210940 1.5069 75.31 -0.2450 0.0115 0.2566 1088.3687 0.148613 -439.022895 -439.014987 -439.014042 -439.055237 31.305 -1711.083384 -1722.118757 -1732.194041 -1588.244732 23294 gdb_23295 ON=C1C2CC(O)C1N2 2.67500 1.389180 1.193980 1.7049 72.05 -0.2395 0.0050 0.2445 1080.7282 0.137141 -455.057909 -455.050049 -455.049105 -455.090283 30.696 -1584.450812 -1594.627126 -1604.110042 -1468.009615 23295 gdb_23296 ON=C1C2CC(O)C1O2 2.70120 1.396260 1.199690 2.1777 68.20 -0.2487 0.0067 0.2555 1066.4586 0.123853 -474.933664 -474.925750 -474.924806 -474.966123 30.286 -1518.756895 -1528.010770 -1536.900690 -1409.106600 23296 gdb_23297 ON=C1CC(=O)C2CC12 2.91989 1.329370 0.989210 2.5016 73.53 -0.2385 -0.0211 0.2174 1152.8639 0.124148 -437.865356 -437.857606 -437.856662 -437.897759 29.944 -1612.568863 -1621.926277 -1630.816197 -1503.139451 23297 gdb_23298 ON=C1CC(=O)C2NC12 2.96689 1.336110 0.997520 2.8060 70.03 -0.2383 -0.0284 0.2099 1129.8737 0.112591 -453.900829 -453.893189 -453.892245 -453.933180 29.203 -1486.224319 -1494.761579 -1503.058503 -1383.139650 23298 gdb_23299 ON=C1CC(=O)C2OC12 3.05375 1.330510 0.999000 2.4066 66.25 -0.2526 -0.0414 0.2112 1111.8080 0.099898 -473.781555 -473.774026 -473.773082 -473.813892 28.331 -1423.649749 -1431.368109 -1439.072037 -1327.293859 23299 gdb_23300 ON=C1CC(=O)N2CC12 3.23659 1.302220 0.990080 3.2740 69.74 -0.2519 -0.0241 0.2277 1130.1715 0.112234 -453.906991 -453.899328 -453.898384 -453.939511 29.003 -1490.091029 -1498.613856 -1506.910780 -1387.112410 23300 gdb_23301 CC1=CC(=NO)C2CC12 2.86774 1.299650 0.956220 1.7015 85.93 -0.2115 -0.0262 0.1853 1234.1896 0.147704 -401.918929 -401.910651 -401.909707 -401.951546 32.098 -1782.519636 -1793.323458 -1803.399370 -1660.109572 23301 gdb_23302 CC1=CC(=NO)C2CN12 3.14131 1.281910 0.968370 1.3450 82.70 -0.2075 -0.0285 0.1790 1203.3241 0.135927 -417.959035 -417.950881 -417.949937 -417.991571 31.204 -1659.082340 -1669.074794 -1678.557710 -1542.998823 23302 gdb_23303 CC1=CC(=NO)C2NC12 2.92100 1.301910 0.957290 2.0944 82.44 -0.2195 -0.0325 0.1870 1215.5832 0.136247 -417.954003 -417.945858 -417.944913 -417.986555 31.274 -1655.924715 -1665.922816 -1675.405104 -1539.851238 23303 gdb_23304 CC1=CC(=NO)C2OC12 2.96375 1.303970 0.960160 2.1182 78.22 -0.2314 -0.0453 0.1861 1196.5811 0.123500 -437.835437 -437.827393 -437.826449 -437.867966 30.494 -1593.794421 -1602.967348 -1611.857268 -1484.444076 23304 gdb_23305 NC1=CC(=NO)C2CC12 2.94564 1.308520 0.964470 3.4439 83.23 -0.1864 -0.0041 0.1823 1195.2273 0.137228 -417.973774 -417.965751 -417.964807 -418.005940 31.940 -1668.331195 -1678.405852 -1687.888768 -1552.015500 23305 gdb_23306 NC1=CC(=NO)C2NC12 3.00323 1.310130 0.965130 3.2508 79.98 -0.1916 -0.0113 0.1803 1176.9068 0.125773 -434.008612 -434.000729 -433.999785 -434.040714 31.072 -1541.588183 -1550.861511 -1559.751431 -1431.609700 23306 gdb_23307 NC1=CC(=NO)C2OC12 3.05469 1.311500 0.968350 3.1351 76.02 -0.2002 -0.0241 0.1762 1157.5742 0.112976 -453.890337 -453.882557 -453.881613 -453.922393 30.344 -1479.640494 -1488.089903 -1496.386827 -1376.370710 23307 gdb_23308 CC1CC(=NO)C2CC12 2.90793 1.239020 0.955350 1.1471 83.07 -0.2275 0.0175 0.2450 1264.9247 0.171393 -403.118269 -403.109730 -403.108786 -403.151194 33.574 -1907.264660 -1919.681808 -1930.943712 -1771.676908 23308 gdb_23309 CC1CC(=NO)C2NC12 3.02646 1.235800 0.961040 1.7259 79.76 -0.2300 0.0109 0.2408 1242.0737 0.160059 -419.158787 -419.150398 -419.149454 -419.191624 32.707 -1784.085898 -1795.707992 -1806.376900 -1654.820299 23309 gdb_23310 CC1CC(=NO)C2OC12 3.09973 1.237370 0.967030 1.8653 75.90 -0.2455 -0.0014 0.2441 1220.7468 0.147301 -439.042473 -439.034168 -439.033224 -439.075363 31.874 -1723.368755 -1734.155007 -1744.230919 -1600.873978 23310 gdb_23311 ON=C1CC(O)C2CC12 3.00763 1.239600 0.961050 1.0565 75.93 -0.2316 0.0137 0.2454 1210.7970 0.147854 -439.041490 -439.033191 -439.032247 -439.074289 32.341 -1722.751913 -1733.541931 -1743.617843 -1600.200033 23311 gdb_23312 ON=C1CC(O)C2NC12 3.16599 1.231800 0.970760 2.0242 72.07 -0.2380 0.0032 0.2411 1185.2079 0.136822 -455.083948 -455.075925 -455.074981 -455.116713 31.143 -1600.790519 -1610.864549 -1620.347465 -1484.594678 23312 gdb_23313 ON=C1CC(O)C2OC12 3.14797 1.242710 0.968190 2.8063 68.75 -0.2499 -0.0053 0.2446 1170.9995 0.123668 -474.962520 -474.954454 -474.953510 -474.995174 30.699 -1536.864295 -1546.022789 -1554.912709 -1427.336364 23313 gdb_23314 ON=C1CC2CC2C=C1 3.47507 1.239050 1.050340 1.2499 83.73 -0.2158 -0.0284 0.1874 1162.1254 0.149421 -401.917374 -401.909712 -401.908768 -401.949392 30.644 -1781.543859 -1792.734227 -1802.810139 -1658.757918 23314 gdb_23315 ON=C1CC2NC2C=C1 3.53503 1.251340 1.052060 2.2245 80.23 -0.2190 -0.0323 0.1867 1140.7289 0.137943 -417.956631 -417.949097 -417.948152 -417.988590 29.833 -1657.573809 -1667.955318 -1677.437606 -1541.128219 23315 gdb_23316 ON=C1CC2OC2C=C1 3.57850 1.260720 1.056550 1.9093 76.13 -0.2286 -0.0449 0.1837 1118.2887 0.125100 -437.839963 -437.832516 -437.831572 -437.871919 29.075 -1596.634527 -1606.182077 -1615.071997 -1486.924619 23316 gdb_23317 ON=C1CN2CC2C=C1 3.54835 1.269290 1.076430 1.0848 80.74 -0.2182 -0.0372 0.1810 1122.6219 0.137518 -417.950653 -417.943117 -417.942173 -417.982577 29.771 -1653.822560 -1664.202814 -1673.685730 -1537.355007 23317 gdb_23318 ON=C1CCC2CC2C1 2.94886 1.270990 1.091210 0.8729 81.43 -0.2381 0.0142 0.2522 1179.8428 0.172993 -403.114185 -403.106053 -403.105109 -403.146906 32.246 -1904.701913 -1917.374457 -1928.636361 -1768.986149 23318 gdb_23319 ON=C1CCC2OC2C1 3.57249 1.201780 0.996500 1.3100 74.49 -0.2429 0.0105 0.2533 1179.4692 0.148706 -439.044489 -439.036599 -439.035655 -439.077061 30.724 -1724.633813 -1735.680481 -1745.756393 -1601.939488 23319 gdb_23320 ON=C1COC2CC2C1 3.33504 1.241740 1.053510 1.3520 75.15 -0.2433 0.0023 0.2456 1159.9643 0.148318 -439.026501 -439.018496 -439.017552 -439.059332 31.021 -1713.346181 -1724.320686 -1734.396598 -1590.814381 23320 gdb_23321 ON=C1CC2CC1C=C2 3.47796 1.327210 1.245790 0.9137 79.48 -0.2332 0.0021 0.2354 1060.3036 0.149918 -401.918274 -401.911130 -401.910186 -401.949655 29.437 -1782.108617 -1793.624035 -1803.699947 -1658.922953 23321 gdb_23322 ON=C1CC2OC1C=C2 3.63079 1.338470 1.257040 1.5499 71.99 -0.2417 -0.0096 0.2321 1020.9068 0.125648 -437.835825 -437.828859 -437.827915 -437.867153 28.075 -1594.037895 -1603.887276 -1612.777196 -1483.933911 23322 gdb_23323 ON=C1CC2CC1CO2 3.45210 1.283940 1.203840 1.2129 74.51 -0.2408 0.0107 0.2515 1080.2634 0.149686 -439.056035 -439.048727 -439.047783 -439.087725 29.397 -1731.879032 -1743.290911 -1753.366823 -1608.631244 23323 gdb_23324 ON=C1CC2CCC1C2 3.25934 1.278390 1.192730 1.0455 81.46 -0.2352 0.0186 0.2539 1125.9590 0.173933 -403.137271 -403.129731 -403.128787 -403.169129 30.838 -1919.188586 -1932.232615 -1943.494519 -1782.931282 23324 gdb_23325 ON=C1CC2CCC1O2 3.40887 1.287070 1.199410 1.4206 73.98 -0.2449 0.0090 0.2539 1087.4280 0.149832 -439.059568 -439.052208 -439.051263 -439.091397 29.428 -1734.096021 -1745.475269 -1755.550554 -1610.935457 23325 gdb_23326 ON=C1CC2COC1C2 3.42908 1.293770 1.208800 1.9690 74.89 -0.2395 0.0071 0.2465 1080.2238 0.149736 -439.054156 -439.046863 -439.045919 -439.085833 29.327 -1730.699942 -1742.121234 -1752.197146 -1607.443997 23326 gdb_23327 ON=C1CC2COC1O2 3.36906 1.414950 1.258000 1.7772 67.14 -0.2437 -0.0021 0.2416 1012.4039 0.125789 -474.977936 -474.970800 -474.969856 -475.009600 27.859 -1546.537974 -1556.280051 -1565.169971 -1436.388809 23327 gdb_23328 ON=C1CC2OCC1O2 3.61402 1.296580 1.213990 1.0105 66.93 -0.2513 0.0003 0.2516 1040.7081 0.125715 -474.981751 -474.974666 -474.973722 -475.013366 27.824 -1548.931920 -1558.706001 -1567.595921 -1438.752008 23328 gdb_23329 ON=C1C2CC1C2C#C 2.22325 1.579530 1.082460 1.2117 79.40 -0.2391 0.0306 0.2697 1120.6950 0.122965 -400.607760 -400.599665 -400.598720 -400.640418 31.235 -1587.600908 -1596.742459 -1605.631751 -1478.587534 23329 gdb_23330 ON=C1C2CC1C2C#N 2.25579 1.572470 1.086450 4.2383 74.19 -0.2534 0.0129 0.2663 1096.4489 0.112735 -416.713879 -416.706165 -416.705220 -416.746350 29.099 -1505.587364 -1514.078816 -1522.375112 -1402.834020 23330 gdb_23331 ON=C1C2NC1C2C#C 2.17433 1.619400 1.081430 1.7233 75.89 -0.2474 0.0171 0.2645 1102.4055 0.111176 -416.634557 -416.626529 -416.625584 -416.667230 30.614 -1455.812095 -1464.106509 -1472.402805 -1353.185508 23331 gdb_23332 ON=C1C2NC1C2C#N 2.19976 1.616210 1.085890 2.9665 70.84 -0.2629 -0.0004 0.2624 1078.1024 0.100851 -432.739544 -432.731885 -432.730941 -432.772036 28.540 -1373.088211 -1380.724995 -1388.428923 -1276.725419 23332 gdb_23333 ON=C1C2OC1C2C#C 2.26185 1.545040 1.062960 1.3782 71.80 -0.2517 0.0018 0.2535 1101.3080 0.098205 -436.511787 -436.503811 -436.502867 -436.544485 30.111 -1391.043753 -1398.482245 -1406.186173 -1295.170418 23333 gdb_23334 ON=C1C2OC1C2C#N 2.29177 1.540460 1.067000 2.1021 66.88 -0.2672 -0.0166 0.2506 1076.9544 0.087843 -452.616125 -452.608509 -452.607564 -452.648642 28.069 -1307.912616 -1314.687831 -1321.798135 -1218.303076 23334 gdb_23335 ON=C1C2CC1C2C=O 2.53482 1.284830 0.986920 2.6396 74.48 -0.2407 -0.0331 0.2076 1189.2503 0.123164 -437.785670 -437.777611 -437.776666 -437.818698 30.057 -1562.565181 -1571.728695 -1580.617987 -1453.527962 23335 gdb_23336 ON=C1C2NC1C2C=O 2.46776 1.309250 0.984170 0.9996 70.71 -0.2417 -0.0422 0.1995 1172.9291 0.111297 -453.810720 -453.802699 -453.801755 -453.843855 29.503 -1429.680110 -1437.978289 -1446.275213 -1327.087409 23336 gdb_23337 ON=C1C2OC1C2C=O 2.26762 1.585610 1.114400 1.8567 66.36 -0.2538 -0.0444 0.2094 1065.2085 0.098073 -473.685180 -473.677176 -473.676232 -473.718341 28.979 -1363.173569 -1370.593863 -1378.297791 -1267.334747 23337 gdb_23338 ON=C1C2CC1N2C=O 2.31166 1.541960 1.105630 3.3441 71.62 -0.2484 -0.0085 0.2399 1089.0427 0.111364 -453.830705 -453.822798 -453.821853 -453.863541 29.255 -1442.220877 -1450.590592 -1458.886889 -1339.440551 23338 gdb_23339 CCC1C2CC1C2=NO 3.46545 0.956870 0.866670 1.5454 84.41 -0.2335 0.0367 0.2702 1416.1668 0.170421 -403.048354 -403.039438 -403.038494 -403.082253 33.895 -1863.392368 -1875.572945 -1886.834849 -1728.415810 23339 gdb_23340 CCC1C2NC1C2=NO 3.76844 0.931610 0.856010 0.3578 81.48 -0.2306 0.0227 0.2534 1412.8908 0.158960 -419.083568 -419.074762 -419.073818 -419.117274 33.161 -1736.885299 -1748.245722 -1758.914630 -1608.165005 23340 gdb_23341 CCC1C2OC1C2=NO 3.80274 0.934200 0.857070 1.7550 77.46 -0.2455 0.0099 0.2554 1398.0235 0.145634 -438.956788 -438.948010 -438.947066 -438.990495 32.777 -1669.600646 -1680.090087 -1690.165999 -1547.618544 23341 gdb_23342 CCN1C2CC1C2=NO 2.20396 1.430910 1.048220 0.1607 80.96 -0.2280 0.0238 0.2518 1214.6063 0.158064 -419.079398 -419.070589 -419.069645 -419.113157 33.309 -1734.268586 -1745.627127 -1756.296035 -1605.581550 23342 gdb_23343 COC1C2CC1C2=NO 3.90861 0.973650 0.900140 1.4146 77.52 -0.2369 0.0281 0.2650 1332.2784 0.146505 -438.967285 -438.958647 -438.957703 -439.000830 32.203 -1676.187608 -1686.764900 -1696.840812 -1554.103850 23343 gdb_23344 COC1C2NC1C2=NO 4.11483 0.955670 0.890530 1.3003 74.70 -0.2315 0.0140 0.2456 1328.7764 0.134833 -454.995215 -454.986619 -454.985675 -455.028847 31.536 -1545.109763 -1554.824230 -1564.307146 -1429.457972 23344 gdb_23345 COC1C2OC1C2=NO 4.13660 0.956400 0.888500 2.3975 70.70 -0.2477 0.0008 0.2484 1318.0881 0.121503 -474.867576 -474.858998 -474.858054 -474.901250 31.152 -1477.286080 -1486.123290 -1495.013210 -1368.398209 23345 gdb_23346 OCC1C2CC1C2=NO 4.13087 0.896560 0.863320 2.5194 77.40 -0.2346 0.0361 0.2707 1375.4292 0.146980 -438.967470 -438.958776 -438.957832 -439.001206 32.582 -1676.303697 -1686.845848 -1696.921760 -1554.339793 23346 gdb_23347 OCC1C2NC1C2=NO 3.87520 0.924670 0.853500 1.3026 74.03 -0.2366 0.0172 0.2538 1356.9223 0.135634 -455.003351 -454.994776 -454.993831 -455.036962 31.882 -1550.215176 -1559.942821 -1569.425109 -1434.550207 23347 gdb_23348 OCC1C2OC1C2=NO 3.91860 0.927130 0.854990 0.5174 70.12 -0.2515 0.0042 0.2557 1341.8947 0.122269 -474.876162 -474.867612 -474.866668 -474.909761 31.511 -1482.673873 -1491.528652 -1500.418572 -1373.738938 23348 gdb_23349 ON=C1CC(C1)C1CC1 5.59344 0.740470 0.679080 1.0623 84.61 -0.2392 0.0100 0.2492 1647.5361 0.169913 -403.083302 -403.074238 -403.073294 -403.117964 34.089 -1885.322553 -1897.410258 -1908.672162 -1750.824784 23349 gdb_23350 ON=C1CC(C1)C1CO1 5.10491 0.814990 0.784600 2.1284 76.52 -0.2412 0.0093 0.2504 1458.5151 0.146254 -439.005718 -438.997034 -438.996089 -439.039770 32.134 -1700.304661 -1710.853088 -1720.928372 -1578.539050 23350 gdb_23351 ON=C1CC(C1)N1CC1 5.73492 0.777720 0.709500 1.7252 81.75 -0.2394 0.0089 0.2483 1566.4154 0.158085 -419.118654 -419.109816 -419.108872 -419.152913 33.064 -1758.902079 -1770.242422 -1780.911330 -1630.528798 23351 gdb_23352 C1CC1N2CC(=NO)C2 5.86181 0.777940 0.710820 0.8192 82.01 -0.2220 0.0050 0.2271 1569.8951 0.158111 -419.116908 -419.108047 -419.107103 -419.151002 33.097 -1757.806449 -1769.132359 -1779.801267 -1629.329629 23352 gdb_23353 CC(=NO)C1CC2CC12 3.18003 1.151790 0.942180 0.6588 81.73 -0.2357 0.0178 0.2536 1286.5934 0.169816 -403.080419 -403.071295 -403.070351 -403.114760 34.240 -1883.513444 -1895.563499 -1906.825403 -1748.814245 23353 gdb_23354 CC(=NO)C1CC2NC12 3.98943 0.978670 0.917300 1.9561 79.96 -0.2267 0.0162 0.2429 1317.8284 0.158852 -419.119618 -419.110775 -419.109831 -419.153639 33.326 -1759.506998 -1770.844203 -1781.513111 -1630.984370 23354 gdb_23355 CC(=NO)C1CC2OC12 3.26748 1.170050 0.957260 2.0766 74.71 -0.2385 0.0139 0.2525 1237.5036 0.145438 -439.001599 -438.992643 -438.991699 -439.036152 32.732 -1697.719952 -1708.097696 -1718.173608 -1576.268723 23355 gdb_23356 CC(=NO)C1OC2CC12 3.27081 1.184430 0.974090 1.1919 74.54 -0.2367 0.0064 0.2432 1225.0051 0.145530 -438.996567 -438.987639 -438.986695 -439.031203 32.783 -1694.562327 -1704.957641 -1715.033553 -1573.163180 23356 gdb_23357 CC12CC3C(C13)C2=NO 2.73819 1.532780 1.177210 1.5144 79.75 -0.2250 0.0311 0.2560 1084.6395 0.147021 -401.859243 -401.851172 -401.850228 -401.891498 31.755 -1745.066133 -1755.999850 -1766.075762 -1622.428912 23357 gdb_23358 CC12CC3C(N13)C2=NO 2.85142 1.526500 1.189260 1.3670 76.62 -0.2306 0.0114 0.2421 1061.7344 0.135524 -417.909237 -417.901273 -417.900329 -417.941468 30.777 -1627.833647 -1637.945327 -1647.428243 -1511.558739 23358 gdb_23359 CC12CN3C(C13)C2=NO 2.76163 1.553880 1.179880 1.5430 76.09 -0.2325 0.0131 0.2456 1063.0966 0.135302 -417.894260 -417.886315 -417.885371 -417.926463 30.812 -1618.435445 -1628.559047 -1638.041963 -1502.142967 23359 gdb_23360 CC12OC3C(C13)C2=NO 2.95565 1.632420 1.262880 1.9316 71.81 -0.2322 0.0157 0.2479 994.5234 0.122493 -437.770152 -437.762346 -437.761402 -437.802128 30.461 -1552.827496 -1562.149770 -1571.039690 -1443.130138 23360 gdb_23361 ON=C1C2C3CC1(O)C23 3.08061 1.617750 1.278130 1.0977 71.67 -0.2392 0.0178 0.2571 981.3185 0.123693 -437.786308 -437.778784 -437.777839 -437.817881 30.249 -1562.965532 -1572.464763 -1581.354055 -1453.015287 23361 gdb_23362 ON=C1C2C3N2CC13O 3.13969 1.623550 1.278400 1.4764 68.16 -0.2412 0.0011 0.2424 961.4530 0.112024 -453.821499 -453.814115 -453.813171 -453.853007 29.253 -1436.444030 -1445.141932 -1453.438856 -1332.830371 23362 gdb_23363 CC(=NO)C(=O)N1CC1 2.78997 1.228190 0.883230 3.0550 75.06 -0.2490 -0.0474 0.2016 1284.7976 0.133879 -455.102023 -455.092624 -455.091680 -455.136925 33.256 -1612.132744 -1621.343321 -1630.826238 -1497.277890 23363 gdb_23364 NC(=[NH2+])C(=N[O-])C1CN1 2.68984 1.290920 0.934150 6.8690 79.81 -0.1808 -0.0490 0.1318 1228.9012 0.136242 -451.249106 -451.240078 -451.239134 -451.282846 34.001 -1543.553541 -1552.996296 -1562.479212 -1427.609330 23364 gdb_23365 NC(=[NH2+])C(=N[O-])C1CO1 1.93801 1.703010 0.969280 5.8361 75.47 -0.1766 -0.0389 0.1376 1170.3807 0.123350 -471.137692 -471.128810 -471.127866 -471.171407 32.963 -1485.911192 -1494.557011 -1503.446931 -1376.688858 23365 gdb_23366 C1CC1C(=NO)C(=O)N 2.57801 1.294170 0.924190 3.2315 73.46 -0.2475 -0.0376 0.2099 1244.1443 0.135323 -455.124597 -455.115343 -455.114399 -455.159029 34.082 -1626.298133 -1635.599698 -1645.082614 -1511.148349 23366 gdb_23367 CC(C)C(=NO)C1CC1 1.82593 1.456510 0.947850 0.6709 85.89 -0.2323 0.0133 0.2455 1344.1404 0.192451 -404.299746 -404.289556 -404.288612 -404.334801 38.288 -2020.800491 -2033.958727 -2046.406623 -1873.178371 23367 gdb_23368 CC(C)C(=NO)C1CN1 1.94946 1.333720 0.979820 1.7574 82.32 -0.2303 0.0035 0.2339 1321.2329 0.181281 -420.344463 -420.334264 -420.333320 -420.380257 37.271 -1900.256639 -1912.520048 -1924.374948 -1759.475623 23368 gdb_23369 CC(C)C(=NO)C1CO1 1.78530 1.495610 0.985270 1.1665 78.80 -0.2447 -0.0005 0.2443 1289.1470 0.168137 -440.224428 -440.214342 -440.213398 -440.259705 36.697 -1837.204535 -1848.650299 -1859.912203 -1702.836660 23369 gdb_23370 CC(O)C(=NO)C1CC1 2.47252 1.196160 0.925410 2.1788 78.93 -0.2434 0.0007 0.2441 1324.2365 0.168986 -440.229992 -440.220107 -440.219163 -440.264686 36.961 -1840.695995 -1852.267889 -1863.529793 -1705.962283 23370 gdb_23371 CC(=NO)C(O)C1CC1 2.62308 1.020200 0.873030 1.7143 78.86 -0.2424 0.0115 0.2539 1407.7658 0.168151 -440.229842 -440.219556 -440.218611 -440.265706 37.317 -1840.601869 -1851.922131 -1863.183408 -1706.602342 23371 gdb_23372 CC(=N[O-])C(O)C1C[NH2+]1 3.59820 0.935900 0.881000 13.6689 82.68 -0.1073 -0.0078 0.0995 1363.9994 0.156031 -456.184464 -456.174779 -456.173834 -456.219428 35.581 -1663.522594 -1674.330809 -1684.999089 -1535.335683 23372 gdb_23373 CC(=NO)C(O)C1CO1 3.45295 0.909350 0.906790 1.4296 71.81 -0.2485 0.0063 0.2547 1360.9495 0.144782 -476.153638 -476.143813 -476.142869 -476.189509 35.030 -1656.449940 -1666.281751 -1676.357663 -1535.569744 23373 gdb_23374 CC(C1CC1)C(C)=NO 2.84013 1.008640 0.817200 0.5898 85.84 -0.2387 0.0176 0.2562 1468.2911 0.191702 -404.303295 -404.292807 -404.291863 -404.339236 38.557 -2023.027520 -2035.998759 -2048.446655 -1875.961373 23374 gdb_23375 CC(C1CO1)C(C)=NO 2.58010 1.052750 0.845620 1.6698 78.13 -0.2460 0.0105 0.2566 1411.1867 0.167635 -440.226674 -440.216350 -440.215406 -440.262682 36.878 -1838.613920 -1849.910337 -1861.172241 -1704.704755 23375 gdb_23376 CC(N1CC1)C(C)=NO 2.67300 1.034290 0.915980 0.7634 83.00 -0.2364 0.0143 0.2507 1388.8552 0.179913 -420.340940 -420.330634 -420.329689 -420.376523 37.575 -1898.045925 -1910.242190 -1922.096463 -1757.132504 23376 gdb_23377 CC1C2C3C1C2C3=NO 5.07151 0.999740 0.930890 1.6713 81.48 -0.2293 0.0315 0.2608 1285.1320 0.147025 -401.826460 -401.818510 -401.817566 -401.858789 31.054 -1724.494506 -1735.504151 -1745.580063 -1601.903720 23377 gdb_23378 CC1C2C3N1C2C3=NO 5.20404 1.019400 0.950790 2.0623 78.72 -0.2302 0.0082 0.2384 1250.4438 0.135080 -417.853925 -417.846069 -417.845125 -417.886171 30.393 -1593.124869 -1603.304320 -1612.787236 -1476.859374 23378 gdb_23379 CN1C2C3C1C2C3=NO 6.42901 0.971570 0.936010 1.1710 78.04 -0.2262 0.0250 0.2512 1260.6905 0.134955 -417.851891 -417.844105 -417.843161 -417.883982 30.360 -1591.848516 -1602.071893 -1611.554809 -1475.485757 23379 gdb_23380 ON=C1C2C3C(O)C2C13 6.38777 0.953560 0.921500 2.2455 74.10 -0.2306 0.0314 0.2620 1242.2674 0.123620 -437.752028 -437.744363 -437.743418 -437.784104 29.732 -1541.454523 -1550.865276 -1559.754568 -1431.819916 23380 gdb_23381 CC(=NO)C1C2CC1C2 3.62441 1.084560 0.962340 0.4775 82.99 -0.2391 0.0135 0.2526 1285.9674 0.170461 -403.058910 -403.050154 -403.049210 -403.093023 33.144 -1870.016353 -1882.297332 -1893.559236 -1735.174082 23381 gdb_23382 CC(=NO)C1C2CC1O2 3.69841 1.072770 0.950990 1.8756 75.22 -0.2344 0.0027 0.2371 1254.1323 0.145750 -438.970048 -438.961378 -438.960434 -439.004173 32.167 -1677.921415 -1688.478627 -1698.554539 -1556.201612 23382 gdb_23383 CC(=NO)C1C2CN1C2 3.72439 1.102730 0.981030 1.1708 79.58 -0.2306 0.0042 0.2347 1249.3346 0.158905 -419.083368 -419.074737 -419.073793 -419.117319 32.327 -1736.759797 -1748.230034 -1758.898942 -1608.193243 23383 gdb_23384 CC(=NO)C1C2CCC12 2.93285 1.204840 1.056840 0.6135 81.70 -0.2353 0.0139 0.2492 1225.8697 0.170004 -403.079864 -403.070724 -403.069780 -403.114571 34.090 -1883.165177 -1895.205192 -1906.467096 -1748.695646 23384 gdb_23385 CC(=NO)C1C2CCN12 3.01214 1.231120 1.081270 1.2977 77.82 -0.2313 0.0002 0.2315 1185.6071 0.158294 -419.116789 -419.107772 -419.106828 -419.151362 33.247 -1757.731775 -1768.959794 -1779.628702 -1629.555532 23385 gdb_23386 CC(=NO)C1C2COC12 3.02158 1.222440 1.088660 1.4959 74.51 -0.2302 0.0115 0.2416 1169.7561 0.145858 -438.994531 -438.985641 -438.984697 -439.029236 32.523 -1693.284718 -1703.703878 -1713.779790 -1571.928870 23386 gdb_23387 ON=C1C2CC1C=CC2 2.93514 1.381580 1.311150 1.0413 80.41 -0.2323 0.0123 0.2447 1058.4188 0.149269 -401.898841 -401.891348 -401.890404 -401.930602 30.114 -1769.914235 -1781.210652 -1791.286564 -1646.967024 23387 gdb_23388 ON=C1C2CC1N=CO2 3.18178 1.430050 1.348300 1.8330 69.10 -0.2478 -0.0088 0.2391 980.5610 0.114154 -453.878574 -453.871560 -453.870616 -453.910031 27.340 -1472.259106 -1481.189186 -1489.486110 -1368.613444 23388 gdb_23389 ON=C1C2CC=CC1N2 3.05117 1.371100 1.291590 0.2860 77.05 -0.2312 0.0045 0.2356 1046.0690 0.137873 -417.932895 -417.925496 -417.924552 -417.964629 29.442 -1642.679255 -1653.145478 -1662.628394 -1526.092475 23389 gdb_23390 ON=C1C2CC=CC1O2 3.05553 1.390630 1.315190 1.4093 72.87 -0.2427 -0.0080 0.2347 1022.4908 0.124912 -437.814311 -437.807003 -437.806059 -437.846011 28.750 -1580.537666 -1590.172439 -1599.062359 -1470.667115 23390 gdb_23391 ON=C1C2CC1CCC2 2.81761 1.331290 1.246290 1.1378 81.96 -0.2354 0.0184 0.2538 1120.2587 0.173463 -403.106723 -403.098838 -403.097894 -403.138950 31.531 -1900.019441 -1912.846980 -1924.108884 -1763.993687 23391 gdb_23392 ON=C1C2CC1COC2 3.02374 1.331210 1.254140 0.7539 75.45 -0.2376 0.0105 0.2481 1072.0662 0.149269 -439.023881 -439.016253 -439.015309 -439.055936 29.928 -1711.702107 -1722.913183 -1732.989095 -1588.683361 23392 gdb_23393 ON=C1C2CC1OCC2 2.77774 1.394960 1.323440 1.3066 75.54 -0.2433 0.0032 0.2465 1055.4088 0.149128 -439.020383 -439.012765 -439.011820 -439.052364 30.103 -1709.507081 -1720.724432 -1730.799716 -1586.441898 23393 gdb_23394 ON=C1C2CC1OCO2 2.99119 1.391720 1.334640 1.2081 68.58 -0.2574 -0.0128 0.2446 1010.0208 0.125127 -474.939058 -474.931776 -474.930832 -474.970773 28.486 -1522.141679 -1531.792140 -1540.682060 -1412.024517 23394 gdb_23395 ON=C1C2CCCC1N2 2.94740 1.317510 1.225030 0.1326 78.63 -0.2320 0.0152 0.2473 1109.0244 0.161983 -419.144116 -419.136277 -419.135333 -419.176418 30.919 -1774.879714 -1786.846938 -1797.515846 -1645.278397 23395 gdb_23396 ON=C1C2CCCC1O2 2.94013 1.343310 1.254390 1.3683 74.46 -0.2473 0.0063 0.2536 1080.9472 0.148979 -439.026417 -439.018650 -439.017705 -439.058742 30.214 -1713.293470 -1724.417322 -1734.492607 -1590.444151 23396 gdb_23397 ON=C1C2COCC1N2 2.89881 1.367660 1.306580 1.5081 72.12 -0.2389 0.0111 0.2500 1043.4980 0.137882 -455.059656 -455.052137 -455.051193 -455.091639 29.250 -1585.547071 -1595.937365 -1605.420281 -1468.860517 23397 gdb_23398 ON=C1C2COCC1O2 2.91738 1.387830 1.328300 0.4879 68.17 -0.2485 0.0012 0.2497 1019.5992 0.124809 -474.941027 -474.933596 -474.932652 -474.972968 28.586 -1523.377244 -1532.934206 -1541.824126 -1413.401899 23398 gdb_23399 ON=C1C2C=CC1C=C2 3.03411 1.501300 1.442450 1.0632 76.12 -0.2232 -0.0117 0.2115 968.5375 0.125464 -400.686592 -400.679610 -400.678665 -400.717700 28.599 -1637.068697 -1646.908666 -1655.797958 -1527.082685 23399 gdb_23400 ON=C1C2CCC1C=C2 2.87776 1.436730 1.396180 1.0639 79.21 -0.2374 0.0121 0.2495 1025.2840 0.149859 -401.910753 -401.903405 -401.902461 -401.942320 29.769 -1777.389122 -1788.776528 -1798.852440 -1654.320174 23400 gdb_23401 ON=C1C2COC1C=C2 3.00504 1.459170 1.413220 1.4346 72.57 -0.2398 -0.0065 0.2334 981.9542 0.125594 -437.824190 -437.817089 -437.816145 -437.855567 28.296 -1586.736828 -1596.501495 -1605.391415 -1476.663591 23401 gdb_23402 ON=C1C2CCC1CC2 2.66893 1.392540 1.350280 0.9484 81.36 -0.2408 0.0200 0.2608 1084.1317 0.174091 -403.128701 -403.120968 -403.120023 -403.160812 31.024 -1913.810834 -1926.733754 -1937.995031 -1777.712289 23402 gdb_23403 ON=C1C2CCC1OC2 2.78931 1.413230 1.370450 1.4215 74.76 -0.2414 0.0048 0.2462 1038.1662 0.149734 -439.044706 -439.037199 -439.036254 -439.076633 29.608 -1724.769982 -1736.056987 -1746.132271 -1601.670914 23403 gdb_23404 ON=C1C2CNC1CN2 2.81200 1.415440 1.368100 1.2057 74.73 -0.2219 0.0091 0.2310 1033.6775 0.151219 -435.200282 -435.192748 -435.191804 -435.232206 29.835 -1661.520213 -1672.789647 -1682.865559 -1538.059072 23404 gdb_23405 ON=C1C2COC1CN2 2.85943 1.421720 1.373010 1.6243 71.38 -0.2309 0.0015 0.2324 1014.9120 0.138399 -455.079803 -455.072405 -455.071461 -455.111646 28.997 -1598.189494 -1608.655717 -1618.138633 -1481.415090 23405 gdb_23406 ON=C1C2COC1CO2 2.93426 1.425290 1.377450 0.7364 67.94 -0.2516 -0.0075 0.2442 996.0702 0.125493 -474.958165 -474.950936 -474.949992 -474.989863 28.103 -1534.131493 -1543.815212 -1552.705132 -1424.003664 23406 gdb_23407 ON=C1C2COC1OC2 2.91768 1.441750 1.395030 2.1567 67.67 -0.2505 -0.0029 0.2476 991.0023 0.125923 -474.967240 -474.960061 -474.959116 -474.998911 27.874 -1539.826137 -1549.541232 -1558.430524 -1429.681365 23407 gdb_23408 ON=C1C=CC2CCC12 3.60360 1.252230 1.026810 1.2917 83.47 -0.2175 -0.0262 0.1914 1168.5005 0.149120 -401.914401 -401.906663 -401.905719 -401.946888 30.159 -1779.678275 -1790.820952 -1800.896864 -1657.186636 23408 gdb_23409 ON=C1C=CC2COC12 3.65872 1.299300 1.056260 2.2624 76.83 -0.2294 -0.0380 0.1915 1110.8636 0.125476 -437.832596 -437.825238 -437.824294 -437.864559 28.282 -1592.011668 -1601.615066 -1610.504986 -1482.306152 23409 gdb_23410 ON=C1C=CC2OCC12 3.76941 1.257510 1.035170 1.0396 75.67 -0.2307 -0.0404 0.1903 1120.0279 0.125457 -437.833899 -437.826501 -437.825557 -437.865952 28.369 -1592.829313 -1602.407610 -1611.297530 -1483.180272 23410 gdb_23411 ON=C1C=CN2CCC12 3.82829 1.257030 1.024830 1.8776 81.13 -0.1938 -0.0192 0.1746 1146.1513 0.137689 -417.956083 -417.948495 -417.947551 -417.988272 29.301 -1657.229934 -1667.577557 -1677.060473 -1540.928671 23411 gdb_23412 ON=C1CC=C2CCC12 3.62776 1.221940 0.968240 0.7982 82.69 -0.2292 0.0090 0.2382 1206.0330 0.148213 -401.891221 -401.883391 -401.882446 -401.923599 30.716 -1765.132616 -1776.217563 -1786.292847 -1642.572578 23412 gdb_23413 ON=C1CC=C2CNC12 3.63114 1.247330 0.979030 1.1707 79.23 -0.2266 0.0016 0.2282 1176.9674 0.136882 -417.922661 -417.914950 -417.914006 -417.954958 29.921 -1636.257328 -1646.527768 -1656.010684 -1520.023836 23413 gdb_23414 ON=C1CC=C2COC12 3.61980 1.268410 0.993240 1.7806 75.28 -0.2468 -0.0098 0.2370 1148.5076 0.124308 -437.798686 -437.791098 -437.790154 -437.830948 29.027 -1570.732838 -1580.191909 -1589.081829 -1461.214947 23414 gdb_23415 ON=C1CN=C2NCC12 3.73287 1.255900 0.994060 2.1876 74.09 -0.2349 -0.0054 0.2295 1142.4465 0.125876 -433.994638 -433.987127 -433.986183 -434.026742 28.924 -1532.819372 -1542.326133 -1551.216053 -1422.842145 23415 gdb_23416 ON=C1CN=C2OCC12 3.79888 1.250390 0.993470 3.1616 69.65 -0.2536 -0.0146 0.2390 1125.3731 0.113212 -453.867795 -453.860422 -453.859477 -453.899829 28.025 -1465.495186 -1474.199991 -1482.496288 -1362.211597 23416 gdb_23417 ON=C1CCC2CCC12 3.11072 1.276570 1.033720 0.9062 81.92 -0.2360 0.0094 0.2454 1198.7836 0.172425 -403.116185 -403.108034 -403.107090 -403.149251 31.900 -1905.956931 -1918.617553 -1929.879457 -1770.457658 23417 gdb_23418 ON=C1CCC2COC12 3.36306 1.268530 1.047560 2.1607 75.45 -0.2460 -0.0048 0.2412 1153.9871 0.148961 -439.036904 -439.029116 -439.028172 -439.069430 29.990 -1719.874157 -1730.984832 -1741.060744 -1597.150967 23418 gdb_23419 ON=C1CCC2OCC12 3.36055 1.262460 1.043180 1.1357 74.92 -0.2440 0.0018 0.2457 1151.7936 0.148758 -439.040514 -439.032702 -439.031758 -439.073054 30.096 -1722.139465 -1733.235079 -1743.310991 -1599.425060 23419 gdb_23420 ON=C1CNC2CNC12 3.49319 1.248710 1.036460 1.8120 75.51 -0.2186 0.0054 0.2240 1159.1618 0.149961 -435.192342 -435.184408 -435.183464 -435.224994 30.660 -1656.537791 -1667.556222 -1677.632134 -1533.533477 23420 gdb_23421 ON=C1CNC2COC12 3.39630 1.293410 1.059240 2.1812 71.80 -0.2318 -0.0091 0.2227 1124.3661 0.137605 -455.074463 -455.066760 -455.065816 -455.106958 29.432 -1594.838596 -1605.113429 -1614.596345 -1478.473327 23421 gdb_23422 ON=C1COC2CCC12 3.14272 1.331920 1.062160 1.0640 74.60 -0.2457 -0.0014 0.2443 1140.4335 0.148315 -439.035172 -439.027252 -439.026308 -439.068033 30.368 -1718.787312 -1729.815155 -1739.891067 -1596.274337 23422 gdb_23423 ON=C1COC2CNC12 3.59472 1.256700 1.041950 1.6430 72.23 -0.2318 -0.0024 0.2294 1138.3800 0.136983 -455.072216 -455.064360 -455.063416 -455.104923 29.742 -1593.428584 -1603.607407 -1613.090323 -1477.196347 23423 gdb_23424 ON=C1COC2COC12 3.47575 1.302830 1.064990 0.7988 68.52 -0.2553 -0.0169 0.2384 1104.0153 0.124573 -474.953430 -474.945784 -474.944840 -474.986019 28.574 -1531.160238 -1540.582286 -1549.472206 -1421.591519 23424 gdb_23425 ON=C1CC2C(C#C)C12 2.72159 1.286790 1.064630 1.1778 79.18 -0.2334 0.0075 0.2409 1151.3144 0.122637 -400.638697 -400.630424 -400.629479 -400.671605 31.767 -1607.014153 -1616.044008 -1624.933300 -1498.157657 23425 gdb_23426 ON=C1CC2C(C#N)C12 2.76625 1.289870 1.073570 4.2015 74.01 -0.2499 -0.0087 0.2412 1123.6816 0.112409 -416.745260 -416.737363 -416.736418 -416.778002 29.607 -1525.279224 -1533.655841 -1541.952138 -1422.695935 23426 gdb_23427 ON=C1CN2C(C#C)C12 2.84735 1.278540 1.066060 0.8738 76.10 -0.2329 -0.0066 0.2263 1131.1817 0.110867 -416.672816 -416.664684 -416.663740 -416.705613 30.869 -1479.819962 -1488.049115 -1496.346039 -1377.271186 23427 gdb_23428 ON=C1CN2C(C#N)C12 2.88490 1.287870 1.077710 2.8846 70.95 -0.2533 -0.0242 0.2291 1101.5679 0.100551 -432.777022 -432.769254 -432.768310 -432.809641 28.777 -1396.605993 -1404.174379 -1411.878307 -1300.322895 23428 gdb_23429 ON=C1CC2C(C=O)C12 3.10998 1.060830 0.936670 3.0269 75.05 -0.2388 -0.0289 0.2099 1253.1527 0.122821 -437.816351 -437.808109 -437.807164 -437.849627 30.628 -1581.817785 -1590.866464 -1599.755757 -1472.936188 23429 gdb_23430 ON=C1CN2C(C=O)C12 2.88782 1.345990 1.130720 1.6409 72.10 -0.2422 -0.0506 0.1916 1081.5108 0.110936 -453.847860 -453.839652 -453.838708 -453.881584 29.680 -1452.985794 -1461.166629 -1469.463553 -1350.762696 23430 gdb_23431 ON=C1CC2C1N2C=O 4.73271 0.912190 0.812560 3.5491 73.50 -0.2499 -0.0073 0.2426 1344.2736 0.110999 -453.863743 -453.855621 -453.854677 -453.896859 29.749 -1462.952520 -1471.187320 -1479.484244 -1360.347896 23431 gdb_23432 CCC1C2CC(=NO)C12 2.59101 1.146200 0.951750 1.1735 83.61 -0.2282 0.0153 0.2435 1324.0754 0.170000 -403.081405 -403.072312 -403.071367 -403.115582 34.419 -1884.132168 -1896.201676 -1907.462953 -1749.330057 23432 gdb_23433 CCC1C2N1CC2=NO 3.24685 1.010250 0.934980 1.2280 80.50 -0.2273 0.0022 0.2295 1338.8881 0.158347 -419.116669 -419.107744 -419.106800 -419.150576 33.526 -1757.656474 -1768.942223 -1779.611131 -1629.062310 23433 gdb_23434 COC1C2CC(=NO)C12 2.71950 1.231260 1.026160 1.2920 76.75 -0.2258 0.0156 0.2414 1215.4323 0.146098 -438.996978 -438.988148 -438.987204 -439.030829 32.710 -1694.820233 -1705.277043 -1715.352955 -1572.928492 23434 gdb_23435 OCC1C2CC(=NO)C12 2.57984 1.181280 0.968110 1.6721 76.17 -0.2361 0.0068 0.2429 1253.4284 0.146904 -439.002237 -438.993470 -438.992526 -439.036160 32.972 -1698.120303 -1708.616646 -1718.692558 -1576.273743 23435 gdb_23436 OCC1C2N1CC2=NO 3.14516 1.069820 0.973580 1.3492 73.23 -0.2327 -0.0016 0.2310 1245.2302 0.135081 -455.035851 -455.027174 -455.026230 -455.069645 32.130 -1570.609219 -1580.272857 -1589.755773 -1455.059084 23436 gdb_23437 ON=C1CC2C=CCC12 3.38403 1.237360 1.076090 0.7497 80.59 -0.2410 0.0073 0.2483 1153.7641 0.148582 -401.908839 -401.901095 -401.900151 -401.941327 30.285 -1776.188070 -1787.326982 -1797.402894 -1653.697058 23437 gdb_23438 ON=C1CC2N=COC12 3.90985 1.231270 1.072250 1.2129 69.28 -0.2553 -0.0195 0.2359 1092.2384 0.113532 -453.896801 -453.889531 -453.888587 -453.929048 27.462 -1483.696712 -1492.466151 -1500.763075 -1380.546783 23438 gdb_23439 ON=C1CN2C=NCC12 3.82693 1.212500 1.059960 1.9030 73.21 -0.2367 -0.0102 0.2265 1120.5459 0.125850 -434.004163 -433.996689 -433.995744 -434.036500 28.224 -1538.796395 -1548.326374 -1557.215667 -1428.965377 23439 gdb_23440 ON=C1CC2CC=CC12 3.94555 1.139970 1.001770 1.0404 81.40 -0.2381 0.0040 0.2421 1201.0943 0.148468 -401.908501 -401.900730 -401.899785 -401.940993 30.369 -1775.975972 -1787.097941 -1797.173226 -1653.487470 23440 gdb_23441 ON=C1CC2OC=NC12 4.11571 1.196980 1.047580 1.7938 69.31 -0.2519 -0.0117 0.2402 1105.9460 0.113417 -453.896946 -453.889667 -453.888723 -453.929129 27.557 -1483.787701 -1492.551492 -1500.848416 -1380.597611 23441 gdb_23442 ON=C1CN2CC=CC12 4.09411 1.162300 1.016980 1.2118 77.98 -0.2236 -0.0015 0.2221 1168.7187 0.136779 -417.940820 -417.933216 -417.932272 -417.973089 29.391 -1647.652264 -1657.989847 -1667.472763 -1531.401202 23442 gdb_23443 ON=C1CC2CCCC12 3.56600 1.111270 0.959120 0.9869 82.62 -0.2395 0.0074 0.2469 1272.6877 0.172318 -403.113539 -403.105328 -403.104384 -403.147040 31.934 -1904.296542 -1916.919513 -1928.181417 -1769.070235 23443 gdb_23444 ON=C1CC2CCOC12 3.41942 1.207990 1.065500 1.8423 75.35 -0.2479 -0.0057 0.2421 1162.6222 0.148511 -439.035040 -439.027182 -439.026238 -439.067875 30.215 -1718.704480 -1729.771229 -1739.847141 -1596.175191 23444 gdb_23445 ON=C1CC2COCC12 3.57488 1.168290 1.043470 1.5603 75.59 -0.2426 0.0022 0.2447 1176.6350 0.148508 -439.035545 -439.027681 -439.026737 -439.068382 30.160 -1719.021372 -1730.084356 -1740.160268 -1596.493338 23445 gdb_23446 ON=C1CC2OCCC12 3.48763 1.183530 1.052670 0.7972 75.12 -0.2457 -0.0010 0.2447 1167.7802 0.148376 -439.037868 -439.029986 -439.029042 -439.070639 30.363 -1720.479076 -1731.530764 -1741.606676 -1597.909625 23446 gdb_23447 ON=C1CC2OCOC12 3.65341 1.209650 1.069490 1.1885 68.22 -0.2564 -0.0167 0.2397 1117.3848 0.124501 -474.958657 -474.951049 -474.950105 -474.991316 28.611 -1534.440228 -1543.886121 -1552.776041 -1424.915434 23447 gdb_23448 ON=C1CN2CCCC12 3.51052 1.175690 1.044790 1.2186 78.96 -0.2200 0.0029 0.2229 1194.9469 0.160756 -419.150005 -419.142035 -419.141091 -419.182734 30.989 -1778.575114 -1790.460135 -1801.129043 -1649.241744 23448 gdb_23449 CC1C2C=CC(=NO)C12 2.98272 1.277270 1.146380 1.1688 83.55 -0.2167 -0.0336 0.1831 1140.2169 0.148093 -401.911182 -401.903057 -401.902113 -401.943638 31.714 -1777.658323 -1788.558155 -1798.634067 -1655.147231 23449 gdb_23450 CC1C2N1C=CC2=NO 3.76859 1.120690 0.923240 1.2503 82.22 -0.2088 -0.0323 0.1765 1258.8999 0.136015 -417.955343 -417.947248 -417.946304 -417.987780 31.091 -1656.765577 -1666.795053 -1676.277969 -1540.619936 23450 gdb_23451 CN1C2C=CC(=NO)C12 3.12825 1.304470 1.166830 1.2152 79.79 -0.2314 -0.0470 0.1844 1100.4703 0.136153 -417.940331 -417.932360 -417.931416 -417.972648 30.803 -1647.345412 -1657.452699 -1666.935615 -1531.124470 23451 gdb_23452 ON=C1C=CC2C(O)C12 3.12171 1.283350 1.162770 1.5075 76.53 -0.2184 -0.0435 0.1749 1087.5746 0.124441 -437.833833 -437.826042 -437.825098 -437.865980 30.408 -1592.787897 -1602.119583 -1611.009503 -1483.197843 23452 gdb_23453 CC1C2CCC(=NO)C12 2.81603 1.228280 1.107570 1.0866 82.69 -0.2257 0.0152 0.2409 1200.4947 0.171436 -403.115785 -403.107078 -403.106134 -403.149088 33.519 -1905.705927 -1918.017654 -1929.279558 -1770.355374 23453 gdb_23454 CC1C2OCC(=NO)C12 2.95551 1.256030 1.132630 0.8654 75.74 -0.2345 0.0031 0.2376 1145.9541 0.146927 -439.030298 -439.021713 -439.020769 -439.063698 32.097 -1715.728833 -1726.339382 -1736.415294 -1593.554085 23454 gdb_23455 ON=C1CCC2C(O)C12 2.97132 1.244410 1.139740 0.7952 75.50 -0.2255 0.0138 0.2393 1137.3402 0.148081 -439.041376 -439.033093 -439.032149 -439.074182 32.074 -1722.680377 -1733.480435 -1743.556347 -1600.132890 23455 gdb_23456 ON=C1COC2C(O)C12 3.17640 1.257450 1.158350 1.2341 68.37 -0.2354 -0.0001 0.2353 1088.1995 0.123670 -474.952667 -474.944610 -474.943666 -474.985429 30.493 -1530.681449 -1539.845590 -1548.735510 -1421.221289 23456 gdb_23457 ON=C1C=CCC2CC12 3.17509 1.327920 1.027980 1.3325 84.24 -0.2166 -0.0263 0.1902 1163.8341 0.149309 -401.918378 -401.910657 -401.909713 -401.950463 30.717 -1782.173878 -1793.327223 -1803.403135 -1659.429980 23457 gdb_23458 ON=C1C=CCC2NC12 3.25562 1.333050 1.026390 1.7522 80.93 -0.2193 -0.0282 0.1911 1145.0099 0.137959 -417.959369 -417.951801 -417.950857 -417.991378 29.831 -1659.291928 -1669.652102 -1679.135018 -1542.877714 23458 gdb_23459 ON=C1C=CCC2OC12 3.31763 1.340240 1.032400 1.9854 77.28 -0.2303 -0.0379 0.1923 1123.2477 0.125195 -437.843359 -437.835907 -437.834963 -437.875297 29.018 -1598.765548 -1608.309960 -1617.199880 -1489.044344 23459 gdb_23460 ON=C1C=CCN2CC12 3.32300 1.337980 1.047030 1.3491 80.94 -0.2196 -0.0349 0.1847 1129.6569 0.137377 -417.950192 -417.942606 -417.941661 -417.982170 29.848 -1653.533278 -1663.882157 -1673.364445 -1537.099611 23460 gdb_23461 ON=C1C=CNC2CC12 3.29478 1.341370 1.030750 2.9669 81.48 -0.1861 -0.0075 0.1785 1134.8265 0.138076 -417.969117 -417.961438 -417.960493 -418.001054 30.566 -1665.408886 -1675.699406 -1685.181695 -1548.949491 23461 gdb_23462 ON=C1CC=CC2CC12 3.12164 1.345690 1.032600 0.7545 81.42 -0.2253 0.0116 0.2368 1155.2528 0.148887 -401.913982 -401.906190 -401.905246 -401.946286 30.910 -1779.415349 -1790.524140 -1800.600052 -1656.808875 23462 gdb_23463 ON=C1CC=CC2NC12 3.17924 1.355760 1.045490 1.2387 77.79 -0.2282 0.0037 0.2319 1128.8909 0.137503 -417.953121 -417.945475 -417.944530 -417.985328 30.069 -1655.371252 -1665.682480 -1675.164768 -1539.081284 23463 gdb_23464 ON=C1CC=CC2OC12 3.23952 1.362270 1.049360 1.7993 73.82 -0.2387 -0.0103 0.2284 1108.1694 0.124771 -437.836359 -437.828827 -437.827883 -437.868525 29.237 -1594.372985 -1603.867196 -1612.757116 -1484.794853 23464 gdb_23465 ON=C1CN=CN2CC12 3.29431 1.385720 1.046730 1.7941 74.08 -0.2373 -0.0085 0.2288 1099.8974 0.125382 -434.000730 -433.993094 -433.992150 -434.033362 29.030 -1536.642157 -1546.070479 -1554.960399 -1426.996254 23465 gdb_23466 ON=C1CCCC2CC12 2.90179 1.306730 0.999890 1.1106 82.98 -0.2244 0.0175 0.2420 1216.2183 0.172987 -403.116747 -403.108614 -403.107670 -403.149363 32.382 -1906.309591 -1918.981508 -1930.243412 -1770.527939 23466 gdb_23467 ON=C1CCCC2NC12 2.97887 1.313120 1.014540 1.5089 79.59 -0.2293 0.0125 0.2418 1187.7774 0.161714 -419.160062 -419.152088 -419.151144 -419.192561 31.490 -1784.885972 -1796.768483 -1807.437391 -1655.408275 23467 gdb_23468 ON=C1CCCC2OC12 3.03457 1.317740 1.020400 1.8673 75.85 -0.2430 -0.0004 0.2426 1166.3065 0.148930 -439.044239 -439.036370 -439.035426 -439.076692 30.687 -1724.476936 -1735.536782 -1745.612694 -1601.707937 23468 gdb_23469 ON=C1CCOC2CC12 3.08845 1.317540 1.008320 0.5305 76.29 -0.2295 0.0072 0.2368 1165.4664 0.148473 -439.033551 -439.025634 -439.024690 -439.066082 30.982 -1717.770119 -1728.799845 -1738.875757 -1595.050067 23469 gdb_23470 ON=C1CNCC2NC12 3.02026 1.337470 1.027060 2.2024 76.19 -0.2181 0.0068 0.2249 1156.7088 0.150442 -435.194945 -435.187070 -435.186126 -435.227379 30.880 -1658.171197 -1669.226651 -1679.302563 -1535.030086 23470 gdb_23471 ON=C1COCC2CC12 2.96863 1.357370 1.019150 1.3752 75.92 -0.2351 0.0066 0.2418 1160.8542 0.148811 -439.029636 -439.021724 -439.020780 -439.062234 30.795 -1715.313422 -1726.346285 -1736.422197 -1592.635412 23471 gdb_23472 ON=C1COCC2NC12 3.06431 1.358130 1.032890 1.8643 72.70 -0.2399 0.0016 0.2415 1134.3893 0.137503 -455.071617 -455.063863 -455.062918 -455.104014 29.957 -1593.052706 -1603.295535 -1612.777824 -1476.625941 23472 gdb_23473 ON=C1COCC2OC12 3.12071 1.362940 1.040420 0.8509 68.99 -0.2545 -0.0113 0.2433 1112.4893 0.124679 -474.954759 -474.947098 -474.946154 -474.987122 29.173 -1531.994198 -1541.406833 -1550.296753 -1422.283661 23473 gdb_23474 CC1CC2CC(=NO)C12 2.69934 1.314870 1.036200 0.8819 82.75 -0.2384 0.0056 0.2440 1214.3843 0.170357 -403.085702 -403.076951 -403.076006 -403.119376 33.587 -1886.828574 -1899.112690 -1910.373967 -1751.710826 23474 gdb_23475 CC1CN2CC(=NO)C12 2.78234 1.312770 1.039020 1.2262 79.11 -0.2224 -0.0034 0.2190 1194.0591 0.158803 -419.117614 -419.108989 -419.108045 -419.151229 32.578 -1758.249470 -1769.723472 -1780.392380 -1629.472073 23475 gdb_23476 CC1OC2CC(=NO)C12 2.93039 1.289740 1.056440 1.1042 75.84 -0.2451 -0.0028 0.2424 1166.3245 0.146355 -439.011870 -439.003419 -439.002474 -439.045102 32.019 -1704.165097 -1714.859733 -1724.935017 -1581.884928 23476 gdb_23477 CN1CC2CC(=NO)C12 3.36169 1.125840 0.926210 1.3162 81.46 -0.2118 0.0066 0.2184 1291.2771 0.158405 -419.116983 -419.108294 -419.107350 -419.150452 32.778 -1757.853512 -1769.287353 -1779.956261 -1628.984499 23477 gdb_23478 ON=C1CC2CC(O)C12 2.82593 1.314530 1.046720 2.1257 76.08 -0.2358 0.0081 0.2440 1167.3385 0.146739 -439.008257 -438.999731 -438.998787 -439.041856 32.375 -1701.897907 -1712.545480 -1722.621392 -1579.848034 23478 gdb_23479 ON=C1CN2CC(O)C12 2.70947 1.422420 1.091860 1.3743 71.67 -0.2333 -0.0153 0.2180 1109.4513 0.135584 -455.042636 -455.034466 -455.033522 -455.075722 31.098 -1574.866867 -1584.848653 -1594.331569 -1458.872456 23479 gdb_23480 ON=C1C2CC3CC1C23 3.49333 1.390850 1.205860 1.1957 79.37 -0.2356 0.0107 0.2463 1060.4193 0.149093 -401.863798 -401.856588 -401.855643 -401.895355 29.176 -1747.924437 -1759.398439 -1769.473724 -1624.849214 23480 gdb_23481 ON=C1C2CC3CC1N23 3.58898 1.404020 1.213990 1.5279 75.77 -0.2288 -0.0045 0.2242 1038.0076 0.137585 -417.904149 -417.897045 -417.896101 -417.935666 28.258 -1624.640881 -1635.292219 -1644.775135 -1507.917932 23481 gdb_23482 ON=C1C2CC3OC1C23 3.65638 1.407570 1.225870 1.9305 72.43 -0.2395 -0.0065 0.2330 1017.3537 0.124968 -437.780895 -437.773934 -437.772990 -437.812295 27.653 -1559.568825 -1569.421344 -1578.311264 -1449.510022 23482 gdb_23483 ON=C1C2CN3CC1C23 3.66295 1.391630 1.215280 0.6331 75.52 -0.2175 0.0013 0.2188 1033.9439 0.137439 -417.894067 -417.887014 -417.886069 -417.925515 28.231 -1618.314336 -1628.997676 -1638.479965 -1501.548088 23483 gdb_23484 ON=C1CC2C3CC1C23 3.94302 1.296080 1.145770 1.0439 78.43 -0.2356 0.0174 0.2530 1087.3252 0.149515 -401.889632 -401.882484 -401.881540 -401.921059 29.237 -1764.135504 -1775.648412 -1785.724324 -1640.978706 23484 gdb_23485 ON=C1CC2C3CC1N23 4.04609 1.309270 1.153500 1.6099 74.81 -0.2375 0.0035 0.2410 1063.8961 0.137876 -417.932905 -417.925836 -417.924892 -417.964340 28.365 -1642.685530 -1653.358831 -1662.841747 -1525.911125 23485 gdb_23486 ON=C1CC2C3OC1C23 4.10845 1.321060 1.171970 1.9815 71.27 -0.2315 0.0011 0.2326 1038.2931 0.125254 -437.803262 -437.796366 -437.795422 -437.834545 27.758 -1573.604319 -1583.497626 -1592.387546 -1463.472097 23486 gdb_23487 ON=C1CN2C3CC1C23 4.03062 1.319430 1.170060 1.1279 74.96 -0.2402 0.0090 0.2492 1055.1142 0.137645 -417.925757 -417.918728 -417.917784 -417.957115 28.378 -1638.200096 -1648.898497 -1658.381413 -1521.377373 23487 gdb_23488 ON=C1C2C3C1N=CN23 3.79912 1.509620 1.300450 1.6104 68.96 -0.2432 -0.0278 0.2154 941.7523 0.102025 -432.764303 -432.757704 -432.756760 -432.795285 26.038 -1388.624706 -1396.926650 -1404.630578 -1291.314376 23488 gdb_23489 ON=C1C2C3C=CC1C23 3.58412 1.483930 1.267560 1.3009 76.59 -0.2236 -0.0024 0.2212 992.2574 0.125336 -400.671537 -400.664633 -400.663689 -400.702700 28.092 -1627.621549 -1637.510463 -1646.400383 -1517.670050 23489 gdb_23490 ON=C1C2C3C=CC1N23 3.70846 1.485180 1.265410 1.3589 73.16 -0.2207 -0.0198 0.2009 975.3272 0.113753 -416.713479 -416.706690 -416.705746 -416.744593 27.132 -1505.336360 -1514.408258 -1522.705182 -1401.731487 23490 gdb_23491 ON=C1C2C3C1CCN23 3.32701 1.471950 1.269060 1.2144 75.26 -0.2299 0.0119 0.2418 1012.5590 0.137668 -417.925783 -417.918631 -417.917686 -417.957355 28.477 -1638.216411 -1648.837628 -1658.319917 -1521.527975 23491 gdb_23492 ON=C1C2C3CCC1C23 3.21903 1.458650 1.249260 1.4991 78.68 -0.2234 0.0243 0.2476 1042.0307 0.149426 -401.889888 -401.882565 -401.881621 -401.921577 29.464 -1764.296147 -1775.699240 -1785.775152 -1641.303755 23492 gdb_23493 ON=C1C2C3CCC1N23 3.31982 1.461660 1.248530 1.5087 75.31 -0.2261 0.0073 0.2334 1023.8625 0.137867 -417.933523 -417.926314 -417.925370 -417.965160 28.523 -1643.073331 -1653.658780 -1663.141696 -1526.425683 23493 gdb_23494 ON=C1C2C3COC1C23 3.36642 1.481240 1.262080 2.1449 72.05 -0.2307 0.0131 0.2438 1000.2084 0.125394 -437.804783 -437.797736 -437.796792 -437.836261 27.871 -1574.558760 -1584.357314 -1593.247234 -1464.548903 23494 gdb_23495 ON=C1C2C3OCC1C23 3.41709 1.465920 1.260830 1.8153 71.67 -0.2246 0.0176 0.2422 997.9061 0.125187 -437.804890 -437.797841 -437.796897 -437.836381 27.937 -1574.625904 -1584.423202 -1593.313122 -1464.624204 23495 gdb_23496 ON=C1C2CC3C2CC13 3.27017 1.507410 1.294010 1.2305 79.30 -0.2356 0.0213 0.2569 1016.1908 0.149768 -401.870638 -401.863711 -401.862767 -401.901790 28.663 -1752.216599 -1763.868186 -1773.944098 -1628.887235 23496 gdb_23497 ON=C1C2CC3C2OC13 3.34520 1.527110 1.310640 1.8789 71.64 -0.2428 0.0031 0.2459 977.0430 0.125572 -437.785948 -437.779229 -437.778285 -437.816999 27.289 -1562.739628 -1572.744004 -1581.633924 -1452.461824 23497 gdb_23498 ON=C1C2CN3C2CC13 3.38873 1.517880 1.312170 1.0263 75.58 -0.2317 0.0095 0.2411 989.3210 0.138081 -417.903430 -417.896612 -417.895668 -417.934522 27.847 -1624.189702 -1635.020508 -1644.503424 -1507.200062 23498 gdb_23499 ON=C1C2NC3C2NC13 3.37234 1.522220 1.304500 1.5198 72.09 -0.2244 0.0025 0.2269 975.0040 0.126963 -433.942439 -433.935760 -433.934816 -433.973460 27.232 -1500.064030 -1510.092878 -1518.982798 -1389.407210 23499 gdb_23500 ON=C1C2NC3C2OC13 3.41740 1.531380 1.311960 1.7182 68.30 -0.2367 -0.0062 0.2305 958.2346 0.113917 -453.817134 -453.810524 -453.809580 -453.848124 26.673 -1433.704953 -1442.888547 -1451.185471 -1329.766245 23500 gdb_23501 ON=C1C2OC3C2OC13 3.46730 1.531110 1.311430 0.4008 64.43 -0.2461 -0.0172 0.2289 942.3661 0.101221 -473.700217 -473.693726 -473.692782 -473.731173 25.879 -1372.609422 -1380.979137 -1388.683065 -1275.386942 23501 gdb_23502 ON=C1CC2C3CC2C13 4.88224 1.162950 1.061690 1.0205 80.66 -0.2341 0.0169 0.2510 1143.9897 0.149500 -401.873887 -401.866864 -401.865920 -401.905208 28.760 -1754.255375 -1765.846722 -1775.922634 -1631.032060 23502 gdb_23503 ON=C1CC2C3CN2C13 4.99005 1.181400 1.079570 1.7569 77.30 -0.2313 0.0034 0.2347 1114.4681 0.137707 -417.900047 -417.893119 -417.892175 -417.931308 28.044 -1622.066839 -1632.828619 -1642.311535 -1505.183248 23503 gdb_23504 ON=C1CC2C3OC2C13 5.06199 1.154820 1.051020 1.5194 72.35 -0.2394 0.0042 0.2436 1108.1504 0.124830 -437.781874 -437.774991 -437.774046 -437.813149 27.731 -1560.183157 -1570.084621 -1578.973914 -1450.045915 23504 gdb_23505 ON=C1CN2C3CC2C13 5.07122 1.180350 1.078520 0.9817 77.08 -0.2346 0.0092 0.2438 1112.9272 0.137485 -417.902948 -417.895992 -417.895047 -417.934225 28.169 -1623.887243 -1634.631452 -1644.113741 -1507.013692 23505 gdb_23506 ON=C1C=C2CC3C1N23 4.67536 1.281030 1.132390 2.2249 80.24 -0.2092 -0.0640 0.1452 1046.6063 0.113198 -416.661517 -416.654704 -416.653760 -416.692597 27.187 -1472.729738 -1481.786575 -1490.083499 -1369.103529 23506 gdb_23507 ON=C1C=C2CC3C2C13 4.43429 1.278100 1.130880 1.6038 84.45 -0.2054 -0.0615 0.1439 1066.4053 0.124598 -400.608317 -400.601379 -400.600435 -400.639463 28.186 -1587.950430 -1597.818009 -1606.707929 -1477.988263 23507 gdb_23508 ON=C1C=C2CN3C2C13 4.55721 1.287500 1.146230 0.6022 81.10 -0.2132 -0.0707 0.1425 1038.4722 0.112859 -416.640913 -416.634054 -416.633110 -416.672016 27.452 -1459.800542 -1468.828514 -1477.125438 -1356.188766 23508 gdb_23509 ON=C1C=C2NC3C2C13 4.55555 1.280260 1.133630 1.9602 80.87 -0.2093 -0.0738 0.1355 1044.6243 0.112592 -416.625896 -416.619011 -416.618067 -416.657016 27.751 -1450.377239 -1459.388896 -1467.685820 -1346.776131 23509 gdb_23510 ON=C1CC2CC3C1N23 3.93434 1.306030 1.174170 1.4751 75.41 -0.2283 0.0032 0.2314 1061.2452 0.137793 -417.935708 -417.928648 -417.927703 -417.967141 28.387 -1644.444438 -1655.123386 -1664.605674 -1527.668778 23510 gdb_23511 ON=C1CC2CC3C2C13 3.80721 1.300850 1.166610 1.2629 79.08 -0.2259 0.0169 0.2429 1083.3799 0.149454 -401.892350 -401.885212 -401.884268 -401.923777 29.246 -1765.841074 -1777.360257 -1787.436169 -1642.684275 23511 gdb_23512 ON=C1CC2CN3C2C13 3.89370 1.322770 1.184470 1.9070 75.76 -0.2255 0.0007 0.2263 1052.4391 0.137806 -417.927626 -417.920637 -417.919693 -417.958939 28.306 -1639.372910 -1650.096411 -1659.579327 -1522.521949 23512 gdb_23513 ON=C1CC2OC3C2C13 3.99337 1.320230 1.182580 1.7953 71.61 -0.2238 0.0120 0.2358 1036.6940 0.125057 -437.807467 -437.800566 -437.799622 -437.838734 27.853 -1576.242995 -1586.133164 -1595.023084 -1466.100732 23513 gdb_23514 ON=C1CN2CC3C2C13 3.92825 1.330860 1.193110 1.0415 75.57 -0.2221 0.0108 0.2329 1047.3438 0.137744 -417.921495 -417.914488 -417.913544 -417.952839 28.357 -1635.525652 -1646.237859 -1655.720775 -1518.694144 23514 gdb_23515 ON=C1C2C3N4C3C1C24 4.79614 1.315410 1.243100 0.9387 70.88 -0.2437 0.0016 0.2454 989.3396 0.113921 -416.664392 -416.657961 -416.657017 -416.695252 25.949 -1474.533826 -1483.830372 -1492.127296 -1370.769565 23515 gdb_23516 ON=C1C2C3C4C2C1N34 4.74255 1.332290 1.266240 1.8984 72.03 -0.2387 -0.0021 0.2366 982.0991 0.113637 -416.659308 -416.652848 -416.651904 -416.690159 26.115 -1471.343570 -1480.621918 -1488.918842 -1367.573662 23516 gdb_23517 ON=C1C2C3C4C3C1C24 4.66029 1.313160 1.246110 1.2622 75.47 -0.2372 0.0154 0.2525 1008.5528 0.125393 -400.621017 -400.614449 -400.613504 -400.651914 27.014 -1595.919794 -1606.019552 -1614.908844 -1485.801377 23517 gdb_23518 ON=C1C2C3C4C3N2C14 4.78034 1.330740 1.262420 1.8399 72.18 -0.2317 -0.0040 0.2277 984.1560 0.113753 -416.655838 -416.649395 -416.648450 -416.686670 26.067 -1469.166114 -1478.455130 -1486.751426 -1365.384283 23518 gdb_23519 CC1C2C(C)C1C2=NO 3.06254 1.113590 0.960950 1.5905 84.77 -0.2335 0.0390 0.2725 1308.3493 0.169515 -403.040620 -403.031202 -403.030258 -403.074971 35.090 -1858.539213 -1870.404781 -1881.666685 -1723.846289 23519 gdb_23520 CC1C2C(O)C1C2=NO 3.24951 1.118920 0.980450 1.4534 77.56 -0.2377 0.0277 0.2654 1244.5643 0.146119 -438.972808 -438.963952 -438.963008 -439.005964 33.768 -1679.653340 -1690.093835 -1700.169747 -1557.325481 23520 gdb_23521 CC1C2N(C)C1C2=NO 2.74781 1.285830 1.032250 0.2948 81.65 -0.2260 0.0241 0.2501 1220.8163 0.157472 -419.079505 -419.070518 -419.069573 -419.112798 34.242 -1734.335730 -1745.582573 -1756.250854 -1605.356275 23521 gdb_23522 CN1C2C(O)C1C2=NO 2.80664 1.298760 1.043630 1.6037 73.86 -0.2387 0.0090 0.2477 1159.5775 0.134575 -455.008826 -455.000444 -454.999500 -455.041589 32.292 -1553.650788 -1563.499542 -1572.982458 -1437.453692 23522 gdb_23523 ON=C1C2C(O)C1C2O 1.92470 1.783120 1.088680 0.8133 68.52 -0.2552 0.0095 0.2647 1098.0050 0.122794 -474.908184 -474.899868 -474.898924 -474.940909 32.133 -1502.767966 -1511.769582 -1520.659502 -1393.284588 23523 gdb_23524 CC1C2C=CC1C2=NO 3.33135 1.235000 1.151440 1.1007 80.78 -0.2314 0.0024 0.2338 1139.3764 0.147465 -401.866719 -401.858681 -401.857737 -401.898968 31.761 -1749.757391 -1760.711815 -1770.787727 -1627.116404 23524 gdb_23525 CN1C2C=CC1C2=NO 2.50446 1.611150 1.262550 0.0656 77.14 -0.2235 -0.0022 0.2213 1041.1546 0.135291 -417.893232 -417.885270 -417.884326 -417.925435 31.144 -1617.790366 -1627.903301 -1637.386217 -1501.497888 23525 gdb_23526 ON=C1C2C=CC1C2O 2.45335 1.604350 1.248700 0.7892 73.24 -0.2427 0.0018 0.2445 1027.6314 0.124077 -437.795876 -437.788234 -437.787290 -437.827855 30.299 -1568.969538 -1578.394723 -1587.284643 -1459.274062 23526 gdb_23527 CC1C2CCC1C2=NO 3.12637 1.206950 1.133100 1.2540 83.06 -0.2375 0.0232 0.2607 1185.9994 0.172053 -403.095714 -403.087391 -403.086447 -403.128309 32.839 -1893.111194 -1905.663884 -1916.925788 -1757.316364 23527 gdb_23528 CC1C2COC1C2=NO 3.29246 1.217760 1.143540 1.5858 76.42 -0.2396 0.0062 0.2458 1144.3004 0.147697 -439.008472 -439.000345 -438.999401 -439.040988 31.402 -1702.032821 -1712.930770 -1723.006682 -1579.303356 23528 gdb_23529 CN1C2CCC1C2=NO 2.39749 1.544180 1.231100 0.1945 79.75 -0.2224 0.0205 0.2429 1097.6663 0.159993 -419.125677 -419.117452 -419.116508 -419.158175 32.168 -1763.309075 -1775.034081 -1785.702989 -1633.830751 23529 gdb_23530 ON=C1C2CCC1C2O 2.31424 1.553770 1.216880 1.1857 75.27 -0.2493 0.0109 0.2603 1083.9750 0.148462 -439.020865 -439.012870 -439.011926 -439.053196 31.545 -1709.809540 -1720.790320 -1730.866232 -1586.963986 23530 gdb_23531 ON=C1C2COC1C2O 2.37415 1.576810 1.225800 1.2270 68.72 -0.2378 0.0032 0.2410 1043.8536 0.123945 -474.928667 -474.920821 -474.919876 -474.960912 30.218 -1515.621233 -1524.917779 -1533.807071 -1405.836651 23531 gdb_23532 ON=C1C2CC2C1C#C 2.02944 1.786280 1.074110 1.1846 78.92 -0.2359 0.0077 0.2436 1110.1107 0.122607 -400.636338 -400.628001 -400.627057 -400.669248 31.851 -1605.533860 -1614.523554 -1623.413474 -1496.678618 23532 gdb_23533 ON=C1C2CC2C1C#N 2.06197 1.797710 1.086140 4.0717 73.75 -0.2527 -0.0108 0.2419 1080.2837 0.112372 -416.743748 -416.735791 -416.734847 -416.776482 29.699 -1524.330430 -1532.669397 -1540.966321 -1421.742121 23533 gdb_23534 ON=C1C2CN2C1C#C 2.13316 1.756260 1.080140 1.0140 75.93 -0.2365 -0.0056 0.2310 1085.7755 0.110883 -416.671424 -416.663237 -416.662293 -416.704198 30.929 -1478.946469 -1487.141109 -1495.438033 -1376.383261 23534 gdb_23535 ON=C1C2CN2C1C#N 2.16682 1.767280 1.092640 3.3946 70.72 -0.2555 -0.0251 0.2304 1056.4186 0.100541 -432.776254 -432.768431 -432.767487 -432.808853 28.849 -1396.124066 -1403.657939 -1411.361867 -1299.828418 23535 gdb_23536 ON=C1C2NC2C1C#C 2.02364 1.797870 1.067450 2.2615 75.77 -0.2360 0.0001 0.2361 1097.3678 0.110935 -416.668440 -416.660216 -416.659272 -416.701314 31.125 -1477.073982 -1485.245405 -1493.542329 -1374.573525 23536 gdb_23537 ON=C1C2NC2C1C#N 2.06198 1.806680 1.080340 5.3527 70.58 -0.2544 -0.0179 0.2365 1066.7444 0.100694 -432.775758 -432.767921 -432.766977 -432.808434 28.976 -1395.812822 -1403.337910 -1411.041838 -1299.565491 23537 gdb_23538 ON=C1C2OC2C1C#C 2.04659 1.801120 1.073960 1.8744 71.69 -0.2514 -0.0110 0.2404 1076.2056 0.098200 -436.550743 -436.542635 -436.541690 -436.583592 30.293 -1415.488994 -1422.844655 -1430.547955 -1319.710413 23538 gdb_23539 ON=C1C2OC2C1C#N 2.08184 1.812510 1.086430 4.8750 66.59 -0.2744 -0.0298 0.2446 1046.2168 0.087965 -452.656939 -452.649219 -452.648275 -452.689587 28.138 -1333.523768 -1340.233722 -1347.344654 -1243.996432 23539 gdb_23540 ON=C1C2CC2C1C=O 2.26006 1.627050 1.065740 2.1283 73.38 -0.2435 -0.0262 0.2174 1103.4271 0.122645 -437.815634 -437.807344 -437.806400 -437.848864 30.636 -1581.367861 -1590.386420 -1599.276340 -1472.457399 23540 gdb_23541 ON=C1C2NC2C1C=O 1.94154 1.786540 1.024860 3.8367 70.52 -0.2372 -0.0281 0.2091 1114.5095 0.111075 -453.848210 -453.839993 -453.839049 -453.881609 29.969 -1453.205422 -1461.380610 -1469.677534 -1350.778383 23541 gdb_23542 ON=C1C2OC2C1C=O 1.93859 1.807330 1.028840 2.8753 66.59 -0.2508 -0.0367 0.2141 1094.1993 0.098337 -473.730014 -473.721924 -473.720980 -473.763326 29.142 -1391.307307 -1398.673635 -1406.377563 -1295.563239 23542 gdb_23543 ON=C1C2CN2C1C=O 2.30009 1.701760 1.170650 1.2506 70.21 -0.2422 -0.0503 0.1919 1036.8844 0.110886 -453.846928 -453.838661 -453.837716 -453.880510 29.778 -1452.400956 -1460.544768 -1468.841064 -1350.088751 23543 gdb_23544 CCC1C2CC2C1=NO 2.12235 1.551800 0.992130 1.1172 83.15 -0.2304 0.0142 0.2446 1235.0555 0.170139 -403.080616 -403.071548 -403.070604 -403.114472 34.459 -1883.637063 -1895.722259 -1906.984163 -1748.633522 23544 gdb_23545 CCC1C2NC2C1=NO 2.12605 1.578610 1.002830 1.9723 79.74 -0.2307 0.0076 0.2383 1207.2773 0.158516 -419.115716 -419.106773 -419.105829 -419.149501 33.706 -1757.058458 -1768.332912 -1779.001820 -1628.387738 23545 gdb_23546 CCC1C2OC2C1=NO 2.02378 1.533850 0.968280 1.6460 75.96 -0.2501 -0.0053 0.2448 1234.0089 0.145701 -438.997902 -438.989006 -438.988061 -439.031699 32.941 -1695.400051 -1705.815446 -1715.890730 -1573.474425 23546 gdb_23547 CCC1N2CC2C1=NO 2.13573 1.494930 0.965990 0.9691 79.82 -0.2297 0.0024 0.2321 1243.5304 0.158397 -419.118326 -419.109358 -419.108414 -419.152166 33.583 -1758.696256 -1769.955023 -1780.623931 -1630.060049 23547 gdb_23548 CNC1C2NC2C1=NO 2.07692 1.563940 0.982660 2.4416 77.28 -0.2143 0.0052 0.2195 1213.1531 0.147280 -435.152225 -435.143366 -435.142421 -435.186032 32.939 -1631.364013 -1641.801997 -1651.877282 -1509.084471 23548 gdb_23549 COC1C2CC2C1=NO 2.15758 1.660980 1.038860 0.8249 76.87 -0.2348 0.0073 0.2421 1159.5922 0.146254 -438.996399 -438.987550 -438.986606 -439.030112 32.796 -1694.456905 -1704.901792 -1714.977704 -1572.478568 23549 gdb_23550 COC1C2NC2C1=NO 2.15808 1.662560 1.031220 2.2015 73.60 -0.2316 0.0001 0.2317 1147.4652 0.134468 -455.026607 -455.017861 -455.016916 -455.060286 32.094 -1564.808526 -1574.428866 -1583.911155 -1449.186227 23550 gdb_23551 COC1C2OC2C1=NO 2.15812 1.679250 1.035680 2.5783 69.39 -0.2457 -0.0100 0.2357 1126.0818 0.121720 -474.908553 -474.899914 -474.898969 -474.942211 31.283 -1502.999517 -1511.798448 -1520.687740 -1394.101605 23551 gdb_23552 OCC1C2CC2C1=NO 2.32667 1.542970 1.026280 2.1399 75.53 -0.2452 0.0013 0.2464 1157.0631 0.147314 -439.006756 -438.998279 -438.997335 -439.039714 32.623 -1700.956016 -1711.634336 -1721.710248 -1578.503910 23552 gdb_23553 OCC1C2NC2C1=NO 2.32549 1.566170 1.033520 3.0252 72.10 -0.2367 -0.0053 0.2314 1132.9507 0.135662 -455.041015 -455.032635 -455.031691 -455.073949 31.933 -1573.849675 -1583.699684 -1593.182600 -1457.759883 23553 gdb_23554 OCC1C2OC2C1=NO 1.98748 1.641950 0.998500 2.2252 68.63 -0.2561 -0.0172 0.2389 1156.1173 0.122736 -474.919857 -474.911403 -474.910458 -474.953199 31.287 -1510.092878 -1519.007899 -1527.897191 -1400.996674 23554 gdb_23555 OCC1N2CC2C1=NO 2.18311 1.496340 0.971340 1.8020 72.58 -0.2390 -0.0061 0.2329 1186.9626 0.135188 -455.038793 -455.030169 -455.029225 -455.072326 32.113 -1572.455350 -1582.152247 -1591.635163 -1456.741436 23555 gdb_23556 ON=C1C2CC2C11CC1 2.39462 1.563370 1.081260 1.2398 81.51 -0.2265 0.0138 0.2403 1138.8769 0.147169 -401.859710 -401.851565 -401.850621 -401.892264 31.818 -1745.359180 -1756.246461 -1766.322373 -1622.909584 23556 gdb_23557 ON=C1C2CC2C11CN1 2.39468 1.593120 1.085710 0.9787 77.99 -0.2318 0.0035 0.2353 1113.4760 0.136122 -417.901197 -417.893249 -417.892305 -417.933597 30.788 -1622.788475 -1632.910195 -1642.393111 -1506.619616 23557 gdb_23558 ON=C1C2CC2C11CO1 2.44656 1.572330 1.082070 2.0497 74.30 -0.2411 -0.0040 0.2371 1101.5293 0.123176 -437.779490 -437.771649 -437.770705 -437.811855 30.066 -1558.687175 -1567.987486 -1576.877406 -1449.233918 23558 gdb_23559 ON=C1C2CN2C11CC1 2.56996 1.531980 1.093380 0.8559 78.25 -0.2278 0.0008 0.2285 1112.0754 0.135352 -417.897384 -417.889401 -417.888456 -417.929764 30.947 -1620.395783 -1630.495540 -1639.977829 -1504.214374 23559 gdb_23560 ON=C1C2NC2C11CC1 2.42731 1.562750 1.081700 2.0505 78.15 -0.2298 0.0048 0.2347 1121.0915 0.135527 -417.891676 -417.883638 -417.882694 -417.924181 31.099 -1616.813962 -1626.879206 -1636.362122 -1500.710991 23560 gdb_23561 ON=C1C2NC2C11CN1 2.42846 1.590820 1.086180 1.1675 74.49 -0.2369 -0.0053 0.2317 1095.6940 0.124439 -433.932674 -433.924821 -433.923877 -433.965047 30.096 -1493.936404 -1503.228557 -1512.118477 -1384.127977 23561 gdb_23562 ON=C1C2NC2C11CO1 2.48327 1.570130 1.083100 1.8692 70.76 -0.2419 -0.0125 0.2294 1083.3737 0.111478 -453.810749 -453.803002 -453.802058 -453.843079 29.390 -1429.698308 -1438.168424 -1446.465348 -1326.600462 23562 gdb_23563 ON=C1C2OC2C11CC1 2.45399 1.563330 1.084830 1.8688 73.95 -0.2442 -0.0056 0.2385 1102.7004 0.122784 -437.773484 -437.765544 -437.764600 -437.805968 30.329 -1554.918356 -1564.156544 -1573.046464 -1445.539773 23563 gdb_23564 ON=C1C2OC2C11CN1 2.45700 1.590110 1.089580 1.3129 70.36 -0.2448 -0.0156 0.2292 1077.2836 0.111664 -453.813824 -453.806067 -453.805123 -453.846177 29.328 -1431.627898 -1440.091739 -1448.388663 -1328.544485 23564 gdb_23565 ON=C1C2OC2C11CO1 2.51477 1.570040 1.087240 0.3313 66.71 -0.2565 -0.0223 0.2341 1064.5584 0.098758 -473.691709 -473.684068 -473.683124 -473.724000 28.598 -1367.270575 -1374.918655 -1382.622583 -1270.885820 23565 gdb_23566 ON=C1C2CC1C1CC21 3.02410 1.496340 1.318340 1.2046 78.87 -0.2402 0.0208 0.2610 1022.7547 0.149286 -401.861083 -401.853924 -401.852980 -401.892463 29.491 -1746.220750 -1757.726755 -1767.802667 -1623.034458 23566 gdb_23567 ON=C1C2CC1C1NC21 3.10147 1.498380 1.330540 2.6176 75.64 -0.2328 0.0258 0.2586 1001.3072 0.137673 -417.898693 -417.891648 -417.890704 -417.929987 28.781 -1621.217192 -1631.905553 -1641.388469 -1504.354309 23567 gdb_23568 ON=C1C2CC1C1OC21 3.11588 1.512620 1.342750 2.5002 71.35 -0.2427 0.0178 0.2605 980.0196 0.124918 -437.781455 -437.774503 -437.773559 -437.812734 28.018 -1559.920231 -1569.778397 -1578.668317 -1449.785498 23568 gdb_23569 ON=C1C2CC1N1CC21 3.13304 1.505380 1.331990 0.9883 75.67 -0.2335 0.0079 0.2414 996.8892 0.137413 -417.897440 -417.890398 -417.889453 -417.928764 28.638 -1620.430923 -1631.121167 -1640.603455 -1503.586865 23569 gdb_23570 ON=C1C2NC1C1CC21 3.00605 1.531040 1.329010 1.9868 74.90 -0.2424 0.0136 0.2560 999.1063 0.137805 -417.894771 -417.887718 -417.886774 -417.926100 28.777 -1618.756102 -1629.439443 -1638.922359 -1501.915181 23570 gdb_23571 ON=C1C2NC1C1NC21 3.08490 1.530030 1.339280 3.1310 71.95 -0.2418 0.0170 0.2588 979.2499 0.126063 -433.931244 -433.924290 -433.923346 -433.962508 28.111 -1493.039066 -1502.895350 -1511.785270 -1382.534731 23571 gdb_23572 ON=C1C2NC1C1OC21 3.10245 1.545600 1.352870 2.1382 67.68 -0.2457 0.0084 0.2542 957.5636 0.113326 -453.812825 -453.805967 -453.805023 -453.844061 27.350 -1431.001017 -1440.028989 -1448.325913 -1327.216676 23572 gdb_23573 ON=C1C2OC1C1CC21 3.11005 1.500890 1.317450 1.6176 71.00 -0.2432 0.0112 0.2544 990.9145 0.124924 -437.774446 -437.767436 -437.766492 -437.805790 28.248 -1555.522020 -1565.343791 -1574.233711 -1445.428076 23573 gdb_23574 ON=C1C2OC1C1NC21 3.18237 1.507040 1.330650 2.2615 67.83 -0.2398 0.0149 0.2548 969.1343 0.113242 -453.810398 -453.803503 -453.802558 -453.841657 27.538 -1429.478052 -1438.482806 -1446.779103 -1325.708144 23574 gdb_23575 ON=C1C2OC1C1OC21 3.19907 1.521090 1.342730 0.8927 63.65 -0.2486 0.0058 0.2544 948.0110 0.100477 -473.691161 -473.684366 -473.683422 -473.722394 26.762 -1366.926700 -1375.105652 -1382.809580 -1269.878041 23575 gdb_23576 CC1C2C3C(N13)C2=NO 2.85226 1.526790 1.229730 1.2244 75.44 -0.2311 0.0125 0.2436 1041.5765 0.135540 -417.892802 -417.884992 -417.884047 -417.924975 30.388 -1617.520537 -1627.728853 -1637.211142 -1501.209233 23576 gdb_23577 CC1C2C3C2C(=NO)C13 2.72644 1.538920 1.211820 1.5489 78.99 -0.2241 0.0282 0.2523 1067.7872 0.147311 -401.855153 -401.847202 -401.846257 -401.887427 31.295 -1742.499622 -1753.508640 -1763.583924 -1619.874323 23577 gdb_23578 CC1C2C3N2C1C3=NO 2.75545 1.542220 1.204420 1.6696 75.71 -0.2306 0.0076 0.2382 1054.6061 0.135969 -417.902355 -417.894530 -417.893586 -417.934596 30.229 -1623.515130 -1633.714034 -1643.196950 -1507.246498 23578 gdb_23579 CN1C2C3C2C(=NO)C13 2.89670 1.550740 1.240880 0.9927 75.68 -0.2147 0.0200 0.2347 1030.6849 0.135344 -417.883223 -417.875413 -417.874469 -417.915338 30.502 -1611.509628 -1621.717944 -1631.200860 -1495.161929 23579 gdb_23580 ON=C1C2C3C2C1C3O 3.39667 1.300520 1.065270 0.6164 72.52 -0.2280 0.0248 0.2528 1105.6102 0.123825 -437.776845 -437.769198 -437.768254 -437.808839 29.992 -1557.027414 -1566.449462 -1575.339382 -1447.341351 23580 gdb_23581 ON=C1C2C3C(O)C1N23 2.83997 1.550750 1.215840 0.9616 68.64 -0.2406 -0.0058 0.2347 1007.2238 0.112722 -453.829153 -453.821738 -453.820794 -453.861038 28.751 -1441.246983 -1449.925433 -1458.222357 -1337.869896 23581 gdb_23582 ON=C1C2CC3CC2C13 4.28405 1.249980 1.189920 1.2604 79.91 -0.2338 0.0191 0.2529 1079.6989 0.149911 -401.868912 -401.861959 -401.861015 -401.900149 28.639 -1751.133518 -1762.768790 -1772.844702 -1627.857492 23582 gdb_23583 ON=C1C2CC3CN2C13 4.36722 1.271910 1.211000 1.8378 76.52 -0.2338 0.0035 0.2373 1051.3808 0.138047 -417.898516 -417.891674 -417.890730 -417.929698 27.848 -1621.106123 -1631.921868 -1641.404784 -1504.172958 23583 gdb_23584 ON=C1C2CC3OC2C13 4.46590 1.253550 1.189120 0.6440 71.84 -0.2432 0.0061 0.2492 1038.3000 0.125643 -437.788750 -437.782025 -437.781081 -437.819866 27.269 -1564.497909 -1574.498520 -1583.388440 -1454.260893 23584 gdb_23585 ON=C1C2CN3CC2C13 4.45912 1.258980 1.205830 1.6910 76.41 -0.2324 0.0030 0.2355 1052.2282 0.138186 -417.893079 -417.886264 -417.885320 -417.924230 27.801 -1617.694357 -1628.527045 -1638.009961 -1500.741739 23585 gdb_23586 ON=C1C2OC3CC2C13 4.49876 1.267250 1.205860 1.8193 73.02 -0.2408 0.0038 0.2445 1038.7948 0.125447 -437.783480 -437.776716 -437.775771 -437.814613 27.364 -1561.190936 -1571.167074 -1580.056367 -1450.964588 23586 gdb_23587 ON=C1C2C3CC1CC23 3.43380 1.406120 1.339590 1.2211 78.39 -0.2298 0.0200 0.2498 1016.9552 0.150651 -401.918320 -401.911439 -401.910495 -401.949417 28.576 -1782.137483 -1793.817935 -1803.893847 -1658.773606 23587 gdb_23588 ON=C1C2C3CC1CN23 3.56218 1.412590 1.343640 1.4428 74.78 -0.2364 0.0049 0.2412 994.3490 0.138981 -417.955818 -417.949081 -417.948137 -417.986833 27.608 -1657.063644 -1667.945277 -1677.428193 -1540.025685 23588 gdb_23589 ON=C1C2C3CC1OC23 3.57472 1.431500 1.360710 1.5204 71.00 -0.2345 0.0059 0.2404 973.5809 0.126327 -437.830540 -437.823890 -437.822945 -437.861497 27.171 -1590.721510 -1600.769184 -1609.658476 -1480.384720 23589 gdb_23590 ON=C1C2C3OC1OC23 3.73098 1.462560 1.386190 1.5627 63.38 -0.2474 -0.0063 0.2411 929.3200 0.102043 -473.746036 -473.739635 -473.738691 -473.776863 25.660 -1401.361256 -1409.787447 -1417.491375 -1304.057828 23590 gdb_23591 ON=C1C2CC2C2CC12 2.97470 1.485880 1.138110 1.1132 79.40 -0.2293 0.0057 0.2351 1085.8474 0.149155 -401.886856 -401.879458 -401.878513 -401.918470 30.221 -1762.393539 -1773.749570 -1783.824854 -1639.354085 23591 gdb_23592 ON=C1C2CC2C2NC12 3.10999 1.483520 1.150610 1.8830 76.18 -0.2327 -0.0009 0.2317 1060.5465 0.137754 -417.928339 -417.921107 -417.920162 -417.959812 29.354 -1639.820324 -1650.391341 -1659.873629 -1523.069765 23592 gdb_23593 ON=C1C2CC2C2OC12 3.19896 1.482260 1.158860 1.8098 72.32 -0.2437 -0.0138 0.2299 1040.4689 0.125064 -437.811540 -437.804411 -437.803467 -437.842972 28.541 -1578.798839 -1588.545936 -1597.435856 -1468.760116 23593 gdb_23594 ON=C1C2CC2N2CC12 3.08851 1.502500 1.156530 0.9151 75.97 -0.2363 -0.0059 0.2304 1055.5286 0.137206 -417.919853 -417.912577 -417.911633 -417.951397 29.351 -1634.495283 -1645.038689 -1654.521605 -1517.789276 23594 gdb_23595 ON=C1C2NC2C2NC12 3.13301 1.496870 1.151460 2.7638 72.99 -0.2291 -0.0075 0.2217 1041.5807 0.126039 -433.960804 -433.953670 -433.952726 -433.992257 28.597 -1511.588232 -1521.331565 -1530.221485 -1401.202497 23595 gdb_23596 ON=C1C2NC2C2OC12 3.22539 1.495520 1.159790 3.1730 69.04 -0.2434 -0.0196 0.2238 1021.4401 0.113352 -453.843781 -453.836753 -453.835809 -453.875192 27.768 -1450.426185 -1459.347481 -1467.644405 -1346.751658 23596 gdb_23597 ON=C1C2OC2C2OC12 3.28214 1.503290 1.168000 3.2123 65.03 -0.2637 -0.0310 0.2327 999.7782 0.100661 -473.726370 -473.719465 -473.718521 -473.757730 26.905 -1389.020664 -1397.130591 -1404.834519 -1292.051699 23597 gdb_23598 ON=C1CC2C3CC3C12 3.71735 1.214250 1.144430 0.9910 78.95 -0.2412 0.0042 0.2454 1119.8141 0.147893 -401.849255 -401.841713 -401.840769 -401.881249 30.300 -1738.798574 -1750.064243 -1760.140155 -1615.997572 23598 gdb_23599 ON=C1CC2C3CN3C12 3.76511 1.251100 1.162580 1.8332 75.84 -0.2292 -0.0118 0.2174 1084.1919 0.136290 -417.885563 -417.878174 -417.877230 -417.917421 29.358 -1612.977999 -1623.450497 -1632.933413 -1496.469030 23599 gdb_23600 ON=C1CC2C3NC3C12 3.86019 1.215730 1.153150 2.2934 75.90 -0.2303 0.0108 0.2412 1097.5697 0.136426 -417.888469 -417.881068 -417.880123 -417.920328 29.525 -1614.801540 -1625.266508 -1634.748796 -1498.293199 23600 gdb_23601 ON=C1CC2C3OC3C12 3.91188 1.227910 1.163860 2.0700 71.96 -0.2421 0.0033 0.2454 1073.2548 0.123648 -437.772727 -437.765419 -437.764474 -437.804584 28.737 -1554.443332 -1564.078105 -1572.967398 -1444.671300 23601 gdb_23602 ON=C1CN2C3CC3C12 3.88497 1.219620 1.156590 1.1245 75.60 -0.2260 -0.0049 0.2211 1095.1667 0.136349 -417.883199 -417.875834 -417.874889 -417.915060 29.268 -1611.494568 -1621.982126 -1631.464414 -1494.987482 23602 gdb_23603 ON=C1CCC1C1CC1 2.84814 1.068860 0.816370 0.7630 83.81 -0.2393 0.0088 0.2481 1420.5021 0.170157 -403.082544 -403.073451 -403.072507 -403.117140 33.995 -1884.846901 -1896.916409 -1908.178313 -1750.307716 23603 gdb_23604 ON=C1CCC1C1CO1 2.93273 1.062840 0.816600 1.2470 76.36 -0.2479 -0.0001 0.2477 1373.1613 0.146184 -439.004656 -438.995797 -438.994853 -439.039249 32.242 -1699.638247 -1710.076859 -1720.152771 -1578.212118 23604 gdb_23605 ON=C1CCC1N1CC1 2.41421 1.380540 0.996330 0.7410 79.64 -0.2266 -0.0012 0.2254 1220.0979 0.158542 -419.116433 -419.107603 -419.106659 -419.150490 32.931 -1757.508382 -1768.853745 -1779.522653 -1629.008344 23605 gdb_23606 ON=C1CNC1C1CC1 2.93951 1.069550 0.820660 1.0170 80.52 -0.2287 0.0036 0.2324 1396.6971 0.158911 -419.120348 -419.111441 -419.110497 -419.154538 33.226 -1759.965080 -1771.262124 -1781.931032 -1631.548500 23606 gdb_23607 ON=C1CNC1C1CN1 3.36293 1.054600 0.909420 2.8504 76.26 -0.2376 -0.0033 0.2343 1300.5501 0.148202 -435.162406 -435.153787 -435.152843 -435.196237 31.897 -1637.752682 -1648.341269 -1658.417181 -1515.488201 23607 gdb_23608 ON=C1CNC1C1CO1 3.21332 1.114910 0.950390 2.5495 72.69 -0.2364 0.0004 0.2368 1246.7652 0.135083 -455.040844 -455.032246 -455.031302 -455.074858 31.287 -1573.742371 -1583.455583 -1592.938499 -1458.330288 23608 gdb_23609 ON=C1COC1C1CC1 3.06435 1.057980 0.825830 1.1533 76.95 -0.2467 -0.0020 0.2447 1377.1934 0.146347 -439.001273 -438.992490 -438.991546 -439.035459 32.251 -1697.515384 -1708.001687 -1718.077599 -1575.833859 23609 gdb_23610 ON=C1COC1C1CN1 3.53519 1.047950 0.923620 1.6423 72.51 -0.2463 -0.0087 0.2375 1275.3107 0.135452 -455.041472 -455.032946 -455.032002 -455.075322 31.029 -1574.136447 -1583.894839 -1593.377755 -1458.621453 23610 gdb_23611 ON=C1COC1C1CO1 3.39653 1.111210 0.975790 1.2826 68.97 -0.2512 -0.0046 0.2465 1213.5773 0.122588 -474.921861 -474.913475 -474.912531 -474.955497 30.269 -1511.350406 -1520.308097 -1529.198017 -1402.438689 23611 gdb_23612 C1CC1C(=NO)C2CC2 1.94583 1.453710 0.950480 0.8418 83.75 -0.2233 0.0135 0.2368 1296.4829 0.170481 -403.080747 -403.071595 -403.070650 -403.115274 34.546 -1883.719267 -1895.751752 -1907.013029 -1749.136784 23612 gdb_23613 ON=C(C1CC1)C1CN1 1.93478 1.536310 0.969670 1.5861 79.69 -0.2308 0.0016 0.2324 1248.1666 0.159222 -419.118491 -419.109475 -419.108531 -419.153173 33.496 -1758.799795 -1770.028441 -1780.697350 -1630.691951 23613 gdb_23614 ON=C(C1CN1)C1CN1 1.92114 1.563490 0.970190 1.8696 77.07 -0.2360 -0.0123 0.2237 1226.8310 0.148240 -435.158444 -435.149631 -435.148687 -435.192702 32.464 -1635.266491 -1645.733341 -1655.809253 -1513.269956 23614 gdb_23615 [O-]N=C(C1C[NH2+]1)C1CO1 2.11449 1.154270 0.826850 2.5514 78.64 -0.2179 -0.0976 0.1203 1390.2225 0.133843 -455.040158 -455.030740 -455.029796 -455.075437 33.010 -1573.311900 -1582.510555 -1591.993471 -1458.693616 23615 gdb_23616 ON=C1C2C3C2C2C3C12 4.08138 1.445220 1.256820 1.3400 75.37 -0.2296 0.0118 0.2414 987.4183 0.125741 -400.656736 -400.650201 -400.649257 -400.687478 27.219 -1618.333788 -1628.454253 -1637.344173 -1508.118108 23616 gdb_23617 ON=C1C2C3C2N2C3C12 4.21264 1.458840 1.268930 1.5300 71.70 -0.2377 -0.0047 0.2330 963.5813 0.114053 -416.696131 -416.689719 -416.688775 -416.726822 26.248 -1494.450334 -1503.758803 -1512.055727 -1390.580024 23617 gdb_23618 CC(=NO)CC(F)(F)F 3.25807 0.925220 0.852040 1.7803 57.82 -0.2571 -0.0028 0.2542 1314.0070 0.106601 -585.422908 -585.413465 -585.412521 -585.458904 32.853 -1399.063946 -1406.469180 -1414.766104 -1298.324279 23618 gdb_23619 FC1=CC(=N)C=CO1 4.02747 1.854750 1.269920 2.9692 60.90 -0.2294 -0.0300 0.1994 853.1759 0.084996 -422.648062 -422.641994 -422.641049 -422.678385 23.134 -1283.845763 -1290.703809 -1297.221745 -1202.381918 23619 gdb_23620 FC1=CC(=N)N=CN1 4.10919 1.852180 1.276710 5.3184 61.05 -0.2173 -0.0245 0.1929 846.0039 0.085569 -418.838070 -418.831721 -418.830777 -418.868697 23.774 -1242.202384 -1248.883472 -1255.402036 -1160.569110 23620 gdb_23621 FC1=CC(=N)N=CO1 4.25572 1.871350 1.299800 2.6177 56.59 -0.2454 -0.0425 0.2029 822.4255 0.073261 -438.708103 -438.702138 -438.701194 -438.738472 22.124 -1172.917860 -1178.951359 -1184.876927 -1097.860253 23621 gdb_23622 c1c[nH]c(cc1=O)F 3.92749 1.831740 1.249150 5.8522 59.52 -0.2242 -0.0190 0.2052 857.3984 0.085053 -422.679993 -422.673749 -422.672804 -422.710402 23.815 -1303.882753 -1310.630358 -1317.148294 -1222.472873 23622 gdb_23623 c1coc(cc1=O)F 4.06246 1.852620 1.272370 3.2703 55.15 -0.2454 -0.0422 0.2032 833.1428 0.072606 -442.545613 -442.539670 -442.538726 -442.575884 22.239 -1231.829032 -1237.876964 -1243.802532 -1157.070120 23623 gdb_23624 c1c(=O)ncoc1F 4.26558 1.874990 1.302470 3.8483 50.92 -0.2656 -0.0543 0.2113 803.3503 0.060739 -458.603589 -458.597729 -458.596784 -458.633970 21.268 -1119.605323 -1124.816158 -1130.148102 -1051.292811 23624 gdb_23625 FC1=NC(=N)C=CN1 3.88414 1.970940 1.307480 5.3690 60.58 -0.2215 -0.0224 0.1991 832.6137 0.085898 -418.847108 -418.840846 -418.839902 -418.877634 23.588 -1247.873810 -1254.609492 -1261.128055 -1166.177158 23625 gdb_23626 FC1=NC(=N)C=CO1 4.01590 1.991110 1.331130 2.8942 56.13 -0.2520 -0.0388 0.2132 809.2827 0.073504 -438.713803 -438.707889 -438.706945 -438.744113 21.959 -1176.494661 -1182.560163 -1188.485731 -1101.400032 23626 gdb_23627 FC1=NC(=N)N=CN1 4.11553 1.981620 1.337580 6.4715 56.19 -0.2436 -0.0415 0.2021 803.8958 0.074036 -434.899072 -434.892905 -434.891961 -434.929885 22.476 -1131.877516 -1137.783631 -1143.709199 -1056.738334 23627 gdb_23628 FC1=NC(=N)N=CO1 4.25487 2.002500 1.361650 4.0707 51.90 -0.2740 -0.0575 0.2165 781.1573 0.061611 -454.767921 -454.762103 -454.761159 -454.798376 20.962 -1061.850022 -1067.086585 -1072.419156 -993.223755 23628 gdb_23629 c1coc(nc1=O)F 4.06998 1.984020 1.333820 4.7406 50.51 -0.2677 -0.0559 0.2118 791.2608 0.061007 -458.608473 -458.602660 -458.601716 -458.638804 21.092 -1122.670077 -1127.910404 -1133.242976 -1054.326189 23629 gdb_23630 c1nc(=O)nc(o1)F 4.26946 2.007410 1.365420 4.7063 46.29 -0.2883 -0.0704 0.2179 762.5277 0.049066 -474.664497 -474.658737 -474.657793 -474.695145 20.133 -1009.221470 -1013.605875 -1018.345451 -947.453876 23630 gdb_23631 FC1=CC(=N)NC=N1 4.08681 1.866100 1.281120 3.9860 61.00 -0.2228 -0.0440 0.1788 844.6179 0.086105 -418.849168 -418.843123 -418.842179 -418.879440 23.107 -1249.166479 -1256.038330 -1262.556893 -1167.310440 23631 gdb_23632 FC1=CC(=N)OC=C1 3.98517 1.845560 1.261400 3.1690 61.77 -0.2207 -0.0486 0.1721 855.3169 0.084318 -422.655017 -422.648840 -422.647895 -422.685456 23.580 -1288.210089 -1294.999736 -1301.517672 -1206.819034 23632 gdb_23633 FC1=CC(=N)OC=N1 4.21865 1.875740 1.298420 1.9007 57.10 -0.2433 -0.0629 0.1804 822.4559 0.072968 -438.717814 -438.711837 -438.710893 -438.748151 22.264 -1179.011600 -1185.037569 -1190.963136 -1103.933913 23633 gdb_23634 c1c[nH]c(=O)cc1F 3.92282 1.835610 1.250470 4.0736 60.02 -0.2253 -0.0397 0.1857 856.0527 0.085450 -422.696977 -422.690931 -422.689987 -422.727227 23.273 -1314.540366 -1321.412217 -1327.930781 -1233.030712 23634 gdb_23635 c1c(=O)[nH]cnc1F 4.14901 1.866620 1.287420 2.8495 55.34 -0.2516 -0.0532 0.1983 822.6585 0.074157 -438.757706 -438.751875 -438.750931 -438.787861 21.851 -1204.044189 -1210.161774 -1216.087342 -1128.852295 23635 gdb_23636 c1coc(=O)cc1F 4.00691 1.852570 1.266850 3.8290 56.25 -0.2470 -0.0603 0.1867 834.7150 0.072220 -442.560089 -442.554095 -442.553151 -442.590405 22.518 -1240.912853 -1246.928781 -1252.854349 -1166.182178 23636 gdb_23637 c1c(ncoc1=O)F 4.23243 1.884870 1.304100 1.7071 51.68 -0.2729 -0.0746 0.1984 802.0569 0.060810 -458.622291 -458.616467 -458.615522 -458.652540 21.280 -1131.340996 -1136.574421 -1141.906365 -1062.945653 23637 gdb_23638 FC1=NC(=N)NC=C1 3.88792 1.974840 1.309620 4.2705 60.91 -0.2187 -0.0486 0.1701 830.8239 0.086211 -418.855207 -418.849123 -418.848179 -418.885595 23.157 -1252.956005 -1259.803384 -1266.321947 -1171.172757 23638 gdb_23639 FC1=NC(=N)NC=N1 4.11146 2.006620 1.348480 3.4093 55.71 -0.2468 -0.0614 0.1855 798.2902 0.074973 -434.915822 -434.909969 -434.909025 -434.946077 21.671 -1142.388292 -1148.491445 -1154.417012 -1066.898959 23639 gdb_23640 FC1=NC(=N)OC=C1 3.98339 1.981530 1.323270 5.0086 57.01 -0.2466 -0.0670 0.1795 812.1297 0.072653 -438.714111 -438.708060 -438.707116 -438.744677 22.446 -1176.687934 -1182.667467 -1188.593035 -1101.753947 23640 gdb_23641 FC1=NC(=N)OC=N1 4.20370 2.015250 1.362210 3.8726 52.13 -0.2736 -0.0813 0.1923 780.2996 0.061265 -454.775252 -454.769390 -454.768445 -454.805695 21.172 -1066.450290 -1071.659243 -1076.991187 -997.816494 23641 gdb_23642 c1c[nH]c(=O)nc1F 3.93092 1.974230 1.314200 6.0160 55.34 -0.2511 -0.0578 0.1933 811.7922 0.073943 -438.757157 -438.751263 -438.750319 -438.787422 22.048 -1203.699686 -1209.777739 -1215.703306 -1128.576819 23642 gdb_23643 c1[nH]c(=O)nc(n1)F 4.14905 2.007950 1.353110 4.9839 50.42 -0.2841 -0.0717 0.2124 779.5238 0.062567 -454.816162 -454.810464 -454.809520 -454.846346 20.679 -1092.121684 -1097.433547 -1102.766119 -1023.325362 23643 gdb_23644 c1coc(=O)nc1F 4.00584 1.992260 1.330530 5.2414 51.59 -0.2773 -0.0787 0.1986 791.7144 0.060537 -458.619586 -458.613697 -458.612752 -458.650026 21.428 -1129.643584 -1134.836221 -1140.168165 -1061.368095 23644 gdb_23645 c1nc(nc(=O)o1)F 4.21797 2.027790 1.369440 3.3672 46.87 -0.3115 -0.0934 0.2181 760.2920 0.049085 -474.680042 -474.674305 -474.673360 -474.710405 20.246 -1018.976097 -1023.374935 -1028.113883 -957.029664 23645 gdb_23646 Cc1cccc(c1)F 3.66283 1.764220 1.199560 1.4813 70.78 -0.2380 -0.0067 0.2314 949.9891 0.119424 -370.705773 -370.698796 -370.697852 -370.737591 26.206 -1604.997340 -1613.951893 -1622.249444 -1504.979308 23646 gdb_23647 Cc1cccc(n1)F 3.63412 1.907740 1.260740 2.7632 66.68 -0.2501 -0.0280 0.2222 901.8677 0.107962 -386.763952 -386.757222 -386.756277 -386.795206 25.034 -1492.901014 -1501.121382 -1508.825310 -1398.906441 23647 gdb_23648 Cc1ccnc(c1)F 3.88612 1.785080 1.232530 3.4820 66.18 -0.2554 -0.0253 0.2301 916.5547 0.107978 -386.762176 -386.755341 -386.754397 -386.794262 24.979 -1491.786558 -1499.941038 -1507.645593 -1398.314073 23648 gdb_23649 Cc1ccnc(n1)F 3.84130 1.934090 1.296670 3.7198 61.85 -0.2639 -0.0480 0.2159 868.8642 0.096395 -402.818302 -402.811682 -402.810738 -402.849736 23.859 -1378.401957 -1385.802171 -1392.913730 -1290.897710 23649 gdb_23650 Cc1cc(cnc1)F 3.77901 1.785690 1.221850 2.3185 66.71 -0.2515 -0.0303 0.2211 921.6132 0.107942 -386.751350 -386.744562 -386.743618 -386.782744 25.073 -1484.993146 -1493.177118 -1500.881674 -1391.086424 23650 gdb_23651 Cc1cncc(n1)F 3.73569 1.930040 1.282650 1.5476 63.02 -0.2623 -0.0546 0.2077 875.0608 0.096094 -402.806329 -402.799721 -402.798777 -402.837486 24.075 -1370.888792 -1378.296536 -1385.408095 -1283.210724 23651 gdb_23652 Cc1cc(ccn1)F 3.89664 1.773050 1.227800 0.5770 66.57 -0.2576 -0.0172 0.2403 917.3850 0.107841 -386.756820 -386.750010 -386.749065 -386.788436 25.104 -1488.425620 -1496.595787 -1504.299715 -1394.658205 23652 gdb_23653 Cc1nccc(n1)F 3.84549 1.921560 1.291500 1.3517 62.06 -0.2627 -0.0395 0.2232 869.8139 0.096202 -402.817019 -402.810357 -402.809413 -402.848533 24.026 -1377.596863 -1384.970721 -1392.082281 -1290.142816 23653 gdb_23654 Cc1cc(ncn1)F 4.12903 1.801300 1.263940 2.4483 61.76 -0.2668 -0.0367 0.2300 883.5096 0.096399 -402.816226 -402.809601 -402.808657 -402.847557 23.936 -1377.099248 -1384.496325 -1391.607884 -1289.530367 23654 gdb_23655 Cc1ncnc(n1)F 4.06891 1.950870 1.329430 1.7946 57.07 -0.2838 -0.0597 0.2241 837.1656 0.084638 -418.874186 -418.867593 -418.866649 -418.906518 22.857 -1264.865499 -1271.393475 -1277.912038 -1184.302128 23655 gdb_23656 c1cnc(cc1N)F 3.95590 1.821960 1.248380 4.7609 63.50 -0.2336 -0.0086 0.2250 878.7994 0.097535 -402.816540 -402.810182 -402.809238 -402.846848 24.888 -1377.296286 -1384.860907 -1391.972467 -1289.085464 23656 gdb_23657 c1cc(cc(c1)F)N 3.73583 1.793300 1.212950 2.5205 68.15 -0.2065 0.0048 0.2113 913.5594 0.108812 -386.757035 -386.750478 -386.749534 -386.787461 26.128 -1488.560535 -1496.889462 -1504.594017 -1394.046384 23657 gdb_23658 c1cc(nc(c1)F)N 3.70661 1.949670 1.278690 3.1363 64.25 -0.2158 -0.0129 0.2030 864.2994 0.097508 -402.821967 -402.815645 -402.814701 -402.852242 24.851 -1380.701778 -1388.288989 -1395.400548 -1292.470247 23658 gdb_23659 c1c(cncc1F)N 3.85207 1.817240 1.236010 3.4371 64.34 -0.2188 -0.0196 0.1992 885.1596 0.097218 -402.802117 -402.795701 -402.794756 -402.832486 25.010 -1368.245724 -1375.773949 -1382.884881 -1280.073179 23659 gdb_23660 c1c(nc(cn1)F)N 3.80728 1.975920 1.301710 2.9481 60.84 -0.2280 -0.0396 0.1884 837.2537 0.085551 -418.864251 -418.858015 -418.857071 -418.894508 23.964 -1258.631197 -1265.383194 -1271.901757 -1176.765745 23660 gdb_23661 c1cnc(nc1N)F 3.91927 1.982000 1.316830 4.9146 59.24 -0.2432 -0.0250 0.2182 830.3334 0.086024 -418.880429 -418.874174 -418.873230 -418.910734 23.778 -1268.783037 -1275.523112 -1282.041675 -1186.947706 23661 gdb_23662 c1cnc(cc1F)N 3.98079 1.809750 1.245200 1.6172 64.09 -0.2201 -0.0101 0.2100 879.1442 0.097460 -402.814884 -402.808540 -402.807596 -402.845188 24.882 -1376.257131 -1383.830537 -1390.942097 -1288.043799 23662 gdb_23663 c1cnc(nc1F)N 3.94744 1.966340 1.312980 1.4198 59.60 -0.2338 -0.0258 0.2080 830.7513 0.085959 -418.881269 -418.875003 -418.874058 -418.911587 23.849 -1269.310145 -1276.043317 -1282.561253 -1187.482971 23663 gdb_23664 c1c(ncnc1F)N 4.22339 1.842280 1.283280 3.9676 59.19 -0.2452 -0.0200 0.2253 844.3710 0.086018 -418.877640 -418.871377 -418.870433 -418.907952 23.827 -1267.032915 -1273.767969 -1280.286532 -1185.201976 23664 gdb_23665 c1nc(nc(n1)F)N 4.17823 2.001340 1.353180 3.5127 54.44 -0.2650 -0.0370 0.2280 797.3157 0.074454 -434.942747 -434.936448 -434.935504 -434.973364 22.708 -1159.283972 -1165.107255 -1171.032823 -1084.021798 23665 gdb_23666 c1cc(cc(c1)F)O 3.76667 1.796120 1.216190 0.8274 63.28 -0.2259 -0.0029 0.2230 891.4583 0.096489 -406.634605 -406.628349 -406.627405 -406.664857 24.718 -1424.005546 -1431.634801 -1438.746360 -1336.119773 23666 gdb_23667 c1cc(cc(c1)F)F 3.75976 1.762680 1.200060 1.2548 59.14 -0.2475 -0.0136 0.2339 874.1740 0.084066 -430.657847 -430.651945 -430.651000 -430.687955 23.027 -1342.030280 -1348.993120 -1355.511056 -1260.826851 23667 gdb_23668 c1c(cncc1F)O 3.88094 1.820310 1.239110 2.8841 59.55 -0.2388 -0.0282 0.2107 863.5450 0.084869 -422.678225 -422.672105 -422.671161 -422.708427 23.601 -1302.773317 -1309.598733 -1316.117296 -1221.233543 23668 gdb_23669 c1c(cncc1F)F 3.87109 1.786430 1.222340 1.0083 55.31 -0.2610 -0.0399 0.2211 846.3857 0.072520 -446.700606 -446.694853 -446.693908 -446.730653 21.873 -1220.257766 -1226.424925 -1232.349865 -1145.393433 23669 gdb_23670 c1cnc(cc1O)F 3.98638 1.824820 1.251790 3.0751 58.80 -0.2572 -0.0187 0.2385 857.2273 0.085298 -422.692506 -422.686495 -422.685551 -422.722632 23.274 -1311.734773 -1318.628587 -1325.147151 -1230.147308 23670 gdb_23671 c1cnc(cc1F)O 4.02734 1.817650 1.252400 0.7288 59.17 -0.2444 -0.0210 0.2234 856.3824 0.085481 -422.696556 -422.690613 -422.689669 -422.726638 23.080 -1314.276185 -1321.212669 -1327.731233 -1232.661109 23671 gdb_23672 c1cnc(cc1F)F 3.98125 1.788680 1.234190 1.9115 54.80 -0.2704 -0.0322 0.2383 840.3595 0.072729 -446.713423 -446.707709 -446.706765 -446.743449 21.727 -1228.300549 -1234.492181 -1240.417748 -1153.423038 23672 gdb_23673 c1c(ncnc1F)O 4.27133 1.849260 1.290530 2.0283 54.47 -0.2746 -0.0340 0.2406 822.4183 0.074169 -438.756860 -438.751104 -438.750160 -438.786867 21.764 -1203.513316 -1209.677965 -1215.603532 -1128.228552 23673 gdb_23674 c1c(ncnc1F)F 4.22771 1.816840 1.270740 0.9724 50.29 -0.2919 -0.0473 0.2447 806.7834 0.061327 -462.771586 -462.766039 -462.765095 -462.801548 20.489 -1116.194184 -1121.601429 -1126.934000 -1047.653886 23674 gdb_23675 c1cc(nc(c1)F)O 3.73391 1.959350 1.285040 1.5287 59.28 -0.2375 -0.0238 0.2137 841.8850 0.085529 -422.703019 -422.697096 -422.696152 -422.733075 23.039 -1318.331776 -1325.280810 -1331.799374 -1236.700385 23675 gdb_23676 c1cc(nc(c1)F)F 3.76214 1.907120 1.265570 3.3585 54.92 -0.2600 -0.0357 0.2243 827.2788 0.072805 -446.720144 -446.714459 -446.713515 -446.750140 21.651 -1232.518037 -1238.727866 -1244.653434 -1157.621701 23676 gdb_23677 c1c(nc(cn1)F)O 3.83161 1.985800 1.307940 1.0391 55.90 -0.2513 -0.0519 0.1994 815.4447 0.073578 -438.743488 -438.737677 -438.736733 -438.773508 22.093 -1195.122266 -1201.252401 -1207.177969 -1119.845659 23677 gdb_23678 c1c(nc(cn1)F)F 3.85736 1.933680 1.288010 1.1173 51.49 -0.2747 -0.0651 0.2096 800.8427 0.060907 -462.759686 -462.754119 -462.753175 -462.789643 20.673 -1108.726827 -1114.121522 -1119.454093 -1040.183391 23678 gdb_23679 c1cnc(nc1O)F 3.94616 1.991330 1.323470 2.5468 54.52 -0.2693 -0.0392 0.2301 808.5883 0.074216 -438.759329 -438.753602 -438.752658 -438.789310 21.676 -1205.062636 -1211.245482 -1217.171050 -1129.761556 23679 gdb_23680 c1cnc(nc1F)O 4.02136 1.963470 1.319310 2.7408 54.62 -0.2647 -0.0406 0.2241 810.5374 0.074182 -438.757260 -438.751526 -438.750582 -438.787250 21.713 -1203.764320 -1209.942774 -1215.868341 -1128.468887 23680 gdb_23681 c1cnc(nc1F)F 3.97905 1.935600 1.302170 3.0388 50.35 -0.2873 -0.0537 0.2336 794.4540 0.061369 -462.773897 -462.768376 -462.767432 -462.803836 20.406 -1117.644357 -1123.067918 -1128.400489 -1049.089626 23681 gdb_23682 c1nc(nc(n1)F)O 4.18080 2.016920 1.360560 1.0952 49.74 -0.2950 -0.0555 0.2396 776.6782 0.062830 -454.815631 -454.810069 -454.809125 -454.845564 20.415 -1091.788476 -1097.185681 -1102.518253 -1022.834650 23682 gdb_23683 c1nc(nc(n1)F)F 4.21676 1.966150 1.340920 1.1925 45.68 -0.3091 -0.0704 0.2387 762.0786 0.049929 -478.830060 -478.824692 -478.823748 -478.859952 19.190 -1004.282974 -1008.913363 -1013.652938 -942.076124 23683 gdb_23684 FC1=CC=CC(=N)O1 3.67664 2.029460 1.307650 2.5127 62.33 -0.2183 -0.0475 0.1708 835.1142 0.084380 -422.658546 -422.652396 -422.651451 -422.688968 23.447 -1290.424568 -1297.231158 -1303.749094 -1209.022845 23684 gdb_23685 c1cc(=O)[nH]c(c1)F 3.71784 1.938600 1.274200 3.1807 60.33 -0.2222 -0.0391 0.1830 845.5908 0.085295 -422.696120 -422.690067 -422.689123 -422.726373 23.291 -1314.002591 -1320.870049 -1327.388613 -1232.494819 23685 gdb_23686 c1cc(=O)oc(c1)F 3.73764 2.014300 1.308900 4.0865 57.01 -0.2407 -0.0616 0.1791 818.0648 0.072162 -442.563622 -442.557619 -442.556675 -442.593941 22.502 -1243.129842 -1249.140123 -1255.065691 -1168.401050 23686 gdb_23687 FC1=CC=NC(=N)N1 3.89785 1.961450 1.304840 3.0707 61.53 -0.2172 -0.0485 0.1687 832.5779 0.085823 -418.845745 -418.839613 -418.838669 -418.876196 23.271 -1247.018515 -1253.835773 -1260.354337 -1165.274800 23687 gdb_23688 FC1=CC=NC(=N)O1 3.88138 2.032610 1.334010 3.6891 58.06 -0.2428 -0.0678 0.1751 807.0827 0.072302 -438.709267 -438.703154 -438.702209 -438.739902 22.581 -1173.648280 -1179.588908 -1185.513848 -1098.757591 23688 gdb_23689 c1cnc(=O)oc1F 3.95350 2.008840 1.332020 4.5784 52.82 -0.2691 -0.0814 0.1876 792.1027 0.059940 -458.615665 -458.609576 -458.608632 -458.646267 21.896 -1127.183122 -1132.250257 -1137.582828 -1059.009289 23689 gdb_23690 FC1=CN=CC(=N)N1 3.77090 1.976000 1.296580 0.9904 62.61 -0.2138 -0.0546 0.1592 837.1207 0.085545 -418.832387 -418.826249 -418.825305 -418.862742 23.463 -1238.636250 -1245.449743 -1251.968306 -1156.832294 23690 gdb_23691 FC1=CN=CC(=N)O1 3.75963 2.061260 1.331340 1.4725 58.61 -0.2373 -0.0726 0.1647 808.3380 0.072473 -438.698536 -438.692499 -438.691555 -438.728947 22.465 -1166.914481 -1172.902800 -1178.828367 -1091.883230 23691 gdb_23692 c1c(=O)[nH]c(cn1)F 3.80836 1.967010 1.297080 2.7364 56.98 -0.2381 -0.0643 0.1737 818.8727 0.073353 -438.735070 -438.729135 -438.728191 -438.765278 22.342 -1189.839895 -1195.892219 -1201.817787 -1114.681260 23692 gdb_23693 c1c(=O)oc(cn1)F 3.81529 2.051900 1.334300 2.2027 53.64 -0.2582 -0.0889 0.1693 790.8106 0.060201 -458.600639 -458.594766 -458.593821 -458.630915 21.528 -1117.754171 -1122.956848 -1128.288792 -1049.375771 23693 gdb_23694 FC1=NC=CC(=N)N1 3.89155 1.961710 1.304250 1.6329 60.66 -0.2273 -0.0386 0.1888 833.6358 0.086090 -418.850888 -418.844832 -418.843888 -418.881167 23.127 -1250.245794 -1257.110743 -1263.629306 -1168.394148 23694 gdb_23695 FC1=NC=CC(=N)O1 3.86477 2.063050 1.345050 0.4995 56.98 -0.2474 -0.0589 0.1884 803.0993 0.073070 -438.720434 -438.714471 -438.713527 -438.750765 22.157 -1180.655673 -1186.690428 -1192.615995 -1105.574222 23695 gdb_23696 c1cnc([nH]c1=O)F 3.91842 1.970360 1.311090 1.0023 55.08 -0.2541 -0.0506 0.2035 812.7551 0.074087 -438.758027 -438.752181 -438.751237 -438.788183 21.909 -1204.245619 -1210.353792 -1216.279359 -1129.054353 23696 gdb_23697 c1cnc(oc1=O)F 3.93181 2.048140 1.346650 2.3958 51.72 -0.2737 -0.0744 0.1994 786.0268 0.060836 -458.623936 -458.618107 -458.617163 -458.654188 21.230 -1132.373248 -1137.603536 -1142.936107 -1063.979788 23697 gdb_23698 FC1=NC=NC(=N)N1 4.11060 1.996080 1.343630 1.1888 55.87 -0.2483 -0.0586 0.1897 799.9234 0.074698 -434.912058 -434.906151 -434.905206 -434.942376 21.837 -1140.026348 -1146.095615 -1152.020555 -1064.576549 23698 gdb_23699 FC1=NC=NC(=N)O1 4.08490 2.070660 1.374110 1.8060 52.55 -0.2755 -0.0795 0.1960 774.9776 0.061082 -454.773734 -454.767816 -454.766872 -454.804256 21.254 -1065.497732 -1070.671544 -1076.004115 -996.913508 23699 gdb_23700 FC1=NC=NC(=O)O1 4.03153 1.608030 1.196770 2.6640 49.14 -0.2974 -0.0925 0.2049 867.0009 0.047650 -474.686144 -474.679187 -474.678243 -474.719004 22.411 -1022.805157 -1026.438434 -1031.178010 -962.425614 23700 gdb_23701 Cc1ccc(cc1)F 5.54231 1.429930 1.144750 1.6026 70.83 -0.2327 -0.0069 0.2258 986.4204 0.119338 -370.705172 -370.698123 -370.697179 -370.737726 26.218 -1604.620207 -1613.529579 -1621.827131 -1505.064021 23701 gdb_23702 Cc1ccc(nc1)F 5.72655 1.480390 1.184940 3.3180 66.47 -0.2491 -0.0297 0.2194 947.5613 0.108085 -386.760710 -386.753954 -386.753010 -386.792042 24.960 -1490.866630 -1499.070683 -1506.775238 -1396.921003 23702 gdb_23703 Cc1cnc(cn1)F 5.89515 1.525180 1.220840 1.7943 62.96 -0.2623 -0.0557 0.2066 911.5621 0.096076 -402.805380 -402.798752 -402.797808 -402.836621 24.076 -1370.293286 -1377.688479 -1384.800039 -1282.667929 23703 gdb_23704 Cc1cnc(nc1)F 5.93210 1.529200 1.225080 3.9833 61.80 -0.2638 -0.0505 0.2132 910.7042 0.096378 -402.813808 -402.807059 -402.806115 -402.846798 23.846 -1375.581932 -1382.901197 -1390.012756 -1289.054088 23704 gdb_23705 Cc1ccc(cn1)F 5.69109 1.476980 1.181190 1.8387 66.87 -0.2474 -0.0298 0.2176 948.3802 0.107754 -386.753116 -386.746287 -386.745342 -386.784752 25.149 -1486.101327 -1494.259571 -1501.963499 -1392.346462 23705 gdb_23706 Cc1ncc(cn1)F 5.87684 1.520750 1.217190 0.3389 62.51 -0.2520 -0.0484 0.2036 912.2326 0.095849 -402.802895 -402.796121 -402.795177 -402.835041 24.233 -1368.733926 -1376.037503 -1383.149063 -1281.676465 23706 gdb_23707 Cc1cnc(cn1)F 5.89515 1.525180 1.220840 1.7943 62.96 -0.2623 -0.0557 0.2066 911.5635 0.096076 -402.805380 -402.798752 -402.797808 -402.836621 24.076 -1370.293286 -1377.688479 -1384.800039 -1282.667929 23707 gdb_23708 c1cc(ccc1N)F 5.62408 1.448870 1.153420 2.7119 68.11 -0.1994 -0.0039 0.1955 950.0397 0.108737 -386.754361 -386.747754 -386.746810 -386.784852 26.102 -1486.882576 -1495.180127 -1502.884683 -1392.409213 23708 gdb_23709 c1cc(ncc1N)F 5.81813 1.500790 1.194450 4.1883 63.97 -0.2135 -0.0259 0.1876 911.5025 0.097284 -402.809186 -402.802757 -402.801813 -402.839599 24.889 -1372.681585 -1380.201653 -1387.313212 -1284.536651 23709 gdb_23710 c1c(ncc(n1)F)N 5.98716 1.553360 1.234510 3.1182 60.69 -0.2243 -0.0485 0.1758 873.6521 0.085514 -418.860531 -418.854300 -418.853356 -418.890806 23.901 -1256.296863 -1263.051998 -1269.570561 -1174.442707 23710 gdb_23711 c1c(cnc(n1)F)N 6.02901 1.551880 1.235610 4.9987 59.61 -0.2294 -0.0472 0.1822 874.7728 0.085622 -418.861774 -418.855478 -418.854534 -418.892159 23.798 -1257.076857 -1263.791203 -1270.309767 -1175.291727 23711 gdb_23712 c1cc(ncc1F)N 5.77148 1.503870 1.194200 2.5861 64.34 -0.2114 -0.0232 0.1882 909.9919 0.097355 -402.809032 -402.802666 -402.801722 -402.839351 24.895 -1372.584949 -1380.144550 -1387.256109 -1284.381029 23712 gdb_23713 c1c(cnc(n1)N)F 5.94627 1.557320 1.234800 1.3176 60.01 -0.2254 -0.0409 0.1845 871.6502 0.085723 -418.864381 -418.858122 -418.857178 -418.894669 23.955 -1258.712773 -1265.450337 -1271.968901 -1176.866774 23713 gdb_23714 c1cc(ccc1O)F 5.65940 1.455120 1.157510 1.8824 63.32 -0.2174 -0.0109 0.2065 925.6002 0.096324 -406.632582 -406.626269 -406.625325 -406.662870 24.819 -1422.736095 -1430.329582 -1437.441141 -1334.872913 23714 gdb_23715 c1cc(ccc1F)F 5.67875 1.427720 1.140890 0.0000 59.16 -0.2396 -0.0203 0.2192 905.9268 0.084008 -430.656668 -430.650749 -430.649804 -430.686779 23.041 -1341.290447 -1348.242620 -1354.760556 -1260.088900 23715 gdb_23716 c1cc(ncc1O)F 5.85493 1.507200 1.198640 4.0540 59.30 -0.2327 -0.0336 0.1991 887.6782 0.084836 -422.685900 -422.679748 -422.678804 -422.716127 23.625 -1307.589449 -1314.394784 -1320.913348 -1226.065362 23716 gdb_23717 c1cc(ncc1F)O 5.81585 1.513470 1.200950 0.5959 59.45 -0.2326 -0.0330 0.1996 885.0160 0.085318 -422.691216 -422.685236 -422.684292 -422.721305 23.195 -1310.925287 -1317.838553 -1324.357117 -1229.314604 23717 gdb_23718 c1cc(ncc1F)F 5.87275 1.478400 1.181080 2.2160 55.08 -0.2567 -0.0437 0.2130 868.2770 0.072602 -446.709135 -446.703401 -446.702457 -446.739158 21.795 -1225.609791 -1231.788872 -1237.714439 -1150.730397 23718 gdb_23719 c1c(ncc(n1)F)O 6.03645 1.562750 1.241380 1.9966 55.86 -0.2470 -0.0592 0.1878 849.3959 0.073455 -438.740947 -438.735110 -438.734166 -438.770982 22.183 -1193.527766 -1199.641586 -1205.567153 -1118.260571 23719 gdb_23720 c1c(ncc(n1)F)F 6.08537 1.527940 1.221290 0.0000 51.45 -0.2722 -0.0708 0.2015 832.3715 0.060824 -462.757974 -462.752396 -462.751452 -462.787936 20.724 -1107.652531 -1113.040324 -1118.372895 -1039.112233 23720 gdb_23721 c1c(cnc(n1)F)O 6.06710 1.558960 1.240270 3.9423 54.93 -0.2523 -0.0556 0.1967 851.1319 0.073255 -438.737735 -438.731754 -438.730810 -438.767897 22.438 -1191.512207 -1197.535666 -1203.461233 -1116.324706 23721 gdb_23722 c1c(cnc(n1)O)F 6.01545 1.562460 1.240300 1.5610 55.02 -0.2535 -0.0544 0.1991 849.1874 0.073761 -438.741151 -438.735329 -438.734384 -438.771199 22.026 -1193.655777 -1199.779010 -1205.703950 -1118.396741 23722 gdb_23723 c1c(cnc(n1)F)F 6.08199 1.528580 1.221560 2.2765 50.76 -0.2763 -0.0665 0.2098 832.2418 0.061003 -462.759068 -462.753481 -462.752537 -462.789048 20.654 -1108.339026 -1113.721171 -1119.053742 -1039.810023 23723 gdb_23724 FC1=CNC(=N)C=N1 5.78536 1.566530 1.232730 1.6529 62.86 -0.2063 -0.0667 0.1396 871.5409 0.085540 -418.830987 -418.824836 -418.823892 -418.861364 23.529 -1237.757737 -1244.563073 -1251.081636 -1155.967587 23724 gdb_23725 FC1=CNC(=N)N=C1 5.74216 1.564380 1.229440 2.9856 61.88 -0.2090 -0.0626 0.1464 872.1918 0.085662 -418.832567 -418.826356 -418.825412 -418.863124 23.500 -1238.749202 -1245.516886 -1252.035450 -1157.072003 23725 gdb_23726 c1cc(=O)[nH]cc1F 5.64755 1.515580 1.194910 2.7441 60.50 -0.2174 -0.0501 0.1673 886.4996 0.085296 -422.687683 -422.681603 -422.680659 -422.717948 23.378 -1308.708298 -1315.558813 -1322.077377 -1227.208056 23726 gdb_23727 c1c(ncc(=O)[nH]1)F 5.83892 1.567710 1.235880 3.1688 57.11 -0.2316 -0.0755 0.1561 850.4044 0.073428 -438.734676 -438.728756 -438.727812 -438.764861 22.343 -1189.592657 -1195.654394 -1201.579961 -1114.419588 23727 gdb_23728 c1c(cnc(=O)[nH]1)F 5.81857 1.562270 1.231590 4.7398 56.22 -0.2387 -0.0716 0.1671 852.1059 0.073433 -438.734862 -438.728878 -438.727934 -438.765220 22.351 -1189.709373 -1195.730950 -1201.656517 -1114.644864 23728 gdb_23729 FC1=COC(=N)C=C1 5.60268 1.553790 1.216440 1.7906 62.18 -0.2171 -0.0583 0.1588 880.9976 0.084211 -422.645680 -422.639473 -422.638528 -422.676146 23.661 -1282.351037 -1289.121859 -1295.639795 -1200.976925 23729 gdb_23730 FC1=COC(=N)C=N1 5.78307 1.608110 1.258230 1.9234 58.50 -0.2339 -0.0838 0.1502 844.8743 0.072406 -438.693486 -438.687441 -438.686497 -438.723910 22.577 -1163.745561 -1169.728859 -1175.654427 -1088.722467 23730 gdb_23731 FC1=COC(=N)N=C1 5.78569 1.599290 1.252950 2.9085 57.73 -0.2368 -0.0820 0.1548 847.2356 0.072440 -438.692145 -438.686006 -438.685062 -438.722977 22.584 -1162.904071 -1168.828384 -1174.753951 -1088.137002 23731 gdb_23732 c1cc(=O)occ1F 5.68505 1.550540 1.218270 3.1891 56.70 -0.2400 -0.0717 0.1683 861.3201 0.072064 -442.549352 -442.543333 -442.542389 -442.579677 22.615 -1234.175289 -1240.175530 -1246.101097 -1159.450262 23732 gdb_23733 c1c(=O)occ(n1)F 5.87607 1.604030 1.260060 1.7159 53.31 -0.2560 -0.0994 0.1566 825.7037 0.060185 -458.594439 -458.588582 -458.587638 -458.624703 21.573 -1113.863616 -1119.076333 -1124.408904 -1045.477685 23733 gdb_23734 c1c(coc(=O)n1)F 5.85266 1.594540 1.253130 4.2055 52.47 -0.2643 -0.0938 0.1705 829.0152 0.059985 -458.595735 -458.589749 -458.588804 -458.626329 21.767 -1114.676867 -1119.808636 -1125.140580 -1046.498014 23734 gdb_23735 Cc1ccccc1F 3.26333 2.181450 1.318050 1.0278 70.63 -0.2363 -0.0028 0.2335 881.8796 0.119688 -370.706479 -370.699627 -370.698682 -370.737528 26.108 -1605.440361 -1614.473353 -1622.770277 -1504.939774 23735 gdb_23736 Cc1cccnc1F 3.32070 2.275280 1.361480 2.9467 66.32 -0.2499 -0.0251 0.2248 847.1832 0.108319 -386.762025 -386.755372 -386.754428 -386.792938 24.858 -1491.691804 -1499.960491 -1507.665046 -1397.483251 23736 gdb_23737 Cc1ccncc1F 3.32962 2.208600 1.338760 2.3412 66.28 -0.2538 -0.0257 0.2281 855.2033 0.108144 -386.752809 -386.746076 -386.745132 -386.783901 24.968 -1485.908682 -1494.127167 -1501.831722 -1391.812452 23737 gdb_23738 Cc1cnccc1F 3.31435 2.215190 1.338720 1.2461 66.25 -0.2578 -0.0172 0.2406 854.7008 0.108266 -386.754998 -386.748303 -386.747358 -386.785961 24.918 -1487.282299 -1495.524629 -1503.228557 -1393.105121 23738 gdb_23739 Cc1cncnc1F 3.36831 2.312470 1.382830 2.3275 61.63 -0.2660 -0.0378 0.2282 820.8051 0.096767 -402.813357 -402.806820 -402.805876 -402.844235 23.793 -1375.298925 -1382.751222 -1389.862782 -1287.445783 23739 gdb_23740 Cc1c(cccn1)F 3.27315 2.280170 1.355170 1.3737 66.83 -0.2485 -0.0253 0.2232 848.7611 0.107901 -386.754771 -386.748023 -386.747079 -386.785906 25.098 -1487.139854 -1495.348927 -1503.053482 -1393.070608 23740 gdb_23741 Cc1c(nccn1)F 3.31861 2.380000 1.397950 1.0615 62.89 -0.2625 -0.0511 0.2114 815.7000 0.096235 -402.807130 -402.800572 -402.799627 -402.838083 23.997 -1371.391427 -1378.830546 -1385.941478 -1283.585347 23741 gdb_23742 Cc1c(cncn1)F 3.33420 2.310460 1.376320 1.4390 62.12 -0.2551 -0.0445 0.2106 822.7224 0.096222 -402.803939 -402.797267 -402.796323 -402.835209 24.084 -1369.389045 -1376.756629 -1383.868188 -1281.781886 23742 gdb_23743 c1ccc(c(c1)N)F 3.32871 2.218960 1.333120 1.5553 68.05 -0.2040 0.0048 0.2088 850.8177 0.108940 -386.755728 -386.749183 -386.748238 -386.786086 26.018 -1487.740380 -1496.076837 -1503.780765 -1393.183559 23743 gdb_23744 c1cc(c(nc1)F)N 3.39004 2.316780 1.377900 3.4520 64.09 -0.2155 -0.0170 0.1985 816.0458 0.097551 -402.811618 -402.805268 -402.804324 -402.841880 24.787 -1374.207687 -1381.777328 -1388.888888 -1285.967999 23744 gdb_23745 c1cncc(c1N)F 3.40014 2.250630 1.355480 3.5215 63.64 -0.2284 -0.0080 0.2204 823.2514 0.097566 -402.805093 -402.798712 -402.797768 -402.835370 24.869 -1370.113191 -1377.663379 -1384.774939 -1281.882915 23745 gdb_23746 c1cncc(c1F)N 3.39208 2.250140 1.354440 2.2288 63.90 -0.2184 -0.0128 0.2056 823.7301 0.097434 -402.803351 -402.796939 -402.795995 -402.833682 24.860 -1369.020070 -1376.550806 -1383.662365 -1280.823680 23746 gdb_23747 c1c(c(ncn1)F)N 3.45049 2.351670 1.400140 3.3623 59.63 -0.2318 -0.0322 0.1996 789.6051 0.085891 -418.862046 -418.855791 -418.854847 -418.892311 23.766 -1257.247539 -1263.987614 -1270.506177 -1175.387108 23747 gdb_23748 c1cc(c(nc1)N)F 3.34224 2.327200 1.373200 1.0325 64.36 -0.2140 -0.0149 0.1991 816.7641 0.097490 -402.811286 -402.804933 -402.803989 -402.841536 24.886 -1373.999354 -1381.567113 -1388.678672 -1285.752136 23748 gdb_23749 c1cnc(c(n1)N)F 3.39202 2.432410 1.417680 1.9012 60.65 -0.2267 -0.0384 0.1883 783.4912 0.085729 -418.864429 -418.858219 -418.857275 -418.894622 23.883 -1258.742893 -1265.511205 -1272.029769 -1176.837281 23749 gdb_23750 c1c(c(ncn1)N)F 3.40700 2.362750 1.395870 2.8303 59.50 -0.2384 -0.0253 0.2131 789.8950 0.085897 -418.863985 -418.857673 -418.856729 -418.894278 23.961 -1258.464279 -1265.168586 -1271.687149 -1176.621418 23750 gdb_23751 c1ccc(c(c1)O)F 3.36772 2.231290 1.342090 0.6542 63.12 -0.2242 -0.0029 0.2213 829.7080 0.096709 -406.633595 -406.627378 -406.626434 -406.663749 24.555 -1423.371762 -1431.025489 -1438.137049 -1335.424493 23751 gdb_23752 c1ccc(c(c1)F)F 3.28149 2.230340 1.327840 2.1211 59.24 -0.2450 -0.0123 0.2326 816.2049 0.084120 -430.651947 -430.645990 -430.645046 -430.682054 23.035 -1338.327977 -1345.256304 -1351.774868 -1257.123920 23752 gdb_23753 c1cc(c(nc1)F)O 3.42107 2.331870 1.386680 1.6829 59.07 -0.2374 -0.0261 0.2113 795.4322 0.085355 -422.688923 -422.682912 -422.681967 -422.718980 23.263 -1309.486409 -1316.380223 -1322.898159 -1227.855645 23753 gdb_23754 c1cc(c(nc1)O)F 3.32147 2.360750 1.379950 1.6347 59.63 -0.2356 -0.0250 0.2105 798.3671 0.085413 -422.689163 -422.683168 -422.682224 -422.719245 23.152 -1309.637011 -1316.540865 -1323.059428 -1228.021935 23754 gdb_23755 c1cc(c(nc1)F)F 3.32771 2.330540 1.370630 3.0354 55.20 -0.2587 -0.0367 0.2221 782.4336 0.072751 -446.706029 -446.700271 -446.699327 -446.736051 21.749 -1223.660748 -1229.824769 -1235.750336 -1148.780726 23755 gdb_23756 c1cncc(c1O)F 3.43673 2.262580 1.364350 1.7196 58.81 -0.2532 -0.0180 0.2351 802.6907 0.085374 -422.681099 -422.675063 -422.674119 -422.711191 23.240 -1304.576778 -1311.454904 -1317.973468 -1222.967978 23756 gdb_23757 c1cncc(c1F)O 3.43195 2.261380 1.363160 2.1644 59.06 -0.2410 -0.0217 0.2193 803.1687 0.085149 -422.679561 -422.673468 -422.672524 -422.709693 23.425 -1303.611669 -1310.454028 -1316.972591 -1222.027969 23757 gdb_23758 c1cncc(c1F)F 3.33867 2.261530 1.348260 1.1562 55.13 -0.2673 -0.0313 0.2360 789.8713 0.072672 -446.697571 -446.691773 -446.690829 -446.727628 21.812 -1218.353277 -1224.492197 -1230.417765 -1143.495218 23758 gdb_23759 c1c(c(ncn1)O)F 3.37727 2.399250 1.402730 1.0266 55.03 -0.2626 -0.0386 0.2240 772.0163 0.073935 -438.739759 -438.733906 -438.732961 -438.769805 21.983 -1192.782285 -1198.886065 -1204.811005 -1117.521993 23759 gdb_23760 c1c(c(ncn1)F)F 3.38172 2.365690 1.391950 1.0658 50.79 -0.2780 -0.0527 0.2252 756.6392 0.061156 -462.754284 -462.748643 -462.747699 -462.784286 20.676 -1105.337023 -1110.685282 -1116.017854 -1036.821826 23760 gdb_23761 c1cnc(c(n1)O)F 3.36447 2.470750 1.424580 2.3870 55.93 -0.2499 -0.0499 0.2001 765.5522 0.073641 -438.740544 -438.734708 -438.733764 -438.770568 22.088 -1193.274879 -1199.389327 -1205.314895 -1118.000782 23761 gdb_23762 c1cnc(c(n1)F)F 3.36686 2.436790 1.413650 2.0479 51.48 -0.2742 -0.0633 0.2109 750.0746 0.060982 -462.756414 -462.750814 -462.749870 -462.786381 20.682 -1106.673617 -1112.047604 -1117.380176 -1038.136457 23762 gdb_23763 FC1=CC=CNC1=N 3.31816 2.310260 1.361980 3.2971 66.03 -0.1954 -0.0313 0.1640 820.0953 0.097817 -402.788620 -402.782390 -402.781446 -402.818915 24.341 -1359.776235 -1367.421177 -1374.532737 -1271.557255 23763 gdb_23764 c1cc(c(=O)[nH]c1)F 3.31075 2.329730 1.367470 4.8183 60.54 -0.2190 -0.0395 0.1795 803.1790 0.085572 -422.690097 -422.684041 -422.683096 -422.720310 23.222 -1310.223104 -1317.088680 -1323.606616 -1228.690232 23764 gdb_23765 FC1=CC=COC1=N 3.32077 2.364460 1.381090 3.8306 62.24 -0.2178 -0.0487 0.1690 799.7288 0.084458 -422.648680 -422.642516 -422.641571 -422.679067 23.483 -1284.233564 -1291.031369 -1297.549305 -1202.809879 23765 gdb_23766 c1cc(c(=O)oc1)F 3.34998 2.375290 1.389830 4.7724 56.72 -0.2401 -0.0625 0.1776 781.3000 0.072341 -442.551870 -442.545877 -442.544933 -442.582136 22.435 -1235.755356 -1241.771913 -1247.697480 -1160.993306 23766 gdb_23767 FC1=CN=CNC1=N 3.37255 2.348750 1.384520 1.5653 61.03 -0.2217 -0.0422 0.1795 793.4418 0.086444 -418.843035 -418.836982 -418.836038 -418.873261 23.017 -1245.317966 -1252.184797 -1258.703360 -1163.433061 23767 gdb_23768 c1c(c(=O)[nH]cn1)F 3.36026 2.368790 1.389370 3.2049 55.85 -0.2463 -0.0517 0.1946 777.0408 0.074074 -438.742900 -438.736997 -438.736052 -438.773063 22.002 -1194.753291 -1200.825695 -1206.750635 -1119.566417 23768 gdb_23769 FC1=CN=COC1=N 3.37131 2.403770 1.403240 2.1669 57.44 -0.2430 -0.0613 0.1816 773.7829 0.072942 -438.704439 -438.698412 -438.697468 -438.734773 22.357 -1170.618667 -1176.613260 -1182.538828 -1095.539098 23769 gdb_23770 c1c(c(=O)ocn1)F 3.39784 2.413960 1.411310 2.6092 52.03 -0.2676 -0.0760 0.1916 755.9081 0.060752 -458.606402 -458.600526 -458.599582 -458.636641 21.371 -1121.370506 -1126.571300 -1131.903872 -1052.968887 23770 gdb_23771 FC1=NC=CNC1=N 3.35865 2.418150 1.405920 3.2342 61.75 -0.2130 -0.0500 0.1629 786.9668 0.086111 -418.841661 -418.835587 -418.834642 -418.871908 23.302 -1244.455769 -1251.309422 -1257.827358 -1162.584042 23771 gdb_23772 c1cnc(c(=O)[nH]1)F 3.34867 2.440530 1.411680 4.9009 56.45 -0.2367 -0.0592 0.1775 770.3799 0.073838 -438.741301 -438.735398 -438.734454 -438.771458 22.194 -1193.749904 -1199.822308 -1205.747876 -1118.559265 23772 gdb_23773 FC1=NC=COC1=N 3.35713 2.479720 1.426240 3.6347 57.71 -0.2394 -0.0685 0.1708 766.8055 0.072786 -438.701415 -438.695408 -438.694464 -438.731784 22.391 -1168.721080 -1174.728223 -1180.653791 -1093.663473 23773 gdb_23774 c1coc(=O)c(n1)F 3.38006 2.494150 1.435150 3.7232 52.48 -0.2610 -0.0843 0.1767 748.8031 0.060615 -458.601676 -458.595837 -458.594893 -458.631905 21.399 -1118.404898 -1123.628911 -1128.961482 -1049.997005 23774 gdb_23775 FC1=CNC=CC1=N 3.33286 2.257670 1.345940 5.7887 66.01 -0.1961 -0.0080 0.1882 826.7209 0.097635 -402.776537 -402.770109 -402.769164 -402.806985 24.823 -1352.194044 -1359.714739 -1366.825671 -1264.071072 23775 gdb_23776 c1c[nH]cc(c1=O)F 3.32382 2.277000 1.351290 7.0692 60.26 -0.2209 -0.0208 0.2000 809.5297 0.085393 -422.672687 -422.666465 -422.665521 -422.703033 23.723 -1299.298173 -1306.059582 -1312.578146 -1217.848759 23776 gdb_23777 FC1=CNC=NC1=N 3.34396 2.360410 1.383700 6.3859 61.72 -0.2145 -0.0203 0.1941 795.5532 0.085899 -418.831370 -418.825096 -418.824152 -418.861855 23.666 -1237.998073 -1244.726225 -1251.244788 -1156.275694 23777 gdb_23778 FC1=COC=CC1=N 3.36981 2.274800 1.358050 2.8977 61.14 -0.2281 -0.0327 0.1954 807.0856 0.085184 -422.640315 -422.634236 -422.633292 -422.670580 23.190 -1278.984451 -1285.835594 -1292.354158 -1197.484210 23778 gdb_23779 c1cocc(c1=O)F 3.35536 2.295400 1.362980 4.3309 55.68 -0.2498 -0.0481 0.2017 790.3780 0.072686 -442.533754 -442.527764 -442.526820 -442.564020 22.352 -1224.387403 -1230.405842 -1236.331409 -1149.625353 23779 gdb_23780 FC1=COC=NC1=N 3.37127 2.378740 1.394670 3.5703 56.95 -0.2450 -0.0413 0.2037 776.9825 0.073317 -438.697132 -438.691135 -438.690191 -438.727484 22.241 -1166.033459 -1172.046877 -1177.972445 -1090.965185 23780 gdb_23781 c1c(c(=O)nco1)F 3.40442 2.386520 1.403010 4.8754 51.30 -0.2680 -0.0590 0.2089 758.7294 0.060844 -458.591380 -458.585487 -458.584543 -458.621726 21.382 -1111.944065 -1117.134192 -1122.466764 -1043.609590 23781 gdb_23782 Cc1cnc(nn1)F 6.01519 1.577930 1.259800 3.8137 58.51 -0.2505 -0.0834 0.1672 877.7207 0.083636 -418.825333 -418.818752 -418.817808 -418.856730 23.330 -1234.209802 -1240.745308 -1247.263871 -1153.059710 23782 gdb_23783 Cc1ncc(nn1)F 5.99387 1.573920 1.256260 2.4035 58.73 -0.2482 -0.0823 0.1659 878.1000 0.083467 -418.821894 -418.815334 -418.814390 -418.853013 23.519 -1232.051798 -1238.600482 -1245.119046 -1150.727259 23783 gdb_23784 c1c(cnnc1F)N 4.04112 1.845920 1.267900 6.2667 59.98 -0.2357 -0.0393 0.1964 854.2280 0.084892 -418.829038 -418.822704 -418.821760 -418.859363 24.332 -1236.534722 -1243.225223 -1249.743787 -1154.711941 23784 gdb_23785 c1c(nnc(n1)F)N 6.10665 1.610150 1.275420 4.8206 56.32 -0.2461 -0.0775 0.1686 839.6824 0.073091 -434.880064 -434.873905 -434.872961 -434.910369 23.134 -1119.949825 -1125.860960 -1131.786528 -1044.491868 23785 gdb_23786 c1c(cnnc1F)N 4.04113 1.845920 1.267900 6.2666 59.98 -0.2357 -0.0393 0.1964 854.2276 0.084892 -418.829038 -418.822704 -418.821760 -418.859363 24.332 -1236.534722 -1243.225223 -1249.743787 -1154.711941 23786 gdb_23787 c1c(nc(nn1)F)N 3.99207 2.005860 1.335210 5.9256 56.02 -0.2426 -0.0580 0.1846 807.3695 0.073035 -434.891029 -434.884628 -434.883684 -434.921642 23.405 -1126.830461 -1132.589739 -1138.515307 -1051.565777 23787 gdb_23788 c1c(nc(nn1)F)N 3.99207 2.005860 1.335210 5.9256 56.02 -0.2426 -0.0580 0.1846 807.3694 0.073035 -434.891029 -434.884628 -434.883684 -434.921642 23.405 -1126.830461 -1132.589739 -1138.515307 -1051.565777 23788 gdb_23789 c1c(nnc(n1)F)N 6.10600 1.610090 1.275360 4.8184 56.32 -0.2461 -0.0775 0.1686 839.7227 0.073088 -434.880066 -434.873907 -434.872963 -434.910370 23.135 -1119.951080 -1125.862215 -1131.787783 -1044.492496 23789 gdb_23790 FC1=CC(=N)C=NN1 3.98092 1.867590 1.271220 3.0347 62.14 -0.2170 -0.0410 0.1760 849.9461 0.085349 -418.806954 -418.800639 -418.799695 -418.837486 23.829 -1222.676814 -1229.379237 -1235.897801 -1140.983927 23790 gdb_23791 FC1=CC(=N)C=NO1 4.05650 1.883660 1.286340 0.7190 58.08 -0.2487 -0.0673 0.1814 830.8750 0.072146 -438.654280 -438.648211 -438.647267 -438.684710 22.609 -1139.143443 -1145.111681 -1151.037249 -1064.124115 23791 gdb_23792 FC1=CC(=N)N=NN1 4.15359 1.879120 1.293790 3.8983 58.50 -0.2340 -0.0667 0.1673 823.7703 0.072450 -434.831863 -434.825488 -434.824544 -434.862822 23.329 -1089.703264 -1095.478857 -1101.404424 -1014.655698 23792 gdb_23793 FC1=CC(=N)N=NO1 2.29138 1.299220 0.874140 3.6775 51.75 -0.2696 -0.0459 0.2237 1168.4528 0.053543 -454.800757 -454.790953 -454.790008 -454.840268 28.504 -1082.454908 -1085.190219 -1090.522163 -1019.511362 23793 gdb_23794 FC1=CC(=N)NN=C1 3.93278 1.868150 1.266530 1.8814 61.71 -0.2202 -0.0594 0.1608 851.9599 0.085424 -418.812339 -418.806170 -418.805225 -418.842719 23.576 -1226.055950 -1232.849990 -1239.367926 -1144.267682 23794 gdb_23795 FC1=CC(=N)NN=N1 4.13540 1.894250 1.299160 1.9587 57.86 -0.2444 -0.0832 0.1612 822.4005 0.073116 -434.840291 -434.834274 -434.833329 -434.870602 22.587 -1094.991910 -1100.992151 -1106.917091 -1019.537718 23795 gdb_23796 FC1=CC(=N)ON=C1 3.99766 1.872740 1.275310 2.1188 57.95 -0.2484 -0.0821 0.1663 834.4874 0.071671 -438.658635 -438.652465 -438.651521 -438.689185 22.956 -1141.876245 -1147.781104 -1153.706672 -1066.932217 23796 gdb_23797 FC1=CC(=N)ON=N1 4.18513 1.893980 1.303900 0.9918 54.51 -0.2693 -0.1097 0.1596 807.8146 0.059020 -454.691967 -454.685820 -454.684875 -454.722557 22.446 -1014.188203 -1019.218316 -1024.550260 -945.646650 23797 gdb_23798 c1c(=O)cnoc1F 4.07139 1.886600 1.289210 1.2830 52.36 -0.2647 -0.0784 0.1863 811.2053 0.059678 -458.550204 -458.544253 -458.543309 -458.580563 21.782 -1086.105755 -1091.259486 -1096.592058 -1017.779437 23798 gdb_23799 FC1=CC(=O)N=NO1 2.26314 1.262370 0.847610 3.0545 46.06 -0.2818 -0.0726 0.2092 1182.5458 0.041998 -474.700245 -474.690613 -474.689669 -474.740443 27.134 -1031.653661 -1033.608352 -1038.347927 -975.878779 23799 gdb_23800 c1c(cn[nH]c1=O)F 4.00341 1.864850 1.272230 2.2867 56.01 -0.2503 -0.0691 0.1811 830.4303 0.073566 -438.719817 -438.713897 -438.712953 -438.750030 22.239 -1180.268500 -1186.330237 -1192.255805 -1105.113002 23800 gdb_23801 FC1=CC(=O)NN=N1 4.20078 1.895680 1.306220 0.1837 52.25 -0.2747 -0.0930 0.1817 800.5220 0.061158 -454.746596 -454.740799 -454.739855 -454.776767 21.335 -1048.468393 -1053.718133 -1059.050704 -979.663913 23801 gdb_23802 c1c(cnoc1=O)F 4.03053 1.877570 1.280890 3.9222 52.32 -0.2810 -0.0942 0.1868 814.2843 0.059613 -458.560134 -458.554164 -458.553220 -458.590517 21.880 -1092.336919 -1097.478728 -1102.811299 -1024.025662 23802 gdb_23803 FC1=CC(=O)ON=N1 4.22552 1.902580 1.311890 2.6909 48.85 -0.2956 -0.1210 0.1746 786.5505 0.046973 -474.591955 -474.586021 -474.585077 -474.622367 21.320 -963.700712 -967.975931 -972.715506 -901.785026 23803 gdb_23804 FC1=CC=NNC1=N 3.40013 2.317450 1.378140 2.4367 61.96 -0.2186 -0.0539 0.1647 797.8028 0.085679 -418.810377 -418.804231 -418.803287 -418.840717 23.409 -1224.824777 -1231.633250 -1238.151813 -1143.011409 23804 gdb_23805 c1cn[nH]c(=O)c1F 3.39411 2.343440 1.386290 3.2687 56.23 -0.2459 -0.0649 0.1810 778.9313 0.073794 -438.716554 -438.710633 -438.709689 -438.746738 22.125 -1178.220939 -1184.282048 -1190.207615 -1103.047243 23805 gdb_23806 FC1=CC=NOC1=N 3.39988 2.350580 1.389750 2.9323 58.20 -0.2488 -0.0778 0.1710 780.5364 0.071941 -438.657238 -438.651096 -438.650152 -438.687747 22.771 -1140.999615 -1146.922045 -1152.847612 -1066.029859 23806 gdb_23807 c1cnoc(=O)c1F 3.42891 2.364380 1.399420 4.7386 52.55 -0.2772 -0.0916 0.1857 762.1710 0.059840 -458.556856 -458.550897 -458.549953 -458.587195 21.752 -1090.279945 -1095.428656 -1100.761228 -1021.941077 23807 gdb_23808 c1c(c(cnn1)F)O 3.47253 2.277870 1.375550 3.9030 55.07 -0.2409 -0.0407 0.2001 782.2923 0.072784 -438.694859 -438.688856 -438.687911 -438.724997 22.603 -1164.607131 -1170.616784 -1176.541724 -1089.404570 23808 gdb_23809 c1c(c(cnn1)F)F 3.37020 2.278250 1.359340 2.0794 51.30 -0.2523 -0.0547 0.1976 769.4189 0.060188 -462.710604 -462.704867 -462.703923 -462.740681 21.093 -1077.927430 -1083.215448 -1088.548020 -1009.459296 23809 gdb_23810 FC1=CN=NNC1=N 3.44086 2.336420 1.391540 1.4004 58.17 -0.2442 -0.0742 0.1700 776.7836 0.073225 -434.832526 -434.826467 -434.825523 -434.862857 22.599 -1090.119302 -1096.093188 -1102.018756 -1014.677660 23810 gdb_23811 c1c(c(=O)[nH]nn1)F 3.42718 2.364340 1.399120 0.8728 52.55 -0.2734 -0.0855 0.1880 758.3389 0.061256 -454.737069 -454.731217 -454.730272 -454.767265 21.377 -1042.490114 -1047.705342 -1053.037286 -973.701323 23811 gdb_23812 FC1=CN=NOC1=N 3.43706 2.361390 1.399730 1.5011 54.96 -0.2721 -0.1023 0.1698 761.3418 0.059034 -454.686929 -454.680665 -454.679721 -454.717630 22.631 -1011.026813 -1015.983507 -1021.316078 -942.554914 23812 gdb_23813 c1c(c(=O)onn1)F 3.45920 2.378090 1.409260 3.4026 49.25 -0.2959 -0.1154 0.1804 743.0844 0.046905 -474.584811 -474.578739 -474.577794 -474.615307 21.602 -959.217788 -963.406410 -968.145358 -897.354813 23813 gdb_23814 FC1=CNN=CC1=N 3.37171 2.283380 1.361410 4.2246 63.04 -0.2113 -0.0355 0.1759 804.4704 0.085684 -418.800718 -418.794460 -418.793516 -418.831148 23.695 -1218.763668 -1225.501859 -1232.020423 -1137.006775 23814 gdb_23815 FC1=CNN=NC1=N 3.38578 2.368280 1.393530 5.0804 59.20 -0.2302 -0.0592 0.1710 776.2412 0.072967 -434.825781 -434.819548 -434.818604 -434.856393 23.074 -1085.886754 -1091.751453 -1097.677021 -1010.621442 23815 gdb_23816 FC1=CON=CC1=N 3.37026 2.286920 1.362430 1.1002 58.62 -0.2455 -0.0661 0.1793 791.0759 0.072267 -438.642949 -438.636876 -438.635931 -438.673333 22.634 -1132.033139 -1137.998867 -1143.923807 -1056.984945 23816 gdb_23817 c1c(=O)c(con1)F 3.37132 2.299170 1.366950 2.3205 52.92 -0.2670 -0.0810 0.1860 773.9060 0.059838 -458.537149 -458.531185 -458.530241 -458.567477 21.793 -1077.913625 -1083.059199 -1088.391770 -1009.567855 23817 gdb_23818 FC1=CON=NC1=N 3.33162 2.374450 1.386380 1.4673 55.97 -0.2564 -0.0917 0.1647 767.0525 0.058769 -454.677321 -454.671018 -454.670074 -454.708069 22.923 -1004.997707 -1009.929927 -1015.262499 -936.555300 23818 gdb_23819 FC1=CON=NC1=O 3.29605 1.016430 0.789500 1.9393 47.97 -0.2605 -0.0950 0.1655 1245.8379 0.041167 -474.648119 -474.638240 -474.637296 -474.688973 27.652 -998.944127 -1000.743823 -1005.483399 -943.580891 23819 gdb_23820 FC1=NC(=N)C=NN1 3.96371 2.005490 1.331700 3.2725 56.98 -0.2444 -0.0541 0.1902 806.2812 0.073928 -434.873960 -434.867819 -434.866875 -434.904545 22.547 -1116.119510 -1122.041940 -1127.967508 -1040.837256 23820 gdb_23821 FC1=NC(=N)C=NO1 4.03312 2.022200 1.346880 0.1064 53.06 -0.2809 -0.0775 0.2033 788.2409 0.060646 -454.721840 -454.715909 -454.714964 -454.752315 21.441 -1032.933780 -1038.099434 -1043.431378 -964.320063 23821 gdb_23822 FC1=NC(=N)N=NO1 2.43229 1.272220 0.861480 2.9314 46.92 -0.2970 -0.0523 0.2447 1159.9691 0.042091 -470.873097 -470.863294 -470.862350 -470.912945 27.736 -979.244737 -981.091496 -985.831072 -922.890036 23822 gdb_23823 FC1=NC(=N)NN=C1 3.95810 2.004670 1.330700 2.0856 57.23 -0.2381 -0.0807 0.1573 806.5183 0.074008 -434.875071 -434.869064 -434.868120 -434.905509 22.309 -1116.816673 -1122.823189 -1128.748756 -1041.442174 23823 gdb_23824 FC1=NC(=N)NN=N1 4.16138 2.033750 1.366110 1.2035 52.97 -0.2675 -0.1032 0.1642 777.4902 0.061837 -450.902794 -450.896949 -450.896005 -450.933129 21.238 -985.608934 -990.827926 -996.160497 -916.547176 23824 gdb_23825 FC1=NC(=N)ON=C1 3.99238 2.009680 1.336770 3.0208 53.38 -0.2720 -0.1043 0.1677 792.3119 0.059882 -454.713443 -454.707377 -454.706433 -454.744297 21.883 -1027.664587 -1032.745527 -1038.078099 -959.288696 23825 gdb_23826 FC1=NC(=N)ON=N1 4.18438 2.033160 1.368310 1.1866 49.62 -0.2958 -0.1308 0.1649 765.7073 0.047305 -470.744654 -470.738604 -470.737660 -470.775727 21.294 -898.645599 -902.847399 -907.586974 -836.784507 23826 gdb_23827 c1c(=O)nc(on1)F 4.06839 2.021850 1.350630 2.0836 47.53 -0.2857 -0.0952 0.1905 770.1361 0.048095 -474.613170 -474.607336 -474.606392 -474.643671 20.620 -977.013315 -981.351285 -986.090860 -915.153478 23827 gdb_23828 FC1=NC(=O)N=NO1 2.29466 1.332940 0.899120 1.2666 42.05 -0.3196 -0.0499 0.2697 1119.5129 0.031652 -490.781480 -490.772175 -490.771231 -490.820861 25.421 -934.025184 -935.295889 -939.442469 -884.115000 23828 gdb_23829 c1c(nc(=O)[nH]n1)F 4.00315 2.004350 1.335610 3.8054 51.67 -0.2745 -0.0908 0.1837 787.5502 0.061819 -454.776823 -454.771024 -454.770080 -454.807087 21.164 -1067.436107 -1072.684592 -1078.017164 -998.689986 23829 gdb_23830 c1(=O)[nH]nnc(n1)F 4.19693 2.036260 1.371050 2.3315 47.63 -0.2859 -0.1149 0.1710 758.7660 0.049502 -470.802514 -470.796833 -470.795888 -470.832762 20.214 -934.953269 -939.386621 -944.125569 -872.574482 23830 gdb_23831 c1c(nc(=O)on1)F 4.02515 2.018350 1.344280 4.1882 47.91 -0.3000 -0.1167 0.1833 772.2330 0.047833 -474.615870 -474.610000 -474.609056 -474.646444 20.824 -978.707590 -983.022969 -987.762544 -916.893560 23831 gdb_23832 c1(nc(=O)onn1)F 4.22229 2.044500 1.377490 2.0358 44.20 -0.3096 -0.1434 0.1662 745.0863 0.035271 -490.645791 -490.639942 -490.638997 -490.676498 20.219 -848.879115 -852.318492 -856.464444 -793.525919 23832 gdb_23833 FC1=NC=NNC1=N 3.43740 2.437310 1.426110 0.7382 57.12 -0.2359 -0.0736 0.1623 762.8801 0.074264 -434.871231 -434.865255 -434.864311 -434.901515 22.275 -1114.407038 -1120.433007 -1126.358575 -1038.935903 23833 gdb_23834 c1nc(c(=O)[nH]n1)F 3.42417 2.460760 1.431800 2.4156 51.80 -0.2656 -0.0832 0.1824 746.5158 0.062127 -454.770829 -454.765048 -454.764104 -454.800972 21.117 -1063.674818 -1068.934599 -1074.267170 -994.852769 23834 gdb_23835 FC1=NC=NOC1=N 3.43103 2.471200 1.436540 1.0485 53.37 -0.2732 -0.0961 0.1771 747.6879 0.060354 -454.713207 -454.707207 -454.706263 -454.743747 21.672 -1027.516495 -1032.638851 -1037.971422 -958.943566 23835 gdb_23836 c1nc(c(=O)on1)F 3.44873 2.488290 1.445410 2.5355 47.96 -0.2916 -0.1120 0.1796 730.1333 0.048221 -474.610059 -474.604238 -474.603294 -474.640387 20.712 -975.061135 -979.407262 -984.146838 -913.092738 23836 gdb_23837 c1cc(nnc1O)F 5.91664 1.572740 1.242470 3.1384 55.30 -0.2534 -0.0625 0.1909 849.5927 0.072903 -438.712026 -438.706161 -438.705217 -438.742064 22.388 -1175.379578 -1181.475828 -1187.401395 -1100.114266 23837 gdb_23838 c1cc(nnc1F)F 5.97474 1.535360 1.221470 4.2827 51.02 -0.2618 -0.0743 0.1875 833.4111 0.060107 -462.727007 -462.721363 -462.720419 -462.756990 21.078 -1088.220460 -1093.566837 -1098.899408 -1019.693340 23838 gdb_23839 FC1=NNC(=N)C=C1 5.71355 1.571440 1.232470 0.4342 61.43 -0.2172 -0.0641 0.1530 872.1823 0.085335 -418.814493 -418.808290 -418.807346 -418.844908 23.701 -1227.407604 -1234.180309 -1240.698872 -1145.641299 23839 gdb_23840 FC1=NNC(=N)C=N1 5.92339 1.626100 1.275850 1.2995 57.62 -0.2304 -0.0913 0.1391 836.0531 0.073679 -434.862871 -434.856829 -434.855885 -434.893296 22.534 -1109.161063 -1115.145616 -1121.071184 -1033.778407 23840 gdb_23841 FC1=NNC(=N)N=C1 5.88082 1.621530 1.271060 1.4828 57.51 -0.2303 -0.0910 0.1393 837.3761 0.073552 -434.862316 -434.856200 -434.855256 -434.892999 22.638 -1108.812796 -1114.750913 -1120.676481 -1033.592037 23841 gdb_23842 c1cc(n[nH]c1=O)F 5.77575 1.575520 1.237860 2.0179 55.77 -0.2447 -0.0755 0.1692 849.8046 0.073496 -438.720766 -438.714840 -438.713896 -438.750963 22.329 -1180.864006 -1186.921978 -1192.847546 -1105.698468 23842 gdb_23843 c1c(=O)[nH]nc(n1)F 5.97828 1.627180 1.279050 0.5370 51.95 -0.2609 -0.1006 0.1603 815.3785 0.061672 -454.765739 -454.759957 -454.759013 -454.795892 21.287 -1060.480797 -1065.739950 -1071.072522 -991.665023 23843 gdb_23844 c1c(n[nH]c(=O)n1)F 5.95655 1.620230 1.273760 2.7194 51.90 -0.2645 -0.1006 0.1639 817.4373 0.061467 -454.764147 -454.758298 -454.757354 -454.794478 21.411 -1059.481803 -1064.698913 -1070.031484 -990.777725 23844 gdb_23845 FC1=NNC=CC1=N 3.37764 2.366130 1.391410 4.4329 62.23 -0.2143 -0.0340 0.1803 792.9890 0.085898 -418.812364 -418.806161 -418.805217 -418.842699 23.651 -1226.071637 -1232.844342 -1239.362905 -1144.255131 23845 gdb_23846 FC1=NOC(=N)C=C1 5.65607 1.610980 1.253850 2.5569 57.76 -0.2497 -0.0863 0.1634 848.3836 0.071773 -438.660349 -438.654200 -438.653255 -438.690890 22.919 -1142.951795 -1148.869833 -1154.794773 -1068.002120 23846 gdb_23847 FC1=NOC(=N)C=N1 5.85091 1.663610 1.295310 1.1044 53.59 -0.2700 -0.1110 0.1590 814.0431 0.060068 -454.707350 -454.701343 -454.700398 -454.737918 21.797 -1023.841174 -1028.959138 -1034.291082 -955.285816 23847 gdb_23848 FC1=NOC(=N)N=C1 5.82647 1.651250 1.286610 2.1297 53.75 -0.2688 -0.1124 0.1563 817.7977 0.059641 -454.701034 -454.694915 -454.693971 -454.732265 22.022 -1019.877828 -1024.925510 -1030.258081 -951.738508 23848 gdb_23849 c1cc(=O)onc1F 5.73175 1.609450 1.256600 4.4018 52.05 -0.2790 -0.1008 0.1782 828.8818 0.059651 -458.559961 -458.554006 -458.553062 -458.590317 21.887 -1092.228360 -1097.379582 -1102.712153 -1023.900160 23849 gdb_23850 c1c(=O)onc(n1)F 5.93010 1.661090 1.297610 2.2243 48.11 -0.2879 -0.1279 0.1600 795.2733 0.047864 -474.603688 -474.597871 -474.596927 -474.634054 20.816 -971.063275 -975.411912 -980.151488 -909.118724 23850 gdb_23851 c1c(noc(=O)n1)F 5.91029 1.651640 1.290900 3.8771 48.10 -0.2963 -0.1267 0.1696 798.2134 0.047555 -474.601802 -474.595891 -474.594947 -474.632547 21.005 -969.879793 -974.169444 -978.909020 -908.173068 23851 gdb_23852 FC1=NOC=CC1=N 3.40133 2.370370 1.396890 1.8221 57.70 -0.2514 -0.0629 0.1885 777.7929 0.072605 -438.653996 -438.648013 -438.647069 -438.684250 22.478 -1138.965231 -1144.987434 -1150.913002 -1063.835460 23852 gdb_23853 c1conc(c1=O)F 3.38530 2.394880 1.402620 3.6649 52.30 -0.2685 -0.0775 0.1910 761.2083 0.060067 -458.545467 -458.539565 -458.538620 -458.575726 21.673 -1083.133245 -1088.317724 -1093.649668 -1014.744176 23853 gdb_23854 FC1=NOC=NC1=N 3.40028 2.481560 1.434580 2.6336 53.25 -0.2781 -0.0716 0.2064 748.3416 0.060814 -454.712138 -454.706232 -454.705288 -454.742534 21.463 -1026.845687 -1032.027029 -1037.359601 -958.182398 23854 gdb_23855 c1nc(=O)c(no1)F 3.42094 2.495300 1.442850 2.9309 47.71 -0.2844 -0.0910 0.1934 730.6010 0.048327 -474.603125 -474.597320 -474.596376 -474.633506 20.648 -970.709987 -975.066155 -979.805730 -908.774849 23855 gdb_23856 FC1=NON=CC1=N 3.42393 2.376790 1.402920 1.4443 54.65 -0.2779 -0.0913 0.1866 760.5596 0.059784 -454.663499 -454.657535 -454.656591 -454.693809 21.984 -996.324277 -1001.469223 -1006.801795 -927.607022 23856 gdb_23857 c1c(=O)c(non1)F 3.40871 2.398690 1.407930 1.1637 49.46 -0.2839 -0.1110 0.1729 744.6230 0.047236 -474.550503 -474.544632 -474.543688 -474.580801 21.166 -937.689209 -942.003961 -946.743536 -875.701987 23857 gdb_23858 FC1=NON=NC1=N 3.38276 2.478080 1.430300 1.2014 51.51 -0.2919 -0.1098 0.1821 736.5686 0.046706 -470.693355 -470.687257 -470.686313 -470.724071 21.858 -866.455015 -870.626694 -875.366270 -804.369902 23858 gdb_23859 c1(=O)c(nonn1)F 3.39755 2.484430 1.435060 0.8374 46.19 -0.2891 -0.1306 0.1584 720.7683 0.033974 -490.580575 -490.574503 -490.573559 -490.611321 21.297 -807.955488 -811.254930 -815.401510 -752.626764 23859 gdb_23860 CC(=O)CC(F)(F)F 3.87022 1.315420 1.205000 3.9291 47.59 -0.2634 -0.0283 0.2351 986.1864 0.089305 -530.132772 -530.124436 -530.123491 -530.167412 28.236 -1269.795837 -1276.118618 -1283.229550 -1184.325974 23860 gdb_23861 C(C(=O)N)C(F)(F)F 3.72234 1.392590 1.255220 2.4865 44.00 -0.2621 0.0136 0.2757 920.1627 0.079913 -546.206985 -546.199222 -546.198278 -546.240045 27.412 -1167.760991 -1173.554154 -1180.072718 -1087.677037 23861 gdb_23862 CC(C)CC(F)(F)F 3.38703 1.254750 1.131040 2.0521 57.35 -0.3335 0.0783 0.4117 1094.7261 0.137297 -495.392111 -495.383329 -495.382385 -495.426141 31.617 -1568.524006 -1578.121757 -1587.605300 -1456.185463 23862 gdb_23863 CC(O)CC(F)(F)F 3.57301 1.273520 1.163830 2.9133 50.45 -0.2779 0.0610 0.3389 1037.7926 0.113536 -531.315969 -531.307397 -531.306453 -531.349591 30.515 -1384.410983 -1392.362777 -1400.660329 -1284.931354 23863 gdb_23864 CN(C)CC(F)(F)F 3.47606 1.311960 1.181050 2.3904 54.73 -0.2260 0.0753 0.3012 1044.8820 0.125782 -511.417726 -511.409076 -511.408132 -511.451642 30.490 -1435.993478 -1444.784879 -1453.675427 -1329.960772 23864 gdb_23865 CC(C)(C)C(F)(F)F 2.51472 1.788290 1.788200 2.0279 56.64 -0.3370 0.0811 0.4180 875.4424 0.136390 -495.395501 -495.386615 -495.385671 -495.428440 32.893 -1570.651262 -1580.183751 -1589.667295 -1457.628106 23865 gdb_23866 C(C(F)(F)F)(F)(F)F 2.83161 1.845430 1.845320 0.0000 27.49 -0.3848 0.0954 0.4802 705.3348 0.029437 -675.265273 -675.258505 -675.257561 -675.297105 23.119 -790.252832 -793.115528 -797.262107 -736.197951 23866 gdb_23867 CC(C)(C(F)(F)F)N 2.55670 1.806450 1.787810 0.8990 53.21 -0.2555 0.0766 0.3321 852.5273 0.125618 -511.441709 -511.432971 -511.432027 -511.474486 32.393 -1451.043026 -1459.779207 -1468.669754 -1344.295588 23867 gdb_23868 CC(C)(C(F)(F)F)O 2.59223 1.829150 1.804550 3.0964 50.01 -0.2853 0.0583 0.3436 833.7344 0.112210 -531.318565 -531.309702 -531.308758 -531.351696 31.994 -1386.039997 -1393.809186 -1402.106737 -1286.252260 23868 gdb_23869 CC(C#C)C(F)(F)F 2.94785 1.736590 1.386710 1.8383 52.20 -0.2788 0.0373 0.3162 884.9126 0.089897 -492.945028 -492.936895 -492.935951 -492.977842 29.079 -1288.660640 -1295.111433 -1302.222992 -1202.300969 23869 gdb_23870 CC(C#N)C(F)(F)F 2.96046 1.752400 1.398450 3.4950 47.56 -0.3407 0.0145 0.3552 860.2876 0.079501 -509.049881 -509.042070 -509.041126 -509.082585 27.092 -1205.852670 -1211.616340 -1218.134904 -1125.801347 23870 gdb_23871 NC(C#C)C(F)(F)F 2.98510 1.751860 1.401830 0.6619 48.58 -0.2659 0.0274 0.2934 859.7058 0.079151 -508.985782 -508.977821 -508.976877 -509.018364 28.515 -1165.629970 -1171.299514 -1177.818078 -1085.502091 23871 gdb_23872 NC(C#N)C(F)(F)F 2.99681 1.767010 1.413110 3.5219 44.00 -0.2900 0.0041 0.2941 835.8920 0.068680 -525.089355 -525.081705 -525.080761 -525.121823 26.601 -1082.018789 -1086.994308 -1092.919875 -1008.196747 23872 gdb_23873 OC(C#C)C(F)(F)F 3.04852 1.748230 1.411290 1.7209 45.21 -0.2895 0.0130 0.3025 841.7778 0.066377 -528.863071 -528.855230 -528.854286 -528.895650 27.695 -1100.898652 -1105.754944 -1111.680512 -1027.506454 23873 gdb_23874 OC(C#N)C(F)(F)F 3.06645 1.762730 1.422960 2.0789 40.76 -0.3327 -0.0105 0.3222 817.7646 0.055896 -544.965185 -544.957689 -544.956745 -544.997590 25.742 -1016.371935 -1020.555537 -1025.888109 -949.247925 23874 gdb_23875 C#CC(=O)C(F)(F)F 3.21438 1.750720 1.416810 2.8436 43.95 -0.2995 -0.0950 0.2045 816.1787 0.042811 -527.669235 -527.661803 -527.660859 -527.702214 25.110 -979.607437 -982.943275 -987.682851 -919.837205 23875 gdb_23876 C(#N)C(=O)C(F)(F)F 3.23748 1.756380 1.425100 1.2972 39.07 -0.3347 -0.1289 0.2058 794.6873 0.032052 -543.763269 -543.756090 -543.755146 -543.796150 23.438 -890.010447 -892.615865 -896.762444 -836.556093 23876 gdb_23877 C(=O)C(=O)C(F)(F)F 3.56581 1.514600 1.308950 2.0609 38.13 -0.2807 -0.1283 0.1524 856.9932 0.042392 -564.836135 -564.828582 -564.827637 -564.869553 24.434 -947.662837 -950.922119 -955.661066 -887.912057 23877 gdb_23878 OC(C=O)C(F)(F)F 3.37544 1.604650 1.386140 1.8053 40.70 -0.2990 -0.0617 0.2373 844.2647 0.066602 -566.046119 -566.038572 -566.037627 -566.078624 26.135 -1079.087067 -1084.127219 -1090.052159 -1005.392410 23878 gdb_23879 CC(C=O)C(F)(F)F 3.01113 1.582350 1.317940 1.9131 47.54 -0.2686 -0.0414 0.2272 910.1644 0.089749 -530.122663 -530.114458 -530.113514 -530.156174 28.080 -1263.452348 -1269.857333 -1276.968892 -1177.274027 23879 gdb_23880 CN=C(C(F)(F)F)N 3.44931 1.494540 1.287100 3.6707 49.62 -0.2527 0.0029 0.2556 940.4824 0.090891 -526.287383 -526.279059 -526.278115 -526.320888 29.186 -1205.940521 -1212.270204 -1219.381764 -1119.398245 23880 gdb_23881 C(C(=O)C(F)(F)F)O 3.54769 1.414040 1.240230 3.5023 40.99 -0.2799 -0.0516 0.2283 922.4261 0.065931 -566.036060 -566.027890 -566.026945 -566.071016 26.997 -1072.774954 -1077.424168 -1083.349108 -1000.618321 23881 gdb_23882 CCC(=O)C(F)(F)F 3.50462 1.399840 1.233430 2.4519 47.54 -0.2773 -0.0492 0.2282 976.6195 0.089678 -530.123843 -530.115485 -530.114541 -530.158279 28.219 -1264.192809 -1270.501785 -1277.613344 -1178.594934 23882 gdb_23883 CNC(=N)C(F)(F)F 3.48881 1.477960 1.279590 2.0278 49.04 -0.2438 0.0054 0.2492 942.1021 0.091821 -526.290798 -526.282555 -526.281610 -526.324295 28.416 -1208.083464 -1214.463976 -1221.574908 -1121.536168 23883 gdb_23884 COC(=O)C(F)(F)F 3.60003 1.521850 1.329430 2.6833 41.10 -0.3025 -0.0261 0.2764 891.8767 0.066905 -566.062177 -566.054193 -566.053249 -566.096295 26.053 -1089.163606 -1093.929537 -1099.855105 -1016.481121 23884 gdb_23885 NC(CO)C(F)(F)F 3.29525 1.417370 1.235030 3.1473 46.73 -0.2519 0.0585 0.3104 959.7904 0.103120 -547.355022 -547.346524 -547.345580 -547.388302 29.963 -1260.312921 -1267.421970 -1275.126526 -1166.996058 23885 gdb_23886 OCC(O)C(F)(F)F 2.66969 1.787610 1.365000 1.1860 43.07 -0.2740 0.0573 0.3313 880.3893 0.090655 -567.234782 -567.226629 -567.225685 -567.267724 28.989 -1197.132177 -1203.569165 -1210.680724 -1110.340780 23886 gdb_23887 CC(CO)C(F)(F)F 3.17062 1.413360 1.221340 2.0268 50.10 -0.2792 0.0663 0.3455 985.8488 0.113783 -531.312959 -531.304253 -531.303309 -531.346637 30.547 -1382.522181 -1390.389889 -1398.687441 -1283.077692 23887 gdb_23888 CCC(C)C(F)(F)F 3.08562 1.401910 1.208360 2.1065 57.01 -0.3360 0.0818 0.4177 1044.9058 0.137359 -495.392319 -495.383432 -495.382488 -495.426172 31.754 -1568.654528 -1578.186390 -1587.669934 -1456.204916 23888 gdb_23889 CCC(N)C(F)(F)F 3.16448 1.403130 1.220220 0.9193 53.59 -0.2572 0.0788 0.3360 1020.4129 0.126621 -511.437536 -511.428809 -511.427865 -511.471093 31.242 -1448.424431 -1457.167514 -1466.058062 -1342.166450 23889 gdb_23890 CCC(O)C(F)(F)F 3.26476 1.406230 1.230020 1.7687 50.22 -0.2903 0.0696 0.3599 999.7396 0.113789 -531.315374 -531.306787 -531.305843 -531.348852 30.454 -1384.037615 -1391.979997 -1400.277548 -1284.467625 23890 gdb_23891 CNC(C)C(F)(F)F 3.06750 1.473230 1.258230 2.6062 53.97 -0.2322 0.0767 0.3089 1001.2531 0.125968 -511.426416 -511.417621 -511.416677 -511.460099 31.147 -1441.446531 -1450.146944 -1459.037491 -1335.267616 23891 gdb_23892 COC(C)C(F)(F)F 2.69064 1.779420 1.377880 1.9443 50.84 -0.2707 0.0813 0.3520 921.6580 0.113313 -531.304411 -531.295729 -531.294785 -531.338148 30.178 -1377.158234 -1385.041002 -1393.338554 -1277.750769 23892 gdb_23893 CC#CCC(F)(F)F 4.81088 0.969240 0.951020 2.1741 55.07 -0.2606 0.0428 0.3034 1213.0478 0.090145 -492.955478 -492.946898 -492.945954 -492.991414 28.546 -1295.218109 -1301.388405 -1308.499965 -1210.817521 23893 gdb_23894 C#CC#CC(F)(F)F 5.68867 0.891040 0.891030 2.5912 56.01 -0.2826 -0.0517 0.2309 1199.3664 0.043048 -490.503111 -490.495639 -490.494694 -490.535664 25.863 -1012.038985 -1015.350350 -1020.089298 -952.257458 23894 gdb_23895 C(#CC(F)(F)F)C#N 5.68654 0.888820 0.888810 1.7366 49.25 -0.3307 -0.0819 0.2488 1172.2076 0.033003 -506.597032 -506.590006 -506.589062 -506.629335 23.497 -922.371087 -925.073140 -929.219720 -868.810056 23895 gdb_23896 C(=O)C#CC(F)(F)F 5.16736 0.878400 0.865160 1.7250 46.69 -0.2961 -0.0972 0.1990 1215.5933 0.043102 -527.665598 -527.657917 -527.656973 -527.700447 24.512 -977.325187 -980.504775 -985.244351 -918.728397 23896 gdb_23897 C#CCCC(F)(F)F 4.87526 0.967260 0.951680 1.4388 52.52 -0.2732 0.0455 0.3188 1170.0788 0.090254 -492.946832 -492.938726 -492.937782 -492.980379 28.463 -1289.792666 -1296.260402 -1303.371961 -1203.892959 23897 gdb_23898 C(CC(F)(F)F)C#N 4.90238 0.968080 0.953560 1.9530 47.82 -0.3356 0.0229 0.3585 1139.3886 0.079986 -509.053422 -509.045691 -509.044747 -509.086772 26.364 -1208.074679 -1213.888550 -1220.407114 -1128.428727 23898 gdb_23899 C(CC(F)(F)F)C=O 4.80298 0.909090 0.904700 1.4635 48.18 -0.2655 -0.0353 0.2302 1208.2135 0.090114 -530.123573 -530.115474 -530.114529 -530.157746 27.265 -1264.023382 -1270.494882 -1277.605814 -1178.260472 23899 gdb_23900 C(C(F)(F)F)NC=O 4.08655 1.225980 1.159790 3.1476 44.97 -0.2693 0.0135 0.2828 983.6804 0.080149 -546.193927 -546.186195 -546.185251 -546.227408 26.304 -1159.566979 -1165.379594 -1171.898158 -1079.747206 23900 gdb_23901 FC(F)(F)COC=N 4.44808 1.176760 1.149550 3.0951 46.14 -0.2809 0.0094 0.2903 1003.4471 0.079516 -546.158059 -546.150343 -546.149399 -546.191361 26.208 -1137.059486 -1142.882142 -1149.400705 -1057.127389 23901 gdb_23902 C(C(F)(F)F)OC=O 4.53981 1.157950 1.136250 3.3312 41.70 -0.2971 -0.0116 0.2855 988.9533 0.067219 -566.060538 -566.052982 -566.052038 -566.093713 25.231 -1088.135119 -1093.169624 -1099.095191 -1014.860893 23902 gdb_23903 C(C#CC(F)(F)F)O 4.76814 0.855620 0.835550 3.8806 48.37 -0.2834 -0.0077 0.2757 1295.8205 0.066669 -528.855740 -528.847473 -528.846529 -528.890587 27.172 -1096.298384 -1100.887357 -1106.812924 -1024.329376 23903 gdb_23904 CCC#CC(F)(F)F 4.55804 0.873210 0.849960 3.3213 55.53 -0.2890 0.0132 0.3022 1340.0730 0.090510 -492.943469 -492.935081 -492.934137 -492.978068 28.378 -1287.682353 -1293.973131 -1301.084691 -1202.442786 23904 gdb_23905 C(CC(F)(F)F)CO 4.67338 0.857900 0.843800 3.1045 50.74 -0.2747 0.0699 0.3446 1315.2539 0.114243 -531.311262 -531.302619 -531.301675 -531.345626 29.744 -1381.457298 -1389.364539 -1397.662091 -1282.443281 23905 gdb_23906 CCCCC(F)(F)F 4.55482 0.859040 0.845280 2.2105 57.81 -0.3339 0.0832 0.4170 1382.3428 0.137765 -495.391977 -495.383147 -495.382203 -495.426375 31.009 -1568.439920 -1578.007550 -1587.491093 -1456.332300 23906 gdb_23907 CCNCC(F)(F)F 4.22440 1.038460 1.020950 2.7148 54.73 -0.2367 0.0714 0.3081 1184.6442 0.126529 -511.426036 -511.417360 -511.416415 -511.460379 30.328 -1441.208078 -1449.983164 -1458.873084 -1335.443318 23907 gdb_23908 CCOCC(F)(F)F 4.58853 0.965700 0.944250 2.8113 51.84 -0.2742 0.0743 0.3485 1239.3326 0.113487 -531.303127 -531.294457 -531.293513 -531.337752 29.387 -1376.352513 -1384.242811 -1392.540362 -1277.502275 23908 gdb_23909 COCCC(F)(F)F 4.75542 0.901290 0.888780 1.9432 51.37 -0.2657 0.0830 0.3487 1283.8739 0.113850 -531.303230 -531.294587 -531.293643 -531.337684 29.280 -1376.417146 -1384.324387 -1392.621939 -1277.459604 23909 gdb_23910 CC1(CC1)C(F)(F)F 2.84660 1.918450 1.635030 2.1259 53.66 -0.2988 0.0915 0.3903 836.8148 0.114662 -494.172009 -494.164240 -494.163296 -494.204231 28.848 -1430.750640 -1439.206952 -1447.504503 -1330.648522 23910 gdb_23911 CC1(CN1)C(F)(F)F 2.90187 1.928700 1.643460 3.1179 50.32 -0.2644 0.0685 0.3329 817.3624 0.103344 -510.209955 -510.202341 -510.201397 -510.242061 27.928 -1305.957926 -1313.622321 -1321.326876 -1212.160390 23911 gdb_23912 CC1(CO1)C(F)(F)F 2.93010 1.949090 1.651540 2.3378 46.77 -0.2884 0.0756 0.3640 799.4410 0.090405 -530.091226 -530.083646 -530.082702 -530.123438 27.271 -1243.725348 -1250.522526 -1257.634085 -1156.731893 23912 gdb_23913 C1CC1(C(F)(F)F)N 2.90567 1.915700 1.650190 1.0427 50.18 -0.2600 0.0870 0.3469 813.6506 0.103886 -510.217337 -510.209776 -510.208832 -510.249259 28.342 -1310.590197 -1318.287850 -1325.992405 -1216.677200 23913 gdb_23914 C1CC1(C(F)(F)F)O 2.95656 1.917070 1.660820 1.8080 46.82 -0.2793 0.0728 0.3521 796.3765 0.090871 -530.092821 -530.085375 -530.084430 -530.124690 27.639 -1244.726225 -1251.607489 -1258.718421 -1157.517534 23914 gdb_23915 OC1CC1C(F)(F)F 3.37137 1.660700 1.467440 1.7678 46.87 -0.2586 0.0702 0.3287 844.9843 0.091490 -530.088964 -530.081637 -530.080693 -530.120898 27.085 -1242.305923 -1249.261860 -1256.373419 -1155.138020 23915 gdb_23916 CC1CC1C(F)(F)F 3.25067 1.645470 1.444230 2.2090 54.00 -0.2964 0.0779 0.3743 894.1451 0.114996 -494.168657 -494.160880 -494.159936 -494.201229 28.436 -1428.647230 -1437.098521 -1445.396073 -1328.764740 23916 gdb_23917 CC1NC1C(F)(F)F 3.35902 1.608690 1.428090 2.9560 50.86 -0.2694 0.0601 0.3295 887.4216 0.103556 -510.207599 -510.199893 -510.198949 -510.240359 27.615 -1304.479514 -1312.086178 -1319.790734 -1211.092370 23917 gdb_23918 CC1OC1C(F)(F)F 3.42221 1.620020 1.446640 2.2977 47.28 -0.2883 0.0712 0.3595 866.2175 0.090720 -530.087946 -530.080345 -530.079401 -530.120645 26.876 -1241.667119 -1248.451118 -1255.562678 -1154.979260 23918 gdb_23919 CN1CC1C(F)(F)F 3.35649 1.694120 1.494810 1.2894 51.00 -0.2458 0.0851 0.3309 854.6665 0.103190 -510.196408 -510.188808 -510.187864 -510.228640 27.464 -1297.457061 -1305.130241 -1312.834797 -1203.738592 23919 gdb_23920 C1CC1CC(F)(F)F 4.16555 1.229020 1.191100 2.0686 53.89 -0.2927 0.0895 0.3822 1023.2247 0.115399 -494.167503 -494.159866 -494.158921 -494.200318 27.778 -1427.923085 -1436.462227 -1444.759151 -1328.193080 23920 gdb_23921 FC(F)(F)CC1CN1 4.25455 1.256510 1.222780 2.6054 50.59 -0.2549 0.0725 0.3273 984.4440 0.104165 -510.206322 -510.198854 -510.197909 -510.238973 26.794 -1303.678185 -1311.434197 -1319.138125 -1210.222643 23921 gdb_23922 FC(F)(F)CC1CO1 4.37059 1.230510 1.199540 3.0165 47.20 -0.2807 0.0830 0.3637 982.9869 0.091163 -530.087367 -530.079898 -530.078953 -530.120376 26.114 -1241.303791 -1248.170622 -1255.281554 -1154.810460 23922 gdb_23923 C1CN1CC(F)(F)F 4.24376 1.289780 1.245410 2.6076 51.17 -0.2513 0.0793 0.3306 973.1120 0.103555 -510.197311 -510.189853 -510.188909 -510.229890 26.716 -1298.023702 -1305.785988 -1313.490544 -1204.522978 23923 gdb_23924 C1CC(C1)C(F)(F)F 3.71380 1.494650 1.359270 2.1985 53.65 -0.3185 0.0809 0.3994 921.4627 0.116107 -494.170733 -494.163382 -494.162438 -494.203105 26.845 -1429.949939 -1438.668549 -1446.966101 -1329.941947 23924 gdb_23925 FC(F)(F)C1CCN1 3.61457 1.660540 1.526350 1.3451 49.89 -0.2395 0.0774 0.3169 840.5554 0.104952 -510.208554 -510.201404 -510.200460 -510.240575 25.999 -1305.078785 -1313.034345 -1320.738900 -1211.227912 23925 gdb_23926 FC(F)(F)C1CCO1 3.71367 1.646690 1.503100 2.6748 46.49 -0.2692 0.0618 0.3309 834.0450 0.092242 -530.087513 -530.080383 -530.079439 -530.119770 25.087 -1241.395407 -1248.474964 -1255.586523 -1154.430190 23926 gdb_23927 C1C(CO1)C(F)(F)F 3.78971 1.554570 1.422840 1.5320 46.48 -0.2621 0.0670 0.3290 855.7697 0.092261 -530.085764 -530.078593 -530.077649 -530.118327 24.984 -1240.297894 -1247.351723 -1254.463282 -1153.524694 23927 gdb_23928 C#CC#Cc1ccc[nH]1 8.98088 0.682830 0.634580 2.0033 105.57 -0.2014 -0.0325 0.1688 1654.5021 0.101636 -362.403449 -362.395506 -362.394562 -362.436253 29.868 -1596.412389 -1603.872843 -1611.576771 -1501.117617 23928 gdb_23929 C#CC#Cc1ccco1 9.25398 0.690140 0.642240 1.3640 101.16 -0.2147 -0.0475 0.1672 1623.3880 0.088869 -382.267912 -382.260206 -382.259261 -382.300611 28.518 -1523.632640 -1530.353261 -1537.463566 -1435.009544 23929 gdb_23930 C#CC#Cc1cnc[nH]1 9.53685 0.679030 0.633900 2.9193 99.01 -0.2173 -0.0432 0.1740 1631.2949 0.090256 -378.460638 -378.452897 -378.451953 -378.493360 28.501 -1483.694830 -1490.392861 -1497.503793 -1394.725976 23930 gdb_23931 C#CC#Cc1cnco1 9.83410 0.686310 0.641540 1.0926 94.87 -0.2313 -0.0593 0.1720 1600.3396 0.077543 -398.326576 -398.319050 -398.318105 -398.359201 27.221 -1411.840657 -1417.785049 -1424.302358 -1329.548499 23931 gdb_23932 C#CC#Cc1[nH]ccn1 9.33527 0.694780 0.646650 3.6693 99.62 -0.2179 -0.0461 0.1718 1611.5405 0.090127 -378.457809 -378.450092 -378.449148 -378.490516 28.496 -1481.919607 -1488.632698 -1495.743630 -1392.941341 23932 gdb_23933 C#CC#Cc1ncco1 9.61341 0.702530 0.654690 1.4980 94.98 -0.2343 -0.0634 0.1709 1580.2953 0.077407 -398.323045 -398.315536 -398.314592 -398.355647 27.232 -1409.624922 -1415.579983 -1422.097919 -1327.318332 23933 gdb_23934 c1cc([nH]c1)C#CC#N 8.95966 0.680510 0.632470 6.0337 96.81 -0.2268 -0.0562 0.1706 1622.4596 0.091713 -378.503940 -378.496447 -378.495503 -378.536589 27.337 -1510.867224 -1517.720878 -1524.831810 -1421.852563 23934 gdb_23935 c1cc(oc1)C#CC#N 9.24379 0.687390 0.639810 5.9886 92.11 -0.2419 -0.0716 0.1703 1592.3652 0.078899 -398.366814 -398.359547 -398.358603 -398.399343 26.046 -1437.090364 -1443.197281 -1449.715217 -1354.737965 23935 gdb_23936 c1c([nH]cn1)C#CC#N 9.51153 0.676530 0.631600 4.6110 90.34 -0.2447 -0.0677 0.1770 1599.8519 0.080266 -394.559721 -394.552418 -394.551474 -394.592282 26.029 -1397.266133 -1403.349832 -1409.867768 -1314.573624 23936 gdb_23937 c1c(ocn1)C#CC#N 9.82145 0.683440 0.638980 3.7511 85.83 -0.2612 -0.0842 0.1770 1569.8052 0.067507 -414.423927 -414.416828 -414.415884 -414.456381 24.804 -1324.325114 -1329.648273 -1335.573213 -1248.303026 23937 gdb_23938 c1cnc([nH]1)C#CC#N 9.31451 0.692180 0.644300 6.4407 91.15 -0.2438 -0.0709 0.1729 1580.4737 0.080108 -394.556410 -394.549131 -394.548187 -394.588937 26.049 -1395.188450 -1401.287210 -1407.805146 -1312.474607 23938 gdb_23939 c1coc(n1)C#CC#N 9.60790 0.699350 0.651900 5.4772 86.16 -0.2623 -0.0886 0.1737 1550.5251 0.067310 -414.419778 -414.412691 -414.411746 -414.452191 24.874 -1321.721579 -1327.052268 -1332.976581 -1245.673763 23939 gdb_23940 C#CC#Cc1cc[nH]c1 9.06553 0.669610 0.623550 3.7118 100.31 -0.2044 -0.0194 0.1850 1675.9153 0.101507 -362.401915 -362.393917 -362.392973 -362.434749 30.119 -1595.449790 -1602.875732 -1610.579660 -1500.173844 23940 gdb_23941 C#CC#Cc1c[nH]cn1 9.43737 0.681130 0.635280 4.6503 95.58 -0.2142 -0.0285 0.1858 1633.1010 0.090088 -378.458060 -378.450317 -378.449372 -378.490756 28.649 -1482.077112 -1488.773888 -1495.884192 -1393.091943 23941 gdb_23942 C#CC#Cc1ccoc1 9.36875 0.666630 0.622350 0.8938 94.21 -0.2218 -0.0369 0.1850 1657.1637 0.088942 -382.266257 -382.258524 -382.257579 -382.298984 28.654 -1522.594113 -1529.297791 -1536.408096 -1433.988587 23942 gdb_23943 C#CC#Cc1cocn1 9.75476 0.677690 0.633670 1.7598 89.74 -0.2320 -0.0465 0.1855 1615.3520 0.077493 -398.324124 -398.316599 -398.315655 -398.356732 27.333 -1410.302005 -1416.247025 -1422.764961 -1327.999179 23943 gdb_23944 c1c[nH]cc1C#CC#N 9.04169 0.667660 0.621750 8.1173 91.85 -0.2311 -0.0434 0.1877 1642.8205 0.091740 -378.503696 -378.496199 -378.495255 -378.536339 27.434 -1510.714112 -1517.565256 -1524.676188 -1421.695686 23944 gdb_23945 c1c(nc[nH]1)C#CC#N 9.41681 0.678840 0.633200 8.6804 87.07 -0.2431 -0.0532 0.1899 1600.9586 0.080163 -394.558643 -394.551357 -394.550413 -394.591165 26.111 -1396.589678 -1402.684045 -1409.201981 -1313.872697 23945 gdb_23946 c1cocc1C#CC#N 9.34345 0.664440 0.620330 5.3584 85.80 -0.2496 -0.0615 0.1881 1624.8680 0.079000 -398.366148 -398.358863 -398.357919 -398.398707 26.145 -1436.672443 -1442.768065 -1449.286001 -1354.338870 23946 gdb_23947 c1c(nco1)C#CC#N 9.73386 0.675140 0.631350 5.6681 81.23 -0.2631 -0.0716 0.1915 1584.0383 0.067459 -414.422718 -414.415622 -414.414678 -414.455158 24.908 -1323.566456 -1328.891497 -1334.816437 -1247.535583 23947 gdb_23948 C#Cc1cc[nH]c1C#C 1.95830 1.907620 0.966310 2.4438 89.42 -0.2036 -0.0207 0.1830 1140.2277 0.100472 -362.392463 -362.384384 -362.383440 -362.424910 31.062 -1589.518575 -1596.893688 -1604.597616 -1493.999783 23948 gdb_23949 C#Cc1c(cc[nH]1)C#N 1.95548 1.934160 0.972380 6.1477 82.92 -0.2281 -0.0410 0.1870 1112.5305 0.090587 -378.499062 -378.491448 -378.490504 -378.531302 28.545 -1507.806236 -1514.583960 -1521.694892 -1418.534923 23949 gdb_23950 C#Cc1ccoc1C#C 2.00327 1.899510 0.975000 0.6213 85.20 -0.2177 -0.0407 0.1771 1118.4459 0.087789 -382.256279 -382.248460 -382.247516 -382.288609 29.632 -1516.332828 -1522.982541 -1530.093473 -1427.478181 23950 gdb_23951 C#Cc1c(cco1)C#N 2.00073 1.925530 0.981200 3.7714 78.92 -0.2431 -0.0624 0.1807 1090.8732 0.077753 -398.360514 -398.353119 -398.352175 -398.392655 27.262 -1433.137057 -1439.163654 -1445.681590 -1350.541185 23951 gdb_23952 C#Cc1c(nc[nH]1)C#C 2.00376 1.915250 0.979250 3.6064 84.66 -0.2157 -0.0319 0.1837 1112.4429 0.089100 -378.448562 -378.440737 -378.439793 -378.480877 29.586 -1476.117031 -1482.762351 -1489.873283 -1386.892781 23952 gdb_23953 C#Cc1c(nc[nH]1)C#N 2.01487 1.929360 0.985590 7.0966 78.08 -0.2441 -0.0535 0.1907 1085.1142 0.079022 -394.552985 -394.545588 -394.544643 -394.585104 27.229 -1393.039232 -1399.063946 -1405.581254 -1310.069365 23953 gdb_23954 C#Cc1c(ocn1)C#C 2.05332 1.897630 0.986200 1.4796 80.68 -0.2312 -0.0527 0.1785 1092.7934 0.076465 -398.314247 -398.306656 -398.305712 -398.346466 28.226 -1404.104098 -1410.007703 -1416.525639 -1321.557172 23954 gdb_23955 C#Cc1c(nco1)C#N 2.05704 1.917880 0.992510 4.5951 74.28 -0.2606 -0.0756 0.1850 1065.6637 0.066263 -414.416181 -414.408985 -414.408041 -414.448217 25.995 -1319.464429 -1324.726720 -1330.651660 -1243.180043 23955 gdb_23956 C#Cc1cc[nH]c1C#N 1.98374 1.904810 0.971740 4.4902 82.75 -0.2315 -0.0428 0.1887 1113.5401 0.090511 -378.496395 -378.488762 -378.487818 -378.528651 28.607 -1506.132669 -1512.898471 -1520.009403 -1416.871396 23956 gdb_23957 C#Cc1c([nH]cn1)C#N 2.01640 1.924230 0.984620 3.4804 78.14 -0.2436 -0.0551 0.1885 1086.0024 0.078992 -394.550915 -394.543503 -394.542559 -394.583058 27.248 -1391.740288 -1397.755590 -1404.273526 -1308.785481 23957 gdb_23958 C#Cc1ccoc1C#N 2.02597 1.900410 0.980590 4.5884 78.40 -0.2482 -0.0643 0.1839 1092.1420 0.077716 -398.357576 -398.350174 -398.349229 -398.389729 27.284 -1431.293436 -1437.315640 -1443.832948 -1348.705094 23958 gdb_23959 C#Cc1c(ocn1)C#N 2.06663 1.906120 0.991570 2.6065 74.00 -0.2618 -0.0774 0.1844 1066.8340 0.066237 -414.413751 -414.406543 -414.405599 -414.445809 26.010 -1317.939582 -1323.194343 -1329.119283 -1241.669001 23959 gdb_23960 c1c[nH]c(c1C#N)C#N 1.98690 1.914740 0.975080 7.3590 76.39 -0.2597 -0.0650 0.1947 1089.0739 0.080395 -394.599725 -394.592502 -394.591558 -394.631786 26.322 -1422.369003 -1428.502903 -1435.020839 -1339.362740 23960 gdb_23961 c1coc(c1C#N)C#N 2.03000 1.909770 0.984020 5.9682 72.24 -0.2770 -0.0880 0.1890 1067.8721 0.067450 -414.458193 -414.451162 -414.450218 -414.490163 25.152 -1345.827337 -1351.193167 -1357.118107 -1269.501535 23961 gdb_23962 c1[nH]c(c(n1)C#N)C#N 2.03888 1.916870 0.987990 7.0888 71.71 -0.2768 -0.0786 0.1982 1062.1287 0.068714 -410.651788 -410.644757 -410.643812 -410.683741 25.098 -1306.434832 -1311.800034 -1317.724347 -1229.738172 23962 gdb_23963 c1nc(c(o1)C#N)C#N 2.08322 1.905580 0.995220 4.9567 67.73 -0.2963 -0.1023 0.1940 1042.9018 0.055825 -430.511787 -430.504929 -430.503985 -430.543663 23.988 -1230.853883 -1235.439092 -1240.771036 -1160.846469 23963 gdb_23964 C#Cc1ccn2c1CC2 3.46896 1.351990 0.985010 3.1066 87.70 -0.1988 0.0218 0.2206 1157.4628 0.125342 -363.586918 -363.579216 -363.578272 -363.619433 29.410 -1711.198218 -1720.587007 -1729.476927 -1602.351134 23964 gdb_23965 C#Cc1c2n(cn1)CC2 3.59135 1.361500 0.999790 4.7322 83.34 -0.2094 0.0114 0.2208 1129.5807 0.114095 -379.641638 -379.634244 -379.633300 -379.673680 28.012 -1596.931339 -1605.624221 -1613.921145 -1494.164817 23965 gdb_23966 c1cn2c(c1C#N)CC2 3.46604 1.360630 0.989370 6.6091 80.89 -0.2270 0.0006 0.2276 1128.0097 0.115524 -379.695711 -379.688497 -379.687553 -379.727846 26.940 -1630.862633 -1639.668467 -1647.965391 -1528.154470 23966 gdb_23967 c1nc(c2n1CC2)C#N 3.58924 1.369680 1.004050 7.8927 76.59 -0.2422 -0.0112 0.2309 1100.8863 0.104105 -395.748473 -395.741522 -395.740578 -395.780254 25.671 -1515.367092 -1523.448780 -1531.152708 -1418.814164 23967 gdb_23968 C#Cc1cc([nH]c1)C#C 6.21332 0.898220 0.784770 2.2582 92.29 -0.2062 -0.0090 0.1972 1363.0758 0.100481 -362.392513 -362.384412 -362.383468 -362.424962 31.070 -1589.549950 -1596.911259 -1604.615187 -1494.032413 23968 gdb_23969 C#Cc1cc(c[nH]1)C#N 6.24879 0.899260 0.786130 5.8021 84.92 -0.2298 -0.0263 0.2035 1332.0759 0.090567 -378.499420 -378.491782 -378.490838 -378.531652 28.581 -1508.030884 -1514.793548 -1521.904480 -1418.754551 23969 gdb_23970 C#Cc1cc(oc1)C#C 6.54685 0.901950 0.792730 0.2721 87.57 -0.2216 -0.0304 0.1912 1339.0697 0.087812 -382.255848 -382.248006 -382.247062 -382.288176 29.631 -1516.062372 -1522.697652 -1529.808584 -1427.206470 23970 gdb_23971 C#Cc1cc(co1)C#N 6.59683 0.902440 0.793840 3.8197 80.61 -0.2450 -0.0498 0.1952 1308.7852 0.077727 -398.360359 -398.352933 -398.351988 -398.392494 27.310 -1433.039793 -1439.046937 -1445.564245 -1350.440156 23971 gdb_23972 C#Cc1cc([nH]c1)C#N 6.20138 0.900280 0.786150 3.9071 84.91 -0.2314 -0.0321 0.1994 1332.6539 0.090477 -378.496683 -378.489024 -378.488080 -378.528932 28.655 -1506.313392 -1513.062878 -1520.173810 -1417.047726 23972 gdb_23973 C#Cc1c[nH]c(n1)C#N 5.93458 0.949640 0.818650 5.3473 80.63 -0.2421 -0.0484 0.1937 1276.0306 0.078671 -394.547656 -394.540220 -394.539276 -394.579747 27.426 -1389.695237 -1395.695478 -1402.213414 -1306.707799 23973 gdb_23974 C#Cc1cc(oc1)C#N 6.52360 0.904080 0.794030 4.2601 80.21 -0.2492 -0.0546 0.1946 1309.4660 0.077687 -398.357365 -398.349934 -398.348989 -398.389503 27.334 -1431.161031 -1437.165037 -1443.682346 -1348.563277 23974 gdb_23975 C#Cc1coc(n1)C#N 6.22076 0.953060 0.826450 4.6532 75.89 -0.2612 -0.0725 0.1887 1253.8111 0.065879 -414.409029 -414.401780 -414.400836 -414.441034 26.233 -1314.976485 -1320.205517 -1326.130457 -1238.672646 23975 gdb_23976 C#Cc1c[nH]c(n1)C#C 5.92711 0.948040 0.817310 3.9772 87.59 -0.2177 -0.0233 0.1944 1305.0166 0.088882 -378.446192 -378.438356 -378.437412 -378.478469 29.669 -1474.629835 -1481.268252 -1488.379184 -1385.381740 23976 gdb_23977 C#Cc1[nH]cc(n1)C#N 5.96497 0.948860 0.818640 7.2047 80.24 -0.2462 -0.0412 0.2050 1275.3520 0.078825 -394.551123 -394.543716 -394.542772 -394.583198 27.304 -1391.870810 -1397.889249 -1404.407185 -1308.873332 23977 gdb_23978 C#Cc1coc(n1)C#C 6.22808 0.951370 0.825300 1.5470 82.76 -0.2357 -0.0459 0.1899 1281.8039 0.076234 -398.310765 -398.303149 -398.302204 -398.342949 28.335 -1401.919112 -1407.807029 -1414.324337 -1319.350223 23978 gdb_23979 C#Cc1nc(co1)C#N 6.27912 0.951600 0.826370 4.8953 75.83 -0.2650 -0.0655 0.1995 1252.8157 0.066029 -414.413207 -414.405983 -414.405039 -414.445206 26.108 -1317.598218 -1322.842938 -1328.767878 -1241.290613 23979 gdb_23980 c1c(c[nH]c1C#N)C#N 6.23922 0.900950 0.787270 3.8967 77.81 -0.2608 -0.0502 0.2106 1302.4141 0.080405 -394.601518 -394.594278 -394.593334 -394.633568 26.326 -1423.494126 -1429.617359 -1436.135295 -1340.480961 23980 gdb_23981 c1c(coc1C#N)C#N 6.57759 0.904100 0.794850 1.5123 73.45 -0.2787 -0.0746 0.2042 1280.0164 0.067466 -414.459614 -414.452563 -414.451619 -414.491570 25.152 -1346.719028 -1352.072307 -1357.997247 -1270.384440 23981 gdb_23982 c1c(nc(o1)C#N)C#N 6.28036 0.952630 0.827160 3.6590 69.10 -0.2971 -0.0931 0.2040 1225.7175 0.055568 -430.508904 -430.502020 -430.501076 -430.540729 24.125 -1229.044775 -1233.613668 -1238.945612 -1159.005358 23982 gdb_23983 C#Cc1cc2n(c1)CC2 6.45666 1.019980 0.890790 3.3225 89.24 -0.1976 0.0182 0.2158 1262.9822 0.125339 -363.586759 -363.579062 -363.578117 -363.619109 29.410 -1711.098444 -1720.490371 -1729.379663 -1602.147821 23983 gdb_23984 C#Cc1cn2c(n1)CC2 6.62003 1.051070 0.917650 4.4954 84.53 -0.2090 0.0064 0.2154 1220.0007 0.113783 -379.642877 -379.635370 -379.634426 -379.675164 28.198 -1597.708823 -1606.330796 -1614.627720 -1495.096041 23984 gdb_23985 c1c(cn2c1CC2)C#N 6.43911 1.023580 0.893210 7.1288 82.04 -0.2264 -0.0034 0.2230 1231.4312 0.115488 -379.695487 -379.688277 -379.687333 -379.727454 26.964 -1630.722071 -1639.530415 -1647.827339 -1527.908486 23985 gdb_23986 c1c(nc2n1CC2)C#N 6.61037 1.054280 0.919920 8.1079 77.40 -0.2418 -0.0167 0.2251 1189.6582 0.103807 -395.749413 -395.742375 -395.741431 -395.781290 25.849 -1515.956950 -1523.984045 -1531.687973 -1419.464264 23986 gdb_23987 C#Cc1ccc([nH]1)C#C 5.13991 0.959930 0.808860 1.1455 96.32 -0.2014 -0.0260 0.1754 1328.3231 0.100442 -362.394305 -362.386215 -362.385271 -362.426774 30.995 -1590.674447 -1598.042657 -1605.746585 -1495.169459 23987 gdb_23988 C#Cc1ccc([nH]1)C#N 5.18017 0.960550 0.810300 3.9250 88.21 -0.2283 -0.0474 0.1809 1298.6251 0.090454 -378.498302 -378.490662 -378.489718 -378.530564 28.565 -1507.329329 -1514.090738 -1521.201670 -1418.071821 23988 gdb_23989 C#Cc1ccc(o1)C#C 5.00398 0.998920 0.832690 0.9283 92.62 -0.2141 -0.0443 0.1697 1285.9276 0.087698 -382.257674 -382.249856 -382.248912 -382.289992 29.564 -1517.208203 -1523.858543 -1530.969475 -1428.346026 23989 gdb_23990 C#Cc1ccc(o1)C#N 5.04652 0.999230 0.834080 4.6561 84.55 -0.2422 -0.0670 0.1751 1257.3406 0.077588 -398.359196 -398.351794 -398.350850 -398.391320 27.253 -1432.310000 -1438.332204 -1444.850140 -1349.703461 23990 gdb_23991 C#Cc1cnc([nH]1)C#C 5.60067 0.959900 0.819460 3.1691 90.77 -0.2177 -0.0378 0.1799 1299.5287 0.089071 -378.448891 -378.441054 -378.440110 -378.481221 29.523 -1476.323482 -1482.961272 -1490.072204 -1387.108645 23991 gdb_23992 C#Cc1cnc([nH]1)C#N 5.61702 0.961680 0.821100 5.1968 83.22 -0.2444 -0.0610 0.1834 1270.2722 0.078857 -394.550200 -394.542770 -394.541826 -394.582330 27.282 -1391.291619 -1397.295626 -1403.813562 -1308.328655 23992 gdb_23993 C#Cc1cnc(o1)C#C 5.41736 0.999500 0.843820 1.2919 87.04 -0.2324 -0.0580 0.1744 1257.1461 0.076374 -398.313286 -398.305692 -398.304747 -398.345483 28.167 -1403.501062 -1409.402784 -1415.920093 -1320.940330 23993 gdb_23994 C#Cc1cnc(o1)C#N 5.44664 1.000360 0.845140 4.9309 79.61 -0.2599 -0.0828 0.1770 1229.4350 0.065995 -414.411594 -414.404366 -414.403421 -414.443611 26.086 -1316.586046 -1321.828256 -1327.752568 -1240.289736 23994 gdb_23995 C#Cc1[nH]c(cn1)C#N 5.63458 0.960730 0.820780 3.5919 82.82 -0.2466 -0.0597 0.1869 1270.1504 0.078961 -394.551374 -394.543954 -394.543010 -394.583515 27.198 -1392.028315 -1398.038596 -1404.556532 -1309.072253 23995 gdb_23996 C#Cc1ncc(o1)C#N 5.45738 0.999820 0.845010 3.2190 79.08 -0.2634 -0.0812 0.1822 1228.9859 0.066127 -414.413102 -414.405891 -414.404946 -414.445127 25.974 -1317.532329 -1322.785207 -1328.709519 -1241.241040 23996 gdb_23997 c1cc([nH]c1C#N)C#N 5.21956 0.960700 0.811360 1.6439 80.42 -0.2586 -0.0700 0.1887 1269.9293 0.080252 -394.599843 -394.592594 -394.591649 -394.631919 26.353 -1422.443049 -1428.560634 -1435.077942 -1339.446198 23997 gdb_23998 c1cc(oc1C#N)C#N 5.09476 0.998420 0.834820 4.0603 76.64 -0.2745 -0.0909 0.1836 1230.1235 0.067290 -414.457973 -414.450939 -414.449995 -414.489919 25.138 -1345.689285 -1351.053232 -1356.978172 -1269.348423 23998 gdb_23999 c1c(oc(n1)C#N)C#N 5.49179 0.999910 0.845890 2.1392 71.76 -0.2957 -0.1073 0.1883 1202.3718 0.055616 -430.508420 -430.501542 -430.500598 -430.540268 24.038 -1228.741061 -1233.313719 -1238.645663 -1158.716076 23999 gdb_24000 C#Cc1ccc2n1CC2 3.33679 1.425210 1.011490 2.3491 89.13 -0.1938 0.0065 0.2004 1131.8193 0.125414 -363.587992 -363.580306 -363.579362 -363.620435 29.285 -1711.872162 -1721.270992 -1730.160912 -1602.979898 24000 gdb_24001 C#Cc1cnc2n1CC2 3.51627 1.402660 1.015660 3.5366 83.70 -0.2111 -0.0047 0.2063 1112.8609 0.114064 -379.644952 -379.637466 -379.636522 -379.677303 28.008 -1599.010904 -1607.646055 -1615.942979 -1496.438283 24001 gdb_24002 C#Cc1ncc2n1CC2 3.44944 1.435090 1.026690 4.2914 84.37 -0.2108 -0.0082 0.2026 1104.1014 0.114187 -379.641319 -379.633950 -379.633006 -379.673318 27.874 -1596.731163 -1605.439733 -1613.736657 -1493.937659 24002 gdb_24003 c1cc(n2c1CC2)C#N 3.34638 1.430050 1.014830 5.2975 82.16 -0.2238 -0.0154 0.2084 1104.5674 0.115519 -379.694458 -379.687233 -379.686289 -379.726640 26.855 -1630.076364 -1638.875295 -1647.172219 -1527.397694 24003 gdb_24004 c1c(n2c(n1)CC2)C#N 3.52217 1.408360 1.019150 4.8031 76.96 -0.2431 -0.0279 0.2152 1085.4360 0.104031 -395.749673 -395.742615 -395.741670 -395.781798 25.680 -1516.120102 -1524.134647 -1531.837948 -1419.783038 24004 gdb_24005 c1c2n(c(n1)C#N)CC2 3.45646 1.441200 1.030450 6.5939 77.70 -0.2408 -0.0319 0.2088 1077.1551 0.104048 -395.745250 -395.738288 -395.737344 -395.777031 25.649 -1513.344630 -1521.419416 -1529.123344 -1416.791703 24005 gdb_24006 C#Cc1c[nH]cc1C#C 1.99232 1.860790 0.962150 3.2265 86.35 -0.2139 0.0024 0.2162 1142.6509 0.100456 -362.390485 -362.382389 -362.381445 -362.422939 31.200 -1588.277362 -1595.641808 -1603.345736 -1492.762962 24006 gdb_24007 C#Cc1c[nH]cc1C#N 1.99510 1.876590 0.967020 6.4388 80.23 -0.2324 -0.0186 0.2138 1116.3586 0.090596 -378.497205 -378.489580 -378.488636 -378.529445 28.661 -1506.640951 -1513.411773 -1520.522705 -1417.369639 24007 gdb_24008 C#Cc1cocc1C#C 1.98549 1.867790 0.962420 0.2382 80.81 -0.2302 -0.0161 0.2141 1126.6133 0.087907 -382.254135 -382.246302 -382.245358 -382.286502 29.711 -1514.987449 -1521.628376 -1528.739308 -1426.156020 24008 gdb_24009 C#Cc1cocc1C#N 1.98935 1.882600 0.967250 3.8657 75.01 -0.2510 -0.0383 0.2127 1100.5991 0.077862 -398.358351 -398.350939 -398.349994 -398.390529 27.349 -1431.779755 -1437.795684 -1444.312992 -1349.207101 24009 gdb_24010 c1c(c(c[nH]1)C#N)C#N 1.96441 1.911250 0.968730 8.8486 74.12 -0.2634 -0.0399 0.2235 1093.6099 0.080511 -394.601004 -394.593791 -394.592847 -394.633053 26.345 -1423.171587 -1429.311762 -1435.829698 -1340.157794 24010 gdb_24011 c1c(c(co1)C#N)C#N 1.95545 1.919210 0.968580 5.9008 69.17 -0.2826 -0.0583 0.2243 1078.5114 0.067641 -414.459534 -414.452498 -414.451554 -414.491533 25.172 -1346.668827 -1352.031519 -1357.956459 -1270.361223 24011 gdb_24012 C#CC1CC2=CC=CN12 4.12241 1.245170 1.030940 1.7058 82.92 -0.2013 0.0197 0.2209 1135.8986 0.125248 -363.575288 -363.567741 -363.566797 -363.607767 29.043 -1703.900288 -1713.386342 -1722.276262 -1595.030614 24012 gdb_24013 C#CC1CC2=CN=CN12 4.12017 1.255600 1.046730 3.8020 78.51 -0.2202 0.0098 0.2301 1106.1531 0.114143 -379.631517 -379.624220 -379.623276 -379.663681 27.631 -1590.580320 -1599.334071 -1607.630995 -1487.890355 24013 gdb_24014 C#CC1CC2=NC=CN12 4.27238 1.247610 1.042480 3.4726 78.02 -0.2210 0.0111 0.2321 1108.5616 0.113849 -379.632891 -379.625521 -379.624577 -379.665307 27.811 -1591.442518 -1600.150460 -1608.447384 -1488.910685 24014 gdb_24015 N#CC1CC2=CC=CN12 4.19261 1.245910 1.030510 3.0328 77.54 -0.2176 -0.0019 0.2158 1109.8316 0.114936 -379.679595 -379.672420 -379.671476 -379.711849 26.970 -1620.749698 -1629.580005 -1637.876929 -1518.116208 24015 gdb_24016 N#CC1CC2=CN=CN12 4.16431 1.259650 1.049700 3.3962 73.27 -0.2370 -0.0124 0.2246 1078.8710 0.103746 -395.734482 -395.727539 -395.726595 -395.766464 25.618 -1506.587613 -1514.674322 -1522.378250 -1410.160815 24016 gdb_24017 N#CC1CC2=NC=CN12 4.36106 1.246830 1.040050 2.5445 72.75 -0.2381 -0.0108 0.2273 1083.5661 0.103468 -395.735938 -395.728939 -395.727994 -395.768075 25.785 -1507.501266 -1515.552834 -1523.256135 -1411.171732 24017 gdb_24018 C#CC1CN2C=CC=C12 4.13509 1.215810 1.026630 1.7411 82.97 -0.2040 0.0351 0.2391 1146.3668 0.125337 -363.575026 -363.567409 -363.566465 -363.607687 29.045 -1703.735881 -1713.178009 -1722.067929 -1594.980413 24018 gdb_24019 C#CC1CN2C=CN=C12 4.19931 1.243750 1.047910 3.6005 78.20 -0.2233 0.0262 0.2495 1112.1969 0.113993 -379.632036 -379.624619 -379.623675 -379.664493 27.777 -1590.905997 -1599.584447 -1607.881371 -1488.399892 24019 gdb_24020 C#CC1CN2C=NC=C12 4.23589 1.214460 1.030500 3.6679 78.41 -0.2233 0.0263 0.2496 1122.3434 0.114279 -379.631027 -379.623705 -379.622761 -379.663199 27.608 -1590.272841 -1599.010904 -1607.307828 -1487.587896 24020 gdb_24021 N#CC1CN2C=CC=C12 4.18297 1.219020 1.030180 3.9142 77.64 -0.2203 0.0140 0.2342 1117.9890 0.115138 -379.681461 -379.674231 -379.673286 -379.713911 26.884 -1621.920630 -1630.716423 -1639.012720 -1519.410132 24021 gdb_24022 N#CC1CN2C=CN=C12 4.26364 1.244480 1.050450 5.2336 72.93 -0.2397 0.0043 0.2440 1085.0731 0.103726 -395.736996 -395.729965 -395.729021 -395.769199 25.668 -1508.165171 -1516.196658 -1523.900586 -1411.877052 24022 gdb_24023 N#CC1CN2C=NC=C12 4.27199 1.219300 1.034740 4.1400 73.17 -0.2403 0.0050 0.2452 1093.6926 0.103994 -395.736288 -395.729338 -395.728394 -395.768269 25.507 -1507.720894 -1515.803210 -1523.507138 -1411.293469 24023 gdb_24024 C#CCc1ccccc1 4.31709 1.041740 0.852760 0.4424 87.37 -0.2409 -0.0020 0.2389 1313.8933 0.137065 -347.589789 -347.581839 -347.580895 -347.623503 30.415 -1861.603967 -1871.726315 -1881.209231 -1747.131893 24024 gdb_24025 C#CCc1ccncc1 4.54156 1.040950 0.851230 2.2913 82.60 -0.2522 -0.0228 0.2294 1288.8435 0.125501 -363.637868 -363.630043 -363.629099 -363.671713 29.284 -1743.169801 -1752.481407 -1761.371327 -1635.157305 24025 gdb_24026 C#CCc1cccnc1 4.43540 1.047650 0.866570 1.8300 82.83 -0.2520 -0.0233 0.2287 1280.2673 0.125611 -363.637215 -363.629421 -363.628477 -363.670659 29.256 -1742.760038 -1752.091097 -1760.981017 -1634.495910 24026 gdb_24027 C#CCc1cnccn1 4.51893 1.089510 0.882560 0.5179 79.21 -0.2463 -0.0516 0.1947 1240.8333 0.113540 -379.684188 -379.676497 -379.675552 -379.717609 28.418 -1623.631847 -1632.138359 -1640.434655 -1521.730660 24027 gdb_24028 C#CCc1cncnc1 4.52337 1.067890 0.878150 2.3954 78.03 -0.2511 -0.0423 0.2088 1246.5602 0.113857 -379.686728 -379.679004 -379.678060 -379.720436 28.308 -1625.225720 -1633.711524 -1642.008448 -1523.504628 24028 gdb_24029 C#CCc1ccccn1 4.47698 1.069210 0.867620 1.6191 83.13 -0.2524 -0.0250 0.2274 1275.3438 0.125442 -363.640972 -363.633186 -363.632241 -363.674308 29.368 -1745.117589 -1754.453668 -1763.342961 -1636.785690 24029 gdb_24030 C#CCc1ncccn1 4.00401 1.092190 1.001270 2.2491 78.58 -0.2522 -0.0428 0.2093 1195.1300 0.113735 -379.690072 -379.682360 -379.681416 -379.723647 28.376 -1627.324110 -1635.817444 -1644.114368 -1525.519560 24030 gdb_24031 C#CCc1cnccn1 4.51889 1.089540 0.882570 0.5178 79.21 -0.2463 -0.0516 0.1947 1240.8150 0.113541 -379.684188 -379.676496 -379.675552 -379.717610 28.417 -1623.631847 -1632.137731 -1640.434655 -1521.731288 24031 gdb_24032 C#CCc1ccncn1 4.66462 1.068150 0.873730 1.9587 78.04 -0.2534 -0.0412 0.2121 1247.1228 0.113769 -379.691876 -379.684203 -379.683258 -379.725024 28.346 -1628.456136 -1636.973943 -1645.270240 -1526.383640 24032 gdb_24033 C#CCc1ncncn1 4.15076 1.094420 1.013160 0.3824 73.40 -0.2681 -0.0547 0.2134 1164.9949 0.102142 -395.743162 -395.735533 -395.734589 -395.776783 27.357 -1512.034391 -1519.690629 -1527.394557 -1416.636080 24033 gdb_24034 c1ccc(cc1)CC#N 4.32278 1.046870 0.860150 3.8719 82.12 -0.2572 -0.0155 0.2416 1279.9184 0.126888 -363.697940 -363.690373 -363.689428 -363.731488 28.270 -1780.865522 -1790.339025 -1799.228318 -1672.666655 24034 gdb_24035 c1cnccc1CC#N 4.56653 1.047280 0.856370 3.1802 77.39 -0.2640 -0.0375 0.2265 1255.4439 0.115249 -379.744704 -379.737253 -379.736308 -379.778310 27.194 -1661.606181 -1670.263296 -1678.559592 -1559.821084 24035 gdb_24036 c1cc(cnc1)CC#N 4.43836 1.051840 0.874020 2.1125 77.71 -0.2655 -0.0374 0.2281 1247.1786 0.115351 -379.744464 -379.737035 -379.736091 -379.777842 27.159 -1661.455579 -1670.126499 -1678.423423 -1559.527410 24036 gdb_24037 c1cnc(cn1)CC#N 4.55258 1.094060 0.886860 3.7469 73.97 -0.2620 -0.0658 0.1962 1209.3630 0.103237 -395.790818 -395.783486 -395.782542 -395.824113 26.346 -1541.938960 -1549.781568 -1557.485496 -1446.336081 24037 gdb_24038 c1c(cncn1)CC#N 4.12775 1.039160 0.949500 3.3588 73.18 -0.2660 -0.0581 0.2079 1202.7068 0.103585 -395.792363 -395.784971 -395.784027 -395.827734 26.202 -1542.908462 -1550.713418 -1558.417346 -1448.608292 24038 gdb_24039 c1ccnc(c1)CC#N 4.49982 1.075990 0.872980 3.4707 77.81 -0.2693 -0.0388 0.2305 1241.9430 0.115196 -379.748948 -379.741527 -379.740583 -379.782159 27.264 -1664.269330 -1672.945269 -1681.242193 -1562.236366 24039 gdb_24040 c1cnc(nc1)CC#N 4.08094 1.091200 0.995320 5.1811 73.40 -0.2674 -0.0567 0.2107 1171.0222 0.103530 -395.797968 -395.790635 -395.789691 -395.831937 26.214 -1546.425649 -1554.267629 -1561.971557 -1451.245712 24040 gdb_24041 c1cnc(cn1)CC#N 4.55256 1.094060 0.886860 3.7468 73.97 -0.2620 -0.0658 0.1962 1209.3615 0.103237 -395.790818 -395.783486 -395.782542 -395.824113 26.346 -1541.938960 -1549.781568 -1557.485496 -1446.336081 24041 gdb_24042 c1cncnc1CC#N 4.68930 1.074730 0.879030 1.5116 72.85 -0.2675 -0.0559 0.2116 1214.0978 0.103459 -395.798477 -395.791161 -395.790217 -395.831468 26.287 -1546.745052 -1554.597699 -1562.301627 -1450.951410 24042 gdb_24043 c1ncnc(n1)CC#N 4.24900 1.090220 1.003460 3.6401 68.27 -0.2900 -0.0706 0.2194 1143.6412 0.091834 -411.849438 -411.842165 -411.841221 -411.884074 25.253 -1430.119366 -1437.109817 -1444.220749 -1341.735351 24043 gdb_24044 C#CCN=c1[nH]cco1 4.05922 1.031860 0.928770 3.7548 74.49 -0.1963 0.0248 0.2211 1250.7173 0.111703 -416.780688 -416.772149 -416.771205 -416.814918 30.893 -1547.510613 -1555.484369 -1563.781293 -1445.861057 24044 gdb_24045 C#CCN=c1occo1 4.12838 1.044460 0.940260 3.5702 69.92 -0.2253 0.0097 0.2350 1223.5562 0.099673 -436.649749 -436.641729 -436.640785 -436.683530 29.001 -1477.616150 -1485.027031 -1492.730959 -1382.422407 24045 gdb_24046 c1c[nH]c(=NCC#N)[nH]1 3.72227 1.192620 0.953640 3.9557 73.43 -0.1880 0.0323 0.2203 1172.8610 0.114122 -413.021242 -413.013030 -413.012086 -413.054552 29.921 -1537.585303 -1545.763627 -1554.060551 -1434.998249 24046 gdb_24047 c1coc(=NCC#N)[nH]1 4.02299 1.069550 0.947000 6.0288 69.55 -0.2119 0.0127 0.2246 1201.4223 0.101657 -432.890527 -432.882480 -432.881536 -432.924292 28.589 -1467.831402 -1475.224713 -1482.928641 -1372.267429 24047 gdb_24048 c1coc(=NCC#N)o1 4.06718 1.093720 0.961410 5.1464 65.01 -0.2412 -0.0023 0.2389 1169.9317 0.089471 -452.758068 -452.750460 -452.749516 -452.791486 26.817 -1396.983126 -1403.763361 -1410.874293 -1307.938972 24048 gdb_24049 C#CCCc1ccc[nH]1 6.43867 0.720390 0.681120 1.5471 86.09 -0.2004 0.0372 0.2376 1624.2371 0.148095 -364.818948 -364.810151 -364.809207 -364.853381 32.750 -1856.456511 -1866.935284 -1877.011196 -1735.442028 24049 gdb_24050 C#CCCc1ccco1 6.63232 0.738460 0.693010 0.8291 81.97 -0.2188 0.0146 0.2334 1582.0518 0.135572 -384.689154 -384.680635 -384.679690 -384.723351 31.318 -1787.280546 -1797.045214 -1806.527502 -1672.855535 24050 gdb_24051 C#CCCc1cnc[nH]1 6.76247 0.717170 0.679780 3.2334 81.38 -0.2209 0.0246 0.2455 1600.8429 0.136873 -380.877891 -380.869320 -380.868376 -380.912194 31.292 -1744.839603 -1754.571012 -1764.053928 -1630.120917 24051 gdb_24052 C#CCCc1cnco1 6.95405 0.733760 0.691820 1.3549 77.39 -0.2416 -0.0014 0.2402 1559.8773 0.124353 -400.749321 -400.740994 -400.740050 -400.783401 29.971 -1676.431709 -1685.427678 -1694.317598 -1568.310653 24052 gdb_24053 C#CCCc1[nH]ccn1 6.98095 0.740530 0.679520 3.4537 81.10 -0.2204 0.0289 0.2493 1588.8105 0.136665 -380.881032 -380.872395 -380.871450 -380.916041 31.419 -1746.810608 -1756.500602 -1765.982891 -1632.534945 24053 gdb_24054 C#CCCc1ncco1 7.17316 0.748050 0.683040 1.5023 76.68 -0.2424 0.0025 0.2449 1562.5268 0.124060 -400.751465 -400.743064 -400.742120 -400.785939 30.135 -1677.777088 -1686.726622 -1695.616542 -1569.903271 24054 gdb_24055 C#CCNc1ccc[nH]1 3.61616 1.054050 0.890350 1.3024 80.13 -0.1933 0.0380 0.2313 1297.2425 0.136846 -380.855307 -380.846712 -380.845767 -380.889832 32.106 -1730.667939 -1740.384289 -1749.866577 -1616.088561 24055 gdb_24056 C#CCNc1ccco1 3.56894 1.013810 0.981920 1.0698 77.29 -0.1877 0.0274 0.2151 1257.6151 0.124328 -400.727069 -400.718722 -400.717778 -400.761301 30.916 -1662.468379 -1671.451798 -1680.341718 -1554.442704 24056 gdb_24057 C#CCNc1cnco1 3.64689 1.020400 0.979150 2.5740 72.96 -0.2068 0.0125 0.2193 1232.7779 0.113100 -416.786856 -416.778712 -416.777768 -416.820979 29.533 -1551.381088 -1559.602711 -1567.899635 -1449.664389 24057 gdb_24058 C#CCNc1ncco1 4.12892 0.957230 0.924480 1.5519 72.99 -0.2067 0.0230 0.2298 1283.2071 0.113086 -416.795388 -416.787236 -416.786292 -416.829295 29.737 -1556.734995 -1564.951598 -1573.248522 -1454.882754 24058 gdb_24059 C#CCOc1ccc[nH]1 3.95220 1.040660 0.902600 1.1095 76.39 -0.1833 0.0261 0.2094 1274.2048 0.124095 -400.730217 -400.721812 -400.720868 -400.764042 31.348 -1664.443777 -1673.390800 -1682.280720 -1556.162707 24059 gdb_24060 C#CCOc1ccco1 7.26700 0.806870 0.738180 1.0185 75.20 -0.2056 0.0177 0.2232 1461.0603 0.111168 -420.599572 -420.591225 -420.590281 -420.634363 29.928 -1594.733802 -1602.828668 -1611.125592 -1493.796470 24060 gdb_24061 C#CCOc1cnc[nH]1 3.96509 1.058480 0.914920 3.0551 72.10 -0.2027 0.0187 0.2214 1240.0514 0.112932 -416.788050 -416.779909 -416.778965 -416.821690 29.796 -1552.130334 -1560.353839 -1568.650763 -1450.110548 24061 gdb_24062 C#CCOc1cnco1 7.59772 0.797860 0.738770 2.5075 70.95 -0.2303 0.0011 0.2314 1440.6982 0.099948 -436.658016 -436.649903 -436.648959 -436.692369 28.533 -1482.803767 -1490.156290 -1497.860218 -1387.968959 24062 gdb_24063 C#CCOc1[nH]ccn1 7.42482 0.809950 0.733600 2.1249 74.15 -0.2066 0.0253 0.2319 1459.8880 0.112684 -416.798943 -416.790665 -416.789721 -416.832757 30.029 -1558.965789 -1567.103326 -1575.400250 -1457.055190 24063 gdb_24064 C#CCOc1ncco1 7.56408 0.820620 0.743720 0.1936 70.24 -0.2279 0.0165 0.2443 1428.8568 0.100364 -436.667923 -436.659961 -436.659017 -436.701512 28.455 -1489.020499 -1496.467775 -1504.171703 -1393.706274 24064 gdb_24065 c1cc([nH]c1)CCC#N 6.41367 0.719050 0.680740 3.7647 80.82 -0.2127 0.0219 0.2346 1590.8871 0.137837 -380.927444 -380.919003 -380.918059 -380.961829 30.638 -1775.934556 -1785.747542 -1795.230458 -1661.267327 24065 gdb_24066 c1cc(oc1)CCC#N 6.63246 0.738630 0.692510 4.2356 76.65 -0.2315 0.0014 0.2328 1547.6739 0.125376 -400.797414 -400.789279 -400.788335 -400.831415 29.179 -1706.610499 -1715.726950 -1724.616870 -1598.439871 24066 gdb_24067 c1c([nH]cn1)CCC#N 6.73492 0.715580 0.679390 3.1069 76.13 -0.2339 0.0103 0.2442 1567.8308 0.126660 -396.985533 -396.977348 -396.976404 -397.019591 29.181 -1663.781755 -1672.866203 -1681.756123 -1555.286704 24067 gdb_24068 c1c(ocn1)CCC#N 6.95799 0.733420 0.690980 2.2994 72.11 -0.2556 -0.0144 0.2412 1526.2356 0.114113 -416.856752 -416.848799 -416.847855 -416.890652 27.867 -1595.241457 -1603.582934 -1611.879858 -1493.384824 24068 gdb_24069 c1cnc([nH]1)CCC#N 7.02937 0.743700 0.678360 5.3317 75.65 -0.2319 0.0161 0.2480 1551.8743 0.126420 -396.990037 -396.981754 -396.980810 -397.025308 29.291 -1666.608056 -1675.631008 -1684.520928 -1558.874173 24069 gdb_24070 c1coc(n1)CCC#N 7.19516 0.748100 0.683300 4.4974 71.48 -0.2544 -0.0099 0.2444 1527.1305 0.113855 -416.859510 -416.851497 -416.850553 -416.893723 28.004 -1596.972127 -1605.275954 -1613.572878 -1495.311904 24070 gdb_24071 c1cc([nH]c1)NCC#N 6.72490 0.749530 0.704140 3.2412 76.95 -0.2130 0.0163 0.2293 1528.5362 0.126355 -396.961736 -396.953419 -396.952474 -396.996176 30.019 -1648.848923 -1657.850540 -1666.739833 -1540.593581 24071 gdb_24072 c1cc(oc1)NCC#N 7.11230 0.778050 0.714980 3.5175 74.10 -0.2025 0.0107 0.2132 1481.6733 0.113666 -416.832225 -416.824099 -416.823155 -416.866420 28.999 -1579.850544 -1588.083462 -1596.380386 -1478.179026 24072 gdb_24073 c1c([nH]cn1)NCC#N 7.03818 0.745970 0.704590 1.9893 72.37 -0.2318 0.0076 0.2395 1504.5017 0.115098 -413.019121 -413.011015 -413.010071 -413.053425 28.624 -1536.254356 -1544.499197 -1552.796121 -1434.291046 24073 gdb_24074 c1c(ocn1)NCC#N 7.45397 0.771330 0.714320 1.8795 69.80 -0.2229 -0.0030 0.2199 1460.4931 0.102422 -432.890957 -432.883043 -432.882099 -432.924980 27.631 -1468.101231 -1475.578001 -1483.281929 -1372.699155 24074 gdb_24075 c1cnc([nH]1)NCC#N 7.26218 0.781190 0.710020 4.4201 73.04 -0.2092 0.0171 0.2263 1479.8189 0.114892 -413.028455 -413.020317 -413.019373 -413.062252 29.149 -1542.111525 -1550.336286 -1558.633210 -1439.830068 24075 gdb_24076 c1coc(n1)NCC#N 7.29852 0.788090 0.719740 3.5099 69.27 -0.2229 0.0090 0.2319 1452.1461 0.102402 -432.900911 -432.892999 -432.892055 -432.934755 27.870 -1474.347456 -1481.825480 -1489.529408 -1378.833056 24076 gdb_24077 c1cc([nH]c1)OCC#N 3.99820 1.044440 0.907400 3.8867 71.64 -0.1984 0.0041 0.2025 1244.2598 0.113767 -416.835082 -416.827037 -416.826093 -416.868772 29.303 -1581.643337 -1589.927083 -1598.224007 -1479.654927 24077 gdb_24078 c1cc(oc1)OCC#N 7.28190 0.805260 0.738570 4.0892 69.80 -0.2224 -0.0039 0.2185 1429.3805 0.100864 -436.703563 -436.695600 -436.694655 -436.738052 27.840 -1511.384919 -1518.831569 -1526.534869 -1416.635453 24078 gdb_24079 c1c([nH]cn1)OCC#N 4.03697 1.054320 0.917460 4.9818 67.41 -0.2190 -0.0041 0.2149 1214.4967 0.102560 -432.891763 -432.883974 -432.883030 -432.925287 27.784 -1468.607003 -1476.162212 -1483.866140 -1372.891801 24079 gdb_24080 c1c(ocn1)OCC#N 7.62437 0.796770 0.738520 2.9105 65.56 -0.2473 -0.0169 0.2304 1409.2618 0.089596 -452.760939 -452.753194 -452.752250 -452.795097 26.487 -1398.784704 -1405.478970 -1412.589902 -1310.204907 24080 gdb_24081 c1cnc([nH]1)OCC#N 7.45345 0.810900 0.734670 4.0091 68.88 -0.2218 0.0023 0.2241 1425.6261 0.102397 -432.903648 -432.895757 -432.894813 -432.937298 27.918 -1476.064948 -1483.556150 -1491.260078 -1380.428811 24081 gdb_24082 c1coc(n1)OCC#N 7.60649 0.820710 0.744220 3.9249 64.96 -0.2438 -0.0072 0.2366 1396.0337 0.090020 -452.771200 -452.763614 -452.762670 -452.804598 26.397 -1405.223574 -1412.017614 -1419.128546 -1316.166870 24082 gdb_24083 C#CCCc1cc[nH]c1 6.50731 0.706190 0.667570 2.6411 85.24 -0.2054 0.0441 0.2495 1645.4202 0.148069 -364.817645 -364.808825 -364.807881 -364.852140 32.856 -1855.638867 -1866.103207 -1876.179119 -1734.663289 24083 gdb_24084 C#CCCc1c[nH]cn1 6.78912 0.727310 0.682780 4.1094 81.18 -0.2228 0.0299 0.2527 1593.4766 0.136791 -380.880027 -380.871469 -380.870524 -380.914238 31.441 -1746.179962 -1755.919529 -1765.401818 -1631.403546 24084 gdb_24085 C#CCCc1ccoc1 6.69725 0.703810 0.665420 0.3754 80.62 -0.2246 0.0171 0.2418 1626.7855 0.135634 -384.684919 -384.676387 -384.675443 -384.719191 31.338 -1784.623046 -1794.379556 -1803.862472 -1670.245098 24085 gdb_24086 C#CCCc1cocn1 6.95769 0.723700 0.681370 1.5398 76.58 -0.2446 0.0003 0.2449 1575.4287 0.124327 -400.748457 -400.740139 -400.739195 -400.782499 30.055 -1675.889541 -1684.891158 -1693.781078 -1567.744640 24086 gdb_24087 C#CCNc1cc[nH]c1 3.62944 1.029320 0.900440 1.3470 80.09 -0.1773 0.0472 0.2245 1300.0953 0.136665 -380.853270 -380.844627 -380.843683 -380.887151 32.680 -1729.389704 -1739.075933 -1748.558849 -1614.406209 24087 gdb_24088 C#CCNc1c[nH]cn1 3.63588 1.041420 0.936060 2.7433 75.94 -0.1856 0.0367 0.2223 1259.2610 0.125436 -396.919069 -396.910670 -396.909726 -396.952947 31.201 -1622.074997 -1631.025158 -1639.915078 -1513.466994 24088 gdb_24089 C#CCNc1ccoc1 3.66929 1.031770 0.903060 1.4244 75.72 -0.1961 0.0273 0.2235 1279.7669 0.124347 -400.721547 -400.713255 -400.712310 -400.755208 31.012 -1659.003274 -1668.021206 -1676.910498 -1550.619292 24089 gdb_24090 C#CCNc1cocn1 3.71709 1.040680 0.929020 1.2715 71.60 -0.2054 0.0100 0.2154 1244.1769 0.113025 -416.788126 -416.779994 -416.779050 -416.821842 29.738 -1552.178024 -1560.407178 -1568.704102 -1450.205929 24090 gdb_24091 C#CCOc1cc[nH]c1 7.22599 0.775470 0.703400 2.7027 78.33 -0.1956 0.0326 0.2282 1523.5260 0.123794 -400.727328 -400.718817 -400.717873 -400.761016 31.564 -1662.630904 -1671.511411 -1680.401331 -1554.263864 24091 gdb_24092 C#CCOc1c[nH]cn1 7.52352 0.796950 0.723830 3.0844 74.61 -0.2014 0.0263 0.2278 1472.3335 0.112615 -416.794056 -416.785768 -416.784824 -416.827978 30.034 -1555.899153 -1564.030414 -1572.327338 -1454.056325 24092 gdb_24093 C#CCOc1ccoc1 7.39248 0.774180 0.703880 0.6790 73.95 -0.2154 0.0200 0.2354 1503.0448 0.111534 -420.594664 -420.586529 -420.585584 -420.628113 29.840 -1591.653988 -1599.881886 -1608.178183 -1489.874538 24093 gdb_24094 C#CCOc1cocn1 7.71708 0.792890 0.722230 0.4192 70.29 -0.2223 -0.0027 0.2196 1454.7797 0.100108 -436.660776 -436.652706 -436.651762 -436.694742 28.622 -1484.535692 -1491.915198 -1499.619126 -1389.458038 24094 gdb_24095 c1c[nH]cc1CCC#N 6.49766 0.705500 0.667000 5.9980 79.93 -0.2170 0.0324 0.2495 1611.1128 0.137936 -380.927111 -380.918692 -380.917748 -380.961381 30.666 -1775.725596 -1785.552387 -1795.035303 -1660.986203 24095 gdb_24096 c1c(nc[nH]1)CCC#N 6.82077 0.728770 0.681660 7.2667 75.87 -0.2356 0.0188 0.2545 1557.8934 0.126662 -396.989645 -396.981493 -396.980549 -397.023614 29.239 -1666.362072 -1675.467228 -1684.357148 -1557.811173 24096 gdb_24097 c1cocc1CCC#N 6.68931 0.702790 0.664690 3.6452 75.37 -0.2367 0.0056 0.2423 1593.0183 0.125443 -400.793352 -400.785202 -400.784258 -400.827431 29.204 -1704.061558 -1713.168596 -1722.058516 -1595.939875 24097 gdb_24098 c1c(nco1)CCC#N 6.98146 0.724480 0.680300 4.5567 71.33 -0.2587 -0.0112 0.2476 1540.4801 0.114133 -416.856960 -416.849031 -416.848087 -416.890790 27.911 -1595.371979 -1603.728516 -1612.025440 -1493.471420 24098 gdb_24099 c1c[nH]cc1NCC#N 7.08618 0.747070 0.679780 5.2041 77.06 -0.1946 0.0224 0.2170 1546.4077 0.126176 -396.960417 -396.952075 -396.951131 -396.994116 30.588 -1648.021239 -1657.007168 -1665.897088 -1539.300912 24099 gdb_24100 c1c(nc[nH]1)NCC#N 7.30982 0.758960 0.692840 6.2318 73.04 -0.2034 0.0199 0.2233 1506.2065 0.114933 -413.025284 -413.017186 -413.016242 -413.058948 29.109 -1540.121694 -1548.371555 -1556.668479 -1437.756778 24100 gdb_24101 c1cocc1NCC#N 7.25750 0.745280 0.679650 2.8713 72.62 -0.2138 0.0127 0.2265 1526.8064 0.113822 -416.827643 -416.819641 -416.818697 -416.861122 28.986 -1576.975298 -1585.286027 -1593.582951 -1474.854483 24101 gdb_24102 c1c(nco1)NCC#N 7.50241 0.755940 0.691350 3.5485 68.61 -0.2235 -0.0044 0.2191 1488.8052 0.102453 -432.893168 -432.885320 -432.884376 -432.926695 27.731 -1469.488654 -1477.006839 -1484.710767 -1373.775333 24102 gdb_24103 c1c[nH]cc1OCC#N 7.24619 0.774440 0.702760 5.9763 73.06 -0.2110 0.0094 0.2205 1491.6200 0.113516 -416.832792 -416.824665 -416.823721 -416.866339 29.439 -1580.206341 -1588.438632 -1596.735556 -1478.128197 24103 gdb_24104 c1c(nc[nH]1)OCC#N 7.54820 0.797730 0.724720 6.5830 69.30 -0.2174 0.0130 0.2304 1437.9602 0.102378 -432.900215 -432.892326 -432.891381 -432.933957 27.872 -1473.910709 -1481.403167 -1489.106467 -1378.332304 24104 gdb_24105 c1cocc1OCC#N 7.41461 0.773100 0.703210 3.4006 68.71 -0.2310 -0.0015 0.2295 1471.3411 0.101196 -436.698888 -436.691112 -436.690167 -436.732214 27.776 -1508.451315 -1516.015308 -1523.718609 -1412.972055 24105 gdb_24106 c1c(nco1)OCC#N 7.74653 0.793130 0.722710 4.1048 65.03 -0.2390 -0.0164 0.2226 1421.2974 0.089802 -452.765480 -452.757787 -452.756843 -452.799289 26.527 -1401.634223 -1408.361119 -1415.472051 -1312.835424 24106 gdb_24107 C#CCCn1cccc1 6.40776 0.749110 0.710170 1.3173 85.26 -0.2057 0.0323 0.2380 1570.9928 0.148041 -364.811843 -364.803187 -364.802243 -364.846162 32.164 -1851.998060 -1862.565311 -1872.641223 -1730.912040 24107 gdb_24108 C#CCCn1ccnc1 6.74419 0.744990 0.707440 3.3723 80.42 -0.2258 0.0213 0.2471 1550.4833 0.136858 -380.870935 -380.862487 -380.861542 -380.905134 30.747 -1740.474650 -1750.283243 -1759.765532 -1625.690704 24108 gdb_24109 c1ccn(c1)CCC#N 6.36776 0.749570 0.710850 2.2625 80.06 -0.2174 0.0144 0.2318 1536.2577 0.137761 -380.918889 -380.910603 -380.909658 -380.953015 30.093 -1770.566217 -1780.476466 -1789.958755 -1655.736462 24109 gdb_24110 c1cn(cn1)CCC#N 6.71641 0.744650 0.707400 1.1626 75.27 -0.2378 0.0045 0.2422 1517.0002 0.126521 -396.977098 -396.969008 -396.968064 -397.011124 28.714 -1658.488717 -1667.632778 -1676.522698 -1549.973585 24110 gdb_24111 c1cc([nH]c1)CC2CC2 4.57657 0.881750 0.836020 1.8567 86.02 -0.1938 0.0483 0.2421 1447.4614 0.173046 -366.037535 -366.029134 -366.028190 -366.071703 32.134 -1993.279201 -2005.783573 -2017.045477 -1858.727466 24111 gdb_24112 c1cc(oc1)CC2CC2 4.75468 0.943860 0.840270 0.4476 82.30 -0.2122 0.0225 0.2347 1393.9094 0.160506 -385.908200 -385.900082 -385.899138 -385.942105 30.696 -1924.391263 -1936.184667 -1946.853575 -1796.412057 24112 gdb_24113 c1c([nH]cn1)CC2CC2 4.71466 0.878420 0.841120 3.7777 81.45 -0.2142 0.0345 0.2487 1420.7701 0.161833 -382.097012 -382.088843 -382.087898 -382.131039 30.670 -1881.997382 -1893.758156 -1904.426437 -1753.734543 24113 gdb_24114 c1c(ocn1)CC2CC2 4.93640 0.937930 0.838660 2.0797 77.83 -0.2353 0.0063 0.2416 1371.9922 0.149322 -401.968924 -401.961005 -401.960061 -402.002647 29.347 -1813.891948 -1824.921046 -1834.996958 -1692.175910 24114 gdb_24115 c1cnc([nH]1)CC2CC2 4.62277 0.920970 0.866190 3.3749 81.60 -0.2139 0.0358 0.2497 1388.6067 0.161662 -382.099569 -382.091358 -382.090414 -382.133990 30.796 -1883.601923 -1895.336341 -1906.005249 -1755.586322 24115 gdb_24116 c1coc(n1)CC2CC2 4.80202 0.963800 0.864720 1.3943 77.67 -0.2357 0.0079 0.2436 1350.1095 0.149184 -401.970690 -401.962727 -401.961783 -402.004779 29.459 -1815.000129 -1826.001617 -1836.077529 -1693.513759 24116 gdb_24117 C(C1CN1)C1=CC=CO1 4.68362 0.915080 0.878750 1.7314 78.62 -0.2177 0.0178 0.2354 1363.6008 0.149323 -401.947699 -401.939741 -401.938796 -401.981523 29.676 -1800.573070 -1811.577695 -1821.652979 -1678.920410 24117 gdb_24118 C(C1CN1)C1=CN=CN1 5.14083 0.954870 0.833770 3.4613 77.91 -0.2168 0.0305 0.2473 1351.8873 0.151165 -398.138367 -398.130570 -398.129626 -398.171432 29.345 -1759.343846 -1770.448873 -1780.524785 -1636.854716 24118 gdb_24119 C(C1CN1)C1=CN=CO1 4.84102 0.910690 0.880240 2.5029 74.18 -0.2408 0.0014 0.2422 1340.2572 0.138129 -418.007972 -418.000218 -417.999274 -418.041602 28.332 -1689.790748 -1700.034205 -1709.517121 -1574.393726 24119 gdb_24120 C(C1CN1)C1=NC=CN1 5.06872 0.982890 0.853430 2.3395 77.84 -0.2160 0.0328 0.2488 1332.1660 0.151067 -398.141458 -398.133670 -398.132725 -398.174446 29.451 -1761.283476 -1772.394150 -1782.469435 -1638.746029 24120 gdb_24121 C(C1CN1)C1=NC=CO1 4.69246 0.961600 0.912430 1.7148 74.13 -0.2410 0.0028 0.2439 1303.2533 0.138026 -418.010443 -418.002642 -418.001698 -418.044558 28.414 -1691.341323 -1701.555287 -1711.038203 -1576.248642 24121 gdb_24122 C(C1CO1)C1=CC=CN1 4.83744 0.994520 0.862580 2.0414 79.29 -0.1950 0.0456 0.2406 1326.8341 0.149518 -401.964421 -401.956502 -401.955557 -401.997537 30.066 -1811.066275 -1822.095373 -1832.170658 -1688.969339 24122 gdb_24123 C(C1CO1)C1=CC=CO1 4.84472 0.907400 0.863160 1.4428 75.32 -0.2162 0.0185 0.2347 1358.1556 0.136452 -421.830032 -421.822133 -421.821189 -421.864018 28.973 -1739.006907 -1749.160002 -1758.642918 -1624.193467 24123 gdb_24124 C(C1CO1)C1=CN=CN1 4.99841 0.994570 0.867060 4.0614 74.61 -0.2157 0.0324 0.2482 1298.0526 0.138330 -418.023725 -418.016033 -418.015089 -418.056694 28.611 -1699.675897 -1709.958260 -1719.441176 -1583.864091 24124 gdb_24125 C(C1CO1)C1=CN=CO1 5.00190 0.904730 0.867970 3.1466 70.85 -0.2391 0.0022 0.2413 1332.0337 0.125204 -437.890182 -437.882465 -437.881520 -437.924045 27.647 -1628.147402 -1637.525524 -1646.414816 -1519.634153 24125 gdb_24126 C(C1CO1)C1=NC=CN1 4.95992 1.019350 0.882250 2.8036 74.57 -0.2143 0.0328 0.2470 1284.0276 0.138200 -418.026331 -418.018630 -418.017685 -418.059329 28.727 -1701.311186 -1711.587901 -1721.070189 -1585.517578 24126 gdb_24127 C(C1CO1)C1=NC=CO1 4.96035 0.929880 0.894600 2.4516 70.74 -0.2398 0.0040 0.2438 1310.4062 0.125146 -437.891392 -437.883703 -437.882758 -437.925123 27.720 -1628.906687 -1638.302380 -1647.191672 -1520.310607 24127 gdb_24128 c1cc([nH]c1)CN2CC2 4.85168 0.932700 0.878260 1.7000 83.32 -0.1946 0.0474 0.2419 1368.7880 0.161519 -382.073669 -382.065573 -382.064629 -382.107204 30.825 -1867.349440 -1879.156022 -1889.824930 -1738.777866 24128 gdb_24129 c1cc(oc1)CN2CC2 3.73382 1.134260 1.087470 1.5349 78.24 -0.2212 0.0095 0.2307 1177.3593 0.149052 -401.939133 -401.931304 -401.930360 -401.972350 29.580 -1795.197827 -1806.283401 -1816.359313 -1673.164270 24129 gdb_24130 c1c([nH]cn1)CN2CC2 5.01090 0.926980 0.880260 3.6770 78.69 -0.2157 0.0334 0.2492 1344.9589 0.150296 -398.132832 -398.124943 -398.123999 -398.166292 29.408 -1755.870583 -1766.917879 -1776.993791 -1633.629320 24130 gdb_24131 c1c(ocn1)CN2CC2 5.12173 0.975840 0.871860 2.5516 75.03 -0.2398 0.0003 0.2401 1310.9157 0.137602 -418.000015 -417.992317 -417.991372 -418.033380 28.234 -1684.797659 -1695.076257 -1704.558545 -1569.234347 24131 gdb_24132 c1cnc([nH]1)CN2CC2 5.03776 0.954940 0.889260 2.9903 78.54 -0.2131 0.0370 0.2501 1331.1674 0.150283 -398.135412 -398.127554 -398.126610 -398.168714 29.475 -1757.489557 -1768.556305 -1778.632217 -1635.149147 24132 gdb_24133 c1coc(n1)CN2CC2 5.11259 1.004140 0.885420 2.1648 74.88 -0.2385 0.0014 0.2399 1296.0450 0.137447 -418.000900 -417.993179 -417.992235 -418.034384 28.348 -1685.353005 -1695.617169 -1705.100085 -1569.864366 24133 gdb_24134 c1cc([nH]c1)NC2CC2 4.34324 1.006100 0.948420 2.0733 82.44 -0.1690 0.0612 0.2302 1301.3707 0.161073 -382.076569 -382.068034 -382.067090 -382.112111 32.294 -1869.169216 -1880.700321 -1891.369229 -1741.857052 24134 gdb_24135 c1cc(oc1)NC2CC2 4.82293 0.994030 0.906920 1.5887 79.72 -0.1751 0.0433 0.2184 1312.2754 0.148428 -401.948999 -401.940702 -401.939758 -401.983246 31.142 -1801.388831 -1812.180731 -1822.256643 -1680.001608 24135 gdb_24136 c1c(ocn1)NC2CC2 4.96424 0.990070 0.910640 3.2866 75.44 -0.1929 0.0249 0.2177 1287.0479 0.137196 -418.009255 -418.001145 -418.000201 -418.043463 29.780 -1690.595842 -1700.615906 -1710.098822 -1575.561520 24136 gdb_24137 c1coc(n1)NC2CC2 5.44470 0.966010 0.855170 1.6987 75.33 -0.2011 0.0311 0.2322 1333.2325 0.137714 -418.019368 -418.011544 -418.010600 -418.052553 29.372 -1696.941841 -1707.141372 -1716.624288 -1581.265577 24137 gdb_24138 c1cc([nH]c1)OC2CC2 5.25960 0.968540 0.857580 1.2207 78.86 -0.1801 0.0615 0.2416 1347.7583 0.148574 -401.955638 -401.947520 -401.946576 -401.989089 31.062 -1805.554864 -1816.459087 -1826.534999 -1683.668143 24138 gdb_24139 c1cc(oc1)OC2CC2 5.01330 0.992570 0.933960 1.0883 75.18 -0.2009 0.0299 0.2308 1283.1265 0.136084 -421.824709 -421.816857 -421.815913 -421.858647 29.426 -1735.666676 -1745.849265 -1755.332181 -1620.823117 24139 gdb_24140 c1c([nH]cn1)OC2CC2 5.37150 0.973750 0.864680 3.2013 74.51 -0.1994 0.0448 0.2442 1317.6380 0.137441 -418.013682 -418.005837 -418.004893 -418.046963 29.506 -1693.373825 -1703.560178 -1713.043094 -1577.757801 24140 gdb_24141 c1c(ocn1)OC2CC2 5.15260 0.985400 0.939110 2.7230 70.86 -0.2235 0.0106 0.2341 1259.4564 0.124801 -437.883672 -437.876006 -437.875061 -437.917587 28.066 -1624.062318 -1633.472443 -1642.361735 -1515.581700 24141 gdb_24142 c1cnc([nH]1)OC2CC2 5.45532 0.980130 0.881620 2.2113 74.71 -0.2004 0.0511 0.2515 1312.5502 0.137385 -418.022162 -418.014277 -418.013332 -418.055567 29.627 -1698.695101 -1708.856354 -1718.338643 -1583.156889 24142 gdb_24143 c1coc(n1)OC2CC2 5.56256 0.991860 0.894120 0.3358 70.84 -0.2212 0.0238 0.2450 1284.1443 0.125099 -437.892133 -437.884572 -437.883628 -437.925274 28.037 -1629.371672 -1638.847685 -1647.737605 -1520.405361 24143 gdb_24144 c1c[nH]cc1CC2CC2 4.58798 0.865020 0.820800 1.8281 85.37 -0.1992 0.0507 0.2499 1464.2473 0.173014 -366.035686 -366.027271 -366.026327 -366.069867 32.232 -1992.118937 -2004.614524 -2015.876428 -1857.575360 24144 gdb_24145 c1c(nc[nH]1)CC2CC2 4.77580 0.920600 0.832090 3.4499 81.63 -0.2163 0.0361 0.2524 1405.0063 0.161689 -382.097935 -382.089767 -382.088823 -382.131859 30.839 -1882.576573 -1894.337974 -1905.006882 -1754.249100 24145 gdb_24146 c1cocc1CC2CC2 4.66385 0.861420 0.823980 0.7956 80.90 -0.2185 0.0236 0.2420 1443.2476 0.160552 -385.903711 -385.895574 -385.894630 -385.937736 30.722 -1921.574375 -1933.355857 -1944.024765 -1793.670471 24146 gdb_24147 c1c(nco1)CC2CC2 5.15313 0.897400 0.798620 1.3938 76.50 -0.2376 0.0087 0.2463 1415.2704 0.149241 -401.967361 -401.959461 -401.958517 -402.000911 29.449 -1812.911152 -1823.952172 -1834.028084 -1691.086554 24147 gdb_24148 C(C1CN1)C1=CNC=N1 3.66536 1.114370 1.073220 4.2460 77.00 -0.2275 0.0227 0.2502 1186.1294 0.150994 -398.139362 -398.131532 -398.130588 -398.172551 29.566 -1759.968217 -1771.052536 -1781.128448 -1637.556899 24148 gdb_24149 C(C1CN1)C1=COC=C1 5.14336 0.886890 0.786770 1.5105 77.67 -0.2228 0.0192 0.2420 1421.6219 0.149473 -401.943803 -401.935860 -401.934916 -401.977606 29.671 -1798.128295 -1809.142332 -1819.218244 -1676.462457 24149 gdb_24150 C(C1CN1)C1=COC=N1 4.84790 0.960790 0.864700 2.2548 73.72 -0.2377 0.0010 0.2387 1319.6569 0.138186 -418.007745 -418.000023 -417.999079 -418.041246 28.377 -1689.648304 -1699.911841 -1709.394757 -1574.170332 24150 gdb_24151 C(C1CO1)C1=CNC=C1 5.00680 0.912560 0.808150 2.7061 78.79 -0.2020 0.0482 0.2502 1397.2013 0.149130 -401.959691 -401.951584 -401.950640 -401.993389 30.433 -1808.098158 -1819.009284 -1829.085196 -1686.366432 24151 gdb_24152 C(C1CO1)C1=CNC=N1 5.17581 0.941080 0.823860 1.8550 74.26 -0.2171 0.0329 0.2500 1352.2897 0.137890 -418.021749 -418.013891 -418.012947 -418.055453 28.961 -1698.435940 -1708.614136 -1718.097052 -1583.085353 24152 gdb_24153 C(C1CO1)C1=COC=C1 5.08516 0.914860 0.811550 1.7505 74.27 -0.2210 0.0210 0.2421 1371.9125 0.136712 -421.827452 -421.819636 -421.818692 -421.860935 28.912 -1737.387933 -1747.593112 -1757.076028 -1622.258857 24153 gdb_24154 C(C1CO1)C1=COC=N1 5.27762 0.943200 0.825020 1.0398 69.71 -0.2399 0.0043 0.2442 1331.0771 0.125276 -437.890024 -437.882351 -437.881407 -437.923749 27.666 -1628.048255 -1637.453988 -1646.343908 -1519.448410 24154 gdb_24155 c1c[nH]cc1CN2CC2 3.69487 1.080210 1.043240 3.2679 81.74 -0.2085 0.0380 0.2465 1225.8613 0.161653 -382.068014 -382.059945 -382.059001 -382.101225 31.015 -1863.800876 -1875.624401 -1886.293309 -1735.025989 24155 gdb_24156 c1c(nc[nH]1)CN2CC2 5.14954 0.926460 0.849310 2.6140 78.04 -0.2151 0.0370 0.2521 1365.1396 0.149970 -398.131446 -398.123489 -398.122545 -398.165062 29.701 -1755.000856 -1766.005481 -1776.081393 -1632.857484 24156 gdb_24157 c1cocc1CN2CC2 3.75038 1.077490 1.043130 0.9267 77.29 -0.2248 0.0108 0.2356 1208.0339 0.149079 -401.934744 -401.926898 -401.925954 -401.967964 29.602 -1792.443690 -1803.518597 -1813.594509 -1670.412015 24157 gdb_24158 c1c(nco1)CN2CC2 5.27314 0.925280 0.843920 1.1895 73.64 -0.2374 0.0078 0.2452 1349.3021 0.137522 -418.000190 -417.992485 -417.991540 -418.033511 28.336 -1684.907473 -1695.181678 -1704.663967 -1569.316550 24158 gdb_24159 c1c[nH]cc1NC2CC2 4.93057 0.940410 0.839000 1.2822 82.75 -0.1674 0.0578 0.2252 1387.5872 0.160935 -382.075542 -382.067043 -382.066098 -382.109259 32.713 -1868.524764 -1880.078460 -1890.746740 -1740.067397 24159 gdb_24160 c1c(nc[nH]1)NC2CC2 5.34804 0.938340 0.827300 2.7425 79.00 -0.1801 0.0408 0.2209 1374.7286 0.150252 -398.144408 -398.136401 -398.135457 -398.177574 30.665 -1763.134628 -1774.107878 -1784.183790 -1640.708877 24160 gdb_24161 c1cocc1NC2CC2 4.99463 0.943430 0.841660 1.8095 78.32 -0.1851 0.0323 0.2174 1364.8918 0.148540 -401.944490 -401.936276 -401.935332 -401.978170 31.148 -1798.559393 -1809.403376 -1819.479288 -1676.816372 24161 gdb_24162 c1c(nco1)NC2CC2 5.41010 0.938750 0.830190 1.5183 74.54 -0.1993 0.0132 0.2125 1353.2885 0.137830 -418.013894 -418.006139 -418.005195 -418.046971 29.235 -1693.506856 -1703.749686 -1713.232602 -1577.762821 24162 gdb_24163 c1c[nH]cc1OC2CC2 5.19272 0.965240 0.854190 2.4153 78.67 -0.1887 0.0513 0.2400 1349.1776 0.148600 -401.952430 -401.944336 -401.943392 -401.985682 31.128 -1803.541815 -1814.461099 -1824.537011 -1681.530220 24163 gdb_24164 c1c(nc[nH]1)OC2CC2 5.40115 0.970790 0.878910 2.7226 75.23 -0.1954 0.0327 0.2281 1315.0462 0.137355 -418.017391 -418.009517 -418.008573 -418.050948 29.613 -1695.701255 -1705.869411 -1715.352327 -1580.258425 24164 gdb_24165 c1cocc1OC2CC2 5.25960 0.966770 0.857740 0.9341 74.30 -0.2083 0.0248 0.2331 1327.0589 0.136319 -421.820105 -421.812375 -421.811431 -421.853136 29.420 -1732.777625 -1743.036769 -1752.519685 -1617.364914 24165 gdb_24166 c1c(nco1)OC2CC2 5.47919 0.966920 0.880700 0.3287 70.90 -0.2164 0.0035 0.2199 1295.2751 0.124911 -437.884934 -437.877307 -437.876362 -437.918468 28.163 -1624.854234 -1634.288832 -1643.178125 -1516.134535 24166 gdb_24167 c1ccn(c1)CC2CC2 4.61178 0.932880 0.856350 2.1231 85.45 -0.1987 0.0467 0.2455 1403.0066 0.172962 -366.031260 -366.022979 -366.022034 -366.065530 31.577 -1989.341582 -2001.921255 -2013.182531 -1854.853853 24167 gdb_24168 c1cn(cn1)CC2CC2 4.98740 0.923070 0.830530 4.1526 80.98 -0.2188 0.0335 0.2523 1396.5038 0.161891 -382.091116 -382.083074 -382.082129 -382.125042 30.132 -1878.297589 -1890.138057 -1900.806337 -1749.971371 24168 gdb_24169 C(C1CN1)N1C=CN=C1 4.73988 0.940480 0.892530 4.2748 77.51 -0.2244 0.0283 0.2527 1331.4583 0.150591 -398.129082 -398.121186 -398.120242 -398.162979 29.135 -1753.517425 -1764.560328 -1774.636240 -1631.550383 24169 gdb_24170 C(C1CO1)N1C=CC=C1 5.01648 0.960890 0.851530 3.0572 78.89 -0.2013 0.0442 0.2455 1346.2439 0.148959 -401.952994 -401.944984 -401.944040 -401.986937 29.817 -1803.895730 -1814.867725 -1824.943637 -1682.317744 24170 gdb_24171 C(C1CO1)N1C=CN=C1 5.09897 0.970100 0.861630 5.2053 74.09 -0.2209 0.0299 0.2508 1313.9999 0.137747 -418.011726 -418.003887 -418.002943 -418.045853 28.440 -1692.146417 -1702.336536 -1711.819452 -1577.061266 24171 gdb_24172 c1ccn2cccc2c1 3.95677 1.684280 1.181400 1.0945 88.27 -0.1823 -0.0183 0.1640 987.7576 0.128932 -363.695659 -363.689482 -363.688538 -363.725892 26.016 -1779.434174 -1789.779915 -1798.669835 -1669.155115 24172 gdb_24173 c1ccn2ccnc2c1 4.00789 1.731060 1.208910 3.2118 82.84 -0.2080 -0.0304 0.1776 954.2309 0.117737 -379.757144 -379.751207 -379.750263 -379.787235 24.584 -1669.412393 -1679.019556 -1687.316480 -1565.421602 24173 gdb_24174 c1cc2ncccn2c1 3.99460 1.746610 1.215250 2.8990 84.49 -0.1964 -0.0395 0.1569 951.5405 0.117104 -379.744655 -379.738642 -379.737698 -379.774792 24.966 -1661.575434 -1671.134906 -1679.431830 -1557.613507 24174 gdb_24175 c1cnc2nccn2c1 4.05599 1.796000 1.244800 5.0595 79.05 -0.2237 -0.0525 0.1711 918.4927 0.105838 -395.804017 -395.798236 -395.797292 -395.834017 23.562 -1550.221451 -1559.037325 -1566.741253 -1452.550931 24175 gdb_24176 c1cc2cnccn2c1 4.09472 1.690470 1.196500 2.3247 83.39 -0.2031 -0.0346 0.1685 959.8815 0.117398 -379.743018 -379.737003 -379.736059 -379.773196 24.791 -1660.548201 -1670.106418 -1678.403342 -1556.612003 24176 gdb_24177 c1cn2ccnc2cn1 4.14736 1.738700 1.225100 3.5894 78.28 -0.2299 -0.0485 0.1814 926.6527 0.106054 -395.801744 -395.795955 -395.795011 -395.831783 23.442 -1548.795123 -1557.605977 -1565.309905 -1451.149075 24177 gdb_24178 c1cc2ccncn2c1 4.08372 1.696830 1.198740 1.3614 83.10 -0.1974 -0.0300 0.1673 958.7290 0.117377 -379.747717 -379.741685 -379.740741 -379.777910 24.847 -1663.496866 -1673.044416 -1681.341340 -1559.570081 24178 gdb_24179 c1cncn2c1ncc2 4.14056 1.742540 1.226410 1.7745 77.80 -0.2231 -0.0426 0.1805 925.8068 0.106106 -395.807801 -395.801999 -395.801055 -395.837855 23.466 -1552.595945 -1561.398642 -1569.102570 -1454.959310 24179 gdb_24180 c1cc2ncncn2c1 4.12970 1.758620 1.233380 2.6130 78.88 -0.2123 -0.0513 0.1610 922.9827 0.105605 -395.799491 -395.793611 -395.792667 -395.829603 23.806 -1547.381346 -1556.135096 -1563.839024 -1449.781106 24180 gdb_24181 c1cn2cncnc2n1 4.19666 1.807250 1.263250 3.9960 73.61 -0.2395 -0.0650 0.1745 890.4948 0.094231 -411.857530 -411.851869 -411.850925 -411.887510 22.474 -1435.197169 -1443.199164 -1450.310096 -1343.891472 24181 gdb_24182 c1cn2cncc2cn1 4.20934 1.688270 1.204980 1.8298 77.92 -0.2169 -0.0506 0.1664 935.9456 0.106023 -395.796255 -395.790410 -395.789466 -395.826380 23.511 -1545.350727 -1554.126440 -1561.830368 -1447.758644 24182 gdb_24183 c1cnc2cncn2c1 4.10303 1.745700 1.224650 4.2324 78.79 -0.2106 -0.0564 0.1542 927.3887 0.105774 -395.797619 -395.791789 -395.790845 -395.827692 23.636 -1546.206649 -1554.991775 -1562.695703 -1448.581936 24183 gdb_24184 c1c2ncncn2cn1 4.24900 1.755030 1.242020 2.2818 73.41 -0.2273 -0.0695 0.1579 899.6552 0.094125 -411.850355 -411.844637 -411.843693 -411.880422 22.568 -1430.694792 -1438.661019 -1445.771951 -1339.443688 24184 gdb_24185 C1C2C=CC3=C2N1C=C3 3.25856 2.273880 1.508840 1.8209 79.54 -0.2017 -0.0219 0.1798 843.4961 0.127975 -363.565907 -363.559983 -363.559039 -363.595798 25.134 -1698.013626 -1708.518127 -1717.408047 -1587.519959 24185 gdb_24186 C1C2C=CC3=C2N1C=N3 3.27273 2.350080 1.551160 3.0736 75.00 -0.2123 -0.0360 0.1763 812.8312 0.116311 -379.616733 -379.610938 -379.609994 -379.646575 24.100 -1581.303227 -1590.999496 -1599.296420 -1477.156186 24186 gdb_24187 C1C2C=CC3=CC=C1N23 2.95551 2.451170 1.505510 1.8580 82.65 -0.1777 -0.0301 0.1476 847.0821 0.127921 -363.565948 -363.559998 -363.559054 -363.595879 25.121 -1698.039354 -1708.527539 -1717.417459 -1587.570787 24187 gdb_24188 C1C2C=CC3=CN=C1N23 3.02049 2.491630 1.551170 3.2321 77.22 -0.1937 -0.0431 0.1506 815.7010 0.116288 -379.617964 -379.612172 -379.611228 -379.647802 24.060 -1582.075691 -1591.773842 -1600.070766 -1477.926140 24188 gdb_24189 C1C2C=CC3=NC=C1N23 2.98556 2.522750 1.544540 3.5694 77.05 -0.1965 -0.0450 0.1515 817.1364 0.116471 -379.617683 -379.611931 -379.610987 -379.647492 23.919 -1581.899361 -1591.622613 -1599.919537 -1477.731612 24189 gdb_24190 C1C2CC1C1=C2NC=C1 4.00074 1.557540 1.351180 1.7543 82.73 -0.1745 0.0509 0.2254 976.3054 0.152193 -364.800100 -364.793607 -364.792663 -364.831051 27.314 -1844.629221 -1856.553775 -1866.629687 -1721.429752 24190 gdb_24191 C1C2CC1C1=C2NC=N1 4.06683 1.589680 1.382890 3.5381 78.23 -0.1888 0.0364 0.2251 944.4657 0.140758 -380.854707 -380.848393 -380.847448 -380.885860 25.977 -1730.291434 -1741.439131 -1750.921420 -1613.596095 24191 gdb_24192 C1C2CC1C1=C2OC=C1 4.04486 1.573500 1.368500 0.9814 78.32 -0.1917 0.0240 0.2158 954.1010 0.139658 -384.664279 -384.658051 -384.657107 -384.695058 25.912 -1771.671260 -1782.873551 -1792.356467 -1655.101423 24192 gdb_24193 C1C2CC1C1=C2OC=N1 4.10924 1.602490 1.397980 2.0868 73.94 -0.2079 0.0069 0.2148 923.8065 0.128081 -400.718886 -400.712773 -400.711828 -400.749985 24.749 -1657.333473 -1667.718747 -1676.608039 -1547.341813 24193 gdb_24194 C1C2CN1C1=C2C=CN1 4.10399 1.616520 1.389880 0.3904 78.55 -0.1805 0.0470 0.2275 938.0930 0.140327 -380.821927 -380.815536 -380.814592 -380.852993 26.523 -1709.721689 -1720.821068 -1730.303984 -1592.971757 24194 gdb_24195 C1C2CN1C1=C2C=CO1 4.15338 1.636220 1.410740 2.1869 74.16 -0.1984 0.0187 0.2171 915.3869 0.127810 -400.685029 -400.678919 -400.677974 -400.715814 25.100 -1636.087900 -1646.475057 -1655.364349 -1525.899203 24195 gdb_24196 C1C2CN1C1=C2N=CO1 4.21988 1.663600 1.439270 1.4122 69.79 -0.2155 0.0007 0.2163 886.4413 0.116215 -416.737221 -416.731258 -416.730314 -416.768047 23.966 -1520.234679 -1529.824899 -1538.121823 -1416.449083 24196 gdb_24197 C1C2CN1C1=C2NC=C1 4.10539 1.609600 1.384400 3.2926 78.72 -0.1810 0.0435 0.2245 940.2829 0.140284 -380.819705 -380.813299 -380.812354 -380.850859 26.528 -1708.327364 -1719.417331 -1728.899619 -1591.632653 24197 gdb_24198 C1C2CN1C1=C2NC=N1 4.17676 1.650490 1.423800 5.0674 74.20 -0.1964 0.0265 0.2229 906.4631 0.128872 -396.874433 -396.868236 -396.867292 -396.905698 25.140 -1594.065505 -1604.397441 -1613.287361 -1483.817822 24198 gdb_24199 C1C2CN1C1=C2OC=C1 4.14923 1.624360 1.400860 1.1033 74.34 -0.1989 0.0160 0.2150 918.9805 0.127749 -400.682138 -400.676026 -400.675082 -400.712873 25.145 -1634.273772 -1644.659673 -1653.549593 -1524.053699 24199 gdb_24200 C1C2CN1C1=C2OC=N1 4.22168 1.659060 1.435400 3.1142 69.96 -0.2159 -0.0023 0.2136 887.7813 0.116158 -416.736714 -416.730718 -416.729773 -416.767819 23.966 -1519.916532 -1529.486044 -1537.782341 -1416.306011 24200 gdb_24201 C1C2NC1C1=C2NC=N1 4.15075 1.602180 1.397400 3.6167 74.22 -0.1954 0.0210 0.2164 918.0739 0.129792 -396.892242 -396.886191 -396.885247 -396.922627 25.023 -1605.240813 -1615.664365 -1624.554285 -1494.440921 24201 gdb_24202 C1C2NC1C1=C2OC=C1 4.13322 1.581010 1.378060 0.9745 74.33 -0.1979 0.0109 0.2088 929.7207 0.128599 -400.701410 -400.695369 -400.694425 -400.731830 25.030 -1646.367125 -1656.797580 -1665.687500 -1535.949387 24202 gdb_24203 C1C2NC1C1=C2OC=N1 4.19474 1.616960 1.414520 1.2833 70.01 -0.2132 -0.0075 0.2057 896.8374 0.117025 -416.755604 -416.749737 -416.748792 -416.785908 23.865 -1531.770177 -1541.420638 -1549.716934 -1427.657021 24203 gdb_24204 C1C2OC1C1=C2NC=C1 4.18542 1.559050 1.355100 2.6315 74.73 -0.1887 0.0363 0.2249 940.1753 0.127994 -400.714347 -400.708058 -400.707114 -400.745082 25.961 -1654.485209 -1664.760042 -1673.649962 -1544.265136 24204 gdb_24205 C1C2OC1C1=C2NC=N1 4.25934 1.591030 1.387060 3.8800 70.30 -0.2037 0.0220 0.2257 908.6453 0.116508 -416.767728 -416.761622 -416.760677 -416.798499 24.653 -1539.378096 -1548.878582 -1557.174879 -1435.557987 24205 gdb_24206 C1C2OC1C1=C2OC=C1 4.23537 1.574260 1.371980 1.7283 70.35 -0.2066 0.0096 0.2162 918.4474 0.115377 -420.576836 -420.570792 -420.569847 -420.607434 24.604 -1580.466758 -1590.006777 -1598.303074 -1476.898280 24206 gdb_24207 C1C2OC1C1=C2OC=N1 4.30985 1.602670 1.401470 2.1157 66.05 -0.2237 -0.0070 0.2166 888.3885 0.103780 -436.630148 -436.624232 -436.623287 -436.660860 23.452 -1465.316346 -1474.047506 -1481.750807 -1368.196778 24207 gdb_24208 C1C2CC1C1=CC=CN21 4.01997 1.617820 1.399890 2.2825 82.46 -0.1875 0.0470 0.2346 953.8841 0.151961 -364.812442 -364.806085 -364.805140 -364.843583 26.683 -1852.373938 -1864.383832 -1874.459117 -1729.293695 24208 gdb_24209 C1C2CC1C1=CN=CN21 4.14399 1.613280 1.411160 4.3757 77.84 -0.2105 0.0342 0.2447 929.7799 0.141102 -380.870646 -380.864621 -380.863676 -380.901079 25.132 -1740.293300 -1751.622348 -1761.104636 -1623.146155 24209 gdb_24210 C1C2CC1C1=NC=CN21 4.08147 1.653530 1.434230 3.9934 77.41 -0.2036 0.0346 0.2382 922.5493 0.140638 -380.870000 -380.863813 -380.862868 -380.901200 25.408 -1739.887929 -1751.115320 -1760.597609 -1623.222083 24210 gdb_24211 C1C2CN1C1=CC=CN21 4.11706 1.676850 1.438760 2.8038 78.43 -0.1947 0.0391 0.2338 917.1530 0.140014 -380.833487 -380.827247 -380.826302 -380.864635 25.890 -1716.975693 -1728.169826 -1737.652115 -1600.277217 24211 gdb_24212 C1C2CN1C1=NC=CN21 4.17907 1.722670 1.482010 4.8556 73.38 -0.2122 0.0234 0.2357 883.7629 0.128734 -396.890260 -396.884258 -396.883314 -396.920951 24.573 -1603.997090 -1614.451390 -1623.341310 -1493.389216 24212 gdb_24213 C1C2CC1C1=CNC=C21 4.02150 1.552560 1.348840 1.1998 82.78 -0.1985 0.0576 0.2561 974.9777 0.152418 -364.810192 -364.803768 -364.802824 -364.840643 27.400 -1850.962042 -1862.929894 -1873.005806 -1727.448818 24213 gdb_24214 C1C2CC1C1=COC=C21 4.08190 1.552670 1.355630 1.5604 78.17 -0.2157 0.0336 0.2492 954.9192 0.140334 -384.679117 -384.673138 -384.672194 -384.709236 25.632 -1780.982239 -1792.340779 -1801.823695 -1663.998246 24214 gdb_24215 C1C2CN1C1=CNC=C21 4.12638 1.607290 1.384350 2.1644 78.70 -0.2058 0.0518 0.2576 937.9870 0.140587 -380.831152 -380.824847 -380.823903 -380.861541 26.594 -1715.510460 -1726.663805 -1736.146721 -1598.335704 24215 gdb_24216 C1C2CN1C1=COC=C21 4.18819 1.607870 1.391900 1.9397 74.20 -0.2235 0.0276 0.2511 918.1190 0.128482 -400.699104 -400.693261 -400.692317 -400.729120 24.819 -1644.920090 -1655.474791 -1664.364711 -1534.248837 24216 gdb_24217 C1C2OC1C1=CNC=C21 4.20746 1.553890 1.353590 2.8293 74.84 -0.2109 0.0425 0.2534 938.6982 0.128245 -400.724246 -400.718051 -400.717106 -400.754564 25.980 -1660.696921 -1671.030739 -1679.920032 -1550.215176 24217 gdb_24218 C1C2OC1C1=COC=C21 4.27487 1.553140 1.360080 1.6628 70.28 -0.2287 0.0173 0.2460 919.0590 0.115973 -420.591293 -420.585465 -420.584521 -420.621375 24.341 -1589.538655 -1599.214217 -1607.511141 -1485.646383 24218 gdb_24219 C1C2CC3=C(C=CN3)C12 3.83290 1.542810 1.204940 1.7867 82.14 -0.1855 0.0474 0.2328 1027.6398 0.151927 -364.840600 -364.833892 -364.832948 -364.871356 28.130 -1870.043336 -1881.832975 -1891.908887 -1746.721502 24219 gdb_24220 C1C2CC3=C(C=CN3)N12 3.87246 1.610240 1.240960 3.0679 78.46 -0.1857 0.0420 0.2277 987.5325 0.140073 -380.872935 -380.866345 -380.865401 -380.903600 27.305 -1741.729668 -1752.704173 -1762.187089 -1624.728105 24220 gdb_24221 C1C2CC3=C(C=CO3)C12 3.88364 1.559090 1.219420 0.7784 77.71 -0.2026 0.0220 0.2246 1004.1150 0.139458 -384.707758 -384.701339 -384.700395 -384.738360 26.665 -1798.954724 -1810.037160 -1819.520076 -1682.273818 24221 gdb_24222 C1C2CC3=C(C=CO3)N12 3.92504 1.624880 1.253570 1.1695 74.13 -0.2026 0.0164 0.2190 965.4729 0.127613 -400.738852 -400.732564 -400.731620 -400.769351 25.814 -1669.862317 -1680.137777 -1689.027697 -1559.494152 24222 gdb_24223 C1C2CC3=C(N=CN3)C12 3.87109 1.584800 1.233530 3.5224 77.69 -0.1999 0.0330 0.2329 993.6515 0.140640 -380.898206 -380.891739 -380.890795 -380.928823 26.732 -1757.587448 -1768.639137 -1778.122053 -1640.555765 24223 gdb_24224 C1C2CC3=C(N=CN3)N12 3.91362 1.659630 1.273660 4.8062 74.03 -0.1986 0.0264 0.2250 952.8903 0.128819 -396.930855 -396.924517 -396.923573 -396.961372 25.853 -1629.470818 -1639.714275 -1648.604195 -1518.753758 24224 gdb_24225 C1C2CC3=C(N=CO3)C12 3.91821 1.599450 1.246900 1.9389 73.36 -0.2192 0.0050 0.2242 971.3680 0.128089 -400.765805 -400.759575 -400.758631 -400.796304 25.420 -1686.775567 -1697.087423 -1705.977343 -1576.407402 24225 gdb_24226 C1C2CC3=C(N=CO3)N12 3.96310 1.672420 1.284980 2.9539 69.79 -0.2170 -0.0018 0.2153 932.0687 0.116254 -416.796959 -416.790863 -416.789919 -416.827357 24.540 -1557.720811 -1567.227573 -1575.524497 -1453.666642 24226 gdb_24227 C1C2N1CC1=C2C=CN1 4.02774 1.544520 1.217510 2.5436 78.52 -0.1921 0.0399 0.2320 1000.6327 0.140221 -380.873922 -380.867355 -380.866411 -380.904599 27.164 -1742.349020 -1753.337957 -1762.820873 -1625.354987 24227 gdb_24228 C1C2N1CC1=C2C=CO1 4.07932 1.561300 1.232320 1.3011 74.19 -0.2086 0.0137 0.2224 977.3700 0.127692 -400.739778 -400.733490 -400.732546 -400.770306 25.732 -1670.443391 -1680.718851 -1689.608771 -1560.093423 24228 gdb_24229 C1C2N1CC1=C2N=CN1 4.07295 1.585360 1.246250 3.7114 74.21 -0.2055 0.0250 0.2305 967.0974 0.128870 -396.930396 -396.924062 -396.923118 -396.960939 25.795 -1629.182791 -1639.428758 -1648.318678 -1518.482046 24229 gdb_24230 C1C2N1CC1=C2N=CO1 4.12033 1.600520 1.259990 1.4252 70.00 -0.2234 -0.0037 0.2197 945.0394 0.116264 -416.796599 -416.790495 -416.789550 -416.827029 24.518 -1557.494908 -1566.996650 -1575.292946 -1453.460819 24230 gdb_24231 C1C2NC2C2=C1NC=C2 3.92542 1.549090 1.208140 1.8735 78.83 -0.1894 0.0454 0.2348 1006.5101 0.140556 -380.879935 -380.873387 -380.872443 -380.910596 27.258 -1746.122231 -1757.123091 -1766.606007 -1629.118158 24231 gdb_24232 C1C2NC2C2=C1NC=N2 3.96664 1.591800 1.237720 3.4643 74.35 -0.2052 0.0316 0.2367 972.3022 0.129243 -396.937138 -396.930828 -396.929884 -396.967661 25.869 -1633.413457 -1643.674484 -1652.564404 -1522.700162 24232 gdb_24233 C1C2NC2C2=C1OC=C2 3.97844 1.566240 1.223040 1.8452 74.35 -0.2070 0.0200 0.2271 982.8222 0.128038 -400.746577 -400.740305 -400.739361 -400.777095 25.821 -1674.709824 -1684.995324 -1693.885244 -1564.353582 24233 gdb_24234 C1C2NC2C2=C1OC=N2 4.01575 1.607430 1.251580 2.4798 69.99 -0.2251 0.0034 0.2285 949.8419 0.116645 -416.804210 -416.798129 -416.797185 -416.834622 24.579 -1562.270879 -1571.787053 -1580.083977 -1458.225494 24234 gdb_24235 C1C2NC3=C(C=CN3)C12 3.99645 1.566240 1.226380 1.9417 78.47 -0.1629 0.0579 0.2208 997.0392 0.140113 -380.875923 -380.869215 -380.868271 -380.906624 28.056 -1743.604665 -1754.505124 -1763.988040 -1626.625692 24235 gdb_24236 C1C2NC3=C(C=CO3)C12 4.05212 1.586900 1.245180 1.3548 74.38 -0.1759 0.0333 0.2092 972.1054 0.127694 -400.744596 -400.738217 -400.737273 -400.775107 26.543 -1673.466729 -1683.685086 -1692.575006 -1563.106094 24236 gdb_24237 C1C2NC3=C(N=CO3)C12 4.09022 1.626340 1.271360 2.4605 70.32 -0.1906 0.0137 0.2043 940.3201 0.116215 -416.800658 -416.794470 -416.793526 -416.831072 25.319 -1560.041967 -1569.490998 -1577.787922 -1455.997838 24237 gdb_24238 C1C2OC2C2=C1NC=C2 3.97540 1.556780 1.213660 3.0448 74.50 -0.1977 0.0356 0.2333 985.2665 0.127785 -400.764355 -400.757903 -400.756959 -400.794981 26.508 -1685.865679 -1696.038228 -1704.928148 -1575.577208 24238 gdb_24239 C1C2OC2C2=C1NC=N2 4.01823 1.599690 1.243600 4.4221 70.08 -0.2141 0.0225 0.2366 951.3959 0.116440 -416.820683 -416.814464 -416.813520 -416.851171 25.130 -1572.607835 -1582.037413 -1590.334337 -1468.610141 24239 gdb_24240 C1C2OC2C2=C1OC=C2 4.02880 1.573770 1.228230 1.6036 70.08 -0.2156 0.0104 0.2260 961.9536 0.115222 -420.630114 -420.623926 -420.622982 -420.660606 25.100 -1613.899182 -1623.348840 -1631.645764 -1510.264188 24240 gdb_24241 C1C2OC2C2=C1OC=N2 4.06745 1.615310 1.257210 2.5391 65.79 -0.2344 -0.0059 0.2286 929.2386 0.103801 -436.686863 -436.680865 -436.679921 -436.717246 23.865 -1500.905519 -1509.585224 -1517.289152 -1403.579501 24241 gdb_24242 C1C2OC3=C(C=CN3)C12 4.05844 1.599710 1.251070 0.6788 74.12 -0.1742 0.0576 0.2317 969.3770 0.127424 -400.751720 -400.745170 -400.744226 -400.782333 27.129 -1677.937103 -1688.048156 -1696.938076 -1567.640474 24242 gdb_24243 C1C2OC3=C(C=CO3)C12 4.12280 1.621120 1.269760 1.8455 69.89 -0.1907 0.0299 0.2206 945.0297 0.115123 -420.618848 -420.612657 -420.611713 -420.649255 25.473 -1606.829666 -1616.277441 -1624.574365 -1503.141334 24243 gdb_24244 C1C2OC3=C(N=CN3)C12 4.09404 1.641950 1.279290 2.4415 70.00 -0.1890 0.0384 0.2273 936.6102 0.116073 -416.805938 -416.799661 -416.798717 -416.836380 25.702 -1563.355215 -1572.748397 -1581.045321 -1459.328655 24244 gdb_24245 C1C2OC3=C(N=CO3)C12 4.15130 1.662380 1.297270 1.5336 65.88 -0.2069 0.0086 0.2154 913.3490 0.103598 -436.673196 -436.667196 -436.666252 -436.703498 24.272 -1492.329354 -1501.007803 -1508.711731 -1394.952507 24245 gdb_24246 C1C2CC3=C(NC=C3)C12 3.80497 1.551650 1.208860 1.6682 82.46 -0.1833 0.0493 0.2326 1025.9150 0.151938 -364.840779 -364.834066 -364.833122 -364.871543 28.158 -1870.155660 -1881.942162 -1892.018074 -1746.838846 24246 gdb_24247 C1C2CC3=C(NC=C3)N12 3.85640 1.621520 1.246230 0.9242 78.54 -0.1821 0.0505 0.2325 985.2697 0.140111 -380.875243 -380.868660 -380.867716 -380.905888 27.337 -1743.177959 -1754.156856 -1763.639772 -1626.163846 24247 gdb_24248 C1C2CC3=C(NC=N3)C12 3.87915 1.581570 1.233990 3.4246 77.98 -0.1990 0.0343 0.2333 993.3778 0.140637 -380.898781 -380.892312 -380.891368 -380.929402 26.766 -1757.948266 -1768.998699 -1778.481615 -1640.919092 24248 gdb_24249 C1C2CC3=C(OC=C3)C12 3.83425 1.575740 1.225880 0.9112 78.17 -0.2000 0.0237 0.2237 1001.5585 0.139457 -384.707690 -384.701260 -384.700316 -384.738304 26.701 -1798.912053 -1809.987587 -1819.470503 -1682.238677 24249 gdb_24250 C1C2CC3=C(OC=C3)N12 3.88544 1.650880 1.265820 2.1167 74.35 -0.1984 0.0237 0.2220 960.5867 0.127677 -400.741331 -400.735041 -400.734097 -400.771824 25.831 -1671.417912 -1681.692117 -1690.582037 -1561.045982 24250 gdb_24251 C1C2CC3=C(OC=N3)C12 3.90526 1.604160 1.249980 1.9438 73.78 -0.2177 0.0063 0.2240 970.2091 0.128081 -400.766168 -400.759934 -400.758990 -400.796672 25.456 -1687.003353 -1697.312699 -1706.202619 -1576.638325 24251 gdb_24252 C1C2CC3=C(OC=N3)N12 3.96092 1.676910 1.287400 1.7804 70.10 -0.2153 0.0052 0.2204 931.2795 0.116233 -416.797866 -416.791767 -416.790823 -416.828250 24.621 -1558.289962 -1567.794841 -1576.091765 -1454.227007 24252 gdb_24253 C1C2N1CC1=C2NC=C1 4.00571 1.550960 1.219990 2.5461 78.84 -0.1901 0.0394 0.2295 999.6311 0.140207 -380.873708 -380.867135 -380.866190 -380.904393 27.197 -1742.214733 -1753.199905 -1762.682194 -1625.225720 24253 gdb_24254 C1C2N1CC1=C2NC=N1 4.08452 1.581440 1.245640 3.7500 74.46 -0.2048 0.0245 0.2293 967.3282 0.128842 -396.930464 -396.924124 -396.923180 -396.961015 25.839 -1629.225462 -1639.467664 -1648.357584 -1518.529737 24254 gdb_24255 C1C2N1CC1=C2OC=C1 4.03701 1.574640 1.237160 1.2303 74.61 -0.2064 0.0136 0.2200 975.5651 0.127687 -400.739348 -400.733053 -400.732109 -400.769886 25.759 -1670.173562 -1680.444629 -1689.334549 -1559.829869 24255 gdb_24256 C1C2N1CC1=C2OC=N1 4.11295 1.603410 1.261770 1.4791 70.34 -0.2223 -0.0038 0.2184 944.4502 0.116247 -416.796459 -416.790350 -416.789406 -416.826894 24.551 -1557.407057 -1566.905661 -1575.202585 -1453.376105 24256 gdb_24257 C1C2NC2C2=C1C=CN2 3.89486 1.557010 1.210830 2.3467 79.25 -0.1890 0.0413 0.2303 1005.5234 0.140518 -380.879167 -380.872605 -380.871661 -380.909839 27.309 -1745.640304 -1756.632379 -1766.115295 -1628.643134 24257 gdb_24258 C1C2NC2C2=C1C=CO2 3.92769 1.581100 1.228530 1.6803 74.83 -0.2063 0.0169 0.2232 981.0303 0.128020 -400.745559 -400.739279 -400.738335 -400.776083 25.851 -1674.071020 -1684.351500 -1693.241420 -1563.718543 24258 gdb_24259 C1C2NC2C2=C1N=CN2 3.97143 1.588490 1.236970 4.0135 74.65 -0.2052 0.0277 0.2329 972.5603 0.129199 -396.936904 -396.930583 -396.929638 -396.967442 25.921 -1633.266620 -1643.520745 -1652.410037 -1522.562737 24259 gdb_24260 C1C2NC2C2=C1N=CO2 4.00127 1.611040 1.253630 2.7798 70.34 -0.2248 0.0006 0.2254 949.2954 0.116622 -416.803704 -416.797618 -416.796674 -416.834124 24.609 -1561.953360 -1571.466396 -1579.763320 -1457.912995 24260 gdb_24261 C1C2NC3=C(NC=C3)C12 3.94205 1.578230 1.232450 1.8040 78.91 -0.1628 0.0485 0.2113 994.2068 0.140156 -380.875506 -380.868801 -380.867857 -380.906237 28.044 -1743.342994 -1754.245335 -1763.728251 -1626.382846 24261 gdb_24262 C1C2NC3=C(NC=N3)C12 4.01840 1.615390 1.264430 3.4237 74.49 -0.1729 0.0322 0.2051 959.3852 0.128924 -396.935213 -396.928774 -396.927830 -396.965793 26.582 -1632.205502 -1642.385581 -1651.275501 -1521.527975 24262 gdb_24263 C1C2NC3=C(OC=C3)C12 3.97807 1.600520 1.247680 1.3530 74.70 -0.1784 0.0232 0.2015 970.9185 0.127747 -400.741475 -400.735105 -400.734161 -400.772013 26.470 -1671.508273 -1681.732278 -1690.622198 -1561.164581 24263 gdb_24264 C1C2NC3=C(OC=N3)C12 4.05417 1.635100 1.277770 2.1081 70.36 -0.1898 0.0044 0.1942 937.6482 0.116372 -416.801063 -416.794878 -416.793934 -416.831517 25.217 -1560.296108 -1569.747021 -1578.043945 -1456.277079 24264 gdb_24265 C1C2OC2C2=C1C=CN2 3.94532 1.565110 1.216970 2.2464 74.93 -0.1978 0.0295 0.2273 984.0335 0.127756 -400.763489 -400.757027 -400.756083 -400.794118 26.550 -1685.322257 -1695.488530 -1704.378450 -1575.035667 24265 gdb_24266 C1C2OC2C2=C1C=CO2 3.97975 1.588990 1.234680 1.9975 70.58 -0.2155 0.0050 0.2205 959.9253 0.115218 -420.628809 -420.622621 -420.621676 -420.659296 25.114 -1613.080283 -1622.529941 -1630.826238 -1509.442152 24266 gdb_24267 C1C2OC2C2=C1N=CN2 4.02256 1.596820 1.243030 3.2968 70.35 -0.2143 0.0163 0.2306 951.4091 0.116403 -416.820579 -416.814351 -416.813407 -416.851080 25.178 -1572.542574 -1581.966504 -1590.263428 -1468.553038 24267 gdb_24268 C1C2OC2C2=C1N=CO2 4.05353 1.619360 1.259760 1.8149 66.12 -0.2344 -0.0108 0.2237 928.4674 0.103792 -436.686266 -436.680267 -436.679323 -436.716654 23.881 -1500.530896 -1509.209973 -1516.913901 -1403.208015 24268 gdb_24269 C1C2OC3=C(NC=C3)C12 4.01365 1.606790 1.252730 2.7911 74.87 -0.1774 0.0422 0.2197 968.2665 0.127539 -400.750733 -400.744208 -400.743264 -400.781363 27.012 -1677.317752 -1687.444492 -1696.334412 -1567.031790 24269 gdb_24270 C1C2OC3=C(NC=N3)C12 4.10352 1.644800 1.284680 4.6072 70.45 -0.1904 0.0246 0.2150 934.1895 0.116360 -416.809859 -416.803623 -416.802679 -416.840312 25.467 -1565.815678 -1575.234588 -1583.531512 -1461.796021 24270 gdb_24271 C1C2OC3=C(OC=C3)C12 4.04207 1.630600 1.269100 0.7078 70.75 -0.1940 0.0162 0.2102 944.8476 0.115121 -420.615451 -420.609269 -420.608325 -420.645877 25.423 -1604.698018 -1614.151441 -1622.448365 -1501.021608 24271 gdb_24272 C1C2OC3=C(OC=N3)C12 4.12755 1.667630 1.300640 2.7193 66.40 -0.2086 -0.0041 0.2045 911.6991 0.103788 -436.674329 -436.668350 -436.667406 -436.704651 24.102 -1493.040321 -1501.731948 -1509.435876 -1395.676025 24272 gdb_24273 C1C2CC3=CC=CN3C12 3.82095 1.616630 1.254960 2.0926 82.15 -0.1932 0.0469 0.2401 1000.3213 0.151670 -364.842993 -364.836412 -364.835468 -364.873765 27.499 -1871.544965 -1883.414298 -1893.490210 -1748.233171 24273 gdb_24274 C1C2CC3=CN=CN3C12 3.93814 1.609870 1.260240 4.2448 77.28 -0.2127 0.0344 0.2471 977.5840 0.140630 -380.900378 -380.894022 -380.893078 -380.931034 26.040 -1758.950398 -1770.071740 -1779.554656 -1641.943187 24274 gdb_24275 C1C2CC3=NC=CN3C12 3.90334 1.646390 1.278610 3.7813 77.26 -0.2112 0.0346 0.2459 969.7047 0.140427 -380.903121 -380.896755 -380.895810 -380.933750 26.191 -1760.671655 -1771.786722 -1781.269010 -1643.647501 24275 gdb_24276 C1C2NC3=CC=CN3C12 3.95048 1.647190 1.281900 2.5317 78.32 -0.1711 0.0545 0.2256 968.5746 0.139873 -380.879520 -380.872965 -380.872020 -380.910223 27.403 -1745.861815 -1756.858283 -1766.340571 -1628.884097 24276 gdb_24277 C1C2OC3=CC=CN3C12 4.03452 1.671960 1.298810 2.7457 74.21 -0.1839 0.0511 0.2350 945.1923 0.127167 -400.753415 -400.747035 -400.746091 -400.784032 26.372 -1679.000731 -1689.218460 -1698.108380 -1568.706612 24277 gdb_24278 C1C2OC3=CN=CN3C12 4.17336 1.663320 1.303830 4.6425 69.79 -0.2028 0.0354 0.2382 923.0252 0.116101 -416.808855 -416.802735 -416.801790 -416.839303 24.858 -1565.185659 -1574.677360 -1582.973656 -1461.162864 24278 gdb_24279 C1C2OC3=NC=CN3C12 4.13590 1.707780 1.328180 4.7541 69.28 -0.2054 0.0396 0.2451 913.6606 0.116073 -416.815455 -416.809329 -416.808385 -416.845901 24.892 -1569.327218 -1578.815154 -1587.112078 -1465.303168 24279 gdb_24280 C1C2CC3=CNC=C3C12 3.86022 1.523640 1.195070 1.4858 82.29 -0.1949 0.0466 0.2415 1032.0694 0.151938 -364.842363 -364.835645 -364.834701 -364.873103 28.254 -1871.149634 -1882.932998 -1893.008910 -1747.817760 24280 gdb_24281 C1C2CC3=CNC=C3N12 3.89737 1.592340 1.233550 2.2083 78.54 -0.1949 0.0431 0.2380 990.6844 0.140113 -380.876015 -380.869432 -380.868488 -380.906636 27.406 -1743.662396 -1754.641293 -1764.124209 -1626.633222 24281 gdb_24282 C1C2CC3=COC=C3C12 3.92087 1.520540 1.198370 1.2934 77.70 -0.2124 0.0215 0.2340 1012.9692 0.139603 -384.709614 -384.703214 -384.702270 -384.740198 26.686 -1800.119381 -1811.213740 -1820.696656 -1683.427179 24282 gdb_24283 C1C2CC3=COC=C3N12 3.95613 1.589480 1.237280 1.9609 74.10 -0.2137 0.0177 0.2315 971.9021 0.127757 -400.742359 -400.736104 -400.735160 -400.772810 25.820 -1672.062991 -1682.359159 -1691.249079 -1561.664706 24283 gdb_24284 C1C2N1CC1=COC=C21 4.12027 1.523810 1.212230 0.7412 74.18 -0.2197 0.0123 0.2319 985.1987 0.127861 -400.742489 -400.736227 -400.735283 -400.772991 25.735 -1672.144568 -1682.436343 -1691.326263 -1561.778285 24284 gdb_24285 C1C2NC2C2=CNC=C12 3.95472 1.529500 1.197260 1.6781 78.96 -0.1980 0.0440 0.2419 1011.2561 0.140561 -380.881586 -380.875027 -380.874083 -380.912230 27.386 -1747.158248 -1758.152206 -1767.635122 -1630.143508 24285 gdb_24286 C1C2NC2C2=COC=C12 4.01913 1.526930 1.200830 2.1820 74.33 -0.2154 0.0190 0.2344 991.9813 0.128180 -400.748426 -400.742173 -400.741229 -400.778918 25.848 -1675.870089 -1686.167511 -1695.057431 -1565.497531 24286 gdb_24287 C1C2NC3=CNC=C3C12 4.00198 1.552140 1.220930 1.4008 78.96 -0.1724 0.0502 0.2226 999.1313 0.140148 -380.879559 -380.872820 -380.871876 -380.910252 28.225 -1745.886288 -1756.767294 -1766.250210 -1628.902295 24287 gdb_24288 C1C2NC3=COC=C3C12 4.06823 1.549620 1.225390 1.9271 74.60 -0.1920 0.0266 0.2185 979.7760 0.127969 -400.747319 -400.740998 -400.740053 -400.777740 26.501 -1675.175436 -1685.430188 -1694.319481 -1564.758325 24288 gdb_24289 C1C2OC2C2=CNC=C12 4.00310 1.539800 1.204480 2.9722 74.79 -0.2071 0.0371 0.2442 988.9424 0.127831 -400.766482 -400.760031 -400.759087 -400.797079 26.590 -1687.200391 -1697.373567 -1706.263487 -1576.893721 24289 gdb_24290 C1C2OC2C2=COC=C12 4.06620 1.538500 1.208820 1.7725 70.31 -0.2251 0.0112 0.2362 969.4605 0.115424 -420.632443 -420.626289 -420.625345 -420.662895 25.064 -1615.360651 -1624.831644 -1633.128568 -1511.700556 24290 gdb_24291 C1C2OC3=CNC=C3C12 4.08759 1.578040 1.239090 1.9145 74.88 -0.1883 0.0436 0.2319 973.9429 0.127583 -400.754818 -400.748291 -400.747347 -400.785383 27.116 -1679.881126 -1690.006611 -1698.896531 -1569.554376 24291 gdb_24292 C1C2OC3=COC=C3C12 4.15689 1.575430 1.243300 1.9221 70.59 -0.2080 0.0189 0.2269 954.9009 0.115388 -420.621141 -420.615031 -420.614087 -420.651449 25.344 -1608.268544 -1617.767148 -1626.064072 -1504.518088 24292 gdb_24293 C1C2CN3C=CC=C3C12 3.90217 1.587950 1.238300 2.1721 82.57 -0.1887 0.0441 0.2329 1008.3370 0.151909 -364.844634 -364.838025 -364.837080 -364.875432 27.456 -1872.574707 -1884.426470 -1894.501754 -1749.279229 24293 gdb_24294 C1C2CN3C=CC=C3N12 3.93914 1.658940 1.278040 2.8392 78.80 -0.1893 0.0407 0.2300 968.3092 0.139984 -380.877323 -380.870835 -380.869891 -380.908033 26.632 -1744.483178 -1755.521688 -1765.004604 -1627.509852 24294 gdb_24295 C1C2CN3C=CN=C3C12 3.94241 1.633140 1.268940 3.8758 77.59 -0.2074 0.0323 0.2397 974.5422 0.140724 -380.904406 -380.898022 -380.897078 -380.935047 26.115 -1761.478004 -1772.581776 -1782.064692 -1644.461381 24295 gdb_24296 C1C2CN3C=CN=C3N12 3.97547 1.712160 1.312290 4.7971 73.80 -0.2088 0.0295 0.2383 934.2800 0.128809 -396.937041 -396.930781 -396.929837 -396.967597 25.255 -1633.352589 -1643.644991 -1652.534911 -1522.660001 24296 gdb_24297 C1C2CN3C=NC=C3C12 4.01542 1.583100 1.245700 4.3037 77.67 -0.2079 0.0314 0.2393 984.5901 0.140886 -380.901992 -380.895618 -380.894674 -380.932658 25.990 -1759.963197 -1771.073244 -1780.556160 -1642.962262 24297 gdb_24298 C1C2NC2C2=CC=CN12 3.99824 1.594660 1.240560 2.7858 79.53 -0.1938 0.0367 0.2305 987.6429 0.140490 -380.883286 -380.876846 -380.875902 -380.913958 26.601 -1748.225014 -1759.293645 -1768.776561 -1631.227843 24298 gdb_24299 C1C2NC2C2=CN=CN12 4.11999 1.590080 1.248420 4.8414 74.55 -0.2132 0.0248 0.2381 963.6446 0.129449 -396.940440 -396.934230 -396.933286 -396.970992 25.142 -1635.485492 -1645.809270 -1654.699190 -1524.790394 24299 gdb_24300 C1C2NC2C2=NC=CN12 4.04011 1.641140 1.272480 4.2064 74.47 -0.2120 0.0244 0.2364 953.5524 0.129264 -396.942277 -396.936058 -396.935114 -396.972796 25.276 -1636.638226 -1646.956356 -1655.846276 -1525.922420 24300 gdb_24301 C1C2OC2C2=CC=CN12 4.04140 1.605680 1.248290 2.3195 75.36 -0.2036 0.0224 0.2260 965.7640 0.127708 -400.766885 -400.760539 -400.759594 -400.797521 25.847 -1687.453277 -1697.692342 -1706.581634 -1577.171080 24301 gdb_24302 C1C2OC2C2=CN=CN12 4.16552 1.601280 1.256260 3.8278 70.48 -0.2238 0.0105 0.2344 941.8805 0.116638 -416.823374 -416.817254 -416.816310 -416.853893 24.395 -1574.296462 -1583.788163 -1592.085087 -1470.318220 24302 gdb_24303 C1C2OC2C2=NC=CN12 4.08554 1.652300 1.280310 4.0371 70.40 -0.2214 0.0094 0.2308 932.2185 0.116443 -416.824512 -416.818386 -416.817442 -416.854996 24.528 -1575.010567 -1584.498503 -1592.795427 -1471.010363 24303 gdb_24304 C1C2CCC3=C2N1C=C3 2.91442 2.191250 1.431240 1.9133 81.64 -0.1970 -0.0033 0.1937 911.1966 0.151561 -364.773937 -364.767491 -364.766547 -364.804503 26.872 -1828.211703 -1840.165750 -1850.241662 -1704.770643 24304 gdb_24305 C1C2CCC3=C2N1C=N3 2.93029 2.259290 1.467480 3.0971 76.94 -0.2084 -0.0213 0.1870 880.4817 0.139843 -380.824661 -380.818314 -380.817370 -380.855244 25.894 -1711.437299 -1722.564288 -1732.047204 -1594.384280 24305 gdb_24306 C1C2CNC3=C2N1C=C3 3.02379 2.216050 1.459070 1.6503 78.12 -0.1932 -0.0074 0.1857 880.2322 0.139765 -380.806300 -380.799832 -380.798888 -380.837092 26.476 -1699.915606 -1710.966667 -1720.449583 -1582.993736 24306 gdb_24307 C1C2CNC3=C2N1C=N3 3.11668 2.263100 1.502730 3.0247 73.98 -0.1949 -0.0212 0.1737 847.4756 0.128031 -396.859130 -396.852779 -396.851835 -396.889637 25.654 -1584.462735 -1594.698034 -1603.587954 -1473.739399 24307 gdb_24308 C1C2COC3=C2N1C=C3 3.06628 2.254830 1.488020 2.4173 74.13 -0.1950 -0.0165 0.1785 854.0581 0.127265 -400.680551 -400.674335 -400.673391 -400.710969 25.410 -1633.277915 -1643.598556 -1652.488476 -1522.858921 24308 gdb_24309 C1C2COC3=C2N1C=N3 3.09360 2.336370 1.533610 3.8140 69.49 -0.2068 -0.0350 0.1718 822.1685 0.115806 -416.733579 -416.727541 -416.726597 -416.763862 24.256 -1517.949291 -1527.492448 -1535.789372 -1413.822958 24309 gdb_24310 C1C2NCC3=C2N1C=N3 3.02464 2.304980 1.500490 2.8095 73.85 -0.2079 -0.0277 0.1802 848.5249 0.128381 -396.861715 -396.855506 -396.854561 -396.892040 25.381 -1586.084846 -1596.409251 -1605.298544 -1475.247304 24310 gdb_24311 C1C2OCC3=C2N1C=C3 3.09583 2.228240 1.482800 1.1129 74.27 -0.2137 -0.0225 0.1911 855.6265 0.127486 -400.687348 -400.681170 -400.680226 -400.717679 25.296 -1637.543094 -1647.887580 -1656.777500 -1527.069507 24311 gdb_24312 C1C2OCC3=C2N1C=N3 3.11034 2.302490 1.523850 1.9251 69.76 -0.2267 -0.0402 0.1865 824.6433 0.115803 -416.737619 -416.731573 -416.730629 -416.767889 24.286 -1520.484427 -1530.022564 -1538.319488 -1416.349936 24312 gdb_24313 C1C2CCC3=CC=C1N23 2.71571 2.363930 1.463400 2.1936 82.71 -0.1841 0.0002 0.1843 900.4025 0.151793 -364.783093 -364.776757 -364.775813 -364.813424 26.757 -1833.957176 -1845.980248 -1856.056160 -1710.368651 24313 gdb_24314 C1C2CCC3=CN=C1N23 2.78085 2.397260 1.507660 3.5707 77.56 -0.2021 -0.0171 0.1850 868.1755 0.140252 -380.836982 -380.830821 -380.829877 -380.867191 25.669 -1719.168837 -1730.412543 -1739.895459 -1601.881130 24314 gdb_24315 C1C2CCC3=NC=C1N23 2.72041 2.451000 1.503010 3.5344 77.57 -0.2021 -0.0159 0.1861 869.3242 0.140282 -380.835686 -380.829505 -380.828560 -380.865942 25.672 -1718.355585 -1729.586741 -1739.069030 -1601.097371 24315 gdb_24316 C1C2CNC3=CC=C1N23 2.76937 2.410020 1.489170 2.1857 79.15 -0.1866 -0.0097 0.1770 871.0707 0.140234 -380.813353 -380.807129 -380.806185 -380.843609 26.151 -1704.341427 -1715.545600 -1725.028516 -1587.083213 24316 gdb_24317 C1C2COC3=CC=C1N23 2.81966 2.434290 1.505100 2.6176 75.17 -0.1832 -0.0144 0.1688 849.4844 0.127359 -400.685180 -400.679046 -400.678102 -400.715413 25.394 -1636.182654 -1646.554751 -1655.444671 -1525.647571 24317 gdb_24318 C1C2COC3=CN=C1N23 2.89583 2.460040 1.547750 3.5414 70.42 -0.2019 -0.0331 0.1689 818.8627 0.115703 -416.736550 -416.730595 -416.729651 -416.766663 24.325 -1519.813620 -1529.408860 -1537.705784 -1415.580610 24318 gdb_24319 C1C2COC3=NC=C1N23 2.83389 2.521830 1.541930 4.2539 69.93 -0.2031 -0.0280 0.1751 820.8037 0.115938 -416.739628 -416.733655 -416.732710 -416.769817 24.197 -1521.745093 -1531.329038 -1539.625334 -1417.559774 24319 gdb_24320 c1ccc2c[nH]cc2c1 3.90582 1.610430 1.140280 2.6893 87.37 -0.1769 -0.0154 0.1615 1012.3447 0.129333 -363.699057 -363.692794 -363.691850 -363.729327 26.500 -1781.566449 -1791.858225 -1800.748145 -1671.310608 24320 gdb_24321 c1cc2c[nH]cc2nc1 3.94645 1.671440 1.174150 3.3966 83.19 -0.1922 -0.0336 0.1586 974.2950 0.117883 -379.748128 -379.742072 -379.741128 -379.778278 25.249 -1663.754772 -1673.287261 -1681.584185 -1559.801004 24321 gdb_24322 c1cncc2c1c[nH]c2 4.04979 1.616170 1.155170 4.8738 82.36 -0.1932 -0.0303 0.1629 983.5834 0.117946 -379.746988 -379.740899 -379.739955 -379.777203 25.213 -1663.039412 -1672.551193 -1680.848117 -1559.126432 24322 gdb_24323 c1c2cncnc2c[nH]1 4.10075 1.675710 1.189600 5.1695 77.77 -0.2092 -0.0481 0.1611 946.1393 0.106366 -395.798794 -395.792874 -395.791930 -395.828920 24.087 -1546.943972 -1555.672622 -1563.376550 -1449.352517 24323 gdb_24324 c1cnc2c[nH]cc2n1 3.98128 1.732590 1.207230 2.9741 79.40 -0.2063 -0.0556 0.1507 938.1426 0.106097 -395.793087 -395.787209 -395.786265 -395.823130 24.174 -1543.362778 -1552.117784 -1559.821712 -1445.719240 24324 gdb_24325 c1ccc2cocc2c1 3.95060 1.609530 1.143610 0.3088 82.62 -0.1930 -0.0403 0.1527 993.5999 0.116607 -383.560624 -383.554543 -383.553599 -383.590845 25.280 -1706.969435 -1716.486864 -1724.783788 -1603.420409 24325 gdb_24326 c1cc2cocc2nc1 3.99163 1.670550 1.177680 2.1062 78.42 -0.2090 -0.0582 0.1508 955.8715 0.105078 -399.607997 -399.602110 -399.601166 -399.638105 24.075 -1588.092247 -1596.842233 -1604.546161 -1490.849687 24326 gdb_24327 c1cncc2c1coc2 4.10134 1.613740 1.158080 1.9740 77.76 -0.2100 -0.0563 0.1537 965.3475 0.105072 -399.606524 -399.600587 -399.599643 -399.636706 24.111 -1587.167926 -1595.886536 -1603.590464 -1489.971802 24327 gdb_24328 c1c2cocc2ncn1 4.15344 1.673020 1.192630 2.4651 73.17 -0.2268 -0.0740 0.1528 928.2649 0.093416 -415.656533 -415.650753 -415.649809 -415.686635 23.027 -1469.944853 -1477.872801 -1484.983733 -1379.075902 24328 gdb_24329 c1cnc2cocc2n1 4.02620 1.731250 1.210670 0.1166 74.56 -0.2236 -0.0799 0.1437 920.1879 0.093204 -415.650976 -415.645249 -415.644305 -415.680987 23.065 -1466.457785 -1474.418992 -1481.529924 -1375.531731 24329 gdb_24330 c1c2c(c[nH]1)CC=CC2 3.50707 1.533340 1.080850 1.8371 83.32 -0.1951 0.0416 0.2367 1087.6529 0.151545 -364.868499 -364.861342 -364.860398 -364.900115 28.918 -1887.550210 -1899.058097 -1909.134009 -1764.768034 24330 gdb_24331 c1c2c(co1)CC=CC2 3.54710 1.530800 1.083360 0.8792 78.77 -0.2134 0.0198 0.2332 1068.8107 0.139180 -384.736086 -384.729214 -384.728270 -384.767624 27.399 -1816.730799 -1827.528974 -1837.011890 -1700.637241 24331 gdb_24332 c1c2c(c[nH]1)NC=NC2 3.77900 1.575380 1.123050 3.9803 77.12 -0.1826 0.0321 0.2147 1019.4484 0.128815 -396.974038 -396.966967 -396.966023 -397.005445 27.967 -1656.568539 -1666.352032 -1675.241952 -1546.409962 24332 gdb_24333 c1c2c(co1)NC=NC2 3.83715 1.569940 1.123640 2.0767 72.87 -0.2021 0.0109 0.2130 1001.8367 0.116443 -416.841334 -416.834567 -416.833622 -416.872718 26.381 -1585.566523 -1594.652226 -1602.948523 -1482.131077 24333 gdb_24334 c1c2c(c[nH]1)OC=NC2 3.79671 1.614750 1.140790 3.5302 72.21 -0.2048 0.0223 0.2271 992.6767 0.116592 -416.847956 -416.841279 -416.840335 -416.879091 26.304 -1589.721888 -1598.864067 -1607.160991 -1486.130192 24334 gdb_24335 c1c2c(co1)OC=NC2 3.84729 1.611860 1.143870 0.7806 68.00 -0.2245 0.0022 0.2267 974.1386 0.104216 -436.713405 -436.707069 -436.706125 -436.744341 24.704 -1517.560863 -1526.028469 -1533.732397 -1420.581857 24335 gdb_24336 c1c2c(c[nH]1)C=CCC2 3.56523 1.526990 1.100710 1.9644 87.00 -0.1876 0.0122 0.1998 1079.8858 0.151961 -364.872590 -364.865568 -364.864624 -364.903690 28.887 -1890.117349 -1901.709950 -1911.785862 -1767.011378 24336 gdb_24337 c1c2c(co1)C=CCC2 3.60394 1.525200 1.103330 1.0062 82.05 -0.2071 -0.0058 0.2013 1060.9974 0.139651 -384.740024 -384.733313 -384.732368 -384.770985 27.310 -1819.201929 -1830.101133 -1839.583422 -1702.746299 24337 gdb_24338 c1c2c(c[nH]1)NCC=C2 3.64769 1.570170 1.124090 1.8280 83.42 -0.1863 0.0089 0.1952 1043.9973 0.140409 -380.908920 -380.901924 -380.900980 -380.940040 28.555 -1764.310579 -1775.030316 -1784.513232 -1647.594533 24338 gdb_24339 c1c2c(co1)NCC=C2 3.69742 1.562770 1.119860 1.6045 78.68 -0.2003 -0.0085 0.1918 1029.3848 0.127881 -400.776046 -400.769217 -400.768273 -400.807374 27.196 -1693.201887 -1703.137865 -1712.027785 -1583.353927 24339 gdb_24340 c1c2c(c[nH]1)OCC=C2 3.70923 1.605030 1.140180 1.9583 80.07 -0.1876 0.0019 0.1895 1017.4208 0.127687 -400.786132 -400.779247 -400.778303 -400.817223 27.650 -1699.530943 -1709.431780 -1718.321700 -1589.534263 24340 gdb_24341 c1c2c(co1)OCC=C2 3.75372 1.600280 1.139320 1.7782 75.38 -0.2095 -0.0167 0.1928 1000.9974 0.115424 -420.652582 -420.646039 -420.645095 -420.683546 25.972 -1627.998054 -1637.224947 -1645.521871 -1524.659245 24341 gdb_24342 c1c2c(c[nH]1)N=COC2 3.83106 1.594240 1.137350 3.3181 74.52 -0.1971 0.0098 0.2069 994.9714 0.116666 -416.851716 -416.844978 -416.844033 -416.883149 26.165 -1592.081322 -1601.185222 -1609.481519 -1488.676624 24342 gdb_24343 c1c2c(co1)N=COC2 3.88265 1.590560 1.138340 2.0908 70.03 -0.2173 -0.0086 0.2087 977.2646 0.104240 -436.717380 -436.710918 -436.709974 -436.748895 24.617 -1520.055211 -1528.443752 -1536.147680 -1423.439533 24343 gdb_24344 c1c2c(c[nH]1)COCC2 3.51696 1.485960 1.083490 2.8015 78.10 -0.2000 0.0418 0.2418 1086.0736 0.151692 -401.989094 -401.981947 -401.981003 -402.020520 28.766 -1826.548805 -1838.062340 -1848.138252 -1703.391378 24344 gdb_24345 c1c2c(co1)COCC2 3.55922 1.483320 1.086160 0.8728 73.57 -0.2182 0.0157 0.2339 1066.8882 0.139302 -421.856180 -421.849329 -421.848385 -421.887460 27.258 -1755.415012 -1766.225737 -1775.708653 -1638.903533 24345 gdb_24346 c1c2c(c[nH]1)CCCC2 3.32181 1.465770 1.061020 1.5404 85.27 -0.1924 0.0480 0.2404 1142.9310 0.175626 -366.074954 -366.067556 -366.066612 -366.106535 30.385 -2016.759960 -2029.893724 -2041.155628 -1880.584860 24346 gdb_24347 c1c2c(co1)CCCC2 3.35827 1.463240 1.063390 1.1959 80.61 -0.2103 0.0223 0.2326 1123.7011 0.163270 -385.942982 -385.935879 -385.934935 -385.974434 28.865 -1946.217281 -1958.647607 -1969.316515 -1816.698796 24347 gdb_24348 c1c2c(c[nH]1)NCCC2 3.38918 1.507740 1.085940 1.4278 82.08 -0.1724 0.0499 0.2223 1105.3947 0.164041 -382.113150 -382.105742 -382.104797 -382.144723 30.269 -1892.124123 -1904.362431 -1915.030711 -1762.321376 24348 gdb_24349 c1c2c(c[nH]1)NCCN2 3.45509 1.549950 1.109400 0.6433 78.75 -0.1720 0.0518 0.2238 1069.2245 0.152595 -398.150406 -398.143068 -398.142124 -398.181879 29.931 -1766.898427 -1778.291480 -1788.367392 -1643.410303 24349 gdb_24350 c1c2c(co1)NCCC2 3.43344 1.504310 1.089040 2.0281 77.70 -0.1863 0.0269 0.2132 1086.3061 0.151604 -401.981552 -401.974382 -401.973438 -402.013089 28.889 -1821.816132 -1833.315234 -1843.391146 -1698.728359 24350 gdb_24351 c1c2c(co1)NCCN2 3.50512 1.544880 1.110990 2.2048 74.48 -0.1859 0.0281 0.2140 1051.2334 0.140171 -418.018504 -418.011448 -418.010504 -418.049912 28.476 -1696.399673 -1707.081131 -1716.564047 -1579.608325 24351 gdb_24352 c1c2c(c[nH]1)OCCC2 3.43294 1.545060 1.105650 1.5992 78.36 -0.1824 0.0479 0.2302 1075.4495 0.151567 -401.991516 -401.984327 -401.983383 -402.022892 29.130 -1828.068631 -1839.555811 -1849.631723 -1704.879830 24352 gdb_24353 c1c2c(c[nH]1)OCCN2 3.49921 1.588150 1.129800 1.5569 75.02 -0.1809 0.0500 0.2310 1039.5246 0.140039 -418.027752 -418.020599 -418.019654 -418.059064 28.867 -1702.202876 -1712.823466 -1722.305755 -1585.351288 24353 gdb_24354 c1c2c(c[nH]1)OCCO2 3.54013 1.626730 1.149820 0.7392 71.23 -0.1889 0.0499 0.2388 1010.6016 0.127392 -437.904362 -437.897353 -437.896409 -437.935574 27.898 -1637.045479 -1646.867878 -1655.757798 -1526.868704 24354 gdb_24355 c1c2c(co1)OCCC2 3.47524 1.541690 1.108180 2.2375 73.98 -0.2011 0.0227 0.2238 1056.7534 0.139317 -421.858797 -421.851966 -421.851022 -421.889990 27.457 -1757.057203 -1767.880478 -1777.363394 -1640.491131 24355 gdb_24356 c1c2c(co1)OCCN2 3.54935 1.583710 1.132130 2.6663 70.84 -0.1960 0.0261 0.2220 1021.3139 0.127792 -437.895130 -437.888350 -437.887406 -437.926242 27.216 -1631.252316 -1641.218414 -1650.108334 -1521.012790 24356 gdb_24357 c1c2c(co1)OCCO2 3.58905 1.622560 1.152470 2.0776 67.15 -0.2059 0.0249 0.2307 992.4418 0.115337 -457.771000 -457.764467 -457.763523 -457.801906 26.007 -1565.630562 -1574.863102 -1583.160026 -1461.999334 24357 gdb_24358 c1c2c(c[nH]1)OCOC2 3.65087 1.566240 1.129930 2.8293 70.73 -0.1936 0.0390 0.2326 1019.4286 0.127952 -437.910849 -437.903994 -437.903050 -437.941994 27.274 -1641.116130 -1651.035165 -1659.925085 -1530.897312 24358 gdb_24359 c1c2c(co1)OCOC2 3.69995 1.562810 1.132700 1.5653 66.51 -0.2123 0.0134 0.2258 1000.8912 0.115634 -457.776960 -457.770454 -457.769510 -457.807920 25.636 -1569.370516 -1578.619999 -1586.916923 -1465.773173 24359 gdb_24360 c1c[nH]c2c1CCC=C2 3.55408 1.549460 1.108950 1.4784 88.20 -0.1756 -0.0015 0.1741 1074.6474 0.151813 -364.872807 -364.865784 -364.864839 -364.903927 28.839 -1890.253518 -1901.845492 -1911.920777 -1767.160098 24360 gdb_24361 c1[nH]c2c(n1)CCC=C2 3.59147 1.588170 1.130940 3.0745 82.79 -0.1887 -0.0109 0.1777 1041.4124 0.140469 -380.932203 -380.925398 -380.924454 -380.963223 27.490 -1778.920872 -1789.760462 -1799.243378 -1662.142074 24361 gdb_24362 c1coc2c1CCC=C2 3.58467 1.570260 1.121020 0.9466 83.53 -0.1899 -0.0173 0.1726 1051.2369 0.139306 -384.740818 -384.734053 -384.733108 -384.771835 27.400 -1819.700171 -1830.565490 -1840.047778 -1703.279682 24362 gdb_24363 c1nc2c(o1)C=CCC2 3.61795 1.608760 1.142310 1.5992 78.29 -0.2042 -0.0281 0.1761 1018.9422 0.127913 -400.801171 -400.794582 -400.793638 -400.832119 26.170 -1708.968051 -1719.054630 -1727.944550 -1598.881637 24363 gdb_24364 c1c[nH]c2c1NCC=C2 3.64306 1.595670 1.137660 1.8963 84.81 -0.1706 -0.0009 0.1696 1035.8683 0.140199 -380.909905 -380.902914 -380.901970 -380.940976 28.574 -1764.928676 -1775.651550 -1785.134466 -1648.181881 24364 gdb_24365 c1[nH]c2c(n1)NCC=C2 3.72442 1.636550 1.158760 2.5375 80.30 -0.1630 -0.0063 0.1567 1003.7161 0.129004 -396.973348 -396.966557 -396.965613 -397.004323 27.255 -1656.135558 -1666.094753 -1674.984673 -1545.705897 24365 gdb_24366 c1coc2c1NCC=C2 3.67610 1.616580 1.149830 1.2339 80.26 -0.1817 -0.0158 0.1659 1012.9527 0.127674 -400.777683 -400.770947 -400.770002 -400.808668 27.157 -1694.229119 -1704.223455 -1713.112748 -1584.165923 24366 gdb_24367 c1nc2c(o1)C=CCN2 3.75436 1.656870 1.170430 1.3468 75.85 -0.1769 -0.0233 0.1536 981.4274 0.116458 -416.841587 -416.835024 -416.834080 -416.872494 25.897 -1585.725283 -1594.938998 -1603.235922 -1481.990515 24367 gdb_24368 c1coc2c1CNC=N2 3.74987 1.662740 1.160240 3.9769 75.12 -0.1811 -0.0060 0.1751 982.7900 0.116879 -416.850886 -416.844249 -416.843305 -416.882080 25.797 -1591.560489 -1600.727768 -1609.024692 -1488.005817 24368 gdb_24369 c1nc2c(o1)N=CNC2 3.78787 1.707490 1.185630 3.4065 70.06 -0.1961 -0.0174 0.1787 949.4560 0.105684 -432.911147 -432.904773 -432.903829 -432.942096 24.421 -1480.770638 -1489.213771 -1496.917699 -1383.439599 24369 gdb_24370 c1c[nH]c2c1OCC=C2 3.69559 1.635280 1.157760 2.5298 81.14 -0.1733 -0.0077 0.1656 1007.0854 0.127645 -400.785922 -400.779102 -400.778158 -400.816903 27.520 -1699.399166 -1709.340791 -1718.230711 -1589.333460 24370 gdb_24371 c1[nH]c2c(n1)OCC=C2 3.75059 1.680100 1.184060 4.2366 75.92 -0.1838 -0.0177 0.1661 973.4797 0.116449 -416.846846 -416.840285 -416.839341 -416.877699 26.021 -1589.025353 -1598.240323 -1606.537247 -1485.256700 24371 gdb_24372 c1coc2c1OCC=C2 3.72364 1.657210 1.170140 0.4514 76.62 -0.1869 -0.0236 0.1633 984.3349 0.115202 -420.652733 -420.646220 -420.645276 -420.683580 25.963 -1628.092808 -1637.338526 -1645.635450 -1524.680580 24372 gdb_24373 c1nc2c(o1)C=CCO2 3.77520 1.701860 1.195900 2.4083 71.53 -0.1987 -0.0353 0.1634 951.5492 0.103887 -436.714005 -436.707679 -436.706735 -436.744778 24.653 -1517.937368 -1526.411250 -1534.115178 -1420.856079 24373 gdb_24374 c1c[nH]c2c1COC=N2 3.81252 1.623820 1.146920 1.1846 75.16 -0.1850 -0.0046 0.1803 989.2316 0.116682 -416.856213 -416.849455 -416.848511 -416.888005 25.991 -1594.903230 -1603.994580 -1612.291504 -1491.723807 24374 gdb_24375 c1coc2c1COC=N2 3.86080 1.646600 1.162670 2.5589 70.77 -0.2010 -0.0230 0.1780 965.1204 0.104172 -436.721527 -436.715065 -436.714121 -436.752926 24.548 -1522.657491 -1531.046031 -1538.749959 -1425.969022 24375 gdb_24376 c1[nH]c2c(n1)COC=N2 3.85247 1.668670 1.172880 1.5375 69.94 -0.2001 -0.0152 0.1850 955.3064 0.105431 -432.913706 -432.907236 -432.906292 -432.945018 24.586 -1482.376433 -1490.759326 -1498.463254 -1385.273181 24376 gdb_24377 c1nc2c(o1)N=COC2 3.89830 1.690890 1.188120 1.0718 65.73 -0.2175 -0.0348 0.1827 932.1521 0.092842 -452.779887 -452.773659 -452.772715 -452.810986 23.268 -1410.674745 -1418.320942 -1425.431874 -1320.175397 24377 gdb_24378 c1c[nH]c2c1CC=CC2 3.49499 1.560830 1.093280 1.6855 83.44 -0.1906 0.0349 0.2256 1079.5820 0.151577 -364.871133 -364.864031 -364.863087 -364.902504 28.803 -1889.203068 -1900.745469 -1910.821381 -1766.267153 24378 gdb_24379 c1[nH]c2c(n1)CC=CC2 3.53326 1.602250 1.117310 3.3553 79.05 -0.2069 0.0287 0.2355 1044.9118 0.140382 -380.932175 -380.925344 -380.924400 -380.963345 27.361 -1778.903301 -1789.726577 -1799.209493 -1662.218630 24379 gdb_24380 c1coc2c1CC=CC2 3.52746 1.584310 1.107980 0.6732 79.12 -0.2079 0.0228 0.2307 1054.2294 0.139174 -384.740801 -384.734007 -384.733062 -384.771967 27.315 -1819.689504 -1830.536624 -1840.018913 -1703.362513 24380 gdb_24381 c1nc2c(o1)CC=CC2 3.56274 1.625320 1.131510 1.6961 74.81 -0.2263 0.0083 0.2346 1020.5534 0.127909 -400.802616 -400.796043 -400.795099 -400.833623 26.009 -1709.874801 -1719.971421 -1728.861341 -1599.825410 24381 gdb_24382 c1coc2c1CN=CN2 3.78636 1.631160 1.150840 1.8854 72.65 -0.1883 0.0060 0.1944 987.8212 0.116339 -416.841733 -416.835055 -416.834110 -416.872850 26.246 -1585.816899 -1594.958451 -1603.254747 -1482.213909 24382 gdb_24383 c1[nH]c2c(n1)CN=CN2 3.78094 1.648460 1.157870 5.4527 72.39 -0.1893 0.0131 0.2024 979.9960 0.117395 -413.028794 -413.022070 -413.021125 -413.059924 26.350 -1542.324251 -1551.436309 -1559.732605 -1438.369227 24383 gdb_24384 c1nc2c(o1)NC=NC2 3.81850 1.674670 1.174460 3.2317 68.36 -0.2034 -0.0061 0.1973 955.3202 0.104867 -432.900082 -432.893602 -432.892657 -432.931092 25.008 -1473.827251 -1482.203868 -1489.907169 -1376.534490 24384 gdb_24385 c1c[nH]c2c1NC=NC2 3.74350 1.607070 1.134850 2.3728 76.64 -0.1755 0.0298 0.2053 1012.3591 0.128847 -396.974527 -396.967508 -396.966564 -397.005884 27.736 -1656.875391 -1666.691514 -1675.581434 -1546.685438 24385 gdb_24386 c1[nH]c2c(n1)NC=NC2 3.79444 1.652090 1.161490 2.1717 72.31 -0.1858 0.0202 0.2059 977.7085 0.117641 -413.037192 -413.030434 -413.029490 -413.068419 26.232 -1547.594071 -1556.684794 -1564.981718 -1443.699916 24386 gdb_24387 c1coc2c1NC=NC2 3.77141 1.632400 1.149510 3.0174 72.27 -0.1913 0.0101 0.2014 987.9769 0.116349 -416.841369 -416.834652 -416.833708 -416.872550 26.245 -1585.588486 -1594.705564 -1603.002488 -1482.025656 24387 gdb_24388 c1nc2c(o1)CN=CN2 3.81872 1.677110 1.175710 1.1228 68.04 -0.2027 -0.0048 0.1979 954.2590 0.105021 -432.904238 -432.897711 -432.896767 -432.935334 24.933 -1476.435178 -1484.782303 -1492.486231 -1379.196384 24388 gdb_24389 c1c[nH]c2c1CN=CO2 3.77145 1.646860 1.154370 2.5413 71.74 -0.1917 0.0118 0.2035 985.4547 0.116428 -416.847699 -416.841004 -416.840059 -416.878814 26.344 -1589.560618 -1598.691502 -1606.987798 -1485.956372 24389 gdb_24390 c1coc2c1CN=CO2 3.81783 1.673890 1.172000 1.2882 67.49 -0.2084 -0.0042 0.2042 960.3974 0.104099 -436.715437 -436.709089 -436.708145 -436.746349 24.709 -1518.835961 -1527.296038 -1534.999966 -1421.841895 24390 gdb_24391 c1[nH]c2c(n1)CN=CO2 3.80356 1.692860 1.179910 3.5871 67.35 -0.2074 0.0029 0.2102 951.8765 0.105100 -432.904781 -432.898365 -432.897421 -432.935699 24.913 -1476.775916 -1485.192694 -1492.896622 -1379.425424 24391 gdb_24392 c1nc2c(o1)OC=NC2 3.84544 1.719600 1.196940 1.0231 63.22 -0.2256 -0.0157 0.2099 927.8591 0.092629 -452.772935 -452.766791 -452.765847 -452.803713 23.484 -1406.312302 -1414.011210 -1421.122142 -1315.611524 24392 gdb_24393 c1c[nH]c2c1OC=NC2 3.76063 1.646280 1.153100 2.8372 71.87 -0.1964 0.0175 0.2139 985.7167 0.116587 -416.848078 -416.841422 -416.840478 -416.879183 26.148 -1589.798444 -1598.953800 -1607.250724 -1486.187923 24393 gdb_24394 c1[nH]c2c(n1)OC=NC2 3.81775 1.693480 1.181600 3.9425 67.47 -0.2102 0.0076 0.2178 951.1778 0.105445 -432.908890 -432.902537 -432.901592 -432.939776 24.583 -1479.354350 -1487.810661 -1495.513962 -1381.983778 24394 gdb_24395 c1coc2c1OC=NC2 3.78614 1.672830 1.168520 1.4330 67.62 -0.2133 0.0001 0.2134 961.3184 0.104102 -436.714260 -436.707922 -436.706978 -436.745168 24.641 -1518.097383 -1526.563735 -1534.267663 -1421.100807 24395 gdb_24396 c1nc2c(o1)CN=CO2 3.84019 1.719740 1.196530 1.5090 63.34 -0.2288 -0.0148 0.2140 927.7339 0.092827 -452.775253 -452.769142 -452.768198 -452.806009 23.275 -1407.766868 -1415.486484 -1422.597416 -1317.052285 24396 gdb_24397 c1[nH]c2c(n1)C=CCC2 3.59220 1.586260 1.128820 3.8275 81.54 -0.1890 0.0002 0.1892 1042.8304 0.140560 -380.931257 -380.924459 -380.923515 -380.962283 27.411 -1778.327248 -1789.171231 -1798.654147 -1661.552216 24397 gdb_24398 c1nc2c(o1)CCC=C2 3.61719 1.607260 1.140380 2.0973 76.62 -0.2055 -0.0172 0.1883 1020.0242 0.127945 -400.800094 -400.793495 -400.792550 -400.831062 26.156 -1708.292224 -1718.372528 -1727.261821 -1598.218360 24398 gdb_24399 c1c[nH]c2c1C=CCC2 3.55547 1.548600 1.107770 2.1671 86.24 -0.1782 0.0094 0.1875 1075.2927 0.151864 -364.871990 -364.864968 -364.864024 -364.903123 28.793 -1889.740843 -1901.333445 -1911.409357 -1766.655581 24399 gdb_24400 c1coc2c1C=CCC2 3.58396 1.569970 1.120080 0.4273 81.14 -0.1935 -0.0071 0.1864 1051.5261 0.139288 -384.739715 -384.732930 -384.731985 -384.770767 27.422 -1819.008029 -1829.860797 -1839.343086 -1702.609502 24400 gdb_24401 c1nc2c(o1)NCC=C2 3.75455 1.652950 1.165230 2.9186 74.84 -0.1764 -0.0052 0.1712 984.7385 0.116162 -416.840103 -416.833459 -416.832515 -416.871090 26.177 -1584.794060 -1593.956946 -1602.253870 -1481.109493 24401 gdb_24402 c1c[nH]c2c1C=CCN2 3.64201 1.599600 1.140750 1.7344 82.64 -0.1740 0.0097 0.1837 1034.3804 0.140439 -380.911218 -380.904314 -380.903369 -380.942194 28.336 -1765.752595 -1776.530062 -1786.012351 -1648.946187 24402 gdb_24403 c1coc2c1C=CCN2 3.72198 1.614260 1.144040 1.1255 78.95 -0.1649 0.0038 0.1687 1016.2835 0.127635 -400.781001 -400.774178 -400.773234 -400.812050 27.400 -1696.311194 -1706.250937 -1715.140857 -1586.288159 24403 gdb_24404 c1[nH]c2c(n1)N=CNC2 3.74071 1.680710 1.168090 6.3957 73.52 -0.1835 0.0106 0.1941 974.9171 0.117678 -413.035212 -413.028420 -413.027476 -413.066582 26.058 -1546.351603 -1555.420991 -1563.717915 -1442.547182 24404 gdb_24405 c1[nH]c2c(n1)C=CCO2 3.73930 1.674900 1.177720 2.8206 74.62 -0.1827 -0.0042 0.1786 977.0436 0.116293 -416.844690 -416.838092 -416.837148 -416.875587 26.160 -1587.672444 -1596.864195 -1605.161119 -1483.931401 24405 gdb_24406 c1nc2c(o1)OCC=C2 3.77971 1.699290 1.192420 1.6916 69.94 -0.1977 -0.0185 0.1792 953.9340 0.103756 -436.713343 -436.706970 -436.706026 -436.744170 24.813 -1517.521957 -1525.966346 -1533.670274 -1420.474553 24406 gdb_24407 c1c[nH]c2c1C=CCO2 3.70700 1.634530 1.155910 1.1462 78.93 -0.1716 0.0053 0.1769 1008.7350 0.127634 -400.787483 -400.780637 -400.779693 -400.818508 27.576 -1700.378708 -1710.304017 -1719.193937 -1590.340612 24407 gdb_24408 c1coc2c1C=CCO2 3.75173 1.658940 1.171130 1.4719 74.10 -0.1854 -0.0088 0.1766 984.8031 0.115233 -420.655321 -420.648771 -420.647827 -420.686208 26.036 -1629.716802 -1638.939301 -1647.236225 -1526.329674 24408 gdb_24409 c1c[nH]c2c1N=COC2 3.79568 1.620430 1.143720 3.8086 73.81 -0.1909 0.0037 0.1946 991.3311 0.116287 -416.848220 -416.841312 -416.840368 -416.881051 26.175 -1589.887550 -1598.884774 -1607.181698 -1487.360110 24409 gdb_24410 c1[nH]c2c(n1)N=COC2 3.85227 1.663160 1.170130 5.4471 69.29 -0.2034 -0.0071 0.1963 957.6080 0.105086 -432.906612 -432.900044 -432.899100 -432.938226 24.698 -1477.924885 -1486.246281 -1493.950209 -1381.011140 24410 gdb_24411 c1coc2c1N=COC2 3.82730 1.645820 1.159250 1.4377 68.91 -0.2076 -0.0147 0.1930 966.7307 0.103952 -436.714866 -436.708349 -436.707405 -436.746405 24.653 -1518.477654 -1526.831681 -1534.535609 -1421.877036 24411 gdb_24412 c1nc2c(o1)COC=N2 3.88078 1.688370 1.185250 3.2797 64.56 -0.2215 -0.0270 0.1945 933.8770 0.092615 -452.774039 -452.767761 -452.766817 -452.805259 23.343 -1407.005072 -1414.619894 -1421.730826 -1316.581653 24412 gdb_24413 c1c[nH]c2c1COCC2 3.49633 1.510110 1.093950 2.6127 78.45 -0.1957 0.0451 0.2408 1079.6874 0.151675 -401.991030 -401.983879 -401.982935 -402.022458 28.688 -1827.763662 -1839.274687 -1849.350599 -1704.607491 24413 gdb_24414 c1coc2c1COCC2 3.52741 1.530450 1.107510 0.8648 74.22 -0.2133 0.0201 0.2335 1054.9450 0.139197 -421.859853 -421.852989 -421.852045 -421.891119 27.236 -1757.719852 -1768.522420 -1778.005336 -1641.199589 24414 gdb_24415 c1[nH]c2c(n1)COCC2 3.52953 1.550380 1.118300 4.0421 74.09 -0.2127 0.0306 0.2434 1044.9371 0.140406 -418.050930 -418.044029 -418.043084 -418.082198 27.289 -1716.747280 -1727.526002 -1737.008290 -1599.868081 24415 gdb_24416 c1nc2c(o1)CCOC2 3.55765 1.569970 1.131100 1.9247 69.94 -0.2330 0.0031 0.2360 1021.3186 0.127858 -437.920415 -437.913752 -437.912807 -437.951560 25.977 -1647.118881 -1657.158398 -1666.047690 -1536.900063 24416 gdb_24417 c1c[nH]c2c1CCOC2 3.49070 1.511020 1.093790 1.9277 78.36 -0.1959 0.0444 0.2403 1080.0443 0.151585 -401.989440 -401.982263 -401.981319 -402.020902 28.737 -1826.765923 -1838.260633 -1848.336545 -1703.631087 24417 gdb_24418 c1[nH]c2c(n1)CCOC2 3.52985 1.548060 1.116940 3.1374 74.07 -0.2128 0.0302 0.2430 1045.6885 0.140306 -418.049696 -418.042771 -418.041827 -418.080996 27.339 -1715.972934 -1726.736596 -1736.219512 -1599.113815 24418 gdb_24419 c1coc2c1CCOC2 3.51837 1.533600 1.108310 1.3283 74.11 -0.2137 0.0195 0.2332 1054.9714 0.139139 -421.858171 -421.851292 -421.850348 -421.889460 27.262 -1756.664382 -1767.457537 -1776.940453 -1640.158551 24419 gdb_24420 c1nc2c(o1)COCC2 3.55420 1.570040 1.130760 1.0898 69.88 -0.2332 0.0027 0.2359 1021.7029 0.127794 -437.919066 -437.912388 -437.911443 -437.950236 26.006 -1646.272372 -1656.302475 -1665.191768 -1536.069241 24420 gdb_24421 c1c[nH]c2c1CCCC2 3.30106 1.491490 1.071790 1.6981 85.60 -0.1880 0.0512 0.2392 1135.8444 0.175663 -366.077554 -366.070169 -366.069224 -366.109106 30.276 -2018.391484 -2031.533405 -2042.794681 -1882.198185 24421 gdb_24422 c1[nH]c2c(n1)CCCC2 3.33211 1.529390 1.094450 3.4465 81.20 -0.2044 0.0375 0.2419 1100.9381 0.164432 -382.138825 -382.131691 -382.130747 -382.170220 28.866 -1908.235416 -1920.645662 -1931.314570 -1778.320973 24422 gdb_24423 c1coc2c1CCCC2 3.32737 1.512520 1.085200 0.8560 81.28 -0.2051 0.0272 0.2323 1110.6492 0.163233 -385.947536 -385.940442 -385.939498 -385.978928 28.805 -1949.074957 -1961.510930 -1972.179838 -1819.518821 24423 gdb_24424 c1nc2c(o1)CCCC2 3.35519 1.550030 1.107200 1.9439 76.93 -0.2241 0.0109 0.2351 1076.8019 0.151944 -402.009680 -402.002787 -402.001843 -402.040955 27.533 -1839.466705 -1851.139627 -1861.215539 -1716.214525 24424 gdb_24425 c1c[nH]c2c1CCCN2 3.37061 1.536130 1.098460 1.6011 82.12 -0.1722 0.0552 0.2274 1097.5110 0.164281 -382.116805 -382.109514 -382.108570 -382.148203 29.892 -1894.417668 -1906.729395 -1917.398303 -1764.505107 24425 gdb_24426 c1coc2c1CCCN2 3.40666 1.558320 1.113170 1.6943 78.16 -0.1808 0.0359 0.2167 1072.4732 0.151741 -401.987969 -401.980923 -401.979979 -402.019285 28.562 -1825.842857 -1837.419771 -1847.495683 -1702.616405 24426 gdb_24427 c1nc2c(o1)NCCC2 3.43320 1.598000 1.135690 2.6063 73.93 -0.1976 0.0183 0.2159 1038.8880 0.140443 -418.049173 -418.042351 -418.041406 -418.080346 27.248 -1715.644747 -1726.473042 -1735.955330 -1598.705934 24427 gdb_24428 c1c[nH]c2c1NCCC2 3.36188 1.535750 1.097270 2.0349 82.30 -0.1706 0.0527 0.2233 1098.0458 0.164121 -382.115178 -382.107819 -382.106875 -382.146663 30.064 -1893.396711 -1905.665767 -1916.334675 -1763.538743 24428 gdb_24429 c1[nH]c2c(n1)NCCC2 3.40003 1.577990 1.123310 3.5191 78.06 -0.1761 0.0393 0.2154 1062.3401 0.152860 -398.178629 -398.171491 -398.170546 -398.209997 28.738 -1784.608613 -1796.127168 -1806.202453 -1661.054601 24429 gdb_24430 c1coc2c1NCCC2 3.38776 1.558230 1.111200 1.4884 78.05 -0.1860 0.0293 0.2152 1072.9391 0.151780 -401.985105 -401.978083 -401.977139 -402.016393 28.499 -1824.045671 -1835.637645 -1845.713557 -1700.801649 24430 gdb_24431 c1nc2c(o1)CCCN2 3.42310 1.599860 1.136200 2.3850 73.84 -0.1936 0.0131 0.2067 1038.4351 0.140441 -418.049166 -418.042305 -418.041361 -418.080379 27.314 -1715.640354 -1726.444176 -1735.927092 -1598.726642 24431 gdb_24432 c1coc2c1NCCN2 3.46248 1.606280 1.139480 1.7241 74.68 -0.1764 0.0351 0.2114 1035.1016 0.140480 -418.024195 -418.017306 -418.016362 -418.055340 28.002 -1699.970827 -1710.757079 -1720.239995 -1583.014444 24432 gdb_24433 c1nc2c(o1)NCCN2 3.49535 1.650750 1.165780 2.6442 70.48 -0.1874 0.0167 0.2041 1000.5725 0.129162 -434.086929 -434.080237 -434.079293 -434.117978 26.723 -1590.732805 -1600.753496 -1609.643416 -1480.093556 24433 gdb_24434 c1c[nH]c2c1NCCN2 3.42653 1.583090 1.124610 1.6583 78.66 -0.1658 0.0560 0.2218 1059.8905 0.152846 -398.153569 -398.146342 -398.145398 -398.184884 29.551 -1768.883238 -1780.345944 -1790.421856 -1645.295968 24434 gdb_24435 c1[nH]c2c(n1)NCCN2 3.46168 1.628210 1.151940 3.2681 74.44 -0.1739 0.0419 0.2158 1024.2295 0.141637 -414.215970 -414.209009 -414.208065 -414.247131 28.121 -1659.436255 -1670.176699 -1679.659615 -1542.129723 24435 gdb_24436 c1c[nH]c2c1CCCO2 3.41285 1.575090 1.118360 0.8781 78.01 -0.1740 0.0622 0.2363 1068.0609 0.151573 -401.994711 -401.987524 -401.986580 -402.026074 29.069 -1830.073523 -1841.561957 -1851.637869 -1706.876563 24436 gdb_24437 c1coc2c1CCCO2 3.45011 1.599690 1.134600 2.1421 73.85 -0.1898 0.0368 0.2266 1042.6473 0.139334 -421.864567 -421.857738 -421.856793 -421.895723 27.401 -1760.677930 -1771.502460 -1780.984749 -1644.088640 24437 gdb_24438 c1[nH]c2c(n1)CCCO2 3.43884 1.616660 1.141690 2.6450 73.83 -0.1900 0.0451 0.2351 1033.9408 0.140353 -418.054089 -418.047190 -418.046246 -418.085265 27.593 -1718.729581 -1729.509558 -1738.992474 -1601.792651 24438 gdb_24439 c1nc2c(o1)OCCC2 3.47199 1.640970 1.157270 2.2097 69.73 -0.2073 0.0174 0.2247 1009.6139 0.127976 -437.924606 -437.917989 -437.917044 -437.955638 26.124 -1649.748771 -1659.817153 -1668.706446 -1539.459045 24439 gdb_24440 c1c[nH]c2c1OCCC2 3.39999 1.574990 1.117280 2.7437 78.48 -0.1793 0.0479 0.2272 1068.0185 0.151586 -401.992789 -401.985612 -401.984668 -402.024150 28.992 -1828.867450 -1840.362160 -1850.438072 -1705.669236 24440 gdb_24441 c1[nH]c2c(n1)OCCC2 3.44305 1.619620 1.144300 4.6207 74.08 -0.1916 0.0323 0.2238 1032.5203 0.140548 -418.055484 -418.048621 -418.047677 -418.086638 27.388 -1719.604956 -1730.407523 -1739.890439 -1602.654221 24441 gdb_24442 c1coc2c1OCCC2 3.42180 1.598430 1.131190 1.2247 74.27 -0.1961 0.0240 0.2201 1043.3109 0.139295 -421.861830 -421.855018 -421.854074 -421.892976 27.347 -1758.960438 -1769.795636 -1779.278552 -1642.364873 24442 gdb_24443 c1nc2c(o1)CCCO2 3.46195 1.642700 1.157500 3.0536 69.92 -0.2101 0.0057 0.2158 1008.8840 0.128107 -437.924902 -437.918309 -437.917365 -437.955922 25.970 -1649.934514 -1660.017956 -1668.907876 -1539.637257 24443 gdb_24444 c1c[nH]c2c1NCCO2 3.46954 1.621240 1.143640 1.6076 74.52 -0.1671 0.0616 0.2286 1031.5682 0.140108 -418.029576 -418.022468 -418.021524 -418.060827 28.703 -1703.347453 -1713.996280 -1723.479196 -1586.457586 24444 gdb_24445 c1coc2c1NCCO2 3.50644 1.647820 1.160830 2.3614 70.38 -0.1817 0.0357 0.2174 1006.0576 0.127944 -437.898996 -437.892292 -437.891348 -437.930001 26.948 -1633.678266 -1643.692055 -1652.581975 -1523.371596 24445 gdb_24446 c1[nH]c2c(n1)NCCO2 3.50524 1.666520 1.169650 3.0931 70.43 -0.1767 0.0436 0.2203 996.9594 0.128917 -434.090404 -434.083598 -434.082653 -434.121457 27.213 -1592.913399 -1602.862554 -1611.751846 -1482.276659 24446 gdb_24447 c1nc2c(o1)OCCN2 3.53789 1.692970 1.186220 2.6819 66.33 -0.1930 0.0155 0.2085 972.4975 0.116577 -453.960093 -453.953594 -453.952650 -453.990986 25.681 -1523.413012 -1532.666260 -1540.963184 -1419.413435 24447 gdb_24448 c1coc2c1OCCN2 3.49833 1.646290 1.159850 1.8861 70.94 -0.1820 0.0289 0.2109 1006.0360 0.127883 -437.899203 -437.892503 -437.891559 -437.930212 26.927 -1633.808160 -1643.824459 -1652.714379 -1523.504001 24448 gdb_24449 c1nc2c(o1)NCCO2 3.53562 1.694080 1.187800 3.3474 66.69 -0.1965 0.0093 0.2057 971.4861 0.116659 -453.961198 -453.954731 -453.953787 -453.992066 25.530 -1524.106409 -1533.379737 -1541.676661 -1420.091145 24449 gdb_24450 c1c[nH]c2c1OCCN2 3.46403 1.622230 1.144750 2.5987 74.89 -0.1704 0.0510 0.2214 1030.6270 0.140204 -418.029588 -418.022522 -418.021578 -418.060806 28.537 -1703.354983 -1714.030166 -1723.513082 -1586.444408 24450 gdb_24451 c1c[nH]c2c1OCCO2 3.50584 1.660660 1.163220 1.8255 70.69 -0.1708 0.0563 0.2271 1002.9786 0.127360 -437.904494 -437.897506 -437.896562 -437.935676 27.838 -1637.128310 -1646.963886 -1655.853806 -1526.932710 24451 gdb_24452 c1[nH]c2c(n1)OCCN2 3.50476 1.670010 1.173060 4.4494 70.57 -0.1830 0.0353 0.2182 995.1882 0.129171 -434.091369 -434.084644 -434.083699 -434.122353 26.897 -1593.518945 -1603.518928 -1612.408221 -1482.838908 24452 gdb_24453 c1[nH]c2c(n1)OCCO2 3.54440 1.709620 1.191230 3.7235 66.54 -0.1837 0.0369 0.2206 968.1702 0.116317 -453.965013 -453.958387 -453.957442 -453.995942 26.177 -1526.500356 -1535.673910 -1543.970207 -1422.523370 24453 gdb_24454 c1coc2c1OCCO2 3.54052 1.687940 1.180310 1.5381 66.64 -0.1861 0.0297 0.2157 977.9017 0.115229 -457.772896 -457.766340 -457.765396 -457.803811 26.029 -1566.820320 -1576.038427 -1584.335351 -1463.194738 24454 gdb_24455 c1nc2c(o1)OCCO2 3.57512 1.737150 1.207850 2.5810 62.55 -0.2004 0.0080 0.2084 944.0488 0.103935 -473.833334 -473.827007 -473.826062 -473.864118 24.669 -1456.141537 -1464.614164 -1472.317464 -1358.811126 24455 gdb_24456 c1c[nH]c2c1COCO2 3.63188 1.595000 1.143050 1.5850 70.46 -0.1848 0.0532 0.2380 1012.3226 0.127919 -437.913370 -437.906507 -437.905563 -437.944517 27.252 -1642.698080 -1652.612095 -1661.502015 -1532.480517 24456 gdb_24457 c1[nH]c2c(n1)COCO2 3.66011 1.638990 1.168290 2.7515 66.36 -0.2013 0.0357 0.2370 978.3345 0.116638 -453.971279 -453.964696 -453.963752 -454.002244 25.806 -1530.432328 -1539.632865 -1547.929789 -1426.477932 24457 gdb_24458 c1c[nH]c2c1OCOC2 3.61242 1.595870 1.141940 3.0108 70.86 -0.1913 0.0390 0.2302 1012.5492 0.127846 -437.909903 -437.903018 -437.902074 -437.941102 27.208 -1640.522507 -1650.422716 -1659.312636 -1530.337574 24458 gdb_24459 c1coc2c1OCOC2 3.63682 1.620820 1.157120 1.0823 66.76 -0.2084 0.0141 0.2226 987.9492 0.115519 -457.777463 -457.770945 -457.770000 -457.808439 25.580 -1569.686153 -1578.928106 -1587.224402 -1466.098850 24459 gdb_24460 c1[nH]c2c(n1)OCOC2 3.66739 1.639640 1.169770 4.5483 66.59 -0.2042 0.0226 0.2268 977.6215 0.116750 -453.971462 -453.964886 -453.963942 -454.002456 25.632 -1530.547162 -1539.752091 -1548.049015 -1426.610964 24460 gdb_24461 c1nc2c(o1)COCO2 3.68857 1.663950 1.184230 2.4431 62.55 -0.2232 -0.0049 0.2183 954.1173 0.104259 -473.839155 -473.832851 -473.831907 -473.870011 24.232 -1459.794267 -1468.281326 -1475.985254 -1362.509037 24461 gdb_24462 c1coc2c1COCO2 3.67706 1.618820 1.159670 1.7763 66.41 -0.2013 0.0271 0.2283 987.3713 0.115614 -457.782005 -457.775486 -457.774542 -457.812955 25.623 -1572.536299 -1581.777624 -1590.074548 -1468.932681 24462 gdb_24463 c1nc2c(o1)OCOC2 3.70106 1.662570 1.184270 1.2701 62.38 -0.2192 0.0073 0.2264 954.4316 0.104187 -473.840351 -473.834033 -473.833089 -473.871190 24.387 -1460.544768 -1469.023042 -1476.726970 -1363.248870 24463 gdb_24464 c1cc-2cc[nH]cc2c1 3.89640 1.621600 1.145050 4.1549 90.80 -0.1683 -0.0206 0.1477 1009.7044 0.129230 -363.682756 -363.676458 -363.675514 -363.713068 26.569 -1771.337425 -1781.607238 -1790.497158 -1661.107939 24464 gdb_24465 c1c[nH]cc-2nccc12 3.95223 1.668510 1.173210 5.0927 85.02 -0.1953 -0.0319 0.1634 974.0713 0.118218 -379.743931 -379.737899 -379.736955 -379.774089 25.029 -1661.121117 -1670.668666 -1678.965590 -1557.172369 24465 gdb_24466 c1c[nH]cc-2cncc12 4.01623 1.617100 1.152900 6.6371 85.08 -0.1796 -0.0401 0.1395 984.8495 0.117825 -379.732276 -379.726149 -379.725205 -379.762539 25.305 -1653.807500 -1663.295436 -1671.592360 -1549.924640 24466 gdb_24467 c1c[nH]cc-2ccnc12 3.95332 1.667060 1.172600 5.9683 84.56 -0.1930 -0.0324 0.1606 974.6018 0.118156 -379.742970 -379.736926 -379.735982 -379.773133 25.100 -1660.518081 -1670.058100 -1678.355024 -1556.572470 24467 gdb_24468 c1c[nH]cc-2ncnc12 4.01006 1.713640 1.200590 6.5576 78.61 -0.2263 -0.0447 0.1816 940.1604 0.107171 -395.806678 -395.800885 -395.799941 -395.836702 23.576 -1551.891253 -1560.699597 -1568.403525 -1454.235792 24468 gdb_24469 c1cc-2c[nH]cnc2c1 3.93363 1.680890 1.177660 4.6372 86.18 -0.1812 -0.0347 0.1465 972.9127 0.117439 -379.733306 -379.727168 -379.726224 -379.763536 25.499 -1654.453834 -1663.934867 -1672.231791 -1550.550266 24469 gdb_24470 c1cnc-2c[nH]cnc12 3.98869 1.729750 1.206530 4.8077 80.35 -0.2105 -0.0467 0.1638 937.8904 0.106406 -395.793008 -395.787129 -395.786185 -395.823091 23.972 -1543.313205 -1552.067583 -1559.771511 -1445.694767 24470 gdb_24471 c1c-2cncc2nc[nH]1 4.05661 1.675480 1.185740 6.9418 80.39 -0.1935 -0.0560 0.1375 948.6151 0.105920 -395.780444 -395.774461 -395.773516 -395.810638 24.301 -1535.429182 -1544.118299 -1551.821599 -1437.880398 24471 gdb_24472 c1cnc-2nc[nH]cc12 3.99913 1.730050 1.207620 6.7813 80.04 -0.2070 -0.0471 0.1599 938.1531 0.106312 -395.792691 -395.786802 -395.785858 -395.822775 24.042 -1543.114284 -1551.862387 -1559.566315 -1445.496474 24472 gdb_24473 c1c-2ncnc2nc[nH]1 4.05578 1.779010 1.236590 6.7784 74.02 -0.2428 -0.0601 0.1827 904.1798 0.095266 -411.854858 -411.849209 -411.848265 -411.884811 22.560 -1433.520465 -1441.529990 -1448.640922 -1342.197825 24473 gdb_24474 c1cc-2ccocc2c1 3.96737 1.622710 1.151670 1.2312 85.62 -0.1878 -0.0417 0.1461 989.4922 0.116335 -383.542870 -383.536727 -383.535783 -383.573155 25.414 -1695.828640 -1705.307163 -1713.604087 -1592.319775 24474 gdb_24475 c1cnc-2coccc12 4.02188 1.671120 1.180580 3.0096 80.26 -0.2160 -0.0550 0.1610 953.9705 0.105157 -399.601415 -399.595511 -399.594567 -399.631559 23.983 -1583.961983 -1592.701301 -1600.405229 -1486.742013 24475 gdb_24476 c1cocc-2cncc12 4.09159 1.616660 1.158800 3.7192 80.05 -0.2008 -0.0609 0.1399 965.3268 0.104828 -399.590801 -399.584802 -399.583858 -399.621056 24.252 -1577.301602 -1585.981307 -1593.685235 -1480.151286 24476 gdb_24477 c1cnc-2ccocc12 4.02430 1.668650 1.179550 3.1049 79.68 -0.2120 -0.0557 0.1563 954.6738 0.105051 -399.600442 -399.594514 -399.593570 -399.630596 24.112 -1583.351417 -1592.075674 -1599.779602 -1486.137722 24477 gdb_24478 c1cocc-2ncnc12 4.08058 1.716620 1.208310 3.8316 74.08 -0.2460 -0.0697 0.1764 920.3395 0.093915 -415.661606 -415.655909 -415.654965 -415.691629 22.679 -1473.128206 -1481.108238 -1488.219170 -1382.209682 24478 gdb_24479 c1cc-2cocnc2c1 4.01008 1.679610 1.183790 1.9790 80.83 -0.2012 -0.0534 0.1479 953.4974 0.104522 -399.596002 -399.589997 -399.589052 -399.626224 24.437 -1580.565277 -1589.241216 -1596.944517 -1483.394253 24479 gdb_24480 c1cnc-2cocnc12 4.06302 1.729960 1.213340 1.9266 75.37 -0.2320 -0.0675 0.1645 918.6226 0.093317 -415.652876 -415.647098 -415.646154 -415.682968 23.022 -1467.650052 -1475.579256 -1482.690188 -1376.774826 24480 gdb_24481 c1c-2cocnc2cn1 4.13806 1.671690 1.190680 3.9533 75.17 -0.2157 -0.0741 0.1415 930.1322 0.092917 -415.641790 -415.635914 -415.634970 -415.671995 23.328 -1460.693487 -1468.561195 -1475.672127 -1369.889170 24481 gdb_24482 c1cnc-2ncocc12 4.07591 1.729400 1.214210 4.2522 74.96 -0.2265 -0.0683 0.1582 918.9598 0.093187 -415.652677 -415.646880 -415.645935 -415.682776 23.142 -1467.525178 -1475.442459 -1482.552763 -1376.654345 24482 gdb_24483 c1c-2ncnc2nco1 4.13111 1.779720 1.243860 3.8618 69.28 -0.2635 -0.0831 0.1803 885.1496 0.082007 -431.712072 -431.706495 -431.705550 -431.742050 21.740 -1356.191904 -1363.358056 -1369.875365 -1271.622516 24483 gdb_24484 c1ccc2c(c1)CC=C2 3.79201 1.581770 1.123870 0.6670 89.70 -0.2124 -0.0178 0.1946 1046.2454 0.140078 -347.645969 -347.639578 -347.638633 -347.676434 26.763 -1896.857423 -1907.958057 -1917.440346 -1780.346572 24484 gdb_24485 c1cc2c(nc1)CC=C2 3.83700 1.640000 1.157080 1.7624 85.41 -0.2231 -0.0295 0.1936 1007.8567 0.128496 -363.695228 -363.689001 -363.688057 -363.725593 25.691 -1779.163718 -1789.478083 -1798.368003 -1668.967490 24485 gdb_24486 c1cncc2c1C=CC2 3.91696 1.589400 1.138520 2.8337 84.66 -0.2376 -0.0370 0.2006 1017.1855 0.128647 -363.693286 -363.687045 -363.686101 -363.723702 25.572 -1777.945095 -1788.250675 -1797.140595 -1667.780870 24486 gdb_24487 c1cncc2c1CC=C2 3.91814 1.588510 1.138160 2.9269 84.75 -0.2259 -0.0303 0.1957 1017.5869 0.128588 -363.692892 -363.686645 -363.685700 -363.723309 25.616 -1777.697856 -1787.999672 -1796.888964 -1667.534259 24487 gdb_24488 c1c2c(ncn1)CC=C2 3.97096 1.645910 1.171970 2.9280 80.10 -0.2387 -0.0408 0.1979 979.7228 0.116838 -379.744797 -379.738675 -379.737731 -379.775146 24.687 -1661.664540 -1671.155613 -1679.452537 -1557.835646 24488 gdb_24489 c1cc2c(nc1)C=CC2 3.83238 1.639950 1.156640 2.4865 85.19 -0.2253 -0.0299 0.1953 1008.3244 0.128588 -363.695294 -363.689073 -363.688129 -363.725663 25.628 -1779.205133 -1789.523264 -1798.413184 -1669.011415 24489 gdb_24490 c1cnc2c(n1)CC=C2 3.86943 1.699230 1.189340 1.2819 81.48 -0.2364 -0.0489 0.1875 971.6227 0.116665 -379.740950 -379.734866 -379.733921 -379.771237 24.727 -1659.250513 -1668.765432 -1677.061728 -1555.382713 24490 gdb_24491 c1c2c(ncn1)C=CC2 3.96520 1.646780 1.171920 3.4255 79.76 -0.2448 -0.0491 0.1957 979.8150 0.117039 -379.745520 -379.739414 -379.738470 -379.775870 24.557 -1662.118229 -1671.619343 -1679.916267 -1558.289962 24491 gdb_24492 c1ccc2c(c1)cc[nH]2 3.89382 1.638370 1.153160 2.1557 85.94 -0.1992 -0.0030 0.1962 1004.8810 0.129331 -363.713896 -363.707578 -363.706634 -363.744209 26.503 -1790.878056 -1801.135318 -1810.025238 -1680.649197 24492 gdb_24493 c1cc2c(cc[nH]2)nc1 3.93184 1.700180 1.186940 3.9499 81.90 -0.2164 -0.0228 0.1936 967.4076 0.117814 -379.762053 -379.755920 -379.754975 -379.792261 25.319 -1672.492835 -1681.977006 -1690.273303 -1568.575462 24493 gdb_24494 c1c[nH]c2c1ccnc2 4.03033 1.646120 1.168760 3.6960 81.08 -0.2163 -0.0198 0.1964 976.0367 0.117974 -379.761349 -379.755218 -379.754274 -379.791587 25.197 -1672.051069 -1681.536495 -1689.833419 -1568.152521 24494 gdb_24495 c1c[nH]c2c1ncnc2 4.07675 1.706870 1.203130 4.8037 76.60 -0.2368 -0.0384 0.1984 939.1224 0.106321 -395.812348 -395.806364 -395.805420 -395.842511 24.146 -1555.449229 -1564.137719 -1571.841647 -1457.880992 24495 gdb_24496 c1cc2cc[nH]c2nc1 3.94614 1.704400 1.190290 1.6253 81.78 -0.2141 -0.0226 0.1915 965.5423 0.118072 -379.768592 -379.762535 -379.761591 -379.798738 25.115 -1676.596116 -1686.127978 -1694.424902 -1572.639838 24496 gdb_24497 c1c[nH]c2c1nccn2 3.97659 1.767210 1.223490 2.5485 78.13 -0.2291 -0.0460 0.1830 929.8871 0.106193 -395.812867 -395.806965 -395.806021 -395.842921 24.126 -1555.774906 -1564.514851 -1572.218779 -1458.138271 24497 gdb_24498 c1c[nH]c2c1cncn2 4.09269 1.710750 1.206450 3.7204 76.36 -0.2280 -0.0346 0.1933 937.2719 0.106575 -395.819498 -395.813586 -395.812642 -395.849602 23.964 -1559.935918 -1568.669589 -1576.373517 -1462.330658 24498 gdb_24499 c1ccc2c(c1)[nH]cn2 3.94477 1.681570 1.178990 3.3800 80.86 -0.2231 -0.0127 0.2103 971.2222 0.118136 -379.773814 -379.767773 -379.766829 -379.803959 25.014 -1679.872968 -1689.414870 -1697.711794 -1575.916062 24499 gdb_24500 c1cc2c(nc1)nc[nH]2 3.99534 1.746020 1.215030 5.5040 76.72 -0.2369 -0.0331 0.2039 934.0755 0.106531 -395.821361 -395.815504 -395.814560 -395.851398 23.855 -1561.104968 -1569.873151 -1577.577079 -1463.457665 24500 gdb_24501 c1cncc2c1[nH]cn2 4.08452 1.689580 1.195190 5.0913 75.98 -0.2360 -0.0254 0.2107 942.7932 0.106664 -395.820391 -395.814516 -395.813572 -395.850472 23.798 -1560.496284 -1569.253172 -1576.957100 -1462.876591 24501 gdb_24502 c1cncc2c1nc[nH]2 4.08767 1.688110 1.194720 3.7194 75.99 -0.2385 -0.0301 0.2084 942.9157 0.106675 -395.819976 -395.814103 -395.813158 -395.850059 23.778 -1560.235868 -1568.994011 -1576.697311 -1462.617430 24502 gdb_24503 c1c2c(nc[nH]2)ncn1 4.14751 1.751940 1.231670 5.5774 71.44 -0.2493 -0.0494 0.1999 906.1928 0.094975 -411.870380 -411.864655 -411.863711 -411.900382 22.734 -1443.260660 -1451.222494 -1458.333426 -1351.968768 24503 gdb_24504 c1cc2c([nH]cn2)nc1 3.99711 1.749160 1.216720 1.4947 76.54 -0.2367 -0.0329 0.2038 932.5797 0.106781 -395.827045 -395.821238 -395.820294 -395.857047 23.694 -1564.671729 -1573.471287 -1581.175215 -1467.002463 24504 gdb_24505 c1cnc2c(n1)[nH]cn2 4.03965 1.815290 1.252470 3.6183 72.78 -0.2456 -0.0571 0.1885 897.0873 0.094869 -411.870658 -411.865009 -411.864065 -411.900561 22.703 -1443.435107 -1451.444632 -1458.555564 -1352.081092 24505 gdb_24506 c1c2c([nH]cn2)ncn1 4.14487 1.756290 1.233590 3.6134 71.30 -0.2505 -0.0459 0.2045 904.7575 0.095174 -411.875924 -411.870244 -411.869300 -411.905892 22.603 -1446.739570 -1454.729642 -1461.840574 -1355.426343 24506 gdb_24507 c1ccc2c(c1)cco2 3.93520 1.663400 1.169190 0.6989 80.96 -0.2193 -0.0162 0.2031 980.0255 0.117025 -383.583333 -383.577370 -383.576426 -383.613450 24.842 -1721.219536 -1730.811012 -1739.107936 -1617.605250 24507 gdb_24508 c1cc2c(cco2)nc1 3.97206 1.725870 1.203110 1.5348 76.81 -0.2348 -0.0360 0.1988 943.1313 0.105485 -399.630344 -399.624563 -399.623619 -399.660357 23.674 -1602.115191 -1610.931692 -1618.635620 -1504.813018 24508 gdb_24509 c1cncc2c1occ2 4.07600 1.669720 1.184500 2.3684 76.12 -0.2322 -0.0280 0.2042 951.7044 0.105547 -399.630034 -399.624223 -399.623279 -399.660099 23.658 -1601.920663 -1610.718339 -1618.422267 -1504.651120 24509 gdb_24510 c1cncc2c1cco2 4.07186 1.671850 1.185220 2.9587 76.18 -0.2413 -0.0348 0.2065 951.5780 0.105557 -399.628847 -399.623040 -399.622095 -399.658911 23.625 -1601.175810 -1609.975996 -1617.679296 -1503.905640 24510 gdb_24511 c1coc2c1ncnc2 4.11657 1.733210 1.219680 2.8107 71.62 -0.2519 -0.0533 0.1986 915.2698 0.093890 -415.678560 -415.672899 -415.671955 -415.708550 22.583 -1483.766993 -1491.769616 -1498.880548 -1392.827762 24511 gdb_24512 c1cc2ccoc2nc1 4.00017 1.728960 1.207190 2.7543 76.75 -0.2329 -0.0359 0.1971 941.5492 0.105616 -399.635732 -399.629972 -399.629028 -399.665726 23.596 -1605.496209 -1614.325888 -1622.029816 -1508.182113 24512 gdb_24513 c1coc2c1nccn2 4.03040 1.792400 1.240660 1.0703 73.03 -0.2476 -0.0599 0.1877 906.3743 0.093726 -415.678905 -415.673297 -415.672352 -415.708808 22.614 -1483.983484 -1492.019364 -1499.129669 -1392.989659 24513 gdb_24514 c1coc2c1cncn2 4.14966 1.735120 1.223520 3.1658 71.57 -0.2482 -0.0485 0.1997 913.6391 0.094001 -415.684991 -415.679348 -415.678403 -415.714958 22.537 -1487.802504 -1495.816421 -1502.926726 -1396.848839 24514 gdb_24515 c1ccc2c(c1)nco2 3.98309 1.706020 1.194430 1.2945 75.96 -0.2405 -0.0275 0.2130 947.3893 0.105723 -399.644019 -399.638263 -399.637319 -399.674024 23.532 -1610.696376 -1619.528565 -1627.232493 -1513.389183 24515 gdb_24516 c1cc2c(nc1)nco2 4.03338 1.771140 1.230710 3.3393 71.70 -0.2543 -0.0474 0.2069 910.7487 0.094080 -415.690475 -415.684897 -415.683953 -415.720375 22.401 -1491.243763 -1499.298469 -1506.409401 -1400.248055 24516 gdb_24517 c1cncc2c1ocn2 4.12499 1.713380 1.210560 2.5384 71.27 -0.2547 -0.0402 0.2145 919.4103 0.094110 -415.688884 -415.683266 -415.682321 -415.718843 22.420 -1490.245396 -1498.275001 -1505.385306 -1399.286712 24517 gdb_24518 c1cncc2c1nco2 4.12624 1.712970 1.210460 1.4966 71.20 -0.2610 -0.0465 0.2145 919.5344 0.094148 -415.688132 -415.682519 -415.681575 -415.718090 22.377 -1489.773509 -1497.806252 -1504.917184 -1398.814197 24518 gdb_24519 c1c2c(ncn1)nco2 4.18516 1.777210 1.247480 2.9829 66.57 -0.2642 -0.0654 0.1988 883.4175 0.082420 -431.737257 -431.731792 -431.730847 -431.767134 21.348 -1371.995718 -1379.232152 -1385.749460 -1287.362951 24519 gdb_24520 c1cc2c(nc1)ocn2 4.04915 1.773170 1.233160 1.1517 71.59 -0.2542 -0.0473 0.2069 909.5090 0.094233 -415.695058 -415.689495 -415.688551 -415.724944 22.331 -1494.119637 -1502.183755 -1509.294687 -1403.115144 24520 gdb_24521 c1cnc2c(n1)nco2 4.09123 1.840070 1.269220 1.1792 67.76 -0.2642 -0.0720 0.1922 874.4741 0.082304 -431.737427 -431.732020 -431.731075 -431.767217 21.351 -1372.102394 -1379.375224 -1385.892532 -1287.415035 24521 gdb_24522 c1c2c(ncn1)ocn2 4.19997 1.780030 1.250180 1.5374 66.57 -0.2673 -0.0609 0.2065 882.0292 0.082525 -431.742231 -431.736775 -431.735831 -431.772094 21.319 -1375.116948 -1382.359029 -1388.876965 -1290.475396 24522 gdb_24523 c1cc-2ccc[nH]c2c1 3.84521 1.657870 1.158420 3.2675 90.88 -0.1723 -0.0373 0.1350 1002.3679 0.129166 -363.681170 -363.674918 -363.673974 -363.711437 26.445 -1770.342196 -1780.640874 -1789.530794 -1660.084472 24523 gdb_24524 c1cc-2ccnc2[nH]c1 3.90653 1.710040 1.189390 3.6045 84.84 -0.1991 -0.0479 0.1512 965.7741 0.118240 -379.748043 -379.742066 -379.741121 -379.778149 24.854 -1663.701434 -1673.283496 -1681.579793 -1559.720055 24524 gdb_24525 c1cc-2cncc2[nH]c1 3.96258 1.652450 1.166150 5.6456 84.91 -0.1824 -0.0576 0.1248 977.8241 0.117733 -379.729353 -379.723271 -379.722327 -379.759570 25.184 -1651.973291 -1661.489465 -1669.786389 -1548.061565 24525 gdb_24526 c1cc-2nccc2[nH]c1 3.89586 1.704470 1.185710 5.1843 85.15 -0.2009 -0.0471 0.1538 967.5657 0.118075 -379.742793 -379.736787 -379.735843 -379.772918 24.982 -1660.407012 -1669.970876 -1678.267800 -1556.437556 24526 gdb_24527 c1cc-2ncnc2[nH]c1 3.95582 1.756610 1.216440 5.1524 78.90 -0.2349 -0.0587 0.1762 932.2485 0.107108 -395.810987 -395.805232 -395.804288 -395.840972 23.452 -1554.595189 -1563.427378 -1571.131306 -1456.915256 24527 gdb_24528 c1cc-2[nH]ccnc2c1 3.85518 1.722670 1.190640 4.2970 87.14 -0.1857 -0.0581 0.1275 966.3557 0.117237 -379.723535 -379.717440 -379.716496 -379.753704 25.475 -1648.322443 -1657.830460 -1666.127384 -1544.380598 24528 gdb_24529 c1cnc-2[nH]ccnc12 3.91457 1.777110 1.222240 3.5876 81.01 -0.2154 -0.0700 0.1454 930.4704 0.106247 -395.788692 -395.782860 -395.781916 -395.818705 23.929 -1540.604876 -1549.388747 -1557.092675 -1442.942513 24529 gdb_24530 c1cnc-2cncc2[nH]1 3.97814 1.715700 1.198720 6.0296 81.52 -0.1961 -0.0801 0.1160 942.3741 0.105611 -395.768386 -395.762445 -395.761501 -395.798510 24.314 -1527.862678 -1536.578151 -1544.282079 -1430.269969 24530 gdb_24531 c1cnc-2ncc[nH]c12 3.91616 1.772530 1.220230 6.4721 81.41 -0.2150 -0.0690 0.1460 931.8698 0.106067 -395.784418 -395.778565 -395.777620 -395.814445 24.034 -1537.922903 -1546.693596 -1554.396896 -1440.269324 24531 gdb_24532 c1cnc-2ncnc2[nH]1 3.97474 1.827400 1.251850 5.7560 75.07 -0.2503 -0.0819 0.1683 897.1518 0.095060 -411.850830 -411.845221 -411.844276 -411.880718 22.539 -1430.992859 -1439.027484 -1446.137789 -1339.629431 24532 gdb_24533 c1cc-2cnc[nH]c2c1 3.98080 1.665580 1.174260 2.8599 85.05 -0.1886 -0.0469 0.1417 973.5449 0.117703 -379.734238 -379.728141 -379.727197 -379.764460 25.198 -1655.038672 -1664.545434 -1672.842358 -1551.130084 24533 gdb_24534 c1cnc-2[nH]cncc12 4.04655 1.717110 1.205550 1.8700 79.34 -0.2140 -0.0586 0.1555 937.5581 0.106616 -395.799067 -395.793221 -395.792277 -395.829140 23.719 -1547.115282 -1555.890368 -1563.594296 -1449.490569 24534 gdb_24535 c1c-2cnc[nH]c2cn1 4.10858 1.658620 1.181610 4.1994 79.06 -0.2003 -0.0676 0.1327 949.5469 0.106207 -395.781214 -395.775265 -395.774321 -395.811404 24.002 -1535.912364 -1544.622816 -1552.326744 -1438.361070 24535 gdb_24536 c1cnc-2cnc[nH]c12 4.03173 1.714000 1.202700 4.9370 79.65 -0.2196 -0.0578 0.1619 938.9850 0.106470 -395.793680 -395.787813 -395.786869 -395.823767 23.807 -1543.734891 -1552.496799 -1560.200727 -1446.118963 24536 gdb_24537 c1c-2ncnc2[nH]cn1 4.09686 1.765090 1.233610 3.9762 73.68 -0.2501 -0.0703 0.1797 904.3388 0.095360 -411.859812 -411.854177 -411.853233 -411.889768 22.372 -1436.629145 -1444.647455 -1451.758387 -1345.308387 24537 gdb_24538 c1cc-2cccoc2c1 3.85961 1.693010 1.176800 2.0740 86.21 -0.1908 -0.0598 0.1310 977.1792 0.116050 -383.538305 -383.532148 -383.531204 -383.568568 25.545 -1692.964061 -1702.433800 -1710.730724 -1589.441391 24538 gdb_24539 c1cc-2ccnc2oc1 3.92657 1.746180 1.208670 3.8887 80.44 -0.2183 -0.0724 0.1459 941.4868 0.104949 -399.601524 -399.595611 -399.594667 -399.631634 24.119 -1584.030381 -1592.764052 -1600.467980 -1486.789077 24539 gdb_24540 c1cc-2cncc2oc1 3.97805 1.686090 1.184180 4.7642 80.27 -0.2025 -0.0805 0.1220 953.3413 0.104587 -399.584584 -399.578582 -399.577638 -399.614813 24.331 -1573.400379 -1582.078201 -1589.782129 -1476.233748 24540 gdb_24541 c1cc-2nccc2oc1 3.90927 1.741630 1.204850 3.2542 81.03 -0.2205 -0.0711 0.1494 942.4748 0.104913 -399.598341 -399.592433 -399.591489 -399.628454 24.087 -1582.033020 -1590.769828 -1598.473756 -1484.793598 24541 gdb_24542 c1cc-2ncnc2oc1 3.97556 1.795330 1.236800 4.2927 74.91 -0.2515 -0.0846 0.1669 907.8688 0.093790 -415.663051 -415.657366 -415.656422 -415.693031 22.708 -1474.034956 -1482.022518 -1489.133450 -1383.089449 24542 gdb_24543 c1cc-2nccoc2c1 3.86055 1.758090 1.207980 1.7101 82.06 -0.2066 -0.0817 0.1249 942.5676 0.104105 -399.578980 -399.572961 -399.572017 -399.609156 24.650 -1569.883818 -1578.550973 -1586.254901 -1472.683929 24543 gdb_24544 c1cnc-2occnc12 3.92363 1.814710 1.240820 2.0940 76.43 -0.2371 -0.0959 0.1412 907.3719 0.092902 -415.640248 -415.634464 -415.633519 -415.670271 23.290 -1459.725869 -1467.651307 -1474.761612 -1368.807345 24544 gdb_24545 c1coc-2cncc2n1 3.98747 1.746790 1.214680 3.7987 76.63 -0.2193 -0.1038 0.1155 919.9205 0.092467 -415.621795 -415.615911 -415.614967 -415.651946 23.548 -1448.146445 -1456.009133 -1463.120065 -1357.308242 24545 gdb_24546 c1cnc-2nccoc12 3.92039 1.810550 1.238550 3.9094 77.00 -0.2369 -0.0942 0.1426 908.0256 0.092863 -415.638120 -415.632347 -415.631402 -415.668144 23.221 -1458.390529 -1466.322871 -1473.433175 -1367.472633 24546 gdb_24547 c1coc-2ncnc2n1 3.98281 1.867610 1.271420 3.5943 70.96 -0.2701 -0.1093 0.1608 874.0250 0.081674 -431.700750 -431.695192 -431.694248 -431.730640 21.897 -1349.087247 -1356.265322 -1362.783258 -1264.462638 24547 gdb_24548 c1cc-2cncoc2c1 3.99426 1.700560 1.192750 0.3848 80.23 -0.2061 -0.0700 0.1361 948.8755 0.104542 -399.593172 -399.587140 -399.586196 -399.623410 24.421 -1578.789426 -1587.448423 -1595.152351 -1481.628443 24548 gdb_24549 c1cnc-2ocncc12 4.06604 1.753430 1.225110 1.8728 74.77 -0.2324 -0.0836 0.1488 913.6544 0.093309 -415.654731 -415.648926 -415.647981 -415.684829 23.073 -1468.814081 -1476.726342 -1483.836647 -1377.942621 24549 gdb_24550 c1c-2cncoc2cn1 4.12444 1.691480 1.199530 2.6038 74.24 -0.2198 -0.0910 0.1288 925.6972 0.093015 -415.638230 -415.632332 -415.631388 -415.668456 23.260 -1458.459555 -1466.313458 -1473.424390 -1367.668416 24550 gdb_24551 c1cnc-2cncoc12 4.04285 1.750910 1.221770 2.4469 75.26 -0.2388 -0.0822 0.1566 914.4926 0.093264 -415.651045 -415.645245 -415.644300 -415.681146 23.038 -1466.501083 -1474.416482 -1481.526786 -1375.631505 24551 gdb_24552 c1c-2ncnc2ocn1 4.11443 1.803860 1.254050 2.2523 69.45 -0.2690 -0.0967 0.1722 880.4525 0.082020 -431.714010 -431.708418 -431.707474 -431.743988 21.730 -1357.408016 -1364.564756 -1371.082692 -1272.838628 24552 gdb_24553 N1C=CC=CC=CC=C1 2.64333 1.774670 1.227380 0.3589 88.14 -0.2004 -0.0326 0.1678 1026.1334 0.149403 -364.777621 -364.770002 -364.769058 -364.809218 30.632 -1830.523447 -1841.741425 -1851.817337 -1707.729348 24553 gdb_24554 N1C=CC=CC=CN=C1 2.04821 1.966250 1.083040 2.7082 92.99 -0.1965 -0.0163 0.1803 1103.0883 0.139150 -380.869197 -380.861557 -380.860613 -380.901557 29.427 -1739.384039 -1749.699660 -1759.182576 -1623.446104 24554 gdb_24555 N1C=CC=CC=NC=C1 2.81368 1.774310 1.167710 1.8677 85.74 -0.2018 -0.0515 0.1502 1017.1494 0.138377 -380.824658 -380.817435 -380.816490 -380.855821 29.270 -1711.435416 -1722.012708 -1731.494996 -1594.746353 24555 gdb_24556 c1ccnccc[nH]c1 2.09068 1.916630 1.074110 3.8711 93.40 -0.1928 -0.0223 0.1705 1107.8168 0.139319 -380.862203 -380.854590 -380.853645 -380.894531 29.363 -1734.995242 -1745.327805 -1754.810093 -1619.037226 24556 gdb_24557 N1C=CC=CN=CN=C1 2.19181 2.059290 1.215540 3.9081 84.07 -0.2047 -0.0121 0.1925 1008.8810 0.127025 -396.931743 -396.924205 -396.923261 -396.963717 28.734 -1630.028046 -1639.518492 -1648.408412 -1520.225266 24557 gdb_24558 c1c[nH]cnccnc1 2.17887 2.003320 1.161400 4.2671 85.91 -0.1915 -0.0279 0.1636 1036.4696 0.126863 -396.917954 -396.910394 -396.909450 -396.950080 28.770 -1621.375324 -1630.851965 -1639.741885 -1511.667926 24558 gdb_24559 N1C=CC=NC=NC=C1 2.76522 1.859150 1.225610 2.8918 84.05 -0.2043 -0.0567 0.1476 980.5716 0.125824 -396.894122 -396.886703 -396.885759 -396.926029 28.688 -1606.420530 -1615.985650 -1624.875570 -1496.575707 24559 gdb_24560 N1C=CN=CC=CN=C1 2.18509 2.040050 1.194410 2.2219 85.34 -0.2042 -0.0265 0.1777 1019.2805 0.126720 -396.922439 -396.914877 -396.913933 -396.954466 28.861 -1624.189702 -1633.665088 -1642.555008 -1514.420180 24560 gdb_24561 c1cnccncc[nH]1 2.09977 2.011290 1.106040 2.8036 89.86 -0.1936 -0.0428 0.1508 1066.4322 0.126577 -396.902768 -396.895140 -396.894196 -396.935249 28.894 -1611.845973 -1621.279943 -1630.169863 -1502.361340 24561 gdb_24562 N1C=CN=CN=CN=C1 2.29261 2.150110 1.302130 3.5161 77.84 -0.2186 -0.0206 0.1980 946.5642 0.115651 -412.994181 -412.986872 -412.985928 -413.025857 27.576 -1520.604282 -1529.349247 -1537.646171 -1416.991878 24562 gdb_24563 c1ccnc[nH]cnc1 2.10084 2.096210 1.176930 2.5927 86.19 -0.1988 -0.0187 0.1801 1028.6044 0.126815 -396.928178 -396.920635 -396.919691 -396.960246 28.776 -1627.790976 -1637.278285 -1646.168205 -1518.047182 24563 gdb_24564 c1cncnc[nH]cn1 2.23884 2.139140 1.260600 4.2362 79.70 -0.1982 -0.0300 0.1682 966.1640 0.115149 -412.985625 -412.978258 -412.977314 -413.017414 27.798 -1515.235315 -1523.943885 -1532.240809 -1411.693820 24564 gdb_24565 c1ccccoccc1 2.12044 1.882010 1.099910 0.1984 89.81 -0.2169 -0.0227 0.1942 1098.9518 0.137359 -384.674793 -384.666996 -384.666052 -384.707609 29.578 -1778.268890 -1788.486619 -1797.969535 -1662.977289 24565 gdb_24566 O1C=CC=CC=CN=C1 2.19132 1.992440 1.193940 1.1767 83.66 -0.2108 -0.0167 0.1941 1025.8303 0.125352 -400.739895 -400.732292 -400.731347 -400.772136 28.821 -1670.516809 -1679.967095 -1688.856387 -1561.241764 24566 gdb_24567 c1ccnccocc1 2.20659 1.995850 1.200900 1.8950 82.45 -0.2143 -0.0412 0.1731 1021.2444 0.125193 -400.725621 -400.717973 -400.717028 -400.757983 28.850 -1661.559746 -1670.981793 -1679.871086 -1552.360630 24567 gdb_24568 c1ccocccnc1 2.23819 1.969290 1.209940 1.1852 82.52 -0.2152 -0.0286 0.1866 1017.0633 0.125222 -400.729345 -400.721716 -400.720772 -400.761667 28.819 -1663.896589 -1673.330560 -1682.220480 -1554.672373 24568 gdb_24569 O1C=CC=CN=CN=C1 2.32421 2.053470 1.285150 1.7898 77.55 -0.2195 -0.0191 0.2004 960.4595 0.113976 -416.801800 -416.794461 -416.793517 -416.833600 27.664 -1560.758583 -1569.485350 -1577.782274 -1457.584180 24569 gdb_24570 c1cnccncoc1 2.29460 2.025570 1.244350 2.3809 78.54 -0.2041 -0.0320 0.1721 979.3431 0.113489 -416.788654 -416.781180 -416.780236 -416.820843 27.901 -1552.509349 -1561.151403 -1569.448327 -1449.579048 24570 gdb_24571 c1cncnccoc1 2.29663 2.084460 1.281730 2.2244 77.11 -0.2245 -0.0450 0.1795 960.6289 0.113821 -416.788897 -416.781547 -416.780603 -416.820721 27.685 -1552.661834 -1561.381699 -1569.678623 -1449.502492 24571 gdb_24572 O1C=CN=CC=CN=C1 2.30507 2.046560 1.262330 1.2697 78.34 -0.2187 -0.0364 0.1823 970.6458 0.113639 -416.791306 -416.783932 -416.782987 -416.823139 27.857 -1554.173503 -1562.878308 -1571.174604 -1451.019809 24572 gdb_24573 c1cnccoccn1 2.25287 2.057410 1.247590 0.8799 77.74 -0.2096 -0.0467 0.1628 978.5470 0.113000 -416.768695 -416.761109 -416.760165 -416.801164 28.190 -1539.984897 -1548.556670 -1556.853594 -1437.230298 24573 gdb_24574 O1C=CN=CN=CN=C1 2.42619 2.130000 1.355100 1.7463 72.26 -0.2316 -0.0338 0.1979 908.8922 0.102704 -432.861477 -432.854407 -432.853463 -432.892942 26.443 -1449.602266 -1457.608653 -1465.312581 -1352.595022 24574 gdb_24575 c1ccncocnc1 2.21771 2.102250 1.248040 0.5024 79.45 -0.2104 -0.0185 0.1919 977.7725 0.113638 -416.803116 -416.795677 -416.794733 -416.835209 27.886 -1561.584384 -1570.248401 -1578.545325 -1458.593842 24575 gdb_24576 O1C=NC=CN=CN=C1 2.34421 2.149080 1.322940 2.1424 73.93 -0.2108 -0.0317 0.1791 923.4113 0.102175 -432.860042 -432.852831 -432.851887 -432.891802 26.755 -1448.701790 -1456.619699 -1464.323627 -1351.879662 24576 gdb_24577 c1cc2n(c1)CC=CC2 3.56446 1.603840 1.121270 1.9179 83.85 -0.1918 0.0209 0.2127 1059.7357 0.151367 -364.865386 -364.858281 -364.857336 -364.897124 28.254 -1885.596774 -1897.137292 -1907.212577 -1762.891154 24577 gdb_24578 c1c2n(cn1)CC=CC2 3.64465 1.603330 1.128860 4.0289 79.01 -0.2105 0.0117 0.2222 1035.0030 0.140359 -380.924529 -380.917657 -380.916712 -380.956164 26.792 -1774.105367 -1784.902915 -1794.385203 -1657.712488 24578 gdb_24579 c1cn2c(n1)CC=CC2 3.60755 1.646110 1.146150 3.5856 79.02 -0.2119 0.0127 0.2246 1025.8002 0.140261 -380.928108 -380.921272 -380.920328 -380.959538 26.894 -1776.351222 -1787.171360 -1796.654276 -1659.829703 24579 gdb_24580 c1cc([nH]c1)C2CCC2 4.76360 0.953190 0.907990 1.8212 87.20 -0.1920 0.0469 0.2389 1357.6187 0.173815 -366.040947 -366.032912 -366.031967 -366.074955 31.106 -1995.420262 -2008.154302 -2019.415578 -1860.768125 24580 gdb_24581 c1cc(oc1)C2CCC2 4.75179 1.007490 0.956940 0.3923 83.33 -0.2105 0.0195 0.2300 1292.6751 0.161399 -385.912672 -385.904961 -385.904016 -385.945627 29.674 -1927.197483 -1939.246283 -1949.914564 -1798.622144 24581 gdb_24582 c1c([nH]cn1)C2CCC2 4.81035 0.996030 0.889720 3.7650 81.92 -0.2126 0.0328 0.2454 1324.4043 0.162660 -382.100165 -382.092365 -382.091421 -382.133635 29.658 -1883.975918 -1895.968243 -1906.637151 -1755.363556 24582 gdb_24583 c1c(ocn1)C2CCC2 4.91232 1.000110 0.956700 2.1390 78.73 -0.2326 0.0038 0.2364 1271.1355 0.150196 -401.973235 -401.965709 -401.964765 -402.006104 28.336 -1816.597139 -1827.872849 -1837.948761 -1694.345209 24583 gdb_24584 c1cnc([nH]1)C2CCC2 4.82161 0.992650 0.946350 3.3824 82.57 -0.2128 0.0308 0.2436 1300.6417 0.162527 -382.102944 -382.095168 -382.094224 -382.136162 29.791 -1885.719766 -1897.727151 -1908.396059 -1756.949271 24584 gdb_24585 c1coc(n1)C2CCC2 4.92272 1.001930 0.958230 1.1053 78.79 -0.2331 0.0063 0.2393 1276.0144 0.150049 -401.974543 -401.966934 -401.965990 -402.008495 28.429 -1817.417921 -1828.641547 -1838.717459 -1695.845583 24585 gdb_24586 C1CC(O1)C1=CC=CN1 4.68232 1.068260 0.974250 1.8180 79.96 -0.1992 0.0324 0.2315 1238.3542 0.150189 -401.965488 -401.957778 -401.956834 -401.998549 29.196 -1811.735827 -1822.896075 -1832.971987 -1689.604378 24586 gdb_24587 C1CC(O1)C1=CC=CO1 4.69718 1.081440 1.010490 1.7127 76.08 -0.2223 0.0037 0.2260 1203.5659 0.137575 -421.832368 -421.824847 -421.823902 -421.865413 27.863 -1740.472768 -1750.863062 -1760.345350 -1625.068842 24587 gdb_24588 C1CC(O1)C1=CN=CN1 4.83944 1.036370 0.951800 4.4557 75.16 -0.2184 0.0214 0.2398 1238.7525 0.138700 -418.020055 -418.012421 -418.011477 -418.053580 27.942 -1697.372939 -1707.691697 -1717.174613 -1581.910028 24588 gdb_24589 C1CC(O1)C1=CN=CO1 4.82847 1.074990 0.967300 2.8696 70.77 -0.2380 -0.0012 0.2369 1201.1793 0.126130 -437.890817 -437.883392 -437.882448 -437.924186 26.659 -1628.545870 -1638.107224 -1646.997144 -1519.722632 24589 gdb_24590 C1CC(O1)C1=NC=CN1 4.69121 1.117840 0.996420 2.8714 74.62 -0.2165 0.0266 0.2430 1192.4243 0.138869 -418.026328 -418.018794 -418.017850 -418.059535 27.861 -1701.309303 -1711.690812 -1721.173728 -1585.646845 24590 gdb_24591 C1CC(O1)C1=NC=CO1 4.73336 1.110210 1.011200 1.3213 70.99 -0.2442 -0.0097 0.2345 1175.8707 0.126201 -437.891985 -437.884602 -437.883657 -437.925240 26.647 -1629.278800 -1638.866510 -1647.755803 -1520.384026 24591 gdb_24592 c1cc([nH]c1)N2CCC2 4.89847 1.069390 0.918870 2.2251 84.27 -0.1680 0.0575 0.2255 1282.1077 0.161938 -382.079226 -382.071222 -382.070278 -382.112546 30.560 -1870.836507 -1882.700820 -1893.369728 -1742.130019 24592 gdb_24593 c1cc(oc1)N2CCC2 4.95279 1.102850 0.932620 1.7198 80.96 -0.1758 0.0395 0.2153 1248.3895 0.149489 -401.951920 -401.944179 -401.943234 -401.984935 29.135 -1803.221785 -1814.362580 -1824.437864 -1681.061470 24593 gdb_24594 c1c(ocn1)N2CCC2 5.11404 1.095890 0.933510 3.4207 76.63 -0.1931 0.0219 0.2151 1226.5437 0.138309 -418.011984 -418.004446 -418.003501 -418.044909 27.757 -1692.308314 -1702.687313 -1712.169602 -1576.468898 24594 gdb_24595 c1cnc([nH]1)N2CCC2 4.96651 1.113850 0.944580 3.4788 79.78 -0.1825 0.0517 0.2342 1235.7505 0.150744 -398.145529 -398.137725 -398.136781 -398.178518 29.251 -1763.838065 -1774.938699 -1785.014611 -1641.301245 24595 gdb_24596 c1coc(n1)N2CCC2 5.05083 1.133820 0.954930 2.1315 76.35 -0.1957 0.0308 0.2265 1209.6698 0.138474 -418.019168 -418.011626 -418.010682 -418.051936 27.788 -1696.816339 -1707.192828 -1716.675744 -1580.878404 24596 gdb_24597 c1cc([nH]c1)C2COC2 4.86256 0.967270 0.913980 2.8058 79.05 -0.2018 0.0372 0.2390 1297.0328 0.150107 -401.958481 -401.950662 -401.949717 -401.992094 29.254 -1807.338872 -1818.430721 -1828.506005 -1685.553807 24597 gdb_24598 c1cc(oc1)C2COC2 4.82503 1.029710 0.968340 2.1443 75.24 -0.2207 0.0094 0.2301 1229.7991 0.137668 -421.829487 -421.821970 -421.821026 -421.862514 27.822 -1738.664914 -1749.057718 -1758.540634 -1623.249694 24598 gdb_24599 c1c([nH]cn1)C2COC2 4.98969 0.965810 0.917050 3.8914 74.35 -0.2217 0.0238 0.2455 1272.7193 0.138807 -418.016724 -418.009076 -418.008132 -418.050957 27.835 -1695.282707 -1705.592680 -1715.075596 -1580.264072 24599 gdb_24600 c1c(ocn1)C2COC2 4.98660 1.022950 0.968800 0.6745 70.78 -0.2435 -0.0066 0.2369 1207.6071 0.126413 -437.889368 -437.882026 -437.881082 -437.922347 26.502 -1627.636609 -1637.250047 -1646.139967 -1518.568642 24600 gdb_24601 c1cnc([nH]1)C2COC2 4.45742 1.147960 1.050460 1.7802 74.03 -0.2189 0.0260 0.2448 1150.8661 0.139120 -418.021141 -418.013781 -418.012837 -418.053664 27.664 -1698.054414 -1708.545110 -1718.028026 -1581.962739 24601 gdb_24602 c1coc(n1)C2COC2 5.03983 1.016230 0.963950 2.7453 70.82 -0.2433 -0.0045 0.2388 1217.8746 0.126250 -437.890426 -437.883019 -437.882075 -437.924250 26.608 -1628.300514 -1637.873164 -1646.763084 -1519.762792 24602 gdb_24603 c1c[nH]cc1C2CCC2 4.75678 0.941130 0.896680 1.8292 86.10 -0.1975 0.0457 0.2432 1367.6041 0.173765 -366.038526 -366.030469 -366.029525 -366.072771 31.201 -1993.901062 -2006.621297 -2017.883201 -1859.397646 24603 gdb_24604 c1c(nc[nH]1)C2CCC2 4.79960 0.999190 0.897120 3.2599 81.68 -0.2145 0.0361 0.2506 1321.8884 0.162458 -382.100513 -382.092695 -382.091751 -382.134143 29.831 -1884.194291 -1896.175321 -1906.844229 -1755.682331 24604 gdb_24605 c1cocc1C2CCC2 4.75095 0.982960 0.870540 0.8637 81.15 -0.2176 0.0242 0.2418 1343.2419 0.161383 -385.906575 -385.898831 -385.897887 -385.939832 29.703 -1923.371561 -1935.399653 -1946.068561 -1794.985729 24605 gdb_24606 c1c(nco1)C2CCC2 4.85267 1.005000 0.894020 1.2629 77.10 -0.2366 0.0075 0.2441 1301.6039 0.150028 -401.969765 -401.962199 -401.961255 -402.002928 28.445 -1814.419683 -1825.670292 -1835.746204 -1692.352240 24606 gdb_24607 C1CC(O1)C1=CNC=C1 4.67663 1.038350 0.935490 1.9658 78.59 -0.2024 0.0447 0.2472 1267.3557 0.150012 -401.962074 -401.954255 -401.953310 -401.995439 29.423 -1809.593511 -1820.685361 -1830.760645 -1687.652825 24607 gdb_24608 C1CC(O1)C1=CNC=N1 4.72212 1.075890 0.960240 2.8902 74.16 -0.2188 0.0324 0.2511 1222.0731 0.138702 -418.023479 -418.015880 -418.014936 -418.056739 28.031 -1699.521530 -1709.862251 -1719.345167 -1583.892329 24608 gdb_24609 C1CC(O1)C1=COC=C1 4.68873 1.050090 0.937190 2.0293 73.87 -0.2214 0.0195 0.2409 1243.1909 0.137542 -421.828892 -421.821338 -421.820394 -421.862074 27.952 -1738.291546 -1748.661133 -1758.144049 -1622.973590 24609 gdb_24610 C1CC(O1)C1=COC=N1 4.75202 1.081270 0.962580 1.2635 69.62 -0.2409 0.0031 0.2440 1200.4333 0.126215 -437.891536 -437.884162 -437.883218 -437.924644 26.680 -1628.997049 -1638.590406 -1647.480326 -1520.010031 24610 gdb_24611 c1c[nH]cc1N2CCC2 4.89497 1.056130 0.897250 1.4075 83.72 -0.1666 0.0556 0.2222 1296.3502 0.161821 -382.077494 -382.069468 -382.068524 -382.110522 30.750 -1869.749662 -1881.600169 -1892.269077 -1740.859941 24611 gdb_24612 c1c(nc[nH]1)N2CCC2 4.99689 1.089860 0.924070 2.7559 79.89 -0.1746 0.0407 0.2153 1251.6270 0.150739 -398.142529 -398.134775 -398.133831 -398.175339 29.248 -1761.955538 -1773.087548 -1783.163460 -1639.306394 24612 gdb_24613 c1cocc1N2CCC2 4.98644 1.050420 0.895720 1.8176 79.30 -0.1847 0.0297 0.2145 1279.7267 0.149546 -401.945890 -401.938201 -401.937256 -401.978730 29.091 -1799.437906 -1810.611331 -1820.686616 -1677.167777 24613 gdb_24614 c1c(nco1)N2CCC2 5.09492 1.081990 0.920770 1.6981 75.49 -0.1929 0.0131 0.2060 1236.7543 0.138373 -418.011843 -418.004340 -418.003396 -418.044555 27.792 -1692.219836 -1702.620797 -1712.103713 -1576.246760 24614 gdb_24615 c1c[nH]cc1C2COC2 4.80861 0.963060 0.908520 3.1084 77.98 -0.2065 0.0366 0.2431 1300.4365 0.150091 -401.957085 -401.949223 -401.948279 -401.990929 29.313 -1806.462869 -1817.527735 -1827.603647 -1684.822759 24615 gdb_24616 c1c(nc[nH]1)C2COC2 4.91089 0.983630 0.930660 3.9924 73.88 -0.2236 0.0234 0.2471 1260.7072 0.138686 -418.018660 -418.010988 -418.010044 -418.052787 27.940 -1696.497564 -1706.792477 -1716.275393 -1581.412414 24616 gdb_24617 c1cocc1C2COC2 4.88657 0.959980 0.908470 1.7595 73.48 -0.2257 0.0092 0.2350 1282.6617 0.137542 -421.823541 -421.815892 -421.814948 -421.858095 27.866 -1734.933746 -1745.243719 -1754.726635 -1620.476732 24617 gdb_24618 c1c(nco1)C2COC2 4.88894 1.016630 0.913060 1.7057 69.28 -0.2468 -0.0018 0.2450 1237.8267 0.126170 -437.886559 -437.879089 -437.878145 -437.920565 26.624 -1625.873936 -1635.407053 -1644.296973 -1517.450421 24618 gdb_24619 c1ccn(c1)C2CCC2 4.78195 1.001170 0.952880 2.0676 86.05 -0.1999 0.0459 0.2458 1308.2609 0.173718 -366.036087 -366.028267 -366.027323 -366.069139 30.608 -1992.370568 -2005.239522 -2016.501427 -1857.118533 24619 gdb_24620 c1cn(cn1)C2CCC2 4.89090 1.002580 0.958490 4.0655 81.10 -0.2188 0.0314 0.2502 1282.4943 0.162561 -382.095075 -382.087425 -382.086481 -382.128283 29.193 -1880.781897 -1892.868348 -1903.537256 -1752.005128 24620 gdb_24621 c1ccn(c1)C2COC2 4.80102 1.033140 0.971530 1.2146 78.13 -0.2090 0.0354 0.2444 1237.9451 0.149800 -401.951681 -401.943965 -401.943021 -401.985318 28.789 -1803.071810 -1814.228293 -1824.304205 -1681.301806 24621 gdb_24622 c1cn(cn1)C2COC2 4.91879 1.032380 0.975530 3.1679 73.32 -0.2283 0.0203 0.2486 1214.4855 0.138589 -418.009806 -418.002278 -418.001334 -418.043376 27.405 -1690.941600 -1701.326874 -1710.809790 -1575.506927 24622 gdb_24623 c1cc2n(c1)C3(C2)CC3 4.05556 1.380830 1.131670 2.1321 84.51 -0.1957 0.0540 0.2497 1092.3012 0.149460 -364.797368 -364.790043 -364.789098 -364.829407 29.205 -1842.914867 -1854.317333 -1864.392617 -1720.398127 24623 gdb_24624 c1c2n(cn1)C3(C2)CC3 4.17173 1.372580 1.134820 4.2224 79.82 -0.2148 0.0400 0.2548 1070.4043 0.138425 -380.853888 -380.846842 -380.845897 -380.885489 27.737 -1729.777504 -1740.465865 -1749.948153 -1613.363290 24624 gdb_24625 c1cn2c(n1)CC23CC3 4.19084 1.383220 1.143670 3.9636 79.52 -0.2136 0.0421 0.2557 1066.2508 0.138120 -380.854999 -380.847858 -380.846913 -380.886966 27.944 -1730.474667 -1741.103414 -1750.585703 -1614.290120 24625 gdb_24626 c1cc2n(c1)CC23CC3 4.20071 1.318580 1.098910 2.0371 85.39 -0.1908 0.0529 0.2438 1118.0521 0.149812 -364.796611 -364.789239 -364.788295 -364.828816 29.049 -1842.439843 -1853.812816 -1863.888728 -1720.027269 24626 gdb_24627 c1cn2c(n1)C3(C2)CC3 4.21763 1.360080 1.128620 3.6484 80.54 -0.2091 0.0414 0.2505 1080.2977 0.138545 -380.855092 -380.847896 -380.846952 -380.887235 27.759 -1730.533025 -1741.127259 -1750.610175 -1614.458920 24627 gdb_24628 c1c2n(cn1)CC23CC3 4.32409 1.312140 1.102540 4.1351 80.64 -0.2098 0.0401 0.2498 1095.0321 0.138793 -380.853178 -380.846111 -380.845167 -380.884834 27.595 -1729.331973 -1740.007156 -1749.490072 -1612.952271 24628 gdb_24629 C1NC11CN2C=CC=C12 4.27364 1.329970 1.103450 0.9309 81.86 -0.1984 0.0415 0.2399 1090.9570 0.138701 -380.839360 -380.832215 -380.831271 -380.871185 28.055 -1720.661053 -1731.287291 -1740.770207 -1604.387401 24629 gdb_24630 C1NC11CN2C=CN=C12 4.29230 1.371690 1.133000 2.4473 77.06 -0.2159 0.0294 0.2453 1053.8502 0.127404 -396.897302 -396.890331 -396.889387 -396.929061 26.778 -1608.416009 -1618.262252 -1627.152172 -1498.478314 24630 gdb_24631 C1NC11CN2C=NC=C12 4.40312 1.323020 1.106730 2.7845 77.09 -0.2171 0.0302 0.2474 1068.3374 0.127603 -396.895358 -396.888477 -396.887532 -396.926857 26.638 -1607.196131 -1617.098851 -1625.988143 -1497.095284 24631 gdb_24632 C1OC11CN2C=CC=C12 4.37854 1.326480 1.101050 2.2179 78.05 -0.2067 0.0337 0.2404 1074.8701 0.125935 -400.720980 -400.713980 -400.713035 -400.752644 27.237 -1658.647477 -1668.476150 -1677.365442 -1549.010359 24632 gdb_24633 C1OC11CN2C=CN=C12 4.40522 1.365420 1.129680 3.8676 73.28 -0.2249 0.0191 0.2439 1038.7308 0.114572 -416.776987 -416.770178 -416.769234 -416.808496 25.986 -1545.188202 -1554.247549 -1562.544473 -1441.831194 24633 gdb_24634 C1OC11CN2C=NC=C12 4.51517 1.319480 1.104310 3.6501 73.22 -0.2259 0.0227 0.2485 1052.3200 0.114793 -416.776311 -416.769555 -416.768610 -416.807721 25.847 -1544.764006 -1553.856611 -1562.152908 -1441.344875 24634 gdb_24635 c1ccc(cc1)C2CC2 4.25536 1.101360 0.939910 0.4876 90.87 -0.2251 0.0023 0.2274 1275.6169 0.162416 -348.812162 -348.804709 -348.803765 -348.844408 29.737 -2000.802406 -2013.013731 -2023.682640 -1872.038187 24635 gdb_24636 c1cnccc1C2CC2 4.43923 1.098670 0.946360 2.9161 86.18 -0.2476 -0.0180 0.2297 1247.4139 0.150942 -364.861195 -364.853872 -364.852928 -364.893449 28.580 -1882.966884 -1894.370605 -1904.446517 -1760.585059 24636 gdb_24637 c1cc(cnc1)C2CC2 4.32504 1.119570 0.956540 2.4081 86.45 -0.2379 -0.0173 0.2206 1241.1231 0.150873 -364.859521 -364.852191 -364.851247 -364.891771 28.633 -1881.916434 -1893.315762 -1903.391674 -1759.532098 24637 gdb_24638 c1cnc(cn1)C2CC2 4.40389 1.153040 0.984750 0.9788 83.02 -0.2426 -0.0425 0.2001 1199.4316 0.138862 -380.906703 -380.899475 -380.898531 -380.938887 27.770 -1762.919392 -1773.493546 -1782.976462 -1646.871015 24638 gdb_24639 c1c(cncn1)C2CC2 4.46607 1.124380 0.966800 3.0158 81.63 -0.2462 -0.0371 0.2091 1212.0973 0.139142 -380.910218 -380.902970 -380.902026 -380.942487 27.673 -1765.125086 -1775.686690 -1785.169606 -1649.130048 24639 gdb_24640 c1ccnc(c1)C2CC2 4.33677 1.135630 0.968770 1.7045 86.86 -0.2377 -0.0162 0.2215 1232.2407 0.150736 -364.862531 -364.855206 -364.854262 -364.894710 28.721 -1883.805236 -1895.207702 -1905.283614 -1761.376347 24640 gdb_24641 c1cnc(nc1)C2CC2 4.44366 1.193110 1.015300 1.2843 82.90 -0.2440 -0.0346 0.2094 1174.5634 0.139070 -380.918194 -380.910990 -380.910046 -380.950295 27.696 -1770.130098 -1780.719312 -1790.202228 -1654.029638 24641 gdb_24642 c1cnc(cn1)C2CC2 4.40389 1.153040 0.984750 0.9788 83.02 -0.2426 -0.0425 0.2001 1199.4315 0.138862 -380.906703 -380.899475 -380.898531 -380.938887 27.770 -1762.919392 -1773.493546 -1782.976462 -1646.871015 24642 gdb_24643 c1cncnc1C2CC2 4.52552 1.134030 0.976480 2.8417 81.84 -0.2465 -0.0318 0.2147 1203.6514 0.139156 -380.914634 -380.907412 -380.906467 -380.946811 27.676 -1767.896166 -1778.474085 -1787.956374 -1651.843396 24643 gdb_24644 c1ncnc(n1)C2CC2 4.62541 1.193920 1.024850 1.3442 77.78 -0.2642 -0.0457 0.2184 1145.6493 0.127565 -396.973109 -396.966001 -396.965057 -397.005184 26.664 -1655.985583 -1665.745858 -1674.635778 -1546.246182 24644 gdb_24645 c1ccc(cc1)N2CC2 4.25106 1.191930 0.969570 1.3608 88.17 -0.2058 0.0044 0.2103 1210.9938 0.150453 -364.849537 -364.842189 -364.841245 -364.881670 28.886 -1875.651384 -1887.039417 -1897.115329 -1753.193630 24645 gdb_24646 c1cc(cnc1)N2CC2 4.34975 1.205960 0.983550 2.8567 83.95 -0.2178 -0.0178 0.2000 1179.4830 0.138936 -380.896541 -380.889328 -380.888383 -380.928650 27.757 -1756.542646 -1767.126212 -1776.608501 -1640.447205 24646 gdb_24647 c1cnc(cn1)N2CC2 4.46880 1.246860 1.017610 1.7847 80.74 -0.2288 -0.0407 0.1881 1135.6923 0.127098 -396.947554 -396.940441 -396.939497 -396.979694 26.799 -1639.949591 -1649.706728 -1658.596648 -1530.250978 24647 gdb_24648 c1c(cncn1)N2CC2 4.46760 1.216690 0.996130 3.4564 79.33 -0.2316 -0.0365 0.1951 1149.8506 0.127216 -396.946361 -396.939235 -396.938291 -396.978487 26.795 -1639.200973 -1648.949952 -1657.839872 -1529.493574 24648 gdb_24649 c1ccnc(c1)N2CC2 4.36054 1.236610 1.006210 1.7922 84.44 -0.2171 -0.0152 0.2019 1164.1571 0.138965 -380.903658 -380.896443 -380.895499 -380.935807 27.761 -1761.008627 -1771.590939 -1781.073855 -1644.938287 24649 gdb_24650 c1cnc(nc1)N2CC2 4.48810 1.276310 1.032970 1.4847 80.42 -0.2297 -0.0324 0.1972 1125.3669 0.127396 -396.957442 -396.950352 -396.949408 -396.989424 26.727 -1646.154400 -1655.925970 -1664.815890 -1536.356640 24650 gdb_24651 c1cnc(cn1)N2CC2 4.46880 1.246860 1.017610 1.7847 80.74 -0.2288 -0.0407 0.1881 1135.6923 0.127098 -396.947554 -396.940441 -396.939497 -396.979694 26.799 -1639.949591 -1649.706728 -1658.596648 -1530.250978 24651 gdb_24652 c1cncnc1N2CC2 4.56515 1.229010 1.008500 3.1087 79.62 -0.2392 -0.0253 0.2139 1140.7748 0.127505 -396.956806 -396.949709 -396.948765 -396.988833 26.680 -1645.755304 -1655.522482 -1664.412402 -1535.985782 24652 gdb_24653 c1ncnc(n1)N2CC2 4.70008 1.267910 1.036040 2.2995 75.34 -0.2533 -0.0412 0.2120 1102.3153 0.115989 -413.013837 -413.006851 -413.005907 -413.045748 25.666 -1532.938599 -1541.886249 -1550.183173 -1429.473660 24653 gdb_24654 C1NC1C1=CC=CC=C1 4.31548 1.112100 0.943790 1.5890 87.03 -0.2293 0.0025 0.2318 1248.1152 0.151255 -364.853058 -364.845748 -364.844803 -364.885259 28.724 -1877.860843 -1889.272722 -1899.348006 -1755.445760 24654 gdb_24655 C1NC1C1=CC=NC=C1 4.50336 1.109370 0.950420 3.6709 82.26 -0.2472 -0.0200 0.2273 1220.0372 0.139754 -380.901366 -380.894196 -380.893252 -380.933506 27.579 -1759.570377 -1770.180926 -1779.663842 -1643.494389 24655 gdb_24656 C1NC1C1=CN=CC=C1 4.38786 1.130360 0.960130 3.6885 82.58 -0.2393 -0.0184 0.2209 1214.1856 0.139692 -380.899760 -380.892567 -380.891623 -380.931986 27.637 -1758.562597 -1769.158714 -1778.641630 -1642.540576 24656 gdb_24657 C1NC1C1=CN=CC=N1 4.47192 1.165560 0.989900 1.9520 78.92 -0.2402 -0.0440 0.1962 1171.6424 0.127721 -396.947123 -396.940047 -396.939102 -396.979233 26.756 -1639.679134 -1649.459490 -1658.348782 -1529.961696 24657 gdb_24658 C1NC1C1=CN=CN=C1 4.53287 1.136680 0.971370 3.7836 77.68 -0.2453 -0.0359 0.2094 1184.2397 0.127992 -396.950384 -396.943282 -396.942338 -396.982590 26.673 -1641.725441 -1651.489481 -1660.379401 -1532.068244 24658 gdb_24659 C1NC1C1=NC=CC=C1 4.39927 1.148390 0.974020 0.6364 82.82 -0.2403 -0.0176 0.2227 1203.9220 0.139640 -380.903707 -380.896542 -380.895597 -380.935781 27.681 -1761.039375 -1771.653062 -1781.135351 -1644.921972 24659 gdb_24660 C1NC1C1=NC=CC=N1 4.55056 1.187230 1.009120 1.3888 78.87 -0.2455 -0.0362 0.2093 1159.0198 0.127756 -396.953159 -396.946074 -396.945130 -396.985244 26.766 -1643.466779 -1653.241486 -1662.131406 -1533.733652 24660 gdb_24661 C1NC1C1=NC=CN=C1 4.47192 1.165560 0.989900 1.9520 78.92 -0.2402 -0.0440 0.1962 1171.6424 0.127721 -396.947123 -396.940047 -396.939102 -396.979233 26.756 -1639.679134 -1649.459490 -1658.348782 -1529.961696 24661 gdb_24662 C1NC1C1=NC=NC=C1 4.59477 1.146440 0.981820 2.7687 77.76 -0.2476 -0.0351 0.2125 1175.5991 0.128011 -396.955022 -396.947962 -396.947018 -396.987062 26.656 -1644.635828 -1654.426223 -1663.316143 -1534.874464 24662 gdb_24663 C1NC1C1=NC=NC=N1 4.74650 1.186890 1.018080 1.9910 73.71 -0.2602 -0.0499 0.2103 1130.6722 0.116200 -413.007109 -413.000117 -412.999173 -413.039171 25.750 -1528.716718 -1537.660604 -1545.957528 -1425.346533 24663 gdb_24664 C1OC1C1=CC=CC=C1 4.37263 1.120920 0.948410 1.6412 82.97 -0.2390 -0.0074 0.2316 1221.2382 0.138430 -384.735000 -384.727789 -384.726845 -384.767127 27.937 -1816.049324 -1826.634773 -1836.117689 -1700.325369 24664 gdb_24665 C1OC1C1=CC=NC=C1 4.56212 1.118050 0.954860 2.4974 78.22 -0.2543 -0.0299 0.2245 1193.5207 0.126894 -400.782390 -400.775319 -400.774374 -400.814449 26.808 -1697.182804 -1706.966925 -1715.856217 -1587.793553 24665 gdb_24666 C1OC1C1=CN=CC=C1 4.44730 1.139620 0.965200 3.1951 78.56 -0.2514 -0.0267 0.2247 1187.4040 0.126850 -400.781178 -400.774085 -400.773141 -400.813311 26.857 -1696.422263 -1706.192578 -1715.082498 -1587.079448 24666 gdb_24667 C1OC1C1=CN=CC=N1 4.52910 1.175470 0.994690 1.6741 74.86 -0.2496 -0.0527 0.1969 1145.5231 0.114860 -416.827652 -416.820678 -416.819734 -416.859671 25.979 -1576.980945 -1585.936754 -1594.233678 -1473.943967 24667 gdb_24668 C1OC1C1=CN=CN=C1 4.59714 1.145210 0.975930 2.6135 73.69 -0.2539 -0.0442 0.2097 1158.1616 0.115124 -416.830939 -416.823931 -416.822987 -416.863069 25.906 -1579.043567 -1587.978040 -1596.274964 -1476.076243 24668 gdb_24669 C1OC1C1=NC=CC=C1 4.45394 1.158050 0.978580 1.8596 78.70 -0.2515 -0.0262 0.2253 1177.5501 0.126794 -400.784876 -400.777814 -400.776870 -400.816867 26.901 -1698.742792 -1708.532559 -1717.422480 -1589.310870 24669 gdb_24670 C1OC1C1=NC=CC=N1 4.61650 1.195330 1.013010 2.8556 74.75 -0.2544 -0.0440 0.2105 1134.1548 0.114979 -416.834023 -416.827055 -416.826111 -416.866022 25.949 -1580.978805 -1589.938379 -1598.235303 -1477.929277 24670 gdb_24671 C1OC1C1=NC=CN=C1 4.52910 1.175470 0.994690 1.6741 74.86 -0.2496 -0.0527 0.1969 1145.5227 0.114860 -416.827652 -416.820678 -416.819734 -416.859671 25.979 -1576.980945 -1585.936754 -1594.233678 -1473.943967 24671 gdb_24672 C1OC1C1=NC=NC=C1 4.65302 1.155790 0.986210 1.7582 73.68 -0.2556 -0.0448 0.2108 1149.6276 0.115131 -416.835239 -416.828280 -416.827336 -416.867195 25.890 -1581.741856 -1590.707077 -1599.004001 -1478.665345 24672 gdb_24673 C1OC1C1=NC=NC=N1 4.81665 1.194970 1.022010 1.5917 69.62 -0.2758 -0.0606 0.2152 1106.0042 0.103378 -432.886976 -432.880094 -432.879150 -432.918971 24.950 -1465.603118 -1473.727477 -1481.431405 -1368.928454 24673 gdb_24674 c1coc(=NC2CC2)[nH]1 4.44255 1.141460 0.978980 3.1557 77.13 -0.1814 0.0291 0.2106 1203.0412 0.136627 -418.001461 -417.993297 -417.992353 -418.034735 30.563 -1685.705037 -1695.691215 -1705.174131 -1570.084621 24674 gdb_24675 c1coc(=NC2CC2)o1 4.53169 1.148690 0.988490 3.0320 72.50 -0.2083 0.0152 0.2235 1179.9971 0.124691 -437.871419 -437.863845 -437.862901 -437.904016 28.628 -1616.373450 -1625.841306 -1634.731226 -1507.065775 24675 gdb_24676 c1cc2n(c1)C=CCC2 3.62179 1.595080 1.142810 1.3178 86.65 -0.1977 0.0005 0.1982 1052.8264 0.151730 -364.870249 -364.863371 -364.862426 -364.901320 28.213 -1888.648350 -1900.331313 -1910.406597 -1765.524182 24676 gdb_24677 c1c2n(cn1)C=CCC2 3.70308 1.594950 1.150770 3.6133 81.42 -0.2177 -0.0124 0.2053 1028.0642 0.140647 -380.928529 -380.921863 -380.920919 -380.959508 26.777 -1776.615403 -1787.542218 -1797.025134 -1659.810878 24677 gdb_24678 c1cn2c(n1)CCC=C2 3.66401 1.635160 1.166120 3.1788 81.04 -0.2111 -0.0120 0.1991 1020.1133 0.140372 -380.930426 -380.923729 -380.922784 -380.961412 26.973 -1777.805788 -1788.713149 -1798.195438 -1661.005655 24678 gdb_24679 c1cc2n(c1)C=CCN2 3.71196 1.640920 1.168360 2.0238 82.94 -0.1874 -0.0005 0.1869 1016.9491 0.140076 -380.906991 -380.900144 -380.899200 -380.938060 27.912 -1763.100115 -1773.913350 -1783.396266 -1646.352065 24679 gdb_24680 c1cc2n(c1)C=CCO2 3.77234 1.677990 1.186650 2.2502 79.19 -0.1880 -0.0066 0.1814 990.3509 0.127361 -400.782634 -400.775915 -400.774971 -400.813661 26.997 -1697.335916 -1707.340920 -1716.230840 -1587.299076 24680 gdb_24681 c1c2n(cn1)C=CCO2 3.86240 1.676050 1.194040 4.2796 74.24 -0.2072 -0.0209 0.1863 966.7027 0.116254 -416.838982 -416.832494 -416.831550 -416.869901 25.519 -1584.090622 -1593.351400 -1601.648324 -1480.363384 24681 gdb_24682 c1cn2c(n1)OCC=C2 3.83580 1.721620 1.212270 4.3494 73.53 -0.2053 -0.0183 0.1871 958.1688 0.116176 -416.844600 -416.838092 -416.837148 -416.875531 25.601 -1587.615968 -1596.864195 -1605.161119 -1483.896260 24682 gdb_24683 c1ccc2c(c1)CCC2 3.54060 1.496490 1.081260 0.5263 89.31 -0.2278 0.0031 0.2309 1117.2920 0.163918 -348.848025 -348.841156 -348.840212 -348.879112 28.297 -2023.306762 -2035.884552 -2046.553460 -1893.815259 24683 gdb_24684 c1ccc2c(c1)CCN2 3.63928 1.532730 1.101300 1.5511 87.11 -0.1891 0.0080 0.1972 1081.6319 0.152683 -364.893263 -364.886505 -364.885560 -364.924165 27.895 -1903.089842 -1914.848106 -1924.923391 -1779.859625 24684 gdb_24685 c1ccc2c(c1)CCO2 3.67087 1.555890 1.110680 1.4899 82.31 -0.2075 0.0006 0.2081 1058.5900 0.140003 -384.771147 -384.764441 -384.763496 -384.802325 26.833 -1838.731892 -1849.634233 -1859.116522 -1722.412431 24685 gdb_24686 c1cc2c(nc1)CCC2 3.57957 1.547830 1.110830 2.0704 85.03 -0.2388 -0.0192 0.2196 1079.1476 0.152334 -364.897576 -364.890848 -364.889904 -364.928616 27.244 -1905.796289 -1917.573378 -1927.649290 -1782.652668 24686 gdb_24687 c1cc2c(nc1)NCC2 3.68949 1.589800 1.134090 2.3728 83.01 -0.1989 -0.0102 0.1887 1042.3646 0.141279 -380.948858 -380.942250 -380.941306 -380.979698 26.782 -1789.372034 -1800.335244 -1809.818160 -1672.480285 24687 gdb_24688 c1cc2c(nc1)OCC2 3.72727 1.612870 1.143590 3.4711 77.97 -0.2211 -0.0202 0.2009 1020.3069 0.128616 -400.824617 -400.818050 -400.817106 -400.855896 25.617 -1723.680627 -1733.781012 -1742.670932 -1613.801918 24688 gdb_24689 c1cncc2c1CCC2 3.64800 1.502110 1.093750 2.7582 84.48 -0.2447 -0.0145 0.2302 1088.5905 0.152456 -364.895559 -364.888824 -364.887880 -364.926617 27.169 -1904.530603 -1916.303299 -1926.379211 -1781.398277 24689 gdb_24690 c1cncc2c1CCN2 3.75522 1.538550 1.114360 3.4617 82.52 -0.2023 -0.0117 0.1906 1053.1067 0.141177 -380.939953 -380.933339 -380.932394 -380.970816 26.753 -1783.784066 -1794.743511 -1804.225799 -1666.906750 24690 gdb_24691 c1cncc2c1CCO2 3.78676 1.561960 1.123600 3.6651 77.85 -0.2224 -0.0197 0.2027 1030.5997 0.128453 -400.816690 -400.810109 -400.809165 -400.847908 25.704 -1718.706363 -1728.797963 -1737.687883 -1608.789376 24691 gdb_24692 c1cncc2c1OCC2 3.78840 1.560740 1.122280 2.8872 77.53 -0.2337 -0.0086 0.2251 1030.8863 0.128646 -400.820326 -400.813719 -400.812774 -400.851716 25.627 -1720.987986 -1731.063270 -1739.952563 -1611.178931 24692 gdb_24693 c1c2c(ncn1)CCC2 3.69315 1.552700 1.123700 2.9460 79.86 -0.2441 -0.0339 0.2102 1051.0193 0.140751 -380.947907 -380.941279 -380.940335 -380.978942 26.246 -1788.775273 -1799.725932 -1809.208848 -1672.005888 24693 gdb_24694 c1c2c(ncn1)NCC2 3.81446 1.593960 1.146010 4.0109 77.75 -0.2209 -0.0179 0.2030 1014.9378 0.129769 -397.002444 -396.995896 -396.994952 -397.033356 25.792 -1674.393560 -1684.505240 -1693.395160 -1563.924365 24694 gdb_24695 c1c2c(ncn1)OCC2 3.84980 1.617530 1.155710 3.9627 72.86 -0.2472 -0.0302 0.2170 993.1197 0.117087 -416.876769 -416.870228 -416.869284 -416.908777 24.538 -1607.802305 -1617.029825 -1625.326749 -1504.758424 24695 gdb_24696 c1cc2c(nc1)CCN2 3.67895 1.585580 1.130990 2.8174 83.21 -0.1987 -0.0120 0.1867 1044.1652 0.141045 -380.942521 -380.935905 -380.934961 -380.973365 26.875 -1785.395509 -1796.353699 -1805.836615 -1668.506270 24696 gdb_24697 c1cc2c(nc1)CCO2 3.70786 1.609120 1.139670 1.1887 78.32 -0.2182 -0.0201 0.1981 1021.9219 0.128345 -400.819546 -400.812949 -400.812005 -400.850885 25.786 -1720.498529 -1730.580088 -1739.470008 -1610.657471 24697 gdb_24698 c1cnc2c(n1)CCC2 3.61212 1.599750 1.139920 0.9397 81.20 -0.2374 -0.0446 0.1928 1042.5975 0.140424 -380.943446 -380.936840 -380.935895 -380.974440 26.358 -1785.975955 -1796.940420 -1806.422708 -1669.180843 24698 gdb_24699 c1cnc2c(n1)CCN2 3.72223 1.643130 1.162740 2.2763 79.47 -0.2092 -0.0328 0.1765 1006.8384 0.129282 -396.994933 -396.988418 -396.987474 -397.025759 25.978 -1669.680340 -1679.812728 -1688.702648 -1559.157180 24699 gdb_24700 c1cnc2c(n1)CCO2 3.75655 1.667520 1.172360 1.9531 74.36 -0.2328 -0.0443 0.1885 985.0589 0.116597 -416.869667 -416.863164 -416.862220 -416.901332 24.751 -1603.345736 -1612.597101 -1620.894025 -1500.086620 24700 gdb_24701 c1c2c(ncn1)CCN2 3.80128 1.590640 1.144470 3.8873 78.28 -0.2134 -0.0291 0.1843 1016.1600 0.129376 -396.992054 -396.985542 -396.984598 -397.022893 25.880 -1667.873741 -1678.008012 -1686.897932 -1557.358739 24701 gdb_24702 c1c2c(ncn1)CCO2 3.83001 1.614370 1.153010 3.0630 73.54 -0.2354 -0.0381 0.1974 994.4139 0.116622 -416.867871 -416.861353 -416.860409 -416.899376 24.800 -1602.218730 -1611.460682 -1619.757606 -1498.859212 24702 gdb_24703 c1cnc2c(n1)CNC2 3.71650 1.601000 1.145280 0.8675 76.94 -0.2288 -0.0496 0.1793 1016.1365 0.129216 -396.976418 -396.969850 -396.968906 -397.007485 25.689 -1658.062011 -1668.161140 -1677.051060 -1547.690080 24703 gdb_24704 c1ccc2c(c1)OCO2 3.82111 1.617020 1.145690 0.4389 75.04 -0.2039 0.0040 0.2079 998.7276 0.115815 -420.692654 -420.686127 -420.685182 -420.723917 25.418 -1653.143595 -1662.380528 -1670.676824 -1549.992411 24704 gdb_24705 c1cc2c(nc1)OCO2 3.88104 1.676670 1.179800 2.1662 70.99 -0.2154 -0.0179 0.1975 961.1496 0.104377 -436.745278 -436.738896 -436.737951 -436.776746 24.220 -1537.561457 -1546.000198 -1553.703499 -1440.916286 24705 gdb_24706 c1cncc2c1OCO2 3.95027 1.623040 1.159040 2.6564 70.70 -0.2239 -0.0111 0.2128 971.0410 0.104298 -436.739271 -436.732818 -436.731874 -436.771213 24.229 -1533.792011 -1542.186199 -1549.890127 -1437.444279 24706 gdb_24707 c1c2c(ncn1)OCO2 4.01106 1.684910 1.195720 2.9045 66.25 -0.2372 -0.0311 0.2061 932.8003 0.092911 -452.794425 -452.788239 -452.787295 -452.825466 23.112 -1419.797471 -1427.470023 -1434.580955 -1329.261727 24707 gdb_24708 c1cnc2c(n1)OCO2 3.92499 1.741150 1.215630 1.0939 67.08 -0.2303 -0.0423 0.1880 923.9941 0.092796 -452.794478 -452.788347 -452.787403 -452.825352 23.162 -1419.830729 -1427.537794 -1434.648726 -1329.190191 24708 gdb_24709 c1ccc2c(c1)COC2 3.72304 1.500610 1.084700 1.4168 81.71 -0.2308 -0.0075 0.2233 1070.9684 0.139592 -384.762405 -384.755519 -384.754574 -384.794251 26.760 -1833.246208 -1844.035598 -1853.517886 -1717.345923 24709 gdb_24710 c1cncc2c1COC2 3.84431 1.505540 1.097520 1.2274 77.07 -0.2473 -0.0253 0.2220 1042.3482 0.128111 -400.808650 -400.801917 -400.800972 -400.840373 25.631 -1713.661191 -1723.657409 -1732.546701 -1604.061096 24710 gdb_24711 c1cc2c(nc1)COC2 3.76585 1.553440 1.115360 2.4484 77.56 -0.2393 -0.0309 0.2084 1032.7870 0.127961 -400.810700 -400.803926 -400.802982 -400.842937 25.698 -1714.947584 -1724.918075 -1733.807995 -1605.670029 24711 gdb_24712 c1cnc2c(n1)COC2 3.80193 1.606530 1.145580 1.0727 73.86 -0.2491 -0.0574 0.1917 996.3235 0.115935 -416.854819 -416.848137 -416.847193 -416.887641 24.830 -1594.028482 -1603.167523 -1611.464447 -1491.495394 24712 gdb_24713 c1c2c(ncn1)COC2 3.89404 1.557550 1.128570 1.3408 72.60 -0.2555 -0.0460 0.2095 1004.7728 0.116285 -416.859656 -416.852988 -416.852044 -416.891804 24.721 -1597.063743 -1606.211569 -1614.508493 -1494.107714 24713 gdb_24714 C1CC2C1N1C=CC=C21 3.85403 1.546480 1.323010 1.9746 82.58 -0.1975 0.0441 0.2416 994.1696 0.151165 -364.799908 -364.793198 -364.792254 -364.831104 27.281 -1844.508740 -1856.297124 -1866.373036 -1721.463010 24714 gdb_24715 C1CC2C1N1C=CN=C21 3.89852 1.588030 1.361910 3.6314 77.51 -0.2171 0.0303 0.2474 958.9586 0.139822 -380.858121 -380.851593 -380.850649 -380.889214 26.036 -1732.433750 -1743.447160 -1752.930076 -1615.700761 24715 gdb_24716 C1CC2C1N1C=NC=C21 4.09965 1.503950 1.291190 4.1318 78.13 -0.2147 0.0352 0.2499 986.8103 0.139902 -380.855928 -380.849378 -380.848434 -380.887099 26.007 -1731.057623 -1742.057228 -1751.540144 -1614.373579 24716 gdb_24717 C1NC2C1N1C=CN=C21 3.98578 1.606860 1.381190 3.0983 73.93 -0.2221 0.0184 0.2405 929.3356 0.128707 -396.896257 -396.889903 -396.888959 -396.927151 25.180 -1607.760262 -1617.993678 -1626.883598 -1497.279772 24717 gdb_24718 C1NC2C1N1C=NC=C21 4.20590 1.516760 1.304820 2.8808 74.53 -0.2184 0.0235 0.2419 958.1857 0.128782 -396.894229 -396.887851 -396.886907 -396.925199 25.169 -1606.487673 -1616.706030 -1625.595950 -1496.054875 24718 gdb_24719 C1OC2C1N1C=CC=C21 4.10200 1.545170 1.319020 2.1733 75.64 -0.2093 0.0254 0.2347 956.4130 0.127251 -400.716652 -400.710235 -400.709291 -400.747616 25.569 -1655.931618 -1666.126129 -1675.016049 -1545.855244 24719 gdb_24720 C1OC2C1N1C=CN=C21 4.18273 1.577770 1.348040 4.2407 70.76 -0.2283 0.0114 0.2397 925.5058 0.115800 -416.772437 -416.766196 -416.765252 -416.803292 24.373 -1542.333036 -1551.748808 -1560.045732 -1438.565638 24720 gdb_24721 C1OC2C1N1C=NC=C21 4.35912 1.508270 1.294030 3.7333 71.11 -0.2274 0.0159 0.2432 945.8234 0.115974 -416.771713 -416.765474 -416.764529 -416.802613 24.275 -1541.878719 -1551.295747 -1559.592043 -1438.139559 24721 gdb_24722 c1cc2n(c1)CCC=C2 3.64128 1.594860 1.141500 1.7394 88.88 -0.1848 -0.0074 0.1774 1051.9556 0.152030 -364.872973 -364.866126 -364.865182 -364.904000 28.033 -1890.357685 -1902.060100 -1912.136012 -1767.205906 24722 gdb_24723 c1cn2c(n1)C=CCC2 3.67696 1.634890 1.164290 3.8556 83.30 -0.2014 -0.0208 0.1806 1019.8890 0.140727 -380.932265 -380.925605 -380.924661 -380.963200 26.753 -1778.959777 -1789.890356 -1799.373272 -1662.127641 24723 gdb_24724 c1c2n(cn1)CCC=C2 3.71940 1.594830 1.149930 3.7951 83.33 -0.2026 -0.0181 0.1845 1027.1288 0.140932 -380.931353 -380.924712 -380.923768 -380.962293 26.625 -1778.387489 -1789.329991 -1798.812907 -1661.558491 24724 gdb_24725 c1cc2n(c1)CCCC2 3.38262 1.529750 1.100230 2.2112 85.86 -0.1891 0.0467 0.2358 1114.3627 0.175676 -366.072936 -366.065666 -366.064722 -366.104516 29.590 -2015.493647 -2028.707732 -2039.969636 -1879.317919 24725 gdb_24726 c1c2n(cn1)CCCC2 3.45352 1.528840 1.107200 4.3430 80.91 -0.2076 0.0346 0.2421 1089.4320 0.164626 -382.132419 -382.125365 -382.124420 -382.163902 28.171 -1904.215594 -1916.676040 -1927.344320 -1774.356371 24726 gdb_24727 c1cn2c(n1)CCCC2 3.41393 1.568610 1.123630 3.8930 80.97 -0.2086 0.0365 0.2451 1080.4422 0.164461 -382.135639 -382.128574 -382.127630 -382.167100 28.307 -1906.236173 -1918.689716 -1929.358624 -1776.363145 24727 gdb_24728 c1cc2n(c1)CCOC2 3.57923 1.549600 1.122540 1.7080 78.59 -0.1980 0.0395 0.2374 1059.5273 0.151655 -401.985542 -401.978511 -401.977567 -402.016997 28.001 -1824.319893 -1835.906219 -1845.982131 -1701.180664 24728 gdb_24729 c1cn2c(n1)CNCC2 3.51360 1.577460 1.135220 3.7043 77.11 -0.2128 0.0324 0.2452 1051.0290 0.153202 -398.170005 -398.163027 -398.162083 -398.201451 27.671 -1779.196975 -1790.815932 -1800.891844 -1655.691909 24729 gdb_24730 c1cn2c(n1)COCC2 3.61023 1.592070 1.148280 3.5987 73.82 -0.2174 0.0294 0.2468 1025.3780 0.140390 -418.047105 -418.040276 -418.039332 -418.078428 26.735 -1714.347058 -1725.170961 -1734.653877 -1597.502372 24730 gdb_24731 c1c2n(cn1)CCOC2 3.66160 1.547830 1.129770 3.4036 73.80 -0.2169 0.0270 0.2439 1034.7716 0.140581 -418.044071 -418.037257 -418.036313 -418.075418 26.584 -1712.443196 -1723.276511 -1732.759427 -1595.613570 24731 gdb_24732 c1cc2n(c1)CCCN2 3.45356 1.572270 1.124970 2.9243 82.60 -0.1702 0.0518 0.2220 1078.5321 0.163980 -382.110986 -382.103692 -382.102748 -382.142642 29.485 -1890.766193 -1903.076037 -1913.744945 -1761.015530 24732 gdb_24733 c1cc2n(c1)CCCO2 3.49871 1.610890 1.145420 3.2849 78.70 -0.1771 0.0514 0.2285 1049.3591 0.151441 -401.987976 -401.980886 -401.979942 -402.019460 28.380 -1825.847250 -1837.396553 -1847.472465 -1702.726219 24733 gdb_24734 c1c2n(cn1)CCCO2 3.57678 1.608900 1.152740 5.2789 74.11 -0.1948 0.0370 0.2318 1025.0460 0.140395 -418.045893 -418.039051 -418.038107 -418.077234 26.897 -1713.586517 -1724.402262 -1733.885178 -1596.753126 24734 gdb_24735 c1cn2c(n1)OCCC2 3.54247 1.655330 1.173090 5.2043 73.66 -0.1985 0.0427 0.2412 1015.0005 0.140431 -418.052394 -418.045562 -418.044618 -418.083692 26.904 -1717.665953 -1728.487973 -1737.970889 -1600.805579 24735 gdb_24736 C#CC(=O)c1ccc[nH]1 3.71586 1.223720 0.920560 2.4451 82.25 -0.2303 -0.0646 0.1657 1179.8048 0.101714 -399.573651 -399.565957 -399.565013 -399.606178 28.687 -1566.539823 -1574.155900 -1581.859828 -1470.815208 24736 gdb_24737 C#CC(=O)c1ccco1 3.58655 1.287810 0.947570 3.4490 77.31 -0.2465 -0.0751 0.1714 1140.8508 0.088732 -419.432419 -419.424843 -419.423899 -419.465036 27.623 -1490.186410 -1496.987980 -1504.098912 -1401.255835 24737 gdb_24738 C#CC(=O)c1cnc[nH]1 3.75760 1.227110 0.925030 0.2949 76.19 -0.2511 -0.0763 0.1748 1155.4814 0.090334 -415.629182 -415.621652 -415.620708 -415.661700 27.366 -1452.781854 -1459.611662 -1466.722594 -1363.428965 24738 gdb_24739 C#CC(=O)c1cnco1 3.67862 1.278140 0.948560 3.1273 71.54 -0.2693 -0.0879 0.1815 1119.9090 0.077337 -435.489239 -435.481813 -435.480869 -435.521870 26.374 -1377.237300 -1383.243817 -1389.761753 -1294.692884 24739 gdb_24740 C#CC(=O)c1[nH]ccn1 3.79993 1.254210 0.942970 2.2934 77.76 -0.2453 -0.0772 0.1682 1143.9694 0.090151 -415.627343 -415.619830 -415.618886 -415.659808 27.437 -1451.627865 -1458.468340 -1465.579272 -1362.241718 24740 gdb_24741 C#CC(=O)c1ncco1 3.82396 1.271920 0.954450 2.8364 72.43 -0.2671 -0.0895 0.1776 1120.5408 0.077210 -435.486068 -435.478661 -435.477717 -435.518646 26.421 -1375.247469 -1381.265908 -1387.783844 -1292.669795 24741 gdb_24742 c1cc([nH]c1)C(=O)C#N 3.70239 1.233480 0.925230 5.4679 76.98 -0.2512 -0.0887 0.1625 1151.8345 0.091224 -415.675486 -415.668099 -415.667155 -415.707876 26.797 -1481.838031 -1488.757572 -1495.868504 -1392.404820 24742 gdb_24743 c1cc(oc1)C(=O)C#N 3.61830 1.292190 0.952150 5.5462 72.34 -0.2677 -0.1009 0.1667 1114.6666 0.078199 -435.533155 -435.525897 -435.524953 -435.565589 25.753 -1404.794986 -1410.906923 -1417.424859 -1322.126950 24743 gdb_24744 c1c([nH]cn1)C(=O)C#N 3.75480 1.234450 0.929020 4.4265 71.02 -0.2730 -0.1016 0.1714 1128.7731 0.079742 -431.729173 -431.721939 -431.720995 -431.761558 25.543 -1366.922935 -1373.049305 -1379.567241 -1283.863961 24744 gdb_24745 c1c(ocn1)C(=O)C#N 3.71301 1.280980 0.952410 3.2031 66.51 -0.2915 -0.1150 0.1765 1094.6097 0.066717 -451.588145 -451.581025 -451.580080 -451.620602 24.563 -1290.697534 -1296.006888 -1301.931200 -1214.421305 24745 gdb_24746 c1cnc([nH]1)C(=O)C#N 3.82158 1.256300 0.945490 6.4311 72.76 -0.2664 -0.1032 0.1632 1119.1555 0.079591 -431.727044 -431.719839 -431.718895 -431.759345 25.592 -1365.586968 -1371.731536 -1378.249472 -1282.475284 24746 gdb_24747 c1coc(n1)C(=O)C#N 3.85014 1.274460 0.957510 5.4926 67.66 -0.2880 -0.1172 0.1709 1095.4070 0.066587 -451.584697 -451.577595 -451.576651 -451.617067 24.626 -1288.533883 -1293.854532 -1299.779472 -1212.203061 24747 gdb_24748 C#CC(=O)c1cc[nH]c1 3.59714 1.216580 0.909110 5.5103 78.49 -0.2305 -0.0516 0.1788 1189.4296 0.101525 -399.567778 -399.559982 -399.559038 -399.600469 29.036 -1562.854463 -1570.406533 -1578.110461 -1467.232759 24748 gdb_24749 C#CC(=O)c1c[nH]cn1 3.71977 1.237840 0.928770 4.7790 74.45 -0.2461 -0.0602 0.1859 1155.4608 0.090002 -415.624136 -415.616538 -415.615594 -415.656787 27.685 -1449.615443 -1456.402581 -1463.513513 -1360.346013 24749 gdb_24750 C#CC(=O)c1ccoc1 3.62142 1.216590 0.910660 2.8254 73.22 -0.2488 -0.0685 0.1803 1171.0381 0.088809 -419.431117 -419.423519 -419.422575 -419.463793 27.718 -1489.369394 -1496.157159 -1503.268091 -1400.475841 24750 gdb_24751 C#CC(=O)c1cocn1 3.75786 1.232620 0.928170 2.4773 69.20 -0.2683 -0.0779 0.1904 1138.7277 0.077262 -435.488420 -435.480985 -435.480040 -435.521089 26.500 -1376.723371 -1382.724239 -1389.241548 -1294.202800 24751 gdb_24752 c1c[nH]cc1C(=O)C#N 3.58132 1.231450 0.916360 6.6911 73.42 -0.2495 -0.0762 0.1733 1158.7854 0.091089 -415.671437 -415.663977 -415.663033 -415.703954 27.060 -1479.297247 -1486.170980 -1493.281912 -1389.943730 24752 gdb_24753 c1c(nc[nH]1)C(=O)C#N 3.75242 1.240270 0.932170 8.1610 69.28 -0.2670 -0.0866 0.1804 1129.7592 0.079523 -431.726111 -431.718849 -431.717904 -431.758554 25.765 -1365.001502 -1371.110303 -1377.627611 -1281.978924 24753 gdb_24754 c1cocc1C(=O)C#N 3.61817 1.228250 0.916970 4.3520 68.25 -0.2684 -0.0945 0.1739 1141.9047 0.078264 -435.532315 -435.525028 -435.524084 -435.564825 25.852 -1404.267878 -1410.361618 -1416.879554 -1321.647533 24754 gdb_24755 c1c(nco1)C(=O)C#N 3.79585 1.233220 0.930810 5.2323 64.06 -0.2897 -0.1057 0.1839 1114.0023 0.066680 -451.588119 -451.580997 -451.580053 -451.620598 24.665 -1290.681219 -1295.989318 -1301.914258 -1214.418795 24755 gdb_24756 C#CC(=O)n1cccc1 3.67394 1.299210 0.959800 2.6923 78.54 -0.2284 -0.0656 0.1628 1139.3667 0.101185 -399.567827 -399.560219 -399.559275 -399.600269 28.456 -1562.885211 -1570.555253 -1578.259181 -1467.107257 24756 gdb_24757 C#CC(=O)n1ccnc1 3.69157 1.310710 0.967280 2.0055 73.17 -0.2489 -0.0793 0.1696 1113.4042 0.089791 -415.623318 -415.615866 -415.614922 -415.655745 27.169 -1449.102141 -1455.980895 -1463.091827 -1359.692149 24757 gdb_24758 c1ccn(c1)C(=O)C#N 3.66934 1.310890 0.965840 3.4967 73.36 -0.2481 -0.0907 0.1573 1111.5955 0.090605 -415.666421 -415.659118 -415.658174 -415.698692 26.640 -1476.149662 -1483.121914 -1490.232846 -1386.641778 24758 gdb_24759 c1cn(cn1)C(=O)C#N 3.69485 1.320630 0.972890 2.1276 68.18 -0.2694 -0.1055 0.1640 1086.6747 0.079096 -431.719798 -431.712640 -431.711696 -431.752055 25.424 -1361.040038 -1367.214099 -1373.732035 -1277.900743 24759 gdb_24760 c1c[nH]c2c1C(=O)C=C2 3.47508 1.655900 1.121500 5.2025 77.37 -0.2004 -0.0747 0.1257 993.5187 0.104066 -399.599755 -399.593233 -399.592289 -399.630573 25.936 -1582.920318 -1591.271835 -1598.975763 -1486.123290 24760 gdb_24761 c1coc2c1C(=O)C=C2 3.53779 1.659160 1.129460 2.5965 72.14 -0.2172 -0.0914 0.1258 973.5423 0.091298 -419.461817 -419.455494 -419.454550 -419.492559 24.710 -1508.633920 -1516.221759 -1523.332691 -1418.526765 24761 gdb_24762 c1[nH]c2c(n1)C(=O)C=C2 3.48845 1.706510 1.145930 6.5201 71.81 -0.2166 -0.0863 0.1303 961.7895 0.092481 -415.649954 -415.643619 -415.642674 -415.680671 24.718 -1465.816471 -1473.396152 -1480.506457 -1375.333438 24762 gdb_24763 c1nc2c(o1)C=CC2=O 3.54727 1.707820 1.152810 4.0107 67.01 -0.2349 -0.1031 0.1318 942.8250 0.079686 -435.513170 -435.507009 -435.506065 -435.543829 23.591 -1392.254218 -1399.054533 -1405.572469 -1308.472354 24763 gdb_24764 c1c[nH]c2c1C=CC2=O 3.40544 1.693620 1.131090 3.0547 77.19 -0.2054 -0.0766 0.1288 987.8793 0.104251 -399.600579 -399.594076 -399.593132 -399.631428 25.770 -1583.437385 -1591.800825 -1599.504753 -1486.659810 24764 gdb_24765 c1[nH]c2c(n1)C=CC2=O 3.50837 1.699650 1.144970 1.9866 71.29 -0.2188 -0.0883 0.1306 961.3112 0.092713 -415.653990 -415.647663 -415.646719 -415.684777 24.547 -1468.349097 -1475.933798 -1483.044730 -1377.909990 24765 gdb_24766 c1coc2c1C=CC2=O 3.42667 1.716580 1.143660 3.8659 72.17 -0.2233 -0.0930 0.1303 966.7842 0.091423 -419.458710 -419.452394 -419.451450 -419.489483 24.592 -1506.684250 -1514.276481 -1521.387413 -1416.596547 24766 gdb_24767 c1nc2c(o1)C(=O)C=C2 3.52560 1.721670 1.156780 1.7350 66.65 -0.2381 -0.1052 0.1329 940.9672 0.079862 -435.513264 -435.507105 -435.506161 -435.543986 23.443 -1392.313204 -1399.114774 -1405.632710 -1308.570873 24767 gdb_24768 c1cc2n(c1)C(=O)C=C2 3.42423 1.798620 1.179220 2.7836 79.13 -0.2148 -0.0826 0.1322 956.3229 0.104026 -399.623699 -399.617371 -399.616426 -399.654418 25.085 -1597.945393 -1606.418647 -1614.121948 -1501.086242 24768 gdb_24769 c1c2n(cn1)C(=O)C=C2 3.50803 1.788190 1.184430 2.9032 74.03 -0.2370 -0.0958 0.1412 934.8823 0.092805 -415.677459 -415.671330 -415.670385 -415.708078 23.718 -1483.076106 -1490.785054 -1497.895358 -1392.531577 24769 gdb_24770 c1cn2c(n1)C=CC2=O 3.51575 1.810460 1.195060 0.7483 72.74 -0.2318 -0.0994 0.1324 930.0069 0.092455 -415.675326 -415.669151 -415.668207 -415.705984 23.970 -1481.737629 -1489.417712 -1496.528644 -1391.217573 24770 gdb_24771 c1cc2n(c1)C=CC2=O 3.54110 1.709850 1.153080 4.1178 78.68 -0.2256 -0.0800 0.1456 973.4501 0.103844 -399.608662 -399.602283 -399.601338 -399.639435 25.249 -1588.509541 -1596.950792 -1604.654092 -1491.684274 24771 gdb_24772 c1cn2c(n1)C(=O)C=C2 3.55945 1.762670 1.178880 5.6278 73.07 -0.2381 -0.0976 0.1405 942.3605 0.092163 -415.656234 -415.650008 -415.649063 -415.686907 24.165 -1469.757227 -1477.405307 -1484.515612 -1379.246584 24772 gdb_24773 c1c2n(cn1)C=CC2=O 3.62831 1.702620 1.158830 4.0400 73.50 -0.2542 -0.0929 0.1613 951.1186 0.092685 -415.662713 -415.656555 -415.655610 -415.693357 23.831 -1473.822858 -1481.513608 -1488.623913 -1383.294017 24773 gdb_24774 N=C1C=C2CCN2C=N1 4.19059 1.379500 1.051720 6.7157 82.67 -0.1987 -0.0192 0.1795 1093.4135 0.127728 -396.944802 -396.937668 -396.936724 -396.976859 27.080 -1638.222686 -1647.966646 -1656.856566 -1528.471989 24774 gdb_24775 N=C1C=CN2CCC2=N1 4.01196 1.428090 1.067500 6.3543 82.44 -0.2009 -0.0184 0.1824 1081.4002 0.127700 -396.950870 -396.943736 -396.942792 -396.983021 27.136 -1642.030411 -1651.774370 -1660.664290 -1532.338700 24775 gdb_24776 N=C1N=CN2CCC2=N1 4.18230 1.457260 1.104770 7.1346 76.97 -0.2280 -0.0328 0.1952 1040.4262 0.116016 -413.001285 -412.994426 -412.993482 -413.032878 26.042 -1525.062106 -1534.089450 -1542.386374 -1421.397619 24776 gdb_24777 c1c2n(cnc1=O)CC2 4.21869 1.374800 1.050740 8.2238 76.01 -0.2250 -0.0260 0.1990 1073.0405 0.115390 -416.842963 -416.836040 -416.835096 -416.874652 26.170 -1586.588736 -1595.576547 -1603.873471 -1483.344680 24777 gdb_24778 c1cn2c(cc1=O)CC2 4.06618 1.351730 1.027730 7.0084 81.08 -0.2069 -0.0100 0.1969 1107.1873 0.127152 -400.789090 -400.782088 -400.781144 -400.820638 27.191 -1701.387115 -1711.214533 -1720.104453 -1591.677206 24778 gdb_24779 c1cn2c(nc1=O)CC2 4.05800 1.421730 1.067170 7.7111 75.93 -0.2275 -0.0275 0.2000 1061.3961 0.115379 -416.849075 -416.842165 -416.841220 -416.880727 26.220 -1590.424071 -1599.420040 -1607.716336 -1487.156797 24779 gdb_24780 c1nc(=O)nc2n1CC2 4.20649 1.448060 1.096860 8.5935 70.76 -0.2440 -0.0421 0.2019 1025.2877 0.103480 -432.900805 -432.893961 -432.893017 -432.932783 25.242 -1474.280940 -1482.429144 -1490.133072 -1377.595608 24780 gdb_24781 N=C1C=CN=C2CCN12 2.54704 2.070960 1.159060 1.3399 80.09 -0.2112 -0.0284 0.1829 1007.3100 0.128301 -396.961373 -396.954523 -396.953579 -396.992625 26.807 -1648.621138 -1658.543310 -1667.433230 -1538.365296 24781 gdb_24782 N=C1N=CN=C2CCN12 2.68798 2.053610 1.181690 3.4808 75.22 -0.2303 -0.0462 0.1841 976.9491 0.116612 -413.016520 -413.009761 -413.008817 -413.047864 25.773 -1534.622205 -1543.712301 -1552.009225 -1430.801469 24782 gdb_24783 c1cc2n(c(=O)c1)CC2 2.51272 2.031600 1.139590 4.5876 79.91 -0.2093 -0.0273 0.1819 1018.6510 0.127506 -400.806098 -400.799237 -400.798293 -400.837339 26.939 -1712.059788 -1721.975685 -1730.865605 -1602.157234 24783 gdb_24784 c1cnc2n(c1=O)CC2 2.56950 2.057050 1.159290 3.0950 74.41 -0.2383 -0.0365 0.2018 989.3760 0.116045 -416.864360 -416.857662 -416.856718 -416.895533 25.810 -1600.015546 -1609.144547 -1617.441471 -1496.447695 24784 gdb_24785 c1c2n(c(=O)cn1)CC2 2.56277 2.036040 1.151200 4.9343 76.14 -0.2233 -0.0488 0.1745 994.0877 0.115627 -416.845544 -416.838793 -416.837849 -416.876767 26.003 -1588.208336 -1597.304079 -1605.601003 -1484.671861 24785 gdb_24786 c1cnc(=O)n2c1CC2 2.63888 2.028190 1.163750 6.5022 75.21 -0.2310 -0.0461 0.1849 986.9850 0.115709 -416.855785 -416.849026 -416.848081 -416.887105 25.904 -1594.634656 -1603.725379 -1612.021675 -1491.159049 24786 gdb_24787 c1nc2n(c(=O)n1)CC2 2.69911 2.054020 1.183980 5.2951 69.50 -0.2593 -0.0551 0.2043 958.3385 0.104227 -432.916634 -432.910013 -432.909069 -432.947927 24.830 -1484.213780 -1492.501919 -1500.205847 -1387.098604 24787 gdb_24788 N=C1C=C(NC=N1)C#C 3.80444 1.217650 0.922420 5.7651 84.62 -0.2140 -0.0515 0.1625 1178.4746 0.102625 -395.733652 -395.726034 -395.725090 -395.765862 28.876 -1506.066781 -1513.729921 -1521.433849 -1409.783055 24788 gdb_24789 N=C1C=C(NC=N1)C#N 3.78136 1.225200 0.925370 4.1366 77.75 -0.2365 -0.0759 0.1606 1149.9639 0.092209 -411.833945 -411.826664 -411.825720 -411.866011 26.853 -1420.397369 -1427.382800 -1434.493732 -1330.400656 24789 gdb_24790 N=C1C=C(OC=N1)C#C 3.89810 1.230530 0.935290 3.2912 80.47 -0.2397 -0.0620 0.1777 1152.9634 0.089939 -415.600357 -415.593016 -415.592072 -415.632407 27.476 -1434.693907 -1441.642314 -1448.753246 -1345.047344 24790 gdb_24791 N=C1C=C(OC=N1)C#N 3.87560 1.237830 0.938180 2.5683 73.29 -0.2661 -0.0871 0.1790 1125.1136 0.079481 -431.698997 -431.691996 -431.691052 -431.730888 25.480 -1347.987223 -1354.259803 -1360.777739 -1264.618260 24791 gdb_24792 N=C1C=CNC(=N1)C#C 3.55476 1.287600 0.945220 6.0118 83.27 -0.2127 -0.0526 0.1600 1157.6473 0.102548 -395.730503 -395.722896 -395.721951 -395.762699 28.909 -1504.090755 -1511.760797 -1519.464098 -1407.798244 24792 gdb_24793 N=C1C=CNC(=N1)C#N 3.54166 1.293410 0.947420 5.0495 76.80 -0.2332 -0.0774 0.1558 1130.9305 0.092035 -411.830132 -411.822854 -411.821910 -411.862164 26.982 -1418.004678 -1424.991990 -1432.102922 -1327.986629 24793 gdb_24794 N=C1C=COC(=C1)C#C 3.63379 1.235470 0.921990 2.6402 85.10 -0.2245 -0.0501 0.1744 1183.6740 0.101624 -399.539706 -399.532260 -399.531316 -399.571688 28.533 -1545.239030 -1553.010729 -1560.714657 -1449.172422 24794 gdb_24795 N=C1C=COC(=C1)C#N 3.61733 1.243050 0.925140 4.3641 77.87 -0.2472 -0.0742 0.1730 1155.3813 0.091261 -415.639969 -415.632874 -415.631930 -415.671787 26.484 -1459.550793 -1466.653568 -1473.764500 -1369.758648 24795 gdb_24796 N=C1C=COC(=N1)C#C 3.63041 1.302460 0.958560 3.4634 78.97 -0.2415 -0.0654 0.1761 1132.2640 0.089838 -415.596934 -415.589592 -415.588647 -415.628982 27.513 -1432.545944 -1439.493723 -1446.604028 -1342.898125 24796 gdb_24797 N=C1C=COC(=N1)C#N 3.61767 1.308350 0.960850 3.4112 72.26 -0.2635 -0.0912 0.1722 1106.0673 0.079299 -431.694539 -431.687523 -431.686579 -431.726416 25.617 -1345.189788 -1351.452956 -1357.970892 -1261.812040 24797 gdb_24798 N=C1N=CNC(=N1)C#C 3.80322 1.280620 0.958030 6.9569 78.49 -0.2339 -0.0663 0.1676 1130.0061 0.090620 -411.782551 -411.774990 -411.774046 -411.815394 27.790 -1388.147172 -1394.956900 -1402.067832 -1298.638033 24798 gdb_24799 N=C1N=COC(=N1)C#C 3.89257 1.295150 0.971810 4.3734 74.55 -0.2623 -0.0770 0.1853 1104.7717 0.077965 -431.651523 -431.644259 -431.643315 -431.683849 26.468 -1318.196861 -1324.304406 -1330.822342 -1235.100864 24799 gdb_24800 N=C1N=COC(=N1)C#N 3.87767 1.300850 0.974080 4.3400 67.78 -0.2876 -0.1037 0.1839 1078.7745 0.067353 -447.747266 -447.740324 -447.739380 -447.779424 24.614 -1229.672284 -1235.092707 -1241.017647 -1152.848240 24800 gdb_24801 C#Cc1cc(=O)nc[nH]1 3.81659 1.215750 0.922040 7.4067 77.45 -0.2372 -0.0622 0.1749 1158.1156 0.090329 -415.629901 -415.622473 -415.621529 -415.662044 27.797 -1453.233033 -1460.126847 -1467.237779 -1363.644828 24801 gdb_24802 C#Cc1cc(=O)nco1 3.90952 1.228730 0.934900 5.1944 73.53 -0.2582 -0.0755 0.1827 1132.8256 0.077437 -435.494453 -435.487215 -435.486270 -435.526537 26.602 -1380.509132 -1386.633620 -1393.150929 -1297.621469 24802 gdb_24803 c1c(ocnc1=O)C#N 3.89257 1.234600 0.937310 2.2242 66.62 -0.2800 -0.1014 0.1786 1105.8208 0.066922 -451.591384 -451.584471 -451.583527 -451.623326 24.667 -1292.730036 -1298.169284 -1304.094224 -1216.130640 24803 gdb_24804 C#Cc1cc(=O)cc[nH]1 3.59472 1.215860 0.908550 6.3247 82.61 -0.2204 -0.0475 0.1729 1188.8307 0.102115 -399.574324 -399.566789 -399.565845 -399.606333 28.936 -1566.962137 -1574.677987 -1582.381915 -1470.912471 24804 gdb_24805 c1c[nH]c(cc1=O)C#N 3.58115 1.222170 0.911200 5.0582 75.96 -0.2401 -0.0717 0.1684 1160.7110 0.091751 -415.674950 -415.667762 -415.666818 -415.706801 26.892 -1481.501686 -1488.546102 -1495.657034 -1391.730248 24805 gdb_24806 C#Cc1[nH]ccc(=O)n1 3.60077 1.281260 0.945000 7.4149 77.03 -0.2354 -0.0591 0.1763 1139.1433 0.090246 -415.627272 -415.619848 -415.618904 -415.659402 27.834 -1451.583312 -1458.479636 -1465.590568 -1361.986949 24806 gdb_24807 C#Cc1cc(=O)cco1 3.67696 1.228940 0.921080 3.8678 78.44 -0.2405 -0.0628 0.1778 1163.1928 0.089261 -419.436237 -419.428921 -419.427977 -419.468170 27.618 -1492.582240 -1499.546962 -1506.657894 -1403.222448 24807 gdb_24808 c1coc(cc1=O)C#N 3.66519 1.234910 0.923690 3.2627 71.46 -0.2616 -0.0875 0.1740 1135.7513 0.078838 -435.535053 -435.528076 -435.527132 -435.566825 25.621 -1405.985998 -1412.274265 -1418.792201 -1322.902551 24808 gdb_24809 C#Cc1nc(=O)cco1 3.68074 1.295010 0.957960 4.9427 72.87 -0.2560 -0.0739 0.1821 1114.2862 0.077337 -435.491447 -435.484205 -435.483261 -435.523525 26.644 -1378.622840 -1384.744818 -1391.262754 -1295.731411 24809 gdb_24810 c1coc(nc1=O)C#N 3.67543 1.298960 0.959760 5.1599 66.24 -0.2793 -0.1002 0.1792 1088.7965 0.066785 -451.587842 -451.580922 -451.579978 -451.619753 24.773 -1290.507399 -1295.942254 -1301.867194 -1213.888550 24810 gdb_24811 C#Cc1nc(=O)nco1 3.90591 1.294300 0.972160 5.8831 67.85 -0.2734 -0.0889 0.1846 1084.9052 0.065405 -451.547556 -451.540324 -451.539379 -451.580390 25.629 -1265.227571 -1270.466644 -1276.390957 -1189.187913 24811 gdb_24812 c1nc(=O)nc(o1)C#N 3.89816 1.297770 0.973630 4.1350 61.32 -0.2976 -0.1162 0.1814 1059.9773 0.054745 -467.641679 -467.634747 -467.633803 -467.674471 23.830 -1175.686430 -1180.224575 -1185.556519 -1105.997790 24812 gdb_24813 N=C1C=CNC=C1C#N 2.99272 1.509590 1.003440 8.7552 80.33 -0.2174 -0.0479 0.1694 1089.9258 0.104380 -395.780866 -395.773553 -395.772609 -395.812751 27.758 -1535.693991 -1543.548521 -1551.252449 -1439.206324 24813 gdb_24814 N=C1C=COC=C1C#C 3.01634 1.505300 1.004170 2.9179 81.28 -0.2212 -0.0352 0.1860 1096.6561 0.101845 -399.538384 -399.530929 -399.529985 -399.570355 28.573 -1544.409463 -1552.175514 -1559.879442 -1448.335953 24814 gdb_24815 N=C1C=COC=C1C#N 3.00441 1.521050 1.009810 6.4818 74.68 -0.2472 -0.0587 0.1885 1069.1582 0.091628 -415.642905 -415.635826 -415.634882 -415.674694 26.413 -1461.393160 -1468.505974 -1475.616906 -1371.582817 24815 gdb_24816 N=C1N=CNC=C1C#C 3.09873 1.514710 1.017390 5.9761 82.72 -0.2097 -0.0414 0.1683 1084.3976 0.102774 -395.732216 -395.724626 -395.723682 -395.764378 28.910 -1505.165678 -1512.846388 -1520.550316 -1408.851831 24816 gdb_24817 N=C1N=CNC=C1C#N 3.08241 1.530060 1.022500 8.4229 75.76 -0.2355 -0.0646 0.1710 1057.3319 0.092596 -411.837184 -411.829988 -411.829044 -411.869162 26.686 -1422.429871 -1429.468640 -1436.579572 -1332.377937 24817 gdb_24818 N=C1N=COC=C1C#C 3.10383 1.525680 1.022890 3.0789 76.78 -0.2356 -0.0505 0.1852 1064.4894 0.090100 -415.598696 -415.591353 -415.590409 -415.630728 27.564 -1433.651615 -1440.598767 -1447.709699 -1343.993756 24818 gdb_24819 N=C1N=COC=C1C#N 3.08964 1.540970 1.028170 5.7571 70.25 -0.2649 -0.0746 0.1903 1037.6238 0.079798 -431.701631 -431.694649 -431.693705 -431.733496 25.456 -1349.640082 -1355.924585 -1362.442521 -1266.254804 24819 gdb_24820 C#Cc1c[nH]ccc1=O 3.03592 1.495200 1.001810 6.5692 81.84 -0.2150 -0.0331 0.1818 1098.3181 0.102255 -399.574695 -399.567144 -399.566199 -399.606691 29.000 -1567.194942 -1574.900753 -1582.604053 -1471.137120 24820 gdb_24821 c1c[nH]cc(c1=O)C#N 3.01639 1.511490 1.006930 9.2374 74.80 -0.2433 -0.0562 0.1871 1071.1408 0.092196 -415.680189 -415.673060 -415.672115 -415.711970 26.682 -1484.789205 -1491.870645 -1498.980949 -1394.973842 24821 gdb_24822 C#Cc1coccc1=O 3.04690 1.505870 1.007790 3.6962 76.06 -0.2411 -0.0452 0.1959 1077.7506 0.089446 -419.436308 -419.428957 -419.428012 -419.468252 27.715 -1492.626793 -1499.569552 -1506.679857 -1403.273904 24822 gdb_24823 c1cocc(c1=O)C#N 3.02843 1.521810 1.012840 6.6095 69.44 -0.2654 -0.0693 0.1961 1051.0363 0.079231 -435.539541 -435.532574 -435.531630 -435.571289 25.540 -1408.802258 -1415.096801 -1421.614737 -1325.703751 24823 gdb_24824 C#Cc1c[nH]cnc1=O 3.13636 1.518850 1.023300 7.2721 77.25 -0.2318 -0.0497 0.1820 1064.2254 0.090406 -415.629875 -415.622442 -415.621498 -415.662001 27.902 -1453.216718 -1460.107394 -1467.218326 -1363.617845 24824 gdb_24825 C#Cc1cocnc1=O 3.14395 1.528380 1.028430 4.5913 71.52 -0.2550 -0.0601 0.1949 1044.8363 0.077555 -435.494008 -435.486746 -435.485802 -435.526104 26.744 -1380.229891 -1386.339318 -1392.857254 -1297.349757 24825 gdb_24826 c1c(c(=O)nco1)C#N 3.12226 1.543900 1.033070 6.3675 64.97 -0.2832 -0.0856 0.1977 1018.8539 0.067265 -451.595547 -451.588656 -451.587712 -451.627450 24.625 -1295.342356 -1300.795409 -1306.720349 -1218.718487 24826 gdb_24827 N=C1C=CNC=CC1=O 2.66726 1.662080 1.023990 7.8954 81.87 -0.2227 -0.0513 0.1714 1085.4505 0.115856 -416.835608 -416.828211 -416.827267 -416.868375 28.048 -1581.973407 -1590.663779 -1598.960703 -1479.405806 24827 gdb_24828 N=C1C=CNC=NC1=N 2.69093 1.742750 1.057730 6.1797 81.62 -0.2323 -0.0494 0.1829 1058.3131 0.116819 -413.008881 -413.001593 -413.000649 -413.041537 27.647 -1529.828664 -1538.586807 -1546.883731 -1426.831219 24828 gdb_24829 N=C1C=CNC=NC1=O 2.70684 1.744580 1.075240 6.9527 76.00 -0.2423 -0.0634 0.1789 1033.5763 0.104077 -432.901612 -432.894354 -432.893409 -432.934612 26.929 -1474.787340 -1482.675755 -1490.379056 -1378.743322 24829 gdb_24830 N=C1C=COC=CC1=N 2.68190 1.657820 1.049530 4.2566 80.28 -0.2379 -0.0513 0.1866 1074.3028 0.115054 -416.803140 -416.795776 -416.794832 -416.835818 27.770 -1561.599445 -1570.310525 -1578.607449 -1458.975995 24830 gdb_24831 N=C1C=COC=CC1=O 2.72234 1.654530 1.029090 5.2112 75.64 -0.2523 -0.0699 0.1824 1064.7041 0.102662 -436.698078 -436.690790 -436.689846 -436.731143 26.964 -1507.943033 -1515.813250 -1523.517178 -1412.299993 24831 gdb_24832 N=C1C=COC=NC1=N 2.75143 1.732590 1.063130 3.4664 75.62 -0.2583 -0.0656 0.1927 1038.1139 0.103580 -432.874587 -432.867363 -432.866418 -432.908004 26.675 -1457.828909 -1465.738660 -1473.441960 -1362.046563 24832 gdb_24833 N=C1C=COC=NC1=O 2.73870 1.742810 1.113520 4.1279 69.97 -0.2627 -0.0762 0.1865 1001.2729 0.090724 -452.766300 -452.759129 -452.758185 -452.798738 26.134 -1402.148780 -1409.203236 -1416.314168 -1312.489667 24833 gdb_24834 N=C1N=CNC=CC1=O 2.57301 1.773950 1.151210 7.7425 75.11 -0.2365 -0.0598 0.1767 1008.4327 0.103463 -432.894567 -432.887219 -432.886275 -432.926866 27.370 -1470.366539 -1478.198478 -1485.902406 -1373.882637 24834 gdb_24835 N=C1N=CNC=NC1=N 2.45568 1.892220 1.281690 7.3310 74.40 -0.2497 -0.0577 0.1920 961.1973 0.104124 -429.061286 -429.053997 -429.053052 -429.093431 27.077 -1414.109102 -1421.977437 -1429.680738 -1317.168374 24835 gdb_24836 N=C1N=CNC=NC1=O 2.46377 1.892020 1.310930 7.8601 69.04 -0.2488 -0.0660 0.1828 936.9798 0.091607 -448.955633 -448.948436 -448.947492 -448.987688 26.315 -1360.081832 -1367.119345 -1374.230277 -1269.822192 24836 gdb_24837 N=C1N=COC=CC1=O 2.63944 1.760730 1.147220 5.0879 69.81 -0.2559 -0.0717 0.1842 992.1130 0.090312 -452.759750 -452.752524 -452.751579 -452.792049 26.388 -1398.038596 -1405.058539 -1412.168844 -1308.292259 24837 gdb_24838 N=C1N=COC=NC1=N 2.53432 1.869260 1.267560 4.7224 69.44 -0.2744 -0.0654 0.2090 948.0683 0.090994 -448.929361 -448.922184 -448.921239 -448.961518 26.170 -1343.595915 -1350.645979 -1357.756284 -1253.400282 24838 gdb_24839 N=C1N=COC=NC1=O 2.53608 1.871060 1.302500 5.3481 64.16 -0.2669 -0.0738 0.1930 922.4337 0.078459 -468.822654 -468.815565 -468.814621 -468.854707 25.436 -1288.907251 -1295.123983 -1301.641919 -1205.383921 24839 gdb_24840 c1c[nH]ccc(=O)c1=O 2.66789 1.668330 1.026450 8.4922 76.48 -0.2289 -0.0616 0.1673 1066.3970 0.103478 -436.730853 -436.723579 -436.722635 -436.763272 27.256 -1528.509640 -1536.388643 -1544.092571 -1432.461230 24840 gdb_24841 c1c[nH]cnc(=O)c1=O 2.56788 1.778800 1.190130 8.2134 69.54 -0.2318 -0.0660 0.1658 979.0964 0.090982 -452.788953 -452.781699 -452.780755 -452.821081 26.599 -1416.363742 -1423.366115 -1430.477047 -1326.510100 24841 gdb_24842 c1coccc(=O)c1=O 2.72029 1.661430 1.031460 5.6914 70.50 -0.2461 -0.0834 0.1626 1045.9679 0.090137 -456.591501 -456.584306 -456.583361 -456.624111 26.290 -1453.335944 -1460.375968 -1467.486272 -1364.144953 24842 gdb_24843 c1cocnc(=O)c1=O 2.62264 1.769030 1.195220 5.6300 64.30 -0.2501 -0.0792 0.1709 960.0766 0.077776 -472.652812 -472.645668 -472.644724 -472.684937 25.666 -1343.204977 -1349.387823 -1355.905759 -1260.087018 24843 gdb_24844 c1nc(=O)c(=O)nco1 2.53361 1.872760 1.336860 5.4190 58.91 -0.2604 -0.0823 0.1780 897.6543 0.065982 -488.715688 -488.708705 -488.707761 -488.747604 24.668 -1234.056062 -1239.450757 -1245.375697 -1157.184327 24844 gdb_24845 N=C1NC(=N)C=NC=C1 2.38830 1.788950 1.022810 2.3735 82.90 -0.2448 -0.0980 0.1467 1090.1717 0.116008 -413.003822 -412.996326 -412.995381 -413.036973 27.993 -1526.654096 -1535.281717 -1543.578014 -1423.967268 24845 gdb_24846 N=C1NC(=N)N=CC=N1 2.64100 1.755450 1.132740 3.6512 76.64 -0.2462 -0.1086 0.1376 1016.7416 0.103560 -429.055622 -429.048274 -429.047330 -429.088191 27.334 -1410.554891 -1418.386203 -1426.090131 -1313.880227 24846 gdb_24847 N=C1NC(=N)N=CN=C1 2.54339 1.800250 1.129450 2.4499 75.68 -0.2516 -0.1021 0.1495 1016.6001 0.103884 -429.057680 -429.050375 -429.049430 -429.089976 27.239 -1411.846304 -1419.704600 -1427.407900 -1315.000330 24847 gdb_24848 N=C1NC(=O)C=CC=C1 2.36049 1.747060 1.003990 2.3302 81.31 -0.2460 -0.0881 0.1579 1104.2383 0.115886 -416.860954 -416.853649 -416.852705 -416.893218 27.758 -1597.878250 -1606.626353 -1614.923277 -1494.995012 24848 gdb_24849 N=C1NC(=O)C=CC=N1 2.48432 1.772360 1.079320 3.8450 75.05 -0.2577 -0.1025 0.1553 1041.9810 0.103675 -432.910450 -432.903235 -432.902291 -432.942680 26.959 -1480.333264 -1488.248663 -1495.952591 -1383.806065 24849 gdb_24850 N=C1NC(=O)C=CN=C1 2.39376 1.786710 1.023080 2.5697 76.55 -0.2645 -0.1058 0.1587 1070.9953 0.103589 -432.904282 -432.896920 -432.895976 -432.937549 27.043 -1476.462789 -1484.285943 -1491.989871 -1380.586316 24850 gdb_24851 N=C1NC(=O)C=NC=C1 2.38824 1.788940 1.022800 3.1609 76.46 -0.2610 -0.1057 0.1553 1071.6945 0.103681 -432.903159 -432.895821 -432.894876 -432.936161 27.051 -1475.758096 -1483.596311 -1491.299611 -1379.715333 24851 gdb_24852 N=C1NC(=O)C=NC=N1 2.54846 1.802930 1.141190 1.7203 69.43 -0.2698 -0.1073 0.1626 993.0121 0.091539 -448.957359 -448.950228 -448.949284 -448.989353 26.320 -1361.164912 -1368.243841 -1375.354773 -1270.866995 24852 gdb_24853 N=C1NC(=O)N=CC=C1 2.48871 1.768530 1.083760 2.7552 75.14 -0.2591 -0.0975 0.1617 1040.7754 0.103511 -432.906798 -432.899571 -432.898627 -432.939026 27.004 -1478.041601 -1485.949470 -1493.653398 -1381.513147 24853 gdb_24854 N=C1NC(=O)N=CC=N1 2.65365 1.765410 1.171830 3.8155 69.59 -0.2671 -0.1100 0.1571 982.2217 0.091146 -448.954287 -448.947157 -448.946213 -448.986299 26.431 -1359.237205 -1366.316761 -1373.427693 -1268.950582 24854 gdb_24855 N=C1NC(=O)N=CN=C1 2.55838 1.798650 1.144900 3.7770 69.39 -0.2718 -0.1051 0.1668 992.3334 0.091437 -448.955666 -448.948516 -448.947572 -448.987729 26.352 -1360.102540 -1367.169546 -1374.280478 -1269.847920 24855 gdb_24856 N=C1OC(=O)C=CC=C1 2.35601 1.820470 1.026950 3.9007 77.89 -0.2579 -0.0999 0.1580 1072.3765 0.102127 -436.728959 -436.721482 -436.720537 -436.762795 27.188 -1527.321138 -1535.072757 -1542.776057 -1432.161908 24856 gdb_24857 N=C1OC(=O)C=CC=N1 2.53558 1.841870 1.205860 3.9090 68.71 -0.2798 -0.1076 0.1723 969.1956 0.090152 -452.776582 -452.769477 -452.768532 -452.808674 26.219 -1408.600828 -1415.696700 -1422.807004 -1318.724596 24857 gdb_24858 N=C1OC(=O)C=CN=C1 2.44336 1.837830 1.132230 1.8507 70.49 -0.2732 -0.0998 0.1734 1001.6966 0.089876 -452.772130 -452.764844 -452.763899 -452.804687 26.510 -1405.807158 -1412.789450 -1419.899755 -1316.222718 24858 gdb_24859 N=C1OC(=O)C=NC=C1 2.42048 1.846770 1.115670 1.6526 71.57 -0.2653 -0.1040 0.1613 1009.5810 0.089844 -452.769666 -452.762371 -452.761427 -452.802291 26.543 -1404.260976 -1411.237621 -1418.348553 -1314.719206 24859 gdb_24860 N=C1OC(=O)C=NC=N1 2.60522 1.878910 1.269800 3.3143 64.03 -0.2843 -0.1150 0.1693 925.5392 0.078412 -468.823977 -468.817005 -468.816061 -468.855880 25.299 -1289.737445 -1296.027596 -1302.545532 -1206.119989 24860 gdb_24861 N=C1OC(=O)N=CC=C1 2.53071 1.863720 1.194900 3.7330 70.12 -0.2737 -0.1058 0.1679 972.5581 0.090251 -452.779848 -452.772721 -452.771777 -452.812103 26.133 -1410.650272 -1417.732339 -1424.843271 -1320.876325 24861 gdb_24862 N=C1OC(=O)N=CC=N1 2.68919 1.853000 1.311780 3.3293 63.11 -0.2866 -0.1146 0.1720 912.8715 0.078088 -468.821688 -468.814762 -468.813818 -468.853479 25.349 -1288.301077 -1294.620093 -1301.138029 -1204.613340 24862 gdb_24863 N=C1OC(=O)N=CN=C1 2.59481 1.870750 1.242610 2.4242 64.10 -0.2880 -0.1092 0.1788 936.1069 0.078302 -468.827696 -468.820629 -468.819685 -468.860003 25.384 -1292.071151 -1298.301688 -1304.819624 -1208.707208 24863 gdb_24864 c1ccc(=O)[nH]c(=O)c1 2.36291 1.754330 1.006820 4.1898 75.02 -0.2621 -0.0989 0.1632 1083.4840 0.103616 -436.763160 -436.755993 -436.755049 -436.795322 26.790 -1548.782573 -1556.728720 -1564.432648 -1452.572893 24864 gdb_24865 c1cncc(=O)[nH]c1=O 2.39752 1.785120 1.023250 1.9814 70.52 -0.2648 -0.1144 0.1504 1052.3647 0.091192 -452.802788 -452.795557 -452.794613 -452.835765 26.164 -1425.045329 -1432.062134 -1439.173066 -1335.724443 24865 gdb_24866 c1cc(=O)[nH]c(=O)nc1 2.49101 1.777860 1.094670 3.9177 68.92 -0.2729 -0.1077 0.1652 1016.8452 0.091206 -452.807747 -452.800675 -452.799730 -452.839785 26.082 -1428.157146 -1435.273725 -1442.384030 -1338.247029 24866 gdb_24867 N=C1NC(=N)NC(=O)N1 2.02366 1.994330 1.004450 1.0891 68.65 -0.2485 0.0011 0.2495 1083.9201 0.104704 -466.273887 -466.266355 -466.265411 -466.306228 28.586 -1410.842290 -1418.557513 -1426.261441 -1313.768530 24867 gdb_24868 N=C1NC(=N)OC(=O)N1 2.09559 1.999780 1.023280 1.8752 65.04 -0.2606 -0.0112 0.2494 1055.4652 0.091750 -486.143254 -486.135877 -486.134933 -486.175722 27.375 -1341.139845 -1348.063780 -1355.174711 -1250.883343 24868 gdb_24869 N=C1NC(=O)NC(=O)N1 2.02367 2.005240 1.007200 1.8273 63.03 -0.2681 -0.0074 0.2607 1062.6095 0.092848 -486.181888 -486.174642 -486.173697 -486.213970 27.198 -1365.383028 -1372.389166 -1379.499470 -1274.884307 24869 gdb_24870 c1(=O)[nH]c(=O)[nH]c(=O)[nH]1 2.02009 2.019990 1.010020 0.0008 57.56 -0.2836 -0.0154 0.2681 1041.3649 0.080931 -506.088970 -506.081981 -506.081037 -506.120828 25.883 -1319.347085 -1325.625940 -1332.143876 -1235.445367 24870 gdb_24871 N=C1NC(=CC=N1)C#N 3.60684 1.274830 0.941920 2.3783 77.79 -0.2328 -0.0985 0.1343 1133.6070 0.092212 -411.835933 -411.828760 -411.827816 -411.867968 26.589 -1421.644857 -1428.698058 -1435.808990 -1331.628691 24871 gdb_24872 N=C1NC(=CN=C1)C#C 3.47551 1.286410 0.938890 2.2229 87.10 -0.2094 -0.0715 0.1378 1162.3858 0.102492 -395.728388 -395.720896 -395.719952 -395.760417 28.711 -1502.763573 -1510.505779 -1518.209707 -1406.366268 24872 gdb_24873 N=C1NC(=CN=C1)C#N 3.49003 1.287650 0.940610 2.0531 79.43 -0.2324 -0.0946 0.1378 1135.8547 0.092059 -411.828113 -411.820942 -411.819998 -411.860013 26.732 -1416.737737 -1423.792193 -1430.903125 -1326.636857 24873 gdb_24874 N=C1NC(=NC=C1)C#C 3.46911 1.306520 0.949080 0.8594 84.14 -0.2184 -0.0649 0.1535 1154.1101 0.102962 -395.739238 -395.731843 -395.730899 -395.771173 28.326 -1509.572046 -1517.375120 -1525.079048 -1413.115755 24874 gdb_24875 N=C1NC(=NC=C1)C#N 3.48190 1.307700 0.950660 3.4517 77.20 -0.2401 -0.0891 0.1510 1128.3191 0.092436 -411.838099 -411.831026 -411.830082 -411.869874 26.422 -1423.004042 -1430.119994 -1437.230926 -1332.824723 24875 gdb_24876 N=C1NC(=NC=N1)C#C 3.72274 1.298880 0.962910 3.2868 78.14 -0.2376 -0.0837 0.1539 1123.5590 0.091301 -411.794851 -411.787551 -411.786607 -411.826895 27.216 -1395.865533 -1402.839040 -1409.949972 -1305.855014 24876 gdb_24877 N=C1NC(=NC=N1)C#N 3.72974 1.300280 0.964150 1.0298 71.38 -0.2600 -0.1089 0.1511 1098.3578 0.080633 -427.891095 -427.884098 -427.883153 -427.922989 25.413 -1307.655337 -1313.929800 -1320.447108 -1223.928067 24877 gdb_24878 N=C1OC(=CC=C1)C#C 3.37845 1.317140 0.947670 3.2369 87.37 -0.2148 -0.0680 0.1468 1157.3329 0.101147 -399.549500 -399.541988 -399.541044 -399.581591 28.747 -1551.384853 -1559.115136 -1566.819064 -1455.386644 24878 gdb_24879 N=C1OC(=CC=C1)C#N 3.39339 1.317950 0.949270 3.5245 79.59 -0.2395 -0.0910 0.1486 1131.2222 0.090767 -415.649799 -415.642630 -415.641686 -415.681741 26.717 -1465.719207 -1472.775546 -1479.886478 -1376.004873 24879 gdb_24880 N=C1OC(=CC=N1)C#C 3.61626 1.312460 0.962970 4.4805 81.69 -0.2341 -0.0885 0.1456 1126.9424 0.089432 -415.597762 -415.590329 -415.589385 -415.630201 27.573 -1433.065521 -1439.956197 -1447.067129 -1343.663059 24880 gdb_24881 N=C1OC(=CC=N1)C#N 3.63118 1.312310 0.963940 4.4227 73.99 -0.2592 -0.1128 0.1463 1101.8383 0.078875 -431.694922 -431.687802 -431.686858 -431.727255 25.689 -1345.430124 -1351.628031 -1358.145967 -1262.338520 24881 gdb_24882 N=C1OC(=CN=C1)C#C 3.48577 1.323350 0.959200 2.8458 83.34 -0.2318 -0.0851 0.1467 1129.5938 0.089225 -415.591666 -415.584250 -415.583306 -415.623779 27.800 -1429.240226 -1436.141570 -1443.252502 -1339.633196 24882 gdb_24883 N=C1OC(=CN=C1)C#N 3.49925 1.324680 0.960920 1.5091 75.29 -0.2590 -0.1083 0.1508 1103.6268 0.078788 -431.690516 -431.683428 -431.682484 -431.722498 25.810 -1342.665320 -1348.883306 -1355.401242 -1259.353460 24883 gdb_24884 N=C1OC(=NC=C1)C#C 3.48379 1.343320 0.969490 1.7722 80.99 -0.2384 -0.0790 0.1595 1121.7555 0.089476 -415.603943 -415.596576 -415.595632 -415.635983 27.642 -1436.944154 -1443.876246 -1450.987178 -1347.291316 24884 gdb_24885 N=C1OC(=NC=C1)C#N 3.49717 1.343620 0.970680 2.7611 73.80 -0.2630 -0.1035 0.1595 1096.9212 0.078932 -431.701565 -431.694520 -431.693576 -431.733444 25.762 -1349.598667 -1355.843636 -1362.361572 -1266.222173 24885 gdb_24886 N=C1OC(=NC=N1)C#C 3.74045 1.339480 0.986280 2.6273 74.92 -0.2613 -0.0990 0.1623 1091.0372 0.077918 -431.656013 -431.648737 -431.647793 -431.688307 26.431 -1321.014377 -1327.114392 -1333.632328 -1237.898299 24886 gdb_24887 N=C1OC(=NC=N1)C#N 3.75170 1.338980 0.986800 3.0870 67.77 -0.2865 -0.1247 0.1618 1067.2051 0.067215 -447.750504 -447.743528 -447.742584 -447.782646 24.678 -1231.704158 -1237.103246 -1243.028186 -1154.870074 24887 gdb_24888 C#Cc1cccc(=O)[nH]1 3.38955 1.275570 0.926790 4.0019 84.70 -0.2187 -0.0627 0.1560 1170.6580 0.102317 -399.590545 -399.583160 -399.582216 -399.622440 28.475 -1577.140960 -1584.950937 -1592.654865 -1481.019759 24888 gdb_24889 C#Cc1ccnc(=O)[nH]1 3.60533 1.272060 0.940300 6.1336 78.94 -0.2406 -0.0826 0.1579 1140.1464 0.090509 -415.639454 -415.632170 -415.631225 -415.671457 27.370 -1459.227626 -1466.211802 -1473.322106 -1369.551570 24889 gdb_24890 C#Cc1cncc(=O)[nH]1 3.49983 1.281700 0.938140 4.0340 80.98 -0.2330 -0.0795 0.1534 1142.8120 0.090363 -415.631432 -415.624155 -415.623211 -415.663296 27.548 -1454.193749 -1461.182317 -1468.293249 -1364.430469 24890 gdb_24891 C#Cc1[nH]c(=O)ccn1 3.50828 1.298240 0.947580 2.6159 78.48 -0.2452 -0.0728 0.1724 1135.0897 0.090702 -415.642772 -415.635554 -415.634610 -415.674604 27.261 -1461.309701 -1468.335292 -1475.446224 -1371.526341 24891 gdb_24892 C#Cc1[nH]c(=O)ncn1 3.74310 1.295100 0.962190 5.1388 72.49 -0.2721 -0.0926 0.1794 1104.5676 0.078930 -431.695311 -431.688172 -431.687228 -431.727269 26.199 -1345.674225 -1351.860209 -1358.378145 -1262.347305 24892 gdb_24893 C#Cc1cccc(=O)o1 3.41629 1.313050 0.948490 4.4850 81.64 -0.2354 -0.0780 0.1574 1138.4429 0.089017 -419.453033 -419.445703 -419.444759 -419.484992 27.704 -1503.121881 -1510.077818 -1517.188750 -1413.778405 24893 gdb_24894 c1cc(oc(=O)c1)C#N 3.43366 1.312850 0.949720 5.2241 73.85 -0.2634 -0.1018 0.1617 1112.8864 0.078595 -435.552018 -435.545019 -435.544075 -435.583825 25.727 -1416.631688 -1422.906150 -1429.424086 -1333.570204 24894 gdb_24895 C#Cc1ccnc(=O)o1 3.63172 1.306880 0.961050 5.9561 76.08 -0.2603 -0.0982 0.1621 1109.6271 0.077024 -435.501621 -435.494327 -435.493383 -435.533868 26.740 -1385.007117 -1391.096464 -1397.614400 -1302.221737 24895 gdb_24896 c1cnc(=O)oc1C#N 3.64729 1.305550 0.961410 4.4786 68.57 -0.2892 -0.1234 0.1658 1085.2440 0.066431 -451.597632 -451.590637 -451.589693 -451.629769 24.913 -1296.650712 -1302.038504 -1307.963444 -1220.173680 24896 gdb_24897 C#Cc1cncc(=O)o1 3.51553 1.321690 0.960560 3.3653 78.05 -0.2506 -0.0979 0.1526 1110.3500 0.077043 -435.492426 -435.485199 -435.484254 -435.524381 26.773 -1379.237172 -1385.368562 -1391.885871 -1296.268559 24897 gdb_24898 c1c(oc(=O)cn1)C#N 3.52929 1.322250 0.961880 2.8763 69.96 -0.2815 -0.1221 0.1594 1085.0242 0.066556 -451.589679 -451.582764 -451.581820 -451.621501 24.855 -1291.660133 -1297.098126 -1303.023066 -1214.985436 24898 gdb_24899 C#Cc1nccc(=O)o1 3.52957 1.337620 0.970010 2.5616 75.44 -0.2624 -0.0888 0.1736 1103.2518 0.077309 -435.506860 -435.499655 -435.498711 -435.538788 26.640 -1388.294637 -1394.439832 -1400.957768 -1305.309081 24899 gdb_24900 c1cnc(oc1=O)C#N 3.54586 1.336310 0.970550 4.0773 68.22 -0.2908 -0.1141 0.1767 1079.2286 0.066733 -451.603226 -451.596330 -451.595386 -451.634994 24.813 -1300.160997 -1305.610913 -1311.535853 -1223.452415 24900 gdb_24901 C#Cc1ncnc(=O)o1 3.76600 1.331480 0.983690 4.3383 69.62 -0.2928 -0.1091 0.1837 1074.3743 0.065419 -451.558796 -451.551620 -451.550676 -451.590997 25.683 -1272.280773 -1277.554986 -1283.479926 -1195.843901 24901 gdb_24902 c1nc(oc(=O)n1)C#N 3.78056 1.328730 0.983180 2.4398 62.65 -0.3201 -0.1357 0.1843 1051.6111 0.054679 -467.652176 -467.645277 -467.644332 -467.684246 24.002 -1182.273392 -1186.832245 -1192.163561 -1112.131691 24902 gdb_24903 N=C1CC2=C(N1)C=CO2 4.91346 1.299090 1.035880 2.8097 73.70 -0.1940 0.0019 0.1959 1079.0325 0.115407 -416.833386 -416.826511 -416.825567 -416.864632 27.117 -1580.579082 -1589.597014 -1597.893938 -1477.057040 24903 gdb_24904 N=C1CC2=C(N1)N=CN2 4.95007 1.313760 1.046400 2.9169 73.67 -0.1876 0.0113 0.1989 1068.1256 0.116593 -413.028006 -413.021011 -413.020067 -413.059385 27.260 -1541.829774 -1550.771777 -1559.068701 -1438.031000 24904 gdb_24905 N=C1CC2=C(N1)N=CO2 4.99889 1.326850 1.057190 1.0790 69.37 -0.2062 -0.0128 0.1934 1044.3391 0.103995 -432.892091 -432.885392 -432.884448 -432.923268 25.855 -1468.812826 -1477.052020 -1484.755947 -1371.624860 24905 gdb_24906 N=C1CC2=C(N1)OC=C2 4.89563 1.306680 1.039710 1.8463 74.11 -0.1903 0.0125 0.2028 1076.7728 0.115306 -416.835088 -416.828196 -416.827252 -416.866315 27.236 -1581.647102 -1590.654366 -1598.951290 -1478.113137 24906 gdb_24907 N=C1CC2=C(N1)OC=N2 4.97617 1.330480 1.058510 2.8528 69.90 -0.2068 0.0002 0.2070 1043.5102 0.103815 -432.890044 -432.883379 -432.882435 -432.921130 25.953 -1467.528315 -1475.788844 -1483.492772 -1370.283246 24907 gdb_24908 N=C1CC2=C(NC=C2)O1 4.87315 1.326170 1.049220 2.9563 73.16 -0.1908 0.0141 0.2049 1070.0589 0.115478 -416.844984 -416.838072 -416.837128 -416.876250 27.296 -1587.856931 -1596.851645 -1605.148569 -1484.347439 24908 gdb_24909 N=C1CC2=C(NC=N2)O1 4.95925 1.349460 1.067810 3.7277 68.99 -0.2064 0.0049 0.2114 1037.2067 0.104015 -432.898393 -432.891741 -432.890797 -432.929487 25.938 -1472.767388 -1481.036074 -1488.740002 -1375.527338 24909 gdb_24910 N=C1CC2=C(O1)C=CN2 4.89058 1.320310 1.046380 3.6523 73.46 -0.1958 0.0110 0.2068 1071.6016 0.115709 -416.845081 -416.838214 -416.837269 -416.876363 27.060 -1587.917800 -1596.940752 -1605.237048 -1484.418348 24910 gdb_24911 N=C1CC2=C(O1)C=CO2 4.94537 1.333270 1.057050 2.0452 69.29 -0.2127 -0.0070 0.2057 1047.8534 0.103113 -436.708440 -436.701879 -436.700935 -436.739539 25.596 -1514.445281 -1522.771698 -1530.475626 -1417.568559 24911 gdb_24912 N=C1CC2=C(O1)N=CN2 4.97908 1.353240 1.071120 4.5802 69.01 -0.2092 0.0000 0.2092 1035.1495 0.104457 -432.903001 -432.896397 -432.895453 -432.934128 25.570 -1475.658950 -1483.957756 -1491.661684 -1378.439608 24912 gdb_24913 N=C1CC2=C(O1)N=CO2 5.03033 1.364580 1.080620 1.9979 64.94 -0.2277 -0.0226 0.2051 1012.7878 0.091730 -452.765965 -452.759595 -452.758651 -452.796970 24.302 -1401.938565 -1409.495656 -1416.606588 -1311.380231 24913 gdb_24914 N=C1CC2=C(OC=C2)O1 4.92760 1.346270 1.064330 1.8983 69.03 -0.2077 0.0021 0.2098 1043.8604 0.103066 -436.710857 -436.704279 -436.703335 -436.741934 25.719 -1515.961970 -1524.277719 -1531.981647 -1419.071443 24914 gdb_24915 N=C1CC2=C(OC=N2)O1 5.01051 1.368020 1.081820 1.0998 64.99 -0.2245 -0.0080 0.2165 1012.3376 0.091444 -452.764306 -452.757906 -452.756962 -452.795282 24.588 -1400.897527 -1408.435793 -1415.546725 -1310.320996 24915 gdb_24916 N=C1NC2=C(CC=C2)O1 5.01361 1.305040 1.042200 3.2401 75.41 -0.1777 -0.0183 0.1595 1082.2430 0.114045 -416.830152 -416.822710 -416.821766 -416.862950 28.043 -1578.549718 -1587.211852 -1595.508776 -1476.001569 24916 gdb_24917 N=C1NC2=C(N1)C=CO2 5.19872 1.336700 1.066360 2.1515 71.61 -0.1769 0.0150 0.1919 1039.5412 0.104075 -432.885247 -432.878460 -432.877516 -432.916202 27.055 -1464.518155 -1472.702127 -1480.406055 -1367.190881 24917 gdb_24918 N=C1NC2=C(N1)N=CO2 5.28693 1.367290 1.090840 2.6282 67.59 -0.1908 -0.0082 0.1826 1003.7114 0.092640 -448.941103 -448.934572 -448.933628 -448.971897 25.654 -1350.964126 -1358.419561 -1365.530493 -1259.913198 24918 gdb_24919 N=C1NC2=C(NC=C2)O1 5.19956 1.349100 1.072220 3.4410 71.05 -0.1757 0.0377 0.2134 1036.5250 0.103698 -432.893389 -432.886311 -432.885367 -432.924739 27.610 -1469.627333 -1477.628700 -1485.332628 -1372.547926 24919 gdb_24920 N=C1NC2=C(NC=N2)O1 5.30629 1.375340 1.093030 3.7930 67.05 -0.1862 0.0185 0.2047 1003.1345 0.092161 -448.947587 -448.940706 -448.939762 -448.978925 26.271 -1355.032894 -1362.268701 -1369.379633 -1264.323331 24920 gdb_24921 N=C1NC2=C(O1)C=CC2 5.00770 1.306220 1.042990 3.3281 76.49 -0.1768 -0.0167 0.1601 1081.9003 0.114335 -416.830839 -416.823627 -416.822683 -416.862548 27.896 -1578.980816 -1587.787278 -1596.084202 -1475.749311 24921 gdb_24922 N=C1NC2=C(O1)C=CN2 5.18288 1.351010 1.074090 4.0871 71.29 -0.1791 0.0314 0.2105 1035.0448 0.104125 -432.892267 -432.885440 -432.884496 -432.923276 27.107 -1468.923268 -1477.082140 -1484.786068 -1371.629880 24922 gdb_24923 N=C1NC2=C(O1)C=CO2 5.25450 1.365140 1.085370 2.3764 67.48 -0.1917 0.0074 0.1990 1011.6141 0.091459 -452.756380 -452.749803 -452.748859 -452.787313 25.735 -1395.923891 -1403.351087 -1410.462019 -1305.320376 24923 gdb_24924 N=C1NC2=C(O1)N=CN2 5.27964 1.385680 1.101040 4.9362 67.09 -0.1928 0.0103 0.2031 997.9379 0.092892 -448.947778 -448.941285 -448.940341 -448.978561 25.485 -1355.152749 -1362.632028 -1369.742960 -1264.094918 24924 gdb_24925 N=C1NC2=C(O1)N=CO2 5.34345 1.399330 1.112260 2.4346 63.42 -0.2075 -0.0176 0.1899 975.1734 0.080050 -468.810965 -468.804667 -468.803723 -468.841692 24.311 -1281.572298 -1288.285390 -1294.803326 -1197.216891 24925 gdb_24926 N=C1NC2=C(OC=C2)O1 5.26149 1.368570 1.087370 2.7470 66.94 -0.1913 0.0100 0.2013 1010.6650 0.091369 -452.757133 -452.750481 -452.749537 -452.788163 25.895 -1396.396405 -1403.776539 -1410.887471 -1305.853759 24926 gdb_24927 N=C1NC2=C(OC=N2)O1 5.35913 1.394370 1.108040 1.5190 63.05 -0.2040 -0.0126 0.1913 977.9952 0.079695 -468.810432 -468.803949 -468.803005 -468.841392 24.744 -1281.237836 -1287.834838 -1294.352774 -1197.028638 24927 gdb_24928 N=C1OC2=C(O1)C=CC2 5.04770 1.335810 1.063240 3.8033 70.88 -0.2002 -0.0285 0.1716 1052.6112 0.102167 -436.698000 -436.691299 -436.690355 -436.729204 26.128 -1507.894087 -1516.132653 -1523.836581 -1411.083253 24928 gdb_24929 N=C1OC2=C(O1)C=CN2 5.25578 1.376990 1.091120 4.8708 66.48 -0.1947 0.0290 0.2237 1009.2798 0.091258 -452.760628 -452.753818 -452.752873 -452.792302 25.963 -1398.589549 -1405.870536 -1412.980841 -1308.451019 24929 gdb_24930 N=C1OC2=C(O1)C=CO2 5.32044 1.394970 1.105200 2.9117 62.55 -0.2110 0.0003 0.2114 984.5895 0.078888 -472.622604 -472.616236 -472.615292 -472.653649 24.345 -1324.249185 -1330.918979 -1337.436915 -1240.453516 24930 gdb_24931 N=C1OC2=C(O1)N=CN2 5.36775 1.408120 1.115490 3.8726 62.34 -0.2083 0.0077 0.2160 974.4894 0.080004 -468.814003 -468.807550 -468.806606 -468.845184 24.415 -1283.478671 -1290.094498 -1296.612434 -1199.408152 24931 gdb_24932 N=C1OC2=C(O1)N=CO2 5.42292 1.423780 1.127700 3.1724 58.64 -0.2260 -0.0238 0.2021 951.6475 0.067228 -488.674387 -488.668189 -488.667245 -488.705364 23.191 -1208.139313 -1214.026602 -1219.951542 -1130.678347 24932 gdb_24933 c1c[nH]c2c1CC(=O)C2 4.62138 1.257670 1.000830 3.5786 75.99 -0.2043 -0.0153 0.1890 1117.2781 0.126880 -400.813411 -400.806344 -400.805400 -400.845081 27.825 -1716.648761 -1726.435391 -1735.325311 -1607.015408 24933 gdb_24934 c1coc2c1CC(=O)C2 4.67557 1.271250 1.012000 2.3233 71.69 -0.2226 -0.0250 0.1976 1092.6505 0.114323 -420.679543 -420.672749 -420.671805 -420.711039 26.426 -1644.916325 -1653.985712 -1662.282636 -1541.911350 24934 gdb_24935 c1[nH]c2c(n1)CC(=O)C2 4.69902 1.282480 1.020220 4.3043 71.59 -0.2218 -0.0223 0.1995 1082.7985 0.115528 -416.870627 -416.863799 -416.862854 -416.902116 26.474 -1603.948145 -1612.995569 -1621.291866 -1500.578587 24935 gdb_24936 c1nc2c(o1)CC(=O)C2 4.75010 1.294760 1.030430 1.8840 67.37 -0.2426 -0.0333 0.2093 1059.4385 0.102904 -436.737088 -436.730482 -436.729538 -436.768447 25.221 -1532.422159 -1540.720338 -1548.424266 -1435.708589 24936 gdb_24937 c1c[nH]c2c1NC(=O)C2 4.93100 1.278200 1.021500 3.9837 72.88 -0.1857 0.0144 0.2001 1083.5746 0.115677 -416.875764 -416.868619 -416.867675 -416.907366 27.780 -1607.171658 -1616.020163 -1624.317087 -1503.873009 24937 gdb_24938 c1coc2c1NC(=O)C2 4.99165 1.290920 1.032250 3.0184 68.61 -0.2024 -0.0045 0.1978 1059.4280 0.102969 -436.739811 -436.732888 -436.731944 -436.771429 26.394 -1534.130866 -1542.230124 -1549.934052 -1437.579821 24938 gdb_24939 c1[nH]c2c(n1)NC(=O)C2 5.01677 1.307550 1.043940 4.3985 68.48 -0.1979 0.0040 0.2019 1047.7518 0.104377 -432.934133 -432.927244 -432.926299 -432.965580 26.335 -1495.194560 -1503.314526 -1511.017827 -1398.176021 24939 gdb_24940 c1nc2c(o1)CC(=O)N2 5.07605 1.318720 1.053640 2.1270 64.35 -0.2159 -0.0192 0.1967 1024.9398 0.091534 -452.797835 -452.791089 -452.790145 -452.829386 25.128 -1421.937277 -1429.258424 -1436.369356 -1331.721563 24940 gdb_24941 c1coc2c1CC(=O)N2 4.97033 1.299520 1.036770 2.4830 69.03 -0.1970 0.0014 0.1985 1056.9541 0.102712 -436.740991 -436.733957 -436.733012 -436.772855 26.616 -1534.871326 -1542.900931 -1550.604232 -1438.474649 24941 gdb_24942 c1nc2c(o1)NC(=O)C2 5.05348 1.322980 1.055660 2.3335 64.89 -0.2137 -0.0108 0.2029 1023.8204 0.091166 -452.795377 -452.788580 -452.787636 -452.826916 25.401 -1420.394859 -1427.684004 -1434.794936 -1330.171615 24942 gdb_24943 c1c[nH]c2c1CC(=O)N2 4.91449 1.281870 1.023240 4.0514 73.09 -0.1814 0.0156 0.1970 1082.7669 0.115136 -416.873596 -416.866211 -416.865267 -416.905709 28.186 -1605.811219 -1614.509121 -1622.806045 -1502.833227 24943 gdb_24944 c1c[nH]c2c1CC(=O)O2 4.92526 1.322950 1.049590 3.4429 67.97 -0.1997 -0.0041 0.1956 1048.7211 0.103292 -436.748066 -436.741336 -436.740392 -436.779192 26.325 -1539.310952 -1547.531320 -1555.235248 -1442.451173 24944 gdb_24945 c1[nH]c2c(n1)CC(=O)N2 4.99754 1.307710 1.043860 4.7735 68.77 -0.1976 0.0046 0.2022 1047.7743 0.103901 -432.927925 -432.920979 -432.920035 -432.959306 26.659 -1491.298984 -1499.383182 -1507.087110 -1394.239029 24945 gdb_24946 c1c[nH]c2c1OC(=O)C2 4.94197 1.316590 1.046380 5.2504 68.30 -0.2057 -0.0032 0.2025 1050.4791 0.103525 -436.747728 -436.741037 -436.740093 -436.778872 26.096 -1539.098854 -1547.343695 -1555.047623 -1442.250370 24946 gdb_24947 c1coc2c1OC(=O)C2 4.99655 1.329230 1.056830 3.1692 64.21 -0.2233 -0.0197 0.2036 1027.0687 0.090904 -456.610684 -456.604290 -456.603346 -456.641652 24.661 -1465.373450 -1472.916108 -1480.027040 -1375.152088 24947 gdb_24948 c1[nH]c2c(n1)OC(=O)C2 5.03366 1.349250 1.071130 6.3420 63.91 -0.2204 -0.0136 0.2069 1014.4181 0.092227 -452.804793 -452.798357 -452.797413 -452.835791 24.635 -1426.303484 -1433.819159 -1440.930091 -1335.740758 24948 gdb_24949 c1coc2c1CC(=O)O2 4.98287 1.342520 1.064540 3.5798 63.87 -0.2173 -0.0170 0.2003 1022.9908 0.090822 -456.612870 -456.606452 -456.605508 -456.643826 24.802 -1466.745184 -1474.272782 -1481.383714 -1376.516293 24949 gdb_24950 C1C=Cc2c1oc(=O)[nH]2 5.06423 1.303890 1.043610 4.5801 69.60 -0.1949 -0.0232 0.1717 1059.4189 0.102721 -436.739329 -436.732463 -436.731518 -436.770679 26.472 -1533.828406 -1541.963433 -1549.666733 -1437.109189 24950 gdb_24951 C1C=Cc2c1[nH]c(=O)[nH]2 5.02343 1.273590 1.022430 3.6343 74.55 -0.1748 -0.0114 0.1634 1089.4807 0.115173 -416.870458 -416.863227 -416.862283 -416.902145 27.938 -1603.842095 -1612.636634 -1620.933558 -1500.596785 24951 gdb_24952 c1c[nH]c2c1[nH]c(=O)[nH]2 5.20633 1.315860 1.052140 4.2090 69.82 -0.1755 0.0379 0.2133 1043.1125 0.104495 -432.931947 -432.924868 -432.923924 -432.963187 27.639 -1493.822825 -1501.823565 -1509.527493 -1396.674392 24952 gdb_24953 c1coc2c1[nH]c(=O)[nH]2 5.27642 1.331920 1.064990 3.0342 65.89 -0.1889 0.0132 0.2021 1018.2881 0.091985 -452.797605 -452.790833 -452.789889 -452.828739 26.082 -1421.792949 -1429.097782 -1436.208714 -1331.315564 24953 gdb_24954 c1[nH]c2c(n1)[nH]c(=O)[nH]2 5.30022 1.347210 1.077040 4.6759 65.76 -0.1889 0.0172 0.2061 1006.5323 0.093297 -448.988000 -448.981309 -448.980365 -449.018945 25.966 -1380.392416 -1387.747449 -1394.858381 -1289.436241 24954 gdb_24955 c1nc2c(o1)[nH]c(=O)[nH]2 5.36034 1.363550 1.090520 2.4270 61.93 -0.2052 -0.0113 0.1939 982.0168 0.080659 -468.852783 -468.846368 -468.845424 -468.883579 24.580 -1307.813470 -1314.453142 -1320.971078 -1223.501360 24955 gdb_24956 c1c[nH]c2c1[nH]c(=O)o2 5.27295 1.344560 1.071370 4.2857 65.31 -0.1890 0.0338 0.2227 1015.6972 0.091789 -452.803604 -452.796586 -452.795642 -452.835491 26.370 -1425.557376 -1432.707841 -1439.818773 -1335.552505 24956 gdb_24957 c1[nH]c2c(n1)[nH]c(=O)o2 5.37721 1.371380 1.092710 3.7903 61.32 -0.2018 0.0135 0.2153 982.1690 0.080425 -468.857352 -468.850659 -468.849715 -468.888852 24.908 -1310.680558 -1317.145784 -1323.663720 -1226.810215 24957 gdb_24958 C1C=Cc2c1[nH]c(=O)o2 5.06258 1.303980 1.043600 4.9411 70.32 -0.1931 -0.0222 0.1709 1059.7488 0.102710 -436.740016 -436.733109 -436.732164 -436.771513 26.456 -1534.259505 -1542.368804 -1550.072104 -1437.632532 24958 gdb_24959 c1c[nH]c2c1oc(=O)[nH]2 5.24864 1.348130 1.074860 5.8102 65.68 -0.1930 0.0244 0.2174 1013.2969 0.092191 -452.800808 -452.794131 -452.793187 -452.831787 25.955 -1423.802861 -1431.167306 -1438.278238 -1333.228212 24959 gdb_24960 c1coc2c1oc(=O)[nH]2 5.32782 1.360690 1.084890 3.7922 61.83 -0.2062 0.0017 0.2079 990.8115 0.079458 -472.664746 -472.658247 -472.657303 -472.695832 24.626 -1350.693670 -1357.281259 -1363.799195 -1266.923728 24960 gdb_24961 c1[nH]c2c(n1)oc(=O)[nH]2 5.34700 1.383070 1.102360 6.8027 61.57 -0.2086 0.0033 0.2119 976.3131 0.080945 -468.855472 -468.849149 -468.848205 -468.886183 24.335 -1309.500841 -1316.198245 -1322.716181 -1225.135394 24961 gdb_24962 c1nc2c(o1)[nH]c(=O)o2 5.41324 1.395960 1.113030 4.3141 57.87 -0.2244 -0.0242 0.2003 954.0736 0.068117 -488.718304 -488.712164 -488.711220 -488.748994 23.159 -1235.697625 -1241.621310 -1247.546250 -1158.056564 24962 gdb_24963 c1coc2c1[nH]c(=O)o2 5.34526 1.362600 1.085810 4.5576 61.34 -0.2053 0.0059 0.2112 990.6500 0.079303 -472.666554 -472.659850 -472.658906 -472.698475 24.775 -1351.828206 -1358.287156 -1364.805092 -1268.582235 24963 gdb_24964 c1nc2c(o1)oc(=O)[nH]2 5.44615 1.387570 1.105830 2.7603 57.47 -0.2194 -0.0172 0.2022 958.5757 0.067597 -488.719507 -488.712915 -488.711971 -488.752540 23.614 -1236.452519 -1242.092570 -1248.017510 -1160.281711 24964 gdb_24965 C1C=Cc2c1oc(=O)o2 5.10315 1.334180 1.064650 4.9026 65.33 -0.2158 -0.0350 0.1808 1030.7372 0.090375 -456.607042 -456.600569 -456.599625 -456.638114 24.862 -1463.088062 -1470.581147 -1477.692079 -1372.931961 24965 gdb_24966 c1c[nH]c2c1oc(=O)o2 5.32140 1.375510 1.092990 5.2811 61.00 -0.2092 0.0194 0.2286 987.4303 0.079524 -472.669932 -472.663365 -472.662421 -472.701566 24.632 -1353.947931 -1360.492850 -1367.010786 -1270.521865 24966 gdb_24967 c1coc2c1oc(=O)o2 5.39006 1.393340 1.107140 4.1656 57.14 -0.2270 -0.0076 0.2194 963.0535 0.067141 -492.530952 -492.524815 -492.523871 -492.561896 23.039 -1279.007669 -1284.933864 -1290.858804 -1201.886185 24967 gdb_24968 c1[nH]c2c(n1)oc(=O)o2 5.43202 1.405950 1.116880 5.6647 56.98 -0.2247 -0.0004 0.2243 953.3301 0.068159 -488.722150 -488.715899 -488.714955 -488.753337 23.178 -1238.111025 -1243.965056 -1249.889996 -1160.781836 24968 gdb_24969 c1nc2c(o1)oc(=O)o2 5.49516 1.421980 1.129660 3.4094 53.24 -0.2440 -0.0319 0.2120 930.4168 0.055479 -508.582107 -508.576134 -508.575190 -508.613010 21.889 -1162.503721 -1167.643647 -1172.975591 -1091.733883 24969 gdb_24970 N=C1NC2=C(CCC2)O1 4.50709 1.251630 1.000110 3.6077 77.10 -0.1838 0.0431 0.2269 1157.9091 0.138946 -418.040467 -418.032932 -418.031988 -418.072520 29.014 -1710.181653 -1720.562535 -1730.045451 -1593.795049 24970 gdb_24971 N=C1NC2=C(CCN2)O1 4.60664 1.277180 1.018510 3.6400 73.35 -0.1754 0.0499 0.2253 1121.0992 0.127533 -434.071828 -434.064433 -434.063488 -434.103734 28.434 -1581.256792 -1590.836344 -1599.725636 -1471.155317 24971 gdb_24972 N=C1NC2=C(CCO2)O1 4.71149 1.299000 1.035790 3.3596 69.23 -0.1811 0.0396 0.2207 1089.6977 0.114960 -453.945909 -453.938742 -453.937798 -453.977540 27.494 -1514.512424 -1523.346496 -1531.643420 -1410.975949 24972 gdb_24973 N=C1NC2=C(COC2)O1 4.84117 1.247650 1.005560 1.6759 69.53 -0.1964 0.0307 0.2272 1108.7617 0.114581 -453.945779 -453.938409 -453.937465 -453.977832 27.502 -1514.430848 -1523.137535 -1531.434459 -1411.159182 24973 gdb_24974 N=C1NC2=C(OCC2)O1 4.70564 1.308680 1.042750 3.6827 68.85 -0.1829 0.0374 0.2203 1084.7136 0.115293 -453.947137 -453.940137 -453.939193 -453.978551 27.150 -1515.283005 -1524.221871 -1532.518795 -1411.610361 24974 gdb_24975 N=C1NC2=C(OCO2)O1 4.95166 1.359490 1.086500 2.3354 61.73 -0.1891 -0.0015 0.1877 1015.2056 0.090914 -489.847997 -489.841273 -489.840329 -489.879080 25.828 -1316.738530 -1324.072855 -1331.183787 -1225.973118 24975 gdb_24976 N=C1OC2=C(CCC2)O1 4.52816 1.279250 1.017300 4.2476 72.59 -0.2083 0.0339 0.2422 1129.3521 0.126670 -437.909832 -437.902635 -437.901691 -437.941869 27.362 -1640.477953 -1650.182380 -1659.072300 -1530.818873 24976 gdb_24977 N=C1OC2=C(CNC2)O1 4.72995 1.276960 1.023230 3.4041 68.65 -0.2140 0.0256 0.2396 1100.3408 0.115395 -453.938796 -453.931726 -453.930782 -453.970559 26.740 -1510.048953 -1518.943893 -1527.240817 -1406.595309 24977 gdb_24978 N=C1OC2=C(COC2)O1 4.87336 1.273980 1.023000 2.3287 65.29 -0.2209 0.0227 0.2436 1080.7803 0.102233 -473.813090 -473.806055 -473.805111 -473.845048 25.920 -1443.438245 -1451.466595 -1459.170523 -1346.844530 24978 gdb_24979 N=C1OC2=C(NCC2)O1 4.68916 1.311840 1.044320 4.6358 69.11 -0.1916 0.0335 0.2250 1086.0898 0.115363 -453.942016 -453.935062 -453.934118 -453.973497 26.765 -1512.069532 -1521.037263 -1529.334187 -1408.438930 24979 gdb_24980 N=C1OC2=C(OCC2)O1 4.72902 1.328090 1.052960 3.9608 64.76 -0.1986 0.0384 0.2370 1062.9345 0.102408 -473.813863 -473.806877 -473.805933 -473.845642 26.116 -1443.923309 -1451.982407 -1459.686335 -1347.217270 24980 gdb_24981 N=C1OC2=C(OCO2)O1 4.97508 1.389110 1.107410 3.0925 57.67 -0.2025 -0.0130 0.1895 988.1695 0.077923 -509.710477 -509.703837 -509.702893 -509.741614 24.920 -1242.714431 -1249.212914 -1255.730850 -1158.720469 24981 gdb_24982 C1Cc2c([nH]c(=O)[nH]2)C1 4.52854 1.220310 0.981170 3.9863 75.59 -0.1820 0.0519 0.2338 1165.6388 0.139686 -418.079163 -418.071593 -418.070649 -418.111199 29.070 -1734.463741 -1744.822660 -1754.305576 -1618.066469 24982 gdb_24983 C1Cc2c(oc(=O)[nH]2)C1 4.55214 1.248540 0.999680 5.0247 71.41 -0.2029 0.0374 0.2402 1135.9979 0.127209 -437.949906 -437.942597 -437.941653 -437.981878 27.674 -1665.624749 -1675.258895 -1684.148815 -1555.924881 24983 gdb_24984 C1CNc2c1oc(=O)[nH]2 4.71259 1.278570 1.024860 5.3992 67.93 -0.1881 0.0345 0.2226 1093.3236 0.115970 -453.981773 -453.974727 -453.973783 -454.013284 26.994 -1537.017407 -1545.927407 -1554.224331 -1433.405631 24984 gdb_24985 C1COc2c1oc(=O)[nH]2 4.75833 1.294580 1.034450 4.5539 63.75 -0.1952 0.0342 0.2294 1068.9148 0.103041 -473.854751 -473.847733 -473.846789 -473.886392 26.312 -1469.580897 -1477.619915 -1485.323843 -1372.788262 24985 gdb_24986 C1c2c(oc(=O)[nH]2)CN1 4.75216 1.246510 1.005280 4.2647 67.40 -0.2092 0.0288 0.2379 1106.7536 0.116061 -453.979887 -453.972737 -453.971793 -454.011640 26.950 -1535.833925 -1544.678664 -1552.975588 -1432.374006 24986 gdb_24987 C1c2c([nH]c(=O)[nH]2)CO1 4.86287 1.216690 0.986170 2.0243 68.09 -0.1942 0.0398 0.2340 1116.2267 0.115284 -453.986237 -453.978759 -453.977815 -454.018490 27.589 -1539.818607 -1548.457524 -1556.754448 -1436.672443 24987 gdb_24988 C1c2c(oc(=O)[nH]2)CO1 4.89306 1.243270 1.003910 3.4202 64.13 -0.2149 0.0269 0.2418 1087.9756 0.102642 -473.855179 -473.847857 -473.846913 -473.887874 26.289 -1469.849471 -1477.697726 -1485.401654 -1373.718230 24988 gdb_24989 O=C1NC2=C(N1)OCC2 4.73441 1.271930 1.021030 3.9329 67.70 -0.1808 0.0421 0.2229 1093.1957 0.115905 -453.986416 -453.979344 -453.978400 -454.017855 27.337 -1539.930931 -1548.824616 -1557.121540 -1436.273975 24989 gdb_24990 O=C1NC2=C(N1)OCO2 4.97424 1.325780 1.065970 2.8859 60.60 -0.1892 0.0063 0.1955 1021.5862 0.091897 -489.891084 -489.884433 -489.883489 -489.922070 25.614 -1343.776011 -1351.156144 -1358.267076 -1252.949730 24990 gdb_24991 O=C1NC2=C(NCC2)O1 4.72090 1.283940 1.029300 5.1021 67.98 -0.1867 0.0357 0.2224 1089.9967 0.116179 -453.983612 -453.976696 -453.975752 -454.014930 26.813 -1538.171396 -1547.162973 -1555.459897 -1434.438511 24991 gdb_24992 C1COc2c1[nH]c(=O)o2 4.76290 1.304820 1.042970 5.3454 63.57 -0.1972 0.0333 0.2305 1063.1613 0.103433 -473.856455 -473.849635 -473.848690 -473.887784 25.980 -1470.650173 -1478.813437 -1486.516738 -1373.661754 24992 gdb_24993 O=C1NC2=C(OCO2)O1 4.99712 1.358230 1.088940 3.8364 56.63 -0.2022 -0.0076 0.1947 992.8220 0.079069 -509.756493 -509.749986 -509.749042 -509.787441 24.599 -1271.589885 -1278.171827 -1284.689763 -1187.477324 24993 gdb_24994 C1Cc2c(oc(=O)o2)C1 4.57300 1.277080 1.018140 5.1681 67.20 -0.2276 0.0266 0.2541 1107.2309 0.114862 -457.819086 -457.812107 -457.811163 -457.850995 26.124 -1595.804960 -1604.757631 -1613.054555 -1492.803123 24994 gdb_24995 C1c2c(oc(=O)o2)CN1 4.77972 1.274660 1.024280 4.2516 63.40 -0.2329 0.0178 0.2507 1078.1433 0.103623 -473.847930 -473.841101 -473.840157 -473.879507 25.480 -1465.300658 -1473.458275 -1481.162203 -1368.467862 24995 gdb_24996 C1c2c(oc(=O)o2)CO1 4.92573 1.271770 1.023860 3.0956 60.14 -0.2402 0.0146 0.2547 1058.7625 0.090442 -493.721917 -493.715104 -493.714160 -493.753750 24.668 -1398.497305 -1405.776410 -1412.887342 -1308.562715 24996 gdb_24997 C1CNc2c1oc(=O)o2 4.74036 1.310570 1.046410 5.4862 63.87 -0.2055 0.0259 0.2313 1063.4289 0.103590 -473.851583 -473.844866 -473.843921 -473.882905 25.501 -1467.592949 -1475.820847 -1483.524147 -1370.600138 24997 gdb_24998 C1COc2c1oc(=O)o2 4.78302 1.326360 1.054770 5.2345 59.60 -0.2143 0.0232 0.2375 1040.7552 0.090650 -493.722964 -493.716217 -493.715273 -493.754586 24.829 -1399.154307 -1406.474827 -1413.585759 -1309.087313 24998 gdb_24999 O=C1OC2=C(OCO2)O1 5.01618 1.389050 1.110780 4.0546 52.77 -0.2166 -0.0214 0.1952 965.9350 0.066118 -529.619161 -529.612747 -529.611802 -529.650150 23.661 -1197.683758 -1203.435505 -1209.359818 -1120.334488 24999 gdb_25000 N=C1CN2C=CC=C2O1 4.96073 1.361240 1.075370 1.1300 74.01 -0.2008 -0.0029 0.1979 1050.8567 0.115553 -416.848376 -416.841629 -416.840685 -416.879676 26.416 -1589.985442 -1599.083695 -1607.380619 -1486.497285 25000 gdb_25001 N=C1CN2C=CN=C2N1 5.03356 1.352620 1.073330 0.9420 73.87 -0.2012 0.0013 0.2025 1048.8908 0.116444 -413.036749 -413.029702 -413.028758 -413.068602 26.833 -1547.316085 -1556.225458 -1564.522382 -1443.814750 25001 gdb_25002 N=C1CN2C=CN=C2O1 5.04745 1.394670 1.100310 2.9730 68.86 -0.2218 -0.0134 0.2084 1015.8275 0.104385 -432.909017 -432.902516 -432.901572 -432.940132 24.995 -1479.434044 -1487.797484 -1495.501412 -1382.207172 25002 gdb_25003 N=C1CN2C=NC=C2O1 5.14270 1.355110 1.079800 2.0244 69.58 -0.2208 -0.0139 0.2068 1027.3361 0.104438 -432.903178 -432.896695 -432.895751 -432.934281 24.946 -1475.770019 -1484.144754 -1491.848682 -1378.535617 25003 gdb_25004 c1cc2n(c1)CC(=O)C2 4.68672 1.296500 1.028560 1.0982 76.16 -0.2072 -0.0330 0.1743 1095.0976 0.126654 -400.812834 -400.805867 -400.804923 -400.844521 27.204 -1716.286688 -1726.136069 -1735.025989 -1606.664003 25004 gdb_25005 c1cc2n(c1)CC(=O)N2 4.98984 1.319700 1.050580 1.4442 73.75 -0.1927 -0.0011 0.1916 1061.7729 0.115775 -416.879028 -416.872134 -416.871189 -416.910377 26.978 -1609.219848 -1618.225857 -1626.522153 -1505.762439 25005 gdb_25006 c1cc2n(c1)CC(=O)O2 5.00825 1.358200 1.075690 2.9678 68.92 -0.2097 -0.0202 0.1895 1029.9100 0.103388 -436.749515 -436.742962 -436.742017 -436.780640 25.418 -1540.220213 -1548.551650 -1556.254950 -1443.359806 25006 gdb_25007 c1cn2c(n1)CC(=O)C2 4.76886 1.322130 1.048680 2.4283 71.40 -0.2268 -0.0417 0.1851 1061.5071 0.115370 -416.872081 -416.865337 -416.864393 -416.903569 25.935 -1604.860543 -1613.960678 -1622.257602 -1501.490358 25007 gdb_25008 c1cn2c(n1)NC(=O)C2 5.07243 1.350770 1.073940 2.1104 68.49 -0.2127 -0.0123 0.2004 1026.7965 0.104615 -432.940722 -432.934089 -432.933145 -432.971888 25.537 -1499.329217 -1507.609825 -1515.313753 -1402.134348 25008 gdb_25009 c1cn2c(n1)OC(=O)C2 5.09882 1.391480 1.100750 4.5577 63.83 -0.2314 -0.0319 0.1995 995.2050 0.092156 -452.809004 -452.802683 -452.801739 -452.839964 24.041 -1428.945925 -1436.533763 -1443.644695 -1338.359353 25009 gdb_25010 c1c2n(cn1)CC(=O)C2 4.84599 1.290820 1.032410 1.4850 71.16 -0.2271 -0.0432 0.1839 1071.3672 0.115531 -416.869509 -416.862763 -416.861819 -416.901089 25.804 -1603.246589 -1612.345470 -1620.642394 -1499.934135 25010 gdb_25011 c1c2n(cn1)CC(=O)N2 5.17235 1.314600 1.055160 0.8239 69.24 -0.2122 -0.0124 0.1998 1037.6760 0.104715 -432.934913 -432.928290 -432.927346 -432.966066 25.474 -1495.684017 -1503.970901 -1511.674829 -1398.480990 25011 gdb_25012 c1c2n(cn1)CC(=O)O2 5.19329 1.352080 1.080100 2.7119 64.58 -0.2304 -0.0317 0.1987 1006.4737 0.092258 -452.803931 -452.797638 -452.796694 -452.834854 23.961 -1425.762571 -1433.367980 -1440.478912 -1335.152782 25012 gdb_25013 N=C1NC(=CO1)C1CC1 4.21159 1.056800 0.905540 3.9082 77.53 -0.1865 0.0319 0.2183 1279.5155 0.136913 -418.018357 -418.010153 -418.009209 -418.051686 30.851 -1696.307429 -1706.268507 -1715.751423 -1580.721526 25013 gdb_25014 N=C1NC(=CO1)C1CN1 5.04723 0.993480 0.875300 2.9313 73.26 -0.1980 0.0152 0.2132 1286.3809 0.125949 -434.056807 -434.048866 -434.047922 -434.089875 29.631 -1571.830979 -1581.067911 -1589.957831 -1462.458670 25014 gdb_25015 N=C1NC(=CO1)C1CO1 4.30847 1.082690 0.918400 3.6032 70.36 -0.1994 0.0078 0.2072 1219.5528 0.113379 -453.939312 -453.931705 -453.930761 -453.971857 28.579 -1510.372747 -1518.930715 -1527.227639 -1407.409816 25015 gdb_25016 N=C1NC(=CO1)N1CC1 5.07166 1.047720 0.907780 4.2480 73.91 -0.1854 0.0396 0.2250 1248.1359 0.125312 -434.051133 -434.043238 -434.042294 -434.083874 29.786 -1568.270493 -1577.536291 -1586.426211 -1458.692989 25016 gdb_25017 N=C1NC=C(O1)C1CC1 3.96638 1.121690 0.939370 3.4243 78.50 -0.1835 0.0325 0.2159 1244.0863 0.136907 -418.021763 -418.013530 -418.012586 -418.055225 30.802 -1698.444725 -1708.387605 -1717.870521 -1582.942281 25017 gdb_25018 N=C1NC=C(O1)C1CN1 4.03599 1.130130 0.942930 2.4902 75.09 -0.1932 0.0177 0.2108 1213.8778 0.125911 -434.061285 -434.053300 -434.052355 -434.094356 29.696 -1574.640964 -1583.850286 -1592.739579 -1465.270538 25018 gdb_25019 N=C1NC=C(O1)C1CO1 4.16217 1.111610 0.930990 3.5390 71.56 -0.1979 0.0079 0.2058 1208.6678 0.113026 -453.940209 -453.932363 -453.931419 -453.973146 28.897 -1510.935623 -1519.343616 -1527.640540 -1408.218675 25019 gdb_25020 N=C1NC=C(O1)N1CC1 4.11284 1.164570 0.976770 2.3821 75.06 -0.1875 0.0304 0.2178 1187.3958 0.124992 -434.054374 -434.046323 -434.045378 -434.087654 29.888 -1570.304249 -1579.472156 -1588.361448 -1461.064973 25020 gdb_25021 N=C1OC=C(O1)C1CC1 4.10200 1.124530 0.948670 3.7953 73.85 -0.2114 0.0196 0.2311 1221.0030 0.125058 -437.892523 -437.884956 -437.884012 -437.925068 28.798 -1629.616400 -1639.088649 -1647.978569 -1520.276094 25021 gdb_25022 N=C1OC=C(O1)C1CN1 4.17124 1.133540 0.952390 2.8368 70.42 -0.2209 0.0044 0.2253 1190.8549 0.113910 -453.931127 -453.923717 -453.922773 -453.963580 27.766 -1505.236586 -1513.918173 -1522.215097 -1402.215924 25022 gdb_25023 N=C1OC=C(O1)C1CO1 4.30276 1.115460 0.940420 3.9310 66.63 -0.2265 -0.0058 0.2207 1185.4069 0.100913 -473.808969 -473.801633 -473.800688 -473.841451 27.041 -1440.852280 -1448.691750 -1456.395051 -1344.587380 25023 gdb_25024 N=C1OC=C(O1)N1CC1 4.25451 1.167590 0.986600 2.7400 70.52 -0.2162 0.0174 0.2336 1164.8661 0.113123 -453.924779 -453.917375 -453.916431 -453.957196 27.893 -1501.253159 -1509.938511 -1518.235435 -1398.209906 25024 gdb_25025 c1c([nH]c(=O)o1)C2CC2 4.25832 1.052410 0.904450 5.3862 72.08 -0.2087 0.0251 0.2338 1258.4212 0.125403 -437.927138 -437.919376 -437.918432 -437.959884 29.288 -1651.337624 -1660.687508 -1669.577428 -1542.123448 25025 gdb_25026 O=C1NC(=CO1)C1CN1 5.11778 0.989430 0.873450 3.9397 67.77 -0.2225 0.0086 0.2311 1264.5263 0.114351 -453.965611 -453.958015 -453.957071 -453.998394 28.117 -1526.875607 -1535.440477 -1543.737401 -1424.062022 25026 gdb_25027 O=C1NC(=CO1)C1CO1 4.34908 1.079850 0.917880 4.8377 64.89 -0.2219 0.0020 0.2239 1198.0376 0.101588 -473.847983 -473.840606 -473.839662 -473.880433 27.243 -1465.333916 -1473.147659 -1480.851587 -1369.048935 25027 gdb_25028 c1c([nH]c(=O)o1)N2CC2 5.13055 1.042880 0.906600 5.6458 68.42 -0.2052 0.0323 0.2375 1226.5652 0.113633 -453.960045 -453.952453 -453.951509 -453.992565 28.342 -1523.382892 -1531.950272 -1540.247196 -1420.404272 25028 gdb_25029 c1c([nH]c(=O)[nH]1)C2CC2 4.11900 1.052860 0.898370 4.0994 76.51 -0.1850 0.0409 0.2260 1280.0565 0.137740 -418.055707 -418.047587 -418.046642 -418.088695 30.881 -1719.744890 -1729.758679 -1739.240967 -1603.945007 25029 gdb_25030 O=C1NC=C(N1)C1CN1 4.99077 0.983770 0.864970 3.6657 72.17 -0.1983 0.0246 0.2230 1288.7203 0.126811 -434.094999 -434.087089 -434.086145 -434.127979 29.614 -1595.796803 -1605.053188 -1613.943108 -1486.369273 25030 gdb_25031 O=C1NC=C(N1)C1CO1 4.21369 1.078070 0.910590 4.2506 69.47 -0.1978 0.0173 0.2150 1220.7993 0.113995 -453.977846 -453.970134 -453.969190 -454.010519 28.769 -1534.553179 -1543.045259 -1551.342183 -1431.670569 25031 gdb_25032 c1c([nH]c(=O)[nH]1)N2CC2 4.99200 1.037610 0.898450 4.5849 72.64 -0.1819 0.0482 0.2301 1249.8088 0.125846 -434.088554 -434.080530 -434.079586 -434.121424 30.036 -1591.752507 -1600.937356 -1609.827276 -1482.255952 25032 gdb_25033 c1c(oc(=O)[nH]1)C2CC2 4.01623 1.121180 0.941720 4.5723 73.15 -0.2047 0.0260 0.2307 1221.6414 0.125466 -437.931125 -437.923378 -437.922434 -437.963817 29.237 -1653.839503 -1663.198799 -1672.088719 -1544.591441 25033 gdb_25034 O=C1NC=C(O1)C1CN1 4.08536 1.129930 0.945380 3.9567 69.74 -0.2138 0.0111 0.2249 1191.4625 0.114403 -453.970415 -453.962856 -453.961912 -454.002976 28.145 -1529.890160 -1538.478248 -1546.775172 -1426.937268 25034 gdb_25035 O=C1NC=C(O1)C1CO1 4.21500 1.111400 0.933240 4.9010 66.04 -0.2216 0.0013 0.2229 1186.0555 0.101443 -473.848764 -473.841296 -473.840352 -473.881341 27.381 -1465.824001 -1473.580640 -1481.284568 -1369.618714 25035 gdb_25036 c1c(oc(=O)[nH]1)N2CC2 4.16450 1.164530 0.979550 3.3542 69.66 -0.2099 0.0237 0.2336 1164.7686 0.113533 -453.963753 -453.956171 -453.955227 -453.996321 28.328 -1525.709695 -1534.283350 -1542.580274 -1422.761196 25036 gdb_25037 c1c(oc(=O)o1)C2CC2 4.15202 1.119360 0.947620 4.9350 68.74 -0.2314 0.0118 0.2432 1201.1488 0.113214 -457.801382 -457.794033 -457.793089 -457.833802 27.546 -1584.695541 -1593.416033 -1601.712957 -1482.014361 25037 gdb_25038 O=C1OC=C(O1)C1CN1 4.22592 1.127640 0.950990 3.5018 65.36 -0.2394 -0.0037 0.2357 1171.4334 0.102064 -473.839507 -473.832318 -473.831374 -473.871827 26.511 -1460.015150 -1467.946864 -1475.650792 -1363.648593 25038 gdb_25039 O=C1OC=C(O1)C1CO1 4.35367 1.111700 0.940200 4.6216 61.50 -0.2496 -0.0137 0.2359 1164.6024 0.089091 -493.717494 -493.710378 -493.709434 -493.749846 25.776 -1395.721833 -1402.810802 -1409.921734 -1306.112920 25039 gdb_25040 c1c(oc(=O)o1)N2CC2 4.31059 1.161340 0.985100 4.1721 65.37 -0.2376 0.0095 0.2471 1145.5612 0.101253 -473.833454 -473.826260 -473.825316 -473.865760 26.664 -1456.216838 -1464.145414 -1471.849342 -1359.841496 25040 gdb_25041 N=C1NC=C(N=C1)C#C 5.75612 1.046250 0.885330 1.8823 88.16 -0.2064 -0.0604 0.1461 1225.8398 0.102468 -395.728418 -395.720932 -395.719988 -395.760401 28.782 -1502.782399 -1510.528370 -1518.232298 -1406.356228 25041 gdb_25042 N=C1NC=C(N=C1)C#N 5.71807 1.052360 0.888790 4.2075 80.54 -0.2333 -0.0795 0.1538 1194.4394 0.092370 -411.833415 -411.826341 -411.825397 -411.865195 26.499 -1420.064790 -1427.180114 -1434.291046 -1329.888609 25042 gdb_25043 N=C1OC=C(C=C1)C#C 5.62016 1.036560 0.875150 2.4168 85.33 -0.2160 -0.0574 0.1586 1236.3630 0.101218 -399.549722 -399.542173 -399.541229 -399.581809 28.923 -1551.524160 -1559.231226 -1566.935154 -1455.523441 25043 gdb_25044 N=C1OC=C(C=C1)C#N 5.57918 1.041980 0.878000 1.7665 78.40 -0.2414 -0.0774 0.1639 1205.4241 0.091048 -415.654017 -415.646864 -415.645920 -415.685921 26.693 -1468.366040 -1475.432419 -1482.543351 -1378.627860 25044 gdb_25045 N=C1OC=C(C=N1)C#C 5.79334 1.056520 0.893560 4.2079 80.94 -0.2341 -0.0778 0.1562 1200.7130 0.089174 -415.597484 -415.589996 -415.589051 -415.629876 27.997 -1432.891074 -1439.747237 -1446.857541 -1343.459118 25045 gdb_25046 N=C1OC=C(C=N1)C#N 5.75050 1.061180 0.895860 2.4593 74.14 -0.2627 -0.0985 0.1642 1170.8965 0.078917 -431.700161 -431.693053 -431.692109 -431.732383 25.839 -1348.717644 -1354.923080 -1361.441016 -1265.556386 25046 gdb_25047 N=C1OC=C(N=C1)C#C 5.75605 1.065520 0.899080 2.3937 81.53 -0.2293 -0.0773 0.1520 1195.8940 0.089184 -415.590216 -415.582797 -415.581853 -415.622310 27.948 -1428.330338 -1435.229800 -1442.340732 -1338.711385 25047 gdb_25048 N=C1OC=C(N=C1)C#N 5.71779 1.071310 0.902260 3.8010 74.44 -0.2588 -0.0974 0.1613 1165.4783 0.078926 -431.693302 -431.686265 -431.685321 -431.725207 25.785 -1344.413560 -1350.663549 -1357.181485 -1261.053382 25048 gdb_25049 C#Cc1ccc(=O)[nH]c1 5.65874 1.016300 0.861560 3.1582 84.19 -0.2160 -0.0481 0.1680 1243.6021 0.102394 -399.591459 -399.584049 -399.583104 -399.623331 28.571 -1577.714503 -1585.508793 -1593.212093 -1481.578869 25049 gdb_25050 c1cc(=O)[nH]cc1C#N 5.61856 1.021870 0.864620 1.7568 77.16 -0.2433 -0.0678 0.1754 1212.1050 0.092287 -415.696533 -415.689528 -415.688584 -415.728217 26.294 -1495.045213 -1502.204463 -1509.315395 -1405.168981 25050 gdb_25051 C#Cc1c[nH]c(=O)nc1 5.83301 1.039250 0.882090 5.1537 79.53 -0.2335 -0.0680 0.1654 1205.2825 0.090535 -415.640804 -415.633488 -415.632544 -415.672792 27.550 -1460.074764 -1467.038858 -1474.149790 -1370.389295 25051 gdb_25052 C#Cc1c[nH]c(=O)cn1 5.80869 1.043970 0.884930 3.6018 80.83 -0.2268 -0.0685 0.1583 1203.4105 0.090266 -415.630433 -415.623150 -415.622206 -415.662259 27.667 -1453.566868 -1460.551670 -1467.662602 -1363.779742 25052 gdb_25053 C#Cc1ccc(=O)oc1 5.69972 1.032370 0.874060 3.7731 78.99 -0.2347 -0.0687 0.1660 1215.7358 0.089041 -419.453193 -419.445818 -419.444874 -419.485159 27.906 -1503.222282 -1510.149982 -1517.260914 -1413.883199 25053 gdb_25054 c1cc(=O)occ1C#N 5.65513 1.037680 0.876790 1.0497 72.28 -0.2641 -0.0889 0.1752 1185.1583 0.078825 -435.556536 -435.549540 -435.548596 -435.588325 25.734 -1419.466774 -1425.743119 -1432.261055 -1336.393995 25054 gdb_25055 C#Cc1cnc(=O)oc1 5.87731 1.053430 0.893310 5.0017 74.44 -0.2532 -0.0890 0.1642 1179.7963 0.076988 -435.501888 -435.494550 -435.493605 -435.534156 27.039 -1385.174662 -1391.236399 -1397.753707 -1302.402460 25055 gdb_25056 c1c(coc(=O)n1)C#N 5.82722 1.058090 0.895490 1.3102 67.91 -0.2874 -0.1102 0.1772 1150.3603 0.066675 -451.603499 -451.596516 -451.595572 -451.635613 24.961 -1300.332307 -1305.727630 -1311.652570 -1223.840843 25056 gdb_25057 C#Cc1coc(=O)cn1 5.84652 1.061050 0.898060 2.7107 75.57 -0.2461 -0.0918 0.1543 1175.5809 0.076959 -435.490798 -435.483559 -435.482615 -435.522739 26.949 -1378.215587 -1384.339447 -1390.857383 -1295.238189 25057 gdb_25058 c1c(=O)occ(n1)C#N 5.80421 1.066530 0.900970 1.7217 68.67 -0.2797 -0.1125 0.1672 1145.7152 0.066654 -451.592670 -451.585796 -451.584852 -451.624432 24.851 -1293.537012 -1299.000733 -1304.925673 -1216.824665 25058 gdb_25059 N=C1NC(CC#C)=CO1 3.77132 1.040770 0.860620 3.4255 74.18 -0.1956 0.0195 0.2152 1289.8419 0.112154 -416.795136 -416.786805 -416.785861 -416.828636 31.033 -1556.576863 -1564.681141 -1572.978065 -1454.469226 25059 gdb_25060 N=C1NC(CC#N)=CO1 3.91193 1.015040 0.856470 4.1438 69.53 -0.2099 -0.0003 0.2096 1273.3876 0.101700 -432.900555 -432.892536 -432.891591 -432.933973 29.078 -1474.124063 -1481.534944 -1489.238244 -1378.342344 25060 gdb_25061 N=C1NC=C(CC#C)O1 5.95245 0.906340 0.790370 2.9811 74.75 -0.1926 0.0290 0.2216 1362.9180 0.111695 -416.797410 -416.788819 -416.787875 -416.831216 31.346 -1558.003818 -1565.944944 -1574.241868 -1456.088199 25061 gdb_25062 N=C1NC=C(CC#N)O1 5.98515 0.909790 0.793590 0.5536 69.98 -0.2065 0.0118 0.2183 1329.2235 0.101433 -432.903710 -432.895525 -432.894581 -432.937288 29.224 -1476.103853 -1483.410568 -1491.114496 -1380.422536 25062 gdb_25063 N=C1OC=C(CC#C)O1 6.06477 0.915980 0.799670 3.4894 70.05 -0.2223 0.0157 0.2380 1336.0747 0.099712 -436.667271 -436.659270 -436.658326 -436.700413 29.414 -1488.611363 -1496.034167 -1503.738095 -1393.016642 25063 gdb_25064 N=C1OC=C(CC#N)O1 6.10865 0.917790 0.801850 0.1278 65.27 -0.2368 -0.0018 0.2350 1304.2839 0.089352 -452.772250 -452.764602 -452.763658 -452.805283 27.361 -1405.882459 -1412.637593 -1419.748525 -1316.596713 25064 gdb_25065 C#CCc1coc(=O)[nH]1 3.81963 1.037280 0.858690 4.8384 68.83 -0.2197 0.0136 0.2333 1269.4122 0.100424 -436.704022 -436.695949 -436.695005 -436.737413 29.625 -1511.672946 -1519.050569 -1526.754497 -1416.234475 25065 gdb_25066 c1c([nH]c(=O)o1)CC#N 3.96640 1.010960 0.854600 4.6599 64.20 -0.2352 -0.0064 0.2288 1253.0303 0.089981 -452.808933 -452.801177 -452.800233 -452.842223 27.677 -1428.901371 -1435.588735 -1442.699667 -1339.776896 25066 gdb_25067 C#CCc1c[nH]c(=O)[nH]1 3.70753 1.035340 0.852200 3.8334 73.14 -0.1951 0.0282 0.2233 1292.7052 0.112796 -416.833109 -416.824688 -416.823744 -416.866736 31.192 -1580.405262 -1588.453065 -1596.749989 -1478.377319 25067 gdb_25068 C#CCc1c[nH]c(=O)o1 6.03135 0.905800 0.791330 4.3123 69.06 -0.2171 0.0220 0.2391 1337.8360 0.100200 -436.706504 -436.698350 -436.697406 -436.739762 29.793 -1513.230423 -1520.557218 -1528.261146 -1417.708493 25068 gdb_25069 c1c([nH]c(=O)[nH]1)CC#N 3.85900 1.005340 0.849240 5.0743 68.52 -0.2100 0.0080 0.2180 1276.7138 0.102452 -432.939313 -432.931241 -432.930297 -432.972804 29.167 -1498.445056 -1505.822680 -1513.526608 -1402.709146 25069 gdb_25070 c1c(oc(=O)[nH]1)CC#N 6.06167 0.909570 0.794760 1.1310 64.32 -0.2321 0.0046 0.2367 1304.0130 0.089903 -452.812431 -452.804653 -452.803709 -452.845555 27.690 -1431.096398 -1437.769956 -1444.880888 -1341.867756 25070 gdb_25071 C#CCc1coc(=O)o1 6.13469 0.914320 0.799610 4.5261 64.80 -0.2461 0.0077 0.2538 1312.5766 0.087902 -456.575937 -456.568165 -456.567221 -456.608929 28.132 -1443.569394 -1450.247345 -1457.358277 -1354.618111 25071 gdb_25072 c1c(oc(=O)o1)CC#N 6.18304 0.915820 0.801610 1.9269 60.11 -0.2620 -0.0102 0.2518 1281.2432 0.077533 -472.680249 -472.672823 -472.671879 -472.713140 26.102 -1360.421942 -1366.427830 -1372.945766 -1277.784654 25072 gdb_25073 N=C1OC=C2C3CC3N12 3.42200 1.708140 1.277310 3.7125 73.06 -0.1945 0.0109 0.2054 950.4458 0.114433 -416.755807 -416.749233 -416.748289 -416.786747 26.448 -1531.897561 -1541.104373 -1549.401297 -1428.183501 25073 gdb_25074 O=C1NC=C2C3CC3N12 3.39490 1.687510 1.255110 4.0431 71.96 -0.1919 0.0196 0.2115 957.3972 0.115013 -416.793862 -416.787153 -416.786209 -416.824919 26.702 -1555.777416 -1564.899514 -1573.196438 -1452.136775 25074 gdb_25075 O=C1OC=C2C3CC3N12 3.50408 1.675950 1.255590 5.3745 67.87 -0.2147 0.0078 0.2225 942.1434 0.102545 -436.663729 -436.657322 -436.656378 -436.694671 25.261 -1486.388726 -1494.811779 -1502.515707 -1389.413485 25075 gdb_25076 N=C1OC=C2C=CCN12 3.40943 1.726910 1.154540 3.5815 77.30 -0.1851 -0.0296 0.1555 988.7133 0.115312 -416.837675 -416.830918 -416.829974 -416.868910 26.560 -1583.270468 -1592.362446 -1600.659370 -1479.741523 25076 gdb_25077 c1c2n(c(=O)[nH]1)CC=C2 3.35578 1.726530 1.148150 3.7448 76.55 -0.1837 -0.0208 0.1629 988.5539 0.115954 -416.876479 -416.869650 -416.868705 -416.907634 26.769 -1607.620327 -1616.667124 -1624.963421 -1504.041182 25077 gdb_25078 c1c2n(c(=O)o1)CC=C2 3.44064 1.725050 1.157280 5.1576 71.62 -0.2057 -0.0359 0.1698 968.9134 0.103625 -436.745990 -436.739512 -436.738568 -436.776944 25.195 -1538.008244 -1546.386744 -1554.090672 -1441.040533 25078 gdb_25079 N=C1OC=C2CC=CN12 3.43322 1.703450 1.146590 3.4223 76.65 -0.1844 -0.0043 0.1801 997.5917 0.115019 -416.834399 -416.827628 -416.826684 -416.865585 26.784 -1581.214748 -1590.297941 -1598.594865 -1477.655056 25079 gdb_25080 c1c2n(c(=O)[nH]1)C=CC2 3.37567 1.704870 1.140730 3.9248 74.57 -0.1863 -0.0013 0.1850 996.9510 0.115617 -416.872432 -416.865558 -416.864614 -416.903624 26.993 -1605.080798 -1614.099358 -1622.396282 -1501.524871 25080 gdb_25081 c1c2n(c(=O)o1)C=CC2 3.46298 1.704200 1.150230 5.0489 70.35 -0.2063 -0.0133 0.1930 976.8723 0.103299 -436.742331 -436.735825 -436.734881 -436.773304 25.402 -1535.712188 -1544.073118 -1551.777046 -1438.756400 25081 gdb_25082 N=C1OC=C2CCCN12 3.19512 1.630250 1.110420 3.9942 75.81 -0.1827 0.0322 0.2148 1058.5663 0.139174 -418.042354 -418.035057 -418.034113 -418.074300 28.263 -1711.365763 -1721.895991 -1731.378907 -1594.912015 25082 gdb_25083 N=C1OC=C2NCCN12 3.29531 1.655560 1.124840 4.4532 72.60 -0.1752 0.0536 0.2289 1026.8266 0.127765 -434.080435 -434.073205 -434.072261 -434.112188 27.962 -1586.657762 -1596.340853 -1605.230773 -1476.460279 25083 gdb_25084 N=C1OC=C2OCCN12 3.35250 1.667310 1.133700 3.0958 68.45 -0.1862 0.0522 0.2384 1004.4200 0.115120 -453.954078 -453.946991 -453.946047 -453.985872 26.830 -1519.638545 -1528.522818 -1536.819742 -1416.204354 25084 gdb_25085 c1c2n(c(=O)[nH]1)CCC2 3.14889 1.630300 1.104880 4.1506 74.51 -0.1835 0.0430 0.2264 1058.0227 0.139797 -418.080186 -418.072813 -418.071868 -418.112037 28.458 -1735.105683 -1745.588221 -1755.070509 -1618.592322 25085 gdb_25086 c1c2n(c(=O)[nH]1)CCO2 3.30201 1.660240 1.124750 2.9785 67.05 -0.1817 0.0646 0.2463 1006.0052 0.115409 -453.991706 -453.984329 -453.983385 -454.023801 27.310 -1543.250454 -1551.952749 -1560.249673 -1440.005143 25086 gdb_25087 c1c2n(c(=O)o1)CCC2 3.22369 1.628470 1.113500 5.5635 70.28 -0.2064 0.0249 0.2313 1037.9908 0.127492 -437.950977 -437.943970 -437.943026 -437.982618 26.880 -1666.296811 -1676.120465 -1685.010385 -1556.389237 25087 gdb_25088 c1c2n(c(=O)o1)CCN2 3.32430 1.652580 1.127620 6.0652 67.13 -0.1932 0.0451 0.2383 1006.6791 0.116069 -453.988584 -453.981639 -453.980695 -454.020072 26.575 -1541.291371 -1550.264750 -1558.561674 -1437.665162 25088 gdb_25089 c1c2n(c(=O)o1)CCO2 3.38268 1.661180 1.134150 4.9040 63.13 -0.2055 0.0415 0.2470 985.8409 0.103343 -473.861764 -473.854914 -473.853970 -473.893398 25.514 -1473.981618 -1482.126057 -1489.829985 -1377.184590 25089 gdb_25090 N=C1C=CC(=O)NC=N1 3.60975 1.341170 0.977860 2.1513 76.73 -0.2602 -0.0792 0.1810 1110.3213 0.104180 -432.916392 -432.909180 -432.908236 -432.949038 26.747 -1484.061923 -1491.979204 -1499.683132 -1387.795767 25090 gdb_25091 N=C1C=CC(=O)OC=N1 3.67461 1.357020 0.991040 0.8107 72.22 -0.2833 -0.0935 0.1899 1084.9661 0.090614 -452.782012 -452.774735 -452.773791 -452.815765 26.131 -1412.008202 -1418.996142 -1426.107074 -1323.174263 25091 gdb_25092 N=C1C=CNC(=O)C=N1 3.44352 1.372880 0.987230 2.7162 77.20 -0.2405 -0.0892 0.1513 1105.3273 0.103732 -432.902113 -432.894803 -432.893859 -432.935350 27.128 -1475.101722 -1482.957507 -1490.661435 -1379.206424 25092 gdb_25093 N=C1C=CNC(=O)N=C1 3.27009 1.421770 1.047980 2.7524 76.98 -0.2399 -0.0831 0.1568 1073.5613 0.103573 -432.901890 -432.894680 -432.893736 -432.934034 27.087 -1474.961787 -1482.880323 -1490.584251 -1378.380622 25093 gdb_25094 N=C1C=COC(=O)C=N1 3.38217 1.418700 1.032160 1.3362 71.63 -0.2623 -0.1011 0.1612 1062.9892 0.090280 -452.765089 -452.757845 -452.756901 -452.797890 26.369 -1401.388867 -1408.397515 -1415.508447 -1311.957539 25094 gdb_25095 N=C1C=COC(=O)N=C1 3.15313 1.505260 1.137380 2.7266 70.90 -0.2603 -0.0944 0.1659 1012.4689 0.090301 -452.767722 -452.760608 -452.759664 -452.799796 26.229 -1403.041098 -1410.131322 -1417.242254 -1313.153571 25095 gdb_25096 N=C1C=NC(=O)NC=N1 3.22269 1.498060 1.121960 3.7875 70.76 -0.2721 -0.0808 0.1913 1014.7686 0.091644 -448.962838 -448.955716 -448.954772 -448.995088 26.142 -1364.603034 -1371.687611 -1378.798543 -1274.465759 25096 gdb_25097 N=C1C=NC(=O)OC=N1 3.09526 1.584870 1.213510 2.8657 65.21 -0.2895 -0.0925 0.1971 960.0123 0.078464 -468.830586 -468.823574 -468.822630 -468.862696 25.326 -1293.884652 -1300.149702 -1306.667638 -1210.397090 25097 gdb_25098 N=C1N=CNC(=O)C=N1 3.19509 1.518730 1.152480 4.3436 69.40 -0.2611 -0.0878 0.1734 999.5648 0.091579 -448.957871 -448.950803 -448.949859 -448.989857 26.201 -1361.486197 -1368.604659 -1375.715591 -1271.183259 25098 gdb_25099 N=C1N=COC(=O)C=N1 3.16842 1.557460 1.191430 2.6869 64.61 -0.2785 -0.1003 0.1782 967.9636 0.078252 -468.823702 -468.816659 -468.815715 -468.855856 25.491 -1289.564880 -1295.810478 -1302.328414 -1206.104928 25099 gdb_25100 N=C1NC=CC(=O)N=C1 3.21406 1.434390 1.058890 4.1556 76.39 -0.2379 -0.0792 0.1587 1068.1205 0.103308 -432.896569 -432.889278 -432.888333 -432.928792 27.408 -1471.622812 -1479.490519 -1487.193820 -1375.091220 25100 gdb_25101 N=C1NC=NC(=N)C=N1 3.59159 1.408240 1.011600 2.2152 78.72 -0.2576 -0.0855 0.1721 1085.2252 0.104615 -429.066778 -429.059499 -429.058555 -429.100558 26.704 -1417.555381 -1425.429992 -1433.133920 -1321.640631 25101 gdb_25102 N=C1NC=NC(=N)N=C1 3.21611 1.505580 1.131140 3.9235 75.75 -0.2504 -0.0781 0.1724 1028.0980 0.104066 -429.060236 -429.053018 -429.052074 -429.092467 27.051 -1413.450217 -1421.363106 -1429.067034 -1316.563455 25102 gdb_25103 N=C1NC=NC(=O)C=N1 3.16538 1.519200 1.136810 3.3537 70.59 -0.2550 -0.0840 0.1710 1007.2636 0.091637 -448.957544 -448.950422 -448.949478 -448.989679 26.236 -1361.281002 -1368.365578 -1375.476510 -1271.071563 25103 gdb_25104 N=C1NC=NC(=O)N=C1 3.10064 1.564810 1.192890 4.7205 69.14 -0.2632 -0.0826 0.1806 982.4026 0.091772 -448.958868 -448.951821 -448.950876 -448.990738 26.137 -1362.111823 -1369.243463 -1376.353768 -1271.736095 25104 gdb_25105 N=C1OC=CC(=N)C=N1 3.21739 1.474320 1.099870 1.9895 76.86 -0.2512 -0.0876 0.1637 1047.7073 0.102510 -432.866654 -432.859391 -432.858447 -432.898963 27.174 -1452.850880 -1460.736158 -1468.440086 -1356.373254 25105 gdb_25106 N=C1OC=CC(=N)N=C1 3.51044 1.390900 0.996190 2.3198 78.38 -0.2547 -0.0894 0.1653 1100.3728 0.102954 -432.869389 -432.862057 -432.861112 -432.902395 27.022 -1454.567117 -1462.409097 -1470.112397 -1358.526865 25106 gdb_25107 N=C1OC=CC(=O)C=C1 3.53518 1.326050 0.964330 2.3282 76.86 -0.2600 -0.0867 0.1733 1124.5913 0.102373 -436.714806 -436.707489 -436.706545 -436.747313 27.168 -1518.440003 -1526.292023 -1533.995951 -1422.446814 25107 gdb_25108 N=C1OC=CC(=O)C=N1 3.18897 1.483970 1.114230 3.4257 70.67 -0.2582 -0.0989 0.1593 1021.9752 0.089876 -452.758169 -452.750989 -452.750045 -452.790367 26.522 -1397.046505 -1404.095313 -1411.206245 -1307.236789 25108 gdb_25109 N=C1OC=CC(=O)N=C1 3.17989 1.476460 1.096090 4.1961 70.44 -0.2666 -0.0878 0.1787 1032.2113 0.089842 -452.760570 -452.753297 -452.752353 -452.793080 26.595 -1398.553154 -1405.543604 -1412.654536 -1308.939221 25109 gdb_25110 N=C1OC=NC(=N)C=C1 3.65941 1.359790 0.991400 1.8543 78.70 -0.2716 -0.0778 0.1938 1104.3975 0.103130 -432.884683 -432.877373 -432.876429 -432.917501 26.926 -1464.164240 -1472.020025 -1479.723953 -1368.006016 25110 gdb_25111 N=C1OC=NC(=N)C=N1 3.22854 1.526500 1.145470 3.0566 71.67 -0.2733 -0.0871 0.1862 1005.4637 0.090673 -448.929300 -448.922104 -448.921160 -448.961912 26.263 -1343.557637 -1350.595778 -1357.706710 -1253.647520 25111 gdb_25112 N=C1OC=NC(=N)N=C1 3.26918 1.522900 1.147100 3.9540 71.06 -0.2705 -0.0868 0.1837 1003.8699 0.090631 -448.927229 -448.920028 -448.919083 -448.959725 26.303 -1342.258066 -1349.293070 -1356.403374 -1252.275158 25112 gdb_25113 N=C1OC=NC(=O)C=C1 3.42019 1.416840 1.057120 2.7903 70.90 -0.2725 -0.0868 0.1856 1050.0360 0.090196 -452.774839 -452.767597 -452.766653 -452.807361 26.377 -1407.507080 -1414.516983 -1421.627915 -1317.900677 25113 gdb_25114 N=C1OC=NC(=O)C=N1 2.99041 1.617940 1.251070 3.0991 64.40 -0.2687 -0.0933 0.1754 946.4545 0.078093 -468.820119 -468.813083 -468.812139 -468.852170 25.546 -1287.316516 -1293.566505 -1300.084441 -1203.791930 25114 gdb_25115 N=C1OC=NC(=O)N=C1 3.10240 1.598210 1.226510 4.2937 64.17 -0.2783 -0.0916 0.1867 952.9695 0.078312 -468.825334 -468.818297 -468.817352 -468.857465 25.424 -1290.588975 -1296.838337 -1303.355646 -1207.114590 25115 gdb_25116 c1cc(=O)[nH]ccc1=O 3.49930 1.305460 0.950760 2.6941 75.68 -0.2507 -0.0832 0.1675 1131.4368 0.103606 -436.751414 -436.744241 -436.743297 -436.783511 26.961 -1541.411853 -1549.354234 -1557.058162 -1445.161385 25116 gdb_25117 c1c[nH]c(=O)ncc1=O 3.28788 1.418380 1.048330 4.2437 71.09 -0.2547 -0.0931 0.1616 1053.8447 0.091047 -452.794511 -452.787395 -452.786451 -452.826582 26.343 -1419.851437 -1426.940406 -1434.051338 -1329.962027 25117 gdb_25118 c1c[nH]c(=O)cnc1=O 3.21391 1.440340 1.069760 4.6406 70.05 -0.2568 -0.0872 0.1696 1043.1689 0.090909 -452.795179 -452.788038 -452.787094 -452.827207 26.502 -1420.270613 -1427.343894 -1434.454826 -1330.354221 25118 gdb_25119 c1cc(=O)nc[nH]c1=O 3.39399 1.396200 1.039490 2.8656 69.44 -0.2672 -0.0846 0.1827 1056.4855 0.091313 -452.807409 -452.800311 -452.799367 -452.839539 26.135 -1427.945048 -1435.045312 -1442.156244 -1338.092661 25119 gdb_25120 c1c(=O)nc[nH]c(=O)n1 3.10150 1.546400 1.179290 3.9194 64.36 -0.2655 -0.0876 0.1779 972.1898 0.079060 -468.854330 -468.847341 -468.846397 -468.886263 25.407 -1308.784226 -1315.063709 -1321.581645 -1225.185595 25120 gdb_25121 c1c(=O)[nH]cnc(=O)n1 3.12852 1.563470 1.198550 4.4632 63.36 -0.2738 -0.0941 0.1798 961.0496 0.079338 -468.856612 -468.849717 -468.848773 -468.888305 25.248 -1310.216202 -1316.554670 -1323.072606 -1226.466968 25121 gdb_25122 c1cc(=O)occc1=O 3.55612 1.321780 0.963610 0.6416 70.72 -0.2690 -0.1001 0.1688 1105.4175 0.089932 -456.612535 -456.605300 -456.604356 -456.645150 26.351 -1466.534969 -1473.549892 -1480.660824 -1377.347114 25122 gdb_25123 c1coc(=O)ncc1=O 3.15284 1.508500 1.145170 2.9199 65.09 -0.2702 -0.1060 0.1641 990.0381 0.077715 -472.659444 -472.652424 -472.651480 -472.691410 25.539 -1347.366617 -1353.627274 -1360.145210 -1264.148883 25123 gdb_25124 c1coc(=O)cnc1=O 3.14856 1.491970 1.119500 3.2466 64.63 -0.2765 -0.1005 0.1760 1003.2802 0.077483 -472.657364 -472.650256 -472.649312 -472.689519 25.759 -1346.061398 -1352.266835 -1358.784771 -1262.962264 25124 gdb_25125 c1cc(=O)ocnc1=O 3.31922 1.445370 1.091760 2.4313 64.43 -0.2812 -0.0969 0.1843 1014.7955 0.077780 -472.672634 -472.665533 -472.664589 -472.704899 25.563 -1355.643461 -1361.853290 -1368.371226 -1272.613352 25125 gdb_25126 c1c(=O)ncoc(=O)n1 2.99432 1.634560 1.272290 3.0309 59.11 -0.2809 -0.1018 0.1791 920.9167 0.065945 -488.721226 -488.714353 -488.713409 -488.753065 24.566 -1237.531207 -1242.994928 -1248.919868 -1160.611153 25126 gdb_25127 c1c(=O)ocnc(=O)n1 3.08327 1.610710 1.247160 3.2332 58.59 -0.2882 -0.1074 0.1808 927.8642 0.065975 -488.721450 -488.714572 -488.713627 -488.753298 24.583 -1237.671769 -1243.132352 -1249.056664 -1160.757363 25127 gdb_25128 N=C1NC=NC(=C1)C#C 3.69539 1.233240 0.924660 2.7818 84.67 -0.2198 -0.0579 0.1619 1178.4892 0.102637 -395.736411 -395.728965 -395.728021 -395.768359 28.600 -1507.798078 -1515.569149 -1523.273077 -1411.349945 25128 gdb_25129 N=C1NC=NC(=C1)C#N 3.68201 1.240470 0.927870 6.4018 77.29 -0.2431 -0.0811 0.1620 1149.7504 0.092376 -411.839341 -411.832269 -411.831325 -411.871105 26.468 -1423.783408 -1430.899988 -1438.010920 -1333.597187 25129 gdb_25130 N=C1NC=NC(=N1)C#C 3.73384 1.299550 0.964030 2.3025 78.87 -0.2382 -0.0765 0.1617 1124.6446 0.091195 -411.794450 -411.787148 -411.786203 -411.826453 27.324 -1395.613901 -1402.586154 -1409.696458 -1305.577655 25130 gdb_25131 N=C1NC=NC(=N1)C#N 3.72377 1.305310 0.966510 5.3031 71.72 -0.2609 -0.1014 0.1595 1097.9367 0.080772 -427.894814 -427.887869 -427.886925 -427.926620 25.317 -1309.989043 -1316.296136 -1322.814072 -1226.206552 25131 gdb_25132 N=C1OC=CC(=C1)C#C 3.71475 1.205880 0.910360 3.0965 85.48 -0.2175 -0.0676 0.1499 1192.2889 0.101194 -399.549529 -399.542002 -399.541058 -399.581615 28.838 -1551.403051 -1559.123922 -1566.827850 -1455.401704 25132 gdb_25133 N=C1OC=CC(=C1)C#N 3.69483 1.213130 0.913270 3.9577 78.28 -0.2397 -0.0911 0.1485 1163.3038 0.090908 -415.651873 -415.644715 -415.643771 -415.683786 26.709 -1467.020661 -1474.083902 -1481.194834 -1377.288129 25133 gdb_25134 N=C1OC=CC(=N1)C#C 3.71452 1.270370 0.946620 4.8129 80.68 -0.2374 -0.0858 0.1516 1142.2403 0.089099 -415.595536 -415.588074 -415.587130 -415.627906 27.858 -1431.668686 -1438.541165 -1445.652097 -1342.222926 25134 gdb_25135 N=C1OC=CC(=N1)C#N 3.69991 1.276220 0.948910 5.7843 73.59 -0.2595 -0.1108 0.1487 1115.2227 0.078612 -431.695054 -431.687929 -431.686984 -431.727266 25.904 -1345.512955 -1351.707724 -1358.225033 -1262.345423 25135 gdb_25136 N=C1OC=NC(=C1)C#C 3.86538 1.226490 0.931060 1.2125 80.84 -0.2381 -0.0763 0.1618 1156.7201 0.089559 -415.606069 -415.598701 -415.597757 -415.638097 27.687 -1438.278238 -1445.209703 -1452.320635 -1348.617870 25136 gdb_25137 N=C1OC=NC(=C1)C#N 3.84633 1.233730 0.934110 4.0447 73.36 -0.2648 -0.1004 0.1644 1128.3476 0.079201 -431.707055 -431.700046 -431.699101 -431.738900 25.623 -1353.043691 -1359.311251 -1365.828559 -1269.645862 25137 gdb_25138 N=C1OC=NC(=N1)C#C 3.86079 1.293690 0.969000 2.9938 75.71 -0.2621 -0.0948 0.1673 1106.8417 0.077534 -431.654926 -431.647622 -431.646678 -431.687184 26.724 -1320.332274 -1326.414719 -1332.932655 -1237.193607 25138 gdb_25139 N=C1OC=NC(=N1)C#N 3.84633 1.299800 0.971500 5.3360 68.37 -0.2883 -0.1208 0.1675 1080.3558 0.067034 -447.752849 -447.745889 -447.744945 -447.784905 24.789 -1233.175667 -1238.584794 -1244.509734 -1156.287616 25139 gdb_25140 C#Cc1cc[nH]c(=O)c1 3.62035 1.207230 0.905340 3.9501 82.79 -0.2215 -0.0600 0.1615 1191.8306 0.102310 -399.589970 -399.582571 -399.581627 -399.621861 28.566 -1576.780142 -1584.581334 -1592.285262 -1480.656431 25140 gdb_25141 c1c[nH]c(=O)cc1C#N 3.60994 1.213360 0.908130 5.0010 75.89 -0.2422 -0.0835 0.1587 1163.0881 0.092058 -415.692885 -415.685860 -415.684916 -415.724596 26.425 -1492.756060 -1499.902760 -1507.013692 -1402.896771 25141 gdb_25142 C#Cc1cc[nH]c(=O)n1 3.63078 1.273720 0.942930 5.7235 78.25 -0.2422 -0.0767 0.1656 1140.6427 0.090411 -415.637932 -415.630635 -415.629690 -415.669921 27.489 -1458.272558 -1465.248575 -1472.358880 -1368.587716 25142 gdb_25143 C#Cc1cc(=O)[nH]cn1 3.76199 1.228360 0.926000 2.1413 78.02 -0.2454 -0.0684 0.1770 1155.7501 0.090699 -415.643542 -415.636312 -415.635368 -415.675373 27.334 -1461.792883 -1468.810944 -1475.921876 -1372.008895 25143 gdb_25144 c1c(nc[nH]c1=O)C#N 3.75424 1.233960 0.928710 4.6854 70.89 -0.2709 -0.0925 0.1784 1127.8807 0.080364 -431.745095 -431.738228 -431.737283 -431.776740 25.261 -1376.914133 -1383.270799 -1389.788108 -1293.390803 25144 gdb_25145 C#Cc1nc[nH]c(=O)n1 3.76886 1.297400 0.965150 4.0510 73.07 -0.2695 -0.0854 0.1841 1104.9870 0.078793 -431.694437 -431.687290 -431.686346 -431.726371 26.320 -1345.125782 -1351.306746 -1357.824682 -1261.783802 25145 gdb_25146 c1[nH]c(=O)nc(n1)C#N 3.76508 1.301650 0.967250 6.4671 65.98 -0.2955 -0.1110 0.1844 1078.9762 0.068357 -447.793497 -447.786705 -447.785761 -447.825226 24.337 -1258.682653 -1264.197202 -1270.122142 -1181.589407 25146 gdb_25147 C#Cc1ccoc(=O)c1 3.73201 1.206720 0.911870 4.5168 78.81 -0.2414 -0.0798 0.1616 1170.2114 0.089074 -419.453073 -419.445728 -419.444784 -419.485043 27.773 -1503.146981 -1510.093506 -1517.204438 -1413.810407 25147 gdb_25148 c1coc(=O)cc1C#N 3.71760 1.212840 0.914490 3.1537 71.87 -0.2642 -0.1043 0.1599 1141.9292 0.078713 -435.553802 -435.546807 -435.545863 -435.585607 25.725 -1417.751164 -1424.028137 -1430.546072 -1334.688425 25148 gdb_25149 C#Cc1ccoc(=O)n1 3.72832 1.273430 0.949220 5.7875 74.32 -0.2663 -0.0973 0.1690 1120.1502 0.076950 -435.500617 -435.493303 -435.492359 -435.532874 26.874 -1384.377098 -1390.453895 -1396.971831 -1301.597993 25149 gdb_25150 c1coc(=O)nc1C#N 3.72190 1.277610 0.951120 5.3031 67.39 -0.2890 -0.1233 0.1658 1093.8797 0.066423 -451.598590 -451.591602 -451.590657 -451.630697 24.968 -1297.251866 -1302.644051 -1308.568363 -1220.756009 25150 gdb_25151 C#Cc1cc(=O)ocn1 3.87957 1.227990 0.932750 2.7662 74.22 -0.2632 -0.0893 0.1739 1134.6109 0.077392 -435.508698 -435.501489 -435.500545 -435.540633 26.676 -1389.447998 -1395.590684 -1402.108620 -1306.466835 25151 gdb_25152 c1c(ncoc1=O)C#N 3.86758 1.233890 0.935450 2.1412 67.01 -0.2927 -0.1146 0.1782 1107.0389 0.066966 -451.607868 -451.601005 -451.600060 -451.639627 24.683 -1303.073894 -1308.544518 -1314.468830 -1226.359664 25152 gdb_25153 C#Cc1ncoc(=O)n1 3.87318 1.297300 0.971800 3.7798 69.35 -0.2922 -0.1073 0.1849 1084.7851 0.065340 -451.558914 -451.551735 -451.550791 -451.591096 25.791 -1272.354819 -1277.627149 -1283.552089 -1195.906025 25153 gdb_25154 c1nc(nc(=O)o1)C#N 3.86644 1.301770 0.973880 4.0367 62.22 -0.3208 -0.1344 0.1863 1059.1245 0.054808 -467.655025 -467.648180 -467.647236 -467.687013 23.900 -1184.061165 -1188.653903 -1193.985847 -1113.868008 25154 gdb_25155 N=C1OC=CN1C1CC1 3.25412 1.342870 1.029210 3.1072 76.15 -0.1862 0.0263 0.2125 1150.2954 0.136787 -418.006745 -417.998833 -417.997888 -418.040385 30.049 -1689.020795 -1699.165105 -1708.647394 -1573.630047 25155 gdb_25156 c1cn(c(=O)[nH]1)C2CC2 3.45784 1.413650 1.090810 3.3850 74.05 -0.1889 0.0422 0.2310 1096.4714 0.137790 -418.045347 -418.037530 -418.036586 -418.078022 30.096 -1713.243897 -1723.447821 -1732.930737 -1597.247603 25156 gdb_25157 c1coc(=O)n1C2CC2 3.52979 1.412430 1.097160 4.3987 69.94 -0.2103 0.0235 0.2337 1077.6208 0.125383 -437.916212 -437.908706 -437.907762 -437.948866 28.509 -1644.481461 -1653.991987 -1662.881907 -1535.209554 25157 gdb_25158 N=C1OC=CN1CC#C 3.38594 1.221000 0.935160 2.8908 73.81 -0.1945 0.0267 0.2212 1191.2232 0.112050 -416.785685 -416.777405 -416.776461 -416.819695 30.365 -1550.646275 -1558.782557 -1567.079481 -1448.858668 25158 gdb_25159 N=C1OC=CN1CC#N 3.24739 1.238710 0.970290 3.5020 68.83 -0.2111 0.0094 0.2205 1148.7748 0.101694 -432.890739 -432.882837 -432.881893 -432.924632 28.321 -1467.964434 -1475.448734 -1483.152662 -1372.480782 25159 gdb_25160 C#CCn1cc[nH]c1=O 3.20228 1.238610 0.961180 3.4481 72.46 -0.1966 0.0327 0.2293 1178.4058 0.112768 -416.824217 -416.815914 -416.814970 -416.857917 30.553 -1574.825452 -1582.947301 -1591.244225 -1472.843317 25160 gdb_25161 c1cn(c(=O)[nH]1)CC#N 3.17839 1.248460 0.975470 4.5482 67.62 -0.2124 0.0127 0.2251 1144.9662 0.102437 -432.929823 -432.921914 -432.920970 -432.963249 28.467 -1492.489996 -1499.969903 -1507.673831 -1396.713297 25161 gdb_25162 C#CCn1ccoc1=O 3.30236 1.231930 0.963610 4.4112 68.37 -0.2201 0.0177 0.2379 1160.1279 0.100409 -436.694479 -436.686505 -436.685561 -436.728066 28.940 -1505.684628 -1513.124374 -1520.828302 -1410.369148 25162 gdb_25163 c1coc(=O)n1CC#N 3.27680 1.240200 0.977130 3.8754 63.60 -0.2369 0.0006 0.2374 1127.7174 0.090018 -452.798536 -452.790935 -452.789991 -452.831862 26.913 -1422.377160 -1429.161788 -1436.272720 -1333.275275 25163 gdb_25164 N=C1NC=CN=C1C#N 3.09993 1.559930 1.037730 6.2008 78.80 -0.2292 -0.0943 0.1349 1046.2757 0.092266 -411.831124 -411.824056 -411.823112 -411.862899 26.502 -1418.627167 -1425.746256 -1432.857188 -1328.447848 25164 gdb_25165 N=C1NC=NC=C1C#C 3.06865 1.521190 1.017030 3.1064 83.69 -0.2149 -0.0569 0.1581 1083.9350 0.102859 -395.736667 -395.729217 -395.728273 -395.768587 28.538 -1507.958720 -1515.727282 -1523.431210 -1411.493017 25165 gdb_25166 N=C1NC=NC=C1C#N 3.05795 1.535580 1.022250 7.0078 76.35 -0.2418 -0.0799 0.1619 1056.8908 0.092653 -411.841117 -411.834046 -411.833102 -411.872858 26.353 -1424.897864 -1432.015071 -1439.126003 -1334.697210 25166 gdb_25167 N=C1OC=CC=C1C#C 3.11773 1.503770 1.014470 3.2411 85.01 -0.2123 -0.0635 0.1489 1090.0022 0.101222 -399.547947 -399.540426 -399.539482 -399.580019 28.813 -1550.410332 -1558.134967 -1565.838895 -1454.400200 25167 gdb_25168 N=C1OC=CC=C1C#N 3.10468 1.517650 1.019360 6.6101 77.70 -0.2382 -0.0866 0.1515 1063.0361 0.091003 -415.652093 -415.644946 -415.644002 -415.683992 26.649 -1467.158713 -1474.228857 -1481.339789 -1377.417396 25168 gdb_25169 N=C1OC=CN=C1C#C 3.16237 1.551740 1.040950 2.2190 81.29 -0.2295 -0.0833 0.1462 1053.5623 0.089208 -415.588240 -415.580844 -415.579900 -415.620356 27.821 -1427.090380 -1434.004275 -1441.115207 -1337.485233 25169 gdb_25170 N=C1OC=CN=C1C#N 3.15664 1.562790 1.045290 6.3574 74.17 -0.2553 -0.1086 0.1467 1028.1341 0.078782 -431.689218 -431.682168 -431.681224 -431.721147 25.823 -1341.850813 -1348.092645 -1354.610581 -1258.505695 25170 gdb_25171 N=C1OC=NC=C1C#C 3.13338 1.526320 1.026360 1.2293 79.25 -0.2331 -0.0741 0.1590 1062.1463 0.089723 -415.605376 -415.597993 -415.597048 -415.637389 27.684 -1437.843375 -1444.765426 -1451.875731 -1348.173594 25171 gdb_25172 N=C1OC=NC=C1C#N 3.12140 1.539960 1.031210 5.1069 72.03 -0.2629 -0.0980 0.1650 1035.6353 0.079424 -431.707949 -431.700924 -431.699979 -431.739794 25.582 -1353.604684 -1359.862204 -1366.379512 -1270.206855 25172 gdb_25173 C#Cc1ccc[nH]c1=O 3.08113 1.501380 1.009480 4.1825 84.07 -0.2130 -0.0559 0.1571 1092.7461 0.102373 -399.590536 -399.583131 -399.582187 -399.622399 28.537 -1577.135312 -1584.932739 -1592.636667 -1480.994031 25173 gdb_25174 c1cc(c(=O)[nH]c1)C#N 3.06448 1.516290 1.014380 7.7947 76.60 -0.2405 -0.0792 0.1613 1065.7602 0.092264 -415.695366 -415.688366 -415.687422 -415.727029 26.269 -1494.312910 -1501.475297 -1508.586229 -1404.423500 25174 gdb_25175 C#Cc1c(=O)[nH]ccn1 3.12362 1.550310 1.036080 3.6347 81.02 -0.2267 -0.0756 0.1511 1056.0687 0.090316 -415.629720 -415.622445 -415.621501 -415.661562 27.582 -1453.119454 -1460.109277 -1467.220208 -1363.342369 25175 gdb_25176 C#Cc1cnc[nH]c1=O 3.09565 1.524270 1.021360 2.3087 78.35 -0.2341 -0.0660 0.1681 1064.6733 0.090879 -415.644929 -415.637675 -415.636731 -415.676744 27.328 -1462.663238 -1469.666239 -1476.777171 -1372.869210 25176 gdb_25177 c1c(c(=O)[nH]cn1)C#N 3.07983 1.538920 1.026170 6.2637 71.01 -0.2669 -0.0901 0.1769 1038.2004 0.080671 -431.748153 -431.741281 -431.740337 -431.779779 25.142 -1378.833056 -1385.186584 -1391.704520 -1295.297803 25177 gdb_25178 C#Cc1cccoc1=O 3.15478 1.507780 1.020190 4.3018 79.80 -0.2308 -0.0742 0.1567 1070.3793 0.089058 -419.452554 -419.445199 -419.444254 -419.484505 27.802 -1502.821304 -1509.761554 -1516.871858 -1413.472808 25178 gdb_25179 c1cc(c(=O)oc1)C#N 3.13558 1.522020 1.024650 6.9090 72.47 -0.2613 -0.0984 0.1629 1044.0534 0.078862 -435.555494 -435.548522 -435.547578 -435.587255 25.621 -1418.812909 -1425.104314 -1431.622250 -1335.722560 25179 gdb_25180 C#Cc1c(=O)occn1 3.19616 1.557570 1.047230 2.5501 76.64 -0.2474 -0.0960 0.1514 1033.8540 0.077038 -435.490581 -435.483358 -435.482414 -435.522537 26.818 -1378.079417 -1384.213318 -1390.731254 -1295.111433 25180 gdb_25181 c1coc(=O)c(n1)C#N 3.18193 1.568870 1.050780 6.1850 69.39 -0.2778 -0.1226 0.1552 1009.3670 0.066639 -451.590161 -451.583295 -451.582351 -451.621914 24.798 -1291.962592 -1297.431333 -1303.356273 -1215.244597 25181 gdb_25182 C#Cc1cncoc1=O 3.17008 1.529140 1.031550 2.1913 74.09 -0.2510 -0.0855 0.1655 1043.1626 0.077510 -435.508771 -435.501533 -435.500589 -435.540695 26.723 -1389.493806 -1395.618294 -1402.136230 -1306.505741 25182 gdb_25183 c1c(c(=O)ocn1)C#N 3.15223 1.543080 1.035960 4.8398 66.89 -0.2874 -0.1105 0.1769 1017.2989 0.067230 -451.609974 -451.603103 -451.602159 -451.641714 24.609 -1304.395428 -1309.861032 -1315.785972 -1227.669275 25183 gdb_25184 N=C1C=CC=CNC1=O 2.61617 1.729340 1.041130 5.0368 83.59 -0.2196 -0.0629 0.1567 1073.7136 0.115830 -416.849252 -416.841915 -416.840971 -416.882384 27.700 -1590.535140 -1599.263162 -1607.560086 -1488.196579 25184 gdb_25185 N=C1C=CC=COC1=O 2.63464 1.779740 1.062200 3.9604 77.69 -0.2387 -0.0772 0.1615 1042.9237 0.102640 -436.718960 -436.711713 -436.710769 -436.751535 26.930 -1521.046675 -1528.942621 -1536.646549 -1425.096157 25185 gdb_25186 N=C1C=CN=CNC1=O 2.69063 1.735850 1.072590 2.9121 77.10 -0.2443 -0.0714 0.1729 1035.7608 0.103891 -432.903127 -432.895877 -432.894933 -432.935951 26.763 -1475.738016 -1483.631451 -1491.335379 -1379.583557 25186 gdb_25187 N=C1C=CN=COC1=O 2.72534 1.782630 1.084950 1.9770 72.04 -0.2619 -0.0880 0.1739 1009.2293 0.090608 -452.774391 -452.767153 -452.766209 -452.807538 26.089 -1407.225956 -1414.238369 -1421.349301 -1318.011746 25187 gdb_25188 N=C1C=NC=CNC1=O 2.60192 1.786980 1.111410 3.3339 77.90 -0.2322 -0.0793 0.1529 1019.0302 0.103341 -432.891883 -432.884617 -432.883673 -432.924304 27.091 -1468.682304 -1476.565700 -1484.269628 -1372.274959 25188 gdb_25189 N=C1C=NC=COC1=O 2.54180 1.851720 1.217010 3.2711 70.31 -0.2551 -0.0893 0.1658 964.3716 0.089785 -452.754441 -452.747167 -452.746223 -452.786817 26.495 -1394.707151 -1401.696974 -1408.807906 -1305.009132 25189 gdb_25190 N=C1N=CC=CNC1=O 2.50754 1.855330 1.212460 5.5979 74.75 -0.2441 -0.0671 0.1769 982.3186 0.103491 -432.904768 -432.897531 -432.896587 -432.936789 27.112 -1476.767758 -1484.669351 -1492.373279 -1380.109409 25190 gdb_25191 N=C1N=CC=COC1=O 2.44945 1.918760 1.298610 5.2099 69.21 -0.2658 -0.0793 0.1865 940.4164 0.090156 -452.769237 -452.762047 -452.761103 -452.801304 26.326 -1403.991774 -1411.034308 -1418.145240 -1314.099855 25191 gdb_25192 N=C1N=CN=CNC1=O 2.59958 1.864250 1.235750 3.9264 69.25 -0.2653 -0.0738 0.1915 950.0678 0.091824 -448.962811 -448.955708 -448.954764 -448.994738 26.071 -1364.586091 -1371.682591 -1378.793523 -1274.246131 25192 gdb_25193 N=C1N=CN=COC1=O 2.54160 1.928900 1.326940 3.3770 64.20 -0.2812 -0.0856 0.1955 907.9168 0.078492 -468.829915 -468.822849 -468.821905 -468.861890 25.389 -1293.463594 -1299.694758 -1306.212694 -1209.891318 25193 gdb_25194 N=C1NC=CC=CC1=O 2.60385 1.726200 1.038040 6.2032 83.87 -0.2196 -0.0696 0.1501 1076.3548 0.115398 -416.837424 -416.830017 -416.829072 -416.870254 28.045 -1583.112963 -1591.797060 -1600.093357 -1480.584895 25194 gdb_25195 N=C1NC=CC=NC1=N 2.61498 1.819040 1.085160 4.0367 83.34 -0.2284 -0.0688 0.1596 1042.9207 0.116598 -413.011097 -413.003792 -413.002848 -413.044465 27.510 -1531.219224 -1539.966699 -1548.263623 -1428.668566 25195 gdb_25196 N=C1NC=CC=NC1=O 2.58784 1.831420 1.150920 5.2500 76.34 -0.2378 -0.0756 0.1622 1001.8364 0.103734 -432.903407 -432.896146 -432.895202 -432.935807 27.024 -1475.913718 -1483.800251 -1491.504179 -1379.493195 25196 gdb_25197 N=C1NC=CN=CC1=O 2.66588 1.772340 1.064580 3.6902 80.51 -0.2303 -0.0969 0.1334 1036.3811 0.103828 -432.891376 -432.884249 -432.883305 -432.923418 26.847 -1468.364157 -1476.334777 -1484.038705 -1371.718986 25197 gdb_25198 N=C1NC=NC=CC1=N 2.64022 1.734690 1.093200 2.9527 81.86 -0.2313 -0.0615 0.1698 1047.1519 0.115873 -412.997707 -412.990282 -412.989337 -413.030421 27.892 -1522.816878 -1531.489053 -1539.785349 -1419.855829 25198 gdb_25199 N=C1NC=NC=CC1=O 2.69756 1.725950 1.052520 4.7128 77.68 -0.2469 -0.0792 0.1677 1045.4491 0.103559 -432.891720 -432.884386 -432.883442 -432.924782 27.011 -1468.580020 -1476.420745 -1484.124673 -1372.574909 25199 gdb_25200 N=C1NC=NC=NC1=N 2.67818 1.836180 1.149650 2.3216 75.64 -0.2581 -0.0726 0.1855 993.6474 0.104735 -429.070107 -429.062920 -429.061976 -429.102387 26.647 -1419.644359 -1427.576700 -1435.280628 -1322.788344 25200 gdb_25201 N=C1NC=NC=NC1=O 2.67503 1.840680 1.185250 3.9465 69.95 -0.2616 -0.0823 0.1793 965.1796 0.092067 -448.961913 -448.954787 -448.953843 -448.994039 25.992 -1364.022588 -1371.104655 -1378.215587 -1273.807502 25201 gdb_25202 N=C1OC=CC=CC1=N 2.60537 1.778700 1.057050 3.7784 82.74 -0.2282 -0.0675 0.1608 1063.0036 0.114940 -416.819065 -416.811665 -416.810720 -416.851922 27.826 -1571.592525 -1580.281015 -1588.577312 -1469.081400 25202 gdb_25203 N=C1OC=CC=CC1=O 2.50343 1.812340 1.123910 5.1246 76.67 -0.2381 -0.0829 0.1552 1022.1082 0.101736 -436.704017 -436.696568 -436.695624 -436.736845 27.430 -1511.669809 -1519.438997 -1527.142925 -1415.878050 25203 gdb_25204 N=C1OC=CC=NC1=N 2.37582 1.936980 1.308230 4.7745 74.23 -0.2516 -0.0720 0.1796 956.8397 0.102531 -432.869292 -432.861983 -432.861039 -432.901496 27.124 -1454.506249 -1462.362661 -1470.066589 -1357.962734 25204 gdb_25205 N=C1OC=CC=NC1=O 2.39598 1.934220 1.321440 5.6508 68.99 -0.2602 -0.0815 0.1787 937.2074 0.089995 -452.761699 -452.754456 -452.753512 -452.793860 26.429 -1399.261611 -1406.270887 -1413.381819 -1309.428678 25205 gdb_25206 N=C1OC=CN=CC1=N 2.50095 1.852930 1.211100 2.2819 75.27 -0.2416 -0.0788 0.1628 985.1838 0.101991 -432.853948 -432.846483 -432.845539 -432.886710 27.409 -1444.877751 -1452.636272 -1460.340200 -1348.684386 25206 gdb_25207 N=C1OC=CN=CC1=O 2.57343 1.834460 1.121370 3.6841 72.59 -0.2519 -0.1037 0.1482 999.3242 0.089340 -452.742103 -452.734627 -452.733683 -452.775846 26.738 -1386.964945 -1393.828011 -1400.938943 -1298.124731 25207 gdb_25208 N=C1OC=NC=CC1=N 2.69892 1.779110 1.072270 2.3352 77.23 -0.2513 -0.0776 0.1737 1032.3737 0.103047 -432.875739 -432.868391 -432.867447 -432.908897 26.908 -1458.551799 -1466.383739 -1474.087667 -1362.606928 25208 gdb_25209 N=C1OC=NC=CC1=O 2.59976 1.803170 1.132580 3.4180 71.60 -0.2603 -0.0918 0.1686 995.9045 0.089828 -452.760130 -452.752731 -452.751787 -452.793101 26.560 -1398.277050 -1405.188434 -1412.299366 -1308.952399 25209 gdb_25210 N=C1OC=NC=NC1=N 2.48354 1.936550 1.328060 3.2554 69.12 -0.2712 -0.0780 0.1932 926.4909 0.090814 -448.929974 -448.922772 -448.921827 -448.962103 26.216 -1343.980578 -1351.014954 -1358.125259 -1253.767375 25210 gdb_25211 N=C1OC=NC=NC1=O 2.49783 1.935140 1.338830 4.4911 64.04 -0.2730 -0.0884 0.1847 908.0393 0.078276 -468.821933 -468.814797 -468.813853 -468.854030 25.516 -1288.454817 -1294.642056 -1301.159992 -1204.959097 25211 gdb_25212 c1cc[nH]c(=O)c(=O)c1 2.60966 1.737680 1.043110 6.1444 78.24 -0.2336 -0.0780 0.1556 1055.3117 0.103377 -436.743530 -436.736317 -436.735373 -436.775918 26.987 -1536.464572 -1544.381853 -1552.085781 -1440.396709 25212 gdb_25213 c1c[nH]c(=O)c(=O)nc1 2.51645 1.856020 1.232020 6.4972 69.44 -0.2504 -0.0758 0.1746 960.4736 0.091024 -452.797827 -452.790677 -452.789733 -452.829733 26.359 -1421.932256 -1428.999890 -1436.110822 -1331.939308 25213 gdb_25214 c1cncc(=O)c(=O)[nH]1 2.64115 1.773470 1.061020 5.0857 74.70 -0.2467 -0.1001 0.1467 1023.7085 0.090933 -452.781703 -452.774476 -452.773532 -452.814826 26.281 -1411.814301 -1418.833617 -1425.944549 -1322.585032 25214 gdb_25215 c1cnc[nH]c(=O)c1=O 2.70235 1.736910 1.057320 4.1765 72.24 -0.2608 -0.0884 0.1724 1024.9877 0.091402 -452.795880 -452.788694 -452.787749 -452.828643 26.045 -1420.710496 -1427.755540 -1434.865844 -1331.255323 25215 gdb_25216 c1[nH]c(=O)c(=O)ncn1 2.60240 1.864710 1.255990 5.1651 64.04 -0.2626 -0.0834 0.1792 928.7733 0.079322 -468.855213 -468.848191 -468.847247 -468.887041 25.341 -1309.338317 -1315.597091 -1322.115027 -1225.673797 25216 gdb_25217 c1ccoc(=O)c(=O)c1 2.55858 1.795880 1.096880 5.5941 72.48 -0.2514 -0.0930 0.1584 1016.0203 0.089413 -456.603453 -456.596099 -456.595155 -456.636470 26.608 -1460.835932 -1467.776181 -1474.887113 -1371.900336 25217 gdb_25218 c1cnc(=O)c(=O)oc1 2.45706 1.920800 1.312530 5.5036 64.09 -0.2673 -0.0896 0.1777 921.1374 0.077674 -472.661260 -472.654143 -472.653198 -472.693267 25.606 -1348.506173 -1354.705962 -1361.223271 -1265.314168 25218 gdb_25219 c1coc(=O)c(=O)cn1 2.56877 1.844720 1.156640 3.4721 67.09 -0.2637 -0.1129 0.1508 969.4362 0.077086 -472.641219 -472.633940 -472.632996 -472.674013 25.906 -1335.930265 -1342.028398 -1348.546334 -1253.232109 25219 gdb_25220 c1cncoc(=O)c1=O 2.61382 1.809530 1.153200 3.6235 66.55 -0.2720 -0.1009 0.1711 971.1476 0.077463 -472.659246 -472.651989 -472.651045 -472.691847 25.780 -1347.242370 -1353.354308 -1359.872244 -1264.423105 25220 gdb_25221 c1ncoc(=O)c(=O)n1 2.54015 1.930800 1.340290 3.8359 59.23 -0.2791 -0.0971 0.1820 889.6952 0.065992 -488.721382 -488.714385 -488.713440 -488.753301 24.684 -1237.629098 -1243.015008 -1248.939320 -1160.759246 25221 gdb_25222 N=C1NCC2=C1N=CN2 3.30007 1.686440 1.125740 6.8217 75.09 -0.2171 0.0078 0.2249 1007.9809 0.117323 -413.027003 -413.020225 -413.019281 -413.058036 26.661 -1541.200382 -1550.278555 -1558.575479 -1437.184490 25222 gdb_25223 N=C1NCC2=C1N=CO2 3.35269 1.690050 1.133320 4.7446 70.52 -0.2320 -0.0153 0.2167 987.9581 0.104636 -432.892426 -432.885852 -432.884908 -432.923371 25.454 -1469.023042 -1477.340674 -1485.044602 -1371.689493 25223 gdb_25224 N=C1OCC2=C1C=CN2 3.40545 1.624870 1.107690 5.3753 75.30 -0.2167 0.0076 0.2243 1020.5089 0.116499 -416.854354 -416.847627 -416.846683 -416.885418 26.525 -1593.736691 -1602.847494 -1611.144418 -1490.100442 25224 gdb_25225 N=C1OCC2=C1C=CO2 3.46453 1.630360 1.116460 2.8353 70.71 -0.2340 -0.0127 0.2213 999.5671 0.103867 -436.717857 -436.711390 -436.710446 -436.748788 25.161 -1520.354533 -1528.739936 -1536.443864 -1423.372390 25225 gdb_25226 N=C1OCC2=C1N=CN2 3.42154 1.674380 1.132250 6.7891 71.26 -0.2311 -0.0032 0.2278 987.8427 0.104946 -432.905718 -432.899205 -432.898261 -432.936660 25.238 -1477.363891 -1485.719801 -1493.423729 -1380.028460 25226 gdb_25227 N=C1OCC2=C1N=CO2 3.47625 1.677990 1.139870 4.2778 66.78 -0.2495 -0.0261 0.2234 968.0625 0.092236 -452.769753 -452.763453 -452.762509 -452.800595 24.035 -1404.315569 -1411.916585 -1419.027517 -1313.654951 25227 gdb_25228 c1c[nH]c2c1C(=O)CC2 3.11957 1.627240 1.083680 5.6049 77.92 -0.2206 -0.0097 0.2109 1054.1515 0.127829 -400.822767 -400.815775 -400.814830 -400.854337 27.341 -1722.519735 -1732.353429 -1741.242721 -1612.823632 25228 gdb_25229 c1coc2c1C(=O)CC2 3.17605 1.630470 1.091870 3.0955 73.12 -0.2383 -0.0256 0.2127 1033.0148 0.115102 -420.687271 -420.680504 -420.679560 -420.718717 26.087 -1649.765714 -1658.852044 -1667.148968 -1546.729364 25229 gdb_25230 c1[nH]c2c(n1)C(=O)CC2 3.13304 1.676010 1.106790 7.0735 73.60 -0.2301 -0.0207 0.2094 1021.8086 0.116323 -416.875377 -416.868597 -416.867652 -416.906810 26.070 -1606.928812 -1616.006357 -1624.302654 -1503.524114 25230 gdb_25231 c1nc2c(o1)CCC2=O 3.18504 1.677330 1.113810 4.6427 68.93 -0.2454 -0.0367 0.2087 1001.8867 0.103567 -436.740856 -436.734270 -436.733326 -436.772177 24.932 -1534.786613 -1543.097342 -1550.801270 -1438.049198 25231 gdb_25232 c1c[nH]c2c1C(=O)CN2 3.24310 1.645540 1.101170 5.8828 74.86 -0.1952 -0.0055 0.1897 1022.3442 0.116251 -416.862452 -416.855584 -416.854640 -416.893608 27.211 -1598.818258 -1607.840583 -1616.137507 -1495.239740 25232 gdb_25233 c1coc2c1C(=O)CN2 3.31684 1.649920 1.111250 3.6312 70.53 -0.2085 -0.0170 0.1915 1000.3069 0.103596 -436.729987 -436.723381 -436.722436 -436.760982 25.922 -1527.966217 -1536.264396 -1543.967697 -1431.024234 25233 gdb_25234 c1c[nH]c2c1C(=O)CO2 3.30813 1.658560 1.112520 4.7319 70.40 -0.2094 -0.0143 0.1951 999.9381 0.103773 -436.738332 -436.731669 -436.730725 -436.769366 26.078 -1533.202780 -1541.465191 -1549.169119 -1436.285270 25234 gdb_25235 c1c[nH]c2c1C(=O)NC2 3.33669 1.624100 1.100440 5.9788 73.20 -0.2187 0.0088 0.2275 1021.6163 0.116532 -416.880824 -416.873818 -416.872874 -416.912270 27.094 -1610.346854 -1619.282582 -1627.579506 -1506.950313 25235 gdb_25236 c1coc2c1C(=O)NC2 3.40159 1.626250 1.108120 3.5424 68.57 -0.2369 -0.0109 0.2260 1001.1162 0.103782 -436.744981 -436.738133 -436.737189 -436.776647 25.807 -1537.375087 -1545.521409 -1553.225337 -1440.854163 25236 gdb_25237 c1[nH]c2c(n1)C(=O)NC2 3.35367 1.673100 1.124520 7.5848 68.93 -0.2375 -0.0020 0.2355 989.2376 0.104994 -432.932708 -432.925885 -432.924940 -432.964118 25.828 -1494.300359 -1502.461741 -1510.165042 -1397.258603 25237 gdb_25238 c1nc2c(o1)CNC2=O 3.41385 1.673300 1.131030 5.2573 64.42 -0.2539 -0.0241 0.2298 969.8961 0.092156 -452.797402 -452.790677 -452.789733 -452.829219 24.679 -1421.665565 -1428.999890 -1436.110822 -1331.616769 25238 gdb_25239 c1c[nH]c2c1C(=O)OC2 3.42797 1.624080 1.109690 6.7403 69.32 -0.2323 -0.0069 0.2254 1000.3330 0.104476 -436.757304 -436.750768 -436.749823 -436.788259 25.441 -1545.107881 -1553.449985 -1561.153286 -1448.140797 25239 gdb_25240 c1coc2c1C(=O)OC2 3.49234 1.627190 1.117840 4.3669 64.82 -0.2513 -0.0265 0.2248 979.9381 0.091763 -456.619686 -456.613385 -456.612441 -456.650528 24.152 -1471.022286 -1478.623302 -1485.734234 -1380.721858 25240 gdb_25241 c1[nH]c2c(n1)C(=O)OC2 3.44549 1.673500 1.134460 7.9343 65.21 -0.2529 -0.0185 0.2344 967.9229 0.092925 -452.808250 -452.801922 -452.800978 -452.839082 24.177 -1428.472783 -1436.056229 -1443.167161 -1337.805890 25241 gdb_25242 c1nc2c(o1)COC2=O 3.50487 1.674620 1.141360 5.3596 60.84 -0.2744 -0.0395 0.2349 948.7148 0.080147 -472.671149 -472.665018 -472.664073 -472.701892 23.028 -1354.711610 -1361.530123 -1368.047431 -1270.726433 25242 gdb_25243 N=C1NCC2=C1OC=C2 3.24025 1.703720 1.125920 4.0105 76.08 -0.2199 -0.0174 0.2025 1010.9766 0.116278 -416.839398 -416.832658 -416.831714 -416.870424 26.588 -1584.351666 -1593.454311 -1601.751235 -1480.691572 25243 gdb_25244 N=C1NCC2=C1OC=N2 3.32898 1.711720 1.139930 2.5925 71.35 -0.2333 -0.0312 0.2021 983.8933 0.104778 -432.895574 -432.888998 -432.888053 -432.926525 25.422 -1470.998440 -1479.314817 -1487.018117 -1373.668657 25244 gdb_25245 N=C1OCC2=C1NC=C2 3.33912 1.665950 1.119260 2.7852 76.33 -0.2164 -0.0091 0.2074 1012.8821 0.116766 -416.858519 -416.851853 -416.850908 -416.889527 26.366 -1596.350266 -1605.499347 -1613.795643 -1492.678876 25245 gdb_25246 N=C1OCC2=C1NC=N2 3.43632 1.674860 1.134090 1.7024 71.53 -0.2328 -0.0213 0.2116 985.2748 0.105273 -432.912733 -432.906271 -432.905327 -432.943636 25.089 -1481.765867 -1490.153780 -1497.857708 -1384.405963 25246 gdb_25247 N=C1OCC2=C1OC=C2 3.36141 1.689590 1.132430 3.9909 72.24 -0.2329 -0.0295 0.2034 990.8941 0.103988 -436.717664 -436.711221 -436.710277 -436.748567 25.085 -1520.233424 -1528.633887 -1536.337815 -1423.233710 25247 gdb_25248 N=C1OCC2=C1OC=N2 3.45400 1.697630 1.146450 1.9385 67.59 -0.2503 -0.0439 0.2064 964.1559 0.092448 -452.772494 -452.766225 -452.765281 -452.803309 23.922 -1406.035571 -1413.656040 -1420.766972 -1315.358010 25248 gdb_25249 c1c[nH]c2c1CCC2=O 3.06149 1.667620 1.094060 3.1046 79.32 -0.2248 -0.0285 0.1963 1047.4868 0.127936 -400.824582 -400.817611 -400.816667 -400.856127 27.235 -1723.658664 -1733.505535 -1742.395455 -1613.946873 25249 gdb_25250 c1[nH]c2c(n1)CCC2=O 3.14836 1.673870 1.107710 1.8053 74.13 -0.2400 -0.0394 0.2006 1019.7079 0.116460 -416.880512 -416.873743 -416.872799 -416.911937 25.986 -1610.151071 -1619.235519 -1627.532443 -1506.741353 25250 gdb_25251 c1coc2c1CCC2=O 3.08396 1.688530 1.105940 4.3359 74.85 -0.2402 -0.0457 0.1945 1026.0043 0.115205 -420.685275 -420.678524 -420.677580 -420.716716 25.970 -1648.513206 -1657.609577 -1665.906501 -1545.473718 25251 gdb_25252 c1nc2c(o1)C(=O)CC2 3.16553 1.694640 1.118940 2.3052 69.82 -0.2514 -0.0583 0.1931 999.0110 0.103702 -436.742119 -436.735545 -436.734601 -436.773449 24.815 -1535.579156 -1543.897416 -1551.601344 -1438.847389 25252 gdb_25253 c1c[nH]c2c1NCC2=O 3.17898 1.682940 1.110030 3.5475 76.48 -0.1980 -0.0245 0.1736 1016.4045 0.116415 -416.863934 -416.857097 -416.856153 -416.895068 27.071 -1599.748227 -1608.790004 -1617.086928 -1496.155904 25253 gdb_25254 c1coc2c1NCC2=O 3.20111 1.705120 1.122180 4.9777 72.19 -0.2147 -0.0410 0.1737 994.7789 0.103779 -436.725206 -436.718637 -436.717693 -436.756203 25.694 -1524.966097 -1533.287494 -1540.991422 -1428.025369 25254 gdb_25255 c1c[nH]c2c1OCC2=O 3.23315 1.694250 1.119580 3.1900 72.23 -0.2172 -0.0338 0.1834 995.0890 0.103957 -436.738202 -436.731567 -436.730623 -436.769249 25.862 -1533.121204 -1541.401185 -1549.105113 -1436.211851 25255 gdb_25256 c1c[nH]c2c1CNC2=O 3.27238 1.664090 1.110780 3.0100 74.04 -0.2189 -0.0048 0.2140 1014.9598 0.116569 -416.884713 -416.877597 -416.876653 -416.916788 27.044 -1612.787236 -1621.653938 -1629.950862 -1509.785399 25256 gdb_25257 c1[nH]c2c(n1)CNC2=O 3.37391 1.669420 1.124690 1.3233 69.20 -0.2377 -0.0168 0.2209 987.5331 0.105172 -432.939651 -432.932792 -432.931848 -432.971331 25.736 -1498.657154 -1506.795946 -1514.499874 -1401.784825 25257 gdb_25258 c1coc2c1CNC2=O 3.29687 1.686200 1.123460 4.7825 69.75 -0.2375 -0.0253 0.2122 993.3304 0.103855 -436.744559 -436.737684 -436.736740 -436.776440 25.748 -1537.110278 -1545.239657 -1552.943585 -1440.724268 25258 gdb_25259 c1nc2c(o1)C(=O)NC2 3.39415 1.690360 1.136440 2.8878 65.07 -0.2585 -0.0394 0.2191 966.8537 0.092397 -452.800117 -452.793462 -452.792518 -452.831656 24.556 -1423.369252 -1430.747503 -1437.858435 -1333.146008 25259 gdb_25260 c1c[nH]c2c1COC2=O 3.36975 1.661540 1.120670 4.7146 70.25 -0.2356 -0.0231 0.2124 993.4540 0.104710 -436.760324 -436.753837 -436.752893 -436.791236 25.280 -1547.002958 -1555.375810 -1563.079738 -1450.008892 25260 gdb_25261 c1[nH]c2c(n1)COC2=O 3.47046 1.668960 1.135060 3.5766 65.44 -0.2548 -0.0356 0.2192 966.1559 0.093183 -452.813810 -452.807519 -452.806575 -452.844627 24.037 -1431.961733 -1439.568397 -1446.679329 -1341.285427 25261 gdb_25262 c1coc2c1COC2=O 3.39191 1.685380 1.133960 5.4637 66.04 -0.2545 -0.0438 0.2107 971.6560 0.091942 -456.619188 -456.612921 -456.611977 -456.649997 24.020 -1470.709786 -1478.332138 -1485.443070 -1380.388651 25262 gdb_25263 c1nc2c(o1)C(=O)OC2 3.48855 1.691540 1.147430 3.4668 61.40 -0.2765 -0.0582 0.2183 945.3005 0.080370 -472.673147 -472.667046 -472.666102 -472.703877 22.882 -1355.965373 -1362.802711 -1369.320647 -1271.972038 25263 gdb_25264 N=C1OCC2=CN=CN12 3.40935 1.755710 1.167450 3.2787 69.93 -0.2416 -0.0196 0.2220 962.2622 0.104991 -432.914595 -432.908181 -432.907237 -432.945586 24.559 -1482.934289 -1491.352322 -1499.056250 -1385.629606 25264 gdb_25265 N=C1OCC2=NC=CN12 3.42840 1.777160 1.179180 1.1483 70.01 -0.2415 -0.0185 0.2230 956.4876 0.104865 -432.917893 -432.911499 -432.910555 -432.948811 24.655 -1485.003814 -1493.434397 -1501.138325 -1387.653322 25265 gdb_25266 c1cc2n(c1)C(=O)CC2 3.06994 1.765890 1.136700 2.6838 77.58 -0.2181 -0.0233 0.1948 1017.6188 0.127607 -400.833847 -400.826951 -400.826007 -400.865546 26.716 -1729.472535 -1739.366469 -1748.256389 -1619.857380 25266 gdb_25267 c1c2n(cn1)C(=O)CC2 3.13377 1.755630 1.141020 3.5742 72.18 -0.2370 -0.0399 0.1971 996.2867 0.116220 -416.886593 -416.879850 -416.878906 -416.918308 25.474 -1613.966953 -1623.067716 -1631.364640 -1510.739213 25267 gdb_25268 c1cn2c(n1)CCC2=O 3.15259 1.776710 1.152420 1.4421 72.49 -0.2393 -0.0362 0.2032 989.7891 0.116146 -416.891339 -416.884634 -416.883690 -416.922858 25.556 -1616.945111 -1626.069719 -1634.366643 -1513.594379 25268 gdb_25269 c1cc2n(c1)C(=O)CN2 3.18395 1.784280 1.154060 2.9872 74.46 -0.1938 -0.0225 0.1713 987.2482 0.116040 -416.871622 -416.864886 -416.863942 -416.902746 26.556 -1604.572516 -1613.677672 -1621.974596 -1500.973918 25269 gdb_25270 c1c2n(cn1)C(=O)CN2 3.25729 1.772940 1.158720 3.8871 69.40 -0.2103 -0.0401 0.1702 965.9137 0.104613 -432.923379 -432.916811 -432.915867 -432.954465 25.294 -1488.446328 -1496.767725 -1504.471653 -1391.201258 25270 gdb_25271 c1cn2c(n1)NCC2=O 3.28823 1.795950 1.172280 2.0124 69.30 -0.2141 -0.0326 0.1815 958.4555 0.104673 -432.933548 -432.927006 -432.926061 -432.964514 25.388 -1494.827467 -1503.165179 -1510.868480 -1397.507096 25271 gdb_25272 c1cc2n(c1)C(=O)CO2 3.23339 1.798430 1.164170 1.3132 70.31 -0.2092 -0.0323 0.1769 966.3231 0.103503 -436.745224 -436.738685 -436.737741 -436.776257 25.384 -1537.527572 -1545.867794 -1553.571722 -1440.609434 25272 gdb_25273 c1c2n(cn1)C(=O)CO2 3.31093 1.785470 1.168540 2.4183 65.38 -0.2273 -0.0507 0.1767 945.4043 0.092039 -452.795577 -452.789208 -452.788264 -452.826578 24.114 -1420.520361 -1428.078080 -1435.189012 -1329.959517 25273 gdb_25274 c1cn2c(n1)OCC2=O 3.33698 1.812020 1.183150 1.0217 65.11 -0.2341 -0.0444 0.1897 937.9001 0.092250 -452.805383 -452.799071 -452.798126 -452.836273 24.039 -1426.673714 -1434.267201 -1441.377505 -1336.043217 25274 gdb_25275 c1cc2n(c1)C(=O)NC2 3.26870 1.765170 1.154490 3.3798 73.17 -0.2174 -0.0016 0.2158 985.6441 0.116218 -416.892249 -416.885208 -416.884264 -416.924571 26.496 -1617.516144 -1626.429909 -1634.726833 -1514.669302 25275 gdb_25276 c1c2n(cn1)C(=O)NC2 3.34174 1.755810 1.159400 4.4164 68.36 -0.2370 -0.0160 0.2211 963.9697 0.105166 -432.945835 -432.939153 -432.938208 -432.977216 25.070 -1502.537670 -1510.787531 -1518.490831 -1405.477715 25276 gdb_25277 c1cn2c(n1)CNC2=O 3.36535 1.774870 1.170570 2.2409 68.19 -0.2378 -0.0151 0.2227 958.1325 0.104891 -432.949158 -432.942397 -432.941452 -432.980760 25.268 -1504.622882 -1512.823170 -1520.526471 -1407.701607 25277 gdb_25278 c1cc2n(c1)C(=O)OC2 3.36508 1.762220 1.165060 3.5809 69.35 -0.2313 -0.0183 0.2130 964.7369 0.104313 -436.765608 -436.759203 -436.758259 -436.796544 24.737 -1550.318715 -1558.743024 -1566.446952 -1453.339709 25278 gdb_25279 c1c2n(cn1)C(=O)OC2 3.44397 1.752370 1.170000 3.0721 64.49 -0.2516 -0.0338 0.2178 943.1598 0.092964 -452.817616 -452.811381 -452.810437 -452.848501 23.459 -1434.350032 -1441.991837 -1449.102769 -1343.716397 25279 gdb_25280 c1cn2c(n1)COC2=O 3.46183 1.773680 1.181570 1.4526 64.46 -0.2528 -0.0326 0.2202 937.4341 0.092814 -452.820925 -452.814706 -452.813762 -452.851748 23.570 -1436.426459 -1444.078304 -1451.189236 -1345.753919 25280 gdb_25281 c1cc2n(c1)CCC2=O 3.16051 1.681290 1.112630 4.1800 80.11 -0.2251 -0.0335 0.1917 1033.8773 0.127763 -400.822538 -400.815614 -400.814669 -400.854292 26.667 -1722.376036 -1732.252400 -1741.141692 -1612.795394 25281 gdb_25282 c1cn2c(n1)C(=O)CC2 3.18050 1.733030 1.137630 5.9817 75.41 -0.2419 -0.0491 0.1928 1001.5949 0.116279 -416.874399 -416.867684 -416.866740 -416.905950 25.465 -1606.315108 -1615.433442 -1623.730366 -1502.984456 25282 gdb_25283 c1c2n(cn1)CCC2=O 3.22993 1.672610 1.117240 4.5289 74.33 -0.2438 -0.0464 0.1974 1011.8014 0.116463 -416.876297 -416.869546 -416.868602 -416.908019 25.380 -1607.506121 -1616.601863 -1624.898787 -1504.282773 25283 gdb_25284 c1cc([nH]c1)C#CC=O 7.74187 0.668060 0.614990 5.5196 96.39 -0.2223 -0.0658 0.1565 1686.3056 0.101903 -399.571080 -399.563111 -399.562167 -399.604594 28.297 -1564.926497 -1572.370009 -1580.073937 -1469.821233 25284 gdb_25285 c1cc(oc1)C#CC=O 7.95148 0.674720 0.621950 4.5672 91.04 -0.2371 -0.0782 0.1588 1655.2722 0.089110 -419.434742 -419.426987 -419.426042 -419.468196 27.004 -1491.644114 -1498.333360 -1505.443664 -1403.238763 25285 gdb_25286 c1c([nH]cn1)C#CC=O 8.08713 0.665140 0.614590 5.0059 89.04 -0.2399 -0.0765 0.1635 1662.3547 0.090466 -415.627057 -415.619263 -415.618319 -415.660543 26.994 -1451.448397 -1458.112543 -1465.223475 -1362.702937 25286 gdb_25287 c1c(ocn1)C#CC=O 8.31950 0.671500 0.621350 3.0539 83.95 -0.2563 -0.0897 0.1666 1631.9179 0.077728 -435.492190 -435.484592 -435.483648 -435.525607 25.772 -1379.089079 -1384.987664 -1391.505600 -1297.037885 25287 gdb_25288 c1cnc([nH]1)C#CC=O 8.03459 0.678700 0.625840 6.5668 90.31 -0.2387 -0.0790 0.1597 1644.9974 0.090275 -415.623342 -415.615562 -415.614618 -415.656817 27.033 -1449.117201 -1455.790132 -1462.901064 -1360.364838 25288 gdb_25289 c1coc(n1)C#CC=O 8.25181 0.685550 0.632960 4.8255 84.54 -0.2568 -0.0935 0.1633 1614.2577 0.077465 -435.487524 -435.479894 -435.478950 -435.521079 25.876 -1376.161122 -1382.039627 -1388.557563 -1294.196524 25289 gdb_25290 c1c[nH]cc1C#CC=O 7.69246 0.658070 0.606210 6.4017 90.66 -0.2259 -0.0554 0.1705 1703.6513 0.101915 -399.569696 -399.561695 -399.560751 -399.603317 28.405 -1564.058025 -1571.481456 -1579.185384 -1469.019904 25290 gdb_25291 c1c(nc[nH]1)C#CC=O 7.96232 0.668940 0.617100 6.6096 85.63 -0.2379 -0.0637 0.1742 1660.5725 0.090358 -415.625490 -415.617693 -415.616749 -415.659018 27.089 -1450.465091 -1457.127354 -1464.238286 -1361.745986 25291 gdb_25292 c1cocc1C#CC=O 7.88622 0.655090 0.604850 4.1907 83.98 -0.2441 -0.0710 0.1730 1685.5138 0.089164 -419.432622 -419.424809 -419.423865 -419.466255 27.138 -1490.313795 -1496.966645 -1504.077577 -1402.020768 25292 gdb_25293 c1c(nco1)C#CC=O 8.17160 0.665290 0.615210 3.7636 79.23 -0.2578 -0.0794 0.1784 1643.7263 0.077635 -435.490173 -435.482542 -435.481598 -435.523723 25.907 -1377.823394 -1383.701271 -1390.219207 -1295.855658 25293 gdb_25294 c1cc([nH]c1)C(=O)C=O 3.27338 1.325240 0.943330 2.8371 75.80 -0.2364 -0.0919 0.1445 1146.7842 0.101891 -436.749909 -436.742304 -436.741360 -436.782591 27.561 -1540.467452 -1548.138749 -1555.842677 -1444.584076 25294 gdb_25295 c1cc(oc1)C(=O)C=O 4.39236 1.095090 0.876550 5.6000 71.42 -0.2476 -0.1001 0.1474 1208.7255 0.088559 -456.602431 -456.594800 -456.593856 -456.635668 26.712 -1460.194618 -1466.961047 -1474.071979 -1371.397074 25295 gdb_25296 c1c([nH]cn1)C(=O)C=O 3.31089 1.334960 0.951370 2.5930 69.67 -0.2573 -0.1034 0.1539 1119.6990 0.090448 -452.805146 -452.797699 -452.796754 -452.837790 26.310 -1426.524995 -1433.406259 -1440.516563 -1336.995148 25296 gdb_25297 c1c(ocn1)C(=O)C=O 3.31922 1.368360 0.968920 0.8960 65.11 -0.2626 -0.1117 0.1509 1092.3813 0.077214 -472.662481 -472.655021 -472.654077 -472.695821 25.409 -1349.272362 -1355.256915 -1361.774851 -1266.916826 25297 gdb_25298 c1cnc([nH]1)C(=O)C=O 4.54690 1.091670 0.880310 5.4165 71.52 -0.2476 -0.1017 0.1459 1202.2971 0.090110 -452.799239 -452.791706 -452.790762 -452.832151 26.483 -1422.818299 -1429.645597 -1436.756529 -1333.456625 25298 gdb_25299 c1coc(n1)C(=O)C=O 4.60902 1.100610 0.888450 5.3272 66.43 -0.2556 -0.1129 0.1426 1180.9254 0.077004 -472.657229 -472.649760 -472.648816 -472.690344 25.575 -1345.976685 -1351.955590 -1358.473526 -1263.479959 25299 gdb_25300 c1c[nH]cc1C(=O)C=O 3.22408 1.308330 0.930670 4.3047 72.44 -0.2341 -0.0832 0.1509 1157.6514 0.101782 -436.745457 -436.737791 -436.736847 -436.778251 27.810 -1537.673781 -1545.306801 -1553.010729 -1441.860687 25300 gdb_25301 c1c(nc[nH]1)C(=O)C=O 4.50804 1.068040 0.863470 7.6128 68.07 -0.2335 -0.0867 0.1467 1218.7754 0.089976 -452.795899 -452.788273 -452.787329 -452.829126 26.689 -1420.722419 -1427.491359 -1434.602291 -1331.558410 25301 gdb_25302 c1cocc1C(=O)C=O 3.24920 1.313350 0.935300 1.6865 67.18 -0.2526 -0.0988 0.1538 1136.6693 0.089000 -456.608265 -456.600785 -456.599841 -456.640999 26.596 -1463.855505 -1470.716689 -1477.827621 -1374.742325 25302 gdb_25303 c1c(nco1)C(=O)C=O 4.59358 1.058030 0.859960 4.9417 62.81 -0.2493 -0.1042 0.1452 1205.0918 0.077112 -472.658863 -472.651372 -472.650428 -472.692141 25.597 -1347.002034 -1352.967135 -1359.485071 -1264.607593 25303 gdb_25304 c1ccn(c1)C(=O)C=O 3.26256 1.390940 0.975180 0.8979 72.21 -0.2326 -0.1020 0.1306 1116.1701 0.101331 -436.742131 -436.734560 -436.733616 -436.774961 27.406 -1535.586687 -1543.279319 -1550.983247 -1439.796183 25304 gdb_25305 c1cn(cn1)C(=O)C=O 3.28994 1.407060 0.985550 1.5382 66.93 -0.2540 -0.1149 0.1391 1088.3010 0.089857 -452.797474 -452.790057 -452.789113 -452.830238 26.204 -1421.710746 -1428.610835 -1435.721767 -1332.256200 25305 gdb_25306 c1c[nH]c(c1C=O)C=O 2.74960 1.327760 0.895390 2.9433 77.13 -0.2510 -0.0812 0.1698 1190.1383 0.101935 -436.754499 -436.746870 -436.745926 -436.787051 27.553 -1543.347718 -1551.003955 -1558.707883 -1447.382766 25306 gdb_25307 c1coc(c1C=O)C=O 2.74368 1.344820 0.902470 1.7307 72.31 -0.2680 -0.0973 0.1707 1169.8672 0.088767 -456.610162 -456.602600 -456.601656 -456.642805 26.671 -1465.045890 -1471.855617 -1478.966549 -1375.875606 25307 gdb_25308 c1[nH]c(c(n1)C=O)C=O 2.83387 1.332290 0.906240 3.6703 71.92 -0.2622 -0.0930 0.1692 1163.8588 0.090164 -452.805447 -452.797945 -452.797001 -452.838012 26.450 -1426.713875 -1433.560626 -1440.671558 -1337.134455 25308 gdb_25309 c1nc(c(o1)C=O)C=O 2.84230 1.343670 0.912360 1.2178 67.31 -0.2777 -0.1091 0.1685 1145.1193 0.077093 -472.663561 -472.656129 -472.655185 -472.696214 25.563 -1349.950072 -1355.952195 -1362.470131 -1267.163437 25309 gdb_25310 C#Cc1cc[nH]c1C=O 2.32545 1.572640 0.938180 2.5853 83.76 -0.2298 -0.0588 0.1710 1156.7236 0.101486 -399.577985 -399.570234 -399.569290 -399.610373 29.046 -1569.259447 -1576.839756 -1584.543684 -1473.447608 25310 gdb_25311 c1c[nH]c(c1C#N)C=O 2.33560 1.580380 0.942580 5.0457 76.84 -0.2572 -0.0792 0.1780 1129.5210 0.091391 -415.682565 -415.675215 -415.674271 -415.714781 26.755 -1486.280167 -1493.222926 -1500.333858 -1396.737770 25311 gdb_25312 C#Cc1ccoc1C=O 2.31396 1.597240 0.944970 3.9183 79.01 -0.2465 -0.0737 0.1728 1137.2680 0.088447 -419.435160 -419.427529 -419.426585 -419.467565 28.004 -1491.906413 -1498.673470 -1505.784402 -1402.842805 25312 gdb_25313 c1coc(c1C#N)C=O 2.32249 1.606650 0.949680 4.0970 72.30 -0.2747 -0.0954 0.1792 1110.2390 0.078186 -435.537127 -435.529853 -435.528909 -435.569398 25.867 -1407.287451 -1413.389349 -1419.907285 -1324.517132 25313 gdb_25314 C#Cc1c([nH]cn1)C=O 2.39617 1.572220 0.949330 1.0949 78.67 -0.2419 -0.0707 0.1712 1130.0139 0.089942 -415.632241 -415.624669 -415.623725 -415.664576 27.761 -1454.701404 -1461.504857 -1468.615789 -1365.233681 25314 gdb_25315 c1[nH]c(c(n1)C#N)C=O 2.40429 1.580690 0.953690 4.9074 71.64 -0.2745 -0.0924 0.1822 1103.5178 0.079688 -431.734362 -431.727166 -431.726222 -431.766529 25.600 -1370.179079 -1376.329295 -1382.847231 -1286.983308 25315 gdb_25316 C#Cc1c(ocn1)C=O 2.39342 1.589060 0.955000 1.9640 74.16 -0.2604 -0.0862 0.1742 1112.0772 0.076970 -435.491667 -435.484209 -435.483265 -435.524025 26.746 -1378.760892 -1384.747328 -1391.265264 -1296.045166 25316 gdb_25317 c1nc(c(o1)C=O)C#N 2.40266 1.597440 0.959500 2.9192 67.31 -0.2890 -0.1092 0.1798 1085.8556 0.066569 -451.591045 -451.583923 -451.582979 -451.623271 24.720 -1292.517310 -1297.825409 -1303.750349 -1216.096127 25317 gdb_25318 C#Cc1c(cc[nH]1)C=O 2.23790 1.593780 0.930850 5.1611 83.56 -0.2239 -0.0491 0.1748 1163.3890 0.101189 -399.573159 -399.565294 -399.564350 -399.605679 29.325 -1566.231089 -1573.739861 -1581.443789 -1470.502081 25318 gdb_25319 c1c[nH]c(c1C=O)C#N 2.25527 1.596000 0.934600 5.3130 76.53 -0.2543 -0.0709 0.1833 1137.3190 0.091026 -415.675211 -415.667730 -415.666786 -415.707589 27.080 -1481.665466 -1488.526022 -1495.636954 -1392.224725 25319 gdb_25320 C#Cc1c(nc[nH]1)C=O 2.30843 1.593850 0.942860 6.6260 78.74 -0.2413 -0.0595 0.1818 1136.6943 0.089556 -415.625882 -415.618206 -415.617262 -415.658333 28.065 -1450.711074 -1457.449266 -1464.560198 -1361.316142 25320 gdb_25321 c1[nH]c(c(n1)C=O)C#N 2.32565 1.596070 0.946500 5.5103 71.88 -0.2644 -0.0823 0.1821 1111.0215 0.079299 -431.726168 -431.718855 -431.717911 -431.758490 25.902 -1365.037270 -1371.114068 -1377.632004 -1281.938764 25321 gdb_25322 C#Cc1c(cco1)C=O 2.28283 1.595890 0.939260 2.6488 79.21 -0.2388 -0.0684 0.1704 1141.2508 0.088387 -419.435483 -419.427823 -419.426879 -419.467942 28.052 -1492.109098 -1498.857957 -1505.968889 -1403.079376 25322 gdb_25323 c1coc(c1C=O)C#N 2.29911 1.598950 0.943070 3.6825 71.99 -0.2712 -0.0918 0.1794 1115.7473 0.078100 -435.534643 -435.527337 -435.526393 -435.566974 25.929 -1405.728719 -1411.810536 -1418.328472 -1322.996050 25323 gdb_25324 C#Cc1c(nco1)C=O 2.36618 1.586950 0.949880 4.3664 74.57 -0.2577 -0.0791 0.1787 1116.4697 0.076826 -435.490231 -435.482744 -435.481800 -435.522631 26.839 -1377.859789 -1383.828027 -1390.345963 -1295.170418 25324 gdb_25325 c1nc(c(o1)C#N)C=O 2.38330 1.589080 0.953400 3.0425 67.50 -0.2810 -0.1036 0.1774 1091.4877 0.066428 -451.587395 -451.580239 -451.579295 -451.619683 24.807 -1290.226902 -1295.513666 -1301.438606 -1213.844624 25325 gdb_25326 c1cn2c(c1C=O)CC2 3.78986 1.248890 0.950700 5.9802 81.35 -0.2221 -0.0228 0.1993 1179.1160 0.126062 -400.768152 -400.760677 -400.759733 -400.800629 27.688 -1688.248331 -1697.778938 -1706.668858 -1579.121378 25326 gdb_25327 c1nc(c2n1CC2)C=O 3.92985 1.256430 0.963720 7.6093 77.14 -0.2360 -0.0316 0.2044 1152.9021 0.114576 -416.819948 -416.812713 -416.811768 -416.852095 26.472 -1572.146616 -1580.938644 -1589.234941 -1469.189959 25327 gdb_25328 N=C1C=C(NC=N1)C=O 4.04726 1.185420 0.916870 2.6822 78.48 -0.2286 -0.0904 0.1382 1172.3647 0.103352 -432.918125 -432.910836 -432.909892 -432.950212 27.099 -1485.149396 -1493.018359 -1500.722286 -1388.532462 25328 gdb_25329 N=C1C=C(OC=N1)C=O 4.12065 1.187940 0.922110 0.4061 73.27 -0.2597 -0.0953 0.1644 1155.6916 0.090303 -452.777925 -452.770727 -452.769783 -452.810092 26.114 -1409.443572 -1416.481086 -1423.592018 -1319.614404 25329 gdb_25330 N=C1C=CNC(C=O)=N1 3.06726 1.362030 0.943200 6.4782 76.04 -0.2222 -0.0910 0.1312 1148.9430 0.102384 -432.902323 -432.894739 -432.893795 -432.934852 27.830 -1475.233498 -1482.917346 -1490.621274 -1378.893924 25330 gdb_25331 N=C1C=COC(C=O)=N1 3.84758 1.247560 0.942090 1.2272 71.33 -0.2532 -0.0993 0.1539 1137.6185 0.090111 -452.774604 -452.767342 -452.766398 -452.806864 26.320 -1407.359615 -1414.356968 -1421.467900 -1317.588805 25331 gdb_25332 N=C1N=COC(C=O)=N1 4.09220 1.248330 0.956540 2.2512 66.98 -0.2780 -0.1096 0.1684 1108.5269 0.078226 -468.828984 -468.821808 -468.820863 -468.861490 25.300 -1292.879383 -1299.041521 -1305.558830 -1209.640314 25332 gdb_25333 c1c[nH]c(cc1=O)C=O 3.87393 1.172900 0.900310 3.5452 75.72 -0.2314 -0.0885 0.1429 1184.9805 0.102825 -436.758594 -436.751371 -436.750426 -436.790500 27.166 -1545.917367 -1553.828373 -1561.531674 -1449.547045 25333 gdb_25334 c1coc(cc1=O)C=O 3.93707 1.176990 0.906110 1.2688 70.79 -0.2524 -0.0955 0.1569 1167.5622 0.089616 -456.613289 -456.606096 -456.605152 -456.645371 26.288 -1467.008110 -1474.049389 -1481.160321 -1377.485794 25334 gdb_25335 c1c(ocnc1=O)C=O 4.14995 1.183010 0.920580 2.0962 65.93 -0.2693 -0.1083 0.1610 1136.2177 0.077731 -472.670311 -472.663182 -472.662238 -472.702569 25.330 -1354.185757 -1360.378016 -1366.895952 -1271.151256 25335 gdb_25336 c1coc(nc1=O)C=O 3.17563 1.359680 0.952050 6.0632 64.75 -0.2636 -0.1069 0.1567 1109.8567 0.077291 -472.664154 -472.656911 -472.655966 -472.696633 25.628 -1350.322184 -1356.442907 -1362.960216 -1267.426363 25336 gdb_25337 c1nc(=O)nc(o1)C=O 3.35169 1.355090 0.964960 5.8264 59.69 -0.2802 -0.1217 0.1585 1081.3925 0.065199 -488.719003 -488.711688 -488.710744 -488.754023 24.704 -1236.136254 -1241.322616 -1247.247556 -1161.212307 25337 gdb_25338 N=C1NC=NC(C=O)=C1 3.16937 1.310780 0.927280 5.4439 76.00 -0.2326 -0.0851 0.1476 1163.4024 0.103044 -432.916303 -432.908986 -432.908042 -432.948398 27.223 -1484.006074 -1491.857467 -1499.561395 -1387.394161 25338 gdb_25339 N=C1NC=NC(C=O)=N1 3.22757 1.370550 0.962030 4.7042 69.90 -0.2491 -0.1017 0.1474 1115.2092 0.091274 -448.969200 -448.961903 -448.960958 -449.001668 26.184 -1368.595246 -1375.570009 -1382.680313 -1278.594768 25339 gdb_25340 N=C1OC=CC(C=O)=C1 3.89722 1.160230 0.894060 1.5523 78.07 -0.2318 -0.0925 0.1393 1197.5065 0.101645 -436.728833 -436.721479 -436.720535 -436.761003 27.360 -1527.242072 -1535.070874 -1542.774802 -1431.037412 25340 gdb_25341 N=C1OC=CC(C=O)=N1 3.20515 1.342480 0.946180 6.2635 72.08 -0.2482 -0.1116 0.1365 1132.0340 0.088919 -452.765966 -452.758462 -452.757518 -452.798960 26.811 -1401.939192 -1408.784688 -1415.895620 -1312.628974 25341 gdb_25342 N=C1OC=NC(C=O)=C1 3.30082 1.300610 0.932990 3.3449 71.96 -0.2547 -0.1023 0.1524 1142.3084 0.089858 -452.784864 -452.777604 -452.776660 -452.817049 26.394 -1413.797857 -1420.796465 -1427.907397 -1323.979984 25342 gdb_25343 N=C1OC=NC(C=O)=N1 3.32279 1.361550 0.965800 5.1084 66.47 -0.2771 -0.1192 0.1579 1098.8082 0.077495 -468.828022 -468.820696 -468.819752 -468.860780 25.691 -1292.275719 -1298.343731 -1304.861667 -1209.194783 25343 gdb_25344 c1c[nH]c(=O)cc1C=O 3.83446 1.153360 0.886660 2.5755 75.00 -0.2325 -0.0864 0.1461 1199.1913 0.102749 -436.768754 -436.761517 -436.760573 -436.800750 27.101 -1552.292859 -1560.195079 -1567.899007 -1455.979012 25344 gdb_25345 c1c(nc[nH]c1=O)C=O 3.22727 1.302880 0.928170 4.3224 69.29 -0.2596 -0.0954 0.1642 1141.7175 0.091038 -452.822572 -452.815455 -452.814511 -452.854570 26.026 -1437.459967 -1444.548308 -1451.659240 -1347.524749 25345 gdb_25346 c1coc(=O)cc1C=O 3.93211 1.156690 0.893770 1.6792 70.90 -0.2547 -0.1049 0.1498 1176.7785 0.089426 -456.630495 -456.623290 -456.622346 -456.662593 26.397 -1477.805030 -1484.838779 -1491.949711 -1388.292754 25346 gdb_25347 c1c(ncoc1=O)C=O 3.31730 1.301050 0.934530 2.7871 65.21 -0.2818 -0.1152 0.1667 1121.0558 0.077623 -472.686216 -472.679092 -472.678148 -472.718343 25.475 -1364.166288 -1370.361684 -1376.879620 -1281.049583 25347 gdb_25348 c1c[nH]c(=O)nc1C=O 3.81306 1.217930 0.923090 4.6715 69.66 -0.2520 -0.1005 0.1515 1147.6377 0.090831 -452.818142 -452.810982 -452.810038 -452.850246 26.166 -1434.680102 -1441.741461 -1448.852393 -1344.811400 25348 gdb_25349 c1[nH]c(=O)nc(n1)C=O 3.98414 1.232500 0.941310 4.1241 64.32 -0.2691 -0.1071 0.1619 1116.2511 0.079030 -468.870540 -468.863447 -468.862503 -468.902808 25.125 -1318.956147 -1325.170369 -1331.688305 -1235.567731 25349 gdb_25350 c1coc(=O)nc1C=O 3.89935 1.220860 0.929760 3.4503 65.61 -0.2774 -0.1205 0.1569 1126.7279 0.077289 -472.679090 -472.671896 -472.670952 -472.711487 25.631 -1359.694659 -1365.846130 -1372.364066 -1276.747382 25350 gdb_25351 c1nc(nc(=O)o1)C=O 4.07692 1.236120 0.948530 1.8497 60.43 -0.2860 -0.1290 0.1571 1095.4401 0.065525 -488.733320 -488.726191 -488.725247 -488.765837 24.649 -1245.120301 -1250.423379 -1256.348319 -1168.625698 25351 gdb_25352 C#Cc1cc([nH]c1)C=O 6.98642 0.870280 0.773880 1.7789 85.77 -0.2262 -0.0534 0.1728 1366.2885 0.101412 -399.577595 -399.569808 -399.568864 -399.610003 29.079 -1569.014718 -1576.572437 -1584.276365 -1473.215429 25352 gdb_25353 c1c(c[nH]c1C=O)C#N 6.98937 0.871940 0.775230 2.6704 78.29 -0.2567 -0.0703 0.1865 1334.5347 0.091343 -415.683299 -415.675926 -415.674982 -415.715520 26.752 -1486.740758 -1493.669085 -1500.780017 -1397.201499 25353 gdb_25354 C#Cc1cc(oc1)C=O 7.16060 0.871820 0.777190 3.4682 80.55 -0.2445 -0.0669 0.1776 1349.8970 0.088382 -419.434539 -419.426872 -419.425928 -419.466988 28.029 -1491.516729 -1498.261196 -1505.372128 -1402.480732 25354 gdb_25355 c1c(coc1C=O)C#N 7.17629 0.873040 0.778350 0.8113 73.45 -0.2753 -0.0846 0.1907 1318.8503 0.078181 -435.537699 -435.530411 -435.529466 -435.569979 25.837 -1407.646387 -1413.739499 -1420.256807 -1324.881715 25355 gdb_25356 C#Cc1c[nH]c(n1)C=O 4.53006 0.997350 0.817390 5.8777 81.72 -0.2370 -0.0660 0.1710 1293.2489 0.089149 -415.621335 -415.613653 -415.612709 -415.653776 28.194 -1447.857791 -1454.592217 -1461.703149 -1358.456584 25356 gdb_25357 c1c(nc([nH]1)C=O)C#N 4.55001 0.998590 0.818870 7.6569 73.98 -0.2708 -0.0837 0.1871 1263.9066 0.078959 -431.724684 -431.717383 -431.716439 -431.756958 25.986 -1364.106047 -1370.190374 -1376.708310 -1280.977420 25357 gdb_25358 C#Cc1coc(n1)C=O 6.93147 0.913350 0.807010 2.9465 75.95 -0.2546 -0.0840 0.1706 1294.6579 0.076669 -435.489302 -435.481797 -435.480852 -435.521659 26.949 -1377.276833 -1383.233776 -1389.751085 -1294.560480 25358 gdb_25359 c1c(nc(o1)C=O)C#N 6.96080 0.913790 0.807750 2.0089 68.73 -0.2910 -0.1024 0.1886 1265.4556 0.066367 -451.590349 -451.583206 -451.582262 -451.622539 24.835 -1292.080564 -1297.375485 -1303.300425 -1215.636790 25359 gdb_25360 c1c(c[nH]c1C=O)C=O 6.96046 0.851220 0.758460 1.0342 78.29 -0.2493 -0.0622 0.1871 1376.1888 0.101955 -436.757465 -436.749835 -436.748890 -436.790032 27.452 -1545.208910 -1552.864519 -1560.567820 -1449.253371 25360 gdb_25361 c1c(coc1C=O)C=O 7.15878 0.851670 0.761120 2.4796 73.04 -0.2666 -0.0768 0.1898 1361.3125 0.088713 -456.611729 -456.604134 -456.603190 -456.644440 26.619 -1466.029196 -1472.818216 -1479.929148 -1376.901583 25361 gdb_25362 c1c(nc([nH]1)C=O)C=O 3.64204 1.065470 0.824320 8.0482 73.68 -0.2564 -0.0777 0.1787 1272.6399 0.089479 -452.797050 -452.789476 -452.788531 -452.829734 26.767 -1421.444682 -1428.246252 -1435.356556 -1331.939936 25362 gdb_25363 c1c(nc(o1)C=O)C=O 5.43644 0.946720 0.806310 2.9842 68.23 -0.2721 -0.0935 0.1786 1282.8951 0.076962 -472.664437 -472.657014 -472.656070 -472.697075 25.611 -1350.499769 -1356.507541 -1363.025477 -1267.703722 25363 gdb_25364 c1c(cn2c1CC2)C=O 5.72394 1.030860 0.883340 5.4947 82.24 -0.2183 -0.0262 0.1921 1258.5618 0.126086 -400.768327 -400.760915 -400.759970 -400.800497 27.658 -1688.358145 -1697.928285 -1706.817577 -1579.038547 25364 gdb_25365 c1c(nc2n1CC2)C=O 5.88208 1.056350 0.905860 7.3954 77.91 -0.2365 -0.0340 0.2025 1220.7204 0.114382 -416.821547 -416.814285 -416.813341 -416.853719 26.571 -1573.150003 -1581.925089 -1590.222013 -1470.209034 25365 gdb_25366 C#Cc1ccc([nH]1)C=O 6.03789 0.896890 0.780890 3.7737 89.78 -0.2241 -0.0595 0.1646 1354.5886 0.100995 -399.573717 -399.565837 -399.564893 -399.606244 29.286 -1566.581239 -1574.080599 -1581.784527 -1470.856623 25366 gdb_25367 c1cc([nH]c1C=O)C#N 6.05752 0.897920 0.782000 0.8325 81.26 -0.2541 -0.0800 0.1740 1324.4523 0.090801 -415.675917 -415.668418 -415.667474 -415.708284 27.084 -1482.108487 -1488.957748 -1496.068680 -1392.660844 25367 gdb_25368 C#Cc1ccc(o1)C=O 3.98462 1.074130 0.846060 4.0054 84.75 -0.2384 -0.0742 0.1642 1257.7390 0.088291 -419.436021 -419.428402 -419.427458 -419.468469 27.925 -1492.446698 -1499.221285 -1506.332217 -1403.410073 25368 gdb_25369 c1cc(oc1C=O)C#N 4.01199 1.074870 0.847750 5.3088 76.23 -0.2709 -0.0961 0.1748 1229.7276 0.077986 -435.535399 -435.528133 -435.527189 -435.567692 25.835 -1406.203116 -1412.310033 -1418.827969 -1323.446601 25369 gdb_25370 C#Cc1[nH]c(cn1)C=O 6.49838 0.902690 0.792590 4.4679 83.57 -0.2414 -0.0701 0.1712 1323.7205 0.089433 -415.626133 -415.618425 -415.617481 -415.658610 28.004 -1450.868579 -1457.586690 -1464.697622 -1361.489962 25370 gdb_25371 C#Cc1ncc(o1)C=O 4.25007 1.071620 0.855830 1.9403 78.67 -0.2600 -0.0864 0.1736 1230.6759 0.076844 -435.490254 -435.482806 -435.481861 -435.522643 26.667 -1377.874222 -1383.866933 -1390.384241 -1295.177948 25371 gdb_25372 c1c(oc(n1)C#N)C=O 4.26090 1.074180 0.857900 4.0912 70.80 -0.2883 -0.1100 0.1784 1202.9770 0.066345 -451.586383 -451.579259 -451.578315 -451.618613 24.739 -1289.591863 -1294.898707 -1300.823647 -1213.173190 25372 gdb_25373 C#Cc1cnc([nH]1)C=O 6.49944 0.900190 0.790680 5.5120 84.80 -0.2394 -0.0723 0.1670 1327.1187 0.089331 -415.624170 -415.616472 -415.615528 -415.656628 28.066 -1449.636779 -1456.361165 -1463.472097 -1360.246239 25373 gdb_25374 C#Cc1cnc(o1)C=O 6.32402 0.932260 0.812490 4.4240 80.34 -0.2539 -0.0899 0.1640 1286.0184 0.076594 -435.489030 -435.481511 -435.480567 -435.521423 26.888 -1377.106151 -1383.054309 -1389.572245 -1294.412388 25374 gdb_25375 c1c(oc(n1)C=O)C#N 6.34999 0.932280 0.812930 0.0961 71.69 -0.2895 -0.1117 0.1778 1258.1343 0.066224 -451.586993 -451.579815 -451.578871 -451.619252 24.838 -1289.974644 -1295.247602 -1301.172542 -1213.574168 25375 gdb_25376 c1cc([nH]c1C=O)C=O 6.55792 0.854770 0.756210 2.4817 82.08 -0.2500 -0.0844 0.1655 1378.6633 0.101331 -436.751288 -436.743548 -436.742604 -436.783940 27.804 -1541.332786 -1548.919370 -1556.623298 -1445.430586 25376 gdb_25377 c1cc(oc1C=O)C=O 3.28957 1.169970 0.863030 5.8195 75.60 -0.2673 -0.0980 0.1693 1226.9264 0.088635 -456.611775 -456.604261 -456.603317 -456.644436 26.554 -1466.058062 -1472.897910 -1480.008842 -1376.899073 25377 gdb_25378 c1c(oc(n1)C=O)C=O 4.93194 0.984920 0.820970 2.2348 70.59 -0.2810 -0.1114 0.1696 1263.1181 0.076966 -472.664370 -472.656949 -472.656004 -472.697012 25.534 -1350.457726 -1356.466753 -1362.984061 -1267.664189 25378 gdb_25379 c1cc(n2c1CC2)C=O 3.68290 1.292530 0.968530 5.2950 82.99 -0.2201 -0.0361 0.1840 1160.8515 0.126048 -400.768993 -400.761537 -400.760593 -400.801429 27.584 -1688.776066 -1698.318596 -1707.208516 -1579.623386 25379 gdb_25380 c1c(n2c(n1)CC2)C=O 3.86896 1.281710 0.974730 5.5187 77.11 -0.2383 -0.0486 0.1897 1140.1542 0.114539 -416.823772 -416.816444 -416.815500 -416.856230 26.460 -1574.546210 -1583.279881 -1591.576805 -1471.784709 25380 gdb_25381 c1c2n(c(n1)C=O)CC2 3.81372 1.300680 0.982010 6.8928 78.71 -0.2365 -0.0507 0.1858 1134.4761 0.114494 -416.818351 -416.811125 -416.810181 -416.850446 26.440 -1571.144484 -1579.942160 -1588.239084 -1468.155197 25381 gdb_25382 N=C1NC(C=O)=CN=C1 3.01692 1.402150 0.957250 2.1997 79.32 -0.2243 -0.0999 0.1244 1132.1175 0.103051 -432.910612 -432.903344 -432.902399 -432.942656 27.150 -1480.434921 -1488.317061 -1496.020362 -1383.791004 25382 gdb_25383 N=C1NC(C=O)=NC=C1 3.01218 1.422450 0.966180 2.5864 76.83 -0.2298 -0.0982 0.1316 1125.9200 0.103497 -432.922546 -432.915359 -432.914415 -432.954480 26.878 -1487.923613 -1495.856582 -1503.560510 -1391.210671 25383 gdb_25384 N=C1NC(C=O)=NC=N1 4.00318 1.215380 0.932320 1.4890 70.35 -0.2491 -0.1142 0.1349 1143.5204 0.091096 -448.965549 -448.958249 -448.957305 -448.997950 26.220 -1366.304211 -1373.277091 -1380.388023 -1276.261690 25384 gdb_25385 N=C1OC(C=O)=CC=C1 2.99577 1.410410 0.958940 4.2724 79.55 -0.2331 -0.0944 0.1387 1135.7480 0.101569 -436.727389 -436.720031 -436.719086 -436.759619 27.325 -1526.335949 -1534.162241 -1541.865542 -1430.168940 25385 gdb_25386 N=C1OC(C=O)=CC=N1 3.18008 1.400410 0.972260 5.4437 73.41 -0.2512 -0.1143 0.1369 1107.9496 0.089585 -452.771843 -452.764490 -452.763545 -452.804601 26.378 -1405.627063 -1412.567312 -1419.677617 -1316.168752 25386 gdb_25387 N=C1OC(C=O)=CN=C1 3.07825 1.414850 0.969320 1.9595 74.57 -0.2529 -0.1084 0.1445 1108.8002 0.089657 -452.768721 -452.761438 -452.760494 -452.801001 26.423 -1403.667980 -1410.652155 -1417.763087 -1313.909720 25387 gdb_25388 N=C1OC(C=O)=NC=C1 3.07039 1.435660 0.978250 2.4220 73.05 -0.2537 -0.1062 0.1475 1102.9936 0.089790 -452.781599 -452.774325 -452.773381 -452.813855 26.413 -1411.749040 -1418.738863 -1425.849795 -1321.975720 25388 gdb_25389 N=C1OC(C=O)=NC=N1 3.98644 1.253350 0.953550 0.8365 66.07 -0.2754 -0.1248 0.1506 1111.4625 0.077834 -468.828491 -468.821199 -468.820254 -468.861177 25.497 -1292.570021 -1298.659368 -1305.176677 -1209.443904 25389 gdb_25390 c1cc([nH]c(=O)c1)C=O 2.95308 1.393830 0.946900 4.6684 77.49 -0.2355 -0.0946 0.1409 1139.4733 0.102861 -436.772972 -436.765819 -436.764875 -436.804851 26.902 -1554.939692 -1562.894623 -1570.598551 -1458.552427 25390 gdb_25391 c1cc(oc(=O)c1)C=O 3.02061 1.405390 0.959130 6.0123 73.33 -0.2576 -0.1035 0.1541 1118.3294 0.089336 -456.628880 -456.621667 -456.620723 -456.661030 26.373 -1476.791603 -1483.820332 -1490.931264 -1387.311957 25391 gdb_25392 c1cnc(=O)[nH]c1C=O 3.11886 1.386490 0.959810 5.4881 71.33 -0.2558 -0.1143 0.1415 1110.3101 0.090875 -452.818680 -452.811573 -452.810629 -452.850751 25.976 -1435.017702 -1442.112318 -1449.223250 -1345.128292 25392 gdb_25393 c1cnc(=O)oc1C=O 3.18693 1.396360 0.970940 6.0950 67.53 -0.2821 -0.1238 0.1583 1090.6675 0.077164 -472.674512 -472.667284 -472.666340 -472.707101 25.562 -1356.821923 -1362.952058 -1369.469994 -1273.995127 25393 gdb_25394 c1c([nH]c(=O)cn1)C=O 3.02948 1.400490 0.957740 2.9854 72.98 -0.2515 -0.1078 0.1437 1111.9930 0.090901 -452.813076 -452.806009 -452.805065 -452.844951 26.036 -1431.501141 -1438.620858 -1445.731790 -1341.488740 25394 gdb_25395 c1c(oc(=O)cn1)C=O 3.74011 1.244920 0.934020 0.6803 68.61 -0.2726 -0.1202 0.1524 1124.3857 0.077250 -472.669380 -472.662217 -472.661273 -472.701506 25.612 -1353.601546 -1359.772470 -1366.290406 -1270.484214 25395 gdb_25396 c1cnc([nH]c1=O)C=O 3.80784 1.207020 0.916500 0.5505 71.07 -0.2592 -0.1041 0.1551 1155.4288 0.090590 -452.814725 -452.807528 -452.806584 -452.846859 26.172 -1432.535904 -1439.574044 -1446.684976 -1342.686027 25396 gdb_25397 c1cnc(oc1=O)C=O 3.79042 1.245210 0.937290 1.7986 66.80 -0.2808 -0.1146 0.1663 1123.5641 0.077328 -472.680487 -472.673282 -472.672337 -472.712760 25.611 -1360.571289 -1366.715857 -1373.233165 -1277.546201 25397 gdb_25398 c1nc([nH]c(=O)n1)C=O 3.21655 1.407760 0.979200 3.5592 64.45 -0.2795 -0.1248 0.1547 1077.6515 0.079299 -468.875432 -468.868450 -468.867505 -468.907455 24.926 -1322.025921 -1328.309796 -1334.827105 -1238.483765 25398 gdb_25399 c1nc(oc(=O)n1)C=O 4.02323 1.244180 0.950300 1.2802 60.73 -0.2953 -0.1341 0.1612 1094.7414 0.065295 -488.730393 -488.723181 -488.722237 -488.763032 24.792 -1243.283582 -1248.534577 -1254.459517 -1166.865536 25399 gdb_25400 N=C1NC=CN=C1C=O 2.78292 1.572070 1.004580 7.1181 77.84 -0.2227 -0.0888 0.1339 1088.3010 0.102436 -432.897165 -432.889673 -432.888729 -432.929712 27.602 -1471.996807 -1479.738386 -1487.442314 -1375.668528 25400 gdb_25401 N=C1NC=NC=C1C=O 2.72937 1.572120 0.997540 5.8609 75.11 -0.2348 -0.0808 0.1541 1090.0467 0.103373 -432.916973 -432.909634 -432.908690 -432.949096 27.116 -1484.426505 -1492.264093 -1499.968021 -1387.832162 25401 gdb_25402 N=C1OC=CC=C1C=O 2.79893 1.536320 0.991880 4.5829 76.66 -0.2308 -0.0863 0.1444 1097.7286 0.101788 -436.729535 -436.722154 -436.721210 -436.761769 27.358 -1527.682583 -1535.494443 -1543.198371 -1431.518084 25402 gdb_25403 N=C1OC=CN=C1C=O 2.86659 1.563900 1.011870 4.8814 72.86 -0.2470 -0.1057 0.1413 1067.4772 0.089334 -452.762764 -452.755335 -452.754391 -452.795523 26.672 -1399.929908 -1406.822467 -1413.933399 -1310.472225 25403 gdb_25404 N=C1OC=NC=C1C=O 2.80992 1.563650 1.004610 3.5929 70.59 -0.2558 -0.0967 0.1591 1069.5539 0.090107 -452.784877 -452.777565 -452.776620 -452.817144 26.378 -1413.806015 -1420.771992 -1427.882297 -1324.039597 25404 gdb_25405 c1cc(c(=O)[nH]c1)C=O 3.14345 1.482970 1.007610 6.9515 76.34 -0.2347 -0.0757 0.1590 1084.5833 0.102717 -436.766157 -436.758913 -436.757969 -436.798218 27.008 -1550.663218 -1558.561046 -1566.264974 -1454.390159 25405 gdb_25406 c1cc(c(=O)oc1)C=O 3.20277 1.491980 1.017830 6.6486 72.08 -0.2535 -0.0925 0.1610 1062.9329 0.089254 -456.628123 -456.620881 -456.619937 -456.660314 26.473 -1476.316579 -1483.327110 -1490.438041 -1386.862661 25406 gdb_25407 c1c(c(=O)[nH]cn1)C=O 3.17665 1.500390 1.019060 5.0460 70.25 -0.2477 -0.0858 0.1619 1056.3634 0.091154 -452.819854 -452.812721 -452.811777 -452.851898 25.910 -1435.754397 -1442.832699 -1449.943631 -1345.848045 25407 gdb_25408 c1c(c(=O)ocn1)C=O 3.23863 1.508080 1.028950 4.4014 66.04 -0.2644 -0.1036 0.1608 1035.4185 0.077663 -472.683564 -472.676404 -472.675459 -472.715750 25.486 -1362.502134 -1368.674940 -1375.192249 -1279.422453 25408 gdb_25409 c1cnc(c(=O)[nH]1)C=O 2.80829 1.573600 1.008500 6.2858 72.45 -0.2423 -0.0995 0.1428 1068.3583 0.090596 -452.804755 -452.797545 -452.796601 -452.836904 26.279 -1426.279639 -1433.309622 -1440.420554 -1336.439175 25409 gdb_25410 c1coc(=O)c(n1)C=O 2.88506 1.569740 1.016610 4.2492 68.01 -0.2601 -0.1190 0.1411 1047.9845 0.077178 -472.664475 -472.657272 -472.656328 -472.696813 25.660 -1350.523615 -1356.669438 -1363.187374 -1267.539315 25410 gdb_25411 N=C1NC=C(C=O)N=C1 5.23636 1.051820 0.875880 4.1714 81.31 -0.2302 -0.0696 0.1606 1223.9133 0.103093 -432.908721 -432.901452 -432.900507 -432.940769 27.138 -1479.248301 -1487.129814 -1494.833115 -1382.606895 25411 gdb_25412 N=C1OC=C(C=O)C=C1 5.14858 1.043960 0.867970 2.2724 78.89 -0.2364 -0.0701 0.1663 1230.9536 0.101866 -436.732236 -436.724915 -436.723971 -436.764343 27.284 -1529.377485 -1537.226995 -1544.930923 -1433.133292 25412 gdb_25413 N=C1OC=C(C=O)C=N1 5.21386 1.070170 0.887920 4.2016 74.23 -0.2584 -0.0884 0.1700 1193.9499 0.089691 -452.778026 -452.770725 -452.769781 -452.810440 26.482 -1409.506951 -1416.479831 -1423.590763 -1319.832777 25413 gdb_25414 N=C1OC=C(C=O)N=C1 5.13439 1.081610 0.893400 1.5105 74.11 -0.2514 -0.0908 0.1606 1189.4131 0.089712 -452.773121 -452.765870 -452.764926 -452.805276 26.481 -1406.429019 -1413.433275 -1420.544207 -1316.592321 25414 gdb_25415 c1cc(=O)[nH]cc1C=O 5.14155 1.026220 0.855480 3.0762 77.68 -0.2395 -0.0609 0.1786 1237.0950 0.103064 -436.774451 -436.767282 -436.766338 -436.806330 26.899 -1555.867777 -1563.812669 -1571.516597 -1459.480512 25415 gdb_25416 c1c(ncc(=O)[nH]1)C=O 5.27254 1.049160 0.875040 4.7605 73.91 -0.2540 -0.0782 0.1759 1202.0622 0.090733 -452.809208 -452.802094 -452.801150 -452.841156 26.164 -1429.073936 -1436.164161 -1443.275093 -1339.107344 25416 gdb_25417 c1c(cnc(=O)[nH]1)C=O 5.21516 1.054900 0.877420 5.2674 72.69 -0.2615 -0.0786 0.1829 1197.5958 0.091089 -452.821603 -452.814486 -452.813542 -452.853640 25.974 -1436.851910 -1443.940252 -1451.051184 -1346.941166 25417 gdb_25418 c1cc(=O)occ1C=O 5.19649 1.040230 0.866730 1.4917 72.30 -0.2599 -0.0785 0.1814 1210.1329 0.089626 -456.635060 -456.627885 -456.626941 -456.667070 26.351 -1480.669609 -1487.722183 -1494.833115 -1391.102112 25418 gdb_25419 c1c(=O)occ(n1)C=O 5.33150 1.063980 0.886970 2.4104 68.44 -0.2703 -0.1016 0.1687 1174.9450 0.077375 -472.668431 -472.661325 -472.660381 -472.700534 25.541 -1353.006040 -1359.212732 -1365.730668 -1269.874276 25419 gdb_25420 c1c(coc(=O)n1)C=O 5.25877 1.067570 0.887410 3.6759 67.55 -0.2799 -0.0985 0.1814 1173.0284 0.077423 -472.681702 -472.674510 -472.673566 -472.714055 25.628 -1361.333712 -1367.486438 -1374.004374 -1278.358825 25420 gdb_25421 C#Cc1cc(c[nH]1)C=O 6.93677 0.860170 0.765270 3.8683 85.04 -0.2213 -0.0377 0.1836 1378.5467 0.101136 -399.573024 -399.565121 -399.564177 -399.605585 29.305 -1566.146375 -1573.631302 -1581.335230 -1470.443095 25421 gdb_25422 c1c(c[nH]c1C#N)C=O 6.91056 0.862070 0.766460 1.7138 77.71 -0.2525 -0.0545 0.1980 1347.5426 0.091026 -415.676262 -415.668764 -415.667820 -415.708650 27.017 -1482.324978 -1489.174866 -1496.285798 -1392.890512 25422 gdb_25423 C#Cc1[nH]cc(n1)C=O 4.61383 0.997640 0.820270 6.7628 80.37 -0.2417 -0.0437 0.1979 1288.7652 0.089341 -415.623514 -415.615842 -415.614897 -415.655991 28.085 -1449.225133 -1455.965835 -1463.076139 -1359.846516 25423 gdb_25424 c1c(nc([nH]1)C#N)C=O 4.60721 1.000890 0.822260 6.9483 73.31 -0.2636 -0.0636 0.1999 1259.4300 0.079018 -431.723627 -431.716314 -431.715370 -431.755943 25.981 -1363.442770 -1369.519567 -1376.037503 -1280.340498 25424 gdb_25425 C#Cc1cc(co1)C=O 7.24826 0.865960 0.773550 2.7151 80.18 -0.2358 -0.0575 0.1783 1354.1640 0.088224 -419.433734 -419.425989 -419.425045 -419.466284 28.134 -1491.011585 -1497.707106 -1504.818038 -1402.038966 25425 gdb_25426 c1c(coc1C#N)C=O 7.21991 0.867530 0.774470 1.7941 72.89 -0.2696 -0.0761 0.1935 1324.3147 0.078018 -435.534286 -435.526926 -435.525981 -435.566665 25.935 -1405.504698 -1411.552630 -1418.069939 -1322.802150 25426 gdb_25427 C#Cc1nc(co1)C=O 4.80798 1.000080 0.827880 4.2800 75.52 -0.2596 -0.0607 0.1989 1265.9653 0.076594 -435.486722 -435.479220 -435.478275 -435.519156 26.899 -1375.657860 -1381.616686 -1388.133994 -1292.989825 25427 gdb_25428 c1c(nc(o1)C#N)C=O 4.78791 1.003960 0.829930 5.1613 68.56 -0.2794 -0.0829 0.1965 1237.3039 0.066156 -451.583619 -451.576453 -451.575509 -451.615897 24.907 -1287.857428 -1293.137917 -1299.062857 -1211.468875 25428 gdb_25429 C#Cc1c[nH]cc1C=O 2.16865 1.615270 0.925750 4.6760 80.44 -0.2261 -0.0389 0.1872 1167.8910 0.101248 -399.571358 -399.563484 -399.562540 -399.603878 29.399 -1565.100945 -1572.604070 -1580.307998 -1469.371937 25429 gdb_25430 c1c(c(c[nH]1)C#N)C=O 2.19242 1.611630 0.928840 6.6520 74.01 -0.2554 -0.0568 0.1986 1142.1458 0.091177 -415.676792 -415.669326 -415.668382 -415.709158 27.060 -1482.657557 -1489.527526 -1496.638458 -1393.209287 25430 gdb_25431 C#Cc1cocc1C=O 2.17905 1.609580 0.925760 2.8021 74.74 -0.2439 -0.0570 0.1869 1152.9005 0.088435 -419.432359 -419.424642 -419.423698 -419.464909 28.183 -1490.148760 -1496.861851 -1503.972783 -1401.176141 25431 gdb_25432 c1c(c(co1)C#N)C=O 2.20560 1.603270 0.928400 3.7172 68.67 -0.2734 -0.0744 0.1990 1127.8922 0.078236 -435.535320 -435.527981 -435.527036 -435.567723 25.969 -1406.153543 -1412.214652 -1418.731961 -1323.466054 25432 gdb_25433 c1c(c(c[nH]1)C=O)C=O 2.61982 1.328380 0.881440 4.2783 73.90 -0.2465 -0.0601 0.1864 1204.9300 0.101800 -436.748500 -436.740752 -436.739808 -436.781225 27.788 -1539.583291 -1547.164855 -1554.868783 -1443.726899 25433 gdb_25434 c1c(c(co1)C=O)C=O 2.64190 1.322050 0.881120 1.3666 68.18 -0.2650 -0.0735 0.1915 1191.2597 0.088758 -456.607245 -456.599571 -456.598627 -456.640112 26.787 -1463.215446 -1469.954893 -1477.065825 -1374.185724 25434 gdb_25435 N=C1C=COC=C1C=O 2.66272 1.571990 0.988440 4.6089 73.45 -0.2396 -0.0670 0.1726 1100.2551 0.102422 -436.719604 -436.712272 -436.711328 -436.751770 27.118 -1521.450791 -1529.293399 -1536.997327 -1425.243621 25435 gdb_25436 N=C1N=CNC=C1C=O 2.76686 1.563040 0.998800 6.0867 74.55 -0.2280 -0.0698 0.1582 1088.9100 0.103477 -432.915085 -432.907678 -432.906733 -432.947398 27.297 -1483.241768 -1491.036685 -1498.739986 -1386.766652 25436 gdb_25437 N=C1N=COC=C1C=O 2.77052 1.576060 1.004580 3.5317 68.78 -0.2570 -0.0801 0.1769 1069.3266 0.090560 -452.779181 -452.771923 -452.770978 -452.811474 26.190 -1410.231724 -1417.231587 -1424.341891 -1320.481621 25437 gdb_25438 c1c[nH]cc(c1=O)C=O 2.67939 1.558680 0.985430 6.8759 73.72 -0.2273 -0.0638 0.1635 1100.8283 0.103102 -436.757699 -436.750397 -436.749453 -436.789696 27.252 -1545.355747 -1553.217179 -1560.921107 -1449.042528 25438 gdb_25439 c1cocc(c1=O)C=O 3.12796 1.474490 1.002110 6.1247 68.76 -0.2379 -0.0690 0.1689 1072.3459 0.089653 -456.609846 -456.602595 -456.601650 -456.642112 26.321 -1464.847597 -1471.852480 -1478.962784 -1375.440742 25439 gdb_25440 c1c(c(=O)nco1)C=O 3.20584 1.503470 1.023480 6.5124 64.16 -0.2539 -0.0833 0.1706 1038.8558 0.077678 -472.667035 -472.659842 -472.658898 -472.699602 25.433 -1352.130038 -1358.282136 -1364.800072 -1269.289437 25440 gdb_25441 N=C1C=CN(C=O)C=N1 5.10738 1.102960 0.907070 3.2535 79.28 -0.2391 -0.0648 0.1742 1185.7951 0.103399 -432.920704 -432.913542 -432.912597 -432.952675 26.636 -1486.767741 -1494.716398 -1502.419698 -1390.078017 25441 gdb_25442 N=C1N=CN(C=O)C=N1 5.33338 1.119770 0.925470 4.5437 74.10 -0.2604 -0.0744 0.1861 1151.4857 0.091430 -448.970413 -448.963322 -448.962377 -449.002668 25.652 -1369.356415 -1376.460444 -1383.570749 -1279.222277 25442 gdb_25443 c1cn(ccc1=O)C=O 5.12815 1.063750 0.881000 3.4112 77.28 -0.2408 -0.0676 0.1732 1206.2041 0.102872 -436.762391 -436.755294 -436.754349 -436.794182 26.688 -1548.300019 -1556.290091 -1563.993391 -1451.857533 25443 gdb_25444 c1cn(cnc1=O)C=O 5.17092 1.096740 0.904830 5.3589 71.71 -0.2553 -0.0778 0.1775 1166.2094 0.090809 -452.814323 -452.807248 -452.806303 -452.846345 25.835 -1432.283645 -1439.398342 -1446.508646 -1342.363488 25444 gdb_25445 c1nc(=O)ncn1C=O 5.37772 1.115430 0.923810 5.3599 66.48 -0.2708 -0.0889 0.1819 1131.5988 0.078801 -468.866057 -468.858992 -468.858048 -468.898921 24.887 -1316.143024 -1322.374816 -1328.892752 -1233.128604 25445 gdb_25446 C#Cc1ccn(c1)C=O 6.68371 0.894790 0.789140 1.6102 83.63 -0.2283 -0.0501 0.1783 1342.2387 0.100945 -399.575378 -399.567638 -399.566694 -399.607739 28.941 -1567.623531 -1575.210742 -1582.914670 -1471.794749 25446 gdb_25447 c1cn(cc1C#N)C=O 6.64150 0.897560 0.790700 2.7132 76.24 -0.2583 -0.0693 0.1890 1310.6890 0.090836 -415.680565 -415.673226 -415.672281 -415.712747 26.659 -1485.025149 -1491.974811 -1499.085116 -1395.461417 25447 gdb_25448 C#Cc1cn(cn1)C=O 7.17427 0.903180 0.802190 2.8618 78.48 -0.2388 -0.0641 0.1747 1310.4692 0.089292 -415.628129 -415.620522 -415.619578 -415.660464 27.760 -1452.121087 -1458.902577 -1466.013509 -1362.653364 25448 gdb_25449 c1c(ncn1C=O)C#N 7.12859 0.905610 0.803530 4.5689 71.17 -0.2740 -0.0835 0.1904 1279.9768 0.079073 -431.731324 -431.724103 -431.723158 -431.763480 25.562 -1368.272707 -1374.407235 -1380.924543 -1285.070034 25449 gdb_25450 c1cn(cc1C=O)C=O 6.84448 0.868170 0.770440 2.6554 76.24 -0.2532 -0.0683 0.1850 1355.6917 0.101453 -436.754583 -436.746992 -436.746048 -436.787108 27.375 -1543.400429 -1551.080511 -1558.784439 -1447.418534 25450 gdb_25451 c1c(ncn1C=O)C=O 7.20689 0.877850 0.782540 4.8646 71.17 -0.2592 -0.0794 0.1798 1325.5950 0.089642 -452.804293 -452.796797 -452.795853 -452.836849 26.321 -1425.989730 -1432.840245 -1439.951177 -1336.404662 25451 gdb_25452 C#Cc1cccn1C=O 2.24476 1.734420 0.978430 2.0818 82.24 -0.2234 -0.0520 0.1714 1117.1871 0.101109 -399.576436 -399.568752 -399.567808 -399.608706 28.779 -1568.287436 -1575.909787 -1583.613715 -1472.401550 25452 gdb_25453 c1cc(n(c1)C=O)C#N 2.25132 1.746430 0.983500 3.5412 75.59 -0.2546 -0.0727 0.1820 1090.6851 0.090947 -415.679240 -415.671945 -415.671001 -415.711363 26.512 -1484.193699 -1491.170972 -1498.281904 -1394.592944 25453 gdb_25454 C#Cc1nccn1C=O 2.29191 1.752170 0.993010 0.9808 77.10 -0.2423 -0.0677 0.1747 1088.1538 0.089520 -415.628908 -415.621400 -415.620456 -415.661124 27.541 -1452.609916 -1459.453530 -1466.564462 -1363.067520 25454 gdb_25455 c1cn(c(n1)C#N)C=O 2.29644 1.766700 0.998520 3.0875 70.63 -0.2732 -0.0900 0.1831 1062.0640 0.079145 -431.728596 -431.721436 -431.720492 -431.760667 25.466 -1366.560862 -1372.733668 -1379.251604 -1283.304851 25455 gdb_25456 C#Cc1cncn1C=O 2.27363 1.725040 0.980850 2.7178 76.46 -0.2409 -0.0663 0.1745 1097.8579 0.089608 -415.630374 -415.622818 -415.621874 -415.662659 27.575 -1453.529845 -1460.343337 -1467.454269 -1364.030746 25456 gdb_25457 c1c(n(cn1)C=O)C#N 2.28291 1.733410 0.985280 1.1883 70.00 -0.2747 -0.0873 0.1874 1072.0954 0.079331 -431.731366 -431.724175 -431.723231 -431.763520 25.400 -1368.299062 -1374.452415 -1380.970351 -1285.095134 25457 gdb_25458 c1cc(n(c1)C=O)C=O 2.69572 1.408100 0.924950 1.6186 76.01 -0.2501 -0.0776 0.1725 1158.6691 0.101497 -436.751331 -436.743721 -436.742777 -436.783874 27.338 -1541.359769 -1549.027929 -1556.731857 -1445.389170 25458 gdb_25459 c1cn(c(n1)C=O)C=O 2.76535 1.417850 0.937290 2.6615 71.29 -0.2678 -0.0938 0.1740 1131.6546 0.089581 -452.799169 -452.791655 -452.790711 -452.831766 26.364 -1422.774374 -1429.613594 -1436.724526 -1333.215034 25459 gdb_25460 c1c(n(cn1)C=O)C=O 2.73698 1.404210 0.928060 1.6040 69.97 -0.2696 -0.0904 0.1792 1139.2021 0.089792 -452.803717 -452.796185 -452.795241 -452.836330 26.271 -1425.628284 -1432.456210 -1439.567142 -1336.078985 25460 gdb_25461 N=C1C=CC=CN1C=O 2.75256 1.643080 1.028900 3.7188 79.10 -0.2155 -0.0686 0.1469 1080.5098 0.115082 -416.870102 -416.862815 -416.861871 -416.902216 27.651 -1603.618702 -1612.378100 -1620.675024 -1500.641338 25461 gdb_25462 N=C1C=CN=CN1C=O 2.75955 1.679170 1.043940 2.8629 73.34 -0.2400 -0.0801 0.1598 1051.3633 0.103390 -432.922962 -432.915759 -432.914814 -432.955030 26.641 -1488.184657 -1496.107585 -1503.810886 -1391.555801 25462 gdb_25463 N=C1C=NC=CN1C=O 2.83513 1.631800 1.035690 1.5263 75.24 -0.2321 -0.0884 0.1437 1056.4897 0.103084 -432.912497 -432.905312 -432.904368 -432.944608 26.718 -1481.617775 -1489.551999 -1497.255927 -1385.015902 25463 gdb_25464 N=C1N=CC=CN1C=O 3.21428 1.574000 1.078730 5.4731 74.96 -0.2336 -0.0762 0.1573 1034.0413 0.102752 -432.909615 -432.902375 -432.901431 -432.941970 26.772 -1479.809294 -1487.709005 -1495.412933 -1383.360533 25464 gdb_25465 N=C1N=CN=CN1C=O 2.86558 1.691090 1.063480 0.9584 68.54 -0.2606 -0.0961 0.1645 1019.4776 0.091624 -448.979090 -448.971955 -448.971011 -449.011451 25.620 -1374.801310 -1381.877729 -1388.988661 -1284.733689 25465 gdb_25466 c1ccn(c(=O)c1)C=O 2.77980 1.646490 1.034030 3.5901 73.55 -0.2387 -0.0786 0.1601 1059.9428 0.102839 -436.774466 -436.767386 -436.766442 -436.806217 26.628 -1555.877190 -1563.877930 -1571.581858 -1459.409604 25466 gdb_25467 c1cnc(=O)n(c1)C=O 3.31167 1.578470 1.068960 6.8580 69.70 -0.2606 -0.0880 0.1727 1019.4708 0.090190 -452.810865 -452.803652 -452.802708 -452.843934 25.957 -1430.113719 -1437.141820 -1444.252752 -1340.850564 25467 gdb_25468 c1cn(c(=O)cn1)C=O 2.86379 1.635180 1.040860 1.5076 69.67 -0.2544 -0.0993 0.1551 1036.2879 0.090804 -452.813964 -452.806977 -452.806033 -452.845718 25.747 -1432.058369 -1439.228287 -1446.339219 -1341.970040 25468 gdb_25469 c1cncn(c1=O)C=O 2.78628 1.680880 1.048410 1.7181 67.98 -0.2666 -0.0906 0.1759 1031.5190 0.091083 -452.825829 -452.818813 -452.817869 -452.857616 25.663 -1439.503763 -1446.655484 -1453.766416 -1349.436142 25469 gdb_25470 c1ncn(c(=O)n1)C=O 2.88974 1.697900 1.069500 1.7807 63.17 -0.2863 -0.1074 0.1789 999.3128 0.079193 -468.878296 -468.871339 -468.870395 -468.910279 24.705 -1323.823107 -1330.122670 -1336.640606 -1240.255851 25470 gdb_25471 O=CC1CC2=CC=CN12 3.45837 1.406590 1.112280 3.0027 77.05 -0.2040 -0.0380 0.1660 1072.8511 0.125169 -400.752972 -400.745443 -400.744499 -400.786009 27.799 -1678.722744 -1688.219466 -1697.109386 -1569.947197 25471 gdb_25472 O=CC1CC2=CN=CN12 3.46690 1.431700 1.133660 4.8230 72.46 -0.2236 -0.0470 0.1766 1039.9359 0.114058 -416.808826 -416.801556 -416.800611 -416.841439 26.398 -1565.167461 -1573.937527 -1582.233823 -1462.503223 25472 gdb_25473 O=CC1CC2=NC=CN12 3.55685 1.415300 1.128630 3.8414 72.13 -0.2232 -0.0471 0.1762 1043.6768 0.113789 -416.810249 -416.802899 -416.801955 -416.843222 26.574 -1566.060406 -1574.780271 -1583.077195 -1463.622072 25473 gdb_25474 O=CC1CN2C=CC=C12 4.12315 1.210720 1.059070 1.9908 77.67 -0.2072 -0.0297 0.1775 1122.0774 0.125460 -400.754678 -400.747159 -400.746215 -400.787541 27.725 -1679.793275 -1689.296271 -1698.186191 -1570.908541 25474 gdb_25475 O=CC1CN2C=CN=C12 4.20222 1.233760 1.076610 2.8048 72.70 -0.2248 -0.0379 0.1869 1090.3768 0.114108 -416.811907 -416.804570 -416.803626 -416.844656 26.493 -1567.100816 -1575.828839 -1584.125763 -1464.521920 25475 gdb_25476 O=CC1CN2C=NC=C12 4.15582 1.216490 1.073830 3.0996 72.89 -0.2269 -0.0390 0.1879 1093.0636 0.114330 -416.810541 -416.803268 -416.802324 -416.843127 26.337 -1566.243639 -1575.011822 -1583.308746 -1463.562459 25476 gdb_25477 c1cnc(cn1)NC=N 5.47992 0.974730 0.827540 1.1575 83.32 -0.2283 -0.0519 0.1764 1310.2700 0.116017 -413.045102 -413.037709 -413.036765 -413.077452 27.331 -1552.557667 -1561.249922 -1569.546846 -1449.368205 25477 gdb_25478 c1c(cncn1)NC=N 4.40862 1.147100 0.910260 4.6937 79.04 -0.2312 -0.0350 0.1962 1202.0775 0.116336 -413.039335 -413.031999 -413.031055 -413.071627 27.291 -1548.938823 -1557.666846 -1565.963770 -1445.712965 25478 gdb_25479 c1ccnc(c1)NC=N 5.29390 0.971300 0.820720 2.3894 87.07 -0.2163 -0.0270 0.1893 1339.2530 0.127973 -397.002025 -396.994526 -396.993582 -397.034388 28.292 -1674.130634 -1683.645553 -1692.535473 -1564.571955 25479 gdb_25480 c1cnc(nc1)NC=N 5.42872 1.000380 0.844720 2.9814 82.45 -0.2309 -0.0429 0.1880 1293.2440 0.116489 -413.058790 -413.051490 -413.050546 -413.090983 27.089 -1561.147011 -1569.897624 -1578.194548 -1457.859029 25480 gdb_25481 c1cnc(cn1)NC=N 5.47992 0.974730 0.827540 1.1575 83.32 -0.2283 -0.0519 0.1764 1310.2699 0.116017 -413.045102 -413.037709 -413.036765 -413.077452 27.331 -1552.557667 -1561.249922 -1569.546846 -1449.368205 25481 gdb_25482 c1cncnc1NC=N 5.55213 0.971000 0.826460 1.0538 81.69 -0.2396 -0.0386 0.2010 1309.2935 0.116521 -413.055289 -413.047950 -413.047006 -413.087539 27.131 -1558.950102 -1567.676242 -1575.973166 -1455.697888 25482 gdb_25483 c1ncnc(n1)NC=N 5.70115 1.000120 0.850860 0.9494 76.71 -0.2553 -0.0521 0.2032 1263.6504 0.105071 -429.114851 -429.107687 -429.106743 -429.146969 25.955 -1447.721621 -1455.668395 -1463.372323 -1350.763951 25483 gdb_25484 N=COC1=CC=CC=C1 5.03835 0.981660 0.836640 3.1294 82.68 -0.2394 -0.0128 0.2266 1324.2069 0.126360 -400.811790 -400.804304 -400.803360 -400.844370 28.261 -1715.631569 -1725.155273 -1734.045193 -1606.569250 25484 gdb_25485 N=COC1=CC=NC=C1 5.33200 0.977560 0.836920 2.1133 78.20 -0.2629 -0.0291 0.2337 1299.1370 0.114863 -416.859602 -416.852265 -416.851321 -416.892097 27.112 -1597.029858 -1605.757880 -1614.054804 -1494.291574 25485 gdb_25486 N=COC1=CN=CC=C1 5.21539 0.986670 0.845000 3.6510 78.33 -0.2514 -0.0355 0.2159 1294.0622 0.114696 -416.856912 -416.849542 -416.848598 -416.889496 27.187 -1595.341859 -1604.049173 -1612.346097 -1492.659423 25486 gdb_25487 N=COC1=CN=CC=N1 5.52754 1.015790 0.858100 2.8961 75.72 -0.2561 -0.0603 0.1958 1256.6885 0.102909 -432.912150 -432.904806 -432.903862 -432.945093 26.238 -1481.400029 -1489.234479 -1496.938407 -1385.320244 25487 gdb_25488 N=COC1=CN=CN=C1 5.34396 0.998840 0.856190 2.1518 73.79 -0.2581 -0.0549 0.2032 1261.4673 0.102930 -432.905191 -432.897923 -432.896979 -432.937721 26.239 -1477.033194 -1484.915335 -1492.619263 -1380.694248 25488 gdb_25489 N=COC1=NC=CC=C1 5.33787 1.012110 0.850790 3.2005 79.52 -0.2435 -0.0349 0.2086 1285.1279 0.114909 -416.870515 -416.863081 -416.862137 -416.903401 27.161 -1603.877863 -1612.545018 -1620.841942 -1501.384936 25489 gdb_25490 N=COC1=NC=CC=N1 5.48855 1.043450 0.876770 4.5963 74.86 -0.2623 -0.0532 0.2091 1239.5345 0.103159 -432.921176 -432.913869 -432.912925 -432.954010 26.112 -1487.063926 -1494.921593 -1502.625521 -1390.915742 25490 gdb_25491 N=COC1=NC=CN=C1 5.52752 1.015800 0.858100 2.8961 75.72 -0.2561 -0.0603 0.1958 1256.6862 0.102908 -432.912150 -432.904806 -432.903862 -432.945095 26.238 -1481.400029 -1489.234479 -1496.938407 -1385.321499 25491 gdb_25492 N=COC1=NC=NC=C1 5.60415 1.011070 0.856540 0.7612 74.46 -0.2646 -0.0466 0.2180 1256.2166 0.103337 -432.921936 -432.914650 -432.913706 -432.954575 26.092 -1487.540832 -1495.411678 -1503.115606 -1391.270284 25492 gdb_25493 N=COC1=NC=NC=N1 5.76718 1.042580 0.882960 2.7907 69.54 -0.2801 -0.0638 0.2163 1210.9906 0.091643 -448.975523 -448.968351 -448.967407 -449.008152 25.059 -1372.562986 -1379.616187 -1386.727119 -1282.663537 25493 gdb_25494 c1ccc(cc1)CC=O 4.09814 0.976220 0.853200 2.6404 83.42 -0.2415 -0.0297 0.2118 1333.9023 0.137151 -384.769254 -384.761309 -384.760365 -384.803747 29.123 -1837.544017 -1847.668875 -1857.151791 -1723.304749 25494 gdb_25495 c1cnccc1CC=O 4.28200 0.958950 0.854760 1.8816 78.75 -0.2567 -0.0448 0.2119 1314.8839 0.125596 -400.816315 -400.808514 -400.807570 -400.850530 28.016 -1718.471047 -1727.797086 -1736.687006 -1610.434705 25495 gdb_25496 c1cc(cnc1)CC=O 4.23367 0.990350 0.861630 1.0249 78.92 -0.2517 -0.0388 0.2129 1299.1766 0.125644 -400.816166 -400.808370 -400.807426 -400.850285 28.012 -1718.377548 -1727.706725 -1736.596645 -1610.280965 25496 gdb_25497 c1cnc(cn1)CC=O 4.44080 0.976360 0.870580 2.3812 75.63 -0.2493 -0.0607 0.1886 1283.0296 0.113635 -416.863073 -416.855449 -416.854505 -416.896550 27.183 -1599.207942 -1607.755869 -1616.052793 -1497.085872 25497 gdb_25498 c1c(cncn1)CC=O 4.34850 0.975090 0.866340 1.8805 74.22 -0.2592 -0.0543 0.2049 1283.2040 0.113791 -416.865308 -416.857576 -416.856632 -416.899528 27.127 -1600.610424 -1609.090581 -1617.387505 -1498.954594 25498 gdb_25499 c1ccnc(c1)CC=O 4.29840 0.974000 0.866650 3.4757 79.36 -0.2424 -0.0361 0.2063 1308.6497 0.125613 -400.819902 -400.812186 -400.811242 -400.853422 28.091 -1720.721922 -1730.101299 -1738.991219 -1612.249461 25499 gdb_25500 c1cnc(nc1)CC=O 4.50994 0.990130 0.877260 4.2260 74.89 -0.2493 -0.0494 0.1999 1276.5860 0.113658 -416.870824 -416.863182 -416.862238 -416.904321 27.222 -1604.071764 -1612.608396 -1620.905320 -1501.962244 25500 gdb_25501 c1cnc(cn1)CC=O 4.44081 0.976360 0.870580 2.3811 75.63 -0.2493 -0.0607 0.1886 1283.0311 0.113635 -416.863073 -416.855449 -416.854505 -416.896550 27.183 -1599.207942 -1607.755869 -1616.052793 -1497.085872 25501 gdb_25502 c1cncnc1CC=O 4.52062 0.968220 0.867300 1.9488 74.61 -0.2529 -0.0528 0.2001 1284.6330 0.113888 -416.870078 -416.862455 -416.861511 -416.903556 27.114 -1603.603642 -1612.152197 -1620.449121 -1501.482200 25502 gdb_25503 c1ncnc(n1)CC=O 4.72878 0.986890 0.880190 2.0929 70.00 -0.2612 -0.0627 0.1985 1250.7668 0.102021 -432.923619 -432.916063 -432.915119 -432.957085 26.245 -1488.596930 -1496.298348 -1504.002276 -1392.845332 25503 gdb_25504 c1ccc(cc1)NC=O 4.24135 1.119250 0.885560 3.2721 82.74 -0.2244 -0.0153 0.2091 1243.0896 0.127374 -400.845051 -400.837687 -400.836743 -400.877342 28.149 -1736.503146 -1746.103406 -1754.993326 -1627.259476 25504 gdb_25505 c1cnccc1NC=O 4.40586 1.119750 0.892840 3.9982 77.67 -0.2513 -0.0349 0.2164 1213.3732 0.115896 -416.893816 -416.886609 -416.885665 -416.925981 26.971 -1618.499451 -1627.309050 -1635.605974 -1515.554089 25505 gdb_25506 c1cc(cnc1)NC=O 4.38353 1.128590 0.897510 1.7923 78.30 -0.2375 -0.0306 0.2069 1209.6049 0.115806 -416.892226 -416.885010 -416.884066 -416.924441 27.010 -1617.501711 -1626.305663 -1634.602587 -1514.587725 25506 gdb_25507 c1cnc(cn1)NC=O 4.55935 1.144690 0.914970 2.9587 75.37 -0.2449 -0.0536 0.1914 1179.7699 0.103271 -432.933909 -432.926595 -432.925651 -432.967016 26.322 -1495.053998 -1502.907273 -1510.611201 -1399.077124 25507 gdb_25508 c1c(cncn1)NC=O 4.44192 1.152640 0.915160 4.0452 73.63 -0.2527 -0.0456 0.2071 1173.7869 0.103947 -432.940199 -432.933052 -432.932108 -432.972457 26.122 -1499.001029 -1506.959098 -1514.663026 -1402.491400 25508 gdb_25509 c1ccnc(c1)NC=O 4.40611 1.139860 0.905580 4.8640 79.23 -0.2354 -0.0283 0.2071 1209.7072 0.115172 -416.890363 -416.882931 -416.881986 -416.923614 27.300 -1616.332662 -1625.001071 -1633.297368 -1514.068775 25509 gdb_25510 c1cnc(nc1)NC=O 4.51374 1.175090 0.932360 3.6015 74.50 -0.2487 -0.0445 0.2042 1166.1706 0.103803 -432.948090 -432.940896 -432.939952 -432.980613 26.037 -1503.952703 -1511.881279 -1519.585207 -1407.609364 25510 gdb_25511 c1cnc(cn1)NC=O 4.55934 1.144700 0.914980 2.9587 75.37 -0.2449 -0.0536 0.1914 1179.7674 0.103271 -432.933909 -432.926595 -432.925651 -432.967016 26.322 -1495.053998 -1502.907273 -1510.611201 -1399.077124 25511 gdb_25512 c1cncnc1NC=O 4.56662 1.142710 0.914000 4.9998 73.98 -0.2470 -0.0447 0.2023 1179.6365 0.103674 -432.942331 -432.935052 -432.934108 -432.975112 26.191 -1500.338878 -1508.214116 -1515.918044 -1404.157437 25512 gdb_25513 c1ncnc(n1)NC=O 4.68759 1.177510 0.941110 3.0314 68.96 -0.2623 -0.0548 0.2075 1136.6883 0.092278 -449.002805 -448.995721 -448.994777 -449.035209 24.983 -1389.682686 -1396.791108 -1403.902040 -1299.642048 25513 gdb_25514 c1ccc(cc1)OC=O 5.01239 0.974100 0.837940 3.8740 76.73 -0.2553 -0.0215 0.2338 1299.1448 0.114007 -420.714322 -420.706981 -420.706037 -420.746780 27.304 -1666.740460 -1675.466600 -1683.763524 -1564.339149 25514 gdb_25515 c1cnccc1OC=O 5.31603 0.968940 0.837000 1.4797 72.38 -0.2702 -0.0398 0.2304 1275.3033 0.102460 -436.760947 -436.753758 -436.752814 -436.793289 26.187 -1547.393896 -1555.326237 -1563.030165 -1451.297168 25515 gdb_25516 c1cc(cnc1)OC=O 5.17912 0.979170 0.846360 3.3481 72.46 -0.2670 -0.0433 0.2237 1269.3349 0.102346 -436.758939 -436.751711 -436.750767 -436.791406 26.235 -1546.133858 -1554.041726 -1561.745654 -1450.115568 25516 gdb_25517 c1cnc(cn1)OC=O 5.51306 1.010860 0.859600 3.2807 69.53 -0.2676 -0.0683 0.1993 1230.0528 0.090493 -452.811916 -452.804775 -452.803831 -452.844391 25.324 -1430.773231 -1437.846512 -1444.957444 -1341.137335 25517 gdb_25518 c1c(cncn1)OC=O 5.32365 0.989620 0.856210 1.3441 68.04 -0.2679 -0.0632 0.2047 1238.1403 0.090563 -452.806583 -452.799462 -452.798518 -452.838965 25.297 -1427.426725 -1434.512557 -1441.623489 -1337.732471 25518 gdb_25519 c1ccnc(c1)OC=O 5.32511 1.007620 0.852350 4.7478 73.31 -0.2607 -0.0421 0.2185 1258.1620 0.102490 -436.770857 -436.763615 -436.762671 -436.803360 26.242 -1553.612510 -1561.511593 -1569.215521 -1457.616811 25519 gdb_25520 c1cnc(nc1)OC=O 5.48470 1.038690 0.877470 5.4829 68.71 -0.2724 -0.0609 0.2115 1213.5377 0.090726 -452.821148 -452.814015 -452.813071 -452.853668 25.210 -1436.566394 -1443.644695 -1450.755627 -1346.958736 25520 gdb_25521 c1cnc(cn1)OC=O 5.51306 1.010860 0.859600 3.2807 69.53 -0.2676 -0.0683 0.1993 1230.0528 0.090493 -452.811916 -452.804775 -452.803831 -452.844391 25.324 -1430.773231 -1437.846512 -1444.957444 -1341.137335 25521 gdb_25522 c1cncnc1OC=O 5.62509 1.003060 0.852900 2.2749 68.53 -0.2708 -0.0565 0.2143 1234.0203 0.090752 -452.821257 -452.814043 -452.813099 -452.854156 25.257 -1436.634792 -1443.662266 -1450.773198 -1347.264961 25522 gdb_25523 c1ncnc(n1)OC=O 5.79506 1.033970 0.878450 2.9532 63.64 -0.2885 -0.0725 0.2160 1189.6535 0.079022 -468.874415 -468.867289 -468.866345 -468.907433 24.248 -1321.387744 -1327.581258 -1334.099194 -1238.469960 25523 gdb_25524 N=C1NC(CC=O)=CO1 3.97877 0.951830 0.810020 3.5024 70.37 -0.2018 -0.0434 0.1584 1344.7422 0.111763 -453.974181 -453.965656 -453.964712 -454.008853 30.133 -1532.253359 -1540.235273 -1548.532197 -1430.625139 25524 gdb_25525 N=C1NC(NC=O)=CO1 3.73595 1.177080 0.895070 5.8363 69.89 -0.1905 -0.0199 0.1705 1197.2047 0.101882 -470.046504 -470.038638 -470.037694 -470.079489 29.044 -1429.032521 -1436.538783 -1444.242711 -1332.723067 25525 gdb_25526 N=C1NC=C(CC=O)O1 4.47177 0.888050 0.800510 2.3948 71.62 -0.1998 -0.0327 0.1670 1375.1159 0.111593 -453.976061 -453.967468 -453.966524 -454.010781 30.232 -1533.433076 -1541.372320 -1549.669244 -1431.834976 25526 gdb_25527 N=C1NC=C(NC=O)O1 5.56507 0.987510 0.838690 2.1976 69.92 -0.1883 -0.0106 0.1777 1269.4251 0.101261 -470.048337 -470.040059 -470.039115 -470.081978 29.584 -1430.182745 -1437.430474 -1445.134402 -1334.284937 25527 gdb_25528 N=C1OC=C(CC=O)O1 4.58023 0.892850 0.803220 2.7380 66.59 -0.2281 -0.0415 0.1866 1354.2562 0.099509 -473.845431 -473.837372 -473.836428 -473.879556 28.371 -1463.732513 -1471.118294 -1478.822222 -1368.498610 25528 gdb_25529 N=C1OC=C(NC=O)O1 5.65825 1.004540 0.853090 2.3901 64.30 -0.2164 -0.0230 0.1933 1237.7369 0.089391 -489.917956 -489.910366 -489.909422 -489.950591 27.560 -1360.638432 -1367.429335 -1374.540267 -1270.846915 25529 gdb_25530 N=C1OC=C(OC=O)O1 5.74386 0.898690 0.811550 3.6369 59.90 -0.2400 -0.0321 0.2079 1299.2680 0.076182 -509.780821 -509.773255 -509.772311 -509.814379 26.484 -1286.855924 -1292.773334 -1299.291270 -1204.381161 25530 gdb_25531 [NH2+]=CNC1=COC(=O)[N-]1 4.88165 0.914570 0.770270 13.7969 86.09 -0.1544 -0.0560 0.0984 1368.7846 0.100762 -470.015496 -470.006928 -470.005984 -470.049696 30.563 -1409.574722 -1416.640473 -1424.344401 -1314.027691 25531 gdb_25532 c1c(oc(=O)o1)NC=N 5.66064 1.001200 0.850730 5.7625 63.54 -0.2195 -0.0111 0.2084 1241.2080 0.089860 -489.927359 -489.919757 -489.918813 -489.959903 27.574 -1366.538899 -1373.322272 -1380.433204 -1276.690278 25532 gdb_25533 N=COC1=CNC(=N)O1 4.79705 0.959460 0.822150 2.5257 68.83 -0.1999 -0.0012 0.1987 1316.5535 0.100420 -470.011528 -470.003074 -470.002129 -470.046186 29.492 -1407.084766 -1414.222053 -1421.925354 -1311.825135 25533 gdb_25534 N=COC1=CNC(=O)N1 6.31587 0.853250 0.769150 3.8494 67.87 -0.2018 -0.0029 0.1989 1381.3673 0.101399 -470.047740 -470.039484 -470.038540 -470.081392 29.519 -1429.808122 -1437.069656 -1444.773584 -1333.917217 25534 gdb_25535 N=COC1=CNC(=O)O1 4.78877 0.972300 0.819540 3.0353 64.30 -0.2191 -0.0052 0.2139 1291.2266 0.088990 -489.920650 -489.912678 -489.911734 -489.954375 28.023 -1362.328942 -1368.880136 -1375.991068 -1273.221409 25535 gdb_25536 N=COC1=COC(=N)O1 4.90189 0.976970 0.825520 1.9584 65.18 -0.2258 -0.0119 0.2139 1289.8589 0.088569 -489.880469 -489.872695 -489.871751 -489.914064 27.554 -1337.115002 -1343.790443 -1350.901375 -1247.925893 25536 gdb_25537 N=COC1=COC(=O)N1 6.64072 0.856330 0.772210 3.8206 63.64 -0.2253 -0.0153 0.2100 1359.0521 0.089088 -489.917460 -489.909616 -489.908672 -489.950762 27.889 -1360.327188 -1366.958703 -1374.069635 -1270.954219 25537 gdb_25538 N=COC1=COC(=O)O1 5.00092 0.968610 0.824130 2.6442 59.99 -0.2471 -0.0180 0.2291 1270.9651 0.076671 -509.788645 -509.781080 -509.780135 -509.822163 26.316 -1291.765555 -1297.683592 -1304.200900 -1209.265691 25538 gdb_25539 c1c([nH]c(=O)[nH]1)CC=O 3.81180 0.968180 0.814980 4.5742 69.63 -0.2024 -0.0379 0.1646 1330.7574 0.112691 -454.012463 -454.004014 -454.003070 -454.046971 30.054 -1556.275658 -1564.305263 -1572.602187 -1454.544527 25539 gdb_25540 c1c(oc(=O)[nH]1)CC=O 4.50341 0.889080 0.800520 3.8239 65.88 -0.2228 -0.0361 0.1868 1351.8626 0.100032 -473.884853 -473.876653 -473.875708 -473.919144 28.715 -1488.470173 -1495.767475 -1503.470776 -1393.340436 25540 gdb_25541 c1c([nH]c(=O)o1)CC=O 3.92610 0.969820 0.820270 4.3415 65.08 -0.2267 -0.0492 0.1775 1307.8861 0.100231 -473.882725 -473.874573 -473.873629 -473.917287 28.561 -1487.134834 -1494.462257 -1502.166185 -1392.175152 25541 gdb_25542 c1c(oc(=O)o1)CC=O 4.65160 0.888140 0.800390 3.0418 61.43 -0.2493 -0.0471 0.2023 1334.7148 0.087670 -493.753713 -493.745872 -493.744928 -493.787716 27.115 -1418.449582 -1425.083607 -1432.194539 -1329.876686 25542 gdb_25543 c1c([nH]c(=O)[nH]1)NC=O 3.65433 1.176440 0.889940 6.6434 69.20 -0.1888 -0.0122 0.1766 1196.7158 0.102570 -470.085025 -470.077069 -470.076124 -470.117941 29.178 -1453.204795 -1460.654582 -1468.357882 -1356.852043 25543 gdb_25544 c1c(oc(=O)[nH]1)NC=O 5.63740 0.986830 0.839820 2.0815 63.87 -0.2086 -0.0160 0.1926 1244.4090 0.089905 -489.957878 -489.950134 -489.949189 -489.990639 27.947 -1385.689847 -1392.384113 -1399.494417 -1295.977395 25544 gdb_25545 c1c([nH]c(=O)o1)NC=O 3.76653 1.177980 0.897340 6.7224 64.32 -0.2122 -0.0259 0.1864 1173.3027 0.090287 -489.955545 -489.948025 -489.947080 -489.988137 27.499 -1384.225868 -1391.060696 -1398.171001 -1294.407367 25545 gdb_25546 c1c(oc(=O)o1)NC=O 5.72598 1.002520 0.853150 4.1935 58.98 -0.2348 -0.0293 0.2055 1214.3128 0.077534 -509.826193 -509.818824 -509.817880 -509.858685 26.321 -1315.327262 -1321.368292 -1327.886228 -1232.183575 25546 gdb_25547 c1c([nH]c(=O)[nH]1)OC=O 6.03385 0.854280 0.773530 2.5345 62.78 -0.2118 -0.0215 0.1903 1350.4838 0.089103 -489.949725 -489.941679 -489.940734 -489.983108 28.497 -1380.573766 -1387.078524 -1394.188829 -1291.251625 25547 gdb_25548 c1c(oc(=O)[nH]1)OC=O 4.97715 0.941890 0.817460 4.6128 58.58 -0.2326 -0.0258 0.2068 1275.9155 0.076578 -509.821448 -509.813623 -509.812679 -509.855820 26.972 -1312.349732 -1318.104617 -1324.622553 -1230.385762 25548 gdb_25549 c1c([nH]c(=O)o1)OC=O 6.31301 0.855830 0.777140 1.7416 58.71 -0.2366 -0.0333 0.2033 1328.9641 0.076730 -509.818605 -509.810938 -509.809993 -509.851705 26.913 -1310.565724 -1316.419756 -1322.937064 -1227.803562 25549 gdb_25550 c1c(oc(=O)o1)OC=O 5.87489 0.892890 0.808630 3.1581 54.84 -0.2643 -0.0383 0.2260 1279.6534 0.064332 -529.688787 -529.681442 -529.680498 -529.722157 25.246 -1241.374699 -1246.542236 -1252.467176 -1165.519529 25550 gdb_25551 N=C1OC=CN1CC=O 3.42431 1.109000 0.891330 3.1077 68.97 -0.2033 -0.0369 0.1664 1236.2042 0.111796 -453.965725 -453.957452 -453.956508 -454.000247 29.346 -1526.947143 -1535.087189 -1543.384113 -1425.224796 25551 gdb_25552 c1cn(c(=O)[nH]1)CC=O 3.38054 1.114170 0.886580 4.1514 67.90 -0.2051 -0.0356 0.1696 1237.8055 0.112501 -454.004607 -453.996323 -453.995378 -454.038663 29.501 -1551.345948 -1559.479092 -1567.775388 -1449.331182 25552 gdb_25553 c1coc(=O)n1CC=O 3.48329 1.105160 0.888210 3.5033 63.84 -0.2285 -0.0467 0.1818 1220.9803 0.100097 -473.874065 -473.866093 -473.865149 -473.908020 27.944 -1481.700606 -1489.140980 -1496.844908 -1386.360026 25553 gdb_25554 c1coc(=NCC=O)[nH]1 7.12519 0.738990 0.672300 6.2251 70.84 -0.2026 -0.0100 0.1926 1556.2947 0.110957 -453.963601 -453.954832 -453.953887 -453.999757 29.973 -1525.614314 -1533.443116 -1541.739412 -1424.917317 25554 gdb_25555 c1coc(=NCC=O)o1 7.01452 0.751130 0.685810 5.4799 66.42 -0.2303 -0.0186 0.2116 1519.3398 0.098970 -473.832417 -473.824194 -473.823250 -473.867833 28.123 -1455.566111 -1462.848981 -1470.552909 -1361.142322 25555 gdb_25556 N=COCC1=CC=CN1 3.76612 0.939000 0.892220 1.9389 77.50 -0.2131 0.0190 0.2321 1343.4310 0.137519 -418.037450 -418.029019 -418.028075 -418.072116 30.335 -1708.288458 -1718.107092 -1727.590008 -1593.541535 25556 gdb_25557 N=COCC1=CC=CO1 4.06618 0.958870 0.848890 3.6165 74.17 -0.2337 -0.0041 0.2296 1341.5649 0.124850 -437.903789 -437.895592 -437.894647 -437.938324 29.028 -1636.685917 -1645.762834 -1654.652127 -1528.594354 25557 gdb_25558 N=COCC1=CN=CN1 4.26160 0.928810 0.825340 5.7162 72.93 -0.2299 0.0107 0.2407 1355.9826 0.125989 -434.090763 -434.082492 -434.081547 -434.125484 29.082 -1593.138674 -1602.168529 -1611.057821 -1484.803638 25558 gdb_25559 N=COCC1=CN=CO1 4.27871 0.947430 0.839870 3.3360 69.75 -0.2562 -0.0186 0.2376 1326.2670 0.113564 -453.962806 -453.954797 -453.953853 -453.997191 27.713 -1525.115444 -1533.421153 -1541.718077 -1423.307129 25559 gdb_25560 N=COCC1=NC=CN1 6.19618 0.808430 0.718350 1.2862 73.76 -0.2224 0.0056 0.2279 1497.9567 0.125749 -434.097532 -434.089011 -434.088067 -434.133991 29.161 -1597.386283 -1606.259260 -1615.149180 -1490.141857 25560 gdb_25561 N=COCC1=NC=CO1 3.95777 0.957600 0.901790 3.1791 69.34 -0.2562 -0.0190 0.2372 1295.6911 0.113482 -453.963760 -453.955714 -453.954769 -453.998384 27.818 -1525.714087 -1533.996579 -1542.292875 -1424.055747 25561 gdb_25562 c1cc([nH]c1)CCC=O 5.89963 0.697620 0.651780 1.4797 80.78 -0.2041 -0.0247 0.1794 1665.0363 0.147943 -401.996089 -401.987255 -401.986311 -402.031437 31.555 -1830.938230 -1841.393158 -1851.469070 -1710.241894 25562 gdb_25563 c1cc(oc1)CCC=O 6.09200 0.702630 0.664320 2.6397 76.91 -0.2220 -0.0246 0.1974 1630.4597 0.135382 -421.866251 -421.857708 -421.856764 -421.901259 30.133 -1761.734655 -1771.483635 -1780.966551 -1647.562530 25563 gdb_25564 c1c([nH]cn1)CCC=O 6.19408 0.693100 0.649540 1.2253 76.16 -0.2248 -0.0308 0.1940 1642.7698 0.136780 -418.054833 -418.046255 -418.045311 -418.089869 30.083 -1719.196447 -1728.922837 -1738.405753 -1604.681703 25564 gdb_25565 c1c(ocn1)CCC=O 6.35470 0.697640 0.662760 1.8424 72.40 -0.2439 -0.0317 0.2122 1608.7856 0.124132 -437.926093 -437.917732 -437.916788 -437.961004 28.815 -1650.681877 -1659.655883 -1668.545803 -1542.826258 25565 gdb_25566 c1cnc([nH]1)CCC=O 6.47711 0.698880 0.652930 4.3753 76.34 -0.2242 -0.0205 0.2036 1639.9987 0.136582 -418.058187 -418.049596 -418.048652 -418.093444 30.173 -1721.301113 -1731.019345 -1740.502261 -1606.925047 25566 gdb_25567 c1coc(n1)CCC=O 6.76301 0.703270 0.652630 3.3482 71.85 -0.2461 -0.0254 0.2207 1618.0809 0.123885 -437.928267 -437.919857 -437.918913 -437.963430 28.937 -1652.046082 -1660.989340 -1669.879260 -1544.348595 25567 gdb_25568 c1cc([nH]c1)NCC=O 6.31951 0.708450 0.667850 2.2074 76.63 -0.2017 -0.0295 0.1721 1620.2505 0.136360 -418.033926 -418.025183 -418.024238 -418.069384 31.118 -1706.077117 -1715.699967 -1725.182256 -1591.827181 25568 gdb_25569 c1cc(oc1)NCC=O 4.06309 1.031090 0.847760 3.1583 72.73 -0.1920 -0.0235 0.1685 1299.6893 0.123837 -437.906483 -437.898122 -437.897178 -437.940915 30.109 -1638.376426 -1647.350432 -1656.240352 -1530.220230 25569 gdb_25570 c1c([nH]cn1)NCC=O 6.63382 0.704580 0.667140 2.4095 72.27 -0.2181 -0.0365 0.1817 1596.5407 0.125143 -434.091851 -434.083344 -434.082399 -434.126983 29.714 -1593.821404 -1602.703167 -1611.592459 -1485.744274 25570 gdb_25571 c1c(ocn1)NCC=O 7.00070 0.731260 0.680180 0.4124 69.74 -0.2132 -0.0388 0.1745 1544.4805 0.112506 -453.965247 -453.956946 -453.956002 -454.000100 28.724 -1526.647193 -1534.769670 -1543.066594 -1425.132552 25571 gdb_25572 c1cnc([nH]1)NCC=O 6.76333 0.725000 0.676400 2.8289 72.95 -0.2043 -0.0372 0.1672 1576.2133 0.125019 -434.098744 -434.090191 -434.089246 -434.133942 30.016 -1598.146824 -1606.999721 -1615.889013 -1490.111109 25572 gdb_25573 c1coc(n1)NCC=O 4.41002 0.979140 0.832800 3.8843 68.29 -0.2142 -0.0231 0.1911 1304.7489 0.112647 -453.975190 -453.967020 -453.966076 -454.009227 28.899 -1532.886515 -1541.091195 -1549.388119 -1430.859827 25573 gdb_25574 c1cc([nH]c1)OCC=O 4.11402 0.980700 0.843930 2.9778 72.71 -0.1932 -0.0335 0.1597 1318.1497 0.123889 -437.910798 -437.902464 -437.901519 -437.944891 30.282 -1641.084127 -1650.075076 -1658.964369 -1532.715205 25574 gdb_25575 c1cc(oc1)OCC=O 6.93518 0.761370 0.696210 2.1436 69.29 -0.2104 -0.0381 0.1723 1519.4596 0.110738 -457.779921 -457.771440 -457.770495 -457.816086 28.989 -1571.228570 -1579.238723 -1587.535019 -1470.897411 25575 gdb_25576 c1c([nH]cn1)OCC=O 4.20870 0.978710 0.845010 4.3428 68.27 -0.2130 -0.0404 0.1726 1296.4965 0.112646 -453.967846 -453.959744 -453.958800 -454.001911 28.785 -1528.278089 -1536.525440 -1544.822364 -1426.268971 25576 gdb_25577 c1c(ocn1)OCC=O 7.20172 0.749980 0.697110 0.5883 64.96 -0.2368 -0.0451 0.1917 1500.5698 0.099543 -473.837884 -473.829660 -473.828716 -473.873132 27.590 -1458.996703 -1466.278945 -1473.982873 -1364.467492 25577 gdb_25578 c1cnc([nH]1)OCC=O 7.24342 0.758410 0.689470 4.0156 68.47 -0.2134 -0.0349 0.1785 1523.1402 0.112220 -453.978597 -453.970184 -453.969240 -454.013651 29.053 -1535.024438 -1543.076634 -1551.373558 -1433.635927 25578 gdb_25579 c1coc(n1)OCC=O 7.43275 0.766320 0.697720 2.5438 64.51 -0.2350 -0.0415 0.1935 1492.8578 0.099931 -473.847642 -473.839562 -473.838617 -473.882211 27.505 -1465.119936 -1472.492539 -1480.195840 -1370.164646 25579 gdb_25580 c1cc([nH]c1)CNC=O 3.71757 1.138390 0.931020 2.8003 75.90 -0.1998 0.0146 0.2144 1231.4913 0.138600 -418.074074 -418.065969 -418.065025 -418.107221 30.136 -1731.270348 -1741.293549 -1750.776465 -1615.570239 25580 gdb_25581 c1cc(oc1)CNC=O 4.61906 0.880020 0.803760 3.3046 72.89 -0.2277 0.0056 0.2333 1391.4739 0.125438 -437.937240 -437.929019 -437.928075 -437.972215 29.145 -1657.676720 -1666.738578 -1675.628498 -1549.861261 25581 gdb_25582 c1c([nH]cn1)CNC=O 3.81966 1.140480 0.935880 4.0028 71.27 -0.2208 0.0066 0.2273 1203.2902 0.127376 -434.133285 -434.125397 -434.124453 -434.166290 28.707 -1619.821612 -1629.091803 -1637.981723 -1510.409770 25582 gdb_25583 c1c(ocn1)CNC=O 4.64262 0.889240 0.812960 3.6488 68.37 -0.2497 -0.0095 0.2402 1357.1790 0.114139 -453.996637 -453.988593 -453.987649 -454.031514 27.861 -1546.344701 -1554.628447 -1562.925371 -1444.845120 25583 gdb_25584 c1cnc([nH]1)CNC=O 3.79147 1.171110 0.955470 2.2328 71.23 -0.2181 0.0078 0.2259 1188.5838 0.127300 -434.135971 -434.128098 -434.127153 -434.168939 28.791 -1621.507101 -1630.786704 -1639.675997 -1512.072042 25584 gdb_25585 c1coc(n1)CNC=O 6.52645 0.808110 0.722260 4.0034 68.47 -0.2527 -0.0099 0.2429 1460.0295 0.113779 -454.000365 -453.992268 -453.991324 -454.035212 28.013 -1548.684054 -1556.934543 -1565.231467 -1447.165648 25585 gdb_25586 c1cc([nH]c1)COC=O 3.93858 0.891440 0.867660 3.1351 73.08 -0.2185 0.0043 0.2228 1354.5383 0.125216 -437.940387 -437.932094 -437.931150 -437.975161 29.397 -1659.651491 -1668.668168 -1677.558088 -1551.709903 25586 gdb_25587 c1cc(oc1)COC=O 4.34937 0.918850 0.820540 4.3639 69.79 -0.2385 -0.0106 0.2279 1349.0804 0.112641 -457.807411 -457.799422 -457.798478 -457.841697 28.004 -1588.478793 -1596.797679 -1605.094603 -1486.968544 25587 gdb_25588 c1c([nH]cn1)COC=O 4.53369 0.895260 0.798330 6.2070 68.40 -0.2351 -0.0040 0.2311 1361.5539 0.113730 -453.993736 -453.985640 -453.984696 -454.028376 28.087 -1544.524297 -1552.775413 -1561.072337 -1442.875997 25588 gdb_25589 c1c(ocn1)COC=O 4.59714 0.904130 0.811000 3.4290 65.38 -0.2624 -0.0247 0.2377 1336.0236 0.101313 -473.866113 -473.858292 -473.857348 -473.900388 26.708 -1476.710655 -1484.245783 -1491.949711 -1381.570878 25589 gdb_25590 c1cnc([nH]1)COC=O 4.36529 0.905940 0.839570 2.0844 68.35 -0.2336 -0.0055 0.2281 1338.3112 0.113832 -454.000419 -453.992375 -453.991431 -454.035100 28.033 -1548.717940 -1557.001686 -1565.298610 -1447.095367 25590 gdb_25591 c1coc(n1)COC=O 4.24510 0.908740 0.863570 4.0826 65.04 -0.2607 -0.0244 0.2364 1311.9841 0.101167 -473.866583 -473.858691 -473.857747 -473.901303 26.836 -1477.005584 -1484.496159 -1492.200087 -1382.145048 25591 gdb_25592 N=COCC1=CNC=C1 4.06148 0.925220 0.824470 3.7372 76.53 -0.2125 0.0279 0.2404 1382.5318 0.137510 -418.034717 -418.026283 -418.025339 -418.069436 30.444 -1706.573476 -1716.390227 -1725.873143 -1591.859811 25592 gdb_25593 N=COCC1=CNC=N1 6.40014 0.770840 0.690960 2.0767 73.61 -0.2264 0.0208 0.2472 1544.8654 0.125710 -434.095943 -434.087435 -434.086491 -434.131916 29.286 -1596.389171 -1605.270306 -1614.160226 -1488.839776 25593 gdb_25594 N=COCC1=COC=C1 4.25373 0.921160 0.808150 3.5683 72.27 -0.2316 0.0113 0.2430 1374.8955 0.124947 -437.900713 -437.892558 -437.891614 -437.935057 29.016 -1634.755699 -1643.858972 -1652.748892 -1526.544282 25594 gdb_25595 N=COCC1=COC=N1 6.51377 0.768850 0.690650 1.8061 69.27 -0.2496 -0.0016 0.2479 1526.1934 0.113196 -453.963252 -453.955015 -453.954071 -453.998433 27.955 -1525.395313 -1533.557950 -1541.854874 -1424.086495 25595 gdb_25596 c1c[nH]cc1CCC=O 5.91664 0.675860 0.640540 4.1107 80.12 -0.2091 -0.0154 0.1937 1692.7985 0.147923 -401.994952 -401.986123 -401.985179 -402.030194 31.637 -1830.224752 -1840.682817 -1850.758729 -1709.461900 25596 gdb_25597 c1c(nc[nH]1)CCC=O 6.22138 0.692210 0.655290 5.4032 76.21 -0.2257 -0.0133 0.2124 1641.2005 0.136684 -418.057819 -418.049270 -418.048326 -418.092723 30.193 -1721.070189 -1730.814777 -1740.297693 -1606.472613 25597 gdb_25598 c1cocc1CCC=O 6.16662 0.676790 0.634490 2.0411 75.39 -0.2286 -0.0239 0.2047 1673.4299 0.135524 -421.861866 -421.853327 -421.852382 -421.896863 30.123 -1758.983028 -1768.734518 -1778.216806 -1644.804000 25598 gdb_25599 c1c(nco1)CCC=O 6.35721 0.688340 0.653550 2.8839 71.71 -0.2449 -0.0224 0.2224 1623.6151 0.124184 -437.925862 -437.917543 -437.916599 -437.960613 28.845 -1650.536923 -1659.537284 -1668.427204 -1542.580902 25599 gdb_25600 c1c[nH]cc1NCC=O 3.83742 0.992010 0.826420 2.4646 76.12 -0.1854 -0.0215 0.1639 1344.0570 0.136579 -418.034216 -418.025692 -418.024747 -418.068252 31.446 -1706.259094 -1716.019369 -1725.501658 -1591.116840 25600 gdb_25601 c1c(nc[nH]1)NCC=O 4.03107 0.994400 0.829760 1.9815 71.79 -0.1934 -0.0265 0.1670 1317.9741 0.125278 -434.100055 -434.091740 -434.090796 -434.134097 30.034 -1598.969488 -1607.971732 -1616.861652 -1490.208373 25601 gdb_25602 c1cocc1NCC=O 3.88375 0.989450 0.826660 3.5055 71.67 -0.2043 -0.0297 0.1745 1327.2811 0.124162 -437.901607 -437.893385 -437.892441 -437.935527 29.885 -1635.316692 -1644.377922 -1653.267842 -1526.839211 25602 gdb_25603 c1c(nco1)NCC=O 4.08004 0.988520 0.828700 1.8650 67.43 -0.2130 -0.0352 0.1778 1303.6008 0.112736 -453.968233 -453.960128 -453.959183 -454.002286 28.692 -1528.520935 -1536.766403 -1545.062700 -1426.504287 25603 gdb_25604 c1c[nH]cc1OCC=O 6.93661 0.730710 0.663830 3.8828 72.88 -0.2023 -0.0287 0.1735 1584.2643 0.123503 -437.908628 -437.900064 -437.899120 -437.943057 30.504 -1639.722433 -1648.569054 -1657.458974 -1531.564354 25604 gdb_25605 c1c(nc[nH]1)OCC=O 7.24399 0.749330 0.681950 5.4658 68.78 -0.2087 -0.0248 0.1840 1532.9169 0.112186 -453.974722 -453.966307 -453.965363 -454.009832 29.020 -1532.592841 -1540.643782 -1548.940706 -1431.239470 25605 gdb_25606 c1cocc1OCC=O 7.07755 0.729110 0.663780 1.8620 68.42 -0.2222 -0.0372 0.1851 1564.4093 0.111181 -457.775294 -457.767081 -457.766136 -457.809511 28.845 -1568.325086 -1576.503411 -1584.799707 -1466.771540 25606 gdb_25607 c1c(nco1)OCC=O 7.43971 0.744280 0.679450 2.7020 64.50 -0.2302 -0.0353 0.1949 1516.7307 0.099668 -473.840965 -473.832768 -473.831823 -473.876058 27.642 -1460.930058 -1468.229243 -1475.932543 -1366.303584 25607 gdb_25608 c1c[nH]cc1CNC=O 3.82776 1.022580 0.871170 3.0658 75.09 -0.2052 0.0309 0.2361 1304.0611 0.138185 -418.067318 -418.058933 -418.057989 -418.101626 30.576 -1727.030897 -1736.878396 -1746.361312 -1612.059326 25608 gdb_25609 c1c(nc[nH]1)CNC=O 5.65853 0.808700 0.737950 6.0516 72.48 -0.2340 0.0174 0.2514 1466.0563 0.126759 -434.130485 -434.122257 -434.121313 -434.165695 29.113 -1618.064587 -1627.121424 -1636.011344 -1510.036403 25609 gdb_25610 c1cocc1CNC=O 3.81386 1.041120 0.885040 3.8102 70.58 -0.2240 0.0118 0.2358 1271.3177 0.125586 -437.933327 -437.925174 -437.924230 -437.967535 29.204 -1655.221277 -1664.325805 -1673.215725 -1546.924519 25610 gdb_25611 c1c(nco1)CNC=O 4.95725 0.846710 0.780830 3.1250 67.82 -0.2512 -0.0089 0.2423 1397.3697 0.114270 -453.997514 -453.989531 -453.988587 -454.032297 27.809 -1546.895026 -1555.217051 -1563.513975 -1445.336460 25611 gdb_25612 c1c[nH]cc1COC=O 4.26918 0.895740 0.802560 4.2912 71.95 -0.2175 0.0109 0.2284 1383.1286 0.125265 -437.938411 -437.930157 -437.929212 -437.973024 29.450 -1658.411533 -1667.452683 -1676.341975 -1550.368916 25612 gdb_25613 c1c(nc[nH]1)COC=O 4.65594 0.885810 0.790580 4.1367 67.82 -0.2356 0.0069 0.2426 1372.2697 0.113846 -453.999801 -453.991754 -453.990810 -454.034378 28.087 -1548.330139 -1556.612003 -1564.908927 -1446.642306 25613 gdb_25614 c1cocc1COC=O 4.60322 0.873310 0.775140 4.0744 67.82 -0.2367 0.0021 0.2388 1392.6031 0.112620 -457.804053 -457.796020 -457.795076 -457.838675 28.050 -1586.371617 -1594.662894 -1602.959818 -1485.072212 25614 gdb_25615 c1c(nco1)COC=O 4.94690 0.862140 0.770630 2.7046 63.74 -0.2585 -0.0097 0.2488 1378.7779 0.101243 -473.866499 -473.858678 -473.857733 -473.900823 26.791 -1476.952873 -1484.488001 -1492.191302 -1381.843844 25615 gdb_25616 c1ccn(c1)CCC=O 5.84896 0.719870 0.678890 1.5459 80.05 -0.2100 -0.0345 0.1755 1615.8347 0.147830 -401.987390 -401.978687 -401.977743 -402.022624 31.016 -1825.479529 -1836.016660 -1846.092572 -1704.711657 25616 gdb_25617 c1cn(cn1)CCC=O 6.25840 0.713490 0.671730 1.6590 75.25 -0.2302 -0.0415 0.1887 1599.8184 0.136624 -418.046312 -418.037797 -418.036853 -418.081508 29.623 -1713.849443 -1723.615366 -1733.098282 -1599.435100 25617 gdb_25618 CC#Cc1c(cc[nH]1)C 3.31939 0.980420 0.764070 1.5925 95.77 -0.1866 0.0125 0.1991 1496.3769 0.147334 -364.843175 -364.833528 -364.832584 -364.879570 33.925 -1871.659172 -1881.604562 -1891.680474 -1751.875861 25618 gdb_25619 CC#Cc1c(cco1)C 3.33364 0.993430 0.772720 0.8807 91.80 -0.2003 -0.0065 0.1938 1469.8549 0.134769 -384.710185 -384.700846 -384.699901 -384.747066 32.474 -1800.477688 -1809.727798 -1819.210087 -1687.736911 25619 gdb_25620 CC#Cc1c(nc[nH]1)C 3.45304 0.972130 0.765800 3.4066 90.80 -0.2010 0.0020 0.2030 1474.7057 0.136046 -380.904542 -380.895168 -380.894224 -380.940630 32.541 -1761.563345 -1770.790865 -1780.273781 -1647.964763 25620 gdb_25621 CC#Cc1c(nco1)C 3.46585 0.983710 0.773610 2.1321 87.00 -0.2160 -0.0185 0.1974 1449.9899 0.123507 -400.773089 -400.763993 -400.763049 -400.809348 31.180 -1691.346343 -1699.859758 -1708.749678 -1584.592629 25621 gdb_25622 CC#Cc1c(cc[nH]1)N 3.46060 0.981100 0.768850 1.4949 93.03 -0.1693 0.0183 0.1876 1465.6921 0.136690 -380.888936 -380.879592 -380.878648 -380.924045 33.769 -1751.770440 -1761.016785 -1770.499701 -1637.557527 25622 gdb_25623 CC#Cc1c(cco1)N 3.47479 0.993030 0.776810 1.8068 89.22 -0.1824 0.0003 0.1826 1440.2662 0.124233 -400.756504 -400.747513 -400.746568 -400.791655 32.167 -1680.939106 -1689.518409 -1698.407702 -1573.490113 25623 gdb_25624 CC#Cc1c(nc[nH]1)N 3.60663 0.970910 0.769260 2.7718 88.41 -0.1773 0.0089 0.1862 1446.7070 0.125478 -396.954085 -396.945027 -396.944082 -396.989221 32.326 -1644.047852 -1652.584485 -1661.473777 -1536.229256 25624 gdb_25625 CC#Cc1c(nco1)N 3.62097 0.980990 0.776180 2.0231 84.76 -0.1914 -0.0111 0.1803 1423.2695 0.112929 -416.822759 -416.813964 -416.813020 -416.857973 30.936 -1573.910544 -1581.723658 -1590.020582 -1472.878457 25625 gdb_25626 CC#Cc1c(cc[nH]1)O 3.53929 0.981890 0.772360 2.6075 88.56 -0.1812 0.0116 0.1928 1441.9815 0.124213 -400.767113 -400.758032 -400.757088 -400.802236 32.608 -1687.596349 -1696.119176 -1705.009096 -1580.129785 25626 gdb_25627 CC#Cc1c(nc[nH]1)O 3.65423 0.965890 0.767630 2.5828 84.13 -0.1893 0.0041 0.1934 1434.3642 0.113215 -416.832391 -416.823661 -416.822716 -416.867334 30.960 -1579.954710 -1587.808613 -1596.104910 -1478.752569 25627 gdb_25628 CC#Cc1c(nco1)O 3.67297 0.976070 0.774880 0.4295 80.68 -0.2040 -0.0180 0.1860 1410.2501 0.100578 -436.699239 -436.690747 -436.689803 -436.734165 29.602 -1508.671571 -1515.786268 -1523.490196 -1414.196326 25628 gdb_25629 CC#Cc1cc[nH]c1C 3.41989 0.961640 0.757680 2.0732 93.50 -0.1880 0.0263 0.2144 1504.1472 0.147399 -364.843212 -364.833622 -364.832678 -364.879257 33.913 -1871.682389 -1881.663548 -1891.739460 -1751.679451 25629 gdb_25630 CC#Cc1c([nH]cn1)C 3.43298 0.981070 0.770350 3.6752 89.16 -0.1988 0.0165 0.2154 1469.2828 0.136072 -380.901387 -380.892078 -380.891134 -380.937037 32.500 -1759.583554 -1768.851862 -1778.334778 -1645.710123 25630 gdb_25631 CC#Cc1ccoc1C 3.50333 0.954890 0.757450 0.6949 88.75 -0.2040 0.0053 0.2093 1488.0977 0.134790 -384.712148 -384.702812 -384.701868 -384.748691 32.536 -1801.709488 -1810.961481 -1820.444397 -1688.756613 25631 gdb_25632 CC#Cc1c(ocn1)C 3.51649 0.972670 0.769230 2.0326 84.55 -0.2160 -0.0061 0.2100 1455.0023 0.123480 -400.772048 -400.762974 -400.762030 -400.807627 31.213 -1690.693106 -1699.220326 -1708.110246 -1583.512686 25632 gdb_25633 CC#Cc1cc[nH]c1N 3.56804 0.963820 0.764000 2.1102 89.97 -0.1751 0.0339 0.2090 1471.6228 0.136720 -380.889202 -380.879851 -380.878907 -380.924613 33.596 -1751.937357 -1761.179310 -1770.662226 -1637.913952 25633 gdb_25634 CC#Cc1c([nH]cn1)N 3.57593 0.982760 0.776150 3.8441 85.90 -0.1861 0.0251 0.2112 1437.5817 0.125332 -396.946818 -396.937737 -396.936793 -396.982009 32.181 -1639.487744 -1648.009944 -1656.899864 -1531.703661 25634 gdb_25635 CC#Cc1ccoc1N 3.68229 0.956870 0.763810 1.5442 85.78 -0.1802 0.0229 0.2031 1455.5661 0.124088 -400.760463 -400.751400 -400.750456 -400.795725 32.377 -1683.423414 -1691.957537 -1700.847457 -1576.044074 25635 gdb_25636 CC#Cc1c(ocn1)N 3.68670 0.973840 0.774800 3.0441 81.93 -0.1928 0.0112 0.2041 1423.6373 0.112644 -416.819505 -416.810659 -416.809715 -416.854410 31.094 -1571.868629 -1579.649741 -1587.946665 -1470.642643 25636 gdb_25637 CC#Cc1cc[nH]c1O 3.67672 0.965750 0.768520 1.0244 85.44 -0.1795 0.0362 0.2157 1446.9783 0.124221 -400.768745 -400.759683 -400.758739 -400.803796 32.625 -1688.620444 -1697.155194 -1706.045114 -1581.108699 25637 gdb_25638 CC#Cc1c([nH]cn1)O 3.67159 0.983540 0.779510 2.8483 81.47 -0.1917 0.0267 0.2183 1414.6911 0.112843 -416.825279 -416.816484 -416.815540 -416.860128 31.173 -1575.491866 -1583.304981 -1591.601905 -1474.230739 25638 gdb_25639 CC#Cc1cc(c[nH]1)C 6.22966 0.720590 0.651110 1.5892 97.73 -0.1876 0.0106 0.1982 1741.2375 0.147336 -364.842396 -364.832760 -364.831816 -364.878707 33.948 -1871.170342 -1881.122635 -1891.198547 -1751.334321 25639 gdb_25640 CC#Cc1cc(co1)C 6.50895 0.726880 0.659220 0.7426 93.68 -0.2018 -0.0084 0.1934 1711.4996 0.134793 -384.709357 -384.700026 -384.699082 -384.746126 32.490 -1799.958111 -1809.213241 -1818.696157 -1687.147053 25640 gdb_25641 CC#Cc1cc(c[nH]1)N 6.33223 0.724250 0.653130 1.6931 94.44 -0.1727 0.0119 0.1846 1697.8562 0.136379 -380.885870 -380.876361 -380.875417 -380.921989 33.978 -1749.846497 -1758.989303 -1768.472219 -1636.267368 25641 gdb_25642 CC#Cc1cc(co1)N 6.59311 0.731470 0.661710 1.5277 90.33 -0.1885 -0.0067 0.1817 1667.3635 0.123950 -400.753085 -400.743964 -400.743019 -400.788812 32.386 -1678.793653 -1687.291380 -1696.180672 -1571.706105 25642 gdb_25643 CC#Cc1cc(c[nH]1)O 6.42583 0.722370 0.652010 1.6304 89.55 -0.1817 0.0068 0.1885 1669.9615 0.123871 -400.763669 -400.754419 -400.753474 -400.799259 32.945 -1685.435208 -1693.851986 -1702.741279 -1578.261691 25643 gdb_25644 CC#Cc1[nH]cc(n1)C 5.97570 0.754470 0.675520 3.2971 92.76 -0.2028 -0.0035 0.1993 1673.1123 0.135819 -380.902158 -380.892784 -380.891840 -380.938317 32.649 -1760.067364 -1769.294883 -1778.777799 -1646.513335 25644 gdb_25645 CC#Cc1nc(co1)C 6.23800 0.760610 0.683710 1.0647 88.56 -0.2205 -0.0244 0.1961 1644.4270 0.123286 -400.770108 -400.761017 -400.760072 -400.805818 31.305 -1689.475739 -1697.992291 -1706.881583 -1582.377523 25645 gdb_25646 CC#Cc1[nH]cc(n1)N 6.06588 0.760080 0.678910 2.9464 90.06 -0.1812 -0.0022 0.1790 1628.8427 0.125127 -396.949788 -396.940661 -396.939717 -396.985316 32.489 -1641.351446 -1649.844780 -1658.734700 -1533.778833 25646 gdb_25647 CC#Cc1nc(co1)N 6.30642 0.767600 0.687770 1.1845 85.74 -0.1980 -0.0229 0.1751 1598.9486 0.112529 -416.817531 -416.808651 -416.807707 -416.853665 31.150 -1570.629927 -1578.389703 -1586.686627 -1470.175148 25647 gdb_25648 CC#Cc1[nH]cc(n1)O 6.14708 0.759470 0.678830 3.0700 85.24 -0.1934 -0.0089 0.1844 1600.4934 0.112925 -416.830733 -416.821984 -416.821039 -416.865962 31.127 -1578.914300 -1586.756280 -1595.052577 -1477.891627 25648 gdb_25649 CC#Cc1nc(co1)O 6.39698 0.766620 0.687520 1.7087 81.17 -0.2118 -0.0309 0.1809 1571.3188 0.100241 -436.696793 -436.688252 -436.687308 -436.732730 29.797 -1507.136683 -1514.220633 -1521.924561 -1413.295850 25649 gdb_25650 CC#Cc1ccn(c1)C 6.02740 0.730010 0.656590 2.2719 95.37 -0.1918 0.0235 0.2153 1723.4105 0.147381 -364.832433 -364.822856 -364.821911 -364.869164 33.360 -1864.918470 -1874.907786 -1884.983070 -1745.346002 25650 gdb_25651 CC#Cc1cn(cn1)C 6.46226 0.737620 0.667600 3.7685 90.86 -0.2026 0.0126 0.2152 1686.5842 0.136068 -380.890950 -380.881603 -380.880659 -380.927249 31.997 -1753.034243 -1762.278705 -1771.761621 -1639.568065 25651 gdb_25652 CC#Cc1ccc([nH]1)C 5.40597 0.750820 0.664720 1.8551 98.55 -0.1836 0.0107 0.1943 1707.6178 0.147336 -364.844812 -364.835187 -364.834242 -364.881488 33.834 -1872.686404 -1882.645599 -1892.720884 -1753.079423 25652 gdb_25653 CC#Cc1ccc(o1)C 5.27379 0.776590 0.682670 0.1097 94.65 -0.1969 -0.0075 0.1894 1656.8505 0.134681 -384.713828 -384.704520 -384.703575 -384.750044 32.461 -1802.763704 -1812.033266 -1821.515555 -1689.605633 25653 gdb_25654 CC#Cc1ccc([nH]1)N 5.54904 0.752360 0.666460 1.9906 95.21 -0.1710 0.0168 0.1877 1669.0767 0.136483 -380.889421 -380.879976 -380.879031 -380.925496 33.643 -1752.074781 -1761.257748 -1770.740037 -1638.468042 25654 gdb_25655 CC#Cc1ccc(o1)N 5.40613 0.780330 0.685320 1.5693 92.43 -0.1757 0.0041 0.1798 1616.3420 0.123850 -400.761146 -400.752024 -400.751079 -400.796798 32.388 -1683.852003 -1692.349102 -1701.238395 -1576.717391 25655 gdb_25656 CC#Cc1ccc([nH]1)O 5.61971 0.752670 0.666530 1.0843 89.94 -0.1746 0.0172 0.1918 1640.6198 0.123896 -400.768046 -400.758826 -400.757881 -400.804339 32.793 -1688.181815 -1696.617419 -1705.506711 -1581.449437 25656 gdb_25657 CC#Cc1cnc([nH]1)C 5.96095 0.744920 0.667690 3.5533 92.99 -0.2002 0.0004 0.2007 1683.0892 0.135977 -380.905984 -380.896563 -380.895619 -380.942202 32.534 -1762.468213 -1771.666240 -1781.149156 -1648.951207 25657 gdb_25658 CC#Cc1cnc(o1)C 5.78067 0.770210 0.685470 1.9584 89.16 -0.2149 -0.0190 0.1959 1632.9119 0.123350 -400.776172 -400.767024 -400.766080 -400.812406 31.231 -1693.280953 -1701.761737 -1710.651657 -1586.511552 25658 gdb_25659 CC#Cc1cnc(o1)N 5.97960 0.774010 0.688650 2.0034 86.33 -0.1947 -0.0055 0.1892 1591.3500 0.112827 -416.828238 -416.819437 -416.818492 -416.863598 31.012 -1577.348666 -1585.158015 -1593.454311 -1476.408195 25659 gdb_25660 CC#Cc1cnc([nH]1)O 6.27713 0.747310 0.670610 2.2054 84.16 -0.1936 0.0056 0.1992 1614.2459 0.113117 -416.836303 -416.827536 -416.826592 -416.872134 30.980 -1582.409526 -1590.240210 -1598.537134 -1481.764612 25660 gdb_25661 CC#Cc1cnc(o1)O 6.13017 0.772140 0.688720 0.9467 80.76 -0.2089 -0.0132 0.1958 1566.8822 0.100685 -436.704855 -436.696421 -436.695476 -436.740009 29.420 -1512.195661 -1519.346754 -1527.050054 -1417.863488 25661 gdb_25662 CC#Cc1[nH]c(cn1)C 5.76563 0.758210 0.675740 3.7791 93.47 -0.2010 -0.0034 0.1976 1671.0917 0.136023 -380.901791 -380.892453 -380.891509 -380.937872 32.449 -1759.837068 -1769.087178 -1778.570094 -1646.234093 25662 gdb_25663 CC#Cc1ncc(o1)C 5.59317 0.784710 0.694120 1.8341 89.49 -0.2172 -0.0235 0.1937 1620.5342 0.123337 -400.771870 -400.762772 -400.761828 -400.808538 31.181 -1690.581410 -1699.093569 -1707.983489 -1584.084347 25663 gdb_25664 CC#Cc1[nH]c(cn1)N 5.90305 0.760410 0.677750 3.6765 90.21 -0.1879 0.0018 0.1897 1631.9741 0.125129 -396.945667 -396.936501 -396.935557 -396.981277 32.237 -1638.765481 -1647.234343 -1656.124263 -1531.244324 25664 gdb_25665 CC#Cc1ncc(o1)N 5.71367 0.789430 0.697150 2.7400 87.64 -0.1931 -0.0138 0.1794 1579.3116 0.112377 -416.818044 -416.809109 -416.808165 -416.853902 31.155 -1570.951839 -1578.677102 -1586.974026 -1470.323868 25665 gdb_25666 CC#Cc1[nH]c(cn1)O 5.96124 0.761380 0.678010 2.7902 85.18 -0.1919 0.0011 0.1930 1602.8614 0.112550 -416.823217 -416.814295 -416.813351 -416.858511 31.366 -1574.197943 -1581.931364 -1590.228288 -1473.216057 25666 gdb_25667 CC#Cc1cccn1C 3.62592 0.989570 0.785120 1.9983 95.46 -0.1883 0.0090 0.1973 1459.5638 0.147458 -364.834708 -364.825157 -364.824213 -364.871378 33.204 -1866.346053 -1876.351684 -1886.427596 -1746.735307 25667 gdb_25668 CC#Cc1cncn1C 3.67791 0.986210 0.785340 4.0836 89.78 -0.2050 -0.0020 0.2030 1438.8431 0.136295 -380.894145 -380.884808 -380.883864 -380.930788 31.834 -1755.039134 -1764.289872 -1773.772788 -1641.788820 25668 gdb_25669 CC#Cc1nccn1C 3.62489 1.010230 0.797980 3.8450 90.57 -0.2059 -0.0046 0.2014 1425.9098 0.136158 -380.892088 -380.882808 -380.881864 -380.928085 31.867 -1753.748348 -1763.034854 -1772.517770 -1640.092663 25669 gdb_25670 CC#Cc1ccccc1 5.51690 0.824400 0.720450 0.4491 98.07 -0.2197 -0.0210 0.1986 1558.6659 0.137408 -347.607913 -347.599533 -347.598589 -347.642667 30.455 -1872.976941 -1882.829459 -1892.312375 -1759.157476 25670 gdb_25671 CC#Cc1ccncc1 5.84665 0.819700 0.722140 3.1108 92.88 -0.2432 -0.0426 0.2006 1532.2834 0.125867 -363.655094 -363.646862 -363.645918 -363.689847 29.304 -1753.979271 -1763.035481 -1771.925401 -1646.536553 25671 gdb_25672 CC#Cc1cccnc1 5.67540 0.831230 0.728330 2.4918 93.53 -0.2314 -0.0348 0.1966 1524.9843 0.125831 -363.655166 -363.646921 -363.645977 -363.690000 29.353 -1754.024452 -1763.072504 -1771.962424 -1646.632562 25672 gdb_25673 CC#Cc1cnccn1 5.83621 0.851510 0.746550 1.2769 90.16 -0.2424 -0.0556 0.1869 1480.4094 0.113751 -379.697816 -379.689683 -379.688738 -379.732704 28.433 -1632.183539 -1640.412692 -1648.708989 -1531.202909 25673 gdb_25674 CC#Cc1cncnc1 5.87312 0.836100 0.735270 3.1681 88.57 -0.2448 -0.0464 0.1983 1493.4401 0.114077 -379.705165 -379.697010 -379.696066 -379.739960 28.415 -1636.795103 -1645.010451 -1653.307375 -1535.756114 25674 gdb_25675 CC#Cc1ccccn1 5.68241 0.845000 0.739000 1.7817 93.92 -0.2309 -0.0349 0.1961 1512.8114 0.125695 -363.653584 -363.645363 -363.644419 -363.688133 29.368 -1753.031733 -1762.094845 -1770.984765 -1645.461002 25675 gdb_25676 CC#Cc1ncccn1 5.86962 0.866070 0.758270 0.7566 89.27 -0.2455 -0.0453 0.2003 1467.5559 0.113784 -379.701939 -379.693811 -379.692867 -379.736652 28.431 -1634.770759 -1643.003050 -1651.299974 -1533.680314 25676 gdb_25677 CC#Cc1cnccn1 5.83596 0.851540 0.746570 1.2751 90.15 -0.2425 -0.0556 0.1869 1480.3777 0.113758 -379.697823 -379.689697 -379.688753 -379.732489 28.432 -1632.187932 -1640.421478 -1648.718402 -1531.067994 25677 gdb_25678 CC#Cc1ccncn1 6.01942 0.841240 0.741500 3.2001 88.45 -0.2522 -0.0558 0.1964 1485.7055 0.113999 -379.704049 -379.695905 -379.694960 -379.739487 28.342 -1636.094803 -1644.317053 -1652.613350 -1535.459302 25678 gdb_25679 CC#Cc1ncncn1 6.21315 0.863270 0.761550 2.0424 83.61 -0.2667 -0.0677 0.1991 1439.7910 0.102195 -395.755357 -395.747311 -395.746367 -395.790261 27.411 -1519.686863 -1527.081430 -1534.785358 -1425.093647 25679 gdb_25680 CC#CC1=CNC(=N)O1 5.92305 0.777410 0.690180 3.5847 87.02 -0.1890 -0.0114 0.1776 1584.3705 0.112105 -416.814081 -416.805186 -416.804242 -416.849548 31.221 -1568.465021 -1576.215384 -1584.512308 -1467.591694 25680 gdb_25681 CC#Cc1c[nH]c(=O)[nH]1 6.09958 0.754280 0.674100 4.0192 83.85 -0.1905 -0.0046 0.1859 1603.8453 0.112957 -416.851875 -416.842981 -416.842037 -416.888111 31.265 -1592.181096 -1599.932087 -1608.229011 -1491.790323 25681 gdb_25682 CC#Cc1c[nH]c(=O)o1 6.01833 0.776320 0.690590 4.9334 80.51 -0.2085 -0.0177 0.1908 1560.0876 0.100442 -436.722323 -436.713773 -436.712829 -436.757470 29.760 -1523.156988 -1530.235290 -1537.939218 -1428.820423 25682 gdb_25683 CC#CC1=COC(=N)N1 6.31441 0.755880 0.677930 4.0173 84.16 -0.1919 -0.0140 0.1779 1605.8328 0.111906 -416.812750 -416.803723 -416.802779 -416.849189 31.433 -1567.629806 -1575.297339 -1583.594263 -1467.366418 25683 gdb_25684 CC#CC1=COC(=N)O1 6.21371 0.777870 0.694330 4.3175 80.60 -0.2154 -0.0260 0.1894 1561.6329 0.099811 -436.682372 -436.673919 -436.672975 -436.717509 29.503 -1498.087376 -1505.226546 -1512.930474 -1403.744536 25684 gdb_25685 CC#Cc1coc(=O)[nH]1 6.38661 0.753830 0.677100 5.5204 78.29 -0.2128 -0.0198 0.1930 1581.9123 0.100409 -436.721720 -436.713114 -436.712170 -436.757834 29.847 -1522.778600 -1529.821761 -1537.525689 -1429.048836 25685 gdb_25686 CC#Cc1coc(=O)o1 6.29624 0.775720 0.693630 5.5062 74.94 -0.2332 -0.0332 0.2000 1538.5673 0.088003 -456.591228 -456.583005 -456.582061 -456.626243 28.227 -1453.164634 -1459.559579 -1466.670511 -1365.482802 25686 gdb_25687 CC#Cc1cc([nH]c1)C 6.13149 0.715810 0.646140 2.1717 95.15 -0.1887 0.0257 0.2145 1749.4863 0.147323 -364.842325 -364.832683 -364.831739 -364.878800 33.971 -1871.125789 -1881.074317 -1891.150229 -1751.392679 25687 gdb_25688 CC#Cc1c[nH]c(n1)C 5.90195 0.748330 0.669680 3.3667 90.57 -0.1990 0.0164 0.2154 1682.6949 0.135786 -380.902893 -380.893468 -380.892523 -380.939394 32.705 -1760.528583 -1769.724100 -1779.206388 -1647.189162 25688 gdb_25689 CC#Cc1cc([nH]c1)N 6.29979 0.716640 0.647620 1.8820 90.82 -0.1825 0.0276 0.2101 1709.4440 0.136435 -380.886775 -380.877256 -380.876312 -380.923537 33.683 -1750.414393 -1759.550924 -1769.033840 -1637.238752 25689 gdb_25690 CC#Cc1c[nH]c(n1)N 6.04325 0.752710 0.673060 3.2172 86.72 -0.1879 0.0188 0.2067 1639.2286 0.125175 -396.951781 -396.942657 -396.941712 -396.987369 32.425 -1642.602071 -1651.097288 -1659.986581 -1535.067109 25690 gdb_25691 CC#Cc1cc([nH]c1)O 6.41682 0.716970 0.647520 1.2474 86.00 -0.1816 0.0256 0.2073 1678.3499 0.123807 -400.765196 -400.755930 -400.754986 -400.800860 33.020 -1686.393414 -1694.800153 -1703.690073 -1579.266333 25691 gdb_25692 CC#Cc1c[nH]c(n1)O 6.15447 0.752350 0.673210 2.0343 81.71 -0.1951 0.0143 0.2094 1610.6813 0.112926 -416.833199 -416.824426 -416.823482 -416.868508 31.181 -1580.461738 -1588.288657 -1596.585581 -1479.489264 25692 gdb_25693 CC#Cc1cc(oc1)C 6.52938 0.714330 0.649090 0.5970 90.12 -0.2057 0.0041 0.2098 1726.5828 0.134761 -384.711404 -384.702052 -384.701107 -384.748004 32.572 -1801.242622 -1810.484574 -1819.966863 -1688.325515 25693 gdb_25694 CC#Cc1coc(n1)C 6.27879 0.745430 0.671900 1.0299 85.61 -0.2175 -0.0064 0.2110 1661.8546 0.123234 -400.773276 -400.764107 -400.763163 -400.809411 31.396 -1691.463687 -1699.931294 -1708.821214 -1584.632162 25694 gdb_25695 CC#Cc1cc(oc1)N 6.73245 0.717910 0.651880 1.5478 86.41 -0.1859 0.0101 0.1960 1682.0129 0.123810 -400.757628 -400.748415 -400.747471 -400.793721 32.569 -1681.644426 -1690.084422 -1698.974342 -1574.786546 25695 gdb_25696 CC#Cc1coc(n1)N 6.47162 0.750930 0.676110 1.4677 81.84 -0.2016 0.0011 0.2027 1616.1631 0.112692 -416.824541 -416.815716 -416.814772 -416.859890 31.177 -1575.028765 -1582.823054 -1591.119978 -1474.081392 25696 gdb_25697 CC#Cc1c[nH]cc1C 3.37591 0.966370 0.758370 1.7969 92.63 -0.1928 0.0250 0.2177 1501.2790 0.147338 -364.840993 -364.831342 -364.830398 -364.877635 34.055 -1870.289947 -1880.232827 -1890.308739 -1750.661631 25697 gdb_25698 CC#Cc1c[nH]cc1N 3.53581 0.970190 0.765720 1.7313 89.76 -0.1789 0.0260 0.2049 1466.8273 0.136585 -380.885755 -380.876355 -380.875411 -380.920845 33.990 -1749.774334 -1758.985538 -1768.468454 -1635.549498 25698 gdb_25699 CC#Cc1c[nH]cc1O 3.63445 0.972810 0.771100 1.7934 85.71 -0.1938 0.0185 0.2122 1440.6227 0.124255 -400.764815 -400.755753 -400.754809 -400.799782 32.727 -1686.154334 -1694.689083 -1703.579003 -1578.589878 25699 gdb_25700 CC#Cc1cocc1C 3.39564 0.963160 0.757390 1.1073 87.37 -0.2108 0.0029 0.2137 1484.9819 0.134926 -384.707983 -384.698647 -384.697703 -384.744452 32.556 -1799.095913 -1808.347906 -1817.830822 -1686.096603 25700 gdb_25701 CC#Cc1cocc1N 3.56521 0.967420 0.765240 1.9721 84.48 -0.1970 0.0037 0.2007 1449.6115 0.124236 -400.752834 -400.743791 -400.742847 -400.787754 32.409 -1678.636148 -1687.182821 -1696.072741 -1571.042200 25701 gdb_25702 CC#CCc1ccc[nH]1 4.53338 0.817300 0.709540 2.1932 86.99 -0.1946 0.0486 0.2432 1592.5653 0.148024 -364.829375 -364.820142 -364.819198 -364.865496 32.787 -1862.999547 -1873.204726 -1883.280638 -1743.044299 25702 gdb_25703 CC#CCc1ccco1 4.22773 0.794250 0.741960 0.4097 83.15 -0.2167 0.0190 0.2357 1575.9956 0.135387 -384.696542 -384.687503 -384.686559 -384.733162 31.472 -1791.916583 -1801.354946 -1810.837862 -1679.012026 25703 gdb_25704 CC#CCc1cnc[nH]1 4.62987 0.809630 0.711610 4.1325 82.40 -0.2157 0.0345 0.2502 1569.9179 0.136843 -380.888253 -380.879248 -380.878304 -380.924190 31.344 -1751.341851 -1760.800922 -1770.283838 -1637.648515 25704 gdb_25705 CC#CCc1cnco1 4.38353 0.792490 0.739670 2.0830 78.65 -0.2396 0.0030 0.2426 1552.5017 0.124213 -400.756842 -400.748014 -400.747070 -400.793032 30.125 -1681.151204 -1689.832791 -1698.722711 -1574.354193 25705 gdb_25706 CC#CCc1[nH]ccn1 4.84893 0.826740 0.712520 3.8861 82.22 -0.2142 0.0391 0.2533 1558.6469 0.136640 -380.891869 -380.882828 -380.881884 -380.928346 31.473 -1753.610924 -1763.047404 -1772.530320 -1640.256443 25706 gdb_25707 CC#CCc1ncco1 4.43779 0.810550 0.748340 1.5782 78.58 -0.2391 0.0043 0.2433 1537.2184 0.124030 -400.758522 -400.749654 -400.748710 -400.795461 30.241 -1682.205419 -1690.861906 -1699.751826 -1575.878412 25707 gdb_25708 CC#CCc1cc[nH]c1 4.79734 0.776270 0.673690 1.7877 86.25 -0.2004 0.0500 0.2504 1650.9235 0.147858 -364.826841 -364.817515 -364.816571 -364.863260 33.040 -1861.409440 -1871.556260 -1881.632172 -1741.641189 25708 gdb_25709 CC#CCc1c[nH]cn1 5.01397 0.781290 0.681630 3.4299 81.95 -0.2177 0.0348 0.2526 1616.3131 0.136549 -380.889327 -380.880264 -380.879319 -380.925570 31.622 -1752.015796 -1761.438471 -1770.920759 -1638.514478 25709 gdb_25710 CC#CCc1ccoc1 4.41323 0.760420 0.699430 0.8494 82.08 -0.2219 0.0206 0.2425 1622.8787 0.135487 -384.693714 -384.684691 -384.683746 -384.730080 31.488 -1790.141987 -1799.590390 -1809.072679 -1677.078043 25710 gdb_25711 CC#CCc1cocn1 5.06041 0.781350 0.682530 1.6355 77.59 -0.2398 0.0057 0.2455 1596.3072 0.124097 -400.757917 -400.749112 -400.748167 -400.793705 30.250 -1681.825776 -1690.521796 -1699.411089 -1574.776506 25711 gdb_25712 CC#CCn1cccc1 4.03139 0.784880 0.773610 2.1561 86.73 -0.2009 0.0348 0.2358 1572.9040 0.147747 -364.818207 -364.808993 -364.808049 -364.855183 32.371 -1855.991527 -1866.208628 -1876.284540 -1736.572799 25712 gdb_25713 CC#CCn1ccnc1 4.52404 0.788660 0.734640 4.2745 82.23 -0.2213 0.0267 0.2479 1567.9989 0.136614 -380.877795 -380.868803 -380.867859 -380.914482 30.939 -1744.779362 -1754.246590 -1763.729506 -1631.556658 25713 gdb_25714 Cc1cc[nH]c1C(=O)C 2.54971 1.544270 0.973320 3.9787 83.80 -0.2170 -0.0312 0.1858 1195.0199 0.147308 -402.022280 -402.013149 -402.012205 -402.056536 33.148 -1847.373318 -1857.641876 -1867.717788 -1725.991742 25714 gdb_25715 Cc1ccoc1C(=O)C 2.55273 1.567240 0.982840 3.0119 79.54 -0.2352 -0.0456 0.1896 1174.0032 0.134762 -421.891199 -421.882303 -421.881359 -421.925404 31.771 -1777.389750 -1786.917219 -1796.400135 -1662.713735 25715 gdb_25716 Cc1c([nH]cn1)C(=O)C 2.64092 1.515800 0.974720 4.4153 78.98 -0.2339 -0.0428 0.1911 1176.8818 0.135941 -418.082111 -418.073173 -418.072228 -418.116557 31.832 -1736.313638 -1745.814124 -1755.296413 -1621.428663 25716 gdb_25717 Cc1c(ocn1)C(=O)C 2.65053 1.548380 0.989330 2.3461 74.60 -0.2534 -0.0571 0.1963 1150.9152 0.123326 -437.952638 -437.943945 -437.943001 -437.986605 30.574 -1667.339104 -1676.104777 -1684.994697 -1558.891116 25717 gdb_25718 CC(=O)c1c(cc[nH]1)N 2.65435 1.558760 0.989060 3.5497 81.69 -0.1887 -0.0216 0.1671 1156.0025 0.136672 -418.076710 -418.067950 -418.067005 -418.110047 32.949 -1732.924462 -1742.536645 -1752.018933 -1617.343579 25718 gdb_25719 CC(=O)c1c(cco1)N 2.66047 1.595600 1.004350 3.0935 77.32 -0.2060 -0.0338 0.1722 1129.2368 0.124245 -437.946434 -437.937935 -437.936991 -437.979975 31.362 -1663.446038 -1672.333448 -1681.223368 -1554.730731 25719 gdb_25720 CC(=O)c1c(nc[nH]1)N 2.76191 1.544970 0.997520 3.5460 76.86 -0.1982 -0.0291 0.1691 1131.1412 0.125325 -434.141095 -434.132534 -434.131589 -434.174334 31.667 -1624.722457 -1633.570334 -1642.459627 -1515.457453 25720 gdb_25721 CC(=O)c1c(nco1)N 2.76634 1.576720 1.011020 1.7702 72.62 -0.2159 -0.0430 0.1729 1106.5693 0.112739 -454.011409 -454.002983 -454.002039 -454.044991 30.303 -1555.614264 -1563.658302 -1571.955226 -1453.302059 25721 gdb_25722 CC(=O)c1c(cc[nH]1)O 2.72264 1.571290 1.002550 4.8072 76.93 -0.2094 -0.0356 0.1737 1126.7553 0.124669 -437.958187 -437.949858 -437.948914 -437.991460 30.800 -1670.821151 -1679.815238 -1688.705158 -1561.937672 25722 gdb_25723 CC(=O)c1c(cco1)O 2.72523 1.607930 1.017620 2.9530 72.63 -0.2277 -0.0492 0.1785 1100.5664 0.112218 -457.826149 -457.818094 -457.817150 -457.859824 29.163 -1600.237056 -1608.514527 -1616.811451 -1498.343400 25723 gdb_25724 CC(=O)c1c(nc[nH]1)O 2.82642 1.563340 1.012950 5.7840 71.88 -0.2224 -0.0459 0.1765 1100.9853 0.113490 -454.019367 -454.011339 -454.010395 -454.052335 29.301 -1560.607980 -1568.901767 -1577.198691 -1457.910485 25724 gdb_25725 CC(=O)c1c(nco1)O 2.82631 1.595580 1.026300 3.4183 67.70 -0.2418 -0.0609 0.1808 1076.8402 0.100916 -473.887631 -473.879782 -473.878838 -473.920889 27.901 -1490.213393 -1497.730951 -1505.434879 -1394.435440 25725 gdb_25726 Cc1cc[nH]c1C(=O)N 2.59706 1.535390 0.986050 4.0760 79.49 -0.2161 -0.0149 0.2012 1163.1377 0.137595 -418.088916 -418.080297 -418.079353 -418.122424 32.201 -1740.583837 -1750.284498 -1759.767414 -1625.110258 25726 gdb_25727 Cc1c([nH]cn1)C(=O)N 2.69455 1.521130 0.992820 4.8101 74.64 -0.2313 -0.0247 0.2066 1138.9707 0.126111 -434.149171 -434.140748 -434.139804 -434.182515 30.967 -1629.790220 -1638.724693 -1647.614613 -1520.591104 25727 gdb_25728 Cc1ccoc1C(=O)N 2.61059 1.587510 0.993260 3.2042 74.77 -0.2309 -0.0241 0.2068 1136.9387 0.124113 -437.961753 -437.952757 -437.951812 -437.996933 31.689 -1673.058848 -1681.634386 -1690.523679 -1565.372029 25728 gdb_25729 Cc1c(ocn1)C(=N)N 2.67405 1.573350 0.997480 3.4255 75.47 -0.2279 -0.0271 0.2009 1134.7008 0.125361 -434.116626 -434.108144 -434.107200 -434.150164 31.152 -1609.367940 -1618.265390 -1627.155310 -1500.290560 25729 gdb_25730 Cc1c(ocn1)C(=O)N 2.70784 1.569760 0.999850 3.3725 70.22 -0.2492 -0.0361 0.2130 1113.7101 0.112816 -454.023205 -454.014529 -454.013585 -454.057145 30.456 -1563.016360 -1570.903521 -1579.200445 -1460.928803 25730 gdb_25731 c1nc(c(o1)C(=N)N)N 2.77783 1.602570 1.017680 2.3669 73.29 -0.1970 -0.0175 0.1795 1091.1634 0.114977 -450.173242 -450.165242 -450.164298 -450.205613 30.706 -1496.290818 -1504.601547 -1512.898471 -1392.858509 25731 gdb_25732 NC(=[NH2+])C1=C([O-])C=CN1 2.76831 1.566760 1.003770 5.4655 80.49 -0.1804 -0.0225 0.1580 1116.2943 0.126655 -434.117808 -434.109773 -434.108829 -434.150007 31.522 -1610.109655 -1619.287602 -1628.177522 -1500.192041 25732 gdb_25733 NC(=[NH2+])C1=C([O-])N=CN1 2.87878 1.554520 1.012220 7.6262 75.42 -0.1926 -0.0302 0.1624 1091.6170 0.115150 -450.182708 -450.174731 -450.173787 -450.214949 30.589 -1502.230818 -1510.555980 -1518.852904 -1398.716933 25733 gdb_25734 c1nc(c(o1)C(=N)N)O 2.83882 1.630770 1.036270 5.1042 68.37 -0.2162 -0.0292 0.1870 1057.2628 0.102722 -470.053396 -470.045831 -470.044887 -470.085482 28.654 -1433.357313 -1441.052456 -1448.756384 -1336.483728 25734 gdb_25735 c1c[nH]c(c1N)C(=O)N 2.71116 1.564750 0.999530 3.3314 77.18 -0.1869 -0.0083 0.1786 1122.2692 0.127029 -434.141591 -434.133410 -434.132466 -434.174001 31.936 -1625.033702 -1634.120032 -1643.009952 -1515.248492 25735 gdb_25736 c1coc(c1N)C(=O)N 2.71746 1.611240 1.012820 2.9229 72.57 -0.2015 -0.0160 0.1855 1094.7357 0.114070 -454.014440 -454.006257 -454.005313 -454.046998 31.053 -1557.516244 -1565.712766 -1574.009690 -1454.561469 25736 gdb_25737 c1[nH]c(c(n1)N)C(=O)N 2.82065 1.550900 1.006840 3.8785 72.54 -0.1959 -0.0156 0.1803 1097.9985 0.115558 -450.205802 -450.197764 -450.196820 -450.238217 30.774 -1516.722511 -1525.009395 -1533.306319 -1413.317813 25737 gdb_25738 c1nc(c(o1)C(=O)N)N 2.82412 1.592990 1.019400 2.3593 68.15 -0.2110 -0.0265 0.1845 1071.9398 0.102556 -470.079226 -470.071125 -470.070181 -470.111840 29.993 -1449.565870 -1456.924668 -1464.628596 -1353.023611 25738 gdb_25739 c1c[nH]c(c1O)C(=O)N 2.78901 1.580710 1.012250 5.1094 72.59 -0.2054 -0.0183 0.1872 1092.2346 0.114812 -454.023447 -454.015654 -454.014710 -454.055627 30.104 -1563.168217 -1571.609468 -1579.906392 -1459.976245 25739 gdb_25740 c1[nH]c(c(n1)O)C(=O)N 2.89933 1.572530 1.021710 6.5213 67.73 -0.2173 -0.0274 0.1899 1066.7915 0.103368 -470.084944 -470.077309 -470.076364 -470.117125 28.847 -1453.153967 -1460.805184 -1468.508484 -1356.339996 25740 gdb_25741 c1nc(c(o1)C(=O)N)O 2.88998 1.614890 1.035990 4.6892 63.34 -0.2341 -0.0396 0.1945 1040.7934 0.090382 -489.957017 -489.949219 -489.948275 -489.989833 27.899 -1385.149561 -1391.809942 -1398.920874 -1295.471623 25741 gdb_25742 Cc1c(cc[nH]1)C(=O)C 2.60665 1.486090 0.957760 3.9302 82.21 -0.2124 -0.0186 0.1938 1209.3365 0.147558 -402.024114 -402.015043 -402.014098 -402.058528 33.008 -1848.524170 -1858.830378 -1868.905662 -1727.241740 25742 gdb_25743 Cc1c(nc[nH]1)C(=O)C 2.61962 1.535920 0.979950 4.6549 77.96 -0.2306 -0.0260 0.2046 1173.5779 0.136122 -418.085632 -418.076773 -418.075829 -418.119675 31.720 -1738.523097 -1748.073157 -1757.556073 -1623.385236 25743 gdb_25744 Cc1c(cco1)C(=O)C 2.67183 1.475710 0.962000 2.4897 77.51 -0.2290 -0.0354 0.1936 1189.9231 0.134782 -421.891281 -421.882453 -421.881509 -421.925319 31.795 -1777.441205 -1787.011345 -1796.494261 -1662.660397 25744 gdb_25745 Cc1c(nco1)C(=O)C 2.68490 1.521690 0.983010 2.2781 73.37 -0.2479 -0.0434 0.2046 1155.8082 0.123349 -437.954352 -437.945699 -437.944755 -437.988205 30.583 -1668.414654 -1677.205428 -1686.095348 -1559.895130 25745 gdb_25746 CC(=O)c1cc[nH]c1N 2.72351 1.514710 0.980610 3.7927 79.57 -0.1867 -0.0093 0.1774 1163.2999 0.136858 -418.078451 -418.069833 -418.068889 -418.111555 32.656 -1734.016955 -1743.718244 -1753.201160 -1618.289863 25746 gdb_25747 CC(=O)c1c([nH]cn1)N 2.72718 1.567660 1.002860 4.7586 75.66 -0.2028 -0.0162 0.1866 1128.0556 0.125378 -434.138806 -434.130322 -434.129378 -434.172178 31.330 -1623.286089 -1632.182284 -1641.072204 -1514.104543 25747 gdb_25748 CC(=O)c1ccoc1N 2.80683 1.506730 0.987030 2.0442 75.36 -0.1970 -0.0177 0.1793 1142.2092 0.124027 -437.949997 -437.941556 -437.940611 -437.983062 31.543 -1665.681852 -1674.605658 -1683.494950 -1556.667851 25748 gdb_25749 CC(=O)c1c(ocn1)N 2.80708 1.555740 1.007780 2.6637 71.52 -0.2140 -0.0250 0.1890 1108.8754 0.112508 -454.011294 -454.002948 -454.002004 -454.044607 30.359 -1555.542100 -1563.636339 -1571.933263 -1453.061095 25749 gdb_25750 CC(=O)c1cc[nH]c1O 2.81832 1.533060 0.999090 3.1573 74.78 -0.2006 -0.0219 0.1787 1129.6534 0.124559 -437.964229 -437.956073 -437.955129 -437.997226 30.467 -1674.612561 -1683.715206 -1692.605126 -1565.555889 25750 gdb_25751 CC(=O)c1c([nH]cn1)O 2.81202 1.587380 1.020980 3.1515 70.87 -0.2186 -0.0296 0.1890 1095.1382 0.113164 -454.022408 -454.014379 -454.013435 -454.055866 29.168 -1562.516235 -1570.809394 -1579.106318 -1460.126219 25751 gdb_25752 Cc1c(cc[nH]1)C(=O)N 2.67090 1.497960 0.970550 3.7621 77.99 -0.2094 0.0051 0.2145 1170.9384 0.137430 -418.092873 -418.084157 -418.083213 -418.126549 32.539 -1743.066890 -1752.706683 -1762.189599 -1627.698733 25752 gdb_25753 Cc1c(cco1)C(=O)N 2.73574 1.489230 0.974760 3.0891 73.53 -0.2261 -0.0125 0.2136 1151.4326 0.124652 -437.960548 -437.952043 -437.951099 -437.994068 31.316 -1672.302700 -1681.186345 -1690.076265 -1563.574215 25753 gdb_25754 Cc1c(nc[nH]1)C(=O)N 2.67300 1.564390 0.992960 4.0879 73.67 -0.2271 0.0016 0.2287 1132.9241 0.126008 -434.159079 -434.150469 -434.149525 -434.192539 31.339 -1636.007579 -1644.824708 -1653.714628 -1526.881254 25754 gdb_25755 Cc1c(nco1)C(=N)N 2.70402 1.551810 0.993310 1.3020 74.35 -0.2235 -0.0120 0.2115 1136.7913 0.125569 -434.121730 -434.113349 -434.112405 -434.154922 31.012 -1612.570746 -1621.531574 -1630.421494 -1503.276248 25755 gdb_25756 Cc1c(nco1)C(=O)N 2.73857 1.549730 0.995820 2.2774 69.38 -0.2464 -0.0193 0.2271 1115.4614 0.113307 -454.027835 -454.019458 -454.018514 -454.061082 30.147 -1565.921727 -1573.996512 -1582.293436 -1463.399306 25756 gdb_25757 c1nc(c(o1)N)C(=N)N 2.81314 1.585930 1.016050 1.4642 72.14 -0.1969 0.0090 0.2059 1091.1829 0.114873 -450.176960 -450.169009 -450.168065 -450.209203 30.660 -1498.623896 -1506.965374 -1515.262298 -1395.111267 25757 gdb_25758 NC(=[NH2+])C1=C([O-])OC=C1 2.91375 1.516260 0.999710 5.9188 74.84 -0.1837 -0.0181 0.1656 1104.0774 0.114166 -454.012997 -454.005123 -454.004178 -454.045115 30.672 -1556.610748 -1565.001171 -1573.297467 -1453.379870 25758 gdb_25759 NC(=[NH2+])C1=C([O-])OC=N1 2.89165 1.576310 1.022600 4.9294 70.91 -0.1992 -0.0250 0.1743 1068.5011 0.103158 -470.081061 -470.073398 -470.072453 -470.113072 29.283 -1450.717349 -1458.350996 -1466.054297 -1353.796702 25759 gdb_25760 c1c[nH]c(c1C(=O)N)N 2.79397 1.524820 0.988700 3.0489 75.13 -0.1833 0.0142 0.1975 1128.2519 0.126681 -434.146111 -434.137802 -434.136858 -434.178697 32.237 -1627.870043 -1636.876052 -1645.765972 -1518.195275 25760 gdb_25761 c1[nH]c(c(n1)C(=O)N)N 2.77909 1.591490 1.013690 3.6988 71.00 -0.1993 0.0117 0.2110 1090.2596 0.115224 -450.210570 -450.202246 -450.201301 -450.243478 30.962 -1519.714474 -1527.821890 -1536.118187 -1416.619138 25761 gdb_25762 c1coc(c1C(=O)N)N 2.87748 1.518070 0.995460 2.0515 71.10 -0.1932 0.0058 0.1990 1106.8760 0.113982 -454.017480 -454.009411 -454.008467 -454.049902 31.031 -1559.423871 -1567.691930 -1575.988854 -1456.383756 25762 gdb_25763 c1nc(c(o1)N)C(=O)N 2.85973 1.578890 1.018280 1.8308 67.13 -0.2099 0.0019 0.2118 1071.4079 0.102366 -470.082400 -470.074241 -470.073297 -470.115209 29.969 -1451.557584 -1458.879986 -1466.583914 -1355.137688 25763 gdb_25764 c1c[nH]c(c1C(=O)N)O 2.89699 1.545370 1.008010 3.2425 70.45 -0.1936 0.0073 0.2009 1093.5349 0.114240 -454.032721 -454.024812 -454.023868 -454.064986 30.331 -1568.987736 -1577.356196 -1585.653120 -1465.849101 25764 gdb_25765 NC1=C([NH+]=CN1)C([O-])=O 2.78496 1.608120 1.021430 11.6742 68.02 -0.2024 -0.0443 0.1582 1063.7084 0.103226 -470.050657 -470.043048 -470.042104 -470.082902 28.453 -1431.638566 -1439.306098 -1447.010026 -1334.864755 25765 gdb_25766 Cc1cc([nH]c1)C(=O)C 4.11791 1.017190 0.824070 4.2253 85.25 -0.2176 -0.0330 0.1847 1389.8137 0.147194 -402.021248 -402.012032 -402.011088 -402.055748 33.232 -1846.725729 -1856.940948 -1867.016860 -1725.497265 25766 gdb_25767 Cc1cc(oc1)C(=O)C 4.23269 1.031170 0.837750 3.3004 80.56 -0.2343 -0.0471 0.1873 1359.3532 0.134651 -421.889858 -421.880919 -421.879974 -421.924075 31.844 -1776.548260 -1786.048746 -1795.531035 -1661.879775 25767 gdb_25768 CC(=O)c1cc(c[nH]1)N 4.16653 1.026030 0.828400 4.4148 82.51 -0.1930 -0.0310 0.1620 1347.8648 0.136281 -418.065449 -418.056419 -418.055474 -418.099301 33.255 -1725.858083 -1735.300838 -1744.783127 -1610.600367 25768 gdb_25769 CC(=O)c1cc(co1)N 4.27196 1.041870 0.842770 3.8483 77.74 -0.2107 -0.0453 0.1654 1316.8685 0.123813 -437.934184 -437.925465 -437.924521 -437.967906 31.756 -1655.759053 -1664.508411 -1673.398331 -1547.157325 25769 gdb_25770 CC(=O)c1cc(c[nH]1)O 4.20076 1.024640 0.827990 2.9442 77.70 -0.2070 -0.0362 0.1708 1321.0188 0.123874 -437.943172 -437.934442 -437.933498 -437.976730 32.096 -1661.399103 -1670.141559 -1679.031479 -1552.694464 25770 gdb_25771 Cc1c[nH]c(n1)C(=O)C 3.90686 1.097920 0.866210 2.3123 80.54 -0.2301 -0.0472 0.1829 1316.2275 0.135812 -418.088442 -418.079445 -418.078501 -418.123082 31.778 -1740.286397 -1749.749861 -1759.232777 -1625.523159 25771 gdb_25772 Cc1coc(n1)C(=O)C 4.17830 1.083170 0.869420 4.2200 75.94 -0.2512 -0.0627 0.1885 1305.0592 0.122906 -437.945225 -437.936477 -437.935532 -437.979305 30.806 -1662.687379 -1671.418540 -1680.307832 -1554.310300 25772 gdb_25773 CC(=O)c1[nH]cc(n1)N 3.95457 1.110390 0.872520 2.9269 78.50 -0.2006 -0.0446 0.1561 1274.3213 0.125165 -434.136519 -434.127833 -434.126888 -434.170338 31.589 -1621.850976 -1630.620415 -1639.509707 -1512.949927 25773 gdb_25774 CC(=O)c1nc(co1)N 4.21778 1.098230 0.876850 4.3476 73.69 -0.2186 -0.0606 0.1580 1261.3407 0.112155 -453.993491 -453.984989 -453.984045 -454.027058 30.678 -1544.370558 -1552.366905 -1560.663829 -1442.048940 25774 gdb_25775 CC(=O)c1[nH]cc(n1)O 3.99024 1.109930 0.873030 1.0961 73.60 -0.2166 -0.0514 0.1653 1248.3083 0.112935 -454.016784 -454.008465 -454.007521 -454.050285 30.211 -1558.987125 -1567.098306 -1575.395230 -1456.624092 25775 gdb_25776 CC(=O)c1nc(co1)O 4.25128 1.098220 0.877480 2.7918 69.01 -0.2374 -0.0687 0.1688 1235.1330 0.099935 -473.872320 -473.864178 -473.863233 -473.905614 29.225 -1480.605603 -1487.939301 -1495.642601 -1384.850240 25776 gdb_25777 Cc1cc([nH]c1)C(=O)N 4.24066 1.018130 0.833890 4.3015 80.48 -0.2152 -0.0153 0.1999 1352.4641 0.137415 -418.088046 -418.079360 -418.078416 -418.121625 32.325 -1740.037904 -1749.696522 -1759.179438 -1624.608878 25777 gdb_25778 Cc1c[nH]c(n1)C(=O)N 4.10466 1.103630 0.874490 1.5837 75.29 -0.2261 -0.0206 0.2055 1278.0470 0.125759 -434.161086 -434.152415 -434.151470 -434.194699 31.413 -1637.266990 -1646.045841 -1654.935133 -1528.236674 25778 gdb_25779 Cc1cc(oc1)C(=N)N 4.31103 1.045580 0.846500 2.4350 81.07 -0.2136 -0.0168 0.1968 1339.8458 0.136735 -418.053982 -418.045313 -418.044369 -418.087492 32.400 -1718.662437 -1728.331723 -1737.814639 -1603.190114 25779 gdb_25780 Cc1cc(oc1)C(=O)N 4.36849 1.039120 0.843830 3.4694 75.53 -0.2304 -0.0253 0.2051 1321.7670 0.124004 -437.960412 -437.951380 -437.950435 -437.995242 31.771 -1672.217359 -1680.770306 -1689.659599 -1564.310911 25780 gdb_25781 Cc1coc(n1)C(=N)N 4.07360 1.125860 0.888180 2.2732 76.36 -0.2324 -0.0309 0.2015 1272.3485 0.125308 -434.116074 -434.107645 -434.106701 -434.149333 31.133 -1609.021555 -1617.952263 -1626.842183 -1499.769100 25781 gdb_25782 Cc1coc(n1)C(=O)N 4.30171 1.092860 0.876190 4.8570 70.98 -0.2486 -0.0413 0.2073 1267.8181 0.112434 -454.016034 -454.007337 -454.006393 -454.050017 30.670 -1558.516493 -1566.390476 -1574.687400 -1456.455919 25782 gdb_25783 c1c(coc1C(=N)N)N 4.37626 1.047830 0.846960 3.9895 77.01 -0.2044 -0.0204 0.1840 1300.2762 0.125974 -434.098459 -434.089962 -434.089018 -434.131882 32.293 -1597.967984 -1606.856021 -1615.745941 -1488.818441 25783 gdb_25784 c1c(nc(o1)C(=N)N)N 4.25461 1.118800 0.887190 4.2670 72.74 -0.2129 -0.0345 0.1784 1237.1109 0.114690 -450.165275 -450.157051 -450.156107 -450.198137 31.039 -1491.291454 -1499.461621 -1507.758545 -1388.167252 25784 gdb_25785 c1c(nc(o1)C(=N)N)O 4.29227 1.118280 0.887650 2.4129 68.41 -0.2283 -0.0429 0.1854 1211.3053 0.102396 -470.043947 -470.036062 -470.035117 -470.076562 29.659 -1427.427980 -1434.922320 -1442.625621 -1330.886348 25785 gdb_25786 c1c(c[nH]c1C(=O)N)N 4.28900 1.027340 0.838450 4.0023 77.46 -0.1907 -0.0142 0.1764 1310.5399 0.126534 -434.132195 -434.123708 -434.122764 -434.165208 32.292 -1619.137627 -1628.031940 -1636.921860 -1509.730806 25786 gdb_25787 c1c(coc1C(=O)N)N 4.40645 1.050170 0.848940 3.7277 72.37 -0.2069 -0.0237 0.1832 1279.4790 0.113378 -454.004405 -453.995777 -453.994833 -454.037846 31.621 -1551.219191 -1559.136472 -1567.433396 -1448.818507 25787 gdb_25788 c1c(c[nH]c1C(=O)N)O 4.32786 1.025640 0.837440 3.1272 72.81 -0.2042 -0.0194 0.1848 1284.2321 0.114025 -454.009803 -454.001560 -454.000615 -454.042611 31.231 -1554.606484 -1562.765356 -1571.061653 -1451.808587 25788 gdb_25789 c1c(nc([nH]1)C(=O)N)N 4.15477 1.115750 0.880510 2.3863 72.73 -0.1967 -0.0188 0.1778 1236.7667 0.114977 -450.208628 -450.200168 -450.199223 -450.241709 31.314 -1518.495851 -1526.517926 -1534.814223 -1415.509074 25789 gdb_25790 c1c(nc(o1)C(=O)N)N 4.33936 1.108340 0.883680 4.7060 68.18 -0.2155 -0.0394 0.1760 1224.3804 0.101666 -470.064031 -470.055569 -470.054625 -470.097521 30.560 -1440.030871 -1447.163138 -1454.867066 -1344.038309 25790 gdb_25791 c1c(nc([nH]1)C(=O)N)O 4.19570 1.114700 0.880720 1.2457 68.12 -0.2122 -0.0258 0.1864 1211.0768 0.102721 -470.088748 -470.080646 -470.079702 -470.121523 29.981 -1455.541011 -1462.899182 -1470.603110 -1359.099780 25791 gdb_25792 c1c(nc(o1)C(=O)N)O 4.37604 1.108290 0.884330 3.5596 63.79 -0.2342 -0.0478 0.1864 1198.2536 0.089447 -489.942953 -489.934860 -489.933916 -489.976134 29.119 -1376.324275 -1382.799540 -1389.910472 -1286.875377 25792 gdb_25793 Cc1ccc([nH]1)C(=O)C 3.92198 1.065700 0.846810 2.3398 85.87 -0.2138 -0.0325 0.1813 1358.8765 0.147447 -402.030808 -402.021640 -402.020696 -402.065509 32.853 -1852.724715 -1862.970055 -1873.045967 -1731.622381 25793 gdb_25794 Cc1ccc(o1)C(=O)C 3.70414 1.125870 0.872760 3.8370 81.43 -0.2288 -0.0452 0.1836 1304.4666 0.134531 -421.894651 -421.885714 -421.884770 -421.928897 31.818 -1779.555911 -1789.057652 -1798.540568 -1664.905624 25794 gdb_25795 CC(=O)c1ccc([nH]1)N 3.99193 1.074010 0.851740 3.5235 83.87 -0.1910 -0.0234 0.1676 1318.7477 0.136497 -418.077447 -418.068405 -418.067461 -418.112892 32.827 -1733.386936 -1742.822161 -1752.305077 -1619.128842 25795 gdb_25796 CC(=O)c1ccc(o1)N 3.77263 1.135820 0.878410 5.2861 79.96 -0.2019 -0.0334 0.1685 1265.0219 0.123768 -437.943863 -437.935176 -437.934232 -437.977498 31.756 -1661.832712 -1670.602150 -1679.492070 -1553.176391 25796 gdb_25797 CC(=O)c1ccc([nH]1)O 4.02389 1.074050 0.852260 3.6841 78.10 -0.2034 -0.0277 0.1758 1293.4988 0.124125 -437.955184 -437.946494 -437.945550 -437.989287 31.664 -1668.936742 -1677.704297 -1686.594217 -1560.574095 25797 gdb_25798 Cc1[nH]c(cn1)C(=O)C 4.12319 1.062600 0.853840 0.7591 80.10 -0.2341 -0.0436 0.1905 1332.8041 0.135986 -418.090105 -418.081068 -418.080124 -418.124982 31.634 -1741.329945 -1750.768308 -1760.251224 -1626.715426 25798 gdb_25799 Cc1ncc(o1)C(=O)C 3.89791 1.118510 0.878570 3.5661 75.84 -0.2507 -0.0568 0.1939 1281.3530 0.123068 -437.954692 -437.945889 -437.944945 -437.988984 30.664 -1668.628007 -1677.324654 -1686.214574 -1560.383960 25799 gdb_25800 CC(=O)c1cnc(o1)N 3.98910 1.128950 0.885240 4.8777 73.83 -0.2234 -0.0439 0.1794 1240.7841 0.112576 -454.008600 -454.000166 -453.999222 -454.042018 30.486 -1553.851591 -1561.890609 -1570.187533 -1451.436475 25800 gdb_25801 CC(=O)c1cnc([nH]1)O 4.26274 1.071130 0.860610 1.4924 72.24 -0.2254 -0.0405 0.1848 1266.5078 0.113215 -454.021213 -454.012883 -454.011939 -454.055102 29.968 -1561.766362 -1569.870641 -1578.167565 -1459.646802 25801 gdb_25802 Cc1cnc([nH]1)C(=O)C 4.09425 1.079910 0.863640 2.7990 81.26 -0.2293 -0.0459 0.1834 1324.1343 0.136034 -418.088621 -418.079674 -418.078730 -418.123140 31.605 -1740.398722 -1749.893560 -1759.376476 -1625.559554 25802 gdb_25803 Cc1cnc(o1)C(=O)C 4.08027 1.110270 0.882300 3.0483 76.76 -0.2483 -0.0606 0.1877 1289.7427 0.123069 -437.950904 -437.942127 -437.941183 -437.985147 30.653 -1666.251003 -1674.963966 -1683.853886 -1557.976208 25803 gdb_25804 CC(=O)c1[nH]c(cn1)N 4.15764 1.089310 0.868910 3.9556 79.44 -0.2061 -0.0385 0.1676 1283.8689 0.125026 -434.134071 -434.125237 -434.124293 -434.169363 31.541 -1620.314834 -1628.991401 -1637.881321 -1512.338106 25804 gdb_25805 CC(=O)c1ncc(o1)N 4.13787 1.123660 0.889190 4.2307 75.85 -0.2168 -0.0502 0.1667 1247.9431 0.112118 -453.999540 -453.990937 -453.989993 -454.033521 30.673 -1548.166359 -1556.099328 -1564.396252 -1446.104531 25805 gdb_25806 Cc1ccc([nH]1)C(=O)N 3.94975 1.065920 0.852700 4.7583 81.14 -0.2109 -0.0149 0.1960 1322.5255 0.137434 -418.090558 -418.081889 -418.080945 -418.124172 32.209 -1741.614206 -1751.283493 -1760.766409 -1626.207144 25806 gdb_25807 Cc1ccc(o1)C(=O)N 3.90931 1.123600 0.877540 4.1016 76.32 -0.2251 -0.0244 0.2006 1273.1803 0.123995 -437.964788 -437.955837 -437.954893 -437.999155 31.705 -1674.963338 -1683.567114 -1692.457034 -1566.766354 25807 gdb_25808 Cc1cnc([nH]1)C(=O)N 4.19206 1.093680 0.872100 1.7616 75.91 -0.2249 -0.0199 0.2050 1282.5846 0.125951 -434.161071 -434.152431 -434.151486 -434.194596 31.259 -1637.257577 -1646.055881 -1654.945173 -1528.172040 25808 gdb_25809 Cc1cnc(o1)C(=N)N 4.12210 1.131140 0.893770 1.6262 77.09 -0.2300 -0.0297 0.2003 1266.2549 0.125360 -434.118235 -434.109817 -434.108873 -434.151473 31.031 -1610.377602 -1619.315212 -1628.205132 -1501.111970 25809 gdb_25810 Cc1cnc(o1)C(=O)N 4.17654 1.124330 0.890770 2.9759 71.66 -0.2450 -0.0386 0.2064 1249.3003 0.112850 -454.022724 -454.014164 -454.013220 -454.056434 30.345 -1562.714528 -1570.674480 -1578.971404 -1460.482644 25810 gdb_25811 Cc1[nH]c(cn1)C(=O)N 4.17318 1.060540 0.859250 5.5036 75.76 -0.2297 -0.0246 0.2051 1297.9136 0.125902 -434.150003 -434.141448 -434.140504 -434.183873 31.023 -1630.312308 -1639.163950 -1648.053870 -1521.443261 25811 gdb_25812 CC1=[NH+]C=C(N1)C([O-])=O 4.07305 1.106940 0.875180 12.9160 70.79 -0.1933 -0.0400 0.1534 1252.5846 0.113187 -453.998882 -453.990605 -453.989661 -454.032996 29.197 -1547.753459 -1555.890995 -1564.187919 -1445.775088 25812 gdb_25813 Cc1ncc(o1)C(=N)N 4.02562 1.132250 0.889170 4.1100 76.83 -0.2255 -0.0270 0.1985 1264.7325 0.125132 -434.119199 -434.110646 -434.109702 -434.152817 31.245 -1610.982520 -1619.835417 -1628.725337 -1501.955342 25813 gdb_25814 Cc1ncc(o1)C(=O)N 4.11886 1.117130 0.883620 4.4508 71.21 -0.2471 -0.0361 0.2110 1249.5197 0.112552 -454.025151 -454.016352 -454.015408 -454.059446 30.547 -1564.237492 -1572.047469 -1580.344393 -1462.372701 25814 gdb_25815 NC(=[NH2+])C1=CC=C([O-])N1 4.00873 1.077340 0.851980 6.5927 86.96 -0.1810 -0.0341 0.1468 1280.2421 0.126266 -434.120120 -434.111653 -434.110709 -434.153152 32.358 -1611.560456 -1620.467319 -1629.357239 -1502.165557 25815 gdb_25816 NC(=[NH2+])C1=CC=C([O-])O1 3.96939 1.131140 0.884180 6.7329 83.83 -0.1900 -0.0430 0.1471 1230.4606 0.114064 -454.004009 -453.996006 -453.995062 -454.036459 30.802 -1550.970697 -1559.280171 -1567.577095 -1447.948152 25816 gdb_25817 c1c(oc(n1)N)C(=N)N 4.12204 1.134920 0.891600 3.9805 73.44 -0.2118 -0.0206 0.1912 1227.0958 0.114857 -450.172052 -450.163882 -450.162937 -450.205183 30.802 -1495.544082 -1503.748135 -1512.044431 -1392.588681 25817 gdb_25818 NC(=[NH2+])C1=CN=C(O)[N-]1 4.21714 1.102130 0.876430 5.9572 78.98 -0.1895 -0.0355 0.1540 1237.0079 0.115392 -450.178621 -450.170607 -450.169663 -450.211026 30.840 -1499.666189 -1507.968133 -1516.265057 -1396.255216 25818 gdb_25819 c1c(oc(n1)O)C(=N)N 4.17852 1.140670 0.896670 2.8609 68.69 -0.2199 -0.0215 0.1984 1201.7650 0.102466 -470.048129 -470.040283 -470.039339 -470.080782 29.440 -1430.052223 -1437.571036 -1445.274964 -1333.534436 25819 gdb_25820 c1c(oc(n1)C(=N)N)N 4.17275 1.140520 0.897390 4.0837 74.14 -0.2104 -0.0257 0.1847 1224.8547 0.114648 -450.167714 -450.159456 -450.158512 -450.200600 30.985 -1492.821948 -1500.970780 -1509.267704 -1389.712807 25820 gdb_25821 NC(=[NH2+])C1=NC=C([O-])N1 4.19545 1.094470 0.872560 6.4097 85.19 -0.1857 -0.0482 0.1375 1242.1597 0.114682 -450.180100 -450.171862 -450.170918 -450.212849 31.279 -1500.594275 -1508.755657 -1517.052581 -1397.399165 25821 gdb_25822 c1cc([nH]c1C(=O)N)N 4.02166 1.073720 0.856560 5.5880 78.45 -0.1930 -0.0091 0.1839 1283.8268 0.126663 -434.136447 -434.128032 -434.127087 -434.169394 32.007 -1621.805796 -1630.745289 -1639.634581 -1512.357558 25822 gdb_25823 c1cc(oc1C(=O)N)N 3.97995 1.132230 0.882470 5.1739 74.41 -0.1993 -0.0146 0.1846 1234.9108 0.113578 -454.012265 -454.003863 -454.002918 -454.045267 31.393 -1556.151411 -1564.210510 -1572.506806 -1453.475251 25823 gdb_25824 c1cc([nH]c1C(=O)N)O 4.05420 1.074960 0.857260 4.4821 73.25 -0.2004 -0.0097 0.1907 1257.7144 0.114125 -454.014868 -454.006693 -454.005749 -454.047595 31.040 -1557.784817 -1565.986360 -1574.283284 -1454.936092 25824 gdb_25825 c1c(oc(n1)N)C(=O)N 4.21445 1.126500 0.889650 5.2964 68.77 -0.2210 -0.0238 0.1972 1209.9513 0.102330 -470.077586 -470.069392 -470.068447 -470.110466 30.172 -1448.536756 -1455.837195 -1463.540496 -1352.161413 25825 gdb_25826 c1c([nH]c(n1)O)C(=O)N 4.31881 1.070070 0.865310 4.4553 67.74 -0.2214 -0.0206 0.2008 1231.9055 0.103152 -470.081202 -470.073378 -470.072434 -470.113736 29.392 -1450.805828 -1458.338446 -1466.042374 -1354.213368 25826 gdb_25827 c1c([nH]c(n1)C(=O)N)N 4.25939 1.101390 0.876640 2.7995 73.23 -0.2034 -0.0141 0.1893 1244.0123 0.114885 -450.205512 -450.196958 -450.196013 -450.238850 31.216 -1516.540533 -1524.503623 -1532.799919 -1413.715026 25827 gdb_25828 c1c(oc(n1)C(=O)N)N 4.23726 1.137000 0.897230 3.6052 69.86 -0.2132 -0.0289 0.1843 1208.5336 0.101739 -470.070131 -470.061620 -470.060676 -470.103887 30.437 -1443.858676 -1450.960195 -1458.664123 -1348.033032 25828 gdb_25829 NC1=C[NH+]=C(N1)C([O-])=O 3.52937 0.811240 0.660630 4.4405 65.41 -0.2024 0.0503 0.2527 1557.4249 0.100822 -470.052745 -470.043318 -470.042373 -470.089688 31.235 -1432.948804 -1439.475526 -1447.178826 -1339.123031 25829 gdb_25830 NC1=[NH+]C=C(N1)C([O-])=O 4.14029 1.122200 0.883660 13.5434 66.88 -0.1900 -0.0151 0.1749 1209.3296 0.101766 -470.046281 -470.038209 -470.037265 -470.079171 29.607 -1428.892586 -1436.269582 -1443.973510 -1332.523519 25830 gdb_25831 CC(=O)c1ccccc1 3.69637 1.215810 0.920110 2.9030 84.20 -0.2461 -0.0531 0.1931 1232.2667 0.137633 -384.785010 -384.777229 -384.776284 -384.817607 29.622 -1847.431049 -1857.658818 -1867.141107 -1732.002024 25831 gdb_25832 CC(=O)c1ccncc1 3.83867 1.208200 0.924230 2.2860 78.84 -0.2573 -0.0730 0.1843 1207.0645 0.125901 -400.830006 -400.822327 -400.821383 -400.862650 28.583 -1727.062273 -1736.464868 -1745.354788 -1618.040114 25832 gdb_25833 CC(=O)c1cccnc1 3.75996 1.232590 0.933650 0.8141 79.40 -0.2518 -0.0647 0.1871 1199.6282 0.125974 -400.831617 -400.823930 -400.822986 -400.864221 28.596 -1728.073190 -1737.470765 -1746.360685 -1619.025931 25833 gdb_25834 CC(=O)c1cnccn1 3.82646 1.280200 0.964910 2.8170 75.48 -0.2458 -0.0793 0.1665 1154.8920 0.113689 -416.876822 -416.869134 -416.868190 -416.909631 27.841 -1607.835563 -1616.343330 -1624.640254 -1505.294317 25834 gdb_25835 CC(=O)c1cncnc1 3.84568 1.244510 0.945750 2.3303 74.28 -0.2612 -0.0767 0.1845 1169.7922 0.114099 -416.879719 -416.872075 -416.871131 -416.912422 27.736 -1609.653456 -1618.188834 -1626.485758 -1507.045695 25835 gdb_25836 CC(=O)c1ccccn1 3.75153 1.268240 0.953330 2.9540 79.69 -0.2432 -0.0629 0.1803 1183.8054 0.125696 -400.834994 -400.827240 -400.826296 -400.867744 28.704 -1730.192288 -1739.547819 -1748.437739 -1621.236645 25836 gdb_25837 CC(=O)c1ncccn1 3.83469 1.301030 0.977230 4.3418 74.75 -0.2455 -0.0719 0.1736 1148.0001 0.113517 -416.877249 -416.869514 -416.868569 -416.910382 27.917 -1608.103509 -1616.581783 -1624.878080 -1505.765576 25837 gdb_25838 CC(=O)c1cnccn1 3.82649 1.280130 0.964880 2.8167 75.48 -0.2458 -0.0793 0.1665 1154.9326 0.113689 -416.876823 -416.869135 -416.868191 -416.909630 27.841 -1607.836190 -1616.343957 -1624.640881 -1505.293690 25838 gdb_25839 CC(=O)c1ccncn1 3.89156 1.262170 0.958630 0.5569 74.12 -0.2538 -0.0832 0.1707 1158.3075 0.113895 -416.882984 -416.875304 -416.874360 -416.915794 27.762 -1611.702273 -1620.215060 -1628.511984 -1509.161655 25839 gdb_25840 CC(=O)c1ncncn1 3.97522 1.296370 0.983440 2.5169 69.07 -0.2601 -0.0936 0.1665 1122.3637 0.101816 -432.928271 -432.920594 -432.919650 -432.961516 26.980 -1491.516102 -1499.141591 -1506.845519 -1395.625824 25840 gdb_25841 c1cnc(nc1)C(=N)N 3.90803 1.330680 0.993800 4.5821 76.38 -0.2258 -0.0552 0.1706 1121.5062 0.116290 -413.054210 -413.046857 -413.045913 -413.086192 28.099 -1558.273019 -1566.990374 -1575.287298 -1454.852634 25841 gdb_25842 c1ncnc(n1)C(=N)N 4.05910 1.326680 1.001560 3.0747 71.69 -0.2451 -0.0719 0.1732 1098.4396 0.104101 -429.099329 -429.091992 -429.091048 -429.131522 27.271 -1437.981427 -1445.819642 -1453.523570 -1341.070819 25842 gdb_25843 c1ccc(cc1)C(=O)N 3.82641 1.217600 0.934450 3.3886 79.90 -0.2470 -0.0357 0.2113 1194.7745 0.127468 -400.854736 -400.847246 -400.846302 -400.886953 29.080 -1742.580570 -1752.101764 -1760.991684 -1633.290465 25843 gdb_25844 c1cnccc1C(=O)N 3.97866 1.210090 0.939400 3.3242 74.85 -0.2569 -0.0562 0.2006 1169.1450 0.115713 -416.900411 -416.893000 -416.892056 -416.932700 28.084 -1622.637873 -1631.319460 -1639.616384 -1519.770322 25844 gdb_25845 c1cc(cnc1)C(=O)N 3.90175 1.234690 0.947010 1.7717 75.26 -0.2527 -0.0478 0.2049 1162.8187 0.115753 -416.901648 -416.894223 -416.893279 -416.933921 28.121 -1623.414101 -1632.086903 -1640.383827 -1520.536511 25845 gdb_25846 c1cnc(cn1)C(=O)N 3.96110 1.298010 0.977640 3.6815 71.56 -0.2475 -0.0693 0.1782 1114.7585 0.103718 -432.951692 -432.944348 -432.943404 -432.983823 27.280 -1506.212990 -1514.047440 -1521.751368 -1409.623667 25846 gdb_25847 c1c(cncn1)C(=O)N 3.98936 1.246370 0.960680 3.4121 70.36 -0.2611 -0.0606 0.2006 1132.6559 0.103906 -432.949853 -432.942485 -432.941541 -432.982172 27.238 -1505.059001 -1512.878391 -1520.582319 -1408.587650 25847 gdb_25848 c1ccnc(c1)C(=O)N 3.88546 1.285110 0.965700 3.0438 75.58 -0.2438 -0.0478 0.1960 1143.6277 0.115693 -416.910190 -416.902765 -416.901821 -416.942316 28.152 -1628.774283 -1637.447085 -1645.744009 -1525.804449 25848 gdb_25849 c1cnc(nc1)C(=O)N 3.98060 1.316550 0.989340 4.8421 70.94 -0.2442 -0.0582 0.1860 1109.2140 0.103489 -432.951697 -432.944266 -432.943322 -432.984148 27.405 -1506.216128 -1513.995984 -1521.699912 -1409.827608 25849 gdb_25850 c1cnc(cn1)C(=O)N 3.96109 1.298010 0.977640 3.6815 71.56 -0.2475 -0.0693 0.1782 1114.7582 0.103718 -432.951692 -432.944348 -432.943404 -432.983823 27.281 -1506.212990 -1514.047440 -1521.751368 -1409.623667 25850 gdb_25851 c1cncnc1C(=O)N 4.03496 1.279900 0.971680 1.5655 70.35 -0.2546 -0.0688 0.1859 1117.6492 0.104014 -432.958657 -432.951363 -432.950419 -432.990731 27.123 -1510.583590 -1518.449416 -1526.153344 -1413.958500 25851 gdb_25852 c1ncnc(n1)C(=O)N 4.13034 1.313100 0.996350 3.5157 65.54 -0.2586 -0.0812 0.1774 1082.9840 0.091866 -449.003079 -448.995764 -448.994820 -449.035467 26.404 -1389.854624 -1396.818091 -1403.929023 -1299.803945 25852 gdb_25853 CC(=O)C1=CNC(=N)O1 4.16951 1.106990 0.879550 5.0720 74.89 -0.2139 -0.0524 0.1615 1252.3474 0.112006 -453.991813 -453.983294 -453.982349 -454.025961 30.425 -1543.317597 -1551.303277 -1559.599573 -1441.360563 25853 gdb_25854 CC(=O)c1c[nH]c(=O)[nH]1 4.19900 1.078770 0.862880 4.9137 72.59 -0.2147 -0.0509 0.1638 1260.9751 0.112963 -454.034991 -454.026536 -454.025592 -454.069320 30.286 -1570.412181 -1578.438021 -1586.734945 -1468.568725 25854 gdb_25855 CC(=O)c1c[nH]c(=O)o1 4.21160 1.105300 0.880340 6.7240 68.37 -0.2390 -0.0593 0.1798 1229.8517 0.100223 -473.898454 -473.890237 -473.889292 -473.932183 29.070 -1497.004923 -1504.291558 -1511.994858 -1401.522526 25855 gdb_25856 CC(=O)C1=COC(=N)O1 4.26109 1.111580 0.886480 5.4975 68.60 -0.2410 -0.0679 0.1731 1230.8788 0.099433 -473.857222 -473.849027 -473.848083 -473.891085 28.952 -1471.131472 -1478.431912 -1486.135840 -1375.733161 25856 gdb_25857 CC(=O)c1coc(=O)[nH]1 4.28650 1.082080 0.868650 4.2429 67.14 -0.2380 -0.0665 0.1714 1239.7661 0.100265 -473.902889 -473.894662 -473.893718 -473.936924 29.047 -1499.787926 -1507.068285 -1514.772213 -1404.497546 25857 gdb_25858 CC(=O)c1coc(=O)o1 4.29890 1.108980 0.886440 5.4401 62.96 -0.2670 -0.0753 0.1917 1208.8488 0.087632 -493.765438 -493.757469 -493.756524 -493.799112 27.688 -1425.807125 -1432.360829 -1439.471133 -1337.027779 25858 gdb_25859 NC(=[NH2+])C1=C[N-]C(=N)O1 4.13036 1.133720 0.893390 6.8771 85.77 -0.1903 -0.0489 0.1413 1226.5931 0.114820 -450.156709 -450.148689 -450.147745 -450.189237 30.606 -1485.916212 -1494.214391 -1502.511315 -1382.582422 25859 gdb_25860 NC(=[NH2+])C1=CNC(=O)[N-]1 4.12907 1.121970 0.884130 10.0232 82.11 -0.1581 -0.0481 0.1100 1224.2986 0.114122 -450.172331 -450.164093 -450.163149 -450.205009 31.578 -1495.719157 -1503.880539 -1512.177463 -1392.479494 25860 gdb_25861 NC(=[NH2+])C1=COC(=N)[N-]1 2.88253 1.149180 0.826440 5.8330 83.93 -0.1971 -0.0267 0.1704 1307.3151 0.111478 -450.155649 -450.146358 -450.145414 -450.189649 34.165 -1485.251052 -1492.751667 -1501.048591 -1382.840956 25861 gdb_25862 NC(=[NH2+])C1=COC(=O)[N-]1 2.98149 1.137100 0.826690 7.2821 76.38 -0.2031 -0.0337 0.1695 1282.6184 0.100657 -470.066525 -470.057576 -470.056632 -470.100369 32.306 -1441.595878 -1448.422549 -1456.126477 -1345.825455 25862 gdb_25863 NC(=O)C1=CNC(=N)O1 4.19056 1.132500 0.891550 0.7494 69.53 -0.2092 -0.0275 0.1817 1204.1936 0.101568 -470.065923 -470.057525 -470.056581 -470.099346 30.336 -1441.218118 -1448.390546 -1456.094474 -1345.183513 25863 gdb_25864 c1c([nH]c(=O)[nH]1)C(=O)N 4.30200 1.088040 0.869910 5.8291 67.59 -0.2095 -0.0303 0.1792 1223.1122 0.102796 -470.101514 -470.093479 -470.092535 -470.134383 29.944 -1463.551791 -1470.952005 -1478.655933 -1367.169546 25864 gdb_25865 c1c(oc(=O)[nH]1)C(=O)N 4.23056 1.132590 0.893410 0.9374 63.52 -0.2330 -0.0340 0.1990 1180.7718 0.090039 -489.974289 -489.966325 -489.965380 -490.007166 28.802 -1395.987897 -1402.544111 -1409.654415 -1306.348236 25865 gdb_25866 NC(=O)C1=COC(=N)O1 4.28717 1.138710 0.899730 0.4044 63.91 -0.2370 -0.0420 0.1950 1181.9140 0.089352 -489.932771 -489.924899 -489.923955 -489.965600 28.596 -1369.934978 -1376.548923 -1383.659855 -1280.265197 25866 gdb_25867 c1c([nH]c(=O)o1)C(=O)N 4.39654 1.092210 0.876000 5.4991 62.45 -0.2327 -0.0442 0.1884 1201.3930 0.090047 -489.970397 -489.962525 -489.961581 -490.003332 28.739 -1393.545632 -1400.159577 -1407.270509 -1303.942367 25867 gdb_25868 c1c(oc(=O)o1)C(=O)N 4.33267 1.133980 0.898750 2.1884 58.61 -0.2611 -0.0497 0.2114 1161.2690 0.077515 -509.840608 -509.832960 -509.832016 -509.873290 27.346 -1324.372805 -1330.238759 -1336.756695 -1241.348344 25868 gdb_25869 [O-]C(=O)C1=CNC(=[NH2+])N1 4.14029 1.122200 0.883660 13.5434 66.88 -0.1900 -0.0151 0.1749 1209.3307 0.101766 -470.046281 -470.038209 -470.037265 -470.079171 29.606 -1428.892586 -1436.269582 -1443.973510 -1332.523519 25869 gdb_25870 Cc1cc(c[nH]1)C(=O)C 4.15532 1.004600 0.817240 5.2458 83.08 -0.2144 -0.0183 0.1961 1397.6206 0.147357 -402.022895 -402.013738 -402.012794 -402.057198 33.167 -1847.759236 -1858.011478 -1868.087390 -1726.407153 25870 gdb_25871 Cc1[nH]cc(n1)C(=O)C 3.91084 1.082250 0.856640 5.0257 78.47 -0.2296 -0.0248 0.2049 1324.3053 0.135825 -418.086265 -418.077291 -418.076347 -418.120610 31.904 -1738.920310 -1748.398206 -1757.881122 -1623.971957 25871 gdb_25872 CC(=O)c1cc([nH]c1)N 4.22019 1.009210 0.820900 4.7536 79.13 -0.2011 -0.0174 0.1836 1358.3481 0.136496 -418.067756 -418.058744 -418.057800 -418.101799 32.885 -1727.305746 -1736.759797 -1746.242713 -1612.167885 25872 gdb_25873 CC(=O)c1c[nH]c(n1)N 3.97477 1.091980 0.862540 5.3754 74.96 -0.2103 -0.0229 0.1874 1283.6395 0.125198 -434.135168 -434.126507 -434.125563 -434.168742 31.641 -1621.003212 -1629.788338 -1638.678258 -1511.948423 25873 gdb_25874 CC(=O)c1cc([nH]c1)O 4.26774 1.011220 0.821690 4.0736 74.51 -0.2019 -0.0203 0.1816 1328.8297 0.123881 -437.946376 -437.937607 -437.936662 -437.980085 32.119 -1663.409642 -1672.127625 -1681.016917 -1554.799757 25874 gdb_25875 CC(=O)c1c[nH]c(n1)O 4.02269 1.092080 0.863440 4.0594 70.10 -0.2212 -0.0282 0.1929 1257.3022 0.112955 -454.016094 -454.007791 -454.006847 -454.049364 30.351 -1558.554143 -1566.675365 -1574.972289 -1456.046156 25875 gdb_25876 Cc1cc(co1)C(=O)C 4.29203 1.005330 0.822870 2.7471 78.19 -0.2307 -0.0366 0.1941 1374.9980 0.134650 -421.890409 -421.881467 -421.880523 -421.924637 31.885 -1776.894017 -1786.392621 -1795.875537 -1662.232435 25876 gdb_25877 Cc1nc(co1)C(=O)C 4.05475 1.077330 0.860210 3.1642 73.62 -0.2469 -0.0433 0.2036 1305.7763 0.123064 -437.954015 -437.945236 -437.944291 -437.988202 30.757 -1668.203184 -1676.914891 -1685.804184 -1559.893248 25877 gdb_25878 CC(=O)c1cc(oc1)N 4.36754 1.014210 0.828140 3.2996 74.80 -0.2012 -0.0333 0.1679 1332.2488 0.123726 -437.936961 -437.928171 -437.927226 -437.970865 31.846 -1657.501645 -1666.206450 -1675.095742 -1549.014124 25878 gdb_25879 CC(=O)c1coc(n1)N 4.13200 1.089800 0.867570 4.2183 70.12 -0.2228 -0.0389 0.1839 1262.7838 0.112497 -454.005469 -453.997034 -453.996090 -454.038887 30.576 -1551.886860 -1559.925251 -1568.222175 -1449.471744 25879 gdb_25880 Cc1cc(c[nH]1)C(=O)N 4.26746 1.008690 0.824670 5.2621 78.70 -0.2109 0.0016 0.2124 1359.8986 0.137259 -418.090525 -418.081741 -418.080797 -418.124295 32.601 -1741.593499 -1751.190621 -1760.673537 -1626.284327 25880 gdb_25881 Cc1cc(co1)C(=O)N 4.41804 1.008780 0.830660 3.0721 73.97 -0.2272 -0.0173 0.2099 1337.3551 0.124578 -437.958503 -437.949942 -437.948998 -437.992158 31.329 -1671.019444 -1679.867948 -1688.757868 -1562.375673 25881 gdb_25882 Cc1[nH]cc(n1)C(=O)N 4.11297 1.087660 0.864830 4.7305 74.04 -0.2267 0.0023 0.2290 1286.4336 0.125589 -434.159382 -434.150567 -434.149623 -434.193417 31.591 -1636.197715 -1644.886204 -1653.776124 -1527.432207 25882 gdb_25883 Cc1nc(co1)C(=N)N 4.17120 1.096340 0.873670 2.3864 74.77 -0.2220 -0.0120 0.2100 1283.6241 0.125271 -434.121902 -434.113389 -434.112445 -434.155403 31.214 -1612.678677 -1621.556675 -1630.446595 -1503.578080 25883 gdb_25884 Cc1nc(co1)C(=O)N 4.26750 1.083340 0.868680 3.4963 69.54 -0.2470 -0.0197 0.2273 1267.5735 0.112968 -454.027337 -454.018798 -454.017854 -454.061000 30.355 -1565.609227 -1573.582356 -1581.879280 -1463.347850 25884 gdb_25885 c1c(nc(o1)N)C(=N)N 4.24679 1.101030 0.878070 4.4054 70.33 -0.2120 -0.0110 0.2010 1242.8984 0.114787 -450.172080 -450.163894 -450.162950 -450.205107 31.021 -1495.561652 -1503.755665 -1512.052589 -1392.540990 25885 gdb_25886 NC(=[NH2+])C1=COC([O-])=C1 3.25213 1.053800 0.804490 7.1552 81.98 -0.1787 -0.0297 0.1490 1327.1205 0.110993 -453.976034 -453.966763 -453.965819 -454.009938 34.132 -1533.416133 -1540.929926 -1549.226850 -1431.305986 25886 gdb_25887 c1c(c[nH]c1N)C(=O)N 4.33742 1.012810 0.828290 4.8467 74.67 -0.1990 0.0028 0.2018 1321.1213 0.126375 -434.135335 -434.126685 -434.125741 -434.168855 32.324 -1621.108006 -1629.900034 -1638.789954 -1512.019331 25887 gdb_25888 c1c(nc([nH]1)N)C(=O)N 4.18223 1.097380 0.870690 5.2033 70.39 -0.2077 0.0044 0.2121 1245.9978 0.114914 -450.208057 -450.199513 -450.198569 -450.241379 31.380 -1518.137544 -1526.106908 -1534.403832 -1415.301996 25888 gdb_25889 c1c(c[nH]c1O)C(=O)N 4.38885 1.015030 0.829020 4.0643 70.08 -0.1984 0.0002 0.1986 1291.6057 0.113799 -454.013864 -454.005481 -454.004537 -454.046944 31.578 -1557.154798 -1565.225819 -1573.522743 -1454.527584 25889 gdb_25890 c1c(nc([nH]1)O)C(=O)N 4.23578 1.096860 0.871250 4.0085 65.62 -0.2184 -0.0010 0.2174 1220.1370 0.102657 -470.088782 -470.080591 -470.079647 -470.121789 30.111 -1455.562346 -1462.864669 -1470.568597 -1359.266698 25890 gdb_25891 c1c(coc1N)C(=O)N 4.49974 1.016630 0.836780 2.8841 70.53 -0.1981 -0.0125 0.1856 1294.6930 0.113665 -454.005079 -453.996684 -453.995740 -454.038332 31.283 -1551.642132 -1559.705622 -1568.002546 -1449.123476 25891 gdb_25892 c1c(nc(o1)N)C(=O)N 4.35071 1.095950 0.876080 4.5288 65.91 -0.2209 -0.0130 0.2079 1224.7421 0.102368 -470.078770 -470.070553 -470.069609 -470.111711 30.202 -1449.279726 -1456.565733 -1464.269661 -1352.942662 25892 gdb_25893 NC1=[NH+]C(=CN1)C([O-])=O 4.14030 1.122200 0.883660 13.5434 66.88 -0.1900 -0.0151 0.1749 1209.3316 0.101767 -470.046280 -470.038209 -470.037264 -470.079170 29.606 -1428.891959 -1436.269582 -1443.972883 -1332.522892 25893 gdb_25894 Cc1c[nH]cc1C(=O)C 2.56101 1.502610 0.958150 4.8906 81.41 -0.2179 -0.0193 0.1986 1208.3500 0.147595 -402.020853 -402.011842 -402.010898 -402.054736 33.145 -1846.477863 -1856.821721 -1866.897633 -1724.862226 25894 gdb_25895 CC(=O)c1c[nH]cc1N 2.65772 1.516240 0.972580 4.4487 79.24 -0.1830 -0.0194 0.1636 1170.5705 0.136894 -418.070821 -418.062131 -418.061187 -418.104120 32.896 -1729.229061 -1738.885170 -1748.368086 -1613.624333 25895 gdb_25896 CC(=O)c1c[nH]cc1O 2.72853 1.529290 0.986020 5.0706 74.90 -0.2006 -0.0327 0.1680 1140.5772 0.124905 -437.953775 -437.945538 -437.944594 -437.986863 30.866 -1668.052581 -1677.104399 -1685.994319 -1559.053013 25896 gdb_25897 Cc1cocc1C(=O)C 2.57267 1.498780 0.958230 2.1328 76.26 -0.2355 -0.0387 0.1968 1192.5230 0.134992 -421.886244 -421.877432 -421.876488 -421.920152 31.805 -1774.280442 -1783.860622 -1793.343538 -1659.418058 25897 gdb_25898 CC(=O)c1cocc1N 2.67204 1.513100 0.973360 1.6983 73.93 -0.2002 -0.0402 0.1600 1154.1712 0.124317 -437.935661 -437.927198 -437.926254 -437.968917 31.536 -1656.685883 -1665.595884 -1674.485804 -1547.791737 25898 gdb_25899 CC(=O)c1cocc1O 2.74200 1.524810 0.985900 3.0768 69.84 -0.2192 -0.0541 0.1651 1125.0506 0.112267 -457.816710 -457.808693 -457.807749 -457.849722 29.550 -1594.313999 -1602.615315 -1610.912239 -1492.004304 25899 gdb_25900 Cc1c[nH]cc1C(=O)N 2.62463 1.506870 0.973100 4.9479 77.18 -0.2144 0.0004 0.2149 1170.3309 0.137520 -418.088525 -418.079869 -418.078925 -418.121929 32.553 -1740.338481 -1750.015924 -1759.498840 -1624.799641 25900 gdb_25901 Cc1cocc1C(=O)N 2.63847 1.500590 0.975260 2.6974 72.18 -0.2320 -0.0187 0.2132 1153.6804 0.124899 -437.954562 -437.946099 -437.945154 -437.987995 31.237 -1668.546431 -1677.456431 -1686.345724 -1559.763353 25901 gdb_25902 NC(=[NH2+])C1=CNC=C1[O-] 2.75568 1.550590 0.994320 4.8309 75.82 -0.1849 -0.0002 0.1848 1122.7075 0.126723 -434.118195 -434.110244 -434.109300 -434.150484 31.378 -1610.352501 -1619.583159 -1628.473079 -1500.491363 25902 gdb_25903 NC(=[NH2+])C1=COC=C1[O-] 2.77364 1.549110 0.995740 4.5124 70.86 -0.2033 -0.0206 0.1827 1105.4151 0.114237 -453.983586 -453.975902 -453.974957 -454.015804 29.906 -1538.155081 -1546.664730 -1554.961027 -1434.986954 25903 gdb_25904 c1c(c(c[nH]1)N)C(=O)N 2.73028 1.522510 0.984830 4.2990 74.69 -0.1800 -0.0001 0.1798 1133.9382 0.126897 -434.138240 -434.129958 -434.129014 -434.170847 32.286 -1622.930919 -1631.953871 -1640.843791 -1513.269329 25904 gdb_25905 c1c(c(c[nH]1)O)C(=O)N 2.81323 1.540190 0.996100 5.5558 70.56 -0.1952 -0.0100 0.1851 1103.7382 0.114570 -454.022035 -454.014108 -454.013164 -454.054419 30.591 -1562.282174 -1570.639339 -1578.936263 -1459.218214 25905 gdb_25906 c1c(c(co1)N)C(=O)N 2.74872 1.518130 0.987660 1.8887 69.56 -0.1973 -0.0200 0.1773 1116.4003 0.114325 -454.004055 -453.996001 -453.995057 -454.036636 30.905 -1550.999563 -1559.277034 -1567.573958 -1448.059221 25906 gdb_25907 Cc1ccn(c1)C(=O)C 4.06836 1.073740 0.858590 2.4767 82.77 -0.2180 -0.0270 0.1910 1342.8669 0.147353 -402.024702 -402.015837 -402.014892 -402.058474 32.577 -1848.893145 -1859.328620 -1869.403904 -1727.207855 25907 gdb_25908 CC(=O)n1ccc(c1)N 4.15664 1.079230 0.862320 2.7805 80.40 -0.1925 -0.0220 0.1706 1302.9825 0.136595 -418.069955 -418.061314 -418.060370 -418.103239 32.445 -1728.685639 -1738.372495 -1747.855411 -1613.071498 25908 gdb_25909 CC(=O)n1ccc(c1)O 4.18826 1.078540 0.862290 3.9741 75.23 -0.2058 -0.0279 0.1779 1277.5326 0.123909 -437.946083 -437.937598 -437.936654 -437.979300 31.484 -1663.225782 -1672.121977 -1681.011897 -1554.307163 25909 gdb_25910 Cc1cn(cn1)C(=O)C 4.27569 1.074330 0.867850 1.5602 77.73 -0.2336 -0.0418 0.1918 1314.6708 0.135857 -418.084019 -418.075293 -418.074349 -418.117794 31.377 -1737.510925 -1747.144443 -1756.627359 -1622.204891 25910 gdb_25911 CC(=O)n1cc(nc1)N 4.38450 1.081160 0.872820 1.5430 75.50 -0.1999 -0.0372 0.1628 1273.6001 0.125169 -434.132716 -434.124248 -434.123303 -434.165957 31.221 -1619.464560 -1628.370795 -1637.260087 -1510.200810 25911 gdb_25912 CC(=O)n1cc(nc1)O 4.42983 1.081020 0.873710 2.8395 70.30 -0.2174 -0.0445 0.1729 1247.4820 0.112872 -454.012023 -454.003890 -454.002945 -454.045017 29.854 -1555.999554 -1564.227452 -1572.523749 -1453.318374 25912 gdb_25913 Cc1ccn(c1)C(=O)N 4.16851 1.080400 0.867460 3.0187 78.45 -0.2151 -0.0072 0.2078 1305.5005 0.137083 -418.088835 -418.080275 -418.079331 -418.122242 32.033 -1740.533008 -1750.270693 -1759.753609 -1624.996051 25913 gdb_25914 Cc1cn(cn1)C(=O)N 4.40296 1.079170 0.876420 2.6651 73.49 -0.2299 -0.0209 0.2090 1278.2538 0.125590 -434.148486 -434.140067 -434.139123 -434.181885 30.870 -1629.360376 -1638.297360 -1647.187280 -1520.195773 25914 gdb_25915 NC(=[NH2+])N1C=CC([O-])=C1 4.12440 1.096260 0.879400 10.0492 90.56 -0.1482 -0.0391 0.1091 1250.1727 0.124506 -434.060449 -434.051995 -434.051051 -434.093058 33.124 -1574.116367 -1583.031387 -1591.921307 -1464.456031 25915 gdb_25916 c1cn(cc1N)C(=O)N 4.26500 1.084820 0.870630 2.5025 75.61 -0.1895 -0.0043 0.1852 1266.6797 0.126356 -434.133381 -434.125064 -434.124120 -434.166248 31.860 -1619.881853 -1628.882842 -1637.772762 -1510.383415 25916 gdb_25917 c1cn(cc1O)C(=O)N 4.29914 1.084100 0.871060 4.3110 70.75 -0.2024 -0.0096 0.1928 1240.9865 0.113626 -454.009747 -454.001576 -454.000631 -454.042550 30.947 -1554.571344 -1562.775396 -1571.071693 -1451.770309 25917 gdb_25918 c1c(ncn1C(=O)N)N 4.52262 1.084770 0.881330 1.7162 70.71 -0.1969 -0.0185 0.1784 1237.9921 0.114944 -450.196547 -450.188413 -450.187469 -450.229345 30.653 -1510.914915 -1519.141558 -1527.438482 -1407.750553 25918 gdb_25919 c1c(ncn1C(=O)N)O 4.57158 1.084650 0.882650 3.6551 65.88 -0.2138 -0.0252 0.1885 1211.6412 0.102631 -470.076059 -470.068254 -470.067310 -470.108608 29.336 -1447.578549 -1455.123090 -1462.827018 -1350.995502 25919 gdb_25920 Cc1cccn1C(=O)C 2.59979 1.629560 1.014240 2.0236 81.43 -0.2124 -0.0264 0.1860 1155.7632 0.147697 -402.023368 -402.014768 -402.013823 -402.056643 32.326 -1848.056048 -1858.657813 -1868.733097 -1726.058886 25920 gdb_25921 CC(=O)n1cccc1N 2.69857 1.639610 1.028390 1.3904 78.46 -0.1790 -0.0230 0.1560 1120.6968 0.136633 -418.073287 -418.064871 -418.063927 -418.106151 32.331 -1730.776499 -1740.604544 -1750.087460 -1614.898804 25921 gdb_25922 CC(=O)n1cccc1O 2.75743 1.656820 1.041680 3.2539 73.95 -0.1964 -0.0373 0.1591 1092.1811 0.124491 -437.956007 -437.948050 -437.947106 -437.988552 30.294 -1669.453182 -1678.680701 -1687.570621 -1560.112876 25922 gdb_25923 Cc1nccn1C(=O)C 2.69292 1.621790 1.025010 3.1339 76.43 -0.2330 -0.0395 0.1935 1128.9407 0.136138 -418.083545 -418.075087 -418.074142 -418.116783 31.186 -1737.213486 -1747.015176 -1756.497465 -1621.570480 25923 gdb_25924 CC(=O)n1ccnc1N 2.81185 1.633760 1.041110 2.3968 73.51 -0.1999 -0.0317 0.1682 1092.4279 0.125329 -434.140432 -434.132220 -434.131276 -434.173134 31.074 -1624.306419 -1633.373297 -1642.263217 -1514.704442 25924 gdb_25925 CC(=O)n1ccnc1O 2.86713 1.653280 1.055510 4.9502 68.93 -0.2226 -0.0492 0.1734 1064.3870 0.113229 -454.019073 -454.011349 -454.010404 -454.051484 28.840 -1560.423493 -1568.908042 -1577.204338 -1457.376475 25925 gdb_25926 Cc1cncn1C(=O)C 2.61962 1.632710 1.018490 1.6527 76.23 -0.2313 -0.0416 0.1897 1134.2067 0.136322 -418.081072 -418.072594 -418.071650 -418.114376 31.081 -1735.661656 -1745.450796 -1754.933713 -1620.060066 25926 gdb_25927 CC(=O)n1cncc1N 2.71945 1.644060 1.033460 1.8607 73.47 -0.1950 -0.0386 0.1563 1098.5974 0.125261 -434.129663 -434.121386 -434.120442 -434.162554 31.046 -1617.548775 -1626.574864 -1635.464784 -1508.065397 25927 gdb_25928 Cc1cccn1C(=O)N 2.66540 1.636790 1.035740 2.7113 77.38 -0.2096 -0.0070 0.2026 1116.4363 0.137458 -418.088157 -418.079850 -418.078906 -418.121019 31.737 -1740.107557 -1750.004002 -1759.486918 -1624.228608 25928 gdb_25929 Cc1cncn1C(=O)N 2.68931 1.635810 1.040730 2.8414 72.31 -0.2278 -0.0207 0.2072 1095.1749 0.126036 -434.146252 -434.138041 -434.137097 -434.179205 30.551 -1627.958521 -1637.026026 -1645.915946 -1518.514049 25929 gdb_25930 Cc1nccn1C(=O)N 2.75818 1.631460 1.045460 3.9888 72.51 -0.2304 -0.0187 0.2118 1090.1767 0.125900 -434.148754 -434.140564 -434.139620 -434.181647 30.619 -1629.528549 -1638.609232 -1647.499152 -1520.046426 25930 gdb_25931 NC(=[NH2+])N1C=NC=C1[O-] 2.81749 1.681370 1.059910 5.9873 70.12 -0.1986 -0.0186 0.1800 1051.8388 0.114832 -450.170708 -450.163136 -450.162192 -450.202824 29.424 -1494.700710 -1503.280013 -1511.576937 -1391.108387 25931 gdb_25932 c1cc(n(c1)C(=O)N)N 2.77309 1.647100 1.048360 1.6262 74.34 -0.1776 -0.0015 0.1761 1082.7110 0.126611 -434.138130 -434.130091 -434.129146 -434.170485 31.573 -1622.861893 -1632.037330 -1640.926622 -1513.042171 25932 gdb_25933 c1cc(n(c1)C(=O)N)O 2.83946 1.670840 1.055980 4.0733 69.93 -0.1931 -0.0129 0.1802 1055.7504 0.114159 -454.021063 -454.013400 -454.012456 -454.053219 29.829 -1561.672236 -1570.195063 -1578.491987 -1458.465203 25933 gdb_25934 c1cn(c(n1)N)C(=O)N 2.88503 1.644070 1.057340 3.1571 69.41 -0.1983 -0.0095 0.1888 1056.1846 0.115257 -450.205172 -450.197320 -450.196376 -450.237442 30.361 -1516.327180 -1524.730781 -1533.027705 -1412.831493 25934 gdb_25935 c1cn(c(n1)O)C(=O)N 2.95355 1.668520 1.068390 5.9697 64.91 -0.2185 -0.0225 0.1960 1028.5763 0.102801 -470.084584 -470.077085 -470.076141 -470.116710 28.504 -1452.928064 -1460.664622 -1468.368550 -1356.079579 25935 gdb_25936 c1c(n(cn1)C(=O)N)N 2.79912 1.647470 1.054470 2.4237 69.42 -0.1933 -0.0156 0.1778 1060.7085 0.115166 -450.195052 -450.187131 -450.186187 -450.227448 30.366 -1509.976789 -1518.337092 -1526.634016 -1406.560168 25936 gdb_25937 CC(=O)N1C=CNC1=N 2.82711 1.587500 1.023140 5.9265 74.87 -0.1917 -0.0096 0.1821 1109.8932 0.124087 -434.113287 -434.104614 -434.103669 -434.147185 31.578 -1607.272687 -1616.050283 -1624.939576 -1498.421211 25937 gdb_25938 CC(=O)n1cc[nH]c1=O 2.86151 1.589610 1.028490 6.1652 69.17 -0.2140 -0.0202 0.1938 1089.4003 0.112677 -454.025707 -454.017518 -454.016574 -454.058885 30.031 -1564.586387 -1572.779145 -1581.076069 -1462.020669 25938 gdb_25939 CC(=O)N1C=COC1=N 2.90349 1.574240 1.027340 5.3702 70.49 -0.2167 -0.0206 0.1961 1091.3339 0.112165 -453.987990 -453.979948 -453.979004 -454.021054 29.626 -1540.918631 -1549.203632 -1557.500556 -1438.281376 25939 gdb_25940 CC(=O)n1ccoc1=O 2.91752 1.616580 1.046830 1.7574 64.58 -0.2423 -0.0341 0.2082 1053.2867 0.100622 -473.906989 -473.899241 -473.898296 -473.939637 28.191 -1502.360712 -1509.941649 -1517.644949 -1406.199978 25940 gdb_25941 c1cn(c(=O)[nH]1)C(=N)N 2.90156 1.615880 1.046870 5.3939 68.91 -0.2110 0.0033 0.2143 1064.9967 0.115460 -450.191472 -450.183710 -450.182765 -450.223823 29.730 -1507.730307 -1516.190383 -1524.486680 -1404.285448 25941 gdb_25942 c1coc(=O)n1C(=N)N 2.97919 1.652010 1.064490 1.5915 65.09 -0.2299 0.0008 0.2307 1034.3482 0.102605 -470.069588 -470.062106 -470.061162 -470.101705 28.549 -1443.517939 -1451.265165 -1458.969093 -1346.663807 25942 gdb_25943 NC(=O)N1C=CNC1=N 2.90303 1.647380 1.050980 4.2574 69.49 -0.1948 0.0154 0.2102 1055.5494 0.114407 -450.200263 -450.192250 -450.191306 -450.232819 30.437 -1513.246739 -1521.549310 -1529.846234 -1409.930519 25943 gdb_25944 c1cn(c(=O)[nH]1)C(=O)N 2.92909 1.588190 1.054520 6.2755 65.07 -0.2108 -0.0026 0.2082 1051.1275 0.102535 -470.089902 -470.082053 -470.081109 -470.122614 29.309 -1456.265156 -1463.782087 -1471.486015 -1359.784393 25944 gdb_25945 NC(=O)N1C=COC1=N 2.97629 1.634180 1.054940 1.8596 65.35 -0.2181 0.0047 0.2228 1037.5121 0.102360 -470.073249 -470.065709 -470.064765 -470.105446 28.632 -1445.815249 -1453.526080 -1461.230008 -1349.011318 25945 gdb_25946 c1coc(=O)n1C(=O)N 3.01442 1.640950 1.062540 0.9151 60.12 -0.2405 -0.0066 0.2338 1016.5932 0.090490 -489.979038 -489.971664 -489.970720 -490.011164 27.465 -1398.967937 -1405.894381 -1413.005313 -1308.857017 25946 gdb_25947 CC(=N)Nc1ccco1 4.78226 1.000450 0.859640 3.2162 78.89 -0.2019 0.0078 0.2097 1333.2790 0.136558 -418.041773 -418.033169 -418.032225 -418.076196 31.493 -1711.001180 -1720.711254 -1730.194170 -1596.101772 25947 gdb_25948 CC(=N)Nc1cnco1 4.93876 0.993630 0.861370 2.5800 74.38 -0.2204 -0.0065 0.2139 1310.0425 0.125212 -434.100749 -434.092329 -434.091385 -434.135074 30.186 -1599.404979 -1608.341335 -1617.231255 -1490.821449 25948 gdb_25949 CC(=N)Nc1ncco1 4.91302 1.019560 0.848820 3.8945 74.33 -0.2183 0.0004 0.2188 1312.6833 0.125511 -434.110858 -434.102599 -434.101655 -434.144349 30.073 -1605.748468 -1614.785852 -1623.675772 -1496.641595 25949 gdb_25950 CC(=N)OC1=CC=CN1 4.65596 0.993020 0.919570 2.4630 76.40 -0.2083 0.0221 0.2304 1300.4579 0.136431 -418.048972 -418.040456 -418.039512 -418.083069 31.387 -1715.518617 -1725.283912 -1734.766828 -1600.414641 25950 gdb_25951 CC(=N)OC1=CC=CO1 4.68775 1.001320 0.959860 1.4998 72.46 -0.2277 0.0091 0.2369 1261.9887 0.123782 -437.917613 -437.909321 -437.908377 -437.952076 29.930 -1645.360601 -1654.377905 -1663.267825 -1537.223858 25951 gdb_25952 CC(=N)OC1=CN=CN1 4.97497 1.045860 0.868840 5.0663 74.47 -0.2051 -0.0014 0.2037 1284.2546 0.125596 -434.109989 -434.101876 -434.100932 -434.143469 29.608 -1605.203163 -1614.332163 -1623.222083 -1496.089388 25952 gdb_25953 CC(=N)OC1=CN=CO1 4.90522 1.012840 0.973100 3.6421 68.16 -0.2349 0.0051 0.2400 1229.8615 0.112663 -453.974620 -453.966554 -453.965610 -454.008363 28.621 -1532.528835 -1540.798776 -1549.095700 -1430.317659 25953 gdb_25954 CC(=N)OC1=NC=CN1 4.88381 1.054530 0.871950 4.5187 73.00 -0.2189 0.0149 0.2338 1284.9867 0.125246 -434.114342 -434.106074 -434.105130 -434.148219 30.082 -1607.934709 -1616.966446 -1625.856366 -1499.070055 25954 gdb_25955 CC(=N)OC1=NC=CO1 4.84865 1.043170 1.004280 2.1736 67.87 -0.2372 0.0077 0.2450 1209.0688 0.112593 -453.977903 -453.969838 -453.968894 -454.011681 28.647 -1534.588947 -1542.859516 -1551.156440 -1432.399734 25955 gdb_25956 CC(=O)Cc1ccc[nH]1 4.52845 0.974650 0.829840 2.4371 79.58 -0.1938 -0.0226 0.1711 1380.5203 0.147793 -402.012894 -402.004219 -402.003275 -402.047138 31.979 -1841.483519 -1852.038220 -1862.114132 -1720.094413 25956 gdb_25957 CC(=O)Cc1ccco1 3.97086 1.004620 0.915660 2.5861 75.34 -0.2190 -0.0136 0.2054 1284.9248 0.134906 -421.878011 -421.869356 -421.868412 -421.913056 30.991 -1769.114161 -1778.792860 -1788.275776 -1654.965254 25957 gdb_25958 CC(=O)Cc1cnc[nH]1 4.69421 0.971000 0.831540 4.1671 75.00 -0.2141 -0.0304 0.1837 1354.7492 0.136562 -418.072341 -418.063877 -418.062933 -418.106447 30.562 -1730.182875 -1739.980801 -1749.463717 -1615.084547 25958 gdb_25959 CC(=O)Cc1cnco1 4.94587 0.944160 0.801520 4.1816 70.67 -0.2374 -0.0244 0.2130 1371.8066 0.123404 -437.938078 -437.929500 -437.928556 -437.973352 29.728 -1658.202573 -1667.040409 -1675.930329 -1550.574739 25959 gdb_25960 CC(=O)Cc1[nH]ccn1 4.71413 0.992130 0.839860 2.4738 75.03 -0.2133 -0.0290 0.1843 1345.3333 0.136453 -418.075698 -418.067245 -418.066301 -418.109748 30.647 -1732.289423 -1742.094251 -1751.577167 -1617.155954 25960 gdb_25961 CC(=O)Cc1ncco1 3.67010 1.080280 0.950480 1.8460 71.63 -0.2367 -0.0275 0.2092 1237.3946 0.123732 -437.939605 -437.931146 -437.930202 -437.974744 29.641 -1659.160779 -1668.073289 -1676.963209 -1551.448232 25961 gdb_25962 CC(=O)Nc1ccc[nH]1 4.88450 0.973640 0.816020 5.0724 80.36 -0.1845 0.0132 0.1978 1371.3927 0.136345 -418.075091 -418.066021 -418.065077 -418.111326 32.347 -1731.908525 -1741.326180 -1750.809096 -1618.146163 25962 gdb_25963 CC(=O)Nc1ccco1 4.94663 0.991500 0.830300 2.9133 75.97 -0.1999 -0.0005 0.1995 1337.2015 0.124234 -437.949375 -437.940856 -437.939911 -437.984042 30.482 -1665.291542 -1674.166402 -1683.055694 -1557.282810 25963 gdb_25964 CC(=O)Nc1cnc[nH]1 5.02179 0.979440 0.824050 6.8032 75.11 -0.2019 0.0040 0.2059 1339.2838 0.125129 -434.132851 -434.124101 -434.123157 -434.167913 30.882 -1619.549273 -1628.278551 -1637.168471 -1511.428218 25964 gdb_25965 CC(=O)Nc1cnco1 4.96392 0.960490 0.920880 4.0688 68.19 -0.2470 -0.0053 0.2418 1277.4828 0.112567 -454.003485 -453.994971 -453.994027 -454.038803 29.222 -1550.641882 -1558.630700 -1566.927624 -1449.419033 25965 gdb_25966 CC(=O)Nc1[nH]ccn1 5.03046 1.037770 0.864900 1.7137 75.51 -0.2054 -0.0045 0.2009 1291.3584 0.126065 -434.151497 -434.143203 -434.142258 -434.186423 29.857 -1631.249806 -1640.265228 -1649.154520 -1523.043409 25966 gdb_25967 CC(=O)Nc1ncco1 5.01554 1.004050 0.840980 4.4452 70.99 -0.2231 -0.0094 0.2137 1310.1740 0.112625 -454.005641 -453.997252 -453.996308 -454.040362 29.301 -1551.994792 -1560.062048 -1568.358972 -1450.397320 25967 gdb_25968 CC(=O)Oc1ccc[nH]1 4.93562 1.051580 0.871560 1.3875 75.10 -0.1970 -0.0078 0.1892 1286.5829 0.124307 -437.955944 -437.947580 -437.946635 -437.990021 30.309 -1669.413648 -1678.385772 -1687.275065 -1561.034687 25968 gdb_25969 CC(=O)Oc1ccco1 4.83947 1.016060 0.976410 1.5877 68.21 -0.2206 -0.0014 0.2193 1233.0387 0.111470 -457.820421 -457.812173 -457.811229 -457.854652 29.112 -1596.642685 -1604.799047 -1613.095971 -1495.097923 25969 gdb_25970 CC(=O)Oc1cnc[nH]1 5.10913 1.047980 0.874310 3.3837 70.25 -0.2168 -0.0179 0.1990 1260.9036 0.113077 -454.013279 -454.005152 -454.004208 -454.047178 28.842 -1556.787706 -1565.019369 -1573.316293 -1454.674421 25970 gdb_25971 CC(=O)Oc1cnco1 5.01015 1.017390 0.973310 2.9215 64.08 -0.2434 -0.0124 0.2310 1209.8119 0.100149 -473.878636 -473.870559 -473.869615 -473.912834 27.806 -1484.568950 -1491.943436 -1499.647364 -1389.380855 25971 gdb_25972 CC(=O)Oc1[nH]ccn1 5.03668 1.080910 0.894850 2.1785 69.82 -0.2186 -0.0182 0.2004 1242.7976 0.113103 -454.018948 -454.010881 -454.009937 -454.052602 28.834 -1560.345054 -1568.614368 -1576.911292 -1458.078030 25972 gdb_25973 CC(=O)Oc1ncco1 4.94693 1.048160 1.003650 1.7217 63.82 -0.2455 -0.0105 0.2350 1189.5866 0.100098 -473.881928 -473.873870 -473.872926 -473.916100 27.820 -1486.634709 -1494.021118 -1501.725046 -1391.430299 25973 gdb_25974 c1coc(n1)OC(=N)N 4.92710 1.057910 1.014610 2.3254 64.34 -0.2362 0.0129 0.2491 1166.5581 0.101979 -470.034937 -470.027163 -470.026219 -470.068229 28.405 -1421.774124 -1429.338118 -1437.042046 -1325.657316 25974 gdb_25975 c1cc([nH]c1)CC(=O)N 4.31758 1.016680 0.868310 3.3892 75.72 -0.1917 0.0202 0.2119 1305.6389 0.137871 -418.085431 -418.076973 -418.076029 -418.119387 31.460 -1738.396968 -1748.198658 -1757.681574 -1623.204513 25975 gdb_25976 c1cc(oc1)CC(=O)N 4.24648 1.020060 0.898800 3.5202 71.82 -0.2210 0.0047 0.2257 1263.8749 0.125077 -437.951552 -437.943239 -437.942295 -437.985822 30.418 -1666.657629 -1675.661756 -1684.551676 -1558.399776 25976 gdb_25977 c1c([nH]cn1)CC(=O)N 4.52875 1.008540 0.864610 5.0181 71.16 -0.2118 0.0123 0.2241 1284.4659 0.126669 -434.144977 -434.136754 -434.135810 -434.178701 30.025 -1627.158447 -1636.218422 -1645.108342 -1518.197785 25977 gdb_25978 c1c(ocn1)CC(=O)N 4.37973 1.013180 0.895520 2.8922 67.58 -0.2386 -0.0113 0.2272 1244.3108 0.113724 -454.010837 -454.002676 -454.001732 -454.045050 29.168 -1555.255329 -1563.465656 -1571.762580 -1453.339082 25978 gdb_25979 c1cnc([nH]1)CC(=O)N 4.56192 1.029040 0.872390 3.2348 71.15 -0.2104 0.0138 0.2242 1276.4440 0.126545 -434.148358 -434.140145 -434.139201 -434.182021 30.129 -1629.280055 -1638.346305 -1647.236225 -1520.281115 25979 gdb_25980 c1coc(n1)CC(=O)N 4.62095 1.013490 0.857620 3.8789 67.75 -0.2397 -0.0087 0.2311 1268.2394 0.113956 -454.015512 -454.007587 -454.006643 -454.049537 28.746 -1558.188933 -1566.547353 -1574.844277 -1456.154715 25980 gdb_25981 c1cc([nH]c1)NC(=O)N 5.02400 1.023150 0.850720 3.4212 75.35 -0.1793 0.0298 0.2091 1291.3808 0.126789 -434.145885 -434.137715 -434.136771 -434.178891 31.176 -1627.728226 -1636.821458 -1645.711378 -1518.317011 25981 gdb_25982 c1cc(oc1)NC(=O)N 4.90124 0.974400 0.925140 3.5750 68.96 -0.2165 0.0157 0.2322 1259.4104 0.113677 -454.006229 -453.997982 -453.997038 -454.040458 30.047 -1552.363767 -1560.520129 -1568.817053 -1450.457561 25982 gdb_25983 c1c([nH]cn1)NC(=O)N 5.20955 1.020180 0.853740 4.8446 70.57 -0.1975 0.0206 0.2181 1264.5701 0.115534 -450.204418 -450.196461 -450.195516 -450.237330 29.745 -1515.854039 -1524.191751 -1532.488047 -1412.761212 25983 gdb_25984 c1c(ocn1)NC(=O)N 5.09045 0.982720 0.919510 4.6345 64.74 -0.2344 0.0015 0.2358 1233.4694 0.102489 -470.065640 -470.057630 -470.056686 -470.099403 28.718 -1441.040533 -1448.456434 -1456.160362 -1345.219281 25984 gdb_25985 c1cnc([nH]1)NC(=O)N 5.12857 1.050400 0.872390 2.8358 70.32 -0.1988 0.0217 0.2205 1247.6982 0.115640 -450.213177 -450.205287 -450.204343 -450.245897 29.710 -1521.350390 -1529.730145 -1538.027069 -1418.137082 25985 gdb_25986 c1coc(n1)NC(=O)N 5.12524 1.011540 0.862220 4.4529 66.39 -0.2204 0.0063 0.2266 1259.9210 0.102538 -470.067552 -470.059653 -470.058708 -470.101150 28.713 -1442.240330 -1449.725885 -1457.429186 -1346.315539 25986 gdb_25987 c1cc([nH]c1)OC(=O)N 5.04142 1.067530 0.881150 2.6942 69.89 -0.1908 0.0290 0.2198 1240.9136 0.113900 -454.020582 -454.012480 -454.011535 -454.054010 30.101 -1561.370404 -1569.617755 -1577.914051 -1458.961563 25987 gdb_25988 c1cc(oc1)OC(=O)N 4.90391 1.025210 0.992820 2.5208 64.38 -0.2173 0.0219 0.2392 1188.7921 0.100910 -473.885604 -473.877446 -473.876502 -473.919616 28.969 -1488.941433 -1496.265090 -1503.969018 -1393.636621 25988 gdb_25989 c1c([nH]cn1)OC(=O)N 5.22206 1.064630 0.884430 4.5897 65.36 -0.2101 0.0199 0.2301 1214.5427 0.102584 -470.078443 -470.070489 -470.069545 -470.111875 28.690 -1449.074531 -1456.525573 -1464.229501 -1353.045573 25989 gdb_25990 c1c(ocn1)OC(=O)N 5.08121 1.028480 0.989390 4.0555 60.20 -0.2399 0.0047 0.2445 1164.7839 0.089364 -489.944302 -489.936081 -489.935137 -489.980128 27.717 -1377.170784 -1383.565729 -1390.676661 -1289.381648 25990 gdb_25991 c1cnc([nH]1)OC(=O)N 5.14559 1.098530 0.905310 2.9492 64.96 -0.2119 0.0207 0.2326 1196.8985 0.102517 -470.084873 -470.076885 -470.075941 -470.118273 28.725 -1453.109414 -1460.539120 -1468.243048 -1357.060376 25991 gdb_25992 c1coc(n1)OC(=O)N 5.02949 1.067650 1.013140 2.2339 60.08 -0.2419 0.0066 0.2484 1145.1381 0.089848 -489.947074 -489.939316 -489.938372 -489.980550 27.484 -1378.910239 -1385.595720 -1392.706652 -1289.646457 25992 gdb_25993 CC(=N)Nc1c[nH]cn1 4.64394 0.994460 0.823280 5.0059 79.98 -0.1941 0.0205 0.2147 1340.3667 0.138461 -414.233517 -414.225231 -414.224287 -414.267152 31.154 -1670.447156 -1680.356150 -1689.839066 -1554.693081 25993 gdb_25994 CC(=N)Nc1cocn1 4.71229 0.995320 0.826000 2.3258 75.22 -0.2130 -0.0066 0.2064 1318.1300 0.125919 -434.101533 -434.093498 -434.092554 -434.134905 29.778 -1599.896946 -1609.074893 -1617.964813 -1490.715400 25994 gdb_25995 CC(=N)OC1=CNC=C1 4.68955 0.962180 0.924690 3.5262 75.76 -0.2163 0.0324 0.2486 1307.9856 0.136506 -418.047104 -418.038549 -418.037605 -418.081588 31.417 -1714.346430 -1724.087253 -1733.570169 -1599.485300 25995 gdb_25996 CC(=N)OC1=CNC=N1 4.88392 1.031540 0.873450 5.2941 73.03 -0.2184 0.0162 0.2346 1289.7283 0.125363 -434.110149 -434.101882 -434.100938 -434.144412 29.999 -1605.303564 -1614.335928 -1623.225848 -1496.681129 25996 gdb_25997 CC(=N)OC1=COC=C1 4.88176 0.997810 0.837890 2.0966 73.28 -0.2117 0.0116 0.2233 1326.0460 0.124123 -437.911158 -437.902855 -437.901911 -437.945986 30.021 -1641.310030 -1650.320432 -1659.210352 -1533.402328 25997 gdb_25998 CC(=N)OC1=COC=N1 4.99309 1.040410 0.865620 1.9629 68.61 -0.2295 0.0023 0.2318 1273.5160 0.113055 -453.978931 -453.971004 -453.970060 -454.012246 28.547 -1535.234026 -1543.591191 -1551.888115 -1432.754277 25998 gdb_25999 CC(=O)Cc1cc[nH]c1 3.57762 1.008370 0.920670 3.1544 78.84 -0.2070 -0.0013 0.2057 1309.9872 0.147702 -402.007560 -401.998617 -401.997673 -402.043147 32.301 -1838.136386 -1848.522915 -1858.598827 -1717.590024 25999 gdb_26000 CC(=O)Cc1c[nH]cn1 3.63853 1.053040 0.921230 4.0544 75.14 -0.2178 -0.0028 0.2150 1273.8829 0.136519 -418.070172 -418.061596 -418.060651 -418.104768 30.889 -1728.821808 -1738.549453 -1748.031741 -1614.030959 26000 gdb_26001 CC(=O)Cc1ccoc1 3.64637 1.000050 0.901590 2.7997 74.50 -0.2251 -0.0123 0.2127 1302.5790 0.135109 -421.873581 -421.864865 -421.863921 -421.909302 30.908 -1766.334296 -1775.974717 -1785.457633 -1652.609585 26001 gdb_26002 CC(=O)Cc1cocn1 4.93923 0.943950 0.801320 1.6307 69.94 -0.2396 -0.0195 0.2201 1370.9369 0.123481 -437.939320 -437.930815 -437.929871 -437.974255 29.748 -1658.981939 -1667.865584 -1676.755504 -1551.141380 26002 gdb_26003 CC(=O)Nc1cc[nH]c1 4.92014 0.968670 0.813400 2.5191 78.55 -0.1908 0.0247 0.2155 1372.3928 0.137068 -418.079728 -418.071005 -418.070061 -418.114371 31.880 -1734.818284 -1744.453685 -1753.936601 -1620.056928 26003 gdb_26004 CC(=O)Nc1c[nH]cn1 5.02373 0.993140 0.833490 1.7659 74.25 -0.2028 0.0170 0.2199 1328.1651 0.125864 -434.145981 -434.137519 -434.136574 -434.181424 30.274 -1627.788466 -1636.698467 -1645.587759 -1519.906492 26004 gdb_26005 CC(=O)Nc1ccoc1 5.01190 0.971700 0.818030 3.9459 73.65 -0.2093 0.0070 0.2163 1348.0099 0.124457 -437.946176 -437.937681 -437.936737 -437.981683 30.411 -1663.284141 -1672.174061 -1681.063981 -1555.802516 26005 gdb_26006 CC(=O)Nc1cocn1 5.10865 0.995680 0.837690 2.1878 69.30 -0.2225 -0.0043 0.2182 1304.6326 0.113227 -454.013195 -454.004977 -454.004033 -454.047519 29.000 -1556.734995 -1564.909555 -1573.206479 -1454.888402 26006 gdb_26007 CC(=O)Oc1cc[nH]c1 4.92871 1.004980 0.839110 3.1058 73.51 -0.2029 0.0133 0.2162 1322.8370 0.124169 -437.951043 -437.942482 -437.941538 -437.985940 30.695 -1666.338227 -1675.186731 -1684.076651 -1558.473822 26007 gdb_26008 CC(=O)Oc1c[nH]cn1 4.88647 0.984810 0.971740 3.4174 67.44 -0.2267 0.0154 0.2422 1242.9896 0.112746 -454.012927 -454.004583 -454.003638 -454.047969 29.134 -1556.566822 -1564.662316 -1572.958613 -1455.170781 26008 gdb_26009 CC(=O)Oc1ccoc1 5.01747 1.003060 0.840290 1.5266 69.07 -0.2218 -0.0026 0.2192 1301.8640 0.111684 -457.817048 -457.808786 -457.807842 -457.851960 29.137 -1594.526097 -1602.673674 -1610.970598 -1493.408669 26009 gdb_26010 CC(=O)Oc1cocn1 4.99529 0.992300 0.962480 1.9606 63.42 -0.2482 -0.0063 0.2419 1224.1216 0.100223 -473.879240 -473.871183 -473.870239 -473.913489 27.797 -1484.947965 -1492.335001 -1500.038929 -1389.791873 26010 gdb_26011 c1c[nH]cc1CC(=O)N 4.45958 0.918810 0.880830 5.5711 75.09 -0.2119 0.0331 0.2449 1325.1376 0.137486 -418.081052 -418.072340 -418.071396 -418.116335 31.951 -1735.649106 -1745.291409 -1754.774325 -1621.289356 26011 gdb_26012 c1c(nc[nH]1)CC(=O)N 4.30191 1.013180 0.875430 5.9892 71.39 -0.2192 0.0183 0.2375 1273.8212 0.126888 -434.145818 -434.137776 -434.136832 -434.179386 29.933 -1627.686182 -1636.859737 -1645.749657 -1518.627628 26012 gdb_26013 c1cocc1CC(=O)N 4.41542 0.907190 0.902760 3.1589 70.66 -0.2297 0.0061 0.2358 1301.5097 0.125024 -437.947492 -437.939074 -437.938130 -437.982176 30.490 -1664.109942 -1673.048181 -1681.938101 -1556.111878 26013 gdb_26014 c1c(nco1)CC(=O)N 4.88236 0.967820 0.820600 2.7638 66.19 -0.2350 0.0105 0.2455 1311.3138 0.113264 -454.010618 -454.002189 -454.001245 -454.045651 29.440 -1555.117904 -1563.160060 -1571.456984 -1453.716215 26014 gdb_26015 c1c[nH]cc1NC(=O)N 5.01450 0.978040 0.819180 2.4349 73.60 -0.1853 0.0433 0.2287 1329.3512 0.126700 -434.140221 -434.131914 -434.130970 -434.173447 31.546 -1624.174015 -1633.181279 -1642.071199 -1514.900852 26015 gdb_26016 c1c(nc[nH]1)NC(=O)N 5.12610 1.002980 0.839590 1.3982 69.55 -0.1967 0.0318 0.2285 1285.3558 0.115559 -450.206978 -450.198989 -450.198044 -450.239910 29.963 -1517.460462 -1525.778093 -1534.074390 -1414.380186 26016 gdb_26017 c1cocc1NC(=O)N 5.10489 0.981690 0.824090 4.3481 69.00 -0.2037 0.0200 0.2237 1304.5759 0.114176 -454.007059 -453.999041 -453.998096 -454.040082 30.060 -1552.884600 -1561.184661 -1569.480958 -1450.221617 26017 gdb_26018 c1c(nco1)NC(=O)N 5.22213 1.005610 0.843900 2.8050 65.01 -0.2163 0.0042 0.2205 1261.7638 0.102933 -470.074628 -470.066848 -470.065904 -470.107441 28.684 -1446.680584 -1454.240812 -1461.944740 -1350.263199 26018 gdb_26019 c1c[nH]cc1OC(=O)N 5.02547 1.017040 0.855570 2.9713 68.82 -0.1993 0.0436 0.2429 1273.1739 0.113922 -454.014847 -454.006656 -454.005712 -454.048998 30.343 -1557.771640 -1565.963142 -1574.260066 -1455.816487 26019 gdb_26020 c1c(nc[nH]1)OC(=O)N 5.14982 1.056420 0.876860 1.1261 64.41 -0.2127 0.0289 0.2415 1226.2350 0.102809 -470.080883 -470.073038 -470.072094 -470.114016 28.756 -1450.605653 -1458.125093 -1465.829021 -1354.389070 26020 gdb_26021 c1cocc1OC(=O)N 5.12026 1.016180 0.858820 2.5460 64.61 -0.2178 0.0179 0.2356 1250.3917 0.101406 -473.881473 -473.873551 -473.872607 -473.915295 28.833 -1486.349193 -1493.820943 -1501.524871 -1390.925154 26021 gdb_26022 c1c(nco1)OC(=O)N 5.05955 0.998180 0.982320 2.2385 59.57 -0.2457 -0.0023 0.2434 1179.1920 0.089987 -489.944041 -489.936303 -489.935359 -489.977970 27.390 -1377.007005 -1383.705036 -1390.815968 -1288.027483 26022 gdb_26023 CC(=O)Cn1cccc1 4.45531 0.944500 0.940080 3.8212 79.16 -0.2012 -0.0209 0.1803 1331.3054 0.146921 -401.998574 -401.989593 -401.988649 -402.035057 31.993 -1832.497590 -1842.860274 -1852.936186 -1712.513477 26023 gdb_26024 CC(=O)Cn1ccnc1 4.65741 0.969690 0.888940 5.3558 74.66 -0.2196 -0.0307 0.1889 1321.2181 0.135907 -418.057847 -418.049172 -418.048228 -418.093030 30.547 -1721.087760 -1730.753281 -1740.236197 -1606.665258 26024 gdb_26025 c1ccn(c1)CC(=O)N 4.31363 1.011220 0.909180 4.7355 75.43 -0.1979 0.0175 0.2154 1284.5405 0.136963 -418.068635 -418.059903 -418.058958 -418.104462 31.584 -1727.857327 -1737.487080 -1746.969368 -1613.838941 26025 gdb_26026 c1cn(cn1)CC(=O)N 4.49584 0.984900 0.958990 1.3719 70.06 -0.2371 0.0140 0.2511 1231.2968 0.126112 -434.132400 -434.124067 -434.123123 -434.166766 30.014 -1619.266267 -1628.257216 -1637.147136 -1510.708465 26026 gdb_26027 CC(C#C)C1=CC=CN1 3.17546 1.199230 0.967210 1.3664 84.48 -0.1984 0.0411 0.2395 1241.9417 0.147763 -364.819049 -364.810237 -364.809293 -364.853223 33.278 -1856.519889 -1866.989250 -1877.065162 -1735.342882 26027 gdb_26028 CC(C#C)C1=CC=CO1 3.18258 1.135340 1.050030 0.8043 80.64 -0.2197 0.0144 0.2340 1214.2903 0.135195 -384.686225 -384.677647 -384.676702 -384.719963 31.972 -1785.442573 -1795.170217 -1804.652506 -1670.729535 26028 gdb_26029 CC(C#C)C1=CN=CN1 3.24522 1.188940 0.973930 3.3557 79.83 -0.2191 0.0286 0.2478 1218.1132 0.136563 -380.877703 -380.869109 -380.868165 -380.911689 31.828 -1744.721631 -1754.438608 -1763.921524 -1629.804025 26029 gdb_26030 CC(C#C)C1=CN=CO1 3.25148 1.138980 1.044820 1.7265 76.10 -0.2429 -0.0011 0.2419 1191.9176 0.123973 -400.746291 -400.737904 -400.736960 -400.779923 30.622 -1674.530357 -1683.488675 -1692.378595 -1566.128177 26030 gdb_26031 CC(C#C)C1=NC=CN1 3.21089 1.273360 0.959640 2.8877 79.73 -0.2181 0.0328 0.2509 1207.0275 0.136508 -380.881726 -380.873168 -380.872224 -380.915673 31.892 -1747.246100 -1756.985667 -1766.468583 -1632.304021 26031 gdb_26032 CC(C#C)C1=NC=CO1 3.14991 1.260660 0.998590 1.1082 75.74 -0.2426 0.0006 0.2432 1184.4984 0.123760 -400.747765 -400.739339 -400.738395 -400.781766 30.766 -1675.455305 -1684.389151 -1693.279071 -1567.284676 26032 gdb_26033 CC(C#N)C1=CC=CN1 3.20736 1.190410 0.981680 2.4763 79.41 -0.2137 0.0225 0.2362 1214.1233 0.137470 -380.927126 -380.918646 -380.917702 -380.961109 31.227 -1775.735008 -1785.523521 -1795.006437 -1660.815520 26033 gdb_26034 CC(C#N)C1=CC=CO1 3.22271 1.134090 1.055600 4.2064 75.59 -0.2354 -0.0025 0.2329 1188.3315 0.124962 -400.794221 -400.786005 -400.785061 -400.827805 29.859 -1704.606863 -1713.672486 -1722.562406 -1596.174563 26034 gdb_26035 CC(C#N)C1=CN=CN1 3.19992 1.260180 0.935510 1.6508 74.41 -0.2348 0.0145 0.2493 1196.7425 0.126296 -396.984496 -396.976260 -396.975315 -397.018614 29.748 -1663.131028 -1672.183473 -1681.072766 -1554.673628 26035 gdb_26036 CC(C#N)C1=CN=CO1 3.29789 1.136840 1.049460 3.3669 71.09 -0.2601 -0.0178 0.2423 1166.5504 0.113673 -416.853117 -416.845084 -416.844140 -416.886585 28.555 -1592.960462 -1601.251738 -1609.548662 -1490.832745 26036 gdb_26037 CC(C#N)C1=NC=CN1 3.22280 1.288440 0.965340 1.1708 74.61 -0.2326 0.0157 0.2484 1177.4921 0.126213 -396.989046 -396.980825 -396.979881 -397.022903 29.815 -1665.986194 -1675.048052 -1683.937972 -1557.365014 26037 gdb_26038 CC(C#N)C1=NC=CO1 3.20291 1.265540 0.997130 3.6031 70.75 -0.2586 -0.0164 0.2422 1159.4927 0.113491 -416.854615 -416.846556 -416.845612 -416.888401 28.673 -1593.900470 -1602.175432 -1610.472356 -1491.972301 26038 gdb_26039 NC(C#C)C1=CC=CO1 3.24414 1.140250 1.057810 0.5379 77.33 -0.2226 0.0085 0.2310 1187.4636 0.124514 -400.727347 -400.718910 -400.717966 -400.760918 31.381 -1662.642826 -1671.569769 -1680.459689 -1554.202369 26039 gdb_26040 NC(C#C)C1=CN=CO1 3.31057 1.143110 1.052610 2.3266 72.77 -0.2449 -0.0059 0.2390 1165.6900 0.113242 -416.787091 -416.778830 -416.777885 -416.820601 30.057 -1551.528553 -1559.676757 -1567.973054 -1449.427191 26040 gdb_26041 NC(C#C)C1=NC=CN1 3.18355 1.195730 1.024360 3.1051 76.59 -0.2248 0.0184 0.2432 1182.5171 0.125694 -396.919776 -396.911281 -396.910337 -396.953764 31.462 -1622.518646 -1631.408566 -1640.298486 -1513.979669 26041 gdb_26042 NC(C#C)C1=NC=CO1 3.18981 1.268190 1.002160 1.9179 71.89 -0.2459 -0.0031 0.2428 1157.5684 0.112878 -416.788354 -416.779978 -416.779034 -416.822338 30.277 -1552.321097 -1560.397137 -1568.694061 -1450.517174 26042 gdb_26043 NC(C#N)C1=CC=CN1 3.33573 1.141910 0.959590 5.4648 76.24 -0.2181 0.0065 0.2246 1213.7449 0.126531 -396.964140 -396.955733 -396.954789 -396.997938 30.851 -1650.357455 -1659.302596 -1668.192516 -1541.699252 26043 gdb_26044 NC(C#N)C1=CC=CO1 3.28906 1.140040 1.063150 3.0850 72.35 -0.2390 -0.0091 0.2298 1161.2916 0.114190 -416.834888 -416.826817 -416.825873 -416.868280 29.323 -1581.521600 -1589.789031 -1598.085955 -1479.346192 26044 gdb_26045 NC(C#N)C1=CN=CN1 3.42459 1.209560 0.922900 5.2518 71.41 -0.2358 0.0014 0.2372 1188.4163 0.115759 -413.027572 -413.019611 -413.018667 -413.060716 29.049 -1541.557435 -1549.893264 -1558.190188 -1438.866214 26045 gdb_26046 NC(C#N)C1=CN=CO1 3.33850 1.145890 1.052310 3.6155 67.77 -0.2594 -0.0264 0.2329 1140.3515 0.102807 -432.892235 -432.884329 -432.883385 -432.925532 28.065 -1468.903188 -1476.384977 -1484.088905 -1373.045540 26046 gdb_26047 NC(C#N)C1=NC=CN1 3.44364 1.236760 0.942110 5.7567 71.62 -0.2328 0.0067 0.2395 1176.6383 0.115709 -413.028734 -413.020805 -413.019861 -413.061805 29.098 -1542.286600 -1550.642510 -1558.939434 -1439.549572 26047 gdb_26048 NC(C#N)C1=NC=CO1 3.26461 1.208130 1.046130 2.9745 67.57 -0.2619 -0.0225 0.2394 1132.2591 0.102730 -432.894513 -432.886592 -432.885648 -432.928077 28.146 -1470.332653 -1477.805030 -1485.508958 -1374.642551 26048 gdb_26049 OC(C#C)C1=CC=CN1 3.38057 1.205160 0.916770 0.8629 77.14 -0.2065 0.0158 0.2223 1220.3812 0.124401 -400.740606 -400.732169 -400.731225 -400.774105 31.838 -1670.962968 -1679.889911 -1688.779831 -1562.477330 26049 gdb_26050 OC(C#C)C1=CC=CO1 3.27618 1.149550 1.053990 1.5760 73.65 -0.2272 -0.0007 0.2265 1167.3643 0.111682 -420.606546 -420.598236 -420.597292 -420.640097 30.615 -1599.110050 -1607.228134 -1615.525058 -1497.394606 26050 gdb_26051 OC(C#C)C1=CN=CN1 3.41876 1.208810 0.923010 2.2678 72.47 -0.2279 0.0059 0.2338 1194.5032 0.113156 -416.798804 -416.790564 -416.789620 -416.832260 30.415 -1558.878566 -1567.039948 -1575.336872 -1456.743318 26051 gdb_26052 OC(C#C)C1=CN=CO1 3.34945 1.150270 1.048990 1.6833 69.12 -0.2500 -0.0147 0.2353 1145.9907 0.100421 -436.665843 -436.657717 -436.656773 -436.699292 29.282 -1487.715280 -1495.059645 -1502.763573 -1392.313204 26052 gdb_26053 OC(C#C)C1=NC=CN1 3.42814 1.235120 0.946960 2.6126 72.54 -0.2231 0.0149 0.2380 1181.0674 0.112971 -416.799247 -416.790998 -416.790054 -416.832751 30.537 -1559.156552 -1567.312287 -1575.609211 -1457.051425 26053 gdb_26054 OC(C#C)C1=NC=CO1 3.21242 1.251710 1.033840 2.5845 68.40 -0.2535 -0.0107 0.2428 1130.7565 0.100306 -436.667512 -436.659410 -436.658466 -436.701036 29.326 -1488.762592 -1496.122018 -1503.825946 -1393.407580 26054 gdb_26055 OC(C#N)C1=CC=CN1 3.39973 1.206110 0.925320 4.3669 72.48 -0.2241 -0.0050 0.2191 1191.6399 0.114019 -416.846485 -416.838358 -416.837414 -416.880099 29.819 -1588.798822 -1597.031113 -1605.328037 -1486.762721 26055 gdb_26056 OC(C#N)C1=CC=CO1 3.31859 1.148000 1.061300 4.0828 68.71 -0.2456 -0.0204 0.2253 1141.2818 0.101372 -436.712401 -436.704471 -436.703527 -436.745752 28.533 -1516.930844 -1524.398201 -1532.102129 -1421.467272 26056 gdb_26057 OC(C#N)C1=CN=CN1 3.44326 1.208170 0.931320 4.7793 67.83 -0.2464 -0.0154 0.2309 1166.7454 0.102734 -432.903396 -432.895483 -432.894539 -432.936808 28.418 -1475.906816 -1483.384213 -1491.088141 -1380.121332 26057 gdb_26058 OC(C#N)C1=CN=CO1 3.39511 1.148900 1.054740 2.3676 64.22 -0.2702 -0.0345 0.2357 1120.5469 0.090037 -452.770344 -452.762591 -452.761647 -452.803590 27.248 -1404.686427 -1411.375673 -1418.486605 -1315.534340 26058 gdb_26059 OC(C#N)C1=NC=CN1 3.28081 1.285980 0.979940 4.5616 67.28 -0.2499 -0.0017 0.2482 1131.9958 0.102581 -432.907262 -432.899404 -432.898460 -432.940733 28.365 -1478.332765 -1485.844676 -1493.548604 -1382.584305 26059 gdb_26060 OC(C#N)C1=NC=CO1 3.27477 1.256640 1.030570 4.4763 63.54 -0.2713 -0.0296 0.2417 1106.6765 0.089940 -452.772319 -452.764605 -452.763661 -452.805558 27.268 -1405.925757 -1412.639476 -1419.750408 -1316.769278 26060 gdb_26061 CC(C#C)C1=CNC=C1 3.23768 1.163710 0.917670 1.9008 83.57 -0.2040 0.0460 0.2500 1273.8122 0.147688 -364.816659 -364.807827 -364.806883 -364.850584 33.507 -1855.020143 -1865.476953 -1875.552865 -1733.686885 26061 gdb_26062 CC(C#C)C1=CNC=N1 3.30273 1.201340 0.934100 3.2479 79.40 -0.2219 0.0311 0.2530 1234.4144 0.136421 -380.879503 -380.870930 -380.869986 -380.913127 32.082 -1745.851147 -1755.581302 -1765.064218 -1630.706383 26062 gdb_26063 CC(C#C)C1=COC=C1 3.25500 1.171700 0.916800 0.9347 79.07 -0.2232 0.0192 0.2424 1254.1407 0.135246 -384.683723 -384.675177 -384.674233 -384.717393 31.991 -1783.872545 -1793.620270 -1803.103186 -1669.116837 26063 gdb_26064 CC(C#C)C1=COC=N1 3.32352 1.202940 0.934950 0.8479 74.95 -0.2443 0.0019 0.2462 1215.9558 0.123927 -400.747642 -400.739299 -400.738355 -400.781103 30.709 -1675.378121 -1684.364050 -1693.253970 -1566.868638 26064 gdb_26065 CC(C#N)C1=CNC=C1 3.25418 1.172500 0.925360 4.2148 78.40 -0.2177 0.0323 0.2500 1242.9451 0.137537 -380.926580 -380.918119 -380.917175 -380.960391 31.309 -1775.392388 -1785.192824 -1794.675740 -1660.364969 26065 gdb_26066 CC(C#N)C1=CNC=N1 3.31748 1.211700 0.940910 4.2886 74.26 -0.2368 0.0177 0.2545 1203.9583 0.126229 -396.988967 -396.980755 -396.979811 -397.022491 29.910 -1665.936621 -1675.004126 -1683.894046 -1557.106480 26066 gdb_26067 CC(C#N)C1=COC=C1 3.27895 1.177920 0.923780 4.0370 73.98 -0.2375 0.0054 0.2428 1224.4833 0.125008 -400.792045 -400.783849 -400.782905 -400.825595 29.876 -1703.241404 -1712.319576 -1721.209496 -1594.787768 26067 gdb_26068 CC(C#N)C1=COC=N1 3.34758 1.209520 0.940820 2.8687 69.91 -0.2600 -0.0119 0.2481 1187.0501 0.113638 -416.855447 -416.847444 -416.846500 -416.888814 28.620 -1594.422558 -1602.732660 -1611.029584 -1492.231462 26068 gdb_26069 NC(C#C)C1=COC=N1 3.31078 1.115890 1.036570 0.9237 72.04 -0.2434 -0.0034 0.2400 1179.2770 0.113289 -416.787309 -416.779092 -416.778148 -416.820729 30.092 -1551.665350 -1559.841164 -1568.138088 -1449.507512 26069 gdb_26070 NC(C#N)C1=CNC=C1 3.27996 1.172350 0.934450 5.4505 74.95 -0.2223 0.0248 0.2470 1216.2096 0.126677 -396.966217 -396.957843 -396.956898 -396.999941 30.837 -1651.660791 -1660.626640 -1669.515932 -1542.956152 26070 gdb_26071 NC(C#N)C1=CNC=N1 3.31290 1.120400 1.043540 5.6096 71.45 -0.2435 0.0101 0.2536 1169.2452 0.115625 -413.028768 -413.020733 -413.019789 -413.062100 29.280 -1542.307935 -1550.597329 -1558.894253 -1439.734687 26071 gdb_26072 NC(C#N)C1=COC=C1 3.33314 1.190580 0.910740 2.2582 70.59 -0.2365 0.0024 0.2388 1204.0149 0.114378 -416.833894 -416.825910 -416.824966 -416.867129 29.268 -1580.897856 -1589.219881 -1597.516805 -1478.623930 26072 gdb_26073 NC(C#N)C1=COC=N1 3.38193 1.221930 0.941950 3.7978 66.31 -0.2602 -0.0165 0.2437 1160.7147 0.102847 -432.894959 -432.887088 -432.886144 -432.928195 28.087 -1470.612522 -1478.116275 -1485.820203 -1374.716597 26073 gdb_26074 OC(C#C)C1=CNC=C1 3.28902 1.194200 0.907270 2.8372 76.12 -0.2094 0.0310 0.2404 1229.3142 0.124305 -400.738120 -400.729613 -400.728669 -400.771726 32.081 -1669.402981 -1678.285998 -1687.175918 -1560.984486 26074 gdb_26075 OC(C#C)C1=CNC=N1 3.31153 1.212230 0.948700 3.7977 72.11 -0.2272 0.0274 0.2547 1188.0136 0.112822 -416.797655 -416.789310 -416.788366 -416.831238 30.793 -1558.157558 -1566.253051 -1574.549975 -1456.102004 26075 gdb_26076 OC(C#C)C1=COC=C1 3.31008 1.188970 0.912990 1.4160 71.62 -0.2286 0.0112 0.2398 1209.5225 0.111802 -420.604449 -420.596214 -420.595269 -420.637858 30.601 -1597.794164 -1605.959311 -1614.255607 -1495.989614 26076 gdb_26077 OC(C#C)C1=COC=N1 3.33840 1.206250 0.953280 1.4997 67.72 -0.2496 -0.0017 0.2479 1169.2503 0.100269 -436.665412 -436.657276 -436.656332 -436.698857 29.457 -1487.444824 -1494.782914 -1502.486842 -1392.040238 26077 gdb_26078 OC(C#N)C1=CNC=C1 3.32681 1.194230 0.925400 5.0173 71.57 -0.2283 0.0135 0.2418 1195.6182 0.114052 -416.847129 -416.838970 -416.838026 -416.880696 29.949 -1589.202938 -1597.415148 -1605.712072 -1487.137344 26078 gdb_26079 OC(C#N)C1=CNC=N1 3.31096 1.157510 1.029710 7.0618 67.40 -0.2512 0.0020 0.2532 1144.7372 0.102949 -432.907789 -432.899981 -432.899037 -432.941194 28.269 -1478.663463 -1486.206748 -1493.910676 -1382.873586 26079 gdb_26080 OC(C#N)C1=COC=C1 3.35037 1.195800 0.914110 2.9242 66.74 -0.2445 -0.0075 0.2370 1182.3462 0.101479 -436.710316 -436.702446 -436.701502 -436.743604 28.515 -1515.622488 -1523.127495 -1530.831423 -1420.119383 26080 gdb_26081 OC(C#N)C1=COC=N1 3.36675 1.131990 1.042330 4.4730 63.18 -0.2739 -0.0264 0.2475 1129.1929 0.090265 -452.772724 -452.765079 -452.764135 -452.805910 27.103 -1406.179898 -1412.936915 -1420.047847 -1316.990161 26081 gdb_26082 CC(C#C)N1C=CC=C1 3.28235 1.163520 1.013260 1.8773 83.92 -0.2029 0.0339 0.2368 1225.4609 0.147396 -364.809151 -364.800441 -364.799497 -364.843117 32.876 -1850.308805 -1860.842171 -1870.918083 -1729.001276 26082 gdb_26083 CC(C#C)N1C=CN=C1 3.32697 1.203800 0.997370 3.9242 79.18 -0.2226 0.0253 0.2479 1199.0906 0.136224 -380.868082 -380.859575 -380.858631 -380.901938 31.460 -1738.684367 -1748.455937 -1757.938853 -1623.685185 26083 gdb_26084 CC(C#N)N1C=CC=C1 3.29097 1.152040 1.031380 3.3881 78.94 -0.2176 0.0144 0.2320 1198.9539 0.137002 -380.914679 -380.906288 -380.905344 -380.948598 30.897 -1767.924404 -1777.768765 -1787.251681 -1652.964755 26084 gdb_26085 CC(C#N)N1C=CN=C1 3.35260 1.186840 1.016560 4.6290 74.26 -0.2377 0.0049 0.2425 1172.7749 0.125712 -396.972155 -396.963941 -396.962996 -397.006154 29.531 -1655.386940 -1664.453190 -1673.342482 -1546.854866 26085 gdb_26086 CC(C)(C)c1ccc[nH]1 3.03455 1.203940 1.065150 1.7465 88.64 -0.1941 0.0503 0.2444 1258.0818 0.194285 -367.262566 -367.253080 -367.252136 -367.296466 37.022 -2134.145559 -2147.746189 -2160.194085 -1986.054690 26086 gdb_26087 CC(C)(C)c1ccco1 3.05845 1.237030 1.093720 0.4029 84.78 -0.2123 0.0242 0.2365 1222.5065 0.181805 -387.134052 -387.124831 -387.123887 -387.167726 35.591 -2065.772806 -2078.651173 -2090.506073 -1924.277684 26087 gdb_26088 CC(C)(C)c1cnc[nH]1 3.08850 1.202800 1.070900 3.7068 84.06 -0.2144 0.0361 0.2505 1233.2086 0.183093 -383.322322 -383.313053 -383.312109 -383.356112 35.572 -2023.038815 -2035.886435 -2047.741335 -1881.256294 26088 gdb_26089 CC(C)(C)c1cnco1 3.11282 1.233790 1.098290 2.1021 80.30 -0.2351 0.0079 0.2431 1199.2004 0.170563 -403.194899 -403.185844 -403.184900 -403.228524 34.278 -1955.350674 -1967.444028 -1978.705932 -1820.202179 26089 gdb_26090 CC(C)(C)c1[nH]ccn1 3.06533 1.245680 1.100800 3.1996 84.51 -0.2131 0.0396 0.2527 1215.1890 0.183080 -383.325360 -383.316116 -383.315172 -383.359476 35.578 -2024.945188 -2037.808495 -2049.663395 -1883.367235 26090 gdb_26091 CC(C)(C)c1ncco1 3.08806 1.276060 1.128360 1.2984 80.39 -0.2357 0.0097 0.2454 1182.4065 0.170327 -403.197011 -403.187879 -403.186934 -403.231017 34.438 -1956.675973 -1968.721009 -1979.982285 -1821.766559 26091 gdb_26092 CC(C)(c1ccc[nH]1)O 3.14387 1.215180 1.073890 0.8118 81.66 -0.1986 0.0430 0.2415 1210.6849 0.170823 -403.194501 -403.185346 -403.184402 -403.228109 35.607 -1955.100926 -1967.131528 -1978.393432 -1819.941762 26092 gdb_26093 CC(C)(c1ccco1)O 3.16174 1.234360 1.098720 1.1626 77.81 -0.2174 0.0188 0.2362 1180.2619 0.157968 -423.061925 -423.052890 -423.051946 -423.095542 34.492 -1884.179231 -1895.396582 -1906.065490 -1755.763279 26093 gdb_26094 CC(C)(c1cnc[nH]1)O 3.20370 1.212650 1.078120 2.5822 77.01 -0.2192 0.0298 0.2490 1186.7511 0.159557 -419.253411 -419.244439 -419.243494 -419.286992 34.213 -1843.463310 -1854.719566 -1865.387847 -1714.664577 26094 gdb_26095 CC(C)(c1cnco1)O 3.21835 1.239900 1.110590 3.2465 73.51 -0.2350 0.0073 0.2423 1153.7809 0.146448 -439.120814 -439.111814 -439.110869 -439.154634 33.388 -1772.528437 -1782.878571 -1792.953855 -1650.617244 26095 gdb_26096 CC(C)(c1[nH]ccn1)O 3.17084 1.254150 1.113670 2.3521 77.27 -0.2164 0.0351 0.2515 1167.8014 0.159372 -419.257096 -419.248080 -419.247136 -419.290727 34.371 -1845.775680 -1857.004326 -1867.673234 -1717.008324 26096 gdb_26097 CC(C)(c1ncco1)O 3.20684 1.287560 1.132770 1.4583 73.51 -0.2400 0.0042 0.2443 1139.9988 0.146315 -439.120870 -439.111874 -439.110930 -439.154793 33.441 -1772.563578 -1782.916221 -1792.992133 -1650.717018 26097 gdb_26098 CC(C)(C)c1cc[nH]c1 3.04364 1.174760 1.042310 1.8448 88.19 -0.2000 0.0507 0.2507 1273.9297 0.194213 -367.260800 -367.251305 -367.250361 -367.294738 37.121 -2133.037378 -2146.632360 -2159.080256 -1984.970354 26098 gdb_26099 CC(C)(C)c1c[nH]cn1 3.07798 1.218640 1.080780 3.3227 84.30 -0.2173 0.0356 0.2528 1227.6248 0.182991 -383.324409 -383.315179 -383.314235 -383.358010 35.687 -2024.348427 -2037.220519 -2049.075419 -1882.447306 26099 gdb_26100 CC(C)(C)c1ccoc1 3.07229 1.173540 1.044970 0.7983 83.69 -0.2188 0.0238 0.2425 1254.3394 0.181788 -387.129069 -387.119853 -387.118909 -387.162798 35.610 -2062.645928 -2075.527433 -2087.382333 -1921.185319 26100 gdb_26101 CC(C)(C)c1cocn1 3.10633 1.215370 1.082080 1.1199 79.78 -0.2393 0.0068 0.2461 1209.6061 0.170516 -403.193680 -403.184668 -403.183724 -403.227174 34.328 -1954.585741 -1966.706077 -1977.967981 -1819.355041 26101 gdb_26102 CC(C)(c1cc[nH]c1)O 3.15246 1.181390 1.045000 3.2912 81.16 -0.2064 0.0417 0.2481 1229.2106 0.170571 -403.190776 -403.181480 -403.180535 -403.224690 35.973 -1952.763455 -1964.705579 -1975.966855 -1817.796309 26102 gdb_26103 CC(C)(c1c[nH]cn1)O 3.18308 1.217880 1.088140 3.5357 77.15 -0.2207 0.0315 0.2522 1184.0240 0.159222 -419.253878 -419.244821 -419.243877 -419.287426 34.583 -1843.756356 -1854.959275 -1865.628183 -1714.936916 26103 gdb_26104 CC(C)(c1ccoc1)O 3.18501 1.179640 1.046190 0.7445 76.68 -0.2249 0.0162 0.2412 1210.4979 0.158115 -423.058155 -423.049133 -423.048189 -423.091904 34.471 -1881.813522 -1893.039031 -1903.707939 -1753.480402 26104 gdb_26105 CC(C)(c1cocn1)O 3.21304 1.223600 1.096190 0.9074 72.93 -0.2380 0.0071 0.2452 1162.7279 0.146560 -439.122124 -439.113212 -439.112268 -439.155647 33.370 -1773.350474 -1783.755828 -1793.831740 -1651.252910 26105 gdb_26106 CC(C)(C)n1cccc1 3.05150 1.250090 1.104560 2.2673 88.05 -0.1966 0.0512 0.2477 1225.3593 0.194166 -367.256818 -367.247527 -367.246583 -367.290772 36.461 -2130.538637 -2144.261631 -2156.709527 -1982.481654 26106 gdb_26107 CC(C)(C)n1ccnc1 3.10283 1.251730 1.112490 4.2254 83.34 -0.2172 0.0376 0.2548 1199.8158 0.183041 -383.317464 -383.308379 -383.307435 -383.351191 35.044 -2019.990377 -2032.953457 -2044.808358 -1878.168322 26107 gdb_26108 CC(=Nc1cnco1)N 4.75641 1.040480 0.858660 4.9406 82.17 -0.1942 -0.0137 0.1805 1285.7804 0.125035 -434.113142 -434.104726 -434.103781 -434.146931 30.836 -1607.181698 -1616.120564 -1625.009857 -1498.261824 26108 gdb_26109 CC(=Nc1ncco1)N 4.67762 1.076260 0.883910 4.4619 81.32 -0.1983 -0.0150 0.1833 1262.8368 0.124850 -434.113907 -434.105430 -434.104486 -434.148329 30.933 -1607.661743 -1616.562330 -1625.452250 -1499.139081 26109 gdb_26110 Cc1cc[nH]c1C(C)C 2.37943 1.285620 1.026680 1.5907 90.03 -0.1897 0.0533 0.2429 1305.8916 0.193940 -367.266442 -367.256353 -367.255409 -367.302198 37.249 -2136.577784 -2149.800026 -2162.247922 -1989.651571 26110 gdb_26111 Cc1ccoc1C(C)C 2.40265 1.313950 1.048960 0.6606 86.00 -0.2067 0.0283 0.2349 1274.4258 0.181644 -387.138252 -387.128535 -387.127591 -387.173183 35.743 -2068.408343 -2080.975466 -2092.830366 -1927.702000 26111 gdb_26112 Cc1c([nH]cn1)C(C)C 2.47125 1.271240 1.034010 3.4092 85.66 -0.2059 0.0396 0.2455 1282.0934 0.182750 -383.329180 -383.319384 -383.318440 -383.364432 35.819 -2027.342272 -2039.859194 -2051.714094 -1886.477169 26112 gdb_26113 Cc1c(ocn1)C(C)C 2.49825 1.295640 1.054910 1.8177 81.74 -0.2255 0.0126 0.2381 1252.6494 0.170400 -403.202234 -403.192738 -403.191793 -403.236952 34.439 -1959.953453 -1971.770075 -1983.031351 -1825.490824 26113 gdb_26114 CC(C)c1c(cc[nH]1)N 2.43586 1.293010 1.027150 1.7576 86.58 -0.1686 0.0551 0.2237 1276.7185 0.182894 -383.309824 -383.299788 -383.298844 -383.345977 37.230 -2015.196208 -2027.562528 -2039.417428 -1874.896491 26114 gdb_26115 CC(C)c1c(cco1)N 2.46100 1.311680 1.050930 1.5205 82.75 -0.1858 0.0308 0.2167 1247.1521 0.170837 -403.181632 -403.172109 -403.171165 -403.216201 35.509 -1947.025513 -1958.825192 -1970.087096 -1812.469385 26115 gdb_26116 CC(C)c1c(nc[nH]1)N 2.53325 1.274160 1.035940 2.8849 82.24 -0.1821 0.0384 0.2205 1254.4755 0.172029 -399.376340 -399.366699 -399.365754 -399.411238 35.541 -1908.331425 -1920.056431 -1931.317707 -1773.621558 26116 gdb_26117 CC(C)c1c(nco1)N 2.56996 1.288220 1.056730 1.7950 78.62 -0.1960 0.0134 0.2094 1227.0547 0.159615 -419.248749 -419.239408 -419.238464 -419.283293 34.205 -1840.537863 -1851.562568 -1862.231476 -1712.343422 26117 gdb_26118 CC(C)c1c(cc[nH]1)O 2.46233 1.287420 1.036140 1.2964 82.60 -0.1784 0.0505 0.2289 1256.0394 0.170427 -403.189037 -403.179237 -403.178293 -403.223973 36.323 -1951.672217 -1963.298076 -1974.559980 -1817.346385 26118 gdb_26119 CC(C)c1c(cco1)O 2.48409 1.311680 1.055800 1.6032 78.88 -0.1959 0.0248 0.2207 1226.8957 0.158053 -423.059140 -423.049643 -423.048698 -423.093847 34.719 -1882.431619 -1893.359060 -1904.027341 -1754.699652 26119 gdb_26120 CC(C)c1c(nc[nH]1)O 2.57286 1.267920 1.042150 2.6373 78.43 -0.1911 0.0337 0.2248 1234.0959 0.159805 -419.258117 -419.248885 -419.247941 -419.292410 34.375 -1846.416367 -1857.509471 -1868.178379 -1718.064421 26120 gdb_26121 CC(C)c1c(nco1)O 2.60161 1.287970 1.060660 0.5016 74.78 -0.2105 0.0060 0.2165 1206.5739 0.147313 -439.128757 -439.119759 -439.118815 -439.162859 32.990 -1777.512741 -1787.864130 -1797.940042 -1655.778505 26121 gdb_26122 CC([NH3+])C1=C([O-])C=CO1 2.02065 1.088960 0.874960 3.8131 80.44 -0.2369 -0.0653 0.1716 1432.4793 0.142998 -439.108170 -439.096678 -439.095734 -439.146777 37.893 -1764.594214 -1773.380595 -1783.456507 -1645.686906 26122 gdb_26123 CC(O)C1=C(C)C=CN1 2.40579 1.473760 0.947550 0.9454 82.48 -0.1931 0.0407 0.2337 1251.8670 0.171275 -403.191341 -403.182003 -403.181059 -403.225589 35.359 -1953.117997 -1965.033766 -1976.295670 -1818.360440 26123 gdb_26124 CC(O)C1=C(C)C=CO1 2.42825 1.502380 0.973940 1.1650 78.88 -0.2137 0.0158 0.2295 1221.2052 0.158338 -423.061194 -423.051893 -423.050949 -423.095720 34.394 -1883.720522 -1894.770956 -1905.439864 -1755.874976 26124 gdb_26125 CC(O)C1=C(C)N=CN1 2.48663 1.464910 0.955640 2.3827 77.98 -0.2105 0.0281 0.2387 1225.3025 0.159720 -419.253843 -419.244578 -419.243633 -419.288450 34.122 -1843.734394 -1854.806790 -1865.475070 -1715.579486 26125 gdb_26126 CC(O)C1=C(C)N=CO1 2.50954 1.501290 0.975360 1.6429 74.58 -0.2315 0.0037 0.2352 1197.0805 0.147162 -439.124402 -439.115379 -439.114434 -439.158718 33.015 -1774.779940 -1785.115640 -1795.190925 -1653.179991 26126 gdb_26127 CC(O)C1=C(N)C=CN1 2.46463 1.472300 0.967260 0.8216 79.49 -0.1772 0.0407 0.2179 1215.5538 0.160168 -419.235889 -419.226566 -419.225622 -419.270038 35.484 -1832.468097 -1843.504098 -1854.173006 -1704.025790 26127 gdb_26128 CC(O)C1=C(N)C=CO1 2.49822 1.522920 0.984720 1.7642 75.75 -0.1885 0.0209 0.2093 1184.3330 0.147962 -439.108569 -439.099702 -439.098758 -439.142084 33.810 -1764.844590 -1775.278182 -1785.354094 -1642.742006 26128 gdb_26129 CC(O)C1=C(N)N=CN1 2.55040 1.462620 0.980590 1.3896 75.13 -0.1883 0.0278 0.2162 1187.0984 0.149045 -435.302717 -435.293687 -435.292743 -435.336653 33.963 -1725.799097 -1736.129778 -1746.205690 -1603.600505 26129 gdb_26130 CC(O)C1=C(N)N=CO1 2.58999 1.510180 0.991300 1.9260 71.60 -0.1980 0.0064 0.2044 1160.4454 0.136671 -455.174592 -455.165918 -455.164974 -455.208041 32.538 -1657.670445 -1667.335966 -1676.818882 -1541.903820 26130 gdb_26131 CC(O)C1=C(O)C=CN1 2.49547 1.489040 0.961460 1.4865 75.34 -0.1852 0.0424 0.2277 1196.6399 0.147504 -439.116092 -439.106913 -439.105969 -439.150143 34.539 -1769.565340 -1779.803149 -1789.879061 -1647.799101 26131 gdb_26132 CC(O)C1=C(O)C=CO1 2.54696 1.319390 1.051490 2.8362 71.55 -0.2059 0.0142 0.2201 1182.2815 0.134604 -458.982852 -458.973659 -458.972715 -459.017218 33.442 -1698.226979 -1707.567451 -1717.050367 -1583.395970 26132 gdb_26133 CC(O)C1=C(O)N=CN1 2.59221 1.476450 0.971730 1.4609 71.06 -0.1987 0.0262 0.2249 1169.8314 0.136704 -455.185257 -455.176525 -455.175581 -455.218975 32.723 -1664.362828 -1673.991954 -1683.474870 -1548.765003 26133 gdb_26134 CC(O)C1=C(O)N=CO1 2.67100 1.294890 1.054300 1.7379 67.50 -0.2202 -0.0037 0.2165 1162.7495 0.123780 -475.051800 -475.043074 -475.042130 -475.085677 31.733 -1592.888298 -1601.632636 -1610.522556 -1484.127811 26134 gdb_26135 Cc1cc[nH]c1N(C)C 2.44971 1.360990 1.068920 2.1170 87.06 -0.1932 0.0511 0.2443 1245.3541 0.182219 -383.297037 -383.287145 -383.286201 -383.332098 36.323 -2007.172250 -2019.628931 -2031.483831 -1866.187293 26135 gdb_26136 Cc1ccoc1N(C)C 2.46323 1.390280 1.090030 0.1892 83.09 -0.2094 0.0264 0.2358 1216.5090 0.169993 -403.170626 -403.161053 -403.160108 -403.205452 34.781 -1940.119149 -1951.887452 -1963.148729 -1805.724291 26136 gdb_26137 Cc1c(ocn1)N(C)C 2.55418 1.369470 1.095010 2.1166 78.85 -0.2289 0.0110 0.2399 1196.4029 0.158670 -419.233868 -419.224469 -419.223525 -419.268566 33.548 -1831.199901 -1842.188211 -1852.857119 -1703.102097 26137 gdb_26138 CN(C)c1c(cco1)N 2.52844 1.389580 1.093360 1.1718 79.97 -0.1870 0.0300 0.2170 1188.6847 0.159408 -419.215737 -419.206449 -419.205505 -419.249842 34.406 -1819.822536 -1830.880499 -1841.549407 -1691.352618 26138 gdb_26139 CN(C)c1c(nco1)N 2.63150 1.364390 1.095570 2.0980 75.93 -0.1961 0.0143 0.2104 1170.9181 0.148046 -435.281780 -435.272640 -435.271696 -435.315853 33.246 -1712.660941 -1722.922596 -1732.998508 -1590.548317 26139 gdb_26140 CN(C)c1c(cc[nH]1)O 2.55328 1.360740 1.080710 3.3571 79.49 -0.1824 0.0483 0.2307 1193.4836 0.159237 -419.220986 -419.211643 -419.210699 -419.255024 34.860 -1823.116330 -1834.139781 -1844.808689 -1694.604370 26140 gdb_26141 CN(C)c1c(cco1)O 2.56284 1.385660 1.098780 1.4333 75.79 -0.1998 0.0240 0.2238 1167.2482 0.147156 -439.093817 -439.084873 -439.083929 -439.127581 33.114 -1755.587577 -1765.972851 -1776.048763 -1633.641243 26141 gdb_26142 CN(C)c1c(nc[nH]1)O 2.64813 1.329890 1.078550 3.1228 75.63 -0.1949 0.0319 0.2268 1182.4414 0.147881 -435.285180 -435.276021 -435.275076 -435.319527 33.453 -1714.794472 -1725.044204 -1735.119488 -1592.853785 26142 gdb_26143 CN(C)c1c(nco1)O 2.66811 1.349980 1.096000 0.9987 72.10 -0.2138 0.0056 0.2195 1156.9899 0.135527 -455.158619 -455.149696 -455.148751 -455.192732 32.096 -1647.647244 -1657.156515 -1666.638804 -1532.297284 26143 gdb_26144 Cc1c(cc[nH]1)C(C)C 2.42556 1.251050 1.011670 1.9379 90.02 -0.1904 0.0498 0.2402 1317.0268 0.193970 -367.266714 -367.256681 -367.255737 -367.302150 37.214 -2136.748466 -2150.005849 -2162.453745 -1989.621451 26144 gdb_26145 Cc1c(nc[nH]1)C(C)C 2.45910 1.286560 1.040850 3.5624 85.99 -0.2071 0.0363 0.2434 1277.6055 0.182841 -383.330311 -383.320581 -383.319637 -383.365175 35.770 -2028.051985 -2040.610322 -2052.465222 -1886.943408 26145 gdb_26146 Cc1c(cco1)C(C)C 2.48544 1.242240 1.016270 0.6589 85.70 -0.2070 0.0264 0.2334 1297.6328 0.181529 -387.137793 -387.128073 -387.127129 -387.172835 35.748 -2068.120317 -2080.685557 -2092.540457 -1927.483627 26146 gdb_26147 Cc1c(nco1)C(C)C 2.52278 1.274060 1.044030 1.6974 81.73 -0.2263 0.0107 0.2370 1260.1926 0.170398 -403.202563 -403.193103 -403.192159 -403.237146 34.413 -1960.159903 -1971.999116 -1983.261020 -1825.612561 26147 gdb_26148 CC(C)c1cc[nH]c1N 2.46665 1.252800 1.018910 1.1508 85.49 -0.1922 0.0544 0.2466 1287.5065 0.183045 -383.312182 -383.302183 -383.301239 -383.348172 36.804 -2016.675874 -2029.065412 -2040.920312 -1876.273873 26148 gdb_26149 CC(C)c1ccoc1N 2.55592 1.242960 1.019650 1.5072 82.26 -0.1801 0.0399 0.2200 1269.2615 0.170567 -403.183424 -403.173816 -403.172872 -403.218406 35.641 -1948.150009 -1959.896350 -1971.158254 -1813.853043 26149 gdb_26150 CC(C)c1c(ocn1)N 2.59130 1.272630 1.047680 2.5122 78.54 -0.1981 0.0211 0.2193 1232.1640 0.159347 -419.247213 -419.237848 -419.236904 -419.281714 34.300 -1839.574009 -1850.583654 -1861.252562 -1711.352585 26150 gdb_26151 CC(C)c1cc[nH]c1O 2.52023 1.247300 1.018900 0.8245 81.78 -0.1776 0.0557 0.2333 1267.9550 0.170325 -403.190139 -403.180411 -403.179467 -403.224903 36.269 -1952.363732 -1964.034772 -1975.296676 -1817.929969 26151 gdb_26152 CC(C)c1c([nH]cn1)O 2.55353 1.279860 1.046250 2.5282 78.05 -0.1946 0.0451 0.2397 1229.8660 0.159223 -419.251906 -419.242507 -419.241563 -419.286259 34.728 -1842.518909 -1853.507219 -1864.176127 -1714.204613 26152 gdb_26153 CC([NH3+])C1=C([O-])OC=C1 1.90954 1.196590 0.741830 2.6183 81.62 -0.2237 -0.0594 0.1643 1517.3500 0.143746 -439.127337 -439.116337 -439.115393 -439.164476 37.444 -1776.621679 -1785.716794 -1795.792706 -1656.793187 26153 gdb_26154 CC([NH3+])C1=C([O-])OC=N1 1.90820 1.245510 0.760130 1.0046 77.47 -0.2483 -0.0688 0.1795 1469.2028 0.132473 -455.191844 -455.181095 -455.180151 -455.228662 36.125 -1668.496230 -1676.859670 -1686.342586 -1554.843683 26154 gdb_26155 CC(O)C1=C(C)NC=C1 2.48243 1.408500 0.957410 2.5574 82.65 -0.1949 0.0401 0.2349 1256.1833 0.170930 -403.193003 -403.183490 -403.182546 -403.227290 35.776 -1954.160917 -1965.966872 -1977.228776 -1819.427833 26155 gdb_26156 CC(O)C1=C(C)NC=N1 2.51460 1.328710 1.028370 4.9068 78.42 -0.2175 0.0254 0.2429 1225.4610 0.159593 -419.257196 -419.247838 -419.246894 -419.292118 34.238 -1845.838431 -1856.852469 -1867.521377 -1717.881189 26156 gdb_26157 CC(O)C1=C(C)OC=C1 2.53802 1.414100 0.953700 1.0674 78.38 -0.2115 0.0168 0.2283 1237.6013 0.158420 -423.062407 -423.053191 -423.052247 -423.096619 34.327 -1884.481691 -1895.585462 -1906.254370 -1756.439107 26157 gdb_26158 CC(O)C1=C(C)OC=N1 2.58606 1.294810 1.038730 2.3736 74.33 -0.2367 0.0006 0.2373 1210.9810 0.147076 -439.127940 -439.118829 -439.117884 -439.162312 32.989 -1777.000066 -1787.280546 -1797.355831 -1655.435258 26158 gdb_26159 CC(O)C1=C(N)NC=C1 2.55597 1.438250 0.962840 1.5754 78.96 -0.1786 0.0500 0.2286 1219.9598 0.160437 -419.240936 -419.231824 -419.230879 -419.274525 35.126 -1835.635135 -1846.803540 -1857.471821 -1706.841423 26159 gdb_26160 CC(O)C1=C(N)NC=N1 2.56196 1.501020 0.979340 3.5423 75.18 -0.1878 0.0411 0.2289 1183.6632 0.149096 -435.302107 -435.293197 -435.292252 -435.335670 33.831 -1725.416317 -1735.822298 -1745.897583 -1602.983663 26160 gdb_26161 CC(O)C1=C(N)OC=C1 2.62930 1.435260 0.967980 1.5307 75.14 -0.1812 0.0352 0.2165 1198.3943 0.147870 -439.112780 -439.103956 -439.103011 -439.146129 33.880 -1767.487030 -1777.947605 -1788.022890 -1645.280280 26161 gdb_26162 CC(O)C1=C(N)OC=N1 2.62857 1.491980 0.985770 2.1753 71.33 -0.1978 0.0186 0.2164 1163.3227 0.136469 -455.175529 -455.166857 -455.165912 -455.208931 32.609 -1658.258421 -1667.925197 -1677.407486 -1542.462303 26162 gdb_26163 CC(O)C1=C(O)NC=C1 2.62194 1.464470 0.970970 1.2597 74.53 -0.1778 0.0587 0.2365 1189.5773 0.148337 -439.123444 -439.114788 -439.113844 -439.156584 33.583 -1774.178786 -1784.744783 -1794.820695 -1651.840886 26163 gdb_26164 CC(O)C1=C(O)NC=N1 2.61668 1.520730 0.994180 1.8356 70.65 -0.1939 0.0433 0.2373 1152.1535 0.137020 -455.184414 -455.175964 -455.175020 -455.217530 32.184 -1663.833838 -1673.639922 -1683.122838 -1547.858253 26164 gdb_26165 Cc1c(cc[nH]1)N(C)C 2.50178 1.329410 1.056190 1.6217 87.01 -0.1926 0.0489 0.2414 1252.3717 0.182436 -383.296674 -383.286895 -383.285951 -383.331736 36.146 -2006.944464 -2019.472054 -2031.326954 -1865.960135 26165 gdb_26166 Cc1c(nc[nH]1)N(C)C 2.52618 1.368850 1.086040 3.0840 82.83 -0.2080 0.0351 0.2432 1214.7638 0.171374 -399.361772 -399.352251 -399.351307 -399.396579 34.681 -1899.189874 -1910.990181 -1922.252085 -1764.422904 26166 gdb_26167 Cc1c(cco1)N(C)C 2.55748 1.319560 1.060160 0.8036 82.78 -0.2097 0.0248 0.2345 1234.3691 0.169939 -403.166592 -403.157079 -403.156135 -403.201566 34.705 -1937.587777 -1949.393732 -1960.655636 -1803.285791 26167 gdb_26168 Cc1c(nco1)N(C)C 2.58600 1.354240 1.088280 1.0805 78.66 -0.2210 0.0092 0.2303 1198.8414 0.158780 -419.233074 -419.223753 -419.222809 -419.267804 33.412 -1830.701659 -1841.738915 -1852.407823 -1702.623935 26168 gdb_26169 CN(C)c1c([nH]cn1)N 2.59012 1.369020 1.093490 2.9282 79.21 -0.1908 0.0423 0.2330 1185.3762 0.160714 -415.406655 -415.397383 -415.396439 -415.440770 34.281 -1778.750189 -1789.817565 -1800.486473 -1649.926356 26169 gdb_26170 CN(C)c1ccoc1N 2.63849 1.323760 1.066000 1.3641 79.44 -0.1816 0.0382 0.2198 1204.2150 0.159237 -419.213871 -419.204614 -419.203670 -419.248020 34.433 -1818.651604 -1829.729020 -1840.397928 -1690.209297 26170 gdb_26171 CN(C)c1c(ocn1)N 2.66207 1.355590 1.093910 1.9736 75.56 -0.1989 0.0202 0.2191 1169.7088 0.148027 -435.279326 -435.270250 -435.269306 -435.313356 33.132 -1711.121034 -1721.422849 -1731.498761 -1588.981427 26171 gdb_26172 CN(C)c1cc[nH]c1O 2.62066 1.331330 1.071070 0.2180 78.78 -0.1777 0.0618 0.2395 1198.8983 0.159473 -419.222558 -419.213361 -419.212417 -419.256393 34.643 -1824.102775 -1835.217841 -1845.886749 -1695.463430 26172 gdb_26173 CN(C)c1c([nH]cn1)O 2.60025 1.542950 0.989170 3.1189 76.19 -0.1683 0.0402 0.2085 1176.0640 0.147706 -435.280721 -435.271427 -435.270483 -435.315122 33.854 -1711.996409 -1722.161427 -1732.237339 -1590.089608 26173 gdb_26174 CN(C)c1ccoc1O 2.67964 1.323560 1.076140 2.2725 74.71 -0.1948 0.0353 0.2301 1180.6367 0.147117 -439.091826 -439.082957 -439.082013 -439.125504 33.032 -1754.338206 -1764.770544 -1774.846456 -1632.337907 26174 gdb_26175 Cc1cc([nH]c1)C(C)C 3.86286 0.898660 0.871320 1.5995 90.99 -0.1898 0.0538 0.2436 1497.9589 0.194003 -367.267715 -367.257670 -367.256726 -367.302946 37.269 -2137.376603 -2150.626455 -2163.074351 -1990.120948 26175 gdb_26176 Cc1cc(oc1)C(C)C 3.97532 0.916480 0.893870 0.5998 86.86 -0.2071 0.0291 0.2362 1458.4322 0.181636 -387.139420 -387.129704 -387.128760 -387.174242 35.773 -2069.141274 -2081.709024 -2093.563924 -1928.366532 26176 gdb_26177 CC(C)c1cc(c[nH]1)N 3.89546 0.904760 0.875060 1.6646 87.29 -0.1691 0.0563 0.2254 1456.1583 0.183051 -383.310980 -383.301050 -383.300106 -383.345864 37.303 -2015.921608 -2028.354444 -2040.209344 -1874.825582 26177 gdb_26178 CC(C)c1cc(co1)N 4.00446 0.923950 0.898550 1.4804 83.26 -0.1873 0.0331 0.2205 1415.9444 0.170822 -403.183061 -403.173544 -403.172599 -403.217492 35.651 -1947.922223 -1959.725667 -1970.986944 -1813.279499 26178 gdb_26179 CC(C)c1cc(c[nH]1)O 3.92270 0.903210 0.873920 1.8836 82.76 -0.1796 0.0510 0.2306 1428.9433 0.170532 -403.188911 -403.179202 -403.178257 -403.223603 36.309 -1951.593151 -1963.276113 -1974.537390 -1817.114207 26179 gdb_26180 CC(C)c1cc(co1)O 4.03139 0.922390 0.897380 1.9673 78.88 -0.1984 0.0264 0.2248 1389.2553 0.158152 -423.059514 -423.050129 -423.049184 -423.093911 34.718 -1882.666307 -1893.664030 -1904.332310 -1754.739812 26180 gdb_26181 Cc1c[nH]c(n1)C(C)C 3.79515 0.943940 0.910330 3.0288 86.48 -0.2057 0.0414 0.2471 1436.0031 0.182669 -383.332570 -383.322779 -383.321835 -383.367910 35.957 -2029.469528 -2041.989587 -2053.844487 -1888.659645 26181 gdb_26182 Cc1coc(n1)C(C)C 3.91221 0.960300 0.932360 1.0425 82.30 -0.2264 0.0153 0.2417 1399.4128 0.170254 -403.205030 -403.195495 -403.194551 -403.239935 34.599 -1961.707968 -1973.500117 -1984.762021 -1827.362684 26182 gdb_26183 CC(C)c1[nH]cc(n1)N 3.82292 0.952970 0.916120 2.7191 83.02 -0.1779 0.0428 0.2207 1393.5846 0.171875 -399.379662 -399.370036 -399.369092 -399.415021 35.850 -1910.416010 -1922.150428 -1933.412332 -1775.995425 26183 gdb_26184 CC(C)c1nc(co1)N 3.93702 0.971010 0.939340 1.3012 78.90 -0.1965 0.0186 0.2151 1356.0770 0.159491 -419.252117 -419.242787 -419.241842 -419.286676 34.468 -1842.651313 -1853.682921 -1864.351202 -1714.466285 26184 gdb_26185 CC(C)c1[nH]cc(n1)O 3.84934 0.953060 0.916750 2.8443 78.58 -0.1918 0.0361 0.2278 1366.0005 0.159715 -419.260632 -419.251402 -419.250458 -419.295526 34.494 -1847.994552 -1859.088911 -1869.757819 -1720.019739 26185 gdb_26186 CC(C)c1nc(co1)O 3.96330 0.970820 0.939770 1.1980 74.62 -0.2126 0.0101 0.2227 1329.2418 0.147223 -439.131419 -439.122428 -439.121484 -439.165714 33.129 -1779.183170 -1789.538951 -1799.614863 -1657.570044 26186 gdb_26187 CC([NH3+])C1=CC([O-])=CO1 3.60443 0.567160 0.554380 7.8499 95.70 -0.1827 -0.1038 0.0789 2084.9076 0.141326 -439.058129 -439.046411 -439.045467 -439.098896 38.397 -1733.193036 -1741.837600 -1751.913512 -1615.641147 26187 gdb_26188 CC(N)C1=NC(O)=CO1 4.05328 0.974210 0.931770 0.2978 71.25 -0.2146 0.0040 0.2186 1303.9963 0.136559 -455.174612 -455.165787 -455.164843 -455.208722 32.571 -1657.682995 -1667.253762 -1676.736678 -1542.331153 26188 gdb_26189 CC(O)C1=CC(C)=CN1 3.73113 0.998160 0.816090 0.6962 83.61 -0.1960 0.0403 0.2363 1438.3554 0.170809 -403.195185 -403.185590 -403.184646 -403.229867 35.690 -1955.530142 -1967.284641 -1978.546545 -1821.044923 26189 gdb_26190 CC(O)C1=CC(C)=CO1 4.13817 0.918110 0.890090 1.6935 79.36 -0.2169 0.0177 0.2346 1410.1441 0.158133 -423.063057 -423.053603 -423.052659 -423.097722 34.524 -1884.889571 -1895.843996 -1906.512904 -1757.131249 26190 gdb_26191 CC(O)C1=CC(N)=CN1 3.77339 1.005790 0.819230 0.7062 80.07 -0.1738 0.0423 0.2161 1397.2819 0.159903 -419.238513 -419.229068 -419.228123 -419.272736 35.677 -1834.114681 -1845.074125 -1855.742406 -1705.718809 26191 gdb_26192 CC(O)C1=CC(N)=CO1 4.16934 0.925930 0.894860 1.9386 75.85 -0.1955 0.0213 0.2168 1367.4116 0.147350 -439.106905 -439.097674 -439.096730 -439.141109 34.389 -1763.800415 -1774.005594 -1784.081506 -1642.130185 26192 gdb_26193 CC(O)C1=CC(O)=CN1 3.81153 1.003020 0.817550 1.3888 75.62 -0.1847 0.0374 0.2222 1371.0632 0.147370 -439.116309 -439.107089 -439.106144 -439.150324 34.678 -1769.701509 -1779.913591 -1789.988875 -1647.912680 26193 gdb_26194 CC(O)C1=NC(C)=CN1 3.51221 1.080680 0.879530 3.9302 79.12 -0.2181 0.0287 0.2468 1353.5540 0.159324 -419.260044 -419.250691 -419.249747 -419.294738 34.374 -1847.625577 -1858.642752 -1869.311660 -1719.525262 26194 gdb_26195 CC(O)C1=NC(C)=CO1 4.06753 0.966900 0.924430 2.3374 74.84 -0.2349 0.0048 0.2397 1351.5829 0.146667 -439.127151 -439.117888 -439.116944 -439.161763 33.382 -1776.504962 -1786.690060 -1796.765972 -1655.090756 26195 gdb_26196 CC(O)C1=NC(N)=CN1 3.73083 1.070290 0.856500 2.4874 75.77 -0.1817 0.0338 0.2155 1331.4191 0.148661 -435.307098 -435.297954 -435.297009 -435.340991 34.315 -1728.548214 -1738.807359 -1748.882643 -1606.322639 26196 gdb_26197 CC(O)C1=NC(N)=CO1 4.09316 0.978270 0.931460 2.0176 71.51 -0.2039 0.0079 0.2118 1307.9318 0.135936 -455.174477 -455.165436 -455.164492 -455.208687 33.244 -1657.598281 -1667.033507 -1676.516423 -1542.309190 26197 gdb_26198 CC(O)C1=NC(O)=CN1 3.59771 1.091090 0.882270 2.7538 71.32 -0.2039 0.0234 0.2272 1288.3475 0.136173 -455.187028 -455.178137 -455.177193 -455.221385 33.093 -1665.474147 -1675.003499 -1684.486415 -1550.277300 26198 gdb_26199 CC(O)C1=NC(O)=CO1 4.12486 0.975830 0.932530 1.2776 67.29 -0.2207 -0.0009 0.2198 1281.9536 0.123620 -475.053414 -475.044694 -475.043750 -475.087428 31.910 -1593.901098 -1602.649201 -1611.539121 -1485.226579 26199 gdb_26200 Cc1cc([nH]c1)N(C)C 3.70861 1.017450 0.861030 1.6175 88.42 -0.1720 0.0575 0.2295 1426.6431 0.182424 -383.298946 -383.289071 -383.288127 -383.333819 36.396 -2008.370165 -2020.837514 -2032.692414 -1867.267236 26200 gdb_26201 Cc1cc(oc1)N(C)C 3.90153 1.047550 0.851040 1.1972 85.30 -0.1739 0.0435 0.2174 1403.4879 0.170110 -403.173506 -403.163877 -403.162933 -403.208023 35.098 -1941.926374 -1953.659538 -1964.921442 -1807.337617 26201 gdb_26202 CN(C)c1cc(c[nH]1)N 3.74661 1.027510 0.864020 1.4280 84.85 -0.1586 0.0589 0.2175 1385.8418 0.171475 -399.342280 -399.332505 -399.331560 -399.376864 36.414 -1886.958469 -1898.599388 -1909.860665 -1752.051564 26202 gdb_26203 CN(C)c1cc(co1)N 3.93475 1.058330 0.854670 1.8411 81.58 -0.1647 0.0498 0.2145 1362.1590 0.159243 -419.217435 -419.207956 -419.207012 -419.251630 35.040 -1820.888046 -1831.826155 -1842.495063 -1692.474604 26203 gdb_26204 CN(C)c1cc(c[nH]1)O 3.77299 1.022850 0.864640 2.2010 80.23 -0.1667 0.0544 0.2211 1359.7583 0.158829 -419.220193 -419.210567 -419.209623 -419.254753 35.508 -1822.618716 -1833.464581 -1844.133489 -1694.434315 26204 gdb_26205 CN(C)c1cc(co1)O 3.96527 1.056360 0.853050 2.7082 77.19 -0.1712 0.0442 0.2155 1336.5340 0.146521 -439.094125 -439.084730 -439.083786 -439.128371 34.169 -1755.780850 -1765.883117 -1775.959029 -1634.136975 26205 gdb_26206 Cc1c[nH]c(n1)N(C)C 3.74418 1.103190 0.869840 3.3173 84.74 -0.1744 0.0608 0.2352 1370.8916 0.170934 -399.368710 -399.358846 -399.357901 -399.403523 35.518 -1903.543531 -1915.128603 -1926.389879 -1768.780326 26206 gdb_26207 Cc1coc(n1)N(C)C 3.85157 1.112250 0.880170 1.4583 81.00 -0.1885 0.0390 0.2274 1346.5850 0.158788 -419.245045 -419.235453 -419.234509 -419.279682 33.980 -1838.213569 -1849.080770 -1859.749678 -1710.077487 26207 gdb_26208 CN(C)c1nc(co1)N 3.87714 1.127650 0.886820 1.6360 77.39 -0.1732 0.0454 0.2187 1303.8436 0.147999 -435.292342 -435.282919 -435.281975 -435.326614 33.902 -1719.288691 -1729.372761 -1739.448673 -1597.300942 26208 gdb_26209 CN(C)c1[nH]cc(n1)O 3.80447 1.116650 0.876430 3.5783 76.64 -0.1678 0.0585 0.2263 1302.1824 0.147852 -435.296717 -435.287315 -435.286371 -435.330894 34.214 -1722.034043 -1732.131290 -1742.207202 -1599.986680 26209 gdb_26210 CN(C)c1nc(co1)O 3.90505 1.127560 0.887040 2.5043 73.06 -0.1834 0.0388 0.2222 1277.8061 0.135701 -455.171980 -455.162861 -455.161917 -455.206040 32.622 -1656.031392 -1665.417671 -1674.900587 -1540.648174 26210 gdb_26211 CC(C)c1ccn(c1)C 3.83142 0.906520 0.876650 2.0295 90.90 -0.1973 0.0472 0.2445 1486.1199 0.194113 -367.257984 -367.248059 -367.247114 -367.293255 36.547 -2131.270313 -2144.595466 -2157.042735 -1984.039758 26211 gdb_26212 CC(C)c1cn(cn1)C 3.61329 1.026730 0.859570 3.5344 86.23 -0.2131 0.0357 0.2489 1426.3496 0.182971 -383.321255 -383.311608 -383.310664 -383.356275 35.152 -2022.369263 -2034.979684 -2046.834584 -1881.358578 26212 gdb_26213 CC(O)C1=CN(C)C=C1 3.95590 0.921450 0.861610 3.3427 83.53 -0.2069 0.0361 0.2430 1437.3303 0.170344 -403.183091 -403.173198 -403.172253 -403.218768 35.541 -1947.941048 -1959.508549 -1970.769826 -1814.080201 26213 gdb_26214 CC(O)C1=CN(C)C=N1 4.17297 0.956370 0.886420 5.1141 78.97 -0.2236 0.0239 0.2475 1383.1566 0.159670 -419.248165 -419.238819 -419.237875 -419.283219 33.714 -1840.171398 -1851.192966 -1861.861874 -1712.296986 26214 gdb_26215 Cn1ccc(c1)N(C)C 3.77186 1.051370 0.848010 1.4769 88.98 -0.1657 0.0523 0.2180 1414.0267 0.182453 -383.288840 -383.278951 -383.278007 -383.324391 35.809 -2002.028559 -2014.487123 -2026.342023 -1861.351081 26215 gdb_26216 Cn1cc(nc1)N(C)C 3.97131 1.066960 0.862620 2.9992 85.14 -0.1716 0.0398 0.2114 1379.7815 0.171406 -399.356461 -399.346849 -399.345905 -399.391076 34.503 -1895.857174 -1907.600377 -1918.862281 -1760.969722 26216 gdb_26217 Cc1ccc([nH]1)C(C)C 3.61647 0.989360 0.837210 1.8254 91.35 -0.1853 0.0485 0.2338 1476.5253 0.194113 -367.269441 -367.259504 -367.258560 -367.304491 37.066 -2138.459683 -2151.777307 -2164.225203 -1991.090450 26217 gdb_26218 Cc1ccc(o1)C(C)C 3.09261 1.058860 0.958050 0.1637 87.23 -0.2016 0.0275 0.2292 1375.9089 0.181557 -387.143354 -387.133658 -387.132714 -387.178205 35.711 -2071.609894 -2084.190195 -2096.045095 -1930.853351 26218 gdb_26219 CC(C)c1ccc([nH]1)N 3.65842 0.994600 0.840490 1.4186 87.20 -0.1763 0.0539 0.2301 1438.6394 0.183228 -383.313721 -383.303899 -383.302955 -383.348642 36.770 -2017.641610 -2030.142217 -2041.997117 -1876.568802 26219 gdb_26220 CC(C)c1ccc(o1)N 3.14509 1.064880 0.963300 1.4063 83.95 -0.1770 0.0421 0.2191 1339.2719 0.170640 -403.189087 -403.179529 -403.178585 -403.223612 35.619 -1951.703592 -1963.481309 -1974.743213 -1817.119854 26220 gdb_26221 CC(C)c1ccc([nH]1)O 3.68146 0.999240 0.839800 0.8190 82.78 -0.1743 0.0608 0.2351 1409.7613 0.170604 -403.192389 -403.182801 -403.181856 -403.226848 36.094 -1953.775627 -1965.534518 -1976.795795 -1819.150474 26221 gdb_26222 Cc1ncc(o1)C(C)C 3.25520 1.047820 0.964050 1.7865 82.59 -0.2236 0.0137 0.2373 1353.3312 0.170289 -403.206509 -403.196983 -403.196039 -403.241314 34.463 -1962.636054 -1974.433851 -1985.695755 -1828.228019 26222 gdb_26223 CC(C)c1cnc(o1)N 3.32697 1.053880 0.970420 1.9745 79.14 -0.1991 0.0328 0.2319 1315.5295 0.159756 -419.257174 -419.247988 -419.247044 -419.291250 34.184 -1845.824626 -1856.946596 -1867.615504 -1717.336511 26223 gdb_26224 CC(C)c1cnc([nH]1)O 3.85989 1.007130 0.848300 2.2896 78.06 -0.1961 0.0504 0.2465 1378.4809 0.159961 -419.262035 -419.252931 -419.251987 -419.296011 34.223 -1848.874947 -1860.048373 -1870.717281 -1720.324081 26224 gdb_26225 CC(C)c1cnc(o1)O 3.37634 1.052240 0.972370 0.7571 74.56 -0.2155 0.0273 0.2428 1292.1395 0.147630 -439.134909 -439.126092 -439.125148 -439.168727 32.663 -1781.373177 -1791.838144 -1801.914056 -1659.460728 26225 gdb_26226 Cc1cnc(o1)C(C)C 3.69480 1.057280 0.881920 1.7088 82.78 -0.2235 0.0133 0.2367 1387.7340 0.170288 -403.206618 -403.197113 -403.196168 -403.241540 34.462 -1962.704452 -1974.515427 -1985.776703 -1828.369836 26226 gdb_26227 CC(C)c1ncc(o1)N 3.73734 1.067410 0.886410 2.5608 79.63 -0.1956 0.0256 0.2212 1347.8353 0.159334 -419.251550 -419.242188 -419.241244 -419.286109 34.370 -1842.295515 -1853.307043 -1863.975951 -1714.110487 26227 gdb_26228 CC(C)c1[nH]c(cn1)O 3.36986 1.012300 0.937770 2.4865 78.49 -0.1930 0.0487 0.2417 1341.2797 0.159309 -419.253353 -419.243945 -419.243001 -419.288065 34.721 -1843.426914 -1854.409577 -1865.078485 -1715.337895 26228 gdb_26229 CC([NH3+])C1=CC=C([O-])O1 1.71791 1.344200 0.760650 3.1696 85.56 -0.2386 -0.0705 0.1680 1479.9144 0.143394 -439.134150 -439.122885 -439.121941 -439.172210 37.617 -1780.896897 -1789.825723 -1799.901635 -1661.646342 26229 gdb_26230 CC([NH3+])C1=CN=C([O-])O1 3.01247 0.614470 0.579560 7.3796 81.71 -0.2495 -0.0809 0.1686 1989.3310 0.131418 -455.186026 -455.174590 -455.173646 -455.226661 36.565 -1664.845383 -1672.777724 -1682.260640 -1553.588037 26230 gdb_26231 CC(O)C1=CC=C(C)N1 3.61190 1.035630 0.833300 0.8493 84.22 -0.1921 0.0379 0.2300 1414.7053 0.170822 -403.197368 -403.187796 -403.186852 -403.232030 35.598 -1956.899994 -1968.668925 -1979.930830 -1822.402225 26231 gdb_26232 CC(O)C1=CC=C(C)O1 3.18138 1.064720 0.955970 1.8517 79.77 -0.2115 0.0165 0.2280 1327.4722 0.158025 -423.067098 -423.057648 -423.056704 -423.101782 34.488 -1887.425335 -1898.382270 -1909.051178 -1759.678936 26232 gdb_26233 CC(O)C1=CC=C(N)N1 3.67848 1.036360 0.837080 1.2751 80.56 -0.1781 0.0436 0.2217 1378.2380 0.160014 -419.241859 -419.232485 -419.231541 -419.276028 35.351 -1836.214326 -1847.218324 -1857.887232 -1707.784569 26233 gdb_26234 CC(O)C1=CC=C(N)O1 3.24297 1.068780 0.958640 2.3786 76.64 -0.1858 0.0306 0.2164 1292.5305 0.147069 -439.113164 -439.103827 -439.102883 -439.147570 34.443 -1767.727994 -1777.866656 -1787.942568 -1646.184520 26234 gdb_26235 CC(O)C1=CC=C(O)N1 3.71122 1.037150 0.837490 1.4072 75.86 -0.1817 0.0458 0.2275 1350.9403 0.147388 -439.120317 -439.111142 -439.110198 -439.154286 34.575 -1772.216565 -1782.456885 -1792.532797 -1650.398871 26235 gdb_26236 CC(O)C1=CN=C(C)N1 3.78797 1.032080 0.841100 2.1593 79.36 -0.2121 0.0270 0.2391 1387.7895 0.159530 -419.258963 -419.249564 -419.248620 -419.293684 34.286 -1846.947240 -1857.935550 -1868.604458 -1718.863868 26236 gdb_26237 CC(O)C1=CN=C(C)O1 3.35719 1.051360 0.960120 1.9671 75.18 -0.2335 0.0032 0.2367 1306.5458 0.146693 -439.129422 -439.120135 -439.119190 -439.164083 33.259 -1777.930035 -1788.100073 -1798.175358 -1656.546576 26237 gdb_26238 CC(O)C1=CN=C(N)O1 3.43990 1.055860 0.964330 2.3345 71.83 -0.2080 0.0216 0.2296 1270.0482 0.136143 -455.180456 -455.171495 -455.170551 -455.214404 33.020 -1661.350158 -1670.835584 -1680.318500 -1545.896659 26238 gdb_26239 CC(O)C1=CN=C(O)N1 3.91404 1.035660 0.847270 0.9132 71.01 -0.2039 0.0354 0.2394 1322.0559 0.136706 -455.189162 -455.180434 -455.179490 -455.222760 32.734 -1666.813251 -1676.444887 -1685.927803 -1551.140125 26239 gdb_26240 CC(O)C1=NC=C(C)N1 3.89754 1.024900 0.854500 4.4767 79.44 -0.2172 0.0261 0.2432 1378.9829 0.159506 -419.259584 -419.250266 -419.249322 -419.294141 34.190 -1847.336923 -1858.376061 -1869.044969 -1719.150639 26240 gdb_26241 CC(O)C1=NC=C(C)O1 3.82491 1.068530 0.880590 3.2399 75.49 -0.2354 0.0019 0.2373 1332.5363 0.146689 -439.131486 -439.122239 -439.121295 -439.166067 33.181 -1779.225213 -1789.420352 -1799.496264 -1657.791554 26241 gdb_26242 CC(O)C1=NC=C(N)N1 4.04718 0.959090 0.893430 3.0557 76.00 -0.2004 0.0322 0.2326 1354.2011 0.148640 -435.301469 -435.292164 -435.291220 -435.336880 34.061 -1725.015966 -1735.174082 -1745.249994 -1603.742949 26242 gdb_26243 CC(O)C1=NC=C(N)O1 3.95991 1.013420 0.909800 2.5093 72.97 -0.2029 0.0130 0.2159 1309.3273 0.135903 -455.174752 -455.165691 -455.164747 -455.209260 33.065 -1657.770846 -1667.193522 -1676.676438 -1542.668753 26243 gdb_26244 CC(O)C1=NC=C(O)N1 3.79318 1.066710 0.856510 1.9868 71.42 -0.1978 0.0358 0.2336 1309.9543 0.136105 -455.180564 -455.171622 -455.170678 -455.214382 33.186 -1661.417929 -1670.915277 -1680.398193 -1545.882854 26244 gdb_26245 Cc1ccc([nH]1)N(C)C 3.78967 1.022940 0.866570 1.6589 89.15 -0.1693 0.0535 0.2228 1418.5079 0.182474 -383.300797 -383.290964 -383.290020 -383.335654 36.227 -2009.531684 -2022.025388 -2033.880288 -1868.418715 26245 gdb_26246 Cc1ccc(o1)N(C)C 3.65899 1.111610 0.879200 0.9384 86.20 -0.1705 0.0403 0.2108 1364.6201 0.170142 -403.176838 -403.167277 -403.166333 -403.211259 34.906 -1944.017234 -1955.793068 -1967.054972 -1809.368236 26246 gdb_26247 CN(C)c1ccc(o1)N 3.38277 1.077070 0.979080 1.6209 81.22 -0.1785 0.0401 0.2186 1299.8426 0.158808 -419.220299 -419.210801 -419.209857 -419.254940 34.760 -1822.685232 -1833.611418 -1844.280326 -1694.551659 26247 gdb_26248 CN(C)c1ccc([nH]1)O 3.87315 1.021710 0.875360 0.4502 80.25 -0.1627 0.0658 0.2285 1353.7237 0.158939 -419.223086 -419.213585 -419.212641 -419.257470 35.244 -1824.434099 -1835.358403 -1846.027312 -1696.139257 26248 gdb_26249 Cc1ncc(o1)N(C)C 3.82654 1.109650 0.887050 2.5999 81.62 -0.1869 0.0256 0.2125 1338.2025 0.158756 -419.239625 -419.230192 -419.229248 -419.274077 33.731 -1834.812471 -1845.779445 -1856.448353 -1706.560299 26249 gdb_26250 CN(C)c1cnc(o1)N 3.59236 1.064200 0.985400 2.4173 76.51 -0.2011 0.0308 0.2319 1277.8166 0.147915 -435.288336 -435.279193 -435.278249 -435.322523 33.360 -1716.774890 -1727.034662 -1737.110574 -1594.733802 26250 gdb_26251 CN(C)c1cnc([nH]1)O 4.07074 1.036180 0.880070 2.3495 75.67 -0.1792 0.0573 0.2364 1322.4071 0.148325 -435.292401 -435.283386 -435.282442 -435.326245 33.408 -1719.325714 -1729.665808 -1739.741720 -1597.069391 26251 gdb_26252 CN(C)c1cnc(o1)O 3.65046 1.060920 0.986540 0.9843 72.01 -0.2182 0.0247 0.2429 1255.2713 0.135796 -455.166397 -455.157616 -455.156672 -455.200339 31.827 -1652.528009 -1662.126386 -1671.609302 -1537.070745 26252 gdb_26253 Cc1cnc(o1)N(C)C 3.77241 1.135410 0.890330 1.8504 81.78 -0.1856 0.0357 0.2213 1332.7442 0.158921 -419.245762 -419.236201 -419.235256 -419.280387 33.754 -1838.663493 -1849.550147 -1860.218428 -1710.519881 26253 gdb_26254 CN(C)c1ncc(o1)N 3.83440 1.133640 0.891740 2.8909 77.67 -0.1872 0.0344 0.2216 1300.2935 0.147930 -435.290099 -435.280690 -435.279745 -435.324504 33.484 -1717.881189 -1727.974043 -1738.049328 -1595.976898 26254 gdb_26255 CN(C)c1[nH]c(cn1)O 3.95062 1.085580 0.872240 2.3245 76.28 -0.1685 0.0625 0.2310 1313.0207 0.147599 -435.287811 -435.278267 -435.277323 -435.324030 34.162 -1716.445448 -1726.453589 -1736.529501 -1595.679458 26255 gdb_26256 CC(C)c1cccn1C 2.49157 1.355400 1.021600 2.0115 89.59 -0.1911 0.0487 0.2398 1275.7250 0.194340 -367.257426 -367.247634 -367.246690 -367.292277 36.387 -2130.920163 -2144.328775 -2156.776671 -1983.426055 26256 gdb_26257 CC(C)c1cncn1C 2.51508 1.365760 1.019820 3.9818 84.83 -0.2106 0.0362 0.2467 1254.1435 0.183317 -383.318111 -383.308588 -383.307644 -383.352611 34.948 -2020.396375 -2033.084607 -2044.939507 -1879.059385 26257 gdb_26258 CC(C)c1nccn1C 2.50547 1.380470 1.059810 3.5992 85.04 -0.2097 0.0364 0.2460 1238.3990 0.182914 -383.320765 -383.310999 -383.310055 -383.356407 35.173 -2022.061784 -2034.597531 -2046.452431 -1881.441409 26258 gdb_26259 CC(O)C1=CC=CN1C 2.55926 1.430020 1.005970 0.7157 82.76 -0.2010 0.0328 0.2339 1221.3958 0.171333 -403.186038 -403.176760 -403.175816 -403.219888 34.929 -1949.790317 -1961.743736 -1973.005640 -1814.783011 26259 gdb_26260 CC(O)C1=CN=CN1C 2.58251 1.437780 1.008180 2.4068 77.89 -0.2207 0.0220 0.2427 1198.7821 0.160151 -419.246258 -419.237152 -419.236207 -419.280094 33.551 -1838.974738 -1850.146908 -1860.815189 -1710.336020 26260 gdb_26261 CC(O)C1=NC=CN1C 2.56803 1.484100 1.027040 2.4136 78.18 -0.2175 0.0210 0.2386 1186.1395 0.159915 -419.248007 -419.238829 -419.237884 -419.282071 33.722 -1840.072251 -1851.199241 -1861.867521 -1711.576606 26261 gdb_26262 Cn1cccc1N(C)C 2.58788 1.421610 1.069670 1.6691 87.18 -0.1823 0.0507 0.2330 1216.1705 0.182752 -383.290610 -383.280987 -383.280043 -383.325161 35.442 -2003.139250 -2015.764731 -2027.619631 -1861.834263 26262 gdb_26263 Cn1ccnc1N(C)C 2.60214 1.502900 1.083080 3.1005 82.62 -0.1942 0.0413 0.2355 1178.1191 0.171777 -399.355636 -399.346270 -399.345325 -399.389769 34.116 -1895.339479 -1907.237049 -1918.498326 -1760.149567 26263 gdb_26264 CC(C)c1ccccc1 3.35292 1.076480 0.990380 0.2793 92.54 -0.2366 0.0036 0.2402 1323.5036 0.184240 -350.034714 -350.026016 -350.025072 -350.068341 33.580 -2140.113169 -2153.320351 -2165.175251 -1998.844578 26264 gdb_26265 CC(C)c1ccncc1 3.46621 1.072800 0.997150 2.6286 87.75 -0.2480 -0.0173 0.2308 1296.1392 0.172758 -366.083297 -366.074722 -366.073778 -366.116966 32.440 -2021.995268 -2034.390453 -2045.652357 -1887.130406 26265 gdb_26266 CC(C)c1cccnc1 3.39908 1.092160 1.008070 2.2992 88.07 -0.2465 -0.0180 0.2285 1289.5132 0.172734 -366.082196 -366.073624 -366.072680 -366.115807 32.471 -2021.304380 -2033.701448 -2044.963352 -1886.403123 26266 gdb_26267 CC(C)c1cnccn1 3.44861 1.124320 1.040330 0.6852 84.42 -0.2422 -0.0440 0.1982 1247.2923 0.160663 -382.129096 -382.120564 -382.119620 -382.163145 31.638 -1902.130381 -1913.663369 -1924.332277 -1773.881347 26267 gdb_26268 CC(C)c1cncnc1 3.47825 1.098610 1.020620 2.7824 83.17 -0.2465 -0.0372 0.2093 1259.7736 0.161035 -382.132985 -382.124499 -382.123555 -382.166611 31.507 -1904.570764 -1916.132617 -1926.801525 -1776.056293 26268 gdb_26269 CC(C)c1ccccn1 3.40404 1.109230 1.023100 1.7009 88.43 -0.2462 -0.0174 0.2288 1279.8136 0.172497 -366.084926 -366.076293 -366.075349 -366.118987 32.594 -2023.017480 -2035.376270 -2046.638174 -1888.398602 26269 gdb_26270 CC(C)c1ncccn1 3.47249 1.156650 1.069340 1.6370 84.00 -0.2447 -0.0362 0.2084 1226.4433 0.160864 -382.138304 -382.129816 -382.128872 -382.172091 31.595 -1907.908484 -1919.469082 -1930.137990 -1779.495042 26270 gdb_26271 CC(C)c1cnccn1 3.44861 1.124320 1.040330 0.6852 84.42 -0.2422 -0.0440 0.1982 1247.2922 0.160663 -382.129096 -382.120564 -382.119620 -382.163145 31.638 -1902.130381 -1913.663369 -1924.332277 -1773.881347 26271 gdb_26272 CC(C)c1ccncn1 3.51881 1.107080 1.031640 2.4880 83.30 -0.2467 -0.0330 0.2137 1251.7048 0.160904 -382.136465 -382.127919 -382.126975 -382.170720 31.565 -1906.754495 -1918.278698 -1928.947606 -1778.634727 26272 gdb_26273 CC(C)c1ncncn1 3.58410 1.155940 1.079400 0.8432 78.72 -0.2659 -0.0479 0.2180 1198.3851 0.149307 -398.192490 -398.184073 -398.183128 -398.226398 30.593 -1793.306515 -1804.022487 -1814.097771 -1671.346376 26273 gdb_26274 CC(O)C1=CC=CC=C1 3.45105 1.162710 0.918590 1.3711 84.95 -0.2401 -0.0002 0.2399 1281.8881 0.160836 -385.959275 -385.950902 -385.949958 -385.992855 32.268 -1956.441285 -1968.074674 -1978.743582 -1828.258139 26274 gdb_26275 CC(O)C1=CC=NC=C1 3.58173 1.143620 0.958830 3.6685 80.66 -0.2472 -0.0179 0.2293 1242.5095 0.149148 -402.007909 -401.999617 -401.998673 -402.041258 31.212 -1838.355386 -1849.150424 -1859.226336 -1716.404660 26275 gdb_26276 CC(O)C1=CN=CC=C1 3.50533 1.178900 0.933600 2.8514 80.48 -0.2464 -0.0236 0.2228 1248.5724 0.149286 -402.006205 -401.997963 -401.997019 -402.039720 31.177 -1837.286111 -1848.112524 -1858.188436 -1715.439551 26276 gdb_26277 CC(O)C1=CN=CC=N1 3.58175 1.219620 0.990830 1.5224 77.38 -0.2567 -0.0575 0.1992 1188.9747 0.137389 -418.057376 -418.049354 -418.048409 -418.090653 29.994 -1720.792203 -1730.867487 -1740.349776 -1605.173670 26277 gdb_26278 CC(O)C1=CN=CN=C1 3.58082 1.194320 0.941060 2.6617 75.64 -0.2490 -0.0399 0.2091 1218.7380 0.137585 -418.056486 -418.048333 -418.047389 -418.090110 30.211 -1720.233720 -1730.226801 -1739.709717 -1604.832932 26278 gdb_26279 CC(O)C1=NC=CC=C1 3.51368 1.213430 0.977600 3.5137 81.33 -0.2465 -0.0310 0.2155 1218.1686 0.149385 -402.014757 -402.006705 -402.005760 -402.047828 30.808 -1842.652568 -1853.598208 -1863.673492 -1720.527394 26279 gdb_26280 CC(O)C1=NC=CC=N1 3.56826 1.260800 1.003560 3.7615 76.88 -0.2521 -0.0499 0.2022 1176.0288 0.137463 -418.066076 -418.058030 -418.057086 -418.099289 30.068 -1726.251531 -1736.311755 -1745.794671 -1610.592837 26280 gdb_26281 CC(O)C1=NC=CN=C1 3.58175 1.219620 0.990830 1.5224 77.38 -0.2567 -0.0575 0.1992 1188.9751 0.137389 -418.057376 -418.049354 -418.048409 -418.090653 29.994 -1720.792203 -1730.867487 -1740.349776 -1605.173670 26281 gdb_26282 CC(O)C1=NC=NC=C1 3.63210 1.211300 0.983850 2.2722 76.39 -0.2601 -0.0456 0.2145 1191.1870 0.137654 -418.065089 -418.057094 -418.056150 -418.098256 29.877 -1725.632180 -1735.724407 -1745.207323 -1609.944621 26282 gdb_26283 CC(O)C1=NC=NC=N1 3.68799 1.258910 1.011130 1.3513 71.76 -0.2658 -0.0617 0.2042 1148.9869 0.125737 -434.119068 -434.111048 -434.110104 -434.152459 29.171 -1610.900317 -1620.087676 -1628.977596 -1501.730693 26283 gdb_26284 CN(C)c1ccccc1 3.49725 1.226080 0.919400 1.8967 92.75 -0.1842 0.0128 0.1970 1287.6573 0.172944 -366.069575 -366.060859 -366.059915 -366.103239 32.806 -2013.384589 -2025.691296 -2036.953200 -1878.516590 26284 gdb_26285 CN(C)c1cccnc1 3.55625 1.243460 0.933280 3.5315 88.52 -0.1956 -0.0087 0.1869 1254.3969 0.161382 -382.117255 -382.108674 -382.107730 -382.150850 31.698 -1894.700047 -1906.202287 -1916.871195 -1766.166124 26285 gdb_26286 CN(C)c1cnccn1 3.64081 1.284900 0.962380 2.3715 85.59 -0.2054 -0.0315 0.1739 1211.5334 0.149331 -398.173595 -398.164974 -398.164030 -398.207534 30.892 -1781.449733 -1792.037692 -1802.113604 -1659.509046 26286 gdb_26287 CN(C)c1cncnc1 3.62496 1.258570 0.946530 4.3836 83.85 -0.2083 -0.0278 0.1805 1222.4916 0.149671 -398.167952 -398.159464 -398.158520 -398.201494 30.739 -1777.908700 -1788.580118 -1798.656030 -1655.718892 26287 gdb_26288 CN(C)c1ccccn1 3.58247 1.269690 0.949990 1.7615 89.36 -0.1940 -0.0070 0.1870 1242.2861 0.161195 -382.128968 -382.120266 -382.119321 -382.162830 31.844 -1902.050060 -1913.476371 -1924.144652 -1773.683681 26288 gdb_26289 CN(C)c1ncccn1 3.68191 1.307490 0.976690 0.1896 85.91 -0.2057 -0.0238 0.1819 1202.5121 0.149385 -398.189283 -398.180548 -398.179604 -398.223789 30.916 -1791.294094 -1801.810517 -1811.886429 -1669.709205 26289 gdb_26290 CN(C)c1cnccn1 3.64081 1.284900 0.962380 2.3714 85.59 -0.2054 -0.0315 0.1739 1211.5337 0.149331 -398.173595 -398.164974 -398.164029 -398.207535 30.892 -1781.449733 -1792.037692 -1802.112977 -1659.509674 26290 gdb_26291 CN(C)c1ccncn1 3.70710 1.264770 0.954630 3.9678 84.04 -0.2165 -0.0148 0.2017 1216.3921 0.149744 -398.185207 -398.176539 -398.175595 -398.219466 30.777 -1788.736367 -1799.294834 -1809.370746 -1666.996484 26291 gdb_26292 CN(C)c1ncncn1 3.80320 1.308070 0.985370 2.8326 80.07 -0.2318 -0.0320 0.1998 1173.4748 0.138329 -414.248458 -414.239993 -414.239049 -414.282143 29.709 -1679.822768 -1689.619438 -1699.102354 -1564.100068 26292 gdb_26293 CC(C)C1=CNC(=N)O1 3.31630 1.060460 0.974110 3.4342 80.19 -0.1871 0.0358 0.2229 1308.2062 0.158787 -419.244937 -419.235498 -419.234554 -419.279562 34.633 -1838.145798 -1849.109008 -1859.777916 -1710.002186 26293 gdb_26294 CC(C)c1c[nH]c(=O)[nH]1 3.40324 1.006260 0.934970 4.0799 78.37 -0.1882 0.0458 0.2339 1338.9673 0.159685 -419.279755 -419.270429 -419.269484 -419.313999 34.631 -1859.994407 -1871.028525 -1881.696806 -1731.611713 26294 gdb_26295 CC(C)c1c[nH]c(=O)o1 3.35027 1.059560 0.976360 4.6207 74.84 -0.2110 0.0291 0.2401 1285.5462 0.147307 -439.154191 -439.145210 -439.144266 -439.188158 33.083 -1793.472805 -1803.834861 -1813.910773 -1671.653856 26295 gdb_26296 CC(C)C1=COC(=N)N1 3.46009 1.010420 0.943130 3.8532 79.49 -0.1881 0.0360 0.2241 1338.7591 0.158861 -419.242463 -419.233078 -419.232134 -419.276897 34.637 -1836.593341 -1847.590436 -1858.259344 -1708.329874 26296 gdb_26297 CC(C)C1=COC(=N)O1 3.40305 1.063210 0.984240 3.8223 75.65 -0.2161 0.0224 0.2385 1285.3172 0.146889 -439.115711 -439.106898 -439.105954 -439.149529 32.670 -1769.326259 -1779.793737 -1789.869649 -1647.413810 26297 gdb_26298 CC(C)c1coc(=O)[nH]1 3.48901 1.006770 0.942160 5.2946 74.07 -0.2124 0.0289 0.2413 1317.1035 0.147328 -439.151410 -439.142425 -439.141481 -439.185427 33.069 -1791.727703 -1802.087249 -1812.163161 -1669.940128 26298 gdb_26299 CC(C)c1coc(=O)o1 3.43489 1.058910 0.983340 4.8933 70.53 -0.2394 0.0145 0.2539 1264.8937 0.135061 -459.024660 -459.016069 -459.015125 -459.058346 31.408 -1724.461875 -1734.180107 -1743.663023 -1609.204160 26299 gdb_26300 CC(O)C1=CNC(=N)O1 3.42523 1.064070 0.970020 2.3884 72.85 -0.1961 0.0231 0.2193 1261.4624 0.135313 -455.168303 -455.159190 -455.158246 -455.202560 33.337 -1653.724041 -1663.114086 -1672.597002 -1538.464443 26300 gdb_26301 CC(O)C1=CNC(=O)N1 3.86124 1.044150 0.851720 4.3265 71.22 -0.1955 0.0264 0.2219 1314.4373 0.136486 -455.205572 -455.196710 -455.195765 -455.239317 33.062 -1677.110674 -1686.658223 -1696.140512 -1561.529791 26301 gdb_26302 CC(O)C1=CNC(=O)O1 3.45904 1.063880 0.972860 3.7765 67.52 -0.2204 0.0168 0.2372 1238.4477 0.123794 -475.077494 -475.068804 -475.067859 -475.111276 31.778 -1609.011515 -1617.778443 -1626.667735 -1500.191414 26302 gdb_26303 CC(O)C1=COC(=N)N1 3.90152 1.052950 0.860550 3.7958 72.31 -0.1951 0.0177 0.2128 1313.1389 0.135763 -455.167546 -455.158737 -455.157793 -455.201246 32.969 -1653.249017 -1662.829824 -1672.312740 -1537.639896 26303 gdb_26304 CC(O)C1=COC(=N)O1 3.51366 1.067770 0.980830 2.8143 68.30 -0.2250 0.0102 0.2352 1238.2715 0.123314 -475.038324 -475.029782 -475.028837 -475.071969 31.403 -1584.431987 -1593.291787 -1602.181079 -1475.525918 26304 gdb_26305 CC(O)C1=COC(=O)N1 3.93532 1.049970 0.858660 4.8494 66.86 -0.2194 0.0119 0.2314 1291.0877 0.124066 -475.076583 -475.068051 -475.067107 -475.110122 31.541 -1608.439854 -1617.305929 -1626.195849 -1499.467268 26305 gdb_26306 CC(O)C1=COC(=O)O1 3.55205 1.061750 0.978550 3.7197 63.27 -0.2486 0.0023 0.2510 1219.0788 0.111481 -494.946825 -494.938505 -494.937561 -494.980335 30.141 -1539.286480 -1547.397033 -1555.693957 -1437.033261 26306 gdb_26307 CN(C)C1=CNC(=N)O1 3.56926 1.073120 0.990360 3.1637 77.33 -0.1886 0.0326 0.2212 1269.1790 0.147048 -435.275941 -435.266563 -435.265619 -435.310678 33.743 -1708.996916 -1719.109224 -1729.185136 -1587.300958 26307 gdb_26308 CN(C)c1c[nH]c(=O)[nH]1 3.98337 1.060210 0.880780 4.5399 75.96 -0.1766 0.0544 0.2310 1311.1401 0.148148 -435.310411 -435.301222 -435.300277 -435.344301 33.807 -1730.627151 -1740.858058 -1750.933343 -1608.399693 26308 gdb_26309 CN(C)c1c[nH]c(=O)o1 3.90661 1.124490 0.898240 5.0514 72.85 -0.1852 0.0460 0.2312 1267.7267 0.135603 -455.187134 -455.178108 -455.177164 -455.221022 32.545 -1665.540663 -1674.985301 -1684.468217 -1550.049514 26309 gdb_26310 CN(C)C1=COC(=N)O1 3.66370 1.076130 1.000870 3.5983 72.86 -0.2177 0.0188 0.2365 1246.5470 0.135056 -455.146386 -455.137582 -455.136637 -455.180508 31.844 -1639.970926 -1649.554871 -1659.037160 -1524.626614 26310 gdb_26311 CN(C)c1coc(=O)[nH]1 4.05667 1.070680 0.884720 5.8444 71.71 -0.1973 0.0407 0.2380 1288.4039 0.135892 -455.182487 -455.173677 -455.172732 -455.216089 32.215 -1662.624629 -1672.204808 -1681.687097 -1546.954012 26311 gdb_26312 CN(C)c1coc(=O)o1 3.98475 1.129870 0.904430 5.6958 68.54 -0.2079 0.0343 0.2423 1246.1673 0.123507 -475.058065 -475.049509 -475.048564 -475.091553 30.774 -1596.819642 -1605.670657 -1614.559949 -1487.815054 26312 gdb_26313 Cc1cc(c[nH]1)C(C)C 3.78148 0.953250 0.816080 1.8294 90.81 -0.1905 0.0510 0.2415 1504.4244 0.194066 -367.267454 -367.257488 -367.256544 -367.302550 37.176 -2137.212823 -2150.512249 -2162.960145 -1989.872455 26313 gdb_26314 Cc1[nH]cc(n1)C(C)C 3.69802 1.017420 0.849540 3.1950 86.42 -0.2071 0.0386 0.2457 1436.9607 0.182622 -383.333188 -383.323425 -383.322481 -383.368246 35.913 -2029.857328 -2042.394958 -2054.249858 -1888.870488 26314 gdb_26315 CC(C)c1cc([nH]c1)N 3.82911 0.958100 0.818500 1.6594 86.63 -0.1799 0.0575 0.2374 1465.0208 0.183179 -383.311873 -383.302045 -383.301101 -383.346729 36.910 -2016.481974 -2028.978815 -2040.833716 -1875.368377 26315 gdb_26316 CC(C)c1cc([nH]c1)O 3.86406 0.959740 0.819170 0.9820 81.96 -0.1792 0.0647 0.2439 1434.8206 0.170530 -403.190677 -403.181065 -403.180121 -403.225123 36.248 -1952.701331 -1964.445162 -1975.707066 -1818.068021 26316 gdb_26317 CC(C)c1c[nH]c(n1)O 3.77935 1.027690 0.856320 1.8781 77.78 -0.1990 0.0543 0.2533 1367.2355 0.159783 -419.263522 -419.254419 -419.253475 -419.297378 34.422 -1849.808053 -1860.982106 -1871.651014 -1721.181886 26317 gdb_26318 Cc1cc(co1)C(C)C 3.87872 0.960380 0.821070 0.6765 86.43 -0.2075 0.0278 0.2353 1479.2895 0.181675 -387.138480 -387.128850 -387.127906 -387.173203 35.681 -2068.551416 -2081.173132 -2093.028032 -1927.714551 26318 gdb_26319 Cc1nc(co1)C(C)C 3.80680 1.018240 0.854680 0.9065 82.03 -0.2275 0.0137 0.2412 1415.0652 0.170223 -403.205034 -403.195554 -403.194610 -403.239702 34.539 -1961.710478 -1973.537140 -1984.799044 -1827.216474 26319 gdb_26320 CC(C)c1cc(oc1)N 3.93320 0.968800 0.826400 1.5820 82.84 -0.1815 0.0434 0.2249 1435.6122 0.170717 -403.184892 -403.175396 -403.174452 -403.219249 35.687 -1949.071192 -1960.887814 -1972.149718 -1814.382033 26320 gdb_26321 CC(C)c1coc(n1)N 3.86007 1.030610 0.862370 1.5856 78.36 -0.2030 0.0342 0.2372 1370.3356 0.159666 -419.256350 -419.247218 -419.246274 -419.290221 34.339 -1845.307559 -1856.463414 -1867.132322 -1716.690804 26321 gdb_26322 CC(C)c1coc(n1)O 3.91043 1.028140 0.861990 2.3928 73.72 -0.2205 0.0263 0.2468 1346.7358 0.147182 -439.130752 -439.121874 -439.120930 -439.164473 33.052 -1778.764622 -1789.191311 -1799.267223 -1656.791305 26322 gdb_26323 CC([NH3+])C1=COC([O-])=C1 3.90179 0.986680 0.829490 4.9625 74.10 -0.2375 -0.0092 0.2283 1370.5207 0.147545 -439.126457 -439.117669 -439.116724 -439.160205 32.861 -1776.069471 -1786.552636 -1796.627920 -1654.113096 26323 gdb_26324 CC([NH3+])C1=COC([O-])=N1 3.55173 1.037430 0.943890 6.0914 70.79 -0.2116 0.0244 0.2360 1277.7181 0.136919 -455.196624 -455.187997 -455.187053 -455.230156 32.174 -1671.495723 -1681.190737 -1690.673653 -1555.781181 26324 gdb_26325 CC(O)C1=CNC(C)=C1 3.80181 0.980390 0.805830 2.8472 83.46 -0.1958 0.0440 0.2398 1448.6491 0.170697 -403.193606 -403.183973 -403.183029 -403.228335 35.834 -1954.539305 -1966.269959 -1977.531863 -1820.083579 26325 gdb_26326 CC(O)C1=CNC(C)=N1 3.36616 1.039860 0.928520 4.7969 79.00 -0.2177 0.0270 0.2446 1343.0185 0.159380 -419.260088 -419.250630 -419.249686 -419.295267 34.420 -1847.653187 -1858.604474 -1869.273382 -1719.857214 26326 gdb_26327 CC(O)C1=CNC(N)=C1 3.86029 0.983600 0.809000 2.7230 79.36 -0.1848 0.0503 0.2351 1409.6378 0.159850 -419.238044 -419.228565 -419.227621 -419.272431 35.557 -1833.820379 -1844.758488 -1855.427396 -1705.527419 26327 gdb_26328 CC(O)C1=CNC(O)=C1 3.90544 0.984000 0.809500 2.3963 74.78 -0.1847 0.0563 0.2410 1380.2520 0.147177 -439.116703 -439.107432 -439.106487 -439.150731 34.891 -1769.948748 -1780.128826 -1790.204111 -1648.168076 26328 gdb_26329 CC(O)C1=CNC(O)=N1 3.46029 1.039460 0.941380 3.3922 70.54 -0.2097 0.0429 0.2526 1278.0455 0.136500 -455.189798 -455.181001 -455.180057 -455.223510 33.004 -1667.212347 -1676.800684 -1686.283600 -1551.610756 26329 gdb_26330 CC(O)C1=COC(C)=C1 3.94527 0.977730 0.812870 1.8084 79.09 -0.2125 0.0214 0.2339 1426.3021 0.158187 -423.063550 -423.054210 -423.053266 -423.098001 34.413 -1885.198933 -1896.224894 -1906.893802 -1757.306324 26330 gdb_26331 CC(O)C1=COC(C)=N1 3.48470 1.026260 0.937230 2.3404 74.72 -0.2379 0.0027 0.2406 1324.7996 0.146866 -439.130421 -439.121231 -439.120286 -439.164995 33.152 -1778.556916 -1788.787823 -1798.863108 -1657.118865 26331 gdb_26332 CC(O)C1=COC(N)=C1 4.00754 0.985880 0.818520 2.2821 75.56 -0.1864 0.0365 0.2229 1382.6971 0.147244 -439.110111 -439.100925 -439.099981 -439.144144 34.409 -1765.812209 -1776.045625 -1786.121537 -1644.034674 26332 gdb_26333 CC(O)C1=COC(N)=N1 3.55329 1.036740 0.947230 2.8354 71.11 -0.2128 0.0234 0.2362 1281.6558 0.136351 -455.181977 -455.173160 -455.172216 -455.215651 32.958 -1662.304599 -1671.880386 -1681.363302 -1546.679163 26333 gdb_26334 Cc1cc(c[nH]1)N(C)C 3.90783 1.013110 0.828330 1.4495 88.81 -0.1643 0.0546 0.2189 1443.9255 0.182304 -383.298623 -383.288644 -383.287700 -383.333740 36.590 -2008.167479 -2020.569567 -2032.424467 -1867.217663 26334 gdb_26335 Cc1[nH]cc(n1)N(C)C 3.80551 1.083600 0.864560 2.6973 84.92 -0.1690 0.0421 0.2111 1377.8162 0.170817 -399.368095 -399.358204 -399.357260 -399.403832 35.376 -1903.157613 -1914.725742 -1925.987646 -1768.974226 26335 gdb_26336 CN(C)c1cc([nH]c1)N 3.96890 1.015860 0.832410 1.4507 84.62 -0.1605 0.0605 0.2210 1404.8952 0.171520 -399.343088 -399.333297 -399.332353 -399.377739 36.283 -1887.465496 -1899.096375 -1910.358279 -1752.600634 26336 gdb_26337 CN(C)c1cc([nH]c1)O 4.00903 1.017310 0.832780 0.6275 79.84 -0.1612 0.0708 0.2320 1375.7437 0.158775 -419.221974 -419.212318 -419.211374 -419.256330 35.708 -1823.736309 -1834.563350 -1845.232258 -1695.423896 26337 gdb_26338 CN(C)c1c[nH]c(n1)O 3.89804 1.094210 0.872330 1.4140 76.08 -0.1678 0.0632 0.2310 1309.0374 0.148036 -435.298221 -435.289042 -435.288098 -435.331958 33.942 -1722.977817 -1733.214999 -1743.290911 -1600.654350 26338 gdb_26339 Cc1cc(co1)N(C)C 4.01841 1.016420 0.834100 1.1752 84.52 -0.1807 0.0329 0.2136 1420.5478 0.170104 -403.170237 -403.160661 -403.159717 -403.204804 34.968 -1939.875048 -1951.641469 -1962.903373 -1805.317665 26339 gdb_26340 Cc1nc(co1)N(C)C 3.92404 1.082200 0.869380 0.8186 80.55 -0.1862 0.0188 0.2050 1357.1782 0.158583 -419.240220 -419.230703 -419.229759 -419.274867 33.916 -1835.185839 -1846.100103 -1856.769011 -1707.056031 26340 gdb_26341 CN(C)c1cc(oc1)N 4.08368 1.025100 0.838990 1.8566 80.82 -0.1678 0.0505 0.2184 1378.0439 0.159157 -419.216948 -419.207505 -419.206561 -419.251097 35.017 -1820.582449 -1831.543149 -1842.212057 -1692.140142 26341 gdb_26342 CN(C)c1coc(n1)N 3.98777 1.094910 0.876840 1.4771 76.75 -0.1755 0.0424 0.2180 1313.7380 0.148062 -435.291780 -435.282632 -435.281688 -435.325484 33.748 -1718.936031 -1729.192666 -1739.268578 -1596.591856 26342 gdb_26343 CN(C)c1coc(n1)O 4.03895 1.092510 0.876450 2.0589 72.18 -0.1855 0.0366 0.2221 1290.7446 0.135621 -455.166652 -455.157756 -455.156812 -455.200214 32.462 -1652.688024 -1662.214238 -1671.697154 -1536.992307 26343 gdb_26344 Cc1c[nH]cc1C(C)C 2.38142 1.334650 0.979050 1.6227 89.04 -0.1954 0.0541 0.2494 1310.4101 0.194163 -367.264658 -367.254769 -367.253825 -367.299410 37.215 -2135.458308 -2148.806052 -2161.253948 -1987.902076 26344 gdb_26345 CC(C)c1c[nH]cc1N 2.44216 1.338190 0.986720 1.7976 85.67 -0.1754 0.0569 0.2322 1279.8479 0.183126 -383.308365 -383.298506 -383.297562 -383.342891 37.261 -2014.280672 -2026.758061 -2038.612961 -1872.959998 26345 gdb_26346 CC(C)c1c[nH]cc1O 2.46928 1.368760 0.980350 1.7459 81.53 -0.1862 0.0517 0.2379 1254.4335 0.170543 -403.186725 -403.177069 -403.176124 -403.221009 36.294 -1950.221416 -1961.937636 -1973.198913 -1815.486448 26346 gdb_26347 Cc1cocc1C(C)C 2.39255 1.343010 0.975300 1.0531 84.40 -0.2132 0.0285 0.2417 1293.3165 0.181863 -387.133561 -387.123988 -387.123043 -387.168093 35.653 -2065.464699 -2078.122183 -2089.976455 -1924.507980 26347 gdb_26348 CC(C)c1cocc1N 2.45363 1.378900 0.977170 1.7852 81.13 -0.1937 0.0330 0.2267 1256.6625 0.171247 -403.178013 -403.168719 -403.167775 -403.211797 35.379 -1944.754557 -1956.697936 -1967.959840 -1809.705836 26348 gdb_26349 CC([NH3+])C1=COC=C1[O-] 2.55509 1.471160 0.969440 3.7940 74.32 -0.1958 0.0248 0.2206 1193.7936 0.148949 -439.107972 -439.099585 -439.098641 -439.140853 32.549 -1764.469967 -1775.204763 -1785.280675 -1641.969542 26349 gdb_26350 CC(O)C1=CNC=C1C 2.42250 1.399580 0.948850 2.4055 81.80 -0.2001 0.0501 0.2502 1263.1240 0.170897 -403.189215 -403.179714 -403.178770 -403.223520 35.848 -1951.783913 -1963.597398 -1974.859302 -1817.062124 26350 gdb_26351 CC(O)C1=CNC=C1N 2.47891 1.410790 0.962750 2.4714 78.38 -0.1819 0.0530 0.2349 1227.4354 0.159939 -419.233721 -419.224304 -419.223360 -419.267574 35.798 -1831.107658 -1842.084672 -1852.753580 -1702.479608 26351 gdb_26352 CC(O)C1=CNC=C1O 2.50553 1.444490 0.944350 1.8943 74.70 -0.1930 0.0416 0.2347 1209.5623 0.147412 -439.110210 -439.101009 -439.100064 -439.144295 34.724 -1765.874332 -1776.098336 -1786.173621 -1644.129428 26352 gdb_26353 CC(O)C1=COC=C1C 2.43413 1.397720 0.949110 1.7129 77.23 -0.2179 0.0243 0.2422 1246.9310 0.158492 -423.057488 -423.048268 -423.047324 -423.091671 34.336 -1881.394974 -1892.496235 -1903.165144 -1753.334192 26353 gdb_26354 CC(O)C1=COC=C1N 2.49415 1.408390 0.964610 1.7885 73.92 -0.2000 0.0284 0.2285 1210.1601 0.147686 -439.102238 -439.093198 -439.092253 -439.135866 34.129 -1760.871830 -1771.196863 -1781.272148 -1638.840155 26354 gdb_26355 CC(O)C1=COC=C1O 2.51876 1.410810 0.963920 1.2447 69.93 -0.2137 0.0210 0.2347 1190.2513 0.134942 -458.977819 -458.968893 -458.967949 -459.011479 33.222 -1695.068726 -1704.576743 -1714.059659 -1579.794696 26355 gdb_26356 Cc1c[nH]cc1N(C)C 2.46537 1.441390 0.998790 1.6482 86.90 -0.1765 0.0549 0.2314 1252.1583 0.182665 -383.294797 -383.285116 -383.284172 -383.328960 36.319 -2005.766630 -2018.355716 -2030.210616 -1864.218170 26356 gdb_26357 CN(C)c1c[nH]cc1N 2.53872 1.448660 1.017880 1.6079 83.34 -0.1717 0.0587 0.2304 1214.6276 0.171924 -399.340243 -399.330715 -399.329770 -399.374092 36.144 -1885.680233 -1897.476147 -1908.737423 -1750.312109 26357 gdb_26358 CN(C)c1c[nH]cc1O 2.58142 1.344460 1.073770 2.5812 78.83 -0.1852 0.0468 0.2320 1195.7954 0.159546 -419.218770 -419.209518 -419.208573 -419.253302 34.633 -1821.725770 -1832.806324 -1843.474605 -1693.523799 26358 gdb_26359 Cc1cocc1N(C)C 2.47416 1.454620 0.989090 1.2897 82.38 -0.1918 0.0313 0.2231 1237.6061 0.170605 -403.163780 -403.154488 -403.153544 -403.197687 34.629 -1935.823222 -1947.767856 -1959.029760 -1800.851684 26359 gdb_26360 CN(C)c1cocc1N 2.54970 1.460070 1.011200 1.5598 78.91 -0.1915 0.0364 0.2278 1198.7038 0.160022 -419.209581 -419.200568 -419.199624 -419.243005 34.248 -1815.959590 -1827.190119 -1837.859027 -1687.062339 26360 gdb_26361 Cc1ccn(c1)C(C)C 3.81503 0.930800 0.899370 1.9796 90.40 -0.1938 0.0539 0.2477 1460.8405 0.193878 -367.262662 -367.252804 -367.251860 -367.297883 36.688 -2134.205800 -2147.572996 -2160.020892 -1986.943870 26361 gdb_26362 CC(C)n1ccc(c1)N 3.87922 0.933610 0.901630 1.9574 86.79 -0.1695 0.0558 0.2253 1421.8359 0.182966 -383.305716 -383.295987 -383.295043 -383.340876 36.628 -2012.618401 -2025.177366 -2037.032266 -1871.695567 26362 gdb_26363 CC(C)n1ccc(c1)O 3.90481 0.933690 0.902010 1.8757 82.21 -0.1810 0.0507 0.2318 1394.2995 0.170434 -403.183750 -403.174251 -403.173307 -403.218630 35.676 -1948.354577 -1960.169316 -1971.431220 -1813.993605 26363 gdb_26364 Cc1cn(cn1)C(C)C 3.98322 0.935770 0.911740 3.7973 85.72 -0.2084 0.0402 0.2487 1429.7101 0.182569 -383.325065 -383.315336 -383.314392 -383.361411 35.367 -2024.760072 -2037.319038 -2049.173938 -1884.581464 26364 gdb_26365 CC(C)n1cc(nc1)N 4.02053 0.982640 0.888050 3.3696 82.33 -0.1797 0.0404 0.2201 1384.1403 0.172073 -399.372069 -399.362690 -399.361746 -399.406563 35.111 -1905.651334 -1917.540747 -1928.802651 -1770.687953 26365 gdb_26366 CC(C)n1cc(nc1)O 4.05201 0.987130 0.886620 3.3705 77.80 -0.1942 0.0338 0.2280 1355.9876 0.159786 -419.253283 -419.244249 -419.243304 -419.287799 33.817 -1843.382989 -1854.600339 -1865.268620 -1715.170977 26366 gdb_26367 Cc1cccn1C(C)C 2.41744 1.352260 1.077080 2.1367 89.40 -0.1895 0.0499 0.2394 1258.6974 0.194150 -367.262796 -367.253131 -367.252187 -367.297535 36.482 -2134.289886 -2147.778192 -2160.226088 -1986.725497 26367 gdb_26368 CC(C)n1cccc1N 2.46691 1.359420 1.085790 1.5505 85.60 -0.1854 0.0552 0.2407 1229.9209 0.183084 -383.308779 -383.299060 -383.298116 -383.343783 36.269 -2014.540461 -2027.105701 -2038.960601 -1873.519736 26368 gdb_26369 CC(C)n1cccc1O 2.51804 1.359340 1.093850 1.2507 81.44 -0.1772 0.0635 0.2408 1206.4396 0.170461 -403.187567 -403.178045 -403.177100 -403.222261 35.639 -1950.749778 -1962.550085 -1973.811362 -1816.272090 26369 gdb_26370 Cc1nccn1C(C)C 2.50142 1.343030 1.087510 3.8994 84.66 -0.2089 0.0382 0.2470 1232.9874 0.182888 -383.325956 -383.316470 -383.315526 -383.360507 35.197 -2025.319183 -2038.030633 -2049.885533 -1884.014196 26370 gdb_26371 CC(C)n1ccnc1O 2.61777 1.346590 1.103770 2.6333 76.79 -0.1989 0.0526 0.2516 1182.1336 0.159893 -419.257797 -419.248782 -419.247838 -419.291956 33.737 -1846.215564 -1857.444838 -1868.113746 -1717.779532 26371 gdb_26372 Cc1cncn1C(C)C 2.43692 1.354510 1.082690 4.1878 84.58 -0.2082 0.0368 0.2450 1236.9234 0.183055 -383.323213 -383.313732 -383.312788 -383.358003 35.060 -2023.597926 -2036.312513 -2048.167413 -1882.442914 26372 gdb_26373 CC(C)n1cncc1O 2.53831 1.362040 1.099750 3.3596 76.93 -0.1961 0.0471 0.2432 1184.2989 0.159406 -419.246268 -419.236982 -419.236038 -419.281053 34.105 -1838.981013 -1850.040232 -1860.709140 -1710.937801 26373 gdb_26374 CC(C)n1cc[nH]c1=O 2.64527 1.337690 1.102670 3.3910 77.11 -0.1887 0.0421 0.2308 1183.1676 0.159725 -419.275402 -419.266310 -419.265366 -419.309578 33.917 -1857.262860 -1868.443816 -1879.112724 -1728.837496 26374 gdb_26375 CC(C)N1C=COC1=N 2.68041 1.326260 1.101130 3.0820 78.31 -0.1865 0.0313 0.2179 1186.1220 0.159047 -419.236867 -419.227821 -419.226876 -419.271570 33.723 -1833.081801 -1844.291622 -1854.959902 -1704.987134 26375 gdb_26376 CC(C)n1ccoc1=O 2.82673 1.379750 1.162860 4.4474 72.74 -0.2119 0.0251 0.2370 1123.1938 0.147547 -439.145888 -439.137260 -439.136316 -439.179348 32.257 -1788.262598 -1798.846165 -1808.922077 -1666.125501 26376 gdb_26377 CC(C)N=c1[nH]cco1 4.17860 0.939340 0.871070 3.1792 81.06 -0.1877 0.0304 0.2181 1404.9276 0.158383 -419.231460 -419.222056 -419.221111 -419.266663 34.303 -1829.688860 -1840.674032 -1851.342313 -1701.907947 26377 gdb_26378 CC(C)N=c1occo1 4.17340 0.914920 0.895660 3.0255 76.84 -0.2152 0.0164 0.2316 1390.8902 0.146363 -439.101903 -439.092989 -439.092045 -439.137203 32.449 -1760.661615 -1771.065714 -1781.141626 -1639.679134 26378 gdb_26379 CC(C)Cc1ccc[nH]1 3.92573 0.901810 0.822010 1.7172 89.58 -0.1935 0.0480 0.2414 1498.9844 0.194984 -367.263212 -367.253718 -367.252774 -367.298200 35.915 -2134.550930 -2148.146540 -2160.594436 -1987.142790 26379 gdb_26380 CC(C)Cc1ccco1 3.98993 0.930170 0.823850 0.4952 85.79 -0.2121 0.0223 0.2344 1467.9129 0.182457 -387.133269 -387.124033 -387.123089 -387.168149 34.510 -2065.281466 -2078.150421 -2090.005321 -1924.543120 26380 gdb_26381 CC(C)Cc1cnc[nH]1 4.04218 0.902650 0.813400 3.7011 85.05 -0.2135 0.0340 0.2476 1478.9646 0.183802 -383.322454 -383.313198 -383.312254 -383.357197 34.456 -2023.121646 -2035.977423 -2047.832323 -1881.937142 26381 gdb_26382 CC(C)Cc1cnco1 4.04544 0.896770 0.859580 2.1026 81.18 -0.2351 0.0059 0.2410 1438.4167 0.171205 -403.194848 -403.185793 -403.184849 -403.229470 33.179 -1955.318672 -1967.412025 -1978.673929 -1820.795802 26382 gdb_26383 CC(C)Cc1[nH]ccn1 4.00248 0.897820 0.869330 3.1943 85.05 -0.2136 0.0374 0.2510 1452.7035 0.183555 -383.325626 -383.316270 -383.315326 -383.361190 34.604 -2025.112105 -2037.905131 -2049.760031 -1884.442785 26383 gdb_26384 CC(C)Cc1ncco1 3.99786 0.925660 0.881900 1.4186 81.07 -0.2357 0.0077 0.2434 1415.7594 0.171044 -403.196567 -403.187460 -403.186516 -403.231515 33.305 -1956.397359 -1968.458082 -1979.719986 -1822.079058 26384 gdb_26385 CC(C)Nc1ccc[nH]1 4.14698 0.911750 0.818640 2.2071 86.87 -0.1663 0.0612 0.2274 1478.3684 0.183319 -383.304401 -383.294954 -383.294010 -383.338757 36.018 -2011.793226 -2024.529149 -2036.384049 -1870.365876 26385 gdb_26386 CC(C)Nc1ccco1 4.11730 0.923820 0.898680 1.4709 83.44 -0.1784 0.0398 0.2181 1408.0570 0.170814 -403.178034 -403.168805 -403.167861 -403.213001 34.479 -1944.767735 -1956.751902 -1968.013806 -1810.461356 26386 gdb_26387 CC(C)Nc1cnco1 4.22980 0.912710 0.899830 3.1271 79.17 -0.1971 0.0211 0.2182 1388.2682 0.159595 -419.238277 -419.229255 -419.228311 -419.273181 33.087 -1833.966589 -1845.191470 -1855.860378 -1705.998051 26387 gdb_26388 CC(C)Nc1ncco1 4.26833 0.944600 0.866220 1.7280 78.86 -0.1977 0.0336 0.2313 1398.1778 0.159628 -419.247652 -419.238652 -419.237708 -419.281853 33.341 -1839.849485 -1851.088172 -1861.757080 -1711.439809 26388 gdb_26389 CC(C)Oc1ccc[nH]1 4.01408 0.981590 0.862050 2.1419 82.63 -0.1923 0.0522 0.2445 1402.3764 0.170553 -403.183770 -403.174510 -403.173566 -403.218588 34.705 -1948.367127 -1960.331841 -1971.593745 -1813.967249 26389 gdb_26390 CC(C)Oc1ccco1 4.12652 0.960440 0.935740 1.2643 78.96 -0.2002 0.0299 0.2302 1354.1213 0.158129 -423.056403 -423.047371 -423.046426 -423.091453 33.282 -1880.714126 -1891.933360 -1902.601640 -1753.197395 26390 gdb_26391 CC(C)Oc1cnc[nH]1 4.12424 0.979190 0.862370 3.9301 78.26 -0.2124 0.0370 0.2494 1378.6239 0.159351 -419.241831 -419.232801 -419.231857 -419.276592 33.219 -1836.196756 -1847.416616 -1858.085524 -1708.138484 26391 gdb_26392 CC(C)Oc1cnco1 4.22490 0.962940 0.924110 2.9197 74.72 -0.2229 0.0112 0.2341 1334.9107 0.146907 -439.115616 -439.106801 -439.105857 -439.150352 31.913 -1769.266646 -1779.732868 -1789.808780 -1647.930250 26392 gdb_26393 CC(C)Oc1[nH]ccn1 4.25330 0.986240 0.885430 2.1263 78.21 -0.1978 0.0539 0.2516 1366.9891 0.159672 -419.254649 -419.245661 -419.244717 -419.288748 33.408 -1844.240166 -1855.486382 -1866.155290 -1715.766483 26393 gdb_26394 CC(C)Oc1ncco1 4.30506 0.998820 0.897260 0.5099 74.34 -0.2182 0.0270 0.2452 1338.8902 0.147337 -439.124923 -439.116241 -439.115297 -439.158817 31.854 -1775.106872 -1785.656553 -1795.732465 -1653.242114 26394 gdb_26395 CC(O)CC1=CC=CN1 4.25817 0.945290 0.804020 2.5239 82.69 -0.1893 0.0493 0.2386 1443.6337 0.171986 -403.193453 -403.184544 -403.183600 -403.227171 34.198 -1954.443296 -1966.628266 -1977.890170 -1819.353159 26395 gdb_26396 CC(O)CC1=CC=CO1 4.31808 0.919770 0.787160 1.7473 78.69 -0.2071 0.0288 0.2359 1453.6016 0.158843 -423.058386 -423.049380 -423.048436 -423.093210 33.324 -1881.958477 -1893.194025 -1903.862934 -1754.299928 26396 gdb_26397 CC(O)CC1=CN=CN1 4.41485 0.942740 0.808510 4.9335 78.21 -0.2080 0.0422 0.2502 1415.5695 0.160691 -419.253456 -419.244675 -419.243731 -419.287204 32.919 -1843.491548 -1854.867658 -1865.536566 -1714.797609 26397 gdb_26398 CC(O)CC1=CN=CO1 4.46778 0.919040 0.789110 3.3068 73.80 -0.2321 0.0094 0.2416 1426.2616 0.147737 -439.119240 -439.110512 -439.109568 -439.153379 31.924 -1771.540738 -1782.061554 -1792.137466 -1649.829720 26398 gdb_26399 CC(O)CC1=NC=CN1 4.34746 0.966470 0.820680 3.4311 78.04 -0.2088 0.0390 0.2478 1401.4953 0.160673 -419.255947 -419.247253 -419.246309 -419.289530 32.875 -1845.054673 -1856.485377 -1867.154285 -1716.257195 26399 gdb_26400 CC(O)CC1=NC=CO1 4.23557 0.934040 0.912240 1.3018 74.01 -0.2360 0.0074 0.2434 1351.6600 0.147408 -439.121689 -439.112798 -439.111854 -439.156434 32.149 -1773.077508 -1783.496040 -1793.571952 -1651.746760 26400 gdb_26401 CN(C)Cc1[nH]ccn1 4.22584 0.940730 0.907410 3.2860 82.29 -0.2131 0.0343 0.2475 1382.0905 0.172555 -399.356460 -399.347535 -399.346591 -399.390484 33.147 -1895.856546 -1908.030848 -1919.292752 -1760.598236 26401 gdb_26402 CN(C)Cc1ncco1 4.20156 0.960250 0.904900 0.9625 78.52 -0.2176 0.0019 0.2195 1362.9732 0.159591 -419.222662 -419.213765 -419.212821 -419.257600 32.045 -1824.168035 -1835.471355 -1846.140263 -1696.220833 26402 gdb_26403 CC(C)Cc1cc[nH]c1 3.92383 0.881220 0.804800 1.9552 89.05 -0.1988 0.0476 0.2463 1519.9132 0.194949 -367.260931 -367.251434 -367.250490 -367.295761 36.012 -2133.119582 -2146.713309 -2159.161205 -1985.612296 26403 gdb_26404 CC(C)Cc1c[nH]cn1 4.00465 0.915110 0.809430 3.4982 85.22 -0.2164 0.0342 0.2506 1480.6695 0.183707 -383.323085 -383.313837 -383.312893 -383.357795 34.593 -2023.517605 -2036.378402 -2048.233302 -1882.312392 26404 gdb_26405 CC(C)Cc1ccoc1 3.98794 0.882110 0.797160 0.7089 84.58 -0.2179 0.0210 0.2389 1503.6279 0.182477 -387.128681 -387.119429 -387.118485 -387.163578 34.531 -2062.402455 -2075.261369 -2087.116269 -1921.674776 26405 gdb_26406 CC(C)Cc1cocn1 4.05449 0.881300 0.848150 1.1121 80.49 -0.2390 0.0061 0.2450 1452.0679 0.171169 -403.193257 -403.184210 -403.183266 -403.227845 33.254 -1954.320305 -1966.418678 -1977.680582 -1819.776100 26406 gdb_26407 CC(C)Nc1cc[nH]c1 4.15005 0.896180 0.822370 1.3251 86.46 -0.1671 0.0558 0.2230 1480.9205 0.183161 -383.302819 -383.293308 -383.292364 -383.337277 36.251 -2010.800507 -2023.496269 -2035.351169 -1869.437162 26407 gdb_26408 CC(C)Nc1c[nH]cn1 4.22573 0.909040 0.844490 2.7292 82.49 -0.1761 0.0407 0.2168 1440.2842 0.172027 -399.369318 -399.360092 -399.359148 -399.403661 34.679 -1903.925057 -1915.910479 -1927.172383 -1768.866922 26408 gdb_26409 CC(C)Nc1ccoc1 4.20556 0.896180 0.819010 1.7166 82.07 -0.1858 0.0306 0.2164 1463.5622 0.170917 -403.171808 -403.162681 -403.161737 -403.205903 34.580 -1940.860864 -1952.909037 -1964.170941 -1806.007298 26409 gdb_26410 CC(C)Nc1cocn1 4.28740 0.907610 0.837810 1.6354 78.10 -0.1949 0.0136 0.2085 1425.8186 0.159632 -419.239114 -419.230159 -419.229215 -419.273240 33.266 -1834.491814 -1845.758738 -1856.427646 -1706.035074 26410 gdb_26411 CC(C)Oc1cc[nH]c1 4.17724 0.940140 0.844850 2.3107 82.32 -0.1855 0.0511 0.2366 1428.0780 0.170733 -403.181408 -403.172149 -403.171205 -403.215577 34.987 -1946.884951 -1958.850292 -1970.112196 -1812.077820 26411 gdb_26412 CC(C)Oc1c[nH]cn1 4.27418 0.971310 0.877570 2.5028 78.83 -0.1925 0.0337 0.2262 1374.3468 0.159580 -419.248824 -419.239825 -419.238881 -419.283156 33.428 -1840.584926 -1851.824240 -1862.493148 -1712.257453 26412 gdb_26413 CC(C)Oc1ccoc1 4.22775 0.940610 0.845420 1.1432 77.97 -0.2052 0.0254 0.2306 1407.8516 0.158488 -423.049536 -423.040662 -423.039717 -423.083435 33.258 -1876.405022 -1887.723402 -1898.391683 -1748.166028 26413 gdb_26414 CC(C)Oc1cocn1 4.33999 0.964540 0.878020 0.3457 74.53 -0.2133 0.0049 0.2181 1356.3805 0.147100 -439.116587 -439.107819 -439.106874 -439.150959 32.004 -1769.875957 -1780.371672 -1790.446957 -1648.311148 26414 gdb_26415 CC(O)CC1=CNC=C1 4.20160 0.897360 0.773220 2.0634 82.06 -0.1972 0.0527 0.2498 1489.6945 0.171425 -403.186967 -403.177746 -403.176802 -403.221495 34.819 -1950.373273 -1962.362460 -1973.624364 -1815.791418 26415 gdb_26416 CC(O)CC1=CNC=N1 4.34146 0.923230 0.791380 2.9591 77.90 -0.2097 0.0400 0.2497 1443.2905 0.160141 -419.249584 -419.240594 -419.239649 -419.284093 33.383 -1841.061833 -1852.306794 -1862.975075 -1712.845429 26416 gdb_26417 CC(O)CC1=COC=C1 4.28579 0.900770 0.781370 1.9740 77.73 -0.2138 0.0283 0.2421 1460.1247 0.158985 -423.055465 -423.046494 -423.045550 -423.089766 33.350 -1880.125523 -1891.383035 -1902.051943 -1752.138787 26417 gdb_26418 CC(O)CC1=COC=N1 4.45776 0.919710 0.788980 1.2781 73.05 -0.2348 0.0094 0.2443 1424.7648 0.147725 -439.119093 -439.110402 -439.109457 -439.153131 31.969 -1771.448494 -1781.992528 -1792.067813 -1649.674098 26418 gdb_26419 CN(C)Cc1cocn1 4.35715 0.904130 0.855580 1.1433 77.54 -0.2178 0.0057 0.2235 1410.0742 0.159848 -419.220592 -419.211828 -419.210884 -419.254700 31.977 -1822.869092 -1834.255870 -1844.924778 -1694.401057 26419 gdb_26420 CC(C)Cn1cccc1 3.90155 0.933300 0.871810 2.0382 88.65 -0.1998 0.0465 0.2462 1446.7381 0.194939 -367.257073 -367.247707 -367.246763 -367.291813 35.366 -2130.698652 -2144.374583 -2156.822479 -1983.134890 26420 gdb_26421 CC(C)Cn1ccnc1 4.00414 0.935190 0.861210 4.0180 84.01 -0.2192 0.0323 0.2514 1428.5390 0.183764 -383.316432 -383.307252 -383.306308 -383.351224 33.980 -2019.342787 -2032.246255 -2044.101155 -1878.189030 26421 gdb_26422 CC(O)CN1C=CC=C1 4.15121 0.951470 0.819910 3.2676 82.12 -0.1963 0.0471 0.2433 1430.3661 0.171361 -403.180957 -403.171843 -403.170899 -403.215899 34.176 -1946.601944 -1958.658274 -1969.920178 -1812.279877 26422 gdb_26423 CC(O)CN1C=CN=C1 4.20296 0.958700 0.848810 5.2192 77.34 -0.2163 0.0343 0.2507 1384.8896 0.160028 -419.240623 -419.231651 -419.230706 -419.275807 32.846 -1835.438725 -1846.694981 -1857.363262 -1707.645889 26423 gdb_26424 CC(C=O)C1=CC=CN1 2.89251 1.341570 0.946850 1.8446 79.57 -0.1976 -0.0353 0.1623 1219.9892 0.148021 -401.999925 -401.991380 -401.990436 -402.034208 31.672 -1833.345355 -1843.981632 -1854.057544 -1711.980721 26424 gdb_26425 CC(C=O)C1=CC=CO1 3.27142 1.075830 0.975710 2.6097 76.70 -0.2220 -0.0278 0.1941 1251.9094 0.135060 -421.866752 -421.858101 -421.857156 -421.901311 30.908 -1762.049037 -1771.730246 -1781.212534 -1647.595161 26425 gdb_26426 CC(C=O)C1=CN=CN1 2.93508 1.346000 0.951990 3.4403 74.77 -0.2181 -0.0433 0.1748 1193.3513 0.136750 -418.059321 -418.050984 -418.050040 -418.093216 30.313 -1722.012708 -1731.890327 -1741.373243 -1606.781975 26426 gdb_26427 CC(C=O)C1=CN=CO1 3.38514 1.062630 0.971590 2.3132 72.05 -0.2412 -0.0374 0.2038 1233.7245 0.123777 -437.926166 -437.917693 -437.916749 -437.960638 29.604 -1650.727685 -1659.631411 -1668.521331 -1542.596590 26427 gdb_26428 CC(C=O)C1=NC=CN1 3.52051 1.072770 1.034650 2.0659 75.79 -0.2264 -0.0306 0.1958 1213.7791 0.136331 -418.060511 -418.051861 -418.050917 -418.095383 30.793 -1722.759444 -1732.440652 -1741.923568 -1608.141787 26428 gdb_26429 CC(C=O)C1=NC=CO1 3.23175 1.169640 0.958600 2.1647 71.99 -0.2435 -0.0369 0.2066 1214.9906 0.123638 -437.928381 -437.919873 -437.918928 -437.963511 29.660 -1652.117618 -1660.999380 -1669.888673 -1544.399423 26429 gdb_26430 CN(C=N)c1ccco1 4.25881 1.082490 0.906400 1.8506 80.93 -0.1991 0.0070 0.2062 1265.4978 0.136909 -418.032731 -418.024210 -418.023266 -418.066791 30.736 -1705.327244 -1715.089401 -1724.572317 -1590.200050 26430 gdb_26431 CN(C=N)c1cnco1 4.34436 1.081730 0.909020 0.6831 76.27 -0.2158 -0.0065 0.2093 1241.3146 0.125598 -434.091801 -434.083453 -434.082509 -434.125838 29.428 -1593.790029 -1602.771565 -1611.661485 -1485.025776 26431 gdb_26432 CN(C=N)c1ncco1 4.26448 1.160490 0.917460 2.1425 77.08 -0.2108 -0.0053 0.2055 1217.5809 0.125802 -434.099567 -434.091237 -434.090292 -434.133487 29.550 -1598.663264 -1607.656095 -1616.545388 -1489.825593 26432 gdb_26433 CN(C=O)c1ccc[nH]1 4.11908 0.999020 0.938400 3.6768 77.22 -0.2167 0.0202 0.2368 1275.7597 0.137024 -418.064650 -418.055993 -418.055049 -418.099234 31.015 -1725.356703 -1735.033520 -1744.516436 -1610.558324 26433 gdb_26434 CN(C=O)c1ccco1 4.21319 1.068310 0.916320 3.2934 74.71 -0.2191 -0.0026 0.2165 1242.3775 0.124640 -437.934483 -437.926170 -437.925226 -437.968373 29.615 -1655.946678 -1664.950804 -1673.840724 -1547.450372 26434 gdb_26435 CN(C=O)c1cnc[nH]1 4.21686 1.010740 0.929100 3.7176 72.99 -0.2337 0.0075 0.2412 1251.7426 0.125766 -434.121902 -434.113485 -434.112541 -434.156221 29.601 -1612.678677 -1621.616915 -1630.506835 -1504.091382 26435 gdb_26436 CN(C=O)c1cnco1 4.29930 1.065170 0.919370 2.2426 70.22 -0.2390 -0.0166 0.2223 1219.1069 0.113292 -453.992961 -453.984826 -453.983881 -454.026786 28.324 -1544.037978 -1552.264621 -1560.560917 -1441.878258 26436 gdb_26437 CN(C=O)c1[nH]ccn1 4.29823 1.119870 0.893460 5.0704 74.64 -0.2091 0.0001 0.2092 1232.6238 0.125916 -434.127287 -434.119030 -434.118086 -434.161004 29.863 -1616.057813 -1625.096453 -1633.986373 -1507.092758 26437 gdb_26438 CN(C=O)c1ncco1 4.24728 1.158960 0.915740 2.6984 71.16 -0.2285 -0.0199 0.2086 1195.5711 0.113498 -453.999180 -453.991112 -453.990168 -454.032572 28.494 -1547.940456 -1556.209142 -1564.506066 -1445.509025 26438 gdb_26439 OC(C=O)C1=CC=CN1 3.72626 1.078040 0.995600 0.6045 73.60 -0.2083 -0.0402 0.1681 1202.7674 0.124906 -437.927459 -437.919387 -437.918442 -437.961003 29.934 -1651.539055 -1660.694411 -1669.583703 -1542.825630 26439 gdb_26440 OC(C=O)C1=CC=CO1 3.80465 1.079960 0.972390 1.9717 69.17 -0.2257 -0.0443 0.1814 1197.5161 0.112009 -457.792492 -457.784551 -457.783607 -457.825951 28.882 -1579.116986 -1587.465993 -1595.762917 -1477.087788 26440 gdb_26441 OC(C=O)C1=CN=CN1 3.85612 1.067500 0.989620 1.4988 68.50 -0.2289 -0.0492 0.1797 1184.6481 0.113592 -453.985059 -453.977171 -453.976227 -454.018590 28.563 -1539.079402 -1547.461039 -1555.757963 -1436.735194 26441 gdb_26442 OC(C=O)C1=CN=CO1 3.91186 1.080090 0.966510 2.3077 64.58 -0.2474 -0.0536 0.1938 1176.9153 0.100681 -473.851262 -473.843497 -473.842552 -473.884617 27.605 -1467.391518 -1474.961787 -1482.665088 -1371.674433 26442 gdb_26443 OC(C=O)C1=NC=CN1 3.83372 1.124700 0.983400 1.7864 68.28 -0.2262 -0.0443 0.1819 1173.1459 0.113664 -453.989357 -453.981542 -453.980598 -454.022543 28.588 -1541.776435 -1550.203881 -1558.500805 -1439.215737 26443 gdb_26444 OC(C=O)C1=NC=CO1 3.90027 1.067560 1.065290 2.0034 64.60 -0.2513 -0.0527 0.1985 1146.1267 0.100607 -473.852113 -473.844306 -473.843362 -473.885756 27.664 -1467.925529 -1475.469442 -1483.173370 -1372.389166 26444 gdb_26445 CC(C=O)C1=CNC=C1 3.08376 1.130290 0.902540 4.5046 79.62 -0.2128 -0.0118 0.2010 1287.5885 0.147782 -401.996691 -401.987880 -401.986935 -402.031308 32.249 -1831.315991 -1841.785351 -1851.860635 -1710.160945 26445 gdb_26446 CC(C=O)C1=CNC=N1 3.59373 1.065880 0.940190 4.8282 74.67 -0.2228 -0.0116 0.2112 1255.3950 0.136404 -418.059595 -418.051035 -418.050091 -418.093923 30.829 -1722.184645 -1731.922330 -1741.405246 -1607.225624 26446 gdb_26447 CC(C=O)C1=COC=C1 3.12483 1.129620 0.898700 2.1059 74.87 -0.2312 -0.0259 0.2052 1270.2714 0.135257 -421.863206 -421.854641 -421.853697 -421.897738 30.803 -1759.823890 -1769.559065 -1779.041981 -1645.353071 26447 gdb_26448 CC(C=O)C1=COC=N1 3.67416 1.063860 0.925510 2.5692 70.18 -0.2409 -0.0242 0.2167 1243.5135 0.123813 -437.927118 -437.918771 -437.917826 -437.961240 29.535 -1651.325074 -1660.307865 -1669.197158 -1542.974350 26448 gdb_26449 CN(C=N)c1c[nH]cn1 4.23049 1.106430 0.881940 4.7050 80.35 -0.1888 0.0265 0.2152 1266.6564 0.138451 -414.227200 -414.218797 -414.217853 -414.260602 30.875 -1666.483181 -1676.318757 -1685.801673 -1550.582897 26449 gdb_26450 CN(C=N)c1ccoc1 4.27558 1.058290 0.852890 1.4645 79.83 -0.1989 0.0151 0.2139 1297.3664 0.137177 -418.027856 -418.019440 -418.018495 -418.061902 30.827 -1702.268137 -1712.096183 -1721.578472 -1587.132158 26450 gdb_26451 CN(C=N)c1cocn1 4.29115 1.102620 0.882110 1.8539 75.90 -0.2067 -0.0016 0.2051 1248.0421 0.125934 -434.095086 -434.086915 -434.085970 -434.128397 29.480 -1595.851396 -1604.944001 -1613.833294 -1486.631572 26451 gdb_26452 CN(C=O)c1cc[nH]c1 4.22273 1.050220 0.857340 5.3576 78.16 -0.1999 0.0212 0.2211 1293.1604 0.137471 -418.063319 -418.054870 -418.053926 -418.097003 31.155 -1724.521489 -1734.328827 -1743.811743 -1609.158352 26452 gdb_26453 CN(C=O)c1c[nH]cn1 4.28384 1.098480 0.879150 6.4929 74.43 -0.2071 0.0177 0.2247 1245.7079 0.126174 -434.128314 -434.120127 -434.119182 -434.161621 29.762 -1616.702265 -1625.784830 -1634.674123 -1507.479931 26453 gdb_26454 CN(C=O)c1ccoc1 4.31671 1.052630 0.850820 2.5516 74.01 -0.2172 0.0037 0.2209 1275.2102 0.124971 -437.929705 -437.921512 -437.920568 -437.963963 29.673 -1652.948440 -1662.027868 -1670.917788 -1544.683057 26454 gdb_26455 CN(C=O)c1cocn1 4.34167 1.094910 0.879270 3.7172 70.11 -0.2265 -0.0097 0.2168 1227.2667 0.113624 -453.995444 -453.987486 -453.986542 -454.028595 28.399 -1545.596083 -1553.933795 -1562.230719 -1443.013421 26455 gdb_26456 OC(C=O)C1=CNC=C1 3.75313 1.040820 0.954130 3.1792 72.28 -0.2118 -0.0283 0.1835 1233.3705 0.124728 -437.924715 -437.916547 -437.915603 -437.958316 30.260 -1649.817170 -1658.912285 -1667.802205 -1541.139514 26456 gdb_26457 OC(C=O)C1=CNC=N1 3.84228 1.084560 0.955960 3.9183 67.75 -0.2276 -0.0303 0.1973 1197.4836 0.113503 -453.987021 -453.979128 -453.978184 -454.020237 28.842 -1540.310574 -1548.689074 -1556.985998 -1437.768701 26457 gdb_26458 OC(C=O)C1=COC=C1 3.83572 1.041890 0.939150 2.2973 67.60 -0.2306 -0.0407 0.1900 1220.6682 0.112125 -457.790214 -457.782300 -457.781356 -457.823612 28.864 -1577.687520 -1586.053470 -1594.350394 -1475.620044 26458 gdb_26459 OC(C=O)C1=COC=N1 3.91924 1.079060 0.948150 1.5767 63.32 -0.2489 -0.0429 0.2060 1183.9735 0.100855 -473.853715 -473.846023 -473.845079 -473.886832 27.571 -1468.930798 -1476.546875 -1484.250803 -1373.064366 26459 gdb_26460 CC(C=O)N1C=CC=C1 3.68785 1.032790 0.993770 1.5714 79.32 -0.2128 -0.0367 0.1761 1255.9722 0.147224 -401.990556 -401.981828 -401.980883 -402.025064 31.776 -1827.466223 -1837.987666 -1848.062951 -1706.242779 26460 gdb_26461 CC(C=O)N1C=CN=C1 3.78230 1.037160 0.988730 3.1166 74.56 -0.2323 -0.0461 0.1862 1233.9957 0.135977 -418.048636 -418.040079 -418.039135 -418.083167 30.401 -1715.307774 -1725.047341 -1734.530257 -1600.476137 26461 gdb_26462 CC1(Cc2n1ccc2)C 3.27537 1.366530 1.228340 2.3696 86.31 -0.1927 0.0591 0.2518 1117.9802 0.171562 -366.029842 -366.021420 -366.020476 -366.062888 32.931 -1988.451774 -2000.942968 -2012.204872 -1853.195974 26462 gdb_26463 CC1(Cc2n1cnc2)C 3.35354 1.358000 1.232670 4.4183 81.78 -0.2116 0.0458 0.2574 1096.0841 0.160533 -382.086830 -382.078687 -382.077743 -382.119368 31.480 -1875.608086 -1887.385175 -1898.054083 -1746.410885 26463 gdb_26464 CC1(Cc2n1ccn2)C 3.35174 1.372270 1.244130 4.1727 81.40 -0.2116 0.0470 0.2586 1091.3912 0.160244 -382.088122 -382.079896 -382.078952 -382.121029 31.676 -1876.418827 -1888.143833 -1898.812741 -1747.453178 26464 gdb_26465 CC1(Cn2c1ccc2)C 3.33657 1.317890 1.196490 2.0198 86.83 -0.1947 0.0551 0.2498 1140.4783 0.171832 -366.024757 -366.016279 -366.015335 -366.057873 32.812 -1985.260891 -1997.716945 -2008.978849 -1850.049017 26465 gdb_26466 CC1(Cn2c1ncc2)C 3.35299 1.355790 1.230670 3.5775 81.93 -0.2133 0.0440 0.2572 1103.5529 0.160494 -382.083119 -382.074797 -382.073853 -382.116197 31.589 -1873.279400 -1884.944165 -1895.613073 -1744.421054 26466 gdb_26467 CC1(Cn2c1cnc2)C 3.41653 1.311410 1.201530 4.1001 82.23 -0.2138 0.0415 0.2553 1117.4420 0.160796 -382.081527 -382.073339 -382.072395 -382.114138 31.379 -1872.280406 -1884.029257 -1894.698165 -1743.129013 26467 gdb_26468 CC1(O)CN2C=CC=C12 3.47118 1.324260 1.190640 1.3097 79.80 -0.2058 0.0385 0.2443 1096.2783 0.148332 -401.952844 -401.944733 -401.943788 -401.985440 31.517 -1803.801603 -1814.710220 -1824.785504 -1681.378363 26468 gdb_26469 CC1(O)CN2C=CN=C12 3.48788 1.362560 1.225930 2.5855 74.79 -0.2192 0.0347 0.2538 1060.9629 0.136635 -418.008476 -418.000339 -417.999395 -418.041372 30.510 -1690.107013 -1700.110134 -1709.593050 -1574.249399 26469 gdb_26470 CC1(O)CN2C=NC=C12 3.56190 1.316220 1.194320 2.8703 75.15 -0.2249 0.0273 0.2522 1074.2092 0.137188 -418.008779 -418.000910 -417.999965 -418.041107 30.134 -1690.297148 -1700.468441 -1709.950730 -1574.083109 26470 gdb_26471 CC1(CC1)c2ccc[nH]2 3.49426 1.154760 1.086820 1.7606 85.82 -0.1948 0.0473 0.2421 1218.5340 0.172416 -366.042189 -366.033701 -366.032756 -366.075605 33.125 -1996.199628 -2008.649406 -2019.910683 -1861.176006 26471 gdb_26472 CC1(CC1)c2ccco2 3.51249 1.304520 1.035310 0.4815 83.04 -0.2037 0.0225 0.2262 1181.2581 0.159904 -385.913967 -385.905828 -385.904884 -385.946756 31.769 -1928.010107 -1939.790334 -1950.459242 -1799.330602 26472 gdb_26473 CC1(CC1)c2cnc[nH]2 3.56637 1.162640 1.082290 3.6959 81.28 -0.2146 0.0333 0.2479 1194.7825 0.161156 -382.101570 -382.093292 -382.092348 -382.134909 31.704 -1884.857568 -1896.549944 -1907.218852 -1756.163003 26473 gdb_26474 CC1(CC1)c2cnco2 3.58991 1.299410 1.038670 2.2537 78.58 -0.2240 0.0065 0.2305 1158.2616 0.148665 -401.974547 -401.966582 -401.965638 -402.007278 30.445 -1817.420431 -1828.420664 -1838.496576 -1695.081904 26474 gdb_26475 CC1(CC1)c2[nH]ccn2 3.54033 1.307720 1.039470 3.2795 82.50 -0.2051 0.0384 0.2435 1175.2914 0.161203 -382.106118 -382.097958 -382.097014 -382.139086 31.762 -1887.711479 -1899.477901 -1910.146809 -1758.784108 26475 gdb_26476 CC1(CC1)c2ncco2 3.57600 1.334620 1.059310 1.2123 78.72 -0.2244 0.0109 0.2354 1145.9950 0.148560 -401.976764 -401.968745 -401.967801 -402.009992 30.507 -1818.811619 -1829.777966 -1839.853878 -1696.784964 26476 gdb_26477 CC1(CN1)C1=CC=CN1 3.56022 1.257700 1.034600 1.9440 83.00 -0.1905 0.0475 0.2380 1189.1407 0.161432 -382.088182 -382.080035 -382.079090 -382.120957 31.926 -1876.456478 -1888.231057 -1898.899337 -1747.407997 26477 gdb_26478 CC1(CN1)C1=CC=CO1 3.61606 1.251770 1.055390 1.2370 79.14 -0.2087 0.0211 0.2297 1166.5557 0.148569 -401.953545 -401.945493 -401.944549 -401.986520 30.825 -1804.241487 -1815.187127 -1825.263039 -1682.056072 26478 gdb_26479 CC1(CN1)C1=CN=CN1 3.64130 1.256520 1.036620 3.9271 78.31 -0.2103 0.0341 0.2444 1165.2658 0.150211 -398.147146 -398.139199 -398.138255 -398.179848 30.512 -1764.852747 -1775.863648 -1785.939560 -1642.135832 26479 gdb_26480 CC1(CN1)C1=CN=CO1 3.68881 1.246570 1.061830 3.3215 74.61 -0.2296 0.0052 0.2347 1143.2350 0.137327 -418.013688 -418.005815 -418.004871 -418.046562 29.504 -1693.377590 -1703.546373 -1713.029289 -1577.506170 26480 gdb_26481 CC1(CN1)C1=NC=CN1 3.59901 1.302220 1.067230 2.5815 78.50 -0.2101 0.0343 0.2444 1146.7358 0.150086 -398.150763 -398.142794 -398.141850 -398.183389 30.658 -1767.122447 -1778.119543 -1788.195455 -1644.357842 26481 gdb_26482 CC1(CN1)C1=NC=CO1 3.65982 1.305740 1.079400 2.2394 74.62 -0.2361 0.0027 0.2387 1126.9639 0.137168 -418.013631 -418.005736 -418.004792 -418.046787 29.590 -1693.341822 -1703.496800 -1712.979716 -1577.647360 26482 gdb_26483 CC1(CO1)C1=CC=CN1 3.60769 1.272700 1.034300 0.9557 79.20 -0.1995 0.0352 0.2347 1167.6376 0.148422 -401.971065 -401.962922 -401.961977 -402.003923 31.366 -1815.235445 -1826.123981 -1836.199266 -1692.976611 26483 gdb_26484 CC1(CO1)C1=CC=CO1 3.65251 1.307460 1.037330 2.0098 75.63 -0.2198 0.0054 0.2251 1143.4748 0.135801 -421.836560 -421.828627 -421.827683 -421.869374 30.087 -1743.103285 -1753.235046 -1762.717962 -1627.554406 26484 gdb_26485 CC1(CO1)C1=CN=CN1 3.69180 1.268990 1.036900 2.6727 74.52 -0.2198 0.0221 0.2419 1144.2293 0.137189 -418.029388 -418.021445 -418.020500 -418.062182 29.953 -1703.229481 -1713.354339 -1722.836627 -1587.307861 26485 gdb_26486 CC1(CO1)C1=CN=CO1 3.73554 1.303460 1.040700 2.0463 71.10 -0.2420 -0.0096 0.2324 1120.2206 0.124534 -437.896348 -437.888584 -437.887640 -437.929092 28.777 -1632.016622 -1641.365251 -1650.255171 -1522.801191 26486 gdb_26487 CC1(CO1)C1=NC=CN1 3.64642 1.313100 1.068760 2.0392 74.72 -0.2190 0.0228 0.2417 1126.1200 0.137051 -418.032519 -418.024561 -418.023617 -418.065241 30.081 -1705.194212 -1715.309657 -1724.792573 -1589.227411 26487 gdb_26488 CC1(CO1)C1=NC=CO1 3.71202 1.321090 1.073950 2.2248 71.11 -0.2432 -0.0097 0.2335 1107.6716 0.124294 -437.896647 -437.888830 -437.887886 -437.929746 28.910 -1632.204247 -1641.519618 -1650.409538 -1523.211582 26488 gdb_26489 c1cc([nH]c1)C2(CC2)O 3.67522 1.225830 1.030950 0.9953 79.35 -0.1947 0.0402 0.2349 1176.4409 0.148839 -401.968597 -401.960527 -401.959583 -402.001609 31.764 -1813.686753 -1824.621097 -1834.697009 -1691.524556 26489 gdb_26490 c1cc(oc1)C2(CC2)O 3.66433 1.293530 1.040530 1.1541 76.03 -0.2084 0.0173 0.2257 1139.6731 0.136128 -421.836872 -421.829019 -421.828075 -421.869451 30.575 -1743.299068 -1753.481029 -1762.963945 -1627.602724 26490 gdb_26491 c1c([nH]cn1)C2(CC2)O 3.75059 1.217610 1.039590 2.6432 74.62 -0.2155 0.0263 0.2418 1152.3721 0.137609 -418.027370 -418.019493 -418.018549 -418.060396 30.326 -1701.963168 -1712.129441 -1721.612357 -1586.187130 26491 gdb_26492 c1c(ocn1)C2(CC2)O 3.75221 1.288070 1.043200 2.1480 71.64 -0.2285 0.0014 0.2298 1117.2036 0.124853 -437.896775 -437.889099 -437.888155 -437.929283 29.259 -1632.284568 -1641.688418 -1650.578338 -1522.921045 26492 gdb_26493 c1cnc([nH]1)C2(CC2)O 3.70105 1.297500 1.052540 2.6527 75.21 -0.2096 0.0341 0.2437 1131.4387 0.137588 -418.031837 -418.024010 -418.023066 -418.064384 30.429 -1704.766250 -1714.963899 -1724.446815 -1588.689636 26493 gdb_26494 c1coc(n1)C2(CC2)O 3.74988 1.322890 1.069850 1.7664 71.51 -0.2301 0.0039 0.2340 1103.6736 0.124643 -437.897877 -437.890100 -437.889155 -437.930788 29.426 -1632.976083 -1642.316555 -1651.205847 -1523.865446 26494 gdb_26495 CC1(CC1)c2cc[nH]c2 3.50754 1.134660 1.055860 1.9079 85.20 -0.2004 0.0488 0.2492 1234.8203 0.172388 -366.039692 -366.031225 -366.030281 -366.073018 33.225 -1994.632738 -2007.095694 -2018.357598 -1859.552640 26495 gdb_26496 CC1(CC1)c2c[nH]cn2 3.54909 1.279480 1.022380 3.2791 82.18 -0.2069 0.0357 0.2427 1187.3613 0.161115 -382.104976 -382.096812 -382.095867 -382.137706 31.867 -1886.994864 -1898.758775 -1909.427056 -1757.918145 26496 gdb_26497 CC1(CC1)c2ccoc2 3.54344 1.145350 1.047440 0.7498 80.77 -0.2189 0.0220 0.2409 1215.9020 0.159813 -385.907631 -385.899393 -385.898449 -385.940945 31.785 -1924.034210 -1935.752313 -1946.421221 -1795.684147 26497 gdb_26498 CC1(CC1)c2cocn2 3.58929 1.275360 1.022990 1.1331 77.73 -0.2273 0.0070 0.2344 1169.4803 0.148655 -401.974110 -401.966177 -401.965233 -402.006724 30.482 -1817.146210 -1828.166523 -1838.242435 -1694.734264 26498 gdb_26499 CC1(CN1)C1=CNC=C1 3.59339 1.223270 0.994030 2.4127 82.34 -0.1974 0.0492 0.2466 1212.8703 0.161204 -382.082336 -382.074088 -382.073143 -382.115308 32.290 -1872.788060 -1884.499261 -1895.167541 -1743.863199 26499 gdb_26500 CC1(CN1)C1=CNC=N1 3.63327 1.243780 1.043600 1.9573 78.11 -0.2110 0.0350 0.2460 1168.7421 0.149843 -398.145766 -398.137706 -398.136762 -398.178648 30.891 -1763.986785 -1774.926777 -1785.002689 -1641.382821 26500 gdb_26501 CC1(CN1)C1=COC=C1 3.63463 1.223270 0.994700 1.7397 77.83 -0.2159 0.0225 0.2383 1193.4550 0.148766 -401.950267 -401.942297 -401.941352 -401.983087 30.772 -1802.184513 -1813.181608 -1823.256892 -1679.901834 26501 gdb_26502 CC1(CN1)C1=COC=N1 3.67186 1.237180 1.046990 0.8431 73.60 -0.2316 0.0057 0.2372 1151.0542 0.137319 -418.014091 -418.006243 -418.005299 -418.046873 29.557 -1693.630476 -1703.814947 -1713.297863 -1577.701326 26502 gdb_26503 CC1(CO1)C1=CNC=C1 3.64058 1.232960 0.995790 3.2851 78.49 -0.2060 0.0410 0.2469 1191.2417 0.148307 -401.967253 -401.959057 -401.958113 -402.000224 31.620 -1812.843381 -1823.698659 -1833.774571 -1690.655456 26503 gdb_26504 CC1(CO1)C1=CNC=N1 3.67858 1.256240 1.043130 3.0830 74.29 -0.2202 0.0275 0.2477 1147.7559 0.136944 -418.029325 -418.021317 -418.020373 -418.062226 30.213 -1703.189948 -1713.274018 -1722.756934 -1587.335471 26504 gdb_26505 CC1(CO1)C1=COC=C1 3.68315 1.231520 0.996880 1.4255 74.03 -0.2250 0.0139 0.2389 1172.1406 0.135811 -421.834258 -421.826321 -421.825377 -421.867118 30.139 -1741.658760 -1751.788010 -1761.270926 -1626.138745 26505 gdb_26506 CC1(CO1)C1=COC=N1 3.71982 1.247820 1.047310 0.8643 69.83 -0.2424 -0.0020 0.2404 1130.3022 0.124395 -437.896818 -437.889019 -437.888075 -437.929627 28.890 -1632.311551 -1641.638218 -1650.528138 -1523.136908 26506 gdb_26507 c1c[nH]cc1C2(CC2)O 3.67670 1.179740 1.017260 3.2156 78.42 -0.2036 0.0422 0.2458 1193.3474 0.148635 -401.964914 -401.956713 -401.955768 -401.998425 32.067 -1811.375637 -1822.227778 -1832.303062 -1689.526567 26507 gdb_26508 c1c(nc[nH]1)C2(CC2)O 3.70612 1.269790 1.028220 3.5768 75.00 -0.2104 0.0319 0.2424 1145.3657 0.137406 -418.029222 -418.021334 -418.020390 -418.061748 30.672 -1703.125314 -1713.284685 -1722.767601 -1587.035522 26508 gdb_26509 c1cocc1C2(CC2)O 3.71719 1.175260 1.020810 0.7650 73.92 -0.2223 0.0161 0.2384 1174.5412 0.136204 -421.832136 -421.824233 -421.823289 -421.865213 30.540 -1740.327186 -1750.477771 -1759.960687 -1624.943341 26509 gdb_26510 c1c(nco1)C2(CC2)O 3.75167 1.265840 1.028170 1.3221 70.62 -0.2308 0.0030 0.2337 1127.8321 0.124878 -437.897507 -437.889845 -437.888901 -437.929914 29.316 -1632.743905 -1642.156540 -1651.046460 -1523.317003 26510 gdb_26511 CC1(CC1)n2cccc2 3.50403 1.187020 1.162710 2.0221 84.90 -0.1998 0.0458 0.2456 1176.9838 0.172053 -366.036381 -366.028073 -366.027129 -366.069342 32.658 -1992.555056 -2005.117786 -2016.379690 -1857.245917 26511 gdb_26512 CC1(CC1)n2ccnc2 3.57088 1.189360 1.166000 4.0113 80.18 -0.2197 0.0321 0.2518 1153.4701 0.160842 -382.095883 -382.087757 -382.086812 -382.128848 31.275 -1881.288925 -1893.076681 -1903.744962 -1752.359671 26512 gdb_26513 CC12CC1C1=CC=CN21 3.67872 1.539950 1.260470 2.0686 83.25 -0.1958 0.0246 0.2204 1027.4764 0.149314 -364.789584 -364.782300 -364.781356 -364.820952 29.416 -1838.030337 -1849.458531 -1859.534443 -1715.092539 26513 gdb_26514 CC12CC1C1=CN=CN21 3.77814 1.518220 1.246730 4.2850 78.84 -0.2129 0.0182 0.2311 1014.5812 0.138017 -380.845458 -380.838294 -380.837350 -380.876912 28.192 -1724.487603 -1735.101918 -1744.584834 -1607.981145 26514 gdb_26515 CC12CC1C1=NC=CN21 3.78022 1.557800 1.285090 3.8426 78.06 -0.2150 0.0097 0.2247 997.2635 0.137908 -380.846923 -380.839824 -380.838880 -380.878186 28.192 -1725.406904 -1736.062007 -1745.544923 -1608.780591 26515 gdb_26516 CC12CC1N1C=CC=C21 3.79882 1.481380 1.239520 1.8356 83.34 -0.1971 0.0235 0.2206 1043.7071 0.149373 -364.787425 -364.780127 -364.779183 -364.818831 29.382 -1836.675545 -1848.094954 -1858.170866 -1713.761592 26516 gdb_26517 CC12CC1N1C=CN=C21 3.82469 1.528100 1.274770 3.3663 78.21 -0.2162 0.0083 0.2246 1007.5570 0.137970 -380.844939 -380.837808 -380.836864 -380.876265 28.166 -1724.161926 -1734.796949 -1744.279865 -1607.575147 26517 gdb_26518 CC12CC1N1C=NC=C21 3.89913 1.466490 1.225900 4.0737 78.88 -0.2145 0.0167 0.2312 1029.5390 0.138046 -380.843198 -380.836030 -380.835085 -380.874659 28.169 -1723.069433 -1733.681238 -1743.163526 -1606.567367 26518 gdb_26519 OC12CC1N1C=CC=C21 3.89380 1.497770 1.248350 1.1993 76.04 -0.2040 0.0126 0.2166 990.3909 0.125977 -400.709563 -400.702724 -400.701780 -400.740491 27.936 -1651.483206 -1661.412909 -1670.302829 -1541.384242 26519 gdb_26520 OC12CC1N1C=CN=C21 3.93038 1.541830 1.280840 3.1585 71.01 -0.2217 -0.0028 0.2189 956.4467 0.114487 -416.765751 -416.759075 -416.758131 -416.796598 26.758 -1538.137511 -1547.280317 -1555.577241 -1434.365092 26520 gdb_26521 OC12CC1N1C=NC=C21 4.01536 1.480210 1.234460 3.1375 71.47 -0.2208 0.0057 0.2264 976.5249 0.114632 -416.764546 -416.757845 -416.756901 -416.795503 26.727 -1537.381362 -1546.508481 -1554.805405 -1433.677970 26521 gdb_26522 CC1=C(C)C(=N)N=CN1 2.32401 1.817890 1.032960 5.9245 84.68 -0.2017 -0.0070 0.1946 1139.2280 0.149121 -398.183221 -398.174408 -398.173464 -398.216815 32.588 -1787.490134 -1797.957612 -1808.033524 -1665.332957 26522 gdb_26523 CC1=C(C)C(=N)N=CO1 2.36239 1.829240 1.044160 3.4976 79.92 -0.2284 -0.0239 0.2045 1115.9408 0.136474 -418.053994 -418.045438 -418.044494 -418.087415 31.266 -1718.669967 -1728.410162 -1737.893078 -1603.141795 26523 gdb_26524 Cc1c([nH]ccc1=O)C 2.26429 1.804710 1.017010 6.4407 83.11 -0.2076 -0.0069 0.2007 1150.1196 0.148187 -402.023612 -402.014599 -402.013655 -402.058763 32.759 -1848.209160 -1858.551764 -1868.627676 -1727.389205 26524 gdb_26525 Cc1c(occc1=O)C 2.30452 1.814060 1.028020 3.9845 78.51 -0.2322 -0.0304 0.2018 1126.6588 0.135480 -421.889935 -421.881203 -421.880258 -421.924023 31.492 -1776.596578 -1786.226959 -1795.709247 -1661.847145 26525 gdb_26526 Cc1c([nH]cnc1=O)C 2.33556 1.821580 1.036450 7.4338 78.51 -0.2269 -0.0148 0.2121 1118.5871 0.136676 -418.081112 -418.072362 -418.071418 -418.115075 31.606 -1735.686756 -1745.305214 -1754.788130 -1620.498694 26526 gdb_26527 Cc1c(ocnc1=O)C 2.37329 1.833110 1.047570 5.2320 73.97 -0.2472 -0.0388 0.2085 1095.6268 0.123850 -437.949828 -437.941276 -437.940332 -437.983620 30.467 -1665.575803 -1674.429955 -1683.319875 -1557.018001 26527 gdb_26528 CC1=C(N)C(=N)N=CN1 2.38173 1.847460 1.048660 5.4446 82.79 -0.1828 -0.0007 0.1821 1103.5471 0.138678 -414.237217 -414.228855 -414.227910 -414.269843 32.058 -1672.768939 -1682.630243 -1692.112531 -1556.381707 26528 gdb_26529 CC1=C(N)C(=N)N=CO1 2.42278 1.855210 1.058970 3.1283 78.04 -0.2033 -0.0239 0.1794 1081.4370 0.125907 -434.106308 -434.098125 -434.097181 -434.138970 30.829 -1602.893302 -1611.978377 -1620.868297 -1493.266225 26529 gdb_26530 Cc1c(c(=O)cc[nH]1)N 2.32876 1.830390 1.033030 5.9987 81.27 -0.1871 -0.0057 0.1814 1114.0227 0.138094 -418.077719 -418.069399 -418.068455 -418.110268 32.064 -1733.557618 -1743.445905 -1752.928821 -1617.482259 26530 gdb_26531 Cc1c(c(=O)cco1)N 2.37403 1.834890 1.043170 3.5773 76.75 -0.2077 -0.0301 0.1777 1091.7101 0.125224 -437.942549 -437.934401 -437.933456 -437.975096 30.881 -1661.008165 -1670.115831 -1679.005124 -1551.669115 26531 gdb_26532 Cc1c(c(=O)nc[nH]1)N 2.39780 1.849650 1.052490 7.1098 76.68 -0.2003 -0.0136 0.1867 1082.7966 0.126403 -434.135098 -434.126913 -434.125969 -434.167678 30.964 -1620.959286 -1630.043106 -1638.933026 -1511.280753 26532 gdb_26533 Cc1c(c(=O)nco1)N 2.43783 1.857840 1.062700 4.9839 72.19 -0.2189 -0.0390 0.1799 1061.0402 0.113432 -454.002010 -453.993938 -453.992994 -454.034670 29.937 -1549.716307 -1557.982483 -1566.279407 -1446.825538 26533 gdb_26534 Cc1c(=O)cc[nH]c1N 2.28106 1.844000 1.028100 6.7339 79.79 -0.2025 -0.0028 0.1997 1114.6700 0.137711 -418.074966 -418.066455 -418.065511 -418.107767 32.423 -1731.830086 -1741.598519 -1751.081435 -1615.912859 26534 gdb_26535 Cc1c([nH]cnc1=O)N 2.34279 1.867870 1.047780 8.0594 75.30 -0.2155 -0.0125 0.2030 1082.7958 0.125959 -434.132727 -434.124306 -434.123362 -434.165815 31.319 -1619.471462 -1628.407190 -1637.297110 -1510.111704 26535 gdb_26536 Cc1c(=O)ccoc1N 2.32425 1.860570 1.040900 5.0966 75.51 -0.2170 -0.0193 0.1977 1089.5905 0.124966 -437.944917 -437.936641 -437.935697 -437.977579 31.256 -1662.494107 -1671.521451 -1680.411371 -1553.227220 26536 gdb_26537 CC1=C(N)OC=NC1=N 2.37392 1.877080 1.056170 4.6689 76.95 -0.2062 -0.0202 0.1860 1079.9184 0.125617 -434.106890 -434.098493 -434.097548 -434.140404 31.071 -1603.258512 -1612.209300 -1621.098593 -1494.166072 26537 gdb_26538 Cc1c(ocnc1=O)N 2.38087 1.886530 1.060250 6.5127 71.07 -0.2274 -0.0295 0.1979 1058.6771 0.113122 -454.005130 -453.996897 -453.995953 -454.038057 30.320 -1551.674135 -1559.839282 -1568.136206 -1448.950911 26538 gdb_26539 CC1=C([O-])C(=[NH2+])C=CO1 2.42747 1.831020 1.050570 4.3751 83.20 -0.1750 -0.0432 0.1318 1088.0668 0.124179 -437.928447 -437.920071 -437.919127 -437.961375 31.341 -1652.159033 -1661.123627 -1670.013547 -1543.059064 26539 gdb_26540 CC1=C(O)C(=N)N=CN1 2.41013 1.867930 1.059300 4.9812 78.43 -0.1971 -0.0118 0.1854 1078.6425 0.126443 -434.122455 -434.114463 -434.113519 -434.154877 30.337 -1613.025690 -1622.230619 -1631.120539 -1503.248010 26540 gdb_26541 Cc1c(c(=O)cc[nH]1)O 2.36437 1.845270 1.043170 5.8766 76.98 -0.2024 -0.0175 0.1849 1089.5774 0.125898 -437.962572 -437.954596 -437.953652 -437.995090 30.310 -1673.572778 -1682.788375 -1691.678295 -1564.215530 26541 gdb_26542 Cc1c(c(=O)cco1)O 2.40900 1.849130 1.052990 3.3332 72.74 -0.2256 -0.0414 0.1842 1067.7797 0.113032 -457.825402 -457.817624 -457.816680 -457.857736 29.197 -1599.768307 -1608.219598 -1616.516522 -1497.033161 26542 gdb_26543 Cc1c(c(=O)nc[nH]1)O 2.43084 1.865990 1.062660 6.5853 72.28 -0.2180 -0.0259 0.1921 1058.7109 0.114310 -454.018966 -454.011160 -454.010216 -454.051371 29.167 -1560.356349 -1568.789443 -1577.086367 -1457.305566 26543 gdb_26544 Cc1c(=O)cc[nH]c1O 2.29257 1.856090 1.032350 5.4010 74.94 -0.2097 -0.0068 0.2029 1091.7435 0.125150 -437.956714 -437.948396 -437.947452 -437.989554 31.287 -1669.896830 -1678.897819 -1687.787739 -1560.741640 26544 gdb_26545 CC1=C(O)NC=NC1=N 2.34342 1.862790 1.047040 6.1135 77.06 -0.2049 -0.0120 0.1929 1083.6454 0.125231 -434.108634 -434.100068 -434.099124 -434.141829 31.513 -1604.352888 -1613.197627 -1622.087547 -1495.060273 26545 gdb_26546 Cc1c([nH]cnc1=O)O 2.35296 1.869690 1.050520 7.6504 71.21 -0.2292 -0.0208 0.2084 1062.9925 0.112873 -454.006477 -453.998058 -453.997114 -454.039579 30.576 -1552.519389 -1560.567820 -1568.864744 -1449.905980 26546 gdb_26547 CC1=C(O)OC=CC1=N 2.33152 1.861210 1.041570 4.1289 76.67 -0.2079 -0.0175 0.1904 1089.6838 0.124868 -437.923157 -437.914921 -437.913977 -437.955862 30.960 -1648.839511 -1657.891956 -1666.781876 -1539.599607 26547 gdb_26548 Cc1c(=O)ccoc1O 2.33852 1.864910 1.044150 4.9190 71.01 -0.2311 -0.0284 0.2027 1069.4066 0.112398 -457.822260 -457.814041 -457.813097 -457.855538 30.057 -1597.796674 -1605.971234 -1614.268158 -1495.653896 26548 gdb_26549 CC1=C(O)OC=NC1=N 2.38606 1.885040 1.059910 4.3899 72.33 -0.2196 -0.0290 0.1906 1058.9201 0.113194 -453.984751 -453.976625 -453.975681 -454.017488 29.937 -1538.886129 -1547.118419 -1555.415343 -1436.043679 26549 gdb_26550 Cc1c(=O)ncoc1O 2.39272 1.892110 1.063470 5.7339 66.68 -0.2439 -0.0397 0.2042 1038.6614 0.100655 -473.881708 -473.873652 -473.872708 -473.914706 29.036 -1486.496657 -1493.884321 -1501.588249 -1390.555551 26550 gdb_26551 NC1=C(N)C(=N)N=CO1 2.42342 1.903260 1.071190 3.6187 74.53 -0.1936 -0.0226 0.1710 1046.3845 0.115376 -450.157079 -450.149127 -450.148183 -450.189320 30.245 -1486.148390 -1494.489240 -1502.786164 -1382.634505 26551 gdb_26552 c1c[nH]c(c(c1=O)N)N 2.32782 1.874190 1.043820 6.0894 77.23 -0.1889 -0.0040 0.1849 1079.7194 0.127576 -434.126738 -434.118674 -434.117730 -434.158794 31.485 -1615.713311 -1624.873060 -1633.762980 -1505.705963 26552 gdb_26553 c1coc(c(c1=O)N)N 2.37535 1.884910 1.055580 4.1952 73.27 -0.1990 -0.0226 0.1764 1056.0531 0.114784 -453.994948 -453.987100 -453.986156 -454.026949 30.272 -1545.284838 -1553.691576 -1561.988500 -1441.980541 26553 gdb_26554 c1[nH]c(c(c(=O)n1)N)N 2.39240 1.897180 1.064210 7.2542 72.79 -0.1996 -0.0134 0.1863 1048.0619 0.115850 -450.184118 -450.176177 -450.175233 -450.216228 30.384 -1503.115606 -1511.463358 -1519.760282 -1399.519518 26554 gdb_26555 c1nc(=O)c(c(o1)N)N 2.43282 1.910700 1.075510 5.5127 68.77 -0.2098 -0.0327 0.1771 1025.4644 0.102971 -470.054512 -470.046730 -470.045786 -470.086630 29.332 -1434.057613 -1441.616586 -1449.320514 -1337.204109 26555 gdb_26556 NC1=C(O)C(=N)C=CN1 2.35883 1.883540 1.050510 4.4022 79.61 -0.1771 -0.0025 0.1746 1076.0942 0.127211 -434.111341 -434.103434 -434.102490 -434.143273 31.183 -1606.051555 -1615.309822 -1624.199742 -1495.966396 26556 gdb_26557 NC1=C(O)C(=N)C=CO1 2.40798 1.894170 1.061660 2.9831 75.78 -0.1874 -0.0195 0.1678 1052.5693 0.114451 -453.978023 -453.970312 -453.969368 -454.009872 30.161 -1534.664248 -1543.156955 -1551.453879 -1431.264570 26557 gdb_26558 NC1=C(O)C(=N)N=CN1 2.42359 1.901870 1.068760 4.9478 75.02 -0.1887 -0.0106 0.1781 1045.4889 0.115727 -450.169777 -450.162018 -450.161074 -450.201696 30.032 -1494.116499 -1502.578458 -1510.875382 -1390.400557 26558 gdb_26559 NC1=C(O)C(=N)N=CO1 2.46670 1.915430 1.079690 3.3386 71.32 -0.1974 -0.0293 0.1680 1022.8277 0.102853 -470.038456 -470.030841 -470.029897 -470.070343 29.169 -1423.982328 -1431.646096 -1439.350024 -1326.983870 26559 gdb_26560 c1c[nH]c(c(c1=O)O)N 2.37773 1.880100 1.052820 5.7398 73.54 -0.1955 -0.0133 0.1822 1055.9721 0.115173 -454.010701 -454.002974 -454.002029 -454.042563 30.049 -1555.169987 -1563.652654 -1571.948951 -1451.778467 26560 gdb_26561 c1coc(c(c1=O)O)N 2.42255 1.894060 1.064150 4.1564 69.97 -0.2032 -0.0306 0.1727 1032.4559 0.102191 -473.876082 -473.868507 -473.867562 -473.907869 29.223 -1482.966292 -1490.655787 -1498.359088 -1386.265272 26561 gdb_26562 c1[nH]c(c(c(=O)n1)O)N 2.44231 1.904250 1.072630 6.8010 69.09 -0.2066 -0.0216 0.1849 1024.8999 0.103516 -470.067082 -470.059494 -470.058549 -470.098939 28.981 -1441.945401 -1449.626111 -1457.329412 -1344.928117 26562 gdb_26563 c1nc(=O)c(c(o1)N)O 2.48164 1.919780 1.083540 5.2660 65.55 -0.2136 -0.0406 0.1730 1002.4009 0.090435 -489.934795 -489.927305 -489.926361 -489.966639 28.306 -1371.205056 -1378.058710 -1385.169642 -1280.917179 26563 gdb_26564 c1c[nH]c(c(c1=O)N)O 2.32477 1.890970 1.048400 4.2721 70.93 -0.2130 -0.0087 0.2043 1057.5659 0.115030 -454.009337 -454.001319 -454.000375 -454.042535 29.937 -1554.314065 -1562.614127 -1570.911051 -1451.760897 26564 gdb_26565 NC1=C(O)NC=NC1=N 2.38432 1.905820 1.064980 3.9143 72.47 -0.2013 -0.0130 0.1882 1046.6416 0.115809 -450.167540 -450.159616 -450.158672 -450.200033 29.809 -1492.712762 -1501.071181 -1509.368105 -1389.357009 26565 gdb_26566 c1[nH]c(c(c(=O)n1)N)O 2.39201 1.911440 1.068310 5.3800 66.55 -0.2282 -0.0206 0.2076 1026.3445 0.103397 -470.065687 -470.057849 -470.056905 -470.098708 28.784 -1441.070026 -1448.593859 -1456.297787 -1344.783162 26566 gdb_26567 NC1=C(O)OC=CC1=N 2.39339 1.878510 1.053890 3.7019 75.17 -0.1815 -0.0164 0.1651 1057.2691 0.113891 -453.971474 -453.963392 -453.962448 -454.003799 30.892 -1530.554692 -1538.814593 -1547.111517 -1427.453708 26567 gdb_26568 c1coc(c(c1=O)N)O 2.40522 1.879860 1.056640 4.6165 69.57 -0.1967 -0.0283 0.1684 1036.9589 0.101688 -473.870283 -473.862435 -473.861491 -473.902340 29.843 -1479.327367 -1486.845552 -1494.549480 -1382.795775 26568 gdb_26569 NC1=C(O)OC=NC1=N 2.45185 1.901960 1.072610 4.0095 70.84 -0.1914 -0.0270 0.1644 1026.6350 0.102137 -470.032549 -470.024506 -470.023562 -470.065108 29.910 -1420.275633 -1427.670826 -1435.374754 -1323.698860 26569 gdb_26570 c1nc(=O)c(c(o1)O)N 2.46411 1.907170 1.076650 5.5125 65.31 -0.2071 -0.0392 0.1679 1006.1896 0.089867 -489.929221 -489.921456 -489.920512 -489.961373 28.874 -1367.707321 -1374.388410 -1381.499342 -1277.612717 26570 gdb_26571 OC1=C(O)C(=N)C=CN1 2.37142 1.900880 1.055120 3.8069 74.46 -0.1801 -0.0041 0.1760 1052.3469 0.114486 -453.991477 -453.983741 -453.982797 -454.023254 30.446 -1543.106754 -1551.583773 -1559.880697 -1439.661896 26571 gdb_26572 c1c[nH]c(c(c1=O)O)O 2.38952 1.895310 1.056960 4.8433 68.59 -0.2008 -0.0149 0.1860 1032.7873 0.102571 -473.890771 -473.883284 -473.882339 -473.922416 29.139 -1492.183772 -1499.928488 -1507.631788 -1395.393646 26572 gdb_26573 c1coc(c(c1=O)O)O 2.40837 1.882440 1.056580 6.1419 64.62 -0.2159 -0.0310 0.1848 1021.4296 0.088752 -493.738273 -493.730385 -493.729441 -493.770675 29.058 -1408.760843 -1415.365375 -1422.476307 -1319.183305 26573 gdb_26574 CC1=C(C)C(=N)OC=C1 2.29500 1.810970 1.024950 3.1221 85.13 -0.2032 -0.0376 0.1657 1148.1347 0.147384 -401.996841 -401.987927 -401.986983 -402.031554 32.561 -1831.410117 -1841.814844 -1851.890756 -1710.315313 26574 gdb_26575 CC1=C(C)C(=N)OC=N1 2.35507 1.829810 1.042870 1.2482 80.68 -0.2267 -0.0436 0.1831 1117.5635 0.136056 -418.058035 -418.049427 -418.048483 -418.091601 31.408 -1721.205731 -1730.913295 -1740.396211 -1605.768548 26575 gdb_26576 Cc1cc[nH]c(=O)c1C 2.27442 1.809700 1.020500 3.8103 83.39 -0.2051 -0.0301 0.1750 1147.4458 0.148297 -402.037960 -402.029143 -402.028199 -402.072586 32.340 -1857.212659 -1867.678255 -1877.754167 -1736.063262 26576 gdb_26577 Cc1c(nc[nH]c1=O)C 2.33231 1.834470 1.040020 1.9622 78.62 -0.2290 -0.0396 0.1895 1114.5937 0.136778 -418.095916 -418.087283 -418.086339 -418.129892 31.160 -1744.976400 -1754.668276 -1764.151192 -1629.796495 26577 gdb_26578 Cc1ccoc(=O)c1C 2.30532 1.819850 1.029950 4.5898 79.27 -0.2242 -0.0498 0.1744 1126.0257 0.135142 -421.901680 -421.892956 -421.892012 -421.935783 31.553 -1783.966671 -1793.602072 -1803.084988 -1669.226651 26578 gdb_26579 Cc1c(ncoc1=O)C 2.36351 1.837990 1.047200 2.8300 74.90 -0.2501 -0.0553 0.1948 1096.7171 0.123694 -437.961849 -437.953266 -437.952322 -437.995854 30.489 -1673.119089 -1681.953788 -1690.843708 -1564.694947 26579 gdb_26580 CC1=C(N)C(=N)OC=C1 2.36225 1.836110 1.040720 2.4752 83.33 -0.1826 -0.0242 0.1584 1112.3478 0.137086 -418.052405 -418.044070 -418.043126 -418.085091 32.139 -1717.672856 -1727.551730 -1737.034646 -1601.683465 26580 gdb_26581 CC1=C(N)C(=N)OC=N1 2.42287 1.859730 1.060010 1.1056 78.96 -0.1986 -0.0347 0.1639 1080.6732 0.125359 -434.112073 -434.103833 -434.102889 -434.144865 31.123 -1606.510891 -1615.560199 -1624.450119 -1496.965390 26581 gdb_26582 Cc1cc[nH]c(=O)c1N 2.33760 1.833460 1.035140 3.0288 81.50 -0.1833 -0.0151 0.1682 1112.9073 0.138216 -418.092948 -418.084755 -418.083811 -418.125339 31.857 -1743.113953 -1753.081933 -1762.564849 -1626.939447 26582 gdb_26583 Cc1c(c(=O)[nH]cn1)N 2.40286 1.854150 1.054450 1.3439 77.22 -0.1996 -0.0251 0.1744 1080.7900 0.126510 -434.149561 -434.141487 -434.140543 -434.182002 30.752 -1630.034949 -1639.188422 -1648.078342 -1520.269192 26583 gdb_26584 Cc1ccoc(=O)c1N 2.37439 1.842660 1.045210 4.1758 77.54 -0.1984 -0.0365 0.1620 1091.3031 0.124977 -437.955961 -437.947804 -437.946860 -437.988495 31.069 -1669.424316 -1678.526334 -1687.416254 -1560.077108 26584 gdb_26585 Cc1c(c(=O)ocn1)N 2.43461 1.866440 1.064460 2.8314 73.23 -0.2145 -0.0475 0.1670 1059.8718 0.113189 -454.014673 -454.006594 -454.005650 -454.047325 30.101 -1557.662453 -1565.924237 -1574.221161 -1454.766665 26585 gdb_26586 Cc1c(cc[nH]c1=O)N 2.29379 1.848550 1.030900 4.7604 80.45 -0.1957 -0.0134 0.1823 1111.9022 0.138016 -418.093739 -418.085449 -418.084505 -418.126193 32.183 -1743.610313 -1753.517425 -1763.000341 -1627.475339 26586 gdb_26587 CC1=C(N)C=COC1=N 2.31556 1.849610 1.035630 4.4294 82.36 -0.1881 -0.0219 0.1663 1112.1530 0.136858 -418.052091 -418.043597 -418.042652 -418.085166 32.432 -1717.475818 -1727.254918 -1736.737207 -1601.730528 26587 gdb_26588 Cc1c(ccoc1=O)N 2.32147 1.862550 1.040650 6.0093 76.49 -0.2100 -0.0301 0.1800 1090.2328 0.124782 -437.959584 -437.951303 -437.950358 -437.992212 31.461 -1671.697781 -1680.721988 -1689.611281 -1562.409559 26588 gdb_26589 Cc1c(nc[nH]c1=O)N 2.35637 1.876240 1.051910 3.0883 76.06 -0.2088 -0.0227 0.1861 1078.4393 0.126646 -434.157167 -434.149038 -434.148094 -434.189606 30.904 -1634.807782 -1643.926743 -1652.816663 -1525.040770 26589 gdb_26590 CC1=C(N)N=COC1=N 2.37252 1.880890 1.056630 2.8206 77.99 -0.2005 -0.0323 0.1681 1079.1647 0.125404 -434.117716 -434.109342 -434.108398 -434.150916 31.292 -1610.051925 -1619.017146 -1627.907066 -1500.762447 26590 gdb_26591 Cc1c(ncoc1=O)N 2.37504 1.894670 1.061190 4.5953 72.14 -0.2222 -0.0394 0.1828 1057.8213 0.113231 -454.025040 -454.016812 -454.015868 -454.057763 30.429 -1564.167839 -1572.336124 -1580.633048 -1461.316604 26591 gdb_26592 CC1=C(O)C(=N)NC=N1 2.40902 1.866500 1.058540 3.5204 78.50 -0.2006 -0.0213 0.1793 1079.8970 0.126250 -434.124199 -434.116224 -434.115280 -434.156748 30.366 -1614.120065 -1623.335663 -1632.225583 -1504.422080 26592 gdb_26593 CC1=C(O)C(=N)OC=C1 2.38075 1.850640 1.048000 2.4322 78.73 -0.1992 -0.0311 0.1681 1090.6086 0.124918 -437.934794 -437.926761 -437.925816 -437.967488 30.468 -1656.141833 -1665.321662 -1674.210955 -1546.895026 26593 gdb_26594 CC1=C(O)C(=N)OC=N1 2.44513 1.872040 1.067270 1.3010 74.45 -0.2170 -0.0424 0.1746 1059.2908 0.113292 -453.992774 -453.984909 -453.983964 -454.025246 29.460 -1543.920634 -1552.316704 -1560.613000 -1440.911894 26594 gdb_26595 Cc1ccoc(=O)c1O 2.39766 1.852410 1.051840 3.5509 72.86 -0.2172 -0.0447 0.1725 1070.4297 0.112775 -457.836706 -457.828787 -457.827843 -457.869582 29.432 -1606.861669 -1615.224481 -1623.521405 -1504.466633 26595 gdb_26596 Cc1c(c(=O)ocn1)O 2.46019 1.874860 1.071040 1.6601 68.69 -0.2356 -0.0564 0.1792 1039.3174 0.101063 -473.893790 -473.886032 -473.885088 -473.926334 28.483 -1494.078221 -1501.652882 -1509.356810 -1397.852226 26596 gdb_26597 CC1=C([O-])C=CNC1=[NH2+] 2.28106 1.844000 1.028100 6.7339 79.79 -0.2025 -0.0028 0.1997 1114.6699 0.137711 -418.074966 -418.066455 -418.065511 -418.107767 32.423 -1731.830086 -1741.598519 -1751.081435 -1615.912859 26597 gdb_26598 Cc1c(cc[nH]c1=O)O 2.29972 1.854880 1.033230 5.1848 76.20 -0.2055 -0.0214 0.1841 1091.8891 0.125324 -437.969536 -437.961228 -437.960283 -438.003073 31.000 -1677.942751 -1686.950015 -1695.839307 -1569.224934 26598 gdb_26599 CC1=C(O)C=COC1=N 2.31892 1.858530 1.038220 4.5318 77.97 -0.2001 -0.0306 0.1695 1091.6556 0.124412 -437.927904 -437.919632 -437.918688 -437.960653 31.222 -1651.818296 -1660.848151 -1669.738071 -1542.606002 26599 gdb_26600 CC1=C(O)N=CNC1=N 2.35647 1.877030 1.051510 3.9227 77.45 -0.2009 -0.0261 0.1748 1079.3166 0.126514 -434.126891 -434.118883 -434.117939 -434.159360 30.477 -1615.809320 -1625.004209 -1633.894129 -1506.061133 26600 gdb_26601 Cc1c(=O)[nH]cnc1O 2.36784 1.882500 1.055520 3.5065 71.71 -0.2239 -0.0335 0.1904 1058.0838 0.114436 -454.036553 -454.028596 -454.027652 -454.069895 29.224 -1571.392350 -1579.730690 -1588.027614 -1468.929543 26601 gdb_26602 CC1=C(O)N=COC1=N 2.38112 1.889970 1.060500 2.7283 73.49 -0.2168 -0.0435 0.1733 1058.3224 0.113438 -453.996923 -453.988990 -453.988046 -454.029466 29.592 -1546.524168 -1554.877568 -1563.174492 -1443.559982 26602 gdb_26603 Cc1c(ncoc1=O)O 2.38356 1.901910 1.064760 3.5126 67.87 -0.2406 -0.0526 0.1879 1037.8300 0.101208 -473.902702 -473.894832 -473.893888 -473.935624 28.566 -1499.670581 -1507.174962 -1514.878890 -1403.681785 26603 gdb_26604 NC1=C(N)C(=N)OC=C1 2.36682 1.877410 1.051000 3.3647 80.20 -0.1765 -0.0184 0.1580 1077.6585 0.126805 -434.103898 -434.095901 -434.094957 -434.135965 31.442 -1601.381005 -1610.582797 -1619.472717 -1491.380560 26604 gdb_26605 NC1=C(N)C(=N)OC=N1 2.42962 1.904650 1.071580 1.6980 76.21 -0.1862 -0.0297 0.1565 1045.6290 0.115276 -450.167610 -450.159756 -450.158812 -450.199650 30.337 -1492.756687 -1501.159033 -1509.455957 -1389.116673 26605 gdb_26606 c1c[nH]c(=O)c(c1N)N 2.34433 1.874680 1.045600 3.8793 78.08 -0.1806 -0.0090 0.1716 1077.9323 0.127937 -434.145263 -434.137405 -434.136461 -434.177121 31.146 -1627.337915 -1636.626931 -1645.516851 -1517.206320 26606 gdb_26607 c1[nH]c(=O)c(c(n1)N)N 2.41165 1.898760 1.066200 2.1748 74.07 -0.1906 -0.0194 0.1712 1045.4214 0.116480 -450.206812 -450.199126 -450.198182 -450.238631 29.899 -1517.356295 -1525.864062 -1534.160986 -1413.577602 26607 gdb_26608 c1coc(=O)c(c1N)N 2.37394 1.887080 1.055690 4.9799 74.12 -0.1953 -0.0286 0.1667 1056.4725 0.114716 -454.009750 -454.001923 -454.000979 -454.041732 30.345 -1554.573226 -1562.993142 -1571.290066 -1451.257007 26608 gdb_26609 c1nc(c(c(=O)o1)N)N 2.43054 1.915800 1.075750 3.5387 69.97 -0.2060 -0.0394 0.1666 1025.0768 0.103123 -470.073185 -470.065448 -470.064504 -470.105233 29.305 -1445.775088 -1453.362300 -1461.066228 -1348.877659 26609 gdb_26610 NC1=C(O)C(=N)NC=N1 2.42851 1.911280 1.070430 3.0334 76.06 -0.1785 -0.0134 0.1652 1043.5485 0.115715 -450.179028 -450.171380 -450.170436 -450.210715 30.329 -1499.921585 -1508.453197 -1516.750121 -1396.060060 26610 gdb_26611 NC1=C(O)C(=N)OC=C1 2.39398 1.895430 1.058950 3.2815 76.24 -0.1816 -0.0206 0.1610 1054.4534 0.114235 -453.985828 -453.978106 -453.977162 -454.017635 30.478 -1539.561956 -1548.047760 -1556.344684 -1436.135923 26611 gdb_26612 NC1=C(O)C(=N)OC=N1 2.46102 1.919050 1.079050 1.8163 72.37 -0.1910 -0.0322 0.1588 1023.0539 0.102664 -470.047873 -470.040281 -470.039337 -470.079640 29.492 -1429.891581 -1437.569781 -1445.273709 -1332.817821 26612 gdb_26613 c1coc(=O)c(c1N)O 2.40846 1.901420 1.063350 4.8227 70.27 -0.1986 -0.0307 0.1679 1033.5500 0.102132 -473.890119 -473.882538 -473.881594 -473.921852 29.507 -1491.774636 -1499.460366 -1507.164294 -1395.039731 26613 gdb_26614 c1nc(c(c(=O)o1)O)N 2.47034 1.926990 1.083040 3.3296 66.38 -0.2082 -0.0413 0.1669 1002.5467 0.090451 -489.952097 -489.944581 -489.943637 -489.983862 28.616 -1382.062217 -1388.899555 -1396.010487 -1291.724766 26614 gdb_26615 NC1=C([O-])C=CNC1=[NH2+] 2.32782 1.874190 1.043820 6.0894 77.23 -0.1889 -0.0040 0.1849 1079.7223 0.127576 -434.126738 -434.118674 -434.117730 -434.158794 31.485 -1615.713311 -1624.873060 -1633.762980 -1505.705963 26615 gdb_26616 c1c[nH]c(=O)c(c1O)N 2.36461 1.873580 1.046510 4.4725 74.64 -0.1778 -0.0097 0.1681 1058.4512 0.114769 -454.020336 -454.012493 -454.011549 -454.052194 30.817 -1561.216037 -1569.625912 -1577.922836 -1457.822006 26616 gdb_26617 NC1=C(O)C=COC1=N 2.38607 1.878090 1.052110 3.8018 76.64 -0.1755 -0.0195 0.1561 1057.8431 0.113606 -453.978712 -453.970713 -453.969769 -454.010798 31.144 -1535.096602 -1543.408586 -1551.705510 -1431.845644 26617 gdb_26618 c1coc(=O)c(c1O)N 2.39683 1.886660 1.056900 5.1213 70.90 -0.1917 -0.0306 0.1611 1036.7897 0.101639 -473.883478 -473.875721 -473.874776 -473.915382 29.929 -1487.607348 -1495.182637 -1502.885938 -1390.979748 26618 gdb_26619 c1[nH]c(=O)c(c(n1)O)N 2.43782 1.899850 1.069000 2.8113 70.64 -0.1907 -0.0227 0.1680 1024.9366 0.103817 -470.085810 -470.078339 -470.077395 -470.117447 29.080 -1453.697390 -1461.451518 -1469.155446 -1356.542054 26619 gdb_26620 NC1=C(O)N=COC1=N 2.45371 1.907810 1.074580 2.0591 72.62 -0.1883 -0.0333 0.1550 1024.8171 0.102596 -470.046145 -470.038528 -470.037583 -470.077947 29.541 -1428.807245 -1436.469757 -1444.173058 -1331.755448 26620 gdb_26621 c1nc(c(c(=O)o1)N)O 2.46167 1.917440 1.079180 3.2555 66.89 -0.2048 -0.0440 0.1608 1004.1811 0.090516 -489.950456 -489.943008 -489.942064 -489.982190 28.403 -1381.032475 -1387.912484 -1395.023416 -1290.675571 26621 gdb_26622 OC1=C(O)C(=N)OC=C1 2.40490 1.891070 1.058630 4.1381 71.78 -0.1915 -0.0287 0.1627 1036.8390 0.101462 -473.856018 -473.848416 -473.847472 -473.887838 29.428 -1470.375951 -1478.048504 -1485.752432 -1373.695640 26622 gdb_26623 OC1=C(O)C(=N)OC=N1 2.47898 1.915650 1.080600 2.9327 67.78 -0.2052 -0.0429 0.1623 1004.4692 0.090383 -489.922149 -489.914890 -489.913946 -489.953741 27.913 -1363.269578 -1370.268185 -1377.379117 -1272.823568 26623 gdb_26624 c1nc(c(c(=O)o1)O)O 2.48947 1.923140 1.084980 2.9557 62.09 -0.2244 -0.0542 0.1702 984.2331 0.078332 -509.825143 -509.818054 -509.817109 -509.856670 26.784 -1314.668378 -1320.885110 -1327.402418 -1230.919144 26624 gdb_26625 Cc1c([nH]cc1C#C)C 3.22730 1.248580 0.910440 2.8164 90.13 -0.1956 0.0192 0.2148 1269.5695 0.146294 -364.836788 -364.827118 -364.826174 -364.871793 35.133 -1867.651272 -1877.582229 -1887.658141 -1746.995724 26625 gdb_26626 Cc1c([nH]cc1C#N)C 3.22150 1.254980 0.913380 6.4589 83.61 -0.2203 -0.0024 0.2178 1241.2329 0.136460 -380.945594 -380.936386 -380.935442 -380.980582 32.618 -1787.323845 -1796.655531 -1806.138447 -1673.035003 26626 gdb_26627 Cc1c(occ1C#C)C 3.27602 1.251750 0.915970 1.0018 85.24 -0.2118 -0.0021 0.2098 1249.4700 0.133961 -384.705827 -384.696553 -384.695609 -384.740045 33.612 -1797.743004 -1807.033902 -1816.516818 -1683.331171 26627 gdb_26628 Cc1c(occ1C#N)C 3.26838 1.257760 0.918600 4.4549 79.05 -0.2367 -0.0252 0.2115 1221.8377 0.123910 -400.812213 -400.803351 -400.802407 -400.846249 31.296 -1715.897005 -1724.557257 -1733.447177 -1607.748339 26628 gdb_26629 Cc1c(c(c[nH]1)C#C)N 3.31219 1.262080 0.920880 2.4259 87.23 -0.1820 0.0192 0.2011 1237.6052 0.135670 -380.881897 -380.872532 -380.871588 -380.915607 34.879 -1747.353404 -1756.586571 -1766.069487 -1632.262606 26629 gdb_26630 Cc1c(c(c[nH]1)C#N)N 3.30984 1.268430 0.923890 5.9650 80.70 -0.1984 -0.0014 0.1970 1209.3780 0.125753 -396.990511 -396.981594 -396.980649 -397.024068 32.431 -1666.905495 -1675.530606 -1684.419899 -1558.096062 26630 gdb_26631 Cc1c(c(co1)C#C)N 3.38581 1.261700 0.925680 1.4924 82.46 -0.1942 -0.0027 0.1915 1218.4296 0.123123 -400.750533 -400.741420 -400.740476 -400.784314 33.425 -1677.192250 -1685.694997 -1694.584917 -1568.883569 26631 gdb_26632 Cc1c(c(co1)C#N)N 3.38265 1.266950 0.928090 4.1997 76.28 -0.2113 -0.0250 0.1863 1191.2613 0.112947 -416.856690 -416.847928 -416.846984 -416.890510 31.208 -1595.202552 -1603.036374 -1611.333298 -1493.295717 26632 gdb_26633 Cc1c(c[nH]c1N)C#C 3.24883 1.255780 0.915230 2.2071 85.54 -0.1971 0.0204 0.2174 1237.3172 0.135392 -380.882163 -380.872564 -380.871620 -380.917761 34.728 -1747.520321 -1756.606651 -1766.089568 -1633.614260 26633 gdb_26634 Cc1c(c[nH]c1N)C#N 3.24334 1.262450 0.918320 5.9079 79.16 -0.2223 -0.0014 0.2209 1208.9619 0.125507 -396.991012 -396.981885 -396.980941 -397.026410 32.244 -1667.219877 -1675.713211 -1684.603131 -1559.565688 26634 gdb_26635 Cc1c(coc1N)C#C 3.29724 1.260850 0.921780 1.1924 81.15 -0.2134 -0.0026 0.2108 1217.3048 0.122861 -400.751870 -400.742633 -400.741688 -400.786807 33.334 -1678.031230 -1686.456165 -1695.345458 -1570.447949 26635 gdb_26636 Cc1c(coc1N)C#N 3.28553 1.275500 0.925180 5.2297 75.77 -0.2084 -0.0207 0.1877 1186.0730 0.112973 -416.858208 -416.849512 -416.848568 -416.891765 31.207 -1596.155110 -1604.030348 -1612.327272 -1494.083241 26636 gdb_26637 Cc1c(c(c[nH]1)C#C)O 3.36578 1.271470 0.928200 2.1213 83.47 -0.1908 0.0125 0.2033 1214.0264 0.123192 -400.761391 -400.752287 -400.751343 -400.794945 33.841 -1684.005743 -1692.514137 -1701.404057 -1575.554617 26637 gdb_26638 Cc1c(c(c[nH]1)C#N)O 3.36013 1.274870 0.929580 5.4555 76.89 -0.2096 -0.0085 0.2011 1187.9393 0.113276 -416.868737 -416.860072 -416.859128 -416.902135 31.367 -1602.762152 -1610.656843 -1618.953767 -1500.590510 26638 gdb_26639 Cc1c(c[nH]c1O)C#C 3.25944 1.266140 0.917100 1.9186 81.42 -0.1858 0.0180 0.2038 1211.1579 0.122702 -400.759747 -400.750388 -400.749444 -400.794042 34.169 -1682.974118 -1691.322498 -1700.212418 -1574.987977 26639 gdb_26640 Cc1c(c[nH]c1O)C#N 3.25444 1.272840 0.920210 5.5947 75.23 -0.2080 -0.0042 0.2039 1182.9867 0.112859 -416.868259 -416.859384 -416.858440 -416.902419 31.622 -1602.462203 -1610.225117 -1618.522041 -1500.768722 26640 gdb_26641 C#Cc1coc(c1N)N 3.41329 1.269380 0.930870 1.3949 78.47 -0.1931 -0.0014 0.1917 1187.0586 0.112646 -416.797700 -416.789063 -416.788119 -416.830526 32.874 -1558.185796 -1566.098057 -1574.394981 -1455.655218 26641 gdb_26642 c1c(c(c(o1)N)N)C#N 3.40736 1.274950 0.933410 4.8811 72.40 -0.2111 -0.0240 0.1871 1159.7741 0.102517 -432.904148 -432.895922 -432.894977 -432.936783 30.617 -1476.378702 -1483.659689 -1491.362990 -1380.105644 26642 gdb_26643 C#Cc1c[nH]c(c1O)N 3.40107 1.275880 0.932400 1.0607 78.72 -0.1935 0.0141 0.2076 1182.7378 0.112546 -416.805784 -416.796906 -416.795962 -416.838993 33.297 -1563.258578 -1571.019610 -1579.316534 -1460.968336 26643 gdb_26644 c1c(c(c([nH]1)N)O)C#N 3.39392 1.280080 0.934120 4.6822 72.30 -0.2126 -0.0070 0.2056 1156.4645 0.102574 -432.913234 -432.904779 -432.903834 -432.946329 30.846 -1482.080249 -1489.217536 -1496.920837 -1386.095845 26644 gdb_26645 C#Cc1c[nH]c(c1N)O 3.30610 1.278150 0.926280 0.6995 77.71 -0.1857 0.0149 0.2006 1182.0295 0.112914 -416.806262 -416.797595 -416.796651 -416.839108 32.992 -1563.558528 -1571.451963 -1579.748887 -1461.040500 26645 gdb_26646 c1c(c(c([nH]1)O)N)C#N 3.30352 1.284500 0.929430 4.4047 71.58 -0.2078 -0.0073 0.2005 1153.8504 0.103035 -432.914673 -432.906512 -432.905568 -432.947242 30.465 -1482.983235 -1490.305010 -1498.008938 -1386.668761 26646 gdb_26647 C#Cc1coc(c1N)O 3.42773 1.275080 0.932860 0.7536 74.01 -0.1931 -0.0047 0.1884 1162.3932 0.099720 -436.671924 -436.663288 -436.662344 -436.704870 32.163 -1491.531162 -1498.555498 -1506.259426 -1395.813449 26647 gdb_26648 C#Cc1c[nH]c(c1O)O 3.40469 1.285140 0.932980 0.8793 74.48 -0.1791 0.0119 0.1910 1157.7932 0.099368 -436.681391 -436.672436 -436.671491 -436.714558 33.162 -1497.471790 -1504.295950 -1511.999251 -1401.892757 26648 gdb_26649 c1c(c(c([nH]1)O)O)C#N 3.39772 1.289470 0.934730 4.4361 68.28 -0.1983 -0.0096 0.1886 1131.5944 0.089398 -452.788565 -452.780015 -452.779071 -452.821740 30.649 -1416.120268 -1422.309389 -1429.420321 -1326.923629 26649 gdb_26650 Cc1c(c([nH]c1C)C)C 2.17651 1.528370 0.918320 1.6277 92.82 -0.1780 0.0539 0.2320 1342.1702 0.192361 -367.278418 -367.267463 -367.266519 -367.314491 38.880 -2144.092831 -2156.771651 -2169.219547 -1997.365540 26650 gdb_26651 Cc1c(c(oc1C)C)C 2.14896 1.584210 0.933020 0.5657 88.46 -0.1925 0.0348 0.2273 1312.7512 0.180082 -387.153047 -387.142518 -387.141574 -387.188442 37.377 -2077.692339 -2089.749925 -2101.604825 -1937.277160 26651 gdb_26652 Cc1c(c([nH]c1C)N)C 2.20364 1.532450 0.923820 0.8051 88.25 -0.1795 0.0580 0.2375 1310.3900 0.181388 -383.323602 -383.312660 -383.311716 -383.360237 38.509 -2023.842027 -2035.639824 -2047.494724 -1883.844769 26652 gdb_26653 Cc1c(c(oc1C)N)C 2.18673 1.585180 0.939640 0.6734 84.36 -0.1946 0.0336 0.2283 1280.5539 0.169205 -403.198986 -403.188603 -403.187659 -403.234222 37.017 -1957.915304 -1969.175325 -1980.437229 -1823.777725 26653 gdb_26654 Cc1c(c([nH]c1C)O)C 2.20796 1.548050 0.925680 0.5492 84.35 -0.1669 0.0592 0.2262 1285.1258 0.168642 -403.201734 -403.190966 -403.190021 -403.237537 37.953 -1959.639698 -1970.658129 -1981.919406 -1825.857917 26654 gdb_26655 Cc1c([nH]c(c1N)C)C 2.22456 1.525240 0.924640 1.3796 89.03 -0.1776 0.0539 0.2315 1312.6062 0.181391 -383.321921 -383.310977 -383.310032 -383.358453 38.544 -2022.787184 -2034.583726 -2046.437998 -1882.725293 26655 gdb_26656 Cc1c(oc(c1N)C)C 2.18191 1.596570 0.939550 1.3625 85.28 -0.1777 0.0384 0.2161 1281.8443 0.169260 -403.196811 -403.186419 -403.185475 -403.231973 37.112 -1956.550472 -1967.804846 -1979.066750 -1822.366457 26656 gdb_26657 Cc1c(oc(c1N)N)C 2.22847 1.595010 0.946710 0.9564 81.20 -0.1779 0.0377 0.2156 1248.9257 0.158829 -419.244360 -419.234378 -419.233434 -419.278781 36.500 -1837.783726 -1848.406198 -1859.075106 -1709.512101 26657 gdb_26658 Cc1c([nH]c(c1N)O)C 2.29018 1.533350 0.933600 0.7278 80.49 -0.1659 0.0662 0.2321 1254.1057 0.158857 -419.247805 -419.237702 -419.236758 -419.282563 36.765 -1839.945494 -1850.492038 -1861.160946 -1711.885340 26658 gdb_26659 Cc1c(oc(c1N)O)C 2.22507 1.608220 0.948330 0.3918 76.97 -0.1761 0.0390 0.2151 1225.9129 0.145899 -439.119210 -439.109212 -439.108268 -439.153765 35.835 -1771.521913 -1781.245792 -1791.321704 -1650.071939 26659 gdb_26660 Cc1c([nH]c(c1O)C)C 2.24244 1.535360 0.927200 1.7210 85.47 -0.1698 0.0522 0.2221 1289.9231 0.168429 -403.201269 -403.190236 -403.189291 -403.238208 38.074 -1959.347907 -1970.200047 -1981.461324 -1826.278976 26660 gdb_26661 Cc1c(oc(c1O)C)C 2.20636 1.594350 0.941820 1.8767 81.37 -0.1850 0.0328 0.2177 1260.9309 0.156361 -423.074525 -423.064061 -423.063117 -423.110173 36.386 -1892.085845 -1902.406485 -1913.075393 -1764.944364 26661 gdb_26662 Cc1c([nH]c(c1O)N)C 2.25175 1.547570 0.932360 0.8951 80.70 -0.1716 0.0567 0.2283 1258.3670 0.157817 -419.245317 -419.234516 -419.233572 -419.281953 37.548 -1838.384252 -1848.492794 -1859.161702 -1711.502560 26662 gdb_26663 Cc1c(oc(c1O)N)C 2.22917 1.604870 0.947910 0.6710 77.76 -0.1712 0.0426 0.2139 1228.4203 0.145701 -439.118219 -439.108098 -439.107154 -439.153018 35.992 -1770.900051 -1780.546747 -1790.622659 -1649.603189 26663 gdb_26664 Cc1c([nH]c(c1O)O)C 2.27823 1.548040 0.934510 1.2126 76.68 -0.1662 0.0602 0.2264 1233.9109 0.145546 -439.122063 -439.111819 -439.110875 -439.156992 36.613 -1773.312196 -1782.881708 -1792.957620 -1652.096910 26664 gdb_26665 Cc1c(c([nH]c1N)C)N 2.25083 1.529650 0.930120 1.4591 84.44 -0.1799 0.0580 0.2379 1280.9918 0.170655 -399.366863 -399.356114 -399.355170 -399.402967 38.094 -1902.384522 -1913.414248 -1924.676152 -1768.431431 26665 gdb_26666 Cc1c(c(oc1N)C)N 2.20670 1.613480 0.945780 0.6854 81.87 -0.1613 0.0538 0.2150 1248.2104 0.158460 -419.242635 -419.232423 -419.231479 -419.277366 36.863 -1836.701273 -1847.179418 -1857.848326 -1708.624176 26666 gdb_26667 Cc1c(c([nH]c1O)C)N 2.24900 1.555840 0.932180 1.1230 80.99 -0.1575 0.0599 0.2174 1254.5347 0.157859 -419.245212 -419.234617 -419.233673 -419.280307 37.764 -1838.318363 -1848.556173 -1859.225081 -1710.469680 26667 gdb_26668 Cc1c(c(c([nH]1)C)N)N 2.24597 1.546240 0.931710 2.0239 85.87 -0.1603 0.0518 0.2120 1280.7991 0.170687 -399.366296 -399.355568 -399.354624 -399.401812 38.355 -1902.028725 -1913.071628 -1924.333532 -1767.706658 26668 gdb_26669 Cc1c(c(c(o1)C)N)N 2.20076 1.617920 0.946740 0.9462 81.95 -0.1740 0.0433 0.2174 1250.3580 0.158657 -419.241352 -419.231201 -419.230256 -419.276147 36.620 -1835.896179 -1846.412602 -1857.080883 -1707.859242 26669 gdb_26670 Cc1c(c(c(o1)N)N)N 2.24844 1.615700 0.953810 0.3812 77.88 -0.1746 0.0427 0.2172 1217.7232 0.148196 -435.288733 -435.278963 -435.278018 -435.322795 36.044 -1717.024011 -1726.890335 -1736.965620 -1594.904485 26670 gdb_26671 Cc1c(c(c([nH]1)O)N)N 2.33010 1.542770 0.939800 1.5951 77.03 -0.1563 0.0643 0.2206 1223.6625 0.147875 -435.291222 -435.281182 -435.280238 -435.325550 36.686 -1718.585881 -1728.282778 -1738.358690 -1596.633272 26671 gdb_26672 Cc1c(c(c(o1)O)N)N 2.22079 1.642020 0.954870 0.9074 73.29 -0.1675 0.0492 0.2167 1195.2860 0.135264 -455.164564 -455.154684 -455.153740 -455.199003 35.490 -1651.377785 -1660.286530 -1669.769446 -1536.232393 26672 gdb_26673 Cc1c(c(c([nH]1)C)O)N 2.24578 1.560060 0.935910 3.0502 81.67 -0.1687 0.0465 0.2152 1258.3621 0.158608 -419.246993 -419.236735 -419.235791 -419.281894 36.964 -1839.435957 -1849.885237 -1860.554145 -1711.465537 26673 gdb_26674 Cc1c(c(c([nH]1)N)O)N 2.25189 1.573740 0.941030 2.1454 76.92 -0.1707 0.0506 0.2213 1226.8611 0.147999 -435.291192 -435.281179 -435.280234 -435.325693 36.437 -1718.567056 -1728.280895 -1738.356180 -1596.723006 26674 gdb_26675 Cc1c(c(c(o1)N)O)N 2.24874 1.626690 0.954720 1.3123 74.29 -0.1638 0.0499 0.2138 1197.2429 0.135118 -455.162710 -455.152840 -455.151896 -455.197168 35.567 -1650.214383 -1659.129403 -1668.612319 -1535.080914 26675 gdb_26676 Cc1c(c(c([nH]1)O)O)N 2.26324 1.583270 0.941720 2.1752 73.02 -0.1578 0.0546 0.2123 1202.5984 0.134870 -455.166954 -455.156852 -455.155908 -455.201495 36.227 -1652.877531 -1661.646970 -1671.129886 -1537.796146 26676 gdb_26677 Cc1c(c([nH]c1N)O)C 2.23791 1.550990 0.931200 0.5708 79.71 -0.1680 0.0587 0.2267 1253.3988 0.157831 -419.246348 -419.235746 -419.234801 -419.281968 37.578 -1839.031214 -1849.264630 -1859.932911 -1711.511972 26677 gdb_26678 Cc1c(c([nH]c1N)O)N 2.32171 1.536030 0.939020 1.7631 75.87 -0.1669 0.0673 0.2342 1222.5740 0.147962 -435.292485 -435.282546 -435.281602 -435.326866 36.450 -1719.378425 -1729.138700 -1739.214612 -1597.459074 26678 gdb_26679 Cc1c(c([nH]c1N)O)O 2.30925 1.550830 0.939980 1.5284 72.17 -0.1673 0.0592 0.2265 1202.5050 0.134712 -455.166756 -455.156703 -455.155759 -455.201251 36.255 -1652.753284 -1661.553471 -1671.036387 -1537.643034 26679 gdb_26680 Cc1c(c(oc1N)N)C 2.22428 1.587630 0.946320 1.5154 80.39 -0.1927 0.0345 0.2272 1248.1527 0.158236 -419.244896 -419.234607 -419.233663 -419.280081 36.734 -1838.120071 -1848.549898 -1859.218806 -1710.327863 26680 gdb_26681 Cc1c(c(oc1N)N)N 2.26336 1.603550 0.953180 2.0558 77.63 -0.1672 0.0481 0.2152 1215.7943 0.147801 -435.290495 -435.280484 -435.279540 -435.325941 36.302 -1718.129682 -1727.844776 -1737.920688 -1596.878628 26681 gdb_26682 Cc1c(c(oc1N)N)O 2.27188 1.604500 0.954520 0.3562 73.75 -0.1722 0.0416 0.2138 1196.3807 0.134871 -455.164484 -455.154582 -455.153638 -455.198862 35.645 -1651.327584 -1660.222524 -1669.705440 -1536.143915 26682 gdb_26683 Cc1c(c(oc1N)O)C 2.22245 1.605680 0.947880 1.6774 76.38 -0.1817 0.0437 0.2254 1224.1424 0.145837 -439.123540 -439.113537 -439.112592 -439.158079 35.914 -1774.239027 -1783.959769 -1794.035053 -1652.779012 26683 gdb_26684 Cc1c(c(oc1N)O)N 2.26578 1.608790 0.954970 0.7649 72.93 -0.1767 0.0382 0.2148 1193.8996 0.135018 -455.165258 -455.155447 -455.154503 -455.199464 35.517 -1651.813276 -1660.765319 -1670.248235 -1536.521675 26684 gdb_26685 Cc1c(c(oc1N)O)O 2.28477 1.612240 0.957750 2.2593 69.03 -0.1851 0.0339 0.2190 1172.8407 0.122534 -475.042110 -475.032564 -475.031620 -475.076096 34.540 -1586.807736 -1595.037517 -1603.927437 -1478.115647 26685 gdb_26686 Cc1c(c([nH]c1N)C)O 2.27223 1.538850 0.932700 1.8169 81.06 -0.1708 0.0554 0.2263 1258.3068 0.157668 -419.246273 -419.235428 -419.234484 -419.282786 37.643 -1838.984150 -1849.065083 -1859.733991 -1712.025275 26686 gdb_26687 Cc1c(c(oc1N)C)O 2.24806 1.594620 0.948640 0.9966 77.34 -0.1866 0.0316 0.2182 1228.7391 0.145396 -439.120968 -439.110593 -439.109649 -439.156912 36.054 -1772.625074 -1782.112382 -1792.188294 -1652.046709 26687 gdb_26688 Cc1c(c([nH]c1O)C)O 2.27513 1.553480 0.934480 1.7874 76.96 -0.1633 0.0503 0.2136 1233.6106 0.144995 -439.123718 -439.113067 -439.112123 -439.159255 37.060 -1774.350723 -1783.664840 -1793.740752 -1653.516963 26688 gdb_26689 Cc1c(c(c([nH]1)O)N)O 2.27241 1.581700 0.942840 2.9240 73.03 -0.1612 0.0453 0.2065 1202.0552 0.135181 -455.168579 -455.158720 -455.157776 -455.202658 35.993 -1653.897233 -1662.819156 -1672.302072 -1538.525939 26689 gdb_26690 Cc1c(c(c([nH]1)C)O)O 2.28303 1.551710 0.937210 2.3607 77.69 -0.1739 0.0467 0.2205 1238.0367 0.145556 -439.122593 -439.112315 -439.111371 -439.157454 36.589 -1773.644776 -1783.192953 -1793.268865 -1652.386819 26690 gdb_26691 Cc1c(c(c([nH]1)N)O)O 2.30376 1.562910 0.942290 1.6941 73.70 -0.1647 0.0505 0.2152 1205.5210 0.134945 -455.166060 -455.156039 -455.155095 -455.200415 36.127 -1652.316538 -1661.136805 -1670.619721 -1537.118436 26691 gdb_26692 Cc1c(c(c(o1)N)O)O 2.30704 1.611380 0.959290 1.9525 69.80 -0.1873 0.0329 0.2203 1175.4841 0.123100 -475.044136 -475.034776 -475.033832 -475.077778 34.230 -1588.079069 -1596.425567 -1605.315487 -1479.171117 26692 gdb_26693 Cc1c(c(c([nH]1)O)O)O 2.32062 1.566210 0.943580 1.4942 69.03 -0.1659 0.0470 0.2130 1182.2613 0.122415 -475.043658 -475.033876 -475.032931 -475.077664 35.301 -1587.779120 -1595.860809 -1604.750101 -1479.099581 26693 gdb_26694 Cc1c(c([nH]c1O)N)O 2.28575 1.565840 0.939390 1.7464 72.19 -0.1632 0.0477 0.2109 1202.2752 0.134273 -455.167423 -455.156936 -455.155992 -455.202848 36.638 -1653.171833 -1661.699680 -1671.182596 -1538.645165 26694 gdb_26695 Cc1c(c([nH]c1O)O)C 2.24600 1.557450 0.932740 1.2116 75.67 -0.1669 0.0553 0.2223 1229.9201 0.144839 -439.122802 -439.112198 -439.111253 -439.158447 36.994 -1773.775925 -1783.119534 -1793.194819 -1653.009936 26695 gdb_26696 Cc1c(c([nH]c1O)O)N 2.28677 1.565670 0.939450 0.3979 72.39 -0.1583 0.0553 0.2135 1198.9083 0.134655 -455.165414 -455.155364 -455.154420 -455.199694 36.364 -1651.911167 -1660.713236 -1670.196152 -1536.666002 26696 gdb_26697 Cc1c(c([nH]c1O)O)O 2.30226 1.568550 0.940730 1.6502 67.90 -0.1573 0.0510 0.2083 1178.6741 0.121754 -475.042912 -475.032753 -475.031809 -475.077623 35.825 -1587.310998 -1595.156116 -1604.046036 -1479.073854 26697 gdb_26698 Cc1c(c(oc1O)N)N 2.26665 1.615430 0.955100 1.6922 73.16 -0.1707 0.0521 0.2228 1192.6843 0.135468 -455.169563 -455.159942 -455.158998 -455.203459 35.365 -1654.514702 -1663.585972 -1673.068888 -1539.028573 26698 gdb_26699 Cc1c(c(oc1O)N)O 2.25295 1.630990 0.956660 1.4191 69.27 -0.1789 0.0472 0.2261 1173.1287 0.122323 -475.042862 -475.033157 -475.032213 -475.077038 34.858 -1587.279623 -1595.409630 -1604.299550 -1478.706761 26699 gdb_26700 Cc1c(c(oc1O)O)C 2.23386 1.612960 0.950590 0.8968 72.23 -0.1820 0.0440 0.2260 1200.4730 0.133011 -458.999574 -458.989636 -458.988691 -459.034156 35.091 -1708.720185 -1717.593162 -1727.075450 -1594.024717 26700 gdb_26701 Cc1c(c(oc1O)O)N 2.26247 1.627820 0.956400 0.7302 68.64 -0.1703 0.0512 0.2214 1170.1116 0.122430 -475.042826 -475.033094 -475.032150 -475.077197 34.703 -1587.257033 -1595.370096 -1604.260016 -1478.806535 26701 gdb_26702 c1(c(c(oc1N)N)N)N 2.29914 1.612810 0.960890 1.1152 73.81 -0.1748 0.0423 0.2172 1185.1544 0.137690 -451.336102 -451.326692 -451.325748 -451.369499 35.492 -1598.144314 -1607.347361 -1616.830277 -1481.984868 26702 gdb_26703 c1(c(c(oc1N)O)N)N 2.27199 1.638120 0.961410 1.4861 69.46 -0.1666 0.0528 0.2194 1162.8450 0.124608 -471.211891 -471.202341 -471.201396 -471.245723 35.078 -1532.471732 -1540.698375 -1549.587667 -1423.322816 26703 gdb_26704 c1(c(c(oc1N)N)O)N 2.30235 1.621240 0.961610 0.9803 70.32 -0.1649 0.0494 0.2143 1164.8740 0.124685 -471.210351 -471.200919 -471.199975 -471.243915 34.979 -1531.505368 -1539.806057 -1548.695977 -1422.188280 26704 gdb_26705 c1(c(c([nH]c1O)N)O)N 2.28016 1.594740 0.947960 2.4263 68.31 -0.1629 0.0449 0.2078 1170.7568 0.124647 -471.212353 -471.202808 -471.201863 -471.245893 35.456 -1532.761641 -1540.991422 -1549.880714 -1423.429493 26705 gdb_26706 c1(c(c([nH]c1N)N)O)O 2.31306 1.575200 0.947220 1.0900 68.99 -0.1652 0.0517 0.2169 1174.3922 0.124233 -471.209865 -471.200043 -471.199099 -471.243909 35.697 -1531.200399 -1539.256359 -1548.146279 -1422.184515 26706 gdb_26707 c1(c(c(oc1N)N)O)O 2.33579 1.623220 0.965100 1.5237 66.23 -0.1696 0.0427 0.2123 1142.8012 0.112102 -491.087923 -491.078578 -491.077634 -491.121521 34.094 -1466.951635 -1474.418364 -1482.715288 -1364.393446 26707 gdb_26708 c1(c(c([nH]c1N)O)O)O 2.32860 1.579110 0.948680 1.4237 64.39 -0.1673 0.0450 0.2123 1151.1478 0.111751 -491.087388 -491.077870 -491.076926 -491.120967 34.831 -1466.615917 -1473.974088 -1482.271012 -1364.045806 26708 gdb_26709 c1(c(c([nH]c1O)O)N)N 2.39879 1.537500 0.946340 2.2671 67.77 -0.1553 0.0572 0.2126 1169.0877 0.125021 -471.213606 -471.204235 -471.203291 -471.246948 35.030 -1533.547910 -1541.886877 -1550.776797 -1424.091515 26709 gdb_26710 c1(c(c([nH]c1O)O)O)N 2.34463 1.573250 0.948310 1.0856 64.82 -0.1607 0.0504 0.2111 1147.9040 0.111538 -491.085867 -491.076345 -491.075400 -491.119490 34.899 -1465.661476 -1473.017137 -1481.313433 -1363.118975 26710 gdb_26711 c1(c(c(oc1O)O)N)N 2.28991 1.640880 0.964130 0.1922 65.29 -0.1716 0.0462 0.2178 1139.3517 0.111971 -491.085681 -491.076350 -491.075406 -491.119321 34.063 -1465.544759 -1473.020274 -1481.317198 -1363.012926 26711 gdb_26712 c1(c(c([nH]c1O)O)O)O 2.36414 1.572090 0.948320 0.9365 60.13 -0.1576 0.0461 0.2037 1128.7059 0.098452 -510.962266 -510.952516 -510.951572 -510.996277 34.612 -1400.371675 -1406.695710 -1414.399638 -1304.810212 26712 gdb_26713 Cc1c([nH]cc1C=O)C 3.16030 1.200900 0.879730 4.9764 83.78 -0.2123 -0.0262 0.1861 1295.5828 0.147264 -402.016204 -402.006909 -402.005964 -402.050575 33.239 -1843.560574 -1853.726219 -1863.801504 -1722.251161 26713 gdb_26714 Cc1c(occ1C=O)C 3.17827 1.209360 0.885660 3.7161 78.74 -0.2281 -0.0456 0.1825 1275.2513 0.134580 -421.882728 -421.873674 -421.872730 -421.916771 32.027 -1772.074121 -1781.502444 -1790.985360 -1657.296450 26714 gdb_26715 Cc1c(c(c[nH]1)C=O)N 3.27509 1.202480 0.885440 4.9362 81.03 -0.1901 -0.0240 0.1661 1267.2678 0.136094 -418.060545 -418.051228 -418.050284 -418.094926 33.255 -1722.780779 -1732.043439 -1741.526355 -1607.855016 26715 gdb_26716 Cc1c(c(co1)C=O)N 3.29088 1.211090 0.891500 4.2129 75.89 -0.2076 -0.0444 0.1632 1247.2729 0.123668 -437.926710 -437.917796 -437.916852 -437.960483 31.826 -1651.069050 -1659.696044 -1668.585964 -1542.499326 26716 gdb_26717 Cc1c(c[nH]c1N)C=O 3.18798 1.206830 0.884360 4.8004 79.29 -0.2145 -0.0262 0.1883 1262.3522 0.136317 -418.061711 -418.052518 -418.051574 -418.095960 32.885 -1723.512454 -1732.852926 -1742.335842 -1608.503860 26717 gdb_26718 Cc1c(coc1N)C=O 3.21210 1.216380 0.891380 3.6522 74.72 -0.2305 -0.0454 0.1852 1241.6725 0.123457 -437.929201 -437.920195 -437.919251 -437.963461 31.781 -1652.632175 -1661.201438 -1670.091358 -1544.368047 26718 gdb_26719 Cc1c(c(c[nH]1)C=O)O 3.32502 1.203980 0.888830 6.1972 76.65 -0.2044 -0.0236 0.1808 1247.8575 0.123629 -437.937837 -437.928769 -437.927825 -437.972163 32.216 -1658.051343 -1666.581700 -1675.471620 -1549.828631 26719 gdb_26720 Cc1c(c[nH]c1O)C=O 3.18843 1.216520 0.885390 4.5249 75.43 -0.1999 -0.0286 0.1713 1236.3344 0.123554 -437.939116 -437.930072 -437.929128 -437.973150 32.265 -1658.853927 -1667.399345 -1676.289265 -1550.447982 26720 gdb_26721 c1c(c(c(o1)N)N)C=O 3.33272 1.218270 0.897680 4.1092 71.97 -0.2071 -0.0437 0.1633 1212.9045 0.113211 -453.974823 -453.966352 -453.965408 -454.007766 31.231 -1532.656220 -1540.672019 -1548.968943 -1429.943036 26721 gdb_26722 c1c(c(c([nH]1)N)O)C=O 3.34723 1.209000 0.892400 3.4833 72.56 -0.2056 -0.0312 0.1744 1214.8847 0.112817 -453.983438 -453.974580 -453.973635 -454.017154 31.730 -1538.062210 -1545.835164 -1554.131460 -1435.834091 26722 gdb_26723 c1c(c(c(o1)N)O)C=O 3.39608 1.218950 0.901380 4.8209 67.71 -0.2210 -0.0452 0.1758 1192.7901 0.101001 -473.852486 -473.844350 -473.843406 -473.885202 29.880 -1468.159589 -1475.497052 -1483.200980 -1372.041526 26723 gdb_26724 c1c(c(c([nH]1)O)N)C=O 3.31226 1.213110 0.891360 4.6117 72.51 -0.1926 -0.0268 0.1658 1209.4257 0.112910 -453.981573 -453.972901 -453.971956 -454.014671 31.855 -1536.891905 -1544.781576 -1553.077872 -1434.275986 26724 gdb_26725 c1c(c(c(o1)O)N)C=O 3.33270 1.224360 0.898880 3.5705 67.63 -0.2065 -0.0478 0.1587 1188.4571 0.100296 -473.848523 -473.840058 -473.839114 -473.881594 30.507 -1465.672771 -1472.803784 -1480.507712 -1369.777473 26725 gdb_26726 c1c(c(c([nH]1)O)O)C=O 3.36550 1.214120 0.894690 5.8409 68.17 -0.2056 -0.0272 0.1783 1189.9420 0.100530 -473.857738 -473.849378 -473.848434 -473.890528 30.747 -1471.455267 -1478.652167 -1486.356095 -1375.383639 26726 gdb_26727 Cc1ccn(c1C)C=O 3.22692 1.262130 0.917610 3.0127 83.69 -0.2152 -0.0321 0.1830 1252.8471 0.147371 -402.019665 -402.010699 -402.009755 -402.053476 32.607 -1845.732382 -1856.104479 -1866.180391 -1724.071565 26727 gdb_26728 Cc1c(n(cn1)C=O)C 3.25866 1.277780 0.928450 3.4551 78.75 -0.2306 -0.0478 0.1828 1226.2442 0.135917 -418.078438 -418.069656 -418.068712 -418.111996 31.441 -1734.008797 -1743.607175 -1753.090091 -1618.566594 26728 gdb_26729 Cc1c(ccn1C=O)N 3.24783 1.275490 0.922130 3.7846 81.23 -0.1922 -0.0273 0.1649 1217.9586 0.136478 -418.065039 -418.056199 -418.055255 -418.098493 32.486 -1725.600804 -1735.162786 -1744.645702 -1610.093340 26729 gdb_26730 Cc1ccn(c1N)C=O 3.31939 1.267300 0.926350 3.9771 79.71 -0.2080 -0.0261 0.1819 1224.0275 0.136284 -418.065809 -418.056845 -418.055901 -418.099620 32.429 -1726.083986 -1735.568157 -1745.051073 -1610.800543 26730 gdb_26731 Cc1c(n(cn1)C=O)N 3.35155 1.281470 0.936580 4.1175 74.69 -0.2251 -0.0421 0.1830 1198.2192 0.124738 -434.123945 -434.115086 -434.114142 -434.157856 31.284 -1613.960678 -1622.621557 -1631.511477 -1505.117360 26731 gdb_26732 Cc1c(ncn1C=O)N 3.27980 1.292540 0.933760 3.5996 76.39 -0.2007 -0.0442 0.1565 1191.3013 0.125098 -434.127088 -434.118441 -434.117497 -434.160352 31.248 -1615.932939 -1624.726850 -1633.616770 -1506.683622 26732 gdb_26733 Cc1c(ccn1C=O)O 3.26825 1.278590 0.924350 2.7060 76.31 -0.2034 -0.0328 0.1706 1193.4457 0.123931 -437.942992 -437.934356 -437.933411 -437.976158 31.521 -1661.286152 -1670.087593 -1678.976886 -1552.335529 26733 gdb_26734 Cc1ccn(c1O)C=O 3.41022 1.269060 0.930220 4.0088 75.68 -0.2016 -0.0263 0.1754 1203.3933 0.123462 -437.943444 -437.934528 -437.933584 -437.977580 31.723 -1661.569786 -1670.195525 -1679.085445 -1553.227847 26734 gdb_26735 Cc1c(n(cn1)C=O)O 3.44724 1.282540 0.940220 3.8680 71.00 -0.2175 -0.0433 0.1741 1177.7054 0.112023 -454.000390 -453.991698 -453.990753 -454.034064 30.511 -1548.699742 -1556.576863 -1564.873159 -1446.445268 26735 gdb_26736 Cc1c(ncn1C=O)O 3.29891 1.297150 0.936510 2.0107 71.52 -0.2148 -0.0506 0.1642 1166.6350 0.112881 -454.007717 -453.999453 -453.998508 -454.040553 29.950 -1553.297501 -1561.443195 -1569.739491 -1450.517174 26736 gdb_26737 c1cn(c(c1N)N)C=O 3.33375 1.279750 0.930460 4.7810 76.88 -0.1935 -0.0215 0.1720 1189.8653 0.125680 -434.110906 -434.102304 -434.101360 -434.143816 32.201 -1605.778588 -1614.600737 -1623.490657 -1496.307133 26737 gdb_26738 c1nc(c(n1C=O)N)N 3.36618 1.295740 0.941340 4.5196 71.96 -0.2017 -0.0383 0.1634 1163.8751 0.114278 -450.172317 -450.163878 -450.162934 -450.205183 30.966 -1495.710372 -1503.745625 -1512.042549 -1392.588681 26738 gdb_26739 c1cn(c(c1O)N)C=O 3.35005 1.282200 0.931900 3.7975 71.90 -0.2051 -0.0271 0.1780 1166.4504 0.112921 -453.988036 -453.979376 -453.978432 -454.021586 31.243 -1540.947496 -1548.844697 -1557.141621 -1438.615211 26739 gdb_26740 c1cn(c(c1N)O)C=O 3.39653 1.280590 0.933730 3.4877 73.28 -0.1939 -0.0275 0.1664 1169.9942 0.113071 -453.986851 -453.978451 -453.977506 -454.019618 31.175 -1540.203898 -1548.264251 -1556.560547 -1437.380273 26740 gdb_26741 c1nc(c(n1C=O)O)N 3.49929 1.292190 0.948440 3.0944 66.84 -0.2172 -0.0446 0.1726 1142.0490 0.102045 -470.048927 -470.040835 -470.039890 -470.081600 29.435 -1430.552975 -1437.917421 -1445.620721 -1334.047738 26741 gdb_26742 c1nc(c(n1C=O)N)O 3.38284 1.299810 0.943760 2.8314 67.04 -0.2170 -0.0452 0.1718 1139.8253 0.102005 -470.052456 -470.044261 -470.043317 -470.085305 29.614 -1432.767454 -1440.067267 -1447.771195 -1336.372659 26742 gdb_26743 c1cn(c(c1O)O)C=O 3.45210 1.282900 0.936740 3.7005 67.86 -0.1971 -0.0295 0.1676 1144.8640 0.100290 -473.863430 -473.855100 -473.854156 -473.896220 30.456 -1475.027048 -1482.242774 -1489.946702 -1378.955420 26743 gdb_26744 c1nc(c(n1C=O)O)O 3.48506 1.300800 0.947240 2.6416 63.50 -0.2028 -0.0475 0.1553 1118.7362 0.088748 -489.926105 -489.917788 -489.916844 -489.959109 29.362 -1365.752003 -1372.086707 -1379.197639 -1276.192036 26744 gdb_26745 Cc1cc2n(c1C)CC2 3.00340 1.450770 1.004010 1.8157 89.79 -0.1831 0.0557 0.2387 1217.5996 0.171294 -366.028878 -366.019731 -366.018786 -366.063441 33.110 -1987.846856 -1999.883106 -2011.144382 -1853.542987 26745 gdb_26746 Cc1c(n2c(n1)CC2)C 2.99667 1.494050 1.022940 3.4972 85.10 -0.1980 0.0473 0.2453 1186.1800 0.159933 -382.090785 -382.081816 -382.080871 -382.125579 31.947 -1878.089884 -1889.348650 -1900.016931 -1750.308344 26746 gdb_26747 Cc1c(cc2n1CC2)N 3.04832 1.466830 1.015740 1.1927 86.19 -0.1676 0.0508 0.2183 1179.6178 0.160497 -382.072558 -382.063590 -382.062646 -382.106602 32.873 -1866.652277 -1877.911671 -1888.580579 -1738.400105 26747 gdb_26748 Cc1cc2n(c1N)CC2 3.08776 1.451610 1.011860 1.0256 85.83 -0.1790 0.0607 0.2397 1188.9238 0.160369 -382.072723 -382.063587 -382.062643 -382.107934 32.830 -1866.755816 -1877.909789 -1888.578697 -1739.235947 26748 gdb_26749 Cc1c(cc2n1CC2)O 3.05973 1.474010 1.019040 1.8013 81.84 -0.1740 0.0466 0.2206 1155.1966 0.147997 -401.951642 -401.942921 -401.941977 -401.985107 31.994 -1803.047338 -1813.573174 -1823.649086 -1681.169402 26749 gdb_26750 Cc1cc2n(c1O)CC2 3.14356 1.462280 1.022590 0.6647 81.84 -0.1720 0.0547 0.2267 1161.4063 0.148037 -401.950278 -401.941593 -401.940649 -401.983745 31.904 -1802.191415 -1812.739842 -1822.815754 -1680.314735 26750 gdb_26751 Cc1c(n2c(n1)CC2)O 3.12319 1.510120 1.042950 2.3079 77.31 -0.1875 0.0434 0.2309 1128.7905 0.136537 -418.010632 -418.002124 -418.001180 -418.044050 30.772 -1691.459922 -1701.230237 -1710.713153 -1575.929868 26751 gdb_26752 Cc1c(nc2n1CC2)O 3.04224 1.526670 1.040740 2.9083 77.27 -0.1849 0.0342 0.2191 1123.0825 0.137138 -418.019685 -418.011416 -418.010472 -418.052699 30.384 -1697.140761 -1707.061051 -1716.543967 -1581.357193 26752 gdb_26753 c1c2n(c(c1O)N)CC2 3.12791 1.479280 1.027550 0.9690 77.71 -0.1706 0.0498 0.2205 1126.1238 0.137109 -417.994702 -417.985985 -417.985041 -418.028835 31.647 -1681.463704 -1691.102870 -1700.585786 -1566.382318 26753 gdb_26754 c1c2n(c(c1N)O)CC2 3.17236 1.475360 1.034420 1.4672 78.35 -0.1681 0.0434 0.2116 1124.2790 0.137443 -417.993185 -417.984911 -417.983967 -418.025719 31.431 -1680.511773 -1690.428925 -1699.911841 -1564.427000 26754 gdb_26755 C1Cn2c1nc(c2O)N 3.24844 1.506710 1.053490 1.4627 73.18 -0.1867 0.0430 0.2297 1094.0559 0.126692 -434.059775 -434.051894 -434.050950 -434.092181 29.616 -1573.693426 -1582.968009 -1591.857929 -1463.905706 26755 gdb_26756 C1Cn2c1nc(c2N)O 3.10901 1.528760 1.047420 1.9492 73.01 -0.1859 0.0382 0.2241 1095.5036 0.126263 -434.062252 -434.054055 -434.053111 -434.095342 30.061 -1575.247765 -1584.324056 -1593.213976 -1465.889262 26756 gdb_26757 OC1=C(O)N2CCC2=C1 3.20155 1.479810 1.038640 3.2363 73.66 -0.1795 0.0361 0.2156 1099.3124 0.125203 -437.870813 -437.862948 -437.862004 -437.902935 30.154 -1615.993180 -1625.278430 -1634.168350 -1506.387438 26757 gdb_26758 C1Cn2c1nc(c2O)O 3.16361 1.544630 1.061650 1.5659 69.38 -0.1767 0.0282 0.2049 1065.4307 0.113481 -453.937193 -453.929205 -453.928260 -453.969587 29.463 -1509.043056 -1517.361943 -1525.658239 -1405.985370 26758 gdb_26759 Cc1cc([nH]c1C)C#C 3.51789 1.081260 0.835640 1.8856 94.62 -0.1897 0.0040 0.1938 1372.4289 0.146284 -364.837602 -364.827929 -364.826984 -364.872811 35.032 -1868.162064 -1878.091139 -1888.166423 -1747.634528 26759 gdb_26760 Cc1cc([nH]c1C)C#N 3.53214 1.083100 0.837550 5.1305 87.29 -0.2172 -0.0178 0.1994 1341.6623 0.136336 -380.943925 -380.934714 -380.933770 -380.978746 32.604 -1786.276532 -1795.606336 -1805.089252 -1671.882896 26760 gdb_26761 Cc1cc(oc1C)C#C 3.52625 1.111120 0.853850 1.4635 90.48 -0.2035 -0.0138 0.1897 1337.0209 0.133832 -384.706509 -384.697258 -384.696313 -384.740699 33.553 -1798.170965 -1807.476296 -1816.958585 -1683.741561 26761 gdb_26762 Cc1cc(oc1C)C#N 3.52160 1.114610 0.855640 5.4748 83.22 -0.2333 -0.0377 0.1957 1307.3959 0.123721 -400.810400 -400.801539 -400.800595 -400.844516 31.267 -1714.759331 -1723.420211 -1732.310131 -1606.660866 26762 gdb_26763 Cc1c(nc([nH]1)C#C)C 3.50423 1.125340 0.860910 3.6099 89.91 -0.2047 -0.0105 0.1941 1326.3177 0.134938 -380.896683 -380.887364 -380.886420 -380.931114 33.630 -1756.631752 -1765.893785 -1775.376701 -1641.993388 26763 gdb_26764 Cc1c(nc([nH]1)C#N)C 3.50008 1.129110 0.862860 6.0417 82.98 -0.2323 -0.0346 0.1976 1296.7003 0.124735 -397.000414 -396.991469 -396.990524 -397.034853 31.399 -1673.119717 -1681.727258 -1690.616550 -1564.863746 26764 gdb_26765 Cc1c(oc(n1)C#C)C 3.49582 1.158120 0.879420 1.9654 85.69 -0.2213 -0.0305 0.1908 1291.9176 0.122440 -400.766523 -400.757548 -400.756604 -400.800336 32.257 -1687.226119 -1695.815462 -1704.705382 -1578.937518 26765 gdb_26766 Cc1c(oc(n1)C#N)C 3.49119 1.161600 0.881140 5.6450 78.91 -0.2503 -0.0565 0.1938 1263.6007 0.112076 -416.867288 -416.858659 -416.857715 -416.901000 30.185 -1601.852892 -1609.770173 -1618.067097 -1499.878287 26766 gdb_26767 Cc1c(cc([nH]1)C#C)N 3.64560 1.081760 0.840210 1.6895 91.59 -0.1767 0.0052 0.1819 1338.4452 0.135455 -380.881398 -380.871929 -380.870985 -380.915465 34.897 -1747.040277 -1756.208183 -1765.691099 -1632.173499 26767 gdb_26768 Cc1c(cc([nH]1)C#N)N 3.64705 1.085630 0.842400 5.1962 84.46 -0.1988 -0.0164 0.1824 1307.2548 0.125532 -396.987976 -396.978988 -396.978044 -397.021774 32.479 -1665.314760 -1673.895318 -1682.785238 -1556.656556 26768 gdb_26769 Cc1c(cc(o1)C#C)N 3.59094 1.118710 0.858550 2.2158 87.63 -0.1888 -0.0127 0.1761 1302.8364 0.122930 -400.750089 -400.740999 -400.740055 -400.783881 33.390 -1676.913636 -1685.430816 -1694.320736 -1568.611858 26769 gdb_26770 Cc1c(cc(o1)C#N)N 3.59095 1.122260 0.860580 6.0381 80.56 -0.2122 -0.0363 0.1759 1273.0318 0.112828 -416.854140 -416.845466 -416.844521 -416.887772 31.115 -1593.602404 -1601.491447 -1609.787743 -1491.577598 26770 gdb_26771 Cc1c(nc([nH]1)C#C)N 3.60750 1.130240 0.866750 3.1888 87.51 -0.1851 -0.0097 0.1754 1292.0737 0.124309 -396.944465 -396.935412 -396.934468 -396.978025 33.329 -1638.011216 -1646.550986 -1655.440906 -1529.203665 26771 gdb_26772 Cc1c(nc([nH]1)C#N)N 3.60918 1.134200 0.869040 5.9612 80.70 -0.2074 -0.0330 0.1744 1262.0492 0.114179 -413.048482 -413.039865 -413.038921 -413.081815 31.072 -1554.678648 -1562.602832 -1570.899756 -1452.106027 26772 gdb_26773 Cc1c(nc(o1)C#C)N 3.55684 1.168170 0.885330 2.0392 83.40 -0.1985 -0.0301 0.1685 1257.6729 0.111620 -416.813561 -416.804719 -416.803774 -416.847120 32.048 -1568.138716 -1575.922338 -1584.218634 -1466.068102 26773 gdb_26774 Cc1c(nc(o1)C#N)N 3.55771 1.171720 0.887340 5.8936 76.78 -0.2216 -0.0555 0.1661 1229.0935 0.101255 -432.914613 -432.906139 -432.905195 -432.948004 29.995 -1482.945584 -1490.070949 -1497.774877 -1387.146923 26774 gdb_26775 Cc1cc([nH]c1N)C#C 3.64048 1.082060 0.840600 2.4101 91.41 -0.1774 0.0095 0.1869 1340.1983 0.135481 -380.882910 -380.873483 -380.872539 -380.916949 34.826 -1747.989070 -1757.183332 -1766.666248 -1633.104723 26775 gdb_26776 Cc1cc([nH]c1N)C#N 3.65741 1.085180 0.842750 6.0579 84.60 -0.1985 -0.0103 0.1882 1308.6277 0.125541 -396.989977 -396.981023 -396.980079 -397.023751 32.460 -1666.570405 -1675.172299 -1684.062219 -1557.897142 26776 gdb_26777 Cc1c([nH]c(n1)C#C)N 3.60139 1.128020 0.866000 3.6911 86.70 -0.1930 -0.0061 0.1869 1294.1648 0.124058 -396.941094 -396.931961 -396.931016 -396.974942 33.394 -1635.895883 -1644.385452 -1653.274744 -1527.269055 26777 gdb_26778 Cc1c([nH]c(n1)C#N)N 3.61175 1.131840 0.868230 6.7886 80.45 -0.2139 -0.0285 0.1854 1263.8134 0.113872 -413.045440 -413.036724 -413.035780 -413.079092 31.209 -1552.769765 -1560.631826 -1568.928750 -1450.397320 26778 gdb_26779 Cc1cc(oc1N)C#C 3.66532 1.112750 0.859060 2.3738 88.47 -0.1805 -0.0028 0.1777 1304.6095 0.122844 -400.753931 -400.744731 -400.743787 -400.787937 33.564 -1679.324526 -1687.772679 -1696.662599 -1571.157034 26779 gdb_26780 Cc1cc(oc1N)C#N 3.67559 1.115820 0.861290 6.3835 81.37 -0.2052 -0.0248 0.1804 1274.2522 0.112826 -416.859114 -416.850364 -416.849420 -416.893136 31.210 -1596.723633 -1604.564986 -1612.861910 -1494.943556 26780 gdb_26781 Cc1c(oc(n1)C#C)N 3.59822 1.163500 0.884930 3.1251 84.30 -0.1957 -0.0217 0.1740 1259.3618 0.111349 -416.812599 -416.803682 -416.802738 -416.846388 32.250 -1567.535052 -1575.271611 -1583.568535 -1465.608765 26781 gdb_26782 Cc1c(oc(n1)C#N)N 3.60391 1.166870 0.887080 6.7833 77.73 -0.2200 -0.0459 0.1740 1230.3947 0.101066 -432.914580 -432.906068 -432.905124 -432.948166 30.148 -1482.924876 -1490.026396 -1497.730324 -1387.248579 26782 gdb_26783 Cc1c(cc([nH]1)C#C)O 3.68359 1.083640 0.841720 0.6338 87.35 -0.1823 0.0006 0.1829 1314.3938 0.122793 -400.760112 -400.750792 -400.749848 -400.794125 34.068 -1683.203159 -1691.576011 -1700.465931 -1575.040060 26783 gdb_26784 Cc1c(cc([nH]1)C#N)O 3.68760 1.086900 0.843890 4.0051 80.26 -0.2076 -0.0218 0.1858 1283.5639 0.112877 -416.866084 -416.857244 -416.856300 -416.899909 31.592 -1601.097371 -1608.882248 -1617.179172 -1499.193675 26784 gdb_26785 Cc1c(cc(o1)C#C)O 3.66106 1.115800 0.859750 1.5448 83.44 -0.1969 -0.0184 0.1786 1279.6588 0.110260 -420.627445 -420.618474 -420.617530 -420.661141 32.507 -1612.224361 -1619.927661 -1628.224585 -1510.599906 26785 gdb_26786 Cc1c(nc([nH]1)C#C)O 3.64621 1.133260 0.869240 2.6553 83.26 -0.1937 -0.0157 0.1781 1268.0900 0.112054 -416.825935 -416.817230 -416.816286 -416.859208 32.116 -1575.903512 -1583.773103 -1592.070027 -1473.653431 26786 gdb_26787 Cc1c(nc([nH]1)C#N)O 3.65131 1.136600 0.871500 4.7120 76.46 -0.2191 -0.0398 0.1793 1238.3668 0.101870 -432.929231 -432.920929 -432.919985 -432.962383 29.846 -1492.118511 -1499.351807 -1507.055735 -1396.169874 26787 gdb_26788 Cc1c(nc(o1)C#C)O 3.60606 1.169150 0.887790 0.5289 79.25 -0.2105 -0.0370 0.1735 1234.0864 0.099410 -436.693457 -436.685019 -436.684075 -436.726500 30.759 -1505.043313 -1512.191896 -1519.895824 -1409.386469 26788 gdb_26789 Cc1c(nc(o1)C#N)O 3.61072 1.172010 0.889720 4.3495 72.65 -0.2368 -0.0632 0.1736 1205.8245 0.089020 -452.793621 -452.785542 -452.784598 -452.826516 28.683 -1419.292954 -1425.777632 -1432.888564 -1329.920612 26789 gdb_26790 Cc1cc([nH]c1O)C#C 3.68647 1.084570 0.842420 1.9130 86.63 -0.1796 0.0101 0.1897 1317.0297 0.122794 -400.761278 -400.751992 -400.751048 -400.795410 34.001 -1683.934834 -1692.329022 -1701.218942 -1575.846409 26790 gdb_26791 Cc1cc([nH]c1O)C#N 3.69167 1.087890 0.844700 5.7947 79.52 -0.2067 -0.0119 0.1947 1285.9662 0.112984 -416.867826 -416.859070 -416.858126 -416.901603 31.447 -1602.190492 -1610.028079 -1618.325003 -1500.256675 26791 gdb_26792 Cc1c([nH]c(n1)C#C)O 3.62962 1.132530 0.867850 2.9670 82.29 -0.1948 -0.0067 0.1881 1270.7406 0.111347 -416.818543 -416.809546 -416.808602 -416.852626 32.568 -1571.264966 -1578.951323 -1587.248247 -1469.523167 26792 gdb_26793 Cc1c([nH]c(n1)C#N)O 3.62745 1.136730 0.870190 6.2183 75.60 -0.2217 -0.0309 0.1907 1240.9312 0.101203 -432.922428 -432.913838 -432.912894 -432.956874 30.239 -1487.849567 -1494.902141 -1502.606069 -1392.712927 26793 gdb_26794 c1c([nH]c(c1N)N)C#N 3.82234 1.081470 0.847950 5.2977 80.93 -0.1958 -0.0099 0.1859 1275.1782 0.115164 -413.034779 -413.026239 -413.025295 -413.067721 31.775 -1546.079892 -1554.052394 -1562.349318 -1443.261915 26794 gdb_26795 C#Cc1cc(c(o1)N)N 3.75074 1.115070 0.864510 1.4558 83.48 -0.1887 -0.0134 0.1753 1270.7097 0.112504 -416.797814 -416.789157 -416.788213 -416.830716 32.763 -1558.257332 -1566.157042 -1574.453966 -1455.774444 26795 gdb_26796 c1c(oc(c1N)N)C#N 3.81805 1.113110 0.866400 6.0747 77.84 -0.2040 -0.0256 0.1784 1241.4884 0.102424 -432.902935 -432.894670 -432.893726 -432.935682 30.533 -1475.617534 -1482.874048 -1490.577976 -1379.414757 26796 gdb_26797 C#Cc1[nH]c(c(n1)N)N 3.77520 1.124940 0.872140 2.8430 83.63 -0.1866 -0.0057 0.1809 1260.3061 0.113711 -412.988692 -412.979927 -412.978983 -413.021825 32.720 -1517.159885 -1524.991197 -1533.288121 -1414.461762 26797 gdb_26798 C(#N)c1[nH]c(c(n1)N)N 3.78456 1.128810 0.874620 5.8311 77.17 -0.2087 -0.0282 0.1805 1229.9209 0.103499 -429.093283 -429.084926 -429.083982 -429.126218 30.518 -1434.187507 -1441.385663 -1449.089591 -1337.742511 26798 gdb_26799 C#Cc1nc(c(o1)N)N 3.75258 1.159940 0.891020 2.0388 80.67 -0.1947 -0.0228 0.1719 1226.4585 0.100992 -432.859460 -432.850957 -432.850013 -432.892353 31.540 -1448.336580 -1455.443747 -1463.147675 -1352.225419 26799 gdb_26800 C(#N)c1nc(c(o1)N)N 3.75833 1.163720 0.893340 5.9920 74.22 -0.2181 -0.0468 0.1712 1197.3243 0.090626 -448.961540 -448.953407 -448.952463 -448.994263 29.484 -1363.788528 -1370.238693 -1377.349625 -1273.948064 26800 gdb_26801 C#Cc1cc(c([nH]1)N)O 3.76498 1.087130 0.846580 0.9275 83.31 -0.1770 0.0045 0.1815 1282.9299 0.112000 -416.804316 -416.795160 -416.794216 -416.837966 33.707 -1562.337395 -1569.923979 -1578.220903 -1460.323885 26801 gdb_26802 c1c([nH]c(c1O)N)C#N 3.79438 1.089700 0.848990 4.9125 77.05 -0.1964 -0.0163 0.1801 1251.3568 0.102022 -432.910838 -432.902153 -432.901209 -432.944161 31.344 -1480.576738 -1487.569698 -1495.273626 -1384.735405 26802 gdb_26803 C#Cc1cc(c(o1)N)O 3.80596 1.115160 0.865080 1.6474 81.07 -0.1803 -0.0082 0.1721 1248.1335 0.099366 -436.672833 -436.664076 -436.663132 -436.705979 32.351 -1492.101568 -1499.049975 -1506.753903 -1396.509357 26803 gdb_26804 C#Cc1[nH]c(c(n1)O)N 3.68006 1.139850 0.874330 1.8782 78.15 -0.1959 -0.0133 0.1826 1237.0406 0.101138 -432.869595 -432.860927 -432.859983 -432.903478 31.685 -1454.696384 -1461.700012 -1469.403940 -1359.206457 26804 gdb_26805 C(#N)c1[nH]c(c(n1)O)N 3.71476 1.142390 0.876780 5.1936 72.80 -0.2123 -0.0361 0.1762 1206.4813 0.090953 -448.973077 -448.964905 -448.963961 -449.005952 29.569 -1371.028099 -1377.453791 -1384.564723 -1281.283017 26805 gdb_26806 C#Cc1nc(c(o1)N)O 3.71762 1.172660 0.893020 1.7174 77.78 -0.1894 -0.0297 0.1597 1201.9737 0.088221 -452.737147 -452.728717 -452.727773 -452.770025 30.855 -1383.855010 -1390.119433 -1397.230365 -1294.472001 26806 gdb_26807 C(#N)c1nc(c(o1)N)O 3.72847 1.176440 0.895290 5.6276 71.70 -0.2104 -0.0529 0.1575 1172.8559 0.077852 -468.838657 -468.830611 -468.829666 -468.871295 28.832 -1298.949278 -1304.565483 -1311.082792 -1215.793040 26807 gdb_26808 C#Cc1cc(c([nH]1)O)N 3.93808 1.075790 0.848770 1.3215 82.64 -0.1787 0.0095 0.1882 1282.2471 0.112954 -416.807599 -416.799009 -416.798065 -416.840359 32.811 -1564.397507 -1572.339261 -1580.636185 -1461.825514 26808 gdb_26809 c1c([nH]c(c1N)O)C#N 3.94180 1.079400 0.851200 5.1943 75.62 -0.2060 -0.0127 0.1933 1251.1114 0.103062 -432.914273 -432.906175 -432.905231 -432.946802 30.274 -1482.732231 -1490.093539 -1497.797467 -1386.392657 26809 gdb_26810 C#Cc1[nH]c(c(n1)N)O 3.86248 1.124530 0.874980 1.7198 78.37 -0.1946 -0.0080 0.1866 1236.4113 0.101496 -432.867475 -432.859125 -432.858181 -432.900140 31.423 -1453.366065 -1460.569241 -1468.273169 -1357.111832 26810 gdb_26811 C(#N)c1[nH]c(c(n1)N)O 3.86726 1.128190 0.877450 5.1929 71.72 -0.2218 -0.0322 0.1897 1206.5314 0.091317 -448.971410 -448.963478 -448.962534 -449.003894 29.116 -1369.982041 -1376.558336 -1383.669268 -1279.991603 26811 gdb_26812 C#Cc1cc(c(o1)O)N 3.76643 1.120690 0.865260 1.4049 80.05 -0.1801 -0.0094 0.1707 1249.0194 0.099230 -436.673395 -436.664365 -436.663421 -436.707571 32.382 -1492.454228 -1499.231325 -1506.935253 -1397.508351 26812 gdb_26813 C#Cc1cc(c([nH]1)O)O 3.88133 1.084230 0.848770 1.4785 78.82 -0.1776 0.0061 0.1837 1259.4225 0.099547 -436.681535 -436.672771 -436.671827 -436.714534 32.755 -1497.562151 -1504.506166 -1512.210094 -1401.877696 26813 gdb_26814 c1c([nH]c(c1O)O)C#N 3.88468 1.088430 0.851330 5.0543 72.01 -0.2033 -0.0163 0.1870 1228.2081 0.089671 -452.787835 -452.779571 -452.778626 -452.820593 30.213 -1415.662187 -1422.030775 -1429.141080 -1326.203876 26814 gdb_26815 C#Cc1[nH]c(c(n1)O)O 3.76286 1.140920 0.875470 1.7521 75.48 -0.1843 -0.0111 0.1732 1213.0130 0.088313 -452.745069 -452.736608 -452.735664 -452.777813 31.321 -1388.826137 -1395.071106 -1402.182038 -1299.359041 26815 gdb_26816 C(#N)c1[nH]c(c(n1)O)O 3.77573 1.144490 0.878270 5.0350 68.90 -0.2099 -0.0352 0.1747 1182.9680 0.078264 -468.848678 -468.840716 -468.839772 -468.881125 28.899 -1305.237545 -1310.906462 -1317.424398 -1221.961453 26816 gdb_26817 Cc1cc([nH]c1C)C=O 3.35717 1.108220 0.841890 3.4453 88.04 -0.2131 -0.0378 0.1753 1352.1741 0.147219 -402.024217 -402.014886 -402.013941 -402.059240 32.995 -1848.588803 -1858.731859 -1868.807143 -1727.688527 26817 gdb_26818 Cc1cc(oc1C)C=O 3.36044 1.125880 0.852250 4.6198 83.66 -0.2299 -0.0516 0.1783 1328.1577 0.134418 -421.886848 -421.877769 -421.876825 -421.921291 31.920 -1774.659458 -1784.072093 -1793.555009 -1660.132790 26818 gdb_26819 Cc1c(nc([nH]1)C=O)C 3.34633 1.116280 0.845850 6.2382 84.32 -0.2276 -0.0525 0.1751 1334.2069 0.135151 -418.073531 -418.064300 -418.063356 -418.108683 32.140 -1730.929611 -1740.246237 -1749.729153 -1616.487657 26819 gdb_26820 Cc1c(oc(n1)C=O)C 3.32702 1.170780 0.875440 4.0724 79.17 -0.2444 -0.0693 0.1751 1285.8809 0.122876 -437.946539 -437.937664 -437.936719 -437.980665 30.855 -1663.511926 -1672.163393 -1681.052685 -1555.163712 26820 gdb_26821 Cc1c(cc([nH]1)C=O)N 3.47668 1.075710 0.827010 4.9254 86.24 -0.1947 -0.0348 0.1600 1343.7307 0.136112 -418.063555 -418.054404 -418.053460 -418.097510 33.122 -1724.669581 -1734.036408 -1743.519324 -1609.476499 26821 gdb_26822 Cc1c(cc(o1)C=O)N 3.41414 1.134040 0.856780 5.2673 81.33 -0.2077 -0.0500 0.1576 1292.9925 0.123508 -437.930724 -437.921838 -437.920894 -437.964644 31.764 -1653.587871 -1662.232435 -1671.122355 -1545.110391 26822 gdb_26823 Cc1c(nc([nH]1)C=O)N 3.46486 1.120310 0.852330 6.1231 82.82 -0.2029 -0.0493 0.1536 1298.9710 0.124699 -434.122675 -434.113851 -434.112906 -434.156304 31.761 -1613.163742 -1621.846584 -1630.735876 -1504.143466 26823 gdb_26824 Cc1c(nc(o1)C=O)N 3.41475 1.155200 0.868870 5.2346 78.21 -0.2160 -0.0679 0.1480 1266.4521 0.111980 -453.991691 -453.983015 -453.982071 -454.025330 30.672 -1543.241041 -1551.128202 -1559.425126 -1440.964604 26824 gdb_26825 Cc1cc([nH]c1N)C=O 3.49491 1.111530 0.848630 4.6277 86.37 -0.1907 -0.0271 0.1636 1317.3664 0.136497 -418.071773 -418.062764 -418.061820 -418.105574 32.903 -1729.826450 -1739.282383 -1748.765299 -1614.536731 26825 gdb_26826 Cc1c([nH]c(n1)C=O)N 3.44189 1.119530 0.850700 7.0205 82.52 -0.2076 -0.0451 0.1626 1300.0715 0.124338 -434.119214 -434.110277 -434.109333 -434.153131 31.962 -1610.991933 -1619.603867 -1628.493787 -1502.152380 26826 gdb_26827 Cc1cc(oc1N)C=O 3.52332 1.126430 0.858710 5.5872 82.67 -0.2013 -0.0376 0.1638 1294.4062 0.123614 -437.937446 -437.928588 -437.927644 -437.971558 31.786 -1657.805987 -1666.468121 -1675.358041 -1549.448988 26827 gdb_26828 Cc1c(oc(n1)C=O)N 3.45326 1.175380 0.882370 5.3732 78.97 -0.2142 -0.0574 0.1568 1251.7020 0.111920 -453.995377 -453.986679 -453.985735 -454.029292 30.788 -1545.554039 -1553.427395 -1561.724319 -1443.450795 26828 gdb_26829 Cc1c(cc([nH]1)C=O)O 3.51960 1.076780 0.828790 3.6867 81.85 -0.2043 -0.0401 0.1642 1319.7754 0.123481 -437.942195 -437.933180 -437.932236 -437.976462 32.184 -1660.786027 -1669.349643 -1678.239563 -1552.526292 26829 gdb_26830 Cc1c(nc([nH]1)C=O)O 3.50985 1.122560 0.855080 5.0836 78.27 -0.2151 -0.0557 0.1593 1275.0230 0.112482 -454.003989 -453.995516 -453.994572 -454.037359 30.456 -1550.958147 -1558.972692 -1567.269616 -1448.512910 26830 gdb_26831 Cc1c(nc(o1)C=O)O 3.46762 1.155660 0.871500 3.7622 73.75 -0.2310 -0.0750 0.1560 1242.8838 0.099737 -473.871400 -473.863101 -473.862157 -473.904628 29.346 -1480.028295 -1487.263473 -1494.967401 -1384.231516 26831 gdb_26832 Cc1cc([nH]c1O)C=O 3.52756 1.111760 0.849830 4.6618 80.77 -0.2033 -0.0321 0.1712 1296.8574 0.123985 -437.949347 -437.940531 -437.939587 -437.983367 31.735 -1665.273972 -1673.962461 -1682.852381 -1556.859242 26832 gdb_26833 Cc1c([nH]c(n1)C=O)O 3.44552 1.124870 0.852510 6.0695 77.14 -0.2170 -0.0486 0.1684 1276.3273 0.111774 -453.996511 -453.987753 -453.986809 -454.030729 30.927 -1546.265635 -1554.101340 -1562.398264 -1444.352526 26833 gdb_26834 c1c([nH]c(c1N)N)C=O 3.61675 1.109780 0.853830 4.2063 82.64 -0.1895 -0.0278 0.1616 1283.1788 0.126126 -434.116792 -434.108197 -434.107253 -434.149825 32.166 -1609.472106 -1618.298648 -1627.188568 -1500.077835 26834 gdb_26835 c1c(oc(c1N)N)C=O 3.63255 1.125460 0.863610 5.5150 79.07 -0.1998 -0.0381 0.1616 1260.7638 0.113173 -453.981257 -453.972811 -453.971867 -454.014261 31.168 -1536.693612 -1544.725100 -1553.022024 -1434.018707 26835 gdb_26836 C(=O)c1[nH]c(c(n1)N)N 3.59463 1.117740 0.856890 6.1896 79.90 -0.1991 -0.0437 0.1554 1265.9648 0.113933 -450.167783 -450.159177 -450.158233 -450.201015 31.311 -1492.865246 -1500.795705 -1509.092629 -1389.973223 26836 gdb_26837 C(=O)c1nc(c(o1)N)N 3.57272 1.174770 0.888510 4.8327 75.61 -0.2108 -0.0579 0.1530 1217.5890 0.101453 -470.042383 -470.034028 -470.033084 -470.075458 30.145 -1426.446556 -1433.645967 -1441.349895 -1330.193578 26837 gdb_26838 c1c([nH]c(c1O)N)C=O 3.61439 1.080560 0.833700 4.5901 79.39 -0.1899 -0.0327 0.1573 1285.7018 0.112664 -453.987763 -453.978943 -453.977998 -454.021146 32.008 -1540.776186 -1548.572985 -1556.869282 -1438.339107 26838 gdb_26839 c1c(oc(c1O)N)C=O 3.62034 1.132140 0.864680 5.0246 75.49 -0.1999 -0.0421 0.1578 1236.0337 0.100018 -473.856238 -473.847729 -473.846785 -473.889464 30.710 -1470.514003 -1477.617405 -1485.321333 -1374.715969 26839 gdb_26840 C(=O)c1[nH]c(c(n1)O)N 3.57211 1.128900 0.860140 5.4993 75.59 -0.2036 -0.0503 0.1533 1241.2200 0.101559 -470.048406 -470.040078 -470.039134 -470.081361 30.274 -1430.226043 -1437.442396 -1445.146324 -1333.897764 26840 gdb_26841 C(=O)c1nc(c(o1)N)O 3.55833 1.160670 0.876030 5.4022 73.61 -0.2052 -0.0633 0.1420 1209.3612 0.088698 -489.917415 -489.909253 -489.908309 -489.950156 29.444 -1360.298950 -1366.730917 -1373.841849 -1270.573948 26841 gdb_26842 c1c([nH]c(c1N)O)C=O 3.72905 1.105490 0.856580 4.6182 76.87 -0.2029 -0.0328 0.1701 1260.7497 0.114065 -453.996124 -453.987971 -453.987027 -454.028775 30.554 -1546.022789 -1554.238137 -1562.535061 -1443.126373 26842 gdb_26843 C(=O)c1[nH]c(c(n1)N)O 3.66381 1.116330 0.859510 4.8618 73.22 -0.2174 -0.0496 0.1677 1242.1075 0.101777 -470.046080 -470.037884 -470.036940 -470.078951 29.843 -1428.766457 -1436.065642 -1443.769570 -1332.385467 26843 gdb_26844 c1c([nH]c(c1O)O)C=O 3.67388 1.115840 0.856940 4.3161 73.38 -0.1995 -0.0354 0.1640 1236.4676 0.100668 -473.870117 -473.861789 -473.860845 -473.903033 30.500 -1479.223201 -1486.440182 -1494.144110 -1383.230639 26844 gdb_26845 C(=O)c1[nH]c(c(n1)O)O 3.60209 1.132230 0.861450 4.9599 70.80 -0.2064 -0.0506 0.1558 1217.3019 0.088954 -489.924668 -489.916579 -489.915635 -489.957273 29.465 -1364.850273 -1371.328048 -1378.438980 -1275.039930 26845 gdb_26846 CC1=C(C)C=CC(=N)O1 2.85604 1.434820 0.966450 3.8274 86.96 -0.2030 -0.0387 0.1643 1211.8876 0.147314 -401.998771 -401.989900 -401.988955 -402.032661 32.662 -1832.621209 -1843.052919 -1853.128203 -1711.009965 26846 gdb_26847 Cc1ccc(=O)[nH]c1C 2.92240 1.377350 0.947170 4.7518 84.68 -0.2038 -0.0333 0.1704 1223.0035 0.148302 -402.036872 -402.028003 -402.027059 -402.071387 32.351 -1856.529930 -1866.962894 -1877.038806 -1735.310879 26847 gdb_26848 Cc1ccc(=O)oc1C 2.88206 1.429010 0.966750 4.8749 81.07 -0.2240 -0.0506 0.1734 1191.7099 0.134973 -421.903391 -421.894514 -421.893570 -421.939323 31.678 -1785.040339 -1794.579731 -1804.062647 -1671.448033 26848 gdb_26849 CC1=C(C)C=NC(=N)O1 2.95938 1.457080 0.988320 4.8934 81.82 -0.2201 -0.0607 0.1594 1176.3842 0.135478 -418.050802 -418.041914 -418.040970 -418.085547 31.570 -1716.666959 -1726.198820 -1735.681736 -1601.969609 26849 gdb_26850 Cc1cnc(=O)[nH]c1C 3.00844 1.403310 0.968410 6.7688 79.61 -0.2229 -0.0489 0.1740 1186.6146 0.136571 -418.089292 -418.080618 -418.079674 -418.123507 31.235 -1740.819780 -1750.485929 -1759.968845 -1625.789850 26850 gdb_26851 Cc1cnc(=O)oc1C 2.97411 1.450080 0.986730 6.3635 76.07 -0.2460 -0.0709 0.1751 1157.5685 0.123171 -437.955124 -437.946451 -437.945507 -437.989294 30.711 -1668.899091 -1677.677314 -1686.567234 -1560.578487 26851 gdb_26852 CC1=C(C)N=CC(=N)O1 2.88315 1.477970 0.989030 2.3152 83.52 -0.2183 -0.0637 0.1546 1176.1720 0.135384 -418.041014 -418.032268 -418.031324 -418.074924 31.737 -1710.524901 -1720.145869 -1729.628785 -1595.303581 26852 gdb_26853 Cc1c(ncc(=O)[nH]1)C 2.94469 1.417100 0.968230 4.6736 81.47 -0.2169 -0.0541 0.1627 1187.2592 0.136217 -418.081247 -418.072503 -418.071559 -418.115481 31.530 -1735.771470 -1745.393693 -1754.876609 -1620.753463 26853 gdb_26854 Cc1c(oc(=O)cn1)C 2.89746 1.472740 0.988360 3.8543 77.74 -0.2383 -0.0746 0.1636 1156.2523 0.123042 -437.946147 -437.937510 -437.936566 -437.980153 30.818 -1663.265943 -1672.066756 -1680.956676 -1554.842428 26854 gdb_26855 CC1=C(N)C=CC(=N)O1 2.90560 1.445900 0.972970 4.4331 83.91 -0.1872 -0.0377 0.1495 1178.3931 0.136453 -418.043284 -418.034668 -418.033724 -418.076488 32.434 -1711.949346 -1721.651890 -1731.134806 -1596.285005 26855 gdb_26856 Cc1c(ccc(=O)[nH]1)N 2.98148 1.385620 0.954090 4.9679 81.79 -0.1896 -0.0319 0.1577 1189.2148 0.137581 -418.082125 -418.073609 -418.072665 -418.115160 32.089 -1736.322423 -1746.087718 -1755.570634 -1620.552033 26856 gdb_26857 Cc1c(ccc(=O)o1)N 2.94851 1.437660 0.973810 5.5150 78.24 -0.2024 -0.0494 0.1530 1157.4941 0.124198 -437.948026 -437.939534 -437.938590 -437.981322 31.452 -1664.445032 -1673.336835 -1682.226755 -1555.575986 26857 gdb_26858 CC1=C(N)C=NC(=N)O1 2.96600 1.477480 0.994190 5.4643 79.24 -0.2033 -0.0584 0.1449 1144.3886 0.124668 -434.093879 -434.085291 -434.084347 -434.127557 31.378 -1595.093993 -1603.924927 -1612.814847 -1486.104464 26858 gdb_26859 Cc1c(cnc(=O)[nH]1)N 3.02989 1.417200 0.974670 6.4609 76.85 -0.2105 -0.0508 0.1597 1154.7484 0.125787 -434.133834 -434.125426 -434.124481 -434.166990 30.981 -1620.166115 -1629.110000 -1637.999293 -1510.849027 26859 gdb_26860 Cc1c(cnc(=O)o1)N 3.00210 1.467870 0.993340 6.9716 73.65 -0.2190 -0.0683 0.1507 1124.6544 0.112039 -453.998607 -453.990043 -453.989099 -454.032711 30.608 -1547.580894 -1555.538335 -1563.835259 -1445.596248 26860 gdb_26861 CC1=C(N)N=CC(=N)O1 2.96487 1.485350 0.998550 2.9677 81.11 -0.1974 -0.0653 0.1321 1141.1223 0.124616 -434.089769 -434.081310 -434.080365 -434.122859 31.426 -1592.514931 -1601.426813 -1610.316106 -1483.156427 26861 gdb_26862 Cc1c(ncc(=O)[nH]1)N 3.00092 1.430810 0.977090 4.6850 79.18 -0.1966 -0.0538 0.1428 1152.2989 0.125828 -434.131536 -434.123282 -434.122338 -434.164230 31.063 -1618.724099 -1627.764621 -1636.654541 -1509.117102 26862 gdb_26863 Cc1c(ncc(=O)o1)N 2.98602 1.480120 0.998030 4.3135 75.57 -0.2121 -0.0753 0.1368 1120.7298 0.112410 -453.995733 -453.987481 -453.986537 -454.028594 30.451 -1545.777433 -1553.930657 -1562.227581 -1443.012794 26863 gdb_26864 Cc1ccc(=O)[nH]c1N 3.04738 1.381810 0.957220 5.6009 82.22 -0.1894 -0.0180 0.1714 1188.0433 0.137633 -418.089514 -418.081112 -418.080168 -418.122195 32.235 -1740.959087 -1750.795918 -1760.278834 -1624.966558 26864 gdb_26865 Cc1c([nH]c(=O)cn1)N 3.06925 1.422360 0.978740 5.7943 79.57 -0.2007 -0.0407 0.1600 1152.3245 0.125483 -434.133569 -434.125281 -434.124337 -434.166198 31.424 -1619.999825 -1629.019012 -1637.908932 -1510.352040 26865 gdb_26866 Cc1cnc(=O)[nH]c1N 3.10199 1.415400 0.978400 7.8177 77.21 -0.2108 -0.0311 0.1797 1152.0234 0.125954 -434.145337 -434.137082 -434.136138 -434.177947 31.238 -1627.384351 -1636.424245 -1645.314165 -1517.724643 26866 gdb_26867 CC1=C(N)OC(=N)C=C1 3.03231 1.429300 0.978040 4.7742 84.90 -0.1832 -0.0243 0.1589 1176.0418 0.136454 -418.054181 -418.045613 -418.044669 -418.087301 32.547 -1718.787312 -1728.519976 -1738.002892 -1603.070259 26867 gdb_26868 CC1=C(N)OC(=N)C=N1 3.04427 1.473430 0.999780 4.7954 82.14 -0.1961 -0.0474 0.1486 1140.6554 0.124340 -434.098771 -434.090307 -434.089363 -434.131892 31.705 -1598.163767 -1607.072512 -1615.962432 -1488.824716 26868 gdb_26869 CC1=C(N)OC(=N)N=C1 3.09712 1.464830 1.001030 5.7536 79.89 -0.2023 -0.0376 0.1647 1139.8356 0.124964 -434.111859 -434.103403 -434.102459 -434.144959 31.490 -1606.376604 -1615.290370 -1624.180290 -1497.024376 26869 gdb_26870 Cc1ccc(=O)oc1N 3.06729 1.420900 0.977500 5.4900 79.25 -0.1991 -0.0343 0.1649 1156.3095 0.124328 -437.961551 -437.953196 -437.952251 -437.994312 31.624 -1672.932091 -1681.909863 -1690.799155 -1563.727328 26870 gdb_26871 Cc1c(oc(=O)cn1)N 3.08247 1.465290 0.999850 5.1589 76.84 -0.2104 -0.0591 0.1514 1120.6613 0.112112 -454.003797 -453.995536 -453.994592 -454.036547 30.853 -1550.837665 -1558.985242 -1567.282166 -1448.003373 26871 gdb_26872 Cc1cnc(=O)oc1N 3.11377 1.450760 0.995950 7.4673 74.14 -0.2227 -0.0464 0.1762 1123.6777 0.112231 -454.018492 -454.010003 -454.009058 -454.051547 31.044 -1560.058910 -1568.063415 -1576.359711 -1457.416008 26872 gdb_26873 CC1=C(O)C=CC(=N)O1 2.95402 1.444850 0.976530 3.3914 79.97 -0.1951 -0.0453 0.1497 1154.4067 0.123552 -437.921739 -437.913138 -437.912193 -437.955056 31.687 -1647.949703 -1656.773107 -1665.662400 -1539.093834 26873 gdb_26874 Cc1c(ccc(=O)[nH]1)O 2.98663 1.394490 0.956300 4.1741 77.98 -0.1938 -0.0380 0.1559 1165.7765 0.124509 -437.961399 -437.952743 -437.951799 -437.996148 31.421 -1672.836710 -1681.625601 -1690.515521 -1564.879434 26874 gdb_26875 Cc1c(ccc(=O)o1)O 2.98552 1.439310 0.977060 4.9022 74.51 -0.2119 -0.0573 0.1546 1133.8458 0.111188 -457.826420 -457.817843 -457.816899 -457.860495 30.713 -1600.407111 -1608.357023 -1616.653947 -1498.764458 26875 gdb_26876 Cc1c(cnc(=O)[nH]1)O 3.04024 1.426310 0.976760 5.7279 73.30 -0.2123 -0.0571 0.1552 1131.3781 0.112779 -454.011902 -454.003450 -454.002506 -454.045871 30.320 -1555.923626 -1563.951348 -1572.248272 -1453.854267 26876 gdb_26877 CC1=C(O)N=CC(=N)N1 2.98842 1.445930 0.980410 1.7571 81.40 -0.1834 -0.0544 0.1290 1150.2724 0.125335 -434.109593 -434.101287 -434.100343 -434.142561 31.255 -1604.954669 -1613.962561 -1622.852481 -1495.519609 26877 gdb_26878 CC1=C(O)N=CC(=N)O1 2.97491 1.496670 1.001920 2.3195 77.37 -0.2054 -0.0731 0.1323 1117.5547 0.112135 -453.971437 -453.963244 -453.962300 -454.004371 30.335 -1530.531474 -1538.721721 -1547.018645 -1427.812643 26878 gdb_26879 Cc1c(ncc(=O)[nH]1)O 3.00359 1.442690 0.980540 3.4457 75.16 -0.2045 -0.0619 0.1427 1128.6436 0.113320 -454.014286 -454.006227 -454.005283 -454.047127 29.977 -1557.419607 -1565.693941 -1573.990865 -1454.642418 26879 gdb_26880 Cc1c(ncc(=O)o1)O 2.99545 1.491040 1.001700 3.1961 71.77 -0.2230 -0.0835 0.1395 1097.2601 0.099942 -473.877379 -473.869391 -473.868447 -473.910122 29.308 -1483.780171 -1491.210505 -1498.914433 -1387.679050 26880 gdb_26881 CC1=C(O)NC(=N)C=N1 3.05549 1.430950 0.980830 2.5774 81.11 -0.1930 -0.0421 0.1509 1154.6183 0.124681 -434.103964 -434.095352 -434.094407 -434.137412 31.645 -1601.422421 -1610.238295 -1619.127587 -1492.288566 26881 gdb_26882 Cc1ccc(=O)[nH]c1O 3.08667 1.379920 0.959260 3.8335 77.56 -0.1989 -0.0252 0.1737 1168.2699 0.124595 -437.964759 -437.956205 -437.955260 -437.998530 31.344 -1674.945140 -1683.798037 -1692.687330 -1566.374161 26882 gdb_26883 CC1=C(O)OC(=N)C=C1 3.03431 1.434900 0.980130 2.6486 79.96 -0.1968 -0.0332 0.1636 1156.7979 0.124187 -437.933104 -437.924762 -437.923818 -437.966230 31.191 -1655.081343 -1664.067272 -1672.957192 -1546.105620 26883 gdb_26884 CC1=C(O)OC(=N)C=N1 3.04389 1.479620 1.001830 3.1022 76.89 -0.2107 -0.0574 0.1533 1121.6509 0.112044 -453.976380 -453.968150 -453.967206 -454.009408 30.365 -1533.633251 -1541.800281 -1550.097205 -1430.973406 26884 gdb_26885 CC1=C(O)OC(=N)N=C1 3.12267 1.465890 1.003790 3.4897 74.98 -0.2170 -0.0510 0.1660 1120.5253 0.112761 -453.988942 -453.980747 -453.979803 -454.022842 29.709 -1541.516019 -1549.705012 -1558.001936 -1439.403362 26885 gdb_26886 Cc1ccc(=O)oc1O 3.07032 1.425630 0.979500 3.4410 74.28 -0.2148 -0.0459 0.1689 1137.4085 0.112053 -457.840014 -457.831798 -457.830854 -457.873950 30.079 -1608.937469 -1617.113911 -1625.410835 -1507.207592 26886 gdb_26887 Cc1c(oc(=O)cn1)O 3.08132 1.470980 1.001850 2.8725 71.61 -0.2274 -0.0718 0.1556 1102.0534 0.099873 -473.880674 -473.872625 -473.871681 -473.913904 29.272 -1485.847813 -1493.239869 -1500.943797 -1390.052289 26887 gdb_26888 Cc1cnc(=O)oc1O 3.13910 1.448820 0.997420 5.0528 69.58 -0.2394 -0.0623 0.1771 1105.5929 0.100134 -473.895053 -473.886948 -473.886004 -473.928248 29.219 -1494.870765 -1502.227681 -1509.931609 -1399.053278 26888 gdb_26889 NC1=C(N)C=CC(=N)O1 3.08360 1.436520 0.985690 4.4205 81.50 -0.1823 -0.0243 0.1580 1143.4764 0.126037 -434.100255 -434.092099 -434.091155 -434.132611 31.807 -1599.094990 -1608.197008 -1617.086928 -1489.275895 26889 gdb_26890 c1cc(=O)[nH]c(c1N)N 3.10823 1.387070 0.964790 5.1764 78.64 -0.1888 -0.0188 0.1700 1155.0988 0.127212 -434.136711 -434.128690 -434.127746 -434.168879 31.399 -1621.971458 -1631.158190 -1640.048110 -1512.034391 26890 gdb_26891 c1cc(=O)oc(c1N)N 3.12267 1.426980 0.984840 5.5015 75.79 -0.1970 -0.0341 0.1629 1124.0158 0.113724 -454.007553 -453.999489 -453.998545 -454.039876 30.999 -1553.194589 -1561.465785 -1569.762709 -1450.092350 26891 gdb_26892 NC1=C(N)C=NC(=N)O1 3.16295 1.469560 1.008930 5.5772 76.17 -0.2013 -0.0361 0.1652 1107.4526 0.114335 -450.157542 -450.149343 -450.148398 -450.190272 30.904 -1486.438927 -1494.624782 -1502.921078 -1383.231894 26892 gdb_26893 c1c(c([nH]c(=O)n1)N)N 3.17801 1.418640 0.986410 7.1939 73.41 -0.2097 -0.0307 0.1790 1119.0969 0.115465 -450.192010 -450.184065 -450.183121 -450.224261 30.459 -1508.067907 -1516.413149 -1524.710073 -1404.560297 26893 gdb_26894 NC1=C(N)C=NC(=O)O1 3.00319 1.226030 0.878520 5.4853 72.19 -0.2166 -0.0401 0.1765 1219.5022 0.101318 -470.071282 -470.062458 -470.061514 -470.105202 31.817 -1444.580939 -1451.486048 -1459.189976 -1348.858206 26894 gdb_26895 NC1=C(N)N=CC(=N)O1 3.10590 1.483220 1.009610 3.8719 78.84 -0.1941 -0.0486 0.1455 1106.7805 0.114061 -450.148791 -450.140727 -450.139783 -450.181217 30.848 -1480.947595 -1489.218164 -1497.515088 -1377.549800 26895 gdb_26896 c1c(=O)[nH]c(c(n1)N)N 3.14148 1.430520 0.988500 4.9298 76.30 -0.1966 -0.0423 0.1543 1117.8565 0.115200 -450.184834 -450.176911 -450.175967 -450.217025 30.481 -1503.564902 -1511.923950 -1520.220874 -1400.019642 26896 gdb_26897 c1c(=O)oc(c(n1)N)N 3.14920 1.474010 1.009380 4.6734 73.73 -0.2058 -0.0601 0.1456 1086.9681 0.101697 -470.053905 -470.045951 -470.045006 -470.086290 30.032 -1433.676715 -1441.127757 -1448.831057 -1336.990756 26897 gdb_26898 NC1=C(O)C=CC(=N)O1 3.08758 1.443820 0.987340 4.0676 77.53 -0.1841 -0.0293 0.1548 1120.5076 0.112982 -453.975497 -453.967390 -453.966446 -454.007827 31.294 -1533.079161 -1541.323374 -1549.620298 -1429.981314 26898 gdb_26899 c1cc(=O)[nH]c(c1O)N 3.11805 1.393460 0.966640 4.8980 74.77 -0.1897 -0.0237 0.1660 1131.8794 0.114087 -454.012349 -454.004332 -454.003388 -454.044540 30.969 -1556.204122 -1564.504811 -1572.801735 -1453.019052 26899 gdb_26900 c1cc(=O)oc(c1O)N 3.12822 1.434010 0.986610 4.9408 72.03 -0.1994 -0.0395 0.1599 1101.0104 0.100728 -473.882808 -473.874836 -473.873892 -473.915034 30.431 -1487.186917 -1494.627292 -1502.331220 -1390.761374 26900 gdb_26901 NC1=C(O)C=NC(=N)O1 3.16551 1.477630 1.011090 5.1638 72.48 -0.2030 -0.0428 0.1602 1084.5468 0.101445 -470.031289 -470.023282 -470.022338 -470.063800 30.209 -1419.484971 -1426.902755 -1434.606683 -1322.878078 26901 gdb_26902 c1c(c([nH]c(=O)n1)N)O 3.18885 1.425120 0.988260 7.1792 69.76 -0.2100 -0.0365 0.1735 1096.2818 0.102354 -470.066316 -470.058409 -470.057465 -470.098540 29.999 -1441.464729 -1448.945264 -1456.649192 -1344.677741 26902 gdb_26903 c1c(c(oc(=O)n1)N)O 3.19010 1.460250 1.004760 6.8807 66.98 -0.2215 -0.0520 0.1696 1069.3618 0.088567 -489.938225 -489.930119 -489.929175 -489.970798 29.907 -1373.357412 -1379.824520 -1386.935452 -1283.526989 26903 gdb_26904 NC1=C(O)N=CC(=N)N1 3.11751 1.449720 0.990800 2.9877 79.47 -0.1716 -0.0418 0.1297 1115.7824 0.114435 -450.159820 -450.151756 -450.150812 -450.192030 31.229 -1487.868392 -1496.138961 -1504.435885 -1384.335055 26904 gdb_26905 NC1=C(O)N=CC(=N)O1 3.09888 1.498670 1.010990 3.5680 76.44 -0.1841 -0.0556 0.1285 1083.8093 0.101064 -470.027317 -470.019319 -470.018375 -470.059588 30.493 -1416.992506 -1424.415937 -1432.119865 -1320.235010 26905 gdb_26906 c1c(=O)[nH]c(c(n1)O)N 3.14120 1.444280 0.990480 4.7594 73.31 -0.1890 -0.0486 0.1403 1094.3972 0.102377 -470.064944 -470.057152 -470.056207 -470.096914 30.016 -1440.603787 -1448.156485 -1455.859786 -1343.657411 26906 gdb_26907 c1c(=O)oc(c(n1)O)N 3.15182 1.487140 1.010840 4.5205 71.23 -0.1969 -0.0650 0.1320 1063.9246 0.088767 -489.933377 -489.925559 -489.924614 -489.965428 29.711 -1370.315249 -1376.963079 -1384.073383 -1280.157266 26907 gdb_26908 c1cc(=O)[nH]c(c1N)O 3.19326 1.386950 0.971980 5.4198 73.36 -0.2003 -0.0243 0.1759 1130.5659 0.115282 -454.019225 -454.011688 -454.010744 -454.051028 29.483 -1560.518874 -1569.120767 -1577.417691 -1457.090331 26908 gdb_26909 c1c(=O)[nH]c(c(n1)N)O 3.21902 1.430520 0.995610 4.2777 70.39 -0.2132 -0.0494 0.1638 1094.0120 0.103210 -470.066431 -470.058958 -470.058014 -470.098290 28.626 -1441.536893 -1449.289766 -1456.993694 -1344.520864 26909 gdb_26910 c1c(c([nH]c(=O)n1)O)N 3.15950 1.427190 0.985290 6.5524 69.97 -0.2016 -0.0424 0.1592 1101.3218 0.101863 -470.060370 -470.052038 -470.051094 -470.093594 30.170 -1437.733561 -1444.947404 -1452.651332 -1341.574081 26910 gdb_26911 NC1=C(O)OC(=N)C=C1 3.06817 1.447240 0.985860 3.2475 76.66 -0.1837 -0.0338 0.1499 1124.4067 0.113188 -453.975070 -453.966866 -453.965922 -454.007619 31.099 -1532.811214 -1540.994559 -1549.291483 -1429.850793 26911 gdb_26912 NC1=C(O)OC(=N)C=N1 3.08243 1.495930 1.008480 3.3160 74.90 -0.1857 -0.0583 0.1274 1088.7580 0.100990 -470.021675 -470.013556 -470.012612 -470.054207 30.375 -1413.452100 -1420.799603 -1428.503531 -1316.858384 26912 gdb_26913 NC1=C(O)OC(=N)N=C1 3.13208 1.481540 1.009990 3.8643 71.39 -0.2086 -0.0514 0.1572 1089.0646 0.101850 -470.029764 -470.021775 -470.020831 -470.062570 29.547 -1418.528020 -1425.957099 -1433.661027 -1322.106242 26913 gdb_26914 c1cc(=O)oc(c1N)O 3.10973 1.437810 0.985570 3.9008 71.31 -0.1980 -0.0463 0.1517 1104.6410 0.101131 -473.882231 -473.874262 -473.873317 -473.914619 29.980 -1486.824845 -1494.267101 -1501.970402 -1390.500958 26914 gdb_26915 c1c(=O)oc(c(n1)N)O 3.12955 1.486190 1.008930 3.5720 70.04 -0.1996 -0.0714 0.1283 1068.6780 0.088971 -489.927007 -489.919235 -489.918290 -489.959152 29.223 -1366.318016 -1372.994712 -1380.105017 -1276.219019 26915 gdb_26916 c1c(c(oc(=O)n1)O)N 3.15474 1.464650 1.003870 5.5348 66.27 -0.2239 -0.0632 0.1607 1073.7912 0.089122 -489.935828 -489.927843 -489.926898 -489.968665 29.057 -1371.853273 -1378.396310 -1385.506614 -1282.188512 26916 gdb_26917 OC1=C(O)C=CC(=N)O1 3.08583 1.453500 0.988090 3.0876 72.25 -0.1884 -0.0386 0.1499 1100.9612 0.100320 -473.852313 -473.844227 -473.843283 -473.884761 30.416 -1468.051030 -1475.419869 -1483.123797 -1371.764794 26917 gdb_26918 c1cc(=O)[nH]c(c1O)O 3.10943 1.401030 0.965850 2.9692 70.82 -0.1882 -0.0312 0.1570 1114.1375 0.100366 -473.881499 -473.872879 -473.871934 -473.915848 30.642 -1486.365508 -1493.399256 -1501.102557 -1391.272167 26918 gdb_26919 c1cc(=O)oc(c1O)O 3.12884 1.443620 0.987840 3.2855 67.06 -0.2046 -0.0514 0.1532 1081.2487 0.088367 -493.759471 -493.751711 -493.750767 -493.791561 29.231 -1422.062778 -1428.747632 -1435.858564 -1332.289458 26919 gdb_26920 OC1=C(O)C=NC(=N)N1 3.15820 1.438960 0.988960 4.8239 71.46 -0.1884 -0.0413 0.1472 1098.2167 0.101429 -470.033593 -470.025334 -470.024389 -470.066399 30.466 -1420.930752 -1428.190404 -1435.893704 -1324.508974 26920 gdb_26921 OC1=C(O)N=CC(=N)N1 3.15878 1.453310 0.995360 2.6482 73.66 -0.1808 -0.0476 0.1332 1093.8836 0.101989 -470.038526 -470.030675 -470.029731 -470.070715 29.947 -1424.026254 -1431.541929 -1439.245857 -1327.217303 26921 gdb_26922 OC1=C(O)N=CC(=N)O1 3.07711 1.507110 1.011630 1.6689 70.77 -0.1970 -0.0655 0.1315 1066.3061 0.088549 -489.899749 -489.891986 -489.891042 -489.931907 29.221 -1349.213376 -1355.895719 -1363.006651 -1259.122536 26922 gdb_26923 Cc1c[nH]c(c1C=O)C 2.25818 1.626890 0.956780 5.4062 83.66 -0.2139 -0.0218 0.1921 1211.1437 0.147138 -402.018459 -402.009134 -402.008189 -402.053192 33.337 -1844.975606 -1855.122427 -1865.197711 -1723.893352 26923 gdb_26924 Cc1coc(c1C=O)C 2.17104 1.686990 0.960640 2.7733 78.56 -0.2290 -0.0447 0.1842 1193.6742 0.134648 -421.886194 -421.877208 -421.876264 -421.920047 32.023 -1774.249067 -1783.720060 -1793.202976 -1659.352169 26924 gdb_26925 Cc1c(c(c[nH]1)N)C=O 2.34021 1.638950 0.971080 4.9519 81.25 -0.1829 -0.0221 0.1608 1172.0621 0.136710 -418.067946 -418.059093 -418.058148 -418.101459 32.975 -1727.424973 -1736.978797 -1746.461086 -1611.954532 26925 gdb_26926 Cc1c(c(co1)N)C=O 2.38611 1.633870 0.976910 2.3777 76.28 -0.1987 -0.0416 0.1570 1151.8947 0.124080 -437.935413 -437.926810 -437.925865 -437.968684 31.723 -1656.530261 -1665.352410 -1674.241703 -1547.645527 26926 gdb_26927 Cc1c(c(c[nH]1)O)C=O 2.45185 1.624000 0.982960 5.5174 76.74 -0.1998 -0.0357 0.1641 1142.8283 0.124735 -437.949904 -437.941483 -437.940539 -437.983421 30.991 -1665.623494 -1674.559850 -1683.449770 -1556.893127 26927 gdb_26928 Cc1c[nH]c(c1C=O)N 2.33708 1.656010 0.976270 4.3772 80.33 -0.1879 -0.0150 0.1729 1167.6197 0.136853 -418.073426 -418.064754 -418.063810 -418.106255 32.813 -1730.863722 -1740.531126 -1750.014042 -1614.964065 26928 gdb_26929 Cc1c[nH]c(c1C=O)O 2.49009 1.631850 0.991860 3.6341 75.28 -0.2030 -0.0286 0.1743 1136.0659 0.124766 -437.957865 -437.949732 -437.948788 -437.990355 30.543 -1670.619093 -1679.736171 -1688.626091 -1561.244275 26929 gdb_26930 Cc1coc(c1C=O)N 2.36392 1.669630 0.984940 2.4952 75.80 -0.1983 -0.0240 0.1743 1145.4120 0.124084 -437.945400 -437.936894 -437.935950 -437.978195 31.698 -1662.797194 -1671.680211 -1680.570131 -1553.613765 26930 gdb_26931 c1c(c(c([nH]1)N)C=O)N 2.36567 1.657680 0.977440 5.0409 77.61 -0.1735 -0.0150 0.1585 1138.8070 0.125662 -434.114688 -434.105974 -434.105030 -434.147500 33.070 -1608.151827 -1616.903695 -1625.793615 -1498.618876 26931 gdb_26932 c1c(c(c(o1)N)C=O)N 2.38962 1.694410 0.993480 2.6464 72.29 -0.1885 -0.0224 0.1661 1110.3433 0.113284 -453.989911 -453.981598 -453.980654 -454.022342 31.556 -1542.124075 -1550.239022 -1558.535946 -1439.089608 26932 gdb_26933 c1c(c(c([nH]1)N)C=O)O 2.48794 1.639620 0.989990 6.1391 73.38 -0.1868 -0.0276 0.1592 1109.0260 0.113690 -453.996690 -453.988444 -453.987500 -454.029188 31.146 -1546.377959 -1554.534948 -1562.831872 -1443.385534 26933 gdb_26934 c1c(c(c([nH]1)O)C=O)N 2.52417 1.650990 0.999640 4.1321 71.91 -0.1881 -0.0253 0.1628 1101.5663 0.113812 -454.002034 -453.994007 -453.993063 -454.034241 30.550 -1549.731367 -1558.025781 -1566.322705 -1446.556337 26934 gdb_26935 c1c(c(c([nH]1)O)C=O)O 2.50382 1.637990 0.990200 4.6541 68.46 -0.1961 -0.0335 0.1627 1088.5027 0.101297 -473.874218 -473.866273 -473.865328 -473.906450 29.945 -1481.796615 -1489.253932 -1496.957232 -1385.374837 26935 gdb_26936 Cc1c(cc[nH]1)C2CC2 2.89668 1.265600 0.952550 1.8880 87.92 -0.1859 0.0497 0.2357 1279.0181 0.171980 -366.043576 -366.034681 -366.033736 -366.078047 33.465 -1997.069983 -2009.264365 -2020.525642 -1862.708383 26936 gdb_26937 CC1=C(C=CN1)C1CN1 2.84375 1.369770 0.978190 3.6895 82.73 -0.1997 0.0392 0.2389 1212.8429 0.161090 -382.083127 -382.074459 -382.073515 -382.117210 32.275 -1873.284420 -1884.732067 -1895.400975 -1745.056721 26937 gdb_26938 CC1=C(C=CN1)C1CO1 2.96782 1.279500 0.956010 3.4748 80.65 -0.1979 0.0402 0.2381 1230.9041 0.148163 -401.966767 -401.958208 -401.957263 -402.000659 31.591 -1812.538411 -1823.165904 -1833.241188 -1690.928422 26938 gdb_26939 Cc1c(cc[nH]1)N2CC2 2.91266 1.355940 1.003580 1.5508 84.57 -0.1898 0.0484 0.2381 1211.4506 0.160299 -382.075936 -382.067372 -382.066428 -382.109511 32.452 -1868.772003 -1880.284910 -1890.953818 -1740.225529 26939 gdb_26940 Cc1c(cco1)C2CC2 2.98792 1.255490 0.956290 0.7444 83.65 -0.2022 0.0261 0.2283 1259.6387 0.159619 -385.914475 -385.905945 -385.905000 -385.948287 31.951 -1928.328882 -1939.863752 -1950.532033 -1800.291318 26940 gdb_26941 CC1=C(C=CO1)C1CN1 2.91648 1.365550 0.984780 1.3645 78.51 -0.2174 0.0157 0.2331 1191.1576 0.148680 -401.952839 -401.944513 -401.943569 -401.986398 30.823 -1803.798466 -1814.572168 -1824.648080 -1681.979516 26941 gdb_26942 CC1=C(C=CO1)C1CO1 3.06636 1.268140 0.959610 1.7068 76.37 -0.2148 0.0159 0.2307 1211.8651 0.135673 -421.836545 -421.828297 -421.827353 -421.870111 30.152 -1743.093873 -1753.027968 -1762.510884 -1628.016880 26942 gdb_26943 Cc1c(cco1)N2CC2 3.00019 1.343750 1.006890 1.2802 80.39 -0.2065 0.0240 0.2305 1193.2905 0.147797 -401.945684 -401.937401 -401.936457 -401.979086 30.985 -1799.308639 -1810.109324 -1820.185236 -1677.391170 26943 gdb_26944 Cc1c(nc[nH]1)C2CC2 2.96358 1.303280 0.980800 3.4927 84.15 -0.1982 0.0364 0.2345 1237.7040 0.160994 -382.108106 -382.099564 -382.098620 -382.141841 31.923 -1888.958967 -1900.485680 -1911.154588 -1760.512895 26944 gdb_26945 CC1=C(N=CN1)C1CN1 3.00872 1.318700 0.987250 4.7829 80.50 -0.2033 0.0269 0.2302 1205.8766 0.150131 -398.150141 -398.141817 -398.140873 -398.183638 30.766 -1766.732137 -1777.506466 -1787.582378 -1644.514091 26945 gdb_26946 CC1=C(N=CN1)C1CO1 3.07406 1.391790 1.027500 3.4392 75.58 -0.2120 0.0265 0.2384 1141.9229 0.137231 -418.028680 -418.020555 -418.019611 -418.061855 30.045 -1702.785205 -1712.795856 -1722.278772 -1587.102665 26946 gdb_26947 Cc1c(nc[nH]1)N2CC2 2.97541 1.398560 1.033910 2.8573 80.65 -0.2040 0.0337 0.2377 1171.1229 0.149306 -398.143315 -398.135033 -398.134089 -398.176723 30.880 -1762.448760 -1773.249445 -1783.325357 -1640.174867 26947 gdb_26948 Cc1c(nco1)C2CC2 3.06236 1.289330 0.983250 1.6369 79.94 -0.2164 0.0106 0.2270 1220.3072 0.148581 -401.980148 -401.971911 -401.970966 -402.013503 30.536 -1820.935109 -1831.764659 -1841.839944 -1698.988148 26948 gdb_26949 CC1=C(N=CO1)C1CN1 3.11138 1.303280 0.989310 2.4136 76.45 -0.2204 0.0008 0.2211 1189.0363 0.137586 -418.021100 -418.013041 -418.012096 -418.054313 29.446 -1698.028686 -1708.080753 -1717.563042 -1582.369993 26949 gdb_26950 CC1=C(N=CO1)C1CO1 3.10692 1.395070 1.031110 1.2846 71.36 -0.2313 0.0013 0.2326 1123.4603 0.124667 -437.899496 -437.891597 -437.890653 -437.932540 28.737 -1633.992020 -1643.255936 -1652.145856 -1524.964842 26950 gdb_26951 Cc1c(nco1)N2CC2 3.07310 1.381290 1.035760 0.4488 76.54 -0.2228 0.0075 0.2303 1154.8888 0.136776 -418.014112 -418.006078 -418.005134 -418.047305 29.555 -1693.643653 -1703.711408 -1713.194324 -1577.972409 26951 gdb_26952 c1c[nH]c(c1C2CC2)N 2.95099 1.266480 0.957990 1.1360 83.38 -0.1878 0.0541 0.2418 1249.8479 0.161295 -382.088901 -382.080249 -382.079305 -382.122656 33.003 -1876.907657 -1888.365344 -1899.034252 -1748.474135 26952 gdb_26953 NC1=C(C=CN1)C1CN1 2.93389 1.380060 0.993290 3.3182 78.96 -0.1860 0.0471 0.2331 1176.7792 0.150468 -398.128405 -398.120016 -398.119072 -398.161601 31.947 -1753.092601 -1763.826143 -1773.902055 -1630.685675 26953 gdb_26954 NC1=C(C=CN1)C1CO1 3.03019 1.275980 0.959540 2.6243 76.27 -0.1992 0.0413 0.2405 1203.9694 0.137233 -418.011771 -418.003290 -418.002346 -418.045744 31.229 -1692.174655 -1701.961913 -1711.444829 -1576.992868 26954 gdb_26955 c1coc(c1C2CC2)N 2.99279 1.360880 0.988410 1.5173 78.77 -0.1807 0.0390 0.2197 1189.0686 0.148889 -401.960465 -401.952190 -401.951246 -401.993694 31.698 -1808.583849 -1819.389554 -1829.465466 -1686.557822 26955 gdb_26956 NC1=C(C=CO1)C1CN1 3.02049 1.371190 0.996320 2.1093 75.23 -0.1903 0.0308 0.2210 1158.5416 0.137933 -418.000057 -417.991996 -417.991052 -418.032950 30.638 -1684.824014 -1694.874826 -1704.357742 -1568.964518 26956 gdb_26957 NC1=C(C=CO1)C1CO1 3.13170 1.274140 0.967080 2.6014 72.55 -0.2090 0.0180 0.2270 1181.9269 0.124700 -437.882910 -437.874739 -437.873795 -437.916364 29.890 -1623.584156 -1632.677389 -1641.567309 -1514.814256 26957 gdb_26958 c1coc(c1N2CC2)N 3.09835 1.344290 1.012900 1.4311 77.06 -0.1799 0.0358 0.2157 1163.5721 0.137017 -417.992513 -417.984444 -417.983500 -418.025511 30.753 -1680.090087 -1690.135878 -1699.618794 -1564.296478 26958 gdb_26959 NC1=C(N=CN1)C1CO1 3.20833 1.411350 1.048220 3.3204 71.92 -0.1935 0.0353 0.2288 1102.8048 0.126602 -434.075460 -434.067644 -434.066700 -434.108091 29.558 -1583.535904 -1592.851275 -1601.741195 -1473.889374 26959 gdb_26960 c1[nH]c(c(n1)N2CC2)N 3.05380 1.398920 1.039960 2.5135 76.88 -0.1885 0.0394 0.2279 1141.5273 0.138598 -414.187885 -414.179818 -414.178873 -414.220811 30.504 -1641.812665 -1651.859084 -1661.341373 -1525.613686 26960 gdb_26961 c1nc(c(o1)N)C2CC2 3.15590 1.286550 0.986650 2.4698 76.62 -0.1928 0.0199 0.2127 1192.1152 0.137411 -418.024250 -418.016034 -418.015089 -418.057777 30.480 -1700.005340 -1709.958887 -1719.441176 -1584.543684 26961 gdb_26962 NC1=C(N=CO1)C1CN1 3.21340 1.298190 0.991910 3.2595 73.17 -0.1985 0.0111 0.2097 1161.6580 0.126496 -434.065542 -434.057530 -434.056586 -434.098757 29.414 -1577.312270 -1586.504649 -1595.394569 -1468.032205 26962 gdb_26963 NC1=C(N=CO1)C1CO1 3.28959 1.416270 1.056220 1.3107 68.25 -0.1998 0.0151 0.2150 1080.5642 0.113950 -453.948692 -453.941101 -453.940157 -453.981132 28.400 -1516.258782 -1524.826790 -1533.123714 -1413.229962 26963 gdb_26964 c1nc(c(o1)N)N2CC2 3.16595 1.382050 1.041620 1.4016 73.37 -0.1959 0.0166 0.2125 1125.2116 0.125967 -434.059672 -434.051854 -434.050910 -434.092416 29.298 -1573.628792 -1582.942908 -1591.832828 -1464.053171 26964 gdb_26965 c1c[nH]c(c1C2CC2)O 3.02123 1.261600 0.956990 0.9321 79.43 -0.1752 0.0578 0.2330 1230.4175 0.148328 -401.966212 -401.957567 -401.956622 -402.000324 32.566 -1812.190144 -1822.763670 -1832.838955 -1690.718206 26965 gdb_26966 OC1=C(C=CN1)C1CN1 3.01512 1.381800 0.999720 2.3802 74.85 -0.1879 0.0540 0.2419 1153.3288 0.137941 -418.007982 -417.999863 -417.998919 -418.040857 31.045 -1689.797023 -1699.811439 -1709.294355 -1573.926231 26966 gdb_26967 OC1=C(C=CN1)C1CO1 3.10792 1.266880 0.957380 2.2570 72.51 -0.1890 0.0497 0.2387 1186.4476 0.124447 -437.889260 -437.880937 -437.879993 -437.923124 30.678 -1627.568838 -1636.566690 -1645.456610 -1519.056217 26967 gdb_26968 c1c[nH]c(c1N2CC2)O 3.05496 1.355940 1.013620 0.5700 76.27 -0.1754 0.0586 0.2340 1159.6287 0.137113 -418.001369 -417.993293 -417.992349 -418.034220 31.103 -1685.647306 -1695.688705 -1705.171621 -1569.761454 26968 gdb_26969 c1coc(c1N2CC2)O 3.16250 1.328470 1.009390 1.4676 72.50 -0.1925 0.0311 0.2236 1151.1996 0.124045 -437.865895 -437.857830 -437.856886 -437.899159 30.018 -1612.907090 -1622.066839 -1630.956759 -1504.017964 26969 gdb_26970 c1[nH]c(c(n1)C2CC2)O 2.98783 1.414840 1.014260 2.4542 74.38 -0.1948 0.0457 0.2405 1148.2016 0.137724 -418.027585 -418.019547 -418.018603 -418.060533 30.616 -1702.098082 -1712.163327 -1721.646243 -1586.273099 26970 gdb_26971 c1[nH]c(c(n1)N2CC2)O 3.10880 1.396400 1.041730 1.5586 72.56 -0.1908 0.0401 0.2309 1120.7982 0.126147 -434.066353 -434.058589 -434.057645 -434.098947 29.507 -1577.821180 -1587.169181 -1596.059101 -1468.151432 26971 gdb_26972 Cc1c(cc[nH]1)CC#C 2.94506 1.217540 0.955100 2.1178 84.52 -0.1943 0.0421 0.2364 1249.0056 0.147127 -364.821598 -364.812429 -364.811485 -364.856091 33.929 -1858.119410 -1868.364749 -1878.440661 -1737.142577 26972 gdb_26973 Cc1c(cco1)CC#C 3.06090 1.221700 0.949580 0.5193 80.14 -0.2115 0.0184 0.2299 1229.2840 0.134552 -384.691147 -384.682234 -384.681290 -384.725660 32.516 -1788.531172 -1798.048601 -1807.531517 -1674.304454 26973 gdb_26974 Cc1c(nc[nH]1)CC#C 3.05616 1.249400 0.953480 3.5725 80.19 -0.2123 0.0301 0.2424 1219.2460 0.135907 -380.884031 -380.875161 -380.874217 -380.918165 32.498 -1748.692508 -1758.236292 -1767.719208 -1633.867774 26974 gdb_26975 Cc1c(nco1)CC#C 3.21750 1.250200 0.935850 1.4750 75.89 -0.2318 0.0051 0.2369 1205.3447 0.123349 -400.755169 -400.746529 -400.745585 -400.789381 31.177 -1680.101382 -1688.900940 -1697.790860 -1572.063157 26975 gdb_26976 Cc1c(cc[nH]1)CC#N 2.97915 1.230170 0.958880 4.5874 79.43 -0.2081 0.0292 0.2373 1217.1277 0.136956 -380.931618 -380.922825 -380.921881 -380.966101 31.715 -1778.553779 -1788.145881 -1797.628797 -1663.948045 26976 gdb_26977 Cc1c(cco1)CC#N 3.10479 1.233400 0.951270 3.5513 75.20 -0.2258 0.0052 0.2311 1198.5719 0.124318 -400.799756 -400.791205 -400.790261 -400.834201 30.376 -1708.080126 -1716.935533 -1725.825453 -1600.188111 26977 gdb_26978 Cc1c(nc[nH]1)CC#N 3.08605 1.264030 0.957880 4.9912 75.13 -0.2274 0.0174 0.2448 1187.1271 0.125706 -396.993682 -396.985177 -396.984233 -397.027782 30.311 -1668.895326 -1677.778971 -1686.668891 -1560.426630 26978 gdb_26979 Cc1c(nco1)CC#N 3.26200 1.266130 0.938650 2.7737 70.92 -0.2472 -0.0077 0.2396 1173.0629 0.113084 -416.863415 -416.855137 -416.854192 -416.897658 29.058 -1599.422550 -1607.560086 -1615.856383 -1497.781152 26979 gdb_26980 C#CCc1cc[nH]c1N 3.18374 1.243090 0.958780 1.3190 80.54 -0.1870 0.0492 0.2363 1208.3757 0.136412 -380.868416 -380.859541 -380.858597 -380.902140 33.459 -1738.893955 -1748.434602 -1757.917518 -1623.811942 26980 gdb_26981 C#CCc1ccoc1N 3.30390 1.257350 0.959780 0.9955 76.82 -0.1822 0.0366 0.2188 1184.1691 0.123879 -400.740386 -400.731845 -400.730900 -400.773752 32.228 -1670.824916 -1679.686598 -1688.575891 -1562.255819 26981 gdb_26982 C#CCc1c(ocn1)N 3.37442 1.288380 0.960270 2.2167 72.72 -0.1997 0.0181 0.2178 1156.7838 0.112580 -416.803530 -416.795211 -416.794266 -416.836860 30.872 -1561.844173 -1569.955982 -1578.252278 -1459.629860 26982 gdb_26983 c1c[nH]c(c1CC#N)N 3.30799 1.260960 0.950000 3.2020 75.64 -0.1897 0.0353 0.2251 1178.8373 0.126015 -396.977771 -396.969121 -396.968177 -397.011716 31.547 -1658.911030 -1667.703686 -1676.593606 -1550.345071 26983 gdb_26984 c1coc(c1CC#N)N 3.33382 1.284360 0.970510 2.4438 71.84 -0.1951 0.0245 0.2196 1146.5920 0.113578 -416.849487 -416.841294 -416.840350 -416.882718 30.160 -1590.682604 -1598.873479 -1607.170403 -1488.406167 26984 gdb_26985 c1[nH]c(c(n1)CC#N)N 3.37732 1.296690 0.954360 3.5754 71.41 -0.2065 0.0250 0.2315 1148.2178 0.114805 -413.039884 -413.031568 -413.030624 -413.073869 30.045 -1549.283325 -1557.396389 -1565.693313 -1447.119840 26985 gdb_26986 c1nc(c(o1)N)CC#N 3.38018 1.321430 0.976100 1.8953 67.77 -0.2123 0.0062 0.2185 1116.5457 0.102249 -432.912258 -432.904293 -432.903349 -432.945380 28.838 -1481.467800 -1488.912567 -1496.616495 -1385.500339 26986 gdb_26987 C#CCc1cc[nH]c1O 3.45767 1.277630 0.954260 0.3447 76.50 -0.1792 0.0409 0.2201 1175.2852 0.123918 -400.749887 -400.741388 -400.740444 -400.783289 32.416 -1676.786879 -1685.674917 -1694.564837 -1568.240372 26987 gdb_26988 c1c[nH]c(c1CC#N)O 3.43656 1.307930 0.968540 3.0623 71.38 -0.1941 0.0231 0.2172 1137.7474 0.113611 -416.858335 -416.850170 -416.849226 -416.891639 30.353 -1596.234804 -1604.443249 -1612.740173 -1494.004175 26988 gdb_26989 Cc1cc[nH]c1CC#C 3.06337 1.192800 0.878430 1.1785 85.01 -0.1941 0.0452 0.2393 1304.2893 0.147021 -364.822597 -364.813406 -364.812462 -364.857412 33.819 -1858.746291 -1868.977826 -1879.053738 -1737.971517 26989 gdb_26990 Cc1c([nH]cn1)CC#C 3.19164 1.178430 0.888640 2.9780 80.71 -0.2116 0.0338 0.2454 1278.8494 0.135788 -380.884391 -380.875435 -380.874491 -380.919081 32.425 -1748.918411 -1758.408230 -1767.891146 -1634.442572 26990 gdb_26991 Cc1ccoc1CC#C 2.95248 1.246980 0.956110 0.6625 80.39 -0.2136 0.0202 0.2338 1227.7201 0.134571 -384.689881 -384.680949 -384.680004 -384.724526 32.509 -1787.736745 -1797.242252 -1806.724540 -1673.592858 26991 gdb_26992 Cc1c(ocn1)CC#C 2.91187 1.206340 0.949640 1.3180 76.62 -0.2353 0.0037 0.2390 1236.6592 0.123367 -400.753561 -400.744895 -400.743951 -400.787777 31.163 -1679.092347 -1687.875591 -1696.765511 -1571.056633 26992 gdb_26993 Cc1cc[nH]c1CC#N 3.02243 1.200840 0.888330 2.5360 80.00 -0.2104 0.0261 0.2365 1271.6322 0.136753 -380.930456 -380.921614 -380.920670 -380.965239 31.742 -1777.824613 -1787.385968 -1796.868884 -1663.407132 26993 gdb_26994 Cc1c([nH]cn1)CC#N 3.14388 1.185410 0.898260 1.9180 75.78 -0.2285 0.0152 0.2437 1246.9072 0.125488 -396.991459 -396.982869 -396.981925 -397.025972 30.376 -1667.500373 -1676.330680 -1685.220600 -1559.290839 26994 gdb_26995 Cc1ccoc1CC#N 2.76382 1.230690 0.953830 4.3456 75.96 -0.2317 0.0016 0.2334 1226.9288 0.124385 -400.798330 -400.789802 -400.788858 -400.832788 30.347 -1707.185298 -1716.055137 -1724.945057 -1599.301440 26995 gdb_26996 Cc1c(ocn1)CC#N 2.92289 1.209930 0.951070 3.3615 71.75 -0.2521 -0.0128 0.2393 1208.9505 0.113098 -416.860460 -416.852175 -416.851231 -416.894479 29.064 -1597.568261 -1605.701405 -1613.998329 -1495.786301 26996 gdb_26997 C#CCc1c(cc[nH]1)N 3.07542 1.201800 0.889000 1.1255 81.27 -0.1845 0.0464 0.2309 1271.1108 0.136173 -380.866240 -380.857152 -380.856207 -380.900741 33.587 -1737.528495 -1746.935483 -1756.417771 -1622.934057 26997 gdb_26998 C#CCc1c(nc[nH]1)N 3.29951 1.181420 0.890660 2.4898 77.14 -0.1891 0.0351 0.2243 1248.6582 0.125143 -396.931893 -396.923157 -396.922212 -396.965953 32.095 -1630.122172 -1638.860863 -1647.750155 -1521.628376 26998 gdb_26999 C#CCc1c(cco1)N 3.22300 1.271370 0.953660 1.1932 77.05 -0.1894 0.0245 0.2139 1188.8300 0.124035 -400.736279 -400.727751 -400.726807 -400.769731 32.102 -1668.247737 -1677.117576 -1686.007496 -1559.732605 26999 gdb_27000 C#CCc1c(nco1)N 3.30721 1.289100 0.960330 1.6230 72.79 -0.1990 0.0086 0.2076 1159.8671 0.112796 -416.802612 -416.794310 -416.793366 -416.835955 30.766 -1561.268120 -1569.390596 -1577.687520 -1459.061964 27000 gdb_27001 c1c[nH]c(c1N)CC#N 2.99999 1.212750 0.903340 3.8557 76.30 -0.2063 0.0271 0.2334 1237.2969 0.125997 -396.974722 -396.966041 -396.965097 -397.009011 31.393 -1656.997755 -1665.770959 -1674.660879 -1548.647659 27001 gdb_27002 c1[nH]c(c(n1)N)CC#N 3.00102 1.187220 0.935440 2.2064 72.60 -0.2070 0.0109 0.2178 1208.7699 0.114853 -413.039218 -413.030826 -413.029882 -413.073366 30.101 -1548.865404 -1556.930778 -1565.227702 -1446.804203 27002 gdb_27003 c1coc(c1N)CC#N 3.23437 1.294980 0.964990 2.6166 72.10 -0.2031 0.0094 0.2125 1152.4392 0.113723 -416.844523 -416.836340 -416.835396 -416.877829 30.048 -1587.567650 -1595.764800 -1604.061724 -1485.338276 27003 gdb_27004 c1nc(c(o1)CC#N)N 3.32183 1.315480 0.972870 2.4284 67.92 -0.2128 -0.0058 0.2069 1122.5123 0.102461 -432.910010 -432.902068 -432.901124 -432.943160 28.719 -1480.057160 -1487.516360 -1495.220288 -1384.107269 27004 gdb_27005 C#CCc1c(cc[nH]1)O 3.39909 1.273090 0.948610 3.1000 77.13 -0.1841 0.0355 0.2195 1181.8164 0.123801 -400.744373 -400.735744 -400.734799 -400.777932 32.589 -1673.326795 -1682.133256 -1691.022548 -1564.878807 27005 gdb_27006 C#CCc1c(nc[nH]1)O 3.35996 1.178400 0.892860 2.2580 73.11 -0.1971 0.0302 0.2273 1227.2342 0.112886 -416.813278 -416.804899 -416.803955 -416.847179 30.936 -1567.961131 -1576.035289 -1584.332213 -1466.105125 27006 gdb_27007 C#CCc1c(nco1)O 3.07697 1.198020 0.950400 0.4993 69.52 -0.2205 -0.0019 0.2186 1191.7778 0.100280 -436.680278 -436.672111 -436.671167 -436.713821 29.710 -1496.773372 -1504.092010 -1511.795938 -1401.430282 27007 gdb_27008 c1c[nH]c(c1O)CC#N 3.07512 1.206830 0.902030 3.5067 72.49 -0.2012 0.0266 0.2278 1217.1910 0.113330 -416.853359 -416.844853 -416.843909 -416.887420 30.745 -1593.112319 -1601.106784 -1609.403708 -1491.356715 27008 gdb_27009 c1[nH]c(c(n1)O)CC#N 3.26673 1.186010 0.907460 2.2004 68.35 -0.2144 0.0121 0.2265 1194.6240 0.102571 -432.920815 -432.912800 -432.911855 -432.954466 28.882 -1486.837395 -1494.250786 -1501.954087 -1391.201886 27009 gdb_27010 c1nc(c(o1)CC#N)O 3.08337 1.203030 0.953970 3.8321 64.72 -0.2372 -0.0175 0.2198 1162.7787 0.090052 -452.787634 -452.779870 -452.778926 -452.820943 27.558 -1415.536057 -1422.218401 -1429.329333 -1326.423504 27010 gdb_27011 CC1=C(NC(=N)O1)C#C 2.93328 1.327050 0.918920 3.1188 81.06 -0.1930 -0.0175 0.1755 1208.0104 0.111123 -416.812176 -416.803293 -416.802349 -416.845886 32.368 -1567.269616 -1575.027510 -1583.324434 -1465.293756 27011 gdb_27012 Cc1c([nH]c(=O)[nH]1)C#C 2.90098 1.310290 0.907720 3.5459 80.10 -0.1933 -0.0088 0.1844 1211.7392 0.112284 -416.849365 -416.840683 -416.839739 -416.882477 32.195 -1590.606048 -1598.490071 -1606.786995 -1488.254938 27012 gdb_27013 Cc1c([nH]c(=O)o1)C#C 2.94131 1.327330 0.919830 4.3154 75.22 -0.2138 -0.0230 0.1908 1185.8200 0.099671 -436.721149 -436.712743 -436.711799 -436.754127 30.790 -1522.420293 -1529.588956 -1537.292884 -1426.722660 27013 gdb_27014 CC1=C(OC(=N)N1)C#C 2.84350 1.359390 0.925020 3.4957 82.59 -0.1927 -0.0148 0.1779 1203.0720 0.111496 -416.811915 -416.803257 -416.802313 -416.845038 32.130 -1567.105836 -1575.004919 -1583.301843 -1464.761628 27014 gdb_27015 CC1=C(OC(=N)N1)C#N 2.87584 1.360800 0.929070 4.5458 75.77 -0.2184 -0.0378 0.1806 1174.9270 0.101422 -432.914585 -432.906395 -432.905450 -432.947458 29.775 -1482.928014 -1490.231591 -1497.934892 -1386.804303 27015 gdb_27016 CC1=C(OC(=N)O1)C#C 2.88089 1.377150 0.937190 3.6741 77.01 -0.2175 -0.0289 0.1886 1177.0251 0.099182 -436.682335 -436.674104 -436.673160 -436.715165 30.371 -1498.064158 -1505.342635 -1513.046563 -1402.273655 27016 gdb_27017 CC1=C(OC(=N)O1)C#N 2.90954 1.379090 0.941100 2.2705 70.62 -0.2447 -0.0533 0.1914 1149.3237 0.088872 -452.782721 -452.774867 -452.773923 -452.815393 28.228 -1412.453106 -1419.078973 -1426.189905 -1322.940829 27017 gdb_27018 Cc1c(oc(=O)[nH]1)C#C 2.85807 1.359500 0.926610 5.1116 76.26 -0.2122 -0.0213 0.1909 1180.6566 0.099850 -436.719711 -436.711389 -436.710444 -436.752572 30.630 -1521.517935 -1528.739308 -1536.442609 -1425.746884 27018 gdb_27019 Cc1c(oc(=O)o1)C#C 2.89155 1.378230 0.938810 4.8744 71.36 -0.2354 -0.0356 0.1997 1155.4365 0.087341 -456.590556 -456.582543 -456.581599 -456.623263 29.115 -1452.742948 -1459.269669 -1466.380601 -1363.612825 27019 gdb_27020 Cc1c(oc(=O)o1)C#N 2.92110 1.379790 0.942640 3.9431 65.14 -0.2669 -0.0611 0.2058 1128.0918 0.077010 -472.689827 -472.682189 -472.681245 -472.722357 27.008 -1366.432223 -1372.305080 -1378.823016 -1283.568404 27020 gdb_27021 NC1=C(NC(=N)O1)C#C 3.06468 1.324320 0.926680 3.7392 78.08 -0.1795 -0.0008 0.1787 1176.6241 0.100452 -432.859050 -432.850496 -432.849552 -432.891930 32.157 -1448.079301 -1455.154465 -1462.858393 -1351.959983 27021 gdb_27022 C#Cc1c([nH]c(=O)[nH]1)N 3.02720 1.306270 0.914280 4.0871 76.90 -0.1814 0.0025 0.1839 1181.0299 0.101252 -432.895259 -432.886633 -432.885689 -432.928216 32.163 -1470.800775 -1477.830758 -1485.534686 -1374.729774 27022 gdb_27023 C#Cc1c(oc(=O)[nH]1)N 3.07180 1.323920 0.926110 4.3961 72.38 -0.1925 -0.0043 0.1882 1155.7815 0.088569 -452.769255 -452.760854 -452.759910 -452.802125 30.979 -1404.003069 -1410.285689 -1417.396621 -1314.615040 27023 gdb_27024 NC1=C(OC(=N)N1)C#C 2.95744 1.356900 0.932040 4.0641 79.28 -0.1844 -0.0021 0.1823 1171.9991 0.100780 -432.858373 -432.849951 -432.849007 -432.891105 31.816 -1447.654478 -1454.812473 -1462.516401 -1351.442288 27024 gdb_27025 NC1=C(OC(=N)N1)C#N 2.99309 1.359840 0.936510 5.1342 72.44 -0.2089 -0.0216 0.1872 1143.2662 0.090730 -448.962404 -448.954444 -448.953500 -448.994923 29.484 -1364.330695 -1370.889419 -1378.000351 -1274.362220 27025 gdb_27026 NC1=C(OC(=N)O1)C#C 3.00096 1.374680 0.943750 3.9920 74.14 -0.1993 -0.0094 0.1898 1146.8487 0.088236 -452.730575 -452.722443 -452.721499 -452.763171 30.415 -1379.731021 -1386.182441 -1393.293373 -1290.171054 27026 gdb_27027 NC1=C(OC(=N)O1)C#N 3.03024 1.378420 0.948070 3.5464 67.61 -0.2252 -0.0297 0.1955 1118.4327 0.078077 -468.833177 -468.825478 -468.824534 -468.865550 28.205 -1295.510528 -1301.344479 -1307.862415 -1212.188001 27027 gdb_27028 C#Cc1c([nH]c(=O)o1)N 2.97284 1.356790 0.933350 5.7239 73.15 -0.1993 -0.0087 0.1906 1149.9378 0.089006 -452.765887 -452.757734 -452.756790 -452.798449 30.433 -1401.889619 -1408.327861 -1415.438793 -1312.308317 27028 gdb_27029 C#Cc1c(oc(=O)o1)N 3.00993 1.376050 0.945240 5.4257 68.58 -0.2124 -0.0160 0.1964 1125.4041 0.076386 -472.638757 -472.630857 -472.629913 -472.671193 29.170 -1334.385338 -1340.093788 -1346.611724 -1251.462534 27029 gdb_27030 C(#N)c1c(oc(=O)o1)N 3.04002 1.379680 0.949570 5.1518 62.23 -0.2405 -0.0369 0.2036 1097.2245 0.066155 -488.740365 -488.732867 -488.731923 -488.772595 27.047 -1249.541101 -1254.612629 -1260.537569 -1172.866404 27030 gdb_27031 C#Cc1c([nH]c(=O)[nH]1)O 3.10492 1.301930 0.917300 3.7265 72.21 -0.1885 0.0008 0.1894 1159.7940 0.088644 -452.772239 -452.763796 -452.762851 -452.805142 31.164 -1405.875556 -1412.131821 -1419.242125 -1316.508234 27031 gdb_27032 C#Cc1c(oc(=O)[nH]1)O 3.02978 1.335760 0.927050 2.5331 67.72 -0.2044 -0.0078 0.1966 1138.2098 0.076046 -472.643068 -472.634879 -472.633935 -472.675821 29.806 -1337.090530 -1342.617629 -1349.135565 -1254.366646 27032 gdb_27033 C#Cc1c(oc(=O)o1)O 2.97991 1.386920 0.946430 3.6991 64.12 -0.2250 -0.0205 0.2045 1107.6396 0.063728 -492.511222 -492.503455 -492.502511 -492.543681 28.056 -1266.626917 -1271.530272 -1277.455212 -1190.456109 27033 gdb_27034 C(#N)c1c(oc(=O)o1)O 3.00671 1.391100 0.951070 4.5284 57.95 -0.2580 -0.0458 0.2122 1079.7361 0.053646 -508.611044 -508.603779 -508.602834 -508.643170 25.710 -1180.661949 -1184.991133 -1190.322450 -1110.659555 27034 gdb_27035 Cc1c([nH]c(=O)[nH]1)C=O 2.36409 1.462900 0.908810 5.0695 74.90 -0.2149 -0.0525 0.1623 1201.3714 0.113190 -454.033201 -454.024893 -454.023949 -454.066244 30.247 -1569.288940 -1577.407024 -1585.703948 -1466.638508 27035 gdb_27036 Cc1c([nH]c(=O)o1)C=O 2.42228 1.470180 0.920130 3.8652 69.98 -0.2357 -0.0677 0.1680 1176.1346 0.100384 -473.903490 -473.895376 -473.894432 -473.936456 29.085 -1500.165059 -1507.516326 -1515.220254 -1404.203872 27036 gdb_27037 CC1=C(OC(=N)N1)C=O 2.37090 1.490700 0.920500 5.5378 76.95 -0.2149 -0.0534 0.1615 1198.4295 0.112227 -453.991619 -453.983255 -453.982310 -454.024757 30.348 -1543.195861 -1551.278804 -1559.575101 -1440.605042 27037 gdb_27038 CC1=C(OC(=N)O1)C=O 2.43125 1.496700 0.931770 3.8295 71.26 -0.2399 -0.0694 0.1705 1173.0931 0.099656 -473.860228 -473.852167 -473.851222 -473.893188 28.875 -1473.017764 -1480.402290 -1488.105591 -1377.052813 27038 gdb_27039 Cc1c(oc(=O)[nH]1)C=O 2.37832 1.491300 0.921840 7.1364 70.52 -0.2383 -0.0608 0.1775 1177.1479 0.100412 -473.897794 -473.889686 -473.888741 -473.930756 29.021 -1496.590767 -1503.945800 -1511.649101 -1400.627071 27039 gdb_27040 Cc1c(oc(=O)o1)C=O 2.43508 1.499500 0.933420 5.5821 65.56 -0.2632 -0.0764 0.1868 1152.2785 0.087717 -493.767191 -493.759318 -493.758374 -493.800048 27.714 -1426.907148 -1433.521093 -1440.632025 -1337.615127 27040 gdb_27041 C(=O)c1c([nH]c(=O)[nH]1)N 2.43546 1.460530 0.914180 6.0150 71.98 -0.2020 -0.0386 0.1634 1170.0713 0.102168 -470.080804 -470.072629 -470.071685 -470.113533 30.256 -1450.556079 -1457.868442 -1465.572370 -1354.085983 27041 gdb_27042 C(=O)c1c(oc(=O)[nH]1)N 2.49732 1.469530 0.925650 4.9347 67.49 -0.2147 -0.0469 0.1678 1144.9200 0.089400 -489.954750 -489.946764 -489.945820 -489.987387 29.219 -1383.726998 -1390.269407 -1397.380339 -1293.936736 27042 gdb_27043 NC1=C(OC(=N)N1)C=O 2.45747 1.481000 0.925330 6.4498 73.86 -0.2065 -0.0386 0.1679 1167.8730 0.101417 -470.039981 -470.031851 -470.030907 -470.072691 30.136 -1424.939280 -1432.279880 -1439.983808 -1328.457261 27043 gdb_27044 NC1=C(OC(=N)O1)C=O 2.52444 1.486240 0.936080 7.3669 68.75 -0.2230 -0.0486 0.1744 1143.9694 0.088576 -489.909692 -489.901771 -489.900827 -489.942319 28.979 -1355.452698 -1362.035895 -1369.146827 -1265.656160 27044 gdb_27045 C(=O)c1c([nH]c(=O)o1)N 2.46217 1.483190 0.926780 8.0661 67.72 -0.2242 -0.0462 0.1780 1146.5189 0.089511 -489.945878 -489.937979 -489.937034 -489.978438 28.871 -1378.159739 -1384.756741 -1391.867045 -1288.321158 27045 gdb_27046 C(=O)c1c(oc(=O)o1)N 2.52658 1.490860 0.938090 6.8221 63.13 -0.2389 -0.0550 0.1840 1122.1396 0.076765 -509.818485 -509.810768 -509.809823 -509.850977 27.777 -1310.490423 -1316.313079 -1322.830388 -1227.346736 27046 gdb_27047 C(=O)c1c(oc(=O)[nH]1)O 2.51137 1.473270 0.928550 3.4451 62.48 -0.2289 -0.0539 0.1750 1124.4232 0.077106 -509.829171 -509.821476 -509.820532 -509.861647 27.771 -1317.195984 -1323.032445 -1329.550381 -1234.042257 27047 gdb_27048 C(=O)c1c(oc(=O)o1)O 2.54128 1.494450 0.941050 5.5587 58.26 -0.2552 -0.0627 0.1925 1101.9048 0.064399 -529.691225 -529.683758 -529.682814 -529.723620 26.373 -1242.904566 -1247.995547 -1253.920487 -1166.437575 27048 gdb_27049 Cc1c(cc[nH]1)CC=O 2.94823 1.220010 0.941560 3.2375 80.84 -0.2011 -0.0121 0.1890 1241.5280 0.147377 -402.003363 -401.994311 -401.993367 -402.038011 32.555 -1835.502731 -1845.820861 -1855.896773 -1714.367138 27049 gdb_27050 Cc1c(cco1)CC=O 3.01965 1.210250 0.936870 2.2517 76.35 -0.2180 -0.0221 0.1959 1228.0687 0.134756 -421.872116 -421.863310 -421.862365 -421.906700 31.200 -1765.414995 -1774.998940 -1784.481229 -1650.976807 27050 gdb_27051 Cc1c(nc[nH]1)CC=O 2.95849 1.247970 0.953400 3.9497 76.39 -0.2170 -0.0164 0.2006 1211.4817 0.136133 -418.065275 -418.056471 -418.055527 -418.099774 31.151 -1725.748896 -1735.333469 -1744.816385 -1610.897179 27051 gdb_27052 Cc1c(nco1)CC=O 2.94551 1.127820 0.889080 2.7961 72.15 -0.2334 -0.0229 0.2105 1275.4019 0.123263 -437.935553 -437.926871 -437.925927 -437.970667 30.014 -1656.618112 -1665.390688 -1674.280608 -1548.889877 27052 gdb_27053 Cc1c(nc[nH]1)NC=N 3.01473 1.362750 0.972840 1.3115 79.53 -0.1891 0.0270 0.2161 1181.8131 0.138524 -414.235727 -414.227268 -414.226324 -414.269301 31.289 -1671.833951 -1681.634386 -1691.117302 -1556.041597 27053 gdb_27054 Cc1c(nco1)NC=N 3.09067 1.359980 0.958200 1.4173 75.48 -0.2041 0.0037 0.2078 1171.4349 0.125951 -434.106448 -434.098182 -434.097238 -434.140453 29.999 -1602.981153 -1612.014145 -1620.904065 -1494.196820 27054 gdb_27055 Cc1c(cc[nH]1)NC=O 3.04739 1.246940 0.890120 5.1314 80.12 -0.1893 0.0210 0.2102 1257.0000 0.136961 -418.073650 -418.064846 -418.063902 -418.107834 31.932 -1731.004284 -1740.588857 -1750.071773 -1615.954902 27055 gdb_27056 Cc1c(cco1)NC=O 3.16330 1.235860 0.893610 3.4801 75.83 -0.2058 0.0043 0.2101 1237.2819 0.124370 -437.943396 -437.934803 -437.933859 -437.978335 30.427 -1661.539666 -1670.368090 -1679.258010 -1553.701616 27056 gdb_27057 Cc1c(nc[nH]1)NC=O 3.08309 1.365370 0.966110 3.0586 74.90 -0.2041 0.0113 0.2154 1160.2322 0.126287 -434.139358 -434.131080 -434.130135 -434.173107 30.061 -1623.632474 -1632.657936 -1641.547229 -1514.687499 27057 gdb_27058 Cc1c(nco1)NC=O 3.14609 1.367270 0.959170 1.8440 70.73 -0.2208 -0.0100 0.2108 1145.3800 0.113635 -454.009196 -454.001093 -454.000148 -454.044464 28.781 -1554.225586 -1562.472310 -1570.768606 -1452.971362 27058 gdb_27059 CC1=C(OC=N)C=CN1 3.19303 1.135900 0.863670 4.4593 79.38 -0.2021 0.0230 0.2251 1309.6944 0.136209 -418.041161 -418.032292 -418.031347 -418.075565 31.905 -1710.617144 -1720.160929 -1729.643217 -1595.705814 27059 gdb_27060 CC1=C(OC=N)C=CO1 3.29549 1.124290 0.862560 2.7565 75.37 -0.2183 0.0049 0.2232 1294.4124 0.123663 -437.908898 -437.900334 -437.899390 -437.943067 30.446 -1639.891860 -1648.738482 -1657.628402 -1531.570629 27060 gdb_27061 CC1=C(OC=N)N=CN1 3.32633 1.151510 0.859990 4.8743 76.47 -0.2058 0.0179 0.2237 1291.0325 0.125124 -434.107178 -434.098484 -434.097540 -434.142620 30.441 -1603.439235 -1612.203653 -1621.093573 -1495.556632 27061 gdb_27062 CC1=C(OC=N)N=CO1 3.44447 1.137380 0.859630 2.5386 72.49 -0.2237 -0.0075 0.2162 1275.8782 0.112507 -453.975833 -453.967392 -453.966447 -454.010806 29.123 -1533.290004 -1541.324629 -1549.620925 -1431.850664 27062 gdb_27063 Cc1c(cc[nH]1)OC=O 3.18075 1.136310 0.868840 5.4712 73.90 -0.2117 0.0061 0.2178 1279.1185 0.123954 -437.944660 -437.935968 -437.935024 -437.979005 30.862 -1662.332837 -1671.099138 -1679.989058 -1554.122047 27063 gdb_27064 Cc1c(cco1)OC=O 3.27460 1.125110 0.868190 3.2233 69.94 -0.2289 -0.0093 0.2196 1263.6414 0.111306 -457.811708 -457.803280 -457.802336 -457.846009 29.464 -1591.175199 -1599.218609 -1607.515533 -1489.674363 27064 gdb_27065 Cc1c(nc[nH]1)OC=O 3.30380 1.149000 0.865900 6.5287 70.65 -0.2211 0.0063 0.2275 1261.1540 0.112865 -454.009189 -454.000781 -453.999836 -454.043107 29.420 -1554.221194 -1562.276527 -1570.572823 -1452.119832 27065 gdb_27066 Cc1c(nco1)OC=O 3.42741 1.133170 0.863060 3.9955 66.88 -0.2395 -0.0147 0.2247 1248.0499 0.100176 -473.877190 -473.868991 -473.868047 -473.911097 28.157 -1483.661572 -1490.959501 -1498.663429 -1388.290871 27066 gdb_27067 c1c[nH]c(c1CC=O)N 3.03651 1.298380 0.991240 2.3929 77.53 -0.1883 -0.0199 0.1684 1171.9636 0.136738 -418.050410 -418.041705 -418.040760 -418.084004 32.140 -1716.420975 -1726.067671 -1735.549959 -1601.001362 27067 gdb_27068 c1coc(c1CC=O)N 3.19075 1.304810 0.987550 1.9602 73.92 -0.1875 -0.0266 0.1610 1150.7430 0.124021 -437.920759 -437.912344 -437.911400 -437.954002 31.106 -1647.334744 -1656.274865 -1665.164785 -1538.432440 27068 gdb_27069 c1nc(c(o1)N)CC=O 3.17315 1.350040 1.006190 1.3636 69.54 -0.2038 -0.0338 0.1700 1116.0083 0.112683 -453.983335 -453.975105 -453.974160 -454.016578 29.752 -1537.997576 -1546.164606 -1554.460902 -1435.472646 27069 gdb_27070 c1[nH]c(c(n1)NC=N)N 3.18588 1.392320 0.984030 1.1450 75.99 -0.1764 0.0234 0.1998 1141.1717 0.128116 -430.286826 -430.278830 -430.277885 -430.319680 30.455 -1555.294862 -1564.496654 -1573.385946 -1445.428076 27070 gdb_27071 c1nc(c(o1)N)NC=N 3.24270 1.411780 1.000630 1.5042 72.43 -0.1777 0.0158 0.1934 1111.5489 0.115241 -450.159038 -450.151246 -450.150302 -450.191627 29.421 -1487.377680 -1495.818931 -1504.115855 -1384.082169 27071 gdb_27072 c1c[nH]c(c1NC=O)N 3.08027 1.262290 0.899730 6.0147 76.12 -0.1898 0.0244 0.2141 1222.4644 0.126444 -434.120149 -434.111765 -434.110821 -434.153283 31.340 -1611.578654 -1620.537600 -1629.427520 -1502.247761 27072 gdb_27073 c1coc(c1NC=O)N 3.18975 1.254580 0.904800 3.8679 71.73 -0.2066 0.0054 0.2120 1201.0773 0.114090 -453.992284 -453.984222 -453.983278 -454.025282 29.698 -1543.613154 -1551.885605 -1560.182529 -1440.934484 27073 gdb_27074 c1[nH]c(c(n1)NC=O)N 3.24762 1.395600 0.983940 2.4824 71.49 -0.1878 0.0096 0.1975 1117.6052 0.115850 -450.189223 -450.181395 -450.180451 -450.222103 29.314 -1506.319039 -1514.737700 -1523.034624 -1403.206133 27074 gdb_27075 c1nc(c(o1)N)NC=O 3.28697 1.421960 1.007010 1.0506 67.77 -0.1914 0.0024 0.1937 1084.5746 0.102986 -470.060740 -470.053128 -470.052184 -470.093267 28.282 -1437.965739 -1445.631389 -1453.335317 -1341.368886 27075 gdb_27076 NC1=C(OC=N)C=CN1 3.29079 1.132650 0.865890 3.3472 75.31 -0.1929 0.0228 0.2157 1283.2255 0.125408 -434.085466 -434.076746 -434.075801 -434.119584 31.561 -1589.814759 -1598.562862 -1607.452155 -1481.101335 27076 gdb_27077 NC1=C(OC=N)C=CO1 3.38691 1.132120 0.882270 2.0061 71.25 -0.1953 0.0135 0.2087 1253.1957 0.112704 -453.954597 -453.946158 -453.945214 -453.988718 30.336 -1519.964222 -1528.000103 -1536.297027 -1417.990245 27077 gdb_27078 NC1=C(OC=N)N=CN1 3.41307 1.146770 0.862290 3.6935 71.75 -0.2085 0.0189 0.2274 1264.6252 0.114147 -450.151069 -450.142359 -450.141415 -450.187507 30.042 -1482.377061 -1490.242259 -1498.539183 -1381.496832 27078 gdb_27079 NC1=C(OC=N)N=CO1 3.53121 1.141490 0.871770 2.1557 68.76 -0.2057 -0.0001 0.2056 1239.8552 0.101565 -470.019408 -470.011169 -470.010225 -470.053287 28.963 -1412.029537 -1419.301739 -1427.005667 -1316.281076 27079 gdb_27080 c1c[nH]c(c1OC=O)N 3.28660 1.130990 0.868480 4.6025 70.05 -0.2001 0.0049 0.2050 1255.1123 0.113092 -453.988829 -453.980272 -453.979328 -454.022822 30.579 -1541.445111 -1549.406945 -1557.703869 -1439.390812 27080 gdb_27081 c1coc(c1OC=O)N 3.38905 1.133810 0.886280 3.2631 66.15 -0.2024 -0.0025 0.1999 1223.1768 0.100406 -473.857668 -473.849405 -473.848461 -473.891583 29.383 -1471.411341 -1478.669110 -1486.373038 -1376.045661 27081 gdb_27082 c1[nH]c(c(n1)OC=O)N 3.39847 1.144910 0.868070 5.5661 66.51 -0.2157 0.0044 0.2201 1234.4112 0.101927 -470.052815 -470.044471 -470.043527 -470.086802 29.093 -1432.992730 -1440.199043 -1447.902971 -1337.312040 27082 gdb_27083 c1nc(c(o1)N)OC=O 3.51781 1.136950 0.875470 4.1278 63.38 -0.2153 -0.0063 0.2089 1212.2224 0.089165 -489.921383 -489.913324 -489.912380 -489.954998 28.052 -1362.788906 -1369.285506 -1376.396438 -1273.612347 27083 gdb_27084 c1c[nH]c(c1CC=O)O 3.13864 1.378910 1.031170 1.7255 73.94 -0.1839 -0.0364 0.1475 1115.7587 0.124582 -437.932844 -437.924683 -437.923738 -437.965716 30.579 -1654.918191 -1664.017699 -1672.906991 -1545.783080 27084 gdb_27085 c1[nH]c(c(n1)NC=N)O 3.45004 1.088950 0.830050 4.9137 74.42 -0.1867 0.0257 0.2124 1301.1722 0.114268 -450.155885 -450.147438 -450.146494 -450.189476 30.622 -1485.399144 -1493.429377 -1501.726301 -1382.732397 27085 gdb_27086 c1c[nH]c(c1NC=O)O 3.13666 1.253520 0.898610 4.9466 71.77 -0.1908 0.0215 0.2123 1203.2727 0.113507 -453.995085 -453.986759 -453.985815 -454.028313 30.691 -1545.370807 -1553.477596 -1561.774520 -1442.836464 27086 gdb_27087 c1[nH]c(c(n1)NC=O)O 3.37576 1.447400 1.013040 1.7322 67.42 -0.1882 0.0007 0.1889 1072.2861 0.103499 -470.075119 -470.067800 -470.066856 -470.107421 27.562 -1446.988691 -1454.838201 -1462.542129 -1350.250648 27087 gdb_27088 OC1=C(OC=N)C=CN1 3.29408 1.444530 1.011290 1.1493 71.14 -0.1735 0.0029 0.1764 1098.4089 0.113834 -453.976711 -453.969072 -453.968128 -454.009481 29.156 -1533.840956 -1542.378844 -1550.675768 -1431.019214 27088 gdb_27089 OC1=C(OC=N)N=CN1 3.47484 1.147570 0.869830 3.8116 67.83 -0.1985 0.0198 0.2183 1238.2544 0.101645 -470.026302 -470.018071 -470.017127 -470.060027 29.371 -1416.355584 -1423.632806 -1431.336734 -1320.510487 27089 gdb_27090 c1c[nH]c(c1OC=O)O 3.34812 1.132800 0.876930 4.1414 65.54 -0.1995 0.0011 0.2006 1229.4187 0.100457 -473.865946 -473.857660 -473.856716 -473.899591 29.817 -1476.605861 -1483.849197 -1491.553125 -1381.070753 27090 gdb_27091 c1[nH]c(c(n1)OC=O)O 3.46123 1.143330 0.872900 5.2705 62.43 -0.2110 0.0023 0.2133 1210.9601 0.089350 -489.928435 -489.920424 -489.919480 -489.961792 28.328 -1367.214099 -1373.740820 -1380.851752 -1277.875643 27091 gdb_27092 Cc1cc[nH]c1CC=O 2.84370 1.212350 0.904790 1.1769 81.96 -0.2032 -0.0266 0.1766 1279.9222 0.147207 -402.002428 -401.993238 -401.992293 -402.037992 32.559 -1834.916010 -1845.147544 -1855.222828 -1714.355216 27092 gdb_27093 Cc1c([nH]cn1)CC=O 3.09903 1.243200 0.901180 3.2358 76.06 -0.2103 -0.0406 0.1697 1248.0869 0.135838 -418.066913 -418.058154 -418.057210 -418.101636 30.948 -1726.776756 -1736.389567 -1745.872483 -1612.065601 27093 gdb_27094 Cc1ccoc1CC=O 2.92409 1.211600 0.928710 2.2484 77.07 -0.2189 -0.0272 0.1917 1241.0168 0.134681 -421.871242 -421.862379 -421.861435 -421.906219 31.240 -1764.866552 -1774.414729 -1783.897645 -1650.674975 27094 gdb_27095 Cc1c(ocn1)CC=O 2.92866 1.138420 0.892480 1.7215 72.60 -0.2352 -0.0344 0.2008 1271.6591 0.123088 -437.933895 -437.925148 -437.924204 -437.969213 30.104 -1655.577702 -1664.309490 -1673.199410 -1547.977479 27095 gdb_27096 CC1=C(NC=C1)OC=N 3.13942 1.188530 0.904690 2.6831 78.30 -0.2051 0.0146 0.2197 1267.0076 0.136010 -418.039864 -418.030950 -418.030006 -418.074450 31.983 -1709.803265 -1719.318812 -1728.801728 -1595.006141 27096 gdb_27097 Cc1cc[nH]c1OC=O 3.14035 1.185020 0.902200 3.2283 73.32 -0.2134 -0.0054 0.2080 1244.1164 0.123768 -437.942770 -437.934061 -437.933116 -437.976975 30.986 -1661.146845 -1669.902478 -1678.791770 -1552.848204 27097 gdb_27098 Cc1ccoc1NC=N 2.88318 1.384060 1.022840 2.1323 78.93 -0.1947 0.0118 0.2065 1162.2708 0.136528 -418.039116 -418.030358 -418.029414 -418.073485 31.700 -1709.333888 -1718.947326 -1728.430242 -1594.400595 27098 gdb_27099 Cc1c(ocn1)NC=N 2.72726 1.355150 1.071220 3.5048 72.94 -0.2354 0.0060 0.2413 1146.6861 0.125002 -434.100609 -434.091979 -434.091035 -434.135167 30.437 -1599.317128 -1608.121707 -1617.011627 -1490.879808 27099 gdb_27100 CC1=C(NC=N1)OC=N 3.25463 1.184030 0.908070 2.4734 74.28 -0.2210 0.0060 0.2270 1242.9864 0.124737 -434.099709 -434.091075 -434.090131 -434.134057 30.546 -1598.752370 -1607.554439 -1616.444359 -1490.183273 27100 gdb_27101 Cc1c([nH]cn1)OC=O 3.25172 1.178900 0.905450 2.6105 69.35 -0.2303 -0.0142 0.2161 1220.9142 0.112463 -454.002140 -453.993707 -453.992763 -454.036104 29.564 -1549.797883 -1557.837528 -1566.134452 -1447.725386 27101 gdb_27102 Cc1cc[nH]c1NC=O 3.01383 1.316340 0.921470 2.3861 81.00 -0.1862 0.0014 0.1875 1225.2573 0.137223 -418.078862 -418.070264 -418.069320 -418.112717 31.473 -1734.274861 -1743.988701 -1753.471617 -1619.019028 27102 gdb_27103 Cc1c([nH]cn1)NC=O 3.19196 1.296910 0.927510 2.8419 76.37 -0.2027 -0.0071 0.1956 1201.1277 0.125812 -434.139933 -434.131478 -434.130533 -434.174661 30.111 -1623.993292 -1632.907685 -1641.796977 -1515.662648 27103 gdb_27104 Cc1ccoc1NC=O 2.94706 1.383320 1.010580 2.8505 74.65 -0.2082 -0.0024 0.2057 1144.6088 0.124419 -437.941479 -437.932995 -437.932051 -437.975576 30.402 -1660.336731 -1669.233553 -1678.123473 -1551.970319 27104 gdb_27105 Cc1c(ocn1)NC=O 3.01101 1.392520 1.010930 3.7964 70.49 -0.2247 -0.0138 0.2108 1121.9706 0.113020 -454.003045 -453.994763 -453.993818 -454.036886 29.184 -1550.365779 -1558.500178 -1566.796474 -1448.216098 27105 gdb_27106 CC1=C(OC=N)OC=C1 3.15030 1.188530 0.889940 2.9982 75.24 -0.2157 0.0070 0.2227 1269.9537 0.123629 -437.909687 -437.901074 -437.900130 -437.944056 30.486 -1640.386965 -1649.202839 -1658.092759 -1532.191235 27106 gdb_27107 CC1=C(OC=N)OC=N1 3.28726 1.172010 0.896250 2.3267 70.83 -0.2362 -0.0032 0.2330 1247.0243 0.112169 -453.970354 -453.961920 -453.960976 -454.004876 29.217 -1529.851882 -1537.890900 -1546.187824 -1428.129535 27107 gdb_27108 Cc1ccoc1OC=O 3.11372 1.190080 0.899550 3.7630 69.56 -0.2291 -0.0110 0.2182 1237.5039 0.111299 -457.811723 -457.803271 -457.802327 -457.846270 29.463 -1591.184611 -1599.212962 -1607.509886 -1489.838143 27108 gdb_27109 Cc1c(ocn1)OC=O 3.23274 1.181190 0.909300 1.9555 65.34 -0.2503 -0.0209 0.2293 1209.7473 0.099922 -473.871922 -473.863699 -473.862755 -473.906303 28.180 -1480.355854 -1487.638724 -1495.342652 -1385.282593 27109 gdb_27110 c1c[nH]c(c1N)CC=O 2.91078 1.217930 0.911780 2.3277 79.07 -0.1827 -0.0217 0.1610 1246.6318 0.136196 -418.046374 -418.037240 -418.036296 -418.081594 32.568 -1713.888349 -1723.265843 -1732.748759 -1599.489066 27110 gdb_27111 c1[nH]c(c(n1)N)CC=O 3.16819 1.250770 0.908920 2.8985 72.75 -0.1881 -0.0368 0.1513 1213.9662 0.125267 -434.114888 -434.106424 -434.105480 -434.148637 30.592 -1608.277329 -1617.186074 -1626.075994 -1499.332354 27111 gdb_27112 c1coc(c1N)CC=O 3.09614 1.309940 0.981460 1.9655 74.72 -0.1948 -0.0286 0.1662 1158.0735 0.124109 -437.916529 -437.908077 -437.907133 -437.950074 30.984 -1644.680381 -1653.597284 -1662.487204 -1535.967584 27112 gdb_27113 c1nc(c(o1)CC=O)N 3.18532 1.325940 0.987710 2.0002 70.19 -0.2025 -0.0354 0.1671 1130.0028 0.112724 -453.981906 -453.973606 -453.972661 -454.015460 29.828 -1537.100866 -1545.223970 -1553.520266 -1434.771091 27113 gdb_27114 NC1=C(NC=C1)OC=N 3.21395 1.186880 0.909660 2.1245 74.60 -0.1845 0.0173 0.2018 1242.0124 0.125120 -434.083207 -434.074413 -434.073469 -434.117400 31.919 -1588.397216 -1597.098884 -1605.988804 -1479.730855 27114 gdb_27115 c1c[nH]c(c1N)OC=O 3.22047 1.183230 0.906670 3.2791 69.71 -0.1914 -0.0024 0.1891 1219.0384 0.112794 -453.986085 -453.977456 -453.976512 -454.019979 30.989 -1539.723226 -1547.639879 -1555.936803 -1437.606804 27115 gdb_27116 c1coc(c1N)NC=N 3.06567 1.308980 0.921780 3.1984 78.93 -0.1830 0.0134 0.1963 1214.1314 0.125957 -434.079657 -434.071156 -434.070212 -434.114078 31.092 -1586.169560 -1595.055087 -1603.945007 -1477.646271 27116 gdb_27117 c1nc(c(o1)NC=N)N 3.16159 1.303380 0.947870 2.6907 73.43 -0.2017 0.0016 0.2033 1178.6961 0.114540 -450.145228 -450.136843 -450.135898 -450.180162 29.827 -1478.711781 -1486.780919 -1495.077216 -1376.887778 27117 gdb_27118 NC1=C(NC=N1)OC=N 3.34459 1.181840 0.913790 1.6756 70.65 -0.1948 0.0108 0.2056 1217.8996 0.114001 -450.146798 -450.138338 -450.137394 -450.180791 30.329 -1479.696970 -1487.719045 -1496.015969 -1377.282481 27118 gdb_27119 c1[nH]c(c(n1)N)OC=O 3.34476 1.175740 0.910270 2.5965 65.81 -0.2023 -0.0091 0.1932 1196.2712 0.101716 -470.049245 -470.040996 -470.040051 -470.082792 29.375 -1430.752523 -1438.018450 -1445.721750 -1334.795729 27119 gdb_27120 c1c[nH]c(c1N)NC=O 3.02725 1.338700 0.932790 2.6149 76.98 -0.1860 0.0060 0.1920 1189.1225 0.126896 -434.124818 -434.116633 -434.115689 -434.157658 30.747 -1614.508493 -1623.592314 -1632.482234 -1504.993113 27120 gdb_27121 c1[nH]c(c(n1)N)NC=O 3.20652 1.320340 0.939850 1.8925 72.28 -0.2028 -0.0044 0.1983 1164.0853 0.115554 -450.188526 -450.180503 -450.179559 -450.221424 29.359 -1505.881665 -1514.177962 -1522.474886 -1402.780054 27121 gdb_27122 c1coc(c1N)NC=O 3.14824 1.410300 1.012030 2.0270 72.51 -0.1840 -0.0006 0.1834 1108.5209 0.114263 -453.990868 -453.983004 -453.982060 -454.023421 29.685 -1542.724601 -1551.121299 -1559.418223 -1439.766690 27122 gdb_27123 c1nc(c(o1)NC=O)N 3.26651 1.293320 0.931050 3.3150 69.17 -0.2171 -0.0136 0.2036 1163.6762 0.102338 -470.046953 -470.038841 -470.037897 -470.081060 28.584 -1429.314272 -1436.666168 -1444.370096 -1333.708884 27123 gdb_27124 NC1=C(OC=N)OC=C1 3.20790 1.191920 0.907220 2.7003 71.12 -0.1999 0.0130 0.2128 1231.9230 0.112905 -453.952998 -453.944628 -453.943684 -453.986957 30.181 -1518.960836 -1527.040014 -1535.336938 -1416.885202 27124 gdb_27125 NC1=C(OC=N)OC=N1 3.35639 1.175480 0.911090 1.4529 67.07 -0.2109 -0.0009 0.2100 1210.9044 0.101583 -470.016837 -470.008699 -470.007755 -470.050608 28.900 -1410.416211 -1417.751791 -1425.455719 -1314.599980 27125 gdb_27126 c1coc(c1N)OC=O 3.21147 1.190350 0.908110 3.9092 66.07 -0.2077 -0.0078 0.1999 1205.4819 0.100619 -473.855312 -473.847134 -473.846190 -473.888966 29.227 -1469.932930 -1477.244037 -1484.947965 -1374.403470 27126 gdb_27127 c1nc(c(o1)OC=O)N 3.35842 1.174470 0.910510 2.2720 62.18 -0.2186 -0.0162 0.2024 1185.1692 0.089263 -489.918843 -489.910883 -489.909939 -489.952329 27.965 -1361.195033 -1367.753757 -1374.864689 -1271.937525 27127 gdb_27128 c1c[nH]c(c1O)CC=O 2.93402 1.211210 0.910000 2.3705 74.67 -0.1933 -0.0211 0.1721 1230.1837 0.123717 -437.925290 -437.916433 -437.915489 -437.960150 31.594 -1650.177988 -1658.840749 -1667.730669 -1542.290365 27128 gdb_27129 c1[nH]c(c(n1)O)CC=O 3.24763 1.246060 0.906730 1.7744 68.76 -0.1964 -0.0376 0.1588 1194.0026 0.113002 -453.996651 -453.988522 -453.987577 -454.030673 29.390 -1546.353486 -1554.583894 -1562.880190 -1444.317385 27129 gdb_27130 c1nc(c(o1)CC=O)O 3.27667 1.091850 0.865750 2.4478 65.67 -0.2258 -0.0283 0.1975 1251.5752 0.100147 -473.861225 -473.853083 -473.852138 -473.895307 28.524 -1473.643391 -1480.977088 -1488.680389 -1378.382504 27130 gdb_27131 OC1=C(NC=C1)OC=N 3.22067 1.452190 1.008890 4.1036 72.45 -0.1771 -0.0039 0.1732 1101.7938 0.113661 -453.969622 -453.961747 -453.960802 -454.002646 29.651 -1529.392545 -1537.782341 -1546.078637 -1426.730190 27131 gdb_27132 c1c[nH]c(c1O)OC=O 3.24803 1.175890 0.904870 2.7457 65.72 -0.2064 -0.0118 0.1946 1204.2165 0.100278 -473.861883 -473.853560 -473.852615 -473.895479 29.909 -1474.056292 -1481.276410 -1488.979711 -1378.490436 27132 gdb_27133 c1coc(c1O)NC=N 2.73230 1.358600 1.065230 2.1085 70.28 -0.2048 0.0193 0.2242 1128.3290 0.112757 -453.957241 -453.948663 -453.947719 -453.991445 30.701 -1521.623356 -1529.572013 -1537.868937 -1419.701462 27133 gdb_27134 c1nc(c(o1)NC=N)O 2.86075 1.343930 1.073520 2.2920 66.13 -0.2195 0.0018 0.2213 1104.4735 0.101982 -470.026302 -470.018188 -470.017244 -470.059959 28.963 -1416.355584 -1423.706224 -1431.410152 -1320.467816 27134 gdb_27135 OC1=C(NC=N1)OC=N 3.49332 1.192000 0.911330 2.5914 67.43 -0.2028 0.0097 0.2125 1195.2970 0.101544 -470.025613 -470.017383 -470.016439 -470.059784 29.280 -1415.923230 -1423.201080 -1430.905008 -1320.358002 27135 gdb_27136 c1[nH]c(c(n1)O)OC=O 3.45927 1.181540 0.911210 3.7078 62.34 -0.2142 -0.0096 0.2047 1174.4283 0.089359 -489.927948 -489.920005 -489.919061 -489.961266 28.209 -1366.908502 -1373.477894 -1380.588826 -1277.545573 27136 gdb_27137 c1c[nH]c(c1O)NC=O 3.10937 1.327600 0.930370 2.5047 73.56 -0.1779 0.0068 0.1847 1169.7643 0.113457 -454.000956 -453.992416 -453.991472 -454.035541 30.630 -1549.054912 -1557.027414 -1565.324338 -1447.372099 27137 gdb_27138 c1[nH]c(c(n1)O)NC=O 3.32494 1.304440 0.936890 1.5507 69.14 -0.1908 -0.0034 0.1874 1145.4481 0.102954 -470.067915 -470.060129 -470.059185 -470.100500 28.723 -1442.468116 -1450.024579 -1457.728507 -1345.907659 27138 gdb_27139 c1nc(c(o1)NC=O)O 2.87265 1.345530 1.075920 3.1801 61.81 -0.2308 -0.0079 0.2229 1082.2126 0.089856 -489.927843 -489.920028 -489.919084 -489.961474 27.613 -1366.842614 -1373.492327 -1380.603259 -1277.676095 27139 gdb_27140 OC1=C(OC=N)OC=C1 3.26810 1.184000 0.902640 2.3899 67.13 -0.2120 0.0051 0.2172 1216.7470 0.100394 -473.828753 -473.820667 -473.819723 -473.862388 29.099 -1453.266918 -1460.635757 -1468.339685 -1357.725536 27140 gdb_27141 OC1=C(OC=N)OC=N1 3.40743 1.183860 0.919480 3.0940 63.33 -0.2275 -0.0100 0.2175 1185.2349 0.089094 -489.893271 -489.885393 -489.884448 -489.927099 27.718 -1345.148373 -1351.758552 -1358.868857 -1256.105473 27141 gdb_27142 c1coc(c1O)OC=O 3.26697 1.180800 0.903030 2.5702 62.13 -0.2217 -0.0164 0.2053 1191.4390 0.088086 -493.730560 -493.722650 -493.721706 -493.763996 28.123 -1403.920866 -1410.511593 -1417.622525 -1314.992173 27142 gdb_27143 c1nc(c(o1)OC=O)O 3.41942 1.183150 0.918220 3.4728 58.52 -0.2354 -0.0209 0.2144 1159.7584 0.076848 -509.795406 -509.787740 -509.786796 -509.828709 26.728 -1296.008143 -1301.862802 -1308.380738 -1213.373365 27143 gdb_27144 Cc1cc[nH]c1C2CC2 2.83811 1.302800 0.966930 1.6604 88.30 -0.1838 0.0481 0.2318 1267.0573 0.171879 -366.042571 -366.033584 -366.032640 -366.077845 33.536 -1996.439336 -2008.575988 -2019.837892 -1862.581626 27144 gdb_27145 CC1=C(NC=C1)C1CN1 2.78741 1.405520 0.989690 0.8360 83.04 -0.2012 0.0380 0.2392 1203.9633 0.161248 -382.082643 -382.074019 -382.073075 -382.116519 32.230 -1872.980706 -1884.455963 -1895.124871 -1744.623112 27145 gdb_27146 CC1=C(NC=C1)C1CO1 2.90352 1.337610 0.979130 1.0396 80.86 -0.1965 0.0329 0.2293 1210.0770 0.148322 -401.967742 -401.959257 -401.958313 -402.001441 31.401 -1813.150232 -1823.824161 -1833.900073 -1691.419134 27146 gdb_27147 Cc1cc[nH]c1N2CC2 2.85412 1.391510 1.015960 2.6912 84.91 -0.1890 0.0450 0.2340 1203.2751 0.160024 -382.073568 -382.064889 -382.063945 -382.107386 32.660 -1867.286061 -1878.726805 -1889.395714 -1738.892072 27147 gdb_27148 Cc1c([nH]cn1)C2CC2 2.97596 1.285870 0.972750 3.5141 83.94 -0.1993 0.0351 0.2344 1243.6311 0.160719 -382.105059 -382.096414 -382.095470 -382.139244 32.098 -1887.046947 -1898.509027 -1909.177935 -1758.883254 27148 gdb_27149 CC1=C(NC=N1)C1CN1 2.89056 1.395550 0.997810 1.6553 78.77 -0.2176 0.0248 0.2424 1178.8743 0.149997 -398.144712 -398.136357 -398.135413 -398.178288 30.831 -1763.325390 -1774.080267 -1784.156179 -1641.156918 27149 gdb_27150 CC1=C(NC=N1)C1CO1 3.05582 1.315810 0.983880 2.4001 76.41 -0.2131 0.0211 0.2342 1188.0016 0.137014 -418.029156 -418.020899 -418.019955 -418.062676 30.059 -1703.083899 -1713.011719 -1722.494635 -1587.617850 27150 gdb_27151 Cc1ccoc1C2CC2 2.88512 1.334640 0.989510 0.6314 84.58 -0.1982 0.0256 0.2238 1233.2265 0.159739 -385.915388 -385.906864 -385.905920 -385.949204 31.915 -1928.901798 -1940.440433 -1951.109341 -1800.866744 27151 gdb_27152 CC1=C(OC=C1)C1CN1 2.92389 1.347290 0.994020 1.8026 80.99 -0.2058 0.0128 0.2186 1203.9533 0.148828 -401.955291 -401.946984 -401.946040 -401.988800 30.807 -1805.337118 -1816.122743 -1826.198655 -1683.486793 27152 gdb_27153 CC1=C(OC=C1)C1CO1 2.94398 1.346700 0.989370 2.1727 77.27 -0.2166 0.0062 0.2228 1190.3710 0.135758 -421.834704 -421.826442 -421.825498 -421.868359 30.113 -1741.938629 -1751.863938 -1761.346854 -1626.917484 27153 gdb_27154 Cc1ccoc1N2CC2 2.89590 1.427180 1.039750 0.6398 81.09 -0.2039 0.0229 0.2268 1170.3820 0.147903 -401.949264 -401.940972 -401.940028 -401.982708 30.971 -1801.555121 -1812.350158 -1822.426071 -1679.664008 27154 gdb_27155 Cc1c(ocn1)C2CC2 3.03123 1.313460 0.994050 1.9742 80.35 -0.2154 0.0104 0.2258 1211.8211 0.148492 -401.979073 -401.970791 -401.969847 -402.012591 30.605 -1820.260537 -1831.061849 -1841.137761 -1698.415859 27155 gdb_27156 CC1=C(OC=N1)C1CN1 3.07389 1.325090 0.998260 1.0309 76.81 -0.2222 -0.0021 0.2201 1182.8495 0.137470 -418.018225 -418.010130 -418.009185 -418.051549 29.541 -1696.224598 -1706.254074 -1715.736363 -1580.635558 27156 gdb_27157 CC1=C(OC=N1)C1CO1 3.09889 1.324570 0.994040 1.8262 72.96 -0.2351 -0.0077 0.2274 1168.7581 0.124493 -437.897613 -437.889593 -437.888649 -437.930960 28.812 -1632.810421 -1641.998408 -1650.888328 -1523.973377 27157 gdb_27158 Cc1c(ocn1)N2CC2 3.04106 1.402210 1.044110 2.3777 76.91 -0.2220 0.0073 0.2293 1149.9093 0.136584 -418.011839 -418.003747 -418.002802 -418.045147 29.697 -1692.217325 -1702.248684 -1711.730973 -1576.618245 27158 gdb_27159 c1c[nH]c(c1N)C2CC2 2.83800 1.400490 0.990500 1.8675 83.41 -0.1695 0.0515 0.2211 1203.2656 0.161349 -382.087853 -382.079224 -382.078279 -382.121406 33.192 -1876.250027 -1887.722147 -1898.390428 -1747.689749 27159 gdb_27160 NC1=C(NC=C1)C1CN1 2.87030 1.409620 0.998670 1.3128 79.84 -0.1799 0.0415 0.2214 1172.8495 0.150443 -398.127290 -398.118903 -398.117959 -398.160351 32.120 -1752.392929 -1763.127725 -1773.203637 -1629.901289 27160 gdb_27161 NC1=C(NC=C1)C1CO1 2.99524 1.330100 0.980900 0.3358 77.86 -0.1773 0.0358 0.2131 1183.3915 0.137401 -418.011281 -418.002945 -418.002000 -418.044498 31.348 -1691.867175 -1701.745422 -1711.227711 -1576.210992 27161 gdb_27162 c1c[nH]c(c1N)N2CC2 2.93341 1.392080 1.021110 2.6697 81.64 -0.1682 0.0478 0.2160 1173.7181 0.149216 -398.118238 -398.109740 -398.108795 -398.151466 32.494 -1746.712717 -1757.377860 -1767.453145 -1624.325872 27162 gdb_27163 c1[nH]c(c(n1)N)C2CC2 2.95288 1.388390 0.997040 3.2240 79.19 -0.1781 0.0379 0.2160 1179.8629 0.150292 -398.153558 -398.145257 -398.144313 -398.186825 31.654 -1768.876335 -1779.665097 -1789.741009 -1646.513963 27163 gdb_27164 NC1=C(NC=N1)C1CN1 2.98775 1.396550 1.004620 1.6026 75.72 -0.1879 0.0277 0.2156 1149.9301 0.139252 -414.192796 -414.184691 -414.183746 -414.225704 30.669 -1644.894362 -1654.916936 -1664.399224 -1528.684088 27164 gdb_27165 NC1=C(NC=N1)C1CO1 3.16926 1.305600 0.985730 1.5078 73.53 -0.1872 0.0226 0.2099 1162.0115 0.126270 -434.076608 -434.068561 -434.067617 -434.109669 29.856 -1584.256285 -1593.426701 -1602.316621 -1474.879583 27165 gdb_27166 c1coc(c1N)C2CC2 2.96692 1.328580 0.990990 1.5341 81.30 -0.1793 0.0280 0.2073 1206.5153 0.148810 -401.958319 -401.949910 -401.948966 -401.992090 31.768 -1807.237215 -1817.958834 -1828.034746 -1685.551297 27166 gdb_27167 NC1=C(OC=C1)C1CN1 2.91708 1.450870 1.026300 1.8351 75.52 -0.1946 0.0192 0.2137 1137.0575 0.137985 -417.996807 -417.988655 -417.987711 -418.030418 30.554 -1682.784610 -1692.778319 -1702.261235 -1567.375665 27167 gdb_27168 NC1=C(OC=C1)C1CO1 3.01904 1.345360 0.989950 2.0055 74.15 -0.1962 0.0089 0.2051 1163.1630 0.124974 -437.879391 -437.871321 -437.870377 -437.912578 29.966 -1621.375952 -1630.532563 -1639.422483 -1512.438507 27168 gdb_27169 c1coc(c1N)N2CC2 2.97569 1.424540 1.043350 1.0308 77.99 -0.1830 0.0260 0.2091 1142.2279 0.137291 -417.993747 -417.985734 -417.984790 -418.026571 30.613 -1680.864433 -1690.945365 -1700.428281 -1564.961638 27169 gdb_27170 c1nc(c(o1)C2CC2)N 3.12591 1.306470 0.994740 1.7999 77.19 -0.1905 0.0107 0.2012 1186.2574 0.137646 -418.025234 -418.017056 -418.016112 -418.058733 30.398 -1700.622809 -1710.600202 -1720.083118 -1585.143582 27170 gdb_27171 NC1=C(OC=N1)C1CN1 3.02684 1.444880 1.040840 0.5504 71.52 -0.2074 0.0018 0.2092 1109.2200 0.126903 -434.063536 -434.055677 -434.054733 -434.096580 29.090 -1576.053487 -1585.341875 -1594.231795 -1466.666118 27171 gdb_27172 NC1=C(OC=N1)C1CO1 3.19313 1.320430 0.993860 0.8774 70.02 -0.2076 -0.0056 0.2020 1142.5273 0.113789 -453.945809 -453.938000 -453.937055 -453.978780 28.593 -1514.449673 -1522.880884 -1531.177181 -1411.754060 27172 gdb_27173 c1nc(c(o1)N2CC2)N 3.14388 1.394180 1.045740 2.1281 74.02 -0.1918 0.0101 0.2019 1123.7499 0.125931 -434.058924 -434.051083 -434.050139 -434.091691 29.416 -1573.159415 -1582.459099 -1591.349019 -1463.598227 27173 gdb_27174 c1c[nH]c(c1O)C2CC2 2.94739 1.303930 0.974100 1.2916 80.84 -0.1732 0.0461 0.2194 1217.3046 0.148297 -401.964882 -401.956176 -401.955232 -401.998893 32.670 -1811.355557 -1821.890805 -1831.966717 -1689.820241 27174 gdb_27175 OC1=C(NC=C1)C1CN1 2.93985 1.411700 1.008070 1.2390 75.87 -0.1929 0.0338 0.2267 1147.3724 0.137969 -418.005906 -417.997769 -417.996825 -418.038822 31.031 -1688.494315 -1698.497436 -1707.980352 -1572.649251 27175 gdb_27176 OC1=C(NC=C1)C1CO1 3.02805 1.332670 0.984320 1.5416 73.58 -0.1872 0.0320 0.2193 1162.2093 0.124877 -437.889887 -437.881743 -437.880799 -437.922926 30.411 -1627.962286 -1637.072462 -1645.962382 -1518.931970 27176 gdb_27177 c1c[nH]c(c1O)N2CC2 2.97810 1.390270 1.024130 3.8127 77.35 -0.1787 0.0423 0.2210 1152.1486 0.136795 -417.997351 -417.989129 -417.988184 -418.030363 31.350 -1683.125975 -1693.075758 -1702.558046 -1567.341152 27177 gdb_27178 c1[nH]c(c(n1)O)C2CC2 3.11782 1.281180 0.978790 2.7052 76.66 -0.1856 0.0301 0.2157 1195.6080 0.137693 -418.033657 -418.025563 -418.024619 -418.066896 30.714 -1705.908317 -1715.938421 -1725.421337 -1590.265938 27178 gdb_27179 OC1=C(NC=N1)C1CN1 3.09678 1.398490 1.024010 1.8429 72.19 -0.2001 0.0196 0.2196 1120.6191 0.127083 -434.075080 -434.067291 -434.066347 -434.108108 29.311 -1583.297451 -1592.629765 -1601.519685 -1473.900042 27179 gdb_27180 OC1=C(NC=N1)C1CO1 3.21721 1.307200 0.989040 1.7142 69.29 -0.1999 0.0177 0.2176 1140.4514 0.114090 -453.957964 -453.950282 -453.949338 -453.990664 28.573 -1522.077045 -1530.587950 -1538.884874 -1419.211377 27180 gdb_27181 c1[nH]c(c(n1)O)N2CC2 3.15392 1.355110 1.024220 3.7947 73.39 -0.1908 0.0267 0.2175 1137.8704 0.125577 -434.060365 -434.052442 -434.051497 -434.093441 29.829 -1574.063656 -1583.311884 -1592.201176 -1464.696367 27181 gdb_27182 c1coc(c1O)C2CC2 2.99443 1.331320 0.994150 1.4764 77.40 -0.1879 0.0226 0.2105 1185.6894 0.136058 -421.835850 -421.827507 -421.826562 -421.869535 30.946 -1742.657754 -1752.532236 -1762.014524 -1627.655435 27182 gdb_27183 c1coc(c1O)N2CC2 3.01617 1.421990 1.045400 1.6971 73.68 -0.1945 0.0202 0.2146 1121.2742 0.124961 -437.871679 -437.863981 -437.863036 -437.904226 29.395 -1616.536603 -1625.926647 -1634.815940 -1507.197552 27183 gdb_27184 c1nc(c(o1)C2CC2)O 3.17841 1.304900 0.998250 0.6310 73.30 -0.2018 0.0042 0.2060 1165.1380 0.125352 -437.905075 -437.897276 -437.896332 -437.938002 29.207 -1637.492893 -1646.819559 -1655.709479 -1528.392296 27184 gdb_27185 OC1=C(OC=N1)C1CN1 3.22718 1.316090 1.002510 1.7529 69.79 -0.2100 -0.0076 0.2024 1136.0530 0.114366 -453.944287 -453.936695 -453.935751 -453.976975 28.098 -1513.494605 -1522.061985 -1530.358909 -1410.621407 27185 gdb_27186 OC1=C(OC=N1)C1CO1 3.25782 1.316020 0.998630 1.8581 65.98 -0.2216 -0.0120 0.2096 1121.7166 0.101448 -473.824653 -473.817160 -473.816216 -473.857326 27.313 -1450.694131 -1458.435082 -1466.139010 -1354.549085 27186 gdb_27187 c1nc(c(o1)N2CC2)O 3.21389 1.381920 1.045450 1.7604 69.98 -0.2077 0.0015 0.2092 1107.3842 0.113416 -453.935074 -453.927484 -453.926540 -453.967747 28.260 -1507.713364 -1516.282000 -1524.578924 -1404.830754 27187 gdb_27188 CC1=C2C3CC3N2C=C1 3.14833 1.633020 1.211630 1.5871 84.01 -0.1946 0.0241 0.2187 1050.3478 0.149231 -364.785965 -364.778492 -364.777548 -364.817983 29.332 -1835.759382 -1847.068976 -1857.144888 -1713.229464 27188 gdb_27189 CC1=C2C3CC3N2C=N1 3.39253 1.576600 1.196190 3.6062 79.85 -0.2084 0.0175 0.2259 1041.0259 0.137794 -380.844526 -380.837197 -380.836253 -380.876519 28.213 -1723.902765 -1734.413541 -1743.896457 -1607.734534 27189 gdb_27190 NC1=C2C3CC3N2C=C1 3.20298 1.659450 1.236620 0.8238 80.93 -0.1735 0.0248 0.1983 1009.7832 0.138619 -380.830374 -380.823192 -380.822248 -380.861697 29.052 -1715.022258 -1725.625277 -1735.108193 -1598.433595 27190 gdb_27191 NC1=C2C3CC3N2C=N1 3.46107 1.605460 1.226760 2.6882 76.72 -0.1815 0.0160 0.1976 997.5217 0.127363 -396.892251 -396.885286 -396.884342 -396.923484 27.793 -1605.246461 -1615.096469 -1623.986389 -1494.978697 27191 gdb_27192 OC1=C2C3CC3N2C=C1 3.25294 1.647400 1.231140 1.3773 76.47 -0.1850 0.0212 0.2062 992.5601 0.126037 -400.707159 -400.700187 -400.699243 -400.738319 28.062 -1649.974675 -1659.820918 -1668.710838 -1540.021293 27192 gdb_27193 OC1=C2C3CC3N2C=N1 3.53703 1.592080 1.220500 2.8133 72.30 -0.1956 0.0117 0.2073 980.2850 0.115065 -416.772226 -416.765593 -416.764649 -416.803208 26.507 -1542.200631 -1551.370420 -1559.667344 -1438.512927 27193 gdb_27194 Cc1c2c(c[nH]1)CC=C2 3.22063 1.554820 1.062370 1.8096 88.26 -0.1805 0.0153 0.1958 1119.6711 0.149972 -364.865306 -364.857541 -364.856596 -364.897452 30.378 -1885.546573 -1896.672935 -1906.748220 -1763.096977 27194 gdb_27195 Cc1c2c(co1)CC=C2 3.33588 1.545480 1.070140 0.7601 83.93 -0.1966 -0.0022 0.1944 1099.1067 0.137697 -384.734800 -384.727416 -384.726472 -384.766578 28.791 -1815.923822 -1826.400713 -1835.883629 -1699.980867 27195 gdb_27196 Cc1c2c(c[nH]1)[nH]cn2 3.33619 1.647710 1.110610 3.1975 79.55 -0.1733 0.0181 0.1914 1043.5836 0.127407 -396.979507 -396.971862 -396.970918 -397.011555 29.195 -1660.000386 -1669.423689 -1678.313609 -1550.244042 27196 gdb_27197 Cc1c2c(co1)[nH]cn2 3.45785 1.637570 1.119030 2.9149 75.53 -0.1883 -0.0050 0.1833 1023.4266 0.114964 -416.846014 -416.838741 -416.837796 -416.877689 27.649 -1588.503265 -1597.271449 -1605.567745 -1485.250425 27197 gdb_27198 Cc1c2c(c[nH]1)ocn2 3.41089 1.643630 1.116890 2.7851 74.79 -0.1941 0.0011 0.1952 1024.3559 0.115343 -416.849508 -416.842317 -416.841372 -416.881277 27.365 -1590.695782 -1599.515421 -1607.811717 -1487.501927 27198 gdb_27199 Cc1c2c(co1)ocn2 3.53586 1.634490 1.125620 0.5008 70.88 -0.2102 -0.0215 0.1887 1004.2455 0.102854 -436.714636 -436.707812 -436.706868 -436.746031 25.847 -1518.333327 -1526.494709 -1534.198637 -1421.642347 27199 gdb_27200 c1c2c(c([nH]1)N)C=CC2 3.28161 1.555340 1.067710 1.0415 83.55 -0.1800 0.0136 0.1936 1089.2136 0.139171 -380.909504 -380.901843 -380.900899 -380.941773 29.932 -1764.677045 -1774.979488 -1784.462404 -1648.682006 27200 gdb_27201 c1c2c(c(o1)N)C=CC2 3.42163 1.554030 1.077080 1.4003 80.96 -0.1723 0.0089 0.1812 1065.7933 0.126793 -400.780552 -400.773298 -400.772353 -400.811989 28.769 -1696.029443 -1705.698729 -1714.588021 -1586.249881 27201 gdb_27202 c1c2c(c([nH]1)N)nc[nH]2 3.41014 1.643930 1.115740 2.4722 74.73 -0.1754 0.0186 0.1939 1014.3240 0.116689 -413.024153 -413.016619 -413.015675 -413.056622 28.616 -1539.411981 -1548.015757 -1556.312681 -1436.297192 27202 gdb_27203 c1c2c(c(o1)N)nc[nH]2 3.53234 1.653740 1.128060 2.2032 72.31 -0.1659 0.0065 0.1724 989.3401 0.103992 -432.891759 -432.884594 -432.883650 -432.923041 27.740 -1468.604493 -1476.551267 -1484.255195 -1371.482415 27203 gdb_27204 c1c2c(c([nH]1)N)nco2 3.48724 1.641280 1.122440 1.7358 70.14 -0.1949 0.0009 0.1958 994.6766 0.104502 -432.894071 -432.886935 -432.885991 -432.926535 26.870 -1470.055294 -1478.020266 -1485.724194 -1373.674932 27204 gdb_27205 c1c2c(c(o1)N)nco2 3.61750 1.650380 1.134800 1.3918 67.96 -0.1844 -0.0096 0.1748 969.9458 0.091900 -452.760914 -452.754241 -452.753296 -452.791842 25.932 -1398.769017 -1406.135972 -1413.246277 -1308.162365 27205 gdb_27206 c1c2c(c([nH]1)O)C=CC2 3.33558 1.558960 1.069390 0.8568 79.37 -0.1712 0.0177 0.1888 1064.7334 0.126507 -400.787274 -400.779826 -400.778882 -400.818798 29.423 -1700.247558 -1709.795108 -1718.685028 -1590.522589 27206 gdb_27207 Cc1ccn2c1C=CC2 3.18849 1.622950 1.090090 1.5480 88.89 -0.1806 -0.0067 0.1739 1098.6501 0.149909 -364.865809 -364.858135 -364.857191 -364.898160 29.637 -1885.862210 -1897.045676 -1907.121588 -1763.541253 27207 gdb_27208 Cc1c2n(cn1)CC=C2 3.36530 1.605950 1.102060 3.4524 84.06 -0.1959 -0.0172 0.1787 1073.5112 0.138815 -380.925773 -380.918380 -380.917436 -380.957788 28.222 -1774.885989 -1785.356604 -1794.839520 -1658.731563 27208 gdb_27209 c1cn2c(c1N)C=CC2 3.26910 1.626550 1.095110 1.4076 86.47 -0.1633 -0.0014 0.1619 1066.9825 0.139159 -380.909137 -380.901695 -380.900751 -380.940770 29.491 -1764.446749 -1774.886616 -1784.369532 -1648.052615 27209 gdb_27210 c1nc(c2n1CC=C2)N 3.47038 1.608450 1.108320 2.7804 81.94 -0.1731 -0.0109 0.1623 1041.3506 0.128211 -396.973335 -396.966233 -396.965289 -397.004650 27.959 -1656.127400 -1665.891440 -1674.781360 -1545.911092 27210 gdb_27211 c1cn2c(c1O)C=CC2 3.29450 1.630780 1.098310 1.4376 81.36 -0.1721 -0.0035 0.1685 1044.3786 0.126607 -400.786877 -400.779642 -400.778698 -400.818315 28.540 -1699.998437 -1709.679646 -1718.569566 -1590.219503 27211 gdb_27212 c1nc(c2n1CC=C2)O 3.51303 1.611390 1.112370 2.6882 76.71 -0.1843 -0.0143 0.1700 1018.2195 0.116005 -416.853911 -416.847175 -416.846231 -416.884900 26.654 -1593.458704 -1602.563860 -1610.860784 -1489.775392 27212 gdb_27213 Cc1c2c(c[nH]1)C=CC2 3.20687 1.564030 1.065160 1.8782 87.49 -0.1814 0.0147 0.1961 1114.2674 0.149961 -364.865384 -364.857598 -364.856654 -364.897638 30.395 -1885.595519 -1896.708703 -1906.784615 -1763.213694 27213 gdb_27214 Cc1c2c(co1)C=CC2 3.32021 1.554840 1.072990 1.0335 82.99 -0.1984 -0.0035 0.1949 1093.7710 0.137675 -384.734829 -384.727430 -384.726486 -384.766652 28.815 -1815.942020 -1826.409498 -1835.892414 -1700.027303 27214 gdb_27215 Cc1c2c(c[nH]1)nc[nH]2 3.40241 1.615810 1.103070 3.8475 79.30 -0.1740 0.0172 0.1913 1048.8996 0.127317 -396.978137 -396.970392 -396.969447 -397.010920 29.134 -1659.140699 -1668.501250 -1677.390543 -1549.845574 27215 gdb_27216 Cc1c2c(co1)nc[nH]2 3.52890 1.606880 1.111760 3.7501 75.18 -0.1890 -0.0062 0.1829 1028.5035 0.114933 -416.844668 -416.837341 -416.836397 -416.876567 27.593 -1587.658638 -1596.392936 -1604.689860 -1484.546359 27216 gdb_27217 Cc1c2c(c[nH]1)nco2 3.39138 1.656010 1.120470 3.1179 74.61 -0.1943 0.0005 0.1949 1022.4126 0.115374 -416.848833 -416.841638 -416.840694 -416.880645 27.314 -1590.272213 -1599.089342 -1607.386266 -1487.105341 27217 gdb_27218 Cc1c2c(co1)nco2 3.51821 1.645430 1.128990 1.5713 70.56 -0.2107 -0.0225 0.1882 1002.4513 0.102910 -436.713936 -436.707109 -436.706164 -436.745361 25.793 -1517.894070 -1526.053570 -1533.756870 -1421.221916 27218 gdb_27219 c1c2c(c([nH]1)N)CC=C2 3.26657 1.566720 1.071050 1.4511 83.20 -0.1793 0.0142 0.1936 1083.5507 0.139148 -380.909745 -380.902082 -380.901138 -380.941976 29.962 -1764.828274 -1775.129462 -1784.612378 -1648.809390 27219 gdb_27220 c1c2c(c(o1)N)CC=C2 3.40147 1.566090 1.080870 1.6989 79.78 -0.1778 -0.0003 0.1775 1060.1403 0.126887 -400.780660 -400.773431 -400.772487 -400.812068 28.678 -1696.097214 -1705.782188 -1714.672108 -1586.299454 27220 gdb_27221 c1c2c(c([nH]1)N)[nH]cn2 3.46817 1.615900 1.108870 4.0425 74.71 -0.1759 0.0187 0.1946 1018.8752 0.116885 -413.021929 -413.014646 -413.013702 -413.053250 28.577 -1538.016401 -1546.777682 -1555.074606 -1434.181232 27221 gdb_27222 c1c2c(c(o1)N)[nH]cn2 3.56887 1.621870 1.121830 3.1491 71.05 -0.1905 -0.0065 0.1840 996.4943 0.104227 -432.890482 -432.883466 -432.882522 -432.921705 27.161 -1467.803164 -1475.843437 -1483.547365 -1370.644063 27222 gdb_27223 c1c2c(c([nH]1)N)ocn2 3.46309 1.653770 1.126000 2.5832 70.07 -0.1965 0.0011 0.1976 993.0740 0.104758 -432.892715 -432.885821 -432.884877 -432.923892 26.780 -1469.204392 -1477.321221 -1485.025149 -1372.016426 27223 gdb_27224 c1c2c(c(o1)N)ocn2 3.59826 1.657800 1.136680 2.6213 67.23 -0.1870 -0.0162 0.1708 969.6111 0.091822 -452.757165 -452.750338 -452.749394 -452.788633 25.841 -1396.416485 -1403.686805 -1410.797737 -1306.148688 27224 gdb_27225 c1c2c(c([nH]1)O)CC=C2 3.31788 1.570660 1.073060 1.0759 79.21 -0.1745 0.0117 0.1862 1059.3160 0.126601 -400.787818 -400.780395 -400.779450 -400.819317 29.346 -1700.588923 -1710.152160 -1719.041453 -1590.848267 27225 gdb_27226 c1c2c(c([nH]1)O)[nH]cn2 3.50222 1.620180 1.111430 3.5828 70.83 -0.1753 0.0160 0.1914 995.7664 0.103899 -432.896974 -432.889779 -432.888835 -432.928218 27.950 -1471.876953 -1479.804901 -1487.508829 -1374.731029 27226 gdb_27227 Cc1ccn2c1CC=C2 3.16923 1.631380 1.091500 1.3033 86.74 -0.1946 0.0024 0.1969 1095.0124 0.149527 -364.863499 -364.855766 -364.854822 -364.896136 29.861 -1884.412665 -1895.559107 -1905.635019 -1762.271175 27227 gdb_27228 Cc1c2n(cn1)C=CC2 3.34726 1.613420 1.103500 3.3948 81.92 -0.2068 -0.0108 0.1961 1069.9761 0.138463 -380.922997 -380.915569 -380.914625 -380.955119 28.408 -1773.144024 -1783.592676 -1793.075592 -1657.056741 27228 gdb_27229 c1cn2c(c1N)CC=C2 3.24001 1.640680 1.098080 1.3933 84.23 -0.1703 0.0058 0.1761 1062.4243 0.138937 -380.907054 -380.899635 -380.898690 -380.938630 29.602 -1763.139648 -1773.593948 -1783.076236 -1646.709745 27229 gdb_27230 c1nc(c2n1C=CC2)N 3.44191 1.620680 1.111140 2.9532 79.38 -0.1801 -0.0080 0.1721 1037.1358 0.127989 -396.970320 -396.963229 -396.962285 -397.001626 28.019 -1654.235461 -1664.006403 -1672.896323 -1544.013505 27230 gdb_27231 c1cn2c(c1O)CC=C2 3.27191 1.641820 1.100640 1.0854 79.70 -0.1813 0.0026 0.1838 1040.5433 0.126338 -400.784776 -400.777544 -400.776600 -400.816187 28.697 -1698.680041 -1708.363132 -1717.253052 -1588.884163 27231 gdb_27232 c1nc(c2n1C=CC2)O 3.49079 1.621520 1.114800 2.6746 74.91 -0.1927 -0.0124 0.1803 1014.4487 0.115754 -416.851092 -416.844358 -416.843414 -416.882073 26.769 -1591.689756 -1600.796167 -1609.093091 -1488.001424 27232 gdb_27233 CC1=C2CCN2C(=N)O1 2.19806 1.961590 1.070800 3.9470 78.77 -0.1859 0.0272 0.2131 1107.5776 0.136964 -418.001818 -417.993853 -417.992909 -418.034367 29.961 -1685.929058 -1696.040110 -1705.523026 -1569.853698 27233 gdb_27234 CC1=C2CCN2C(=O)N1 2.17998 1.903970 1.039360 4.4312 77.44 -0.1814 0.0418 0.2233 1125.1347 0.137408 -418.037487 -418.029227 -418.028283 -418.070676 30.329 -1708.311676 -1718.237614 -1727.720530 -1592.637922 27234 gdb_27235 CC1=C2CCN2C(=O)O1 2.18051 1.961750 1.057080 5.4732 73.52 -0.2023 0.0247 0.2269 1098.3579 0.125068 -437.910184 -437.902317 -437.901373 -437.943050 28.811 -1640.698837 -1649.982832 -1658.872752 -1531.559961 27235 gdb_27236 NC1=C2CCN2C(=N)O1 2.21490 1.978080 1.077880 3.1574 74.70 -0.1866 0.0278 0.2144 1076.5544 0.126054 -434.046983 -434.039172 -434.038228 -434.079304 29.673 -1565.666330 -1574.984839 -1583.874759 -1455.825273 27236 gdb_27237 NC1=C2CCN2C(=O)N1 2.19895 1.936500 1.054230 5.0729 73.37 -0.1748 0.0440 0.2189 1086.7340 0.126607 -434.079531 -434.071466 -434.070522 -434.112349 29.942 -1586.090493 -1595.249615 -1604.139535 -1476.561307 27237 gdb_27238 NC1=C2CCN2C(=O)O1 2.21002 2.008020 1.079800 5.2371 69.65 -0.1836 0.0331 0.2167 1054.4703 0.114042 -453.953758 -453.945914 -453.944970 -453.986620 28.676 -1519.437742 -1527.846991 -1536.143915 -1416.673731 27238 gdb_27239 OC1=C2CCN2C(=N)O1 2.23051 2.009950 1.091320 2.8660 70.24 -0.1837 0.0358 0.2195 1044.9765 0.113484 -453.922130 -453.914508 -453.913564 -453.954266 28.750 -1499.590888 -1508.139443 -1516.436367 -1396.371305 27239 gdb_27240 OC1=C2CCN2C(=O)N1 2.20593 1.935880 1.054430 4.0740 68.92 -0.1853 0.0377 0.2230 1066.0142 0.113595 -453.955232 -453.947209 -453.946265 -453.988117 29.239 -1520.362691 -1528.659615 -1536.956539 -1417.613112 27240 gdb_27241 OC1=C2CCN2C(=O)O1 2.21401 2.010840 1.077430 3.8276 65.15 -0.1955 0.0320 0.2275 1035.3256 0.101515 -473.831114 -473.823539 -473.822595 -473.863524 27.687 -1454.748467 -1462.437962 -1470.141890 -1358.438386 27241 gdb_27242 Cc1c2c(c[nH]1)CCC2 3.01277 1.484950 1.026560 1.5733 87.55 -0.1870 0.0451 0.2321 1186.9600 0.173813 -366.069436 -366.061195 -366.060251 -366.102207 31.901 -2013.297366 -2025.902139 -2037.164043 -1877.869001 27242 gdb_27243 Cc1c2c(co1)CCC2 3.11350 1.475410 1.033970 1.0091 83.08 -0.2028 0.0232 0.2261 1166.2393 0.161478 -385.939484 -385.931596 -385.930651 -385.971913 30.415 -1944.022254 -1955.959986 -1966.628266 -1815.116846 27243 gdb_27244 Cc1c2c(c[nH]1)NCC2 3.10707 1.502570 1.039660 1.5401 84.21 -0.1661 0.0502 0.2163 1154.1878 0.162282 -382.106828 -382.098549 -382.097605 -382.139664 31.717 -1888.157011 -1899.848758 -1910.517666 -1759.146808 27244 gdb_27245 Cc1c2c(co1)NCC2 3.21072 1.495090 1.047430 1.7724 79.92 -0.1839 0.0308 0.2147 1133.2922 0.150160 -401.977843 -401.970046 -401.969102 -402.010131 30.050 -1819.488701 -1830.594355 -1840.670267 -1696.872187 27245 gdb_27246 Cc1c2c(c[nH]1)OCC2 3.16823 1.507700 1.044740 2.2118 79.90 -0.1796 0.0444 0.2240 1132.9529 0.149591 -401.983592 -401.975379 -401.974434 -402.016666 30.739 -1823.096250 -1833.940861 -1844.016145 -1700.972959 27246 gdb_27247 Cc1c2c(co1)OCC2 3.27411 1.500180 1.052030 2.2212 75.73 -0.1979 0.0236 0.2215 1112.6558 0.137462 -421.853279 -421.845540 -421.844595 -421.885813 29.031 -1753.594608 -1763.848105 -1773.330394 -1637.870026 27247 gdb_27248 Cc1c2c(c[nH]1)COC2 3.14211 1.486120 1.028700 3.4562 80.05 -0.1984 0.0360 0.2344 1141.7024 0.149501 -401.982686 -401.974375 -401.973431 -402.016635 30.342 -1822.527727 -1833.310842 -1843.386754 -1700.953506 27248 gdb_27249 Cc1c2c(co1)COC2 3.25559 1.475480 1.036400 1.0730 75.75 -0.2149 0.0132 0.2281 1120.9500 0.137245 -421.851104 -421.843252 -421.842308 -421.883979 28.857 -1752.229776 -1762.412365 -1771.895281 -1636.719175 27249 gdb_27250 Cc1c2c(c[nH]1)CCN2 3.03907 1.532100 1.046720 1.5418 84.21 -0.1755 0.0460 0.2215 1150.9261 0.162500 -382.105547 -382.097388 -382.096444 -382.138089 31.461 -1887.353172 -1899.120220 -1909.789129 -1758.158481 27250 gdb_27251 Cc1c2c(co1)CCN2 3.17411 1.513590 1.052420 1.7391 80.27 -0.1820 0.0293 0.2112 1131.8208 0.150215 -401.976905 -401.969106 -401.968162 -402.009235 29.925 -1818.900097 -1830.004497 -1840.080409 -1696.309939 27251 gdb_27252 Cc1c2c(c[nH]1)CCO2 3.06729 1.563920 1.059810 1.7432 80.47 -0.1783 0.0447 0.2230 1124.8674 0.149769 -401.983473 -401.975346 -401.974402 -402.016163 30.630 -1823.021577 -1833.920153 -1843.996065 -1700.657322 27252 gdb_27253 Cc1c2c(co1)CCO2 3.17803 1.549110 1.065600 1.6346 76.32 -0.1953 0.0228 0.2182 1105.8941 0.137585 -421.852871 -421.845175 -421.844231 -421.885243 28.934 -1753.338585 -1763.619065 -1773.101981 -1637.512346 27253 gdb_27254 Cc1c2c(c[nH]1)OCO2 3.23443 1.584270 1.081770 1.8087 72.81 -0.1905 0.0419 0.2325 1070.3921 0.125688 -437.895702 -437.887847 -437.886903 -437.928121 29.245 -1631.611251 -1640.902777 -1649.792697 -1522.191879 27254 gdb_27255 Cc1c2c(co1)OCO2 3.35150 1.571640 1.087330 0.9525 68.80 -0.2080 0.0256 0.2336 1051.8403 0.113463 -457.765047 -457.757582 -457.756637 -457.797250 27.567 -1561.895001 -1570.542703 -1578.838999 -1459.077652 27255 gdb_27256 c1c2c(c([nH]1)N)CCC2 3.06599 1.484810 1.030960 0.9546 82.96 -0.1862 0.0498 0.2360 1156.7053 0.162980 -382.113747 -382.105584 -382.104639 -382.146804 31.449 -1892.498746 -1904.263284 -1914.931565 -1763.627222 27256 gdb_27257 c1c2c(c(o1)N)CCC2 3.18178 1.485630 1.041020 1.6053 79.68 -0.1767 0.0378 0.2145 1132.0549 0.150621 -401.985177 -401.977445 -401.976501 -402.017213 30.312 -1824.090852 -1835.237294 -1845.313206 -1701.316206 27257 gdb_27258 c1c2c(c([nH]1)N)CCN2 3.15986 1.507980 1.045980 1.8606 80.09 -0.1619 0.0566 0.2185 1121.8864 0.151460 -398.150987 -398.142810 -398.141866 -398.183691 31.403 -1767.263009 -1778.129583 -1788.205495 -1644.547349 27258 gdb_27259 c1c2c(c(o1)N)CCN2 3.28433 1.505690 1.054550 2.4934 76.46 -0.1689 0.0489 0.2178 1099.2038 0.139327 -418.024030 -418.016396 -418.015452 -418.055861 29.980 -1699.867288 -1710.186046 -1719.668962 -1583.341376 27259 gdb_27260 c1c2c(c([nH]1)N)CCO2 3.22727 1.513970 1.051240 2.4238 76.03 -0.1728 0.0500 0.2228 1100.2011 0.138962 -418.027860 -418.019917 -418.018973 -418.060272 30.306 -1702.270647 -1712.395505 -1721.878421 -1586.109319 27260 gdb_27261 c1c2c(c(o1)N)CCO2 3.34884 1.511990 1.059580 2.8834 72.30 -0.1782 0.0426 0.2208 1078.2116 0.126640 -437.899783 -437.892214 -437.891269 -437.931830 28.951 -1634.172115 -1643.643109 -1652.532401 -1524.519310 27261 gdb_27262 c1c2c(c([nH]1)N)COC2 3.20079 1.484720 1.033050 2.5055 75.51 -0.2005 0.0403 0.2408 1111.6778 0.138666 -418.026981 -418.018774 -418.017830 -418.061283 29.870 -1701.719067 -1711.678262 -1721.161178 -1586.743730 27262 gdb_27263 c1c2c(c(o1)N)COC2 3.33482 1.484710 1.043640 1.9184 72.38 -0.1877 0.0289 0.2166 1086.7109 0.126392 -437.896808 -437.889131 -437.888187 -437.929157 28.787 -1632.305276 -1641.708499 -1650.598419 -1522.841979 27263 gdb_27264 c1c2c(c(o1)N)NCC2 3.21015 1.526310 1.061860 0.9436 76.28 -0.1820 0.0300 0.2119 1099.2925 0.139459 -418.022595 -418.015077 -418.014132 -418.054339 29.549 -1698.966812 -1709.358361 -1718.840650 -1582.386308 27264 gdb_27265 c1c2c(c([nH]1)N)OCC2 3.12536 1.560710 1.063900 0.7137 75.69 -0.1801 0.0489 0.2290 1095.7219 0.139121 -418.027230 -418.019334 -418.018390 -418.059578 30.118 -1701.875317 -1712.029667 -1721.512583 -1585.673827 27265 gdb_27266 c1c2c(c(o1)N)OCC2 3.23040 1.553140 1.072090 1.6179 72.27 -0.1979 0.0221 0.2200 1076.4026 0.126585 -437.896472 -437.888934 -437.887990 -437.928548 28.677 -1632.094433 -1641.584879 -1650.474799 -1522.459826 27266 gdb_27267 c1c2c(c([nH]1)N)OCO2 3.29906 1.584370 1.087430 1.1720 68.46 -0.1901 0.0462 0.2362 1039.7646 0.114983 -453.939399 -453.931752 -453.930807 -453.971537 28.775 -1510.427341 -1518.960208 -1527.256505 -1407.209013 27267 gdb_27268 c1c2c(c(o1)N)OCO2 3.41619 1.585140 1.096360 1.5056 65.14 -0.1853 0.0377 0.2230 1017.3961 0.102533 -473.808058 -473.800711 -473.799767 -473.839963 27.484 -1440.280620 -1448.113187 -1455.817115 -1343.653646 27268 gdb_27269 c1c2c(c([nH]1)O)CCC2 3.10865 1.490330 1.033510 0.7142 78.92 -0.1749 0.0576 0.2325 1131.1250 0.150411 -401.991756 -401.983858 -401.982914 -402.023841 30.902 -1828.219234 -1839.261509 -1849.337421 -1705.475336 27269 gdb_27270 c1c2c(c([nH]1)O)CCN2 3.20693 1.509120 1.047050 1.2799 75.58 -0.1625 0.0655 0.2280 1098.1349 0.138863 -418.029322 -418.021362 -418.020418 -418.061464 30.724 -1703.188065 -1713.302255 -1722.785171 -1586.857309 27270 gdb_27271 c1c2c(c([nH]1)O)CCO2 3.27036 1.515370 1.052700 2.1273 71.44 -0.1736 0.0605 0.2341 1076.4368 0.126238 -437.905934 -437.898094 -437.897150 -437.938134 29.692 -1638.031923 -1647.332862 -1656.222782 -1528.475127 27271 gdb_27272 [O-]C1=C2C[NH2+]CC2=CO1 3.19515 1.523060 1.069870 11.9635 77.57 -0.1319 -0.0052 0.1267 1068.0490 0.126962 -437.853279 -437.846083 -437.845138 -437.884981 28.114 -1604.990437 -1614.695491 -1623.584784 -1495.121141 27272 gdb_27273 c1c2c(c([nH]1)O)COC2 3.25361 1.488750 1.035450 2.2912 71.57 -0.1864 0.0492 0.2357 1086.2003 0.126090 -437.904227 -437.896293 -437.895349 -437.937007 29.367 -1636.960765 -1646.202718 -1655.092638 -1527.767924 27273 gdb_27274 c1c2c(c([nH]1)O)NCC2 3.13016 1.540520 1.057020 0.3846 75.31 -0.1706 0.0550 0.2256 1093.6452 0.139223 -418.026570 -418.018842 -418.017898 -418.058435 30.274 -1701.461161 -1711.720933 -1721.203849 -1584.956585 27274 gdb_27275 c1c2c(c(o1)O)NCC2 3.25297 1.527140 1.063480 1.1420 71.94 -0.1801 0.0301 0.2101 1075.9048 0.126610 -437.897576 -437.890111 -437.889166 -437.929391 28.815 -1632.787203 -1642.323457 -1651.212750 -1522.988816 27275 gdb_27276 c1c2c(c([nH]1)O)OCC2 3.16881 1.566420 1.066560 0.8725 71.57 -0.1687 0.0526 0.2213 1070.3819 0.126105 -437.902357 -437.894447 -437.893503 -437.934667 29.802 -1635.787324 -1645.044336 -1653.934256 -1526.299553 27276 gdb_27277 c1c2c(c([nH]1)O)OCO2 3.34466 1.588780 1.089440 1.3400 64.28 -0.1827 0.0521 0.2348 1015.3688 0.102291 -473.814560 -473.807094 -473.806149 -473.846339 28.145 -1444.360683 -1452.118577 -1459.821877 -1347.654644 27277 gdb_27278 Cc1ccn2c1CCC2 2.98960 1.548740 1.053050 2.0095 87.30 -0.1875 0.0550 0.2425 1164.6599 0.173884 -366.070396 -366.062242 -366.061298 -366.103363 31.143 -2013.899774 -2026.559141 -2037.821045 -1878.594401 27278 gdb_27279 Cc1c2n(cn1)CCC2 3.14358 1.531710 1.063890 3.9758 82.56 -0.2026 0.0419 0.2446 1139.7894 0.162811 -382.130848 -382.122959 -382.122015 -382.163522 29.770 -1903.229777 -1915.166253 -1925.835161 -1774.117918 27279 gdb_27280 Cc1ccn2c1NCC2 3.01617 1.599080 1.074830 2.6049 83.77 -0.1743 0.0557 0.2300 1128.8500 0.162532 -382.106216 -382.098196 -382.097252 -382.138820 30.662 -1887.772975 -1899.627248 -1910.296156 -1758.617190 27280 gdb_27281 Cc1ccn2c1OCC2 3.04071 1.632940 1.088700 2.7224 79.87 -0.1767 0.0528 0.2295 1103.3571 0.149774 -401.982199 -401.974228 -401.973284 -402.014970 29.840 -1822.222130 -1833.218598 -1843.294510 -1699.908703 27281 gdb_27282 Cc1c2n(cn1)CCO2 3.20524 1.609710 1.098390 4.4594 75.53 -0.1926 0.0375 0.2300 1079.8802 0.138641 -418.040740 -418.033037 -418.032093 -418.073281 28.429 -1710.352963 -1720.628423 -1730.111339 -1594.272583 27282 gdb_27283 c1cn2c(c1N)CCC2 3.05264 1.555140 1.058290 2.0099 83.98 -0.1662 0.0562 0.2225 1132.1098 0.163113 -382.113171 -382.105215 -382.104271 -382.145519 30.953 -1892.137300 -1904.031733 -1914.700641 -1762.820873 27283 gdb_27284 c1nc(c2n1CCC2)N 3.22886 1.535510 1.069630 3.5612 79.35 -0.1759 0.0420 0.2180 1107.3737 0.152227 -398.177493 -398.169886 -398.168942 -398.209492 29.428 -1783.895763 -1795.120016 -1805.195928 -1660.737709 27284 gdb_27285 c1cn2c(c1N)NCC2 3.07218 1.609100 1.082470 2.0673 80.29 -0.1598 0.0559 0.2157 1095.1447 0.151858 -398.148364 -398.140563 -398.139619 -398.180530 30.330 -1765.617053 -1776.719570 -1786.795482 -1642.563793 27285 gdb_27286 c1cn2c(c1N)OCC2 3.09588 1.638880 1.094310 2.8615 76.18 -0.1637 0.0529 0.2165 1071.5140 0.138966 -418.022536 -418.014733 -418.013789 -418.054890 29.609 -1698.929789 -1709.142498 -1718.625414 -1582.732065 27286 gdb_27287 c1nc(c2n1CCO2)N 3.29522 1.610020 1.104200 4.0756 72.09 -0.1701 0.0371 0.2073 1048.5504 0.127815 -434.084355 -434.076813 -434.075869 -434.116522 28.220 -1589.117597 -1598.604905 -1607.494825 -1479.179903 27287 gdb_27288 c1cn2c(c1O)CCC2 3.07992 1.556300 1.060580 1.5081 79.66 -0.1765 0.0519 0.2284 1109.8900 0.150555 -401.991375 -401.983633 -401.982689 -402.023472 30.072 -1827.980153 -1839.120320 -1849.196232 -1705.243785 27288 gdb_27289 c1nc(c2n1CCC2)O 3.26927 1.536770 1.073320 3.2650 75.07 -0.1883 0.0361 0.2244 1084.0602 0.139999 -418.058732 -418.051499 -418.050555 -418.090357 28.207 -1721.643105 -1732.213494 -1741.696410 -1604.987927 27289 gdb_27290 c1cn2c(c1O)NCC2 3.09743 1.607440 1.084490 3.5201 75.71 -0.1722 0.0511 0.2233 1072.2975 0.139396 -418.025144 -418.017639 -418.016695 -418.056997 29.307 -1700.566333 -1710.966039 -1720.448955 -1584.054227 27290 gdb_27291 c1nc(c2n1CCN2)O 3.31338 1.578670 1.094460 3.8497 71.61 -0.1787 0.0349 0.2136 1050.1511 0.128415 -434.091024 -434.083853 -434.082909 -434.122577 27.807 -1593.302454 -1603.022569 -1611.912489 -1482.979470 27291 gdb_27292 c1cn2c(c1O)OCC2 3.13523 1.635010 1.094800 3.6138 71.78 -0.1700 0.0487 0.2187 1049.3121 0.126345 -437.899129 -437.891541 -437.890597 -437.931199 28.805 -1633.761725 -1643.220795 -1652.110715 -1524.123352 27292 gdb_27293 c1nc(c2n1CCO2)O 3.34661 1.608400 1.107120 4.1312 67.86 -0.1801 0.0310 0.2110 1026.0052 0.115494 -453.963543 -453.956397 -453.955453 -453.995151 27.134 -1525.577918 -1534.425167 -1542.722091 -1422.027010 27293 gdb_27294 CC1=CC(=[NH2+])C([O-])=CO1 3.35166 1.344700 0.965430 5.4096 82.31 -0.1772 -0.0427 0.1346 1171.9491 0.124245 -437.927482 -437.919166 -437.918222 -437.960405 31.309 -1651.553487 -1660.555731 -1669.445651 -1542.450380 27294 gdb_27295 Cc1cc(=O)c(c[nH]1)C 3.16528 1.311290 0.937910 6.3826 83.99 -0.2087 -0.0065 0.2022 1245.1589 0.148369 -402.026941 -402.018153 -402.017209 -402.060260 32.787 -1850.298138 -1860.781931 -1870.857843 -1728.328586 27295 gdb_27296 Cc1cc(=O)c(co1)C 3.19717 1.329750 0.950140 3.8942 79.29 -0.2301 -0.0293 0.2008 1218.4812 0.135670 -421.893195 -421.884663 -421.883719 -421.926329 31.477 -1778.642258 -1788.398140 -1797.881056 -1663.294181 27296 gdb_27297 Cc1cc(=O)c(c[nH]1)N 3.25812 1.326180 0.949060 5.9383 82.22 -0.1856 -0.0059 0.1797 1204.7378 0.137786 -418.078636 -418.070200 -418.069256 -418.111475 32.393 -1734.133044 -1743.948540 -1753.431456 -1618.239662 27297 gdb_27298 Cc1cc(=O)c(co1)N 3.30244 1.343380 0.961540 3.4726 77.44 -0.2077 -0.0287 0.1790 1178.4127 0.125061 -437.943907 -437.935736 -437.934791 -437.976441 31.136 -1661.860323 -1670.953556 -1679.842848 -1552.513114 27298 gdb_27299 Cc1cc(=O)c(c[nH]1)O 3.17993 1.332260 0.944430 7.4873 77.15 -0.1995 -0.0087 0.1909 1190.0620 0.124891 -437.944496 -437.936119 -437.935174 -437.977321 31.621 -1662.229925 -1671.193891 -1680.083184 -1553.065322 27299 gdb_27300 Cc1cc(=O)c(co1)O 3.22009 1.350880 0.957300 5.0021 72.56 -0.2279 -0.0319 0.1960 1163.3375 0.112284 -457.810323 -457.802273 -457.801329 -457.842871 30.147 -1590.306099 -1598.586708 -1606.883632 -1487.705240 27300 gdb_27301 Cc1c[nH]c(cc1=O)N 3.19345 1.328700 0.945360 6.5950 80.59 -0.2060 -0.0003 0.2056 1205.6652 0.137708 -418.076795 -418.068293 -418.067349 -418.109553 32.472 -1732.977800 -1742.751880 -1752.234796 -1617.033590 27301 gdb_27302 Cc1c[nH]c(nc1=O)N 3.23871 1.394290 0.981720 7.3631 75.73 -0.2223 -0.0091 0.2132 1156.0254 0.126144 -434.143413 -434.135109 -434.134165 -434.176092 31.400 -1626.177023 -1635.186170 -1644.076090 -1516.560614 27302 gdb_27303 Cc1c[nH]c(cc1=O)O 3.21178 1.333230 0.947580 5.3492 75.52 -0.2118 -0.0033 0.2085 1179.4343 0.125214 -437.957721 -437.949481 -437.948536 -437.990292 31.339 -1670.528732 -1679.578667 -1688.467959 -1561.204741 27303 gdb_27304 CC1=CNC(O)=NC1=N 3.21605 1.399350 0.980900 4.5617 76.38 -0.2067 -0.0055 0.2012 1150.4652 0.126528 -434.129273 -434.121252 -434.120307 -434.161655 30.713 -1617.304046 -1626.490778 -1635.380070 -1507.501266 27304 gdb_27305 Cc1c[nH]c(nc1=O)O 3.25535 1.401040 0.985380 5.8227 70.75 -0.2327 -0.0171 0.2156 1130.0427 0.114154 -454.027953 -454.020059 -454.019114 -454.060364 29.697 -1565.995773 -1574.373645 -1582.669942 -1462.948755 27305 gdb_27306 Cc1coc(cc1=O)N 3.22896 1.352940 0.959740 4.9425 76.24 -0.2218 -0.0161 0.2057 1176.4047 0.124895 -437.946812 -437.938507 -437.937563 -437.979480 31.404 -1663.683236 -1672.692383 -1681.582303 -1554.420114 27306 gdb_27307 CC1=COC(N)=NC1=N 3.23133 1.416810 0.991400 4.3303 76.68 -0.2220 -0.0105 0.2114 1148.8370 0.125927 -434.118552 -434.110361 -434.109417 -434.151104 31.140 -1610.576522 -1619.656577 -1628.546497 -1500.880419 27307 gdb_27308 Cc1coc(nc1=O)N 3.26868 1.419210 0.995940 5.4994 71.11 -0.2370 -0.0235 0.2135 1128.1681 0.113320 -454.015623 -454.007450 -454.006506 -454.048287 30.406 -1558.258587 -1566.461384 -1574.758308 -1455.370329 27308 gdb_27309 CC1=COC(O)=CC1=N 3.22034 1.352690 0.958130 3.5459 76.78 -0.2128 -0.0124 0.2005 1172.8996 0.124994 -437.925829 -437.917748 -437.916803 -437.958245 30.855 -1650.516215 -1659.665924 -1668.555216 -1541.094961 27309 gdb_27310 Cc1coc(cc1=O)O 3.24659 1.355340 0.961790 4.9094 71.29 -0.2314 -0.0256 0.2058 1152.3040 0.112493 -457.824007 -457.815988 -457.815044 -457.856507 30.008 -1598.892932 -1607.192994 -1615.489918 -1496.261953 27310 gdb_27311 CC1=COC(O)=NC1=N 3.25503 1.415470 0.992470 4.3847 71.86 -0.2345 -0.0219 0.2126 1127.1303 0.113688 -453.992218 -453.984389 -453.983445 -454.024563 29.490 -1543.571739 -1551.990399 -1560.287323 -1440.483305 27311 gdb_27312 Cc1coc(nc1=O)O 3.28413 1.422810 0.998790 3.3742 66.20 -0.2515 -0.0360 0.2155 1104.8876 0.101559 -473.892998 -473.885337 -473.884392 -473.925356 28.297 -1493.581234 -1501.216764 -1508.920064 -1397.238522 27312 gdb_27313 CC1=NC(=N)C(C)=CO1 3.20239 1.386030 0.979000 3.2935 80.10 -0.2294 -0.0221 0.2073 1192.4011 0.136300 -418.058796 -418.050282 -418.049338 -418.091991 31.401 -1721.683266 -1731.449816 -1740.932732 -1606.013277 27313 gdb_27314 CC1=NC(=N)C(N)=CO1 3.30072 1.401800 0.990980 2.8460 78.16 -0.2034 -0.0208 0.1826 1152.6256 0.125565 -434.109500 -434.101256 -434.100312 -434.142290 31.189 -1604.896311 -1613.943108 -1622.833028 -1495.349554 27314 gdb_27315 CC1=NC(=N)C(O)=CN1 3.33576 1.387800 0.986090 5.1544 78.03 -0.1982 -0.0104 0.1878 1150.4338 0.126149 -434.123935 -434.115843 -434.114899 -434.156984 30.545 -1613.954403 -1623.096582 -1631.986502 -1504.570172 27315 gdb_27316 Cc1c[nH]c(nc1=O)C 3.21585 1.367170 0.970820 7.1059 79.07 -0.2254 -0.0138 0.2116 1198.0566 0.136487 -418.086031 -418.077322 -418.076378 -418.119687 31.778 -1738.773473 -1748.417659 -1757.900575 -1623.392766 27316 gdb_27317 Cc1coc(nc1=O)C 3.24472 1.385240 0.982540 4.7118 74.41 -0.2454 -0.0376 0.2078 1172.9503 0.123693 -437.954286 -437.945795 -437.944851 -437.987683 30.607 -1668.373239 -1677.265669 -1686.155589 -1559.567570 27317 gdb_27318 Cc1[nH]cc(c(=O)n1)N 3.30039 1.387520 0.983840 6.7243 77.45 -0.1985 -0.0118 0.1867 1156.7642 0.125902 -434.138142 -434.129768 -434.128824 -434.171513 31.416 -1622.869423 -1631.834644 -1640.724564 -1513.687250 27318 gdb_27319 Cc1nc(=O)c(co1)N 3.34353 1.403450 0.995630 4.4596 72.63 -0.2186 -0.0363 0.1823 1132.2611 0.113045 -454.005091 -453.996927 -453.995983 -454.038007 30.313 -1551.649662 -1559.858107 -1568.155031 -1448.919536 27319 gdb_27320 Cc1[nH]cc(c(=O)n1)O 3.36461 1.393130 0.991320 6.4429 72.23 -0.2194 -0.0246 0.1948 1129.5184 0.113968 -454.020451 -454.012506 -454.011562 -454.054053 29.363 -1561.288200 -1569.634070 -1577.930994 -1458.988545 27320 gdb_27321 Cc1nc(=O)c(co1)O 3.27109 1.409380 0.991040 5.8970 67.87 -0.2424 -0.0403 0.2020 1117.4617 0.100298 -473.871354 -473.863337 -473.862393 -473.904243 29.256 -1479.999429 -1487.411566 -1495.115494 -1383.989925 27321 gdb_27322 NC1=CC(=N)C(O)=CN1 3.20758 1.346400 0.950600 6.1207 79.33 -0.1804 0.0047 0.1852 1169.5317 0.126823 -434.097268 -434.089135 -434.088191 -434.129427 32.040 -1597.220621 -1606.337071 -1615.226991 -1487.277906 27322 gdb_27323 NC1=CC(=[NH2+])C([O-])=CO1 3.39273 1.366760 0.975020 6.6651 78.17 -0.1655 -0.0269 0.1386 1130.2930 0.113509 -453.980211 -453.972244 -453.971299 -454.012188 31.254 -1536.037238 -1544.369302 -1552.665599 -1432.717881 27323 gdb_27324 c1c(=O)c(c[nH]c1N)N 3.28585 1.343420 0.956320 6.1743 78.42 -0.1844 0.0009 0.1852 1165.9274 0.127142 -434.128029 -434.119901 -434.118956 -434.160125 32.103 -1616.523425 -1625.643013 -1634.532306 -1506.541177 27324 gdb_27325 c1c(=O)c(coc1N)N 3.33520 1.366780 0.971250 4.5898 73.94 -0.2030 -0.0137 0.1893 1136.7785 0.114313 -453.997549 -453.989633 -453.988688 -454.029532 31.050 -1546.916989 -1555.281056 -1563.577353 -1443.601397 27325 gdb_27326 c1c(=O)c(c[nH]c1N)O 3.20887 1.349740 0.951940 7.5087 73.54 -0.1992 -0.0030 0.1962 1151.0525 0.114294 -453.994015 -453.985963 -453.985019 -454.026175 31.254 -1544.699372 -1552.978098 -1561.275022 -1441.494850 27326 gdb_27327 c1c(=O)c(coc1N)O 3.25219 1.374330 0.966810 5.9237 69.25 -0.2226 -0.0176 0.2050 1121.9889 0.101508 -473.863624 -473.855801 -473.854857 -473.895678 30.098 -1475.148785 -1482.682658 -1490.386586 -1378.615310 27327 gdb_27328 c1c(=O)c(c[nH]c1O)N 3.30509 1.348100 0.958540 4.8319 73.29 -0.1887 -0.0004 0.1883 1139.8558 0.114621 -454.008991 -454.001114 -454.000169 -454.040901 31.020 -1554.096947 -1562.485487 -1570.781784 -1450.735547 27328 gdb_27329 NC1=CNC(O)=NC1=N 3.30199 1.416590 0.992370 3.9798 74.06 -0.1859 0.0024 0.1884 1111.3121 0.115753 -450.180409 -450.172664 -450.171720 -450.212283 30.553 -1500.788175 -1509.258919 -1517.555843 -1397.043994 27329 gdb_27330 c1c(c(=O)nc([nH]1)O)N 3.33940 1.420770 0.997730 5.4181 68.53 -0.2012 -0.0106 0.1905 1090.2331 0.103506 -470.079093 -470.071549 -470.070605 -470.110855 29.445 -1449.482412 -1457.190732 -1464.894660 -1352.405514 27330 gdb_27331 NC1=COC(O)=CC1=N 3.32485 1.365260 0.968810 3.0485 74.35 -0.1975 -0.0090 0.1885 1134.1372 0.114250 -453.976855 -453.969081 -453.968137 -454.008752 30.624 -1533.931318 -1542.384492 -1550.681416 -1430.561760 27331 gdb_27332 c1c(=O)c(coc1O)N 3.35396 1.370030 0.973620 4.5408 68.96 -0.2120 -0.0227 0.1894 1112.4833 0.101922 -473.875170 -473.867550 -473.866606 -473.906977 29.655 -1482.394004 -1490.055261 -1497.759189 -1385.705534 27332 gdb_27333 NC1=COC(O)=NC1=N 3.35642 1.431640 1.004650 4.0541 69.38 -0.2089 -0.0164 0.1925 1087.8782 0.102963 -470.042890 -470.035361 -470.034417 -470.074692 29.298 -1426.764703 -1434.482436 -1442.186364 -1329.712906 27333 gdb_27334 c1c(c(=O)nc(o1)O)N 3.38133 1.441760 1.011810 3.1325 63.90 -0.2220 -0.0314 0.1906 1065.0622 0.090895 -489.943508 -489.936198 -489.935254 -489.975207 28.070 -1376.672542 -1383.639147 -1390.750079 -1286.293676 27334 gdb_27335 NC1=NC(=N)C(N)=CO1 3.32782 1.432320 1.003130 3.8580 74.20 -0.1987 -0.0058 0.1930 1110.0144 0.115238 -450.168720 -450.160847 -450.159903 -450.200718 30.881 -1493.453222 -1501.843645 -1510.140569 -1389.786853 27335 gdb_27336 NC1=[NH+]C(=N)C([O-])=CN1 3.22479 1.398510 0.980650 8.4459 79.98 -0.1742 -0.0304 0.1438 1126.3080 0.115171 -450.144451 -450.136465 -450.135520 -450.176945 30.381 -1478.224206 -1486.543721 -1494.840017 -1374.869081 27336 gdb_27337 c1c(c(=O)nc([nH]1)N)N 3.32234 1.413520 0.993850 6.9357 73.55 -0.1938 -0.0042 0.1896 1116.2213 0.115520 -450.194511 -450.186557 -450.185613 -450.226553 31.099 -1509.637307 -1517.976901 -1526.273825 -1405.998548 27337 gdb_27338 c1c(c(=O)nc(o1)N)N 3.36675 1.437080 1.008820 5.0855 68.76 -0.2105 -0.0192 0.1913 1088.4760 0.102701 -470.065983 -470.058178 -470.057234 -470.097994 30.093 -1441.255769 -1448.800309 -1456.504237 -1344.335121 27338 gdb_27339 c1c(c(=O)nc([nH]1)N)O 3.38855 1.420760 1.002170 6.8928 68.64 -0.2133 -0.0143 0.1990 1088.2593 0.103577 -470.077396 -470.069905 -470.068961 -470.109097 29.155 -1448.417529 -1456.159107 -1463.863035 -1351.302353 27339 gdb_27340 OC1=CC(=N)C(O)=CN1 3.20325 1.347830 0.950390 6.3314 75.28 -0.1888 -0.0024 0.1864 1147.2715 0.113805 -453.967619 -453.959665 -453.958721 -453.999718 31.068 -1528.135645 -1536.475867 -1544.772791 -1424.892844 27340 gdb_27341 c1c(=O)c(c[nH]c1O)O 3.22896 1.354240 0.954090 6.3756 68.54 -0.2034 -0.0041 0.1993 1125.0789 0.101701 -473.874851 -473.867009 -473.866065 -473.906877 30.229 -1482.193828 -1489.715779 -1497.419707 -1385.642783 27341 gdb_27342 c1c(=O)c(coc1O)O 3.27227 1.377070 0.969200 6.0742 64.42 -0.2329 -0.0268 0.2061 1097.8135 0.089100 -493.740775 -493.733226 -493.732282 -493.772680 28.720 -1410.330870 -1417.148128 -1424.259060 -1320.441461 27342 gdb_27343 OC1=NC(=N)C(O)=CN1 3.37840 1.420880 1.000210 4.0015 69.34 -0.2027 -0.0066 0.1961 1083.8779 0.103708 -470.063883 -470.056607 -470.055663 -470.095414 28.605 -1439.938000 -1447.814493 -1455.518421 -1342.716148 27343 gdb_27344 CC1=CC(=N)N=C(C)O1 1.99826 1.842380 0.970110 4.1974 81.31 -0.2274 -0.0210 0.2064 1199.0198 0.136024 -418.062127 -418.053575 -418.052631 -418.095392 31.483 -1723.773498 -1733.516203 -1742.999119 -1608.147435 27344 gdb_27345 CC1=CC(=N)N=C(N)O1 2.06244 1.850120 0.981680 5.1280 77.97 -0.2190 -0.0100 0.2090 1159.7001 0.125667 -434.122077 -434.113856 -434.112912 -434.154704 31.186 -1612.788491 -1621.849721 -1630.739641 -1503.139451 27345 gdb_27346 CC1=CC(=N)N=C(O)N1 2.01387 1.830910 0.964780 5.2416 77.37 -0.2054 -0.0060 0.1994 1169.6070 0.126271 -434.130903 -434.122807 -434.121863 -434.163458 30.797 -1618.326886 -1627.466554 -1636.356474 -1508.632665 27346 gdb_27347 CC1=CC(=N)N=C(O)O1 2.07545 1.855270 0.985580 2.9294 73.19 -0.2316 -0.0202 0.2115 1137.3289 0.113801 -454.000137 -453.992376 -453.991432 -454.032480 29.219 -1548.540982 -1557.002314 -1565.299238 -1445.451294 27347 gdb_27348 Cc1cc(=O)cc([nH]1)C 1.85751 1.798370 0.924270 6.9581 83.98 -0.2069 -0.0068 0.2001 1254.2512 0.148186 -402.027418 -402.018616 -402.017672 -402.060819 32.853 -1850.597460 -1861.072467 -1871.148379 -1728.679363 27348 gdb_27349 Cc1cc(=O)cc(o1)C 1.96294 1.776080 0.943340 4.7503 79.79 -0.2257 -0.0279 0.1978 1220.2635 0.135441 -421.895976 -421.887458 -421.886514 -421.929113 31.535 -1780.387360 -1790.152028 -1799.634944 -1665.041166 27349 gdb_27350 Cc1cc(=O)cc([nH]1)N 1.89002 1.811940 0.932080 7.1271 80.68 -0.2037 -0.0020 0.2017 1217.4898 0.137546 -418.077371 -418.068875 -418.067931 -418.110176 32.503 -1733.339245 -1743.117091 -1752.600007 -1617.424528 27350 gdb_27351 Cc1cc(=O)cc(o1)N 2.00622 1.790580 0.952440 5.6914 76.78 -0.2174 -0.0159 0.2015 1182.3952 0.124708 -437.949390 -437.941120 -437.940176 -437.982024 31.412 -1665.300954 -1674.332064 -1683.221984 -1556.016497 27351 gdb_27352 Cc1cc(=O)cc([nH]1)O 1.90602 1.814350 0.934950 5.9446 75.83 -0.2094 -0.0046 0.2048 1193.1495 0.125055 -437.958412 -437.950167 -437.949223 -437.991047 31.383 -1670.962341 -1680.009138 -1688.899058 -1561.678511 27352 gdb_27353 Cc1cc(=O)cc(o1)O 2.01339 1.795360 0.954700 5.8291 72.04 -0.2268 -0.0253 0.2016 1160.1665 0.112241 -457.826648 -457.818631 -457.817687 -457.859161 30.065 -1600.550183 -1608.851500 -1617.148424 -1497.927361 27353 gdb_27354 Cc1cc(=O)nc([nH]1)C 1.94277 1.820790 0.951060 7.8442 79.08 -0.2223 -0.0150 0.2073 1212.4204 0.136321 -418.087067 -418.078350 -418.077406 -418.120683 31.836 -1739.423573 -1749.062738 -1758.545654 -1624.017765 27354 gdb_27355 Cc1cc(=O)nc(o1)C 2.00018 1.842170 0.970510 5.7051 74.96 -0.2417 -0.0360 0.2057 1179.3382 0.123450 -437.957748 -437.949250 -437.948306 -437.991172 30.660 -1670.545675 -1679.433712 -1688.323632 -1561.756949 27355 gdb_27356 Cc1cc(=O)nc([nH]1)N 1.99665 1.829630 0.961620 8.0577 75.82 -0.2189 -0.0106 0.2082 1173.5097 0.125957 -434.144722 -434.136393 -434.135449 -434.177496 31.436 -1626.998433 -1635.991892 -1644.881812 -1517.441636 27356 gdb_27357 Cc1cc(=O)nc(o1)N 2.06888 1.848450 0.982540 6.4229 71.71 -0.2330 -0.0234 0.2096 1139.3436 0.113107 -454.019012 -454.010846 -454.009902 -454.051698 30.415 -1560.385215 -1568.592405 -1576.889329 -1457.510762 27357 gdb_27358 Cc1cc(=O)nc([nH]1)O 2.01299 1.835470 0.965850 6.6140 71.08 -0.2289 -0.0181 0.2109 1149.1924 0.113958 -454.029463 -454.021544 -454.020600 -454.061973 29.730 -1566.943311 -1575.305496 -1583.602420 -1463.958417 27358 gdb_27359 Cc1cc(=O)nc(o1)O 2.08066 1.854790 0.986630 4.4355 67.07 -0.2471 -0.0351 0.2120 1117.0857 0.101337 -473.896758 -473.889103 -473.888159 -473.929125 28.323 -1495.940668 -1503.579962 -1511.283890 -1399.603604 27359 gdb_27360 CC1=NC(=N)C=C(N)O1 2.02542 1.871260 0.979390 5.2352 78.38 -0.2077 -0.0153 0.1924 1161.3654 0.125272 -434.114538 -434.106209 -434.105265 -434.147380 31.352 -1608.057701 -1617.051160 -1625.941080 -1498.543575 27360 gdb_27361 CC1=NC(=N)C=C(O)N1 1.96500 1.861250 0.961600 5.5908 77.31 -0.1993 -0.0070 0.1922 1171.0885 0.125487 -434.119618 -434.111273 -434.110329 -434.152533 31.415 -1611.245447 -1620.228866 -1629.118786 -1501.777129 27361 gdb_27362 CC1=NC(=N)C=C(O)O1 2.02776 1.879110 0.981240 5.3247 73.48 -0.2208 -0.0246 0.1962 1139.2926 0.112708 -453.991552 -453.983430 -453.982486 -454.024302 30.142 -1543.153818 -1551.388618 -1559.685542 -1440.319525 27362 gdb_27363 CC1=NC(=N)N=C(C)N1 2.00272 1.863770 0.977150 7.4053 80.53 -0.2215 -0.0220 0.1994 1191.5901 0.136724 -414.246089 -414.237283 -414.236339 -414.280164 31.856 -1678.336199 -1687.918889 -1697.401805 -1562.858228 27363 gdb_27364 CC1=NC(=N)N=C(C)O1 1.97539 1.965170 0.997310 5.1658 76.35 -0.2495 -0.0299 0.2196 1158.9661 0.124058 -434.120608 -434.112117 -434.111173 -434.154163 30.557 -1611.866681 -1620.758483 -1629.648403 -1502.799969 27364 gdb_27365 CC1=NC(=N)[NH+]=C(N)[N-]1 2.00348 1.948670 0.994370 4.5514 77.54 -0.2169 -0.0227 0.1943 1146.1074 0.126647 -430.320023 -430.311712 -430.310768 -430.352884 31.253 -1576.126278 -1585.130405 -1594.020325 -1466.263885 27365 gdb_27366 CC1=NC(=N)N=C(N)O1 2.03922 1.973550 1.009610 6.3513 73.24 -0.2337 -0.0217 0.2120 1119.3885 0.113671 -450.181434 -450.173241 -450.172296 -450.214345 30.319 -1501.431372 -1509.620992 -1517.917288 -1398.337918 27366 gdb_27367 CC1=NC(=N)N=C(O)N1 2.03842 1.910600 0.992330 6.2623 72.56 -0.2247 -0.0195 0.2052 1128.6352 0.114263 -450.187399 -450.179353 -450.178409 -450.220368 29.793 -1505.174463 -1513.456327 -1521.753251 -1402.117405 27367 gdb_27368 CC1=NC(=N)N=C(O)O1 2.05126 1.978220 1.013360 3.9983 68.54 -0.2506 -0.0330 0.2177 1097.4116 0.101816 -470.058723 -470.051024 -470.050080 -470.091297 28.294 -1436.700053 -1444.311110 -1452.015038 -1340.132693 27368 gdb_27369 Cc1[nH]c(cc(=O)n1)N 1.95183 1.859110 0.959360 8.3106 76.00 -0.2181 -0.0094 0.2087 1175.3008 0.125597 -434.137809 -434.129359 -434.128415 -434.170884 31.588 -1622.660463 -1631.577993 -1640.467913 -1513.292547 27369 gdb_27370 Cc1nc(=O)cc(o1)N 2.02790 1.871730 0.979910 6.8652 72.18 -0.2314 -0.0243 0.2071 1141.4183 0.112740 -454.012180 -454.003942 -454.002998 -454.045035 30.579 -1556.098073 -1564.260083 -1572.557007 -1453.329669 27370 gdb_27371 Cc1[nH]c(cc(=O)n1)O 1.95787 1.870580 0.962370 6.9795 71.24 -0.2251 -0.0145 0.2107 1151.1382 0.113191 -454.018112 -454.009959 -454.009015 -454.050995 30.310 -1559.820457 -1568.035804 -1576.332728 -1457.069623 27371 gdb_27372 Cc1nc(=O)cc(o1)O 2.03017 1.879000 0.981780 6.4258 67.49 -0.2447 -0.0348 0.2098 1119.7625 0.100287 -473.888486 -473.880514 -473.879570 -473.921232 29.178 -1490.749913 -1498.190288 -1505.894216 -1394.650675 27372 gdb_27373 Cc1nc(=O)nc(o1)C 1.98131 1.964270 0.998600 6.3588 70.06 -0.2574 -0.0452 0.2122 1139.3128 0.111435 -454.017860 -454.009358 -454.008414 -454.051972 29.753 -1559.662324 -1567.658672 -1575.955596 -1457.682699 27373 gdb_27374 Cc1[nH]c(nc(=O)n1)N 2.02744 1.907180 0.989870 9.0959 71.06 -0.2336 -0.0207 0.2130 1132.4123 0.113939 -450.204119 -450.195805 -450.194860 -450.237367 30.532 -1515.666413 -1523.780105 -1532.076401 -1412.784430 27374 gdb_27375 Cc1nc(=O)nc(o1)N 2.04752 1.972180 1.011110 7.4433 67.03 -0.2493 -0.0331 0.2162 1099.2763 0.101007 -470.080515 -470.072294 -470.071350 -470.113697 29.615 -1450.374729 -1457.658226 -1465.362154 -1354.188895 27375 gdb_27376 Cc1nc(=O)nc(o1)O 2.05742 1.979240 1.015130 5.0893 62.51 -0.2646 -0.0462 0.2184 1077.4168 0.089301 -489.957189 -489.949546 -489.948602 -489.989968 27.419 -1385.257493 -1392.015137 -1399.126069 -1295.556336 27376 gdb_27377 NC1=CC(=N)C=C(O)O1 2.04413 1.816270 0.962790 5.1798 75.00 -0.2017 0.0030 0.2046 1144.1669 0.113825 -453.979277 -453.971292 -453.970348 -454.011514 30.843 -1535.451145 -1543.771914 -1552.068838 -1432.294940 27377 gdb_27378 NC1=CC(=N)N=C(N)O1 2.08877 1.880060 0.991110 5.7461 74.92 -0.2034 0.0071 0.2105 1122.4390 0.115055 -450.173370 -450.165416 -450.164472 -450.205580 30.863 -1496.371139 -1504.710734 -1513.007658 -1392.837802 27378 gdb_27379 NC1=CC(=N)N=C(O)N1 2.02799 1.865690 0.973780 5.4788 74.21 -0.1982 0.0089 0.2071 1132.3809 0.115713 -450.180314 -450.172547 -450.171602 -450.212356 30.329 -1500.728562 -1509.185500 -1517.481797 -1397.089803 27379 gdb_27380 NC1=CC(=N)N=C(O)O1 2.10295 1.887150 0.995480 4.0138 70.23 -0.2121 -0.0010 0.2111 1099.5020 0.103013 -470.051933 -470.044367 -470.043423 -470.083909 29.129 -1432.439267 -1440.133783 -1447.837711 -1335.496657 27380 gdb_27381 c1c(=O)cc([nH]c1N)N 1.92237 1.828040 0.940700 7.1588 77.52 -0.2021 0.0040 0.2060 1180.1325 0.127134 -434.127506 -434.119415 -434.118471 -434.159682 31.893 -1616.195238 -1625.338044 -1634.227964 -1506.263191 27381 gdb_27382 c1c(=O)cc(oc1N)N 2.04673 1.807930 0.961750 6.1621 73.65 -0.2113 -0.0015 0.2098 1144.8219 0.114031 -454.001471 -453.993441 -453.992497 -454.033700 31.134 -1549.378079 -1557.670611 -1565.967535 -1446.216855 27382 gdb_27383 c1c(=O)cc([nH]c1N)O 1.93598 1.832530 0.943150 6.0679 72.57 -0.2062 0.0065 0.2127 1156.2788 0.114393 -454.008022 -454.000066 -453.999122 -454.040140 31.031 -1553.488891 -1561.827858 -1570.124782 -1450.258013 27383 gdb_27384 c1c(=O)cc(oc1N)O 2.05372 1.813370 0.963910 6.7600 68.99 -0.2196 -0.0090 0.2106 1122.5850 0.101425 -473.878416 -473.870572 -473.869628 -473.910567 29.988 -1484.430898 -1491.951593 -1499.655521 -1387.958292 27384 gdb_27385 c1c([nH]c(nc1=O)N)N 2.00786 1.867440 0.970810 8.3063 72.79 -0.2161 0.0006 0.2166 1135.9123 0.115514 -450.195473 -450.187538 -450.186594 -450.227642 30.854 -1510.240971 -1518.592488 -1526.889412 -1406.681905 27385 gdb_27386 c1c(oc(nc1=O)N)N 2.09401 1.880820 0.992210 7.2121 68.84 -0.2261 -0.0054 0.2206 1101.7359 0.102480 -470.072031 -470.064152 -470.063207 -470.104248 30.132 -1445.050943 -1452.549048 -1460.252349 -1348.259562 27386 gdb_27387 c1c([nH]c(nc1=O)O)N 2.02440 1.873910 0.974690 7.1172 68.01 -0.2230 -0.0019 0.2211 1111.8986 0.103277 -470.079943 -470.072285 -470.071341 -470.111972 29.463 -1450.015794 -1457.652579 -1465.356507 -1353.106442 27387 gdb_27388 c1c(oc(nc1=O)O)N 2.10669 1.889200 0.996690 5.6526 64.27 -0.2355 -0.0146 0.2209 1078.8981 0.090548 -489.950545 -489.943097 -489.942153 -489.982487 28.286 -1381.088323 -1387.968332 -1395.079264 -1290.861942 27388 gdb_27389 NC1=[NH+]C(=N)C=C([O-])N1 1.98810 1.889010 0.969080 8.0720 75.39 -0.1728 -0.0145 0.1583 1133.5070 0.114740 -450.177314 -450.169266 -450.168322 -450.209646 31.211 -1498.846035 -1507.126643 -1515.423567 -1395.389253 27389 gdb_27390 NC1=NC(=N)N=C(N)O1 2.07232 2.011970 1.022020 6.8739 70.05 -0.2233 0.0030 0.2263 1080.2169 0.103425 -466.240889 -466.233077 -466.232133 -466.273138 29.870 -1390.135748 -1397.675269 -1405.379197 -1293.004257 27390 gdb_27391 NC1=[NH+]C(=N)N=C(O)[N-]1 2.05106 1.992010 1.010980 3.7205 69.20 -0.2190 -0.0134 0.2056 1082.5387 0.104597 -466.263412 -466.255913 -466.254969 -466.295308 28.930 -1404.269133 -1412.005064 -1419.708992 -1306.916132 27391 gdb_27392 NC1=NC(=N)N=C(O)O1 2.08010 2.024240 1.026300 4.8591 65.36 -0.2352 -0.0056 0.2296 1057.5546 0.091379 -486.118979 -486.111549 -486.110605 -486.150988 28.113 -1325.907064 -1332.797741 -1339.908673 -1235.362536 27392 gdb_27393 c1c([nH]c(nc1=O)N)O 2.01530 1.878260 0.973390 7.1395 67.95 -0.2213 0.0039 0.2252 1112.0840 0.102825 -470.075554 -470.067765 -470.066821 -470.107671 29.926 -1447.261657 -1454.816238 -1462.520166 -1350.407526 27393 gdb_27394 c1([nH]c(nc(=O)n1)N)N 2.04521 1.954330 1.002200 9.3406 68.00 -0.2307 -0.0017 0.2290 1092.7330 0.103856 -466.262628 -466.254819 -466.253875 -466.294918 29.827 -1403.777166 -1411.318569 -1419.022497 -1306.671403 27394 gdb_27395 c1(nc(=O)nc(o1)N)N 2.08398 2.010670 1.024180 8.1428 63.94 -0.2419 -0.0090 0.2330 1059.4010 0.090793 -486.141444 -486.133633 -486.132688 -486.173829 29.188 -1340.004054 -1346.655649 -1353.765954 -1249.695469 27395 gdb_27396 c1(nc(=O)nc(o1)O)N 2.09114 2.023810 1.028670 6.2198 59.41 -0.2546 -0.0189 0.2356 1036.8313 0.078790 -506.019349 -506.011912 -506.010968 -506.051536 27.336 -1275.659281 -1281.657012 -1288.174948 -1191.964013 27396 gdb_27397 OC1=CC(=N)C=C(O)N1 1.92901 1.842090 0.943950 5.0002 74.54 -0.1935 0.0056 0.1991 1155.3498 0.113888 -453.981087 -453.973173 -453.972229 -454.013168 30.949 -1536.586936 -1544.952258 -1553.249182 -1433.332840 27397 gdb_27398 OC1=CC(=N)C=C(O)O1 2.04988 1.822180 0.964670 5.5095 70.14 -0.2111 -0.0034 0.2078 1121.9270 0.100986 -473.856104 -473.848161 -473.847217 -473.888459 29.912 -1470.429917 -1477.888489 -1485.592417 -1374.085323 27398 gdb_27399 OC1=CC(=N)N=C(O)N1 2.03377 1.878170 0.976440 4.3624 69.01 -0.2037 0.0087 0.2124 1108.4711 0.103043 -470.060082 -470.052466 -470.051522 -470.092103 29.371 -1437.552838 -1445.215978 -1452.919906 -1340.638466 27399 gdb_27400 c1c(=O)cc([nH]c1O)O 1.95074 1.836630 0.945980 4.9049 67.67 -0.2117 0.0077 0.2194 1132.2174 0.101846 -473.888432 -473.880708 -473.879764 -473.920404 29.949 -1490.716028 -1498.312024 -1506.015952 -1394.131098 27400 gdb_27401 c1c(=O)cc(oc1O)O 2.05830 1.819960 0.965900 6.6128 64.33 -0.2283 -0.0168 0.2116 1100.5907 0.088700 -493.754751 -493.747032 -493.746088 -493.786909 28.899 -1419.100936 -1425.811517 -1432.922449 -1329.370286 27401 gdb_27402 OC1=NC(=N)N=C(O)N1 2.06077 1.975180 1.008530 5.1260 64.40 -0.2272 -0.0043 0.2229 1065.4131 0.091899 -486.128154 -486.120871 -486.119927 -486.160146 27.670 -1331.664459 -1338.647379 -1345.758311 -1241.109263 27402 gdb_27403 OC1=NC(=N)N=C(O)O1 2.09037 2.025870 1.028810 4.7422 60.76 -0.2515 -0.0178 0.2337 1036.7128 0.079132 -505.991552 -505.984516 -505.983571 -506.023339 26.391 -1258.216413 -1264.465776 -1270.983084 -1174.270142 27403 gdb_27404 c1(=O)nc(oc(n1)O)O 2.09462 2.039610 1.033370 3.8371 54.83 -0.2694 -0.0328 0.2366 1014.8034 0.067164 -525.894664 -525.887859 -525.886915 -525.926381 25.063 -1209.689260 -1215.195024 -1221.119964 -1132.436627 27404 gdb_27405 CC1=CC(=N)C=NC=N1 2.53611 1.640870 1.063070 1.0833 85.13 -0.2401 -0.0785 0.1616 1110.2828 0.125308 -396.941868 -396.933973 -396.933029 -396.974395 29.492 -1636.381575 -1645.648000 -1654.537920 -1526.925807 27405 gdb_27406 CC1=CC(=N)N=CC=N1 2.61250 1.622850 1.086880 2.5934 83.79 -0.2373 -0.0891 0.1482 1099.5188 0.125159 -396.940602 -396.932742 -396.931797 -396.973093 29.505 -1635.587148 -1644.875537 -1653.764829 -1526.108791 27406 gdb_27407 CC1=CC(=N)N=CN=C1 2.53508 1.649220 1.085430 3.1775 82.14 -0.2451 -0.0818 0.1633 1099.8913 0.125628 -396.946671 -396.938796 -396.937851 -396.979167 29.361 -1639.395500 -1648.674476 -1657.563768 -1529.920280 27407 gdb_27408 Cc1ccccc(=O)c1 2.31711 1.615810 0.957600 4.5083 88.98 -0.2311 -0.0748 0.1563 1195.6127 0.137576 -384.744243 -384.736305 -384.735361 -384.777062 29.954 -1821.849390 -1831.978640 -1841.461556 -1706.559671 27408 gdb_27409 Cc1cc(=O)cccn1 2.43559 1.618740 0.978280 2.8397 84.30 -0.2458 -0.0935 0.1522 1158.9481 0.125169 -400.788666 -400.780707 -400.779763 -400.822104 29.274 -1701.121051 -1710.347943 -1719.237863 -1592.597134 27409 gdb_27410 Cc1cc(=O)ccnc1 2.35472 1.643850 0.973870 3.1604 83.83 -0.2457 -0.0919 0.1538 1162.3018 0.125231 -400.786721 -400.778728 -400.777784 -400.820105 29.279 -1699.900546 -1709.106103 -1717.996023 -1591.342744 27410 gdb_27411 Cc1ccncc(=O)c1 2.37867 1.635570 0.984050 4.2929 84.93 -0.2363 -0.0838 0.1525 1156.8816 0.125063 -400.785518 -400.777564 -400.776620 -400.818570 29.375 -1699.145652 -1708.375682 -1717.265602 -1590.379517 27411 gdb_27412 Cc1cc(=O)cncn1 2.53256 1.640680 1.048880 2.3478 79.55 -0.2466 -0.0888 0.1577 1097.7570 0.112809 -416.835612 -416.827777 -416.826833 -416.868193 28.722 -1581.975917 -1590.391440 -1598.688364 -1479.291599 27412 gdb_27413 Cc1cccnc(=O)c1 2.48469 1.631860 1.062370 5.2422 81.90 -0.2455 -0.0780 0.1675 1114.2366 0.125106 -400.792669 -400.784849 -400.783905 -400.825113 29.316 -1703.632969 -1712.947085 -1721.837005 -1594.485309 27413 gdb_27414 Cc1cc(=O)nccn1 2.61874 1.637100 1.104900 3.8010 77.73 -0.2527 -0.0936 0.1590 1071.2495 0.112706 -416.836008 -416.828266 -416.827322 -416.868397 28.662 -1582.224410 -1590.698292 -1598.995216 -1479.419611 27414 gdb_27415 Cc1cc(=O)ncnc1 2.53903 1.664980 1.102370 4.8662 76.13 -0.2525 -0.0884 0.1641 1072.0640 0.113213 -416.841500 -416.833752 -416.832808 -416.873882 28.496 -1585.670690 -1594.140806 -1602.437730 -1482.861498 27415 gdb_27416 CC1=NC(=N)C=CC=N1 2.48455 1.722940 1.118710 2.7283 82.28 -0.2403 -0.0804 0.1599 1079.9525 0.125385 -396.951453 -396.943575 -396.942631 -396.983957 29.485 -1642.396248 -1651.673341 -1660.563262 -1532.926048 27416 gdb_27417 CC1=NC(=N)C=CN=C1 2.39296 1.750850 1.104710 3.0042 83.22 -0.2361 -0.0840 0.1520 1087.2148 0.125169 -396.942800 -396.934895 -396.933951 -396.975355 29.585 -1636.966413 -1646.226563 -1655.116483 -1527.528216 27417 gdb_27418 CC1=NC(=N)C=NC=C1 2.48124 1.721250 1.153980 2.6988 82.40 -0.2405 -0.0702 0.1703 1065.9604 0.125248 -396.945098 -396.937240 -396.936296 -396.977502 29.487 -1638.408429 -1647.698072 -1656.587992 -1528.875478 27418 gdb_27419 CC1=NC(=N)C=NC=N1 2.60842 1.742090 1.206300 2.2950 76.90 -0.2425 -0.0819 0.1606 1020.9684 0.113525 -412.999992 -412.992253 -412.991309 -413.032296 28.563 -1524.250736 -1532.725873 -1541.022797 -1421.032409 27419 gdb_27420 CC1=NC(=N)N=CC=C1 2.56542 1.705820 1.178470 5.0507 80.65 -0.2494 -0.0833 0.1661 1055.1525 0.125445 -396.949476 -396.941707 -396.940762 -396.981713 29.344 -1641.155663 -1650.501155 -1659.390447 -1531.517918 27420 gdb_27421 CC1=NC(=N)N=CC=N1 2.68270 1.722190 1.219270 4.1611 76.11 -0.2479 -0.0988 0.1491 1016.6133 0.113385 -412.996552 -412.988878 -412.987934 -413.028733 28.553 -1522.092105 -1530.608030 -1538.904954 -1418.796594 27421 gdb_27422 CC1=NC(=N)N=CN=C1 2.60362 1.744840 1.214290 3.8604 75.59 -0.2510 -0.0954 0.1557 1018.8674 0.113528 -412.996301 -412.988598 -412.987654 -413.028534 28.541 -1521.934601 -1530.432328 -1538.729252 -1418.671720 27422 gdb_27423 Cc1ccccc(=O)n1 2.39572 1.707870 1.089720 4.8851 81.85 -0.2437 -0.0745 0.1692 1099.1808 0.124940 -400.796506 -400.788645 -400.787701 -400.828999 29.464 -1706.040721 -1715.329109 -1724.219029 -1596.923809 27423 gdb_27424 Cc1ncccc(=O)n1 2.52694 1.714770 1.140580 4.2362 76.37 -0.2481 -0.0867 0.1614 1052.8809 0.112961 -416.846673 -416.838919 -416.837975 -416.879059 28.623 -1588.916794 -1597.383145 -1605.680069 -1486.110112 27424 gdb_27425 Cc1cnccc(=O)n1 2.43736 1.740040 1.126780 3.7361 77.34 -0.2507 -0.0885 0.1622 1060.0571 0.112722 -416.838449 -416.830654 -416.829710 -416.870913 28.738 -1583.756160 -1592.196783 -1600.493707 -1480.998424 27425 gdb_27426 Cc1ccncc(=O)n1 2.48799 1.721720 1.143840 3.9787 77.23 -0.2432 -0.0778 0.1654 1052.2187 0.112854 -416.842774 -416.834992 -416.834047 -416.875211 28.667 -1586.470136 -1594.918918 -1603.215214 -1483.695457 27426 gdb_27427 Cc1ncncc(=O)n1 2.62023 1.740140 1.199010 2.8982 71.57 -0.2478 -0.0888 0.1590 1005.6973 0.101135 -432.897589 -432.889927 -432.888982 -432.929917 27.741 -1472.262871 -1479.897773 -1487.601073 -1375.797167 27427 gdb_27428 Cc1cccnc(=O)n1 2.58576 1.716520 1.188890 5.9042 75.19 -0.2499 -0.0890 0.1609 1032.0877 0.113270 -416.850159 -416.842530 -416.841586 -416.882319 28.350 -1591.104290 -1599.649080 -1607.946004 -1488.155791 27428 gdb_27429 Cc1nccnc(=O)n1 2.70142 1.733930 1.233450 4.7958 70.50 -0.2525 -0.1045 0.1480 992.5726 0.101191 -432.896561 -432.889026 -432.888082 -432.928667 27.570 -1471.617792 -1479.332387 -1487.036315 -1375.012781 27429 gdb_27430 Cc1cncnc(=O)n1 2.61983 1.756150 1.223750 5.1563 70.26 -0.2539 -0.1026 0.1514 996.7227 0.101309 -432.895848 -432.888286 -432.887342 -432.928001 27.562 -1471.170378 -1478.868031 -1486.571959 -1374.594860 27430 gdb_27431 NC1=CC(=N)C=NC=N1 2.57834 1.667570 1.067450 1.8203 83.69 -0.2130 -0.0770 0.1361 1074.9897 0.114859 -413.000398 -412.992811 -412.991867 -413.032417 29.221 -1524.505505 -1533.076023 -1541.372947 -1421.108337 27431 gdb_27432 NC1=CC(=N)N=CN=C1 2.56283 1.673120 1.084720 4.4654 80.32 -0.2256 -0.0806 0.1450 1067.9705 0.114926 -412.997866 -412.990253 -412.989309 -413.029902 29.183 -1522.916652 -1531.470855 -1539.767779 -1419.530152 27432 gdb_27433 c1ccc(=O)cc(c1)N 2.35216 1.639220 0.966690 5.4500 86.38 -0.2155 -0.0696 0.1460 1156.8431 0.126861 -400.798771 -400.791088 -400.790143 -400.831014 29.879 -1707.462029 -1716.862114 -1725.751406 -1598.188239 27433 gdb_27434 c1cncc(cc1=O)N 2.39494 1.667150 0.983520 4.5452 81.78 -0.2326 -0.0858 0.1468 1123.5984 0.114438 -416.841331 -416.833607 -416.832663 -416.873957 29.260 -1585.564641 -1594.049818 -1602.346742 -1482.908561 27434 gdb_27435 c1cncc(=O)cc1N 2.40742 1.663990 0.989860 5.8262 82.27 -0.2248 -0.0790 0.1458 1119.8140 0.114365 -416.841709 -416.833965 -416.833021 -416.874427 29.361 -1585.801839 -1594.274466 -1602.571390 -1483.203490 27435 gdb_27436 NC1=CC(=O)C=NC=N1 2.57221 1.671650 1.054580 4.0619 77.71 -0.2314 -0.0853 0.1462 1060.8414 0.102425 -432.897411 -432.889866 -432.888922 -432.929467 28.497 -1472.151174 -1479.859495 -1487.563423 -1375.514788 27436 gdb_27437 c1cc(cc(=O)nc1)N 2.50576 1.653960 1.056070 6.3125 80.18 -0.2263 -0.0761 0.1502 1084.9759 0.114305 -416.845113 -416.837499 -416.836555 -416.877162 29.291 -1587.937880 -1596.492083 -1604.789007 -1484.919727 27437 gdb_27438 c1cnc(=O)cc(n1)N 2.65040 1.660250 1.097360 4.9096 76.70 -0.2314 -0.0927 0.1386 1041.8851 0.102187 -432.893625 -432.886176 -432.885232 -432.925570 28.407 -1469.775425 -1477.543987 -1485.247915 -1373.069386 27438 gdb_27439 c1c(cncnc1=O)N 2.56715 1.686950 1.099410 6.0772 74.77 -0.2404 -0.0858 0.1546 1041.3411 0.102332 -432.893871 -432.886340 -432.885396 -432.925814 28.511 -1469.929792 -1477.646898 -1485.350826 -1373.222498 27439 gdb_27440 NC1=NC(=N)C=CN=C1 2.40821 1.787490 1.085310 4.4302 80.98 -0.2300 -0.0800 0.1499 1063.0652 0.115024 -413.005255 -412.997646 -412.996702 -413.037440 29.194 -1527.553316 -1536.110029 -1544.406953 -1424.260315 27440 gdb_27441 NC1=NC(=N)C=NC=C1 2.46263 1.769850 1.121940 4.6322 80.10 -0.2345 -0.0660 0.1686 1045.7867 0.115134 -413.011226 -413.003664 -413.002720 -413.043233 29.111 -1531.300173 -1539.886378 -1548.183302 -1427.895474 27441 gdb_27442 NC1=NC(=N)C=NC=N1 2.60962 1.783260 1.175430 3.2025 74.78 -0.2415 -0.0778 0.1637 999.6569 0.103460 -429.069384 -429.061923 -429.060979 -429.101314 28.183 -1419.190670 -1426.951073 -1434.655001 -1322.115027 27442 gdb_27443 NC1=NC(=N)N=CC=C1 2.57850 1.744280 1.176060 5.8366 78.10 -0.2371 -0.0783 0.1587 1023.4169 0.115209 -413.010647 -413.003206 -413.002262 -413.042419 28.906 -1530.936845 -1539.598979 -1547.895903 -1427.384682 27443 gdb_27444 NC1=NC(=N)N=CC=N1 2.70708 1.756740 1.213660 4.4700 73.89 -0.2395 -0.0951 0.1444 986.5337 0.103187 -429.060050 -429.052688 -429.051744 -429.091819 28.132 -1413.333501 -1421.156028 -1428.859956 -1316.156829 27444 gdb_27445 NC1=NC(=N)N=CN=C1 2.61828 1.784790 1.211580 5.1090 73.21 -0.2467 -0.0902 0.1565 987.3719 0.103207 -429.057730 -429.050311 -429.049367 -429.089507 28.239 -1411.877680 -1419.664439 -1427.368367 -1314.706029 27445 gdb_27446 c1ccc(=O)nc(c1)N 2.39882 1.749110 1.072650 5.9096 79.52 -0.2360 -0.0704 0.1656 1073.5223 0.114794 -416.859533 -416.851996 -416.851052 -416.891565 29.049 -1596.986560 -1605.589081 -1613.886005 -1493.957739 27446 gdb_27447 c1cc(=O)nc(nc1)N 2.54336 1.751770 1.119470 4.6416 74.31 -0.2417 -0.0846 0.1570 1028.3008 0.102849 -432.912652 -432.905196 -432.904251 -432.944665 28.190 -1481.715039 -1489.479208 -1497.182508 -1385.051670 27447 gdb_27448 c1cncc(nc1=O)N 2.44452 1.779890 1.108320 5.1475 75.00 -0.2459 -0.0840 0.1619 1034.6779 0.102423 -432.901710 -432.894155 -432.893210 -432.933774 28.502 -1474.848835 -1482.550881 -1490.254181 -1378.217469 27448 gdb_27449 c1cncc(=O)nc1N 2.48496 1.767990 1.128260 5.4250 74.74 -0.2352 -0.0725 0.1627 1025.1105 0.102611 -432.906652 -432.899133 -432.898189 -432.938623 28.415 -1477.949985 -1485.674621 -1493.378549 -1381.260261 27449 gdb_27450 NC1=NC(=O)C=NC=N1 2.63230 1.783030 1.184020 4.0350 69.34 -0.2396 -0.0858 0.1538 978.0443 0.091057 -448.964421 -448.957084 -448.956140 -448.996237 27.320 -1365.596381 -1372.546043 -1379.656975 -1275.186767 27450 gdb_27451 c1cc(nc(=O)nc1)N 2.59424 1.756850 1.187130 6.9379 72.50 -0.2448 -0.0827 0.1621 1000.0183 0.102990 -432.911927 -432.904613 -432.903669 -432.943601 27.989 -1481.260095 -1489.113370 -1496.817298 -1384.384000 27451 gdb_27452 c1cnc(=O)nc(n1)N 2.71976 1.771490 1.228240 5.5958 68.17 -0.2460 -0.0996 0.1464 961.9785 0.090971 -448.961052 -448.953821 -448.952877 -448.992717 27.192 -1363.482303 -1370.498481 -1377.609413 -1272.977935 27452 gdb_27453 c1c(nc(=O)ncn1)N 2.62926 1.798240 1.221560 6.5774 67.74 -0.2499 -0.0958 0.1541 964.9103 0.090906 -448.958071 -448.950758 -448.949814 -448.989778 27.362 -1361.611699 -1368.576421 -1375.687353 -1271.133686 27453 gdb_27454 OC1=CC(=N)C=NC=C1 2.42574 1.665090 1.015350 3.4310 83.21 -0.2201 -0.0756 0.1444 1105.0927 0.114119 -416.820089 -416.812542 -416.811598 -416.852266 28.892 -1572.235095 -1580.831340 -1589.128264 -1469.297263 27454 gdb_27455 OC1=CC(=N)C=NC=N1 2.58767 1.676330 1.068880 2.1197 78.50 -0.2307 -0.0891 0.1416 1053.0992 0.102639 -432.879765 -432.872519 -432.871574 -432.911608 27.571 -1461.078150 -1468.974096 -1476.677397 -1364.308105 27455 gdb_27456 OC1=CC(=N)N=CC=C1 2.51226 1.645840 1.051420 5.2317 81.14 -0.2224 -0.0802 0.1422 1086.2674 0.114027 -416.823905 -416.816338 -416.815394 -416.856040 28.959 -1574.629669 -1583.213365 -1591.510289 -1471.665482 27456 gdb_27457 c1ccc(=O)cc(c1)O 2.36323 1.641920 0.968810 3.5816 81.08 -0.2307 -0.0771 0.1536 1133.8047 0.114682 -420.677445 -420.670143 -420.669199 -420.709424 28.234 -1643.599811 -1652.350424 -1660.647348 -1540.897923 27457 gdb_27458 c1cc(=O)cc(nc1)O 2.49481 1.650620 0.993380 4.4844 77.30 -0.2408 -0.1005 0.1403 1095.6295 0.102576 -436.728814 -436.721562 -436.720618 -436.761136 27.290 -1527.230149 -1535.122957 -1542.826885 -1431.120871 27458 gdb_27459 c1cncc(cc1=O)O 2.39821 1.673250 0.985600 4.0716 76.88 -0.2442 -0.0972 0.1470 1101.9067 0.101909 -436.716107 -436.708644 -436.707700 -436.748667 27.843 -1519.256392 -1527.016796 -1534.720724 -1423.296461 27459 gdb_27460 c1cncc(=O)cc1O 2.41710 1.668090 0.997600 5.2259 77.45 -0.2352 -0.0879 0.1473 1094.9272 0.101831 -436.716074 -436.708627 -436.707683 -436.748454 27.944 -1519.235685 -1527.006128 -1534.710056 -1423.162802 27460 gdb_27461 c1cc(cc(=O)nc1)O 2.51239 1.661950 1.058950 4.5315 74.90 -0.2449 -0.0834 0.1615 1061.4827 0.102093 -436.723497 -436.716257 -436.715313 -436.755309 27.677 -1523.893684 -1531.794022 -1539.497950 -1427.464376 27461 gdb_27462 OC1=NC(=N)C=CC=C1 2.35906 1.768220 1.029270 2.9557 81.24 -0.2291 -0.0792 0.1499 1091.4991 0.115378 -416.844987 -416.837700 -416.836756 -416.877376 27.977 -1587.858814 -1596.618212 -1604.915136 -1485.054014 27462 gdb_27463 OC1=NC(=N)C=CC=N1 2.53069 1.757400 1.094650 4.0497 75.54 -0.2441 -0.0939 0.1502 1037.7965 0.103257 -432.891647 -432.884463 -432.883519 -432.923646 27.204 -1468.534212 -1476.469064 -1484.172992 -1371.862058 27463 gdb_27464 OC1=NC(=N)C=NC=C1 2.46420 1.780980 1.117050 2.4315 75.39 -0.2469 -0.0773 0.1695 1026.9496 0.103089 -432.891698 -432.884530 -432.883586 -432.923520 27.291 -1468.566215 -1476.511107 -1484.215035 -1371.782992 27464 gdb_27465 OC1=NC(=N)C=NC=N1 2.63543 1.786140 1.183910 2.5218 69.79 -0.2548 -0.0921 0.1626 976.6517 0.091352 -448.943695 -448.936645 -448.935701 -448.975368 26.357 -1352.590629 -1359.720387 -1366.831319 -1262.091281 27465 gdb_27466 OC1=NC(=N)N=CC=C1 2.57659 1.756600 1.172540 4.0574 73.34 -0.2502 -0.0875 0.1628 1003.9037 0.103170 -432.892108 -432.885038 -432.884094 -432.923701 27.157 -1468.823494 -1476.829881 -1484.533809 -1371.896571 27466 gdb_27467 OC1=NC(=N)N=CC=N1 2.72984 1.762000 1.218990 5.6039 69.12 -0.2555 -0.1098 0.1457 964.6437 0.090979 -448.933559 -448.926565 -448.925621 -448.965096 26.437 -1346.230198 -1353.395096 -1360.506028 -1255.645509 27467 gdb_27468 c1ccc(=O)nc(c1)O 2.39939 1.759880 1.064650 4.1509 74.73 -0.2508 -0.0824 0.1684 1056.0799 0.102834 -436.741101 -436.733973 -436.733029 -436.772969 27.160 -1534.940352 -1542.910972 -1550.614900 -1438.546185 27468 gdb_27469 c1cc(=O)nc(nc1)O 2.54130 1.765680 1.126430 3.6141 69.12 -0.2568 -0.0962 0.1606 1005.5125 0.090915 -452.788145 -452.781145 -452.780201 -452.819873 26.206 -1415.856714 -1423.018475 -1430.129407 -1325.752069 27469 gdb_27470 c1cncc(nc1=O)O 2.44544 1.789750 1.104270 2.8000 70.12 -0.2618 -0.0958 0.1660 1016.1422 0.090571 -452.781161 -452.774101 -452.773156 -452.812952 26.475 -1411.474191 -1418.598301 -1425.708606 -1321.409080 27470 gdb_27471 c1cncc(=O)nc1O 2.48836 1.778590 1.125450 3.0629 70.01 -0.2483 -0.0851 0.1632 1005.5650 0.090682 -452.786251 -452.779208 -452.778264 -452.817959 26.418 -1414.668212 -1421.802990 -1428.913922 -1324.551017 27471 gdb_27472 OC1=NC(=O)C=NC=N1 2.66689 1.783700 1.196880 3.9964 64.44 -0.2536 -0.1002 0.1534 953.9216 0.078939 -468.837174 -468.830259 -468.829315 -468.868723 25.479 -1298.018682 -1304.344600 -1310.862536 -1214.179087 27472 gdb_27473 c1cc(nc(=O)nc1)O 2.59459 1.769560 1.186910 4.8915 67.82 -0.2583 -0.0928 0.1655 979.2035 0.090977 -452.792554 -452.785640 -452.784696 -452.824013 26.172 -1418.623401 -1425.839127 -1432.950059 -1328.349957 27473 gdb_27474 c1cnc(=O)nc(n1)O 2.71821 1.786340 1.236200 3.8287 63.23 -0.2602 -0.1109 0.1493 939.3371 0.078985 -468.836048 -468.829256 -468.828312 -468.867455 25.249 -1297.312107 -1303.715208 -1310.233144 -1213.383405 27474 gdb_27475 CC1=CC(=N)NC(=N)O1 2.07227 1.837550 0.979850 2.2386 78.57 -0.2411 -0.0264 0.2147 1158.6998 0.125716 -434.117750 -434.109667 -434.108723 -434.150552 30.503 -1610.073260 -1619.221086 -1628.111006 -1500.534034 27475 gdb_27476 CC1=CC(=N)NC(=O)N1 2.00612 1.832780 0.963520 2.9413 77.22 -0.2237 -0.0216 0.2021 1168.5455 0.126636 -434.155731 -434.147696 -434.146752 -434.188326 30.499 -1633.906679 -1643.084626 -1651.974546 -1524.237559 27476 gdb_27477 CC1=CC(=N)NC(=O)O1 2.07421 1.845050 0.982410 1.6643 73.14 -0.2485 -0.0336 0.2149 1138.0926 0.113776 -454.023999 -454.016162 -454.015218 -454.056538 29.262 -1563.514602 -1571.928243 -1580.225167 -1460.547905 27477 gdb_27478 CC1=CC(=N)OC(=O)N1 2.09276 1.825510 0.980970 4.8077 73.72 -0.2364 -0.0368 0.1997 1139.5176 0.113533 -454.025939 -454.017998 -454.017054 -454.058623 29.531 -1564.731970 -1573.080349 -1581.377273 -1461.856262 27478 gdb_27479 CC1=CC(=N)OC(=O)O1 2.14823 1.851120 1.000480 3.5811 69.53 -0.2623 -0.0484 0.2138 1109.4484 0.100522 -473.892915 -473.885136 -473.884192 -473.925609 28.374 -1493.529151 -1501.090634 -1508.794562 -1397.397282 27479 gdb_27480 CC1=CC(=O)NC(=N)N1 2.01180 1.829040 0.963790 3.3677 76.73 -0.2236 -0.0277 0.1960 1167.5877 0.126479 -434.152214 -434.144125 -434.143181 -434.184924 30.645 -1631.699730 -1640.843791 -1649.733711 -1522.102773 27480 gdb_27481 CC1=CC(=O)NC(=N)O1 2.08563 1.834310 0.981900 4.0774 72.43 -0.2492 -0.0406 0.2086 1137.1559 0.113555 -454.021437 -454.013538 -454.012593 -454.054107 29.423 -1561.906924 -1570.281659 -1578.577956 -1459.022431 27481 gdb_27482 Cc1cc(=O)[nH]c(=O)[nH]1 2.01817 1.831160 0.965840 4.7724 71.07 -0.2453 -0.0350 0.2102 1146.7051 0.114640 -454.060709 -454.052890 -454.051946 -454.093173 29.296 -1586.550457 -1594.975393 -1603.272317 -1483.536698 27482 gdb_27483 Cc1cc(=O)[nH]c(=O)o1 2.08714 1.842900 0.984680 3.2629 67.16 -0.2725 -0.0486 0.2239 1116.4805 0.101605 -473.927642 -473.919972 -473.919028 -473.960100 28.203 -1515.320656 -1522.950538 -1530.654466 -1419.040695 27483 gdb_27484 CC1=CC(=O)OC(=N)N1 2.08693 1.828160 0.980450 5.1562 73.31 -0.2363 -0.0438 0.1925 1139.3754 0.113303 -454.023400 -454.015361 -454.014417 -454.056306 29.740 -1563.138724 -1571.425608 -1579.722532 -1460.402323 27484 gdb_27485 CC1=CC(=O)OC(=N)O1 2.14645 1.849830 0.999720 3.6890 68.75 -0.2657 -0.0573 0.2084 1108.9360 0.100305 -473.887765 -473.879890 -473.878946 -473.920798 28.526 -1490.297479 -1497.798722 -1505.502650 -1394.378336 27485 gdb_27486 CC1=NC(=N)NC(=O)N1 2.02527 1.929860 0.994330 4.2681 72.13 -0.2451 -0.0359 0.2092 1124.1513 0.115114 -450.220974 -450.213056 -450.212112 -450.253791 29.259 -1526.243078 -1534.605262 -1542.902186 -1423.090638 27486 gdb_27487 CC1=NC(=N)NC(=O)O1 2.05496 1.975340 1.013490 2.8046 68.25 -0.2671 -0.0482 0.2189 1094.7969 0.102146 -470.090784 -470.083034 -470.082090 -470.123522 28.171 -1456.818619 -1464.397673 -1472.101601 -1360.354171 27487 gdb_27488 CC1=NC(=N)OC(=O)N1 2.10294 1.918610 1.009590 4.6188 68.84 -0.2656 -0.0509 0.2147 1098.6374 0.101644 -470.084607 -470.076748 -470.075803 -470.117627 28.432 -1452.942496 -1460.453151 -1468.156452 -1356.655005 27488 gdb_27489 CC1=NC(=N)OC(=O)O1 2.12851 1.970250 1.029680 2.6523 64.83 -0.2918 -0.0632 0.2286 1069.2744 0.088600 -489.952907 -489.945194 -489.944249 -489.985900 27.380 -1382.570499 -1389.284218 -1396.394523 -1293.003630 27489 gdb_27490 CC1=NC(=O)NC(=N)N1 2.00847 1.941820 0.993410 3.8628 71.75 -0.2528 -0.0383 0.2145 1125.3753 0.114729 -450.213681 -450.205678 -450.204734 -450.246733 29.435 -1521.666654 -1529.975501 -1538.272425 -1418.661680 27490 gdb_27491 CC1=NC(=O)NC(=N)O1 2.06326 1.961150 1.011760 4.0975 67.67 -0.2698 -0.0525 0.2174 1095.9730 0.101727 -470.083626 -470.075794 -470.074850 -470.116523 28.390 -1452.326910 -1459.854508 -1467.558436 -1355.962235 27491 gdb_27492 CC1=NC(=O)OC(=N)O1 2.12794 1.973980 1.030560 3.1597 63.93 -0.2956 -0.0701 0.2255 1068.2007 0.088440 -489.949174 -489.941361 -489.940416 -489.982486 27.467 -1380.228008 -1386.878976 -1393.989281 -1290.861314 27492 gdb_27493 NC1=CC(=N)NC(=N)O1 2.10284 1.868430 0.990130 3.6258 75.71 -0.2170 -0.0042 0.2128 1120.3458 0.114885 -450.171187 -450.163289 -450.162345 -450.203641 30.478 -1495.001287 -1503.376022 -1511.672946 -1391.621062 27493 gdb_27494 NC1=CC(=N)NC(=O)N1 2.02370 1.867400 0.972760 3.8817 74.12 -0.2109 -0.0047 0.2063 1130.9442 0.115899 -450.206544 -450.198747 -450.197803 -450.238713 30.291 -1517.188123 -1525.626236 -1533.923160 -1413.629057 27494 gdb_27495 NC1=CC(=N)NC(=O)O1 2.10523 1.876920 0.992910 2.7862 70.40 -0.2222 -0.0101 0.2122 1099.5065 0.102957 -470.078358 -470.070712 -470.069768 -470.110503 29.275 -1449.021192 -1456.665507 -1464.369435 -1352.184631 27495 gdb_27496 NC1=CC(=N)OC(=O)N1 2.10746 1.864080 0.990610 5.8456 70.70 -0.2214 -0.0185 0.2029 1101.7191 0.102788 -470.077440 -470.069732 -470.068788 -470.109703 29.362 -1448.445139 -1456.050548 -1463.754476 -1351.682624 27496 gdb_27497 NC1=CC(=N)OC(=O)O1 2.17150 1.890960 1.011330 4.8483 66.90 -0.2331 -0.0231 0.2100 1070.7712 0.089657 -489.948197 -489.940583 -489.939639 -489.980526 28.466 -1379.614932 -1386.390774 -1393.501706 -1289.631396 27497 gdb_27498 NC1=CC(=O)NC(=N)N1 2.02842 1.867200 0.973390 4.3964 73.61 -0.2154 -0.0085 0.2069 1129.3280 0.115716 -450.204759 -450.196896 -450.195952 -450.237016 30.538 -1516.068019 -1524.464717 -1532.761641 -1412.564175 27498 gdb_27499 NC1=CC(=O)NC(=N)O1 2.11290 1.870660 0.992760 5.5412 69.72 -0.2319 -0.0162 0.2158 1098.0097 0.102695 -470.077198 -470.069471 -470.068527 -470.109509 29.483 -1448.293282 -1455.886768 -1463.590696 -1351.560887 27499 gdb_27500 c1c([nH]c(=O)[nH]c1=O)N 2.03292 1.870790 0.975350 5.8424 68.08 -0.2302 -0.0155 0.2147 1108.5400 0.103830 -470.113211 -470.105607 -470.104662 -470.145246 29.214 -1470.891764 -1478.562434 -1486.265734 -1373.986176 27500 gdb_27501 c1c(oc(=O)[nH]c1=O)N 2.11379 1.880940 0.995710 4.7030 64.51 -0.2415 -0.0224 0.2191 1077.1110 0.090738 -489.984603 -489.977090 -489.976146 -490.016673 28.322 -1402.460025 -1409.299245 -1416.410177 -1312.313964 27501 gdb_27502 NC1=CC(=O)OC(=N)N1 2.09774 1.871670 0.990150 6.3764 70.20 -0.2273 -0.0226 0.2047 1101.1383 0.102560 -470.077218 -470.069402 -470.068458 -470.109639 29.695 -1448.305832 -1455.843470 -1463.547398 -1351.642463 27502 gdb_27503 NC1=CC(=O)OC(=N)O1 2.16634 1.894030 1.010850 5.3105 66.06 -0.2442 -0.0293 0.2150 1069.6587 0.089428 -489.946323 -489.938555 -489.937611 -489.979076 28.705 -1378.438980 -1385.118186 -1392.229118 -1288.721508 27503 gdb_27504 NC1=NC(=[NH2+])[N-]C(=N)O1 2.09918 1.994710 1.022960 5.6679 70.98 -0.2172 -0.0100 0.2073 1077.8989 0.102216 -466.256618 -466.248062 -466.247118 -466.290296 30.845 -1400.005837 -1407.078491 -1414.782419 -1303.771057 27504 gdb_27505 NC1=NC(=N)NC(=O)N1 2.04248 1.980170 1.006280 5.4404 68.90 -0.2335 -0.0107 0.2228 1084.7772 0.104654 -466.280168 -466.272561 -466.271617 -466.312347 29.017 -1414.783674 -1422.451834 -1430.155762 -1317.608258 27505 gdb_27506 NC1=NC(=N)NC(=O)O1 2.08907 2.019840 1.027060 4.3230 65.08 -0.2474 -0.0142 0.2332 1054.2808 0.091530 -486.154156 -486.146513 -486.145569 -486.186549 28.173 -1347.980948 -1354.737965 -1361.848897 -1257.677383 27506 gdb_27507 NC1=NC(=N)OC(=O)N1 2.11392 1.975200 1.021870 5.8973 65.65 -0.2490 -0.0248 0.2242 1059.0982 0.091136 -486.144727 -486.137137 -486.136193 -486.177160 28.287 -1342.064166 -1348.854441 -1355.965373 -1251.785701 27507 gdb_27508 NC1=NC(=N)OC(=O)O1 2.14070 2.034360 1.043090 4.4949 61.76 -0.2622 -0.0278 0.2345 1029.0223 0.077690 -506.017524 -506.009670 -506.008725 -506.050952 27.559 -1274.514077 -1280.250137 -1286.767445 -1191.597548 27508 gdb_27509 NC1=NC(=O)NC(=N)N1 2.02346 1.997400 1.005820 4.7518 68.55 -0.2466 -0.0119 0.2348 1085.3063 0.104287 -466.274339 -466.266659 -466.265715 -466.306588 29.274 -1411.125924 -1418.748276 -1426.452204 -1313.994433 27509 gdb_27510 NC1=NC(=O)NC(=N)O1 2.09824 2.006300 1.025680 5.6494 64.63 -0.2608 -0.0187 0.2421 1054.8510 0.090966 -486.148127 -486.140291 -486.139347 -486.180945 28.462 -1344.197697 -1350.833604 -1357.944536 -1254.160823 27510 gdb_27511 NC1=NC(=O)OC(=N)N1 2.10369 1.989370 1.022860 6.5131 65.06 -0.2616 -0.0264 0.2351 1058.1546 0.090979 -486.146311 -486.138604 -486.137660 -486.178835 28.536 -1343.058140 -1349.774997 -1356.885929 -1252.836779 27511 gdb_27512 NC1=NC(=O)OC(=N)O1 2.13893 2.040950 1.044400 4.9597 60.91 -0.2838 -0.0346 0.2492 1027.5341 0.077976 -506.016184 -506.008525 -506.007581 -506.049036 27.390 -1273.673215 -1279.531639 -1286.049575 -1190.395241 27512 gdb_27513 OC1=CC(=N)NC(=O)O1 2.10607 1.886120 0.995020 1.0622 65.37 -0.2387 -0.0189 0.2198 1077.6763 0.090599 -489.954906 -489.947559 -489.946615 -489.986891 27.790 -1383.824890 -1390.768277 -1397.879209 -1293.625491 27513 gdb_27514 OC1=CC(=N)OC(=O)O1 2.17076 1.900650 1.013370 2.8283 61.85 -0.2515 -0.0335 0.2180 1049.2032 0.077339 -509.823717 -509.816433 -509.815489 -509.855867 26.895 -1313.773550 -1319.867918 -1326.385854 -1230.415255 27514 gdb_27515 OC1=CC(=O)NC(=N)N1 2.03617 1.875140 0.976170 2.9063 68.69 -0.2252 -0.0132 0.2121 1106.1688 0.103352 -470.083449 -470.075905 -470.074961 -470.115500 29.122 -1452.215841 -1459.924161 -1467.628089 -1355.320294 27515 gdb_27516 OC1=CC(=O)NC(=N)O1 2.11440 1.879020 0.994890 4.3178 64.91 -0.2483 -0.0261 0.2221 1076.3936 0.090382 -489.953095 -489.945696 -489.944752 -489.985209 27.920 -1382.688471 -1389.599228 -1396.710160 -1292.570021 27516 gdb_27517 c1c(=O)[nH]c(=O)oc1O 2.11443 1.889430 0.997800 2.8177 59.71 -0.2621 -0.0343 0.2278 1055.7916 0.078546 -509.860101 -509.852985 -509.852040 -509.891937 26.588 -1336.604838 -1342.804627 -1349.321935 -1253.049504 27517 gdb_27518 OC1=NC(=N)NC(=O)O1 2.09837 2.019770 1.029160 2.1594 60.42 -0.2661 -0.0303 0.2358 1034.1309 0.079609 -506.025518 -506.018480 -506.017536 -506.057412 26.149 -1279.530384 -1285.778491 -1292.296427 -1195.651256 27518 gdb_27519 OC1=NC(=N)OC(=O)O1 2.14960 2.034420 1.045210 2.7967 57.06 -0.2867 -0.0462 0.2404 1009.1763 0.066003 -525.886733 -525.879714 -525.878770 -525.918893 25.434 -1204.712486 -1210.083963 -1216.008903 -1127.737839 27519 gdb_27520 OC1=NC(=O)NC(=N)N1 2.02893 2.011780 1.010160 2.6862 63.80 -0.2571 -0.0209 0.2363 1062.0972 0.092434 -486.155824 -486.148637 -486.147693 -486.187736 27.277 -1349.027633 -1356.070794 -1363.181726 -1258.422236 27520 gdb_27521 OC1=NC(=O)NC(=N)O1 2.09877 2.020920 1.029550 3.0468 59.98 -0.2738 -0.0354 0.2385 1033.5498 0.079543 -506.022715 -506.015689 -506.014745 -506.054672 26.063 -1277.771476 -1284.027114 -1290.545050 -1193.931881 27521 gdb_27522 OC1=NC(=O)OC(=N)O1 2.14085 2.055460 1.048640 2.3888 56.27 -0.3008 -0.0533 0.2474 1006.3679 0.066368 -525.888126 -525.881169 -525.880225 -525.920349 25.081 -1205.586606 -1210.996989 -1216.921929 -1128.651493 27522 gdb_27523 Cc1cc(c[nH]1)C2CC2 5.26510 0.893650 0.817390 1.7624 88.46 -0.1853 0.0458 0.2312 1466.8237 0.171916 -366.043605 -366.034663 -366.033719 -366.078744 33.501 -1997.088181 -2009.253070 -2020.514974 -1863.145757 27523 gdb_27524 CC1=CC(=CN1)C1CN1 4.15479 0.984590 0.849040 3.4971 84.90 -0.1946 0.0406 0.2352 1388.1673 0.161114 -382.085817 -382.077190 -382.076245 -382.119588 32.364 -1874.972419 -1886.445794 -1897.114074 -1746.548937 27524 gdb_27525 CC1=CC(=CN1)C1CO1 5.44763 0.906880 0.822490 2.6718 81.06 -0.1962 0.0398 0.2361 1408.4083 0.148183 -401.967652 -401.959094 -401.958150 -402.001436 31.558 -1813.093757 -1823.721877 -1833.797789 -1691.415997 27525 gdb_27526 Cc1cc(c[nH]1)N2CC2 4.79254 0.988800 0.857360 2.2186 85.11 -0.1775 0.0497 0.2272 1375.2734 0.160096 -382.077010 -382.068267 -382.067323 -382.110935 32.674 -1869.445947 -1880.846531 -1891.515439 -1741.119102 27526 gdb_27527 Cc1cc(co1)C2CC2 5.06094 0.925120 0.827600 0.6539 83.50 -0.2072 0.0267 0.2339 1429.1253 0.159659 -385.914523 -385.905979 -385.905035 -385.948504 31.909 -1928.359002 -1939.885088 -1950.553996 -1800.427487 27527 gdb_27528 CC1=CC(=CO1)C1CN1 4.35111 0.981280 0.854350 1.8554 80.65 -0.2115 0.0166 0.2282 1366.2099 0.148626 -401.955554 -401.947236 -401.946292 -401.989030 30.906 -1805.502153 -1816.280875 -1826.356787 -1683.631120 27528 gdb_27529 CC1=CC(=CO1)C1CO1 5.60131 0.913990 0.831280 2.1691 76.60 -0.2137 0.0168 0.2305 1381.5863 0.135662 -421.836774 -421.828511 -421.827566 -421.870303 30.134 -1743.237572 -1753.162255 -1762.644543 -1628.137361 27529 gdb_27530 Cc1cc(co1)N2CC2 5.01634 0.987570 0.863590 1.2606 80.89 -0.1953 0.0273 0.2227 1353.3454 0.147827 -401.947608 -401.939259 -401.938315 -401.981064 31.062 -1800.515966 -1811.275236 -1821.351148 -1678.632383 27530 gdb_27531 Cc1[nH]cc(n1)C2CC2 5.17853 0.934120 0.848800 3.1180 84.06 -0.1987 0.0347 0.2334 1409.0423 0.160464 -382.108212 -382.099479 -382.098534 -382.143293 32.226 -1889.025483 -1900.432342 -1911.100622 -1761.424038 27531 gdb_27532 CC1=NC(=CN1)C1CN1 3.92095 1.084280 0.909510 4.7180 80.68 -0.2037 0.0283 0.2319 1298.6888 0.149916 -398.153229 -398.144840 -398.143896 -398.186909 30.944 -1768.669885 -1779.403426 -1789.479338 -1646.566673 27532 gdb_27533 CC1=NC(=CN1)C1CO1 5.36024 0.948970 0.854350 3.4588 76.58 -0.2118 0.0282 0.2400 1350.9822 0.136703 -418.031366 -418.022996 -418.022052 -418.065217 30.301 -1704.470694 -1714.327605 -1723.810521 -1589.212351 27533 gdb_27534 Cc1[nH]cc(n1)N2CC2 4.01570 1.113580 0.940580 3.0389 80.68 -0.2047 0.0345 0.2392 1272.6324 0.148947 -398.144602 -398.136173 -398.135228 -398.178574 31.096 -1763.256364 -1773.964805 -1784.040090 -1641.336386 27534 gdb_27535 Cc1nc(co1)C2CC2 5.08263 0.961170 0.859660 0.9506 79.19 -0.2234 0.0127 0.2361 1373.8678 0.148165 -401.979773 -401.971368 -401.970424 -402.013914 30.774 -1820.699793 -1831.423922 -1841.499834 -1699.246054 27535 gdb_27536 CC1=NC(=CO1)C1CN1 4.10576 1.076050 0.913190 2.3782 76.45 -0.2218 0.0029 0.2247 1279.7400 0.137424 -418.023683 -418.015573 -418.014629 -418.057034 29.591 -1699.649542 -1709.669606 -1719.152522 -1584.077445 27536 gdb_27537 CC1=NC(=CO1)C1CO1 5.52918 0.953590 0.861740 1.5432 72.15 -0.2325 0.0029 0.2354 1326.8237 0.124217 -437.901360 -437.893263 -437.892319 -437.934863 28.965 -1635.161697 -1644.301366 -1653.191286 -1526.422545 27537 gdb_27538 Cc1nc(co1)N2CC2 4.20387 1.106190 0.945120 1.0028 76.42 -0.2247 0.0095 0.2342 1253.3320 0.136526 -418.015273 -418.007144 -418.006200 -418.048787 29.718 -1694.372191 -1704.380332 -1713.863248 -1578.902378 27538 gdb_27539 c1c(c[nH]c1N)C2CC2 4.93964 0.927490 0.823580 1.6197 83.64 -0.1804 0.0564 0.2368 1413.7292 0.161198 -382.088191 -382.079452 -382.078507 -382.122291 33.121 -1876.462126 -1887.865219 -1898.533500 -1748.245094 27539 gdb_27540 NC1=CC(=CN1)C1CN1 4.24436 0.987240 0.852650 3.5794 80.87 -0.1849 0.0468 0.2317 1350.5726 0.150200 -398.130275 -398.121777 -398.120833 -398.163755 32.138 -1754.266043 -1764.931186 -1775.007098 -1632.037330 27540 gdb_27541 NC1=CC(=CN1)C1CO1 5.53923 0.910430 0.825540 2.6074 76.88 -0.1865 0.0453 0.2318 1368.9365 0.137292 -418.011971 -418.003538 -418.002594 -418.045523 31.291 -1692.300157 -1702.117535 -1711.600451 -1576.854188 27541 gdb_27542 c1c(c[nH]c1N)N2CC2 4.89133 0.992070 0.860650 1.5332 80.99 -0.1709 0.0562 0.2271 1337.1435 0.149242 -398.121570 -398.112971 -398.112027 -398.155168 32.411 -1748.803577 -1759.405342 -1769.481254 -1626.648910 27542 gdb_27543 c1c(coc1N)C2CC2 5.15176 0.933160 0.833370 1.5541 79.93 -0.1818 0.0416 0.2234 1385.2755 0.148732 -401.960897 -401.952502 -401.951558 -401.994449 31.899 -1808.854933 -1819.585337 -1829.661249 -1687.031591 27543 gdb_27544 NC1=CC(=CO1)C1CN1 5.28086 0.935240 0.836260 2.6430 76.28 -0.1898 0.0330 0.2228 1354.0962 0.137619 -418.000163 -417.991915 -417.990971 -418.033721 30.896 -1684.890530 -1694.823998 -1704.306914 -1569.448327 27544 gdb_27545 NC1=CC(=CO1)C1CO1 5.69321 0.921970 0.836540 2.5952 73.02 -0.1878 0.0300 0.2179 1337.8891 0.124717 -437.883237 -437.875119 -437.874175 -437.916369 30.140 -1623.789352 -1632.915842 -1641.805762 -1514.817394 27545 gdb_27546 c1c(coc1N)N2CC2 5.11888 0.996530 0.870030 0.8381 77.29 -0.1772 0.0447 0.2219 1310.2605 0.136907 -417.994441 -417.986245 -417.985301 -418.027466 31.068 -1681.299924 -1691.266022 -1700.748938 -1565.523258 27546 gdb_27547 c1c(nc(o1)N)C2CC2 5.14624 0.974610 0.868060 1.4746 75.50 -0.2014 0.0321 0.2335 1327.7976 0.137716 -418.030981 -418.022973 -418.022029 -418.063981 30.528 -1704.229103 -1714.313172 -1723.796088 -1588.436750 27547 gdb_27548 NC1=NC(=CO1)C1CN1 4.21823 1.086850 0.921940 2.8866 72.84 -0.2060 0.0227 0.2287 1237.7592 0.126850 -434.075346 -434.067584 -434.066640 -434.107891 29.431 -1583.464368 -1592.813625 -1601.703545 -1473.763872 27548 gdb_27549 NC1=NC(=CO1)C1CO1 5.62154 0.964870 0.868930 2.8437 68.43 -0.2086 0.0204 0.2289 1281.9586 0.113644 -453.952666 -453.944914 -453.943969 -453.985379 28.785 -1518.752503 -1527.219482 -1535.515778 -1415.894992 27549 gdb_27550 c1c(nc(o1)N)N2CC2 4.31259 1.118160 0.954480 2.1470 72.86 -0.2027 0.0315 0.2342 1211.5306 0.125968 -434.066804 -434.059033 -434.058088 -434.099458 29.543 -1578.104186 -1587.447795 -1596.337088 -1468.472089 27550 gdb_27551 c1c(c[nH]c1O)C2CC2 4.99433 0.929660 0.824030 1.0249 79.02 -0.1795 0.0626 0.2421 1383.6402 0.148558 -401.967021 -401.958509 -401.957565 -402.000643 32.457 -1812.697798 -1823.354784 -1833.430696 -1690.918382 27551 gdb_27552 OC1=CC(=CN1)C1CN1 4.31412 0.987470 0.853130 2.7819 76.25 -0.1859 0.0514 0.2373 1322.5766 0.137530 -418.008903 -418.000622 -417.999678 -418.042006 31.453 -1690.374959 -1700.287719 -1709.770635 -1574.647239 27552 gdb_27553 OC1=CC(=CN1)C1CO1 5.59247 0.912920 0.826290 2.4497 72.26 -0.1853 0.0484 0.2338 1338.0513 0.124641 -437.890532 -437.882327 -437.881383 -437.923650 30.623 -1628.367030 -1637.438927 -1646.328847 -1519.386287 27553 gdb_27554 c1c(c[nH]c1O)N2CC2 4.97913 0.991580 0.861030 1.3891 76.27 -0.1718 0.0662 0.2380 1308.6856 0.136553 -418.000352 -417.991940 -417.990996 -418.033564 31.779 -1685.009130 -1694.839686 -1704.322602 -1569.349808 27554 gdb_27555 c1c(nc([nH]1)O)C2CC2 5.00325 0.972120 0.860370 1.8693 74.89 -0.1968 0.0515 0.2483 1325.2922 0.137734 -418.038465 -418.030435 -418.029490 -418.071792 30.663 -1708.925380 -1718.995645 -1728.477933 -1593.338222 27555 gdb_27556 OC1=NC(=CN1)C1CN1 4.07596 1.090510 0.916910 3.4246 72.27 -0.2000 0.0415 0.2415 1234.6301 0.126985 -434.083173 -434.075427 -434.074483 -434.115723 29.489 -1588.375881 -1597.735178 -1606.625098 -1478.678523 27556 gdb_27557 OC1=NC(=CN1)C1CO1 5.49423 0.959410 0.861230 2.3019 67.96 -0.2044 0.0374 0.2417 1279.9319 0.113840 -453.961317 -453.953610 -453.952666 -453.993996 28.803 -1524.181083 -1532.676300 -1540.973224 -1421.302237 27557 gdb_27558 c1c(nc([nH]1)O)N2CC2 4.16442 1.122140 0.949130 1.8183 72.25 -0.1980 0.0521 0.2501 1208.0769 0.126062 -434.074577 -434.066811 -434.065867 -434.107253 29.647 -1582.981814 -1592.328560 -1601.218480 -1473.363522 27558 gdb_27559 c1c(nc(o1)O)C2CC2 5.23635 0.972190 0.867700 2.4628 70.84 -0.2180 0.0238 0.2418 1303.8736 0.125142 -437.905377 -437.897584 -437.896640 -437.938473 29.280 -1637.682401 -1647.012832 -1655.902752 -1528.687853 27559 gdb_27560 c1c(nc(o1)O)N2CC2 4.39650 1.114580 0.955050 1.5637 68.45 -0.2191 0.0236 0.2427 1189.4895 0.113519 -453.941398 -453.933898 -453.932954 -453.973877 28.214 -1511.681731 -1520.306842 -1528.603766 -1408.677384 27560 gdb_27561 Cc1cccc(c1)C#C 3.30588 1.193800 0.881870 0.9385 94.30 -0.2282 -0.0273 0.2009 1289.7632 0.136307 -347.601373 -347.593014 -347.592070 -347.634979 31.550 -1868.873032 -1878.738728 -1888.221644 -1754.333186 27561 gdb_27562 Cc1cccc(c1)C#N 3.30913 1.198440 0.884620 4.8673 87.05 -0.2602 -0.0496 0.2106 1260.2907 0.126229 -363.707599 -363.699635 -363.698691 -363.741077 29.296 -1786.926631 -1796.151014 -1805.040934 -1678.683839 27562 gdb_27563 Cc1cc(ccn1)C#C 3.54371 1.187010 0.894080 1.4865 89.47 -0.2536 -0.0483 0.2053 1258.0679 0.124678 -363.650651 -363.642487 -363.641543 -363.683830 30.444 -1751.191249 -1760.290129 -1769.180049 -1642.760831 27563 gdb_27564 Cc1cc(ccn1)C#N 3.54289 1.191700 0.896680 2.6089 82.44 -0.2732 -0.0714 0.2018 1229.0881 0.114421 -379.754415 -379.746618 -379.745674 -379.787442 28.316 -1667.699921 -1676.139917 -1684.436841 -1565.551496 27564 gdb_27565 Cc1cc(cnc1)C#C 3.42948 1.199190 0.893420 2.2338 89.72 -0.2406 -0.0400 0.2005 1260.3583 0.124761 -363.648640 -363.640422 -363.639477 -363.682150 30.435 -1749.929328 -1758.994323 -1767.883616 -1641.706616 27565 gdb_27566 Cc1cc(cnc1)C#N 3.42461 1.204830 0.896220 4.3494 82.55 -0.2734 -0.0628 0.2105 1231.1518 0.114540 -379.753193 -379.745331 -379.744387 -379.786767 28.271 -1666.933105 -1675.332313 -1683.629237 -1565.127928 27566 gdb_27567 Cc1ccnc(c1)C#C 3.42726 1.213300 0.901080 2.7553 89.81 -0.2410 -0.0403 0.2007 1253.4584 0.124609 -363.647625 -363.639422 -363.638477 -363.681148 30.420 -1749.292407 -1758.366814 -1767.256107 -1641.077852 27567 gdb_27568 Cc1ccnc(c1)C#N 3.42172 1.219460 0.904090 6.1100 82.39 -0.2766 -0.0611 0.2155 1224.4746 0.114388 -379.752203 -379.744374 -379.743429 -379.785566 28.281 -1666.311871 -1674.731787 -1683.028084 -1564.374289 27568 gdb_27569 Cc1cc(ncn1)C#C 3.68819 1.207050 0.914550 2.4707 84.74 -0.2553 -0.0607 0.1946 1221.4387 0.112901 -379.700354 -379.692304 -379.691360 -379.733535 29.408 -1633.776157 -1642.057394 -1650.354318 -1531.724369 27569 gdb_27570 Cc1cc(ncn1)C#N 3.68835 1.211150 0.916910 4.2257 77.59 -0.2766 -0.0847 0.1918 1193.5656 0.102486 -395.802298 -395.794580 -395.793636 -395.835453 27.393 -1549.142763 -1556.743152 -1564.447080 -1453.452034 27570 gdb_27571 Cc1cccc(n1)C#C 3.27186 1.268420 0.919240 1.9149 89.94 -0.2387 -0.0398 0.1988 1233.9421 0.124485 -363.649321 -363.641129 -363.640185 -363.682718 30.512 -1750.356662 -1759.437972 -1768.327892 -1642.063041 27571 gdb_27572 Cc1cccc(n1)C#N 3.26933 1.274370 0.922160 5.6038 82.67 -0.2711 -0.0626 0.2085 1205.4898 0.114241 -379.753980 -379.746149 -379.745205 -379.787350 28.378 -1667.426955 -1675.845616 -1684.142540 -1565.493765 27572 gdb_27573 Cc1nccc(n1)C#C 3.51108 1.258560 0.931790 1.6204 84.75 -0.2511 -0.0605 0.1906 1203.4526 0.112672 -379.700933 -379.692823 -379.691879 -379.734632 29.502 -1634.139485 -1642.383071 -1650.679995 -1532.412746 27573 gdb_27574 Cc1nccc(n1)C#N 3.51089 1.263080 0.934250 3.5276 77.67 -0.2725 -0.0846 0.1879 1175.8279 0.102286 -395.802920 -395.795166 -395.794222 -395.836373 27.477 -1549.533074 -1557.110873 -1564.814801 -1454.029342 27574 gdb_27575 Cc1cncc(n1)C#C 3.38979 1.271400 0.929920 0.5948 86.20 -0.2501 -0.0602 0.1898 1206.5601 0.112627 -379.693626 -379.685563 -379.684619 -379.726779 29.552 -1629.554277 -1637.827355 -1646.124279 -1527.484918 27575 gdb_27576 Cc1cncc(n1)C#N 3.38424 1.277170 0.932590 4.3541 78.90 -0.2723 -0.0835 0.1888 1178.7262 0.102277 -395.796249 -395.788527 -395.787582 -395.829357 27.489 -1545.346962 -1552.944840 -1560.648141 -1449.626739 27576 gdb_27577 Cc1ccnc(n1)C#C 3.38967 1.290860 0.940270 2.3026 84.93 -0.2506 -0.0490 0.2016 1197.6896 0.112652 -379.698497 -379.690414 -379.689470 -379.731897 29.505 -1632.610873 -1640.871402 -1649.168326 -1530.696509 27577 gdb_27578 Cc1ccnc(n1)C#N 3.38961 1.296150 0.943070 6.3982 77.71 -0.2757 -0.0731 0.2027 1170.1904 0.102356 -395.801368 -395.793662 -395.792717 -395.834506 27.431 -1548.559180 -1556.167099 -1563.870400 -1452.857783 27578 gdb_27579 Cc1ncnc(n1)C#C 3.64952 1.280960 0.953730 0.6768 79.58 -0.2693 -0.0721 0.1973 1167.2818 0.100936 -395.753215 -395.745194 -395.744250 -395.787065 28.484 -1518.342739 -1525.752993 -1533.456921 -1423.088128 27579 gdb_27580 Cc1ncnc(n1)C#N 3.65045 1.284950 0.956000 4.1861 72.51 -0.2935 -0.0973 0.1962 1140.6929 0.090442 -411.853148 -411.845463 -411.844519 -411.887012 26.529 -1432.447425 -1439.179341 -1446.290273 -1343.578973 27580 gdb_27581 C#Cc1cccc(c1)N 3.38030 1.204770 0.888920 2.0613 91.67 -0.2057 -0.0220 0.1837 1250.6023 0.125737 -363.652226 -363.644316 -363.643372 -363.684277 31.419 -1752.179576 -1761.437843 -1770.327763 -1643.041328 27581 gdb_27582 c1cc(cc(c1)N)C#N 3.38108 1.210660 0.892100 5.6050 84.66 -0.2236 -0.0434 0.1802 1220.6560 0.115629 -379.758979 -379.751463 -379.750519 -379.790834 29.213 -1670.563872 -1679.180199 -1687.477123 -1567.680007 27582 gdb_27583 C#Cc1ccnc(c1)N 3.64513 1.199140 0.902880 1.7344 86.97 -0.2174 -0.0400 0.1774 1217.2956 0.114275 -379.708390 -379.700682 -379.699737 -379.740340 30.215 -1638.818820 -1647.314664 -1655.610960 -1535.994567 27583 gdb_27584 c1cnc(cc1C#N)N 3.64157 1.205180 0.905970 3.7781 80.20 -0.2346 -0.0622 0.1724 1187.7116 0.103968 -395.813020 -395.805659 -395.804715 -395.844805 28.163 -1555.870915 -1563.695325 -1571.399253 -1459.320498 27584 gdb_27585 C#Cc1cc(cnc1)N 3.51393 1.209540 0.900510 3.1723 87.52 -0.2170 -0.0363 0.1807 1221.4211 0.114077 -379.699011 -379.691223 -379.690279 -379.731030 30.348 -1632.933413 -1641.379056 -1649.675980 -1530.152459 27585 gdb_27586 c1c(cncc1N)C#N 3.51203 1.215610 0.903650 5.4961 80.57 -0.2361 -0.0583 0.1778 1191.8372 0.103852 -395.804149 -395.796733 -395.795789 -395.835984 28.230 -1550.304283 -1558.094179 -1565.798107 -1453.785241 27586 gdb_27587 c1cnc(cc1N)C#N 3.51043 1.231670 0.912200 7.3199 79.91 -0.2476 -0.0519 0.1956 1184.1799 0.103854 -395.807060 -395.799669 -395.798725 -395.838847 28.259 -1552.130961 -1559.936546 -1567.640474 -1455.581799 27587 gdb_27588 C#Cc1cc(ncn1)N 3.79916 1.220940 0.924320 3.6548 82.01 -0.2408 -0.0473 0.1935 1179.6979 0.102557 -395.761632 -395.753993 -395.753049 -395.793600 29.265 -1523.624482 -1531.274445 -1538.978373 -1427.188899 27588 gdb_27589 c1c(ncnc1N)C#N 3.79505 1.226970 0.927360 5.9367 75.09 -0.2592 -0.0699 0.1894 1150.8922 0.092044 -411.865020 -411.857622 -411.856678 -411.896943 27.382 -1439.897212 -1446.809223 -1453.920155 -1349.810765 27589 gdb_27590 C#Cc1cccc(n1)N 3.36661 1.280290 0.928170 2.2083 87.74 -0.2131 -0.0347 0.1784 1194.3781 0.114136 -379.707242 -379.699540 -379.698596 -379.739172 30.259 -1638.098439 -1646.598049 -1654.894973 -1535.261637 27590 gdb_27591 c1cc(nc(c1)N)C#N 3.36824 1.286390 0.931380 6.1832 80.58 -0.2341 -0.0564 0.1776 1165.5850 0.103875 -395.812654 -395.805308 -395.804364 -395.844406 28.184 -1555.641247 -1563.475069 -1571.178997 -1459.070122 27591 gdb_27592 C#Cc1ccnc(n1)N 3.62527 1.273970 0.942990 0.5907 82.34 -0.2286 -0.0519 0.1767 1161.4859 0.102515 -395.764583 -395.756950 -395.756006 -395.796550 29.271 -1525.476262 -1533.129989 -1540.833917 -1429.040051 27592 gdb_27593 c1cnc(nc1C#N)N 3.62493 1.279470 0.945820 4.1605 75.46 -0.2480 -0.0746 0.1734 1133.3661 0.091983 -411.867800 -411.860402 -411.859458 -411.899743 27.385 -1441.641687 -1448.553698 -1455.664630 -1351.567790 27593 gdb_27594 C#Cc1cncc(n1)N 3.48360 1.285240 0.939400 2.0878 84.26 -0.2243 -0.0530 0.1713 1166.5159 0.102186 -395.751340 -395.743723 -395.742779 -395.783269 29.360 -1517.166160 -1524.829927 -1532.533855 -1420.706104 27594 gdb_27595 c1c(nc(cn1)N)C#N 3.48310 1.291170 0.942390 5.5379 77.06 -0.2463 -0.0751 0.1712 1138.2816 0.091784 -411.854942 -411.847642 -411.846698 -411.886727 27.395 -1433.573176 -1440.546683 -1447.657615 -1343.400133 27595 gdb_27596 C#Cc1nccc(n1)N 3.49109 1.305110 0.950330 3.6207 82.41 -0.2365 -0.0415 0.1950 1157.0978 0.102374 -395.759849 -395.752217 -395.751273 -395.791787 29.328 -1522.505634 -1530.159989 -1537.863917 -1426.051226 27596 gdb_27597 c1cnc(nc1N)C#N 3.49241 1.311270 0.953510 7.5380 75.32 -0.2580 -0.0638 0.1942 1129.0908 0.091935 -411.863912 -411.856540 -411.855595 -411.895775 27.412 -1439.201932 -1446.130259 -1453.240563 -1349.077834 27597 gdb_27598 C#Cc1ncnc(n1)N 3.77172 1.298720 0.966070 2.4318 76.80 -0.2564 -0.0588 0.1975 1124.4129 0.090541 -411.821118 -411.813233 -411.812289 -411.853968 28.417 -1412.348311 -1418.954726 -1426.065658 -1322.843565 27598 gdb_27599 c1nc(nc(n1)N)C#N 3.76854 1.303940 0.968740 5.6600 69.95 -0.2778 -0.0833 0.1946 1097.4178 0.080412 -427.922255 -427.914965 -427.914021 -427.954205 26.277 -1327.208518 -1333.299120 -1339.817056 -1243.516388 27599 gdb_27600 C#Cc1cccc(c1)O 3.41670 1.202060 0.889220 0.8274 86.52 -0.2228 -0.0292 0.1936 1227.4571 0.113364 -383.530312 -383.522691 -383.521747 -383.562198 30.050 -1687.948382 -1696.499447 -1704.796371 -1585.444159 27600 gdb_27601 c1cc(cc(c1)O)C#N 3.41854 1.207420 0.892270 3.6732 79.53 -0.2455 -0.0515 0.1941 1197.8700 0.103272 -399.636129 -399.628911 -399.627966 -399.667819 27.788 -1605.745330 -1613.660101 -1621.363402 -1509.495490 27601 gdb_27602 C#Cc1ccnc(c1)O 3.69779 1.198970 0.905400 0.9106 81.82 -0.2406 -0.0489 0.1917 1193.6543 0.102294 -399.590205 -399.582899 -399.581954 -399.621929 28.417 -1576.927607 -1584.787157 -1592.490458 -1480.699102 27602 gdb_27603 c1cnc(cc1C#N)O 3.69344 1.204510 0.908300 3.4085 74.99 -0.2603 -0.0723 0.1880 1164.6574 0.092016 -415.693583 -415.686648 -415.685703 -415.725125 26.290 -1493.194061 -1500.397237 -1507.507541 -1403.228723 27603 gdb_27604 C#Cc1cc(cnc1)O 3.54775 1.207220 0.900730 3.0858 82.41 -0.2341 -0.0442 0.1900 1198.6261 0.101698 -399.575620 -399.568123 -399.567179 -399.607474 28.966 -1567.775388 -1575.515084 -1583.219012 -1471.628459 27604 gdb_27605 c1c(cncc1O)C#N 3.54662 1.212740 0.903720 3.7629 75.46 -0.2591 -0.0671 0.1920 1169.4689 0.091496 -415.679743 -415.672628 -415.671683 -415.711412 26.784 -1484.509336 -1491.599561 -1498.709865 -1394.623692 27605 gdb_27606 C#Cc1cc(ccn1)O 3.54337 1.223170 0.909290 2.7106 81.90 -0.2442 -0.0392 0.2049 1190.6938 0.101859 -399.578036 -399.570626 -399.569682 -399.609825 28.743 -1569.291450 -1577.085739 -1584.789667 -1473.103733 27606 gdb_27607 c1cnc(cc1O)C#N 3.54768 1.228000 0.912230 5.2174 74.90 -0.2750 -0.0625 0.2125 1162.0850 0.091621 -415.682246 -415.675214 -415.674270 -415.713845 26.600 -1486.079991 -1493.222299 -1500.333231 -1396.150422 27607 gdb_27608 C#Cc1cc(ncn1)O 3.85186 1.220360 0.926740 1.3533 77.04 -0.2642 -0.0586 0.2056 1156.7840 0.090686 -415.641360 -415.634208 -415.633263 -415.673042 27.233 -1460.423659 -1467.490665 -1474.600969 -1370.546172 27608 gdb_27609 c1c(ncnc1O)C#N 3.84904 1.225440 0.929510 4.4924 70.09 -0.2896 -0.0829 0.2067 1128.7794 0.080296 -431.743024 -431.736228 -431.735283 -431.774523 25.195 -1375.614562 -1382.015781 -1388.533090 -1291.999615 27609 gdb_27610 C#Cc1cccc(n1)O 3.39839 1.281080 0.930360 1.0834 82.62 -0.2315 -0.0445 0.1870 1170.5474 0.102175 -399.589396 -399.582098 -399.581154 -399.621101 28.446 -1576.419952 -1584.284522 -1591.988450 -1480.179524 27610 gdb_27611 c1cc(nc(c1)O)C#N 3.40012 1.286350 0.933270 4.3403 75.46 -0.2583 -0.0673 0.1909 1142.4131 0.091928 -415.693467 -415.686543 -415.685599 -415.724985 26.313 -1493.121270 -1500.331348 -1507.442280 -1403.140872 27611 gdb_27612 C#Cc1ccnc(n1)O 3.62528 1.279800 0.945880 2.6036 77.03 -0.2555 -0.0649 0.1906 1138.1526 0.090693 -415.641266 -415.634131 -415.633187 -415.672948 27.183 -1460.364673 -1467.442347 -1474.553279 -1370.487186 27612 gdb_27613 c1cnc(nc1C#N)O 3.62551 1.284200 0.948300 2.0504 70.19 -0.2810 -0.0891 0.1919 1110.9470 0.080282 -431.742584 -431.735800 -431.734856 -431.774084 25.165 -1375.338458 -1381.747208 -1388.265144 -1291.724139 27613 gdb_27614 C#Cc1cncc(n1)O 3.51061 1.286520 0.941500 1.3669 79.14 -0.2435 -0.0638 0.1797 1143.1546 0.090211 -415.631769 -415.624571 -415.623627 -415.663463 27.510 -1454.405220 -1461.443361 -1468.554293 -1364.535263 27614 gdb_27615 c1c(nc(cn1)O)C#N 3.51100 1.291560 0.944220 3.2333 71.92 -0.2719 -0.0872 0.1847 1115.5800 0.079867 -431.733851 -431.727010 -431.726066 -431.765366 25.444 -1369.858422 -1376.231403 -1382.749339 -1286.253515 27615 gdb_27616 C#Cc1nccc(n1)O 3.52152 1.305600 0.952470 1.2313 77.46 -0.2556 -0.0538 0.2018 1133.9259 0.090521 -415.639896 -415.632746 -415.631802 -415.671558 27.291 -1459.504985 -1466.573247 -1473.684179 -1369.614949 27616 gdb_27617 c1cnc(nc1O)C#N 3.52508 1.310380 0.955280 5.1175 70.40 -0.2867 -0.0778 0.2088 1106.7588 0.080190 -431.742110 -431.735326 -431.734382 -431.773572 25.228 -1375.041019 -1381.449768 -1387.967704 -1291.402854 27617 gdb_27618 C#Cc1ncnc(n1)O 3.76916 1.303960 0.968800 1.9261 71.76 -0.2819 -0.0748 0.2072 1101.9328 0.079102 -431.695035 -431.688033 -431.687089 -431.726689 26.039 -1345.501033 -1351.772985 -1358.290921 -1261.983350 27618 gdb_27619 c1nc(nc(n1)O)C#N 3.77025 1.308120 0.971160 2.8155 64.96 -0.3041 -0.1002 0.2038 1075.6112 0.068617 -447.794328 -447.787673 -447.786729 -447.825786 24.085 -1259.204113 -1264.804630 -1270.729570 -1181.940812 27619 gdb_27620 Cc1c(cc([nH]1)N)C#C 3.01429 1.219140 0.875540 2.6927 87.44 -0.1822 0.0225 0.2047 1291.0088 0.135583 -380.884348 -380.874992 -380.874047 -380.918193 34.735 -1748.891428 -1758.130243 -1767.612532 -1633.885344 27620 gdb_27621 Cc1c(cc([nH]1)N)C#N 3.02820 1.225460 0.879750 6.4194 80.96 -0.2035 0.0021 0.2055 1260.7083 0.125760 -396.993602 -396.984741 -396.983797 -397.027153 32.249 -1668.845125 -1677.505377 -1686.395297 -1560.031927 27621 gdb_27622 Cc1c(cc(o1)N)C#C 3.08348 1.239180 0.889810 1.9013 83.51 -0.1846 0.0061 0.1907 1258.8044 0.122998 -400.756912 -400.747883 -400.746938 -400.790363 33.523 -1681.195130 -1689.750588 -1698.639880 -1572.679371 27622 gdb_27623 Cc1c(cc(o1)N)C#N 3.09936 1.244980 0.894070 5.3775 77.30 -0.2053 -0.0156 0.1896 1228.8652 0.112954 -416.864278 -416.855675 -416.854730 -416.897521 31.217 -1599.964090 -1607.897686 -1616.193983 -1497.695183 27623 gdb_27624 Cc1c(cc([nH]1)O)C#C 3.03087 1.224780 0.877060 2.0400 82.67 -0.1818 0.0205 0.2024 1262.7769 0.123006 -400.762715 -400.753608 -400.752664 -400.796132 33.996 -1684.836565 -1693.343077 -1702.232997 -1576.299470 27624 gdb_27625 Cc1c(cc([nH]1)O)C#N 3.04805 1.230370 0.881370 5.7252 76.28 -0.2050 -0.0006 0.2044 1232.7335 0.113184 -416.871611 -416.863002 -416.862058 -416.904792 31.448 -1604.565613 -1612.495445 -1620.792369 -1502.257801 27625 gdb_27626 Cc1c(nc([nH]1)N)C#N 2.94720 1.299980 0.908710 7.6763 76.78 -0.2145 -0.0075 0.2070 1213.9866 0.114432 -413.056769 -413.048276 -413.047332 -413.089783 31.022 -1559.878815 -1567.880810 -1576.177734 -1457.106018 27626 gdb_27627 Cc1c(nc(o1)N)C#C 2.98824 1.311830 0.917630 2.5142 78.84 -0.2015 -0.0024 0.1990 1214.2696 0.111956 -416.823702 -416.815070 -416.814125 -416.856703 32.094 -1574.502285 -1582.417683 -1590.713980 -1472.081521 27627 gdb_27628 Cc1c(nc(o1)N)C#N 3.00841 1.317130 0.922040 6.0965 72.65 -0.2262 -0.0251 0.2011 1185.1754 0.101760 -432.929305 -432.921068 -432.920123 -432.962111 29.914 -1492.164946 -1499.439031 -1507.142331 -1395.999192 27628 gdb_27629 Cc1c(nc([nH]1)O)C#C 2.94199 1.299890 0.906650 2.9925 78.22 -0.1972 0.0095 0.2067 1216.5408 0.112244 -416.830548 -416.821977 -416.821032 -416.863464 32.094 -1578.798211 -1586.751888 -1595.048184 -1476.324109 27629 gdb_27630 Cc1c(nc([nH]1)O)C#N 2.96382 1.304510 0.910980 6.3711 71.87 -0.2250 -0.0128 0.2122 1187.6197 0.102215 -432.937480 -432.929354 -432.928409 -432.970194 29.706 -1497.294832 -1504.638570 -1512.341871 -1401.071347 27630 gdb_27631 Cc1c(nc(o1)O)C#C 2.99106 1.317110 0.919680 0.7947 73.86 -0.2153 -0.0099 0.2054 1189.7855 0.099821 -436.700931 -436.692665 -436.691721 -436.733702 30.533 -1509.733316 -1516.989830 -1524.693758 -1413.905789 27631 gdb_27632 Cc1cc(c([nH]1)C)C#C 2.98552 1.210940 0.870870 2.9961 91.56 -0.1903 0.0207 0.2111 1328.0318 0.146461 -364.839971 -364.830469 -364.829525 -364.874097 35.021 -1869.648633 -1879.685012 -1889.760924 -1748.441504 27632 gdb_27633 Cc1cc(c(o1)C)C#C 3.05558 1.224240 0.883650 0.8192 86.95 -0.2054 0.0009 0.2062 1298.4747 0.133857 -384.710992 -384.701789 -384.700845 -384.744866 33.630 -1800.984088 -1810.319539 -1819.802455 -1686.356391 27633 gdb_27634 Cc1cc(c([nH]1)N)C#C 3.13452 1.206790 0.878040 2.8365 88.27 -0.1758 0.0291 0.2049 1296.1773 0.135679 -380.886225 -380.876929 -380.875984 -380.919845 34.767 -1750.069263 -1759.345728 -1768.828017 -1634.921989 27634 gdb_27635 Cc1cc(c(o1)N)C#C 3.22732 1.219730 0.891020 1.5803 84.30 -0.1810 0.0188 0.1998 1266.8761 0.123085 -400.759626 -400.750642 -400.749697 -400.792977 33.527 -1682.898189 -1691.481885 -1700.371177 -1574.319680 27635 gdb_27636 Cc1cc(c([nH]1)O)C#C 3.24573 1.202420 0.882200 1.8690 83.67 -0.1812 0.0311 0.2122 1273.1402 0.123222 -400.765610 -400.756603 -400.755659 -400.798966 33.743 -1686.653203 -1695.222466 -1704.112386 -1578.077831 27636 gdb_27637 Cc1cc(c([nH]1)C)C#N 2.99793 1.216230 0.874660 6.5879 84.83 -0.2156 0.0003 0.2159 1298.2660 0.136605 -380.949110 -380.940076 -380.939132 -380.983035 32.524 -1789.530166 -1798.971039 -1808.453955 -1674.574282 27637 gdb_27638 Cc1cc(c(o1)C)C#N 3.06954 1.229450 0.887540 4.5675 80.55 -0.2313 -0.0209 0.2105 1268.8403 0.123859 -400.817969 -400.809201 -400.808257 -400.851628 31.278 -1719.508947 -1728.228184 -1737.118104 -1611.123710 27638 gdb_27639 Cc1cc(c([nH]1)N)C#N 3.14366 1.213660 0.882120 6.2921 81.62 -0.1973 0.0108 0.2081 1266.0436 0.125806 -396.995712 -396.986904 -396.985960 -397.029082 32.318 -1670.169169 -1678.862679 -1687.752599 -1561.242392 27639 gdb_27640 Cc1cc(c(o1)N)C#N 3.23073 1.226930 0.894900 4.8051 77.81 -0.2042 -0.0001 0.2041 1237.0875 0.113126 -416.867904 -416.859389 -416.858444 -416.900993 31.183 -1602.239437 -1610.228255 -1618.524551 -1499.873894 27640 gdb_27641 Cc1cc(c([nH]1)O)C#N 3.22148 1.212010 0.885540 5.4437 76.95 -0.2061 0.0104 0.2166 1244.2146 0.113442 -416.873990 -416.865500 -416.864556 -416.907088 31.150 -1606.058457 -1614.062962 -1622.359886 -1503.698562 27641 gdb_27642 Cc1c(nc([nH]1)C)C#C 2.90511 1.277900 0.897450 4.3001 86.93 -0.2022 0.0117 0.2139 1282.6677 0.135030 -380.900236 -380.890987 -380.890043 -380.934204 33.700 -1758.861291 -1768.167250 -1777.650166 -1643.932390 27642 gdb_27643 Cc1c(nc(o1)C)C#C 2.96129 1.291150 0.909310 2.1235 82.40 -0.2192 -0.0092 0.2101 1255.2102 0.122423 -400.772641 -400.763638 -400.762693 -400.806439 32.398 -1691.065219 -1699.636992 -1708.526284 -1582.767206 27643 gdb_27644 Cc1[nH]c(c(n1)C#C)N 3.03791 1.273990 0.904600 4.3465 83.90 -0.1878 0.0210 0.2088 1250.9831 0.124216 -396.946000 -396.936958 -396.936013 -396.979500 33.452 -1638.974442 -1647.521114 -1656.410407 -1530.129241 27644 gdb_27645 Cc1nc(c(o1)N)C#C 3.11254 1.286800 0.916590 3.0933 80.08 -0.1944 0.0089 0.2032 1223.8018 0.111536 -416.820548 -416.811743 -416.810798 -416.853858 32.354 -1572.523121 -1580.329961 -1588.626257 -1470.296258 27645 gdb_27646 Cc1[nH]c(c(n1)C#C)O 3.12319 1.270310 0.908140 3.2874 79.41 -0.1943 0.0222 0.2165 1228.7203 0.111777 -416.824379 -416.815634 -416.814690 -416.857604 32.386 -1574.927108 -1582.771598 -1591.068522 -1472.646906 27646 gdb_27647 Cc1c(nc([nH]1)C)C#N 2.92176 1.282720 0.901420 7.6143 80.29 -0.2324 -0.0100 0.2224 1253.7885 0.125023 -397.007556 -396.998740 -396.997796 -397.041352 31.319 -1677.601386 -1686.289875 -1695.179795 -1568.941927 27647 gdb_27648 Cc1c(nc(o1)C)C#N 2.97657 1.296080 0.913200 5.4269 76.08 -0.2507 -0.0319 0.2188 1226.6232 0.112266 -416.877712 -416.869113 -416.868169 -416.911325 30.150 -1608.394046 -1616.330152 -1624.627076 -1506.357317 27648 gdb_27649 Cc1[nH]c(c(n1)C#N)N 3.05175 1.280600 0.908830 7.5317 77.37 -0.2127 0.0018 0.2145 1221.7303 0.114219 -413.053853 -413.045276 -413.044332 -413.087105 31.100 -1558.048999 -1565.998283 -1574.295207 -1455.425549 27649 gdb_27650 Cc1nc(c(o1)N)C#N 3.11943 1.294000 0.920570 6.0077 73.69 -0.2207 -0.0102 0.2104 1194.8868 0.101432 -432.927168 -432.918800 -432.917855 -432.960240 30.120 -1490.823960 -1498.015840 -1505.719141 -1394.825123 27650 gdb_27651 C#Cc1cc([nH]c1N)O 3.17183 1.220690 0.883750 1.7229 79.01 -0.1699 0.0265 0.1964 1231.7971 0.112136 -416.808079 -416.799094 -416.798149 -416.841225 33.777 -1564.698712 -1572.392599 -1580.688896 -1462.368936 27651 gdb_27652 c1c(c([nH]c1O)N)C#N 3.18641 1.227650 0.888250 5.3270 72.74 -0.1905 0.0076 0.1981 1201.5470 0.102298 -432.917334 -432.908870 -432.907926 -432.950192 31.261 -1484.653036 -1491.784676 -1499.488604 -1388.519912 27652 gdb_27653 C#Cc1c([nH]c(n1)O)N 3.06796 1.296020 0.913420 3.0083 74.82 -0.1845 0.0167 0.2012 1185.6588 0.101358 -432.875703 -432.867273 -432.866329 -432.908345 31.872 -1458.529209 -1465.682184 -1473.386112 -1362.260543 27653 gdb_27654 C(#N)c1c([nH]c(n1)O)N 3.09095 1.302150 0.918130 6.2280 68.62 -0.2084 -0.0029 0.2054 1156.2404 0.091343 -448.983202 -448.975242 -448.974297 -449.015601 29.500 -1377.381627 -1383.940352 -1391.050656 -1287.337851 27654 gdb_27655 C#Cc1c(oc(n1)O)N 3.14046 1.311890 0.926640 1.8916 70.94 -0.1926 0.0056 0.1982 1159.0411 0.088860 -452.747230 -452.739085 -452.738141 -452.779712 30.518 -1390.182184 -1396.625446 -1403.736378 -1300.550681 27655 gdb_27656 C(#N)c1c(oc(n1)O)N 3.15477 1.318870 0.930990 4.6426 64.89 -0.2172 -0.0142 0.2030 1130.1222 0.078724 -468.853316 -468.845604 -468.844660 -468.885570 28.291 -1308.147932 -1313.973726 -1320.491662 -1224.750731 27656 gdb_27657 C#Cc1cc([nH]c1N)N 3.16614 1.213480 0.882440 2.0740 83.83 -0.1716 0.0308 0.2024 1259.9808 0.124774 -396.930292 -396.921094 -396.920150 -396.963819 34.477 -1629.117530 -1637.566312 -1646.456232 -1520.289272 27657 gdb_27658 C#Cc1cc(oc1N)N 3.25439 1.225640 0.895540 2.5268 80.01 -0.1821 0.0184 0.2006 1232.1975 0.112071 -416.804258 -416.795409 -416.794465 -416.837446 33.257 -1562.301000 -1570.080229 -1578.377153 -1459.997580 27658 gdb_27659 C#Cc1cc([nH]c1O)N 3.28148 1.208210 0.886570 1.5118 79.19 -0.1775 0.0314 0.2089 1237.3152 0.112270 -416.809429 -416.800484 -416.799540 -416.842849 33.445 -1565.545849 -1573.264837 -1581.561761 -1463.388011 27659 gdb_27660 C#Cc1cc(oc1O)N 3.17780 1.237740 0.895090 3.0933 75.28 -0.1941 0.0152 0.2093 1216.3129 0.099496 -436.678416 -436.669772 -436.668828 -436.711468 32.177 -1495.604951 -1502.624266 -1510.328194 -1399.953754 27660 gdb_27661 c1c(c([nH]c1N)N)C#N 3.17459 1.221330 0.886790 5.8528 77.42 -0.1912 0.0122 0.2034 1229.5526 0.114884 -413.039929 -413.031227 -413.030283 -413.073160 32.042 -1549.311563 -1557.182409 -1565.479333 -1446.674936 27661 gdb_27662 c1c(c(oc1N)N)C#N 3.25742 1.232990 0.899480 5.5554 73.67 -0.2056 -0.0001 0.2055 1202.6030 0.102042 -432.912620 -432.904222 -432.903278 -432.945576 30.962 -1481.694959 -1488.868014 -1496.571942 -1385.623331 27662 gdb_27663 c1c(c([nH]c1N)O)C#N 3.25468 1.219550 0.890260 5.2471 72.79 -0.1987 0.0111 0.2098 1207.8219 0.102518 -432.917914 -432.909533 -432.908589 -432.950870 30.879 -1485.016991 -1492.200714 -1499.904642 -1388.945363 27663 gdb_27664 C#Cc1c(oc(n1)N)N 3.13880 1.306020 0.924500 3.4353 75.95 -0.1818 0.0119 0.1938 1183.7471 0.100997 -432.869456 -432.860924 -432.859979 -432.902235 32.005 -1454.609160 -1461.698129 -1469.401430 -1358.426463 27664 gdb_27665 C#Cc1c([nH]c(n1)N)O 3.14738 1.285740 0.914750 3.0873 75.44 -0.1829 0.0234 0.2063 1190.0867 0.101125 -432.872560 -432.864053 -432.863109 -432.905264 32.091 -1456.556948 -1463.661605 -1471.365533 -1360.327188 27665 gdb_27666 C(#N)c1c([nH]c(n1)N)N 3.07449 1.296930 0.915830 7.2778 73.53 -0.2011 0.0023 0.2034 1182.7695 0.103597 -429.102573 -429.094262 -429.093318 -429.135264 30.742 -1440.017066 -1447.244087 -1454.948015 -1343.418958 27666 gdb_27667 C(#N)c1c(oc(n1)N)N 3.15082 1.313600 0.929220 6.1435 69.75 -0.2057 -0.0082 0.1976 1154.3494 0.091012 -448.976736 -448.968712 -448.967767 -449.009193 29.645 -1373.324154 -1379.842718 -1386.953022 -1283.316773 27667 gdb_27668 C(#N)c1c([nH]c(n1)N)O 3.13789 1.295850 0.918870 6.5084 69.01 -0.2082 0.0021 0.2103 1161.3946 0.091220 -448.979688 -448.971688 -448.970744 -449.012125 29.592 -1375.176561 -1381.710185 -1388.821117 -1285.156630 27668 gdb_27669 C#Cc1cc([nH]c1O)O 3.29278 1.215480 0.887770 1.1392 74.37 -0.1729 0.0295 0.2024 1208.8954 0.099552 -436.686786 -436.678019 -436.677075 -436.719745 32.909 -1500.857201 -1507.799333 -1515.503261 -1405.147646 27669 gdb_27670 c1c(c([nH]c1O)O)C#N 3.27282 1.225570 0.891670 4.7552 68.07 -0.1967 0.0085 0.2052 1179.7589 0.089841 -452.795056 -452.786863 -452.785919 -452.827692 30.221 -1420.193429 -1426.606571 -1433.717503 -1330.658562 27670 gdb_27671 C#Cc1c([nH]c(n1)O)O 3.16141 1.291490 0.916910 2.0724 70.31 -0.1890 0.0191 0.2080 1163.4918 0.088829 -452.753533 -452.745354 -452.744410 -452.785959 30.923 -1394.137373 -1400.559300 -1407.670232 -1304.470729 27671 gdb_27672 Cc1cc([nH]c1C#C)N 2.80549 1.276490 0.883860 2.5012 90.44 -0.1744 0.0134 0.1878 1281.7445 0.135455 -380.884673 -380.875267 -380.874323 -380.918506 34.982 -1749.095369 -1758.302808 -1767.785724 -1634.081754 27672 gdb_27673 Cc1cc([nH]c1C#N)N 2.82156 1.282630 0.888060 5.8590 83.56 -0.1986 -0.0064 0.1922 1252.0272 0.125559 -396.992129 -396.983201 -396.982256 -397.025735 32.556 -1667.920805 -1676.539013 -1685.428306 -1559.142119 27673 gdb_27674 Cc1c([nH]c(n1)N)C#N 2.92032 1.302280 0.906760 5.0021 78.61 -0.2138 -0.0150 0.1989 1214.5472 0.114284 -413.059165 -413.050580 -413.049636 -413.092346 31.271 -1561.382327 -1569.326590 -1577.623514 -1458.714324 27674 gdb_27675 Cc1cc([nH]c1C#C)O 2.81654 1.281180 0.885440 1.8301 85.04 -0.1802 0.0130 0.1932 1255.1513 0.122955 -400.763242 -400.754096 -400.753152 -400.796784 34.023 -1685.167262 -1693.649301 -1702.539221 -1576.708606 27675 gdb_27676 Cc1cc([nH]c1C#N)O 2.83564 1.286210 0.889730 5.5668 78.19 -0.2081 -0.0084 0.1997 1225.9108 0.113108 -416.870126 -416.861485 -416.860541 -416.903446 31.466 -1603.633762 -1611.543513 -1619.840437 -1501.413174 27676 gdb_27677 Cc1c([nH]c(n1)O)C#C 2.92682 1.299650 0.905050 1.3811 79.86 -0.1973 0.0021 0.1994 1217.7512 0.112130 -416.833893 -416.825239 -416.824295 -416.866987 32.211 -1580.897229 -1588.798822 -1597.095746 -1478.534823 27677 gdb_27678 Cc1c([nH]c(n1)O)C#N 2.93951 1.305850 0.909270 3.9588 73.29 -0.2269 -0.0203 0.2066 1188.8116 0.102154 -432.939118 -432.930933 -432.929989 -432.971994 29.759 -1498.322692 -1505.629407 -1513.333335 -1402.200863 27678 gdb_27679 Cc1cc(oc1C#C)N 2.75313 1.335840 0.905300 2.4005 87.11 -0.1809 0.0010 0.1819 1244.4802 0.122982 -400.756703 -400.747685 -400.746740 -400.790109 33.600 -1681.063981 -1689.626341 -1698.515633 -1572.519984 27679 gdb_27680 Cc1cc(oc1C#N)N 2.77287 1.341170 0.909760 6.2050 80.18 -0.2069 -0.0203 0.1866 1215.5357 0.112999 -416.862318 -416.853766 -416.852822 -416.895499 31.229 -1598.734172 -1606.699771 -1614.996695 -1496.426360 27680 gdb_27681 Cc1c(oc(n1)N)C#C 2.84186 1.355110 0.923470 1.6553 81.59 -0.1985 -0.0077 0.1908 1208.7678 0.111885 -416.826249 -416.817579 -416.816635 -416.859301 32.240 -1576.100550 -1583.992103 -1592.289027 -1473.711789 27681 gdb_27682 Cc1c(oc(n1)N)C#N 2.85711 1.361460 0.927870 4.9539 74.88 -0.2266 -0.0297 0.1969 1180.0104 0.101757 -432.930364 -432.922110 -432.921166 -432.963226 29.989 -1492.829478 -1500.092895 -1507.796823 -1396.698865 27682 gdb_27683 Cc1c(oc(n1)O)C#C 2.83782 1.359980 0.924640 1.9344 76.07 -0.2139 -0.0174 0.1965 1185.4497 0.099529 -436.699784 -436.691421 -436.690477 -436.732664 30.773 -1509.013563 -1516.209209 -1523.913137 -1413.254434 27683 gdb_27684 Cc1cc([nH]c1C#C)C 2.77848 1.264740 0.878600 1.7879 93.67 -0.1892 0.0063 0.1955 1319.7846 0.146298 -364.839556 -364.829947 -364.829003 -364.874034 35.091 -1869.388217 -1879.357452 -1889.433364 -1748.401971 27684 gdb_27685 Cc1cc([nH]c1C#N)C 2.79149 1.269900 0.882410 4.8411 86.51 -0.2182 -0.0150 0.2032 1290.8280 0.136340 -380.946236 -380.937053 -380.936108 -380.980676 32.661 -1787.726705 -1797.074079 -1806.556368 -1673.093989 27685 gdb_27686 Cc1cc(oc1C#C)C 2.73689 1.316150 0.898660 1.3477 89.53 -0.2026 -0.0112 0.1914 1283.9983 0.133852 -384.708499 -384.699298 -384.698354 -384.742392 33.585 -1799.419708 -1808.756414 -1818.239330 -1684.803934 27686 gdb_27687 Cc1cc(oc1C#N)C 2.75489 1.320270 0.902530 5.2278 82.44 -0.2334 -0.0340 0.1994 1255.8552 0.123792 -400.812882 -400.804097 -400.803153 -400.846618 31.261 -1716.316809 -1725.025379 -1733.915299 -1607.979890 27687 gdb_27688 Cc1cc(c([nH]1)C#C)N 2.89964 1.261200 0.884760 1.6842 90.79 -0.1719 0.0129 0.1849 1287.5345 0.135407 -380.885996 -380.876536 -380.875592 -380.920003 35.135 -1749.925563 -1759.099117 -1768.582033 -1635.021135 27688 gdb_27689 Cc1cc(c([nH]1)C#N)N 2.90097 1.269030 0.888550 4.8946 83.53 -0.1973 -0.0064 0.1908 1258.4281 0.125516 -396.993563 -396.984584 -396.983640 -397.027511 32.675 -1668.820652 -1677.406858 -1686.296778 -1560.256575 27689 gdb_27690 Cc1cc(c(o1)C#C)N 2.84669 1.313290 0.904690 2.1543 86.79 -0.1848 -0.0032 0.1816 1252.1120 0.123115 -400.755645 -400.746672 -400.745728 -400.789038 33.473 -1680.400076 -1688.990674 -1697.880594 -1571.847922 27690 gdb_27691 Cc1cc(c(o1)C#N)N 2.85540 1.320410 0.908730 5.6752 79.57 -0.2126 -0.0235 0.1891 1223.5321 0.113153 -416.861294 -416.852795 -416.851851 -416.894470 31.104 -1598.091603 -1606.090460 -1614.387384 -1495.780653 27691 gdb_27692 Cc1cc(c([nH]1)C#C)O 2.98049 1.255050 0.888050 2.2433 86.32 -0.1843 0.0059 0.1902 1265.0875 0.122981 -400.763881 -400.754694 -400.753750 -400.797745 33.919 -1685.568240 -1694.024551 -1702.914471 -1577.311642 27692 gdb_27693 Cc1cc(c([nH]1)C#N)O 2.96316 1.264950 0.891440 4.3848 79.09 -0.2135 -0.0148 0.1987 1236.8414 0.113166 -416.869903 -416.861223 -416.860279 -416.903699 31.320 -1603.493828 -1611.379106 -1619.676030 -1501.571934 27693 gdb_27694 Cc1c([nH]c(n1)C)C#C 2.87106 1.281190 0.895730 2.7003 88.56 -0.2037 -0.0033 0.2005 1283.4287 0.134877 -380.903208 -380.893818 -380.892874 -380.937744 33.798 -1760.726248 -1769.943728 -1779.426644 -1646.153772 27694 gdb_27695 Cc1c([nH]c(n1)C)C#N 2.87736 1.287350 0.899370 3.9883 81.65 -0.2344 -0.0256 0.2088 1254.8237 0.124808 -397.008465 -396.999472 -396.998528 -397.043176 31.432 -1678.171792 -1686.749212 -1695.639132 -1570.086504 27695 gdb_27696 Cc1c(oc(n1)C)C#C 2.81005 1.334700 0.915170 0.5637 84.50 -0.2189 -0.0220 0.1969 1249.3598 0.122462 -400.773287 -400.764281 -400.763337 -400.807116 32.371 -1691.470590 -1700.040480 -1708.930400 -1583.192029 27696 gdb_27697 Cc1c(oc(n1)C)C#N 2.82220 1.339840 0.918880 3.6695 77.63 -0.2522 -0.0458 0.2064 1221.5323 0.112270 -416.876058 -416.867441 -416.866497 -416.909775 30.127 -1607.356146 -1615.280957 -1623.577881 -1505.384678 27697 gdb_27698 Cc1[nH]c(c(n1)N)C#C 2.98221 1.281610 0.902230 2.0793 86.06 -0.1795 0.0047 0.1843 1251.7632 0.124039 -396.953480 -396.944217 -396.943273 -396.988587 33.781 -1643.668209 -1652.076202 -1660.966122 -1535.831415 27698 gdb_27699 Cc1[nH]c(c(n1)N)C#N 2.98368 1.289340 0.906030 3.9460 78.98 -0.2058 -0.0150 0.1908 1222.6901 0.114177 -413.060045 -413.051323 -413.050379 -413.094280 31.337 -1561.934534 -1569.792830 -1578.089754 -1459.927926 27699 gdb_27700 Cc1nc(c(o1)C#C)N 2.91140 1.335440 0.921480 1.0637 82.10 -0.1936 -0.0128 0.1808 1218.0249 0.111688 -416.823862 -416.815045 -416.814101 -416.857344 32.324 -1574.602686 -1582.401995 -1590.698919 -1472.483754 27700 gdb_27701 Cc1nc(c(o1)C#N)N 2.91913 1.342660 0.925490 4.2544 75.04 -0.2220 -0.0336 0.1885 1189.5107 0.101645 -432.928447 -432.920084 -432.919140 -432.961739 30.005 -1491.626544 -1498.821562 -1506.525490 -1395.765759 27701 gdb_27702 Cc1[nH]c(c(n1)O)C#C 2.94151 1.294160 0.903810 2.8694 81.64 -0.1922 -0.0002 0.1919 1232.6588 0.111897 -416.831300 -416.822425 -416.821480 -416.865716 32.293 -1579.270098 -1587.033012 -1595.329308 -1477.737259 27702 gdb_27703 Cc1[nH]c(c(n1)O)C#N 2.94812 1.301860 0.908200 5.4761 74.62 -0.2227 -0.0214 0.2012 1203.2805 0.102053 -432.936826 -432.928475 -432.927531 -432.970790 29.735 -1496.884441 -1504.086990 -1511.790918 -1401.445343 27703 gdb_27704 Cc1nc(c(o1)C#C)O 2.87355 1.348780 0.923200 1.5943 77.87 -0.2070 -0.0198 0.1872 1198.8761 0.099439 -436.699948 -436.691467 -436.690523 -436.733183 30.865 -1509.116474 -1516.238074 -1523.942002 -1413.580112 27704 gdb_27705 Cc1nc(c(o1)C#N)O 2.88366 1.355870 0.927560 5.4381 70.81 -0.2404 -0.0430 0.1974 1170.4370 0.089441 -452.803084 -452.795072 -452.794128 -452.836129 28.417 -1425.231071 -1431.757792 -1438.868724 -1335.952856 27705 gdb_27706 C#Cc1c(cc([nH]1)O)N 2.94270 1.276910 0.891560 2.0929 81.91 -0.1665 0.0224 0.1889 1223.2614 0.111991 -416.809975 -416.800909 -416.799965 -416.843142 34.111 -1565.888469 -1573.531528 -1581.828452 -1463.571871 27706 gdb_27707 C#Cc1c(nc([nH]1)O)N 3.04743 1.298820 0.911500 1.1536 77.00 -0.1758 0.0150 0.1908 1186.5697 0.101282 -432.884068 -432.875544 -432.874600 -432.916762 32.279 -1463.778322 -1470.872311 -1478.576239 -1367.542286 27707 gdb_27708 C(#N)c1c(nc([nH]1)O)N 3.05650 1.306530 0.915930 4.2611 70.30 -0.2025 -0.0050 0.1975 1157.1789 0.091436 -448.990828 -448.982847 -448.981903 -449.023225 29.751 -1382.167011 -1388.712558 -1395.823489 -1292.121980 27708 gdb_27709 C#Cc1c(nc(o1)O)N 2.94222 1.360640 0.931080 1.3393 73.29 -0.1913 -0.0029 0.1884 1154.3893 0.088806 -452.751220 -452.743049 -452.742104 -452.783686 30.743 -1392.685944 -1399.112892 -1406.223196 -1303.044401 27709 gdb_27710 C#Cc1c(cc([nH]1)N)N 2.93446 1.272330 0.890300 2.7935 87.44 -0.1615 0.0213 0.1828 1249.2468 0.124517 -396.931435 -396.922155 -396.921211 -396.964784 35.070 -1629.834773 -1638.232099 -1647.122019 -1520.894818 27710 gdb_27711 c1c(c([nH]c1N)C#N)N 2.94102 1.281060 0.894710 6.0509 80.42 -0.1854 0.0036 0.1890 1219.2016 0.114766 -413.039824 -413.031125 -413.030181 -413.072816 32.549 -1549.245675 -1557.118403 -1565.415327 -1446.459073 27711 gdb_27712 C#Cc1c(cc(o1)N)N 2.86596 1.332520 0.911380 3.1718 83.98 -0.1693 0.0118 0.1811 1212.7344 0.112209 -416.804370 -416.795546 -416.794601 -416.837322 33.539 -1562.371281 -1570.166197 -1578.462494 -1459.919769 27712 gdb_27713 c1c(c(oc1N)C#N)N 2.87722 1.340790 0.916080 6.3788 76.88 -0.1955 -0.0070 0.1885 1183.3351 0.102419 -432.911322 -432.903069 -432.902125 -432.943927 31.044 -1480.880452 -1488.144496 -1495.848424 -1384.588568 27713 gdb_27714 C#Cc1c(cc([nH]1)N)O 3.01664 1.266490 0.893730 2.5731 83.09 -0.1713 0.0147 0.1860 1226.7182 0.112166 -416.809565 -416.800587 -416.799643 -416.842720 33.792 -1565.631190 -1573.329470 -1581.626394 -1463.307062 27714 gdb_27715 c1c(c([nH]c1N)C#N)O 3.00500 1.277200 0.897710 5.4349 76.12 -0.1971 -0.0043 0.1927 1197.5931 0.102446 -432.916485 -432.908097 -432.907152 -432.949291 31.171 -1484.120281 -1491.299611 -1499.002912 -1387.954527 27715 gdb_27716 C(#N)c1c(nc([nH]1)N)N 3.03658 1.303320 0.913660 5.1506 75.61 -0.1930 -0.0010 0.1920 1182.4334 0.103575 -429.111057 -429.102686 -429.101742 -429.143740 31.255 -1445.340852 -1452.530223 -1460.234151 -1348.737724 27716 gdb_27717 C#Cc1c(nc(o1)N)N 2.94849 1.355080 0.929800 1.2826 78.70 -0.1794 0.0061 0.1855 1177.6911 0.101152 -432.877393 -432.868904 -432.867960 -432.910040 32.202 -1459.589699 -1466.705651 -1474.409579 -1363.324171 27717 gdb_27718 C(#N)c1c(nc(o1)N)N 2.96170 1.363160 0.934560 5.2464 71.79 -0.2063 -0.0128 0.1936 1148.2595 0.091207 -448.983315 -448.975332 -448.974387 -449.015684 29.833 -1377.452536 -1383.996827 -1391.107132 -1287.389934 27718 gdb_27719 C#Cc1c(nc([nH]1)N)O 2.98043 1.308800 0.910640 3.6075 78.08 -0.1785 0.0133 0.1918 1193.6865 0.101268 -432.880925 -432.872386 -432.871442 -432.913635 32.238 -1461.806061 -1468.890637 -1476.594565 -1365.580066 27719 gdb_27720 C(#N)c1c(nc([nH]1)N)O 2.99360 1.316700 0.915470 6.5791 71.25 -0.2061 -0.0068 0.1993 1163.6912 0.091418 -448.987586 -448.979578 -448.978634 -449.020012 29.706 -1380.132627 -1386.661231 -1393.772163 -1290.105793 27720 gdb_27721 C#Cc1c(nc(o1)N)O 2.90720 1.369240 0.931430 3.0466 74.45 -0.1901 0.0005 0.1906 1158.8927 0.088868 -452.753426 -452.745263 -452.744319 -452.785846 30.797 -1394.070229 -1400.502197 -1407.613129 -1304.399821 27721 gdb_27722 C(#N)c1c(nc(o1)N)O 2.92290 1.377200 0.936560 6.7744 67.63 -0.2201 -0.0208 0.1993 1129.5077 0.078929 -468.858075 -468.850410 -468.849466 -468.890240 28.332 -1311.134247 -1316.989534 -1323.507470 -1227.681198 27722 gdb_27723 C#Cc1c(cc([nH]1)O)O 3.02641 1.270750 0.894970 1.5274 77.53 -0.1771 0.0157 0.1928 1200.8192 0.099560 -436.688041 -436.679251 -436.678307 -436.721041 32.885 -1501.644725 -1508.572424 -1516.276352 -1405.960897 27723 gdb_27724 c1c(c([nH]c1O)C#N)O 3.01403 1.281080 0.898980 4.8651 70.68 -0.2061 -0.0052 0.2009 1172.2688 0.089916 -452.794294 -452.786132 -452.785188 -452.826930 30.118 -1419.715267 -1426.147862 -1433.258794 -1330.180401 27724 gdb_27725 C#Cc1c(nc([nH]1)O)O 3.00172 1.312070 0.912990 2.2133 72.62 -0.1872 0.0109 0.1982 1168.0698 0.089065 -452.761046 -452.752878 -452.751934 -452.793472 30.848 -1398.851848 -1405.280678 -1412.391610 -1309.185204 27725 gdb_27726 C(#N)c1c(nc([nH]1)O)O 3.01606 1.319380 0.917860 5.6616 66.01 -0.2176 -0.0114 0.2061 1138.5779 0.079253 -468.866724 -468.859103 -468.858159 -468.898870 28.202 -1316.561573 -1322.444470 -1328.962406 -1233.096601 27726 gdb_27727 C#Cc1c(nc(o1)O)O 2.93918 1.367540 0.933290 2.3767 69.16 -0.2033 -0.0079 0.1954 1135.8036 0.076777 -472.628692 -472.620917 -472.619973 -472.660885 29.098 -1328.069460 -1333.856348 -1340.374284 -1244.994171 27727 gdb_27728 Cc1cc([nH]c1C=O)N 2.23778 1.461300 0.889820 4.3951 85.04 -0.1928 -0.0256 0.1672 1263.7407 0.136572 -418.072360 -418.063369 -418.062424 -418.106230 32.972 -1730.194798 -1739.662026 -1749.144314 -1614.948377 27728 gdb_27729 Cc1cc([nH]c1C=O)O 2.24991 1.461700 0.890940 4.4907 79.33 -0.2056 -0.0306 0.1750 1239.7723 0.124180 -437.949913 -437.941217 -437.940272 -437.983521 31.750 -1665.629142 -1674.392932 -1683.282225 -1556.955878 27729 gdb_27730 Cc1c([nH]c(n1)O)C=O 2.37161 1.458460 0.908160 2.4913 74.01 -0.2245 -0.0427 0.1818 1204.8502 0.113138 -454.019080 -454.010787 -454.009843 -454.052179 30.153 -1560.427885 -1568.555382 -1576.852306 -1457.812594 27730 gdb_27731 Cc1cc(oc1C=O)N 2.25139 1.496770 0.904730 5.3814 81.27 -0.2037 -0.0347 0.1690 1235.3282 0.123786 -437.938678 -437.929956 -437.929012 -437.972137 31.878 -1658.579078 -1667.326554 -1676.216474 -1549.812316 27731 gdb_27732 Cc1c(oc(n1)N)C=O 2.35963 1.495260 0.920910 3.7593 75.54 -0.2238 -0.0446 0.1793 1201.3786 0.112483 -454.007323 -453.998845 -453.997901 -454.040504 30.679 -1553.050262 -1561.061669 -1569.358593 -1450.486426 27732 gdb_27733 Cc1cc([nH]c1C=O)C 2.21483 1.441190 0.882640 3.2059 87.18 -0.2156 -0.0365 0.1792 1303.8937 0.147335 -402.024927 -402.015653 -402.014709 -402.059648 33.023 -1849.034335 -1859.213158 -1869.289070 -1727.944550 27733 gdb_27734 Cc1cc(oc1C=O)C 2.22910 1.472250 0.896500 4.5600 82.91 -0.2308 -0.0483 0.1825 1276.2384 0.134467 -421.887563 -421.878545 -421.877601 -421.921676 31.961 -1775.108127 -1784.559040 -1794.041956 -1660.374381 27734 gdb_27735 Cc1cc(c([nH]1)C=O)N 2.27036 1.442340 0.887620 3.9095 84.51 -0.1960 -0.0269 0.1691 1271.0365 0.136530 -418.072776 -418.063783 -418.062839 -418.106581 33.042 -1730.455841 -1739.921815 -1749.404731 -1615.168633 27735 gdb_27736 Cc1cc(c(o1)C=O)N 2.29514 1.467390 0.900760 5.5633 80.39 -0.2118 -0.0374 0.1744 1244.4648 0.123701 -437.936660 -437.927937 -437.926993 -437.970098 31.861 -1657.312765 -1666.059613 -1674.949533 -1548.532825 27736 gdb_27737 Cc1cc(c([nH]1)C=O)O 3.72511 1.187430 0.905490 5.2464 79.90 -0.2088 -0.0389 0.1698 1235.1315 0.124532 -437.955449 -437.946995 -437.946051 -437.988909 30.913 -1669.103031 -1678.018679 -1686.908599 -1560.336897 27737 gdb_27738 Cc1c([nH]c(n1)C)C=O 2.31567 1.439940 0.897740 1.6874 81.84 -0.2322 -0.0469 0.1853 1269.8168 0.135793 -418.087356 -418.078263 -418.077319 -418.121984 31.875 -1739.604923 -1749.008145 -1758.491061 -1624.834154 27738 gdb_27739 Cc1c(oc(n1)C)C=O 2.31983 1.473880 0.911450 2.7033 77.63 -0.2505 -0.0594 0.1910 1243.0093 0.122987 -437.951560 -437.942715 -437.941771 -437.985599 30.818 -1666.662649 -1675.332941 -1684.222861 -1558.259842 27739 gdb_27740 Cc1[nH]c(c(n1)N)C=O 2.37897 1.442360 0.903630 2.4435 79.59 -0.2050 -0.0347 0.1704 1236.8057 0.125104 -434.139995 -434.131164 -434.130220 -434.174544 31.759 -1624.032198 -1632.710647 -1641.600567 -1515.589230 27740 gdb_27741 Cc1nc(c(o1)C=O)N 2.39537 1.468900 0.916210 4.0338 75.50 -0.2216 -0.0458 0.1758 1211.4339 0.112291 -454.004878 -453.996305 -453.995361 -454.038408 30.699 -1551.516003 -1559.467797 -1567.764721 -1449.171167 27741 gdb_27742 Cc1[nH]c(c(n1)O)C=O 3.84897 1.217050 0.930000 5.7269 74.69 -0.2207 -0.0470 0.1737 1193.9005 0.113182 -454.018997 -454.010747 -454.009803 -454.053192 29.494 -1560.375802 -1568.530282 -1576.827206 -1458.448260 27742 gdb_27743 Cc1nc(c(o1)C=O)O 2.41454 1.471000 0.919320 4.3237 70.71 -0.2391 -0.0535 0.1856 1190.1813 0.100196 -473.881576 -473.873333 -473.872389 -473.915023 29.059 -1486.413826 -1493.684146 -1501.388074 -1390.754472 27743 gdb_27744 c1c(c([nH]c1O)C=O)N 2.30955 1.461640 0.895890 5.2741 76.36 -0.1917 -0.0193 0.1724 1207.4068 0.113290 -453.998115 -453.989661 -453.988717 -454.030906 31.824 -1547.272159 -1555.298627 -1563.595551 -1444.463595 27744 gdb_27745 C(=O)c1c(nc([nH]1)O)N 2.44183 1.459040 0.913920 3.6452 71.40 -0.2019 -0.0275 0.1744 1172.5537 0.102470 -470.071728 -470.063713 -470.062769 -470.104185 30.083 -1444.860808 -1452.273572 -1459.977500 -1348.220029 27745 gdb_27746 c1c(c([nH]c1N)C=O)N 2.29545 1.462260 0.894890 5.1177 81.96 -0.1820 -0.0143 0.1676 1231.0105 0.125733 -434.120606 -434.111876 -434.110932 -434.153602 33.041 -1611.865426 -1620.607253 -1629.497173 -1502.447936 27746 gdb_27747 c1c(c(oc1N)C=O)N 2.32139 1.490350 0.908940 6.3231 78.18 -0.1942 -0.0218 0.1725 1203.8735 0.113047 -453.988313 -453.979898 -453.978954 -454.021050 31.786 -1541.121316 -1549.172256 -1557.469180 -1438.278866 27747 gdb_27748 c1c(c([nH]c1N)C=O)O 2.31167 1.463660 0.897110 5.9342 77.18 -0.1896 -0.0176 0.1720 1209.7258 0.113364 -453.996499 -453.987998 -453.987054 -454.029379 31.796 -1546.258105 -1554.255079 -1562.552003 -1443.505388 27748 gdb_27749 C(=O)c1c(nc(o1)N)N 2.44240 1.487730 0.925480 4.6820 72.74 -0.2058 -0.0278 0.1780 1170.3257 0.101878 -470.061252 -470.053076 -470.052132 -470.093831 30.514 -1438.287024 -1445.598758 -1453.302686 -1341.722801 27749 gdb_27750 C(=O)c1c(nc([nH]1)N)O 3.94614 1.233190 0.940510 6.5989 71.76 -0.2042 -0.0343 0.1699 1149.3978 0.102607 -470.072229 -470.064402 -470.063458 -470.104336 29.337 -1445.175190 -1452.705925 -1460.409853 -1348.314783 27750 gdb_27751 C(=O)c1c(nc(o1)N)O 2.45945 1.491150 0.928690 5.5883 68.07 -0.2182 -0.0343 0.1838 1149.1448 0.089731 -489.937906 -489.930045 -489.929101 -489.970324 28.959 -1373.157237 -1379.778084 -1386.889016 -1283.229550 27751 gdb_27752 c1c(c([nH]c1O)C=O)O 2.32767 1.462220 0.898060 6.0575 71.66 -0.2009 -0.0226 0.1784 1186.2672 0.100904 -473.873688 -473.865454 -473.864510 -473.906366 30.597 -1481.464035 -1488.740002 -1496.443930 -1385.322126 27752 gdb_27753 C(=O)c1c(nc([nH]1)O)O 3.96461 1.236150 0.942330 4.7297 66.00 -0.2162 -0.0416 0.1746 1123.9766 0.090527 -489.951933 -489.944507 -489.943563 -489.983776 27.720 -1381.959306 -1388.853120 -1395.964052 -1291.670801 27753 gdb_27754 Cc1cc(n2c1CC2)N 2.23210 1.770650 1.014820 1.4071 86.00 -0.1670 0.0547 0.2217 1185.4487 0.160738 -382.072840 -382.064018 -382.063073 -382.106401 32.758 -1866.829235 -1878.180245 -1888.848526 -1738.273976 27754 gdb_27755 Cc1cc(n2c1CC2)O 2.23349 1.783860 1.016000 0.7815 81.43 -0.1730 0.0588 0.2318 1162.5097 0.148183 -401.950916 -401.942321 -401.941377 -401.984213 31.894 -1802.591766 -1813.196668 -1823.272580 -1680.608409 27755 gdb_27756 Cc1c2n(c(n1)O)CC2 2.13774 1.922330 1.031880 2.3799 77.15 -0.1891 0.0630 0.2521 1133.0790 0.137412 -418.020362 -418.012155 -418.011211 -418.053568 30.248 -1697.565585 -1707.524780 -1717.007696 -1581.902498 27756 gdb_27757 Cc1cc(n2c1CC2)C 2.18605 1.749010 0.995900 1.8532 89.80 -0.1832 0.0590 0.2422 1228.9989 0.171201 -366.029626 -366.020357 -366.019413 -366.065192 33.161 -1988.316232 -2000.275926 -2011.537830 -1854.641755 27757 gdb_27758 Cc1cc(c2n1CC2)N 2.20778 1.777780 1.008510 1.3670 86.27 -0.1643 0.0522 0.2165 1188.8869 0.160626 -382.071940 -382.063010 -382.062066 -382.105806 32.871 -1866.264477 -1877.547716 -1888.216624 -1737.900608 27758 gdb_27759 Cc1cc(c2n1CC2)O 2.20495 1.785350 1.007170 1.6424 81.83 -0.1743 0.0516 0.2259 1167.8333 0.147993 -401.949816 -401.941051 -401.940106 -401.983683 32.002 -1801.901506 -1812.399732 -1822.475016 -1680.275829 27759 gdb_27760 Cc1nc(c2n1CC2)O 2.12398 1.925670 1.029660 3.0463 77.58 -0.1843 0.0415 0.2258 1133.0573 0.137179 -418.019060 -418.010744 -418.009799 -418.052638 30.354 -1696.748568 -1706.639365 -1716.121653 -1581.318915 27760 gdb_27761 NC1=C2CCN2C(O)=C1 2.26241 1.815320 1.032960 0.4276 77.87 -0.1594 0.0521 0.2115 1120.1801 0.137556 -417.994027 -417.985694 -417.984750 -418.026725 31.571 -1681.040135 -1690.920264 -1700.403180 -1565.058274 27761 gdb_27762 C1Cn2c1c(nc2O)N 2.15457 1.965190 1.046780 1.6699 73.55 -0.1681 0.0563 0.2243 1093.1350 0.126733 -434.066037 -434.058055 -434.057111 -434.098704 29.947 -1577.622887 -1586.834092 -1595.724012 -1467.998947 27762 gdb_27763 NC1=CC(N)=C2CCN12 2.26880 1.802280 1.034330 1.3958 82.48 -0.1530 0.0483 0.2013 1140.6168 0.150114 -398.116030 -398.107495 -398.106551 -398.148900 32.481 -1745.327177 -1755.969102 -1766.045014 -1622.715684 27763 gdb_27764 c1c(c2n(c1N)CC2)O 2.26253 1.809380 1.031680 2.0342 78.04 -0.1611 0.0474 0.2085 1120.8914 0.137506 -417.993622 -417.985252 -417.984307 -418.026383 31.582 -1680.785994 -1690.642905 -1700.125194 -1564.843666 27764 gdb_27765 C1Cn2c1c(nc2N)O 2.15757 1.962240 1.047580 2.9342 73.67 -0.1702 0.0481 0.2183 1091.7152 0.126690 -434.066270 -434.058301 -434.057357 -434.098873 29.992 -1577.769097 -1586.988459 -1595.878379 -1468.104996 27765 gdb_27766 c1c(c2n(c1O)CC2)O 2.25807 1.822180 1.030690 1.8515 73.53 -0.1679 0.0518 0.2197 1100.1978 0.124906 -437.871374 -437.863189 -437.862245 -437.903974 30.712 -1616.345212 -1625.429660 -1634.319580 -1507.039420 27766 gdb_27767 C1Cn2c1c(nc2O)O 2.14863 1.975570 1.042860 1.7583 69.24 -0.1782 0.0631 0.2413 1074.4401 0.114310 -453.946310 -453.938542 -453.937597 -453.979705 28.847 -1514.764055 -1523.220994 -1531.517291 -1412.334506 27767 gdb_27768 CC1=CC(=N)NC(O)=N1 1.99690 1.846700 0.965140 3.0405 77.90 -0.2083 -0.0172 0.1911 1169.6995 0.126264 -434.135121 -434.127188 -434.126244 -434.167483 30.498 -1620.973719 -1630.215671 -1639.105591 -1511.158389 27768 gdb_27769 CC1=CC(=N)OC(N)=C1 2.05871 1.738910 0.948870 4.7048 84.92 -0.1865 -0.0195 0.1670 1208.2436 0.136455 -418.058215 -418.049714 -418.048770 -418.091080 32.652 -1721.318683 -1731.093391 -1740.576307 -1605.441616 27769 gdb_27770 CC1=CC(=N)OC(N)=N1 2.08228 1.829880 0.980200 3.6092 79.39 -0.2091 -0.0246 0.1845 1161.7780 0.125105 -434.128451 -434.120142 -434.119198 -434.161157 31.497 -1616.788234 -1625.794243 -1634.684163 -1507.188767 27770 gdb_27771 CC1=CC(=N)OC(O)=C1 2.06332 1.744600 0.950860 2.5288 79.68 -0.1993 -0.0285 0.1708 1185.9748 0.124142 -437.936690 -437.928499 -437.927555 -437.969353 31.198 -1657.331590 -1666.412273 -1675.302193 -1548.065331 27771 gdb_27772 CC1=CC(=N)OC(O)=N1 2.09261 1.829450 0.982000 1.3160 74.35 -0.2256 -0.0375 0.1881 1141.3540 0.112969 -454.002031 -453.994147 -453.993203 -454.034464 29.723 -1549.729484 -1558.113632 -1566.410556 -1446.696272 27772 gdb_27773 Cc1cc([nH]c(=O)c1)N 1.95441 1.763530 0.933360 5.4529 82.00 -0.1939 -0.0145 0.1794 1217.6757 0.137443 -418.093086 -418.084613 -418.083669 -418.126011 32.403 -1743.200549 -1752.992827 -1762.475743 -1627.361133 27773 gdb_27774 Cc1cc(=O)[nH]c(n1)N 1.99390 1.843440 0.964270 4.1856 76.83 -0.2187 -0.0202 0.1985 1170.3917 0.126222 -434.160842 -434.152674 -434.151730 -434.193423 31.091 -1637.113878 -1646.208366 -1655.098286 -1527.435972 27774 gdb_27775 Cc1cc([nH]c(=O)c1)O 1.95297 1.771850 0.934370 3.5387 77.17 -0.2034 -0.0207 0.1828 1195.6819 0.124469 -437.967953 -437.959471 -437.958526 -438.001103 31.511 -1676.949404 -1685.847482 -1694.736774 -1567.988741 27775 gdb_27776 Cc1cc(=O)[nH]c(n1)O 2.00955 1.846440 0.968010 3.4885 71.83 -0.2324 -0.0284 0.2040 1147.0805 0.114259 -454.043029 -454.035292 -454.034348 -454.075313 29.289 -1575.456098 -1583.932490 -1592.229414 -1472.329387 27776 gdb_27777 Cc1cc(oc(=O)c1)N 2.04779 1.753400 0.950650 5.4443 79.07 -0.2029 -0.0300 0.1729 1187.1981 0.124190 -437.965515 -437.957119 -437.956175 -437.998401 31.781 -1675.419537 -1684.371580 -1693.261500 -1566.293212 27777 gdb_27778 Cc1cc(=O)oc(n1)N 2.07544 1.842730 0.982150 4.0075 73.53 -0.2277 -0.0359 0.1918 1140.5933 0.112712 -454.034866 -454.026551 -454.025607 -454.067720 30.711 -1570.333742 -1578.447434 -1586.744358 -1467.564711 27778 gdb_27779 Cc1cc(oc(=O)c1)O 2.05077 1.759370 0.952540 3.4426 73.89 -0.2186 -0.0411 0.1775 1165.3016 0.112063 -457.843855 -457.835835 -457.834891 -457.876502 30.107 -1611.347731 -1619.647165 -1627.944089 -1508.808995 27779 gdb_27780 Cc1cc(=O)oc(n1)O 2.08355 1.843330 0.983970 1.6319 68.60 -0.2483 -0.0512 0.1972 1120.4981 0.100800 -473.907921 -473.900173 -473.899229 -473.940342 28.706 -1502.945551 -1510.526487 -1518.230415 -1406.642372 27780 gdb_27781 CC1=CC(C)=CC(=N)O1 2.02248 1.715570 0.939000 3.8131 87.13 -0.2037 -0.0345 0.1692 1247.6954 0.147399 -402.004253 -401.995566 -401.994622 -402.037481 32.623 -1836.061214 -1846.608385 -1856.684297 -1714.034558 27781 gdb_27782 Cc1cc([nH]c(=O)c1)C 1.92928 1.738480 0.924950 4.5817 84.77 -0.2076 -0.0272 0.1804 1255.9571 0.148436 -402.042138 -402.033504 -402.032559 -402.075361 32.407 -1859.834392 -1870.414821 -1880.490106 -1737.804599 27782 gdb_27783 Cc1cc(oc(=O)c1)C 2.01694 1.726870 0.941160 4.9189 81.15 -0.2261 -0.0459 0.1802 1226.5089 0.135209 -421.909278 -421.900736 -421.899791 -421.942457 31.634 -1788.734485 -1798.484092 -1807.966381 -1673.414646 27783 gdb_27784 CC1=CC(C)=NC(=N)O1 2.08969 1.758500 0.966340 5.3624 82.32 -0.2248 -0.0523 0.1724 1205.1957 0.135250 -418.057819 -418.049156 -418.048212 -418.091412 31.765 -1721.070189 -1730.743241 -1740.226157 -1605.649949 27784 gdb_27785 Cc1cc(nc(=O)[nH]1)C 2.01442 1.769290 0.953100 6.2210 80.03 -0.2291 -0.0444 0.1847 1212.4109 0.136400 -418.097102 -418.088468 -418.087524 -418.130754 31.476 -1745.720625 -1755.411874 -1764.894790 -1630.337408 27785 gdb_27786 Cc1cc(oc(=O)n1)C 2.08824 1.769230 0.969250 6.0559 76.46 -0.2513 -0.0632 0.1882 1184.2295 0.123021 -437.964018 -437.955446 -437.954502 -437.997671 30.818 -1674.480156 -1683.321758 -1692.211678 -1565.835130 27786 gdb_27787 CC1=CC(N)=CC(=N)O1 2.03089 1.755910 0.947870 4.8261 84.06 -0.1893 -0.0204 0.1689 1207.6145 0.136699 -418.058281 -418.049849 -418.048905 -418.090995 32.602 -1721.360098 -1731.178104 -1740.661020 -1605.388278 27787 gdb_27788 Cc1cc(cc(=O)[nH]1)N 1.93896 1.778980 0.933750 5.2769 81.66 -0.1981 -0.0132 0.1849 1215.7722 0.137758 -418.096691 -418.088328 -418.087384 -418.129340 32.384 -1745.462719 -1755.324023 -1764.806939 -1629.450110 27788 gdb_27789 Cc1cc(cc(=O)o1)N 2.02291 1.771090 0.950300 6.1878 78.13 -0.2123 -0.0280 0.1842 1185.9553 0.124489 -437.965865 -437.957548 -437.956604 -437.998522 31.713 -1675.639165 -1684.640782 -1693.530702 -1566.369141 27789 gdb_27790 CC1=CC(N)=NC(=[NH2+])[N-]1 2.03317 1.815840 0.965830 2.1860 81.21 -0.2070 0.0014 0.2084 1191.3909 0.138129 -414.281222 -414.272628 -414.271684 -414.314216 32.981 -1700.382473 -1710.098194 -1719.581110 -1584.226164 27790 gdb_27791 CC1=CC(N)=NC(=N)O1 2.11606 1.807700 0.981070 5.9689 78.64 -0.2111 -0.0316 0.1795 1160.5278 0.125147 -434.123858 -434.115463 -434.114519 -434.156825 31.525 -1613.906085 -1622.858128 -1631.748048 -1504.470398 27791 gdb_27792 Cc1cc(nc(=O)[nH]1)N 2.04287 1.807530 0.965060 6.4926 76.88 -0.2216 -0.0247 0.1970 1169.9256 0.126043 -434.161377 -434.153066 -434.152121 -434.194164 31.388 -1637.449595 -1646.454349 -1655.343642 -1527.900956 27792 gdb_27793 Cc1cc(nc(=O)o1)N 2.10738 1.815990 0.981360 7.0539 73.26 -0.2412 -0.0378 0.2033 1141.6088 0.112283 -454.031375 -454.022711 -454.021767 -454.065458 30.937 -1568.143108 -1576.037799 -1584.334723 -1466.145286 27793 gdb_27794 CC1=CC([O-])=CC(=[NH2+])N1 1.89001 1.811940 0.932080 7.1271 80.68 -0.2037 -0.0020 0.2017 1217.4911 0.137545 -418.077371 -418.068875 -418.067931 -418.110176 32.503 -1733.339245 -1743.117091 -1752.600007 -1617.424528 27794 gdb_27795 CC1=CC(O)=CC(=N)O1 2.03528 1.760670 0.949580 2.9010 78.88 -0.2020 -0.0291 0.1729 1184.6175 0.124435 -437.935520 -437.927427 -437.926483 -437.968061 31.015 -1656.597405 -1665.739583 -1674.629503 -1547.254589 27795 gdb_27796 Cc1cc(cc(=O)[nH]1)O 1.94344 1.783510 0.935440 3.5223 76.73 -0.2092 -0.0220 0.1872 1192.8577 0.125505 -437.974366 -437.966350 -437.965406 -438.006834 30.775 -1680.973619 -1690.164116 -1699.054036 -1571.584995 27796 gdb_27797 CC1=CC(O)=NC(=N)O1 2.12566 1.812400 0.984240 3.6356 73.70 -0.2259 -0.0450 0.1809 1137.5596 0.113356 -454.003704 -453.995845 -453.994901 -454.036355 29.386 -1550.779307 -1559.179142 -1567.476066 -1447.882891 27797 gdb_27798 Cc1cc(nc(=O)[nH]1)O 2.05246 1.812480 0.968320 5.1104 71.96 -0.2339 -0.0375 0.1964 1146.8485 0.114328 -454.042498 -454.034722 -454.033778 -454.074969 29.218 -1575.122891 -1583.574810 -1591.871734 -1472.113524 27798 gdb_27799 Cc1cc(nc(=O)o1)O 2.11857 1.820660 0.985140 4.8668 68.49 -0.2562 -0.0544 0.2018 1118.6174 0.101009 -473.909825 -473.902122 -473.901177 -473.942317 28.471 -1504.140328 -1511.749502 -1519.452803 -1407.881702 27799 gdb_27800 CC1=NC(=N)NC(O)=N1 2.01375 1.954420 0.997910 3.3156 72.65 -0.2292 -0.0331 0.1961 1123.4024 0.114790 -450.200989 -450.193172 -450.192228 -450.233536 29.234 -1513.702310 -1522.127874 -1530.424798 -1410.380443 27800 gdb_27801 CC1=NC(=N)OC(N)=C1 2.11340 1.794610 0.976770 6.6237 80.19 -0.2076 -0.0324 0.1752 1165.2939 0.124259 -434.116257 -434.107715 -434.106770 -434.149572 31.952 -1609.136389 -1617.996188 -1626.885481 -1499.919075 27801 gdb_27802 CC1=NC(=N)OC(N)=N1 2.09369 1.927560 1.009830 5.6893 74.34 -0.2339 -0.0365 0.1974 1119.2599 0.112516 -450.189041 -450.180245 -450.179301 -450.224162 30.885 -1506.204833 -1514.016065 -1522.312989 -1404.498174 27802 gdb_27803 CC1=NC(=N)OC(O)=C1 2.11455 1.800100 0.978230 4.2415 75.16 -0.2228 -0.0445 0.1783 1144.0210 0.112114 -453.993345 -453.985213 -453.984269 -454.026377 30.216 -1544.278941 -1552.507467 -1560.804391 -1441.621606 27803 gdb_27804 CC1=NC(=N)OC(O)=N1 2.10366 1.923980 1.011150 3.1520 69.60 -0.2530 -0.0535 0.1995 1099.7730 0.100965 -470.060508 -470.052671 -470.051727 -470.093242 28.753 -1437.820157 -1445.344617 -1453.048545 -1341.353198 27804 gdb_27805 Cc1cc([nH]c(=O)n1)N 2.02986 1.808270 0.962680 7.3584 77.27 -0.2155 -0.0263 0.1892 1172.9628 0.125503 -434.151277 -434.142847 -434.141902 -434.184511 31.548 -1631.111754 -1640.041835 -1648.931127 -1521.843612 27805 gdb_27806 Cc1nc([nH]c(=O)n1)N 1.99704 1.957750 0.995040 6.3231 71.82 -0.2464 -0.0312 0.2152 1126.5738 0.114169 -450.221433 -450.213219 -450.212275 -450.254353 30.322 -1526.531104 -1534.707546 -1543.004470 -1423.443298 27806 gdb_27807 Cc1cc(oc(=O)n1)N 2.10354 1.808240 0.978460 7.0677 74.29 -0.2271 -0.0416 0.1856 1145.2051 0.111815 -454.025041 -454.016397 -454.015453 -454.059246 31.222 -1564.168466 -1572.075707 -1580.372631 -1462.247200 27807 gdb_27808 Cc1nc(oc(=O)n1)N 2.08357 1.943970 1.011940 5.7168 68.51 -0.2597 -0.0485 0.2113 1099.0859 0.100678 -470.095939 -470.087547 -470.086603 -470.129367 29.825 -1460.053428 -1467.229621 -1474.933549 -1364.021961 27808 gdb_27809 Cc1cc(oc(=O)n1)O 2.10208 1.813450 0.979460 4.6163 69.44 -0.2455 -0.0563 0.1892 1124.6551 0.099838 -473.901765 -473.893641 -473.892697 -473.935533 29.295 -1499.082605 -1506.427598 -1514.131526 -1403.624681 27809 gdb_27810 Cc1nc(oc(=O)n1)O 2.09173 1.941160 1.013080 2.9463 63.93 -0.2828 -0.0666 0.2162 1079.8973 0.088760 -489.967253 -489.959489 -489.958545 -490.000084 27.820 -1391.572744 -1398.254459 -1405.365391 -1301.904217 27810 gdb_27811 CC1=CC(=N)OC(C)=N1 2.02480 1.812840 0.967910 2.2655 81.98 -0.2262 -0.0436 0.1826 1202.5692 0.135638 -418.067114 -418.058542 -418.057598 -418.100360 31.636 -1726.902885 -1736.633040 -1746.115956 -1611.264899 27811 gdb_27812 Cc1cc(=O)[nH]c(n1)C 1.94145 1.831110 0.953470 3.0634 79.68 -0.2338 -0.0358 0.1979 1210.1038 0.136727 -418.102758 -418.094250 -418.093306 -418.136040 31.323 -1749.269816 -1759.040131 -1768.523047 -1633.654421 27812 gdb_27813 Cc1cc(=O)oc(n1)C 2.01989 1.824650 0.970130 3.2104 76.07 -0.2523 -0.0554 0.1969 1181.4308 0.123424 -437.971373 -437.962927 -437.961983 -438.004616 30.666 -1679.095485 -1688.016153 -1696.906073 -1570.193180 27813 gdb_27814 CC1=NC(C)=NC(=N)N1 1.98728 1.896460 0.982200 3.1814 80.32 -0.2260 -0.0440 0.1820 1186.7946 0.137098 -414.259177 -414.250507 -414.249563 -414.293010 31.400 -1686.549037 -1696.217068 -1705.699984 -1570.919208 27814 gdb_27815 CC1=NC(C)=NC(=N)O1 2.05836 1.887140 0.996620 4.0077 76.82 -0.2508 -0.0613 0.1895 1160.6826 0.123602 -434.122970 -434.114422 -434.113478 -434.156587 30.724 -1613.348857 -1622.204891 -1631.094811 -1504.321051 27815 gdb_27816 Cc1[nH]c(=O)nc(n1)C 1.98178 1.904110 0.982900 4.9287 74.58 -0.2559 -0.0529 0.2029 1167.3405 0.124756 -434.160072 -434.151567 -434.150623 -434.193766 30.379 -1636.630696 -1645.513713 -1654.403633 -1527.651208 27816 gdb_27817 Cc1nc(oc(=O)n1)C 2.05550 1.900330 0.999600 4.3888 71.04 -0.2773 -0.0728 0.2045 1139.8150 0.111318 -454.028234 -454.019767 -454.018823 -454.061916 29.809 -1566.172103 -1574.190413 -1582.487337 -1463.922649 27817 gdb_27818 CC1=NC(N)=CC(=N)O1 2.03719 1.861390 0.979000 3.4087 79.34 -0.2018 -0.0288 0.1729 1161.4889 0.125034 -434.125776 -434.117438 -434.116494 -434.158572 31.600 -1615.109647 -1624.097458 -1632.987378 -1505.566656 27818 gdb_27819 Cc1[nH]c(=O)cc(n1)N 1.96129 1.873300 0.964310 3.8380 76.90 -0.2122 -0.0208 0.1914 1169.0136 0.126133 -434.162594 -434.154328 -434.153384 -434.195431 31.267 -1638.213273 -1647.246266 -1656.136186 -1528.696010 27819 gdb_27820 Cc1nc(cc(=O)o1)N 2.02597 1.879530 0.981120 4.8007 73.43 -0.2253 -0.0354 0.1899 1140.2060 0.112738 -454.033380 -454.025064 -454.024120 -454.066264 30.780 -1569.401264 -1577.514328 -1585.811252 -1466.651058 27820 gdb_27821 CC1=NC(N)=NC(=N)O1 2.07875 1.953830 1.013490 4.4524 73.37 -0.2278 -0.0387 0.1890 1115.5084 0.113417 -450.193392 -450.184887 -450.183943 -450.226919 30.504 -1508.935124 -1516.928961 -1525.225885 -1406.228216 27821 gdb_27822 Cc1[nH]c(=O)nc(n1)N 2.02503 1.938230 0.996490 5.0916 71.57 -0.2436 -0.0312 0.2124 1124.4589 0.114236 -450.229141 -450.220645 -450.219701 -450.262811 30.365 -1531.367944 -1539.367428 -1547.664352 -1428.750769 27822 gdb_27823 Cc1nc(nc(=O)o1)N 2.06781 1.960860 1.012760 5.4167 68.17 -0.2620 -0.0469 0.2152 1097.6891 0.101227 -470.099691 -470.091491 -470.090547 -470.132722 29.562 -1462.407842 -1469.704517 -1477.408445 -1366.127254 27823 gdb_27824 CC1=NC(O)=CC(=N)N1 1.97344 1.872490 0.966610 2.9904 77.70 -0.2026 -0.0257 0.1768 1166.3418 0.126414 -434.137506 -434.129468 -434.128523 -434.170326 30.443 -1622.470328 -1631.646392 -1640.535684 -1512.942397 27824 gdb_27825 CC1=NC(O)=CC(=N)O1 2.03917 1.870010 0.981390 3.9197 74.33 -0.2181 -0.0415 0.1766 1138.8792 0.112927 -454.004138 -453.996188 -453.995244 -454.036736 29.823 -1551.051646 -1559.394378 -1567.691302 -1448.121972 27825 gdb_27826 Cc1[nH]c(=O)cc(n1)O 1.96600 1.881020 0.967080 4.6327 72.08 -0.2285 -0.0334 0.1951 1146.1839 0.114166 -454.041732 -454.033884 -454.032939 -454.074384 29.370 -1574.642219 -1583.048957 -1591.345254 -1471.746431 27826 gdb_27827 Cc1nc(cc(=O)o1)O 2.02850 1.887200 0.983590 4.2801 68.67 -0.2451 -0.0507 0.1944 1118.1230 0.100840 -473.910668 -473.902886 -473.901942 -473.943209 28.735 -1504.669318 -1512.228919 -1519.932847 -1408.441440 27827 gdb_27828 CC1=NC(O)=NC(=N)N1 2.04145 1.930700 0.998440 2.2474 72.14 -0.2278 -0.0399 0.1879 1123.0440 0.115115 -450.202147 -450.194315 -450.193371 -450.235028 28.987 -1514.428966 -1522.845116 -1531.142040 -1411.316687 27828 gdb_27829 CC1=NC(O)=NC(=N)O1 2.09843 1.947220 1.016350 1.7730 68.39 -0.2488 -0.0563 0.1925 1094.4342 0.101839 -470.067526 -470.059796 -470.058852 -470.100284 28.163 -1442.224015 -1449.815619 -1457.519547 -1345.772117 27829 gdb_27830 Cc1[nH]c(=O)nc(n1)O 2.04248 1.934110 0.999600 3.9216 66.67 -0.2640 -0.0484 0.2156 1103.2804 0.102769 -470.104397 -470.096721 -470.095777 -470.137222 27.956 -1465.360899 -1472.986389 -1480.690317 -1368.951044 27830 gdb_27831 Cc1nc(nc(=O)o1)O 2.08998 1.955290 1.016550 3.1112 63.31 -0.2859 -0.0659 0.2200 1076.1475 0.089426 -489.972849 -489.965240 -489.964296 -490.005515 27.329 -1395.084284 -1401.863264 -1408.974196 -1305.312219 27831 gdb_27832 NC1=CC(=N)NC(O)=N1 2.02311 1.881960 0.975580 3.7009 74.98 -0.1899 0.0000 0.1899 1129.8586 0.115655 -450.192282 -450.184605 -450.183661 -450.224145 30.436 -1508.238589 -1516.752004 -1525.048928 -1404.487506 27832 gdb_27833 NC1=CC(=N)OC(O)=C1 2.07175 1.786230 0.959810 3.4142 76.49 -0.1871 -0.0106 0.1765 1146.3512 0.113458 -453.991392 -453.983455 -453.982511 -454.023523 31.214 -1543.053416 -1551.404306 -1559.701230 -1439.830696 27833 gdb_27834 NC1=CC(=N)OC(O)=N1 2.10677 1.877660 0.993210 1.9312 71.65 -0.2024 -0.0168 0.1856 1100.7105 0.102343 -470.061603 -470.053934 -470.052990 -470.093587 29.744 -1438.507279 -1446.137161 -1453.841089 -1341.569689 27834 gdb_27835 c1c(cc(=O)[nH]c1O)N 1.96254 1.814160 0.943290 4.0295 73.93 -0.1951 -0.0028 0.1923 1155.8420 0.113810 -454.022927 -454.014737 -454.013792 -454.055369 31.543 -1562.841912 -1571.034042 -1579.330339 -1459.814347 27835 gdb_27836 c1c(cc(=O)oc1O)N 2.05410 1.805680 0.961310 4.7599 70.67 -0.2085 -0.0192 0.1892 1125.5812 0.101354 -473.901203 -473.893410 -473.892466 -473.933232 30.256 -1498.729945 -1506.282644 -1513.986572 -1402.180783 27836 gdb_27837 c1c(nc(oc1=O)O)N 2.08869 1.897440 0.994360 3.3793 65.81 -0.2255 -0.0249 0.2006 1080.2616 0.090054 -489.971141 -489.963444 -489.962500 -490.003290 28.913 -1394.012499 -1400.736257 -1407.847189 -1303.916011 27837 gdb_27838 NC1=CC(N)=CC(=N)O1 2.06809 1.778750 0.957630 5.5006 81.49 -0.1766 -0.0029 0.1736 1168.7782 0.125769 -434.112283 -434.104041 -434.103097 -434.144599 32.648 -1606.642668 -1615.690720 -1624.580640 -1496.798473 27838 gdb_27839 c1c(cc(=O)[nH]c1N)N 1.96460 1.803880 0.942080 5.7812 78.64 -0.1871 0.0016 0.1886 1178.0531 0.126829 -434.147516 -434.139358 -434.138414 -434.179698 32.357 -1628.751693 -1637.852456 -1646.742376 -1518.823411 27839 gdb_27840 c1c(cc(=O)oc1N)N 2.05374 1.796730 0.959390 6.2416 75.62 -0.1957 -0.0104 0.1853 1147.6546 0.113628 -454.021917 -454.013822 -454.012877 -454.054106 31.754 -1562.208128 -1570.459872 -1578.756168 -1459.021803 27840 gdb_27841 NC1=CC(N)=NC(=N)O1 2.13088 1.840170 0.988340 6.6711 76.58 -0.2005 -0.0108 0.1897 1124.1711 0.114064 -450.179811 -450.171647 -450.170703 -450.212254 31.700 -1500.412925 -1508.620742 -1516.917666 -1397.025797 27841 gdb_27842 c1c([nH]c(=O)nc1N)N 2.05851 1.845890 0.974350 7.3712 73.94 -0.2105 -0.0057 0.2048 1131.4890 0.115209 -450.214545 -450.206483 -450.205539 -450.246758 31.386 -1522.208822 -1530.480646 -1538.777570 -1418.677367 27842 gdb_27843 c1c(nc(=O)oc1N)N 2.12534 1.852860 0.990440 7.3586 70.80 -0.2221 -0.0164 0.2057 1103.6526 0.101772 -470.090246 -470.082086 -470.081142 -470.122698 30.953 -1456.481019 -1463.802794 -1471.506722 -1359.837103 27843 gdb_27844 NC1=CC([O-])=CC(=[NH2+])N1 1.92237 1.828040 0.940700 7.1588 77.52 -0.2021 0.0040 0.2060 1180.1325 0.127134 -434.127506 -434.119415 -434.118471 -434.159682 31.893 -1616.195238 -1625.338044 -1634.227964 -1506.263191 27844 gdb_27845 NC1=CC(O)=CC(=N)O1 2.07251 1.784850 0.959610 3.7936 76.42 -0.1867 -0.0109 0.1758 1145.4622 0.113512 -453.990054 -453.982155 -453.981211 -454.022172 31.097 -1542.213809 -1550.588544 -1558.885468 -1438.982931 27845 gdb_27846 c1c(cc(=O)[nH]c1N)O 1.96873 1.810200 0.944030 4.4201 73.81 -0.1962 -0.0063 0.1900 1154.8431 0.114570 -454.025575 -454.017756 -454.016812 -454.057560 30.819 -1564.503556 -1572.928492 -1581.225416 -1461.189219 27846 gdb_27847 NC1=CC([O-])=NC(=[NH2+])N1 2.00786 1.867440 0.970810 8.3063 72.79 -0.2161 0.0006 0.2166 1135.9123 0.115514 -450.195473 -450.187538 -450.186594 -450.227642 30.854 -1510.240971 -1518.592488 -1526.889412 -1406.681905 27847 gdb_27848 NC1=CC(O)=NC(=N)O1 2.15249 1.852430 0.995940 4.3410 71.22 -0.2106 -0.0209 0.1897 1097.0866 0.102519 -470.062766 -470.055087 -470.054142 -470.094931 29.525 -1439.237072 -1446.860679 -1454.563979 -1342.413061 27848 gdb_27849 c1c([nH]c(=O)nc1O)N 2.06711 1.853830 0.978010 6.2805 69.07 -0.2209 -0.0167 0.2042 1107.8993 0.103450 -470.096564 -470.089020 -470.088075 -470.128443 29.306 -1460.445621 -1468.153942 -1475.857242 -1363.442143 27849 gdb_27850 c1c(oc(=O)nc1O)N 2.13570 1.861920 0.994930 5.8384 66.03 -0.2329 -0.0295 0.2034 1079.6645 0.090001 -489.970369 -489.962743 -489.961799 -490.002475 28.817 -1393.528062 -1400.296374 -1407.407306 -1303.404591 27850 gdb_27851 NC1=NC(=[NH2+])[N-]C(O)=C1 2.06294 1.863420 0.980030 1.0735 73.28 -0.2092 0.0156 0.2247 1127.0203 0.115887 -450.222696 -450.214943 -450.213999 -450.254462 30.866 -1527.323648 -1535.789372 -1544.086296 -1423.511697 27851 gdb_27852 NC1=NC(=N)OC(O)=C1 2.13039 1.848630 0.989980 4.5477 71.71 -0.2126 -0.0195 0.1931 1102.4738 0.101678 -470.058140 -470.050228 -470.049284 -470.090481 30.251 -1436.334216 -1443.811613 -1451.515541 -1339.620646 27852 gdb_27853 NC1=NC(=N)OC(O)=N1 2.10636 1.993690 1.024240 3.0355 66.50 -0.2321 -0.0250 0.2070 1058.2257 0.090519 -486.129744 -486.121982 -486.121037 -486.162179 28.774 -1332.662199 -1339.344542 -1346.454846 -1242.384989 27853 gdb_27854 c1c(nc(=O)oc1O)N 2.12156 1.860530 0.991250 5.4274 66.04 -0.2378 -0.0268 0.2110 1082.8619 0.089288 -489.968898 -489.960819 -489.959874 -490.002017 29.412 -1392.604996 -1399.089046 -1406.199351 -1303.117192 27854 gdb_27855 c1(nc(oc(=O)n1)O)N 2.09055 2.010820 1.024960 3.7372 60.93 -0.2663 -0.0349 0.2314 1039.3366 0.078712 -506.039208 -506.031732 -506.030788 -506.071294 27.590 -1288.120982 -1294.094240 -1300.612176 -1204.362336 27855 gdb_27856 c1c(nc([nH]c1=O)N)N 2.01720 1.882860 0.975080 4.7884 73.81 -0.2019 -0.0008 0.2010 1129.9093 0.115662 -450.220453 -450.212560 -450.211616 -450.252455 31.034 -1525.916145 -1534.294018 -1542.590942 -1422.252286 27856 gdb_27857 c1c(nc(oc1=O)N)N 2.08390 1.893540 0.992610 5.0096 70.47 -0.2114 -0.0123 0.1991 1100.5742 0.102243 -470.096614 -470.088575 -470.087631 -470.128877 30.657 -1460.476997 -1467.874700 -1475.578628 -1363.714481 27857 gdb_27858 NC1=NC(N)=NC(=N)O1 2.09917 1.994720 1.022960 5.6678 70.98 -0.2172 -0.0100 0.2073 1077.8975 0.102216 -466.256617 -466.248062 -466.247118 -466.290298 30.844 -1400.005209 -1407.078491 -1414.782419 -1303.772312 27858 gdb_27859 c1([nH]c(=O)nc(n1)N)N 2.03793 1.993620 1.008390 6.1023 68.58 -0.2342 -0.0065 0.2277 1084.7354 0.103864 -466.289300 -466.281293 -466.280349 -466.321667 30.176 -1420.514086 -1427.931242 -1435.635170 -1323.456642 27859 gdb_27860 c1(nc(oc(=O)n1)N)N 2.08692 2.012560 1.024530 6.1166 65.25 -0.2480 -0.0175 0.2305 1058.0592 0.090157 -486.166465 -486.158038 -486.157094 -486.199976 29.836 -1355.704957 -1361.970006 -1369.080938 -1266.102946 27860 gdb_27861 NC1=[NH+]C([O-])=CC(=N)N1 1.98866 1.889020 0.969210 8.0683 75.38 -0.1728 -0.0145 0.1583 1133.3651 0.114783 -450.177281 -450.169239 -450.168294 -450.209608 31.192 -1498.825327 -1507.109701 -1515.405997 -1395.365408 27861 gdb_27862 NC1=NC(O)=CC(=N)O1 2.10143 1.884260 0.993720 5.3596 71.38 -0.2036 -0.0155 0.1880 1098.6036 0.102333 -470.066210 -470.058480 -470.057535 -470.098272 29.793 -1441.398213 -1448.989817 -1456.693118 -1344.509569 27862 gdb_27863 NC1=NC(O)=NC(=N)N1 2.05106 1.992020 1.010980 3.7204 69.20 -0.2190 -0.0134 0.2056 1082.5366 0.104598 -466.263412 -466.255913 -466.254968 -466.295307 28.929 -1404.269133 -1412.005064 -1419.708365 -1306.915504 27863 gdb_27864 NC1=NC(O)=NC(=N)O1 2.12681 1.999540 1.030610 2.9572 65.59 -0.2345 -0.0256 0.2089 1052.7456 0.091293 -486.134370 -486.126760 -486.125816 -486.166731 28.105 -1335.565055 -1342.342780 -1349.453712 -1245.241410 27864 gdb_27865 c1([nH]c(=O)nc(n1)O)N 2.05370 1.994110 1.012060 5.4160 63.75 -0.2505 -0.0209 0.2296 1062.7333 0.092203 -486.166153 -486.158782 -486.157838 -486.197998 27.954 -1355.509174 -1362.436873 -1369.547805 -1264.861734 27865 gdb_27866 c1(nc(nc(=O)o1)O)N 2.10526 2.012700 1.028970 4.4869 60.53 -0.2651 -0.0360 0.2291 1035.8717 0.078904 -506.040938 -506.033498 -506.032554 -506.073059 27.306 -1289.206573 -1295.202421 -1301.720357 -1205.469889 27866 gdb_27867 OC1=CC(O)=NC(=N)N1 2.07924 1.851610 0.979420 4.0572 69.78 -0.2048 -0.0162 0.1886 1105.0668 0.103479 -470.070576 -470.063205 -470.062261 -470.102371 28.800 -1444.137917 -1451.954797 -1459.658725 -1347.081728 27867 gdb_27868 OC1=CC(=N)NC(O)=N1 2.02785 1.889670 0.978160 4.7585 70.03 -0.2030 -0.0103 0.1926 1107.0452 0.103521 -470.071201 -470.063887 -470.062942 -470.102866 28.747 -1444.530111 -1452.382758 -1460.086059 -1347.392345 27868 gdb_27869 OC1=NC(O)=NC(=N)N1 2.05531 2.004840 1.014880 2.1159 64.50 -0.2310 -0.0239 0.2071 1059.8776 0.092776 -486.143708 -486.136732 -486.135788 -486.175265 26.842 -1341.424734 -1348.600300 -1355.711232 -1250.596572 27869 gdb_27870 OC1=NC(O)=NC(=N)O1 2.09156 1.672020 0.932970 1.7396 64.20 -0.2687 -0.0484 0.2203 1126.1798 0.076031 -506.001352 -505.992922 -505.991978 -506.035466 29.632 -1264.366002 -1269.740616 -1276.258552 -1181.879944 27870 gdb_27871 OC1=NC(O)=NC(=O)O1 2.09379 1.691770 0.935720 1.2608 58.35 -0.2813 -0.0566 0.2247 1104.2231 0.065624 -525.910186 -525.902322 -525.901377 -525.943768 27.186 -1219.429455 -1224.270687 -1230.194999 -1143.347126 27871 gdb_27872 Cc1cc(cc(c1)C)C 1.74623 1.746200 0.887480 0.0001 95.45 -0.2278 0.0099 0.2378 1368.0127 0.181790 -350.046213 -350.036162 -350.035218 -350.084296 35.515 -2147.328895 -2159.687058 -2171.541958 -2008.856484 27872 gdb_27873 Cc1cc(nc(c1)C)C 1.89045 1.715090 0.914500 1.8010 91.18 -0.2382 -0.0132 0.2250 1321.0868 0.170208 -366.100676 -366.090884 -366.089940 -366.137374 34.518 -2032.900747 -2044.532254 -2055.794158 -1899.936610 27873 gdb_27874 Cc1cc(nc(n1)C)C 1.94708 1.768250 0.942830 1.8350 86.44 -0.2366 -0.0269 0.2097 1274.8130 0.158330 -382.157565 -382.147879 -382.146935 -382.194232 33.625 -1919.994935 -1930.803777 -1941.472685 -1793.388719 27874 gdb_27875 Cc1cc(nc(n1)N)C 2.01156 1.775850 0.954680 0.7634 84.05 -0.2186 -0.0195 0.1991 1232.9515 0.148270 -398.220695 -398.211547 -398.210603 -398.255470 33.286 -1811.005407 -1821.262669 -1831.338581 -1689.589318 27875 gdb_27876 Cc1cc(nc(n1)O)C 2.02125 1.779860 0.957620 2.6594 78.93 -0.2462 -0.0318 0.2144 1210.6645 0.136384 -418.098553 -418.089873 -418.088929 -418.132851 31.329 -1746.631141 -1756.293525 -1765.776441 -1631.653294 27876 gdb_27877 Cc1cc(cc(c1)N)C 1.78290 1.755360 0.895120 1.3199 92.82 -0.1941 0.0129 0.2070 1328.4403 0.171329 -366.096911 -366.087380 -366.086436 -366.132370 35.356 -2030.538175 -2042.333462 -2053.595366 -1896.796555 27877 gdb_27878 Cc1cc(cc(c1)N)N 1.80517 1.779540 0.902740 2.1725 89.91 -0.1836 0.0229 0.2065 1289.1841 0.160812 -382.147683 -382.138612 -382.137667 -382.181426 35.205 -1913.793891 -1924.988652 -1935.656932 -1785.352839 27878 gdb_27879 Cc1cc(cc(n1)O)N 1.95441 1.775590 0.936330 2.5823 80.76 -0.2192 0.0041 0.2233 1215.6003 0.137534 -418.095185 -418.086828 -418.085883 -418.127961 32.351 -1744.517691 -1754.382760 -1763.865048 -1628.584775 27879 gdb_27880 Cc1cc(nc(n1)C)N 1.96993 1.806810 0.953940 2.8885 83.91 -0.2287 -0.0093 0.2194 1232.7790 0.148198 -398.218419 -398.209313 -398.208369 -398.252825 33.354 -1809.577196 -1819.860814 -1829.936726 -1687.929557 27880 gdb_27881 Cc1cc(nc(n1)O)N 2.04224 1.822350 0.969150 3.0462 76.18 -0.2254 -0.0093 0.2161 1168.5738 0.126181 -434.160188 -434.152002 -434.151058 -434.192893 31.125 -1636.703487 -1645.786680 -1654.676600 -1527.103392 27881 gdb_27882 Cc1cc(cc(c1)O)C 1.78937 1.757550 0.896510 1.2579 87.79 -0.2124 0.0058 0.2182 1305.0720 0.158984 -385.975493 -385.966248 -385.965304 -386.010992 34.018 -1966.618226 -1977.704428 -1988.373336 -1839.639270 27882 gdb_27883 Cc1cc(cc(n1)C)O 1.90417 1.758310 0.924590 2.0070 83.50 -0.2413 -0.0017 0.2396 1257.2854 0.147442 -402.031693 -402.022677 -402.021732 -402.066608 32.884 -1853.280061 -1863.620781 -1873.696066 -1732.312013 27883 gdb_27884 Cc1cc(cc(c1)O)N 1.81304 1.781490 0.904370 1.2418 84.96 -0.1943 0.0168 0.2110 1265.5627 0.148421 -402.026769 -402.017971 -402.017027 -402.060504 33.906 -1850.190206 -1860.667724 -1870.743636 -1728.481698 27884 gdb_27885 Cc1cc(cc(n1)N)O 1.94698 1.774960 0.934500 1.2733 80.85 -0.2074 0.0049 0.2123 1216.8107 0.137198 -418.089407 -418.080949 -418.080005 -418.122367 32.608 -1740.891944 -1750.693634 -1760.176550 -1625.074490 27885 gdb_27886 Cc1cc(cc(c1)O)O 1.81221 1.789840 0.905550 1.9390 80.09 -0.2076 0.0104 0.2179 1242.6743 0.136005 -421.904211 -421.895664 -421.894720 -421.937794 32.632 -1785.554897 -1795.301366 -1804.784282 -1670.488571 27886 gdb_27887 Cc1cc(cc(n1)O)O 1.95773 1.780340 0.937810 0.8258 75.94 -0.2284 -0.0044 0.2241 1192.7883 0.125257 -437.972151 -437.964117 -437.963173 -438.004770 30.805 -1679.583687 -1688.762888 -1697.652808 -1570.289817 27887 gdb_27888 Cc1cc(nc(c1)O)C 1.94265 1.736210 0.927320 1.4010 83.66 -0.2246 -0.0121 0.2125 1256.2171 0.147925 -402.041132 -402.032263 -402.031318 -402.076045 32.482 -1859.203118 -1869.636083 -1879.711367 -1738.233815 27888 gdb_27889 Cc1cc(nc(n1)C)O 1.97779 1.812330 0.956880 0.6037 78.96 -0.2486 -0.0208 0.2278 1209.3932 0.136269 -418.099435 -418.090748 -418.089804 -418.133705 31.430 -1747.184604 -1756.842595 -1766.325511 -1632.189187 27889 gdb_27890 Cc1cc(nc(c1)O)N 1.98222 1.755380 0.937020 2.1440 81.04 -0.2001 0.0006 0.2007 1216.0338 0.137530 -418.098047 -418.089620 -418.088676 -418.131488 32.272 -1746.313621 -1756.134765 -1765.617681 -1630.798000 27890 gdb_27891 Cc1cc(nc(n1)N)O 2.04245 1.821020 0.968840 1.1711 76.31 -0.2197 -0.0092 0.2105 1167.9896 0.126134 -434.162373 -434.154175 -434.153231 -434.195194 31.142 -1638.074594 -1647.150257 -1656.040177 -1528.547291 27891 gdb_27892 Cc1cc(nc(c1)O)O 1.99233 1.760030 0.939950 0.0866 76.04 -0.2165 -0.0085 0.2080 1192.4037 0.125420 -437.979655 -437.971579 -437.970635 -438.012978 30.615 -1684.292514 -1693.445361 -1702.335281 -1575.440411 27892 gdb_27893 Cc1cc(nc(n1)O)O 2.05295 1.824210 0.971700 1.8986 71.33 -0.2438 -0.0216 0.2222 1146.1582 0.114171 -454.039148 -454.031393 -454.030449 -454.071664 29.233 -1573.020736 -1581.485832 -1589.782756 -1470.039606 27893 gdb_27894 Cc1nc(nc(n1)C)C 1.90990 1.909900 0.972090 0.0001 81.34 -0.2555 -0.0327 0.2228 1229.7061 0.146530 -398.216442 -398.206858 -398.205914 -398.252913 32.694 -1808.336611 -1818.320279 -1828.396191 -1687.984777 27894 gdb_27895 Cc1nc(nc(n1)N)C 1.97004 1.924580 0.985420 1.7327 78.78 -0.2447 -0.0192 0.2255 1186.5089 0.136253 -414.283546 -414.274228 -414.273284 -414.319162 32.547 -1701.840804 -1711.102209 -1720.585125 -1587.329824 27895 gdb_27896 Cc1nc(nc(n1)N)N 2.01196 1.956540 0.998490 1.5925 75.92 -0.2333 -0.0038 0.2295 1144.5374 0.126340 -430.349372 -430.340610 -430.339666 -430.383687 32.136 -1594.543040 -1603.264160 -1612.154080 -1485.593045 27896 gdb_27897 Cc1nc(cc(n1)O)N 1.99730 1.855490 0.968060 1.6825 76.20 -0.2288 -0.0026 0.2262 1167.8015 0.125905 -434.160089 -434.151784 -434.150840 -434.193533 31.258 -1636.641363 -1645.649883 -1654.539803 -1527.504998 27897 gdb_27898 Cc1nc(cc(n1)O)O 2.00328 1.863570 0.971230 0.8598 71.32 -0.2502 -0.0145 0.2357 1144.5087 0.113934 -454.040529 -454.032634 -454.031690 -454.074315 29.317 -1573.887326 -1582.264571 -1590.561495 -1471.703133 27898 gdb_27899 Cc1nc(nc(n1)O)C 1.98538 1.920320 0.988030 1.4672 73.83 -0.2634 -0.0376 0.2258 1165.2185 0.124588 -434.158992 -434.150339 -434.149395 -434.194385 30.286 -1635.952986 -1644.743132 -1653.633052 -1528.039636 27899 gdb_27900 Cc1nc(nc(n1)O)N 2.01338 1.969430 1.001750 1.4324 71.07 -0.2482 -0.0163 0.2319 1122.1737 0.114261 -450.226784 -450.218327 -450.217383 -450.260706 30.220 -1529.888905 -1537.912862 -1546.209786 -1427.429863 27900 gdb_27901 Cc1nc(nc(n1)O)O 2.04556 1.948880 1.004190 1.9068 66.33 -0.2716 -0.0332 0.2384 1101.6558 0.102631 -470.100388 -470.092699 -470.091755 -470.134034 27.950 -1462.845216 -1470.462547 -1478.166475 -1366.950545 27901 gdb_27902 c1c(cc(cc1N)N)N 1.81566 1.815600 0.910320 1.0027 86.70 -0.1817 0.0393 0.2210 1250.3542 0.150276 -398.198700 -398.190046 -398.189102 -398.231059 35.040 -1797.203346 -1807.770598 -1817.846510 -1674.271196 27902 gdb_27903 c1c(nc(nc1N)N)N 2.05452 1.854780 0.976510 1.6811 78.09 -0.1989 0.0233 0.2223 1151.0861 0.127956 -430.340723 -430.332615 -430.331671 -430.372679 32.545 -1589.115714 -1598.247225 -1607.137145 -1478.685425 27903 gdb_27904 c1c(nc(nc1N)O)N 2.06609 1.860350 0.979930 3.9368 73.15 -0.2142 0.0138 0.2281 1128.2623 0.115863 -450.219619 -450.211853 -450.210909 -450.251401 30.863 -1525.392803 -1533.850369 -1542.147293 -1421.590892 27904 gdb_27905 c1c(cc(cc1N)O)N 1.82319 1.818280 0.911990 1.6573 81.85 -0.1876 0.0338 0.2214 1226.7761 0.137876 -418.077591 -418.069211 -418.068266 -418.109773 33.798 -1733.477297 -1743.327934 -1752.810222 -1617.171642 27905 gdb_27906 c1c(cc(nc1N)N)O 1.98635 1.794740 0.944270 1.2308 77.96 -0.1913 0.0228 0.2141 1177.0018 0.126809 -434.146649 -434.138619 -434.137675 -434.178573 32.352 -1628.207642 -1637.388727 -1646.278647 -1518.117463 27906 gdb_27907 c1c(cc(cc1O)O)N 1.82849 1.822710 0.913550 1.3302 77.09 -0.1972 0.0287 0.2259 1203.4053 0.125425 -437.955904 -437.947778 -437.946834 -437.987929 32.582 -1669.388548 -1678.510019 -1687.399939 -1559.721938 27907 gdb_27908 c1c(cc(nc1N)O)O 1.99825 1.800200 0.947670 1.1263 73.10 -0.2039 0.0144 0.2182 1152.8623 0.114775 -454.029462 -454.021812 -454.020868 -454.061164 30.661 -1566.942684 -1575.473669 -1583.770593 -1463.450762 27908 gdb_27909 c1c(cc(nc1N)O)N 1.99428 1.794470 0.945950 2.3908 77.81 -0.1971 0.0209 0.2180 1176.0289 0.127141 -434.151939 -434.143992 -434.143048 -434.183804 32.078 -1631.527165 -1640.760332 -1649.650252 -1521.399963 27909 gdb_27910 c1c(nc(nc1O)N)N 2.06293 1.863410 0.980020 1.0733 73.28 -0.2092 0.0156 0.2247 1127.0229 0.115887 -450.222696 -450.214943 -450.213999 -450.254462 30.865 -1527.323648 -1535.789372 -1544.086296 -1423.511697 27910 gdb_27911 c1c(cc(nc1O)O)N 2.00483 1.800460 0.949170 1.5794 72.95 -0.2125 0.0133 0.2258 1152.0452 0.115012 -454.034137 -454.026535 -454.025591 -454.065804 30.502 -1569.876288 -1578.437394 -1586.734318 -1466.362404 27911 gdb_27912 c1c(nc(nc1O)O)N 2.07276 1.868940 0.983160 1.7260 68.41 -0.2260 0.0051 0.2311 1104.7507 0.103800 -470.100565 -470.093170 -470.092225 -470.132155 29.121 -1462.956285 -1470.758104 -1478.461405 -1365.771456 27912 gdb_27913 c1c(nc(nc1O)N)O 2.07118 1.870550 0.983260 2.4104 68.50 -0.2213 0.0057 0.2271 1103.6628 0.103828 -470.103398 -470.096027 -470.095083 -470.134963 29.084 -1464.734018 -1472.550897 -1480.254825 -1367.533501 27913 gdb_27914 c1(nc(nc(n1)O)N)N 2.04001 2.018190 1.014960 2.4634 68.05 -0.2395 0.0134 0.2528 1080.8096 0.104449 -466.292091 -466.284315 -466.283371 -466.324027 29.803 -1422.265464 -1429.827575 -1437.531503 -1324.937563 27914 gdb_27915 c1(nc(nc(n1)O)O)N 2.05458 2.018630 1.018220 0.0062 63.38 -0.2525 0.0010 0.2536 1058.8594 0.092156 -486.168793 -486.161164 -486.160220 -486.201791 27.933 -1357.165798 -1363.931600 -1371.042532 -1267.241875 27915 gdb_27916 c1c(cc(cc1O)O)O 1.83118 1.831000 0.915540 0.0006 72.20 -0.2134 0.0233 0.2368 1179.7949 0.113197 -457.834875 -457.827097 -457.826152 -457.866682 31.080 -1605.712700 -1614.163991 -1622.460288 -1502.646857 27916 gdb_27917 c1c(cc(nc1O)O)O 2.00901 1.805300 0.950860 1.2863 68.21 -0.2210 0.0049 0.2259 1129.2880 0.102718 -473.910620 -473.903344 -473.902400 -473.942117 28.950 -1504.639198 -1512.516318 -1520.220246 -1407.756201 27917 gdb_27918 c1c(nc(nc1O)O)O 2.07992 1.876970 0.986620 1.4057 63.65 -0.2432 -0.0069 0.2363 1081.5795 0.091933 -489.980467 -489.973556 -489.972612 -490.011775 27.083 -1399.864647 -1407.081628 -1414.192560 -1309.240425 27918 gdb_27919 c1(nc(nc(n1)O)O)O 2.06485 2.021950 1.021590 2.7396 58.66 -0.2825 -0.0167 0.2658 1037.6031 0.080861 -506.042677 -506.036022 -506.035078 -506.073878 25.508 -1290.297811 -1296.786254 -1303.304190 -1205.983819 27919 gdb_27920 Cc1c(cc([nH]1)N)C=O 2.43390 1.327900 0.866140 5.4453 81.70 -0.1969 -0.0199 0.1770 1290.7876 0.136302 -418.064970 -418.055846 -418.054901 -418.099037 32.984 -1725.557506 -1734.941276 -1744.423564 -1610.434705 27920 gdb_27921 Cc1c(cc(o1)N)C=O 2.53284 1.333430 0.879260 4.0739 77.75 -0.1986 -0.0353 0.1633 1259.6447 0.123664 -437.936546 -437.927745 -437.926801 -437.970078 31.868 -1657.241229 -1665.939131 -1674.829051 -1548.520275 27921 gdb_27922 Cc1c(cc([nH]1)O)C=O 2.45175 1.332760 0.868080 4.7004 77.06 -0.1993 -0.0229 0.1764 1262.8638 0.123798 -437.943559 -437.934717 -437.933773 -437.977198 32.123 -1661.641949 -1670.314124 -1679.204044 -1552.988139 27922 gdb_27923 Cc1c(nc(o1)N)C=O 2.47841 1.413850 0.906070 5.3926 73.21 -0.2210 -0.0415 0.1796 1216.3997 0.112348 -454.000802 -453.992318 -453.991374 -454.033969 30.657 -1548.958276 -1556.965918 -1565.262842 -1446.385655 27923 gdb_27924 Cc1c(nc([nH]1)O)C=O 2.40205 1.417560 0.896450 5.9843 72.71 -0.2211 -0.0317 0.1894 1218.3228 0.112761 -454.008429 -454.000038 -453.999094 -454.041576 30.450 -1553.744287 -1561.810288 -1570.107212 -1451.159116 27924 gdb_27925 Cc1c(nc(o1)O)C=O 2.47851 1.422080 0.908730 3.6532 68.26 -0.2394 -0.0495 0.1898 1191.7485 0.100270 -473.877686 -473.869579 -473.868635 -473.910627 29.032 -1483.972816 -1491.328477 -1499.032405 -1387.995942 27925 gdb_27926 Cc1cc(c([nH]1)C)C=O 2.40881 1.317930 0.861000 5.8050 85.37 -0.2107 -0.0210 0.1897 1328.3574 0.147110 -402.020120 -402.010804 -402.009860 -402.054664 33.273 -1846.017899 -1856.170367 -1866.246279 -1724.817046 27926 gdb_27927 Cc1cc(c(o1)C)C=O 2.49940 1.319290 0.872870 3.5303 80.77 -0.2256 -0.0383 0.1874 1299.3372 0.134454 -421.890159 -421.881158 -421.880214 -421.924131 32.025 -1776.737140 -1786.198721 -1795.681637 -1661.914916 27927 gdb_27928 Cc1cc(c([nH]1)N)C=O 2.49115 1.313030 0.865970 6.0199 82.57 -0.1933 -0.0138 0.1794 1297.2529 0.136271 -418.066920 -418.057899 -418.056955 -418.100483 33.116 -1726.781149 -1736.229552 -1745.712468 -1611.342083 27928 gdb_27929 Cc1cc(c(o1)N)C=O 2.59603 1.313980 0.877780 4.5802 78.63 -0.2009 -0.0230 0.1780 1268.6089 0.123669 -437.940731 -437.932002 -437.931058 -437.974047 31.940 -1659.867354 -1668.610437 -1677.500357 -1551.010858 27929 gdb_27930 Cc1cc(c([nH]1)O)C=O 3.94568 1.170880 0.908040 4.0188 77.43 -0.1987 -0.0265 0.1721 1233.4302 0.124733 -437.960014 -437.951894 -437.950949 -437.992526 30.438 -1671.967610 -1681.092846 -1689.982138 -1562.606597 27930 gdb_27931 Cc1c(nc([nH]1)C)C=O 2.36244 1.393640 0.886240 7.2201 80.90 -0.2293 -0.0283 0.2010 1284.7803 0.135469 -418.077363 -418.068265 -418.067321 -418.111588 32.134 -1733.334225 -1742.734310 -1752.217226 -1618.310570 27931 gdb_27932 Cc1c(nc(o1)C)C=O 2.44374 1.393950 0.897550 5.0294 76.35 -0.2472 -0.0454 0.2018 1257.4231 0.122826 -437.949009 -437.940160 -437.939216 -437.982937 30.944 -1665.061874 -1673.729655 -1682.619575 -1556.589413 27932 gdb_27933 Cc1[nH]c(c(n1)C=O)N 2.44343 1.387150 0.891190 7.5981 78.42 -0.2096 -0.0200 0.1896 1253.7238 0.124569 -434.124031 -434.115210 -434.114266 -434.157527 31.968 -1614.014644 -1622.699368 -1631.589288 -1504.910909 27933 gdb_27934 Cc1nc(c(o1)N)C=O 2.53945 1.385990 0.902270 6.1859 74.53 -0.2184 -0.0288 0.1896 1226.8882 0.111927 -453.999131 -453.990545 -453.989601 -454.032416 30.910 -1547.909708 -1555.853345 -1564.150269 -1445.411133 27934 gdb_27935 c1c(c([nH]c1O)N)C=O 2.53555 1.326800 0.872830 4.8194 73.97 -0.1855 -0.0163 0.1692 1232.3390 0.112899 -453.989548 -453.980923 -453.979979 -454.022564 31.968 -1541.896290 -1549.815453 -1558.112377 -1439.228915 27935 gdb_27936 C(=O)c1c([nH]c(n1)O)N 2.48436 1.410110 0.901250 6.3396 69.93 -0.2048 -0.0235 0.1813 1187.7647 0.101859 -470.054555 -470.046393 -470.045449 -470.087177 30.260 -1434.084596 -1441.405116 -1449.109044 -1337.547356 27936 gdb_27937 C(=O)c1c(oc(n1)O)N 2.57872 1.412250 0.913250 4.8770 65.99 -0.2140 -0.0331 0.1809 1161.6741 0.089274 -489.926350 -489.918424 -489.917480 -489.958852 29.046 -1365.905743 -1372.485802 -1379.596734 -1276.030766 27937 gdb_27938 c1c(c([nH]c1N)N)C=O 2.51541 1.321950 0.870810 5.3636 78.56 -0.1854 -0.0128 0.1726 1260.4961 0.125429 -434.111431 -434.102545 -434.101601 -434.144793 32.803 -1606.108030 -1614.751967 -1623.641887 -1496.920209 27938 gdb_27939 c1c(c(oc1N)N)C=O 2.60873 1.321690 0.882010 5.5955 74.48 -0.2027 -0.0224 0.1803 1234.8552 0.112487 -453.985324 -453.976646 -453.975702 -454.018681 31.773 -1539.245692 -1547.131597 -1555.428521 -1436.792297 27939 gdb_27940 c1c(c([nH]c1N)O)C=O 2.56731 1.314360 0.871970 4.4516 74.00 -0.1929 -0.0174 0.1754 1240.1244 0.112984 -453.989843 -453.981285 -453.980341 -454.022897 31.628 -1542.081405 -1550.042611 -1558.339535 -1439.437875 27940 gdb_27941 C(=O)c1c(oc(n1)N)N 2.57629 1.404160 0.910680 6.1144 70.97 -0.2021 -0.0267 0.1754 1186.5668 0.101499 -470.049131 -470.040883 -470.039939 -470.081844 30.433 -1430.680987 -1437.947541 -1445.651469 -1334.200851 27941 gdb_27942 C(=O)c1c([nH]c(n1)N)O 2.51672 1.395970 0.899530 6.2415 70.40 -0.2055 -0.0228 0.1827 1194.1576 0.101620 -470.050950 -470.042757 -470.041812 -470.083588 30.336 -1431.822426 -1439.123493 -1446.826794 -1335.295226 27942 gdb_27943 c1c(c([nH]c1O)O)C=O 2.58790 1.319250 0.873810 3.8410 69.29 -0.1932 -0.0196 0.1735 1212.1934 0.100392 -473.867654 -473.859314 -473.858370 -473.900429 30.862 -1477.677646 -1484.887097 -1492.591025 -1381.596605 27943 gdb_27944 Cc1cccc(c1)C=O 3.58900 1.124950 0.861050 3.6240 86.59 -0.2516 -0.0598 0.1918 1303.8478 0.136841 -384.781389 -384.773197 -384.772253 -384.815299 29.978 -1845.158839 -1855.128702 -1864.611618 -1730.553733 27944 gdb_27945 Cc1cc(ccn1)C=O 3.82543 1.123190 0.872940 2.0932 81.50 -0.2612 -0.0794 0.1818 1272.0297 0.124980 -400.828332 -400.820276 -400.819331 -400.861789 29.052 -1726.011823 -1735.177847 -1744.067139 -1617.499829 27945 gdb_27946 Cc1cc(cnc1)C=O 3.69781 1.136780 0.874190 4.2514 81.75 -0.2525 -0.0704 0.1820 1272.5923 0.125134 -400.826734 -400.818651 -400.817707 -400.860298 29.008 -1725.009063 -1734.158145 -1743.048065 -1616.564213 27946 gdb_27947 Cc1ccnc(c1)C=O 3.73421 1.138460 0.877210 5.4303 81.88 -0.2498 -0.0680 0.1819 1271.1227 0.124868 -400.823269 -400.815160 -400.814216 -400.857011 29.065 -1722.834745 -1731.967511 -1740.857431 -1614.501591 27947 gdb_27948 Cc1cc(ncn1)C=O 3.16159 1.285390 0.919030 1.7970 76.15 -0.2606 -0.0893 0.1713 1203.6532 0.113276 -416.880391 -416.872452 -416.871507 -416.913817 28.103 -1610.075142 -1618.425405 -1626.721701 -1507.921070 27948 gdb_27949 Cc1cccc(n1)C=O 3.50655 1.198660 0.898250 3.7160 81.77 -0.2521 -0.0688 0.1832 1245.8226 0.125002 -400.831511 -400.823462 -400.822518 -400.865118 29.083 -1728.006674 -1737.177090 -1746.067010 -1619.588806 27949 gdb_27950 Cc1nccc(n1)C=O 3.03608 1.341450 0.935740 3.1967 76.65 -0.2555 -0.0890 0.1664 1187.4405 0.112809 -416.874593 -416.866580 -416.865636 -416.908157 28.275 -1606.436845 -1614.740672 -1623.037596 -1504.369369 27950 gdb_27951 Cc1cncc(n1)C=O 3.61401 1.207360 0.910110 3.3627 77.65 -0.2515 -0.0841 0.1674 1217.3479 0.113036 -416.873660 -416.865699 -416.864755 -416.907039 28.230 -1605.851379 -1614.187836 -1622.484760 -1503.667814 27951 gdb_27952 Cc1ccnc(n1)C=O 2.94375 1.375070 0.942700 4.6413 76.50 -0.2563 -0.0777 0.1786 1183.0620 0.112955 -416.876132 -416.868114 -416.867170 -416.909921 28.224 -1607.402582 -1615.703271 -1624.000195 -1505.476295 27952 gdb_27953 Cc1ncnc(n1)C=O 3.89934 1.209630 0.928510 3.2054 70.97 -0.2685 -0.0977 0.1708 1183.0623 0.101075 -432.928594 -432.920598 -432.919654 -432.962890 27.337 -1491.718787 -1499.144101 -1506.848029 -1396.488022 27953 gdb_27954 c1cc(cc(c1)N)C=O 3.65159 1.136620 0.867470 4.6162 84.18 -0.2154 -0.0547 0.1606 1263.2300 0.126199 -400.832271 -400.824524 -400.823580 -400.864423 29.888 -1728.483581 -1737.843505 -1746.733425 -1619.152688 27954 gdb_27955 c1cnc(cc1C=O)N 3.90398 1.137810 0.881550 3.4546 79.32 -0.2258 -0.0717 0.1541 1229.0700 0.114572 -416.886375 -416.878787 -416.877843 -416.918484 28.835 -1613.830156 -1622.400674 -1630.697598 -1510.849654 27955 gdb_27956 c1c(cncc1N)C=O 3.77358 1.147240 0.880420 5.3448 79.72 -0.2279 -0.0663 0.1616 1232.5576 0.114429 -416.877124 -416.869461 -416.868517 -416.909294 28.920 -1608.025070 -1616.548525 -1624.845449 -1505.082847 27956 gdb_27957 c1cnc(cc1N)C=O 3.81473 1.150350 0.884290 6.7266 79.48 -0.2395 -0.0607 0.1788 1229.6520 0.114329 -416.877607 -416.869949 -416.869004 -416.909823 28.997 -1608.328157 -1616.854750 -1625.151046 -1505.414799 27957 gdb_27958 c1c(ncnc1N)C=O 4.08916 1.153720 0.900070 5.8810 74.39 -0.2511 -0.0766 0.1745 1194.5361 0.102602 -432.936109 -432.928476 -432.927532 -432.968439 28.103 -1496.434517 -1504.087617 -1511.791545 -1399.970069 27958 gdb_27959 c1cc(nc(c1)N)C=O 2.93832 1.366670 0.933360 4.7621 80.14 -0.2270 -0.0638 0.1632 1177.4788 0.114399 -416.883994 -416.876396 -416.875451 -416.916155 28.912 -1612.336057 -1620.900300 -1629.196597 -1509.388186 27959 gdb_27960 c1cnc(nc1C=O)N 3.14405 1.354420 0.946840 2.7765 74.57 -0.2391 -0.0807 0.1584 1146.1108 0.102549 -432.939234 -432.931600 -432.930656 -432.971597 28.112 -1498.395483 -1506.047955 -1513.751883 -1401.951742 27960 gdb_27961 c1c(nc(cn1)N)C=O 3.02064 1.370450 0.943200 3.5435 76.19 -0.2394 -0.0789 0.1605 1150.5864 0.102417 -432.926930 -432.919378 -432.918434 -432.959136 28.100 -1490.674612 -1498.378540 -1506.082468 -1394.132353 27961 gdb_27962 c1cnc(nc1N)C=O 3.74683 1.225940 0.923980 6.4282 74.29 -0.2495 -0.0694 0.1801 1172.3998 0.102599 -432.937431 -432.929827 -432.928882 -432.969706 28.118 -1497.264084 -1504.935382 -1512.638682 -1400.765123 27962 gdb_27963 c1nc(nc(n1)N)C=O 4.01921 1.226830 0.939920 5.0605 68.60 -0.2613 -0.0862 0.1751 1138.8047 0.090879 -448.996833 -448.989120 -448.988175 -449.029554 27.176 -1385.935203 -1392.648921 -1399.759226 -1296.093484 27963 gdb_27964 c1cc(cc(c1)O)C=O 3.67956 1.137150 0.868690 4.0824 79.04 -0.2359 -0.0606 0.1753 1239.1637 0.113808 -420.709916 -420.702462 -420.701518 -420.741892 28.529 -1663.975655 -1672.630887 -1680.927811 -1561.271885 27964 gdb_27965 c1cnc(cc1C=O)O 3.95395 1.138400 0.883910 1.8272 74.00 -0.2497 -0.0799 0.1698 1204.5040 0.102602 -436.767901 -436.760718 -436.759774 -436.799781 27.028 -1551.757593 -1559.693700 -1567.397628 -1455.370956 27965 gdb_27966 c1c(cncc1O)C=O 3.81024 1.144620 0.880200 4.3462 74.68 -0.2501 -0.0741 0.1759 1209.2710 0.102037 -436.753244 -436.745872 -436.744928 -436.785245 27.541 -1542.560194 -1550.377701 -1558.081629 -1446.249485 27966 gdb_27967 c1cnc(cc1O)C=O 3.05500 1.308340 0.916040 4.7875 74.04 -0.2547 -0.0695 0.1852 1172.7255 0.102338 -436.759960 -436.752708 -436.751764 -436.791846 27.325 -1546.774544 -1554.667353 -1562.371281 -1450.391672 27967 gdb_27968 c1c(ncnc1O)C=O 3.29747 1.297460 0.931100 2.4177 68.67 -0.2678 -0.0889 0.1789 1140.2614 0.091071 -452.821190 -452.814156 -452.813212 -452.853027 25.920 -1436.592749 -1443.733174 -1450.844106 -1346.556503 27968 gdb_27969 c1cc(nc(c1)O)C=O 3.62800 1.210270 0.907520 2.5192 74.59 -0.2495 -0.0737 0.1759 1181.3222 0.102622 -436.770724 -436.763561 -436.762617 -436.802530 27.067 -1553.529051 -1561.477708 -1569.181636 -1457.095978 27969 gdb_27970 c1cnc(nc1C=O)O 3.85108 1.213070 0.922490 0.5293 68.82 -0.2671 -0.0935 0.1737 1149.0239 0.090989 -452.820321 -452.813284 -452.812340 -452.852160 25.931 -1436.047444 -1443.185986 -1450.296918 -1346.012453 27970 gdb_27971 c1c(nc(cn1)O)C=O 3.73061 1.220880 0.919850 2.8299 70.70 -0.2586 -0.0887 0.1699 1152.9151 0.090529 -452.811017 -452.803910 -452.802966 -452.842863 26.248 -1430.209100 -1437.303717 -1444.414649 -1340.178501 27971 gdb_27972 c1cnc(nc1O)C=O 3.06452 1.389830 0.956180 3.3178 69.27 -0.2614 -0.0825 0.1789 1119.1610 0.090853 -452.817970 -452.810902 -452.809957 -452.849905 25.995 -1434.572170 -1441.691260 -1448.801564 -1344.597420 27972 gdb_27973 c1nc(nc(n1)O)C=O 4.09493 1.221420 0.940800 3.4421 63.61 -0.2722 -0.1001 0.1721 1118.7200 0.079226 -468.870199 -468.863224 -468.862280 -468.902210 24.909 -1318.742166 -1325.030434 -1331.548370 -1235.192481 27973 gdb_27974 CC1=CN(C=O)C(=N)N1 3.61768 1.214820 0.914610 6.7039 77.11 -0.1934 -0.0101 0.1833 1226.7413 0.123927 -434.115329 -434.106471 -434.105527 -434.149167 31.730 -1608.554061 -1617.215567 -1626.105487 -1499.664934 27974 gdb_27975 CC1=CN(C=O)C(=N)O1 3.71241 1.229650 0.929040 5.8335 73.07 -0.2164 -0.0212 0.1952 1197.9538 0.112029 -453.991683 -453.983480 -453.982535 -454.024651 29.792 -1543.236021 -1551.419994 -1559.716290 -1440.538526 27975 gdb_27976 Cc1cn(c(=O)[nH]1)C=O 3.66545 1.220360 0.920800 6.7214 71.58 -0.2145 -0.0221 0.1924 1204.6747 0.112478 -454.026676 -454.018299 -454.017355 -454.059756 30.212 -1565.194444 -1573.269229 -1581.566153 -1462.567229 27976 gdb_27977 Cc1cn(c(=O)o1)C=O 3.79563 1.233440 0.936340 6.4269 67.63 -0.2371 -0.0353 0.2018 1175.8914 0.100067 -473.898820 -473.890784 -473.889840 -473.931680 28.668 -1497.234591 -1504.634805 -1512.338733 -1401.206889 27977 gdb_27978 NC1=CN(C=O)C(=N)N1 2.70063 1.404890 0.926800 5.9461 73.80 -0.1896 -0.0107 0.1789 1179.9872 0.114218 -450.170788 -450.162619 -450.161674 -450.203386 30.802 -1494.750911 -1502.955591 -1511.251888 -1391.461047 27978 gdb_27979 NC1=CN(C=O)C(=N)O1 3.77321 1.242690 0.935960 6.7240 69.60 -0.2002 -0.0140 0.1862 1158.0114 0.101026 -470.037305 -470.029200 -470.028256 -470.070070 29.781 -1423.260065 -1430.616354 -1438.320281 -1326.812560 27979 gdb_27980 c1c([nH]c(=O)n1C=O)N 3.72272 1.230240 0.926690 7.4281 68.15 -0.2027 -0.0167 0.1859 1165.9292 0.101651 -470.070833 -470.062658 -470.061713 -470.103561 29.979 -1444.299187 -1451.611550 -1459.314850 -1347.828464 27980 gdb_27981 c1c(oc(=O)n1C=O)N 3.86345 1.246700 0.943550 7.1308 64.33 -0.2142 -0.0292 0.1851 1135.7204 0.089036 -489.944946 -489.936998 -489.936054 -489.977587 28.719 -1377.574900 -1384.141154 -1391.252086 -1287.787147 27981 gdb_27982 OC1=CN(C=O)C(=N)N1 2.70617 1.404410 0.927110 5.6157 68.96 -0.2010 -0.0174 0.1836 1157.2986 0.101208 -470.043957 -470.035876 -470.034931 -470.076576 29.955 -1427.434255 -1434.805604 -1442.508904 -1330.895133 27982 gdb_27983 OC1=CN(C=O)C(=N)O1 3.79210 1.243730 0.936560 5.0545 64.49 -0.2107 -0.0203 0.1905 1133.3203 0.088156 -489.913604 -489.905499 -489.904555 -489.946686 28.887 -1357.907513 -1364.375248 -1371.486180 -1268.396492 27983 gdb_27984 c1c([nH]c(=O)n1C=O)O 3.73051 1.229070 0.926450 6.0792 63.38 -0.2158 -0.0234 0.1925 1142.3924 0.088592 -489.944406 -489.936293 -489.935349 -489.977196 29.169 -1377.236045 -1383.698761 -1390.809693 -1287.541791 27984 gdb_27985 c1c(oc(=O)n1C=O)O 3.87973 1.247630 0.944050 5.1521 59.28 -0.2278 -0.0365 0.1913 1111.3781 0.076340 -509.821133 -509.813298 -509.812354 -509.853823 27.687 -1312.152067 -1317.900677 -1324.418613 -1229.132626 27985 gdb_27986 Cc1cc(cn1C=O)N 2.46910 1.397050 0.898180 3.3880 81.88 -0.1927 -0.0249 0.1678 1252.6991 0.136709 -418.066743 -418.058099 -418.057155 -418.099757 32.459 -1726.670080 -1736.355054 -1745.837970 -1610.886512 27986 gdb_27987 Cc1cc(cn1C=O)O 2.47925 1.397460 0.898720 4.3817 76.70 -0.2053 -0.0314 0.1739 1228.2959 0.124033 -437.942580 -437.934080 -437.933136 -437.975547 31.480 -1661.027618 -1669.914401 -1678.804321 -1551.952121 27987 gdb_27988 Cc1cc(n(c1)C=O)C 2.43160 1.386060 0.892610 2.8695 84.25 -0.2154 -0.0314 0.1840 1292.1669 0.147439 -402.020936 -402.012043 -402.011099 -402.054450 32.607 -1846.529946 -1856.947851 -1867.023763 -1724.682759 27988 gdb_27989 Cc1cn(c(n1)C)C=O 2.54450 1.391410 0.909690 1.3486 79.33 -0.2313 -0.0454 0.1860 1256.2601 0.135712 -418.082848 -418.074045 -418.073101 -418.116436 31.601 -1736.776112 -1746.361312 -1755.844228 -1621.352734 27989 gdb_27990 Cc1cc(n(c1)C=O)N 2.50260 1.386630 0.900130 3.8339 80.47 -0.2011 -0.0253 0.1758 1259.4577 0.136465 -418.066338 -418.057533 -418.056589 -418.099712 32.412 -1726.415938 -1735.999883 -1745.482799 -1610.858274 27990 gdb_27991 Cc1cn(c(n1)N)C=O 2.62612 1.394880 0.918200 2.3166 75.92 -0.2136 -0.0378 0.1759 1222.7125 0.125104 -434.133381 -434.124843 -434.123899 -434.166515 31.238 -1619.881853 -1628.744163 -1637.634083 -1510.550960 27991 gdb_27992 Cc1cc(n(c1)C=O)O 3.82206 1.201220 0.919170 2.7631 76.38 -0.2011 -0.0390 0.1620 1221.6852 0.124363 -437.951645 -437.943487 -437.942543 -437.984269 30.639 -1666.715987 -1675.817378 -1684.707298 -1557.425255 27992 gdb_27993 Cc1cn(c(n1)O)C=O 3.97658 1.231700 0.945910 3.8229 71.46 -0.2234 -0.0521 0.1712 1179.1041 0.113058 -454.016332 -454.008444 -454.007500 -454.048724 29.226 -1558.703491 -1567.085128 -1575.382052 -1455.644550 27993 gdb_27994 Cc1nc(cn1C=O)N 2.59601 1.403330 0.916970 1.9056 77.25 -0.1997 -0.0393 0.1604 1215.6571 0.125083 -434.132008 -434.123489 -434.122545 -434.165047 31.413 -1619.020283 -1627.894515 -1636.784435 -1509.629777 27994 gdb_27995 Cc1nc(cn1C=O)O 2.61041 1.405120 0.918680 2.9476 72.02 -0.2165 -0.0472 0.1693 1190.7353 0.112810 -454.010993 -454.002804 -454.001859 -454.043799 30.019 -1555.353220 -1563.545978 -1571.842274 -1452.554068 27995 gdb_27996 c1c(cn(c1N)C=O)O 2.55212 1.398760 0.906400 5.3257 72.92 -0.1941 -0.0248 0.1693 1195.6746 0.113015 -453.987939 -453.979493 -453.978548 -454.020813 31.358 -1540.886628 -1548.918115 -1557.214412 -1438.130146 27996 gdb_27997 c1c(cn(c1N)C=O)N 2.54049 1.398490 0.905810 4.4730 78.06 -0.1843 -0.0186 0.1657 1220.0961 0.125722 -434.112072 -434.103511 -434.102567 -434.144954 32.294 -1606.510264 -1615.358141 -1624.248061 -1497.021238 27997 gdb_27998 c1c(nc(n1C=O)N)N 2.68128 1.406780 0.925450 3.1278 73.80 -0.1892 -0.0303 0.1589 1182.4368 0.114425 -450.182582 -450.174297 -450.173353 -450.215221 31.128 -1502.151752 -1510.283641 -1518.580565 -1398.887616 27998 gdb_27999 c1c(cn(c1O)C=O)N 2.59692 1.396730 0.909290 4.4706 73.66 -0.1864 -0.0175 0.1689 1196.7364 0.113069 -453.990407 -453.981994 -453.981050 -454.023184 31.502 -1542.435320 -1550.487515 -1558.784439 -1439.617970 27999 gdb_28000 c1c(nc(n1C=O)O)N 4.07225 1.246920 0.955440 4.0020 69.51 -0.1985 -0.0442 0.1544 1135.5118 0.102298 -470.066670 -470.059018 -470.058074 -470.098588 29.102 -1441.686867 -1449.327417 -1457.031345 -1344.707861 28000 gdb_28001 c1c(nc(n1C=O)N)O 2.69656 1.408710 0.927230 3.9191 68.54 -0.2029 -0.0380 0.1649 1157.5610 0.102098 -470.061490 -470.053499 -470.052554 -470.093943 29.791 -1438.436371 -1445.864195 -1453.567495 -1341.793082 28001 gdb_28002 c1c(cn(c1O)C=O)O 2.60848 1.397070 0.909800 5.4388 68.55 -0.1964 -0.0237 0.1727 1172.4820 0.100309 -473.865983 -473.857660 -473.856716 -473.898787 30.599 -1476.629078 -1483.849197 -1491.553125 -1380.566236 28002 gdb_28003 c1c(nc(n1C=O)O)O 4.08974 1.249000 0.956800 2.2224 63.93 -0.2135 -0.0528 0.1607 1109.9880 0.090085 -489.945660 -489.938344 -489.937400 -489.977370 27.625 -1378.022942 -1384.985782 -1392.096714 -1287.650978 28003 gdb_28004 Cc1cn(cc1C)C=O 3.42792 1.108150 0.846190 2.9112 84.65 -0.2210 -0.0288 0.1922 1345.7969 0.147173 -402.021316 -402.012326 -402.011382 -402.055008 32.771 -1846.768400 -1857.125436 -1867.201348 -1725.032909 28004 gdb_28005 Cc1cn(cc1N)C=O 3.56009 1.110870 0.852050 3.5327 82.68 -0.1976 -0.0217 0.1759 1310.6638 0.136435 -418.067566 -418.058796 -418.057851 -418.100831 32.608 -1727.186520 -1736.792427 -1746.274716 -1611.560456 28005 gdb_28006 Cc1cn(cc1O)C=O 3.58818 1.111990 0.853420 4.3920 77.71 -0.2112 -0.0280 0.1832 1288.9485 0.123660 -437.943525 -437.934826 -437.933882 -437.976911 31.673 -1661.620614 -1670.382522 -1679.272442 -1552.808044 28006 gdb_28007 c1c(c(cn1C=O)N)N 3.70134 1.113320 0.858330 3.8614 79.80 -0.1999 -0.0160 0.1840 1273.8890 0.125960 -434.113529 -434.105047 -434.104102 -434.146383 32.090 -1607.424544 -1616.321994 -1625.211287 -1497.917949 28007 gdb_28008 c1c(c(cn1C=O)O)N 3.72306 1.117090 0.860090 3.0477 75.16 -0.1984 -0.0197 0.1787 1250.7915 0.113089 -453.989756 -453.981364 -453.980420 -454.022492 31.506 -1542.026811 -1550.092185 -1558.389109 -1439.183734 28008 gdb_28009 c1c(c(cn1C=O)O)O 3.76587 1.118230 0.862210 2.3174 69.98 -0.2145 -0.0261 0.1884 1226.7988 0.100621 -473.866783 -473.858613 -473.857669 -473.899402 30.325 -1477.131086 -1484.447213 -1492.151141 -1380.952154 28009 gdb_28010 Cc1ccn(c1)C2CC2 5.20249 0.936770 0.852260 1.8261 88.19 -0.1960 0.0471 0.2431 1419.8167 0.171663 -366.033518 -366.024780 -366.023836 -366.068140 32.983 -1990.758497 -2003.051399 -2014.313303 -1856.491652 28010 gdb_28011 Cc1cn(cn1)C2CC2 4.81619 0.999210 0.872770 3.6358 82.61 -0.2115 0.0331 0.2446 1362.6969 0.160701 -382.098844 -382.090403 -382.089459 -382.132545 31.440 -1883.146979 -1894.737070 -1905.405978 -1754.679571 28011 gdb_28012 c1cn(cc1N)C2CC2 4.63650 1.002150 0.862750 1.8357 83.86 -0.1722 0.0483 0.2206 1354.4179 0.161028 -382.079854 -382.071368 -382.070423 -382.113224 32.720 -1871.230583 -1882.792436 -1893.460717 -1742.555470 28012 gdb_28013 c1c(ncn1C2CC2)N 4.98389 1.001750 0.876070 3.1831 79.33 -0.1816 0.0346 0.2162 1323.8106 0.150019 -398.146268 -398.138080 -398.137136 -398.179382 31.249 -1764.301794 -1775.161465 -1785.237377 -1641.843413 28013 gdb_28014 c1cn(cc1O)C2CC2 4.66983 1.003320 0.864210 1.7441 79.26 -0.1840 0.0434 0.2274 1326.8761 0.148464 -401.957811 -401.949532 -401.948587 -401.991004 31.763 -1806.918441 -1817.721636 -1827.796920 -1684.869823 28014 gdb_28015 c1c(ncn1C2CC2)O 5.04299 1.002390 0.877580 3.1811 74.75 -0.1964 0.0281 0.2245 1296.0859 0.137788 -418.027289 -418.019466 -418.018522 -418.060086 29.941 -1701.912340 -1712.112498 -1721.595414 -1585.992602 28015 gdb_28016 Cc1cc(c[nH]1)CC#C 3.77197 0.934280 0.800800 2.5492 85.55 -0.1973 0.0434 0.2407 1445.7749 0.146981 -364.822563 -364.813324 -364.812380 -364.857471 34.025 -1858.724956 -1868.926370 -1879.002282 -1738.008540 28016 gdb_28017 Cc1cc(co1)CC#C 3.92700 0.935050 0.805390 0.5971 81.18 -0.2144 0.0203 0.2346 1421.8265 0.134573 -384.692660 -384.683765 -384.682821 -384.727078 32.515 -1789.480593 -1799.009317 -1808.492233 -1675.194261 28017 gdb_28018 Cc1cc(c[nH]1)CC#N 3.88634 0.920660 0.805120 5.5902 80.62 -0.2110 0.0282 0.2392 1418.8872 0.136882 -380.932503 -380.923684 -380.922739 -380.967148 31.796 -1779.109124 -1788.684912 -1798.167200 -1664.605047 28018 gdb_28019 Cc1cc(co1)CC#N 4.02491 0.926240 0.806910 3.7409 76.32 -0.2284 0.0054 0.2338 1395.1373 0.124384 -400.801155 -400.792653 -400.791709 -400.835375 30.366 -1708.958011 -1717.844166 -1726.734086 -1600.924806 28019 gdb_28020 Cc1[nH]cc(n1)CC#C 5.87405 0.878400 0.771400 3.2868 80.92 -0.2123 0.0337 0.2460 1446.3337 0.135447 -380.888442 -380.879392 -380.878448 -380.923148 32.761 -1751.460450 -1760.891283 -1770.374199 -1636.994651 28020 gdb_28021 Cc1nc(co1)CC#C 6.02386 0.884280 0.778470 0.9807 76.61 -0.2331 0.0085 0.2417 1421.1213 0.123035 -400.759179 -400.750439 -400.749495 -400.793365 31.364 -1682.617693 -1691.354501 -1700.244421 -1574.563153 28021 gdb_28022 Cc1[nH]cc(n1)CC#N 5.91104 0.882150 0.774950 4.7641 75.86 -0.2272 0.0204 0.2476 1411.3363 0.125285 -396.997751 -396.989095 -396.988151 -397.032344 30.553 -1671.448660 -1680.237551 -1689.127471 -1563.289326 28022 gdb_28023 Cc1nc(co1)CC#N 6.07789 0.886210 0.780890 3.5557 71.67 -0.2486 -0.0053 0.2433 1388.2758 0.112767 -416.866919 -416.858545 -416.857600 -416.901018 29.240 -1601.621341 -1609.698637 -1617.994933 -1499.889582 28023 gdb_28024 C#CCc1cc([nH]c1)N 3.84856 0.935900 0.804330 2.0646 81.42 -0.1859 0.0494 0.2352 1408.4475 0.136127 -380.867092 -380.858008 -380.857064 -380.901641 33.753 -1738.063133 -1747.472630 -1756.955547 -1623.498815 28024 gdb_28025 C#CCc1cc(oc1)N 4.04067 0.937600 0.810220 1.3827 77.66 -0.1872 0.0339 0.2211 1382.1136 0.123621 -400.739244 -400.730494 -400.729550 -400.773253 32.526 -1670.108301 -1678.838834 -1687.728754 -1561.942692 28025 gdb_28026 c1c(c[nH]c1N)CC#N 3.94659 0.926660 0.808940 4.7782 76.62 -0.1972 0.0336 0.2309 1379.3038 0.126006 -396.977243 -396.968586 -396.967641 -397.011471 31.562 -1658.579706 -1667.367969 -1676.257262 -1550.191331 28026 gdb_28027 c1c(coc1N)CC#N 4.12861 0.931720 0.812680 3.4388 72.90 -0.1996 0.0178 0.2173 1353.3730 0.113432 -416.848208 -416.839862 -416.838918 -416.881983 30.390 -1589.880020 -1597.974886 -1606.271810 -1487.944948 28027 gdb_28028 C#CCc1coc(n1)N 6.12538 0.893060 0.783700 1.8799 72.92 -0.2078 0.0299 0.2377 1376.9026 0.112460 -416.810587 -416.802197 -416.801253 -416.843936 31.194 -1566.272504 -1574.339760 -1582.636684 -1464.070113 28028 gdb_28029 c1c(nc(o1)N)CC#N 6.17957 0.895550 0.786480 4.6275 68.09 -0.2211 0.0160 0.2371 1343.5846 0.102185 -432.918753 -432.910734 -432.909789 -432.951981 29.098 -1485.543471 -1492.954353 -1500.657653 -1389.642526 28029 gdb_28030 C#CCc1cc([nH]c1)O 3.90065 0.939080 0.803860 1.5596 76.87 -0.1855 0.0519 0.2373 1380.0604 0.123499 -400.745771 -400.736919 -400.735975 -400.779879 33.054 -1674.204052 -1682.870579 -1691.760499 -1566.100567 28030 gdb_28031 c1c(c[nH]c1O)CC#N 3.99600 0.930200 0.807580 4.6288 72.06 -0.1990 0.0337 0.2327 1351.5176 0.113403 -416.855615 -416.847198 -416.846254 -416.889465 30.803 -1594.527979 -1602.578292 -1610.875216 -1492.639971 28031 gdb_28032 C#CCc1c[nH]c(n1)O 6.02940 0.886580 0.776580 1.9801 72.21 -0.2040 0.0505 0.2545 1375.0871 0.112620 -416.818484 -416.810121 -416.809177 -416.851844 31.254 -1571.227943 -1579.312141 -1587.609065 -1469.032454 28032 gdb_28033 c1c(nc([nH]1)O)CC#N 6.06966 0.890460 0.780250 4.0532 67.33 -0.2185 0.0354 0.2540 1340.3322 0.102445 -432.927481 -432.919517 -432.918572 -432.960719 29.036 -1491.020370 -1498.465764 -1506.169065 -1395.125699 28033 gdb_28034 Cc1ccn(c1)CC#C 3.89544 0.935100 0.860560 1.4082 85.55 -0.2007 0.0295 0.2303 1402.7407 0.146858 -364.811083 -364.801955 -364.801011 -364.846131 33.393 -1851.521153 -1861.792220 -1871.868132 -1730.892588 28034 gdb_28035 Cc1cn(cn1)CC#C 3.96618 0.968950 0.845470 3.2495 81.05 -0.2165 0.0212 0.2377 1375.3707 0.135694 -380.873330 -380.864460 -380.863515 -380.908051 31.988 -1741.977534 -1751.521319 -1761.003607 -1627.521148 28035 gdb_28036 Cc1ccn(c1)CC#N 3.94971 0.935630 0.860710 3.2522 80.76 -0.2154 0.0095 0.2249 1374.1565 0.136540 -380.916617 -380.907871 -380.906927 -380.951292 31.361 -1769.140516 -1778.762112 -1788.245028 -1654.655264 28036 gdb_28037 Cc1cn(cn1)CC#N 4.07084 0.957210 0.850610 3.1615 76.35 -0.2314 -0.0001 0.2312 1348.7785 0.125243 -396.977527 -396.969006 -396.968062 -397.012040 30.032 -1658.757918 -1667.631523 -1676.521443 -1550.548384 28037 gdb_28038 C#CCn1ccc(c1)N 3.88313 0.952130 0.863740 1.3568 82.12 -0.1765 0.0318 0.2083 1359.6941 0.136007 -380.854668 -380.845731 -380.844786 -380.889180 33.322 -1730.266961 -1739.768703 -1749.250991 -1615.679425 28038 gdb_28039 C#CCn1cc(nc1)N 4.10135 0.968550 0.850570 2.8233 77.74 -0.1859 0.0229 0.2088 1337.2242 0.125019 -396.920920 -396.912315 -396.911371 -396.954947 31.810 -1623.236516 -1632.057410 -1640.947330 -1514.722012 28039 gdb_28040 c1cn(cc1N)CC#N 3.92926 0.953680 0.868980 2.2604 77.48 -0.1895 0.0123 0.2018 1327.8077 0.125697 -396.960719 -396.952182 -396.951238 -396.994777 31.297 -1648.210747 -1657.074311 -1665.964231 -1539.715696 28040 gdb_28041 c1c(ncn1CC#N)N 4.18012 0.962640 0.856050 1.9088 73.19 -0.1989 0.0024 0.2012 1308.0511 0.114576 -413.025627 -413.017383 -413.016439 -413.059406 29.868 -1540.336930 -1548.495174 -1556.792098 -1438.044178 28041 gdb_28042 C#CCn1ccc(c1)O 3.92509 0.951510 0.862920 1.5104 77.61 -0.1887 0.0284 0.2171 1335.2364 0.123400 -400.732351 -400.723610 -400.722666 -400.766756 32.370 -1665.782881 -1674.519062 -1683.408982 -1557.865766 28042 gdb_28043 C#CCn1cc(nc1)O 4.15862 0.968710 0.852300 2.7808 73.27 -0.2012 0.0183 0.2195 1310.8978 0.112764 -416.801670 -416.793419 -416.792474 -416.835425 30.497 -1560.677006 -1568.831486 -1577.127782 -1458.729384 28043 gdb_28044 c1cn(cc1O)CC#N 4.01503 0.946100 0.867150 3.6027 72.94 -0.2030 0.0083 0.2114 1306.3078 0.113100 -416.837759 -416.829418 -416.828474 -416.871683 30.313 -1583.323179 -1591.421182 -1599.718106 -1481.481606 28044 gdb_28045 c1c(ncn1CC#N)O 4.26353 0.958020 0.857200 3.3385 68.66 -0.2158 -0.0028 0.2130 1283.9938 0.102315 -432.905609 -432.897709 -432.896765 -432.939153 28.530 -1477.295493 -1484.781048 -1492.484976 -1381.592840 28045 gdb_28046 Cc1cc(c[nH]1)CC=O 4.81948 0.806420 0.752680 4.1244 82.07 -0.2025 -0.0088 0.1937 1523.2495 0.146998 -402.003384 -401.994152 -401.993208 -402.039166 32.713 -1835.515908 -1845.721087 -1855.796999 -1715.091911 28046 gdb_28047 Cc1cc(co1)CC=O 4.79734 0.806140 0.752500 2.9640 77.33 -0.2190 -0.0204 0.1985 1507.9226 0.134393 -421.872394 -421.863435 -421.862491 -421.907792 31.367 -1765.589443 -1775.077379 -1784.560295 -1651.662046 28047 gdb_28048 Cc1cc(co1)NC=N 5.51853 0.924260 0.795580 3.1918 80.20 -0.1916 0.0193 0.2109 1409.0017 0.136716 -418.043914 -418.035271 -418.034326 -418.077450 31.797 -1712.344677 -1722.030278 -1731.512567 -1596.888668 28048 gdb_28049 Cc1cc(c[nH]1)NC=O 5.47895 0.912730 0.786220 3.3965 80.00 -0.1889 0.0210 0.2098 1412.3255 0.137042 -418.077166 -418.068442 -418.067497 -418.110979 31.913 -1733.210606 -1742.845379 -1752.327668 -1617.928418 28049 gdb_28050 Cc1cc(co1)NC=O 5.58319 0.926840 0.798830 4.0686 75.31 -0.2061 0.0039 0.2100 1379.4347 0.124477 -437.946038 -437.937633 -437.936689 -437.979497 30.494 -1663.197544 -1672.143940 -1681.033860 -1554.430782 28050 gdb_28051 CC1=CC(OC=N)=CN1 6.25846 0.812290 0.738880 5.1381 80.28 -0.2045 0.0251 0.2296 1513.5299 0.136061 -418.040503 -418.031593 -418.030649 -418.074991 31.996 -1710.204243 -1719.722300 -1729.205216 -1595.345624 28051 gdb_28052 CC1=CC(OC=N)=CO1 6.68520 0.814500 0.741070 2.9664 76.19 -0.2201 0.0061 0.2262 1490.5675 0.123620 -437.908960 -437.900422 -437.899478 -437.942952 30.482 -1639.930766 -1648.793703 -1657.683623 -1531.498465 28052 gdb_28053 Cc1cc(c[nH]1)OC=O 5.04161 0.849430 0.751910 5.8769 74.39 -0.2130 0.0069 0.2199 1460.7949 0.123753 -437.944043 -437.935256 -437.934312 -437.979037 30.940 -1661.945664 -1670.652351 -1679.542271 -1554.142128 28053 gdb_28054 Cc1cc(co1)OC=O 6.42169 0.811440 0.743930 3.8626 70.83 -0.2313 -0.0047 0.2267 1461.5824 0.111327 -457.811766 -457.803403 -457.802459 -457.845606 29.472 -1591.211594 -1599.295793 -1607.592717 -1489.421477 28054 gdb_28055 Cc1[nH]cc(n1)CC=O 4.32981 0.863240 0.783070 5.1380 77.09 -0.2161 -0.0109 0.2052 1455.9574 0.135542 -418.067972 -418.058947 -418.058003 -418.103494 31.497 -1727.441288 -1736.887181 -1746.370097 -1613.231513 28055 gdb_28056 Cc1nc(co1)CC=O 4.49789 0.860080 0.780070 3.1435 72.69 -0.2342 -0.0222 0.2120 1440.8099 0.123007 -437.938041 -437.929286 -437.928342 -437.973109 30.199 -1658.179355 -1666.906122 -1675.796042 -1550.422254 28056 gdb_28057 Cc1[nH]cc(n1)NC=N 5.46270 0.949660 0.813120 1.1777 80.52 -0.1846 0.0290 0.2137 1383.0252 0.137938 -414.243262 -414.234533 -414.233589 -414.277371 31.763 -1676.562231 -1686.193239 -1695.676155 -1561.105595 28057 gdb_28058 Cc1nc(co1)NC=N 5.58930 0.961840 0.824830 1.5673 75.75 -0.2027 0.0087 0.2114 1352.0297 0.125434 -434.113828 -434.105413 -434.104469 -434.147317 30.426 -1607.612170 -1616.551663 -1625.441583 -1498.504042 28058 gdb_28059 Cc1[nH]cc(n1)NC=O 5.52405 0.951730 0.815990 3.0490 75.49 -0.2005 0.0138 0.2142 1353.9553 0.125706 -434.145608 -434.137114 -434.136170 -434.179585 30.462 -1627.554406 -1636.444326 -1645.334246 -1518.752503 28059 gdb_28060 Cc1nc(co1)NC=O 5.65663 0.963620 0.827600 2.6160 70.85 -0.2196 -0.0057 0.2139 1323.8020 0.113128 -454.014983 -454.006780 -454.005836 -454.048410 29.171 -1557.856981 -1566.040953 -1574.337877 -1455.447512 28060 gdb_28061 CC1=NC(OC=N)=CN1 4.58710 0.938920 0.783200 5.3342 76.63 -0.2068 0.0196 0.2264 1408.1423 0.124716 -434.109205 -434.100356 -434.099412 -434.145296 30.677 -1604.711195 -1613.378350 -1622.268270 -1497.235846 28061 gdb_28062 CC1=NC(OC=N)=CO1 4.84487 0.932740 0.785980 3.4856 72.44 -0.2259 -0.0046 0.2213 1388.3637 0.112228 -453.977791 -453.969292 -453.968348 -454.012624 29.325 -1534.518666 -1542.516896 -1550.813820 -1432.991475 28062 gdb_28063 Cc1[nH]cc(n1)OC=O 4.61513 0.930460 0.784170 6.7414 70.87 -0.2218 0.0067 0.2285 1382.2491 0.112487 -454.011212 -454.002660 -454.001715 -454.045863 29.643 -1555.490645 -1563.455616 -1571.751913 -1453.849247 28063 gdb_28064 Cc1nc(co1)OC=O 4.87427 0.924560 0.784910 4.4380 66.93 -0.2410 -0.0123 0.2287 1364.0402 0.099880 -473.879105 -473.870818 -473.869874 -473.913331 28.353 -1484.863252 -1492.105960 -1499.809888 -1389.692727 28064 gdb_28065 c1c(c[nH]c1N)CC=O 4.91419 0.807680 0.754010 4.4912 78.19 -0.1916 -0.0079 0.1838 1485.1676 0.136097 -418.047763 -418.038665 -418.037721 -418.083306 32.473 -1714.759959 -1724.160044 -1733.642960 -1600.563361 28065 gdb_28066 c1c(coc1N)CC=O 4.89619 0.810770 0.755710 4.2637 73.97 -0.1930 -0.0171 0.1759 1465.7108 0.123439 -437.919072 -437.910268 -437.909324 -437.954041 31.398 -1646.276137 -1654.972156 -1663.862076 -1538.456913 28066 gdb_28067 c1c(coc1N)NC=N 5.60562 0.931430 0.799450 3.3851 76.38 -0.1746 0.0251 0.1997 1366.2127 0.125768 -434.090414 -434.081902 -434.080957 -434.123577 31.830 -1592.919674 -1601.798299 -1610.687591 -1483.606979 28067 gdb_28068 c1c(c[nH]c1N)NC=O 5.56300 0.915850 0.788590 4.1180 75.84 -0.1809 0.0221 0.2030 1373.2269 0.126143 -434.121328 -434.112747 -434.111803 -434.154790 31.686 -1612.318487 -1621.153814 -1630.043734 -1503.193417 28068 gdb_28069 c1c(coc1N)NC=O 5.67162 0.934210 0.802810 4.5733 71.57 -0.1853 0.0091 0.1944 1336.5728 0.113519 -453.992739 -453.984474 -453.983529 -454.025794 30.542 -1543.898671 -1552.043738 -1560.340034 -1441.255769 28069 gdb_28070 NC1=CC(OC=N)=CN1 6.41710 0.814670 0.740650 4.5927 76.24 -0.1936 0.0256 0.2192 1473.6800 0.125193 -434.085305 -434.076559 -434.075615 -434.119362 31.764 -1589.713730 -1598.445518 -1607.335438 -1480.962028 28070 gdb_28071 NC1=CC(OC=N)=CO1 6.84739 0.821120 0.745200 3.2865 72.70 -0.1955 0.0125 0.2080 1445.4354 0.112693 -453.956222 -453.947846 -453.946902 -453.989738 30.528 -1520.983925 -1529.059338 -1537.356262 -1418.630304 28071 gdb_28072 c1c(c[nH]c1N)OC=O 6.16193 0.813580 0.743460 5.6942 70.82 -0.2016 0.0097 0.2114 1443.6882 0.112937 -453.989050 -453.980497 -453.979552 -454.022941 30.725 -1541.583790 -1549.548134 -1557.844431 -1439.465485 28072 gdb_28073 c1c(coc1N)OC=O 6.57809 0.817900 0.748300 4.7443 67.46 -0.2037 -0.0011 0.2026 1416.6338 0.100358 -473.859152 -473.850940 -473.849996 -473.892559 29.542 -1472.342564 -1479.632337 -1487.336265 -1376.658110 28073 gdb_28074 c1c(nc(o1)N)CC=O 4.59867 0.867670 0.785290 4.3500 69.11 -0.2131 -0.0184 0.1948 1397.5782 0.112425 -453.989705 -453.981294 -453.980350 -454.023949 30.047 -1541.994808 -1550.048259 -1558.345183 -1440.098014 28074 gdb_28075 c1c(nc(o1)N)NC=N 5.67373 0.972050 0.830490 2.0619 71.84 -0.1884 0.0182 0.2067 1308.2366 0.114874 -450.165133 -450.157064 -450.156120 -450.197797 30.267 -1491.202347 -1499.469779 -1507.766703 -1387.953899 28075 gdb_28076 c1c(nc([nH]1)N)NC=O 5.60358 0.959320 0.820350 3.6930 71.57 -0.1873 0.0163 0.2036 1312.2113 0.115066 -450.194011 -450.185837 -450.184893 -450.226872 30.290 -1509.323552 -1517.525095 -1525.822019 -1406.198723 28076 gdb_28077 c1c(nc(o1)N)NC=O 5.74170 0.974270 0.833520 3.5406 67.01 -0.2015 0.0022 0.2037 1279.7076 0.102551 -470.066554 -470.058697 -470.057753 -470.099145 29.039 -1441.614076 -1449.125986 -1456.829914 -1345.057384 28077 gdb_28078 NC1=NC(OC=N)=CN1 4.69698 0.946150 0.788770 5.6602 72.99 -0.1930 0.0265 0.2195 1366.6523 0.114097 -450.157793 -450.149291 -450.148347 -450.192220 30.547 -1486.596431 -1494.592151 -1502.889075 -1384.454281 28078 gdb_28079 NC1=NC(OC=N)=CO1 4.99433 0.941410 0.793030 4.5421 68.88 -0.2074 0.0154 0.2228 1344.4444 0.101720 -470.029802 -470.021703 -470.020759 -470.063337 29.206 -1418.551865 -1425.911919 -1433.615847 -1322.587542 28079 gdb_28080 c1c(nc([nH]1)N)OC=O 4.72454 0.938160 0.788820 6.8774 67.29 -0.2041 0.0084 0.2126 1341.2224 0.101807 -470.059983 -470.051730 -470.050786 -470.093515 29.542 -1437.490715 -1444.754131 -1452.458059 -1341.524508 28080 gdb_28081 c1c(nc(o1)N)OC=O 5.02716 0.933570 0.790080 5.3450 63.57 -0.2180 -0.0039 0.2141 1321.2292 0.089318 -489.931434 -489.923487 -489.922543 -489.964916 28.260 -1369.095999 -1375.662880 -1382.773812 -1279.835981 28081 gdb_28082 c1c(c[nH]c1O)CC=O 4.89446 0.809570 0.755750 3.8038 73.42 -0.1915 -0.0098 0.1817 1454.1690 0.123455 -437.926256 -437.917394 -437.916450 -437.961303 31.779 -1650.784161 -1659.443785 -1668.333705 -1543.013883 28082 gdb_28083 [O-]C1=CC(NC=[NH2+])=CO1 6.55703 0.795700 0.726860 14.1116 98.54 -0.1330 -0.0621 0.0709 1468.7378 0.111449 -453.928727 -453.920177 -453.919233 -453.961917 32.178 -1503.730565 -1511.696791 -1519.993715 -1401.172376 28083 gdb_28084 c1c(c[nH]c1O)NC=O 5.61434 0.917760 0.788820 3.9975 71.02 -0.1811 0.0203 0.2014 1342.9227 0.113461 -453.999615 -453.991228 -453.990284 -454.032723 31.042 -1548.213423 -1556.281933 -1564.578857 -1445.603778 28084 gdb_28085 OC1=CC(OC=N)=CN1 6.51886 0.815510 0.740460 4.1629 71.55 -0.1941 0.0236 0.2177 1443.3263 0.112539 -453.963667 -453.955131 -453.954187 -453.997372 31.064 -1525.655729 -1533.630741 -1541.927665 -1423.420708 28085 gdb_28086 c1c(c[nH]c1O)OC=O 6.24483 0.814510 0.743890 5.0458 66.22 -0.2033 0.0077 0.2110 1413.1237 0.100303 -473.867279 -473.858949 -473.858005 -473.900820 29.987 -1477.442330 -1484.658056 -1492.361984 -1381.841961 28086 gdb_28087 c1c(nc([nH]1)O)CC=O 4.48461 0.867100 0.785520 4.0353 68.62 -0.2096 -0.0134 0.1962 1390.0848 0.112656 -453.997882 -453.989522 -453.988578 -454.032179 30.005 -1547.125950 -1555.211403 -1563.508327 -1445.262414 28087 gdb_28088 c1c(nc([nH]1)O)NC=N 5.59526 0.958960 0.818650 0.9442 71.50 -0.1810 0.0280 0.2091 1312.2574 0.115032 -450.172602 -450.164538 -450.163594 -450.205257 30.371 -1495.889212 -1504.159781 -1512.456705 -1392.635116 28088 gdb_28089 c1c(nc([nH]1)O)NC=O 5.65986 0.961190 0.821660 2.7319 66.66 -0.1954 0.0120 0.2074 1283.2903 0.102799 -470.074764 -470.066941 -470.065997 -470.107320 29.051 -1446.765925 -1454.299171 -1462.003099 -1350.187270 28089 gdb_28090 OC1=NC(OC=N)=CN1 4.79145 0.944040 0.788650 4.2990 68.24 -0.2017 0.0214 0.2231 1341.4480 0.101830 -470.038332 -470.030183 -470.029238 -470.072612 29.265 -1423.904517 -1431.233195 -1438.936495 -1328.407688 28090 gdb_28091 c1c(nc([nH]1)O)OC=O 4.82372 0.935280 0.789500 5.4813 62.53 -0.2150 0.0029 0.2179 1315.6548 0.089571 -489.940341 -489.932466 -489.931521 -489.973547 28.205 -1374.685221 -1381.297284 -1388.407588 -1285.252011 28091 gdb_28092 Cc1ccn(c1)CC=O 4.26878 0.855980 0.767130 1.3490 81.35 -0.2102 -0.0375 0.1726 1489.9073 0.146464 -401.992348 -401.983168 -401.982224 -402.028076 32.416 -1828.590719 -1838.828528 -1848.904440 -1708.132836 28092 gdb_28093 Cc1cn(cn1)CC=O 4.50466 0.860500 0.769090 1.1421 76.73 -0.2253 -0.0466 0.1788 1462.3655 0.135286 -418.053802 -418.044891 -418.043947 -418.088976 31.045 -1718.549486 -1728.066915 -1737.549831 -1604.121337 28093 gdb_28094 c1cn(cc1N)CC=O 4.27165 0.869390 0.774390 1.3586 78.18 -0.1845 -0.0349 0.1496 1441.8195 0.135655 -418.036119 -418.027169 -418.026225 -418.071094 32.331 -1707.453244 -1716.946200 -1726.429116 -1592.900221 28094 gdb_28095 c1c(ncn1CC=O)N 4.62768 0.865870 0.774290 0.5060 73.70 -0.1939 -0.0438 0.1502 1418.8740 0.124605 -434.101625 -434.092992 -434.092048 -434.136107 30.883 -1599.954677 -1608.757373 -1617.647293 -1491.469666 28095 gdb_28096 c1cn(cc1O)CC=O 4.42265 0.857530 0.769690 2.4750 73.54 -0.1976 -0.0374 0.1602 1423.8490 0.123008 -437.913685 -437.904895 -437.903951 -437.948847 31.380 -1642.895746 -1651.600550 -1660.490470 -1535.197631 28096 gdb_28097 c1c(ncn1CC=O)O 4.74699 0.860480 0.772670 1.4740 69.08 -0.2101 -0.0470 0.1631 1396.0479 0.112361 -453.982150 -453.973861 -453.972917 -454.016426 29.541 -1537.253978 -1545.383985 -1553.680909 -1435.377264 28097 gdb_28098 CC1=Cc2c(cc[nH]2)C1 4.88908 1.197100 0.973160 1.3456 89.38 -0.1699 0.0065 0.1763 1205.6753 0.149914 -364.864081 -364.856414 -364.855469 -364.895856 30.398 -1884.777875 -1895.965733 -1906.041017 -1762.095473 28098 gdb_28099 CC1=Cc2c(cco2)C1 4.94865 1.209890 0.983980 1.2992 84.74 -0.1850 -0.0094 0.1756 1180.1454 0.137383 -384.730787 -384.723387 -384.722443 -384.762451 28.951 -1813.405629 -1823.872479 -1833.355395 -1697.391137 28099 gdb_28100 CC1=Cc2c(nc[nH]2)C1 4.99156 1.218560 0.991410 3.1077 84.17 -0.1838 -0.0034 0.1804 1170.1229 0.138527 -380.920776 -380.913340 -380.912396 -380.952422 29.051 -1771.750326 -1782.193958 -1791.676874 -1655.364349 28100 gdb_28101 CC1=Cc2c(nco2)C1 5.05125 1.229960 1.001330 2.0068 79.72 -0.2002 -0.0208 0.1794 1145.8475 0.125916 -400.787759 -400.780539 -400.779595 -400.819333 27.748 -1700.551900 -1710.242522 -1719.132442 -1590.858307 28101 gdb_28102 Cc1cc2c([nH]1)C=CC2 4.89640 1.210050 0.982050 1.5589 89.85 -0.1693 0.0053 0.1746 1202.1500 0.149747 -364.864234 -364.856479 -364.855535 -364.896255 30.421 -1884.873884 -1896.006521 -1906.082433 -1762.345849 28102 gdb_28103 Cc1cc2c([nH]1)cc[nH]2 5.10206 1.241370 1.004680 0.3435 84.67 -0.1646 0.0381 0.2027 1157.9714 0.138716 -380.927121 -380.919255 -380.918310 -380.959130 30.571 -1775.731871 -1785.905674 -1795.387963 -1659.573680 28103 gdb_28104 Cc1cc2c([nH]1)cco2 5.17083 1.253950 1.015600 2.5492 80.32 -0.1791 0.0195 0.1985 1132.8968 0.126510 -400.794236 -400.786790 -400.785846 -400.826035 28.758 -1704.616276 -1714.165080 -1723.055000 -1595.063872 28104 gdb_28105 Cc1cc2c([nH]1)nc[nH]2 5.20665 1.268600 1.026580 2.0004 79.98 -0.1783 0.0250 0.2034 1120.8786 0.127687 -396.986866 -396.979371 -396.978427 -397.018607 28.896 -1664.618225 -1674.135654 -1683.025574 -1554.669235 28105 gdb_28106 Cc1cc2c([nH]1)nco2 5.27815 1.279220 1.036320 2.1593 75.73 -0.1937 0.0032 0.1969 1097.3357 0.115241 -416.853519 -416.846317 -416.845373 -416.885164 27.358 -1593.212721 -1602.025457 -1610.322381 -1489.941054 28106 gdb_28107 Cc1cc2c(o1)C=CC2 4.94387 1.240300 1.003850 0.7771 85.34 -0.1837 -0.0095 0.1741 1168.7944 0.137266 -384.733474 -384.726036 -384.725092 -384.765240 28.963 -1815.091745 -1825.534750 -1835.017666 -1699.141260 28107 gdb_28108 Cc1cc2c(o1)cc[nH]2 5.15776 1.272080 1.026920 2.1580 80.49 -0.1782 0.0213 0.1995 1125.1210 0.126598 -400.796823 -400.789441 -400.788497 -400.828442 28.729 -1706.239642 -1715.828607 -1724.718527 -1596.574286 28108 gdb_28109 Cc1cc2c(o1)cco2 5.22865 1.283640 1.037270 0.6168 76.24 -0.1937 0.0024 0.1961 1101.0509 0.114198 -420.661819 -420.654792 -420.653847 -420.693258 27.074 -1633.794355 -1642.717533 -1651.013830 -1530.753612 28109 gdb_28110 Cc1cc2c(o1)nc[nH]2 5.26751 1.302390 1.051030 3.9603 75.81 -0.1930 0.0082 0.2012 1087.6982 0.115428 -416.855080 -416.847998 -416.847053 -416.886512 27.164 -1594.192262 -1603.080300 -1611.376596 -1490.786936 28110 gdb_28111 Cc1cc2c(o1)nco2 5.33996 1.312150 1.060270 2.2506 71.68 -0.2096 -0.0138 0.1958 1065.0252 0.102837 -436.719522 -436.712699 -436.711754 -436.750849 25.752 -1521.399336 -1529.561345 -1537.264646 -1424.665686 28111 gdb_28112 Cc1[nH]c2c(n1)CC=C2 4.99452 1.250100 1.012390 2.9545 84.48 -0.1832 -0.0038 0.1795 1158.4997 0.138237 -380.923416 -380.915842 -380.914898 -380.955491 29.206 -1773.406950 -1783.763986 -1793.246902 -1657.290175 28112 gdb_28113 Cc1[nH]c2cc[nH]c2n1 5.20576 1.287010 1.038580 1.5834 79.96 -0.1783 0.0261 0.2044 1113.3529 0.127513 -396.989353 -396.981785 -396.980841 -397.021385 29.027 -1666.178840 -1675.650460 -1684.540380 -1556.412455 28113 gdb_28114 Cc1[nH]c2ccoc2n1 5.28113 1.301850 1.051240 4.0337 75.55 -0.1940 0.0076 0.2016 1088.1774 0.115187 -416.854980 -416.847768 -416.846824 -416.886879 27.322 -1594.129511 -1602.935972 -1611.232896 -1491.017232 28114 gdb_28115 Cc1[nH]c2c(n1)[nH]cn2 5.32282 1.311850 1.059420 0.5919 75.13 -0.1931 0.0131 0.2062 1078.3641 0.116343 -413.046136 -413.038898 -413.037954 -413.077903 27.438 -1553.206512 -1561.996030 -1570.292954 -1449.651212 28115 gdb_28116 Cc1[nH]c2c(n1)ocn2 5.40030 1.324810 1.070940 2.7905 70.85 -0.2102 -0.0086 0.2017 1054.6258 0.103797 -432.911158 -432.904173 -432.903229 -432.942897 25.988 -1480.777540 -1488.837266 -1496.541194 -1383.942234 28116 gdb_28117 Cc1nc2c(o1)C=CC2 5.05154 1.277590 1.032730 1.0270 80.11 -0.1990 -0.0197 0.1793 1127.7140 0.125681 -400.792714 -400.785415 -400.784471 -400.824499 27.883 -1703.661207 -1713.302255 -1722.192175 -1594.100018 28117 gdb_28118 Cc1nc2c(o1)cc[nH]2 5.27380 1.314600 1.059220 1.0001 75.84 -0.1930 0.0068 0.1998 1083.1674 0.115157 -416.858403 -416.851195 -416.850251 -416.890060 27.470 -1596.277474 -1605.086446 -1613.383370 -1493.013338 28118 gdb_28119 Cc1nc2c(o1)cco2 5.35081 1.328820 1.071570 1.8719 71.57 -0.2099 -0.0118 0.1981 1058.7201 0.102698 -436.721826 -436.714937 -436.713993 -436.753360 25.874 -1522.845116 -1530.965710 -1538.669638 -1426.241361 28119 gdb_28120 Cc1nc2c(o1)nc[nH]2 5.39325 1.343180 1.082610 2.3224 71.02 -0.2094 -0.0061 0.2032 1047.4933 0.103893 -432.913562 -432.906649 -432.905705 -432.945006 25.955 -1482.286072 -1490.390978 -1498.094906 -1385.265651 28120 gdb_28121 Cc1nc2c(o1)nco2 5.47140 1.355430 1.093710 0.9138 66.89 -0.2278 -0.0278 0.2001 1024.5083 0.091213 -452.776193 -452.769502 -452.768558 -452.807611 24.610 -1408.356727 -1415.712387 -1422.823319 -1318.057554 28121 gdb_28122 c1c2c([nH]c1N)C=CC2 4.95714 1.217740 0.987590 1.4045 85.32 -0.1642 0.0083 0.1725 1165.4324 0.138845 -380.908807 -380.901146 -380.900202 -380.940766 30.114 -1764.239671 -1774.542114 -1784.025030 -1648.050105 28122 gdb_28123 c1c[nH]c2c1[nH]c(c2)N 5.16570 1.251580 1.010950 1.3773 80.39 -0.1557 0.0445 0.2001 1120.4242 0.127943 -396.971670 -396.963994 -396.963050 -397.003341 30.243 -1655.082598 -1664.486448 -1673.376368 -1545.089683 28123 gdb_28124 c1coc2c1[nH]c(c2)N 5.23763 1.264330 1.022130 2.3962 76.22 -0.1699 0.0251 0.1951 1095.5213 0.115687 -416.839039 -416.831763 -416.830819 -416.870500 28.471 -1584.126390 -1592.892691 -1601.189615 -1480.739262 28124 gdb_28125 c1c2c([nH]c1N)nc[nH]2 5.27385 1.279720 1.033180 2.9758 75.96 -0.1670 0.0319 0.1990 1083.5023 0.116794 -413.031396 -413.024040 -413.023096 -413.062845 28.680 -1543.957029 -1552.672502 -1560.969426 -1440.202181 28125 gdb_28126 c1c2c([nH]c1N)nco2 5.34749 1.290760 1.043290 2.7957 71.94 -0.1820 0.0091 0.1910 1059.9729 0.104298 -432.898330 -432.891251 -432.890306 -432.929696 27.173 -1472.727855 -1480.728595 -1488.431895 -1375.658488 28126 gdb_28127 c1c2c(oc1N)C=CC2 5.00661 1.254940 1.010960 1.7541 82.16 -0.1641 -0.0002 0.1638 1129.2452 0.126272 -400.779170 -400.771822 -400.770877 -400.810703 28.956 -1695.162225 -1704.772526 -1713.661818 -1585.442904 28127 gdb_28128 c1c[nH]c2c1oc(c2)N 5.22360 1.288020 1.034570 2.3598 76.56 -0.1593 0.0379 0.1972 1085.7431 0.115618 -416.842757 -416.835451 -416.834507 -416.874158 28.751 -1586.459469 -1595.206944 -1603.503868 -1483.034690 28128 gdb_28129 c1coc2c1oc(c2)N 5.29650 1.300730 1.045570 2.0280 72.74 -0.1730 0.0176 0.1906 1061.3639 0.103190 -436.708123 -436.701170 -436.700226 -436.739332 27.131 -1514.246360 -1522.326794 -1530.030722 -1417.438665 28129 gdb_28130 c1c2c(nc[nH]2)oc1N 5.33454 1.320040 1.059490 4.1048 72.26 -0.1716 0.0240 0.1955 1048.2162 0.104419 -432.901322 -432.894319 -432.893375 -432.932518 27.215 -1474.605362 -1482.653792 -1490.357720 -1377.429318 28130 gdb_28131 c1c2c(nco2)oc1N 5.40840 1.331030 1.069410 3.1558 68.60 -0.1860 0.0002 0.1862 1025.1975 0.091788 -452.766163 -452.759413 -452.758469 -452.797251 25.847 -1402.062811 -1409.381449 -1416.492381 -1311.556561 28131 gdb_28132 c1coc2c1CC(=N2)N 5.04962 1.289680 1.034460 3.8497 75.99 -0.1764 -0.0020 0.1744 1085.6902 0.115354 -416.844753 -416.837775 -416.836831 -416.875825 27.807 -1587.711977 -1596.665275 -1604.962199 -1484.080748 28132 gdb_28133 c1nc2c(o1)N=C(C2)N 5.15653 1.310700 1.052350 3.8718 71.28 -0.1907 -0.0120 0.1787 1052.5433 0.103816 -432.900500 -432.893671 -432.892727 -432.931511 26.662 -1474.089550 -1482.247167 -1489.951095 -1376.797417 28133 gdb_28134 c1coc2c1[nH]c(n2)N 5.34965 1.319390 1.060700 3.9285 71.58 -0.1795 0.0197 0.1991 1048.4624 0.104551 -432.904015 -432.897082 -432.896138 -432.935072 27.105 -1476.295244 -1484.387600 -1492.091528 -1379.031976 28134 gdb_28135 c1[nH]c2c(n1)[nH]c(n2)N 5.39345 1.329370 1.068750 1.6822 71.17 -0.1777 0.0261 0.2037 1038.9140 0.105692 -429.095170 -429.088196 -429.087252 -429.126202 27.225 -1435.371617 -1443.437617 -1451.141545 -1337.732471 28135 gdb_28136 c1nc2c(o1)nc([nH]2)N 5.47140 1.344020 1.081210 3.2112 67.22 -0.1929 0.0027 0.1956 1014.7049 0.093107 -448.960468 -448.953744 -448.952800 -448.991406 25.823 -1363.115838 -1370.450163 -1377.561095 -1272.155271 28136 gdb_28137 C1C=Cc2c1nc(o2)N 5.11718 1.296750 1.042280 1.4875 76.34 -0.1801 -0.0085 0.1716 1086.8473 0.115092 -416.843276 -416.836273 -416.835329 -416.874413 27.687 -1586.785146 -1595.722757 -1604.019681 -1483.194705 28137 gdb_28138 c1c[nH]c2c1oc(n2)N 5.34180 1.335570 1.069520 1.1217 71.48 -0.1745 0.0294 0.2039 1042.4718 0.104596 -432.909306 -432.902396 -432.901452 -432.940289 27.296 -1479.615394 -1487.722183 -1495.426111 -1382.305691 28138 gdb_28139 c1coc2c1oc(n2)N 5.41988 1.351410 1.082720 2.5338 67.57 -0.1894 0.0092 0.1985 1017.6322 0.092097 -452.773248 -452.766653 -452.765709 -452.804070 25.760 -1406.508713 -1413.924614 -1421.035546 -1315.835545 28139 gdb_28140 c1[nH]c2c(n1)oc(n2)N 5.46303 1.366030 1.093820 2.5864 67.05 -0.1883 0.0155 0.2039 1006.6522 0.093303 -448.965013 -448.958394 -448.957449 -448.995800 25.808 -1365.967866 -1373.368080 -1380.478384 -1274.912545 28140 gdb_28141 c1nc2c(o1)nc(o2)N 5.54146 1.380100 1.105870 2.4125 63.30 -0.2042 -0.0086 0.1956 983.1775 0.080577 -468.828220 -468.821820 -468.820875 -468.858925 24.538 -1292.399966 -1299.049052 -1305.566360 -1208.030754 28141 gdb_28142 c1c2c([nH]c1O)C=CC2 4.99420 1.224080 0.989090 1.1272 80.30 -0.1602 0.0100 0.1702 1136.6810 0.126182 -400.787173 -400.779708 -400.778764 -400.818688 29.517 -1700.184180 -1709.721062 -1718.610982 -1590.453563 28142 gdb_28143 c1c[nH]c2c1[nH]c(c2)O 5.20714 1.256680 1.012360 1.4021 74.84 -0.1559 0.0513 0.2073 1092.9118 0.115111 -416.850293 -416.842655 -416.841711 -416.881933 29.689 -1591.188376 -1599.727519 -1608.024443 -1487.913573 28143 gdb_28144 c1coc2c1[nH]c(c2)O 5.28053 1.270020 1.023790 1.8287 70.87 -0.1699 0.0298 0.1998 1067.8780 0.102901 -436.717415 -436.710218 -436.709273 -436.748772 27.875 -1520.077174 -1528.004495 -1535.707796 -1423.362349 28144 gdb_28145 c1c2c([nH]c1O)nc[nH]2 5.31698 1.285020 1.034900 3.2200 70.57 -0.1688 0.0358 0.2046 1056.2629 0.104050 -432.909744 -432.902495 -432.901551 -432.941066 28.024 -1479.890243 -1487.784306 -1495.488234 -1382.793265 28145 gdb_28146 c1c2c([nH]c1O)nco2 5.39150 1.296690 1.045290 2.4694 66.71 -0.1837 0.0111 0.1948 1032.6152 0.091588 -452.776371 -452.769428 -452.768484 -452.807564 26.475 -1408.468423 -1415.665952 -1422.776884 -1318.028061 28146 gdb_28147 C1C=Cc2c1nc([nH]2)O 5.10450 1.269160 1.022840 1.6964 74.76 -0.1765 0.0000 0.1765 1092.0875 0.115334 -416.853375 -416.846410 -416.845466 -416.884440 27.749 -1593.122359 -1602.083815 -1610.380739 -1489.486738 28147 gdb_28148 c1c[nH]c2c1[nH]c(n2)O 5.32441 1.307620 1.049800 0.3599 69.96 -0.1717 0.0423 0.2140 1047.4656 0.104622 -432.919425 -432.912439 -432.911494 -432.950438 27.595 -1485.965157 -1494.024255 -1501.727556 -1388.674279 28148 gdb_28149 c1[nH]c2c(n1)[nH]c(n2)O 5.44687 1.334280 1.071740 1.4866 65.60 -0.1857 0.0262 0.2119 1012.5789 0.093431 -448.976077 -448.969433 -448.968489 -449.006857 25.974 -1372.910626 -1380.295152 -1387.406084 -1281.850912 28149 gdb_28150 C1C=Cc2c1nc(o2)O 5.15266 1.298010 1.043500 2.4753 70.67 -0.1935 -0.0162 0.1773 1062.8644 0.102574 -436.717502 -436.710736 -436.709792 -436.748512 26.459 -1520.131767 -1528.329545 -1536.033473 -1423.199197 28150 gdb_28151 CC1=Cc2cc[nH]c2C1 4.89941 1.194710 0.972020 2.0913 87.33 -0.1742 0.0141 0.1884 1206.9100 0.149979 -364.861843 -364.854176 -364.853231 -364.893640 30.336 -1883.373510 -1894.561368 -1904.636652 -1760.704913 28151 gdb_28152 CC1=Cc2c([nH]cn2)C1 4.98451 1.217730 0.990620 3.8593 82.61 -0.1855 0.0050 0.1905 1171.2039 0.138651 -380.918918 -380.911472 -380.910528 -380.950619 28.952 -1770.584414 -1781.021772 -1790.504688 -1654.232951 28152 gdb_28153 CC1=Cc2ccoc2C1 4.96867 1.206250 0.982390 0.7522 82.24 -0.1903 -0.0014 0.1889 1181.5273 0.137410 -384.727828 -384.720427 -384.719482 -384.759498 28.933 -1811.548830 -1822.015052 -1831.497341 -1695.538103 28153 gdb_28154 CC1=Cc2c(ocn2)C1 5.05551 1.226870 0.999480 2.3183 77.72 -0.2028 -0.0118 0.1910 1147.6760 0.125983 -400.785241 -400.778012 -400.777068 -400.816844 27.710 -1698.971832 -1708.656806 -1717.546726 -1589.296437 28154 gdb_28155 Cc1cc2c([nH]1)CC=C2 4.89821 1.208830 0.981360 2.1964 87.49 -0.1741 0.0140 0.1881 1202.7127 0.149842 -364.862185 -364.854428 -364.853484 -364.894234 30.371 -1883.588118 -1894.719500 -1904.795412 -1761.077653 28155 gdb_28156 Cc1cc2c(o1)CC=C2 4.94983 1.238810 1.003160 0.1704 82.65 -0.1893 -0.0011 0.1882 1168.9439 0.137263 -384.730739 -384.723284 -384.722340 -384.762538 28.983 -1813.375508 -1823.807845 -1833.290761 -1697.445730 28156 gdb_28157 Cc1cc2ccoc2[nH]1 5.15939 1.257670 1.017590 1.6019 78.61 -0.1840 0.0338 0.2178 1132.1441 0.126299 -400.791118 -400.783613 -400.782669 -400.822888 28.936 -1702.659703 -1712.171484 -1721.061404 -1593.089101 28157 gdb_28158 Cc1cc2c([nH]1)ocn2 5.26583 1.277300 1.034590 3.4665 74.37 -0.1960 0.0145 0.2105 1099.3441 0.114821 -416.846812 -416.839476 -416.838532 -416.878551 27.689 -1589.004018 -1597.732668 -1606.029592 -1485.791337 28158 gdb_28159 Cc1cc2cc[nH]c2[nH]1 5.09517 1.241130 1.004270 3.2467 83.35 -0.1693 0.0505 0.2198 1159.0928 0.138028 -380.921301 -380.913048 -380.912104 -380.953874 31.037 -1772.079768 -1782.010726 -1791.493642 -1656.275493 28159 gdb_28160 Cc1cc2cc[nH]c2o1 5.14534 1.275580 1.028720 1.2307 78.89 -0.1832 0.0347 0.2179 1124.5413 0.126336 -400.793590 -400.786118 -400.785174 -400.825276 28.924 -1704.210905 -1713.743394 -1722.633314 -1594.587593 28160 gdb_28161 Cc1cc2c([nH]1)[nH]cn2 5.20099 1.263190 1.022830 5.0885 79.01 -0.1800 0.0364 0.2164 1124.4214 0.126866 -396.977191 -396.969302 -396.968357 -397.009489 29.479 -1658.547075 -1667.817266 -1676.706558 -1548.947608 28161 gdb_28162 Cc1cc2c(o1)[nH]cn2 5.25528 1.296100 1.046460 2.9775 74.60 -0.1950 0.0216 0.2166 1091.4124 0.115029 -416.847250 -416.840071 -416.839127 -416.878757 27.442 -1589.278867 -1598.106036 -1606.402960 -1485.920604 28162 gdb_28163 Cc1cc2ccoc2o1 5.21492 1.293930 1.043440 1.2829 74.19 -0.1993 0.0206 0.2199 1097.6239 0.114147 -420.660546 -420.653498 -420.652554 -420.691975 27.145 -1632.995536 -1641.905536 -1650.202460 -1529.948518 28163 gdb_28164 Cc1cc2c(o1)ocn2 5.32542 1.312400 1.059870 1.5604 70.01 -0.2124 0.0016 0.2140 1066.0705 0.102624 -436.713988 -436.707122 -436.706177 -436.745334 25.928 -1517.926701 -1526.061727 -1533.765028 -1421.204974 28164 gdb_28165 Cc1[nH]c2c(n1)C=CC2 4.99227 1.248560 1.011320 3.6849 82.77 -0.1853 0.0056 0.1908 1159.8552 0.138332 -380.921897 -380.914305 -380.913361 -380.954064 29.144 -1772.453764 -1782.799505 -1792.282421 -1656.394719 28165 gdb_28166 Cc1nc2c(o1)CC=C2 5.05297 1.275800 1.031660 1.6848 78.06 -0.2021 -0.0103 0.1917 1128.6424 0.125727 -400.790540 -400.783207 -400.782263 -400.822441 27.876 -1702.297003 -1711.916716 -1720.806636 -1592.808605 28166 gdb_28167 Cc1[nH]c2c(n1)cco2 5.26909 1.296570 1.047330 2.8285 74.25 -0.1962 0.0217 0.2180 1091.2744 0.114828 -416.847456 -416.840188 -416.839243 -416.879200 27.618 -1589.408133 -1598.179454 -1606.475751 -1486.198591 28167 gdb_28168 Cc1[nH]c2c(n1)cc[nH]2 5.20009 1.281510 1.034770 4.9060 78.93 -0.1803 0.0374 0.2177 1116.8493 0.126733 -396.979801 -396.971884 -396.970939 -397.012151 29.643 -1660.184874 -1669.437494 -1678.326786 -1550.618037 28168 gdb_28169 Cc1nc2cc[nH]c2o1 5.25680 1.313190 1.057630 2.9772 74.53 -0.1956 0.0180 0.2136 1084.9410 0.114736 -416.851734 -416.844385 -416.843441 -416.883496 27.822 -1592.092617 -1600.813110 -1609.110034 -1488.894369 28169 gdb_28170 Cc1[nH]c2c(n1)nc[nH]2 5.31105 1.307980 1.056440 6.7607 74.61 -0.1934 0.0239 0.2173 1081.3531 0.115516 -413.035567 -413.028001 -413.027057 -413.067672 28.090 -1546.574369 -1555.158065 -1563.454989 -1443.231167 28170 gdb_28171 Cc1nc2ccoc2o1 5.33096 1.330180 1.071660 0.5180 69.89 -0.2131 0.0044 0.2175 1059.2659 0.102500 -436.716508 -436.709598 -436.708654 -436.747953 26.068 -1519.508023 -1527.615440 -1535.319368 -1422.848420 28171 gdb_28172 Cc1nc2c(o1)ocn2 5.44266 1.353160 1.091090 2.5093 65.76 -0.2289 -0.0115 0.2173 1026.8059 0.090852 -452.769527 -452.762769 -452.761824 -452.800956 24.928 -1404.173752 -1411.487369 -1418.597674 -1313.881482 28172 gdb_28173 c1c2c([nH]c1N)CC=C2 4.95815 1.215270 0.986920 1.4505 82.94 -0.1739 0.0145 0.1884 1166.7156 0.138852 -380.906970 -380.899216 -380.898272 -380.939736 29.996 -1763.086937 -1773.331021 -1782.813937 -1647.403770 28173 gdb_28174 c1c2c(oc1N)CC=C2 5.01041 1.253540 1.010310 1.5115 78.83 -0.1711 0.0028 0.1739 1129.4491 0.126325 -400.776160 -400.768795 -400.767851 -400.807775 28.900 -1693.273423 -1702.873056 -1711.762976 -1583.605558 28174 gdb_28175 c1coc2c1cc([nH]2)N 5.22625 1.267090 1.024110 1.7137 74.38 -0.1771 0.0362 0.2133 1095.3086 0.115455 -416.835596 -416.828236 -416.827292 -416.867239 28.568 -1581.965877 -1590.679467 -1598.976391 -1478.692956 28175 gdb_28176 c1c2c([nH]c1N)ocn2 5.33377 1.288400 1.042290 3.1443 70.29 -0.1880 0.0166 0.2046 1061.8958 0.104018 -432.891531 -432.884369 -432.883425 -432.923108 27.278 -1468.461421 -1476.410078 -1484.114006 -1371.524458 28176 gdb_28177 c1c[nH]c2c1cc(o2)N 5.20198 1.281240 1.033750 2.2889 74.63 -0.1840 0.0333 0.2173 1090.2444 0.115297 -416.839001 -416.831643 -416.830699 -416.870581 28.669 -1584.102545 -1592.817390 -1601.114314 -1480.790091 28177 gdb_28178 c1c2c([nH]cn2)[nH]c1N 5.25704 1.275720 1.031340 4.2315 74.90 -0.1724 0.0398 0.2122 1085.6966 0.116585 -413.021913 -413.014563 -413.013619 -413.053370 28.657 -1538.006361 -1546.725599 -1555.022523 -1434.256533 28178 gdb_28179 c1c2c([nH]cn2)oc1N 5.31181 1.302290 1.051810 4.0029 70.46 -0.1961 0.0203 0.2164 1057.2851 0.103933 -432.892816 -432.885728 -432.884784 -432.924271 27.237 -1469.267770 -1477.262863 -1484.966791 -1372.254251 28179 gdb_28180 c1coc2c1cc(o2)N 5.27422 1.299560 1.048550 0.4350 70.04 -0.2002 0.0196 0.2198 1063.6022 0.103053 -436.706223 -436.699271 -436.698327 -436.737570 26.929 -1513.054093 -1521.135154 -1528.839082 -1416.332994 28180 gdb_28181 c1c2c(ocn2)oc1N 5.38431 1.318380 1.065170 2.1089 66.00 -0.2136 0.0016 0.2152 1032.2947 0.091472 -452.759878 -452.753091 -452.752147 -452.791181 25.767 -1398.118917 -1405.414337 -1412.525269 -1307.747581 28181 gdb_28182 C1C=Cc2c1oc(n2)N 5.11479 1.295460 1.041390 2.0032 74.00 -0.1854 -0.0052 0.1802 1087.6249 0.115188 -416.841146 -416.834132 -416.833188 -416.872360 27.612 -1585.448552 -1594.379260 -1602.676184 -1481.906429 28182 gdb_28183 c1coc2c1nc([nH]2)N 5.33764 1.313700 1.057160 2.6757 70.21 -0.1845 0.0301 0.2146 1051.4327 0.104287 -432.896281 -432.889309 -432.888365 -432.927397 27.212 -1471.442089 -1479.509972 -1487.213900 -1374.215845 28183 gdb_28184 c1c[nH]c2c1nc(o2)N 5.32637 1.333580 1.068010 3.0258 70.24 -0.1799 0.0412 0.2211 1044.4153 0.104132 -432.901327 -432.894213 -432.893268 -432.932639 27.573 -1474.608499 -1482.587276 -1490.290577 -1377.505247 28184 gdb_28185 c1[nH]c2c(n1)nc([nH]2)N 5.35908 1.329910 1.069930 6.0685 70.51 -0.1834 0.0325 0.2159 1039.0524 0.105427 -429.084646 -429.077672 -429.076728 -429.115705 27.225 -1428.767712 -1436.833713 -1444.537641 -1331.145509 28185 gdb_28186 c1[nH]c2c(n1)nc(o2)N 5.44367 1.360450 1.089880 4.8666 66.12 -0.1913 0.0265 0.2178 1010.0730 0.092742 -448.955185 -448.948352 -448.947408 -448.986321 26.156 -1359.800708 -1367.066635 -1374.177567 -1268.964388 28186 gdb_28187 c1coc2c1nc(o2)N 5.40269 1.351800 1.082490 1.5730 65.79 -0.1952 0.0220 0.2172 1018.6421 0.091896 -452.766531 -452.759874 -452.758929 -452.797458 25.856 -1402.293735 -1409.670731 -1416.781035 -1311.686455 28187 gdb_28188 c1nc2c(o1)oc(n2)N 5.51805 1.376430 1.102870 3.2546 61.82 -0.2076 -0.0006 0.2071 985.9521 0.080244 -468.819881 -468.813376 -468.812432 -468.850762 24.731 -1287.167169 -1293.750366 -1300.268301 -1202.908398 28188 gdb_28189 c1c2c([nH]c1O)CC=C2 4.99481 1.223130 0.988530 1.2998 78.16 -0.1659 0.0136 0.1795 1137.0937 0.126231 -400.785119 -400.777628 -400.776684 -400.816732 29.467 -1698.895276 -1708.415843 -1717.305763 -1589.226156 28189 gdb_28190 c1coc2c1cc([nH]2)O 5.26791 1.273740 1.025730 1.4013 69.30 -0.1748 0.0382 0.2130 1067.3241 0.102515 -436.713460 -436.706062 -436.705118 -436.745222 28.102 -1517.595376 -1525.396568 -1533.100496 -1421.134693 28190 gdb_28191 c1c2c([nH]c1O)ocn2 5.38147 1.294360 1.043400 2.7179 65.29 -0.1857 0.0173 0.2030 1034.6370 0.090923 -452.769250 -452.761917 -452.760973 -452.801848 26.835 -1403.999932 -1410.952731 -1418.063663 -1314.441220 28191 gdb_28192 c1c[nH]c2c1cc([nH]2)O 5.19291 1.257220 1.012850 2.0646 73.81 -0.1620 0.0591 0.2211 1093.3619 0.114880 -416.843583 -416.835904 -416.834960 -416.875282 29.736 -1586.977791 -1595.491206 -1603.788130 -1483.740010 28192 gdb_28193 c1c2c([nH]cn2)[nH]c1O 5.30023 1.281580 1.033140 3.8270 69.72 -0.1726 0.0415 0.2142 1058.1073 0.103773 -432.899583 -432.892302 -432.891358 -432.930976 28.072 -1473.514124 -1481.388107 -1489.092035 -1376.461699 28193 gdb_28194 C1C=Cc2c1[nH]c(n2)O 5.10059 1.268070 1.022000 2.4220 73.44 -0.1798 0.0038 0.1836 1093.1846 0.115425 -416.852080 -416.845093 -416.844149 -416.883237 27.671 -1592.309735 -1601.257386 -1609.554310 -1488.731845 28194 gdb_28195 c1coc2c1nc([nH]2)O 5.39515 1.318200 1.059360 1.6358 64.94 -0.1903 0.0280 0.2183 1025.2570 0.091842 -452.777447 -452.770678 -452.769734 -452.808504 26.163 -1409.143623 -1416.450338 -1423.561270 -1318.617920 28195 gdb_28196 c1c[nH]c2c1nc([nH]2)O 5.31508 1.303190 1.047040 3.6712 69.30 -0.1756 0.0506 0.2262 1050.0562 0.103966 -432.910028 -432.902734 -432.901790 -432.941582 27.987 -1480.068455 -1487.934281 -1495.638209 -1383.117060 28196 gdb_28197 c1[nH]c2c(n1)nc([nH]2)O 5.42532 1.332840 1.070960 5.4483 65.19 -0.1885 0.0318 0.2203 1013.8836 0.092816 -448.965694 -448.958810 -448.957866 -448.996869 26.337 -1366.395200 -1373.629124 -1380.740056 -1275.583352 28197 gdb_28198 Cc1cc2c([nH]1)CCC2 4.43599 1.158350 0.943090 1.7588 88.70 -0.1798 0.0500 0.2297 1282.1255 0.173875 -366.069187 -366.060938 -366.059994 -366.101925 31.776 -2013.141116 -2025.740869 -2037.002773 -1877.692043 28198 gdb_28199 Cc1cc2c(o1)CCC2 4.46960 1.186590 0.962430 0.4132 84.35 -0.1955 0.0283 0.2238 1248.5297 0.161439 -385.939454 -385.931490 -385.930546 -385.972019 30.356 -1944.003429 -1955.893470 -1966.562378 -1815.183362 28199 gdb_28200 Cc1cc2c([nH]1)CCN2 4.59265 1.178750 0.959810 1.8641 85.37 -0.1593 0.0486 0.2079 1243.2808 0.162430 -382.103441 -382.095257 -382.094313 -382.136136 31.349 -1886.031638 -1897.782999 -1908.451907 -1756.932956 28200 gdb_28201 Cc1cc2c(o1)CCN2 4.62772 1.206920 0.979250 1.0940 81.10 -0.1741 0.0273 0.2015 1210.3077 0.150104 -401.972937 -401.965129 -401.964185 -402.005246 29.811 -1816.410142 -1827.508893 -1837.584805 -1693.806806 28201 gdb_28202 Cc1cc2c([nH]1)CCO2 4.64899 1.192680 0.968730 2.8700 81.12 -0.1697 0.0427 0.2124 1217.3746 0.149612 -401.979628 -401.971467 -401.970523 -402.012530 30.543 -1820.608804 -1831.486045 -1841.561957 -1698.377581 28202 gdb_28203 Cc1cc2c(o1)CCO2 4.67966 1.219700 0.986820 0.7445 76.93 -0.1843 0.0217 0.2060 1186.0286 0.137216 -421.847936 -421.840108 -421.839163 -421.880583 29.035 -1750.241828 -1760.439476 -1769.921765 -1634.588154 28203 gdb_28204 Cc1cc2c([nH]1)COC2 4.75635 1.154860 0.945740 2.9922 80.94 -0.1908 0.0413 0.2321 1233.1559 0.149610 -401.980557 -401.972382 -401.971438 -402.013547 30.267 -1821.191760 -1832.060216 -1842.136128 -1699.015758 28204 gdb_28205 Cc1cc2c(o1)COC2 4.79655 1.183380 0.966430 1.9194 76.81 -0.2069 0.0180 0.2250 1199.1931 0.137166 -421.848838 -421.841010 -421.840066 -421.881456 28.831 -1750.807841 -1761.005490 -1770.488406 -1635.135969 28205 gdb_28206 Cc1cc2c([nH]1)OCC2 4.63807 1.194980 0.968760 0.5737 80.75 -0.1640 0.0603 0.2243 1218.5435 0.149652 -401.981405 -401.973246 -401.972302 -402.014178 30.609 -1821.723888 -1832.602384 -1842.678296 -1699.411716 28206 gdb_28207 Cc1cc2c([nH]1)OCO2 4.90395 1.229690 0.999930 2.0527 73.42 -0.1658 0.0410 0.2067 1151.1136 0.125536 -437.887005 -437.879220 -437.878276 -437.919197 29.198 -1626.153805 -1635.489257 -1644.379177 -1516.591989 28207 gdb_28208 Cc1cc2c([nH]1)NCC2 4.54656 1.180650 0.960150 1.4893 85.13 -0.1636 0.0546 0.2182 1244.3735 0.162461 -382.104256 -382.096098 -382.095154 -382.136824 31.319 -1886.543058 -1898.310734 -1908.979642 -1757.364682 28208 gdb_28209 Cc1cc2c(o1)NCC2 4.61976 1.211090 0.980880 1.1974 81.43 -0.1686 0.0394 0.2080 1210.0173 0.150142 -401.975794 -401.967964 -401.967019 -402.008105 29.841 -1818.202935 -1829.287881 -1839.363166 -1695.600854 28209 gdb_28210 Cc1cc2c(o1)OCC2 4.67399 1.228440 0.991560 1.7131 76.68 -0.1785 0.0377 0.2162 1183.8814 0.137346 -421.851791 -421.843945 -421.843001 -421.884526 29.018 -1752.660875 -1762.847229 -1772.330145 -1637.062422 28210 gdb_28211 Cc1cc2c(o1)OCO2 4.94431 1.259170 1.020060 0.7872 69.36 -0.1780 0.0213 0.1993 1120.1596 0.113013 -457.753848 -457.746318 -457.745374 -457.785949 27.793 -1554.867528 -1563.474442 -1571.771366 -1451.986173 28211 gdb_28212 Cc1nc2c(o1)CCC2 4.54397 1.222030 0.988330 1.4316 79.77 -0.2133 0.0134 0.2267 1207.3562 0.149929 -402.000702 -401.992834 -401.991890 -402.033457 29.265 -1833.832929 -1844.894030 -1854.969942 -1711.509462 28212 gdb_28213 Cc1[nH]c2c(n1)NCC2 4.67261 1.221390 0.991220 3.2925 80.91 -0.1688 0.0353 0.2041 1197.4212 0.151136 -398.166122 -398.158169 -398.157225 -398.198795 30.001 -1776.760358 -1787.767493 -1797.843405 -1654.025245 28213 gdb_28214 Cc1nc2c(o1)CCN2 4.71317 1.247130 1.009200 1.6762 76.64 -0.1850 0.0116 0.1966 1167.0668 0.138633 -418.035414 -418.027729 -418.026785 -418.067832 28.664 -1707.010850 -1717.297605 -1726.780521 -1590.853287 28214 gdb_28215 Cc1[nH]c2c(n1)OCC2 4.72899 1.238010 1.001690 4.5131 76.64 -0.1811 0.0284 0.2095 1171.3505 0.138359 -418.041822 -418.033898 -418.032954 -418.074735 29.131 -1711.031928 -1721.168708 -1730.651624 -1595.184981 28215 gdb_28216 Cc1nc2c(o1)CCO2 4.76499 1.262450 1.018190 2.5493 72.47 -0.1972 0.0047 0.2020 1142.6335 0.125767 -437.909788 -437.902073 -437.901129 -437.942635 27.848 -1640.450343 -1649.829720 -1658.719640 -1531.299545 28216 gdb_28217 Cc1nc2c(o1)CNC2 4.73317 1.223360 0.992150 1.6367 76.01 -0.2123 0.0088 0.2211 1179.0840 0.138362 -418.031589 -418.023668 -418.022724 -418.064736 28.768 -1704.610628 -1714.749291 -1724.232207 -1588.910519 28217 gdb_28218 Cc1[nH]c2c(n1)COC2 4.84232 1.192390 0.974320 3.9522 76.54 -0.2063 0.0272 0.2334 1189.3078 0.138144 -418.039520 -418.031544 -418.030600 -418.072505 29.043 -1709.587402 -1719.691552 -1729.174468 -1593.785636 28218 gdb_28219 Cc1nc2c(o1)COC2 4.89163 1.218330 0.993630 1.8316 72.46 -0.2244 0.0019 0.2262 1157.9166 0.125637 -437.907775 -437.900091 -437.899147 -437.940410 27.746 -1639.187167 -1648.585997 -1657.475917 -1529.903338 28219 gdb_28220 Cc1[nH]c2c(n1)CCO2 4.70871 1.231800 0.995230 2.1880 76.44 -0.1780 0.0441 0.2221 1176.8026 0.138112 -418.039209 -418.031204 -418.030260 -418.072230 29.402 -1709.392247 -1719.478199 -1728.961115 -1593.613071 28220 gdb_28221 Cc1[nH]c2c(n1)OCO2 4.99192 1.272680 1.031440 3.4589 69.18 -0.1764 0.0249 0.2012 1108.0517 0.114027 -453.944810 -453.937207 -453.936263 -453.977002 27.964 -1513.822792 -1522.383270 -1530.680194 -1410.638349 28221 gdb_28222 Cc1nc2c(o1)NCC2 4.69601 1.246700 1.007060 2.0416 77.13 -0.1836 0.0221 0.2057 1169.3826 0.138541 -418.035215 -418.027503 -418.026559 -418.067594 28.794 -1706.885976 -1717.155788 -1726.638704 -1590.703940 28222 gdb_28223 Cc1nc2c(o1)OCC2 4.74727 1.263260 1.016780 1.0178 72.48 -0.1939 0.0194 0.2132 1144.4942 0.125621 -437.909706 -437.901893 -437.900949 -437.943320 28.011 -1640.398887 -1649.716768 -1658.606688 -1531.729389 28223 gdb_28224 Cc1nc2c(o1)OCO2 5.03386 1.300130 1.050300 1.2982 65.33 -0.1904 0.0014 0.1918 1079.2655 0.101304 -473.810839 -473.803409 -473.802465 -473.843029 26.774 -1442.025722 -1449.806206 -1457.510134 -1345.577589 28224 gdb_28225 c1c2c([nH]c1N)CCC2 4.48732 1.165440 0.948060 1.3437 84.39 -0.1728 0.0551 0.2278 1244.4400 0.163019 -382.113792 -382.105656 -382.104712 -382.146410 31.445 -1892.526983 -1904.308465 -1914.977373 -1763.379984 28225 gdb_28226 c1c2c(oc1N)CCC2 4.51527 1.200530 0.968710 1.3715 80.81 -0.1727 0.0443 0.2170 1208.1059 0.150501 -401.985192 -401.977321 -401.976376 -402.017554 30.267 -1824.100265 -1835.159483 -1845.234768 -1701.530187 28226 gdb_28227 c1c2c([nH]c1N)CCN2 4.65113 1.188190 0.966260 1.0994 81.28 -0.1542 0.0529 0.2070 1203.9790 0.151685 -398.148229 -398.140250 -398.139306 -398.180559 30.962 -1765.532340 -1776.523160 -1786.599072 -1642.581991 28227 gdb_28228 c1c2c(oc1N)CCN2 4.68426 1.223680 0.988470 0.8718 77.58 -0.1606 0.0438 0.2044 1167.5770 0.139276 -418.019259 -418.011641 -418.010697 -418.051152 29.650 -1696.873442 -1707.202240 -1716.685156 -1580.386437 28228 gdb_28229 c1c2c([nH]c1N)CCO2 4.70669 1.203520 0.976330 2.2606 77.09 -0.1635 0.0460 0.2094 1177.2935 0.138938 -418.024556 -418.016654 -418.015710 -418.056960 30.109 -1700.197357 -1710.347943 -1719.830859 -1584.031009 28229 gdb_28230 c1c2c(oc1N)CCO2 4.73595 1.237490 0.996960 1.6170 73.44 -0.1682 0.0384 0.2065 1142.8530 0.126420 -437.894214 -437.886607 -437.885663 -437.926307 28.883 -1630.677518 -1640.124666 -1649.014586 -1521.053578 28230 gdb_28231 c1c2c([nH]c1N)COC2 4.81297 1.161610 0.950800 2.9443 76.67 -0.1854 0.0460 0.2313 1195.7588 0.138705 -418.025291 -418.017206 -418.016262 -418.058272 29.932 -1700.658577 -1710.694328 -1720.177244 -1584.854301 28231 gdb_28232 c1c2c(oc1N)COC2 4.85083 1.197080 0.973070 2.9658 73.29 -0.1841 0.0342 0.2183 1158.6795 0.126221 -437.894615 -437.886889 -437.885944 -437.927003 28.756 -1630.929149 -1640.301623 -1649.190916 -1521.490324 28232 gdb_28233 c1c2c([nH]c1N)OCC2 4.69436 1.199730 0.973510 0.7591 76.01 -0.1648 0.0607 0.2255 1182.8445 0.138754 -418.025619 -418.017556 -418.016612 -418.058429 30.254 -1700.864400 -1710.913956 -1720.396872 -1584.952820 28233 gdb_28234 c1c2c([nH]c1N)OCO2 4.96530 1.243430 1.010030 1.9605 69.46 -0.1613 0.0384 0.1997 1110.0587 0.114829 -453.931645 -453.924082 -453.923138 -453.963621 28.710 -1505.561636 -1514.147214 -1522.444138 -1402.241652 28234 gdb_28235 c1c2c(oc1N)NCC2 4.66961 1.215970 0.985420 1.5815 77.22 -0.1694 0.0382 0.2076 1174.6308 0.139179 -418.021222 -418.013564 -418.012620 -418.053253 29.573 -1698.105242 -1708.408940 -1717.891856 -1581.704833 28235 gdb_28236 c1c2c(oc1N)OCC2 4.72335 1.232670 0.995540 0.8599 72.56 -0.1796 0.0360 0.2157 1149.3198 0.126340 -437.897463 -437.889768 -437.888824 -437.930038 28.764 -1632.716295 -1642.108222 -1650.998142 -1523.394814 28236 gdb_28237 c1c2c(oc1N)OCO2 5.00062 1.266130 1.026120 0.9248 65.49 -0.1783 0.0193 0.1976 1084.3752 0.101972 -473.799850 -473.792496 -473.791552 -473.831670 27.577 -1435.130026 -1442.958201 -1450.662129 -1338.449714 28237 gdb_28238 C1Cc2c(oc(n2)N)C1 4.59128 1.240690 0.997510 1.6508 76.07 -0.1918 0.0351 0.2269 1165.0967 0.139454 -418.051588 -418.044071 -418.043127 -418.083585 28.947 -1717.160181 -1727.552357 -1737.035273 -1600.738436 28238 gdb_28239 C1CNc2c1oc(n2)N 4.77120 1.269550 1.021840 1.0176 72.85 -0.1725 0.0340 0.2066 1122.2953 0.128218 -434.086875 -434.079597 -434.078653 -434.118424 28.305 -1590.698919 -1600.351890 -1609.241810 -1480.373425 28239 gdb_28240 C1COc2c1[nH]c(n2)N 4.78055 1.252180 1.008860 4.2016 72.53 -0.1689 0.0424 0.2113 1131.9127 0.127580 -434.090245 -434.082465 -434.081520 -434.122640 28.969 -1592.813625 -1602.151586 -1611.040879 -1483.019003 28240 gdb_28241 C1COc2c1oc(n2)N 4.82202 1.286890 1.032640 2.6130 68.70 -0.1820 0.0275 0.2095 1096.8200 0.115438 -453.961206 -453.953965 -453.953021 -453.992908 27.489 -1524.111429 -1532.899065 -1541.195989 -1420.619508 28241 gdb_28242 C1c2c(oc(n2)N)CN1 4.78754 1.238840 1.000710 2.6426 72.08 -0.1960 0.0306 0.2266 1137.5397 0.127973 -434.082260 -434.074671 -434.073727 -434.114761 28.447 -1587.802965 -1597.260781 -1606.150701 -1478.074859 28242 gdb_28243 C1c2c(oc(n2)N)CO1 4.94669 1.236620 1.002720 2.8380 68.72 -0.2031 0.0244 0.2275 1115.8469 0.115117 -453.958716 -453.951357 -453.950413 -453.990644 27.484 -1522.548932 -1531.262522 -1539.559446 -1419.198827 28243 gdb_28244 C1Oc2c(nc([nH]2)N)O1 5.04915 1.299480 1.049860 3.0873 65.27 -0.1695 0.0246 0.1941 1060.4773 0.103766 -469.993473 -469.986353 -469.985409 -470.024802 27.274 -1395.755091 -1403.729475 -1411.433403 -1298.406482 28244 gdb_28245 C1CNc2c1nc(o2)N 4.74231 1.264670 1.015590 2.4014 72.56 -0.1692 0.0425 0.2117 1128.3803 0.127974 -434.083555 -434.076080 -434.075135 -434.115480 28.489 -1588.615590 -1598.144941 -1607.034234 -1478.526038 28245 gdb_28246 C1COc2c1nc(o2)N 4.80325 1.282030 1.026970 0.9832 68.11 -0.1772 0.0407 0.2179 1102.6181 0.115151 -453.957801 -453.950378 -453.949433 -453.989919 27.710 -1521.974761 -1530.648191 -1538.944487 -1418.743883 28246 gdb_28247 C1Oc2c(oc(n2)N)O1 5.09708 1.332660 1.071890 1.7431 61.42 -0.1785 0.0143 0.1928 1029.7151 0.090958 -489.860334 -489.853356 -489.852412 -489.891622 26.338 -1324.480109 -1331.655047 -1338.765979 -1233.843336 28247 gdb_28248 c1c2c([nH]c1O)CCC2 4.51422 1.171170 0.949160 0.8305 79.68 -0.1696 0.0651 0.2347 1215.2088 0.150392 -401.992381 -401.984454 -401.983510 -402.024567 30.789 -1828.611427 -1839.635505 -1849.711417 -1705.930907 28248 gdb_28249 c1c2c([nH]c1O)CCN2 4.68266 1.194130 0.968400 1.1927 76.32 -0.1553 0.0611 0.2164 1174.5814 0.139082 -418.026701 -418.018947 -418.018003 -418.058613 30.227 -1701.543364 -1711.786821 -1721.269737 -1585.068281 28249 gdb_28250 c1c2c([nH]c1O)CCO2 4.73830 1.209880 0.978990 1.6072 72.18 -0.1648 0.0536 0.2185 1147.7460 0.126375 -437.902772 -437.895118 -437.894174 -437.934720 29.331 -1636.047740 -1645.465395 -1654.355315 -1526.332811 28250 gdb_28251 [O-]C1=CC2=C(C[NH2+]C2)O1 4.56545 1.219280 0.985210 13.4634 84.54 -0.1263 -0.0149 0.1114 1141.5754 0.126449 -437.848180 -437.840845 -437.839901 -437.880144 28.215 -1601.790769 -1611.408599 -1620.298519 -1492.085880 28251 gdb_28252 c1c2c([nH]c1O)COC2 4.84418 1.167480 0.951990 2.6440 72.13 -0.1806 0.0566 0.2372 1166.3315 0.126054 -437.903569 -437.895677 -437.894733 -437.936116 29.308 -1636.547865 -1645.816172 -1654.706092 -1527.208814 28252 gdb_28253 c1c2c([nH]c1O)OCC2 4.72460 1.208320 0.975700 0.8246 71.28 -0.1556 0.0712 0.2268 1151.9910 0.125961 -437.902265 -437.894289 -437.893345 -437.934731 29.793 -1635.729593 -1644.945190 -1653.835110 -1526.339714 28253 gdb_28254 c1c2c([nH]c1O)OCO2 4.99516 1.254460 1.016320 1.7281 64.70 -0.1645 0.0400 0.2045 1078.2811 0.102348 -473.808710 -473.801452 -473.800508 -473.840167 27.802 -1440.689755 -1448.578171 -1456.282099 -1343.781658 28254 gdb_28255 c1c2c([nH]c1O)NCC2 4.62473 1.193770 0.966920 0.9719 75.75 -0.1559 0.0689 0.2248 1177.6547 0.138889 -418.026153 -418.018249 -418.017305 -418.058318 30.388 -1701.199489 -1711.348820 -1720.831736 -1584.883166 28255 gdb_28256 C1Cc2c(nc([nH]2)O)C1 4.59027 1.213860 0.979710 2.0400 75.06 -0.1877 0.0554 0.2432 1170.4523 0.139634 -418.060613 -418.053157 -418.052213 -418.092438 29.004 -1722.823449 -1733.253904 -1742.736820 -1606.293773 28256 gdb_28257 C1Cc2c(oc(n2)O)C1 4.63107 1.242290 0.999230 0.8917 71.00 -0.2068 0.0304 0.2372 1140.1114 0.127339 -437.929191 -437.922035 -437.921090 -437.960962 27.426 -1652.625900 -1662.356055 -1671.245347 -1542.799902 28257 gdb_28258 C1CNc2c1[nH]c(n2)O 4.76884 1.242500 1.003550 1.9862 71.71 -0.1666 0.0515 0.2181 1127.6142 0.128389 -434.096389 -434.089132 -434.088188 -434.127870 28.384 -1596.669040 -1606.335189 -1615.225109 -1486.300875 28258 gdb_28259 C1CNc2c1oc(n2)O 4.81087 1.270750 1.023190 1.3916 67.72 -0.1839 0.0290 0.2129 1098.0555 0.116081 -453.964097 -453.957159 -453.956215 -453.995440 26.800 -1525.925558 -1534.903329 -1543.200253 -1422.208360 28259 gdb_28260 C1COc2c1[nH]c(n2)O 4.82269 1.261260 1.015880 3.0501 67.50 -0.1779 0.0434 0.2212 1100.7187 0.115688 -453.971819 -453.964646 -453.963702 -454.003370 27.472 -1530.771182 -1539.601489 -1547.898413 -1427.184507 28260 gdb_28261 C1COc2c1oc(n2)O 4.86045 1.287180 1.032930 1.2788 63.59 -0.1945 0.0226 0.2171 1073.6270 0.103269 -473.838127 -473.831198 -473.830254 -473.869724 25.974 -1459.149188 -1467.244054 -1474.947982 -1362.328942 28261 gdb_28262 C1c2c(nc([nH]2)O)CN1 4.78807 1.211030 0.982570 2.4356 71.00 -0.1927 0.0507 0.2434 1142.8740 0.128353 -434.092168 -434.084718 -434.083774 -434.124168 28.387 -1594.020325 -1603.565364 -1612.455284 -1483.977836 28262 gdb_28263 C1c2c(nc([nH]2)O)CO1 4.94035 1.209870 0.983890 2.7951 67.72 -0.1992 0.0455 0.2448 1121.4437 0.115286 -453.969593 -453.962233 -453.961289 -454.001575 27.521 -1529.374347 -1538.087310 -1546.384234 -1426.058128 28263 gdb_28264 C1COc2c1nc([nH]2)O 4.80461 1.250000 1.005430 1.0241 66.95 -0.1719 0.0660 0.2379 1109.3251 0.115182 -453.967603 -453.960167 -453.959223 -453.999632 27.989 -1528.125605 -1536.790876 -1545.087800 -1424.838878 28264 gdb_28265 C1Oc2c(nc([nH]2)O)O1 5.09291 1.304390 1.052950 2.0436 60.09 -0.1765 0.0267 0.2031 1033.7018 0.091437 -489.873222 -489.866403 -489.865459 -489.904313 26.078 -1332.567445 -1339.842157 -1346.953089 -1241.807053 28265 gdb_28266 C1CNc2c1nc([nH]2)O 4.70347 1.236270 0.997510 1.8604 71.26 -0.1714 0.0601 0.2315 1133.8881 0.128119 -434.092802 -434.085412 -434.084468 -434.124497 28.611 -1594.418165 -1604.000855 -1612.890775 -1484.184287 28266 gdb_28267 C1CNc2c1nc(o2)O 4.77324 1.266800 1.017390 3.2378 67.57 -0.1817 0.0370 0.2186 1103.1064 0.115448 -453.958511 -453.951277 -453.950333 -453.990253 27.340 -1522.420293 -1531.212321 -1539.509245 -1418.953471 28267 gdb_28268 C1COc2c1nc(o2)O 4.82751 1.283040 1.026960 2.1046 63.06 -0.1890 0.0372 0.2263 1078.8313 0.102402 -473.832294 -473.824935 -473.823991 -473.864850 26.722 -1455.488928 -1463.313965 -1471.017893 -1359.270463 28268 gdb_28269 C1Oc2c(oc(n2)O)O1 5.14754 1.332580 1.072230 0.3949 56.19 -0.1898 0.0101 0.1999 1006.7665 0.078728 -509.736156 -509.729482 -509.728538 -509.767280 24.918 -1258.828235 -1265.305383 -1271.823319 -1174.826115 28269 gdb_28270 CC1=Cc2cccn2C1 4.94936 1.234330 1.000220 2.2131 90.03 -0.1789 -0.0057 0.1732 1181.5068 0.150109 -364.868613 -364.861115 -364.860171 -364.900361 29.511 -1887.621746 -1898.915653 -1908.991565 -1764.922401 28270 gdb_28271 CC1=Cc2cncn2C1 5.13181 1.229650 1.004350 4.3727 84.60 -0.1969 -0.0166 0.1803 1156.8677 0.139082 -380.925698 -380.918442 -380.917498 -380.957309 28.042 -1774.838925 -1785.395509 -1794.878425 -1658.430986 28271 gdb_28272 CC1=Cc2nccn2C1 5.03456 1.258650 1.019680 4.2232 84.11 -0.1972 -0.0184 0.1788 1146.6536 0.138870 -380.927713 -380.920423 -380.919479 -380.959349 28.194 -1776.103356 -1786.638605 -1796.121521 -1659.711104 28272 gdb_28273 CC1=Cc2c[nH]cc2C1 4.92355 1.185570 0.966860 1.3879 88.73 -0.1816 0.0162 0.1978 1209.6648 0.150123 -364.865841 -364.858225 -364.857281 -364.897528 30.366 -1885.882291 -1897.102152 -1907.178064 -1763.144668 28273 gdb_28274 CC1=Cc2cocc2C1 5.01320 1.183120 0.968630 1.5970 83.88 -0.2007 -0.0019 0.1988 1189.4342 0.137828 -384.733048 -384.725772 -384.724828 -384.764565 28.753 -1814.824426 -1825.369088 -1834.852004 -1698.717691 28274 gdb_28275 Cc1[nH]c2c[nH]cc2n1 5.25149 1.270200 1.029370 3.2156 79.91 -0.1781 0.0205 0.1986 1119.0573 0.127267 -396.982955 -396.975360 -396.974415 -397.014774 29.385 -1662.164037 -1671.618715 -1680.508008 -1552.263993 28275 gdb_28276 Cc1nc2c[nH]cc2o1 5.31515 1.299340 1.050910 2.1523 75.43 -0.1982 0.0054 0.2036 1087.8934 0.115231 -416.855137 -416.848020 -416.847076 -416.886580 27.531 -1594.228030 -1603.094105 -1611.391029 -1490.829607 28276 gdb_28277 Cc1[nH]c2cocc2n1 5.35682 1.267550 1.031600 3.6641 75.30 -0.1942 -0.0037 0.1906 1099.3144 0.114842 -416.847457 -416.840212 -416.839268 -416.879082 27.773 -1589.408761 -1598.194514 -1606.491438 -1486.124545 28277 gdb_28278 Cc1nc2cocc2o1 5.41987 1.296820 1.053280 1.4732 70.96 -0.2158 -0.0184 0.1974 1068.4017 0.102762 -436.718233 -436.711455 -436.710511 -436.749492 25.948 -1520.590476 -1528.780724 -1536.484652 -1423.814156 28278 gdb_28279 c1c2c(c[nH]1)oc(n2)N 5.37893 1.322030 1.062190 1.7378 71.40 -0.1866 0.0285 0.2151 1046.1565 0.104675 -432.908173 -432.901326 -432.900381 -432.939025 27.370 -1478.904426 -1487.050748 -1494.754048 -1381.512519 28279 gdb_28280 c1c2c(co1)nc([nH]2)N 5.40964 1.288100 1.042440 4.0189 71.64 -0.1900 0.0130 0.2030 1057.5589 0.104627 -432.900319 -432.893551 -432.892607 -432.931103 27.175 -1473.975970 -1482.171865 -1489.875793 -1376.541393 28280 gdb_28281 c1c2c(co1)oc(n2)N 5.48230 1.321350 1.065500 2.8148 67.31 -0.2042 0.0058 0.2100 1025.7982 0.092315 -452.773141 -452.766699 -452.765755 -452.803725 25.731 -1406.441569 -1413.953480 -1421.064412 -1315.619054 28281 gdb_28282 CC1=CN2C3CC3C2=C1 4.91594 1.231970 1.113840 1.5467 84.60 -0.1951 0.0227 0.2178 1133.9826 0.149271 -364.786129 -364.778724 -364.777779 -364.817900 29.330 -1835.862293 -1847.214559 -1857.289843 -1713.177381 28282 gdb_28283 CC1=CN2C3CC3C2=N1 4.98150 1.278850 1.157820 3.0460 79.54 -0.2109 0.0080 0.2189 1088.1764 0.137791 -380.846452 -380.839248 -380.838304 -380.878052 28.163 -1725.111347 -1735.700562 -1745.183478 -1608.696505 28283 gdb_28284 NC1=CN2C3CC3C2=C1 4.87754 1.260810 1.139640 2.0038 81.03 -0.1767 0.0214 0.1981 1084.4244 0.138532 -380.831139 -380.824005 -380.823061 -380.862335 29.105 -1715.502302 -1726.135442 -1735.618358 -1598.833946 28284 gdb_28285 NC1=CN2C3CC3C2=N1 4.94768 1.313850 1.188070 2.8492 76.17 -0.1851 0.0062 0.1913 1037.5910 0.127203 -396.895376 -396.888497 -396.887553 -396.926350 27.853 -1607.207426 -1617.111401 -1626.001321 -1496.777137 28285 gdb_28286 OC1=CN2C3CC3C2=C1 4.91350 1.261640 1.140110 1.8887 76.29 -0.1879 0.0159 0.2038 1059.7981 0.125947 -400.708914 -400.701950 -400.701006 -400.740025 28.120 -1651.075953 -1660.927217 -1669.817137 -1541.091823 28286 gdb_28287 OC1=CN2C3CC3C2=N1 4.99623 1.315230 1.189170 2.7355 71.45 -0.2000 -0.0011 0.1989 1013.4319 0.114944 -416.775990 -416.769422 -416.768477 -416.806760 26.510 -1544.562575 -1553.773152 -1562.069449 -1440.741839 28287 gdb_28288 CC1=Cn2cccc2C1 4.93431 1.233780 0.999150 1.9378 88.09 -0.1947 0.0033 0.1980 1183.0170 0.149866 -364.865753 -364.858271 -364.857327 -364.897416 29.695 -1885.827070 -1897.131017 -1907.206929 -1763.074387 28288 gdb_28289 CC1=Cn2ccnc2C1 5.03937 1.255760 1.017880 3.6407 82.49 -0.2075 -0.0089 0.1986 1148.6247 0.138496 -380.924533 -380.917245 -380.916301 -380.956084 28.453 -1774.107878 -1784.644381 -1794.127297 -1657.662287 28289 gdb_28290 Cc1cn2ccnc2o1 5.32241 1.337380 1.075970 4.4358 74.13 -0.2152 0.0088 0.2240 1070.7825 0.115021 -416.853192 -416.846257 -416.845312 -416.884447 26.754 -1593.007525 -1601.987806 -1610.284103 -1489.491130 28290 gdb_28291 CC1=Cn2cncc2C1 5.11670 1.229410 1.003500 4.2433 82.82 -0.2124 -0.0095 0.2029 1158.1090 0.138824 -380.922686 -380.915441 -380.914497 -380.954233 28.213 -1772.948868 -1783.512355 -1792.995271 -1656.500768 28291 gdb_28292 c1cn2cc(oc2n1)N 5.39579 1.355720 1.084990 5.0915 70.27 -0.2002 0.0276 0.2277 1031.8322 0.103977 -432.898142 -432.891263 -432.890319 -432.929248 26.791 -1472.609883 -1480.736125 -1488.440053 -1375.377364 28292 gdb_28293 Cc1cc2n(c1)C=CC2 4.94975 1.227060 0.995380 1.2828 87.90 -0.1928 0.0022 0.1950 1190.3990 0.149611 -364.863747 -364.856120 -364.855175 -364.895762 29.870 -1884.568287 -1895.781245 -1905.856530 -1762.036487 28293 gdb_28294 Cc1cn2c(n1)CC=C2 5.03857 1.271080 1.027910 2.9316 82.53 -0.2043 -0.0101 0.1942 1145.7537 0.138192 -380.925274 -380.917867 -380.916923 -380.957095 28.670 -1774.572862 -1785.034692 -1794.517608 -1658.296699 28294 gdb_28295 Cc1cn2cc[nH]c2n1 5.25607 1.305980 1.052880 3.1433 78.24 -0.1917 0.0289 0.2205 1102.5500 0.127008 -396.984695 -396.977247 -396.976302 -397.016394 28.771 -1663.255903 -1672.802825 -1681.692117 -1553.280558 28295 gdb_28296 Cc1cn2ccoc2n1 5.32216 1.321220 1.065440 3.8064 73.82 -0.2130 0.0059 0.2190 1078.2259 0.114818 -416.850145 -416.843142 -416.842198 -416.881553 26.935 -1591.095505 -1600.033116 -1608.330040 -1487.675119 28296 gdb_28297 c1c(cn2c1CC=C2)N 5.01452 1.238620 1.000760 1.3380 84.68 -0.1681 0.0058 0.1738 1151.3367 0.138730 -380.907546 -380.900077 -380.899133 -380.939119 29.837 -1763.448382 -1773.871307 -1783.354223 -1647.016597 28297 gdb_28298 c1c(nc2n1C=CC2)N 5.10670 1.286720 1.035680 2.5108 79.35 -0.1768 -0.0070 0.1698 1105.6805 0.127425 -396.972790 -396.965593 -396.964648 -397.004106 28.556 -1655.785408 -1665.489835 -1674.379127 -1545.569727 28298 gdb_28299 c1cn2cc(nc2[nH]1)N 5.32638 1.323050 1.061200 2.6276 75.02 -0.1709 0.0361 0.2070 1062.7491 0.116273 -413.032649 -413.025407 -413.024463 -413.063841 28.681 -1544.743298 -1553.530306 -1561.827230 -1440.827180 28299 gdb_28300 c1coc2n1cc(n2)N 5.39263 1.339710 1.074470 3.3849 70.84 -0.1845 0.0124 0.1969 1038.2026 0.104012 -432.898227 -432.891405 -432.890461 -432.929172 26.905 -1472.663222 -1480.825231 -1488.529159 -1375.329673 28300 gdb_28301 c1c(cn2c1CC=C2)O 5.04836 1.239660 1.001400 1.6886 79.42 -0.1794 0.0009 0.1803 1125.2109 0.126132 -400.785415 -400.778128 -400.777184 -400.816861 28.884 -1699.081019 -1708.729597 -1717.619517 -1589.307105 28301 gdb_28302 c1c(nc2n1C=CC2)O 5.14653 1.289870 1.037980 2.6939 74.21 -0.1906 -0.0129 0.1777 1079.1260 0.115215 -416.853690 -416.846869 -416.845925 -416.884678 27.218 -1593.320025 -1602.371842 -1610.668766 -1489.636085 28302 gdb_28303 c1cn2cc(nc2[nH]1)O 5.36898 1.326450 1.063660 3.5045 69.87 -0.1833 0.0312 0.2144 1036.4899 0.104085 -432.913640 -432.906773 -432.905829 -432.944520 27.319 -1482.335018 -1490.468789 -1498.172717 -1384.960681 28303 gdb_28304 c1coc2n1cc(n2)O 5.43680 1.343120 1.077040 3.0657 65.69 -0.1993 0.0066 0.2059 1012.1633 0.091817 -452.778679 -452.772226 -452.771282 -452.809327 25.514 -1409.916714 -1417.421722 -1424.532654 -1319.134360 28304 gdb_28305 Cc1cc2n(c1)CC=C2 4.95030 1.228510 0.996450 1.6211 89.46 -0.1813 -0.0083 0.1729 1188.6818 0.149938 -364.866113 -364.858497 -364.857553 -364.898178 29.656 -1886.052973 -1897.272834 -1907.348746 -1763.552549 28305 gdb_28306 Cc1cn2c(n1)C=CC2 5.03500 1.272580 1.028840 3.5130 84.06 -0.1969 -0.0212 0.1757 1144.6970 0.138646 -380.927910 -380.920549 -380.919605 -380.959721 28.369 -1776.226975 -1786.717671 -1796.200587 -1659.944538 28306 gdb_28307 c1c(cn2c1C=CC2)N 5.01617 1.239760 1.001670 1.6869 86.01 -0.1652 -0.0065 0.1588 1149.8176 0.139011 -380.909631 -380.902151 -380.901207 -380.941303 29.623 -1764.756738 -1775.172760 -1784.655676 -1648.387077 28307 gdb_28308 c1c(nc2n1CC=C2)N 5.10433 1.287890 1.036490 3.1059 81.04 -0.1739 -0.0190 0.1548 1104.8099 0.127864 -396.975461 -396.968301 -396.967357 -397.006799 28.246 -1657.461485 -1667.189129 -1676.079049 -1547.259609 28308 gdb_28309 c1c(cn2c1C=CC2)O 5.05039 1.240980 1.002430 1.6087 81.08 -0.1740 -0.0108 0.1632 1123.5730 0.126435 -400.787819 -400.780542 -400.779597 -400.819307 28.682 -1700.589551 -1710.244404 -1719.133697 -1590.841992 28309 gdb_28310 c1c(nc2n1CC=C2)O 5.14367 1.291450 1.038980 3.1035 76.09 -0.1858 -0.0248 0.1610 1078.0418 0.115661 -416.856663 -416.849883 -416.848938 -416.887660 26.922 -1595.185609 -1604.263154 -1612.559451 -1491.507317 28310 gdb_28311 Cc1c(cn2c1CC2)N 3.04553 1.455950 1.012500 1.7931 86.08 -0.1708 0.0494 0.2202 1183.8142 0.160753 -382.071385 -382.062649 -382.061705 -382.104626 32.858 -1865.916209 -1877.321185 -1887.990093 -1737.160148 28311 gdb_28312 Cc1c(cn2c1CC2)O 3.05847 1.457860 1.012660 2.0668 81.49 -0.1811 0.0461 0.2271 1162.1669 0.148038 -401.949411 -401.940730 -401.939786 -401.982837 31.993 -1801.647365 -1812.198301 -1822.274213 -1679.744957 28312 gdb_28313 Cc1cn2c(c1C)CC2 3.03067 1.422250 0.992750 1.6905 89.53 -0.1886 0.0597 0.2483 1229.1355 0.171304 -366.027519 -366.018387 -366.017443 -366.062100 33.195 -1986.994071 -1999.039734 -2010.301638 -1852.701497 28313 gdb_28314 Cc1cn2c(c1N)CC2 3.11211 1.436300 1.008060 1.3505 86.23 -0.1694 0.0521 0.2215 1191.7555 0.160767 -382.070115 -382.061312 -382.060368 -382.103533 32.824 -1865.119273 -1876.482206 -1887.151114 -1736.474280 28314 gdb_28315 Cc1cn2c(c1O)CC2 3.15603 1.432980 1.007760 1.3940 82.05 -0.1797 0.0506 0.2303 1173.7135 0.148021 -401.947884 -401.939154 -401.938210 -401.981422 32.016 -1800.689159 -1811.209347 -1821.285259 -1678.857031 28315 gdb_28316 c1c(c(c2n1CC2)N)O 3.20586 1.450110 1.024130 3.4015 77.49 -0.1802 0.0395 0.2197 1129.7099 0.138182 -417.994832 -417.986807 -417.985863 -418.027253 30.735 -1681.545280 -1691.618682 -1701.101598 -1565.389599 28316 gdb_28317 c1c(c(c2n1CC2)N)N 3.15119 1.461910 1.026950 1.3328 82.53 -0.1709 0.0471 0.2180 1148.1957 0.150254 -398.114992 -398.106519 -398.105575 -398.147966 32.234 -1744.675823 -1755.356654 -1765.432566 -1622.129590 28317 gdb_28318 NC1=CN2CCC2=C1O 3.17973 1.469030 1.032710 1.7266 78.56 -0.1739 0.0364 0.2103 1124.9744 0.137494 -417.991273 -417.982919 -417.981975 -418.023894 31.669 -1679.311975 -1689.178927 -1698.661843 -1563.281796 28318 gdb_28319 c1c(c(c2n1CC2)O)O 3.21648 1.468790 1.033150 2.4800 73.83 -0.1837 0.0395 0.2232 1103.7631 0.124958 -437.870027 -437.861877 -437.860933 -437.902546 30.655 -1615.499958 -1624.606368 -1633.496288 -1506.143337 28319 gdb_28320 Cc1cc2n(c1)CCC2 4.51381 1.175570 0.960080 1.9813 88.15 -0.1875 0.0554 0.2429 1265.0680 0.173945 -366.070941 -366.062852 -366.061908 -366.103593 31.153 -2014.241767 -2026.941921 -2038.203825 -1878.738728 28320 gdb_28321 Cc1cn2c(n1)CCC2 4.58036 1.216240 0.989100 3.5031 83.34 -0.2024 0.0441 0.2466 1220.9111 0.162665 -382.134297 -382.126417 -382.125473 -382.166796 29.922 -1905.394055 -1917.336179 -1928.005087 -1776.172382 28321 gdb_28322 Cc1cc2n(c1)CCN2 4.67629 1.196220 0.975950 2.5029 84.66 -0.1659 0.0622 0.2281 1227.8470 0.162456 -382.107708 -382.099724 -382.098780 -382.140108 30.831 -1888.709219 -1900.586082 -1911.254990 -1759.425422 28322 gdb_28323 Cc1cc2n(c1)CCO2 4.73269 1.211280 0.985850 2.7127 80.30 -0.1779 0.0548 0.2328 1201.7288 0.149756 -401.983269 -401.975379 -401.974435 -402.015735 29.868 -1822.893565 -1833.940861 -1844.016773 -1700.388748 28323 gdb_28324 Cc1cn2c(n1)OCC2 4.80443 1.258020 1.018850 4.5448 75.44 -0.1959 0.0450 0.2409 1156.9975 0.138611 -418.048641 -418.040981 -418.040036 -418.080967 28.484 -1715.310912 -1725.613354 -1735.095643 -1599.095617 28324 gdb_28325 c1c(cn2c1CCC2)N 4.57099 1.185680 0.964340 1.8405 84.70 -0.1663 0.0574 0.2236 1225.5203 0.163072 -382.114592 -382.106652 -382.105708 -382.146839 31.079 -1893.028991 -1904.933464 -1915.602372 -1763.649185 28325 gdb_28326 c1c(nc2n1CCC2)N 4.63717 1.230250 0.995710 3.0639 80.06 -0.1751 0.0454 0.2204 1180.2831 0.151942 -398.181825 -398.174162 -398.173218 -398.213821 29.744 -1786.614132 -1797.803245 -1807.879157 -1663.454195 28326 gdb_28327 c1c(cn2c1NCC2)N 4.73782 1.207810 0.981730 2.6268 81.06 -0.1538 0.0659 0.2198 1187.4036 0.151565 -398.151330 -398.143490 -398.142546 -398.183370 30.765 -1767.478245 -1778.556289 -1788.632201 -1644.345919 28327 gdb_28328 c1c(cn2c1OCC2)N 4.78950 1.225060 0.993720 2.5017 76.71 -0.1636 0.0586 0.2222 1159.9274 0.138935 -418.027072 -418.019369 -418.018425 -418.059103 29.762 -1701.776170 -1712.051630 -1721.534546 -1585.375761 28328 gdb_28329 c1c(nc2n1CCO2)N 4.86057 1.276210 1.029020 3.9780 71.89 -0.1729 0.0493 0.2221 1114.3910 0.127841 -434.095964 -434.088504 -434.087560 -434.127837 28.372 -1596.402349 -1605.941113 -1614.831033 -1486.280167 28329 gdb_28330 c1c(cn2c1CCC2)O 4.59850 1.186400 0.964730 2.1929 79.92 -0.1770 0.0524 0.2294 1198.8777 0.150522 -401.992886 -401.985158 -401.984213 -402.024941 30.117 -1828.928319 -1840.077271 -1850.152556 -1706.165596 28330 gdb_28331 c1c(nc2n1CCC2)O 4.66930 1.233000 0.997560 3.3025 75.33 -0.1886 0.0390 0.2276 1153.2060 0.139754 -418.063136 -418.055848 -418.054904 -418.094804 28.418 -1724.406655 -1734.942531 -1744.425447 -1607.778459 28331 gdb_28332 c1c(cn2c1NCC2)O 4.76704 1.208290 0.981860 2.7653 76.26 -0.1613 0.0618 0.2231 1161.1386 0.138981 -418.029573 -418.021903 -418.020959 -418.061500 29.836 -1703.345570 -1713.641738 -1723.124654 -1586.879900 28332 gdb_28333 c1c(nc2n1CCN2)O 4.84605 1.259570 1.018200 3.7683 71.56 -0.1731 0.0527 0.2258 1114.2306 0.128302 -434.102718 -434.095520 -434.094576 -434.134201 28.081 -1600.640545 -1610.343716 -1619.233636 -1490.273634 28333 gdb_28334 c1c(cn2c1OCC2)O 4.82094 1.225110 0.993360 2.1710 71.96 -0.1719 0.0548 0.2266 1134.2374 0.126296 -437.905065 -437.897502 -437.896558 -437.937037 28.855 -1637.486618 -1646.961376 -1655.851296 -1527.786750 28334 gdb_28335 c1c(nc2n1CCO2)O 4.89531 1.278610 1.030580 3.9011 67.23 -0.1853 0.0447 0.2300 1088.1244 0.115640 -453.976832 -453.969737 -453.968793 -454.008391 27.035 -1533.916885 -1542.796137 -1551.093061 -1430.335229 28335 gdb_28336 CC1=CC=C(C)C(=N)O1 3.13564 1.371840 0.965650 3.1198 87.16 -0.2028 -0.0355 0.1673 1221.9597 0.147660 -402.004360 -401.995767 -401.994823 -402.037395 32.445 -1836.128357 -1846.734514 -1856.810426 -1713.980593 28336 gdb_28337 Cc1ccc([nH]c1=O)C 3.13480 1.339610 0.949520 3.9721 85.43 -0.2050 -0.0275 0.1775 1234.4436 0.148634 -402.042954 -402.034355 -402.033411 -402.076069 32.251 -1860.346439 -1870.948831 -1881.024743 -1738.248876 28337 gdb_28338 Cc1ccc(oc1=O)C 3.17187 1.372850 0.969580 4.1273 81.70 -0.2226 -0.0466 0.1760 1202.5813 0.135392 -421.908836 -421.900334 -421.899390 -421.941904 31.499 -1788.457126 -1798.231834 -1807.714750 -1673.067633 28338 gdb_28339 CC1=CC=C(N)C(=N)O1 3.19456 1.393720 0.977060 2.2473 85.61 -0.1809 -0.0226 0.1583 1182.1393 0.137013 -418.057239 -418.048944 -418.048000 -418.089738 32.244 -1720.706234 -1730.610209 -1740.093125 -1604.599499 28339 gdb_28340 Cc1ccc(c(=O)[nH]1)N 3.19982 1.359030 0.960390 3.0471 83.89 -0.1815 -0.0150 0.1665 1194.6149 0.138110 -418.095503 -418.087278 -418.086334 -418.127929 31.954 -1744.717238 -1754.665139 -1764.148055 -1628.564695 28340 gdb_28341 Cc1ccc(c(=O)o1)N 3.22910 1.396880 0.981820 3.6924 80.17 -0.1955 -0.0350 0.1605 1162.0434 0.124843 -437.960474 -437.952318 -437.951374 -437.992913 31.212 -1672.256264 -1681.358910 -1690.248830 -1562.849443 28341 gdb_28342 Cc1ccc([nH]c1=O)N 3.16107 1.356600 0.955890 4.9872 82.68 -0.1908 -0.0153 0.1755 1196.6200 0.137716 -418.093019 -418.084614 -418.083669 -418.125712 32.194 -1743.158506 -1752.993455 -1762.475743 -1627.173508 28342 gdb_28343 CC1=CC=C(N)OC1=N 3.15426 1.395170 0.973830 4.2285 85.05 -0.1845 -0.0209 0.1637 1182.6877 0.136762 -418.057413 -418.049011 -418.048067 -418.090055 32.423 -1720.815421 -1730.652252 -1740.135168 -1604.798419 28343 gdb_28344 Cc1ccc(oc1=O)N 3.18935 1.394820 0.976830 4.8398 79.75 -0.1991 -0.0313 0.1678 1164.0409 0.124487 -437.963900 -437.955580 -437.954636 -437.996566 31.561 -1674.406110 -1683.405844 -1692.295764 -1565.141733 28344 gdb_28345 CC1=CC=C(O)C(=N)O1 3.24905 1.396880 0.982840 2.8732 79.92 -0.1979 -0.0328 0.1651 1156.2481 0.125005 -437.938445 -437.930571 -437.929627 -437.970656 30.391 -1658.432868 -1667.712472 -1676.602392 -1548.882975 28345 gdb_28346 Cc1ccc(c(=O)o1)O 3.27014 1.402210 0.987400 3.4444 74.47 -0.2148 -0.0464 0.1684 1136.4347 0.112852 -457.840191 -457.832450 -457.831505 -457.872358 29.384 -1609.048538 -1617.523047 -1625.819343 -1506.208598 28346 gdb_28347 Cc1ccc([nH]c1=O)O 3.17383 1.355480 0.955380 3.0975 77.48 -0.2000 -0.0212 0.1788 1173.7912 0.124643 -437.967880 -437.959374 -437.958429 -438.001087 31.372 -1676.903596 -1685.786613 -1694.675906 -1567.978701 28347 gdb_28348 CC1=CC=C(O)OC1=N 3.16351 1.397390 0.975020 2.0175 79.38 -0.1973 -0.0298 0.1675 1159.1065 0.124447 -437.935809 -437.927704 -437.926760 -437.968271 31.011 -1656.778755 -1665.913403 -1674.803323 -1547.386366 28348 gdb_28349 Cc1ccc(oc1=O)O 3.19928 1.396020 0.977750 2.7110 74.13 -0.2144 -0.0421 0.1723 1141.0282 0.112296 -457.842171 -457.834207 -457.833262 -457.874626 29.953 -1610.291005 -1618.625580 -1626.921877 -1507.631788 28349 gdb_28350 CC1=CN=C(C)C(=N)O1 3.16250 1.408580 0.986350 2.6865 83.32 -0.2200 -0.0553 0.1647 1186.5928 0.135580 -418.050554 -418.042040 -418.041096 -418.083657 31.638 -1716.511336 -1726.277887 -1735.760803 -1600.783617 28350 gdb_28351 Cc1cnc(c(=O)[nH]1)C 3.15902 1.376750 0.970340 3.8493 82.03 -0.2187 -0.0472 0.1715 1198.3605 0.136574 -418.088016 -418.079526 -418.078582 -418.121099 31.444 -1740.019079 -1749.800689 -1759.283605 -1624.278809 28351 gdb_28352 Cc1cnc(c(=O)o1)C 3.19401 1.411010 0.990610 2.9080 78.21 -0.2387 -0.0684 0.1703 1167.1160 0.123330 -437.952657 -437.944272 -437.943328 -437.985694 30.686 -1667.351026 -1676.309972 -1685.199892 -1558.319455 28352 gdb_28353 CC1=CN=C(N)C(=N)O1 3.21075 1.440680 1.000890 0.9013 80.72 -0.1966 -0.0352 0.1614 1144.1199 0.125144 -434.113968 -434.105640 -434.104696 -434.146630 31.523 -1607.700021 -1616.694107 -1625.584027 -1498.072943 28353 gdb_28354 Cc1cnc(c(=O)[nH]1)N 3.21506 1.405010 0.984030 2.0823 79.57 -0.1940 -0.0273 0.1667 1156.1049 0.126257 -434.150281 -434.142091 -434.141147 -434.182699 31.268 -1630.486755 -1639.567438 -1648.457358 -1520.706566 28354 gdb_28355 Cc1cnc(c(=O)o1)N 3.23976 1.444850 1.005710 1.7919 75.64 -0.2101 -0.0491 0.1609 1124.1721 0.112953 -454.014813 -454.006648 -454.005703 -454.047337 30.548 -1557.750304 -1565.958122 -1574.254419 -1454.774195 28355 gdb_28356 Cc1cnc([nH]c1=O)N 3.21365 1.392170 0.978010 3.6719 77.09 -0.2149 -0.0218 0.1931 1158.5804 0.126470 -434.158195 -434.150016 -434.149072 -434.190752 30.930 -1635.452861 -1644.540447 -1653.430367 -1525.759896 28356 gdb_28357 CC1=CN=C(N)OC1=N 3.20256 1.432950 0.996460 3.1312 78.99 -0.2075 -0.0268 0.1807 1145.0133 0.125519 -434.125158 -434.116923 -434.115979 -434.157713 31.260 -1614.721847 -1623.774291 -1632.664211 -1505.027626 28357 gdb_28358 Cc1cnc(oc1=O)N 3.23790 1.432430 0.999430 3.2552 73.70 -0.2233 -0.0382 0.1851 1126.4793 0.113093 -454.030583 -454.022333 -454.021389 -454.063285 30.496 -1567.646121 -1575.800601 -1584.097525 -1464.781709 28358 gdb_28359 CC1=CN=C(O)C(=N)N1 3.16635 1.408160 0.980650 2.5978 79.45 -0.1931 -0.0314 0.1617 1157.0735 0.126410 -434.122502 -434.114550 -434.113605 -434.154836 30.595 -1613.055183 -1622.285213 -1631.174505 -1503.222282 28359 gdb_28360 CC1=CN=C(O)C(=N)O1 3.17504 1.445070 0.999240 3.0234 75.67 -0.2143 -0.0479 0.1663 1127.3320 0.113067 -453.984941 -453.977082 -453.976138 -454.017386 29.625 -1539.005356 -1547.405191 -1555.702115 -1435.979673 28360 gdb_28361 Cc1cnc(c(=O)o1)O 3.20067 1.448600 1.003460 3.8403 70.49 -0.2309 -0.0622 0.1687 1108.1186 0.100873 -473.886452 -473.878750 -473.877805 -473.918758 28.676 -1489.473560 -1497.083362 -1504.786662 -1393.098218 28361 gdb_28362 CC1=CN=C(O)NC1=N 3.21067 1.395150 0.978360 2.5887 77.23 -0.2078 -0.0186 0.1893 1152.8068 0.126580 -434.132955 -434.125068 -434.124124 -434.165189 30.327 -1619.614534 -1628.885352 -1637.775272 -1509.718883 28362 gdb_28363 Cc1cnc([nH]c1=O)O 3.23363 1.398990 0.982390 2.7146 71.71 -0.2285 -0.0294 0.1991 1132.6715 0.114472 -454.040519 -454.032751 -454.031807 -454.072816 29.189 -1573.881051 -1582.337990 -1590.634914 -1470.762497 28363 gdb_28364 CC1=CN=C(O)OC1=N 3.23314 1.433090 0.999040 2.0095 73.57 -0.2235 -0.0378 0.1857 1122.3309 0.113626 -454.002301 -453.994524 -453.993579 -454.034599 29.291 -1549.898912 -1558.350203 -1566.646500 -1446.780985 28364 gdb_28365 Cc1cnc(oc1=O)O 3.24864 1.432810 1.000400 0.6670 68.29 -0.2438 -0.0532 0.1906 1104.9645 0.101103 -473.903594 -473.895848 -473.894904 -473.935961 28.575 -1500.230319 -1507.812511 -1515.516439 -1403.893255 28365 gdb_28366 CC1=NC=C(C)C(=N)O1 3.18290 1.402350 0.985260 1.5250 81.58 -0.2264 -0.0450 0.1814 1186.8029 0.135971 -418.064961 -418.056430 -418.055485 -418.098120 31.468 -1725.551859 -1735.307741 -1744.790030 -1609.859279 28366 gdb_28367 Cc1cnc([nH]c1=O)C 3.18419 1.369010 0.968850 2.4051 79.96 -0.2307 -0.0366 0.1941 1198.8372 0.136980 -418.101025 -418.092502 -418.091558 -418.134317 31.181 -1748.182343 -1757.943246 -1767.426162 -1632.573223 28367 gdb_28368 Cc1cnc(oc1=O)C 3.21980 1.402610 0.988910 2.2418 76.20 -0.2488 -0.0568 0.1920 1167.8749 0.123690 -437.968408 -437.959961 -437.959017 -438.001624 30.534 -1677.234921 -1686.154961 -1695.044881 -1568.315673 28368 gdb_28369 CC1=NC=C(N)C(=N)O1 3.25499 1.422940 0.997070 0.8421 80.42 -0.1984 -0.0322 0.1662 1147.2843 0.125279 -434.116542 -434.108323 -434.107379 -434.149113 31.302 -1609.315229 -1618.377714 -1627.267634 -1499.631048 28369 gdb_28370 Cc1[nH]c(=O)c(cn1)N 3.26384 1.386670 0.979970 1.5059 78.80 -0.1990 -0.0243 0.1747 1159.4961 0.126402 -434.152073 -434.143937 -434.142993 -434.184590 30.935 -1631.611251 -1640.725819 -1649.615739 -1521.893185 28370 gdb_28371 Cc1ncc(c(=O)o1)N 3.29026 1.425480 1.001610 2.1184 75.06 -0.2132 -0.0453 0.1679 1127.6150 0.113048 -454.018785 -454.010688 -454.009744 -454.051327 30.313 -1560.242770 -1568.493258 -1576.790182 -1457.277956 28371 gdb_28372 Cc1c(=O)[nH]c(cn1)N 3.18427 1.395130 0.977170 4.9928 79.73 -0.2034 -0.0372 0.1662 1160.7734 0.125594 -434.137436 -434.129136 -434.128192 -434.170133 31.359 -1622.426402 -1631.438059 -1640.327979 -1512.821288 28372 gdb_28373 CC1=NC=C(N)OC1=N 3.18091 1.433600 0.995080 4.1825 81.92 -0.1986 -0.0428 0.1558 1147.5010 0.124638 -434.102561 -434.094242 -434.093298 -434.135274 31.595 -1600.542026 -1609.541760 -1618.431680 -1490.946951 28373 gdb_28374 Cc1c(=O)oc(cn1)N 3.21234 1.434960 0.998580 4.2729 77.07 -0.2115 -0.0550 0.1565 1128.5859 0.112301 -454.006724 -453.998514 -453.997570 -454.039369 30.768 -1552.674384 -1560.853964 -1569.150888 -1449.774203 28374 gdb_28375 CC1=NC=C(O)C(=N)N1 3.20368 1.391660 0.976110 1.6015 78.19 -0.2000 -0.0232 0.1768 1159.9696 0.126108 -434.120982 -434.112852 -434.111908 -434.153592 30.815 -1612.101369 -1621.219702 -1630.109622 -1502.441661 28375 gdb_28376 CC1=NC=C(O)C(=N)O1 3.20682 1.428450 0.994330 2.1405 74.99 -0.2164 -0.0402 0.1762 1130.4715 0.112647 -453.984434 -453.976401 -453.975457 -454.017033 30.048 -1538.687209 -1546.977857 -1555.274781 -1435.758162 28376 gdb_28377 Cc1ncc(c(=O)o1)O 3.33110 1.430030 1.006750 1.6948 69.48 -0.2359 -0.0573 0.1786 1102.9618 0.100982 -473.896749 -473.889044 -473.888100 -473.929046 28.557 -1495.935020 -1503.542939 -1511.246867 -1399.554030 28377 gdb_28378 CC1=NC=C(O)NC1=N 3.17966 1.395480 0.975610 4.2200 79.50 -0.1961 -0.0307 0.1653 1155.9232 0.125214 -434.108770 -434.100621 -434.099677 -434.141225 31.304 -1604.438229 -1613.544640 -1622.434560 -1494.681257 28378 gdb_28379 CC1=NC=C(O)OC1=N 3.18935 1.435950 0.996180 2.6972 76.10 -0.2126 -0.0521 0.1605 1124.3528 0.112188 -453.979793 -453.971728 -453.970783 -454.012354 30.284 -1535.774939 -1544.045508 -1552.341804 -1432.822048 28379 gdb_28380 Cc1c(=O)oc(cn1)O 3.22108 1.436590 0.999590 1.9539 71.28 -0.2284 -0.0663 0.1621 1105.9015 0.100015 -473.883690 -473.875799 -473.874855 -473.916175 29.225 -1487.740380 -1495.231583 -1502.935511 -1391.477362 28380 gdb_28381 NC1=CC=C(N)C(=N)O1 3.21611 1.412690 0.983590 2.9782 82.73 -0.1659 -0.0145 0.1513 1145.2600 0.126107 -434.106243 -434.098076 -434.097132 -434.138492 32.112 -1602.852514 -1611.947629 -1620.837549 -1492.966275 28381 gdb_28382 c1cc([nH]c(=O)c1N)N 3.22669 1.372650 0.965770 4.2930 80.46 -0.1712 -0.0093 0.1619 1158.8317 0.127239 -434.142427 -434.134385 -434.133441 -434.174489 31.730 -1625.558299 -1634.731854 -1643.621774 -1515.554717 28382 gdb_28383 c1cc(oc(=O)c1N)N 3.24934 1.415000 0.987710 3.9688 77.53 -0.1780 -0.0270 0.1510 1125.7049 0.113904 -454.011110 -454.003078 -454.002134 -454.043270 31.147 -1555.426639 -1563.717915 -1572.014839 -1452.222116 28383 gdb_28384 NC1=CC=C([O-])C(=[NH2+])N1 3.21645 1.371740 0.967150 5.9511 82.10 -0.1652 -0.0184 0.1468 1157.1931 0.126429 -434.111874 -434.103666 -434.102722 -434.144370 31.707 -1606.386017 -1615.455405 -1624.345325 -1496.654773 28384 gdb_28385 NC1=CC=C(O)C(=N)O1 3.26801 1.417490 0.989690 4.1387 77.42 -0.1792 -0.0225 0.1568 1118.8994 0.113976 -453.987986 -453.980222 -453.979278 -454.019918 30.502 -1540.916120 -1549.375569 -1557.672493 -1437.568526 28385 gdb_28386 c1cc(oc(=O)c1O)N 3.28741 1.422540 0.993720 4.4438 72.21 -0.1922 -0.0353 0.1568 1099.4016 0.101771 -473.891499 -473.883870 -473.882926 -473.923336 29.593 -1492.640598 -1500.296208 -1508.000136 -1395.970954 28386 gdb_28387 c1cc([nH]c(=O)c1N)O 3.23924 1.371510 0.966210 2.0577 75.24 -0.1817 -0.0169 0.1648 1135.4804 0.114108 -454.017707 -454.009660 -454.008715 -454.049984 31.002 -1559.566315 -1567.848179 -1576.144476 -1456.435211 28387 gdb_28388 NC1=CC=C(O)OC1=N 3.22530 1.416090 0.985100 1.3504 77.10 -0.1757 -0.0216 0.1540 1121.1230 0.113588 -453.985096 -453.977154 -453.976210 -454.017191 30.985 -1539.102619 -1547.450372 -1555.747296 -1435.857309 28388 gdb_28389 c1cc(oc(=O)c1N)O 3.25940 1.417980 0.989190 2.4292 71.91 -0.1895 -0.0355 0.1540 1101.8768 0.101533 -473.889907 -473.882172 -473.881228 -473.921859 29.827 -1491.641604 -1499.230698 -1506.934626 -1395.044123 28389 gdb_28390 NC1=CN=C(N)C(=N)O1 3.23368 1.460010 1.008540 2.6834 78.42 -0.1799 -0.0304 0.1495 1107.6500 0.114381 -450.160936 -450.152918 -450.151973 -450.193129 31.171 -1488.568692 -1496.868126 -1505.164423 -1385.024687 28390 gdb_28391 c1c([nH]c(=O)c(n1)N)N 3.24157 1.419140 0.990000 3.2985 76.36 -0.1839 -0.0242 0.1598 1120.8247 0.115384 -450.196057 -450.188108 -450.187164 -450.228097 30.942 -1510.607436 -1518.950168 -1527.247092 -1406.967422 28391 gdb_28392 c1c(oc(=O)c(n1)N)N 3.26327 1.464150 1.012920 2.9953 73.82 -0.1900 -0.0445 0.1456 1087.9449 0.102102 -470.063015 -470.055140 -470.054196 -470.095092 30.278 -1439.393322 -1446.893937 -1454.597865 -1342.514090 28392 gdb_28393 NC1=CN=C(O)C(=N)N1 3.19511 1.425100 0.987390 3.4990 76.50 -0.1835 -0.0247 0.1588 1120.3137 0.115463 -450.169806 -450.162041 -450.161097 -450.201770 30.466 -1494.134697 -1502.592891 -1510.889815 -1390.446992 28393 gdb_28394 NC1=CN=C(O)C(=N)O1 3.19773 1.467390 1.007010 4.1852 73.58 -0.1937 -0.0391 0.1545 1089.8076 0.102005 -470.034083 -470.026365 -470.025420 -470.066229 29.656 -1421.238232 -1428.837365 -1436.540666 -1324.402298 28394 gdb_28395 c1c(oc(=O)c(n1)O)N 3.22513 1.470480 1.010910 4.7349 68.81 -0.2052 -0.0532 0.1520 1070.6922 0.089733 -489.937097 -489.929530 -489.928586 -489.969064 28.820 -1372.649582 -1379.454917 -1386.565849 -1282.438888 28395 gdb_28396 NC1=CN=C(O)OC1=N 3.30915 1.451270 1.009920 1.6614 71.47 -0.1955 -0.0293 0.1662 1084.4137 0.102872 -470.050653 -470.043140 -470.042196 -470.082450 29.189 -1431.636056 -1439.363829 -1447.067757 -1334.581121 28396 gdb_28397 c1c(c(=O)oc(n1)O)N 3.32121 1.454030 1.012380 1.1914 66.28 -0.2102 -0.0466 0.1637 1066.1198 0.090280 -489.950435 -489.942940 -489.941996 -489.982273 28.483 -1381.019297 -1387.869813 -1394.980745 -1290.727655 28397 gdb_28398 NC1=NC=C(N)C(=N)O1 3.27745 1.448710 1.006440 1.8645 76.90 -0.1834 -0.0215 0.1619 1108.2071 0.114875 -450.172480 -450.164556 -450.163612 -450.204540 30.921 -1495.812656 -1504.171076 -1512.468000 -1392.185192 28398 gdb_28399 c1c(c(=O)[nH]c(n1)N)N 3.29433 1.406230 0.987870 3.0507 75.16 -0.1875 -0.0169 0.1706 1121.4948 0.115887 -450.205918 -450.198082 -450.197137 -450.237855 30.554 -1516.795302 -1525.208943 -1533.505239 -1413.090655 28399 gdb_28400 c1c(c(=O)oc(n1)N)N 3.31171 1.450820 1.010540 2.3296 71.69 -0.1957 -0.0350 0.1607 1088.8434 0.102565 -470.076295 -470.068447 -470.067502 -470.108352 30.031 -1447.726641 -1455.244199 -1462.947500 -1350.834859 28400 gdb_28401 NC1=NC=C(O)C(=N)O1 3.22943 1.456500 1.004420 3.3121 71.94 -0.1981 -0.0258 0.1722 1090.3642 0.102051 -470.042082 -470.034298 -470.033354 -470.074155 29.936 -1426.257676 -1433.815394 -1441.519322 -1329.375934 28401 gdb_28402 NC1=[NH+]C=C([O-])C(=O)O1 3.18643 1.429250 0.987800 10.3493 71.70 -0.1755 -0.0293 0.1461 1089.3368 0.088424 -489.906630 -489.898524 -489.897580 -489.939316 30.079 -1353.531265 -1359.998373 -1367.109305 -1263.771751 28402 gdb_28403 NC1=NC=C(O)NC1=N 3.23987 1.420250 0.987970 2.7168 76.35 -0.1757 -0.0145 0.1612 1115.5875 0.114759 -450.169012 -450.161091 -450.160147 -450.200971 31.238 -1493.636455 -1501.996757 -1510.293681 -1389.945613 28403 gdb_28404 NC1=NC=C(O)OC1=N 3.24144 1.464230 1.009310 1.8222 72.88 -0.1895 -0.0376 0.1519 1083.9683 0.101582 -470.038918 -470.030955 -470.030010 -470.071225 30.291 -1424.272238 -1431.717632 -1439.420932 -1327.537333 28404 gdb_28405 c1c(oc(=O)c(n1)N)O 3.27160 1.467540 1.013770 0.7854 68.18 -0.2020 -0.0530 0.1490 1064.6381 0.089508 -489.940986 -489.933293 -489.932349 -489.972973 29.190 -1375.089965 -1381.816234 -1388.927166 -1284.891821 28405 gdb_28406 OC1=CC=C(O)C(=N)O1 3.27712 1.420560 0.990990 2.5370 72.03 -0.1904 -0.0304 0.1600 1095.1535 0.101454 -473.866269 -473.858725 -473.857781 -473.898069 29.331 -1476.808546 -1484.517494 -1492.221422 -1380.115684 28406 gdb_28407 c1cc(oc(=O)c1O)O 3.29656 1.424870 0.994860 2.2589 66.80 -0.2058 -0.0449 0.1609 1076.1776 0.089413 -493.769629 -493.762296 -493.761352 -493.801280 28.203 -1428.437015 -1435.389814 -1442.500746 -1338.388218 28407 gdb_28408 OC1=CN=C(O)C(=N)N1 3.20877 1.432090 0.990170 3.3143 71.19 -0.1904 -0.0275 0.1629 1094.7945 0.102934 -470.048723 -470.041202 -470.040258 -470.080509 29.395 -1430.424963 -1438.147717 -1445.851645 -1333.363126 28408 gdb_28409 OC1=CN=C(O)C(=N)O1 3.20708 1.470920 1.008410 2.3655 68.17 -0.2059 -0.0473 0.1586 1066.2661 0.089413 -489.911729 -489.904191 -489.903247 -489.943792 28.537 -1356.730934 -1363.554467 -1370.665399 -1266.580481 28409 gdb_28410 c1c(oc(=O)c(n1)O)O 3.23486 1.473330 1.012280 2.5293 63.36 -0.2202 -0.0631 0.1571 1047.5537 0.077323 -509.814604 -509.807313 -509.806368 -509.846400 27.472 -1308.055061 -1314.145036 -1320.662344 -1224.474627 28410 gdb_28411 OC1=NC=C(O)C(=N)O1 3.26131 1.458110 1.007610 3.0038 66.70 -0.2125 -0.0352 0.1774 1067.1298 0.090121 -489.919514 -489.912162 -489.911218 -489.951326 28.068 -1361.616091 -1368.556341 -1375.667273 -1271.308134 28411 gdb_28412 Cc1cc(ccc1N)N 3.01779 1.310260 0.920820 2.1043 89.71 -0.1699 0.0145 0.1844 1264.2870 0.161139 -382.143422 -382.134554 -382.133610 -382.176201 34.837 -1911.120075 -1922.442220 -1933.111128 -1782.074104 28412 gdb_28413 Cc1cc(ccc1O)N 3.02485 1.315620 0.923080 2.0645 84.71 -0.1803 0.0086 0.1890 1241.0037 0.148446 -402.022468 -402.013709 -402.012765 -402.055261 33.923 -1847.491290 -1857.993281 -1868.069193 -1725.191668 28413 gdb_28414 Cc1cc(cnc1C)N 3.01052 1.335220 0.936510 2.7601 88.75 -0.2019 -0.0055 0.1964 1259.9820 0.160273 -382.145587 -382.136703 -382.135759 -382.178638 34.016 -1912.478632 -1923.790737 -1934.459645 -1783.603344 28414 gdb_28415 Cc1cc(cnc1O)N 3.07591 1.358260 0.948690 2.2173 81.02 -0.1926 -0.0108 0.1819 1200.5186 0.137508 -418.084606 -418.076200 -418.075255 -418.117274 32.248 -1737.879273 -1747.713594 -1757.195882 -1621.878587 28415 gdb_28416 Cc1cc(ccc1N)O 3.03006 1.313410 0.922510 1.8846 84.60 -0.1816 0.0089 0.1906 1238.5692 0.148693 -402.022520 -402.013951 -402.013007 -402.055048 33.680 -1847.523920 -1858.145138 -1868.221050 -1725.058009 28416 gdb_28417 Cc1cc(ccc1O)O 3.03667 1.317480 0.924140 2.7891 79.71 -0.1944 0.0026 0.1969 1215.5585 0.136046 -421.901157 -421.892700 -421.891756 -421.933715 32.698 -1783.638484 -1793.441430 -1802.924346 -1667.928962 28417 gdb_28418 Cc1cc(cnc1C)O 3.02148 1.336540 0.937360 3.3002 83.52 -0.2194 -0.0127 0.2067 1235.1617 0.147836 -402.022814 -402.014192 -402.013248 -402.055712 32.760 -1847.708408 -1858.296367 -1868.372279 -1725.474675 28418 gdb_28419 Cc1cc(cnc1N)O 3.06069 1.354060 0.945260 3.1478 80.91 -0.1924 -0.0100 0.1824 1199.7714 0.137264 -418.078441 -418.070064 -418.069120 -418.110880 32.489 -1734.010680 -1743.863199 -1753.346115 -1617.866294 28419 gdb_28420 Cc1cc(cnc1O)O 3.08954 1.359930 0.949790 2.1824 76.16 -0.2068 -0.0174 0.1894 1175.4603 0.125016 -437.962171 -437.954022 -437.953078 -437.994657 31.087 -1673.321147 -1682.428185 -1691.318105 -1563.943818 28420 gdb_28421 Cc1cc(ncc1N)O 3.10504 1.347330 0.946300 2.5997 80.34 -0.1951 -0.0112 0.1840 1198.5119 0.137726 -418.084555 -418.076324 -418.075380 -418.116900 32.034 -1737.847270 -1747.791405 -1757.274321 -1621.643898 28421 gdb_28422 Cc1cc(ncc1O)O 3.11144 1.352950 0.948520 2.5793 75.65 -0.2079 -0.0179 0.1900 1175.9675 0.124976 -437.961939 -437.953790 -437.952846 -437.994343 31.139 -1673.175565 -1682.282603 -1691.172523 -1563.746780 28422 gdb_28423 Cc1ccc(c(c1)C)C 2.94750 1.283240 0.909070 0.3279 95.15 -0.2220 0.0105 0.2325 1337.9447 0.182515 -350.044901 -350.035433 -350.034489 -350.079764 35.205 -2146.505604 -2159.229604 -2171.084504 -2006.012614 28423 gdb_28424 Cc1ccc(nc1C)C 2.96395 1.347460 0.942480 1.5936 91.06 -0.2323 -0.0103 0.2220 1285.9354 0.170683 -366.098595 -366.089280 -366.088336 -366.132837 34.308 -2031.594900 -2043.525729 -2054.787633 -1897.089601 28424 gdb_28425 Cc1ccc(c(c1)N)C 3.02903 1.293290 0.917510 1.4985 92.58 -0.1939 0.0146 0.2085 1302.9116 0.171792 -366.096298 -366.087092 -366.086148 -366.130523 35.041 -2030.153512 -2042.152739 -2053.414643 -1895.637546 28425 gdb_28426 Cc1ccc(c(c1)O)C 3.05756 1.295480 0.920370 1.2836 87.77 -0.2106 0.0079 0.2185 1281.4679 0.159171 -385.974950 -385.965868 -385.964924 -386.009336 33.966 -1966.277489 -1977.465974 -1988.134882 -1838.600115 28426 gdb_28427 Cc1ccc(nc1O)C 3.10206 1.361390 0.957310 0.8222 84.04 -0.2206 -0.0121 0.2086 1228.0161 0.148236 -402.040540 -402.031864 -402.030919 -402.074020 32.351 -1858.831633 -1869.385707 -1879.460991 -1736.963110 28427 gdb_28428 Cc1ccc(c(c1)C)N 2.98634 1.297620 0.915730 1.4430 92.74 -0.1908 0.0133 0.2041 1302.6665 0.171826 -366.095588 -366.086386 -366.085442 -366.129709 35.006 -2029.707981 -2041.709718 -2052.971622 -1895.126753 28428 gdb_28429 Cc1ccc(c(n1)C)N 2.99839 1.364070 0.949460 2.5761 89.00 -0.2010 -0.0067 0.1943 1251.0439 0.160025 -382.148737 -382.139724 -382.138779 -382.182405 34.096 -1914.455285 -1925.686442 -1936.354722 -1785.967170 28429 gdb_28430 Cc1ccc(c(c1)N)N 3.09893 1.302540 0.925180 1.1326 89.59 -0.1826 0.0188 0.2015 1267.0134 0.161561 -382.146301 -382.137468 -382.136523 -382.179825 34.214 -1912.926674 -1924.270781 -1934.939062 -1784.348197 28430 gdb_28431 Cc1ccc(c(c1)O)N 3.11540 1.306440 0.926610 1.3727 85.47 -0.1843 0.0143 0.1987 1246.2208 0.148514 -402.024624 -402.015810 -402.014866 -402.058242 33.806 -1848.844199 -1859.311677 -1869.387589 -1727.062273 28431 gdb_28432 Cc1ccc(c(n1)O)N 3.14152 1.376920 0.963930 1.5093 81.90 -0.1935 -0.0048 0.1887 1193.3642 0.137481 -418.089192 -418.080807 -418.079863 -418.121986 32.282 -1740.757029 -1750.604528 -1760.087444 -1624.835409 28432 gdb_28433 Cc1ccc(cc1C)N 2.97542 1.298810 0.915160 1.3335 92.63 -0.1904 0.0138 0.2043 1297.9813 0.171994 -366.095006 -366.085993 -366.085049 -366.128079 35.023 -2029.342771 -2041.463107 -2052.725011 -1894.103914 28433 gdb_28434 Cc1ccc(cc1N)N 3.05822 1.308900 0.923570 1.1192 89.80 -0.1811 0.0233 0.2045 1263.2441 0.161288 -382.146577 -382.137815 -382.136871 -382.179169 34.853 -1913.099866 -1924.488527 -1935.157435 -1783.936551 28434 gdb_28435 Cc1ccc(cc1O)N 3.08784 1.311670 0.926760 1.1855 85.16 -0.1906 0.0177 0.2083 1241.4618 0.148678 -402.025610 -402.016993 -402.016049 -402.058202 33.782 -1849.462923 -1860.054020 -1870.129932 -1727.037172 28435 gdb_28436 Cc1ccc(nc1O)N 3.12550 1.384580 0.965950 1.8345 81.53 -0.1959 0.0007 0.1966 1187.1523 0.137791 -418.096716 -418.088429 -418.087485 -418.129280 32.116 -1745.478407 -1755.387402 -1764.870318 -1629.412460 28436 gdb_28437 Cc1ccc(c(c1)C)O 2.99675 1.301940 0.918010 1.5430 87.62 -0.2066 0.0066 0.2132 1279.4850 0.159184 -385.974244 -385.965152 -385.964208 -386.008750 33.952 -1965.834467 -1977.016678 -1987.685586 -1838.232395 28437 gdb_28438 Cc1ccc(c(n1)C)O 3.00591 1.369260 0.951870 0.8008 83.79 -0.2185 -0.0140 0.2045 1228.0109 0.147438 -402.026958 -402.018082 -402.017137 -402.060732 32.985 -1850.308805 -1860.737377 -1870.812662 -1728.624770 28438 gdb_28439 Cc1ccc(c(c1)N)O 3.10404 1.309190 0.926940 1.2427 85.12 -0.1860 0.0148 0.2007 1244.0930 0.148453 -402.024743 -402.015898 -402.014954 -402.058658 33.863 -1848.918873 -1859.366898 -1869.442810 -1727.323317 28439 gdb_28440 Cc1ccc(c(c1)O)O 3.15346 1.310640 0.931170 2.1632 80.07 -0.2020 0.0085 0.2105 1221.2511 0.135981 -421.904389 -421.895728 -421.894784 -421.938341 32.614 -1785.666593 -1795.341527 -1804.824443 -1670.831819 28440 gdb_28441 Cc1ccc(c(n1)O)O 3.16545 1.380940 0.967230 0.6705 76.42 -0.2109 -0.0122 0.1987 1169.5533 0.125111 -437.967923 -437.959813 -437.958869 -438.000519 30.993 -1676.930579 -1686.062090 -1694.952010 -1567.622276 28441 gdb_28442 Cc1ccc(cc1C)O 2.98708 1.301380 0.916700 1.0049 87.38 -0.2077 0.0074 0.2151 1272.6053 0.159608 -385.973638 -385.964923 -385.963979 -386.006501 33.740 -1965.454197 -1976.872978 -1987.541886 -1836.821127 28442 gdb_28443 Cc1ccc(cc1N)O 3.07180 1.311800 0.925330 1.1663 84.66 -0.1924 0.0176 0.2100 1237.6501 0.148869 -402.025589 -402.017114 -402.016170 -402.057978 33.622 -1849.449746 -1860.129949 -1870.205861 -1726.896610 28443 gdb_28444 Cc1ccc(cc1O)O 3.09931 1.313240 0.927750 1.4675 79.90 -0.2049 0.0110 0.2159 1216.2216 0.136306 -421.904004 -421.895669 -421.894725 -421.936427 32.469 -1785.425002 -1795.304504 -1804.787420 -1669.630767 28444 gdb_28445 Cc1ccc(nc1C)O 2.99854 1.375290 0.953940 1.4964 83.35 -0.2188 -0.0124 0.2064 1218.5956 0.148226 -402.038000 -402.029464 -402.028520 -402.071006 32.344 -1857.237760 -1867.879685 -1877.955597 -1735.071798 28445 gdb_28446 Cc1ccc(nc1N)O 3.09350 1.387800 0.964490 2.3133 80.89 -0.1980 0.0001 0.1981 1183.2020 0.137983 -418.096147 -418.088032 -418.087088 -418.128331 31.963 -1745.121354 -1755.138280 -1764.621196 -1628.816954 28446 gdb_28447 Cc1ccc(nc1O)O 3.13668 1.389330 0.968590 0.4996 76.21 -0.2118 -0.0085 0.2033 1161.5979 0.125713 -437.978271 -437.970347 -437.969403 -438.010626 30.478 -1683.424042 -1692.672270 -1701.562190 -1573.964509 28447 gdb_28448 Cc1cc(c(nc1)C)C 2.98339 1.318360 0.930080 2.1275 91.02 -0.2336 -0.0112 0.2223 1299.6824 0.170951 -366.096157 -366.086889 -366.085944 -366.130345 34.165 -2030.065034 -2042.025355 -2053.286632 -1895.525849 28448 gdb_28449 Cc1cnc(c(n1)C)C 2.99310 1.382760 0.962670 0.5809 87.39 -0.2355 -0.0347 0.2008 1250.1837 0.158725 -382.146857 -382.137652 -382.136708 -382.181030 33.451 -1913.275569 -1924.386243 -1935.055151 -1785.104345 28449 gdb_28450 Cc1cc(c(nc1)C)N 3.06491 1.329230 0.938770 2.9641 88.84 -0.2046 -0.0070 0.1975 1264.7685 0.160200 -382.147153 -382.138161 -382.137216 -382.180739 34.014 -1913.461311 -1924.705645 -1935.373925 -1784.921740 28450 gdb_28451 Cc1cnc(c(n1)N)C 3.08672 1.395730 0.973440 1.8956 85.43 -0.2137 -0.0265 0.1873 1214.4844 0.148400 -398.205188 -398.196398 -398.195454 -398.238487 33.091 -1801.274625 -1811.756535 -1821.832447 -1678.932332 28451 gdb_28452 Cc1cc(c(nc1)C)O 3.09167 1.331660 0.941680 1.0920 83.95 -0.2225 -0.0143 0.2082 1243.4154 0.147641 -402.025356 -402.016513 -402.015569 -402.058954 32.874 -1849.303536 -1859.752816 -1869.828728 -1727.509059 28452 gdb_28453 Cc1cnc(c(n1)O)C 3.12690 1.397960 0.977700 1.4120 80.76 -0.2321 -0.0357 0.1964 1192.7907 0.136218 -418.087069 -418.078541 -418.077596 -418.120352 31.499 -1739.424828 -1749.182593 -1758.664881 -1623.810059 28453 gdb_28454 Cc1cc(ncc1C)C 3.00567 1.310380 0.928210 2.3341 90.73 -0.2368 -0.0129 0.2240 1300.6278 0.170876 -366.097293 -366.087962 -366.087018 -366.131758 34.189 -2030.777884 -2042.698672 -2053.960576 -1896.412519 28454 gdb_28455 Cc1cc(c(cn1)C)O 3.11749 1.324330 0.940330 2.4545 83.28 -0.2377 -0.0017 0.2360 1243.5834 0.147908 -402.028643 -402.019857 -402.018913 -402.062284 32.669 -1851.366158 -1861.851206 -1871.927118 -1729.598664 28455 gdb_28456 Cc1cnc(nc1C)C 3.01823 1.375550 0.961730 2.2685 86.12 -0.2361 -0.0254 0.2107 1250.2409 0.158839 -382.153120 -382.143806 -382.142862 -382.188352 33.375 -1917.205657 -1928.247933 -1938.916841 -1789.698966 28456 gdb_28457 Cc1cnc(nc1N)C 3.11473 1.389450 0.972920 3.3107 83.59 -0.2268 -0.0110 0.2158 1213.8580 0.148682 -398.214609 -398.205723 -398.204779 -398.248421 33.019 -1807.186387 -1817.608056 -1827.683968 -1685.166007 28457 gdb_28458 Cc1cnc(nc1O)C 3.15563 1.391340 0.977230 1.3077 79.09 -0.2465 -0.0217 0.2248 1192.2054 0.136547 -418.096299 -418.087683 -418.086739 -418.130283 31.283 -1745.216736 -1754.919280 -1764.402196 -1630.041851 28458 gdb_28459 Cc1cnc(c(n1)C)N 3.02284 1.405780 0.971880 1.6550 85.51 -0.2116 -0.0277 0.1839 1213.7680 0.148432 -398.204147 -398.195369 -398.194425 -398.237414 33.054 -1800.621388 -1811.110828 -1821.186740 -1678.259015 28459 gdb_28460 Cc1cnc(c(n1)N)N 3.14091 1.413370 0.983690 1.6708 82.86 -0.1999 -0.0204 0.1795 1177.7110 0.138513 -414.261292 -414.252990 -414.252046 -414.293884 32.038 -1687.876218 -1697.775173 -1707.258089 -1571.467651 28460 gdb_28461 Cc1cnc(c(n1)O)N 3.16312 1.420110 0.986750 1.3148 78.61 -0.2034 -0.0241 0.1792 1156.2773 0.125750 -434.143285 -434.135114 -434.134169 -434.175788 31.337 -1626.096702 -1635.189308 -1644.078600 -1516.369851 28461 gdb_28462 Cc1cnc(cc1O)N 3.14974 1.346320 0.949490 1.6472 80.86 -0.2051 0.0043 0.2094 1201.2478 0.137559 -418.085825 -418.077498 -418.076554 -418.118221 32.381 -1738.644206 -1748.528101 -1758.011017 -1622.472838 28462 gdb_28463 Cc1cnc(nc1C)N 3.04566 1.404180 0.973090 1.1098 83.87 -0.2142 -0.0187 0.1955 1206.5809 0.148863 -398.215228 -398.206491 -398.205546 -398.248281 32.978 -1807.574815 -1818.089983 -1828.165268 -1685.078156 28463 gdb_28464 Cc1cnc(nc1N)N 3.14350 1.418250 0.984350 2.1105 81.06 -0.2039 -0.0005 0.2034 1170.5994 0.138657 -414.276680 -414.268325 -414.267380 -414.309028 32.582 -1697.532327 -1707.398023 -1716.880312 -1580.970647 28464 gdb_28465 Cc1cnc(nc1O)N 3.18148 1.420900 0.988670 1.3233 76.59 -0.2146 -0.0106 0.2040 1149.0511 0.126439 -434.158282 -434.150159 -434.149215 -434.190738 30.962 -1635.507455 -1644.630180 -1653.520100 -1525.751110 28465 gdb_28466 Cc1cc(c(nc1)O)C 3.04637 1.343630 0.943240 1.2349 83.76 -0.2196 -0.0132 0.2064 1238.6674 0.148361 -402.037415 -402.028730 -402.027786 -402.070927 32.287 -1856.870667 -1867.419093 -1877.495005 -1735.022224 28466 gdb_28467 Cc1cnc(c(n1)C)O 3.04616 1.411680 0.976250 0.7097 80.52 -0.2302 -0.0365 0.1938 1190.1530 0.136186 -418.086179 -418.077634 -418.076689 -418.119506 31.539 -1738.866345 -1748.613442 -1758.095730 -1623.279187 28467 gdb_28468 Cc1cc(c(nc1)O)N 3.13980 1.352640 0.951770 1.8725 81.42 -0.1959 -0.0052 0.1907 1203.8551 0.137636 -418.086905 -418.078535 -418.077591 -418.119662 32.221 -1739.321916 -1749.178827 -1758.661743 -1623.377078 28468 gdb_28469 Cc1cnc(c(n1)N)O 3.15534 1.422260 0.986940 1.1709 78.20 -0.2044 -0.0234 0.1810 1154.3079 0.125702 -434.143541 -434.135355 -434.134411 -434.176055 31.412 -1626.257344 -1635.340537 -1644.230457 -1516.537396 28469 gdb_28470 Cc1cc(c(nc1)O)O 3.18097 1.354610 0.955660 0.2217 76.26 -0.2130 -0.0128 0.2002 1181.5503 0.125270 -437.965595 -437.957488 -437.956544 -437.998182 30.912 -1675.469738 -1684.603131 -1693.493051 -1566.155787 28470 gdb_28471 Cc1cnc(c(n1)O)O 3.14233 1.430600 0.989060 1.2399 73.57 -0.2214 -0.0338 0.1875 1135.1556 0.113585 -454.020169 -454.012344 -454.011399 -454.052526 29.653 -1561.111243 -1569.532413 -1577.828710 -1458.030339 28471 gdb_28472 Cc1cc(ncc1C)O 3.04999 1.336550 0.940090 1.7732 83.01 -0.2223 -0.0130 0.2093 1232.1726 0.148677 -402.036825 -402.028429 -402.027485 -402.069504 32.127 -1856.500437 -1867.230213 -1877.306125 -1734.129279 28472 gdb_28473 Cc1cnc(cc1N)O 3.14074 1.348420 0.949590 2.9167 80.16 -0.2153 0.0035 0.2188 1196.4508 0.138110 -418.091499 -418.083386 -418.082442 -418.123634 31.972 -1742.204692 -1752.222874 -1761.705790 -1625.869544 28473 gdb_28474 Cc1cnc(cc1O)O 3.17051 1.350500 0.952730 2.6012 75.56 -0.2263 -0.0052 0.2210 1175.3011 0.125559 -437.968278 -437.960345 -437.959401 -438.000441 30.655 -1677.153344 -1686.395925 -1695.285845 -1567.573330 28474 gdb_28475 Cc1cnc(nc1C)O 3.07512 1.402960 0.975020 2.6691 78.41 -0.2402 -0.0309 0.2092 1183.6637 0.136980 -418.093104 -418.084820 -418.083876 -418.125866 31.047 -1743.211844 -1753.122722 -1762.605638 -1627.270144 28475 gdb_28476 Cc1cnc(nc1N)O 3.17342 1.418280 0.986640 3.2417 75.74 -0.2221 -0.0110 0.2112 1147.2378 0.126659 -434.155691 -434.147713 -434.146769 -434.187834 30.801 -1633.881579 -1643.095293 -1651.985213 -1523.928824 28476 gdb_28477 Cc1cnc(nc1O)O 3.19276 1.424670 0.991120 2.6758 71.17 -0.2374 -0.0232 0.2142 1125.2191 0.114442 -454.034979 -454.027272 -454.026328 -454.067208 29.109 -1570.404651 -1578.899868 -1587.196792 -1467.243426 28477 gdb_28478 Cc1c(ncc(n1)N)N 3.05072 1.426330 0.979830 1.9700 82.98 -0.1881 -0.0243 0.1638 1174.4834 0.137855 -414.256830 -414.248396 -414.247452 -414.289326 32.732 -1685.076273 -1694.892396 -1704.375312 -1568.607465 28478 gdb_28479 Cc1c(ncc(n1)N)O 3.07268 1.433520 0.984300 1.5908 78.12 -0.2006 -0.0316 0.1690 1150.5942 0.125512 -434.139503 -434.131277 -434.130333 -434.172091 31.404 -1623.723463 -1632.781556 -1641.671476 -1514.049950 28479 gdb_28480 Cc1c(cnc(n1)N)N 3.09243 1.416660 0.979410 2.4510 81.41 -0.1911 -0.0190 0.1722 1173.7149 0.138054 -414.261386 -414.252902 -414.251958 -414.293973 32.701 -1687.935204 -1697.719952 -1707.202868 -1571.523499 28480 gdb_28481 Cc1c(cnc(n1)N)O 3.09527 1.423370 0.981610 2.0639 76.48 -0.2030 -0.0254 0.1776 1151.1733 0.125269 -434.138801 -434.130366 -434.129422 -434.171543 31.847 -1623.282952 -1632.209895 -1641.099815 -1513.706075 28481 gdb_28482 Cc1c(ccc(n1)O)N 3.03585 1.389690 0.960040 2.4901 80.90 -0.1923 -0.0111 0.1813 1185.0233 0.137523 -418.085974 -418.077723 -418.076778 -418.118333 32.184 -1738.737705 -1748.669290 -1758.151579 -1622.543119 28482 gdb_28483 Cc1c(ccc(n1)O)O 3.03937 1.396130 0.962440 1.7256 76.05 -0.2067 -0.0175 0.1893 1162.2224 0.124794 -437.964416 -437.956251 -437.955307 -437.996906 31.210 -1674.729905 -1683.826903 -1692.716823 -1565.355086 28483 gdb_28484 Cc1c(ncc(n1)O)N 3.05952 1.432740 0.982760 2.3481 77.76 -0.2023 -0.0328 0.1695 1148.7228 0.125717 -434.138737 -434.130671 -434.129726 -434.170988 31.207 -1623.242791 -1632.401285 -1641.290578 -1513.357808 28484 gdb_28485 Cc1c(ncc(n1)O)O 3.08309 1.439700 0.987370 0.6383 73.10 -0.2174 -0.0407 0.1767 1124.9910 0.113396 -454.021066 -454.013210 -454.012266 -454.053434 29.810 -1561.674118 -1570.075836 -1578.372760 -1458.600117 28485 gdb_28486 Cc1c(cnc(n1)O)N 3.12158 1.416890 0.981640 3.6105 76.11 -0.2085 -0.0295 0.1789 1150.2116 0.125980 -434.140242 -434.132139 -434.131195 -434.172611 30.996 -1624.187192 -1633.322468 -1642.212388 -1514.376255 28486 gdb_28487 Cc1c(cnc(n1)O)O 3.12399 1.423860 0.984090 2.3603 71.36 -0.2243 -0.0367 0.1876 1127.7428 0.113267 -454.017233 -454.009224 -454.008279 -454.049686 30.039 -1559.268876 -1567.574585 -1575.870882 -1456.248214 28487 gdb_28488 Cc1cc(ncc1N)C 3.05193 1.324160 0.935100 2.9223 88.44 -0.2030 -0.0073 0.1957 1265.7877 0.160168 -382.147033 -382.137972 -382.137028 -382.180988 33.973 -1913.386010 -1924.587046 -1935.255954 -1785.077990 28488 gdb_28489 Cc1c(cnc(n1)C)N 3.06030 1.391730 0.969080 3.2668 84.25 -0.2156 -0.0228 0.1928 1215.5624 0.148152 -398.202353 -398.193361 -398.192417 -398.236716 33.164 -1799.495637 -1809.850790 -1819.926702 -1677.821014 28489 gdb_28490 Cc1ncc(c(n1)N)N 3.18652 1.399410 0.981320 3.2775 81.03 -0.2081 -0.0091 0.1989 1178.8712 0.138377 -414.262402 -414.253919 -414.252974 -414.295543 32.139 -1688.572753 -1698.358129 -1707.840417 -1572.508689 28490 gdb_28491 Cc1cc(c(cn1)N)O 3.18202 1.334350 0.946530 2.8805 81.17 -0.1983 0.0018 0.2001 1209.0991 0.137036 -418.077030 -418.068410 -418.067466 -418.110550 32.614 -1733.125265 -1742.825299 -1752.308215 -1617.659216 28491 gdb_28492 Cc1ncc(c(n1)O)N 3.20462 1.406420 0.984320 2.3211 77.14 -0.2099 -0.0162 0.1937 1157.6421 0.125764 -434.143777 -434.135475 -434.134530 -434.176824 31.227 -1626.405437 -1635.415838 -1644.305131 -1517.019950 28492 gdb_28493 Cc1c(cc(cn1)N)N 3.09403 1.346230 0.945280 3.5712 86.33 -0.1900 0.0019 0.1919 1225.2682 0.149523 -398.196699 -398.188084 -398.187140 -398.229211 33.880 -1795.947701 -1806.539425 -1816.615337 -1673.111559 28493 gdb_28494 Cc1c(cc(cn1)N)O 3.12108 1.349170 0.948400 1.6463 81.56 -0.2008 -0.0049 0.1959 1203.7140 0.136965 -418.075411 -418.066951 -418.066007 -418.107946 32.732 -1732.109328 -1741.909763 -1751.392679 -1616.025183 28494 gdb_28495 Cc1c(nc(cn1)N)C 3.01826 1.406950 0.971850 1.4965 85.36 -0.2104 -0.0259 0.1844 1208.8937 0.148278 -398.202927 -398.194145 -398.193200 -398.236063 33.186 -1799.855827 -1810.342757 -1820.418042 -1677.411251 28495 gdb_28496 Cc1c(nc(cn1)N)N 3.11161 1.420640 0.982750 2.4109 83.20 -0.1940 -0.0147 0.1793 1173.4428 0.137924 -414.261233 -414.252841 -414.251897 -414.293617 32.853 -1687.839195 -1697.681674 -1707.164590 -1571.300106 28496 gdb_28497 Cc1c(nc(cn1)N)O 3.14925 1.423200 0.986880 2.7341 78.55 -0.2060 -0.0238 0.1822 1152.0221 0.125619 -434.142828 -434.134623 -434.133679 -434.175420 31.350 -1625.809931 -1634.881201 -1643.771121 -1516.138928 28497 gdb_28498 Cc1cc(ncc1O)C 3.06128 1.328690 0.937320 3.4745 83.39 -0.2198 -0.0145 0.2054 1243.1472 0.147526 -402.024164 -402.015231 -402.014287 -402.058033 32.956 -1848.555545 -1858.948349 -1869.024261 -1726.931123 28498 gdb_28499 Cc1c(cnc(n1)C)O 3.06644 1.397000 0.971340 2.7056 79.10 -0.2353 -0.0307 0.2046 1193.1347 0.135530 -418.078990 -418.070129 -418.069184 -418.113353 32.088 -1734.355182 -1743.903987 -1753.386275 -1619.418124 28499 gdb_28500 Cc1ncc(c(n1)N)O 3.19946 1.406520 0.983350 2.9242 76.67 -0.2137 -0.0108 0.2029 1155.9022 0.125225 -434.140269 -434.131762 -434.130818 -434.173448 31.891 -1624.204135 -1633.085897 -1641.975817 -1514.901480 28500 gdb_28501 Cc1cc(c(cn1)O)O 3.22829 1.337550 0.951270 2.0303 75.72 -0.2221 -0.0049 0.2172 1184.2956 0.124535 -437.956375 -437.947910 -437.946966 -437.990468 31.351 -1669.684105 -1678.592850 -1687.482770 -1561.315183 28501 gdb_28502 Cc1ncc(c(n1)O)O 3.22791 1.410280 0.987460 2.3304 71.80 -0.2305 -0.0244 0.2061 1134.4586 0.113328 -454.020906 -454.012849 -454.011905 -454.053858 29.985 -1561.573717 -1569.849305 -1578.146229 -1458.866181 28502 gdb_28503 Cc1c(cc(cn1)O)N 3.10459 1.347720 0.946100 4.1639 81.18 -0.2009 -0.0049 0.1960 1200.5470 0.137086 -418.073949 -418.065594 -418.064650 -418.106304 32.641 -1731.191909 -1741.058233 -1750.541150 -1614.994813 28503 gdb_28504 Cc1c(cc(cn1)O)O 3.13170 1.350720 0.949310 2.3516 76.40 -0.2154 -0.0122 0.2032 1179.0662 0.124559 -437.952472 -437.944285 -437.943341 -437.984848 31.425 -1667.234937 -1676.318130 -1685.208050 -1557.788582 28504 gdb_28505 Cc1c(nc(cn1)O)C 3.02652 1.412280 0.974520 1.8597 79.99 -0.2304 -0.0359 0.1945 1183.6056 0.136212 -418.084122 -418.075709 -418.074765 -418.117064 31.500 -1737.575559 -1747.405487 -1756.888403 -1621.746810 28505 gdb_28506 Cc1c(nc(cn1)O)N 3.12113 1.425940 0.985440 3.1648 77.88 -0.2079 -0.0241 0.1838 1148.2376 0.125828 -434.142323 -434.134294 -434.133350 -434.174497 31.219 -1625.493039 -1634.674750 -1643.564670 -1515.559737 28506 gdb_28507 Cc1c(nc(cn1)O)O 3.15962 1.427720 0.989360 2.3979 73.24 -0.2228 -0.0338 0.1890 1127.1918 0.113502 -454.022857 -454.015019 -454.014074 -454.055241 29.695 -1562.797987 -1571.211000 -1579.507296 -1459.734026 28507 gdb_28508 c1cc(c(cc1O)N)O 3.15146 1.323980 0.933170 1.6805 77.10 -0.1806 0.0137 0.1943 1180.3544 0.125324 -437.952049 -437.943809 -437.942865 -437.984160 32.635 -1666.969501 -1676.019436 -1684.909356 -1557.356856 28508 gdb_28509 c1c(cnc(c1N)N)O 3.17752 1.359370 0.955160 3.5292 78.09 -0.1855 -0.0026 0.1829 1164.4783 0.126947 -434.128899 -434.120877 -434.119933 -434.160870 31.760 -1617.069358 -1626.255462 -1635.145382 -1507.008672 28509 gdb_28510 c1c(cnc(c1N)O)O 3.18534 1.369010 0.958330 3.0013 73.67 -0.1905 -0.0073 0.1832 1140.9545 0.114261 -454.011981 -454.004108 -454.003164 -454.043832 31.072 -1555.973199 -1564.364249 -1572.661173 -1452.574776 28510 gdb_28511 c1c(c(cnc1O)O)N 3.24116 1.361060 0.959150 2.4201 72.77 -0.2007 0.0002 0.2010 1139.0403 0.114478 -454.017032 -454.009191 -454.008247 -454.048862 30.970 -1559.142747 -1567.553878 -1575.850802 -1455.731146 28511 gdb_28512 c1cc(c(cc1N)N)N 3.13368 1.315370 0.930520 1.1286 86.42 -0.1673 0.0236 0.1909 1228.6023 0.150829 -398.194817 -398.186296 -398.185352 -398.227171 34.120 -1794.766729 -1805.417439 -1815.493351 -1671.831441 28512 gdb_28513 c1cc(c(cc1N)O)N 3.14407 1.319420 0.931430 2.5656 82.27 -0.1666 0.0185 0.1852 1208.4918 0.137833 -418.072267 -418.063760 -418.062816 -418.104605 33.679 -1730.136439 -1739.907382 -1749.390298 -1613.928675 28513 gdb_28514 c1cc(nc(c1N)O)N 3.16334 1.397390 0.971300 2.2335 78.89 -0.1742 0.0017 0.1759 1154.3423 0.126963 -434.142459 -434.134394 -434.133450 -434.174460 32.008 -1625.578380 -1634.737501 -1643.627421 -1515.536519 28514 gdb_28515 c1cc(c(cc1N)N)O 3.13698 1.322410 0.932120 0.3561 82.00 -0.1710 0.0195 0.1904 1205.7626 0.137778 -418.073328 -418.064822 -418.063878 -418.105636 33.798 -1730.802226 -1740.573797 -1750.056713 -1614.575637 28515 gdb_28516 c1cc(c(cc1N)O)O 3.18882 1.324270 0.936630 2.1694 77.05 -0.1809 0.0141 0.1950 1182.6629 0.125250 -437.953284 -437.944912 -437.943967 -437.985743 32.572 -1667.744474 -1676.711578 -1685.600871 -1558.350203 28516 gdb_28517 c1cc(nc(c1O)O)N 3.18729 1.402310 0.974730 1.9557 73.64 -0.1867 -0.0041 0.1826 1130.2347 0.114515 -454.021809 -454.014017 -454.013072 -454.053583 30.890 -1562.140357 -1570.582236 -1578.878532 -1458.693616 28517 gdb_28518 c1cc(c(cc1O)N)N 3.14721 1.316940 0.931500 2.0373 81.33 -0.1770 0.0179 0.1949 1203.1505 0.138388 -418.073582 -418.065332 -418.064387 -418.105734 32.951 -1730.961614 -1740.893826 -1750.376115 -1614.637133 28518 gdb_28519 c1cc(c(cc1O)O)N 3.15733 1.320700 0.932200 2.3990 77.17 -0.1767 0.0128 0.1896 1183.2075 0.125338 -437.950690 -437.942429 -437.941485 -437.982841 32.574 -1666.116716 -1675.153473 -1684.043393 -1556.529172 28519 gdb_28520 c1cc(nc(c1N)N)O 3.16082 1.396570 0.971840 2.3028 77.90 -0.1838 0.0004 0.1842 1149.0003 0.127515 -434.143503 -434.135668 -434.134724 -434.175350 31.271 -1626.233499 -1635.536948 -1644.426868 -1516.095002 28520 gdb_28521 c1cc(nc(c1N)O)O 3.17431 1.402930 0.974030 1.5545 73.63 -0.1863 -0.0063 0.1799 1128.5115 0.114808 -454.024527 -454.016818 -454.015874 -454.056288 30.517 -1563.845927 -1572.339889 -1580.636813 -1460.391028 28521 gdb_28522 c1c(nc(c(n1)N)N)N 3.17285 1.434430 0.992070 1.3785 80.24 -0.1805 -0.0137 0.1668 1138.2700 0.127851 -430.314542 -430.306547 -430.305603 -430.346456 31.838 -1572.686901 -1581.889321 -1590.779241 -1462.230257 28522 gdb_28523 c1c(nc(c(n1)N)O)N 3.18533 1.441740 0.994440 2.4244 76.00 -0.1825 -0.0193 0.1632 1117.7781 0.115144 -450.195068 -450.187218 -450.186274 -450.226903 31.042 -1509.986829 -1518.391685 -1526.688609 -1406.218176 28523 gdb_28524 c1c(c(cnc1N)N)O 3.21545 1.353270 0.954460 3.2040 78.13 -0.1795 0.0042 0.1837 1168.8178 0.126679 -434.131225 -434.123049 -434.122105 -434.163317 32.244 -1618.528944 -1627.618411 -1636.508331 -1508.544186 28524 gdb_28525 c1c(c(nc(n1)N)O)N 3.23159 1.432690 0.994430 1.0537 74.01 -0.1883 -0.0108 0.1775 1116.4808 0.115605 -450.202577 -450.194703 -450.193759 -450.234509 30.800 -1514.698794 -1523.088590 -1531.385514 -1410.991010 28525 gdb_28526 c1c(cnc(c1N)O)N 3.17092 1.367460 0.957350 1.8892 78.44 -0.1810 -0.0011 0.1798 1165.8380 0.126809 -434.134504 -434.126401 -434.125457 -434.166514 32.167 -1620.586546 -1629.721822 -1638.611742 -1510.550332 28526 gdb_28527 c1c(nc(c(n1)O)N)N 3.18315 1.444510 0.995160 0.6529 75.60 -0.1846 -0.0167 0.1678 1114.8973 0.115059 -450.196876 -450.189003 -450.188059 -450.228688 31.273 -1511.121366 -1519.511788 -1527.808712 -1407.338280 28527 gdb_28528 c1c(cnc(c1O)O)N 3.21428 1.369940 0.961540 1.4583 73.40 -0.1921 -0.0081 0.1839 1143.2711 0.114416 -454.013468 -454.005624 -454.004680 -454.045324 30.892 -1556.906305 -1565.315553 -1573.612477 -1453.511019 28528 gdb_28529 c1c(nc(c(n1)O)O)N 3.16647 1.453540 0.997120 2.5871 71.04 -0.1964 -0.0270 0.1695 1096.0323 0.102860 -470.073027 -470.065495 -470.064551 -470.104695 29.598 -1445.675942 -1453.391793 -1461.095721 -1348.540059 28529 gdb_28530 c1c(c(cnc1O)N)N 3.22790 1.353900 0.957160 2.6654 76.93 -0.1970 0.0032 0.2002 1162.1261 0.127622 -434.138970 -434.131139 -434.130194 -434.170821 31.196 -1623.389001 -1632.694959 -1641.584252 -1513.253014 28530 gdb_28531 c1c(c(cnc1O)N)O 3.23761 1.358900 0.958190 2.1759 72.94 -0.1920 -0.0035 0.1885 1141.9714 0.114627 -454.014926 -454.007140 -454.006196 -454.046752 30.678 -1557.821213 -1566.266857 -1574.563781 -1454.407102 28531 gdb_28532 c1c(c(nc(n1)O)N)N 3.25176 1.425670 0.994590 3.4601 72.75 -0.2049 -0.0118 0.1931 1113.3625 0.116200 -450.201889 -450.194243 -450.193299 -450.233680 29.986 -1514.267068 -1522.799936 -1531.096860 -1410.470805 28532 gdb_28533 c1c(c(nc(n1)O)O)N 3.24174 1.437890 0.997190 3.3365 68.73 -0.2041 -0.0215 0.1826 1092.0948 0.103471 -470.080118 -470.072619 -470.071675 -470.111815 29.154 -1450.125608 -1457.862167 -1465.566095 -1353.007923 28533 gdb_28534 c1cc(nc(c1O)N)O 3.16916 1.403870 0.973560 2.2088 73.79 -0.1864 -0.0022 0.1843 1126.3637 0.114332 -454.021275 -454.013424 -454.012480 -454.053117 31.051 -1561.805268 -1570.210123 -1578.507047 -1458.401197 28534 gdb_28535 c1c(nc(c(n1)O)N)O 3.19580 1.450430 0.998220 2.2249 70.64 -0.1971 -0.0251 0.1719 1089.3882 0.102878 -470.078318 -470.070793 -470.069849 -470.109907 29.765 -1448.996092 -1456.716335 -1464.420263 -1351.810636 28535 gdb_28536 c1c(c(nc(n1)O)N)O 3.26784 1.433390 0.996670 3.3153 68.67 -0.2079 -0.0132 0.1947 1090.2790 0.102924 -470.079511 -470.071770 -470.070826 -470.111359 29.904 -1449.744710 -1457.329412 -1465.033340 -1352.721779 28536 gdb_28537 c1c(c(nc(n1)N)N)O 3.23416 1.432850 0.994010 2.2130 73.74 -0.1915 -0.0037 0.1878 1113.9532 0.114988 -450.200141 -450.192045 -450.191101 -450.232180 31.611 -1513.170183 -1521.420671 -1529.717595 -1409.529541 28537 gdb_28538 c1c(c(cnc1N)O)O 3.26841 1.357560 0.960020 1.3826 72.86 -0.1962 -0.0003 0.1959 1142.9481 0.114122 -454.011911 -454.003871 -454.002927 -454.044084 31.120 -1555.929273 -1564.215530 -1572.512454 -1452.732908 28538 gdb_28539 c1c(c(nc(n1)N)O)O 3.25480 1.437800 0.997880 2.4867 68.97 -0.2024 -0.0172 0.1852 1092.8485 0.103075 -470.080497 -470.072867 -470.071923 -470.112213 29.764 -1450.363434 -1458.017789 -1465.721717 -1353.257671 28539 gdb_28540 c1c(cnc(c1O)N)O 3.18742 1.363440 0.955800 3.9539 73.98 -0.1855 -0.0063 0.1791 1144.6832 0.113794 -454.005099 -453.997053 -453.996109 -454.037119 31.434 -1551.654682 -1559.937173 -1568.234097 -1448.362308 28540 gdb_28541 c1c(nc(c(n1)N)N)O 3.18306 1.440460 0.994940 2.7478 75.04 -0.1930 -0.0223 0.1706 1112.7620 0.115685 -450.196007 -450.188364 -450.187420 -450.227695 30.326 -1510.576060 -1519.110810 -1527.407734 -1406.715163 28541 gdb_28542 c1c(nc(c(n1)N)O)O 3.19634 1.447350 0.997140 2.4671 70.77 -0.1950 -0.0276 0.1674 1092.4225 0.102907 -470.075871 -470.068356 -470.067412 -470.107481 29.620 -1447.460578 -1455.187096 -1462.891024 -1350.288299 28542 gdb_28543 c1cc(c(cc1O)O)O 3.20257 1.325940 0.937700 1.4035 72.14 -0.1933 0.0077 0.2011 1157.3534 0.112851 -457.831946 -457.823869 -457.822925 -457.864162 31.326 -1603.874726 -1612.138392 -1620.435316 -1501.065534 28543 gdb_28544 c1cc(nc(c1O)O)O 3.19817 1.407700 0.977460 1.7041 68.61 -0.2009 -0.0127 0.1883 1104.6895 0.102357 -473.903409 -473.895968 -473.895024 -473.934966 29.351 -1500.114230 -1507.887812 -1515.591740 -1403.268884 28544 gdb_28545 c1c(cnc(c1O)O)O 3.22728 1.371610 0.962530 1.0952 68.63 -0.2046 -0.0149 0.1896 1118.5480 0.101928 -473.890877 -473.883289 -473.882345 -473.922561 29.693 -1492.250287 -1499.931625 -1507.635553 -1395.484635 28545 gdb_28546 c1c(nc(c(n1)O)O)O 3.17845 1.459080 1.000020 1.3993 66.04 -0.2112 -0.0361 0.1752 1070.8619 0.090679 -489.953469 -489.946293 -489.945348 -489.984911 28.058 -1382.923159 -1389.973851 -1397.084155 -1292.383023 28546 gdb_28547 c1c(c(cnc1O)O)O 3.27152 1.362680 0.961990 2.7337 68.10 -0.2080 -0.0103 0.1977 1117.9993 0.102107 -473.893345 -473.885795 -473.884851 -473.925008 29.540 -1493.798980 -1501.504163 -1509.208091 -1397.020149 28547 gdb_28548 c1c(c(nc(n1)O)O)O 3.26450 1.442740 1.000550 3.7693 63.85 -0.2218 -0.0288 0.1930 1068.8495 0.090973 -489.957371 -489.950120 -489.949176 -489.988880 28.027 -1385.371700 -1392.375328 -1399.486260 -1294.873607 28548 gdb_28549 Cc1ccc(n1C=O)C 2.32331 1.733320 1.005030 2.2896 83.08 -0.2098 -0.0309 0.1789 1165.3174 0.147700 -402.020179 -402.011491 -402.010547 -402.053224 32.395 -1846.054922 -1856.601466 -1866.677378 -1723.913433 28549 gdb_28550 Cc1ccc(n1C=O)N 2.37137 1.757990 1.017770 1.6432 80.19 -0.1789 -0.0277 0.1512 1130.0923 0.136805 -418.069321 -418.060860 -418.059916 -418.101984 32.230 -1728.287798 -1738.087606 -1747.570522 -1612.283974 28550 gdb_28551 Cc1ccc(n1C=O)O 2.45489 1.751590 1.028780 3.0283 75.38 -0.1959 -0.0420 0.1539 1102.7427 0.124655 -437.950775 -437.942766 -437.941821 -437.983152 30.309 -1666.170054 -1675.364944 -1684.254236 -1556.724327 28551 gdb_28552 Cc1cnc(n1C=O)C 2.33143 1.763800 1.016760 2.7702 78.04 -0.2296 -0.0452 0.1844 1138.8270 0.136091 -418.080163 -418.071573 -418.070629 -418.113230 31.322 -1735.091250 -1744.810110 -1754.293026 -1619.340940 28552 gdb_28553 Cc1cnc(n1C=O)N 2.39634 1.788240 1.031670 1.8744 75.02 -0.1990 -0.0373 0.1617 1101.9559 0.125457 -434.136325 -434.128045 -434.127101 -434.168858 31.065 -1621.729240 -1630.753446 -1639.643366 -1512.021214 28553 gdb_28554 Cc1cnc(n1C=O)O 2.48712 1.777800 1.043490 4.4201 70.18 -0.2210 -0.0548 0.1661 1075.4234 0.113386 -454.013699 -454.005897 -454.004953 -454.045963 28.925 -1557.051259 -1565.486863 -1573.783787 -1453.911998 28554 gdb_28555 Cc1ncc(n1C=O)N 2.43465 1.753060 1.027640 1.0853 75.37 -0.1946 -0.0426 0.1520 1104.8859 0.125224 -434.128044 -434.119680 -434.118736 -434.160744 31.178 -1616.532837 -1625.504334 -1634.394254 -1506.929606 28555 gdb_28556 c1cc(n(c1N)C=O)N 2.38836 1.779650 1.027930 2.6306 75.75 -0.1762 -0.0210 0.1552 1098.0671 0.125787 -434.114473 -434.106014 -434.105069 -434.147269 31.995 -1608.016913 -1616.928796 -1625.818088 -1498.473922 28556 gdb_28557 c1cc(n(c1N)C=O)O 2.47459 1.772120 1.038390 3.8469 71.01 -0.1959 -0.0359 0.1600 1071.1867 0.113517 -453.996200 -453.988080 -453.987136 -454.029290 30.105 -1546.070479 -1554.306535 -1562.603459 -1443.449540 28557 gdb_28558 c1c(n(c(n1)N)C=O)N 2.40928 1.811530 1.041320 2.4092 70.58 -0.1967 -0.0313 0.1653 1070.4505 0.114490 -450.180802 -450.172536 -450.171591 -450.213478 30.785 -1501.034786 -1509.178598 -1517.474894 -1397.793868 28558 gdb_28559 c1c(n(c(n1)O)C=O)N 2.50271 1.800420 1.053070 4.7380 65.74 -0.2215 -0.0492 0.1724 1044.0188 0.102226 -470.058581 -470.050613 -470.049669 -470.092119 28.729 -1436.610947 -1444.053204 -1451.757132 -1340.648506 28559 gdb_28560 c1c(n(c(n1)N)C=O)O 2.55419 1.768370 1.049540 3.1562 66.82 -0.2024 -0.0510 0.1513 1044.6313 0.102375 -470.056590 -470.048848 -470.047903 -470.088758 28.960 -1435.361577 -1442.945650 -1450.648951 -1338.539448 28560 gdb_28561 c1cc(n(c1O)C=O)O 2.48494 1.796730 1.042760 3.7666 66.89 -0.1857 -0.0375 0.1482 1046.0370 0.100856 -473.871972 -473.864040 -473.863096 -473.904389 29.568 -1480.387230 -1487.852704 -1495.556632 -1384.081541 28561 gdb_28562 c1c(n(c(n1)O)C=O)O 2.51015 1.828300 1.057820 4.5374 62.09 -0.2096 -0.0515 0.1581 1018.6035 0.089648 -489.933553 -489.925890 -489.924946 -489.965749 28.093 -1370.425690 -1377.170784 -1384.281716 -1280.358696 28562 gdb_28563 Cc1ccc([nH]1)C2CC2 4.46289 0.972140 0.842400 1.8297 88.62 -0.1857 0.0446 0.2303 1420.3197 0.172176 -366.046388 -366.037570 -366.036626 -366.080639 33.214 -1998.834538 -2011.077239 -2022.339143 -1864.334887 28563 gdb_28564 CC1=CC=C(N1)C1CN1 4.51820 0.977750 0.847040 2.7779 84.68 -0.1954 0.0372 0.2326 1387.1884 0.161022 -382.085225 -382.076499 -382.075555 -382.120371 32.194 -1874.600934 -1886.012185 -1896.681093 -1747.040277 28564 gdb_28565 CC1=CC=C(N1)C1CO1 5.19753 0.926140 0.833030 3.1023 82.71 -0.1918 0.0313 0.2231 1395.1715 0.148021 -401.966976 -401.958377 -401.957433 -402.001043 31.549 -1812.669561 -1823.271953 -1833.347865 -1691.169385 28565 gdb_28566 Cc1ccc([nH]1)N2CC2 4.68478 1.011320 0.875780 1.6613 85.93 -0.1743 0.0512 0.2255 1356.9226 0.160297 -382.079990 -382.071350 -382.070406 -382.113752 32.441 -1871.315924 -1882.781141 -1893.450049 -1742.886795 28566 gdb_28567 Cc1ccc(o1)C2CC2 3.61917 1.123460 0.924940 0.0223 85.57 -0.1943 0.0249 0.2192 1310.4420 0.159681 -385.920469 -385.912005 -385.911060 -385.954032 31.872 -1932.090171 -1943.666457 -1954.334737 -1803.896357 28567 gdb_28568 CC1=CC=C(O1)C1CN1 3.66951 1.134620 0.929700 1.9752 81.96 -0.2023 0.0121 0.2144 1278.6515 0.148658 -401.960434 -401.952138 -401.951194 -401.993883 30.800 -1808.564397 -1819.356924 -1829.432836 -1686.676421 28568 gdb_28569 CC1=CC=C(O1)C1CO1 3.77212 1.116350 0.918480 2.0655 78.39 -0.2114 0.0055 0.2170 1273.6249 0.135680 -421.839852 -421.831638 -421.830694 -421.873282 30.078 -1745.169045 -1755.124475 -1764.607391 -1630.006711 28569 gdb_28570 Cc1ccc(o1)N2CC2 3.74598 1.167910 0.962460 1.2564 81.88 -0.1999 0.0219 0.2218 1251.8032 0.147744 -401.952765 -401.944466 -401.943522 -401.986291 30.942 -1803.752030 -1814.542675 -1824.618587 -1681.912373 28570 gdb_28571 CC1=CN=C(N1)C1CN1 5.45246 0.953290 0.865660 3.8482 81.87 -0.2041 0.0250 0.2291 1360.3308 0.150131 -398.151598 -398.143274 -398.142330 -398.185074 30.710 -1767.646417 -1778.420747 -1788.496659 -1645.415194 28571 gdb_28572 CC1=CN=C(N1)C1CO1 4.00870 1.086120 0.910040 2.6828 77.19 -0.2108 0.0190 0.2298 1281.6736 0.137113 -418.031406 -418.023233 -418.022288 -418.064625 29.992 -1704.495794 -1714.476325 -1723.958613 -1588.840865 28572 gdb_28573 Cc1cnc(o1)C2CC2 5.22473 0.973350 0.881880 1.4822 81.59 -0.2148 0.0143 0.2291 1356.0345 0.148467 -401.983986 -401.975695 -401.974750 -402.017692 30.569 -1823.343489 -1834.139154 -1844.214438 -1701.616783 28573 gdb_28574 CC1=CN=C(O1)C1CN1 5.35885 0.983320 0.887690 2.5616 78.05 -0.2206 0.0014 0.2220 1320.6633 0.137508 -418.023572 -418.015490 -418.014546 -418.056875 29.453 -1699.579889 -1709.617523 -1719.100439 -1583.977671 28574 gdb_28575 CC1=CN=C(O1)C1CO1 5.32101 0.982520 0.880590 2.6562 74.13 -0.2324 -0.0090 0.2235 1310.2136 0.124340 -437.899664 -437.891608 -437.890664 -437.933189 28.841 -1634.097442 -1643.262838 -1652.152758 -1525.372095 28575 gdb_28576 Cc1cnc(o1)N2CC2 4.81821 1.078480 0.927160 1.6609 77.74 -0.2079 0.0189 0.2268 1270.1256 0.136825 -418.018129 -418.010048 -418.009104 -418.051394 29.565 -1696.164357 -1706.202619 -1715.685535 -1580.538294 28576 gdb_28577 CC1=NC=C(N1)C1CN1 4.89710 0.968320 0.853660 3.6652 80.14 -0.2138 0.0257 0.2395 1363.4428 0.149764 -398.146643 -398.138159 -398.137215 -398.180902 30.868 -1764.537110 -1775.211038 -1785.286950 -1642.797227 28577 gdb_28578 CC1=NC=C(N1)C1CO1 5.45696 0.934230 0.845100 4.4391 77.67 -0.2107 0.0214 0.2321 1361.6905 0.136713 -418.027739 -418.019346 -418.018402 -418.061711 30.216 -1702.194719 -1712.037197 -1721.520113 -1587.012304 28578 gdb_28579 Cc1ncc(o1)C2CC2 3.86121 1.108380 0.929420 1.9595 80.93 -0.2141 0.0114 0.2255 1288.6608 0.148393 -401.983356 -401.975056 -401.974112 -402.016895 30.631 -1822.948158 -1833.738175 -1843.814087 -1701.116658 28579 gdb_28580 CC1=NC=C(O1)C1CN1 3.92145 1.117690 0.933320 1.6354 77.35 -0.2212 -0.0013 0.2199 1257.8642 0.137281 -418.022496 -418.014350 -418.013406 -418.055963 29.595 -1698.904689 -1708.902162 -1718.385078 -1583.405382 28580 gdb_28581 CC1=NC=C(O1)C1CO1 4.02974 1.103030 0.923740 1.8171 73.60 -0.2331 -0.0072 0.2259 1250.7566 0.124366 -437.901812 -437.893760 -437.892815 -437.935228 28.838 -1635.445331 -1644.613238 -1653.502530 -1526.651586 28581 gdb_28582 Cc1ncc(o1)N2CC2 4.00373 1.151780 0.967320 2.7007 77.32 -0.2209 0.0081 0.2290 1230.4413 0.136440 -418.014906 -418.006767 -418.005823 -418.048394 29.719 -1694.141896 -1704.143762 -1713.626678 -1578.655767 28582 gdb_28583 c1cc([nH]c1C2CC2)N 4.53421 0.975890 0.845680 1.5463 84.65 -0.1749 0.0505 0.2254 1383.4079 0.161337 -382.090642 -382.081972 -382.081027 -382.124551 32.932 -1878.000150 -1889.446542 -1900.114822 -1749.663264 28583 gdb_28584 NC1=CC=C(N1)C1CN1 4.64120 0.977110 0.848910 2.8536 80.91 -0.1829 0.0434 0.2263 1352.5206 0.150209 -398.129630 -398.121073 -398.120129 -398.163817 31.923 -1753.861300 -1764.489420 -1774.565332 -1632.076235 28584 gdb_28585 NC1=CC=C(N1)C1CO1 5.27985 0.929790 0.836030 2.7540 78.74 -0.1818 0.0373 0.2191 1357.2664 0.137161 -418.011492 -418.003034 -418.002090 -418.045302 31.262 -1691.999580 -1701.801270 -1711.284186 -1576.715509 28585 gdb_28586 c1cc([nH]c1N)N2CC2 4.75218 1.015810 0.879290 0.7545 81.72 -0.1673 0.0578 0.2251 1320.4149 0.149460 -398.123912 -398.115413 -398.114469 -398.157370 32.144 -1750.273203 -1760.937719 -1771.013631 -1628.030685 28586 gdb_28587 c1cc(oc1C2CC2)N 3.70256 1.128770 0.929820 1.3697 82.25 -0.1725 0.0386 0.2110 1274.9538 0.148789 -401.965825 -401.957494 -401.956550 -401.999092 31.771 -1811.947298 -1822.717862 -1832.793774 -1689.945115 28587 gdb_28588 NC1=CC=C(O1)C1CN1 3.76441 1.137350 0.933380 3.2420 78.84 -0.1813 0.0252 0.2065 1244.5870 0.137765 -418.006321 -417.998176 -417.997232 -418.039428 30.711 -1688.754731 -1698.752832 -1708.235748 -1573.029521 28588 gdb_28589 NC1=CC=C(O1)C1CO1 3.86302 1.122300 0.923580 2.0065 75.56 -0.1865 0.0185 0.2050 1237.0975 0.124834 -437.886750 -437.878720 -437.877776 -437.919743 29.993 -1625.993791 -1635.175502 -1644.065422 -1516.934609 28589 gdb_28590 c1cc(oc1N)N2CC2 3.83520 1.172760 0.967170 2.1935 78.70 -0.1769 0.0356 0.2125 1217.1594 0.136850 -417.998234 -417.990082 -417.989138 -418.031335 30.849 -1683.680066 -1693.673774 -1703.156690 -1567.951091 28590 gdb_28591 NC1=CN=C(N1)C1CO1 4.08329 1.090290 0.914370 3.1798 73.71 -0.1960 0.0231 0.2190 1246.3079 0.126189 -434.075106 -434.067080 -434.066135 -434.108054 29.773 -1583.313766 -1592.497360 -1601.386653 -1473.866156 28591 gdb_28592 c1c(oc(n1)C2CC2)N 5.28853 0.979820 0.885250 2.3208 78.22 -0.1906 0.0247 0.2153 1317.5395 0.137417 -418.028389 -418.020167 -418.019222 -418.062631 30.483 -1702.602599 -1712.552382 -1722.034671 -1587.589612 28592 gdb_28593 NC1=CN=C(O1)C1CN1 5.43158 0.989760 0.891000 3.2043 74.84 -0.1976 0.0120 0.2097 1282.2458 0.126505 -434.068372 -434.060400 -434.059456 -434.101532 29.382 -1579.088120 -1588.305600 -1597.195520 -1469.773543 28593 gdb_28594 NC1=CN=C(O1)C1CO1 5.31908 0.996580 0.887030 2.8712 71.21 -0.2051 0.0010 0.2060 1267.3269 0.113376 -453.945403 -453.937504 -453.936560 -453.978631 28.772 -1514.194905 -1522.569640 -1530.866564 -1411.660562 28594 gdb_28595 c1c(oc(n1)N2CC2)N 4.94431 1.081580 0.931930 1.4593 74.37 -0.1878 0.0298 0.2176 1233.4874 0.125886 -434.062558 -434.054631 -434.053687 -434.095485 29.422 -1575.439783 -1584.685501 -1593.575421 -1465.978996 28595 gdb_28596 c1c(oc(n1)N)C2CC2 3.97553 1.113960 0.935430 2.0689 77.39 -0.1929 0.0295 0.2224 1251.7880 0.137862 -418.033653 -418.025680 -418.024736 -418.066516 30.357 -1705.905807 -1716.011839 -1725.494755 -1590.027485 28596 gdb_28597 NC1=NC=C(O1)C1CN1 4.04670 1.121970 0.938730 2.8174 73.95 -0.2014 0.0161 0.2175 1221.6707 0.126782 -434.073337 -434.065535 -434.064591 -434.106078 29.320 -1582.203703 -1591.527859 -1600.417779 -1472.626199 28597 gdb_28598 NC1=NC=C(O1)C1CO1 4.15798 1.108580 0.929670 1.5021 70.47 -0.2086 0.0092 0.2177 1213.2990 0.113853 -453.953602 -453.945901 -453.944957 -453.986267 28.586 -1519.339851 -1527.838833 -1536.135757 -1416.452220 28598 gdb_28599 c1c(oc(n1)N)N2CC2 4.12658 1.156580 0.973000 3.0438 73.99 -0.1980 0.0263 0.2244 1194.6503 0.125906 -434.065570 -434.057772 -434.056827 -434.098255 29.457 -1577.329840 -1586.656506 -1595.545799 -1467.717196 28599 gdb_28600 c1cc([nH]c1C2CC2)O 4.58869 0.977030 0.846080 0.8434 80.10 -0.1749 0.0560 0.2308 1355.1791 0.148703 -401.969399 -401.960949 -401.960005 -402.002968 32.229 -1814.190015 -1824.885906 -1834.961818 -1692.377340 28600 gdb_28601 OC1=CC=C(N1)C1CN1 4.66205 0.981430 0.850220 2.5383 76.31 -0.1842 0.0486 0.2328 1322.9773 0.137608 -418.008187 -417.999871 -417.998927 -418.041976 31.170 -1689.925663 -1699.816459 -1709.299375 -1574.628414 28601 gdb_28602 OC1=CC=C(N1)C1CO1 5.31062 0.933190 0.836730 2.5752 74.03 -0.1811 0.0405 0.2216 1327.3248 0.124537 -437.889868 -437.881639 -437.880695 -437.923238 30.556 -1627.950364 -1637.007201 -1645.897121 -1519.127753 28602 gdb_28603 c1cc([nH]c1N2CC2)O 4.82714 1.015220 0.879540 0.9700 77.08 -0.1653 0.0633 0.2286 1292.9815 0.136758 -418.002146 -417.993829 -417.992885 -418.035355 31.507 -1686.134881 -1696.025050 -1705.507966 -1570.473677 28603 gdb_28604 c1c([nH]c(n1)C2CC2)O 5.42266 0.949430 0.862890 2.4708 76.74 -0.1867 0.0459 0.2325 1330.0237 0.137422 -418.031172 -418.022936 -418.021991 -418.065027 30.876 -1704.348957 -1714.289955 -1723.772243 -1589.093124 28604 gdb_28605 OC1=CN=C(N1)C1CN1 5.55982 0.960490 0.869450 3.4624 73.22 -0.1947 0.0317 0.2265 1293.1359 0.126547 -434.072389 -434.064406 -434.063462 -434.105454 29.692 -1581.608824 -1590.819401 -1599.709321 -1472.234633 28605 gdb_28606 OC1=CN=C(N1)C1CO1 4.12245 1.093840 0.916250 2.1521 69.31 -0.1998 0.0242 0.2240 1219.2446 0.113588 -453.952479 -453.944686 -453.943742 -453.985169 28.933 -1518.635158 -1527.076409 -1535.373333 -1415.763215 28606 gdb_28607 c1c([nH]c(n1)N2CC2)O 5.35698 1.013390 0.906180 1.6627 72.84 -0.1887 0.0466 0.2354 1255.9044 0.125728 -434.067018 -434.059011 -434.058067 -434.100333 29.863 -1578.238473 -1587.433990 -1596.323910 -1469.021159 28607 gdb_28608 c1c([nH]c(n1)O)C2CC2 4.92823 0.975900 0.857020 2.2655 75.37 -0.1963 0.0456 0.2418 1325.5959 0.138088 -418.038827 -418.030876 -418.029932 -418.071815 30.343 -1709.152538 -1719.272376 -1728.755292 -1593.352655 28608 gdb_28609 OC1=NC=C(N1)C1CN1 5.04363 0.977300 0.860020 2.5263 71.70 -0.2058 0.0377 0.2435 1295.3597 0.126916 -434.076882 -434.069051 -434.068107 -434.110029 29.324 -1584.428222 -1593.734181 -1602.624101 -1475.105487 28609 gdb_28610 OC1=NC=C(N1)C1CO1 5.61402 0.943140 0.850880 3.2534 69.00 -0.2026 0.0309 0.2335 1292.3774 0.113838 -453.957873 -453.950114 -453.949169 -453.990828 28.701 -1522.019942 -1530.482528 -1538.778825 -1419.314289 28610 gdb_28611 c1c([nH]c(n1)O)N2CC2 5.15341 1.019050 0.892280 2.2104 72.49 -0.1854 0.0530 0.2384 1261.5978 0.126159 -434.071190 -434.063393 -434.062449 -434.103864 29.581 -1580.856441 -1590.183735 -1599.073655 -1471.236894 28611 gdb_28612 c1c(oc(n1)O)C2CC2 4.04830 1.112600 0.937480 0.8686 72.81 -0.2072 0.0244 0.2315 1228.5509 0.125734 -437.911398 -437.903796 -437.902852 -437.943997 28.846 -1641.460633 -1650.910918 -1659.800838 -1532.154212 28612 gdb_28613 c1c(oc(n1)O)N2CC2 4.20388 1.154830 0.974980 1.3285 69.48 -0.2132 0.0211 0.2343 1171.7347 0.113775 -453.943628 -453.936202 -453.935257 -453.976043 27.940 -1513.081076 -1521.752623 -1530.048920 -1410.036568 28613 gdb_28614 Cc1ccc(cc1)C=O 5.01041 0.985300 0.827590 3.7063 87.79 -0.2503 -0.0576 0.1927 1351.9326 0.136782 -384.782146 -384.773932 -384.772988 -384.816398 29.974 -1845.633863 -1855.589921 -1865.072837 -1731.243365 28614 gdb_28615 Cc1ccc(nc1)C=O 5.14518 1.008090 0.847360 5.3622 83.30 -0.2488 -0.0688 0.1800 1314.0108 0.124793 -400.823085 -400.814939 -400.813994 -400.857313 29.078 -1722.719283 -1731.828831 -1740.718124 -1614.691099 28615 gdb_28616 Cc1cnc(cn1)C=O 5.23906 1.038720 0.871510 3.4167 78.98 -0.2511 -0.0823 0.1688 1267.7270 0.113073 -416.874385 -416.866460 -416.865516 -416.907596 28.189 -1606.306323 -1614.665371 -1622.962295 -1504.017336 28616 gdb_28617 Cc1cnc(nc1)C=O 5.34629 1.031340 0.869210 5.2647 77.84 -0.2557 -0.0771 0.1786 1273.6132 0.113029 -416.872905 -416.864835 -416.863891 -416.907345 28.181 -1605.377610 -1613.645669 -1621.942593 -1503.859831 28617 gdb_28618 Cc1ccc(cn1)C=O 5.05034 1.015990 0.850260 3.9548 83.16 -0.2513 -0.0683 0.1831 1307.3791 0.125034 -400.830001 -400.821965 -400.821021 -400.863251 29.044 -1727.059135 -1736.237709 -1745.127629 -1618.417247 28618 gdb_28619 Cc1ncc(cn1)C=O 5.28770 1.031940 0.868040 1.9144 78.05 -0.2603 -0.0797 0.1806 1269.4332 0.113094 -416.880646 -416.872636 -416.871691 -416.914330 28.178 -1610.235157 -1618.540866 -1626.837163 -1508.242982 28619 gdb_28620 Cc1cnc(cn1)C=O 5.23906 1.038720 0.871510 3.4167 78.98 -0.2511 -0.0823 0.1688 1267.7269 0.113074 -416.874385 -416.866460 -416.865516 -416.907596 28.189 -1606.306323 -1614.665371 -1622.962295 -1504.017336 28620 gdb_28621 c1cc(ccc1C=O)N 5.07566 0.996600 0.833480 5.4128 87.59 -0.2168 -0.0425 0.1744 1307.9557 0.126298 -400.836268 -400.828555 -400.827611 -400.868325 29.895 -1730.991734 -1740.372994 -1749.262914 -1621.601228 28621 gdb_28622 c1cc(ncc1N)C=O 5.21211 1.019830 0.853370 6.7904 83.37 -0.2281 -0.0534 0.1747 1270.6549 0.114243 -416.876404 -416.868755 -416.867811 -416.908541 29.030 -1607.573264 -1616.105504 -1624.402428 -1504.610332 28622 gdb_28623 c1c(ncc(n1)N)C=O 5.43145 1.041480 0.874110 5.6497 79.30 -0.2398 -0.0644 0.1754 1229.1834 0.102408 -432.929929 -432.922328 -432.921384 -432.962130 28.166 -1492.556512 -1500.229692 -1507.933620 -1396.011115 28623 gdb_28624 c1c(cnc(n1)C=O)N 5.42232 1.043460 0.875510 6.9364 78.40 -0.2406 -0.0625 0.1782 1230.6526 0.102373 -432.925462 -432.917890 -432.916946 -432.957625 28.161 -1489.753429 -1497.444807 -1505.148735 -1393.184187 28624 gdb_28625 c1cc(ncc1C=O)N 5.10777 1.031680 0.858590 5.3989 82.96 -0.2274 -0.0495 0.1779 1261.1521 0.114660 -416.891301 -416.883672 -416.882728 -416.923387 28.906 -1616.921266 -1625.466056 -1633.762980 -1513.926331 28625 gdb_28626 c1c(cnc(n1)N)C=O 5.34039 1.052580 0.879270 3.9506 77.81 -0.2428 -0.0565 0.1862 1220.0897 0.102805 -432.948615 -432.940801 -432.939857 -432.981345 28.043 -1504.282145 -1511.821666 -1519.525594 -1408.068700 28626 gdb_28627 c1c(ncc(n1)N)C=O 5.43145 1.041480 0.874110 5.6497 79.30 -0.2398 -0.0644 0.1754 1229.1834 0.102408 -432.929929 -432.922328 -432.921384 -432.962130 28.166 -1492.556512 -1500.229692 -1507.933620 -1396.011115 28627 gdb_28628 c1c(ncc(n1)O)C=O 5.33650 1.056450 0.881870 3.0126 72.17 -0.2563 -0.0747 0.1816 1196.4048 0.090770 -452.813806 -452.806770 -452.805826 -452.845573 26.053 -1431.959223 -1439.098393 -1446.209325 -1341.879051 28628 gdb_28629 c1cc(ncc1C=O)O 5.14561 1.032950 0.860260 2.9093 76.03 -0.2519 -0.0615 0.1904 1235.0542 0.102825 -436.771383 -436.764237 -436.763292 -436.803195 26.879 -1553.942580 -1561.901904 -1569.605204 -1457.513272 28629 gdb_28630 c1c(cnc(n1)O)C=O 5.38615 1.051790 0.879960 0.9582 70.83 -0.2661 -0.0731 0.1930 1196.9822 0.091287 -452.822369 -452.815361 -452.814417 -452.854180 25.732 -1437.332582 -1444.489322 -1451.600254 -1347.280021 28630 gdb_28631 c1c(ncc(n1)O)C=O 5.33637 1.056460 0.881880 3.0125 72.17 -0.2563 -0.0747 0.1816 1196.3944 0.090770 -452.813806 -452.806770 -452.805826 -452.845572 26.053 -1431.959223 -1439.098393 -1446.209325 -1341.878423 28631 gdb_28632 Cc1ccc(cc1)C#C 5.55017 0.975900 0.834270 1.1192 95.63 -0.2244 -0.0253 0.1991 1355.7905 0.136231 -347.601688 -347.593285 -347.592340 -347.635547 31.565 -1869.070697 -1878.908783 -1888.391072 -1754.689612 28632 gdb_28633 Cc1ccc(cc1)C#N 5.52571 0.980260 0.836890 5.1296 88.10 -0.2567 -0.0471 0.2095 1323.9224 0.126154 -363.708107 -363.700078 -363.699133 -363.742596 29.292 -1787.245406 -1796.429000 -1805.318293 -1679.637025 28633 gdb_28634 Cc1ccc(nc1)C#C 5.71256 1.002910 0.857660 2.5800 91.36 -0.2365 -0.0400 0.1965 1312.5232 0.124617 -363.647086 -363.638898 -363.637954 -363.680320 30.426 -1748.954179 -1758.038000 -1766.927920 -1640.558275 28634 gdb_28635 Cc1ccc(nc1)C#N 5.69365 1.006680 0.859990 6.2229 83.73 -0.2701 -0.0625 0.2076 1282.0560 0.114386 -379.751813 -379.743989 -379.743045 -379.784983 28.287 -1666.067143 -1674.490196 -1682.787120 -1564.008452 28635 gdb_28636 Cc1cnc(cn1)C#C 5.87020 1.026050 0.878130 0.7305 87.75 -0.2476 -0.0594 0.1882 1271.9648 0.112624 -379.693830 -379.685771 -379.684827 -379.726924 29.536 -1629.682289 -1637.957877 -1646.254801 -1527.575907 28636 gdb_28637 Cc1cnc(cn1)C#N 5.85252 1.029540 0.880280 4.8761 80.14 -0.2723 -0.0823 0.1899 1242.3127 0.102293 -395.796663 -395.788954 -395.788010 -395.829674 27.456 -1545.606750 -1553.212787 -1560.916715 -1449.825659 28637 gdb_28638 Cc1cnc(nc1)C#C 5.90858 1.029200 0.881350 2.6197 86.46 -0.2503 -0.0491 0.2012 1270.8083 0.112664 -379.695122 -379.686962 -379.686018 -379.729207 29.484 -1630.493030 -1638.705241 -1647.002165 -1529.008510 28638 gdb_28639 Cc1cnc(nc1)C#N 5.89458 1.032600 0.883530 6.8352 78.88 -0.2752 -0.0730 0.2022 1241.5059 0.102379 -395.798003 -395.790224 -395.789280 -395.831737 27.410 -1546.447612 -1554.009723 -1561.713651 -1451.120210 28639 gdb_28640 Cc1ccc(cn1)C#C 5.69358 1.000310 0.855310 1.6294 91.27 -0.2362 -0.0384 0.1978 1313.0825 0.124625 -363.651417 -363.643218 -363.642274 -363.684642 30.502 -1751.671921 -1760.748838 -1769.638758 -1643.270368 28640 gdb_28641 Cc1ccc(cn1)C#N 5.67003 1.004460 0.857810 4.4402 83.84 -0.2700 -0.0608 0.2092 1281.9893 0.114456 -379.756240 -379.748428 -379.747484 -379.789287 28.300 -1668.845125 -1677.275709 -1685.572633 -1566.709250 28641 gdb_28642 Cc1ncc(cn1)C#C 5.89400 1.021270 0.875140 1.1208 86.43 -0.2478 -0.0488 0.1991 1273.3696 0.112691 -379.703094 -379.694932 -379.693988 -379.736990 29.585 -1635.495532 -1643.706487 -1652.003411 -1533.892412 28642 gdb_28643 Cc1ncc(cn1)C#N 5.86816 1.025300 0.877510 2.9438 79.14 -0.2698 -0.0723 0.1975 1242.9892 0.102430 -395.806218 -395.798425 -395.797481 -395.840015 27.439 -1551.602599 -1559.155925 -1566.859853 -1456.314730 28643 gdb_28644 Cc1cnc(cn1)C#C 5.87019 1.026060 0.878130 0.7305 87.75 -0.2476 -0.0594 0.1882 1271.9583 0.112625 -379.693830 -379.685771 -379.684827 -379.726924 29.536 -1629.682289 -1637.957877 -1646.254801 -1527.575907 28644 gdb_28645 Cc1cnc(cn1)C#N 5.85250 1.029530 0.880280 4.8761 80.14 -0.2723 -0.0823 0.1899 1242.3167 0.102293 -395.796663 -395.788954 -395.788010 -395.829675 27.456 -1545.606750 -1553.212787 -1560.916715 -1449.826287 28645 gdb_28646 C#Cc1ccc(cc1)N 5.62870 0.985450 0.839210 2.7133 94.24 -0.1972 -0.0098 0.1874 1314.2761 0.125676 -363.653576 -363.645621 -363.644677 -363.685645 31.512 -1753.026713 -1762.256743 -1771.146663 -1643.899760 28646 gdb_28647 c1cc(ccc1C#N)N 5.60063 0.990860 0.842380 6.7456 86.95 -0.2213 -0.0299 0.1914 1281.4866 0.115687 -379.761534 -379.754013 -379.753069 -379.793371 29.211 -1672.167158 -1680.780346 -1689.077270 -1569.271997 28647 gdb_28648 C#Cc1ccc(cn1)N 5.79628 1.013000 0.862890 3.7990 90.24 -0.2081 -0.0261 0.1820 1271.4994 0.113906 -379.698302 -379.690507 -379.689563 -379.730305 30.405 -1632.488509 -1640.929760 -1649.226684 -1529.697515 28648 gdb_28649 c1cc(ncc1N)C#N 5.77252 1.018110 0.865930 7.7586 82.94 -0.2328 -0.0462 0.1866 1239.9167 0.103749 -395.804710 -395.797310 -395.796366 -395.836491 28.257 -1550.656315 -1558.456252 -1566.160180 -1454.103388 28649 gdb_28650 C#Cc1cnc(cn1)N 5.95051 1.040200 0.885830 2.6653 86.66 -0.2173 -0.0444 0.1729 1228.6563 0.102132 -395.752267 -395.744619 -395.743675 -395.784220 29.440 -1517.747861 -1525.392175 -1533.096103 -1421.302865 28650 gdb_28651 c1c(ncc(n1)N)C#N 5.92369 1.045570 0.888930 6.9355 79.27 -0.2436 -0.0638 0.1798 1197.5213 0.091799 -411.857444 -411.850092 -411.849148 -411.889289 27.431 -1435.143203 -1442.084080 -1449.195012 -1345.007811 28651 gdb_28652 C#Cc1ncc(cn1)N 6.00001 1.039960 0.886940 4.1421 85.77 -0.2210 -0.0377 0.1832 1230.0973 0.101963 -395.745726 -395.738038 -395.737094 -395.777716 29.462 -1513.643324 -1521.262539 -1528.966467 -1417.221546 28652 gdb_28653 c1c(cnc(n1)C#N)N 5.98027 1.044780 0.889840 8.4438 78.57 -0.2463 -0.0577 0.1886 1199.6626 0.091699 -411.850386 -411.843076 -411.842132 -411.882145 27.414 -1430.714245 -1437.681477 -1444.792409 -1340.524886 28653 gdb_28654 C#Cc1ccc(nc1)N 5.76688 1.013940 0.862770 2.4767 89.93 -0.2073 -0.0202 0.1871 1269.1726 0.114224 -379.710230 -379.702469 -379.701525 -379.742196 30.351 -1639.973436 -1648.436023 -1656.732947 -1537.159224 28654 gdb_28655 c1cc(ncc1C#N)N 5.73768 1.019570 0.866020 6.2424 82.70 -0.2324 -0.0392 0.1932 1236.8911 0.104077 -395.817055 -395.809647 -395.808703 -395.848874 28.191 -1558.402914 -1566.197831 -1573.901759 -1461.873832 28655 gdb_28656 C#Cc1cnc(nc1)N 5.95295 1.039920 0.885450 1.1199 85.00 -0.2189 -0.0350 0.1839 1226.6087 0.102514 -395.767860 -395.760118 -395.759173 -395.799933 29.457 -1527.532609 -1535.117937 -1542.821238 -1431.162914 28656 gdb_28657 c1c(cnc(n1)N)C#N 5.91709 1.045750 0.888690 5.2599 77.88 -0.2463 -0.0534 0.1929 1194.9277 0.092071 -411.873714 -411.866090 -411.865146 -411.906262 27.382 -1445.352775 -1452.122969 -1459.233901 -1355.658521 28657 gdb_28658 C#Cc1cnc(cn1)N 5.95051 1.040200 0.885830 2.6654 86.66 -0.2173 -0.0444 0.1729 1228.6552 0.102132 -395.752267 -395.744619 -395.743675 -395.784220 29.440 -1517.747861 -1525.392175 -1533.096103 -1421.302865 28658 gdb_28659 c1c(ncc(n1)N)C#N 5.92369 1.045570 0.888930 6.9355 79.27 -0.2436 -0.0638 0.1798 1197.5213 0.091799 -411.857444 -411.850092 -411.849148 -411.889289 27.431 -1435.143203 -1442.084080 -1449.195012 -1345.007811 28659 gdb_28660 C#Cc1ccc(cc1)O 5.66489 0.986190 0.839960 1.6706 87.77 -0.2133 -0.0171 0.1962 1288.0188 0.113351 -383.531020 -383.523377 -383.522433 -383.562909 30.066 -1688.392658 -1696.929918 -1705.226842 -1585.890318 28660 gdb_28661 c1cc(ccc1C#N)O 5.63746 0.991290 0.843050 5.2455 80.63 -0.2423 -0.0390 0.2033 1255.8543 0.103381 -399.637855 -399.630656 -399.629711 -399.669517 27.685 -1606.828411 -1614.755105 -1622.458405 -1510.561000 28661 gdb_28662 C#Cc1ccc(cn1)O 5.83361 1.013630 0.863580 3.6030 83.84 -0.2248 -0.0337 0.1911 1245.9362 0.101556 -399.574377 -399.566884 -399.565940 -399.606207 28.974 -1566.995395 -1574.737601 -1582.441529 -1470.833405 28662 gdb_28663 C#Cc1cnc(cn1)O 6.00187 1.041950 0.887820 1.5187 80.05 -0.2368 -0.0555 0.1814 1202.7358 0.090195 -415.631900 -415.624692 -415.623748 -415.663596 27.528 -1454.487423 -1461.519289 -1468.630221 -1364.618722 28663 gdb_28664 c1c(ncc(n1)O)C#N 5.97665 1.046740 0.890740 4.9262 72.84 -0.2692 -0.0770 0.1922 1172.5110 0.079957 -431.735325 -431.728502 -431.727557 -431.766824 25.357 -1370.783370 -1377.167647 -1383.684955 -1287.168424 28664 gdb_28665 C#Cc1ncc(cn1)O 6.03922 1.040720 0.887740 2.8373 79.33 -0.2400 -0.0466 0.1933 1204.7050 0.089669 -415.621155 -415.613794 -415.612850 -415.652949 27.963 -1447.744839 -1454.680696 -1461.791628 -1357.937634 28665 gdb_28666 C#Cc1ccc(nc1)O 5.81511 1.015940 0.864840 0.4696 83.31 -0.2260 -0.0301 0.1958 1242.4520 0.102309 -399.591513 -399.584180 -399.583236 -399.623239 28.460 -1577.748389 -1585.590996 -1593.294924 -1481.521139 28666 gdb_28667 c1cc(ncc1C#N)O 5.78625 1.021090 0.867920 3.8646 76.28 -0.2567 -0.0511 0.2056 1211.0242 0.092210 -415.696810 -415.689886 -415.688942 -415.728338 26.171 -1495.219033 -1502.429111 -1509.540043 -1405.244910 28667 gdb_28668 C#Cc1cnc(nc1)O 6.02860 1.039230 0.886420 1.9381 78.34 -0.2419 -0.0490 0.1929 1202.9640 0.090751 -415.643454 -415.636275 -415.635331 -415.675164 27.282 -1461.737662 -1468.787726 -1475.898658 -1371.877746 28668 gdb_28669 c1c(cnc(n1)O)C#N 5.99687 1.044120 0.889280 3.0269 71.47 -0.2764 -0.0693 0.2070 1172.4100 0.080571 -431.746997 -431.740212 -431.739268 -431.778518 25.053 -1378.107655 -1384.515777 -1391.033713 -1294.506514 28669 gdb_28670 C#Cc1cnc(cn1)O 6.00187 1.041950 0.887820 1.5187 80.05 -0.2368 -0.0555 0.1814 1202.7350 0.090195 -415.631900 -415.624692 -415.623748 -415.663596 27.528 -1454.487423 -1461.519289 -1468.630221 -1364.618722 28670 gdb_28671 c1c(ncc(n1)O)C#N 5.97665 1.046740 0.890740 4.9262 72.84 -0.2692 -0.0770 0.1922 1172.5111 0.079957 -431.735325 -431.728502 -431.727557 -431.766824 25.357 -1370.783370 -1377.167647 -1383.684955 -1287.168424 28671 gdb_28672 Cc1ccc([nH]1)CC#C 3.27406 1.075680 0.834460 1.3862 85.71 -0.1908 0.0420 0.2329 1373.5873 0.147133 -364.825210 -364.816082 -364.815138 -364.859766 33.727 -1860.385972 -1870.657040 -1880.732952 -1739.448673 28672 gdb_28673 Cc1ccc(o1)CC#C 3.45546 1.029130 0.868350 0.8571 82.00 -0.2102 0.0178 0.2280 1354.1764 0.134512 -384.695223 -384.686344 -384.685400 -384.729564 32.467 -1791.088899 -1800.627663 -1810.110579 -1676.754249 28673 gdb_28674 Cc1ccc([nH]1)CC#N 3.37368 1.052740 0.836050 2.6755 80.94 -0.2064 0.0235 0.2299 1352.3404 0.136842 -380.933287 -380.924508 -380.923564 -380.967769 31.681 -1779.601091 -1789.201979 -1798.684895 -1664.994730 28674 gdb_28675 Cc1ccc(o1)CC#N 3.51573 1.025380 0.869100 4.1924 77.18 -0.2253 0.0012 0.2265 1326.8706 0.124291 -400.803252 -400.794757 -400.793813 -400.837417 30.337 -1710.273897 -1719.164444 -1728.054364 -1602.206180 28675 gdb_28676 Cc1cnc([nH]1)CC#C 3.37591 1.103470 0.840250 3.1955 80.77 -0.2087 0.0349 0.2436 1340.0829 0.135774 -380.887870 -380.878933 -380.877989 -380.923163 32.400 -1751.101515 -1760.603256 -1770.086172 -1637.004064 28676 gdb_28677 Cc1cnc(o1)CC#C 3.54627 1.056040 0.878270 1.8411 77.27 -0.2317 0.0040 0.2357 1319.4365 0.123257 -400.757463 -400.748792 -400.747848 -400.791690 31.193 -1681.540887 -1690.320993 -1699.210913 -1573.512075 28677 gdb_28678 Cc1cnc([nH]1)CC#N 3.43728 1.100010 0.845090 1.9125 75.94 -0.2235 0.0164 0.2399 1310.4708 0.125503 -396.994907 -396.986338 -396.985393 -397.029715 30.319 -1669.664025 -1678.507509 -1687.396801 -1561.639605 28678 gdb_28679 Cc1cnc(o1)CC#N 3.60299 1.054320 0.878580 3.8802 72.57 -0.2467 -0.0133 0.2334 1292.1470 0.112970 -416.864262 -416.855969 -416.855025 -416.898292 29.100 -1599.954050 -1608.082174 -1616.379098 -1498.178993 28679 gdb_28680 Cc1[nH]c(cn1)CC#C 3.51470 1.053130 0.839390 3.1074 81.07 -0.2110 0.0306 0.2416 1352.5573 0.135857 -380.886667 -380.877741 -380.876797 -380.921183 32.389 -1750.346622 -1759.855266 -1769.338182 -1635.761596 28680 gdb_28681 Cc1ncc(o1)CC#C 3.65672 1.024800 0.872380 1.2827 77.29 -0.2331 0.0045 0.2376 1328.9630 0.123220 -400.757740 -400.749031 -400.748087 -400.791998 31.207 -1681.714707 -1690.470968 -1699.360888 -1573.705348 28681 gdb_28682 Cc1[nH]c(cn1)CC#N 3.62628 1.031430 0.839950 2.1762 76.36 -0.2276 0.0125 0.2400 1331.8735 0.125506 -396.993936 -396.985351 -396.984406 -397.028404 30.366 -1669.054713 -1677.888157 -1686.777450 -1560.816941 28682 gdb_28683 Cc1ncc(o1)CC#N 3.72289 1.020810 0.872300 3.1428 72.53 -0.2494 -0.0120 0.2375 1302.3691 0.112920 -416.864693 -416.856355 -416.855410 -416.898803 29.122 -1600.224506 -1608.324392 -1616.620689 -1498.499650 28683 gdb_28684 C#CCc1ccc([nH]1)N 3.36370 1.066860 0.837640 1.2086 81.81 -0.1806 0.0464 0.2270 1344.0088 0.136190 -380.869174 -380.860132 -380.859188 -380.903644 33.510 -1739.369607 -1748.805460 -1758.288376 -1624.755715 28684 gdb_28685 C#CCc1ccc(o1)N 3.52107 1.036730 0.874090 1.4752 78.81 -0.1840 0.0311 0.2151 1316.0374 0.123615 -400.741518 -400.732787 -400.731843 -400.775477 32.386 -1671.535256 -1680.277712 -1689.167632 -1563.338272 28685 gdb_28686 c1cc([nH]c1CC#N)N 3.50262 1.031420 0.840110 2.9911 77.39 -0.1920 0.0270 0.2190 1325.5929 0.125933 -396.977682 -396.969031 -396.968087 -397.011902 31.506 -1658.855182 -1667.647211 -1676.537131 -1550.461787 28686 gdb_28687 c1cc(oc1CC#N)N 3.57429 1.036130 0.876470 3.7575 74.19 -0.1972 0.0140 0.2112 1286.6008 0.113401 -416.850237 -416.841909 -416.840965 -416.883966 30.265 -1591.153236 -1599.259397 -1607.556321 -1489.189299 28687 gdb_28688 C#CCc1ncc(o1)N 3.62380 1.060860 0.886130 2.6285 74.29 -0.2024 0.0155 0.2178 1281.2668 0.112306 -416.802863 -416.794341 -416.793397 -416.836707 31.118 -1561.425625 -1569.410049 -1577.706973 -1459.533851 28688 gdb_28689 c1c([nH]c(n1)CC#N)N 3.56251 1.078940 0.849500 2.7653 72.57 -0.2081 0.0184 0.2265 1283.4779 0.114627 -413.038418 -413.030028 -413.029084 -413.072553 30.098 -1548.363397 -1556.430025 -1564.726949 -1446.294038 28689 gdb_28690 c1c(oc(n1)CC#N)N 3.67772 1.061280 0.887960 3.8074 69.78 -0.2152 -0.0022 0.2129 1252.2852 0.102022 -432.910300 -432.902172 -432.901228 -432.943902 29.037 -1480.239138 -1487.581621 -1495.285549 -1384.572881 28690 gdb_28691 C#CCc1cnc(o1)N 3.75872 1.030170 0.878780 1.5012 73.92 -0.2069 0.0220 0.2289 1290.6768 0.112710 -416.808975 -416.800616 -416.799671 -416.842463 30.939 -1565.260960 -1573.347668 -1581.643965 -1463.145793 28691 gdb_28692 c1c(oc(n1)N)CC#N 3.82054 1.028740 0.880150 2.6164 69.31 -0.2209 0.0048 0.2257 1262.1951 0.102402 -432.916694 -432.908709 -432.907765 -432.950007 28.875 -1484.251430 -1491.683647 -1499.387575 -1388.403823 28692 gdb_28693 C#CCc1ccc([nH]1)O 3.41518 1.065080 0.841170 0.7520 77.58 -0.1802 0.0473 0.2276 1317.3125 0.123680 -400.747792 -400.739046 -400.738102 -400.781668 32.722 -1675.472248 -1684.205291 -1693.095211 -1567.223180 28693 gdb_28694 c1cc([nH]c1CC#N)O 3.55085 1.031540 0.840420 3.7177 72.97 -0.1956 0.0277 0.2233 1300.5759 0.113390 -416.855978 -416.847589 -416.846645 -416.889802 30.648 -1594.755765 -1602.823648 -1611.120572 -1492.851441 28694 gdb_28695 C#CCc1[nH]c(cn1)O 3.50711 1.097250 0.848850 2.3607 72.89 -0.1978 0.0375 0.2353 1281.5124 0.112327 -416.808524 -416.799993 -416.799049 -416.842501 31.335 -1564.977953 -1572.956730 -1581.253654 -1463.169638 28695 gdb_28696 c1c([nH]c(n1)CC#N)O 3.61896 1.074670 0.850720 3.1182 68.35 -0.2129 0.0172 0.2301 1259.5730 0.102046 -432.915564 -432.907419 -432.906475 -432.949325 29.242 -1483.542345 -1490.874160 -1498.578088 -1387.975862 28696 gdb_28697 C#CCc1cnc([nH]1)O 3.70438 1.043040 0.847360 1.7988 72.92 -0.2029 0.0371 0.2400 1294.7867 0.112997 -416.816613 -416.808332 -416.807387 -416.850109 30.863 -1570.053873 -1578.189528 -1586.485824 -1467.943726 28697 gdb_28698 c1c([nH]c(n1)O)CC#N 3.84429 1.016120 0.845890 2.5336 68.31 -0.2189 0.0174 0.2363 1276.7459 0.102628 -432.923858 -432.915916 -432.914972 -432.957279 28.832 -1488.746905 -1496.206104 -1503.910032 -1392.967069 28698 gdb_28699 Cc1ccc([nH]1)CC=O 3.21977 1.067980 0.847650 0.9837 83.17 -0.1982 -0.0269 0.1712 1359.2208 0.147220 -402.005440 -401.996307 -401.995362 -402.040739 32.502 -1836.806067 -1847.073369 -1857.148654 -1716.078983 28699 gdb_28700 Cc1ccc(o1)CC=O 4.16240 0.880770 0.790060 2.9088 78.58 -0.2136 -0.0254 0.1882 1446.8165 0.134341 -421.875916 -421.866996 -421.866051 -421.911161 31.340 -1767.799530 -1777.311938 -1786.794227 -1653.776124 28700 gdb_28701 CC1=CC=C(N1)OC=N 5.81706 0.838990 0.751690 2.6201 81.06 -0.1958 0.0122 0.2080 1491.4432 0.136108 -418.042778 -418.033945 -418.033001 -418.076999 31.887 -1711.631826 -1721.198201 -1730.681117 -1596.605662 28701 gdb_28702 Cc1ccc([nH]1)OC=O 5.59243 0.840250 0.755390 3.6934 75.48 -0.2069 -0.0057 0.2012 1459.5727 0.123791 -437.945444 -437.936779 -437.935835 -437.979523 30.891 -1662.824804 -1671.608047 -1680.497967 -1554.447097 28702 gdb_28703 Cc1ccc(o1)NC=N 3.54901 1.068380 0.942230 2.1672 78.64 -0.2091 0.0188 0.2279 1291.4990 0.136087 -418.041467 -418.032576 -418.031632 -418.076316 31.789 -1710.809162 -1720.339141 -1729.822057 -1596.177073 28703 gdb_28704 Cc1ccc([nH]1)NC=O 5.39134 0.919090 0.789090 5.1947 82.35 -0.1823 0.0091 0.1914 1408.5703 0.136395 -418.072288 -418.063288 -418.062344 -418.106834 32.324 -1730.149617 -1739.611198 -1749.094114 -1615.327393 28704 gdb_28705 Cc1ccc(o1)NC=O 5.37693 0.950760 0.811990 3.3000 78.10 -0.1969 -0.0041 0.1928 1362.1452 0.124332 -437.948529 -437.940108 -437.939164 -437.982056 30.459 -1664.760669 -1673.697025 -1682.586945 -1556.036577 28705 gdb_28706 CC1=CC=C(OC=N)O1 5.71399 0.869610 0.775010 3.3889 77.20 -0.2118 0.0024 0.2142 1442.0141 0.123634 -437.913456 -437.904952 -437.904008 -437.947492 30.355 -1642.752046 -1651.636318 -1660.526238 -1534.347356 28706 gdb_28707 Cc1ccc(o1)OC=O 5.33067 0.876910 0.783260 4.0068 71.47 -0.2242 -0.0129 0.2113 1406.2164 0.111282 -457.815842 -457.807493 -457.806549 -457.849863 29.376 -1593.769321 -1601.862305 -1610.159229 -1492.092783 28707 gdb_28708 Cc1cnc([nH]1)CC=O 3.25347 1.168460 0.868810 1.6607 76.71 -0.2077 -0.0392 0.1685 1297.8019 0.135971 -418.070269 -418.061578 -418.060634 -418.105079 30.879 -1728.882676 -1738.538157 -1748.021073 -1614.226114 28708 gdb_28709 Cc1cnc(o1)CC=O 3.78683 0.956830 0.814070 2.6265 73.71 -0.2356 -0.0333 0.2023 1385.5600 0.123092 -437.937861 -437.929155 -437.928211 -437.973098 30.054 -1658.066403 -1666.823919 -1675.713839 -1550.415352 28709 gdb_28710 CC1=CN=C(N1)OC=N 6.65822 0.849240 0.756730 2.6677 76.57 -0.2093 0.0071 0.2164 1459.9641 0.125030 -434.109852 -434.101218 -434.100274 -434.144073 30.509 -1605.117194 -1613.919263 -1622.809183 -1496.468403 28710 gdb_28711 Cc1cnc([nH]1)OC=O 6.64518 0.842940 0.754400 4.6624 71.34 -0.2203 -0.0124 0.2078 1435.6516 0.112619 -454.010356 -454.001890 -454.000946 -454.044415 29.572 -1554.953497 -1562.972434 -1571.269358 -1452.940614 28711 gdb_28712 Cc1cnc(o1)NC=N 5.65347 0.946560 0.814920 3.7752 78.57 -0.2039 0.0014 0.2054 1373.0435 0.125119 -434.103867 -434.095331 -434.094386 -434.137801 30.462 -1601.361552 -1610.225117 -1619.114410 -1492.532667 28712 gdb_28713 Cc1cnc([nH]1)NC=O 3.46188 1.192080 0.891660 0.4470 76.49 -0.2024 -0.0094 0.1930 1251.7556 0.126269 -434.147856 -434.139691 -434.138747 -434.180867 29.891 -1628.965046 -1638.061416 -1646.951336 -1519.556969 28713 gdb_28714 Cc1cnc(o1)NC=O 5.71419 0.946550 0.816170 4.9284 73.53 -0.2194 -0.0144 0.2051 1345.6007 0.112824 -454.005329 -453.997019 -453.996075 -454.039194 29.253 -1551.799009 -1559.915838 -1568.212762 -1449.664389 28714 gdb_28715 CC1=CN=C(OC=N)O1 6.52221 0.878400 0.777900 2.6878 72.68 -0.2274 -0.0071 0.2203 1413.7249 0.112519 -453.979980 -453.971630 -453.970686 -454.014059 29.068 -1535.892283 -1543.984012 -1552.280936 -1433.891950 28715 gdb_28716 Cc1cnc(o1)OC=O 6.51662 0.871640 0.775650 4.1063 67.51 -0.2391 -0.0265 0.2126 1389.7455 0.100065 -473.879886 -473.871696 -473.870752 -473.913718 28.173 -1485.353336 -1492.656913 -1500.360841 -1389.935573 28716 gdb_28717 Cc1[nH]c(cn1)CC=O 3.33601 1.141720 0.866710 2.9958 76.78 -0.2088 -0.0397 0.1691 1301.5943 0.135853 -418.069106 -418.060359 -418.059415 -418.103591 30.971 -1728.152883 -1737.773224 -1747.256140 -1613.292381 28717 gdb_28718 Cc1ncc(o1)CC=O 4.37545 0.878520 0.790660 2.3878 73.70 -0.2337 -0.0338 0.2000 1424.4921 0.122964 -437.937841 -437.929079 -437.928134 -437.972932 30.148 -1658.053853 -1666.776228 -1675.665521 -1550.311185 28718 gdb_28719 CC1=NC=C(N1)OC=N 6.28225 0.839370 0.758280 2.3896 76.47 -0.2147 0.0040 0.2187 1462.3107 0.124763 -434.102462 -434.093847 -434.092903 -434.136642 30.532 -1600.479902 -1609.293894 -1618.183814 -1491.805384 28719 gdb_28720 Cc1[nH]c(cn1)OC=O 6.03390 0.839280 0.761790 3.3159 71.05 -0.2273 -0.0145 0.2128 1431.4158 0.112410 -454.004637 -453.996184 -453.995240 -454.038681 29.553 -1551.364773 -1559.391868 -1567.688792 -1449.342477 28720 gdb_28721 Cc1ncc(o1)NC=N 3.70674 1.080160 0.947400 3.2758 74.06 -0.2284 0.0056 0.2341 1261.2950 0.124733 -434.103740 -434.094982 -434.094037 -434.138422 30.618 -1601.281859 -1610.006116 -1618.895409 -1492.922350 28721 gdb_28722 Cc1[nH]c(cn1)NC=O 5.58519 0.935140 0.805050 6.5856 77.02 -0.1994 0.0004 0.1998 1368.7567 0.125035 -434.132510 -434.123751 -434.122807 -434.166912 30.995 -1619.335293 -1628.058923 -1636.948843 -1510.800081 28722 gdb_28723 Cc1ncc(o1)NC=O 3.80222 1.062060 0.944320 3.4413 69.76 -0.2417 -0.0042 0.2375 1246.0748 0.112578 -454.005156 -453.996679 -453.995735 -454.040098 29.299 -1551.690450 -1559.702485 -1567.999409 -1450.231657 28723 gdb_28724 CC1=NC=C(OC=N)O1 4.58338 0.959440 0.816130 3.0356 71.75 -0.2332 -0.0040 0.2293 1357.9417 0.112038 -453.973807 -453.965359 -453.964415 -454.008321 29.251 -1532.018670 -1540.048903 -1548.345827 -1430.291304 28724 gdb_28725 Cc1ncc(o1)OC=O 5.73350 0.873880 0.789180 2.4986 67.06 -0.2469 -0.0231 0.2238 1379.8833 0.099850 -473.875749 -473.867558 -473.866614 -473.909716 28.189 -1482.757331 -1490.060281 -1497.764209 -1387.424282 28725 gdb_28726 c1cc([nH]c1CC=O)N 3.36572 1.031330 0.836330 1.9029 79.92 -0.1845 -0.0215 0.1630 1346.8020 0.136299 -418.049846 -418.040866 -418.039922 -418.084811 32.334 -1716.067060 -1725.541191 -1735.024107 -1601.507762 28726 gdb_28727 c1cc(oc1CC=O)N 4.28578 0.883000 0.795360 3.3986 75.91 -0.1890 -0.0209 0.1681 1406.6064 0.123415 -437.922148 -437.913361 -437.912417 -437.957111 31.277 -1648.206354 -1656.913042 -1665.802962 -1540.383365 28727 gdb_28728 NC1=CC=C(N1)OC=N 5.89174 0.841900 0.755280 3.0329 76.96 -0.1868 0.0152 0.2021 1452.5937 0.125161 -434.086659 -434.077907 -434.076963 -434.120827 31.636 -1590.563378 -1599.291400 -1608.181320 -1481.881329 28728 gdb_28729 c1cc([nH]c1N)OC=O 5.66493 0.843380 0.758790 4.3296 71.57 -0.1958 -0.0027 0.1931 1421.0129 0.112870 -453.989498 -453.980948 -453.980004 -454.023369 30.650 -1541.864914 -1549.831141 -1558.128065 -1439.734059 28729 gdb_28730 c1cc(oc1N)NC=N 3.62805 1.070000 0.949600 1.0424 75.52 -0.1829 0.0315 0.2144 1254.7230 0.125407 -434.088177 -434.079558 -434.078613 -434.122198 31.546 -1591.515936 -1600.327418 -1609.216710 -1482.741644 28730 gdb_28731 c1cc([nH]c1N)NC=O 3.37725 1.189720 0.882020 2.2648 78.72 -0.1693 0.0063 0.1755 1248.3860 0.126347 -434.125331 -434.116961 -434.116017 -434.158456 31.280 -1614.830406 -1623.798137 -1632.688057 -1505.493865 28731 gdb_28732 c1cc(oc1N)NC=O 5.45771 0.956930 0.815520 3.9605 74.98 -0.1781 0.0034 0.1814 1322.3869 0.113412 -453.993092 -453.984772 -453.983828 -454.026446 30.358 -1544.120181 -1552.230735 -1560.527659 -1441.664904 28732 gdb_28733 NC1=CC=C(OC=N)O1 4.46641 0.956490 0.815580 3.6517 72.50 -0.1915 0.0136 0.2051 1351.0945 0.112596 -453.959036 -453.950603 -453.949659 -453.993281 30.286 -1522.749735 -1530.789380 -1539.086304 -1420.853568 28733 gdb_28734 c1cc(oc1N)OC=O 5.14926 0.894620 0.794920 4.6312 67.83 -0.1983 -0.0063 0.1920 1357.6431 0.100284 -473.861721 -473.853459 -473.852515 -473.895730 29.346 -1473.954635 -1481.213032 -1488.916960 -1378.647941 28734 gdb_28735 c1c(oc(n1)CC=O)N 3.81401 0.973960 0.824010 3.2071 71.00 -0.2074 -0.0301 0.1772 1339.0401 0.112150 -453.983478 -453.974946 -453.974001 -454.018135 29.988 -1538.087310 -1546.064832 -1554.361128 -1436.449677 28735 gdb_28736 NC1=CN=C(N1)OC=N 6.78512 0.851890 0.759090 3.2852 72.36 -0.2006 0.0092 0.2097 1421.6279 0.114091 -450.153097 -450.144565 -450.143621 -450.187179 30.251 -1483.649649 -1491.626544 -1499.923468 -1381.291009 28736 gdb_28737 c1c([nH]c(n1)OC=O)N 6.72547 0.846860 0.759020 5.2173 67.23 -0.2101 -0.0100 0.2002 1394.8397 0.101696 -470.053786 -470.045463 -470.044519 -470.087503 29.310 -1433.602041 -1440.821532 -1448.525460 -1337.751924 28737 gdb_28738 c1c(oc(n1)NC=N)N 3.48753 1.210260 0.901620 0.9957 74.69 -0.1821 0.0062 0.1883 1223.6522 0.114407 -450.151329 -450.142906 -450.141962 -450.185530 30.203 -1482.540213 -1490.585506 -1498.882430 -1380.256246 28738 gdb_28739 c1c([nH]c(n1)NC=O)N 3.53124 1.196700 0.896110 1.0345 73.27 -0.1879 -0.0053 0.1826 1217.4114 0.115292 -450.190922 -450.182874 -450.181930 -450.223725 29.719 -1507.385177 -1515.665786 -1523.962710 -1404.223952 28739 gdb_28740 c1c(oc(n1)NC=O)N 3.53200 1.197500 0.898630 0.6776 68.83 -0.2219 -0.0178 0.2041 1206.0337 0.102034 -470.053642 -470.045476 -470.044531 -470.087370 28.807 -1433.511680 -1440.829690 -1448.532990 -1337.668465 28740 gdb_28741 NC1=CN=C(OC=N)O1 6.70188 0.877590 0.779260 1.9194 68.51 -0.2305 -0.0076 0.2229 1378.4057 0.101441 -470.024644 -470.016406 -470.015462 -470.058594 28.836 -1415.315174 -1422.588003 -1430.291931 -1319.611266 28741 gdb_28742 c1c(oc(n1)OC=O)N 6.69794 0.870850 0.777110 3.7220 63.36 -0.2422 -0.0267 0.2156 1354.3474 0.088942 -489.924518 -489.916417 -489.915473 -489.958239 27.973 -1364.756146 -1371.226392 -1378.337324 -1275.646103 28742 gdb_28743 c1c(oc(n1)N)CC=O 4.53399 0.879910 0.795430 2.9188 70.53 -0.2105 -0.0287 0.1818 1385.0824 0.112372 -453.989074 -453.980619 -453.979675 -454.023579 29.929 -1541.598850 -1549.624690 -1557.921614 -1439.865836 28743 gdb_28744 c1c(oc(n1)N)NC=N 5.61792 0.972550 0.829940 4.2098 74.18 -0.1825 0.0111 0.1936 1310.7066 0.114508 -450.157770 -450.149491 -450.148547 -450.190881 30.385 -1486.581999 -1494.717653 -1503.014577 -1383.614047 28744 gdb_28745 c1c(oc(n1)N)NC=O 5.68428 0.972700 0.831450 5.0002 69.44 -0.1961 -0.0045 0.1915 1283.8476 0.102235 -470.058897 -470.050870 -470.049926 -470.091965 29.114 -1436.809240 -1444.214474 -1451.918402 -1340.551869 28745 gdb_28746 NC1=NC=C(OC=N)O1 5.10312 0.922080 0.815540 2.6627 67.73 -0.2146 0.0062 0.2208 1339.0273 0.101491 -470.024739 -470.016615 -470.015670 -470.059024 28.929 -1415.374787 -1422.719153 -1430.422453 -1319.881095 28746 gdb_28747 c1c(oc(n1)N)OC=O 5.61138 0.889340 0.800840 3.3865 63.29 -0.2210 -0.0154 0.2056 1331.3370 0.089245 -489.926972 -489.919072 -489.918128 -489.960467 27.982 -1366.296053 -1372.892428 -1380.003360 -1277.044193 28747 gdb_28748 c1cc([nH]c1CC=O)O 3.36341 1.051290 0.845380 2.3249 75.35 -0.1878 -0.0235 0.1643 1309.6621 0.123756 -437.928283 -437.919544 -437.918600 -437.963079 31.463 -1652.056122 -1660.792930 -1669.682850 -1544.128339 28748 gdb_28749 OC1=CC=C(N1)OC=N 5.87448 0.845020 0.757690 3.3095 72.15 -0.1866 0.0149 0.2015 1421.0275 0.112522 -453.964569 -453.956054 -453.955109 -453.998336 30.939 -1526.221742 -1534.209932 -1542.506228 -1424.025626 28749 gdb_28750 c1cc([nH]c1O)OC=O 5.67968 0.846260 0.760430 4.2043 66.89 -0.1964 -0.0040 0.1924 1390.2301 0.100261 -473.867430 -473.859129 -473.858184 -473.900895 29.905 -1477.537084 -1484.771008 -1492.474308 -1381.889025 28750 gdb_28751 c1cc([nH]c1NC=O)O 3.41479 1.193800 0.884560 2.8058 74.08 -0.1731 0.0055 0.1786 1221.9440 0.113696 -454.003330 -453.995166 -453.994222 -454.036216 30.490 -1550.544619 -1558.753064 -1567.049988 -1447.795667 28751 gdb_28752 c1c([nH]c(n1)CC=O)O 3.35391 1.176310 0.878480 0.4663 68.81 -0.1961 -0.0377 0.1584 1234.9072 0.112427 -453.990982 -453.982687 -453.981743 -454.024871 29.840 -1542.796137 -1550.922379 -1559.219303 -1440.676578 28752 gdb_28753 OC1=CN=C(N1)OC=N 6.83249 0.854120 0.759210 3.0175 67.92 -0.1992 0.0078 0.2070 1391.6433 0.101397 -470.029814 -470.021459 -470.020514 -470.063968 29.532 -1418.559396 -1425.758806 -1433.462107 -1322.983500 28753 gdb_28754 c1c([nH]c(n1)NC=O)O 3.56402 1.202400 0.899080 0.9281 68.81 -0.1922 -0.0066 0.1855 1190.2378 0.102657 -470.067934 -470.060101 -470.059157 -470.100495 28.891 -1442.480039 -1450.007009 -1457.710937 -1345.904521 28754 gdb_28755 c1c([nH]c(n1)O)CC=O 3.48875 1.143270 0.877690 2.3359 68.62 -0.2003 -0.0385 0.1618 1238.8902 0.112995 -453.998829 -453.990759 -453.989815 -454.032126 29.435 -1547.720201 -1555.987632 -1564.284556 -1445.229156 28755 gdb_28756 OC1=NC=C(N1)OC=N 6.41875 0.845720 0.765680 2.0941 67.64 -0.2081 0.0058 0.2139 1390.7542 0.101816 -470.031867 -470.023862 -470.022918 -470.065190 29.033 -1419.847672 -1427.266710 -1434.970638 -1323.750316 28756 gdb_28757 c1c([nH]c(n1)O)OC=O 6.18655 0.846060 0.768750 2.8622 62.51 -0.2192 -0.0137 0.2055 1360.3370 0.089502 -489.934199 -489.926383 -489.925439 -489.967260 28.030 -1370.831061 -1377.480146 -1384.591078 -1281.306862 28757 gdb_28758 c1c(oc(n1)O)NC=N 3.95229 1.057920 0.962120 2.6157 66.07 -0.2241 0.0164 0.2405 1205.2618 0.102224 -470.032538 -470.024610 -470.023665 -470.065970 28.640 -1420.268730 -1427.736087 -1435.439388 -1324.239773 28758 gdb_28759 c1c([nH]c(n1)O)NC=O 5.73513 0.944050 0.810620 5.3636 68.01 -0.1925 0.0032 0.1957 1298.2569 0.102052 -470.062127 -470.053906 -470.052962 -470.096090 29.573 -1438.836094 -1446.119591 -1453.823519 -1343.140344 28759 gdb_28760 c1c(oc(n1)O)NC=O 4.22187 1.009800 0.949950 3.2427 61.95 -0.2338 0.0043 0.2382 1202.8981 0.089979 -489.933880 -489.926159 -489.925215 -489.967752 27.388 -1370.630886 -1377.339584 -1384.450516 -1281.615596 28760 gdb_28761 OC1=NC=C(OC=N)O1 5.14699 0.926500 0.817570 2.8387 63.19 -0.2316 0.0008 0.2324 1311.7537 0.089303 -489.901493 -489.893727 -489.892783 -489.935462 27.415 -1350.307752 -1356.988212 -1364.099144 -1261.353331 28761 gdb_28762 CC1=CC=C2C3CC3N12 3.11705 1.678590 1.228630 1.8067 83.96 -0.1899 0.0231 0.2130 1037.0358 0.149267 -364.788071 -364.780644 -364.779700 -364.819904 29.279 -1837.080916 -1848.419376 -1858.495288 -1714.434909 28762 gdb_28763 CC1=CN=C2C3CC3N12 3.22106 1.684000 1.249440 3.6135 78.81 -0.2089 0.0085 0.2175 1010.7207 0.137924 -380.845725 -380.838512 -380.837568 -380.877356 28.045 -1724.655148 -1735.238715 -1744.721631 -1608.259759 28763 gdb_28764 NC1=CC=C2C3CC3N12 3.16156 1.713540 1.258900 1.5812 80.60 -0.1697 0.0286 0.1983 995.6922 0.138524 -380.832624 -380.825420 -380.824476 -380.863973 29.017 -1716.434153 -1727.023367 -1736.506283 -1599.861806 28764 gdb_28765 OC1=CC=C2C3CC3N12 3.20883 1.708530 1.257500 1.0734 76.05 -0.1796 0.0283 0.2079 976.5529 0.126072 -400.710413 -400.703484 -400.702540 -400.741495 27.985 -1652.016589 -1661.889816 -1670.779736 -1542.014261 28765 gdb_28766 OC1=CN=C2C3CC3N12 3.30544 1.719640 1.279270 2.6029 71.13 -0.1983 0.0115 0.2098 949.5610 0.114626 -416.766486 -416.759745 -416.758801 -416.797469 26.762 -1538.598730 -1547.700748 -1555.997672 -1434.911653 28766 gdb_28767 OC1=NC=C2C3CC3N12 3.45060 1.659800 1.247950 2.5077 71.60 -0.1987 0.0232 0.2219 963.1814 0.115181 -416.775530 -416.768927 -416.767983 -416.806471 26.398 -1544.273921 -1553.462535 -1561.759459 -1440.560489 28767 gdb_28768 Cc1ccc2n1CC=C2 3.10806 1.704860 1.116250 1.7854 88.56 -0.1780 -0.0064 0.1716 1073.0556 0.149999 -364.869097 -364.861576 -364.860632 -364.900913 29.492 -1887.925460 -1899.204934 -1909.280846 -1765.268786 28768 gdb_28769 Cc1cnc2n1CC=C2 3.19958 1.710150 1.130180 3.9316 83.04 -0.1960 -0.0199 0.1761 1048.5771 0.138887 -380.927958 -380.920677 -380.919733 -380.959598 28.123 -1776.257096 -1786.797992 -1796.280908 -1659.867354 28769 gdb_28770 Cc1ncc2n1CC=C2 3.26857 1.687140 1.128420 3.6088 83.25 -0.1956 -0.0171 0.1785 1048.0979 0.138845 -380.928562 -380.921249 -380.920305 -380.960315 28.146 -1776.636111 -1787.156927 -1796.639843 -1660.317278 28770 gdb_28771 c1cc(n2c1C=CC2)N 3.16439 1.723350 1.126360 2.0005 85.91 -0.1630 -0.0006 0.1624 1040.3132 0.139207 -380.913579 -380.906208 -380.905264 -380.945114 29.273 -1767.234144 -1777.718564 -1787.201480 -1650.778514 28771 gdb_28772 c1cc(n2c1C=CC2)O 3.19803 1.728400 1.129910 0.9805 81.24 -0.1683 -0.0020 0.1663 1018.2755 0.126717 -400.791813 -400.784648 -400.783703 -400.823155 28.396 -1703.095822 -1712.820956 -1721.710248 -1593.256646 28772 gdb_28773 c1c(n2c(n1)C=CC2)O 3.27972 1.739730 1.144880 3.0227 75.92 -0.1862 -0.0169 0.1693 992.6660 0.115513 -416.848938 -416.842018 -416.841074 -416.880121 27.005 -1590.338102 -1599.327796 -1607.624720 -1486.776526 28773 gdb_28774 c1c2n(c(n1)O)CC=C2 3.39667 1.705790 1.143640 2.2844 75.86 -0.1880 -0.0143 0.1738 992.9326 0.116178 -416.858418 -416.851728 -416.850784 -416.889374 26.483 -1596.286887 -1605.420908 -1613.717832 -1492.582867 28774 gdb_28775 Cc1ccc2n1C=CC2 3.12376 1.686400 1.110210 1.4753 87.04 -0.1904 0.0006 0.1910 1081.4864 0.149759 -364.865436 -364.857891 -364.856946 -364.897252 29.696 -1885.628149 -1896.892564 -1906.967848 -1762.971475 28775 gdb_28776 Cc1cnc2n1C=CC2 3.21084 1.696190 1.125360 3.3885 81.61 -0.2063 -0.0115 0.1948 1055.5865 0.138463 -380.924537 -380.917199 -380.916255 -380.956215 28.434 -1774.110388 -1784.615516 -1794.098432 -1657.744491 28776 gdb_28777 Cc1cnc2n1cco2 3.40495 1.731440 1.156060 4.3350 72.71 -0.2106 0.0043 0.2149 998.7732 0.115147 -416.849115 -416.842195 -416.841250 -416.880391 26.631 -1590.449171 -1599.438865 -1607.735161 -1486.945954 28777 gdb_28778 Cc1ncc2n1C=CC2 3.28360 1.670800 1.122760 3.4751 82.07 -0.2067 -0.0115 0.1952 1055.9849 0.138561 -380.924861 -380.917505 -380.916561 -380.956682 28.347 -1774.313700 -1784.807533 -1794.290449 -1658.037538 28778 gdb_28779 c1cc(n2c1CC=C2)N 3.16908 1.700300 1.119700 1.0003 83.02 -0.1845 0.0050 0.1894 1050.4125 0.138829 -380.909296 -380.901769 -380.900824 -380.941295 29.404 -1764.546523 -1774.933052 -1784.415340 -1648.382057 28779 gdb_28780 c1c(n2c(n1)CC=C2)N 3.25779 1.711730 1.134930 2.9966 77.76 -0.1978 -0.0075 0.1903 1023.9650 0.127554 -396.967657 -396.960381 -396.959437 -396.999323 28.154 -1652.564404 -1662.219258 -1671.109178 -1542.568352 28780 gdb_28781 c1coc2n1c(cn2)N 3.45165 1.742380 1.165130 3.7689 68.48 -0.2120 0.0070 0.2190 968.6838 0.104115 -432.892154 -432.885200 -432.884256 -432.923793 26.391 -1468.852359 -1476.931538 -1484.635466 -1371.954302 28781 gdb_28782 c1cc(n2c1CC=C2)O 3.21005 1.711040 1.123830 0.5329 78.76 -0.1785 0.0057 0.1843 1025.9042 0.126252 -400.787111 -400.779823 -400.778879 -400.818613 28.692 -1700.145274 -1709.793225 -1718.683145 -1590.406500 28782 gdb_28783 c1c(n2c(n1)CC=C2)O 3.28946 1.725420 1.139720 2.4728 73.61 -0.1962 -0.0076 0.1886 999.2347 0.114968 -416.844523 -416.837487 -416.836543 -416.875823 27.373 -1587.567650 -1596.484552 -1604.781476 -1484.079493 28783 gdb_28784 c1cn2c(cnc2[nH]1)O 3.40293 1.747970 1.158650 3.5014 69.18 -0.1873 0.0257 0.2130 965.3922 0.103531 -432.901252 -432.894077 -432.893133 -432.932685 27.424 -1474.561436 -1482.501935 -1490.205863 -1377.534112 28784 gdb_28785 c1coc2n1c(cn2)O 3.48162 1.763980 1.170790 3.5722 64.74 -0.1977 0.0064 0.2041 942.3720 0.091437 -452.767197 -452.760453 -452.759509 -452.798332 25.731 -1402.711656 -1410.034058 -1417.144990 -1312.234898 28785 gdb_28786 c1c2n(c(n1)O)C=CC2 3.40882 1.690030 1.137780 2.2369 73.89 -0.1975 -0.0060 0.1915 1000.1699 0.115787 -416.853774 -416.847029 -416.846085 -416.884765 26.744 -1593.372735 -1602.472243 -1610.769167 -1489.690678 28786 gdb_28787 Cc1ccc2n1CCC2 2.93410 1.610700 1.073920 2.1218 87.27 -0.1829 0.0541 0.2369 1144.7191 0.174022 -366.072549 -366.064526 -366.063582 -366.105033 31.000 -2015.250801 -2027.992371 -2039.254275 -1879.642341 28787 gdb_28788 Cc1ccc2n1CCN2 3.01721 1.624050 1.085730 2.7266 83.53 -0.1702 0.0563 0.2265 1114.9753 0.162499 -382.108321 -382.100346 -382.099402 -382.140784 30.594 -1889.093882 -1900.976392 -1911.645300 -1759.849618 28788 gdb_28789 Cc1ccc2n1CCO2 3.08233 1.632050 1.093480 2.9668 79.44 -0.1737 0.0545 0.2282 1092.7187 0.149864 -401.984581 -401.976741 -401.975797 -402.016979 29.667 -1823.716857 -1834.795528 -1844.871440 -1701.169369 28789 gdb_28790 Cc1cnc2n1CCO2 3.17239 1.643630 1.108630 5.0348 74.35 -0.1945 0.0441 0.2386 1067.0711 0.138847 -418.047512 -418.039895 -418.038951 -418.079793 28.236 -1714.602454 -1724.931880 -1734.414796 -1598.358922 28790 gdb_28791 Cc1ncc2n1CCO2 3.22992 1.618030 1.104970 4.6663 74.92 -0.1922 0.0406 0.2329 1067.8321 0.138652 -418.043212 -418.035583 -418.034639 -418.075525 28.363 -1711.904165 -1722.226061 -1731.708977 -1595.680713 28791 gdb_28792 c1cc(n2c1CCC2)N 2.97751 1.624050 1.083560 1.6431 83.49 -0.1724 0.0610 0.2334 1112.5687 0.163209 -382.116463 -382.108553 -382.107609 -382.148768 30.724 -1894.203060 -1906.126358 -1916.795266 -1764.859650 28792 gdb_28793 c1cc2n(c1N)CCN2 3.06061 1.636470 1.094900 2.5207 79.66 -0.1651 0.0622 0.2274 1083.3589 0.151708 -398.152032 -398.144187 -398.143242 -398.184306 30.272 -1767.918756 -1778.993663 -1789.068947 -1644.933267 28793 gdb_28794 c1cc2n(c1N)CCO2 3.12199 1.643140 1.101770 2.3993 75.39 -0.1713 0.0569 0.2282 1062.1356 0.138957 -418.028173 -418.020358 -418.019414 -418.060680 29.418 -1702.467058 -1712.672236 -1722.155152 -1586.365342 28794 gdb_28795 c1c(n2c(n1)OCC2)N 3.21440 1.657710 1.117410 4.6187 70.41 -0.1876 0.0472 0.2348 1035.5037 0.127899 -434.090476 -434.082868 -434.081924 -434.122884 28.003 -1592.958579 -1602.404472 -1611.294392 -1483.172115 28795 gdb_28796 c1cc(n2c1CCC2)O 3.01039 1.632790 1.086810 1.0060 79.26 -0.1712 0.0658 0.2370 1088.5963 0.150623 -401.994758 -401.987073 -401.986129 -402.026755 29.963 -1830.103016 -1841.278951 -1851.354863 -1707.303897 28796 gdb_28797 c1cc(n2c1NCC2)O 3.09331 1.648360 1.099790 1.7722 75.43 -0.1620 0.0671 0.2291 1057.9727 0.139119 -418.029840 -418.022196 -418.021252 -418.061846 29.545 -1703.513115 -1713.825598 -1723.308514 -1587.097018 28797 gdb_28798 c1cc2n(c1O)CCO2 3.15794 1.658530 1.107560 2.1498 71.32 -0.1638 0.0672 0.2310 1035.5022 0.126357 -437.905465 -437.897878 -437.896934 -437.937533 28.742 -1637.737622 -1647.197320 -1656.087240 -1528.097994 28798 gdb_28799 c1c(n2c(n1)CCC2)O 3.07611 1.645970 1.099910 2.9386 74.56 -0.1896 0.0519 0.2414 1062.8423 0.139452 -418.053987 -418.046507 -418.045562 -418.085895 28.629 -1718.665575 -1729.080969 -1738.563258 -1602.187982 28799 gdb_28800 c1c(n2c(n1)NCC2)O 3.18017 1.665400 1.115560 3.1863 70.76 -0.1713 0.0641 0.2354 1030.7674 0.128043 -434.092932 -434.085510 -434.084566 -434.124744 28.257 -1594.499741 -1604.062351 -1612.952271 -1484.339282 28800 gdb_28801 c1c(n2c(n1)OCC2)O 3.24064 1.674710 1.123540 4.2174 66.50 -0.1845 0.0561 0.2407 1009.0876 0.115348 -453.967191 -453.959862 -453.958918 -453.999106 27.237 -1527.867071 -1536.599486 -1544.896410 -1424.508808 28801 gdb_28802 c1c2n(c(n1)O)CCC2 3.18295 1.612320 1.099630 2.8359 74.33 -0.1921 0.0557 0.2478 1063.0186 0.140089 -418.062389 -418.055172 -418.054228 -418.094007 28.119 -1723.937905 -1734.518335 -1744.001251 -1607.278335 28802 gdb_28803 c1c2n(c(n1)O)CCN2 3.27246 1.628870 1.112670 3.3319 70.72 -0.1821 0.0576 0.2397 1032.7038 0.128593 -434.097062 -434.089920 -434.088976 -434.128621 27.675 -1597.091354 -1606.829666 -1615.719586 -1486.772134 28803 gdb_28804 c1c2n(c(n1)O)CCO2 3.34020 1.639770 1.120370 3.4652 66.87 -0.1848 0.0574 0.2422 1010.5159 0.115856 -453.971805 -453.964763 -453.963819 -454.003357 26.816 -1530.762397 -1539.674908 -1547.971832 -1427.176349 28804 gdb_28805 Cc1cccc(=O)cc1 3.42564 1.237200 0.914060 4.7318 90.29 -0.2294 -0.0732 0.1562 1243.6623 0.137633 -384.744797 -384.736880 -384.735935 -384.777538 29.927 -1822.197030 -1832.339458 -1841.821746 -1706.858365 28805 gdb_28806 Cc1cccc(=O)cn1 3.34985 1.308360 0.963110 4.0061 86.62 -0.2351 -0.0805 0.1547 1185.4693 0.124890 -400.787861 -400.779926 -400.778982 -400.820839 29.460 -1700.615906 -1709.857859 -1718.747779 -1591.803335 28806 gdb_28807 Cc1cccc(=O)nc1 3.12316 1.378580 1.047600 5.1251 82.81 -0.2460 -0.0748 0.1712 1136.4961 0.125035 -400.793148 -400.785300 -400.784355 -400.825680 29.354 -1703.933546 -1713.230092 -1722.119384 -1594.841106 28807 gdb_28808 CC1=CC=NC(=N)C=N1 3.09624 1.439090 1.116590 3.0452 83.73 -0.2416 -0.0714 0.1702 1097.1696 0.125299 -396.948421 -396.940553 -396.939609 -396.980958 29.415 -1640.493641 -1649.777009 -1658.666929 -1531.044149 28808 gdb_28809 CC1=CC=NC(=N)N=C1 3.05800 1.463360 1.151240 5.3580 81.20 -0.2507 -0.0819 0.1687 1080.4144 0.125589 -396.946864 -396.939114 -396.938170 -396.979158 29.196 -1639.516610 -1648.874024 -1657.763944 -1529.914633 28809 gdb_28810 Cc1ccc(=O)ncc1 3.23162 1.347010 1.034620 5.4311 82.50 -0.2453 -0.0759 0.1694 1143.4433 0.125117 -400.793597 -400.785794 -400.784850 -400.826051 29.280 -1704.215298 -1713.540081 -1722.430001 -1595.073912 28810 gdb_28811 Cc1ccnc(=O)cn1 3.09051 1.449860 1.128190 4.1270 78.07 -0.2445 -0.0785 0.1660 1072.3691 0.112824 -416.842168 -416.834408 -416.833463 -416.874629 28.605 -1586.089866 -1594.552452 -1602.848749 -1483.330247 28811 gdb_28812 Cc1ccnc(=O)nc1 3.07094 1.478370 1.163820 6.1485 75.67 -0.2517 -0.0881 0.1637 1054.8384 0.113410 -416.847338 -416.839742 -416.838797 -416.879500 28.212 -1589.334087 -1597.899585 -1606.195882 -1486.386843 28812 gdb_28813 CC1=CN=CC(=N)C=N1 3.25102 1.381940 1.035350 1.1048 87.51 -0.2350 -0.0714 0.1636 1139.7360 0.125078 -396.936059 -396.928158 -396.927214 -396.968692 29.534 -1632.736375 -1641.999035 -1650.888955 -1523.347123 28813 gdb_28814 CC1=CN=CC(=N)N=C1 3.12927 1.426460 1.096860 3.3223 83.81 -0.2399 -0.0722 0.1677 1106.7664 0.125406 -396.944445 -396.936565 -396.935621 -396.976976 29.404 -1637.998665 -1647.274503 -1656.164423 -1528.545408 28814 gdb_28815 Cc1ccc(=O)cnc1 3.46163 1.277000 0.943300 4.4384 86.50 -0.2358 -0.0835 0.1523 1199.2305 0.125040 -400.785253 -400.777279 -400.776335 -400.818512 29.385 -1698.979362 -1708.196842 -1717.086762 -1590.343122 28815 gdb_28816 Cc1cncc(=O)cn1 3.36800 1.352210 1.001170 2.7181 82.72 -0.2470 -0.0879 0.1591 1138.9984 0.112520 -416.827023 -416.819148 -416.818204 -416.859842 28.805 -1576.586242 -1584.976665 -1593.273589 -1474.051271 28816 gdb_28817 Cc1cncc(=O)nc1 3.16790 1.424650 1.105800 4.0876 78.24 -0.2445 -0.0789 0.1656 1083.9647 0.112958 -416.838430 -416.830664 -416.829720 -416.870869 28.585 -1583.744237 -1592.203059 -1600.499983 -1480.970813 28817 gdb_28818 CC1=NC=CC(=N)C=N1 3.20870 1.395010 1.061300 1.4432 85.77 -0.2375 -0.0737 0.1638 1125.6450 0.125139 -396.945135 -396.937211 -396.936266 -396.977764 29.570 -1638.431647 -1647.679874 -1656.569167 -1529.039885 28818 gdb_28819 CC1=NC=CC(=N)N=C1 3.12652 1.418360 1.084510 3.0203 84.24 -0.2350 -0.0825 0.1526 1114.0009 0.125152 -396.943080 -396.935194 -396.934250 -396.975659 29.560 -1637.142116 -1646.414189 -1655.304109 -1527.718979 28819 gdb_28820 Cc1ccc(=O)ccn1 3.55665 1.260270 0.935920 3.4064 85.07 -0.2464 -0.0892 0.1572 1203.6796 0.125168 -400.790474 -400.782520 -400.781576 -400.823814 29.315 -1702.255587 -1711.485617 -1720.375537 -1593.670175 28820 gdb_28821 CC1=NC=CC(=O)C=N1 3.28382 1.377350 1.044350 2.1399 80.36 -0.2455 -0.0837 0.1618 1114.7369 0.112654 -416.838801 -416.830949 -416.830005 -416.871435 28.798 -1583.977043 -1592.381899 -1600.678823 -1481.325983 28821 gdb_28822 Cc1cnc(=O)ccn1 3.10929 1.433790 1.110380 3.8568 78.20 -0.2507 -0.0865 0.1642 1082.5131 0.112721 -416.838684 -416.830928 -416.829984 -416.871112 28.709 -1583.903625 -1592.368721 -1600.665645 -1481.123298 28822 gdb_28823 CC1=NC=NC(=N)C=C1 3.25831 1.385140 1.078220 3.2836 82.72 -0.2449 -0.0778 0.1671 1117.6605 0.125540 -396.951377 -396.943513 -396.942568 -396.983945 29.391 -1642.348558 -1651.634436 -1660.523728 -1532.918518 28823 gdb_28824 CC1=NC=NC(=N)C=N1 3.07298 1.509610 1.198060 1.6377 77.28 -0.2490 -0.0775 0.1715 1038.0099 0.113646 -413.005440 -412.997687 -412.996743 -413.037873 28.499 -1527.669405 -1536.135757 -1544.432681 -1424.532026 28824 gdb_28825 CC1=NC=NC(=N)N=C1 3.04005 1.525460 1.221730 4.1590 75.94 -0.2511 -0.0921 0.1591 1028.8868 0.113543 -412.997442 -412.989749 -412.988805 -413.029769 28.476 -1522.650588 -1531.154590 -1539.451514 -1419.446693 28825 gdb_28826 Cc1ccc(=O)ncn1 3.20077 1.409350 1.106260 4.8980 76.51 -0.2505 -0.0840 0.1666 1083.9494 0.113083 -416.846038 -416.838301 -416.837357 -416.878454 28.550 -1588.518326 -1596.995345 -1605.292269 -1485.730469 28826 gdb_28827 CC1=NC=NC(=O)C=N1 3.07769 1.517320 1.208010 3.2223 71.86 -0.2485 -0.0859 0.1627 1015.2553 0.101149 -432.898579 -432.890925 -432.889981 -432.930958 27.695 -1472.884105 -1480.524027 -1488.227955 -1376.450404 28827 gdb_28828 Cc1cnc(=O)ncn1 3.05770 1.538580 1.232550 5.2982 70.64 -0.2539 -0.0995 0.1544 1005.3204 0.101288 -432.896925 -432.889370 -432.888426 -432.929150 27.525 -1471.846205 -1479.548250 -1487.252178 -1375.315868 28828 gdb_28829 c1cc(ccc(=O)c1)N 3.46722 1.254650 0.921830 6.3052 89.25 -0.2051 -0.0617 0.1434 1202.2495 0.126863 -400.799298 -400.791634 -400.790690 -400.831484 29.902 -1707.792726 -1717.204734 -1726.094654 -1598.483169 28829 gdb_28830 c1cc(=O)cnc(c1)N 3.44734 1.320790 0.957580 5.7204 86.53 -0.2094 -0.0745 0.1349 1151.9901 0.114348 -416.848463 -416.840725 -416.839781 -416.881462 29.343 -1590.040035 -1598.516427 -1606.813351 -1487.618016 28830 gdb_28831 c1cc(cnc(=O)c1)N 3.20031 1.384090 1.038370 6.6432 82.65 -0.2169 -0.0663 0.1506 1107.7899 0.114146 -416.845755 -416.838146 -416.837202 -416.877761 29.403 -1588.340741 -1596.898081 -1605.195005 -1485.295605 28831 gdb_28832 NC1=CC=NC(=N)N=C1 3.10031 1.487120 1.154890 6.3174 79.84 -0.2298 -0.0688 0.1610 1044.6011 0.114923 -413.002618 -412.995107 -412.994163 -413.034460 29.125 -1525.898575 -1534.516784 -1542.813708 -1422.390338 28832 gdb_28833 c1cc(=O)nccc1N 3.31793 1.354530 1.024250 6.9879 81.26 -0.2266 -0.0640 0.1627 1113.6467 0.114479 -416.850129 -416.842541 -416.841597 -416.882199 29.224 -1591.085465 -1599.655983 -1607.952907 -1488.080490 28833 gdb_28834 c1cnc(=O)cnc1N 3.19094 1.456630 1.104250 6.2057 77.46 -0.2311 -0.0696 0.1614 1048.4165 0.102326 -432.903058 -432.895514 -432.894570 -432.935106 28.501 -1475.694718 -1483.403666 -1491.107594 -1379.053311 28834 gdb_28835 c1cnc(=O)ncc1N 3.11283 1.501510 1.166760 7.2094 74.34 -0.2408 -0.0748 0.1660 1019.5749 0.102670 -432.903113 -432.895736 -432.894792 -432.934830 28.201 -1475.729231 -1483.542973 -1491.246901 -1378.880119 28835 gdb_28836 NC1=CN=CC(=N)C=N1 3.42800 1.374230 0.995320 3.0815 89.46 -0.2051 -0.0731 0.1320 1126.1229 0.114509 -412.993729 -412.986006 -412.985062 -413.026511 29.347 -1520.320648 -1528.805824 -1537.102748 -1417.402269 28836 gdb_28837 NC1=CN=CC(=N)N=C1 3.20085 1.434950 1.086700 4.3449 83.06 -0.2164 -0.0683 0.1481 1078.5555 0.114639 -412.994291 -412.986692 -412.985748 -413.026353 29.182 -1520.673308 -1529.236295 -1537.533219 -1417.303123 28837 gdb_28838 c1cc(=O)cncc1N 3.52499 1.290870 0.945590 6.2863 86.21 -0.2155 -0.0734 0.1420 1162.1784 0.114258 -416.839178 -416.831473 -416.830529 -416.871690 29.323 -1584.213614 -1592.710713 -1601.007637 -1481.485998 28838 gdb_28839 c1c(=O)cnc(cn1)N 3.50737 1.356370 0.980370 5.3159 83.90 -0.2194 -0.0871 0.1324 1114.2001 0.101836 -432.887014 -432.879249 -432.878304 -432.920167 28.738 -1465.626963 -1473.197232 -1480.900532 -1369.678955 28839 gdb_28840 c1c(cnc(=O)cn1)N 3.24075 1.429740 1.089290 5.8045 78.32 -0.2242 -0.0748 0.1494 1059.0160 0.101880 -432.888335 -432.880744 -432.879800 -432.920380 28.694 -1466.455903 -1474.135358 -1481.839286 -1369.812614 28840 gdb_28841 NC1=NC=CC(=N)N=C1 3.23179 1.427070 1.070980 4.3946 82.93 -0.2179 -0.0723 0.1455 1085.5607 0.114863 -413.005963 -412.998360 -412.997415 -413.038106 29.276 -1527.997593 -1536.558070 -1544.854367 -1424.678236 28841 gdb_28842 NC1=NC=CC(=O)C=N1 3.45477 1.379380 1.014920 4.2084 79.28 -0.2293 -0.0808 0.1486 1093.0254 0.102672 -432.906782 -432.899203 -432.898259 -432.939238 28.327 -1478.031561 -1485.718546 -1493.422474 -1381.646179 28842 gdb_28843 c1cnc(cnc1=O)N 3.19903 1.445440 1.100200 5.0082 76.75 -0.2337 -0.0739 0.1598 1052.2386 0.102333 -432.902510 -432.894995 -432.894051 -432.934498 28.525 -1475.350843 -1483.077988 -1490.781916 -1378.671786 28843 gdb_28844 NC1=NC=NC(=N)C=N1 3.21097 1.511910 1.157140 3.5491 76.04 -0.2413 -0.0688 0.1725 1019.8555 0.103471 -429.073517 -429.065990 -429.065046 -429.105676 28.159 -1421.784164 -1429.503153 -1437.207081 -1324.852222 28844 gdb_28845 NC1=NC=NC(=N)N=C1 3.09686 1.554210 1.221140 5.5166 74.08 -0.2446 -0.0753 0.1693 994.3283 0.103310 -429.064216 -429.056766 -429.055822 -429.096104 28.205 -1415.947703 -1423.715010 -1431.418938 -1318.845705 28845 gdb_28846 c1cc(=O)ncnc1N 3.29295 1.425010 1.095090 6.4198 74.67 -0.2415 -0.0682 0.1733 1052.9599 0.102821 -432.912868 -432.905349 -432.904405 -432.944916 28.285 -1481.850581 -1489.575217 -1497.279145 -1385.209175 28846 gdb_28847 NC1=NC=NC(=O)C=N1 3.17630 1.532090 1.182680 5.0481 70.15 -0.2405 -0.0759 0.1647 990.2056 0.091045 -448.966937 -448.959554 -448.958610 -448.998890 27.309 -1367.175194 -1374.095990 -1381.206922 -1276.851548 28847 gdb_28848 c1c(ncnc(=O)n1)N 3.10660 1.570030 1.234600 6.6834 68.75 -0.2476 -0.0820 0.1656 969.7979 0.091011 -448.963936 -448.956611 -448.955666 -448.995702 27.294 -1365.292039 -1372.249231 -1379.359536 -1274.851049 28848 gdb_28849 OC1=CC=CC(=N)N=C1 3.22077 1.375480 1.020830 3.4166 82.81 -0.2184 -0.0743 0.1441 1114.2086 0.114138 -416.825142 -416.817641 -416.816697 -416.857256 28.848 -1575.405898 -1584.031009 -1592.327933 -1472.428533 28849 gdb_28850 c1cc(ccc(=O)c1)O 3.47007 1.259360 0.924010 5.2584 82.79 -0.2218 -0.0704 0.1514 1177.3752 0.114614 -420.676633 -420.669323 -420.668378 -420.708631 28.291 -1643.090273 -1651.835866 -1660.132163 -1540.400308 28850 gdb_28851 c1cc(=O)cnc(c1)O 3.47493 1.321400 0.957350 3.1092 80.27 -0.2290 -0.0898 0.1392 1129.3397 0.102479 -436.728192 -436.720940 -436.719996 -436.760836 27.347 -1526.839839 -1534.732647 -1542.436575 -1430.932618 28851 gdb_28852 c1cc(cnc(=O)c1)O 3.21553 1.387140 1.041240 4.3438 76.59 -0.2366 -0.0785 0.1581 1083.4249 0.101770 -436.721523 -436.714193 -436.713248 -436.753393 27.932 -1522.654981 -1530.498844 -1538.202144 -1426.262069 28852 gdb_28853 OC1=CC=NC(=N)C=C1 3.40716 1.331620 0.996290 4.5914 82.20 -0.2248 -0.0701 0.1547 1127.7928 0.114775 -416.830989 -416.823649 -416.822705 -416.863118 28.334 -1579.074943 -1587.801083 -1596.098007 -1476.106991 28853 gdb_28854 OC1=CC=NC(=N)C=N1 3.24061 1.446070 1.091060 2.2672 77.65 -0.2369 -0.0783 0.1586 1052.1223 0.102833 -432.886968 -432.879789 -432.878845 -432.918850 27.358 -1465.598098 -1473.536087 -1481.240015 -1368.852525 28854 gdb_28855 c1cc(=O)nccc1O 3.30983 1.364900 1.033360 5.6553 75.44 -0.2446 -0.0739 0.1707 1086.3808 0.102246 -436.726093 -436.718899 -436.717955 -436.757902 27.531 -1525.522697 -1533.451901 -1541.155829 -1429.091507 28855 gdb_28856 c1cnc(=O)cnc1O 3.21991 1.461080 1.108500 3.8929 71.83 -0.2506 -0.0855 0.1652 1024.4294 0.090393 -452.780528 -452.773481 -452.772537 -452.812236 26.517 -1411.076978 -1418.209246 -1425.320178 -1320.959783 28856 gdb_28857 c1cc(=O)cncc1O 3.52276 1.296780 0.947860 4.5448 79.45 -0.2342 -0.0828 0.1514 1137.5896 0.102022 -436.716218 -436.708869 -436.707925 -436.748642 27.683 -1519.326046 -1527.157986 -1534.861914 -1423.280773 28857 gdb_28858 OC1=NC=CC(=N)C=N1 3.35717 1.407420 1.050310 0.9215 78.34 -0.2340 -0.0816 0.1524 1074.7145 0.103184 -432.886765 -432.879633 -432.878689 -432.918676 27.126 -1465.470713 -1473.438195 -1481.142123 -1368.743339 28858 gdb_28859 c1cc(nccc1=O)O 3.59925 1.294820 0.952250 3.3678 77.13 -0.2446 -0.0847 0.1598 1132.6672 0.103062 -436.736713 -436.729569 -436.728625 -436.768843 27.023 -1532.186843 -1540.147422 -1547.851350 -1435.957083 28859 gdb_28860 OC1=NC=CC(=O)C=N1 3.43315 1.391390 1.035160 2.7794 72.85 -0.2509 -0.0916 0.1593 1062.4209 0.090744 -452.780970 -452.773928 -452.772984 -452.812869 26.301 -1411.354337 -1418.489742 -1425.600674 -1321.356996 28860 gdb_28861 OC1=NC=NC(=N)C=C1 3.42980 1.393440 1.054960 2.9473 75.80 -0.2475 -0.0778 0.1697 1070.7997 0.103492 -432.897535 -432.890408 -432.889464 -432.929495 27.014 -1472.228985 -1480.199605 -1487.903533 -1375.532358 28861 gdb_28862 OC1=NC=NC(=N)C=N1 3.19852 1.526820 1.184900 1.9554 70.16 -0.2564 -0.0805 0.1758 989.1897 0.091581 -448.947555 -448.940579 -448.939634 -448.979252 26.079 -1355.012814 -1362.189007 -1369.299312 -1264.528526 28862 gdb_28863 c1cc(=O)ncnc1O 3.31836 1.430950 1.098670 4.4241 69.30 -0.2555 -0.0824 0.1731 1029.6918 0.090981 -452.791590 -452.784606 -452.783661 -452.823270 26.211 -1418.018483 -1425.190283 -1432.300588 -1327.883718 28863 gdb_28864 OC1=NC=NC(=O)C=N1 3.18159 1.542300 1.204910 2.9839 64.60 -0.2550 -0.0884 0.1665 962.5631 0.079118 -468.840314 -468.833461 -468.832517 -468.871872 25.258 -1299.989060 -1306.353884 -1312.871820 -1216.155113 28864 gdb_28865 Cc1cccc(c1C)N 2.23791 1.759640 0.998310 1.5425 91.41 -0.1947 0.0126 0.2073 1203.1472 0.172278 -366.093244 -366.084344 -366.083400 -366.126175 34.839 -2028.237100 -2040.428345 -2051.690249 -1892.909136 28865 gdb_28866 Cc1cncc(c1C)N 2.26104 1.784870 1.011060 3.3242 87.02 -0.2073 -0.0079 0.1994 1174.5559 0.160717 -382.143020 -382.134214 -382.133270 -382.176011 33.726 -1910.867816 -1922.228867 -1932.897775 -1781.954878 28866 gdb_28867 Cc1c(ncnc1N)C 2.37723 1.801220 1.038610 3.5679 82.28 -0.2277 -0.0112 0.2165 1135.0629 0.149187 -398.210928 -398.202251 -398.201306 -398.243903 32.789 -1804.876526 -1815.429345 -1825.504630 -1682.330921 28867 gdb_28868 Cc1cccc(c1C)O 2.24568 1.764890 1.000530 1.8050 86.58 -0.2112 0.0057 0.2169 1181.4804 0.159600 -385.972073 -385.963260 -385.962316 -386.005191 33.796 -1964.472145 -1975.829431 -1986.498339 -1835.999090 28868 gdb_28869 Cc1c(nccc1O)C 2.31673 1.781800 1.019980 2.8139 82.12 -0.2405 -0.0028 0.2377 1147.5913 0.148146 -402.025763 -402.017136 -402.016192 -402.058876 32.561 -1849.558932 -1860.143754 -1870.219666 -1727.460113 28869 gdb_28870 Cc1cncc(c1C)O 2.26747 1.790360 1.013050 3.9793 82.24 -0.2244 -0.0154 0.2090 1153.3855 0.148019 -402.020226 -402.011501 -402.010557 -402.053460 32.700 -1846.084415 -1856.607741 -1866.683653 -1724.061525 28870 gdb_28871 Cc1ccnc(c1C)O 2.32659 1.788420 1.023930 1.4766 82.37 -0.2236 -0.0137 0.2099 1145.4907 0.148559 -402.036507 -402.027951 -402.027007 -402.069677 32.172 -1856.300889 -1866.930264 -1877.006176 -1734.237838 28871 gdb_28872 Cc1c(ncnc1O)C 2.38828 1.813330 1.044020 1.6248 77.67 -0.2483 -0.0229 0.2254 1112.2994 0.136928 -418.093030 -418.084574 -418.083629 -418.126295 31.112 -1743.165409 -1752.968354 -1762.450643 -1627.539345 28872 gdb_28873 Cc1cccc(c1N)N 2.28366 1.785920 1.011910 1.2700 88.29 -0.1840 0.0219 0.2059 1169.3015 0.162008 -382.145807 -382.137276 -382.136332 -382.178226 33.998 -1912.616684 -1924.150299 -1934.819207 -1783.344810 28873 gdb_28874 Cc1c(c(ncn1)N)N 2.43044 1.823240 1.052050 3.6301 79.79 -0.2081 -0.0075 0.2006 1102.5732 0.138847 -414.261011 -414.252730 -414.251786 -414.293442 31.917 -1687.699888 -1697.612020 -1707.094936 -1571.190292 28874 gdb_28875 Cc1cccc(c1N)O 2.29590 1.794030 1.014520 1.2669 84.07 -0.1872 0.0180 0.2052 1147.6347 0.148904 -402.024891 -402.016394 -402.015450 -402.057257 33.604 -1849.011744 -1859.678142 -1869.754054 -1726.444176 28875 gdb_28876 Cc1c(c(ccn1)O)N 2.37169 1.808620 1.033800 2.9187 80.09 -0.2006 0.0053 0.2059 1114.4141 0.137413 -418.077467 -418.069164 -418.068220 -418.109758 32.406 -1733.399486 -1743.298441 -1752.781357 -1617.162229 28876 gdb_28877 Cc1ccnc(c1N)O 2.38161 1.810220 1.036200 1.9843 80.02 -0.1970 -0.0026 0.1945 1113.2393 0.137930 -418.087679 -418.079502 -418.078558 -418.119911 31.988 -1739.807608 -1749.785629 -1759.268545 -1623.533328 28877 gdb_28878 Cc1c(c(ncn1)O)N 2.45023 1.831740 1.056140 2.6525 75.67 -0.2121 -0.0136 0.1985 1080.6260 0.126259 -434.143203 -434.135139 -434.134195 -434.175465 30.947 -1626.045246 -1635.204995 -1644.094915 -1516.167166 28878 gdb_28879 Cc1c(cccc1N)N 2.25634 1.791650 1.007910 2.1902 88.41 -0.1863 0.0216 0.2079 1168.2921 0.161606 -382.144366 -382.135685 -382.134741 -382.176932 34.591 -1911.712444 -1923.151933 -1933.820841 -1782.532813 28879 gdb_28880 Cc1c(cccc1O)N 2.26457 1.796750 1.009970 2.6738 83.70 -0.1956 0.0153 0.2108 1146.7584 0.148939 -402.023048 -402.014509 -402.013565 -402.055637 33.519 -1847.855245 -1858.495288 -1868.571200 -1725.427612 28880 gdb_28881 Cc1c(ccnc1O)N 2.34642 1.826490 1.034390 2.7389 79.49 -0.2196 0.0046 0.2242 1109.8146 0.138084 -418.091269 -418.083072 -418.082127 -418.123587 32.010 -1742.060365 -1752.025836 -1761.508124 -1625.840051 28881 gdb_28882 Cc1c(cncc1N)N 2.27852 1.818840 1.020800 3.6657 84.26 -0.1967 -0.0006 0.1961 1139.8774 0.150040 -398.193354 -398.184799 -398.183855 -398.225905 33.449 -1793.848683 -1804.478058 -1814.553970 -1671.037014 28882 gdb_28883 Cc1c(cncc1O)N 2.28567 1.824200 1.022700 4.4832 79.60 -0.2064 -0.0073 0.1991 1118.7820 0.137337 -418.070517 -418.062090 -418.061146 -418.103108 32.415 -1729.038299 -1738.859442 -1748.342358 -1612.989294 28883 gdb_28884 Cc1c(ncnc1N)N 2.39842 1.840360 1.050620 3.7472 79.46 -0.2177 0.0041 0.2218 1099.0639 0.139009 -414.271030 -414.262709 -414.261765 -414.303483 32.259 -1693.986901 -1703.873933 -1713.356849 -1577.491110 28884 gdb_28885 Cc1c(ncnc1O)N 2.41154 1.855080 1.055980 2.2746 74.98 -0.2272 -0.0035 0.2237 1076.0381 0.126696 -434.154611 -434.146543 -434.145598 -434.186968 30.823 -1633.203869 -1642.361108 -1651.250400 -1523.385402 28885 gdb_28886 Cc1cccc(c1O)N 2.30174 1.796780 1.016520 1.4968 84.23 -0.1864 0.0172 0.2036 1148.6133 0.148701 -402.024752 -402.016100 -402.015156 -402.057363 33.801 -1848.924521 -1859.493655 -1869.569567 -1726.510692 28886 gdb_28887 Cc1cncc(c1O)N 2.33082 1.818590 1.029140 3.2938 79.86 -0.2016 0.0020 0.2036 1120.5565 0.137456 -418.075001 -418.066579 -418.065634 -418.107457 32.465 -1731.852049 -1741.676330 -1751.158618 -1615.718331 28887 gdb_28888 Cc1c(c(ncn1)N)O 2.45269 1.833780 1.056720 3.3155 75.65 -0.2141 -0.0095 0.2047 1082.0705 0.125559 -434.139479 -434.131055 -434.130111 -434.172162 31.761 -1623.708403 -1632.642249 -1641.532169 -1514.094503 28888 gdb_28889 Cc1cccc(c1O)O 2.31132 1.805170 1.020030 2.6431 79.14 -0.2036 0.0107 0.2143 1126.0329 0.136186 -421.904552 -421.896037 -421.895093 -421.937283 32.561 -1785.768877 -1795.535427 -1805.018343 -1670.167914 28889 gdb_28890 Cc1c(c(ccn1)O)O 2.38868 1.819550 1.039540 2.4696 74.98 -0.2243 -0.0019 0.2224 1092.8817 0.124752 -437.956982 -437.948682 -437.947737 -437.989602 31.300 -1670.065003 -1679.077287 -1687.966580 -1560.771760 28890 gdb_28891 Cc1cncc(c1O)O 2.33978 1.826320 1.032330 4.3085 74.87 -0.2219 -0.0057 0.2162 1098.5621 0.124959 -437.953087 -437.944858 -437.943913 -437.985494 31.245 -1667.620855 -1676.677693 -1685.566985 -1558.193953 28891 gdb_28892 Cc1ccnc(c1O)O 2.40115 1.822340 1.042680 0.2207 75.34 -0.2139 -0.0093 0.2046 1092.0225 0.125335 -437.967129 -437.959040 -437.958096 -437.999609 30.875 -1676.432337 -1685.577025 -1694.466945 -1567.051243 28892 gdb_28893 Cc1c(c(ncn1)O)O 2.47093 1.841980 1.062190 2.1486 71.10 -0.2319 -0.0210 0.2109 1060.0981 0.113615 -454.021053 -454.013067 -454.012123 -454.053649 29.839 -1561.665961 -1569.986102 -1578.283026 -1458.735032 28893 gdb_28894 Cc1c(cccc1O)O 2.27245 1.800610 1.011530 2.5973 79.08 -0.2072 0.0087 0.2159 1125.7562 0.136208 -421.900921 -421.892472 -421.891528 -421.933607 32.536 -1783.490392 -1793.298358 -1802.781274 -1667.861191 28894 gdb_28895 Cc1c(ccnc1N)O 2.33727 1.819010 1.031200 3.0151 79.44 -0.2107 0.0040 0.2147 1111.9843 0.137856 -418.083663 -418.075428 -418.074483 -418.116058 32.052 -1737.287532 -1747.229157 -1756.711446 -1621.115536 28895 gdb_28896 Cc1c(ccnc1O)O 2.35275 1.833020 1.037000 1.5159 74.81 -0.2284 -0.0047 0.2237 1088.4525 0.125559 -437.968540 -437.960501 -437.959557 -438.001137 30.631 -1677.317752 -1686.493816 -1695.383736 -1568.010077 28896 gdb_28897 Cc1c(cncc1O)O 2.29237 1.828600 1.024170 4.9357 75.03 -0.2184 -0.0143 0.2041 1098.1567 0.124532 -437.946900 -437.938530 -437.937586 -437.979665 31.480 -1663.738457 -1672.706816 -1681.596736 -1554.536203 28897 gdb_28898 Cc1c(ncnc1O)O 2.42365 1.864420 1.060690 0.2185 70.61 -0.2446 -0.0148 0.2298 1054.6918 0.114522 -454.035626 -454.027767 -454.026823 -454.069016 29.039 -1570.810649 -1579.210485 -1587.507409 -1468.377963 28898 gdb_28899 Cc1cccc(c1C)C 2.21748 1.727430 0.988760 0.6138 93.99 -0.2271 0.0077 0.2348 1238.5354 0.182850 -350.041696 -350.032469 -350.031525 -350.075436 35.063 -2144.494437 -2157.369667 -2169.224567 -2003.296755 28899 gdb_28900 Cc1cccc(c1N)C 2.26834 1.751240 1.001500 1.6932 91.46 -0.1935 0.0168 0.2103 1204.7182 0.172342 -366.095368 -366.086541 -366.085597 -366.128101 34.765 -2029.569929 -2041.806982 -2053.068886 -1894.117719 28900 gdb_28901 Cc1cccc(c1O)C 2.28440 1.763540 1.007650 1.4110 86.98 -0.2100 0.0106 0.2206 1183.2877 0.159537 -385.975007 -385.966155 -385.965211 -386.008103 33.818 -1966.313257 -1977.646069 -1988.314977 -1837.826396 28901 gdb_28902 Cc1cncc(c1C)C 2.24206 1.750590 1.001260 2.8773 89.39 -0.2403 -0.0140 0.2263 1209.8355 0.171385 -366.092294 -366.083182 -366.082238 -366.126032 33.940 -2027.640966 -2039.699179 -2050.961083 -1892.819403 28902 gdb_28903 Cc1cncc(c1O)C 2.31517 1.782710 1.019910 3.0169 82.36 -0.2388 -0.0014 0.2374 1155.2947 0.148379 -402.026368 -402.017744 -402.016800 -402.059305 32.451 -1849.938575 -1860.525279 -1870.601191 -1727.729315 28903 gdb_28904 Cc1ccnc(c1C)C 2.29065 1.739970 1.007290 2.4394 89.60 -0.2381 -0.0100 0.2280 1205.0252 0.171092 -366.094066 -366.084893 -366.083949 -366.128117 34.075 -2028.752912 -2040.772847 -2052.034751 -1894.127759 28904 gdb_28905 Cc1ccnc(c1N)C 2.34456 1.763350 1.020150 3.1657 87.38 -0.2046 -0.0033 0.2013 1171.6494 0.160609 -382.147012 -382.138288 -382.137344 -382.179775 33.769 -1913.372832 -1924.785339 -1935.454247 -1784.316821 28905 gdb_28906 Cc1ccnc(c1O)C 2.36306 1.773900 1.026150 1.5565 82.88 -0.2230 -0.0099 0.2131 1150.6068 0.147875 -402.026254 -402.017535 -402.016591 -402.059376 32.736 -1849.867039 -1860.394130 -1870.470042 -1727.773868 28906 gdb_28907 Cc1c(ncnc1C)C 2.35420 1.760850 1.026530 2.8960 84.81 -0.2392 -0.0230 0.2162 1171.9450 0.159320 -382.149561 -382.140452 -382.139508 -382.183672 33.154 -1914.972353 -1926.143268 -1936.812176 -1786.762224 28907 gdb_28908 Cc1c(c(ncn1)C)N 2.41453 1.781730 1.039430 3.8163 82.93 -0.2179 -0.0197 0.1982 1139.0538 0.148764 -398.201788 -398.193128 -398.192183 -398.234633 32.891 -1799.141094 -1809.704581 -1819.779865 -1676.513913 28908 gdb_28909 Cc1c(c(ncn1)C)O 2.43382 1.790680 1.045020 3.0025 78.48 -0.2381 -0.0269 0.2112 1118.7492 0.136003 -418.079481 -418.070817 -418.069873 -418.112749 31.844 -1734.663289 -1744.335713 -1753.818629 -1619.039108 28909 gdb_28910 c1cc(c(c(c1)O)N)N 2.31000 1.830840 1.024890 0.2157 80.77 -0.1837 0.0279 0.2116 1112.4827 0.138491 -418.075838 -418.067599 -418.066655 -418.107896 32.960 -1732.377274 -1742.316389 -1751.799305 -1615.993807 28910 gdb_28911 c1cnc(c(c1N)N)O 2.39313 1.850130 1.047280 2.0141 76.54 -0.1972 0.0102 0.2074 1077.6743 0.127705 -434.140682 -434.132813 -434.131869 -434.172525 31.237 -1624.463296 -1633.745409 -1642.635329 -1514.322289 28911 gdb_28912 c1nc(c(c(n1)O)N)N 2.46318 1.875420 1.068520 2.2042 72.32 -0.2055 0.0026 0.2082 1044.6897 0.116298 -450.202521 -450.194819 -450.193875 -450.234317 30.060 -1514.663654 -1523.161381 -1531.458305 -1410.870528 28912 gdb_28913 c1cc(c(c(c1)O)O)N 2.32955 1.838010 1.031540 2.9653 75.64 -0.2030 0.0163 0.2193 1091.2364 0.126039 -437.954520 -437.946465 -437.945521 -437.986853 31.451 -1668.520076 -1677.686100 -1686.576020 -1559.046738 28913 gdb_28914 c1c(c(c(cn1)O)O)N 2.35947 1.854880 1.043840 3.8821 71.04 -0.2215 -0.0027 0.2188 1064.7948 0.114566 -454.002562 -453.994592 -453.993648 -454.035270 30.102 -1550.062692 -1558.392874 -1566.689798 -1447.202044 28914 gdb_28915 c1cnc(c(c1N)O)O 2.41814 1.861370 1.052600 1.6105 72.39 -0.2032 0.0096 0.2128 1056.7708 0.114715 -454.019621 -454.011822 -454.010878 -454.051344 30.866 -1560.767368 -1569.204854 -1577.501778 -1457.288624 28915 gdb_28916 c1nc(c(c(n1)O)O)N 2.49065 1.885020 1.073500 1.9435 68.25 -0.2112 0.0032 0.2144 1024.1434 0.103221 -470.080473 -470.072794 -470.071850 -470.112192 29.793 -1450.348374 -1457.971981 -1465.675909 -1353.244494 28916 gdb_28917 c1cc(c(c(c1)O)N)O 2.30026 1.845370 1.029450 2.8389 75.17 -0.2078 0.0103 0.2182 1090.3183 0.126067 -437.955019 -437.946920 -437.945976 -437.987827 31.185 -1668.833203 -1677.971616 -1686.861536 -1559.657932 28917 gdb_28918 c1cnc(c(c1O)N)O 2.38631 1.862730 1.051910 1.6074 70.76 -0.2326 -0.0036 0.2290 1055.7929 0.115347 -454.019337 -454.011642 -454.010698 -454.051566 29.414 -1560.589155 -1569.091902 -1577.388826 -1457.427931 28918 gdb_28919 c1nc(c(c(n1)O)N)O 2.48793 1.879800 1.071960 1.4736 68.56 -0.2059 -0.0011 0.2048 1023.7060 0.103738 -470.083019 -470.075574 -470.074630 -470.114587 29.081 -1451.946012 -1459.716456 -1467.420384 -1354.747378 28919 gdb_28920 c1cc(c(c(c1)N)N)N 2.30169 1.817480 1.022100 1.2139 84.94 -0.1807 0.0317 0.2124 1134.7313 0.151594 -398.195671 -398.187425 -398.186480 -398.227695 33.402 -1795.302621 -1806.125897 -1816.201181 -1672.160255 28920 gdb_28921 c1cc(c(c(c1)N)O)N 2.30254 1.836590 1.027000 1.1791 80.94 -0.1873 0.0249 0.2123 1113.8660 0.137714 -418.074662 -418.066048 -418.065104 -418.108075 33.466 -1731.639323 -1741.343123 -1750.826039 -1616.106131 28921 gdb_28922 c1c(c(c(cn1)N)O)N 2.34934 1.849240 1.040800 2.4853 76.16 -0.2012 0.0054 0.2065 1086.3810 0.127096 -434.124728 -434.116600 -434.115655 -434.157078 31.378 -1614.452018 -1623.571606 -1632.460898 -1504.629158 28922 gdb_28923 c1cnc(c(c1O)N)N 2.38886 1.848240 1.045590 2.0849 76.92 -0.1913 0.0135 0.2048 1078.7543 0.127341 -434.134844 -434.126884 -434.125939 -434.166720 31.558 -1620.799899 -1630.024909 -1638.914201 -1510.679599 28923 gdb_28924 c1cnc(c(c1O)O)N 2.40349 1.860080 1.052050 2.3223 71.85 -0.2143 0.0054 0.2197 1057.1956 0.114776 -454.013143 -454.005339 -454.004394 -454.045118 30.299 -1556.702364 -1565.136713 -1573.433009 -1453.381753 28924 gdb_28925 c1cc(c(c(c1)O)O)O 2.31994 1.852980 1.033820 2.1211 71.23 -0.2132 0.0087 0.2219 1069.3451 0.113690 -457.831120 -457.823489 -457.822545 -457.862767 30.331 -1603.356404 -1611.899939 -1620.196863 -1500.190159 28925 gdb_28926 c1c(c(c(cn1)O)O)O 2.34334 1.877300 1.046000 4.2765 67.40 -0.2248 -0.0144 0.2103 1042.6395 0.101829 -473.875705 -473.868071 -473.867127 -473.907516 29.413 -1482.729721 -1490.382193 -1498.086121 -1386.043762 28926 gdb_28927 c1cnc(c(c1O)O)O 2.42748 1.868620 1.055850 1.3441 67.48 -0.2180 0.0004 0.2184 1035.0339 0.102384 -473.897259 -473.889725 -473.888780 -473.928886 29.382 -1496.255050 -1503.970273 -1511.673574 -1399.453629 28927 gdb_28928 c1nc(c(c(n1)O)O)O 2.51258 1.882130 1.076070 1.2860 63.97 -0.2260 -0.0090 0.2170 1005.1342 0.091210 -489.956340 -489.949111 -489.948167 -489.987808 27.878 -1384.724738 -1391.742171 -1398.853103 -1294.200917 28928 gdb_28929 Cc1cccn1C2CC2 2.87674 1.371350 1.009660 2.0055 87.30 -0.1919 0.0428 0.2348 1222.7781 0.172067 -366.033929 -366.025412 -366.024468 -366.068209 32.711 -1991.016404 -2003.447984 -2014.709888 -1856.534950 28929 gdb_28930 Cc1cncn1C2CC2 2.86701 1.466450 1.031410 4.1173 81.28 -0.2104 0.0334 0.2437 1168.8044 0.161020 -382.097371 -382.089076 -382.088132 -382.130584 31.214 -1882.222658 -1893.904366 -1904.573274 -1753.449026 28930 gdb_28931 Cc1nccn1C2CC2 3.00273 1.359920 1.018330 3.7894 82.51 -0.2106 0.0314 0.2419 1197.1818 0.160800 -382.096804 -382.088484 -382.087540 -382.130506 31.421 -1881.866861 -1893.532880 -1904.201788 -1753.400081 28931 gdb_28932 c1cc(n(c1)C2CC2)N 2.94529 1.465200 1.036020 2.3257 82.48 -0.1698 0.0569 0.2267 1161.3689 0.161105 -382.081960 -382.073541 -382.072596 -382.115137 32.558 -1872.552117 -1884.156013 -1894.824294 -1743.755895 28932 gdb_28933 c1cc(n(c1)C2CC2)O 3.01126 1.380060 1.024100 1.1258 79.18 -0.1797 0.0555 0.2352 1169.6914 0.148246 -401.958353 -401.949964 -401.949020 -401.992279 31.927 -1807.258550 -1817.992719 -1828.068631 -1685.669897 28933 gdb_28934 c1c(n(cn1)C2CC2)O 3.02047 1.479860 1.050200 3.2756 73.73 -0.1977 0.0419 0.2396 1115.2039 0.137461 -418.019013 -418.011014 -418.010070 -418.052019 30.163 -1696.719075 -1706.808792 -1716.291708 -1580.930487 28934 gdb_28935 c1cn(c(n1)O)C2CC2 3.16434 1.364460 1.032280 2.4946 74.46 -0.2009 0.0447 0.2455 1145.4649 0.137670 -418.028249 -418.020373 -418.019429 -418.061513 30.023 -1702.514748 -1712.681649 -1722.164565 -1586.888057 28935 gdb_28936 Cc1cccn1CC#C 2.83017 1.288640 1.026410 1.7129 84.40 -0.1954 0.0293 0.2247 1201.5895 0.147147 -364.812409 -364.803511 -364.802567 -364.846451 33.177 -1852.353230 -1862.768624 -1872.844536 -1731.093391 28936 gdb_28937 Cc1cccn1CC#N 2.84910 1.295190 1.026100 3.1358 79.57 -0.2099 0.0093 0.2191 1175.8305 0.136817 -380.917861 -380.909327 -380.908383 -380.951805 31.132 -1769.921137 -1779.675765 -1789.158681 -1654.977176 28937 gdb_28938 Cc1cncn1CC#C 2.91548 1.285060 1.023730 3.7875 79.70 -0.2149 0.0195 0.2344 1180.2290 0.136056 -380.872384 -380.863703 -380.862759 -380.906238 31.743 -1741.383911 -1751.046294 -1760.529210 -1626.383474 28938 gdb_28939 Cc1cncn1CC#N 2.95519 1.290320 1.022210 3.4730 74.98 -0.2297 -0.0011 0.2286 1154.2535 0.125641 -396.976573 -396.968245 -396.967301 -397.010287 29.752 -1658.159275 -1667.153989 -1676.043909 -1549.448360 28939 gdb_28940 Cc1nccn1CC#C 2.90018 1.286050 1.032110 3.4644 79.68 -0.2148 0.0198 0.2347 1179.0104 0.135761 -380.874282 -380.865512 -380.864568 -380.908608 31.925 -1742.574923 -1752.181458 -1761.664374 -1627.870670 28940 gdb_28941 Cc1nccn1CC#N 2.90775 1.286680 1.026180 3.6220 75.00 -0.2301 -0.0007 0.2294 1158.2151 0.125353 -396.978530 -396.970114 -396.969170 -397.012864 29.926 -1659.387310 -1668.326803 -1677.216723 -1551.065451 28941 gdb_28942 C#CCn1cccc1N 3.01523 1.291760 1.035500 1.6564 80.80 -0.1790 0.0324 0.2113 1168.3868 0.136336 -380.859046 -380.850317 -380.849373 -380.892805 32.931 -1733.014196 -1742.646459 -1752.129375 -1617.954145 28942 gdb_28943 c1cc(n(c1)CC#N)N 2.95362 1.286850 1.022840 2.8015 76.01 -0.1999 0.0148 0.2147 1155.9807 0.125952 -396.965214 -396.956785 -396.955840 -396.999492 30.836 -1651.031400 -1659.962735 -1668.852028 -1542.674401 28943 gdb_28944 C#CCn1cccc1O 2.89609 1.276390 1.006550 1.0348 76.60 -0.1835 0.0360 0.2196 1178.3832 0.123463 -400.736029 -400.727268 -400.726324 -400.770511 32.307 -1668.090859 -1676.814490 -1685.704410 -1560.222062 28944 gdb_28945 c1cc(n(c1)CC#N)O 2.91471 1.288700 1.019840 3.6654 71.80 -0.1979 0.0154 0.2133 1144.2069 0.113110 -416.842012 -416.833612 -416.832668 -416.876267 30.255 -1585.991974 -1594.052955 -1602.349879 -1484.358107 28945 gdb_28946 C#CCn1cncc1O 2.96013 1.283050 1.030140 2.9977 72.09 -0.2027 0.0248 0.2275 1144.4535 0.112361 -416.793984 -416.785477 -416.784532 -416.828204 30.791 -1555.853972 -1563.847809 -1572.144106 -1454.198142 28946 gdb_28947 c1c(n(cn1)CC#N)O 3.01718 1.290680 1.035580 3.5806 67.43 -0.2174 0.0040 0.2214 1113.7098 0.101970 -432.898597 -432.890468 -432.889524 -432.932466 28.773 -1472.895400 -1480.237255 -1487.941183 -1377.396688 28947 gdb_28948 C#CCn1ccnc1O 3.12870 1.244780 0.972970 2.1270 72.11 -0.2057 0.0274 0.2331 1174.3990 0.112861 -416.805349 -416.797081 -416.796136 -416.839469 30.412 -1562.985612 -1571.129424 -1579.425720 -1461.267031 28948 gdb_28949 c1cn(c(n1)O)CC#N 3.08737 1.260380 0.996360 3.0852 67.36 -0.2208 0.0057 0.2266 1136.5947 0.102463 -432.909930 -432.902039 -432.901095 -432.943586 28.404 -1480.006959 -1487.498162 -1495.202090 -1384.374588 28949 gdb_28950 Cc1cccn1CC=O 3.08503 1.169780 0.923680 1.1101 79.92 -0.2045 -0.0389 0.1655 1261.0090 0.146793 -401.993007 -401.984036 -401.983092 -402.027947 32.173 -1829.004247 -1839.373206 -1849.449118 -1708.051888 28950 gdb_28951 Cc1cncn1CC=O 3.16344 1.163100 0.920130 1.6702 75.14 -0.2240 -0.0483 0.1756 1241.9755 0.135643 -418.052347 -418.043587 -418.042642 -418.087088 30.780 -1717.636460 -1727.248643 -1736.730931 -1602.936600 28951 gdb_28952 Cc1nccn1CC=O 3.15892 1.154810 0.918940 1.9690 75.22 -0.2237 -0.0476 0.1761 1247.6528 0.135308 -418.054345 -418.045472 -418.044528 -418.089904 30.982 -1718.890223 -1728.431497 -1737.914413 -1604.703665 28952 gdb_28953 c1cc(n(c1)CC=O)N 3.51610 1.172330 0.930510 1.7926 76.52 -0.1977 -0.0196 0.1781 1220.7139 0.136209 -418.039141 -418.030474 -418.029530 -418.072995 31.795 -1709.349576 -1719.020117 -1728.503033 -1594.093116 28953 gdb_28954 c1cc(n(c1)CC=O)O 3.15438 1.138710 0.896200 2.5752 72.32 -0.1927 -0.0333 0.1594 1251.0950 0.123139 -437.917507 -437.908740 -437.907796 -437.952342 31.284 -1645.294085 -1654.013323 -1662.903243 -1537.390775 28954 gdb_28955 c1c(n(cn1)CC=O)O 3.44598 1.152110 0.924360 1.3960 67.46 -0.2117 -0.0418 0.1700 1200.0686 0.111986 -453.974889 -453.966366 -453.965421 -454.009571 29.809 -1532.697635 -1540.680805 -1548.977101 -1431.075690 28955 gdb_28956 c1cn(c(n1)O)CC=O 3.31779 1.123170 0.894910 0.9214 67.58 -0.2146 -0.0426 0.1720 1232.2674 0.112504 -453.985965 -453.977687 -453.976743 -454.020266 29.429 -1539.647925 -1547.784834 -1556.081758 -1437.786899 28956 gdb_28957 Cc1ccccc1C#C 2.88959 1.488910 0.988570 0.4858 92.93 -0.2279 -0.0278 0.2001 1164.6778 0.136439 -347.601615 -347.593402 -347.592457 -347.634326 31.479 -1869.024889 -1878.982202 -1888.464490 -1753.923423 28957 gdb_28958 Cc1ccccc1C#N 2.88554 1.503350 0.994440 4.2589 85.94 -0.2595 -0.0495 0.2100 1136.6121 0.126354 -363.708036 -363.700186 -363.699242 -363.740712 29.228 -1787.200853 -1796.496771 -1805.386691 -1678.454798 28958 gdb_28959 Cc1cccnc1C#C 2.92967 1.538150 1.014890 2.3527 88.62 -0.2386 -0.0413 0.1973 1126.7854 0.124792 -363.647017 -363.638971 -363.638027 -363.679651 30.333 -1748.910881 -1758.083808 -1766.973728 -1640.138471 28959 gdb_28960 Cc1cccnc1C#N 2.92881 1.551790 1.020720 5.4715 81.54 -0.2707 -0.0639 0.2068 1099.6449 0.114519 -379.751824 -379.744095 -379.743150 -379.784506 28.225 -1666.074046 -1674.556712 -1682.853009 -1563.709130 28960 gdb_28961 Cc1ccncc1C#C 2.89679 1.513160 1.000060 2.4113 88.18 -0.2410 -0.0406 0.2004 1136.3048 0.124868 -363.649988 -363.641881 -363.640937 -363.682799 30.352 -1750.775210 -1759.909859 -1768.799779 -1642.113869 28961 gdb_28962 Cc1ccncc1C#N 2.89625 1.526600 1.005860 3.9099 81.27 -0.2746 -0.0630 0.2116 1108.6914 0.114651 -379.754796 -379.747035 -379.746091 -379.787585 28.186 -1667.939002 -1676.401589 -1684.698513 -1565.641230 28962 gdb_28963 Cc1cnccc1C#C 2.96257 1.488570 0.996830 2.1853 87.87 -0.2520 -0.0493 0.2027 1138.0253 0.124928 -363.648626 -363.640563 -363.639619 -363.681289 30.293 -1749.920543 -1759.082802 -1767.972722 -1641.166331 28963 gdb_28964 Cc1cnccc1C#N 2.95682 1.502340 1.002340 1.8320 81.15 -0.2734 -0.0722 0.2012 1110.6460 0.114636 -379.752544 -379.744805 -379.743861 -379.785212 28.188 -1666.525852 -1675.002244 -1683.299168 -1564.152151 28964 gdb_28965 Cc1cncnc1C#C 2.99368 1.540520 1.023530 2.8049 83.21 -0.2543 -0.0625 0.1918 1100.6524 0.113116 -379.697288 -379.689330 -379.688386 -379.729976 29.300 -1631.852215 -1640.191182 -1648.488106 -1529.491064 28965 gdb_28966 Cc1cncnc1C#N 2.99310 1.553100 1.029010 3.5242 76.40 -0.2755 -0.0864 0.1891 1074.1780 0.102673 -395.799346 -395.791678 -395.790733 -395.832130 27.308 -1547.290357 -1554.922121 -1562.625422 -1451.366821 28966 gdb_28967 Cc1c(cccn1)C#C 2.94871 1.518820 1.008690 1.5203 88.64 -0.2384 -0.0402 0.1982 1130.2028 0.124705 -363.651310 -363.643221 -363.642277 -363.684046 30.446 -1751.604777 -1760.750721 -1769.640641 -1642.896373 28967 gdb_28968 Cc1c(cccn1)C#N 2.94247 1.533630 1.014470 3.3452 81.71 -0.2708 -0.0628 0.2080 1102.6454 0.114479 -379.756278 -379.748521 -379.747577 -379.789062 28.275 -1668.868971 -1677.334067 -1685.630991 -1566.568061 28968 gdb_28969 Cc1c(nccn1)C#C 2.98206 1.568220 1.034280 0.6171 84.97 -0.2496 -0.0595 0.1901 1093.9879 0.112712 -379.693667 -379.685712 -379.684768 -379.726360 29.462 -1629.580005 -1637.920854 -1646.217778 -1527.221992 28969 gdb_28970 Cc1c(nccn1)C#N 2.97806 1.582180 1.039860 3.8079 77.92 -0.2720 -0.0828 0.1892 1067.4815 0.102313 -395.796650 -395.788986 -395.788042 -395.829476 27.420 -1545.598593 -1553.232867 -1560.936795 -1449.701412 28970 gdb_28971 Cc1c(cncn1)C#C 2.96276 1.540330 1.019800 2.2352 83.50 -0.2504 -0.0518 0.1986 1102.8906 0.113001 -379.702572 -379.694552 -379.693608 -379.735453 29.445 -1635.167972 -1643.468034 -1651.764958 -1532.927931 28971 gdb_28972 Cc1c(cncn1)C#N 2.95865 1.554210 1.025380 1.9265 76.69 -0.2727 -0.0754 0.1973 1075.8713 0.102644 -395.805832 -395.798106 -395.797162 -395.838993 27.342 -1551.360380 -1558.955749 -1566.659677 -1455.673415 28972 gdb_28973 C#Cc1ccccc1N 3.00083 1.496280 0.999200 1.5514 90.87 -0.2003 -0.0207 0.1796 1132.5220 0.125796 -363.655309 -363.647451 -363.646507 -363.687217 31.365 -1754.114186 -1763.405084 -1772.295004 -1644.886204 28973 gdb_28974 c1ccc(c(c1)C#N)N 2.99988 1.512080 1.005930 4.1713 83.94 -0.2205 -0.0409 0.1796 1103.7303 0.115662 -379.762421 -379.754917 -379.753973 -379.794190 29.205 -1672.723758 -1681.347615 -1689.644539 -1569.785927 28974 gdb_28975 C#Cc1c(cccn1)N 3.04128 1.546300 1.025880 3.2978 87.11 -0.2099 -0.0364 0.1735 1094.8881 0.114087 -379.700478 -379.692791 -379.691847 -379.732310 30.224 -1633.853968 -1642.362990 -1650.659914 -1530.955670 28975 gdb_28976 c1cc(c(nc1)C#N)N 3.04594 1.561560 1.032910 5.6998 80.04 -0.2322 -0.0574 0.1748 1066.7053 0.103772 -395.806096 -395.798723 -395.797779 -395.837809 28.215 -1551.526043 -1559.342922 -1567.046850 -1454.930445 28976 gdb_28977 c1cncc(c1N)C#N 3.02609 1.533910 1.018160 4.5604 78.89 -0.2445 -0.0496 0.1949 1074.9234 0.103991 -395.812764 -395.805261 -395.804317 -395.844650 28.280 -1555.710273 -1563.445576 -1571.149504 -1459.223234 28977 gdb_28978 C#Cc1ccncc1N 3.08410 1.495030 1.007650 2.9363 86.13 -0.2132 -0.0417 0.1716 1106.0065 0.114198 -379.701425 -379.693707 -379.692763 -379.733310 30.218 -1634.448219 -1642.937789 -1651.234713 -1531.583179 28978 gdb_28979 c1cncc(c1C#N)N 3.08150 1.510160 1.014010 2.2892 79.52 -0.2327 -0.0627 0.1700 1077.8795 0.103852 -395.806282 -395.798875 -395.797931 -395.838054 28.219 -1551.642759 -1559.438304 -1567.142232 -1455.084184 28979 gdb_28980 C#Cc1c(cncn1)N 3.11709 1.547450 1.034840 3.9224 82.02 -0.2247 -0.0565 0.1682 1068.7272 0.102347 -395.749868 -395.742269 -395.741325 -395.781735 29.226 -1516.242467 -1523.917529 -1531.621457 -1419.743505 28980 gdb_28981 c1c(c(ncn1)C#N)N 3.12108 1.561750 1.041420 4.2790 75.28 -0.2465 -0.0785 0.1680 1041.2773 0.091855 -411.853017 -411.845698 -411.844753 -411.884785 27.350 -1432.365221 -1439.326806 -1446.437110 -1342.181510 28981 gdb_28982 C#Cc1cccnc1N 3.07936 1.525240 1.020480 1.2789 86.83 -0.2092 -0.0339 0.1754 1097.6746 0.114281 -379.712178 -379.704453 -379.703509 -379.744055 30.298 -1641.195824 -1649.681000 -1657.977924 -1538.325763 28982 gdb_28983 c1cc(c(nc1)N)C#N 3.07479 1.541440 1.026960 2.7167 79.93 -0.2313 -0.0546 0.1767 1069.4504 0.103954 -395.818234 -395.810764 -395.809820 -395.850107 28.254 -1559.142747 -1566.898758 -1574.602686 -1462.647550 28983 gdb_28984 C#Cc1c(nccn1)N 3.11418 1.575500 1.046630 2.1000 83.65 -0.2193 -0.0537 0.1656 1061.5264 0.102209 -395.754496 -395.746884 -395.745940 -395.786361 29.362 -1519.146578 -1526.813483 -1534.517411 -1422.646362 28984 gdb_28985 c1cnc(c(n1)C#N)N 3.11452 1.591330 1.053360 3.8719 76.62 -0.2425 -0.0754 0.1671 1033.9538 0.091667 -411.858720 -411.851282 -411.850338 -411.890695 27.468 -1435.943905 -1442.830816 -1449.941748 -1345.890088 28985 gdb_28986 C#Cc1cncnc1N 3.10938 1.545120 1.032300 3.3940 81.20 -0.2295 -0.0416 0.1878 1069.5990 0.102507 -395.767216 -395.759375 -395.758431 -395.799425 29.450 -1527.128493 -1534.651698 -1542.355626 -1430.844139 28986 gdb_28987 c1c(c(ncn1)N)C#N 3.10361 1.560680 1.038470 2.6621 74.45 -0.2567 -0.0636 0.1931 1042.0484 0.092310 -411.871681 -411.864207 -411.863263 -411.903769 27.238 -1444.077049 -1450.941370 -1458.052302 -1354.094141 28987 gdb_28988 C#Cc1ccccc1O 3.08149 1.496950 1.007510 0.7816 86.01 -0.2204 -0.0302 0.1901 1108.2315 0.113658 -383.534806 -383.527309 -383.526365 -383.566526 29.666 -1690.768407 -1699.397283 -1707.694207 -1588.160018 28988 gdb_28989 c1ccc(c(c1)C#N)O 3.05950 1.514030 1.012820 3.4122 79.08 -0.2447 -0.0516 0.1930 1081.3569 0.103525 -399.639536 -399.632408 -399.631464 -399.671112 27.459 -1607.883253 -1615.854500 -1623.558428 -1511.561877 28989 gdb_28990 C#Cc1c(cccn1)O 3.11814 1.547850 1.034380 1.2429 82.12 -0.2306 -0.0463 0.1844 1070.8386 0.101976 -399.579532 -399.572216 -399.571271 -399.611169 28.489 -1570.230203 -1578.083479 -1585.786779 -1473.947105 28990 gdb_28991 c1cc(c(nc1)C#N)O 3.10335 1.564240 1.040020 4.2958 75.05 -0.2579 -0.0684 0.1895 1044.5150 0.091679 -415.682652 -415.675675 -415.674731 -415.714160 26.414 -1486.334760 -1493.511581 -1500.622513 -1396.348087 28991 gdb_28992 C#Cc1cnccc1O 3.10127 1.518400 1.019330 2.2511 81.02 -0.2429 -0.0405 0.2024 1079.8362 0.102286 -399.584333 -399.577004 -399.576060 -399.616013 28.386 -1573.242874 -1581.087992 -1588.791920 -1476.986759 28992 gdb_28993 c1cncc(c1O)C#N 3.07908 1.535000 1.024340 2.4988 74.25 -0.2745 -0.0628 0.2116 1053.6067 0.092029 -415.687480 -415.680504 -415.679560 -415.719026 26.261 -1489.364374 -1496.541822 -1503.652754 -1399.401546 28993 gdb_28994 C#Cc1ccncc1O 3.16537 1.495630 1.015710 3.1204 81.18 -0.2356 -0.0517 0.1839 1082.3521 0.102023 -399.579205 -399.571842 -399.570898 -399.610903 28.546 -1570.025008 -1577.848790 -1585.552718 -1473.780188 28994 gdb_28995 C#Cc1c(cncn1)O 3.19403 1.548590 1.042940 2.8473 76.94 -0.2485 -0.0669 0.1816 1045.4086 0.090222 -415.627095 -415.619866 -415.618922 -415.658762 27.505 -1451.472243 -1458.490931 -1465.601863 -1361.585343 28995 gdb_28996 C#Cc1cccnc1O 3.06951 1.531440 1.021700 1.0825 82.26 -0.2276 -0.0420 0.1857 1082.1917 0.102327 -399.589997 -399.582677 -399.581733 -399.621692 28.414 -1576.797085 -1584.647850 -1592.351778 -1480.550382 28996 gdb_28997 c1cc(c(nc1)O)C#N 3.06218 1.546570 1.027590 4.5808 75.19 -0.2574 -0.0646 0.1928 1054.6604 0.092173 -415.694851 -415.687924 -415.686980 -415.726357 26.182 -1493.989742 -1501.197938 -1508.308870 -1404.001814 28997 gdb_28998 C#Cc1c(nccn1)O 3.10521 1.581480 1.047820 1.4647 79.23 -0.2384 -0.0627 0.1756 1046.3452 0.090229 -415.630878 -415.623686 -415.622741 -415.662553 27.461 -1453.846109 -1460.888015 -1467.998320 -1363.964230 28998 gdb_28999 c1cnc(c(n1)C#N)O 3.09843 1.595490 1.053180 5.2494 71.97 -0.2695 -0.0866 0.1829 1020.1956 0.079929 -431.733511 -431.726687 -431.725743 -431.765000 25.351 -1369.645069 -1376.028718 -1382.546654 -1286.023847 28999 gdb_29000 C#Cc1cncnc1O 3.08545 1.553260 1.033150 1.2709 77.02 -0.2463 -0.0521 0.1942 1054.8165 0.090824 -415.642528 -415.635346 -415.634402 -415.674199 27.255 -1461.156589 -1468.204770 -1475.315702 -1371.272200 29000 gdb_29001 c1c(c(ncn1)O)C#N 3.08027 1.567930 1.039040 3.3943 70.11 -0.2831 -0.0758 0.2073 1027.6850 0.080580 -431.745658 -431.738851 -431.737907 -431.777151 25.091 -1377.267421 -1383.661738 -1390.179674 -1293.648709 29001 gdb_29002 Cc1ccccc1C=O 2.48768 1.562970 0.965630 3.2543 85.62 -0.2497 -0.0619 0.1878 1177.3012 0.137293 -384.777716 -384.769785 -384.768841 -384.810229 29.878 -1842.853998 -1852.987641 -1862.470557 -1727.372262 29002 gdb_29003 Cc1cccnc1C=O 3.01596 1.513780 1.014080 3.4688 81.13 -0.2505 -0.0694 0.1812 1115.8404 0.125512 -400.827487 -400.819760 -400.818816 -400.859788 28.818 -1725.481578 -1734.854052 -1743.743972 -1616.244183 29003 gdb_29004 Cc1ccncc1C=O 2.48949 1.595920 0.978380 4.2635 80.59 -0.2501 -0.0731 0.1771 1148.0823 0.125526 -400.824314 -400.816430 -400.815486 -400.856956 28.907 -1723.490492 -1732.764447 -1741.654367 -1614.467078 29004 gdb_29005 Cc1cnccc1C=O 2.55403 1.557420 0.973310 2.1672 80.42 -0.2596 -0.0820 0.1776 1151.1571 0.125509 -400.822805 -400.814947 -400.814003 -400.855404 28.881 -1722.543580 -1731.833851 -1740.723771 -1613.493184 29005 gdb_29006 Cc1cncnc1C=O 3.08540 1.517580 1.023560 1.2562 75.60 -0.2583 -0.0903 0.1680 1088.9101 0.113750 -416.875665 -416.868015 -416.867070 -416.907993 27.883 -1607.109535 -1615.641147 -1623.937444 -1504.266457 29006 gdb_29007 Cc1c(cccn1)C=O 2.57159 1.577920 0.983850 1.4456 80.99 -0.2544 -0.0728 0.1816 1143.1828 0.125376 -400.827328 -400.819450 -400.818505 -400.859979 28.968 -1725.381804 -1734.659524 -1743.548817 -1616.364038 29007 gdb_29008 Cc1c(nccn1)C=O 3.05307 1.551020 1.034960 2.3554 77.19 -0.2531 -0.0837 0.1694 1082.0483 0.113361 -416.872870 -416.865212 -416.864267 -416.905235 28.015 -1605.355647 -1613.882239 -1622.178536 -1502.535788 29008 gdb_29009 Cc1c(cncn1)C=O 2.58041 1.606870 0.996350 2.4462 75.64 -0.2621 -0.0842 0.1779 1115.0254 0.113487 -416.876753 -416.868866 -416.867921 -416.909666 28.104 -1607.792265 -1616.175157 -1624.471454 -1505.316280 29009 gdb_29010 c1ccc(c(c1)C=O)N 2.56375 1.565520 0.972850 4.0815 83.90 -0.2178 -0.0551 0.1627 1146.4962 0.126287 -400.830358 -400.822575 -400.821630 -400.862558 29.941 -1727.283156 -1736.620490 -1745.509782 -1617.982383 29010 gdb_29011 c1cc(c(nc1)C=O)N 3.16647 1.534290 1.033560 3.7243 80.62 -0.2190 -0.0631 0.1559 1076.6214 0.114557 -416.889210 -416.881590 -416.880645 -416.921572 28.695 -1615.609144 -1624.159582 -1632.455878 -1512.787402 29011 gdb_29012 c1cncc(c1C=O)N 2.63530 1.559690 0.980640 3.4646 79.19 -0.2293 -0.0747 0.1546 1120.4952 0.114465 -416.874831 -416.867139 -416.866195 -416.907064 28.946 -1606.586192 -1615.091449 -1623.388373 -1503.683501 29012 gdb_29013 c1c(c(ncn1)C=O)N 3.24966 1.537680 1.043780 2.5048 75.59 -0.2326 -0.0828 0.1498 1049.5006 0.102632 -432.936438 -432.928817 -432.927872 -432.969361 27.832 -1496.640968 -1504.301598 -1512.004898 -1400.548632 29013 gdb_29014 c1cc(c(nc1)N)C=O 2.67132 1.574940 0.991520 2.2927 79.65 -0.2296 -0.0657 0.1639 1112.4268 0.114731 -416.887501 -416.879871 -416.878927 -416.919679 28.820 -1614.536731 -1623.080894 -1631.377818 -1511.599528 29014 gdb_29015 c1cnc(c(n1)C=O)N 3.21416 1.575440 1.057230 1.8905 76.79 -0.2331 -0.0786 0.1546 1041.5371 0.103160 -432.942263 -432.935039 -432.934095 -432.973887 27.434 -1500.296208 -1508.205959 -1515.909887 -1403.388738 29015 gdb_29016 c1c(c(ncn1)N)C=O 2.68758 1.602430 1.004060 4.0696 73.96 -0.2535 -0.0736 0.1799 1083.9901 0.102761 -432.940591 -432.932812 -432.931868 -432.973145 28.126 -1499.247013 -1506.808496 -1514.512424 -1402.923126 29016 gdb_29017 c1ccc(c(c1)C=O)O 2.61247 1.566100 0.979140 4.5999 78.61 -0.2383 -0.0573 0.1810 1123.8135 0.114062 -420.709251 -420.701805 -420.700861 -420.741177 28.460 -1663.558362 -1672.218614 -1680.515538 -1560.823216 29017 gdb_29018 c1cc(c(nc1)C=O)O 3.11058 1.527490 1.024430 4.9922 75.09 -0.2432 -0.0664 0.1768 1071.0689 0.102143 -436.751875 -436.744595 -436.743650 -436.783769 27.373 -1541.701134 -1549.576372 -1557.279673 -1445.323282 29018 gdb_29019 c1cncc(c1O)C=O 2.61795 1.597800 0.992220 5.2440 73.54 -0.2486 -0.0676 0.1810 1094.5773 0.102557 -436.757006 -436.749696 -436.748752 -436.788939 27.288 -1544.920883 -1552.777296 -1560.481224 -1448.567503 29019 gdb_29020 c1cncc(c1C=O)O 2.68486 1.560220 0.986780 2.9446 73.77 -0.2517 -0.0782 0.1734 1098.1353 0.102298 -436.752920 -436.745592 -436.744648 -436.784864 27.389 -1542.356881 -1550.201999 -1557.905927 -1446.010404 29020 gdb_29021 c1cc(c(nc1)O)C=O 3.30883 1.536610 1.049310 4.0617 74.79 -0.2511 -0.0809 0.1703 1047.4664 0.103358 -436.775147 -436.768409 -436.767465 -436.806317 25.939 -1556.304524 -1564.519872 -1572.223800 -1459.472355 29021 gdb_29022 c1cnc(c(n1)C=O)O 3.16031 1.568820 1.048390 3.6619 71.21 -0.2529 -0.0838 0.1691 1035.7957 0.090708 -452.808897 -452.801860 -452.800916 -452.840704 25.991 -1428.878781 -1436.017323 -1443.128255 -1338.823709 29022 gdb_29023 c1c(c(ncn1)O)C=O 2.73427 1.604700 1.011230 3.0983 68.80 -0.2624 -0.0814 0.1809 1061.8265 0.091272 -452.820433 -452.813346 -452.812402 -452.852297 25.892 -1436.117725 -1443.224892 -1450.335824 -1346.098421 29023 gdb_29024 Cc1cccccc1=O 2.65340 1.617290 1.010960 3.7467 89.88 -0.2290 -0.0734 0.1557 1141.9750 0.137852 -384.747163 -384.739387 -384.738443 -384.779611 29.724 -1823.681716 -1833.912623 -1843.395539 -1708.159192 29024 gdb_29025 Cc1ccccnc1=O 2.59462 1.703310 1.152390 4.4051 82.60 -0.2461 -0.0752 0.1709 1059.2033 0.125231 -400.795896 -400.788083 -400.787139 -400.828270 29.221 -1705.657941 -1714.976449 -1723.866369 -1596.466355 29025 gdb_29026 Cc1cccncc1=O 2.69700 1.644050 1.027760 3.7068 85.85 -0.2397 -0.0857 0.1541 1110.3322 0.125292 -400.788240 -400.780336 -400.779392 -400.822093 29.123 -1700.853732 -1710.115137 -1719.005057 -1592.590232 29026 gdb_29027 Cc1ccnccc1=O 2.74673 1.612910 1.022460 2.3782 84.43 -0.2497 -0.0908 0.1589 1112.7267 0.125595 -400.790857 -400.783056 -400.782112 -400.823653 28.979 -1702.495923 -1711.821962 -1720.711882 -1593.569146 29027 gdb_29028 CC1=CC=NC=NC1=N 2.65161 1.712430 1.165410 2.4762 82.07 -0.2437 -0.0798 0.1639 1046.2029 0.125830 -396.950562 -396.942763 -396.941819 -396.982928 29.154 -1641.837138 -1651.163804 -1660.053724 -1532.280342 29028 gdb_29029 Cc1ccncnc1=O 2.68140 1.709080 1.182980 4.1699 76.70 -0.2524 -0.0870 0.1654 1023.7480 0.113390 -416.845780 -416.838067 -416.837123 -416.878067 28.334 -1588.356428 -1596.848508 -1605.145432 -1485.487623 29029 gdb_29030 Cc1cncccc1=O 2.67380 1.658750 1.030070 1.9753 85.00 -0.2493 -0.0919 0.1574 1107.1472 0.125497 -400.789261 -400.781451 -400.780507 -400.822047 29.049 -1701.494419 -1710.814810 -1719.704730 -1592.561366 29030 gdb_29031 CC1=CN=CC=NC1=N 2.58234 1.753730 1.162120 1.7642 83.97 -0.2357 -0.0871 0.1485 1047.1200 0.125461 -396.941010 -396.933188 -396.932244 -396.973416 29.302 -1635.843172 -1645.155406 -1654.045326 -1526.311476 29031 gdb_29032 Cc1cnccnc1=O 2.61514 1.751040 1.179420 2.8892 78.52 -0.2511 -0.0925 0.1586 1024.2842 0.113012 -416.836577 -416.828837 -416.827893 -416.868903 28.488 -1582.581463 -1591.056600 -1599.353524 -1479.737131 29032 gdb_29033 CC1=CN=CN=CC1=N 2.66387 1.705800 1.104150 1.0451 85.19 -0.2379 -0.0795 0.1584 1068.2085 0.125663 -396.941192 -396.933353 -396.932409 -396.973651 29.241 -1635.957379 -1645.258945 -1654.148865 -1526.458941 29033 gdb_29034 Cc1cncncc1=O 2.70376 1.702110 1.087600 1.5743 80.18 -0.2501 -0.0912 0.1589 1056.9507 0.113126 -416.835115 -416.827307 -416.826363 -416.867648 28.510 -1581.664045 -1590.096511 -1598.393435 -1478.949607 29034 gdb_29035 Cc1c(=O)ccccn1 2.63781 1.689920 1.059750 3.0126 85.82 -0.2310 -0.0788 0.1522 1094.3113 0.125019 -400.790751 -400.782865 -400.781921 -400.823737 29.358 -1702.429407 -1711.702107 -1720.592027 -1593.621856 29035 gdb_29036 CC1=NC=CC=NC1=N 2.50598 1.786090 1.247660 2.0952 82.75 -0.2389 -0.0699 0.1690 1020.8957 0.125482 -396.952044 -396.944210 -396.943266 -396.984372 29.348 -1642.767106 -1652.071810 -1660.961730 -1533.186465 29036 gdb_29037 Cc1c(=O)ncccn1 2.53417 1.780950 1.253180 3.2312 77.78 -0.2425 -0.0772 0.1653 1003.1366 0.112999 -416.846352 -416.838576 -416.837631 -416.878727 28.556 -1588.715364 -1597.167910 -1605.464206 -1485.901779 29037 gdb_29038 CC1=NC=CN=CC1=N 2.59127 1.729430 1.152190 0.6717 85.23 -0.2339 -0.0689 0.1649 1053.6100 0.125158 -396.939205 -396.931298 -396.930354 -396.971853 29.463 -1634.710518 -1643.969414 -1652.859334 -1525.330679 29038 gdb_29039 Cc1c(=O)cnccn1 2.66509 1.721030 1.094870 1.7353 81.50 -0.2459 -0.0878 0.1580 1056.6582 0.112653 -416.830650 -416.822781 -416.821836 -416.863583 28.681 -1578.862217 -1587.256405 -1595.552702 -1476.398783 29039 gdb_29040 CC1=NC=NC=CC1=N 2.63178 1.701900 1.158210 1.5980 83.64 -0.2413 -0.0687 0.1726 1051.1038 0.125550 -396.946871 -396.939017 -396.938073 -396.979327 29.362 -1639.521002 -1648.813155 -1657.703075 -1530.020682 29040 gdb_29041 CC1=NC=NC=CC1=O 2.68271 1.698870 1.128430 1.4203 79.28 -0.2451 -0.0837 0.1613 1043.1451 0.112994 -416.840237 -416.832420 -416.831476 -416.872814 28.608 -1584.878146 -1593.304964 -1601.601888 -1482.191318 29041 gdb_29042 CC1=NC=NC=NC1=N 2.58348 1.799380 1.285040 1.2172 76.54 -0.2488 -0.0786 0.1702 984.8087 0.113935 -413.007219 -412.999505 -412.998561 -413.039476 28.348 -1528.785744 -1537.276568 -1545.573492 -1425.537923 29042 gdb_29043 Cc1c(=O)ncncn1 2.60450 1.794660 1.293220 2.8741 71.64 -0.2493 -0.0871 0.1622 966.8990 0.101445 -432.900804 -432.893151 -432.892207 -432.933102 27.554 -1474.280312 -1481.920862 -1489.624790 -1377.795783 29043 gdb_29044 c1ccc(c(=O)cc1)N 2.72466 1.651170 1.028120 3.2391 90.23 -0.2002 -0.0514 0.1487 1099.9280 0.127102 -400.813578 -400.806058 -400.805114 -400.845446 29.410 -1716.753555 -1726.255924 -1735.145844 -1607.244449 29044 gdb_29045 c1ccnc(=O)c(c1)N 2.73987 1.725880 1.058880 5.1374 85.50 -0.2164 -0.0697 0.1467 1059.7391 0.114871 -416.859524 -416.852092 -416.851148 -416.892109 28.472 -1596.980912 -1605.649321 -1613.946245 -1494.299104 29045 gdb_29046 c1cc(c(=O)cnc1)N 2.76783 1.683860 1.046940 4.5552 86.64 -0.2107 -0.0670 0.1437 1066.8812 0.114761 -416.853977 -416.846483 -416.845538 -416.885950 28.722 -1593.500120 -1602.129623 -1610.425920 -1490.434276 29046 gdb_29047 c1cnccc(=O)c1N 2.82643 1.648180 1.041090 3.4493 83.96 -0.2253 -0.0649 0.1603 1069.6611 0.115395 -416.861144 -416.853821 -416.852876 -416.892928 28.270 -1597.997477 -1606.734284 -1615.030581 -1494.813034 29047 gdb_29048 NC1=CC=NC=NC1=N 2.80808 1.724850 1.079910 3.8545 84.17 -0.2251 -0.0709 0.1542 1044.6346 0.115780 -413.017950 -413.010515 -413.009571 -413.050666 28.282 -1535.519543 -1544.185442 -1552.482366 -1432.559749 29048 gdb_29049 c1cncnc(=O)c1N 2.81920 1.729610 1.115690 5.1592 77.70 -0.2409 -0.0754 0.1655 1013.0008 0.103230 -432.911663 -432.904328 -432.903384 -432.943748 27.623 -1481.094432 -1488.934530 -1496.638458 -1384.476244 29049 gdb_29050 c1cc(=O)c(cnc1)N 2.76043 1.689490 1.048050 1.2711 86.48 -0.2127 -0.0717 0.1410 1065.3612 0.114800 -416.854851 -416.847388 -416.846444 -416.886750 28.664 -1594.048563 -1602.697519 -1610.994443 -1490.936284 29050 gdb_29051 NC1=CN=CC=NC1=N 2.74552 1.763210 1.073680 1.7220 88.26 -0.2117 -0.0824 0.1294 1046.7075 0.115216 -413.004833 -412.997425 -412.996481 -413.037055 28.497 -1527.288508 -1535.971350 -1544.268274 -1424.018724 29051 gdb_29052 c1cnc(=O)c(cn1)N 2.77541 1.764700 1.078780 3.3679 82.36 -0.2283 -0.0922 0.1361 1026.3812 0.102667 -432.898499 -432.891155 -432.890210 -432.931146 27.637 -1472.833904 -1480.668354 -1488.371654 -1376.568376 29052 gdb_29053 NC1=CN=CN=CC1=N 2.78938 1.716180 1.062480 2.6603 88.19 -0.2087 -0.0766 0.1321 1053.5428 0.114938 -413.003280 -412.995646 -412.994702 -413.035841 28.835 -1526.313986 -1534.855011 -1543.151935 -1423.256928 29053 gdb_29054 c1c(c(=O)cncn1)N 2.80808 1.721290 1.067150 3.3411 82.39 -0.2243 -0.0867 0.1377 1033.1946 0.102535 -432.898332 -432.890806 -432.889861 -432.930699 27.990 -1472.729110 -1480.449353 -1488.152654 -1376.287879 29054 gdb_29055 c1ccnc(c(=O)c1)N 2.71617 1.735110 1.058760 1.6925 85.23 -0.2153 -0.0606 0.1547 1059.4095 0.115435 -416.866875 -416.859587 -416.858643 -416.898687 28.331 -1601.593731 -1610.352501 -1618.649425 -1498.426859 29055 gdb_29056 NC1=NC=CC=NC1=N 2.69731 1.814190 1.084660 1.4358 85.72 -0.2190 -0.0676 0.1514 1040.4663 0.115899 -413.021289 -413.013938 -413.012994 -413.054366 28.134 -1537.614796 -1546.333406 -1554.630330 -1434.881532 29056 gdb_29057 c1cnc(c(=O)nc1)N 2.66261 1.814540 1.167160 3.1834 77.70 -0.2341 -0.0707 0.1634 995.3184 0.103140 -432.915148 -432.907774 -432.906830 -432.947362 27.776 -1483.281301 -1491.096926 -1498.800854 -1386.744062 29057 gdb_29058 NC1=NC=CN=CC1=N 2.74098 1.761640 1.072400 1.6473 87.51 -0.2120 -0.0679 0.1440 1048.1124 0.115524 -413.011587 -413.004217 -413.003273 -413.043669 28.426 -1531.526703 -1540.233391 -1548.530315 -1428.169068 29058 gdb_29059 c1cnc(c(=O)cn1)N 2.75582 1.768030 1.077040 2.7017 81.93 -0.2265 -0.0820 0.1445 1027.9631 0.103116 -432.905490 -432.898242 -432.897298 -432.937359 27.609 -1477.220819 -1485.115510 -1492.819438 -1380.467089 29059 gdb_29060 NC1=NC=NC=CC1=N 2.80325 1.727610 1.068870 2.1082 84.16 -0.2249 -0.0621 0.1628 1049.5265 0.116110 -413.022437 -413.015095 -413.014151 -413.054873 28.083 -1538.335176 -1547.059434 -1555.356358 -1435.199679 29060 gdb_29061 c1cncnc(c1=O)N 2.81467 1.736210 1.073830 1.8547 78.58 -0.2416 -0.0709 0.1707 1028.6780 0.103685 -432.917798 -432.910553 -432.909609 -432.950055 27.272 -1484.944200 -1492.840773 -1500.544701 -1388.433944 29061 gdb_29062 NC1=NC=NC=NC1=N 2.72128 1.829340 1.200960 2.4677 75.95 -0.2422 -0.0667 0.1756 975.6767 0.104239 -429.079381 -429.072064 -429.071120 -429.111388 27.482 -1425.463877 -1433.314642 -1441.018570 -1328.436553 29062 gdb_29063 c1ncnc(=O)c(n1)N 2.73082 1.827530 1.221630 3.7285 70.50 -0.2474 -0.0752 0.1722 953.0958 0.091659 -448.972331 -448.965064 -448.964120 -449.004303 26.781 -1370.559977 -1377.553565 -1384.664497 -1280.248254 29063 gdb_29064 c1ccc(c(=O)cc1)O 2.67875 1.656400 1.023510 4.7533 83.63 -0.2191 -0.0658 0.1533 1087.7383 0.114830 -420.674334 -420.667113 -420.666169 -420.706223 28.013 -1641.647630 -1650.449071 -1658.745995 -1538.889266 29064 gdb_29065 OC1=CC=CC=NC1=N 2.76170 1.733510 1.065010 2.4767 85.01 -0.2205 -0.0784 0.1421 1053.5081 0.115369 -416.846577 -416.839632 -416.838688 -416.878179 27.049 -1588.856553 -1597.830559 -1606.127483 -1485.557904 29065 gdb_29066 c1ccnc(=O)c(c1)O 2.78431 1.739030 1.070450 4.3428 78.96 -0.2407 -0.0892 0.1514 1033.2685 0.103008 -436.739459 -436.732602 -436.731658 -436.771147 26.150 -1533.909982 -1542.050657 -1549.754585 -1437.402863 29066 gdb_29067 OC1=CC=CN=CC1=N 2.69168 1.687670 1.053710 2.9499 85.36 -0.2131 -0.0664 0.1467 1067.6183 0.114652 -416.819280 -416.811924 -416.810979 -416.851594 28.249 -1571.727440 -1580.443540 -1588.739836 -1468.875577 29067 gdb_29068 c1cc(c(=O)cnc1)O 2.81052 1.694140 1.057000 2.7801 80.26 -0.2347 -0.0856 0.1491 1041.2377 0.102977 -436.733346 -436.726467 -436.725522 -436.764834 26.320 -1530.074020 -1538.200889 -1545.904190 -1433.441399 29068 gdb_29069 [O-]C1=CC=NC=CC1=[NH2+] 2.82600 1.648600 1.041200 3.4464 83.95 -0.2252 -0.0649 0.1604 1069.5693 0.115400 -416.861139 -416.853816 -416.852872 -416.892926 28.276 -1597.994339 -1606.731147 -1615.028071 -1494.811779 29069 gdb_29070 c1cnccc(=O)c1O 2.77482 1.653630 1.036150 3.6461 77.99 -0.2437 -0.0818 0.1618 1057.7939 0.102794 -436.719954 -436.712775 -436.711831 -436.752043 27.096 -1521.670419 -1529.609036 -1537.312964 -1425.414931 29070 gdb_29071 c1cncnc(=O)c1O 2.88405 1.740830 1.098800 3.0412 72.46 -0.2624 -0.0991 0.1633 997.6170 0.091079 -452.788118 -452.781228 -452.780284 -452.820108 25.420 -1415.839772 -1423.070558 -1430.181490 -1325.899534 29071 gdb_29072 c1cc(=O)c(cnc1)O 2.70853 1.697350 1.043450 2.6669 79.35 -0.2360 -0.0859 0.1501 1053.2505 0.102488 -436.716036 -436.708841 -436.707897 -436.748031 27.258 -1519.211839 -1527.140415 -1534.844343 -1422.897365 29072 gdb_29073 OC1=NC=CC=CC1=N 2.67774 1.735150 1.052890 2.5525 84.12 -0.2175 -0.0660 0.1515 1064.3715 0.115733 -416.840842 -416.833671 -416.832727 -416.873083 27.714 -1585.257789 -1594.089978 -1602.386902 -1482.360118 29073 gdb_29074 c1ccnc(c(=O)c1)O 2.68053 1.743200 1.056280 3.8742 79.19 -0.2344 -0.0738 0.1606 1045.8263 0.103071 -436.732620 -436.725505 -436.724561 -436.764932 26.907 -1529.618448 -1537.597225 -1545.301153 -1433.502895 29074 gdb_29075 c1cnc(c(=O)nc1)O 2.55618 1.848850 1.246390 4.3860 70.77 -0.2517 -0.0754 0.1763 955.8755 0.090817 -452.785450 -452.778414 -452.777470 -452.817098 26.260 -1414.165578 -1421.304747 -1428.415679 -1324.010732 29075 gdb_29076 OC1=NC=CN=CC1=N 2.64869 1.782340 1.130210 1.0363 79.38 -0.2299 -0.0723 0.1576 1011.3815 0.102971 -432.879023 -432.871843 -432.870899 -432.911131 27.126 -1460.612539 -1468.549900 -1476.253828 -1364.008783 29076 gdb_29077 c1cnc(c(=O)cn1)O 2.71718 1.775020 1.073650 3.2455 75.68 -0.2475 -0.0912 0.1562 1015.0130 0.090658 -452.771243 -452.764117 -452.763173 -452.804074 26.221 -1405.250557 -1412.333251 -1419.444183 -1315.838055 29077 gdb_29078 OC1=NC=NC=CC1=N 2.74998 1.741420 1.095490 2.1321 77.60 -0.2393 -0.0759 0.1634 1022.7160 0.103730 -432.890475 -432.883352 -432.882408 -432.922619 26.861 -1467.798772 -1475.771901 -1483.475829 -1371.217607 29078 gdb_29079 c1cncnc(c1=O)O 2.73808 1.751140 1.107380 2.1592 72.60 -0.2548 -0.0818 0.1730 1001.7329 0.091015 -452.781948 -452.774868 -452.773923 -452.814036 26.145 -1411.968041 -1419.079601 -1426.189905 -1322.089299 29079 gdb_29080 CC1=CNC(=N)C(=N)O1 3.09385 1.455650 0.996030 4.2332 78.84 -0.2016 -0.0308 0.1709 1145.5912 0.125615 -434.100478 -434.092303 -434.091359 -434.133317 30.819 -1599.234924 -1608.325020 -1617.214940 -1489.718916 29080 gdb_29081 CC1=CNC(=N)C(=O)N1 3.09987 1.418280 0.979010 5.3788 78.64 -0.1952 -0.0255 0.1697 1157.8485 0.126589 -434.134834 -434.126761 -434.125817 -434.167373 30.711 -1620.793624 -1629.947725 -1638.837645 -1511.089363 29081 gdb_29082 CC1=CNC(=N)C(=O)O1 3.12095 1.460140 1.000930 4.7888 74.16 -0.2122 -0.0462 0.1660 1125.5064 0.113435 -454.000888 -453.992896 -453.991952 -454.033528 29.824 -1549.012242 -1557.328618 -1565.625542 -1446.108923 29082 gdb_29083 CC1=CNC(=O)C(=N)N1 3.12231 1.411700 0.978080 5.3683 78.15 -0.1967 -0.0250 0.1717 1157.1636 0.126570 -434.135268 -434.127190 -434.126246 -434.167801 30.756 -1621.065963 -1630.216926 -1639.106846 -1511.357937 29083 gdb_29084 CC1=CNC(=O)C(=N)O1 3.08287 1.453610 0.993930 5.7748 73.88 -0.2171 -0.0399 0.1771 1129.8881 0.113046 -453.994746 -453.986698 -453.985754 -454.027578 29.916 -1545.158081 -1553.439318 -1561.736242 -1442.375245 29084 gdb_29085 Cc1c[nH]c(=O)c(=O)[nH]1 3.07122 1.418210 0.976100 6.8620 73.42 -0.2110 -0.0343 0.1767 1143.0094 0.114081 -454.029235 -454.021290 -454.020346 -454.061750 29.812 -1566.800239 -1575.146109 -1583.443033 -1463.818482 29085 gdb_29086 Cc1c[nH]c(=O)c(=O)o1 3.10291 1.457280 0.997720 6.4242 69.01 -0.2300 -0.0552 0.1748 1111.0633 0.100895 -473.894957 -473.887086 -473.886142 -473.927583 28.959 -1494.810524 -1502.314277 -1510.018205 -1398.635985 29086 gdb_29087 CC1=COC(=N)C(=N)N1 3.08622 1.444330 0.989960 4.1977 78.09 -0.2045 -0.0310 0.1735 1150.9469 0.125699 -434.099091 -434.090939 -434.089995 -434.131885 30.811 -1598.364569 -1607.469098 -1616.359018 -1488.820323 29087 gdb_29088 CC1=COC(=N)C(=N)O1 3.05420 1.489300 1.007400 4.7020 73.68 -0.2285 -0.0447 0.1838 1122.4646 0.112305 -453.959786 -453.951710 -453.950766 -453.993141 29.708 -1523.220367 -1531.484033 -1539.780957 -1420.765717 29088 gdb_29089 CC1=COC(=N)C(=O)N1 3.04989 1.450180 0.988920 5.7779 73.57 -0.2183 -0.0407 0.1777 1135.7986 0.113173 -453.992886 -453.984872 -453.983928 -454.025671 29.860 -1543.990915 -1552.293486 -1560.590410 -1441.178585 29089 gdb_29090 CC1=COC(=N)C(=O)O1 3.07861 1.493580 1.012010 5.2188 68.83 -0.2397 -0.0607 0.1790 1102.8284 0.100191 -473.860078 -473.852192 -473.851248 -473.893020 28.772 -1472.923638 -1480.417978 -1488.121906 -1376.947391 29090 gdb_29091 CC1=COC(=O)C(=N)N1 3.12679 1.441610 0.992810 5.0347 73.09 -0.2159 -0.0464 0.1695 1130.6695 0.113512 -453.999459 -453.991486 -453.990542 -454.032059 29.813 -1548.115531 -1556.443831 -1564.740755 -1445.187112 29091 gdb_29092 CC1=COC(=O)C(=N)O1 3.14710 1.484750 1.015180 3.9914 67.88 -0.2427 -0.0645 0.1782 1097.9235 0.100668 -473.864131 -473.856354 -473.855410 -473.896749 28.545 -1475.466932 -1483.029670 -1490.733598 -1379.287372 29092 gdb_29093 Cc1coc(=O)c(=O)[nH]1 3.07852 1.447860 0.990820 6.6633 68.35 -0.2325 -0.0560 0.1764 1116.5634 0.101012 -473.893008 -473.885164 -473.884220 -473.925595 28.903 -1493.587509 -1501.108205 -1508.812133 -1397.388497 29093 gdb_29094 Cc1coc(=O)c(=O)o1 3.10668 1.490160 1.013440 5.5630 63.69 -0.2550 -0.0770 0.1780 1084.2615 0.087975 -493.758497 -493.750757 -493.749813 -493.791220 27.903 -1421.451585 -1428.148988 -1435.259920 -1332.075478 29094 gdb_29095 NC1=CNC(=N)C(=N)O1 3.11986 1.461510 1.000590 3.7639 74.61 -0.2039 -0.0314 0.1724 1113.6455 0.114617 -450.146174 -450.138102 -450.137158 -450.178965 30.472 -1479.305404 -1487.570953 -1495.867877 -1376.136650 29095 gdb_29096 NC1=CNC(=N)C(=O)N1 3.12590 1.431770 0.985140 6.0924 74.68 -0.1872 -0.0243 0.1628 1122.8816 0.115541 -450.178368 -450.170401 -450.169457 -450.210727 30.559 -1499.507429 -1507.838866 -1516.135790 -1396.067590 29096 gdb_29097 NC1=CNC(=N)C(=O)O1 3.14702 1.466150 1.005550 3.9589 69.91 -0.2147 -0.0467 0.1680 1093.5455 0.102410 -470.046818 -470.038914 -470.037970 -470.079442 29.481 -1429.229559 -1436.711976 -1444.415904 -1332.693574 29097 gdb_29098 NC1=CNC(=O)C(=N)N1 3.15055 1.427420 0.984910 6.0652 74.50 -0.1895 -0.0227 0.1668 1120.9573 0.115607 -450.179955 -450.172025 -450.171080 -450.212216 30.581 -1500.503286 -1508.857941 -1517.154237 -1397.001951 29098 gdb_29099 NC1=CNC(=O)C(=N)O1 3.10994 1.473550 1.001830 6.5641 70.74 -0.1984 -0.0363 0.1621 1093.0154 0.101986 -470.040158 -470.032188 -470.031243 -470.072867 29.876 -1425.050349 -1432.491350 -1440.194651 -1328.567702 29099 gdb_29100 c1c([nH]c(=O)c(=O)[nH]1)N 3.09850 1.433110 0.982570 7.5568 69.82 -0.2011 -0.0327 0.1685 1107.3825 0.103076 -470.073452 -470.065648 -470.064704 -470.105712 29.647 -1445.942633 -1453.487802 -1461.191730 -1349.178235 29100 gdb_29101 c1c(oc(=O)c(=O)[nH]1)N 3.13206 1.477650 1.005590 7.0343 66.19 -0.2071 -0.0522 0.1548 1074.0773 0.089760 -489.940922 -489.933106 -489.932162 -489.973427 29.000 -1375.049804 -1381.698889 -1388.809821 -1285.176710 29101 gdb_29102 NC1=COC(=N)C(=N)N1 3.11281 1.461080 0.997160 4.8222 74.32 -0.1978 -0.0300 0.1678 1114.9520 0.114787 -450.143513 -450.135530 -450.134586 -450.176039 30.547 -1477.635603 -1485.957000 -1494.253924 -1374.300558 29102 gdb_29103 NC1=COC(=N)C(=N)O1 3.07864 1.496700 1.012550 4.1670 69.68 -0.2309 -0.0456 0.1853 1090.5686 0.101190 -470.005144 -469.997083 -469.996138 -470.038880 29.394 -1403.078749 -1410.462647 -1418.165947 -1307.240554 29103 gdb_29104 NC1=COC(=N)C(=O)N1 3.07520 1.466780 0.996100 6.3982 69.85 -0.2088 -0.0396 0.1692 1100.0693 0.102215 -470.036959 -470.029101 -470.028156 -470.069504 29.616 -1423.042947 -1430.554230 -1438.257531 -1326.457390 29104 gdb_29105 NC1=COC(=N)C(=O)O1 3.10356 1.500820 1.017120 4.3723 64.83 -0.2425 -0.0613 0.1812 1071.0026 0.089041 -489.905687 -489.897797 -489.896853 -489.938947 28.473 -1352.939524 -1359.542174 -1366.653106 -1263.540200 29105 gdb_29106 NC1=COC(=O)C(=N)N1 3.15426 1.458660 1.000130 5.5816 69.50 -0.2088 -0.0448 0.1640 1094.5369 0.102601 -470.044204 -470.036406 -470.035462 -470.076513 29.555 -1427.589250 -1435.138183 -1442.842111 -1330.855600 29106 gdb_29107 NC1=COC(=O)C(=N)O1 3.11995 1.492070 1.014850 5.3747 64.58 -0.2434 -0.0615 0.1819 1071.1211 0.088948 -489.905277 -489.897330 -489.896385 -489.939009 28.508 -1352.682246 -1359.249127 -1366.359432 -1263.579105 29107 gdb_29108 c1c([nH]c(=O)c(=O)o1)N 3.10496 1.464630 0.998000 7.2195 64.82 -0.2220 -0.0544 0.1675 1080.7766 0.090065 -489.937352 -489.929675 -489.928731 -489.969667 28.656 -1372.809597 -1379.545906 -1386.656838 -1282.817276 29108 gdb_29109 c1c(oc(=O)c(=O)o1)N 3.13230 1.497160 1.018510 5.0310 59.73 -0.2580 -0.0777 0.1803 1052.6111 0.076700 -509.803980 -509.796156 -509.795212 -509.837592 27.648 -1301.388405 -1307.143918 -1313.661854 -1218.947528 29109 gdb_29110 OC1=CNC(=N)C(=N)O1 3.13111 1.477000 1.004820 3.5061 70.49 -0.1952 -0.0359 0.1594 1085.5930 0.101726 -470.022869 -470.014881 -470.013937 -470.055575 29.886 -1414.201346 -1421.631052 -1429.334980 -1317.716817 29110 gdb_29111 OC1=CNC(=N)C(=O)N1 3.13732 1.441780 0.987820 5.8590 69.80 -0.1886 -0.0280 0.1605 1096.4273 0.102600 -470.055497 -470.047570 -470.046626 -470.087892 29.984 -1434.675709 -1442.143694 -1449.847622 -1337.996025 29111 gdb_29112 OC1=CNC(=O)C(=N)N1 3.16316 1.435330 0.987320 5.9445 69.61 -0.1940 -0.0253 0.1686 1095.2685 0.102794 -470.057643 -470.049805 -470.048861 -470.089885 29.847 -1436.022344 -1443.546176 -1451.250104 -1339.246651 29112 gdb_29113 OC1=CNC(=O)C(=N)O1 3.11887 1.478090 1.002950 4.6787 65.80 -0.2077 -0.0441 0.1636 1069.0523 0.089018 -489.918718 -489.910651 -489.909707 -489.952254 29.057 -1361.116594 -1367.608175 -1374.719107 -1271.890462 29113 gdb_29114 c1c(oc(=O)c(=O)[nH]1)O 3.14131 1.481170 1.006560 4.9426 61.29 -0.2185 -0.0611 0.1574 1050.5626 0.077011 -509.819449 -509.811707 -509.810763 -509.852106 28.030 -1311.095342 -1316.902310 -1323.420246 -1228.055193 29114 gdb_29115 OC1=COC(=N)C(=N)N1 3.12422 1.469810 0.999560 4.6271 69.63 -0.2020 -0.0330 0.1690 1089.4212 0.101922 -470.020881 -470.012968 -470.012024 -470.053446 29.844 -1412.953858 -1420.430627 -1428.134555 -1316.380850 29115 gdb_29116 OC1=COC(=N)C(=N)O1 3.08803 1.515400 1.018660 3.6805 65.58 -0.2207 -0.0503 0.1704 1061.4470 0.088534 -489.882473 -489.874612 -489.873667 -489.915653 28.652 -1338.372531 -1344.993378 -1352.103682 -1248.923005 29116 gdb_29117 OC1=COC(=N)C(=O)O1 3.11605 1.520240 1.022130 3.6403 61.01 -0.2282 -0.0678 0.1603 1042.2881 0.076225 -509.783306 -509.775489 -509.774545 -509.816504 27.828 -1288.415284 -1294.175189 -1300.693125 -1205.714618 29117 gdb_29118 OC1=COC(=O)C(=N)O1 3.12992 1.510920 1.020170 5.0383 60.73 -0.2329 -0.0658 0.1671 1042.2863 0.076367 -509.782632 -509.774929 -509.773985 -509.815476 27.734 -1287.992343 -1293.823784 -1300.341720 -1205.069539 29118 gdb_29119 c1c(oc(=O)c(=O)o1)O 3.14499 1.516880 1.023390 4.4408 56.22 -0.2423 -0.0838 0.1585 1023.8579 0.063928 -529.681658 -529.673911 -529.672967 -529.715265 26.956 -1236.901188 -1241.816466 -1247.741406 -1161.194737 29119 gdb_29120 Cc1cc(c[nH]c1=O)N 3.02219 1.359250 0.944280 4.5846 81.78 -0.1863 -0.0275 0.1588 1203.8960 0.137700 -418.082870 -418.074412 -418.073468 -418.115642 32.221 -1736.789917 -1746.591608 -1756.074524 -1620.854492 29120 gdb_29121 CC1=CC(N)=COC1=N 2.99726 1.386980 0.955200 3.8068 83.02 -0.1892 -0.0357 0.1534 1198.4759 0.136855 -418.042463 -418.034034 -418.033089 -418.075184 32.306 -1711.434161 -1721.254049 -1730.736338 -1595.466733 29121 gdb_29122 Cc1cc(coc1=O)N 3.03491 1.384820 0.957930 5.0863 77.43 -0.2051 -0.0474 0.1578 1178.0301 0.124591 -437.946610 -437.938286 -437.937341 -437.979331 31.348 -1663.556479 -1672.553703 -1681.442996 -1554.326615 29122 gdb_29123 Cc1cc(c[nH]c1=O)O 3.03222 1.363270 0.945870 4.0578 77.02 -0.1968 -0.0324 0.1644 1178.5043 0.125093 -437.960432 -437.952229 -437.951285 -437.992970 31.227 -1672.229909 -1681.303061 -1690.192981 -1562.885211 29123 gdb_29124 CC1=CC(O)=COC1=N 3.00679 1.391390 0.956760 3.0549 78.33 -0.1982 -0.0405 0.1577 1173.2123 0.124278 -437.919721 -437.911546 -437.910601 -437.952231 31.290 -1646.683390 -1655.774113 -1664.663405 -1537.321121 29124 gdb_29125 Cc1cc(coc1=O)O 3.04305 1.389480 0.959510 3.9928 72.88 -0.2167 -0.0526 0.1641 1152.8434 0.111997 -457.823802 -457.815735 -457.814791 -457.856307 30.314 -1598.764293 -1607.034234 -1615.331158 -1496.136451 29125 gdb_29126 CC1=CNC(=N)C(O)=N1 3.07783 1.431220 0.982870 2.4755 79.56 -0.1916 -0.0324 0.1592 1156.8689 0.126327 -434.121027 -434.113068 -434.112124 -434.153366 30.677 -1612.129607 -1621.355244 -1630.245164 -1502.299844 29126 gdb_29127 Cc1cc(c(=O)[nH]c1)C 2.99496 1.344610 0.938690 3.8176 84.92 -0.2048 -0.0284 0.1764 1241.7316 0.148670 -402.038918 -402.030301 -402.029357 -402.072054 32.286 -1857.813813 -1868.404910 -1878.480822 -1735.729427 29127 gdb_29128 Cc1c[nH]c(=O)c(n1)C 2.99068 1.414570 0.971790 3.3757 81.49 -0.2172 -0.0485 0.1686 1192.8906 0.136520 -418.086009 -418.077537 -418.076593 -418.119019 31.546 -1738.759668 -1748.552573 -1758.035489 -1622.973590 29128 gdb_29129 Cc1cc(c(=O)[nH]c1)N 3.13254 1.351660 0.950500 2.9742 82.94 -0.1835 -0.0147 0.1688 1202.9400 0.138127 -418.092571 -418.084328 -418.083384 -418.125016 32.046 -1742.877382 -1752.813987 -1762.296903 -1626.736761 29129 gdb_29130 Cc1c[nH]c(=O)c(n1)N 3.14618 1.422710 0.985840 1.6968 78.69 -0.1947 -0.0267 0.1681 1152.9201 0.126030 -434.149884 -434.141604 -434.140660 -434.182412 31.513 -1630.237634 -1639.261841 -1648.151761 -1520.526471 29130 gdb_29131 CC1=COC(=N)C(C)=C1 2.97549 1.369880 0.948960 3.1026 86.39 -0.2042 -0.0372 0.1670 1236.4372 0.147756 -401.998648 -401.990044 -401.989100 -402.031694 32.466 -1832.544026 -1843.143280 -1853.219192 -1710.403164 29131 gdb_29132 CC1=COC(=N)C(C)=N1 2.96536 1.442750 0.982250 2.1302 82.50 -0.2199 -0.0573 0.1626 1187.8696 0.135620 -418.046930 -418.038443 -418.037498 -418.079973 31.702 -1714.237244 -1724.020737 -1733.503025 -1598.471873 29132 gdb_29133 CC1=COC(=N)C(N)=C1 3.10963 1.378280 0.961390 2.3998 84.47 -0.1838 -0.0231 0.1606 1197.2407 0.137075 -418.052658 -418.044349 -418.043405 -418.085158 32.332 -1717.831615 -1727.726805 -1737.209721 -1601.725508 29133 gdb_29134 CC1=COC(=N)C(N)=N1 3.11832 1.452470 0.997110 0.5047 79.65 -0.1985 -0.0354 0.1631 1147.4070 0.124957 -434.112037 -434.103577 -434.102633 -434.144996 31.730 -1606.488301 -1615.399556 -1624.289476 -1497.047594 29134 gdb_29135 CC1=COC(=N)C(O)=C1 3.18087 1.379340 0.967900 2.5400 79.17 -0.2010 -0.0339 0.1671 1172.4934 0.125113 -437.933720 -437.925849 -437.924905 -437.965923 30.400 -1655.467888 -1664.749374 -1673.639294 -1545.912975 29135 gdb_29136 CC1=COC(=N)C(O)=N1 3.06169 1.463180 0.996140 2.8393 75.10 -0.2152 -0.0495 0.1658 1131.6601 0.113085 -453.982118 -453.974275 -453.973331 -454.014543 29.673 -1537.233898 -1545.643773 -1553.940697 -1434.195665 29136 gdb_29137 Cc1cc(c(=O)oc1)C 3.01036 1.367910 0.951550 4.4475 80.58 -0.2247 -0.0489 0.1758 1216.1297 0.135499 -421.902660 -421.894149 -421.893205 -421.935740 31.511 -1784.581630 -1794.350690 -1803.833606 -1669.199668 29137 gdb_29138 Cc1coc(=O)c(n1)C 2.99895 1.440560 0.984910 2.9514 77.03 -0.2393 -0.0708 0.1685 1167.8762 0.123350 -437.948657 -437.940283 -437.939339 -437.981666 30.759 -1664.840990 -1673.806839 -1682.696759 -1555.791849 29138 gdb_29139 Cc1cc(c(=O)oc1)N 3.14586 1.377510 0.964420 4.1007 78.73 -0.1990 -0.0358 0.1632 1176.6040 0.124917 -437.955562 -437.947396 -437.946451 -437.987999 31.292 -1669.173940 -1678.270310 -1687.159603 -1559.765863 29139 gdb_29140 Cc1coc(=O)c(n1)N 3.15449 1.451010 1.000030 2.2749 74.24 -0.2125 -0.0491 0.1634 1127.1399 0.112492 -454.012946 -454.004406 -454.003462 -454.047418 30.841 -1556.578745 -1564.551247 -1572.848171 -1454.825023 29140 gdb_29141 Cc1cc(c(=O)oc1)O 3.20255 1.380520 0.970480 3.5556 73.43 -0.2188 -0.0480 0.1707 1152.5131 0.112988 -457.835069 -457.827336 -457.826392 -457.867226 29.369 -1605.834437 -1614.313966 -1622.610890 -1502.988221 29141 gdb_29142 Cc1coc(=O)c(n1)O 3.21093 1.452200 1.006180 2.4392 69.06 -0.2374 -0.0679 0.1695 1105.1676 0.101265 -473.887114 -473.879569 -473.878625 -473.919151 28.355 -1489.888971 -1497.597292 -1505.301220 -1393.344829 29142 gdb_29143 Cc1c(=O)[nH]cc(n1)N 3.01780 1.435640 0.979740 3.9619 78.97 -0.1919 -0.0481 0.1439 1153.7550 0.125587 -434.134614 -434.126292 -434.125348 -434.167326 31.469 -1620.655572 -1629.653423 -1638.543343 -1511.059870 29143 gdb_29144 CC1=NC(N)=COC1=N 2.98802 1.466770 0.990890 2.7846 79.68 -0.1952 -0.0564 0.1388 1148.5748 0.124678 -434.094740 -434.086383 -434.085439 -434.127539 31.635 -1595.634278 -1604.610166 -1613.500087 -1486.093169 29144 gdb_29145 Cc1c(=O)occ(n1)N 3.02414 1.464290 0.993630 3.8716 74.50 -0.2100 -0.0694 0.1406 1128.4834 0.112406 -453.996881 -453.988657 -453.987712 -454.029611 30.680 -1546.497813 -1554.668608 -1562.964904 -1443.650970 29145 gdb_29146 CC1=NC(O)=CNC1=N 3.01714 1.437470 0.979400 2.1544 79.97 -0.1861 -0.0464 0.1397 1149.5694 0.125284 -434.108637 -434.100511 -434.099567 -434.141043 31.386 -1604.354770 -1613.475614 -1622.365534 -1494.567051 29146 gdb_29147 Cc1c(=O)[nH]cc(n1)O 3.03004 1.441800 0.982790 2.1500 74.39 -0.2048 -0.0567 0.1481 1127.8440 0.113395 -454.016490 -454.008568 -454.007624 -454.048853 30.030 -1558.802637 -1567.162939 -1575.459863 -1455.725499 29147 gdb_29148 CC1=NC(O)=COC1=N 3.01047 1.465850 0.991790 2.7853 74.80 -0.2106 -0.0625 0.1481 1125.9410 0.112252 -453.969690 -453.961649 -453.960705 -454.002231 30.366 -1529.435216 -1537.720845 -1546.017769 -1426.469774 29148 gdb_29149 Cc1c(=O)occ(n1)O 3.04518 1.463880 0.994630 2.9105 69.68 -0.2281 -0.0760 0.1521 1105.8540 0.099991 -473.871549 -473.863643 -473.862699 -473.904024 29.385 -1480.121794 -1487.603583 -1495.307511 -1383.852500 29149 gdb_29150 NC1=CC([O-])=CNC1=[NH2+] 3.08566 1.366070 0.952300 7.8115 81.36 -0.1774 -0.0392 0.1382 1167.2683 0.126601 -434.095372 -434.087211 -434.086267 -434.127688 31.894 -1596.030863 -1605.129744 -1614.019664 -1486.186668 29150 gdb_29151 c1c(c[nH]c(=O)c1N)O 3.17724 1.370520 0.958130 2.9274 74.81 -0.1801 -0.0170 0.1631 1139.5314 0.114598 -454.015211 -454.007381 -454.006437 -454.047058 31.009 -1558.000053 -1566.418086 -1574.715010 -1454.599120 29151 gdb_29152 NC1=CC(O)=COC1=N 3.14695 1.399650 0.969410 1.9632 76.21 -0.1814 -0.0254 0.1560 1134.1415 0.113574 -453.974753 -453.966847 -453.965903 -454.006743 31.218 -1532.612294 -1540.982636 -1549.279560 -1429.301095 29152 gdb_29153 c1c(coc(=O)c1N)O 3.18523 1.399050 0.972690 3.3654 70.82 -0.1965 -0.0382 0.1584 1113.3700 0.101444 -473.877726 -473.869993 -473.869049 -473.909600 30.139 -1483.997917 -1491.588265 -1499.292193 -1387.351490 29153 gdb_29154 NC1=CNC(=N)C([O-])=[NH+]1 3.12590 1.431770 0.985140 6.0923 74.68 -0.1872 -0.0243 0.1628 1122.8816 0.115541 -450.178368 -450.170401 -450.169457 -450.210727 30.559 -1499.507429 -1507.838866 -1516.135790 -1396.067590 29154 gdb_29155 c1c(c[nH]c(=O)c1N)N 3.16337 1.366470 0.956350 3.4992 79.53 -0.1728 -0.0131 0.1598 1165.1069 0.127235 -434.137263 -434.129202 -434.128258 -434.169315 31.944 -1622.317843 -1631.479474 -1640.369394 -1512.307985 29155 gdb_29156 c1c(nc(c(=O)[nH]1)N)N 3.17873 1.443590 0.994020 2.3788 75.75 -0.1766 -0.0245 0.1521 1113.9128 0.115205 -450.199121 -450.191023 -450.190079 -450.231297 31.398 -1512.530123 -1520.779357 -1529.076281 -1408.975451 29156 gdb_29157 NC1=COC(=N)C(N)=C1 3.13386 1.395170 0.967650 2.7876 80.87 -0.1749 -0.0215 0.1534 1159.5858 0.126211 -434.097084 -434.088961 -434.088016 -434.129250 32.154 -1597.105159 -1606.227885 -1615.117177 -1487.166837 29157 gdb_29158 NC1=COC(=N)C(N)=N1 3.14517 1.475550 1.005700 1.4607 76.46 -0.1809 -0.0338 0.1471 1108.6725 0.114201 -450.160388 -450.152164 -450.151220 -450.192857 31.561 -1488.224817 -1496.394984 -1504.691908 -1384.854005 29158 gdb_29159 NC1=COC(=N)C(O)=C1 3.20874 1.397070 0.974700 3.2333 75.75 -0.1888 -0.0320 0.1569 1134.3868 0.114186 -453.978386 -453.970688 -453.969743 -454.010263 30.273 -1534.892034 -1543.392898 -1551.689195 -1431.509926 29159 gdb_29160 NC1=COC(=N)C(O)=N1 3.08604 1.487270 1.004820 3.6285 72.06 -0.1933 -0.0481 0.1452 1093.0582 0.102188 -470.029462 -470.021757 -470.020813 -470.061625 29.589 -1418.338512 -1425.945804 -1433.649732 -1321.513246 29160 gdb_29161 c1c(coc(=O)c1N)N 3.17251 1.394390 0.970840 4.4821 75.34 -0.1892 -0.0340 0.1552 1138.7817 0.114069 -454.000199 -453.992237 -453.991293 -454.032262 31.103 -1548.579888 -1556.915090 -1565.212014 -1445.314497 29161 gdb_29162 c1c(nc(c(=O)o1)N)N 3.18281 1.474280 1.008800 3.1473 71.31 -0.1937 -0.0470 0.1467 1088.2250 0.101978 -470.061511 -470.053432 -470.052488 -470.093869 30.606 -1438.449548 -1445.822152 -1453.526080 -1341.746646 29162 gdb_29163 c1c(coc(=O)c1O)N 3.23319 1.398250 0.977460 4.3106 70.20 -0.2043 -0.0459 0.1584 1114.2439 0.102088 -473.879899 -473.872359 -473.871414 -473.911689 29.226 -1485.361494 -1493.072952 -1500.776252 -1388.662357 29163 gdb_29164 c1c(nc(c(=O)o1)O)N 3.11812 1.485350 1.007220 4.9999 66.79 -0.2078 -0.0619 0.1459 1073.3930 0.090005 -489.931164 -489.923636 -489.922692 -489.963142 28.630 -1368.926571 -1375.756379 -1382.867311 -1278.722780 29164 gdb_29165 c1c(nc(c(=O)[nH]1)N)O 3.19511 1.449500 0.997180 1.0755 71.05 -0.1866 -0.0318 0.1548 1087.8885 0.102753 -470.081423 -470.073501 -470.072557 -470.113757 30.130 -1450.944508 -1458.415630 -1466.119558 -1354.226545 29165 gdb_29166 NC1=NC(O)=COC1=N 3.16064 1.481490 1.008690 1.6785 71.90 -0.1911 -0.0416 0.1495 1083.0533 0.101799 -470.041736 -470.033746 -470.032802 -470.074192 30.295 -1426.040558 -1433.469009 -1441.172937 -1329.399152 29166 gdb_29167 c1c(nc(c(=O)o1)N)O 3.19804 1.480150 1.011840 3.2139 66.86 -0.2052 -0.0553 0.1500 1062.8049 0.089585 -489.942352 -489.934512 -489.933567 -489.974716 29.288 -1375.947142 -1382.581167 -1389.691472 -1285.985569 29167 gdb_29168 OC1=CNC(=[NH2+])C([O-])=C1 3.26463 1.362950 0.962210 7.1993 77.32 -0.1724 -0.0242 0.1482 1136.6009 0.113862 -453.988843 -453.980923 -453.979979 -454.020759 31.202 -1541.453896 -1549.815453 -1558.112377 -1438.096261 29168 gdb_29169 OC1=CNC(=N)C(O)=N1 3.11528 1.457880 0.993120 2.2000 71.87 -0.1815 -0.0403 0.1412 1093.1052 0.102974 -470.048735 -470.041201 -470.040256 -470.080552 29.452 -1430.432493 -1438.147089 -1445.850389 -1333.390109 29169 gdb_29170 OC1=COC(=N)C(O)=C1 3.22110 1.401210 0.976450 3.0529 71.07 -0.1979 -0.0370 0.1609 1109.3354 0.101606 -473.855400 -473.847958 -473.847014 -473.887079 29.201 -1469.988151 -1477.761105 -1485.465033 -1373.219360 29170 gdb_29171 OC1=COC(=N)C(O)=N1 3.09837 1.492700 1.007380 2.1783 67.59 -0.2049 -0.0570 0.1480 1068.0156 0.089788 -489.909476 -489.902065 -489.901121 -489.941393 28.354 -1355.317156 -1362.220383 -1369.331315 -1265.075087 29171 gdb_29172 CC1=CNC(=N)N1C=O 2.27169 1.828500 1.019640 6.3405 76.08 -0.1931 -0.0134 0.1797 1111.8838 0.124320 -434.112265 -434.103583 -434.102639 -434.145836 31.480 -1606.631373 -1615.403321 -1624.293241 -1497.574701 29172 gdb_29173 Cc1c[nH]c(=O)n1C=O 2.29044 1.832510 1.024520 6.5065 70.38 -0.2138 -0.0251 0.1887 1091.2065 0.112804 -454.023851 -454.015613 -454.014669 -454.056693 30.034 -1563.421731 -1571.583740 -1579.880664 -1460.645169 29173 gdb_29174 CC1=COC(=N)N1C=O 2.27322 1.850350 1.026580 5.6491 71.46 -0.2176 -0.0245 0.1931 1091.7768 0.112382 -453.987358 -453.979305 -453.978361 -454.020081 29.601 -1540.522045 -1548.800144 -1557.097068 -1437.670810 29174 gdb_29175 Cc1coc(=O)n1C=O 2.30672 1.849570 1.033120 6.5088 65.93 -0.2387 -0.0384 0.2003 1070.6906 0.100448 -473.894451 -473.886567 -473.885623 -473.927063 28.467 -1494.493005 -1501.988600 -1509.692528 -1398.309680 29175 gdb_29176 NC1=CNC(=N)N1C=O 2.28940 1.857360 1.029340 6.9503 72.17 -0.1869 -0.0105 0.1764 1079.3491 0.113486 -450.155085 -450.146672 -450.145728 -450.188001 31.172 -1484.897137 -1492.948705 -1501.245629 -1381.806821 29176 gdb_29177 c1c(n(c(=O)[nH]1)C=O)N 2.30773 1.861090 1.034230 7.3657 66.57 -0.2032 -0.0205 0.1827 1058.8520 0.101602 -470.067247 -470.058969 -470.058025 -470.100157 30.019 -1442.048940 -1449.296669 -1457.000597 -1345.692423 29177 gdb_29178 NC1=COC(=N)N1C=O 2.29363 1.880560 1.037280 6.4350 67.80 -0.2085 -0.0209 0.1875 1058.5985 0.101371 -470.030844 -470.022874 -470.021930 -470.063456 29.443 -1419.205730 -1426.646732 -1434.350660 -1322.662215 29178 gdb_29179 c1c(n(c(=O)o1)C=O)N 2.32606 1.879950 1.043430 7.2772 62.33 -0.2267 -0.0346 0.1921 1037.8717 0.089404 -489.938109 -489.930294 -489.929350 -489.970628 28.313 -1373.284621 -1379.934334 -1387.045266 -1283.420312 29179 gdb_29180 OC1=CNC(=N)N1C=O 2.42950 1.817420 1.040770 5.8698 67.76 -0.1908 -0.0158 0.1750 1051.1665 0.101101 -470.036627 -470.028452 -470.027508 -470.069325 30.234 -1422.834614 -1430.146977 -1437.850905 -1326.345066 29180 gdb_29181 c1c(n(c(=O)[nH]1)C=O)O 2.31701 1.883050 1.038810 7.4197 62.35 -0.2058 -0.0218 0.1840 1035.2250 0.088616 -489.943427 -489.935099 -489.934155 -489.976588 29.454 -1376.621714 -1382.949515 -1390.060447 -1287.160266 29181 gdb_29182 CC1=CC(=N)OC=C1N 3.04306 1.379680 0.956620 4.5285 82.87 -0.1898 -0.0356 0.1542 1193.6631 0.136919 -418.041191 -418.032825 -418.031881 -418.073833 32.218 -1710.635970 -1720.495391 -1729.978307 -1594.618968 29182 gdb_29183 CC1=CC(=N)OC=C1O 3.08105 1.382880 0.960100 3.8890 78.56 -0.1978 -0.0397 0.1581 1169.7216 0.124207 -437.919333 -437.911113 -437.910169 -437.951925 31.341 -1646.439916 -1655.502401 -1664.392321 -1537.129104 29183 gdb_29184 Cc1cc(=O)[nH]cc1N 3.05685 1.353130 0.945000 5.2410 81.06 -0.1885 -0.0281 0.1604 1197.4375 0.137884 -418.081087 -418.072806 -418.071862 -418.113558 32.043 -1735.671069 -1745.583828 -1755.066744 -1619.546763 29184 gdb_29185 Cc1cc(=O)[nH]cc1O 3.09067 1.356670 0.948290 4.7868 76.64 -0.1976 -0.0323 0.1654 1173.5275 0.125101 -437.959437 -437.951257 -437.950313 -437.991918 31.240 -1671.605537 -1680.693123 -1689.583043 -1562.225071 29185 gdb_29186 Cc1cc(=O)occ1N 3.06951 1.376000 0.957430 5.8283 76.79 -0.2078 -0.0478 0.1600 1171.5985 0.124750 -437.946058 -437.937867 -437.936923 -437.978577 31.185 -1663.210094 -1672.290777 -1681.180697 -1553.853474 29186 gdb_29187 Cc1cc(=O)occ1O 3.10757 1.379190 0.960870 4.9549 72.60 -0.2179 -0.0521 0.1658 1147.7516 0.112037 -457.824098 -457.816051 -457.815106 -457.856578 30.301 -1598.950035 -1607.232527 -1615.528823 -1496.306506 29187 gdb_29188 CC1=CNC(=[NH2+])C=C1[O-] 3.19343 1.328700 0.945360 6.5951 80.59 -0.2060 -0.0003 0.2056 1205.6637 0.137709 -418.076794 -418.068293 -418.067348 -418.109550 32.472 -1732.977173 -1742.751880 -1752.234169 -1617.031707 29188 gdb_29189 Cc1cc(=O)[nH]cc1C 2.99733 1.343470 0.938410 4.5043 84.00 -0.2063 -0.0289 0.1774 1231.2788 0.148916 -402.036506 -402.028110 -402.027166 -402.069209 32.137 -1856.300261 -1867.030038 -1877.105950 -1733.944164 29189 gdb_29190 Cc1c[nH]c(=O)cc1N 3.09691 1.353330 0.947950 5.2816 81.13 -0.1978 -0.0141 0.1837 1195.6563 0.138197 -418.091852 -418.083674 -418.082730 -418.124127 32.082 -1742.426203 -1752.403596 -1761.886512 -1626.178906 29190 gdb_29191 Cc1c[nH]c(=O)cc1O 3.14318 1.353340 0.951560 3.4930 76.53 -0.2079 -0.0226 0.1853 1173.8138 0.125814 -437.970298 -437.962343 -437.961399 -438.002591 30.620 -1678.420913 -1687.649687 -1696.539607 -1568.922475 29191 gdb_29192 Cc1c[nH]c(=O)nc1C 3.02881 1.405540 0.971550 5.9545 79.54 -0.2261 -0.0469 0.1792 1184.4928 0.136936 -418.090355 -418.082030 -418.081086 -418.123213 31.220 -1741.486822 -1751.371971 -1760.854887 -1625.605363 29192 gdb_29193 Cc1c[nH]c(=O)nc1N 3.13834 1.418970 0.983440 6.3964 76.54 -0.2189 -0.0260 0.1929 1147.7927 0.126435 -434.155805 -434.147652 -434.146708 -434.188237 31.146 -1633.953115 -1643.057015 -1651.946935 -1524.181710 29193 gdb_29194 Cc1c[nH]c(=O)nc1O 3.18369 1.421200 0.988560 4.7996 71.96 -0.2298 -0.0386 0.1912 1125.8851 0.114563 -454.037630 -454.029896 -454.028951 -454.069942 29.122 -1572.068177 -1580.546451 -1588.842748 -1468.959036 29194 gdb_29195 CC1=COC(=N)C=C1C 2.97899 1.369600 0.949240 3.8831 86.01 -0.2039 -0.0371 0.1668 1227.8970 0.147886 -401.996761 -401.988265 -401.987321 -402.029636 32.391 -1831.359916 -1842.026942 -1852.102854 -1709.111750 29195 gdb_29196 CC1=COC(=N)C=C1N 3.08463 1.377310 0.958500 5.0143 83.25 -0.1900 -0.0223 0.1677 1192.7980 0.137146 -418.051491 -418.043206 -418.042262 -418.083953 32.337 -1717.099312 -1727.009562 -1736.492478 -1600.969359 29196 gdb_29197 CC1=COC(=N)C=C1O 3.13000 1.378110 0.962500 3.1073 78.39 -0.2024 -0.0306 0.1718 1170.5315 0.124826 -437.929481 -437.921445 -437.920501 -437.961904 30.849 -1652.807878 -1661.985824 -1670.875744 -1543.391016 29197 gdb_29198 CC1=COC(=N)N=C1C 3.00631 1.429930 0.980770 5.1918 81.46 -0.2237 -0.0557 0.1680 1182.8736 0.135775 -418.049124 -418.040678 -418.039733 -418.082326 31.539 -1715.613999 -1725.423219 -1734.905508 -1599.948402 29198 gdb_29199 CC1=COC(=N)N=C1N 3.11983 1.441460 0.992280 6.1009 78.39 -0.2114 -0.0337 0.1777 1146.7154 0.125252 -434.114883 -434.106575 -434.105631 -434.147631 31.504 -1608.274192 -1617.280828 -1626.170748 -1498.701080 29199 gdb_29200 CC1=COC(=N)N=C1O 3.16442 1.444450 0.997860 4.1458 73.65 -0.2258 -0.0469 0.1789 1124.4451 0.113437 -453.995757 -453.987920 -453.986975 -454.028300 29.415 -1545.792493 -1554.206134 -1562.502430 -1442.828306 29200 gdb_29201 Cc1cc(=O)occ1C 3.00411 1.366080 0.950080 5.2728 79.73 -0.2267 -0.0490 0.1777 1205.7494 0.135730 -421.901500 -421.893170 -421.892226 -421.934265 31.373 -1783.853720 -1793.736359 -1803.219275 -1668.274092 29201 gdb_29202 Cc1coc(=O)cc1N 3.10791 1.375630 0.959700 6.5855 76.99 -0.2136 -0.0305 0.1831 1170.0946 0.124966 -437.958845 -437.950693 -437.949748 -437.991207 31.420 -1671.234052 -1680.339208 -1689.228500 -1561.778912 29202 gdb_29203 Cc1coc(=O)nc1C 3.03210 1.428120 0.982640 6.1877 75.26 -0.2499 -0.0672 0.1827 1160.6660 0.123574 -437.954939 -437.946627 -437.945683 -437.988033 30.580 -1668.783002 -1677.787756 -1686.677676 -1559.787199 29203 gdb_29204 Cc1coc(=O)nc1N 3.14235 1.441380 0.994270 7.3682 72.23 -0.2402 -0.0407 0.1994 1124.2417 0.112778 -454.023433 -454.014966 -454.014022 -454.056893 30.696 -1563.159432 -1571.177742 -1579.474666 -1460.770671 29204 gdb_29205 Cc1coc(=O)nc1O 3.18816 1.443720 0.999860 5.0912 67.77 -0.2537 -0.0572 0.1965 1102.3901 0.101324 -473.902493 -473.894821 -473.893877 -473.934903 28.366 -1499.539432 -1507.168059 -1514.871987 -1403.229351 29205 gdb_29206 CC1=NC(=N)OC=C1N 3.06628 1.442030 0.988670 5.8639 78.57 -0.2062 -0.0543 0.1519 1148.8266 0.124689 -434.092839 -434.084499 -434.083554 -434.125847 31.414 -1594.441383 -1603.427940 -1612.317232 -1485.031424 29206 gdb_29207 Cc1c(c[nH]c(=O)n1)N 3.08449 1.417280 0.978590 6.6831 76.92 -0.2038 -0.0461 0.1577 1150.8467 0.125804 -434.134280 -434.126052 -434.125108 -434.166923 31.184 -1620.445984 -1629.502821 -1638.392741 -1510.806984 29207 gdb_29208 Cc1c(c[nH]c(=O)n1)O 3.11384 1.421640 0.981910 6.4943 72.62 -0.2146 -0.0507 0.1639 1127.3811 0.112946 -454.011518 -454.003364 -454.002420 -454.044228 30.395 -1555.682662 -1563.897383 -1572.194307 -1452.823270 29208 gdb_29209 Cc1c(coc(=O)n1)N 3.09397 1.440180 0.990550 6.8366 72.58 -0.2247 -0.0659 0.1588 1126.6415 0.112516 -453.998797 -453.990620 -453.989676 -454.031647 30.423 -1547.700120 -1555.900408 -1564.197332 -1444.928579 29209 gdb_29210 NC1=CC(=N)OC=C1O 3.19927 1.390540 0.969750 5.0305 75.59 -0.1862 -0.0222 0.1640 1134.1876 0.113367 -453.974110 -453.966022 -453.965078 -454.006357 31.486 -1532.208806 -1540.464942 -1548.761865 -1429.058876 29210 gdb_29211 c1c(c(c[nH]c1=O)O)N 3.20184 1.365890 0.957950 5.5043 73.54 -0.1915 -0.0154 0.1762 1137.7194 0.114223 -454.014578 -454.006512 -454.005568 -454.046748 31.395 -1557.602840 -1565.872781 -1574.169705 -1454.404592 29211 gdb_29212 c1c(c(coc1=O)O)N 3.22581 1.388180 0.970810 6.3352 69.59 -0.2087 -0.0309 0.1778 1111.6580 0.101126 -473.881615 -473.873624 -473.872680 -473.913813 30.564 -1486.438299 -1493.866751 -1501.570679 -1389.995186 29212 gdb_29213 NC1=C[N-]C(=N)[NH+]=C1N 3.15740 1.424760 0.987490 5.4740 79.64 -0.1867 -0.0231 0.1636 1139.2957 0.127815 -430.288993 -430.280893 -430.279949 -430.321340 31.468 -1556.654674 -1565.791205 -1574.681125 -1446.469741 29213 gdb_29214 c1c(c(c[nH]c1=O)N)N 3.18213 1.358830 0.955780 5.6089 77.69 -0.1903 -0.0135 0.1767 1161.2170 0.127586 -434.137776 -434.129840 -434.128896 -434.169823 31.401 -1622.639755 -1631.879825 -1640.769745 -1512.626760 29214 gdb_29215 c1c(c(c[nH]c1=O)N)O 3.20205 1.363990 0.957630 4.3006 73.47 -0.1865 -0.0215 0.1650 1140.2726 0.114690 -454.013579 -454.005683 -454.004739 -454.045679 30.727 -1556.975958 -1565.352576 -1573.649500 -1453.733785 29215 gdb_29216 c1c(c(nc(=O)[nH]1)N)N 3.21486 1.425690 0.991600 6.8978 73.23 -0.2077 -0.0261 0.1815 1114.0088 0.115869 -450.200591 -450.192741 -450.191797 -450.232735 30.392 -1513.452562 -1521.857417 -1530.154341 -1409.877809 29216 gdb_29217 c1c(c(nc(=O)[nH]1)O)N 3.24145 1.433570 0.995150 5.4294 69.21 -0.2022 -0.0374 0.1648 1092.3825 0.103420 -470.080461 -470.072803 -470.071859 -470.112556 29.228 -1450.340844 -1457.977628 -1465.681556 -1353.472907 29217 gdb_29218 NC1=COC(=N)C=C1N 3.17549 1.383350 0.967220 5.1921 79.73 -0.1852 -0.0210 0.1643 1157.7810 0.126641 -434.097432 -434.089428 -434.088484 -434.129611 31.579 -1597.323532 -1606.520931 -1615.410851 -1487.393368 29218 gdb_29219 NC1=COC(=N)C=C1O 3.19685 1.389680 0.969750 3.9435 75.10 -0.1866 -0.0281 0.1585 1136.2274 0.113737 -453.972706 -453.964753 -453.963809 -454.004918 30.896 -1531.327783 -1539.668633 -1547.965557 -1428.155891 29219 gdb_29220 NC1=COC(=N)N=C1N 3.20035 1.448840 1.002290 6.4337 74.96 -0.2057 -0.0333 0.1724 1111.9096 0.114811 -450.159677 -450.151742 -450.150798 -450.192033 30.631 -1487.778658 -1496.130176 -1504.427100 -1384.336937 29220 gdb_29221 NC1=COC(=N)N=C1O 3.23093 1.457900 1.005930 4.8734 70.65 -0.2044 -0.0444 0.1599 1090.0247 0.102373 -470.038308 -470.030588 -470.029644 -470.070590 29.419 -1423.889457 -1431.487336 -1439.191264 -1327.138864 29221 gdb_29222 c1c(c(coc1=O)N)N 3.19775 1.380880 0.968150 6.5434 73.58 -0.2081 -0.0301 0.1781 1135.6084 0.114466 -454.004760 -453.996903 -453.995959 -454.036859 30.579 -1551.441956 -1559.843047 -1568.139971 -1448.199156 29222 gdb_29223 c1c(c(coc1=O)N)O 3.22122 1.387260 0.970780 5.3826 69.33 -0.2047 -0.0394 0.1653 1114.1139 0.101676 -473.878746 -473.871007 -473.870062 -473.910800 29.753 -1484.637976 -1492.224560 -1499.927860 -1388.104501 29223 gdb_29224 c1c(c(nc(=O)o1)N)N 3.22332 1.447530 1.003500 7.4553 68.89 -0.2304 -0.0417 0.1887 1090.2564 0.102621 -470.067812 -470.059993 -470.059049 -470.100091 29.676 -1442.403483 -1449.939238 -1457.643166 -1345.651007 29224 gdb_29225 c1c(c(nc(=O)o1)O)N 3.25661 1.457250 1.008000 5.9028 64.96 -0.2221 -0.0551 0.1671 1067.8912 0.090283 -489.945079 -489.937548 -489.936604 -489.977186 28.339 -1377.658359 -1384.486284 -1391.597216 -1287.535516 29225 gdb_29226 NC1=NC(=[NH2+])[N-]C=C1O 3.23371 1.432770 0.993990 1.5807 73.71 -0.1917 -0.0040 0.1877 1114.0035 0.115034 -450.200177 -450.192101 -450.191157 -450.232200 31.561 -1513.192773 -1521.455811 -1529.752735 -1409.542091 29226 gdb_29227 NC1=NC(=N)OC=C1O 3.23045 1.456370 1.003820 6.3151 70.92 -0.2050 -0.0328 0.1722 1088.6610 0.101016 -470.036584 -470.028126 -470.027182 -470.070162 30.810 -1422.807632 -1429.942409 -1437.646337 -1326.870291 29227 gdb_29228 c1c(c(nc(=O)[nH]1)N)O 3.23928 1.433540 0.993840 6.8157 69.19 -0.2073 -0.0261 0.1812 1090.3204 0.102184 -470.077403 -470.069171 -470.068227 -470.110057 30.617 -1448.421921 -1455.698516 -1463.402444 -1351.904762 29228 gdb_29229 c1c(c(nc(=O)o1)N)O 3.25410 1.456180 1.006000 7.2603 65.10 -0.2299 -0.0425 0.1874 1066.2496 0.089272 -489.944398 -489.936386 -489.935441 -489.976930 29.570 -1377.231025 -1383.757119 -1390.867423 -1287.374874 29229 gdb_29230 OC1=CNC(=N)N=C1O 3.22926 1.443080 0.997380 2.6522 70.24 -0.1915 -0.0369 0.1546 1090.4395 0.103028 -470.054091 -470.046460 -470.045515 -470.086095 29.390 -1433.793432 -1441.447159 -1449.150459 -1336.868391 29230 gdb_29231 c1c(c(c[nH]c1=O)O)O 3.18628 1.372340 0.959210 3.6504 69.05 -0.1997 -0.0258 0.1739 1119.0598 0.101965 -473.886481 -473.878796 -473.877852 -473.918414 29.733 -1489.491758 -1497.112227 -1504.816155 -1392.882355 29231 gdb_29232 c1c(c(nc(=O)[nH]1)O)O 3.26038 1.439450 0.998580 3.8480 64.57 -0.2165 -0.0445 0.1720 1068.9070 0.090941 -489.958627 -489.951273 -489.950329 -489.990390 28.115 -1386.159851 -1393.098845 -1400.209777 -1295.821145 29232 gdb_29233 OC1=COC(=N)C=C1O 3.17991 1.398230 0.971190 2.9120 70.79 -0.1978 -0.0330 0.1649 1115.3065 0.101088 -473.845638 -473.837923 -473.836978 -473.877684 29.805 -1463.862408 -1471.464052 -1479.167352 -1367.323913 29233 gdb_29234 OC1=COC(=N)N=C1O 3.21060 1.466980 1.006910 4.4172 66.40 -0.2182 -0.0496 0.1685 1069.6530 0.089681 -489.910561 -489.903060 -489.902116 -489.942704 28.360 -1355.998003 -1362.844754 -1369.955686 -1265.897751 29234 gdb_29235 CC1=CNC(=N)NC1=O 3.19189 1.398030 0.978040 2.5652 77.00 -0.2188 -0.0282 0.1906 1155.4078 0.126681 -434.148989 -434.140871 -434.139927 -434.181708 30.573 -1629.676014 -1638.801877 -1647.691797 -1520.084704 29235 gdb_29236 CC1=CNC(=N)OC1=O 3.21672 1.434480 0.998160 4.3447 73.52 -0.2312 -0.0449 0.1863 1124.9638 0.113542 -454.019088 -454.011054 -454.010110 -454.051924 29.660 -1560.432905 -1568.722927 -1577.019851 -1457.652579 29236 gdb_29237 CC1=CNC(=O)NC1=N 3.18458 1.396520 0.976600 2.2625 76.50 -0.2232 -0.0224 0.2008 1152.0527 0.126926 -434.152933 -434.144940 -434.143996 -434.185425 30.363 -1632.150909 -1641.355211 -1650.245131 -1522.417155 29237 gdb_29238 Cc1c[nH]c(=O)[nH]c1=O 3.20844 1.400100 0.980600 4.0270 70.99 -0.2402 -0.0354 0.2048 1132.0629 0.114793 -454.057874 -454.050014 -454.049070 -454.090379 29.250 -1584.771469 -1593.170677 -1601.467601 -1481.783437 29238 gdb_29239 CC1=CNC(=O)OC1=N 3.20913 1.431600 0.996010 4.1204 72.95 -0.2350 -0.0378 0.1972 1122.4961 0.113779 -454.022648 -454.014728 -454.013784 -454.055268 29.449 -1562.666837 -1571.028395 -1579.325319 -1459.750969 29239 gdb_29240 CC1=COC(=N)NC1=N 3.18613 1.420720 0.988540 1.4239 77.46 -0.2384 -0.0280 0.2105 1148.1488 0.126043 -434.112942 -434.104888 -434.103944 -434.145674 30.390 -1607.056197 -1616.222221 -1625.112141 -1497.473045 29240 gdb_29241 CC1=COC(=N)NC1=O 3.20636 1.425040 0.992580 3.1857 71.97 -0.2460 -0.0418 0.2042 1128.1326 0.113794 -454.016545 -454.008602 -454.007658 -454.049280 29.380 -1558.837150 -1567.184275 -1575.481199 -1455.993445 29241 gdb_29242 CC1=COC(=N)OC1=O 3.23345 1.458040 1.011160 3.0675 68.13 -0.2614 -0.0595 0.2019 1099.7990 0.100587 -473.881436 -473.873547 -473.872602 -473.914462 28.473 -1486.325975 -1493.818432 -1501.521733 -1390.402439 29242 gdb_29243 CC1=COC(=O)NC1=N 3.20517 1.418600 0.989330 1.8286 71.71 -0.2503 -0.0356 0.2147 1126.9332 0.114114 -454.019094 -454.011288 -454.010344 -454.051559 29.145 -1560.436670 -1568.869764 -1577.166688 -1457.423538 29243 gdb_29244 Cc1coc(=O)[nH]c1=O 3.22663 1.422190 0.993130 2.8072 66.35 -0.2684 -0.0503 0.2181 1107.3251 0.101846 -473.922508 -473.914798 -473.913854 -473.955015 28.158 -1512.099025 -1519.703806 -1527.407734 -1415.849812 29244 gdb_29245 CC1=COC(=O)OC1=N 3.22714 1.454830 1.008990 3.2922 68.03 -0.2630 -0.0507 0.2123 1097.9634 0.100838 -473.887448 -473.879686 -473.878742 -473.920097 28.293 -1490.098559 -1497.670710 -1505.374638 -1393.938452 29245 gdb_29246 NC1=CNC(=N)NC1=O 3.26802 1.411650 0.987300 2.4352 74.47 -0.1922 -0.0270 0.1652 1118.8504 0.115824 -450.194308 -450.186395 -450.185451 -450.226590 30.440 -1509.509923 -1517.875245 -1526.172169 -1406.021766 29246 gdb_29247 NC1=CNC(=N)OC1=O 3.28630 1.451150 1.008180 4.2468 71.06 -0.2034 -0.0434 0.1599 1088.2665 0.102525 -470.063311 -470.055398 -470.054454 -470.095893 29.615 -1439.579065 -1447.055834 -1454.759762 -1343.016725 29247 gdb_29248 NC1=CNC(=O)NC1=N 3.26393 1.410080 0.985950 2.4747 73.97 -0.1946 -0.0182 0.1763 1115.2549 0.116089 -450.200187 -450.192412 -450.191468 -450.232251 30.248 -1513.199048 -1521.650967 -1529.947891 -1409.574094 29248 gdb_29249 c1c(c(=O)[nH]c(=O)[nH]1)N 3.28820 1.415200 0.990630 4.0603 68.59 -0.2063 -0.0321 0.1741 1094.7048 0.104031 -470.104416 -470.096826 -470.095882 -470.136367 29.078 -1465.372822 -1473.052277 -1480.756205 -1368.414524 29249 gdb_29250 NC1=CNC(=O)OC1=N 3.28523 1.447440 1.006080 4.2918 70.48 -0.2050 -0.0329 0.1721 1085.4794 0.102923 -470.069108 -470.061397 -470.060453 -470.101296 29.364 -1443.216734 -1450.820261 -1458.524189 -1346.407156 29250 gdb_29251 NC1=COC(=N)NC1=N 3.27319 1.434550 0.998730 1.8039 74.63 -0.2048 -0.0237 0.1811 1111.0340 0.115230 -450.159802 -450.151987 -450.151043 -450.192080 30.232 -1487.857097 -1496.283915 -1504.580839 -1384.366430 29251 gdb_29252 NC1=COC(=N)NC1=O 3.29514 1.440410 1.003520 3.2276 69.29 -0.2142 -0.0379 0.1764 1090.3944 0.103066 -470.062888 -470.055237 -470.054293 -470.095046 29.165 -1439.313628 -1446.954805 -1454.658733 -1342.485224 29252 gdb_29253 NC1=COC(=N)OC1=O 3.31436 1.475630 1.022620 3.4978 65.53 -0.2264 -0.0560 0.1704 1062.2409 0.089678 -489.926125 -489.918445 -489.917501 -489.958728 28.371 -1365.764553 -1372.498980 -1379.609912 -1275.952955 29253 gdb_29254 NC1=COC(=O)NC1=N 3.29481 1.432250 0.999490 2.7627 69.06 -0.2152 -0.0313 0.1840 1089.7857 0.103310 -470.066177 -470.058622 -470.057678 -470.098171 28.988 -1441.377505 -1449.078923 -1456.782851 -1344.446190 29254 gdb_29255 c1c(c(=O)[nH]c(=O)o1)N 3.31750 1.437580 1.004100 3.3628 63.85 -0.2266 -0.0464 0.1802 1069.4949 0.091101 -489.968981 -489.961565 -489.960621 -490.000904 27.964 -1392.657079 -1399.557168 -1406.668100 -1302.418775 29255 gdb_29256 NC1=COC(=O)OC1=N 3.31365 1.471100 1.020110 3.9530 65.42 -0.2266 -0.0453 0.1813 1060.4422 0.090018 -489.933791 -489.926268 -489.925323 -489.965969 28.168 -1370.575037 -1377.407983 -1384.518287 -1280.496748 29256 gdb_29257 OC1=CNC(=N)OC1=O 3.32247 1.459820 1.014200 2.8054 66.38 -0.2175 -0.0510 0.1664 1062.2911 0.090343 -489.942691 -489.935244 -489.934300 -489.974775 28.141 -1376.159867 -1383.040504 -1390.151436 -1286.022592 29257 gdb_29258 OC1=CNC(=O)NC1=N 3.21553 1.417450 0.983790 3.3142 69.41 -0.2116 -0.0219 0.1898 1097.7323 0.103146 -470.067598 -470.059901 -470.058957 -470.099745 29.393 -1442.269196 -1449.881507 -1457.585435 -1345.433889 29258 gdb_29259 OC1=CNC(=O)OC1=N 3.33568 1.453200 1.012220 2.3813 65.90 -0.2217 -0.0411 0.1806 1059.6061 0.090769 -489.949603 -489.942321 -489.941377 -489.981427 27.748 -1380.497210 -1387.481385 -1394.592317 -1290.196782 29259 gdb_29260 OC1=COC(=N)NC1=N 3.22147 1.442960 0.996570 2.3931 70.32 -0.2249 -0.0276 0.1973 1093.5723 0.102355 -470.027276 -470.019584 -470.018639 -470.059602 29.268 -1416.966778 -1424.582227 -1432.285527 -1320.243795 29260 gdb_29261 OC1=COC(=N)OC1=O 3.26802 1.482700 1.019950 3.7341 61.09 -0.2470 -0.0607 0.1864 1045.1265 0.076898 -509.794969 -509.787456 -509.786512 -509.827554 27.364 -1295.733921 -1301.684589 -1308.202525 -1212.648592 29261 gdb_29262 OC1=COC(=O)NC1=N 3.24227 1.440790 0.997520 1.8868 64.81 -0.2370 -0.0355 0.2015 1072.2749 0.090482 -489.933690 -489.926271 -489.925327 -489.965711 27.972 -1370.511659 -1377.409865 -1384.520797 -1280.334851 29262 gdb_29263 OC1=COC(=O)OC1=N 3.26325 1.479000 1.017730 3.7316 61.23 -0.2491 -0.0503 0.1988 1043.2248 0.077172 -509.801467 -509.794087 -509.793143 -509.833695 27.122 -1299.811475 -1305.845601 -1312.363537 -1216.502125 29263 gdb_29264 Cc1cc([nH]c1)C2CC2 5.26813 0.908320 0.829810 1.6789 89.21 -0.1844 0.0484 0.2328 1451.4911 0.171962 -366.043791 -366.034922 -366.033977 -366.077765 33.576 -1997.204897 -2009.415595 -2020.676871 -1862.531426 29264 gdb_29265 CC1=CNC(=C1)C1CN1 4.27248 0.977970 0.845300 1.1469 84.83 -0.1974 0.0354 0.2329 1394.5789 0.161138 -382.084727 -382.076037 -382.075093 -382.118953 32.305 -1874.288434 -1885.722276 -1896.391184 -1746.150469 29265 gdb_29266 CC1=CNC(=C1)C1CO1 5.51168 0.926100 0.840760 1.0526 81.82 -0.1967 0.0320 0.2287 1387.1504 0.148348 -401.968443 -401.959983 -401.959038 -402.001944 31.420 -1813.590116 -1824.279732 -1834.355017 -1691.734771 29266 gdb_29267 Cc1cc([nH]c1)N2CC2 4.41755 1.019240 0.874540 1.6240 85.12 -0.1779 0.0548 0.2326 1358.7796 0.160241 -382.078073 -382.069388 -382.068444 -382.111877 32.597 -1870.112989 -1881.549968 -1892.218877 -1741.710215 29267 gdb_29268 Cc1c[nH]c(n1)C2CC2 3.86472 1.068570 0.901170 3.0068 84.53 -0.1991 0.0406 0.2397 1338.4114 0.160817 -382.111226 -382.102654 -382.101709 -382.145138 32.090 -1890.916795 -1902.424683 -1913.092963 -1762.581792 29268 gdb_29269 CC1=CNC(=N1)C1CN1 3.89624 1.087150 0.909790 3.3275 80.93 -0.2060 0.0267 0.2327 1300.8438 0.149915 -398.152245 -398.143886 -398.142942 -398.185826 30.927 -1768.052416 -1778.804782 -1788.880694 -1645.887081 29269 gdb_29270 CC1=CNC(=N1)C1CO1 5.40985 0.972040 0.875100 2.1934 77.03 -0.2121 0.0204 0.2326 1328.1829 0.136894 -418.031881 -418.023650 -418.022706 -418.065184 30.188 -1704.793861 -1714.737996 -1724.220912 -1589.191643 29270 gdb_29271 Cc1c[nH]c(n1)N2CC2 4.00855 1.116110 0.941760 1.7045 80.53 -0.2046 0.0401 0.2446 1274.0472 0.149110 -398.146885 -398.138493 -398.137549 -398.181286 31.011 -1764.688967 -1775.420626 -1785.496538 -1643.038190 29271 gdb_29272 Cc1cc(oc1)C2CC2 5.46233 0.932090 0.854180 0.5436 85.34 -0.1994 0.0264 0.2258 1406.9537 0.159790 -385.916572 -385.908094 -385.907150 -385.950113 31.925 -1929.644768 -1941.212269 -1951.881177 -1801.437149 29272 gdb_29273 CC1=COC(=C1)C1CN1 5.59393 0.938320 0.857400 1.9056 81.76 -0.2069 0.0131 0.2199 1374.7358 0.148757 -401.956415 -401.948105 -401.947161 -401.989830 30.850 -1806.042438 -1816.826180 -1826.902092 -1684.133127 29273 gdb_29274 CC1=COC(=C1)C1CO1 5.68265 0.932180 0.849680 2.2031 78.04 -0.2168 0.0057 0.2225 1365.5006 0.135805 -421.835479 -421.827255 -421.826311 -421.868887 30.100 -1742.424948 -1752.374103 -1761.857019 -1627.248809 29274 gdb_29275 Cc1cc(oc1)N2CC2 5.55953 0.974670 0.891470 0.7247 81.68 -0.2052 0.0234 0.2286 1341.1986 0.147843 -401.948973 -401.940656 -401.939711 -401.982546 31.002 -1801.372516 -1812.151866 -1822.227150 -1679.562351 29275 gdb_29276 Cc1coc(n1)C2CC2 5.39680 0.974370 0.887620 1.1740 80.68 -0.2193 0.0128 0.2320 1350.0166 0.148440 -401.982448 -401.974192 -401.973248 -402.015787 30.712 -1822.378380 -1833.196007 -1843.271919 -1700.421378 29276 gdb_29277 CC1=COC(=N1)C1CN1 5.52974 0.981100 0.891130 2.3197 77.20 -0.2253 -0.0011 0.2243 1318.3404 0.137300 -418.020799 -418.012705 -418.011761 -418.054002 29.682 -1697.839806 -1707.869910 -1717.352826 -1582.174837 29277 gdb_29278 CC1=COC(=N1)C1CO1 5.63703 0.974740 0.884180 2.0140 73.42 -0.2345 -0.0086 0.2259 1308.2291 0.124337 -437.899136 -437.891114 -437.890169 -437.932396 28.935 -1633.766117 -1642.952849 -1651.842141 -1524.874480 29278 gdb_29279 Cc1coc(n1)N2CC2 4.46824 1.099370 0.930270 1.4044 76.90 -0.2105 0.0209 0.2313 1266.2035 0.136719 -418.016873 -418.008763 -418.007819 -418.050196 29.725 -1695.376206 -1705.396270 -1714.879186 -1579.786538 29279 gdb_29280 c1c(c[nH]c1C2CC2)N 5.32880 0.914310 0.832990 1.7153 85.46 -0.1670 0.0505 0.2175 1409.7950 0.161004 -382.087100 -382.078334 -382.077390 -382.120709 33.616 -1875.777513 -1887.163664 -1897.832572 -1747.252375 29280 gdb_29281 NC1=CNC(=C1)C1CN1 4.30408 0.986960 0.850720 2.1022 81.42 -0.1770 0.0370 0.2141 1353.1587 0.150152 -398.128186 -398.119606 -398.118662 -398.162193 32.354 -1752.955177 -1763.568864 -1773.644776 -1631.057161 29281 gdb_29282 NC1=CNC(=C1)C1CO1 5.58055 0.932350 0.844070 0.4156 78.33 -0.1761 0.0332 0.2093 1345.6402 0.137455 -418.011900 -418.003605 -418.002661 -418.044935 31.391 -1692.255604 -1702.159578 -1711.642494 -1576.485213 29282 gdb_29283 c1c(c[nH]c1N2CC2)N 4.48131 1.027710 0.878630 0.8556 81.41 -0.1627 0.0574 0.2201 1318.6132 0.149274 -398.121379 -398.112772 -398.111828 -398.154886 32.649 -1748.683723 -1759.280467 -1769.356379 -1626.471953 29283 gdb_29284 c1c(nc([nH]1)C2CC2)N 3.91482 1.080950 0.908680 2.7059 81.27 -0.1750 0.0416 0.2166 1297.0640 0.150048 -398.158443 -398.150065 -398.149121 -398.191825 32.006 -1771.941716 -1782.682160 -1792.758072 -1649.651508 29284 gdb_29285 NC1=CNC(=N1)C1CN1 3.95230 1.099160 0.917190 2.8547 77.79 -0.1833 0.0278 0.2111 1260.1439 0.139147 -414.199524 -414.191366 -414.190422 -414.232610 30.842 -1649.116242 -1659.105558 -1668.588474 -1533.017665 29285 gdb_29286 NC1=CNC(=N1)C1CO1 5.46555 0.981200 0.880000 2.5667 73.77 -0.1844 0.0216 0.2060 1286.1750 0.126131 -434.079079 -434.071058 -434.070114 -434.111879 30.075 -1585.806859 -1594.993591 -1603.883511 -1476.266378 29286 gdb_29287 c1c(coc1C2CC2)N 5.51961 0.939430 0.858170 1.4018 81.69 -0.1837 0.0301 0.2137 1364.7353 0.148975 -401.960296 -401.952018 -401.951074 -401.993429 31.802 -1808.477800 -1819.281623 -1829.357535 -1686.391532 29287 gdb_29288 NC1=COC(=C1)C1CN1 5.65402 0.946170 0.861710 2.2410 78.17 -0.1914 0.0165 0.2079 1332.1753 0.137935 -418.000314 -417.992205 -417.991261 -418.033304 30.748 -1684.985284 -1695.005975 -1704.488892 -1569.186656 29288 gdb_29289 NC1=COC(=C1)C1CO1 5.74297 0.939510 0.853420 2.0701 74.52 -0.1966 0.0083 0.2049 1323.4555 0.124968 -437.879274 -437.871249 -437.870304 -437.912268 29.992 -1621.302533 -1630.487383 -1639.376675 -1512.243979 29289 gdb_29290 c1c(coc1N2CC2)N 4.77330 1.035430 0.889330 1.1370 77.80 -0.1769 0.0393 0.2162 1291.6777 0.137158 -417.992942 -417.984798 -417.983854 -418.026011 30.917 -1680.359288 -1690.358016 -1699.840932 -1564.610233 29290 gdb_29291 c1c(nc(o1)C2CC2)N 5.44610 0.985050 0.893750 1.2953 77.23 -0.1933 0.0158 0.2091 1306.7430 0.137681 -418.029620 -418.021573 -418.020629 -418.062546 30.585 -1703.375063 -1713.434660 -1722.917576 -1587.536274 29291 gdb_29292 NC1=COC(=N1)C1CN1 5.58379 0.992120 0.897470 2.1808 73.84 -0.2010 0.0018 0.2028 1274.9784 0.126546 -434.068194 -434.060316 -434.059372 -434.100964 29.562 -1578.976424 -1588.252889 -1597.142809 -1469.417118 29292 gdb_29293 NC1=COC(=N1)C1CO1 5.69125 0.985060 0.889920 1.5578 70.15 -0.2051 -0.0065 0.1986 1265.4324 0.113566 -453.946418 -453.938612 -453.937668 -453.979264 28.810 -1514.831826 -1523.264920 -1531.561844 -1412.057775 29293 gdb_29294 c1c(nc(o1)N2CC2)N 4.53671 1.113230 0.937120 0.3597 73.42 -0.1884 0.0255 0.2139 1224.8011 0.125969 -434.064036 -434.056120 -434.055176 -434.097011 29.606 -1576.367241 -1585.619862 -1594.509782 -1466.936574 29294 gdb_29295 c1c(c[nH]c1C2CC2)O 5.37562 0.913130 0.832160 1.9983 80.87 -0.1764 0.0453 0.2217 1382.0921 0.148458 -401.965035 -401.956480 -401.955536 -401.998486 32.637 -1811.451566 -1822.081568 -1832.157480 -1689.564845 29295 gdb_29296 OC1=CNC(=C1)C1CN1 5.44853 0.918790 0.833450 1.2246 77.49 -0.1856 0.0301 0.2157 1352.1096 0.137360 -418.004506 -417.996104 -417.995160 -418.038056 31.567 -1687.615802 -1697.452633 -1706.935549 -1572.168579 29296 gdb_29297 OC1=CNC(=C1)C1CO1 5.62921 0.931480 0.843320 1.6626 73.74 -0.1869 0.0284 0.2152 1317.9361 0.124853 -437.889571 -437.881453 -437.880509 -437.922493 30.432 -1627.763994 -1636.890484 -1645.780404 -1518.660259 29297 gdb_29298 c1c(c[nH]c1N2CC2)O 4.52636 1.024840 0.877260 2.2100 76.94 -0.1709 0.0522 0.2232 1293.1600 0.136613 -417.999156 -417.990704 -417.989760 -418.032637 31.742 -1684.258629 -1694.064084 -1703.547000 -1568.768107 29298 gdb_29299 c1c(nc([nH]1)C2CC2)O 3.96113 1.079820 0.909280 2.8393 76.91 -0.1877 0.0346 0.2223 1271.6648 0.137860 -418.039377 -418.031379 -418.030435 -418.072427 30.659 -1709.497668 -1719.588013 -1729.070929 -1593.736691 29299 gdb_29300 OC1=CNC(=N1)C1CN1 4.00441 1.096160 0.916900 2.2866 73.47 -0.1961 0.0204 0.2165 1236.0607 0.126882 -434.079997 -434.072194 -434.071250 -434.112815 29.522 -1586.382913 -1595.706441 -1604.596361 -1476.853727 29300 gdb_29301 OC1=CNC(=N1)C1CO1 5.51477 0.982140 0.880980 1.8739 69.33 -0.1987 0.0149 0.2136 1258.0741 0.113939 -453.959846 -453.952205 -453.951261 -453.992313 28.715 -1523.258017 -1531.794650 -1540.091574 -1420.246140 29301 gdb_29302 c1c(nc([nH]1)N2CC2)O 4.10890 1.127850 0.950110 1.7222 72.93 -0.1919 0.0339 0.2258 1208.5685 0.126084 -434.074571 -434.066739 -434.065794 -434.107972 29.619 -1582.978049 -1592.283380 -1601.172672 -1473.814701 29302 gdb_29303 c1c(coc1N2CC2)O 4.84344 1.031580 0.887010 2.7390 73.47 -0.1849 0.0330 0.2179 1267.0695 0.124416 -437.869307 -437.861254 -437.860310 -437.902454 30.035 -1615.048151 -1624.215430 -1633.105350 -1506.085606 29303 gdb_29304 c1c(nc(o1)C2CC2)O 5.49450 0.985200 0.894250 1.4610 72.94 -0.2079 0.0075 0.2154 1279.4856 0.125405 -437.908997 -437.901288 -437.900343 -437.941660 29.246 -1639.953983 -1649.337125 -1658.226418 -1530.687724 29304 gdb_29305 OC1=COC(=N1)C1CN1 5.63630 0.991930 0.897750 1.0502 69.57 -0.2157 -0.0069 0.2088 1248.1610 0.114250 -453.947187 -453.939639 -453.938695 -453.979720 28.213 -1515.314381 -1523.909372 -1532.206296 -1412.343919 29305 gdb_29306 OC1=COC(=N1)C1CO1 5.74757 0.984830 0.890200 1.6235 65.88 -0.2216 -0.0152 0.2064 1238.5804 0.101268 -473.825201 -473.817729 -473.816785 -473.857792 27.465 -1451.038006 -1458.792135 -1466.496063 -1354.841504 29306 gdb_29307 c1c(nc(o1)N2CC2)O 4.61326 1.109430 0.935200 2.1578 69.26 -0.2009 0.0179 0.2187 1201.2371 0.113633 -453.943202 -453.935593 -453.934648 -453.975948 28.334 -1512.813757 -1521.370470 -1529.666767 -1409.976955 29307 gdb_29308 Cc1c(c[nH]c1C#C)N 3.23706 1.269980 0.918490 1.8561 89.01 -0.1789 0.0073 0.1862 1232.6994 0.135439 -380.880787 -380.871357 -380.870412 -380.914513 35.133 -1746.656869 -1755.849248 -1765.331537 -1631.576111 29308 gdb_29309 Cc1c(c[nH]c1C#N)N 3.23089 1.278610 0.922430 5.0800 82.17 -0.2005 -0.0143 0.1862 1203.5521 0.125544 -396.987301 -396.978354 -396.977409 -397.020781 32.672 -1664.891191 -1673.497477 -1682.386770 -1556.033440 29309 gdb_29310 Cc1c(c[nH]c1C#C)O 3.24775 1.271390 0.918940 0.6368 84.42 -0.1883 0.0017 0.1901 1209.6763 0.122845 -400.758413 -400.749151 -400.748207 -400.792111 34.125 -1682.137021 -1690.546269 -1699.436189 -1573.776257 29310 gdb_29311 Cc1c(c[nH]c1C#N)O 3.24168 1.279840 0.922860 3.2840 77.69 -0.2137 -0.0204 0.1933 1180.7861 0.112946 -416.864262 -416.855481 -416.854537 -416.897726 31.643 -1599.954050 -1607.775949 -1616.072873 -1497.823822 29311 gdb_29312 Cc1c(coc1C#C)N 3.27244 1.284460 0.928880 2.3259 84.68 -0.1947 -0.0108 0.1839 1209.1699 0.123201 -400.747926 -400.738954 -400.738009 -400.781263 33.403 -1675.556334 -1684.147560 -1693.036852 -1566.969039 29312 gdb_29313 Cc1c(coc1C#N)N 3.26687 1.293290 0.932980 5.8802 77.84 -0.2187 -0.0340 0.1847 1180.4827 0.113145 -416.852067 -416.843527 -416.842582 -416.885186 31.092 -1592.301577 -1600.274707 -1608.571003 -1489.954860 29313 gdb_29314 Cc1c[nH]c(c1C)C#C 3.21340 1.254370 0.912370 1.3664 92.11 -0.1935 0.0061 0.1996 1268.6672 0.146454 -364.837026 -364.827536 -364.826591 -364.870975 35.091 -1867.800619 -1877.844528 -1887.919812 -1746.482421 29314 gdb_29315 Cc1c[nH]c(c1N)C#C 3.31586 1.263180 0.921090 1.3388 89.37 -0.1764 0.0129 0.1893 1238.6816 0.135518 -380.883584 -380.874180 -380.873236 -380.917235 35.115 -1748.412011 -1757.620706 -1767.103622 -1633.284190 29315 gdb_29316 Cc1c[nH]c(c1O)C#C 3.35869 1.269930 0.926780 1.8031 85.14 -0.1888 0.0061 0.1949 1217.0969 0.123076 -400.761547 -400.752346 -400.751402 -400.795225 33.970 -1684.103634 -1692.551160 -1701.441080 -1575.730320 29316 gdb_29317 Cc1c[nH]c(c1C)C#N 3.20658 1.262690 0.916210 4.4950 85.11 -0.2230 -0.0157 0.2073 1239.4369 0.136544 -380.943358 -380.934323 -380.933379 -380.977116 32.641 -1785.920734 -1795.360980 -1804.843896 -1670.860057 29317 gdb_29318 Cc1c[nH]c(c1N)C#N 3.31581 1.270220 0.924630 4.5631 82.31 -0.2015 -0.0071 0.1944 1209.8368 0.125702 -396.990734 -396.981847 -396.980903 -397.024107 32.618 -1667.045429 -1675.689366 -1684.579286 -1558.120535 29318 gdb_29319 Cc1c[nH]c(c1O)C#N 3.35643 1.275920 0.929790 3.8734 78.12 -0.2185 -0.0151 0.2033 1189.2282 0.113307 -416.867235 -416.858562 -416.857617 -416.900679 31.351 -1601.819634 -1609.709305 -1618.005601 -1499.676857 29319 gdb_29320 Cc1coc(c1C)C#C 3.25023 1.266540 0.921790 1.5732 87.79 -0.2076 -0.0124 0.1952 1246.0497 0.134067 -384.703855 -384.694724 -384.693780 -384.737511 33.523 -1796.505556 -1805.886188 -1815.369104 -1681.741063 29320 gdb_29321 Cc1coc(c1N)C#C 3.36117 1.273690 0.930050 2.4227 85.22 -0.1897 -0.0042 0.1855 1216.7041 0.123315 -400.751094 -400.742151 -400.741207 -400.784381 33.372 -1677.544283 -1686.153706 -1695.043626 -1568.925612 29321 gdb_29322 Cc1coc(c1C)C#N 3.24433 1.274740 0.925650 5.2348 80.78 -0.2392 -0.0358 0.2034 1217.3981 0.124032 -400.807795 -400.799089 -400.798145 -400.841258 31.191 -1713.124670 -1721.882813 -1730.772733 -1604.616442 29322 gdb_29323 Cc1coc(c1N)C#N 3.36246 1.281030 0.933840 5.7421 78.12 -0.2178 -0.0251 0.1927 1188.1057 0.113375 -416.856281 -416.847815 -416.846871 -416.889320 30.995 -1594.945900 -1602.965465 -1611.262389 -1492.548982 29323 gdb_29324 C#Cc1c(c(c[nH]1)O)N 3.30309 1.283350 0.928800 1.9874 80.71 -0.1886 -0.0037 0.1849 1179.8947 0.112653 -416.804118 -416.795225 -416.794281 -416.837781 33.032 -1562.213148 -1569.964767 -1578.261691 -1460.207795 29324 gdb_29325 c1c(c(c([nH]1)C#N)N)O 3.32188 1.290310 0.932530 2.5599 74.41 -0.2143 -0.0192 0.1950 1150.7775 0.102467 -432.910205 -432.901715 -432.900771 -432.943327 30.981 -1480.179524 -1487.294849 -1494.998777 -1384.212063 29325 gdb_29326 C#Cc1c(c(c[nH]1)N)N 3.33545 1.278350 0.927320 1.4106 85.81 -0.1764 0.0135 0.1900 1203.2267 0.124584 -396.927373 -396.917973 -396.917029 -396.961119 34.900 -1627.285832 -1635.607856 -1644.497776 -1518.594998 29326 gdb_29327 C#Cc1c(c(c[nH]1)N)O 3.37593 1.286180 0.932710 1.7353 81.75 -0.1820 0.0066 0.1887 1181.3107 0.111841 -416.804083 -416.794800 -416.793856 -416.837651 34.191 -1562.191186 -1569.698076 -1577.995000 -1460.126219 29327 gdb_29328 c1c(c(c([nH]1)C#N)N)N 3.33962 1.283740 0.930580 5.1206 78.89 -0.1985 -0.0064 0.1921 1175.2414 0.114818 -413.034512 -413.025685 -413.024741 -413.067854 32.327 -1545.912347 -1553.704754 -1562.001678 -1443.345374 29328 gdb_29329 C#Cc1c(c(co1)N)N 3.37906 1.291370 0.937330 2.3712 81.74 -0.1892 -0.0030 0.1862 1180.1830 0.112693 -416.795226 -416.786516 -416.785572 -416.828197 32.907 -1556.633338 -1564.499791 -1572.796715 -1454.193749 29329 gdb_29330 c1c(c(c(o1)C#N)N)N 3.38295 1.297790 0.940960 6.0588 74.82 -0.2177 -0.0241 0.1936 1152.1992 0.102786 -432.900344 -432.892148 -432.891204 -432.933013 30.457 -1473.991658 -1481.291470 -1488.995398 -1377.739935 29330 gdb_29331 C#Cc1c(c(c[nH]1)O)O 3.39106 1.287460 0.933170 1.7130 77.03 -0.1914 0.0019 0.1933 1158.4736 0.099434 -436.681825 -436.672875 -436.671931 -436.714968 33.121 -1497.744129 -1504.571427 -1512.275355 -1402.150035 29331 gdb_29332 Cc1c(c(c[nH]1)N)C#C 1.99501 1.862600 0.970310 2.4430 86.53 -0.1788 0.0211 0.1999 1182.6690 0.135493 -380.883533 -380.874090 -380.873146 -380.917537 35.124 -1748.380009 -1757.564230 -1767.047146 -1633.473698 29332 gdb_29333 Cc1c(c(co1)N)C#C 2.03799 1.847050 0.975860 1.2120 81.73 -0.1950 0.0006 0.1956 1163.0306 0.123182 -400.752643 -400.743636 -400.742691 -400.786099 33.533 -1678.516294 -1687.085557 -1695.974849 -1570.003673 29333 gdb_29334 Cc1c(c(c[nH]1)O)C#C 2.03442 1.844120 0.973180 2.4342 82.36 -0.1922 0.0135 0.2057 1160.6635 0.123199 -400.762203 -400.753118 -400.752174 -400.795803 33.846 -1684.515280 -1693.035597 -1701.925517 -1576.093020 29334 gdb_29335 Cc1c(c(c[nH]1)N)C#N 1.98516 1.891180 0.975500 5.8289 80.19 -0.1954 0.0016 0.1970 1156.4965 0.125613 -396.992461 -396.983494 -396.982549 -397.026239 32.656 -1668.129138 -1676.722873 -1685.612166 -1559.458384 29335 gdb_29336 Cc1c(c(co1)N)C#N 2.02443 1.876730 0.980830 3.6673 75.70 -0.2127 -0.0206 0.1921 1137.3018 0.113049 -416.859336 -416.850711 -416.849767 -416.892693 31.280 -1596.862940 -1604.782731 -1613.079655 -1494.665570 29336 gdb_29337 Cc1c(c(c[nH]1)O)C#N 2.01061 1.878690 0.977130 5.3014 75.95 -0.2110 -0.0065 0.2044 1135.8645 0.113233 -416.869735 -416.861058 -416.860114 -416.903347 31.387 -1603.388406 -1611.275567 -1619.572491 -1501.351051 29337 gdb_29338 Cc1c[nH]c(c1C#C)C 1.93640 1.866760 0.961810 2.6316 89.54 -0.1948 0.0200 0.2148 1216.8770 0.146421 -364.838656 -364.829092 -364.828148 -364.872919 35.118 -1868.823458 -1878.820932 -1888.896844 -1747.702299 29338 gdb_29339 Cc1c[nH]c(c1C#N)C 1.92948 1.892980 0.967000 6.0673 83.19 -0.2199 -0.0005 0.2194 1190.5971 0.136553 -380.947666 -380.938561 -380.937617 -380.981760 32.624 -1788.624043 -1798.020363 -1807.503279 -1673.774208 29339 gdb_29340 Cc1c[nH]c(c1C#C)N 1.95863 1.886810 0.969050 2.5868 86.04 -0.1791 0.0284 0.2075 1184.7298 0.135677 -380.885084 -380.875748 -380.874803 -380.918737 34.903 -1749.353275 -1758.604640 -1768.086929 -1634.226709 29340 gdb_29341 Cc1c[nH]c(c1C#N)N 1.95490 1.912210 0.974460 5.8424 79.79 -0.2003 0.0101 0.2104 1158.1983 0.125787 -396.994465 -396.985613 -396.984669 -397.027866 32.460 -1669.386666 -1678.052565 -1686.942485 -1560.479341 29341 gdb_29342 Cc1c[nH]c(c1C#C)O 1.98547 1.881680 0.971890 1.4930 81.31 -0.1854 0.0291 0.2145 1162.7843 0.123227 -400.764471 -400.755423 -400.754479 -400.797879 33.859 -1685.938470 -1694.482005 -1703.371925 -1577.395729 29342 gdb_29343 Cc1c[nH]c(c1C#N)O 1.97553 1.908200 0.976500 4.9175 75.04 -0.2101 0.0086 0.2187 1137.2987 0.113427 -416.872722 -416.864185 -416.863241 -416.905878 31.269 -1605.262776 -1613.237788 -1621.534712 -1502.939276 29343 gdb_29344 Cc1coc(c1C#C)C 1.97083 1.852130 0.966260 0.1621 84.77 -0.2105 -0.0001 0.2103 1198.2845 0.133969 -384.707684 -384.698455 -384.697511 -384.741615 33.644 -1798.908288 -1808.227424 -1817.710340 -1684.316360 29344 gdb_29345 Cc1coc(c1C#N)C 1.96235 1.878590 0.971340 3.7736 78.73 -0.2365 -0.0220 0.2145 1172.2705 0.123965 -400.814455 -400.805651 -400.804707 -400.848203 31.291 -1717.303880 -1726.000528 -1734.890448 -1608.974492 29345 gdb_29346 Cc1coc(c1C#C)N 1.99310 1.879150 0.974060 1.3214 81.73 -0.1850 0.0184 0.2034 1165.3856 0.123201 -400.756886 -400.747896 -400.746952 -400.790237 33.602 -1681.178815 -1689.758745 -1698.648665 -1572.600305 29346 gdb_29347 Cc1coc(c1C#N)N 1.98789 1.904190 0.979250 4.1025 75.65 -0.2083 -0.0007 0.2075 1139.0875 0.113182 -416.865028 -416.856487 -416.855543 -416.898143 31.293 -1600.434722 -1608.407223 -1616.704147 -1498.085494 29347 gdb_29348 C#Cc1c(c[nH]c1N)O 2.04489 1.872400 0.979790 2.7357 78.71 -0.1783 0.0217 0.2000 1129.0693 0.112321 -416.808297 -416.799355 -416.798411 -416.841372 33.778 -1564.835509 -1572.556379 -1580.853303 -1462.461180 29348 gdb_29349 c1c(c(c([nH]1)N)C#N)O 2.02495 1.906890 0.984120 5.1974 72.38 -0.1960 0.0041 0.2001 1103.8809 0.102336 -432.916208 -432.907704 -432.906760 -432.949114 31.389 -1483.946461 -1491.053000 -1498.756928 -1387.843458 29349 gdb_29350 C#Cc1c(c[nH]c1N)N 2.01132 1.888540 0.977660 2.7072 82.83 -0.1683 0.0293 0.1976 1150.5166 0.124681 -396.929766 -396.920518 -396.919573 -396.963067 35.000 -1628.787461 -1637.204866 -1646.094159 -1519.817385 29350 gdb_29351 c1c(c(c([nH]1)N)C#N)N 2.00268 1.917860 0.983020 5.6971 76.53 -0.1844 0.0119 0.1963 1124.2285 0.114769 -413.039023 -413.030261 -413.029317 -413.072091 32.586 -1548.743040 -1556.576235 -1564.873159 -1446.004129 29351 gdb_29352 C#Cc1c(c[nH]c1O)N 2.02154 1.897750 0.980020 1.4971 77.98 -0.1738 0.0313 0.2051 1128.9114 0.112202 -416.808986 -416.799989 -416.799045 -416.842093 34.002 -1565.267862 -1572.954220 -1581.251144 -1462.913614 29352 gdb_29353 c1c(c(c([nH]1)O)C#N)N 2.01289 1.923190 0.984610 4.7651 71.76 -0.1918 0.0116 0.2034 1103.6632 0.102355 -432.917188 -432.908718 -432.907773 -432.950027 31.450 -1484.561420 -1491.689294 -1499.392595 -1388.416373 29353 gdb_29354 C#Cc1c(coc1N)N 2.06261 1.872550 0.983510 0.3950 78.38 -0.1769 0.0192 0.1962 1130.3585 0.112389 -416.802082 -416.793284 -416.792340 -416.834984 33.565 -1560.935540 -1568.746772 -1577.043696 -1458.452653 29354 gdb_29355 c1c(c(c(o1)N)C#N)N 2.05343 1.900060 0.988640 3.6589 72.29 -0.1956 0.0005 0.1961 1104.3534 0.102304 -432.910077 -432.901708 -432.900764 -432.942790 31.298 -1480.099203 -1487.290456 -1494.994384 -1383.875091 29355 gdb_29356 C#Cc1c(c[nH]c1O)O 2.04327 1.887970 0.981280 1.6603 73.88 -0.1843 0.0234 0.2077 1108.1871 0.099787 -436.687048 -436.678339 -436.677395 -436.719932 32.829 -1501.021608 -1508.000136 -1515.704064 -1405.264990 29356 gdb_29357 c1c(c(c([nH]1)O)C#N)O 2.02856 1.915060 0.985090 4.0012 67.66 -0.2046 0.0032 0.2078 1083.8390 0.089888 -452.793911 -452.785686 -452.784741 -452.826599 30.267 -1419.474931 -1425.867993 -1432.978297 -1329.972695 29357 gdb_29358 Cc1c(c[nH]c1C=O)N 3.23423 1.230110 0.897220 3.8064 83.20 -0.1955 -0.0367 0.1588 1246.8829 0.136578 -418.065628 -418.056625 -418.055680 -418.099242 32.956 -1725.970407 -1735.430105 -1744.912394 -1610.563344 29358 gdb_29359 Cc1c(c[nH]c1C=O)O 3.23532 1.232830 0.897670 2.6746 78.60 -0.2085 -0.0421 0.1664 1223.4709 0.123806 -437.942994 -437.934034 -437.933089 -437.977177 32.012 -1661.287407 -1669.885535 -1678.774828 -1552.974961 29359 gdb_29360 Cc1c(coc1C=O)N 3.26708 1.237620 0.903720 5.4696 78.58 -0.2143 -0.0493 0.1650 1227.6901 0.123876 -437.926284 -437.917537 -437.916593 -437.959676 31.739 -1650.801731 -1659.533519 -1668.423439 -1541.992926 29360 gdb_29361 Cc1c[nH]c(c1C)C=O 3.20553 1.217460 0.892070 3.0561 85.90 -0.2200 -0.0384 0.1816 1282.8876 0.147414 -402.021737 -402.012536 -402.011592 -402.055949 33.033 -1847.032581 -1857.257213 -1867.333125 -1725.623395 29361 gdb_29362 Cc1c[nH]c(c1N)C=O 3.33447 1.217380 0.897550 3.7905 83.45 -0.1997 -0.0291 0.1706 1254.6841 0.136705 -418.069430 -418.060513 -418.059569 -418.102813 32.963 -1728.356196 -1737.869860 -1747.352776 -1612.804179 29362 gdb_29363 Cc1c[nH]c(c1O)C=O 3.37356 1.219630 0.900810 4.6392 78.77 -0.2134 -0.0323 0.1811 1235.4188 0.124172 -437.945708 -437.936906 -437.935961 -437.979274 31.825 -1662.990466 -1671.687741 -1680.577034 -1554.290847 29363 gdb_29364 Cc1coc(c1C)C=O 3.23624 1.223370 0.897630 4.8339 81.32 -0.2364 -0.0509 0.1855 1264.7039 0.134628 -421.882161 -421.873167 -421.872222 -421.916133 31.917 -1771.718323 -1781.184297 -1790.666585 -1656.896099 29364 gdb_29365 Cc1coc(c1N)C=O 3.37331 1.222160 0.902840 5.8502 79.06 -0.2168 -0.0400 0.1768 1236.8803 0.124016 -437.931132 -437.922474 -437.921530 -437.964343 31.705 -1653.843895 -1662.631531 -1671.521451 -1544.921510 29365 gdb_29366 c1c(c(c([nH]1)C=O)N)O 3.38047 1.226860 0.903340 3.1253 75.40 -0.2044 -0.0332 0.1712 1196.7318 0.113000 -453.989297 -453.980613 -453.979669 -454.022573 31.796 -1541.738785 -1549.620925 -1557.917849 -1439.234562 29366 gdb_29367 c1c(c(c([nH]1)C=O)N)N 3.38134 1.224500 0.902820 4.1474 79.87 -0.1961 -0.0283 0.1678 1220.1554 0.125991 -434.113388 -434.104666 -434.103722 -434.146538 32.488 -1607.336066 -1616.082914 -1624.972834 -1498.015213 29367 gdb_29368 c1c(c(c([nH]1)C=O)O)N 3.45206 1.223180 0.907540 5.3223 74.68 -0.2126 -0.0320 0.1806 1200.1669 0.114083 -453.991271 -453.983005 -453.982061 -454.024049 30.705 -1542.977488 -1551.121927 -1559.418851 -1440.160765 29368 gdb_29369 c1c(c(c(o1)C=O)N)N 3.41551 1.233100 0.909040 5.9603 75.74 -0.2162 -0.0393 0.1769 1200.6717 0.113400 -453.975323 -453.966920 -453.965976 -454.008216 31.138 -1532.969974 -1541.028445 -1549.325369 -1430.225415 29369 gdb_29370 c1c(c(c([nH]1)C=O)O)O 3.43527 1.231130 0.907690 4.7276 70.90 -0.2167 -0.0362 0.1805 1175.8802 0.100638 -473.865840 -473.857366 -473.856422 -473.899065 30.640 -1476.539345 -1483.664709 -1491.368637 -1380.740683 29370 gdb_29371 Cc1cc([nH]c1)CC#C 5.45409 0.875070 0.776640 1.1832 85.76 -0.1950 0.0440 0.2390 1467.0356 0.147106 -364.823208 -364.814041 -364.813097 -364.857830 33.837 -1859.129699 -1869.376294 -1879.452206 -1738.233815 29371 gdb_29372 Cc1c[nH]c(n1)CC#C 5.78586 0.908220 0.792640 2.7454 81.04 -0.2103 0.0364 0.2468 1415.7845 0.135615 -380.888513 -380.879547 -380.878603 -380.923530 32.576 -1751.505003 -1760.988547 -1770.471463 -1637.234359 29372 gdb_29373 Cc1cc([nH]c1)CC#N 5.37655 0.872280 0.782990 2.6404 80.81 -0.2105 0.0246 0.2351 1436.5532 0.136826 -380.931043 -380.922225 -380.921281 -380.965583 31.776 -1778.192961 -1787.769376 -1797.252292 -1663.622995 29373 gdb_29374 Cc1c[nH]c(n1)CC#N 5.81822 0.912340 0.796440 1.5046 76.02 -0.2247 0.0179 0.2426 1382.0825 0.125292 -396.995426 -396.986796 -396.985851 -397.031167 30.493 -1669.989702 -1678.794908 -1687.684200 -1562.550748 29374 gdb_29375 Cc1cc(oc1)CC#C 4.74453 0.873160 0.828390 1.1267 81.63 -0.2157 0.0186 0.2343 1431.4425 0.134605 -384.691088 -384.682192 -384.681248 -384.725445 32.502 -1788.494149 -1798.022245 -1807.505162 -1674.169539 29375 gdb_29376 Cc1coc(n1)CC#C 4.90520 0.910270 0.849310 1.1319 77.08 -0.2346 0.0046 0.2392 1378.4164 0.123183 -400.755857 -400.747168 -400.746224 -400.790127 31.307 -1680.533108 -1689.301919 -1698.191839 -1572.531279 29376 gdb_29377 Cc1cc(oc1)CC#N 4.76927 0.873280 0.829500 4.4132 76.72 -0.2310 0.0012 0.2322 1402.1424 0.124416 -400.798864 -400.790362 -400.789417 -400.833018 30.357 -1707.520387 -1716.406542 -1725.295835 -1599.445767 29377 gdb_29378 Cc1coc(n1)CC#N 4.94880 0.910180 0.849640 3.8827 72.28 -0.2497 -0.0134 0.2362 1349.9670 0.112913 -416.862407 -416.854099 -416.853155 -416.896474 29.206 -1598.790021 -1606.908732 -1615.205656 -1497.038181 29378 gdb_29379 C#CCc1cc(c[nH]1)N 5.56348 0.880300 0.777790 1.3218 82.09 -0.1734 0.0455 0.2189 1426.1192 0.136137 -380.866638 -380.857597 -380.856653 -380.900878 33.861 -1737.778244 -1747.214724 -1756.697640 -1623.020026 29379 gdb_29380 C#CCc1[nH]cc(n1)N 5.86504 0.915410 0.796640 2.4680 77.62 -0.1821 0.0376 0.2197 1373.5618 0.124905 -396.935699 -396.926972 -396.926028 -396.969818 32.440 -1632.510472 -1641.254810 -1650.144730 -1524.053699 29380 gdb_29381 c1c(c[nH]c1CC#N)N 5.48503 0.878100 0.784470 2.5121 77.27 -0.1862 0.0261 0.2123 1395.1712 0.125878 -396.974609 -396.965934 -396.964990 -397.008717 31.790 -1656.926847 -1665.703815 -1674.593735 -1548.463171 29381 gdb_29382 c1c(nc([nH]1)CC#N)N 5.88889 0.919320 0.800800 2.0929 72.77 -0.1944 0.0193 0.2137 1340.0163 0.114591 -413.042731 -413.034366 -413.033422 -413.076774 30.371 -1551.069844 -1559.152160 -1567.449084 -1448.942754 29382 gdb_29383 C#CCc1cc(co1)N 3.79930 0.993580 0.792250 1.5202 77.19 -0.1918 0.0258 0.2176 1378.9225 0.123629 -400.735873 -400.727152 -400.726208 -400.769843 32.454 -1667.992968 -1676.741699 -1685.631619 -1559.802886 29383 gdb_29384 C#CCc1nc(co1)N 4.93824 0.919120 0.855490 1.3563 73.70 -0.2032 0.0073 0.2105 1335.7665 0.112411 -416.802999 -416.794518 -416.793574 -416.836929 31.185 -1561.510966 -1569.521118 -1577.818042 -1459.673158 29384 gdb_29385 c1c(coc1CC#N)N 4.77612 0.880330 0.835270 4.1355 73.28 -0.2067 0.0037 0.2104 1359.7689 0.113550 -416.842838 -416.834525 -416.833581 -416.876649 30.264 -1586.510297 -1594.625871 -1602.922795 -1484.597815 29385 gdb_29386 c1c(nc(o1)CC#N)N 4.95610 0.919970 0.857460 3.6514 69.02 -0.2158 -0.0110 0.2049 1306.3436 0.102132 -432.909773 -432.901683 -432.900739 -432.943469 29.096 -1479.908440 -1487.274769 -1494.978697 -1384.301169 29386 gdb_29387 C#CCc1cc(c[nH]1)O 5.67748 0.881600 0.774650 1.5973 77.52 -0.1841 0.0419 0.2260 1398.2074 0.123537 -400.744446 -400.735590 -400.734645 -400.778744 32.882 -1673.372603 -1682.036619 -1690.925912 -1565.388344 29387 gdb_29388 C#CCc1[nH]cc(n1)O 5.91284 0.916770 0.797570 2.4946 73.13 -0.1964 0.0309 0.2272 1344.6925 0.112679 -416.816536 -416.808177 -416.807233 -416.850313 31.104 -1570.005555 -1578.092264 -1586.389188 -1468.071738 29388 gdb_29389 c1c(c[nH]c1CC#N)O 5.60365 0.879270 0.781260 2.9590 72.74 -0.1983 0.0220 0.2203 1367.5148 0.113276 -416.851825 -416.843334 -416.842390 -416.885899 30.798 -1592.149720 -1600.153598 -1608.450522 -1490.402273 29389 gdb_29390 c1c(nc([nH]1)CC#N)O 5.94948 0.920800 0.801310 1.0181 68.31 -0.2101 0.0126 0.2227 1311.4848 0.102342 -432.922957 -432.914946 -432.914002 -432.956809 29.022 -1488.181519 -1495.597420 -1503.301348 -1392.672139 29390 gdb_29391 C#CCc1nc(co1)O 4.96959 0.919940 0.856990 0.6759 69.45 -0.2201 -0.0013 0.2189 1308.3988 0.100108 -436.681864 -436.673708 -436.672764 -436.715579 29.851 -1497.768602 -1505.094142 -1512.798070 -1402.533443 29391 gdb_29392 c1c(nc(o1)CC#N)O 5.00272 0.919540 0.857630 3.4685 64.80 -0.2344 -0.0200 0.2144 1280.4481 0.089794 -452.787928 -452.780149 -452.779205 -452.821440 27.767 -1415.720545 -1422.393476 -1429.504408 -1326.735376 29392 gdb_29393 Cc1cc([nH]c1)CC=O 4.88886 0.874090 0.791610 1.1565 82.97 -0.2028 -0.0271 0.1757 1452.1944 0.147158 -402.003189 -401.993993 -401.993049 -402.038779 32.615 -1835.393544 -1845.621313 -1855.697225 -1714.849065 29393 gdb_29394 Cc1c[nH]c(n1)CC=O 5.21547 0.952420 0.813320 1.4837 76.63 -0.2093 -0.0397 0.1696 1378.3740 0.135802 -418.070777 -418.062056 -418.061111 -418.105488 31.051 -1729.201451 -1738.838107 -1748.320395 -1614.482766 29394 gdb_29395 Cc1cc([nH]c1)NC=O 3.61651 1.055760 0.821350 4.8928 80.96 -0.1864 0.0086 0.1949 1357.6091 0.136340 -418.070506 -418.061461 -418.060517 -418.105166 32.509 -1729.031396 -1738.464739 -1747.947655 -1614.280708 29395 gdb_29396 Cc1c[nH]c(n1)NC=O 5.51334 0.983730 0.839120 0.6822 76.57 -0.2043 -0.0099 0.1943 1325.2140 0.126071 -434.148287 -434.140072 -434.139128 -434.181352 30.080 -1629.235502 -1638.300497 -1647.190417 -1519.861311 29396 gdb_29397 CC1=CNC(OC=N)=C1 4.88157 0.871680 0.755370 2.4257 80.14 -0.1999 0.0113 0.2112 1479.7391 0.136081 -418.040801 -418.031950 -418.031006 -418.075001 32.028 -1710.391241 -1719.946321 -1729.429237 -1595.351899 29397 gdb_29398 CC1=CNC(OC=N)=N1 4.59624 0.943630 0.786710 2.2515 75.85 -0.2108 0.0064 0.2172 1405.8824 0.124836 -434.110446 -434.101793 -434.100849 -434.144670 30.720 -1605.489934 -1614.280080 -1623.170000 -1496.843026 29398 gdb_29399 Cc1cc([nH]c1)OC=O 4.98387 0.859920 0.754710 3.3838 74.70 -0.2110 -0.0068 0.2043 1456.1535 0.123778 -437.943351 -437.934676 -437.933732 -437.977380 31.018 -1661.511428 -1670.288396 -1679.178316 -1553.102345 29399 gdb_29400 Cc1c[nH]c(n1)OC=O 4.61509 0.935540 0.783380 4.1365 70.71 -0.2214 -0.0135 0.2079 1383.6082 0.112407 -454.010946 -454.002437 -454.001493 -454.045209 29.781 -1555.323727 -1563.315682 -1571.612606 -1453.438856 29400 gdb_29401 Cc1cc(oc1)CC=O 4.56406 0.829760 0.764440 2.6985 77.85 -0.2188 -0.0265 0.1924 1493.7823 0.134462 -421.871808 -421.862887 -421.861942 -421.907017 31.373 -1765.221723 -1774.733504 -1784.215792 -1651.175727 29401 gdb_29402 Cc1coc(n1)CC=O 5.09104 0.848100 0.787830 2.5642 73.32 -0.2383 -0.0343 0.2039 1440.0464 0.123037 -437.936179 -437.927456 -437.926511 -437.971454 30.160 -1657.010933 -1665.757781 -1674.647073 -1549.383727 29402 gdb_29403 Cc1cc(oc1)NC=N 3.74924 1.055010 0.827550 1.9988 81.37 -0.1869 0.0103 0.1973 1360.0797 0.136672 -418.043537 -418.034877 -418.033932 -418.077163 31.838 -1712.108106 -1721.783040 -1731.265328 -1596.708573 29403 gdb_29404 Cc1coc(n1)NC=N 5.67180 0.967230 0.830570 1.5385 77.72 -0.2070 -0.0010 0.2060 1352.1289 0.125347 -434.106221 -434.097734 -434.096790 -434.140187 30.399 -1602.838709 -1611.733021 -1620.622941 -1494.029903 29404 gdb_29405 Cc1cc(oc1)NC=O 3.77057 1.058900 0.830980 2.6765 76.55 -0.2019 -0.0050 0.1970 1332.1620 0.124421 -437.944992 -437.936569 -437.935625 -437.978529 30.550 -1662.541170 -1671.476271 -1680.366191 -1553.823353 29405 gdb_29406 Cc1coc(n1)NC=O 5.73475 0.968980 0.833200 2.2342 72.75 -0.2229 -0.0173 0.2056 1324.0888 0.113051 -454.007335 -453.999080 -453.998136 -454.041050 29.195 -1553.057792 -1561.209134 -1569.506058 -1450.829046 29406 gdb_29407 CC1=COC(OC=N)=C1 6.68427 0.837030 0.760830 3.1448 76.38 -0.2148 0.0043 0.2192 1465.9022 0.123560 -437.909948 -437.901345 -437.900401 -437.944204 30.559 -1640.550744 -1649.372894 -1658.262814 -1532.284107 29407 gdb_29408 CC1=COC(OC=N)=N1 6.82434 0.873840 0.782450 4.0984 72.34 -0.2329 -0.0115 0.2214 1410.4474 0.112203 -453.974223 -453.965850 -453.964906 -454.008251 29.323 -1532.279714 -1540.357010 -1548.653934 -1430.247378 29408 gdb_29409 Cc1cc(oc1)OC=O 6.31984 0.833760 0.765750 3.9929 70.48 -0.2286 -0.0124 0.2162 1437.2127 0.111253 -457.811716 -457.803272 -457.802328 -457.846129 29.510 -1591.180219 -1599.213589 -1607.510513 -1489.749664 29409 gdb_29410 Cc1coc(n1)OC=O 6.67694 0.869070 0.784370 4.2205 66.79 -0.2458 -0.0282 0.2176 1383.6827 0.099818 -473.874776 -473.866583 -473.865639 -473.908531 28.357 -1482.146765 -1489.448460 -1497.152388 -1386.680683 29410 gdb_29411 c1c(c[nH]c1CC=O)N 4.98261 0.870240 0.789020 1.7152 79.99 -0.1811 -0.0243 0.1568 1418.7428 0.136237 -418.046644 -418.037614 -418.036670 -418.081608 32.639 -1714.057776 -1723.500532 -1732.983448 -1599.497851 29411 gdb_29412 c1c(nc([nH]1)CC=O)N 5.02500 0.898690 0.812560 2.2321 75.65 -0.1899 -0.0311 0.1588 1370.4836 0.124999 -434.114069 -434.105346 -434.104402 -434.149009 31.238 -1607.763399 -1616.509620 -1625.399540 -1499.565787 29412 gdb_29413 c1c(c[nH]c1NC=O)N 3.66580 1.064470 0.827230 4.5138 77.74 -0.1714 0.0092 0.1806 1317.0895 0.125443 -434.114290 -434.105412 -434.104468 -434.148254 32.480 -1607.902079 -1616.551035 -1625.440955 -1499.092018 29413 gdb_29414 c1c(nc([nH]1)NC=O)N 5.58144 0.992380 0.843460 1.4310 73.51 -0.1803 -0.0081 0.1723 1283.2659 0.115275 -450.195078 -450.187051 -450.186107 -450.227686 30.013 -1509.993104 -1518.286891 -1526.583815 -1406.709516 29414 gdb_29415 NC1=CNC(OC=N)=C1 4.94622 0.877860 0.759380 2.3547 76.54 -0.1810 0.0126 0.1936 1438.0000 0.125065 -434.084332 -434.075566 -434.074621 -434.118211 32.102 -1589.103164 -1597.822402 -1606.711694 -1480.239765 29415 gdb_29416 NC1=CNC(OC=N)=N1 4.65821 0.953740 0.792610 2.5699 72.68 -0.1858 0.0075 0.1933 1363.3516 0.114000 -450.157181 -450.148688 -450.147744 -450.190922 30.711 -1486.212396 -1494.213763 -1502.510687 -1383.639775 29416 gdb_29417 c1c(c[nH]c1OC=O)N 5.05244 0.865780 0.758490 3.8113 71.14 -0.1888 -0.0053 0.1835 1414.5551 0.112729 -453.986936 -453.978339 -453.977394 -454.020686 31.112 -1540.257236 -1548.193970 -1556.490266 -1438.050453 29417 gdb_29418 c1c(nc([nH]1)OC=O)N 4.67646 0.945790 0.790040 4.2403 67.65 -0.1940 -0.0119 0.1821 1340.3831 0.101597 -470.057893 -470.049576 -470.048631 -470.091525 29.755 -1436.179221 -1443.402477 -1451.105777 -1340.275765 29418 gdb_29419 c1c(coc1CC=O)N 4.55172 0.839730 0.768990 3.7181 74.45 -0.1992 -0.0246 0.1746 1449.3881 0.123597 -437.915652 -437.906918 -437.905973 -437.950549 31.286 -1644.130056 -1652.870001 -1661.759294 -1536.265651 29419 gdb_29420 c1c(nc(o1)CC=O)N 5.11843 0.857270 0.793700 3.5386 70.31 -0.2088 -0.0323 0.1764 1395.4282 0.112276 -453.983460 -453.974961 -453.974017 -454.018297 30.042 -1538.076015 -1546.074244 -1554.371168 -1436.551334 29420 gdb_29421 c1c(coc1NC=N)N 3.78443 1.067260 0.833370 1.8060 77.98 -0.1754 0.0119 0.1872 1318.5510 0.125849 -434.087813 -434.079349 -434.078405 -434.120995 31.758 -1591.287523 -1600.196268 -1609.086188 -1481.986750 29421 gdb_29422 c1c(nc(o1)NC=N)N 5.74045 0.976150 0.835130 1.9899 74.34 -0.1879 0.0007 0.1886 1309.6331 0.114575 -450.153274 -450.144990 -450.144046 -450.186758 30.307 -1483.760718 -1491.893235 -1500.190159 -1381.026827 29422 gdb_29423 c1c(coc1NC=O)N 3.80837 1.071320 0.836990 2.6678 73.28 -0.1876 -0.0035 0.1841 1290.5985 0.113586 -453.989370 -453.981150 -453.980206 -454.022440 30.484 -1541.784593 -1549.957898 -1558.254822 -1439.151103 29423 gdb_29424 c1c(nc(o1)NC=O)N 5.80667 0.977700 0.837610 3.0371 69.49 -0.1996 -0.0155 0.1841 1281.8496 0.102268 -470.054475 -470.046425 -470.045481 -470.087735 29.110 -1434.034395 -1441.425196 -1449.129124 -1337.897506 29424 gdb_29425 NC1=COC(OC=N)=C1 6.79848 0.843400 0.763350 3.1583 72.94 -0.1975 0.0059 0.2034 1423.0333 0.112759 -453.954261 -453.945866 -453.944922 -453.988004 30.484 -1519.753379 -1527.816870 -1536.113794 -1417.542203 29425 gdb_29426 NC1=COC(OC=N)=N1 6.89900 0.883010 0.787490 3.7828 68.87 -0.2064 -0.0092 0.1972 1365.8194 0.101424 -470.022024 -470.013855 -470.012911 -470.055565 29.266 -1413.671100 -1420.987228 -1428.691156 -1317.710542 29426 gdb_29427 c1c(coc1OC=O)N 6.49482 0.839840 0.767540 4.4944 67.22 -0.2071 -0.0110 0.1961 1394.8404 0.100402 -473.856041 -473.847798 -473.846854 -473.889876 29.463 -1470.390384 -1477.660703 -1485.364631 -1374.974503 29427 gdb_29428 c1c(nc(o1)OC=O)N 6.75951 0.878050 0.789090 4.4075 63.50 -0.2155 -0.0262 0.1893 1339.5321 0.089037 -489.922588 -489.914609 -489.913665 -489.955853 28.304 -1363.545054 -1370.091855 -1377.202787 -1274.148867 29428 gdb_29429 c1c(c[nH]c1CC=O)O 5.02340 0.872270 0.789250 1.9591 75.25 -0.1925 -0.0284 0.1641 1388.8528 0.123679 -437.924100 -437.915268 -437.914324 -437.959069 31.629 -1649.431252 -1658.109701 -1666.999621 -1541.612028 29429 gdb_29430 c1c(nc([nH]1)CC=O)O 5.31902 0.961400 0.818210 2.4922 68.85 -0.1953 -0.0425 0.1528 1307.2135 0.112876 -453.998625 -453.990521 -453.989576 -454.032196 29.576 -1547.592189 -1555.838284 -1564.134581 -1445.273081 29430 gdb_29431 c1c(nc([nH]1)NC=N)O 5.55272 0.994190 0.843210 3.5886 73.52 -0.1802 0.0019 0.1822 1279.7089 0.115320 -450.175760 -450.167898 -450.166953 -450.208117 29.893 -1497.870886 -1506.268211 -1514.564508 -1394.429792 29431 gdb_29432 c1c(c[nH]c1NC=O)O 3.70213 1.065160 0.827170 4.1720 73.21 -0.1802 0.0046 0.1849 1290.2907 0.112799 -453.992387 -453.983639 -453.982695 -454.026438 31.560 -1543.677788 -1551.519768 -1559.816692 -1441.659884 29432 gdb_29433 c1c(nc([nH]1)NC=O)O 5.62501 0.993490 0.844360 2.2176 68.82 -0.1930 -0.0139 0.1791 1254.9407 0.102984 -470.075283 -470.067602 -470.066658 -470.107586 28.734 -1447.091602 -1454.713954 -1462.417882 -1350.354187 29433 gdb_29434 OC1=CNC(OC=N)=C1 5.02915 0.873770 0.757840 1.8411 72.09 -0.1912 0.0079 0.1992 1412.5935 0.112388 -453.961520 -453.952895 -453.951951 -453.995397 31.168 -1524.308467 -1532.227631 -1540.524555 -1422.181378 29434 gdb_29435 OC1=CNC(OC=N)=N1 4.73277 0.950980 0.791870 0.6766 68.30 -0.1991 0.0013 0.2003 1338.5551 0.101668 -470.037141 -470.028958 -470.028014 -470.070844 29.421 -1423.157154 -1430.464496 -1438.168424 -1327.298252 29435 gdb_29436 c1c(c[nH]c1OC=O)O 5.14328 0.861450 0.756890 2.0952 66.75 -0.2005 -0.0101 0.1904 1389.1839 0.100084 -473.863960 -473.855520 -473.854576 -473.897684 30.143 -1475.359628 -1482.506328 -1490.210256 -1379.874093 29436 gdb_29437 c1c(nc([nH]1)OC=O)O 4.75369 0.942710 0.789080 2.5809 63.29 -0.2086 -0.0185 0.1901 1315.8484 0.089280 -489.937542 -489.929546 -489.928602 -489.971029 28.447 -1372.928824 -1379.464957 -1386.575889 -1283.671943 29437 gdb_29438 c1c(nc(o1)CC=O)O 5.14375 0.856190 0.793230 1.9293 65.96 -0.2256 -0.0384 0.1872 1369.2495 0.099948 -473.862110 -473.853926 -473.852982 -473.896789 28.709 -1474.198736 -1481.506078 -1489.210006 -1379.312473 29438 gdb_29439 c1c(coc1NC=N)O 3.82392 1.066250 0.833770 2.5504 73.57 -0.1840 0.0060 0.1899 1292.1118 0.113255 -453.964685 -453.956412 -453.955467 -453.997727 30.734 -1526.294533 -1534.434580 -1542.730877 -1423.643473 29439 gdb_29440 c1c(nc(o1)NC=N)O 5.78423 0.977240 0.836000 3.1995 69.84 -0.2000 -0.0061 0.1939 1281.3749 0.102225 -470.032233 -470.024259 -470.023315 -470.065481 29.027 -1420.077340 -1427.515832 -1435.219760 -1323.932921 29440 gdb_29441 c1c(nc(o1)NC=O)O 5.85219 0.978840 0.838580 3.2400 65.06 -0.2134 -0.0227 0.1908 1253.6830 0.089909 -489.932981 -489.925240 -489.924296 -489.966006 27.820 -1370.066755 -1376.762904 -1383.873836 -1280.519966 29441 gdb_29442 OC1=COC(OC=N)=N1 6.99571 0.881660 0.786080 2.6487 64.58 -0.2216 -0.0165 0.2051 1339.8885 0.089117 -489.900646 -489.892791 -489.891847 -489.934017 27.903 -1349.776252 -1356.400864 -1363.511796 -1260.446580 29442 gdb_29443 c1c(nc(o1)OC=O)O 6.86541 0.876430 0.787770 2.6504 59.26 -0.2326 -0.0336 0.1990 1313.6121 0.076722 -509.800793 -509.793135 -509.792191 -509.833817 26.937 -1299.388534 -1305.248213 -1311.766149 -1216.578681 29443 gdb_29444 CC1=CCc2c1cc[nH]2 3.10040 1.592690 1.066030 1.8602 85.56 -0.1781 0.0181 0.1961 1113.4333 0.150049 -364.862927 -364.855307 -364.854363 -364.894653 30.329 -1884.053729 -1895.271080 -1905.346992 -1761.340579 29444 gdb_29445 CC1=CCc2c1cco2 3.16607 1.590410 1.072660 0.6117 80.77 -0.1943 0.0020 0.1963 1093.4640 0.137462 -384.728706 -384.721351 -384.720407 -384.760301 28.928 -1812.099782 -1822.594870 -1832.077786 -1696.041993 29445 gdb_29446 CC1=CCc2c1nc[nH]2 3.09707 1.654460 1.092920 3.4279 81.13 -0.1892 0.0096 0.1987 1076.6522 0.138700 -380.920427 -380.912995 -380.912051 -380.952116 28.973 -1771.531326 -1781.977468 -1791.460384 -1655.172332 29446 gdb_29447 CC1=CCc2c1nco2 3.15956 1.648210 1.097850 1.6454 76.48 -0.2064 -0.0083 0.1981 1058.3984 0.126043 -400.786499 -400.779290 -400.778346 -400.818082 27.714 -1699.761239 -1709.458763 -1718.348683 -1590.073293 29447 gdb_29448 Cc1c[nH]c2c1C=CC2 3.15069 1.570500 1.061830 1.9707 86.02 -0.1787 0.0125 0.1912 1121.0456 0.149881 -364.860223 -364.852472 -364.851528 -364.892205 30.486 -1882.356945 -1893.492092 -1903.568004 -1759.804437 29448 gdb_29449 Cc1c[nH]c2c1cc[nH]2 3.27238 1.601020 1.082240 3.1268 81.46 -0.1744 0.0510 0.2254 1082.3535 0.137925 -380.919684 -380.911277 -380.910333 -380.952982 31.189 -1771.065086 -1780.899407 -1790.382323 -1655.715754 29449 gdb_29450 Cc1c[nH]c2c1cco2 3.35387 1.600420 1.090740 1.2290 76.89 -0.1894 0.0325 0.2219 1061.3942 0.126306 -400.789284 -400.781758 -400.780814 -400.821051 29.064 -1701.508851 -1711.007455 -1719.897375 -1591.936367 29450 gdb_29451 Cc1c[nH]c2c1nc[nH]2 3.26813 1.661500 1.109040 4.8282 77.29 -0.1848 0.0364 0.2212 1046.0348 0.126821 -396.975805 -396.967786 -396.966842 -397.008527 29.636 -1657.677348 -1666.865962 -1675.755882 -1548.343945 29451 gdb_29452 Cc1c[nH]c2c1nco2 3.34582 1.657300 1.115950 3.0097 72.79 -0.2011 0.0135 0.2146 1026.6955 0.114874 -416.845272 -416.837902 -416.836958 -416.877040 27.820 -1588.037654 -1596.744969 -1605.041893 -1484.843171 29452 gdb_29453 Cc1coc2c1C=CC2 3.20885 1.575360 1.070620 0.5216 80.95 -0.1947 -0.0028 0.1920 1100.8539 0.137449 -384.726722 -384.719295 -384.718351 -384.758461 29.011 -1810.854805 -1821.304712 -1830.787628 -1694.887376 29453 gdb_29454 Cc1coc2c1cc[nH]2 3.34169 1.608260 1.093080 1.1042 76.72 -0.1888 0.0353 0.2242 1061.2118 0.126521 -400.790012 -400.782586 -400.781642 -400.821620 28.954 -1701.965678 -1711.527032 -1720.416952 -1592.293420 29454 gdb_29455 Cc1coc2c1cco2 3.42700 1.610030 1.102890 1.6354 72.15 -0.2054 0.0194 0.2248 1039.9727 0.114303 -420.656772 -420.649755 -420.648811 -420.688138 27.192 -1630.627317 -1639.556770 -1647.853694 -1527.540766 29455 gdb_29456 Cc1coc2c1nc[nH]2 3.33440 1.666590 1.118870 2.4673 72.58 -0.2006 0.0218 0.2224 1025.9906 0.115225 -416.843910 -416.836743 -416.835799 -416.875407 27.488 -1587.182987 -1596.017686 -1604.314610 -1483.818449 29456 gdb_29457 Cc1coc2c1nco2 3.41589 1.664840 1.127110 0.8893 68.11 -0.2185 -0.0001 0.2184 1006.3689 0.102819 -436.710466 -436.703615 -436.702671 -436.741792 25.973 -1515.716614 -1523.861053 -1531.564981 -1418.982337 29457 gdb_29458 c1c(c2c([nH]1)CC=C2)N 3.19662 1.588320 1.069760 2.0460 82.67 -0.1734 0.0145 0.1879 1086.5166 0.138923 -380.903383 -380.895719 -380.894775 -380.935068 30.502 -1760.836062 -1771.136622 -1780.619538 -1644.474558 29458 gdb_29459 c1c[nH]c2c1c(c[nH]2)N 3.30531 1.623730 1.091350 2.4114 77.92 -0.1629 0.0547 0.2177 1047.4195 0.127685 -396.962124 -396.954380 -396.953436 -396.993747 30.623 -1649.092397 -1658.453576 -1667.343496 -1539.069361 29459 gdb_29460 c1coc2c1c(c[nH]2)N 3.39647 1.621650 1.099470 1.6575 73.30 -0.1759 0.0364 0.2122 1026.5640 0.115038 -416.832543 -416.824828 -416.823884 -416.864960 29.182 -1580.050092 -1588.540916 -1596.837840 -1477.262863 29460 gdb_29461 c1c(c2c([nH]1)[nH]cn2)N 3.29104 1.693710 1.120660 3.9219 73.82 -0.1701 0.0387 0.2087 1009.5758 0.116493 -413.018895 -413.011462 -413.010518 -413.050299 29.154 -1536.112539 -1544.779693 -1553.076617 -1432.329453 29461 gdb_29462 c1c(c2c([nH]1)ocn2)N 3.38035 1.685830 1.126410 2.8052 69.30 -0.1823 0.0161 0.1984 990.8548 0.103585 -432.888974 -432.881416 -432.880472 -432.921458 28.001 -1466.856881 -1474.557044 -1482.260972 -1370.489069 29462 gdb_29463 c1c(c2c(o1)CC=C2)N 3.24786 1.598020 1.079790 1.4296 77.55 -0.1881 -0.0014 0.1867 1065.2829 0.126613 -400.770384 -400.763131 -400.762187 -400.801760 28.896 -1689.648931 -1699.318845 -1708.208765 -1579.831091 29463 gdb_29464 c1c[nH]c2c1c(co2)N 3.37513 1.634530 1.102890 1.2390 73.09 -0.1793 0.0435 0.2228 1025.4377 0.115704 -416.833871 -416.826617 -416.825673 -416.865133 28.848 -1580.883424 -1589.663530 -1597.960454 -1477.371422 29464 gdb_29465 c1coc2c1c(co2)N 3.46157 1.636850 1.113040 2.4350 68.65 -0.1948 0.0240 0.2188 1004.0163 0.103466 -436.700736 -436.693887 -436.692943 -436.731757 27.100 -1509.610951 -1517.756646 -1525.460574 -1412.685284 29465 gdb_29466 c1c(c2c(o1)[nH]cn2)N 3.35960 1.701190 1.130750 2.0875 69.03 -0.1869 0.0275 0.2144 989.0926 0.104421 -432.888327 -432.881349 -432.880405 -432.919410 27.438 -1466.450882 -1474.515001 -1482.218929 -1369.203930 29466 gdb_29467 c1c(c2c(o1)ocn2)N 3.44365 1.698760 1.139000 1.6119 64.69 -0.2023 0.0027 0.2049 969.5453 0.091941 -452.754935 -452.748250 -452.747306 -452.785877 25.976 -1395.017140 -1402.376566 -1409.487498 -1304.419274 29467 gdb_29468 c1coc2c1C(=NC2)N 3.40515 1.602920 1.098280 2.4457 73.14 -0.2135 0.0018 0.2153 1028.5382 0.115996 -416.842222 -416.835397 -416.834452 -416.873216 27.219 -1586.123751 -1595.173059 -1603.469355 -1482.443577 29468 gdb_29469 c1[nH]c2c(n1)C(=NC2)N 3.33063 1.668810 1.120210 3.0935 73.39 -0.2074 0.0127 0.2201 1011.2532 0.117287 -413.035093 -413.028216 -413.027272 -413.066095 27.297 -1546.276930 -1555.292979 -1563.589903 -1442.241585 29469 gdb_29470 c1nc2c(o1)CN=C2N 3.39667 1.664070 1.125400 1.1247 69.09 -0.2227 -0.0099 0.2128 993.0720 0.104479 -432.899369 -432.892682 -432.891738 -432.930291 26.150 -1473.379837 -1481.626560 -1489.330488 -1376.031856 29470 gdb_29471 c1c(c2c([nH]1)CC=C2)O 3.23128 1.584010 1.069970 1.8739 78.04 -0.1807 0.0083 0.1890 1064.3719 0.126344 -400.780833 -400.773335 -400.772390 -400.812442 29.539 -1696.205773 -1705.721947 -1714.611239 -1586.534142 29471 gdb_29472 c1c[nH]c2c1c(c[nH]2)O 3.34359 1.618920 1.091320 3.1540 73.32 -0.1710 0.0503 0.2213 1025.4755 0.114857 -416.839712 -416.831938 -416.830994 -416.871567 29.905 -1584.548704 -1593.002505 -1601.299429 -1481.408814 29472 gdb_29473 c1coc2c1c(c[nH]2)O 3.43517 1.616920 1.099420 0.8777 68.80 -0.1854 0.0303 0.2157 1004.5277 0.102427 -436.709475 -436.701932 -436.700988 -436.741472 28.312 -1515.094753 -1522.804956 -1530.508884 -1418.781534 29473 gdb_29474 c1c(c2c([nH]1)[nH]cn2)O 3.33130 1.688480 1.121080 4.5773 69.24 -0.1810 0.0328 0.2138 988.0335 0.103961 -432.896772 -432.889494 -432.888550 -432.928097 28.169 -1471.750196 -1479.626061 -1487.329989 -1374.655101 29474 gdb_29475 c1c(c2c([nH]1)ocn2)O 3.41995 1.680570 1.126840 2.3385 64.83 -0.1951 0.0091 0.2042 969.2465 0.091318 -452.765963 -452.758815 -452.757870 -452.797468 26.839 -1401.937310 -1409.006199 -1416.116503 -1311.692730 29475 gdb_29476 CC1=CCc2c1[nH]cc2 3.03865 1.631390 1.075580 1.7112 87.09 -0.1741 0.0089 0.1830 1106.5435 0.149974 -364.864434 -364.856792 -364.855848 -364.896170 30.391 -1884.999385 -1896.202931 -1906.278843 -1762.292511 29476 gdb_29477 CC1=CCc2c1[nH]cn2 3.14033 1.631570 1.088140 3.4293 82.20 -0.1883 -0.0011 0.1871 1079.6311 0.138594 -380.921011 -380.913604 -380.912660 -380.952619 29.035 -1771.897791 -1782.359621 -1791.842537 -1655.487969 29477 gdb_29478 CC1=CCc2c1occ2 3.03810 1.671910 1.092950 0.6683 82.73 -0.1890 -0.0068 0.1821 1079.6907 0.137465 -384.731428 -384.724041 -384.723097 -384.763087 28.937 -1813.807862 -1824.282870 -1833.765786 -1697.790233 29478 gdb_29479 CC1=CCc2c1ocn2 3.13798 1.667780 1.103830 1.8801 77.99 -0.2044 -0.0187 0.1857 1054.4952 0.125984 -400.788274 -400.781073 -400.780128 -400.819831 27.739 -1700.875067 -1710.577611 -1719.466904 -1591.170806 29479 gdb_29480 Cc1c[nH]c2c1CC=C2 3.14554 1.578300 1.064760 1.3147 87.37 -0.1740 0.0046 0.1786 1115.5860 0.149806 -364.862318 -364.854574 -364.853630 -364.894264 30.523 -1883.671576 -1894.811116 -1904.887028 -1761.096478 29480 gdb_29481 Cc1c[nH]c2c1[nH]cc2 3.20400 1.637590 1.091030 0.1477 82.59 -0.1687 0.0393 0.2080 1075.8164 0.138803 -380.924769 -380.916886 -380.915941 -380.956733 30.638 -1774.255970 -1784.419105 -1793.901394 -1658.069541 29481 gdb_29482 Cc1c[nH]c2c1[nH]cn2 3.32608 1.640120 1.105990 2.0206 78.02 -0.1833 0.0254 0.2087 1047.7810 0.127793 -396.984431 -396.976940 -396.975996 -397.016102 28.947 -1663.090240 -1672.610179 -1681.500099 -1553.097325 29482 gdb_29483 Cc1c[nH]c2c1occ2 3.20131 1.677160 1.108120 2.1814 78.38 -0.1831 0.0201 0.2032 1049.3575 0.126638 -400.792110 -400.784650 -400.783706 -400.823874 28.825 -1703.282192 -1712.822211 -1721.712131 -1593.707825 29483 gdb_29484 Cc1c[nH]c2c1ocn2 3.32218 1.675740 1.121620 1.7245 73.93 -0.1983 0.0030 0.2013 1022.8865 0.115375 -416.851356 -416.844155 -416.843211 -416.882949 27.417 -1591.855419 -1600.668782 -1608.965706 -1488.551122 29484 gdb_29485 Cc1coc2c1CC=C2 3.21096 1.579920 1.072910 1.2264 82.63 -0.1892 -0.0110 0.1782 1096.2705 0.137427 -384.729484 -384.722074 -384.721130 -384.761193 29.000 -1812.587984 -1823.048559 -1832.531475 -1696.601731 29485 gdb_29486 Cc1coc2c1[nH]cc2 3.26420 1.642210 1.100010 2.6288 78.11 -0.1835 0.0215 0.2050 1055.9222 0.126813 -400.792491 -400.785139 -400.784194 -400.824046 28.717 -1703.521273 -1713.129063 -1722.018355 -1593.815757 29486 gdb_29487 Cc1coc2c1[nH]cn2 3.39172 1.648160 1.116860 4.4162 73.53 -0.1990 0.0077 0.2067 1027.2522 0.115645 -416.850633 -416.843586 -416.842641 -416.881999 27.148 -1591.401730 -1600.311730 -1608.608026 -1487.954988 29487 gdb_29488 Cc1coc2c1occ2 3.26081 1.680120 1.116470 0.4066 74.02 -0.1989 0.0023 0.2011 1030.1776 0.114445 -420.657698 -420.650686 -420.649742 -420.689120 27.061 -1631.208390 -1640.140981 -1648.437905 -1528.156980 29488 gdb_29489 Cc1coc2c1ocn2 3.38845 1.681740 1.131810 2.4922 69.57 -0.2154 -0.0148 0.2007 1003.1027 0.103088 -436.715309 -436.708512 -436.707567 -436.746604 25.736 -1518.755640 -1526.933965 -1534.637265 -1422.001910 29489 gdb_29490 c1c(c2c([nH]1)C=CC2)N 3.18998 1.597590 1.073140 1.5821 84.38 -0.1643 0.0055 0.1698 1080.9745 0.138901 -380.905757 -380.898105 -380.897161 -380.937401 30.505 -1762.325769 -1772.633859 -1782.116775 -1645.938537 29490 gdb_29491 c1c[nH]c2c1[nH]cc2N 3.24726 1.653210 1.098730 1.0461 78.88 -0.1617 0.0409 0.2026 1043.3324 0.127740 -396.966273 -396.958361 -396.957416 -396.998279 30.547 -1651.695932 -1660.951690 -1669.840982 -1541.913232 29491 gdb_29492 c1c(c2c([nH]1)nc[nH]2)N 3.37049 1.656450 1.113860 2.4948 74.40 -0.1751 0.0270 0.2021 1015.0372 0.116744 -413.026014 -413.018541 -413.017597 -413.057570 28.891 -1540.579776 -1549.221830 -1557.518754 -1436.892071 29492 gdb_29493 c1coc2c1[nH]cc2N 3.24363 1.699070 1.116750 2.2097 74.89 -0.1705 0.0217 0.1922 1015.5100 0.115433 -416.833770 -416.826219 -416.825275 -416.865573 28.973 -1580.820045 -1589.413781 -1597.710705 -1477.647526 29493 gdb_29494 c1c(c2c([nH]1)nco2)N 3.36593 1.697710 1.130390 2.2850 70.56 -0.1834 0.0044 0.1878 988.9647 0.104246 -432.893053 -432.885841 -432.884897 -432.924504 27.534 -1469.416490 -1477.333771 -1485.037699 -1372.400461 29494 gdb_29495 c1c(c2c(o1)C=CC2)N 3.24895 1.603710 1.082450 1.9526 79.58 -0.1800 -0.0099 0.1701 1060.6692 0.126659 -400.773418 -400.766196 -400.765252 -400.804746 28.842 -1691.552793 -1701.242160 -1710.132080 -1581.704833 29495 gdb_29496 c1c[nH]c2c1occ2N 3.30332 1.663240 1.108780 2.9332 74.54 -0.1770 0.0252 0.2021 1022.1395 0.115998 -416.834581 -416.827397 -416.826453 -416.865822 28.500 -1581.328955 -1590.152987 -1598.449911 -1477.803775 29496 gdb_29497 c1c(c2c(o1)nc[nH]2)N 3.43119 1.670590 1.126110 4.7778 70.08 -0.1908 0.0108 0.2016 993.0839 0.104792 -432.892914 -432.886029 -432.885085 -432.923970 26.965 -1469.329266 -1477.451743 -1485.155671 -1372.065371 29497 gdb_29498 c1coc2c1occ2N 3.29700 1.707270 1.126460 1.4668 70.62 -0.1883 0.0053 0.1935 995.3039 0.103553 -436.700176 -436.693317 -436.692372 -436.731257 26.994 -1509.259546 -1517.398966 -1525.102266 -1412.371529 29498 gdb_29499 c1c(c2c(o1)nco2)N 3.42462 1.709980 1.142240 3.2380 66.31 -0.2021 -0.0124 0.1897 967.9475 0.092180 -452.757960 -452.751316 -452.750372 -452.788914 25.677 -1396.915355 -1404.300509 -1411.411441 -1306.325018 29499 gdb_29500 c1coc2c1CN=C2N 3.27943 1.673780 1.116760 1.9669 74.49 -0.2103 -0.0137 0.1966 1017.4629 0.116020 -416.842809 -416.835975 -416.835031 -416.873798 27.235 -1586.492099 -1595.535759 -1603.832683 -1482.808787 29500 gdb_29501 c1nc2c(o1)C(=NC2)N 3.38349 1.673740 1.128560 2.6713 70.02 -0.2246 -0.0271 0.1975 991.9007 0.104464 -432.898065 -432.891402 -432.890458 -432.928967 26.086 -1472.561565 -1480.823349 -1488.527277 -1375.201034 29501 gdb_29502 c1c(c2c([nH]1)C=CC2)O 3.22495 1.592630 1.073170 1.3808 79.94 -0.1715 -0.0004 0.1711 1059.2777 0.126387 -400.783210 -400.775742 -400.774798 -400.814753 29.510 -1697.697362 -1707.232361 -1716.122281 -1587.984316 29502 gdb_29503 c1c[nH]c2c1[nH]cc2O 3.27660 1.659850 1.101740 1.0086 74.66 -0.1651 0.0389 0.2039 1019.7861 0.114751 -416.844242 -416.836228 -416.835284 -416.877296 29.943 -1587.391320 -1595.694519 -1603.991443 -1485.003814 29503 gdb_29504 c1c(c2c([nH]1)nc[nH]2)O 3.39862 1.664450 1.117270 1.9959 70.23 -0.1796 0.0242 0.2038 991.0800 0.103959 -432.903734 -432.896354 -432.895410 -432.935241 28.214 -1476.118914 -1483.930773 -1491.634701 -1379.138025 29504 gdb_29505 Cc1c[nH]c2c1CCC2 2.95118 1.499320 1.022910 1.5896 87.02 -0.1847 0.0540 0.2387 1190.3585 0.173926 -366.067114 -366.058870 -366.057926 -366.099773 31.885 -2011.840290 -2024.443180 -2035.705084 -1876.341644 29505 gdb_29506 Cc1c[nH]c2c1CCN2 3.04072 1.513160 1.036670 1.3966 83.23 -0.1676 0.0587 0.2264 1158.0693 0.162452 -382.102538 -382.094360 -382.093415 -382.135082 31.500 -1885.464997 -1897.220123 -1907.888404 -1756.271562 29506 gdb_29507 Cc1c[nH]c2c1CCO2 3.11265 1.519450 1.042380 0.4414 78.79 -0.1684 0.0654 0.2337 1136.1468 0.149592 -401.979899 -401.971698 -401.970754 -402.012691 30.837 -1820.778859 -1831.631000 -1841.706912 -1698.478610 29507 gdb_29508 Cc1c[nH]c2c1COC2 3.07595 1.501660 1.028490 2.6321 79.54 -0.1957 0.0451 0.2408 1143.0987 0.149628 -401.978423 -401.970248 -401.969304 -402.011364 30.373 -1819.852656 -1830.721112 -1840.797024 -1697.645906 29508 gdb_29509 Cc1c[nH]c2c1NCC2 2.97206 1.549120 1.044590 2.1593 83.56 -0.1692 0.0514 0.2206 1153.0953 0.162445 -382.100929 -382.092708 -382.091764 -382.133613 31.474 -1884.455335 -1896.183478 -1906.852386 -1755.349751 29509 gdb_29510 Cc1c[nH]c2c1OCC2 2.99263 1.585010 1.059390 2.6625 79.82 -0.1737 0.0468 0.2205 1125.6519 0.149710 -401.977592 -401.969422 -401.968478 -402.010373 30.664 -1819.331196 -1830.202790 -1840.278702 -1697.024044 29510 gdb_29511 Cc1c[nH]c2c1OCO2 3.16901 1.601140 1.082820 1.7271 71.80 -0.1690 0.0472 0.2162 1070.7899 0.125486 -437.885534 -437.877662 -437.876718 -437.917835 29.466 -1625.230740 -1634.511598 -1643.401518 -1515.737322 29511 gdb_29512 Cc1coc2c1CCC2 3.00144 1.502340 1.029360 0.9460 82.47 -0.2013 0.0301 0.2314 1171.3807 0.161567 -385.935407 -385.927460 -385.926516 -385.967924 30.393 -1941.463900 -1953.364608 -1964.033517 -1812.613712 29512 gdb_29513 Cc1coc2c1CCN2 3.11030 1.519430 1.044910 1.5446 79.20 -0.1730 0.0423 0.2153 1137.5345 0.150188 -401.972376 -401.964541 -401.963597 -402.004662 30.010 -1816.058109 -1827.139918 -1837.215830 -1693.440341 29513 gdb_29514 Cc1coc2c1CCO2 3.17112 1.527640 1.051920 2.2184 74.45 -0.1838 0.0403 0.2242 1115.6279 0.137392 -421.848432 -421.840573 -421.839629 -421.881230 29.167 -1750.553072 -1760.731268 -1770.214184 -1634.994152 29514 gdb_29515 Cc1coc2c1COC2 3.13393 1.504120 1.036080 1.6709 75.17 -0.2126 0.0195 0.2321 1123.7158 0.137315 -421.844633 -421.836827 -421.835883 -421.877209 28.857 -1748.169165 -1758.380619 -1767.863535 -1632.470939 29515 gdb_29516 Cc1coc2c1NCC2 3.03440 1.553560 1.052700 1.4506 79.32 -0.1786 0.0291 0.2078 1132.4485 0.150261 -401.968820 -401.961017 -401.960073 -402.001102 29.841 -1813.826687 -1824.928576 -1835.004488 -1691.206408 29516 gdb_29517 Cc1coc2c1OCC2 3.03757 1.587330 1.064820 0.5826 75.41 -0.1892 0.0238 0.2130 1107.6382 0.137405 -421.843953 -421.836133 -421.835188 -421.876572 29.062 -1747.742459 -1757.945128 -1767.427417 -1632.071215 29517 gdb_29518 Cc1coc2c1OCO2 3.22625 1.605640 1.090580 1.0792 67.48 -0.1825 0.0246 0.2071 1052.0123 0.113111 -457.750593 -457.743045 -457.742101 -457.782707 27.945 -1552.824986 -1561.420605 -1569.717529 -1449.951788 29518 gdb_29519 c1c(c2c([nH]1)CCC2)N 2.98880 1.517420 1.030820 1.6818 83.51 -0.1688 0.0575 0.2263 1154.8475 0.162983 -382.110388 -382.102222 -382.101278 -382.142762 31.892 -1890.390943 -1902.153599 -1912.822507 -1761.090831 29519 gdb_29520 c1c(c2c([nH]1)NCC2)N 3.07859 1.532260 1.044680 0.7524 79.70 -0.1586 0.0624 0.2210 1122.5200 0.151479 -398.146068 -398.137939 -398.136995 -398.178385 31.530 -1764.176293 -1775.072986 -1785.148898 -1641.217787 29520 gdb_29521 c1c(c2c([nH]1)OCC2)N 3.15084 1.539600 1.051180 1.2676 75.24 -0.1596 0.0730 0.2326 1100.1745 0.138641 -418.023426 -418.015274 -418.014330 -418.055955 30.855 -1699.488272 -1709.481981 -1718.964897 -1583.400362 29521 gdb_29522 c1c(c2c([nH]1)COC2)N 3.11938 1.518210 1.036130 2.8820 76.05 -0.1799 0.0489 0.2288 1108.1692 0.138687 -418.021465 -418.013372 -418.012428 -418.054132 30.367 -1698.257727 -1708.288458 -1717.771375 -1582.256413 29522 gdb_29523 c1c(c2c([nH]1)CCN2)N 3.00108 1.573970 1.055020 1.6708 79.96 -0.1679 0.0546 0.2225 1116.0723 0.151655 -398.144253 -398.136191 -398.135247 -398.176495 31.353 -1763.037364 -1773.976101 -1784.052013 -1640.031795 29523 gdb_29524 c1c(c2c([nH]1)CCO2)N 3.02640 1.607490 1.068600 2.3110 76.23 -0.1715 0.0483 0.2198 1089.9177 0.138707 -418.019369 -418.011260 -418.010316 -418.051858 30.702 -1696.942468 -1706.963159 -1716.446075 -1580.829458 29524 gdb_29525 c1c(c2c([nH]1)OCO2)N 3.20581 1.626160 1.093500 1.2879 68.43 -0.1666 0.0478 0.2144 1034.3093 0.114598 -453.927928 -453.920209 -453.919265 -453.959835 29.385 -1503.229185 -1511.716872 -1520.013796 -1399.865902 29525 gdb_29526 c1c(c2c(o1)CCC2)N 3.03339 1.524680 1.038380 1.6690 79.03 -0.1860 0.0355 0.2215 1134.8029 0.150794 -401.979213 -401.971457 -401.970513 -402.011332 30.242 -1820.348388 -1831.479770 -1841.555682 -1697.625826 29526 gdb_29527 c1c(c2c(o1)NCC2)N 3.14172 1.542270 1.054010 1.3656 75.63 -0.1658 0.0503 0.2160 1101.1368 0.139377 -418.016577 -418.008896 -418.007952 -418.048532 29.908 -1695.190463 -1705.479728 -1714.962644 -1578.742363 29527 gdb_29528 c1c(c2c(o1)OCC2)N 3.20316 1.552480 1.062070 2.8328 70.96 -0.1754 0.0499 0.2254 1078.4820 0.126666 -437.892658 -437.885009 -437.884064 -437.924892 29.028 -1629.701114 -1639.121906 -1648.011199 -1520.165653 29528 gdb_29529 c1c(c2c(o1)COC2)N 3.17106 1.525190 1.044910 2.3818 71.76 -0.1975 0.0252 0.2227 1087.6281 0.126505 -437.888291 -437.880663 -437.879719 -437.920512 28.719 -1626.960782 -1636.394752 -1645.284672 -1517.417163 29529 gdb_29530 c1c(c2c(o1)CCN2)N 3.04476 1.579680 1.061370 0.9755 75.54 -0.1809 0.0343 0.2152 1097.2043 0.139441 -418.012120 -418.004464 -418.003520 -418.044151 29.695 -1692.393656 -1702.698608 -1712.181524 -1575.993246 29530 gdb_29531 c1c(c2c(o1)CCO2)N 3.06725 1.613250 1.074660 1.1221 71.87 -0.1849 0.0296 0.2145 1071.3782 0.126560 -437.886489 -437.878842 -437.877898 -437.918679 28.997 -1625.830011 -1635.252058 -1644.141978 -1516.266939 29531 gdb_29532 c1c(c2c(o1)OCO2)N 3.25897 1.633880 1.101710 1.6853 64.04 -0.1791 0.0315 0.2106 1015.0961 0.102295 -473.793883 -473.786517 -473.785573 -473.825598 27.857 -1431.385680 -1439.206324 -1446.910252 -1334.639479 29532 gdb_29533 c1c(c2c([nH]1)CCC2)O 3.01866 1.513130 1.031040 1.8767 79.13 -0.1782 0.0526 0.2308 1132.5010 0.150452 -401.988039 -401.980066 -401.979121 -402.020280 30.910 -1825.886783 -1836.881995 -1846.957280 -1703.240776 29533 gdb_29534 c1c(c2c([nH]1)NCC2)O 3.10906 1.528320 1.045120 1.9852 75.34 -0.1657 0.0576 0.2233 1099.9804 0.138957 -418.023498 -418.015559 -418.014615 -418.055691 30.547 -1699.533453 -1709.660821 -1719.143737 -1583.234700 29534 gdb_29535 c1c(c2c([nH]1)OCC2)O 3.18273 1.535360 1.051340 1.6032 70.91 -0.1665 0.0678 0.2343 1077.6984 0.126038 -437.900560 -437.892546 -437.891602 -437.933063 29.919 -1634.659690 -1643.851442 -1652.741362 -1525.293029 29535 gdb_29536 c1c(c2c([nH]1)COC2)O 3.15585 1.511370 1.035230 1.4882 71.73 -0.1894 0.0436 0.2330 1086.5973 0.126010 -437.898462 -437.890446 -437.889502 -437.931325 29.456 -1633.343176 -1642.533673 -1651.423593 -1524.202418 29536 gdb_29537 c1c(c2c([nH]1)CCN2)O 3.03206 1.568540 1.055900 2.4162 75.48 -0.1756 0.0499 0.2255 1093.9144 0.139279 -418.021303 -418.013549 -418.012605 -418.053242 30.242 -1698.156071 -1708.399528 -1717.882444 -1581.697930 29537 gdb_29538 c1c(c2c([nH]1)CCO2)O 3.05952 1.601150 1.068160 2.7604 71.71 -0.1781 0.0453 0.2234 1068.7394 0.126209 -437.896734 -437.888861 -437.887917 -437.928982 29.711 -1632.258841 -1641.539071 -1650.428991 -1522.732165 29538 gdb_29539 c1c(c2c([nH]1)OCO2)O 3.24345 1.620720 1.093820 1.5301 64.04 -0.1738 0.0442 0.2181 1012.4764 0.102014 -473.804580 -473.797025 -473.796081 -473.836411 28.402 -1438.098143 -1445.800189 -1453.504117 -1341.424734 29539 gdb_29540 [O-]C1=COC2=C1C[NH2+]C2 3.10805 1.531020 1.052780 13.1824 79.59 -0.1153 -0.0198 0.0955 1081.0301 0.126623 -437.810259 -437.802855 -437.801911 -437.842322 28.254 -1577.995000 -1587.569532 -1596.459452 -1468.352235 29540 gdb_29541 CC1=CCc2n1ccc2 3.02039 1.739290 1.118990 1.8394 86.00 -0.1960 0.0051 0.2011 1072.0464 0.149878 -364.868479 -364.861038 -364.860094 -364.900069 29.683 -1887.537659 -1898.867334 -1908.943246 -1764.739168 29541 gdb_29542 CC1=CCc2n1cnc2 3.07495 1.735990 1.125010 3.9833 81.02 -0.2131 -0.0079 0.2052 1049.3005 0.138836 -380.925159 -380.917947 -380.917003 -380.956645 28.188 -1774.500698 -1785.084892 -1794.567808 -1658.014320 29542 gdb_29543 CC1=CCc2n1ccn2 3.11626 1.743950 1.133880 3.7399 80.77 -0.2099 -0.0068 0.2030 1044.7219 0.138525 -380.927301 -380.920055 -380.919110 -380.958785 28.420 -1775.844822 -1786.407681 -1795.889970 -1659.357189 29543 gdb_29544 Cc1coc2n1ccn2 3.34691 1.761510 1.162460 4.6969 72.30 -0.2167 0.0089 0.2255 994.6697 0.115200 -416.851277 -416.844383 -416.843438 -416.882478 26.692 -1591.805845 -1600.811855 -1609.108151 -1488.255565 29544 gdb_29545 c1cn2c(coc2n1)N 3.39328 1.788480 1.174060 5.3546 68.85 -0.2085 0.0176 0.2261 961.0357 0.104235 -432.893900 -432.887135 -432.886191 -432.924864 26.565 -1469.947990 -1478.145768 -1485.849696 -1372.626364 29545 gdb_29546 c1cn2c(coc2n1)O 3.42174 1.797950 1.178640 4.8800 64.82 -0.2144 0.0158 0.2302 938.4045 0.091576 -452.768706 -452.762101 -452.761157 -452.799559 25.674 -1403.658567 -1411.068193 -1418.179125 -1313.004852 29546 gdb_29547 CC1=CCc2c1c[nH]c2 3.07194 1.592770 1.062650 1.6955 86.55 -0.1852 0.0180 0.2033 1115.0701 0.150223 -364.866004 -364.858415 -364.857471 -364.897661 30.322 -1885.984575 -1897.221378 -1907.297290 -1763.228126 29547 gdb_29548 CC1=CCc2c1coc2 3.10237 1.589020 1.064590 1.1174 81.89 -0.2039 -0.0010 0.2028 1097.0051 0.137913 -384.732793 -384.725527 -384.724583 -384.764290 28.727 -1814.664412 -1825.215348 -1834.698264 -1698.545126 29548 gdb_29549 c1c2c(co1)C(=NC2)N 3.35329 1.593470 1.088440 1.7627 73.68 -0.2180 -0.0108 0.2072 1033.1258 0.116284 -416.843486 -416.836699 -416.835755 -416.874437 27.153 -1586.916923 -1595.990075 -1604.286999 -1483.209765 29549 gdb_29550 CC1=CCn2c1ccc2 3.13379 1.650580 1.095860 1.6783 87.42 -0.1825 -0.0029 0.1797 1091.4016 0.150169 -364.869202 -364.861715 -364.860771 -364.900932 29.539 -1887.991348 -1899.292158 -1909.368070 -1765.280708 29550 gdb_29551 CC1=CCn2c1ncc2 3.13372 1.716830 1.124640 3.4520 82.15 -0.2006 -0.0149 0.1857 1054.7933 0.138929 -380.928802 -380.921497 -380.920553 -380.960484 28.212 -1776.786713 -1787.312549 -1796.795465 -1660.423327 29551 gdb_29552 CC1=CCn2c1cnc2 3.19625 1.645760 1.101260 3.8263 82.29 -0.2005 -0.0140 0.1865 1068.5197 0.139142 -380.926068 -380.918823 -380.917879 -380.957654 28.063 -1775.071104 -1785.634590 -1795.117506 -1658.647477 29552 gdb_29553 Cc1c[nH]cc(c1=O)C 2.34016 1.753810 1.014890 5.7944 83.32 -0.2071 -0.0061 0.2010 1161.2982 0.148622 -402.026151 -402.017412 -402.016468 -402.059343 32.692 -1849.802406 -1860.316946 -1870.392858 -1727.753160 29553 gdb_29554 Cc1c[nH]cc(c1=O)N 2.34774 1.807190 1.028690 5.4683 81.44 -0.1852 -0.0058 0.1795 1121.7977 0.138052 -418.077511 -418.069149 -418.068205 -418.110037 32.322 -1733.427097 -1743.289028 -1752.771944 -1617.337304 29554 gdb_29555 Cc1c[nH]cc(c1=O)O 2.37230 1.779850 1.023250 6.9538 76.63 -0.1981 -0.0087 0.1895 1109.0666 0.125140 -437.943594 -437.935297 -437.934353 -437.976155 31.541 -1661.663912 -1670.678079 -1679.567999 -1552.333647 29555 gdb_29556 Cc1cocc(c1=O)C 2.35891 1.759470 1.020360 3.0041 78.09 -0.2344 -0.0310 0.2034 1142.0384 0.135974 -421.890042 -421.881533 -421.880589 -421.923125 31.389 -1776.663722 -1786.434037 -1795.916953 -1661.283642 29556 gdb_29557 Cc1cocc(c1=O)N 2.36624 1.814130 1.034450 2.7307 76.18 -0.2087 -0.0305 0.1782 1102.5110 0.125333 -437.940443 -437.932293 -437.931349 -437.972885 31.069 -1659.686631 -1668.793042 -1677.682962 -1550.281692 29557 gdb_29558 CC1=COC=C([O-])C1=[NH2+] 2.34916 1.841850 1.039090 5.2172 80.19 -0.1805 -0.0446 0.1359 1093.8235 0.124683 -437.922461 -437.914305 -437.913360 -437.954785 31.188 -1648.402765 -1657.505410 -1666.394703 -1538.923779 29558 gdb_29559 Cc1cocc(c1=O)O 2.38846 1.789590 1.029500 4.1540 71.51 -0.2277 -0.0338 0.1939 1089.2758 0.112584 -457.807106 -457.799096 -457.798152 -457.839543 30.063 -1588.287402 -1596.593112 -1604.890036 -1485.616890 29559 gdb_29560 c1c(c(=O)c(c[nH]1)N)N 2.35782 1.855480 1.041140 5.4428 79.27 -0.1743 -0.0067 0.1676 1084.3335 0.127431 -434.126888 -434.118840 -434.117896 -434.158828 31.974 -1615.807437 -1624.977226 -1633.867146 -1505.727298 29560 gdb_29561 NC1=CNC=C(O)C1=N 2.36623 1.825450 1.031700 5.5385 79.93 -0.1635 0.0042 0.1676 1088.7518 0.126509 -434.097942 -434.089624 -434.088679 -434.130198 32.551 -1597.643562 -1606.643923 -1615.533216 -1487.761716 29561 gdb_29562 c1c(c(=O)c(c[nH]1)O)N 2.38149 1.831660 1.036620 6.6412 74.67 -0.1806 -0.0093 0.1713 1070.4304 0.114407 -453.994148 -453.986144 -453.985200 -454.026149 31.293 -1544.782831 -1553.091678 -1561.388602 -1441.478534 29562 gdb_29563 c1c(c(=O)c(co1)N)N 2.37548 1.864540 1.047210 2.9047 73.99 -0.1990 -0.0312 0.1678 1065.0231 0.114659 -453.989099 -453.981259 -453.980315 -454.020981 30.743 -1541.614538 -1550.026296 -1558.323220 -1438.235568 29563 gdb_29564 NC1=COC=C([O-])C1=[NH2+] 2.35939 1.877730 1.048930 5.6916 77.47 -0.1799 -0.0476 0.1323 1060.4565 0.114142 -453.966985 -453.959149 -453.958205 -453.998927 30.554 -1527.737804 -1536.152072 -1544.448996 -1424.396484 29564 gdb_29565 c1c(c(=O)c(co1)O)N 2.39757 1.843320 1.043290 3.8200 69.52 -0.2064 -0.0341 0.1723 1050.5829 0.101828 -473.856862 -473.849150 -473.848206 -473.888740 29.833 -1470.905569 -1478.509095 -1486.213023 -1374.261653 29565 gdb_29566 OC1=CNC=C(O)C1=N 2.38705 1.804010 1.027490 6.9870 75.23 -0.1718 0.0024 0.1741 1074.6712 0.113464 -453.964075 -453.955670 -453.954726 -453.996777 31.783 -1525.911753 -1533.968968 -1542.265892 -1423.047340 29566 gdb_29567 c1c(c(=O)c(c[nH]1)O)O 2.40256 1.807420 1.031460 8.0947 69.94 -0.1907 -0.0115 0.1792 1057.2970 0.101436 -473.860315 -473.852328 -473.851384 -473.892447 30.573 -1473.072357 -1480.503319 -1488.207247 -1376.587829 29567 gdb_29568 c1c(c(=O)c(co1)O)O 2.41664 1.821460 1.038630 5.2747 64.91 -0.2212 -0.0369 0.1843 1036.9935 0.089050 -493.723542 -493.715950 -493.715006 -493.755461 28.860 -1399.517007 -1406.307282 -1413.418214 -1309.636383 29568 gdb_29569 Cc1c[nH]cc1C2CC2 2.77146 1.340380 0.962290 1.6216 86.02 -0.1956 0.0538 0.2494 1256.5677 0.172147 -366.041776 -366.032957 -366.032013 -366.075794 33.454 -1995.940467 -2008.182540 -2019.444444 -1861.294605 29569 gdb_29570 CC1=CNC=C1C1CN1 2.79436 1.354190 0.967760 2.9931 82.23 -0.2046 0.0446 0.2492 1225.7894 0.161084 -382.081548 -382.072862 -382.071918 -382.115687 32.400 -1872.293583 -1883.729935 -1894.398843 -1744.101025 29570 gdb_29571 CC1=CNC=C1C1CO1 2.86630 1.309390 0.958390 2.3252 79.47 -0.2018 0.0428 0.2445 1225.8084 0.148300 -401.965145 -401.956652 -401.955708 -401.998746 31.587 -1811.520592 -1822.189500 -1832.265412 -1689.727997 29571 gdb_29572 Cc1c[nH]cc1N2CC2 2.81061 1.450060 1.009760 2.0545 83.28 -0.1831 0.0543 0.2374 1187.6731 0.160351 -382.074882 -382.066253 -382.065309 -382.108237 32.661 -1868.110608 -1879.582728 -1890.251636 -1739.426083 29572 gdb_29573 Cc1cocc1C2CC2 2.78794 1.333760 0.962660 1.0700 81.42 -0.2129 0.0279 0.2408 1241.6229 0.159918 -385.910420 -385.901949 -385.901004 -385.944070 31.857 -1925.784333 -1937.356226 -1948.024507 -1797.645113 29573 gdb_29574 CC1=COC=C1C1CN1 2.81410 1.343490 0.966640 1.6316 77.77 -0.2218 0.0189 0.2407 1212.7466 0.148731 -401.949340 -401.940976 -401.940032 -401.983210 30.863 -1801.602812 -1812.352669 -1822.428581 -1679.979017 29574 gdb_29575 CC1=COC=C1C1CO1 2.87965 1.312440 0.960680 2.1909 74.73 -0.2199 0.0177 0.2377 1207.4068 0.135906 -421.832221 -421.824020 -421.823076 -421.865659 30.072 -1740.380524 -1750.344112 -1759.827028 -1625.223210 29575 gdb_29576 Cc1cocc1N2CC2 2.82792 1.446260 1.009850 1.4749 78.76 -0.2015 0.0293 0.2308 1171.8131 0.148147 -401.943515 -401.935256 -401.934311 -401.976638 30.969 -1797.947572 -1808.763317 -1818.838602 -1675.855028 29576 gdb_29577 c1c(c(c[nH]1)N)C2CC2 2.85932 1.354220 0.973340 1.6834 82.64 -0.1729 0.0558 0.2287 1220.5345 0.161337 -382.085974 -382.077314 -382.076369 -382.119412 33.408 -1875.070938 -1886.523605 -1897.191885 -1746.438496 29577 gdb_29578 NC1=CNC=C1C1CN1 2.88265 1.370590 0.980620 3.1711 78.92 -0.1802 0.0458 0.2260 1188.3845 0.150254 -398.125550 -398.117023 -398.116079 -398.159165 32.352 -1751.301063 -1761.948008 -1772.023920 -1629.157064 29578 gdb_29579 NC1=CNC=C1C1CO1 2.94592 1.311220 0.964380 2.3202 76.09 -0.1820 0.0441 0.2262 1196.0576 0.137248 -418.007975 -417.999517 -417.998572 -418.041451 31.612 -1689.792631 -1699.594321 -1709.076610 -1574.298972 29579 gdb_29580 c1c(c(c[nH]1)N2CC2)N 2.90282 1.454920 1.022120 1.4604 79.83 -0.1722 0.0576 0.2298 1155.1106 0.149433 -398.118934 -398.110363 -398.109419 -398.152200 32.645 -1747.149463 -1757.768798 -1767.844710 -1624.786463 29580 gdb_29581 c1c(c(co1)N)C2CC2 2.87832 1.349330 0.974010 1.8229 78.12 -0.1921 0.0318 0.2238 1204.6688 0.149168 -401.954999 -401.946741 -401.945797 -401.988283 31.663 -1805.153885 -1815.970258 -1826.046170 -1683.162371 29581 gdb_29582 NC1=COC=C1C1CN1 2.92982 1.385930 0.992430 2.3063 74.22 -0.2000 0.0187 0.2187 1159.5523 0.138018 -417.993227 -417.985055 -417.984111 -418.027012 30.665 -1680.538128 -1690.519286 -1700.002202 -1565.238369 29582 gdb_29583 NC1=COC=C1C1CO1 2.95997 1.317150 0.968080 2.4876 71.42 -0.2008 0.0207 0.2215 1176.2222 0.125025 -437.875379 -437.867315 -437.866371 -437.908598 29.930 -1618.858386 -1628.018762 -1636.908682 -1509.941021 29583 gdb_29584 c1c(c(co1)N2CC2)N 2.92488 1.454790 1.023960 1.3073 75.40 -0.1925 0.0344 0.2269 1137.3379 0.137470 -417.988066 -417.980033 -417.979089 -418.020854 30.727 -1677.299554 -1687.367936 -1696.850852 -1561.374169 29584 gdb_29585 c1c(c(c[nH]1)O)C2CC2 2.91999 1.372150 0.984820 1.8580 78.43 -0.1851 0.0483 0.2333 1188.9834 0.148952 -401.964432 -401.956057 -401.955113 -401.997749 32.239 -1811.073178 -1821.816132 -1831.892044 -1689.102371 29585 gdb_29586 OC1=CNC=C1C1CN1 2.95762 1.388500 0.996280 1.9784 74.87 -0.1934 0.0370 0.2304 1154.6564 0.138032 -418.003877 -417.995730 -417.994786 -418.036885 31.100 -1687.221099 -1697.217945 -1706.700861 -1571.433766 29586 gdb_29587 OC1=CNC=C1C1CO1 2.98671 1.306330 0.963120 1.6901 72.01 -0.1948 0.0358 0.2306 1176.8650 0.124609 -437.885268 -437.876939 -437.875995 -437.918793 30.674 -1625.063822 -1634.057909 -1642.947829 -1516.338475 29587 gdb_29588 c1c(c(c[nH]1)O)N2CC2 2.98248 1.374410 1.015580 3.0771 76.13 -0.1855 0.0413 0.2268 1156.9497 0.137175 -417.997024 -417.988887 -417.987943 -418.030579 31.103 -1682.920780 -1692.923901 -1702.406817 -1567.476694 29588 gdb_29589 Cc1c[nH]cc1CC#C 2.86272 1.217960 0.963660 2.2215 83.94 -0.2018 0.0450 0.2468 1247.7956 0.147151 -364.820562 -364.811432 -364.810488 -364.854697 34.057 -1857.469311 -1867.739123 -1877.815035 -1736.267830 29589 gdb_29590 Cc1c[nH]cc1CC#N 2.88974 1.226400 0.965840 5.2291 78.94 -0.2151 0.0293 0.2443 1218.4691 0.137047 -380.930426 -380.921708 -380.920764 -380.964449 31.809 -1777.805788 -1787.444954 -1796.927870 -1662.911400 29590 gdb_29591 Cc1cocc1CC#C 2.89946 1.219360 0.963430 0.7006 79.27 -0.2199 0.0207 0.2406 1228.4809 0.134853 -384.688567 -384.679770 -384.678826 -384.722455 32.458 -1786.912199 -1796.502419 -1805.985335 -1672.293287 29591 gdb_29592 Cc1cocc1CC#N 2.93864 1.227450 0.964150 3.3579 74.36 -0.2337 0.0054 0.2392 1199.4955 0.124688 -400.796919 -400.788526 -400.787582 -400.830618 30.283 -1706.299882 -1715.254436 -1724.144356 -1597.939746 29592 gdb_29593 C#CCc1c[nH]cc1N 3.07105 1.234300 0.973790 2.0022 80.73 -0.1767 0.0467 0.2234 1207.4822 0.136414 -380.865860 -380.856961 -380.856017 -380.899330 33.894 -1737.290042 -1746.815629 -1756.298545 -1622.048642 29593 gdb_29594 c1c(c(c[nH]1)N)CC#N 3.08995 1.245720 0.978650 4.6220 75.67 -0.1906 0.0304 0.2210 1177.2802 0.126233 -396.975577 -396.967060 -396.966116 -397.009014 31.670 -1657.534276 -1666.410390 -1675.300310 -1548.649541 29594 gdb_29595 C#CCc1cocc1N 3.11050 1.235370 0.974750 1.1979 76.18 -0.1955 0.0244 0.2198 1187.8286 0.124270 -400.734294 -400.725823 -400.724879 -400.767473 32.113 -1667.002131 -1675.907739 -1684.797659 -1558.315690 29595 gdb_29596 c1c(c(co1)N)CC#N 3.14378 1.247120 0.977650 2.2632 71.19 -0.2090 0.0082 0.2173 1158.0072 0.113964 -416.842482 -416.834349 -416.833405 -416.875629 30.008 -1586.286904 -1594.515429 -1602.812353 -1483.957756 29596 gdb_29597 C#CCc1c[nH]cc1O 3.29402 1.260350 0.972040 2.2183 76.77 -0.1883 0.0396 0.2279 1175.1228 0.124038 -400.744784 -400.736260 -400.735316 -400.777874 32.586 -1673.584701 -1682.457051 -1691.346971 -1564.842411 29597 gdb_29598 c1c(c(c[nH]1)O)CC#N 3.18093 1.171440 0.860640 5.4038 71.36 -0.2049 0.0348 0.2397 1245.5038 0.113329 -416.852502 -416.843992 -416.843048 -416.886619 30.909 -1592.574544 -1600.566499 -1608.863423 -1490.854080 29598 gdb_29599 Cc1c[nH]cc1CC=O 2.91765 1.198450 0.931540 4.2608 79.99 -0.2085 -0.0138 0.1946 1253.7595 0.147260 -402.001490 -401.992406 -401.991461 -402.036258 32.719 -1834.327406 -1844.625456 -1854.700741 -1713.267115 29599 gdb_29600 Cc1c[nH]cc1NC=O 2.94706 1.281990 0.898360 3.2021 78.64 -0.1936 0.0195 0.2131 1247.1338 0.137137 -418.074999 -418.066329 -418.065385 -418.108603 31.935 -1731.850794 -1741.519453 -1751.002369 -1616.437456 29600 gdb_29601 CC1=CNC=C1OC=N 3.12561 1.144060 0.860680 4.7112 78.80 -0.2097 0.0238 0.2335 1311.9383 0.136178 -418.038775 -418.029860 -418.028916 -418.073238 32.044 -1709.119908 -1718.634827 -1728.117743 -1594.245600 29601 gdb_29602 Cc1c[nH]cc1OC=O 3.11243 1.143820 0.866810 5.3540 73.39 -0.2197 0.0073 0.2270 1280.8409 0.123944 -437.942428 -437.933714 -437.932770 -437.976723 30.981 -1660.932237 -1669.684732 -1678.574652 -1552.690072 29602 gdb_29603 Cc1cocc1CC=O 2.94586 1.192620 0.927810 1.7408 75.17 -0.2261 -0.0275 0.1986 1239.0978 0.134866 -421.868759 -421.859962 -421.859018 -421.903442 31.207 -1763.308448 -1772.898040 -1782.380956 -1648.932382 29603 gdb_29604 Cc1cocc1NC=N 2.94917 1.286790 0.900920 3.5259 78.56 -0.1961 0.0185 0.2147 1251.9244 0.136916 -418.039764 -418.031166 -418.030222 -418.073229 31.724 -1709.740514 -1719.454354 -1728.937270 -1594.239953 29604 gdb_29605 Cc1cocc1NC=O 2.96825 1.290250 0.904400 4.2128 73.70 -0.2117 0.0026 0.2142 1225.3559 0.124686 -437.941730 -437.933372 -437.932428 -437.975111 30.422 -1660.494236 -1669.470124 -1678.360044 -1551.678527 29605 gdb_29606 CC1=COC=C1OC=N 3.16202 1.140630 0.856030 2.3231 74.44 -0.2259 0.0056 0.2315 1298.7041 0.123876 -437.905172 -437.896642 -437.895698 -437.939214 30.426 -1637.553761 -1646.421719 -1655.311639 -1529.152837 29606 gdb_29607 Cc1cocc1OC=O 3.14188 1.138820 0.861830 3.0944 69.19 -0.2371 -0.0070 0.2301 1268.5777 0.111569 -457.807882 -457.799522 -457.798577 -457.841775 29.421 -1588.774349 -1596.860430 -1605.156727 -1487.017490 29607 gdb_29608 c1c(c(c[nH]1)N)CC=O 3.11888 1.251100 0.958910 3.8629 77.09 -0.1803 -0.0188 0.1615 1195.4573 0.136392 -418.045332 -418.036420 -418.035476 -418.079346 32.751 -1713.234484 -1722.751286 -1732.234202 -1598.078425 29608 gdb_29609 c1c(c(c[nH]1)NC=O)N 2.97607 1.296500 0.907430 4.4658 74.81 -0.1923 0.0242 0.2165 1213.6111 0.126360 -434.119586 -434.110970 -434.110026 -434.153899 31.328 -1611.225366 -1620.038730 -1628.928650 -1502.634306 29609 gdb_29610 NC1=CNC=C1OC=N 3.22184 1.153580 0.882270 4.0170 74.80 -0.1878 0.0262 0.2140 1267.6347 0.125181 -434.082477 -434.073651 -434.072707 -434.117085 32.039 -1587.939135 -1596.620722 -1605.510642 -1479.533190 29610 gdb_29611 c1c(c(c[nH]1)OC=O)N 3.22885 1.152450 0.884110 5.0801 69.74 -0.1939 0.0077 0.2016 1239.9200 0.112966 -453.986078 -453.977472 -453.976528 -454.020186 31.016 -1539.718833 -1547.649920 -1555.946844 -1437.736698 29611 gdb_29612 c1c(c(co1)N)CC=O 3.20346 1.240670 0.950790 1.7103 72.13 -0.1958 -0.0321 0.1638 1181.8075 0.124012 -437.912975 -437.904392 -437.903448 -437.946846 31.265 -1642.450214 -1651.284913 -1660.174833 -1533.941985 29612 gdb_29613 c1c(c(co1)NC=N)N 2.99048 1.301710 0.910400 3.6053 75.01 -0.1947 0.0198 0.2146 1217.0527 0.126354 -434.083748 -434.075410 -434.074465 -434.116891 31.084 -1588.736699 -1597.724510 -1606.613803 -1479.411453 29613 gdb_29614 c1c(c(co1)NC=O)N 3.00905 1.303530 0.913160 4.7002 70.16 -0.2102 0.0046 0.2148 1191.4298 0.114031 -453.985703 -453.977548 -453.976603 -454.018823 29.874 -1539.483517 -1547.697610 -1555.993907 -1436.881403 29614 gdb_29615 NC1=COC=C1OC=N 3.26357 1.146800 0.869340 1.5093 70.93 -0.2056 0.0100 0.2156 1260.8075 0.113036 -453.949151 -453.940818 -453.939873 -453.982873 30.323 -1516.546808 -1524.649205 -1532.945501 -1414.322455 29615 gdb_29616 c1c(c(co1)OC=O)N 3.25425 1.146480 0.876340 2.9578 65.78 -0.2126 -0.0059 0.2067 1229.6857 0.100698 -473.851959 -473.843788 -473.842844 -473.885571 29.340 -1467.828892 -1475.144392 -1482.848320 -1372.273077 29616 gdb_29617 c1c(c(c[nH]1)O)CC=O 2.94072 1.122060 0.878340 4.9728 72.76 -0.2012 -0.0064 0.1949 1275.1601 0.123600 -437.922732 -437.913859 -437.912915 -437.957877 31.824 -1648.572820 -1657.225541 -1666.115461 -1540.864037 29617 gdb_29618 c1c(c(c[nH]1)O)NC=N 3.02568 1.291790 0.905290 2.2659 75.89 -0.1778 0.0364 0.2142 1217.9350 0.125577 -434.093517 -434.084689 -434.083744 -434.127117 32.508 -1594.866834 -1603.547166 -1612.436459 -1485.828360 29618 gdb_29619 c1c(c(c[nH]1)O)NC=O 3.04349 1.295650 0.908770 4.1906 71.02 -0.1948 0.0211 0.2160 1190.8587 0.113439 -453.996593 -453.988065 -453.987121 -454.029979 31.122 -1546.317090 -1554.297122 -1562.594046 -1443.881894 29619 gdb_29620 OC1=CNC=C1OC=N 3.25054 1.423060 1.009830 2.6784 71.28 -0.1835 0.0030 0.1865 1103.9219 0.113883 -453.969269 -453.961529 -453.960585 -454.001887 29.539 -1529.171035 -1537.645544 -1545.942468 -1426.253911 29620 gdb_29621 c1c(c(c[nH]1)OC=O)O 3.27557 1.144760 0.876400 4.3772 65.87 -0.2086 -0.0024 0.2062 1227.8299 0.100615 -473.862907 -473.854667 -473.853723 -473.896351 29.832 -1474.698861 -1481.971063 -1489.674991 -1379.037624 29621 gdb_29622 OC1=COC=C1OC=N 3.30581 1.419370 1.000030 3.5924 67.09 -0.2014 -0.0135 0.1879 1090.4393 0.101588 -473.835795 -473.828428 -473.827484 -473.868578 27.743 -1457.685837 -1465.505854 -1473.209782 -1361.609816 29622 gdb_29623 c1c(c(co1)OC=O)O 3.30922 1.140660 0.871840 1.6887 61.93 -0.2287 -0.0172 0.2115 1214.5986 0.088295 -493.727391 -493.719542 -493.718597 -493.760526 28.125 -1401.932290 -1408.561295 -1415.671599 -1312.814716 29623 gdb_29624 CN1C(=N)C=CN=C1O 2.40959 1.971160 1.091530 1.4413 75.85 -0.2087 -0.0213 0.1874 1046.5954 0.127163 -434.125264 -434.117494 -434.116550 -434.157651 29.503 -1614.788362 -1624.132599 -1633.022519 -1504.988720 29624 gdb_29625 CN1C(=N)C=NC=C1O 2.34287 1.980420 1.080380 3.0152 77.91 -0.1953 -0.0366 0.1587 1053.9338 0.126009 -434.098583 -434.090588 -434.089644 -434.131116 30.299 -1598.045795 -1607.248842 -1616.138762 -1488.337769 29625 gdb_29626 CN1C(=N)N=CN=C1C 2.44792 1.925150 1.092230 3.4238 78.68 -0.2272 -0.0482 0.1790 1073.0942 0.138236 -414.241028 -414.232828 -414.231883 -414.274047 30.332 -1675.160376 -1685.123336 -1694.605625 -1559.019755 29626 gdb_29627 CN1C(=N)N=CN=C1O 2.47930 1.996090 1.113430 3.1623 71.09 -0.2298 -0.0364 0.1934 1014.5840 0.115635 -450.185619 -450.177964 -450.177019 -450.218087 28.345 -1504.057497 -1512.584717 -1520.881013 -1400.686057 29627 gdb_29628 Cc1cccc(=O)n1C 2.31828 1.881530 1.052260 4.2031 83.54 -0.2057 -0.0313 0.1744 1118.5482 0.148784 -402.029068 -402.020670 -402.019726 -402.062228 31.608 -1851.632849 -1862.361371 -1872.437283 -1729.563524 29628 gdb_29629 Cn1c(cccc1=O)N 2.34146 1.924540 1.064710 5.2497 80.82 -0.1915 -0.0169 0.1746 1083.0415 0.138151 -418.082113 -418.074077 -418.073133 -418.114302 31.399 -1736.314893 -1746.381392 -1755.864308 -1620.013630 29629 gdb_29630 Cn1c(cccc1=O)O 2.34822 1.940950 1.069770 4.9378 76.04 -0.2024 -0.0230 0.1794 1061.2140 0.125567 -437.961477 -437.953529 -437.952585 -437.993897 30.266 -1672.885656 -1682.118823 -1691.008743 -1563.466911 29630 gdb_29631 Cc1nccc(=O)n1C 2.38533 1.905290 1.073460 2.8619 78.16 -0.2336 -0.0400 0.1935 1085.2675 0.137185 -418.088039 -418.079760 -418.078816 -418.121174 30.554 -1740.033511 -1749.947526 -1759.430442 -1624.325872 29631 gdb_29632 Cn1c(=O)ccnc1N 2.41428 1.951590 1.087630 4.0879 75.27 -0.2183 -0.0233 0.1950 1049.0147 0.126961 -434.148292 -434.140460 -434.139516 -434.180378 30.111 -1629.238640 -1638.543971 -1647.433891 -1519.250117 29632 gdb_29633 Cc1cncc(=O)n1C 2.33021 1.914330 1.064970 4.6086 79.77 -0.2195 -0.0531 0.1664 1091.6297 0.136977 -418.072425 -418.064150 -418.063206 -418.105426 30.659 -1730.235586 -1740.152110 -1749.635027 -1614.443860 29633 gdb_29634 Cn1c(cncc1=O)N 2.35378 1.959870 1.078060 5.7656 77.42 -0.2039 -0.0403 0.1636 1055.9996 0.126236 -434.124773 -434.116834 -434.115889 -434.156952 30.451 -1614.480256 -1623.718443 -1632.607736 -1504.550091 29634 gdb_29635 Cc1ncnc(=O)n1C 2.45931 1.927670 1.095470 5.1450 73.07 -0.2591 -0.0584 0.2007 1053.2244 0.125380 -434.143509 -434.135262 -434.134318 -434.177058 29.566 -1626.237264 -1635.282179 -1644.172099 -1517.166787 29635 gdb_29636 Cn1c(ncnc1=O)N 2.48618 1.979230 1.110220 6.5683 70.12 -0.2457 -0.0352 0.2105 1016.7071 0.115067 -450.207273 -450.199392 -450.198448 -450.239624 29.314 -1517.645577 -1526.030979 -1534.327903 -1414.200718 29636 gdb_29637 Cc1ccnc(=O)n1C 2.39791 1.897200 1.073420 6.2065 78.78 -0.2271 -0.0494 0.1776 1086.0579 0.136910 -418.081226 -418.072853 -418.071909 -418.114991 30.603 -1735.758292 -1745.613321 -1755.096237 -1620.445984 29637 gdb_29638 Cn1c(ccnc1=O)N 2.42028 1.944260 1.086390 7.4856 75.86 -0.2140 -0.0295 0.1845 1050.2335 0.126337 -434.137939 -434.129958 -434.129013 -434.170253 30.504 -1622.742039 -1631.953871 -1640.843164 -1512.896589 29638 gdb_29639 CN1C(=N)OC(C)=C1C 2.31662 1.661980 0.985610 3.6617 81.66 -0.1772 0.0408 0.2180 1211.8047 0.158035 -419.250866 -419.240988 -419.240044 -419.286102 35.013 -1841.866299 -1852.554033 -1863.222941 -1714.106094 29639 gdb_29640 CN1C(=N)OC(C)=C1O 2.38780 1.667600 0.996870 3.3378 74.42 -0.1804 0.0401 0.2205 1161.9786 0.134395 -455.170505 -455.160915 -455.159970 -455.205050 33.870 -1655.105816 -1664.196539 -1673.678827 -1540.026940 29640 gdb_29641 CN1C(=N)OC(N)=C1C 2.35415 1.665930 0.992910 2.8573 77.58 -0.1785 0.0403 0.2188 1179.6738 0.147279 -435.297200 -435.287565 -435.286620 -435.331976 34.605 -1722.337130 -1732.288168 -1742.363452 -1600.665645 29641 gdb_29642 CN1C(=N)OC(N)=C1N 2.41132 1.673070 1.001640 3.5912 74.26 -0.1708 0.0534 0.2242 1148.8150 0.136971 -451.342388 -451.333150 -451.332206 -451.376162 33.969 -1602.088835 -1611.399814 -1620.882730 -1486.165960 29642 gdb_29643 CN1C(=N)OC(N)=C1O 2.45077 1.672590 1.005790 3.5505 70.06 -0.1756 0.0567 0.2324 1127.4601 0.124371 -471.220012 -471.210815 -471.209870 -471.255333 32.953 -1537.567732 -1546.015886 -1554.905179 -1429.353178 29643 gdb_29644 CN1C(=N)OC(O)=C1C 2.35194 1.682780 0.994840 2.7777 73.42 -0.1754 0.0491 0.2244 1156.3630 0.134473 -455.171754 -455.162189 -455.161245 -455.206356 33.887 -1655.889574 -1664.995985 -1674.478901 -1540.846467 29644 gdb_29645 CN1C(=N)OC(O)=C1N 2.39720 1.688610 1.002430 3.5483 69.85 -0.1713 0.0487 0.2200 1127.1771 0.123835 -471.214416 -471.205089 -471.204145 -471.248555 33.405 -1534.056192 -1542.422770 -1551.312690 -1425.099922 29645 gdb_29646 CN1C(=N)OC(O)=C1O 2.42578 1.693780 1.006410 3.5753 65.66 -0.1750 0.0411 0.2161 1105.4664 0.111241 -491.089744 -491.080556 -491.079612 -491.124131 32.537 -1468.094329 -1475.659577 -1483.956501 -1366.031245 29646 gdb_29647 Cc1c(n(c(=O)[nH]1)C)C 2.35599 1.610580 0.974090 4.0028 80.20 -0.1790 0.0484 0.2274 1216.6392 0.158835 -419.285935 -419.276127 -419.275183 -419.320282 35.161 -1863.872412 -1874.604071 -1885.272979 -1735.554352 29647 gdb_29648 Cc1c(n(c(=O)[nH]1)C)N 2.39736 1.620080 0.981720 4.7632 76.71 -0.1710 0.0551 0.2261 1187.2001 0.147700 -435.329486 -435.319624 -435.318680 -435.363952 35.069 -1742.596886 -1752.405479 -1762.481391 -1620.730873 29648 gdb_29649 Cc1c(n(c(=O)[nH]1)C)O 2.42045 1.619630 0.984970 3.6174 72.74 -0.1806 0.0467 0.2273 1166.8476 0.134957 -455.206190 -455.196507 -455.195563 -455.240482 34.191 -1677.498474 -1686.530839 -1696.013755 -1562.260839 29649 gdb_29650 Cc1c([nH]c(=O)n1C)N 2.37421 1.624690 0.979990 4.7397 76.23 -0.1721 0.0537 0.2258 1184.5236 0.147881 -435.328700 -435.319002 -435.318057 -435.362907 34.889 -1742.103663 -1752.015168 -1762.090453 -1620.075126 29650 gdb_29651 Cn1c(c([nH]c1=O)N)N 2.44564 1.621680 0.988710 4.1243 72.63 -0.1688 0.0609 0.2297 1154.4397 0.137029 -451.374166 -451.364574 -451.363629 -451.408329 34.535 -1622.029816 -1631.118657 -1640.600945 -1506.351042 29651 gdb_29652 Cn1c(c([nH]c1=O)N)O 2.47900 1.624920 0.993070 4.2635 68.49 -0.1738 0.0573 0.2311 1132.8127 0.124645 -471.252126 -471.242760 -471.241816 -471.286275 33.434 -1557.719556 -1566.061661 -1574.951581 -1448.769561 29652 gdb_29653 Cc1c([nH]c(=O)n1C)O 2.39308 1.623860 0.982140 3.5827 72.01 -0.1810 0.0457 0.2267 1161.8257 0.135024 -455.204917 -455.195365 -455.194421 -455.238977 34.110 -1676.699655 -1685.814224 -1695.297140 -1561.316438 29653 gdb_29654 Cn1c(c([nH]c1=O)O)N 2.43016 1.636100 0.989680 4.0129 68.42 -0.1722 0.0454 0.2176 1132.1165 0.124302 -471.247475 -471.238091 -471.237147 -471.281345 33.686 -1554.801012 -1563.131822 -1572.021742 -1445.675942 29654 gdb_29655 Cn1c(c([nH]c1=O)O)O 2.45071 1.643660 0.993420 4.0428 64.34 -0.1761 0.0383 0.2144 1110.8070 0.111771 -491.123384 -491.114228 -491.113284 -491.157049 32.785 -1489.203731 -1496.789060 -1505.085984 -1386.687586 29655 gdb_29656 Cc1c(oc(=O)n1C)C 2.33246 1.664080 0.989210 5.0282 76.09 -0.1992 0.0345 0.2337 1190.2614 0.146462 -439.160548 -439.151056 -439.150112 -439.194791 33.631 -1797.461880 -1807.503279 -1817.579191 -1675.816123 29656 gdb_29657 Cc1c(n(c(=O)o1)C)N 2.37192 1.675840 0.997150 5.6190 72.73 -0.1899 0.0433 0.2332 1160.6060 0.135554 -455.204165 -455.194766 -455.193822 -455.238275 33.369 -1676.227769 -1685.438346 -1694.921262 -1560.875927 29657 gdb_29658 Cc1c(oc(=O)n1C)N 2.37044 1.668110 0.996570 4.0398 72.05 -0.2011 0.0338 0.2348 1158.1625 0.135604 -455.206967 -455.197669 -455.196725 -455.240906 33.269 -1677.986049 -1687.260004 -1696.742920 -1562.526903 29658 gdb_29659 Cn1c(c(oc1=O)N)N 2.41936 1.679020 1.005120 4.7034 68.71 -0.1889 0.0465 0.2354 1127.5183 0.125115 -471.251915 -471.242909 -471.241965 -471.285443 32.717 -1557.587152 -1566.155160 -1575.045080 -1448.247474 29659 gdb_29660 Cn1c(c(oc1=O)N)O 2.44614 1.683700 1.009060 4.3624 64.72 -0.1948 0.0474 0.2422 1106.4340 0.112725 -491.129279 -491.120508 -491.119564 -491.162746 31.628 -1492.902897 -1500.729817 -1509.026741 -1390.262505 29660 gdb_29661 Cc1c(oc(=O)n1C)O 2.35939 1.689680 0.997660 3.6954 67.99 -0.1923 0.0479 0.2401 1135.3488 0.122731 -475.082250 -475.072903 -475.071959 -475.116471 32.622 -1611.995947 -1620.350602 -1629.240522 -1503.451323 29661 gdb_29662 Cn1c(c(oc1=O)O)N 2.39459 1.698880 1.005550 4.4517 64.40 -0.1890 0.0450 0.2340 1106.3991 0.111813 -491.124584 -491.115323 -491.114379 -491.158910 32.272 -1489.956742 -1497.476182 -1505.773106 -1387.855380 29662 gdb_29663 CN1C(=N)OC=C1C#C 3.41942 1.353340 0.975520 2.8185 79.01 -0.1946 -0.0220 0.1726 1140.1704 0.111619 -416.798635 -416.789922 -416.788978 -416.832841 31.348 -1558.772517 -1566.637087 -1574.934011 -1457.107901 29663 gdb_29664 CN1C(=N)OC=C1C#N 3.41576 1.359290 0.978430 1.5896 72.92 -0.2169 -0.0471 0.1699 1113.7721 0.101296 -432.900348 -432.891966 -432.891022 -432.934866 29.193 -1473.994168 -1481.177264 -1488.881192 -1378.902709 29664 gdb_29665 Cn1c(c[nH]c1=O)C#C 3.41328 1.347810 0.972190 2.9724 78.53 -0.1951 -0.0130 0.1821 1137.3250 0.112518 -416.838784 -416.830186 -416.829242 -416.872025 31.435 -1583.966375 -1591.903109 -1600.200033 -1481.696214 29665 gdb_29666 Cn1c(coc1=O)C#C 3.45052 1.354220 0.978540 4.2649 73.25 -0.2168 -0.0287 0.1881 1118.0486 0.100040 -436.707980 -436.699662 -436.698718 -436.741167 29.935 -1514.156627 -1521.380510 -1529.084438 -1418.590144 29666 gdb_29667 Cn1c(coc1=O)C#N 3.43861 1.360660 0.980950 0.4317 67.40 -0.2430 -0.0540 0.1890 1092.3961 0.089774 -452.808956 -452.801004 -452.800060 -452.841999 27.785 -1428.915804 -1435.480176 -1442.591108 -1339.636334 29667 gdb_29668 CN1C(=N)OC=C1C=O 3.20362 1.403310 0.981840 2.6004 73.94 -0.2116 -0.0655 0.1462 1122.5623 0.112478 -453.979688 -453.971351 -453.970407 -454.013174 29.694 -1535.709051 -1543.808937 -1552.105861 -1433.336605 29668 gdb_29669 Cn1c(c[nH]c1=O)C=O 3.18843 1.412190 0.984730 3.8138 73.15 -0.2155 -0.0538 0.1616 1113.8801 0.113412 -454.021573 -454.013313 -454.012368 -454.054721 29.609 -1561.992265 -1570.140470 -1578.436766 -1459.407721 29669 gdb_29670 Cn1c(coc1=O)C=O 3.22809 1.417440 0.991070 2.5685 67.74 -0.2368 -0.0710 0.1658 1094.5678 0.100734 -473.888600 -473.880531 -473.879587 -473.921739 28.372 -1490.821449 -1498.200955 -1505.904883 -1394.968822 29670 gdb_29671 CN1C(=O)NC=CC1=N 2.36541 1.987340 1.087260 3.9575 75.01 -0.2267 -0.0260 0.2007 1048.9562 0.127323 -434.144299 -434.136433 -434.135489 -434.176742 29.673 -1626.732996 -1636.016992 -1644.906912 -1516.968495 29671 gdb_29672 CN1C(=O)OC=CC1=N 2.40288 2.001910 1.099540 3.3673 70.52 -0.2527 -0.0392 0.2135 1026.5904 0.114397 -454.010002 -454.002283 -454.001339 -454.042515 28.510 -1554.731359 -1563.219045 -1571.515969 -1451.748347 29672 gdb_29673 CN1C(=N)NC=CC1=O 2.35739 1.985890 1.085150 4.9907 75.05 -0.2270 -0.0299 0.1971 1050.4318 0.126819 -434.136462 -434.128502 -434.127557 -434.168940 30.063 -1621.815208 -1631.040218 -1639.929511 -1512.072669 29673 gdb_29674 CN1C(=N)NC=NC1=O 2.42906 2.009890 1.107430 5.4817 70.38 -0.2513 -0.0423 0.2091 1018.5625 0.115233 -450.195049 -450.187234 -450.186290 -450.227681 28.757 -1509.974907 -1518.401725 -1526.698649 -1406.706378 29674 gdb_29675 CN1C(=N)OC=CC1=N 2.38559 1.993210 1.093300 3.2579 76.05 -0.2353 -0.0328 0.2025 1048.0240 0.126286 -434.102492 -434.094502 -434.093558 -434.135498 29.705 -1600.498728 -1609.704912 -1618.594832 -1491.087513 29675 gdb_29676 CN1C(=N)OC=CC1=O 2.39577 1.997510 1.096750 2.8322 70.55 -0.2486 -0.0440 0.2046 1027.9139 0.114060 -454.005867 -453.998110 -453.997166 -454.038375 28.716 -1552.136609 -1560.600450 -1568.897374 -1449.150459 29676 gdb_29677 CN1C(=N)OC=NC1=N 2.45287 2.017860 1.114810 2.3121 71.66 -0.2450 -0.0455 0.1995 1016.6483 0.114682 -450.165915 -450.158004 -450.157060 -450.199341 28.564 -1491.693059 -1500.059637 -1508.356561 -1388.922773 29677 gdb_29678 CN1C(=N)OC=NC1=O 2.46180 2.026180 1.119190 3.1100 66.02 -0.2667 -0.0574 0.2093 996.6315 0.102400 -470.065871 -470.058209 -470.057265 -470.098558 27.592 -1441.185488 -1448.819762 -1456.523690 -1344.689036 29678 gdb_29679 Cn1c(=O)cc[nH]c1=O 2.37379 1.989140 1.089620 3.6816 69.62 -0.2477 -0.0374 0.2103 1029.6836 0.114872 -454.047912 -454.040094 -454.039150 -454.080581 28.755 -1578.520225 -1586.945788 -1595.242712 -1475.635104 29679 gdb_29680 CN1C(=O)NC=NC1=N 2.43175 2.011970 1.108600 3.1173 70.52 -0.2456 -0.0387 0.2069 1017.2445 0.115743 -450.205196 -450.197470 -450.196526 -450.237713 28.449 -1516.342241 -1524.824907 -1533.121831 -1413.001548 29680 gdb_29681 Cn1c(=O)[nH]cnc1=O 2.44244 2.014630 1.111680 3.7383 65.05 -0.2753 -0.0506 0.2247 998.2711 0.103156 -470.105219 -470.097491 -470.096547 -470.138269 27.544 -1465.876712 -1473.469571 -1481.173499 -1369.608046 29681 gdb_29682 Cn1c(=O)ccoc1=O 2.40702 2.007080 1.102020 2.0089 65.25 -0.2778 -0.0522 0.2256 1007.4569 0.101917 -473.912280 -473.904631 -473.903686 -473.944845 27.659 -1505.680863 -1513.323922 -1521.027223 -1409.468045 29682 gdb_29683 CN1C(=O)OC=NC1=N 2.46409 2.030260 1.120890 1.4629 66.18 -0.2671 -0.0525 0.2146 995.5637 0.102800 -470.072730 -470.065126 -470.064182 -470.105322 27.404 -1445.489572 -1453.160242 -1460.864170 -1348.933507 29683 gdb_29684 Cn1c(=O)ncoc1=O 2.47195 2.035630 1.124210 1.1651 60.80 -0.2946 -0.0661 0.2286 976.6341 0.090215 -489.971417 -489.963843 -489.962899 -490.004262 26.568 -1394.185691 -1400.986634 -1408.097566 -1304.525950 29684 gdb_29685 Cc1cc(n(c1C)C)C 2.33629 1.512080 0.939440 1.8564 92.66 -0.1793 0.0524 0.2317 1316.4567 0.192730 -367.268936 -367.258224 -367.257279 -367.305616 37.934 -2138.142791 -2150.974095 -2163.421364 -1991.796397 29685 gdb_29686 Cc1cc(n(c1N)C)C 2.40791 1.506340 0.947740 1.0770 88.63 -0.1806 0.0565 0.2371 1286.3598 0.181865 -383.315939 -383.305403 -383.304459 -383.351622 37.667 -2019.033425 -2031.085991 -2042.940891 -1878.438779 29686 gdb_29687 Cc1cc(n(c1O)C)C 2.43059 1.516550 0.950580 0.8837 84.69 -0.1676 0.0600 0.2277 1264.4253 0.169065 -403.193668 -403.183111 -403.182166 -403.229453 37.032 -1954.578211 -1965.729046 -1976.990322 -1820.785134 29687 gdb_29688 Cc1cc(c(n1C)C)N 2.38055 1.515760 0.945170 1.5733 88.98 -0.1666 0.0513 0.2179 1282.7465 0.181803 -383.312442 -383.301832 -383.300888 -383.348318 37.749 -2016.839026 -2028.845156 -2040.700056 -1876.365489 29688 gdb_29689 Cc1cc(c(n1C)O)N 2.44595 1.528420 0.955900 1.2584 81.08 -0.1618 0.0550 0.2168 1230.8084 0.158527 -419.235745 -419.225630 -419.224685 -419.270417 36.538 -1832.377736 -1842.916749 -1853.585030 -1704.263616 29689 gdb_29690 Cc1cc(c(n1C)C)O 2.38474 1.525750 0.947060 1.7669 84.87 -0.1693 0.0500 0.2192 1258.2289 0.169203 -403.191645 -403.181212 -403.180268 -403.227218 37.002 -1953.308760 -1964.537406 -1975.799310 -1819.382652 29690 gdb_29691 Cc1cc(c(n1C)N)O 2.43492 1.527760 0.954700 0.6351 80.61 -0.1708 0.0550 0.2258 1228.8104 0.158477 -419.237694 -419.227452 -419.226508 -419.272835 36.612 -1833.600751 -1844.060071 -1854.728979 -1705.780933 29691 gdb_29692 Cc1cc(c(n1C)O)O 2.48671 1.524460 0.958400 1.3150 76.50 -0.1652 0.0587 0.2239 1206.8716 0.145959 -439.113783 -439.103820 -439.102876 -439.148528 35.704 -1768.116422 -1777.862264 -1787.938176 -1646.785674 29692 gdb_29693 Cc1c(n(c(n1)C)C)O 2.36867 1.597870 0.971610 2.6342 80.33 -0.1829 0.0498 0.2327 1227.7319 0.157636 -419.258475 -419.248071 -419.247127 -419.294461 35.843 -1846.641015 -1856.998679 -1867.667587 -1719.351442 29693 gdb_29694 Cc1nc(c(n1C)O)N 2.44297 1.592200 0.980770 1.6588 76.19 -0.1822 0.0485 0.2307 1192.9397 0.147808 -435.307004 -435.297273 -435.296328 -435.341734 34.733 -1728.489228 -1738.380025 -1748.455310 -1606.788878 29694 gdb_29695 Cc1c(nc(n1C)C)O 2.32699 1.614120 0.970390 3.0463 80.43 -0.1805 0.0369 0.2174 1220.8244 0.158550 -419.264605 -419.254700 -419.253756 -419.299352 35.299 -1850.487645 -1861.158436 -1871.827344 -1722.420589 29695 gdb_29696 Cc1nc(c(n1C)N)O 2.36801 1.618520 0.978190 1.9766 76.16 -0.1824 0.0407 0.2232 1191.3820 0.147727 -435.310098 -435.300339 -435.299395 -435.344647 34.932 -1730.430741 -1740.303968 -1750.379880 -1608.616811 29696 gdb_29697 Cc1nc(c(n1C)O)O 2.38576 1.629130 0.980070 1.9418 72.53 -0.1700 0.0431 0.2131 1170.0463 0.134483 -455.184203 -455.174214 -455.173270 -455.219294 34.683 -1663.701434 -1672.541781 -1682.024697 -1548.965178 29697 gdb_29698 Cc1cc(n(c1C)C)N 2.37147 1.520060 0.946250 1.4371 88.71 -0.1720 0.0590 0.2310 1282.9684 0.181932 -383.314782 -383.304282 -383.303338 -383.350290 37.646 -2018.307397 -2030.382553 -2042.237453 -1877.602937 29698 gdb_29699 Cc1cc(n(c1O)C)N 2.44056 1.532190 0.956840 0.4456 80.66 -0.1647 0.0616 0.2263 1232.2972 0.158139 -419.238552 -419.228063 -419.227119 -419.274502 36.768 -1834.139154 -1844.443479 -1855.112387 -1706.826990 29699 gdb_29700 Cc1c(cc(n1C)N)N 2.40933 1.526320 0.951950 1.2672 84.99 -0.1617 0.0577 0.2193 1249.4479 0.171026 -399.358253 -399.347835 -399.346890 -399.393429 37.467 -1896.981670 -1908.219101 -1919.480378 -1762.446250 29700 gdb_29701 Cn1c(cc(c1O)N)N 2.46252 1.543190 0.962260 1.1951 77.29 -0.1574 0.0597 0.2171 1198.2987 0.147687 -435.280523 -435.270513 -435.269569 -435.315024 36.267 -1711.872162 -1721.587884 -1731.663796 -1590.028112 29701 gdb_29702 Cc1c(cc(n1C)N)O 2.41569 1.534620 0.953670 2.0667 80.88 -0.1655 0.0558 0.2213 1225.4035 0.158392 -419.237323 -419.227040 -419.226096 -419.272348 36.706 -1833.367945 -1843.801537 -1854.470445 -1705.475336 29702 gdb_29703 Cn1c(cc(c1N)O)N 2.45722 1.542610 0.960880 1.6309 76.78 -0.1600 0.0643 0.2244 1195.8509 0.147540 -435.282212 -435.272040 -435.271096 -435.316996 36.483 -1712.932025 -1722.546090 -1732.622002 -1591.265560 29703 gdb_29704 Cn1c(cc(c1O)O)N 2.49490 1.539280 0.964510 1.7416 72.54 -0.1652 0.0587 0.2238 1175.4351 0.135081 -455.158551 -455.148690 -455.147746 -455.193203 35.429 -1647.604573 -1656.525241 -1666.008157 -1532.592841 29704 gdb_29705 Cc1c(nc(n1C)N)O 2.36246 1.628460 0.978380 2.9158 76.56 -0.1703 0.0494 0.2196 1186.8010 0.148013 -435.313709 -435.304100 -435.303155 -435.347675 34.887 -1732.696676 -1742.664029 -1752.739314 -1610.516909 29705 gdb_29706 Cn1c(c(nc1N)O)N 2.38639 1.642110 0.985780 2.0494 72.36 -0.1691 0.0565 0.2256 1157.5339 0.137153 -451.358957 -451.349470 -451.348526 -451.392789 34.620 -1612.486032 -1621.640761 -1631.123677 -1496.599552 29706 gdb_29707 Cn1c(c(nc1N)O)O 2.41013 1.647650 0.987780 1.7554 68.53 -0.1612 0.0544 0.2156 1136.6561 0.123941 -471.232213 -471.222463 -471.221519 -471.266548 34.308 -1545.223970 -1553.325111 -1562.215031 -1436.390691 29707 gdb_29708 Cc1cc(n(c1C)C)O 2.38707 1.531110 0.949350 0.9269 84.23 -0.1684 0.0666 0.2350 1257.2309 0.169141 -403.193701 -403.183221 -403.182276 -403.229428 37.045 -1954.598919 -1965.798072 -1977.059348 -1820.769447 29708 gdb_29709 Cc1cc(n(c1N)C)O 2.45093 1.527570 0.957100 0.2858 80.40 -0.1692 0.0670 0.2363 1228.1903 0.158378 -419.239691 -419.229432 -419.228488 -419.274831 36.740 -1834.853886 -1845.302539 -1855.971447 -1707.033440 29709 gdb_29710 Cc1cc(n(c1O)C)O 2.47170 1.533670 0.960440 1.4428 76.41 -0.1687 0.0605 0.2292 1206.6121 0.145628 -439.116222 -439.106086 -439.105142 -439.151191 35.959 -1769.646916 -1779.284199 -1789.360111 -1648.456730 29710 gdb_29711 Cc1c(cc(n1C)O)N 2.40578 1.546910 0.954270 1.1023 80.70 -0.1554 0.0697 0.2250 1223.7820 0.158246 -419.236855 -419.226499 -419.225554 -419.272055 36.890 -1833.074271 -1843.462055 -1854.130335 -1705.291476 29711 gdb_29712 Cn1c(cc(c1O)N)O 2.48467 1.550210 0.964690 0.5961 72.71 -0.1557 0.0610 0.2167 1173.5890 0.135037 -455.158700 -455.148806 -455.147861 -455.193365 35.540 -1647.698072 -1656.598032 -1666.080321 -1532.694498 29712 gdb_29713 Cc1c(cc(n1C)O)O 2.42976 1.546320 0.956270 1.8557 76.34 -0.1610 0.0665 0.2275 1200.1201 0.145324 -439.115991 -439.105476 -439.104532 -439.152701 36.223 -1769.501961 -1778.901419 -1788.977331 -1649.404269 29713 gdb_29714 Cn1c(cc(c1N)O)O 2.47354 1.549600 0.963390 1.4759 72.32 -0.1622 0.0697 0.2319 1171.8165 0.134856 -455.160878 -455.150802 -455.149858 -455.195735 35.788 -1649.064787 -1657.850540 -1667.333456 -1534.181694 29714 gdb_29715 Cn1c(cc(c1O)O)O 2.52011 1.548410 0.967150 1.6204 68.03 -0.1564 0.0627 0.2191 1149.7273 0.122234 -475.035535 -475.025657 -475.024713 -475.070321 34.941 -1582.681864 -1590.703312 -1599.593232 -1474.491783 29715 gdb_29716 Cc1c(n(c(n1)O)C)C 2.34159 1.613490 0.972640 2.2542 79.66 -0.1863 0.0573 0.2436 1220.1831 0.158636 -419.267425 -419.257541 -419.256597 -419.302143 35.229 -1852.257221 -1862.941189 -1873.610097 -1724.171966 29716 gdb_29717 Cc1c(n(c(n1)O)C)N 2.38822 1.614760 0.980240 1.8290 75.77 -0.1874 0.0575 0.2449 1191.4757 0.147707 -435.312847 -435.303043 -435.302099 -435.347635 34.964 -1732.155763 -1742.000752 -1752.076664 -1610.491808 29717 gdb_29718 Cc1c(n(c(n1)O)C)O 2.40533 1.621790 0.983360 2.3664 72.06 -0.1872 0.0527 0.2400 1170.2373 0.134992 -455.188482 -455.178845 -455.177901 -455.223029 34.118 -1666.386545 -1675.447775 -1684.930691 -1551.308925 29718 gdb_29719 Cc1c(nc(n1C)O)N 2.36069 1.631750 0.978540 1.8738 76.05 -0.1667 0.0590 0.2257 1187.0499 0.147745 -435.313928 -435.304076 -435.303132 -435.348572 35.049 -1732.834101 -1742.648969 -1752.724881 -1611.079784 29719 gdb_29720 Cn1c(c(nc1O)N)N 2.43096 1.623280 0.987670 1.2935 71.98 -0.1759 0.0641 0.2400 1157.6874 0.137347 -451.358331 -451.348852 -451.347908 -451.392318 34.287 -1612.093211 -1621.252960 -1630.735876 -1496.303996 29720 gdb_29721 Cn1c(c(nc1O)N)O 2.40643 1.648170 0.988480 1.5103 68.44 -0.1656 0.0579 0.2235 1137.1956 0.124347 -471.234018 -471.224563 -471.223618 -471.268383 33.778 -1546.356624 -1554.642880 -1563.532172 -1437.542170 29721 gdb_29722 Cc1c(nc(n1C)O)O 2.36999 1.641400 0.981700 1.8859 71.90 -0.1746 0.0580 0.2326 1162.9122 0.135503 -455.195263 -455.185786 -455.184842 -455.229484 33.924 -1670.641684 -1679.803315 -1689.286231 -1555.359495 29722 gdb_29723 Cn1c(c(nc1O)O)N 2.39872 1.650260 0.988920 0.6936 67.87 -0.1762 0.0597 0.2359 1134.5421 0.124810 -471.240039 -471.230786 -471.229841 -471.273958 33.507 -1550.134855 -1558.547868 -1567.437161 -1441.040533 29723 gdb_29724 Cn1c(c(nc1O)O)O 2.40498 1.660650 0.991080 1.9823 64.10 -0.1744 0.0565 0.2309 1114.0214 0.111719 -491.112689 -491.103379 -491.102435 -491.147571 32.901 -1482.492523 -1489.981215 -1498.278139 -1380.740056 29724 gdb_29725 Cc1ccc(n1C)C#C 3.30835 1.309390 0.949250 2.0985 92.69 -0.1908 0.0045 0.1953 1225.2476 0.146671 -364.830174 -364.820858 -364.819914 -364.864291 34.195 -1863.500927 -1873.654023 -1883.729935 -1742.288151 29725 gdb_29726 Cc1ccc(n1C)C#N 3.29796 1.320850 0.954400 4.9530 85.52 -0.2195 -0.0169 0.2026 1195.5166 0.136736 -380.936758 -380.927866 -380.926922 -380.970785 31.784 -1781.779175 -1791.309154 -1800.792070 -1666.887297 29726 gdb_29727 Cc1cnc(n1C)C#C 3.37742 1.327430 0.964420 4.1107 87.72 -0.2079 -0.0101 0.1978 1196.0208 0.135443 -380.887208 -380.878160 -380.877216 -380.920975 32.786 -1750.686104 -1760.118192 -1769.601108 -1635.631074 29727 gdb_29728 Cc1cnc(n1C)C#N 3.36550 1.339540 0.969820 6.2638 80.90 -0.2364 -0.0333 0.2032 1166.8362 0.125283 -396.991235 -396.982573 -396.981629 -397.024843 30.579 -1667.359811 -1676.144937 -1685.034857 -1558.582381 29728 gdb_29729 Cc1ncc(n1C)C#C 3.40335 1.312220 0.958440 3.4032 87.13 -0.2080 -0.0058 0.2022 1200.0081 0.135258 -380.891750 -380.882507 -380.881563 -380.926768 32.935 -1753.536250 -1762.845973 -1772.328889 -1639.266234 29729 gdb_29730 Cc1ncc(n1C)C#N 3.39254 1.322580 0.963100 4.4249 80.23 -0.2387 -0.0282 0.2105 1171.0703 0.125253 -396.996535 -396.987737 -396.986793 -397.030904 30.608 -1670.685609 -1679.385394 -1688.275314 -1562.385713 29730 gdb_29731 Cn1c(ccc1N)C#C 3.34191 1.324200 0.956330 2.6842 89.49 -0.1763 0.0113 0.1875 1191.1018 0.135841 -380.876122 -380.866963 -380.866019 -380.909754 34.025 -1743.729539 -1753.091974 -1762.574890 -1628.589795 29731 gdb_29732 Cn1c(ccc1N)C#N 3.33315 1.336000 0.961370 5.9522 82.60 -0.2002 -0.0087 0.1915 1161.3900 0.125950 -396.983449 -396.974760 -396.973816 -397.016841 31.598 -1662.474026 -1671.242210 -1680.132130 -1553.561054 29732 gdb_29733 Cn1c(cnc1C#C)N 3.40651 1.343530 0.971880 4.3220 84.68 -0.1930 -0.0044 0.1886 1161.7658 0.124571 -396.932312 -396.923414 -396.922470 -396.965749 32.586 -1630.385099 -1639.022133 -1647.912053 -1521.500365 29733 gdb_29734 Cn1c(cnc1C#N)N 3.39594 1.356370 0.977310 7.0213 78.20 -0.2166 -0.0265 0.1901 1132.4768 0.114435 -413.037007 -413.028531 -413.027586 -413.070196 30.376 -1547.477982 -1555.490645 -1563.786941 -1444.815000 29734 gdb_29735 Cn1c(cnc1N)C#N 3.43651 1.338030 0.970430 5.2475 77.24 -0.2176 -0.0191 0.1985 1136.7409 0.114808 -413.047798 -413.039364 -413.038420 -413.081034 30.243 -1554.249432 -1562.288450 -1570.585374 -1451.615942 29735 gdb_29736 Cn1c(ccc1O)C#C 3.35480 1.330940 0.958650 1.9505 84.58 -0.1809 0.0112 0.1921 1167.6799 0.123129 -400.754764 -400.745654 -400.744710 -400.789019 33.214 -1679.847241 -1688.351870 -1697.241790 -1571.835999 29736 gdb_29737 Cn1c(ccc1O)C#N 3.34606 1.342380 0.963850 5.5655 77.70 -0.2085 -0.0103 0.1982 1138.3079 0.113330 -416.861552 -416.852954 -416.852010 -416.895448 30.666 -1598.253500 -1606.190234 -1614.487158 -1496.394357 29737 gdb_29738 Cn1c(cnc1C#C)O 3.41830 1.351310 0.974400 3.4697 79.96 -0.1980 -0.0053 0.1926 1138.0082 0.111904 -416.809928 -416.801126 -416.800182 -416.843691 31.739 -1565.858976 -1573.667698 -1581.964622 -1463.916374 29738 gdb_29739 Cn1c(cnc1C#N)O 3.40790 1.363610 0.979930 6.3573 73.42 -0.2255 -0.0287 0.1968 1109.1607 0.101813 -432.914111 -432.905737 -432.904793 -432.947692 29.431 -1482.630575 -1489.818690 -1497.522618 -1386.951140 29739 gdb_29740 Cn1c(cnc1O)C#C 3.47346 1.333270 0.969340 2.1678 78.70 -0.2001 -0.0017 0.1984 1141.7893 0.112429 -416.823166 -416.814456 -416.813512 -416.857371 31.392 -1574.165940 -1582.032393 -1590.329317 -1472.500697 29740 gdb_29741 Cn1c(cnc1O)C#N 3.46607 1.341920 0.973320 4.2100 72.26 -0.2297 -0.0248 0.2049 1113.9680 0.102420 -432.928124 -432.919843 -432.918899 -432.962347 28.996 -1491.423858 -1498.670332 -1506.374260 -1396.147284 29741 gdb_29742 Cc1ccc(n1C)C=O 3.32858 1.236020 0.911630 5.1859 86.70 -0.2151 -0.0390 0.1761 1256.0750 0.147476 -402.007871 -401.998833 -401.997889 -402.041808 32.482 -1838.331541 -1848.658457 -1858.734369 -1716.749790 29742 gdb_29743 Cc1cnc(n1C)C=O 3.39344 1.251740 0.925050 6.8194 82.23 -0.2308 -0.0537 0.1771 1228.4109 0.135854 -418.060106 -418.051193 -418.050248 -418.094098 31.361 -1722.505302 -1732.021476 -1741.503765 -1607.335438 29743 gdb_29744 Cc1ncc(n1C)C=O 3.38416 1.246070 0.921270 5.3947 80.87 -0.2339 -0.0503 0.1836 1230.1385 0.136015 -418.067891 -418.058987 -418.058042 -418.101762 31.334 -1727.390460 -1736.912282 -1746.394570 -1612.144667 29744 gdb_29745 Cn1c(ccc1N)C=O 3.36303 1.247700 0.917660 5.9978 83.99 -0.1981 -0.0308 0.1673 1221.1969 0.136774 -418.055679 -418.046898 -418.045954 -418.089014 32.183 -1719.727320 -1729.326325 -1738.809241 -1604.145182 29745 gdb_29746 Cn1c(cnc1C=O)N 3.43081 1.263320 0.931320 7.3121 79.68 -0.2144 -0.0469 0.1675 1193.6287 0.125127 -434.106984 -434.098348 -434.097404 -434.140304 31.036 -1603.317498 -1612.118312 -1621.008232 -1494.103322 29746 gdb_29747 Cn1c(ccc1O)C=O 3.37350 1.255070 0.920060 5.3353 78.79 -0.2044 -0.0326 0.1718 1196.2918 0.124109 -437.934704 -437.926016 -437.925072 -437.968165 31.323 -1656.085357 -1664.854168 -1673.744088 -1547.319850 29747 gdb_29748 Cn1c(cnc1C=O)O 3.43928 1.271390 0.933730 6.5809 74.70 -0.2204 -0.0490 0.1713 1168.6308 0.112447 -453.984778 -453.976240 -453.975296 -454.018230 30.181 -1538.903072 -1546.876828 -1555.173752 -1436.509291 29748 gdb_29749 Cn1c(cnc1O)C=O 3.43304 1.267020 0.930910 4.6530 72.92 -0.2248 -0.0459 0.1789 1170.2699 0.113184 -454.001147 -453.992805 -453.991861 -454.034354 29.678 -1549.174766 -1557.271515 -1565.568439 -1446.627246 29749 gdb_29750 CC1C(C)C2=CC=CN12 2.96241 1.486150 1.079840 2.1907 87.07 -0.1939 0.0541 0.2479 1162.6876 0.172162 -366.026218 -366.017776 -366.016832 -366.059268 32.496 -1986.177682 -1998.656326 -2009.918230 -1850.924392 29750 gdb_29751 CC1C(C)C2=CN=CN12 3.00906 1.485120 1.093580 4.3107 82.22 -0.2122 0.0433 0.2555 1134.4767 0.161076 -382.082937 -382.074721 -382.073777 -382.115808 31.081 -1873.165193 -1884.896474 -1895.565382 -1744.176953 29751 gdb_29752 CC1C(C)C2=NC=CN12 2.99400 1.515050 1.098540 3.8732 82.12 -0.2127 0.0423 0.2549 1131.2741 0.160854 -382.084599 -382.076343 -382.075399 -382.117543 31.248 -1874.208113 -1885.914294 -1896.583202 -1745.265681 29752 gdb_29753 CC1C(O)C2=CC=CN12 3.07213 1.487370 1.089080 1.5781 80.10 -0.2067 0.0344 0.2411 1111.9496 0.148898 -401.952753 -401.944662 -401.943718 -401.985438 31.048 -1803.744500 -1814.665667 -1824.741579 -1681.377108 29753 gdb_29754 CC1C(O)C2=CN=CN12 3.12621 1.484770 1.102100 3.0857 75.19 -0.2251 0.0251 0.2502 1084.5523 0.137718 -418.008498 -418.000599 -417.999655 -418.041093 29.682 -1690.120818 -1700.273286 -1709.756202 -1574.074324 29754 gdb_29755 CC1C(O)C2=NC=CN12 3.10447 1.516490 1.109560 3.6279 75.20 -0.2244 0.0211 0.2456 1080.6486 0.137407 -418.009279 -418.001317 -418.000373 -418.041942 29.900 -1690.610902 -1700.723838 -1710.206754 -1574.607079 29755 gdb_29756 CC1C2C1C1=CC=CN21 4.62768 1.236270 1.131670 2.0765 83.78 -0.1964 0.0243 0.2207 1126.5031 0.149590 -364.785170 -364.777941 -364.776996 -364.816638 29.038 -1835.260512 -1846.723219 -1856.798503 -1712.385465 29756 gdb_29757 CC1C2C1C1=CN=CN21 5.04015 1.204080 1.101850 4.2613 79.38 -0.2137 0.0168 0.2305 1121.4517 0.138243 -380.840945 -380.833841 -380.832897 -380.872465 27.840 -1721.655655 -1732.307620 -1741.790536 -1605.190612 29757 gdb_29758 CC1C2C1C1=NC=CN21 4.69237 1.262840 1.161040 3.7006 78.56 -0.2160 0.0092 0.2252 1089.9754 0.138197 -380.842617 -380.835575 -380.834631 -380.873979 27.805 -1722.704850 -1733.395721 -1742.878637 -1606.140661 29758 gdb_29759 OC1C2C1C1=CC=CN21 4.74693 1.244120 1.135950 2.1936 76.07 -0.2009 0.0232 0.2242 1067.5312 0.125921 -400.705809 -400.698890 -400.697945 -400.736967 27.827 -1649.127537 -1659.007039 -1667.896332 -1539.172900 29759 gdb_29760 OC1C2C1C1=CN=CN21 5.14848 1.214460 1.110020 3.8562 71.72 -0.2181 0.0152 0.2332 1059.6407 0.114599 -416.761236 -416.754468 -416.753524 -416.792397 26.589 -1535.304307 -1544.389383 -1552.686307 -1431.728927 29760 gdb_29761 OC1C2C1C1=NC=CN21 4.79930 1.274550 1.168910 2.5444 71.05 -0.2190 0.0075 0.2266 1029.7115 0.114509 -416.763381 -416.756638 -416.755694 -416.794450 26.605 -1536.650314 -1545.751077 -1554.048001 -1433.017203 29761 gdb_29762 Cc1cn(cc1C#C)C 2.96070 1.234990 0.881200 2.8858 91.01 -0.1995 0.0177 0.2172 1313.4416 0.146472 -364.827663 -364.818151 -364.817207 -364.862197 34.516 -1861.925252 -1871.955356 -1882.031268 -1740.974147 29762 gdb_29763 Cc1cn(cc1C#N)C 2.94109 1.244610 0.884250 6.5140 84.30 -0.2270 -0.0025 0.2245 1285.0735 0.136561 -380.936533 -380.927423 -380.926479 -380.971229 32.070 -1781.637986 -1791.031168 -1800.514084 -1667.165911 29763 gdb_29764 Cn1cc(c(c1)N)C#C 3.11627 1.232510 0.889160 2.6716 88.36 -0.1817 0.0203 0.2019 1279.4993 0.135616 -380.872936 -380.863579 -380.862635 -380.907676 34.417 -1741.730296 -1750.968483 -1760.451399 -1627.285832 29764 gdb_29765 Cn1cc(c(c1)N)C#N 3.08926 1.243520 0.892510 6.2511 81.61 -0.1991 0.0003 0.1994 1250.8528 0.125766 -396.981752 -396.972898 -396.971954 -397.015782 32.006 -1661.409144 -1670.073788 -1678.963708 -1552.896522 29765 gdb_29766 Cn1cc(c(c1)O)C#C 3.22508 1.226770 0.893740 2.4518 84.08 -0.1971 0.0125 0.2097 1255.9393 0.123330 -400.751627 -400.742620 -400.741675 -400.785908 33.125 -1677.878745 -1686.448008 -1695.337300 -1569.883818 29766 gdb_29767 Cn1cc(c(c1)O)C#N 3.16485 1.240160 0.896060 5.6659 77.27 -0.2163 -0.0079 0.2084 1228.7749 0.113414 -416.859005 -416.850452 -416.849508 -416.892777 30.729 -1596.655235 -1604.620207 -1612.917131 -1494.718280 29767 gdb_29768 Cc1cn(c(c1C)C)C 2.36246 1.483320 0.932310 1.7567 92.19 -0.1839 0.0563 0.2402 1324.6875 0.192685 -367.268314 -367.257627 -367.256683 -367.303991 38.086 -2137.752481 -2150.599472 -2163.047368 -1990.776695 29768 gdb_29769 Cc1cn(c(c1C)N)C 2.36834 1.502310 0.939540 1.2274 88.53 -0.1820 0.0567 0.2387 1294.7660 0.181734 -383.314669 -383.304032 -383.303087 -383.350395 37.829 -2018.236489 -2030.225676 -2042.079948 -1877.668825 29769 gdb_29770 Cc1cn(c(c1C)O)C 2.41314 1.503730 0.942920 0.8564 84.24 -0.1720 0.0586 0.2305 1271.9120 0.168883 -403.192806 -403.182164 -403.181219 -403.228709 37.236 -1954.037298 -1965.134795 -1976.396071 -1820.318268 29770 gdb_29771 Cc1cn(c(c1N)C)C 2.36533 1.502910 0.939570 1.3242 88.37 -0.1841 0.0562 0.2403 1294.8053 0.181657 -383.312096 -383.301373 -383.300429 -383.348407 37.776 -2016.621908 -2028.557129 -2040.412029 -1876.421337 29771 gdb_29772 Cc1cn(c(c1N)O)C 2.38784 1.539200 0.951860 0.4223 80.32 -0.1705 0.0644 0.2348 1240.5237 0.158980 -419.239212 -419.229190 -419.228245 -419.274063 36.152 -1834.553309 -1845.150681 -1855.818962 -1706.551514 29772 gdb_29773 Cc1cn(c(c1O)C)C 2.40122 1.506500 0.942050 1.5815 84.90 -0.1740 0.0546 0.2286 1272.3498 0.168918 -403.191391 -403.180722 -403.179777 -403.227380 37.192 -1953.149373 -1964.229927 -1975.491203 -1819.484308 29773 gdb_29774 Cc1cn(c(c1O)N)C 2.42423 1.516710 0.948620 0.5071 80.93 -0.1740 0.0548 0.2288 1243.4172 0.158252 -419.236438 -419.225970 -419.225025 -419.272014 36.795 -1832.812599 -1843.130102 -1853.798383 -1705.265748 29774 gdb_29775 Cc1cn(c(c1O)O)C 2.43283 1.529410 0.952490 1.1991 76.52 -0.1708 0.0605 0.2313 1220.8050 0.145837 -439.113267 -439.103182 -439.102238 -439.148129 35.889 -1767.792627 -1777.461913 -1787.537825 -1646.535298 29775 gdb_29776 Cc1c(n(cc1N)C)C 2.39461 1.496560 0.938540 1.8183 88.72 -0.1660 0.0586 0.2245 1289.4746 0.181587 -383.311769 -383.301031 -383.300087 -383.348338 38.018 -2016.416713 -2028.342521 -2040.197421 -1876.378039 29776 gdb_29777 Cc1c(cn(c1N)C)N 2.39705 1.517090 0.945910 0.9837 85.28 -0.1661 0.0588 0.2249 1259.6681 0.170947 -399.358163 -399.347685 -399.346741 -399.393530 37.655 -1896.925194 -1908.124975 -1919.386879 -1762.509629 29777 gdb_29778 Cc1c(cn(c1O)C)N 2.44193 1.519100 0.949390 1.0319 80.83 -0.1607 0.0582 0.2189 1236.8821 0.158035 -419.236292 -419.225760 -419.224816 -419.271910 37.108 -1832.720983 -1842.998326 -1853.667234 -1705.200487 29778 gdb_29779 Cc1c(c(cn1C)N)N 2.42662 1.509410 0.946950 1.8948 85.38 -0.1629 0.0540 0.2170 1257.5293 0.171174 -399.355807 -399.345457 -399.344513 -399.390914 37.473 -1895.446783 -1906.726885 -1917.988789 -1760.868065 29779 gdb_29780 Cn1cc(c(c1O)N)N 2.47480 1.526130 0.956270 1.6565 77.71 -0.1674 0.0542 0.2217 1207.2825 0.147538 -435.278398 -435.268171 -435.267227 -435.314810 36.349 -1710.538706 -1720.118258 -1730.194170 -1589.893825 29780 gdb_29781 Cc1c(c(cn1C)N)O 2.48129 1.498050 0.949910 2.9369 80.80 -0.1727 0.0486 0.2213 1237.9820 0.158942 -419.235939 -419.225900 -419.224956 -419.270898 36.086 -1832.499472 -1843.086177 -1853.755085 -1704.565448 29781 gdb_29782 Cn1cc(c(c1N)O)N 2.50729 1.506510 0.956260 1.8314 76.81 -0.1737 0.0483 0.2219 1209.4666 0.148225 -435.281091 -435.271179 -435.270235 -435.315978 35.690 -1712.228588 -1722.005805 -1732.081717 -1590.626756 29782 gdb_29783 Cn1cc(c(c1O)O)N 2.47556 1.540620 0.959340 0.4154 72.97 -0.1627 0.0598 0.2226 1185.2543 0.135130 -455.157047 -455.147142 -455.146198 -455.191656 35.620 -1646.660800 -1655.553857 -1665.036773 -1531.622085 29783 gdb_29784 Cc1c(n(cc1O)C)C 2.39863 1.502250 0.939980 2.0063 84.27 -0.1749 0.0536 0.2285 1266.0782 0.168873 -403.189764 -403.179089 -403.178145 -403.226424 37.183 -1952.128416 -1963.205205 -1974.467109 -1818.884410 29784 gdb_29785 Cc1c(cn(c1N)C)O 2.39791 1.523370 0.947240 2.2226 80.81 -0.1762 0.0530 0.2292 1236.6225 0.158273 -419.235991 -419.225610 -419.224666 -419.271536 36.795 -1832.532103 -1842.904199 -1853.573107 -1704.965798 29785 gdb_29786 Cc1c(cn(c1O)C)O 2.44211 1.525380 0.950500 2.0637 76.52 -0.1681 0.0481 0.2162 1214.0139 0.145304 -439.113717 -439.103243 -439.102299 -439.149358 36.306 -1768.075006 -1777.500191 -1787.576103 -1647.306506 29786 gdb_29787 Cc1c(c(cn1C)O)N 2.45295 1.508550 0.950180 3.3278 80.54 -0.1743 0.0458 0.2201 1233.0646 0.159066 -419.235812 -419.225912 -419.224968 -419.270390 36.034 -1832.419779 -1843.093707 -1853.762615 -1704.246673 29787 gdb_29788 Cn1cc(c(c1N)N)O 2.42522 1.542180 0.955660 1.8066 76.85 -0.1665 0.0617 0.2281 1204.8531 0.148163 -435.280079 -435.270229 -435.269285 -435.314184 36.109 -1711.593548 -1721.409672 -1731.485584 -1589.501005 29788 gdb_29789 Cn1cc(c(c1O)N)O 2.51533 1.524390 0.960030 3.2071 72.54 -0.1670 0.0437 0.2106 1181.6320 0.135571 -455.158712 -455.149070 -455.148126 -455.193016 35.146 -1647.705602 -1656.763695 -1666.246611 -1532.475497 29789 gdb_29790 Cc1c(c(cn1C)O)O 2.44419 1.520430 0.951520 2.6657 76.63 -0.1798 0.0456 0.2254 1213.2451 0.146089 -439.111299 -439.101420 -439.100475 -439.145809 35.597 -1766.557689 -1776.356242 -1786.431527 -1645.079477 29790 gdb_29791 Cn1cc(c(c1N)O)O 2.47834 1.530430 0.957720 2.0519 72.88 -0.1717 0.0507 0.2224 1183.9083 0.135479 -455.155935 -455.146294 -455.145350 -455.189882 35.206 -1645.963010 -1655.021730 -1664.504646 -1530.508884 29791 gdb_29792 Cn1cc(c(c1O)O)O 2.49446 1.539180 0.960830 1.9247 68.51 -0.1718 0.0455 0.2172 1162.3343 0.122819 -475.033740 -475.024219 -475.023275 -475.067775 34.450 -1581.555486 -1589.800954 -1598.690874 -1472.894145 29792 gdb_29793 Cc1cn(c(=O)n1C)C 2.55877 1.567570 0.990210 3.5854 80.14 -0.1810 0.0440 0.2250 1207.3979 0.158993 -419.277653 -419.267942 -419.266998 -419.312124 34.465 -1858.675383 -1869.467910 -1880.136818 -1730.435134 29793 gdb_29794 Cn1cc(n(c1=O)C)N 2.59539 1.583120 0.998300 4.3828 76.48 -0.1707 0.0560 0.2267 1173.0768 0.147985 -435.321150 -435.311503 -435.310559 -435.355510 34.350 -1737.365971 -1747.309478 -1757.385390 -1615.433442 29794 gdb_29795 Cn1cc(n(c1=O)C)O 2.61897 1.587890 1.001050 4.3030 72.08 -0.1754 0.0532 0.2286 1149.5343 0.135352 -455.198044 -455.188531 -455.187587 -455.232346 33.570 -1672.386786 -1681.525827 -1691.008743 -1557.155426 29795 gdb_29796 Cc1cn(cc1C=O)C 2.35144 1.361460 0.871630 4.9266 84.42 -0.2191 -0.0254 0.1936 1313.7629 0.147210 -402.007732 -401.998414 -401.997470 -402.043109 32.746 -1838.244317 -1848.395530 -1858.471442 -1717.566179 29796 gdb_29797 Cn1cc(c(c1)N)C=O 2.40993 1.367290 0.878140 5.1611 81.77 -0.1952 -0.0223 0.1729 1279.9353 0.136376 -418.052438 -418.043367 -418.042422 -418.086558 32.688 -1717.693563 -1727.110591 -1736.592879 -1602.604020 29797 gdb_29798 Cn1cc(c(c1)O)C=O 3.76129 1.187680 0.907820 5.5087 78.06 -0.2046 -0.0358 0.1688 1229.5607 0.124905 -437.940737 -437.932479 -437.931535 -437.973853 30.377 -1659.871119 -1668.909759 -1677.799679 -1550.889121 29798 gdb_29799 Cc1cc(n(c1)C)C#C 3.20983 1.206700 0.886820 1.7308 92.89 -0.1948 0.0025 0.1973 1308.4744 0.146465 -364.828350 -364.818825 -364.817881 -364.863066 34.389 -1862.356351 -1872.378297 -1882.454209 -1741.519453 29799 gdb_29800 Cc1cc(n(c1)C)C#N 3.21646 1.212440 0.890440 4.5888 85.90 -0.2235 -0.0194 0.2041 1279.9307 0.136542 -380.934640 -380.925555 -380.924610 -380.969157 31.977 -1780.450111 -1789.858981 -1799.341269 -1665.865713 29800 gdb_29801 Cc1cn(c(n1)C#C)C 3.11492 1.276190 0.915660 3.5357 88.14 -0.2096 -0.0115 0.1981 1261.5350 0.135119 -380.887861 -380.878642 -380.877698 -380.922166 33.050 -1751.095867 -1760.420651 -1769.903567 -1636.378437 29801 gdb_29802 Cc1cn(c(n1)C#N)C 3.13801 1.279860 0.919550 5.6382 81.44 -0.2376 -0.0349 0.2027 1233.8586 0.124934 -396.991670 -396.982820 -396.981876 -397.025905 30.843 -1667.632778 -1676.299932 -1685.189852 -1559.248796 29802 gdb_29803 Cn1cc(cc1C#C)N 3.21014 1.222370 0.891310 1.9621 89.97 -0.1777 0.0038 0.1815 1269.5649 0.135583 -380.872026 -380.862676 -380.861731 -380.906482 34.317 -1741.159262 -1750.401843 -1759.884131 -1626.536586 29803 gdb_29804 Cn1cc(cc1C#N)N 3.22678 1.227700 0.895390 5.0776 83.09 -0.1988 -0.0176 0.1812 1240.5785 0.125674 -396.978530 -396.969648 -396.968704 -397.012595 31.910 -1659.387310 -1668.034384 -1676.924304 -1550.896651 29804 gdb_29805 Cn1cc(nc1C#C)N 3.13305 1.295330 0.922870 3.2467 85.54 -0.1860 -0.0101 0.1759 1220.9895 0.124510 -396.935863 -396.926970 -396.926026 -396.969301 32.838 -1632.613383 -1641.253555 -1650.143475 -1523.729276 29805 gdb_29806 Cn1cc(nc1C#N)N 3.16104 1.299160 0.927150 5.7646 78.95 -0.2080 -0.0329 0.1751 1192.9552 0.114366 -413.040036 -413.031553 -413.030609 -413.073284 30.616 -1549.378707 -1557.386977 -1565.683901 -1446.752747 29806 gdb_29807 Cn1cc(cc1C#C)O 3.22741 1.222730 0.891790 0.8847 85.04 -0.1879 -0.0012 0.1868 1243.5995 0.123048 -400.749716 -400.740585 -400.739641 -400.784220 33.298 -1676.679575 -1685.171027 -1694.060947 -1568.824583 29807 gdb_29808 Cn1cc(cc1C#N)O 3.24555 1.227730 0.895870 3.3545 78.29 -0.2127 -0.0231 0.1896 1214.8354 0.113147 -416.855623 -416.846980 -416.846036 -416.889540 30.851 -1594.532999 -1602.441495 -1610.738419 -1492.687034 29808 gdb_29809 Cn1cc(nc1C#C)O 3.14695 1.298910 0.924800 2.8511 80.64 -0.1990 -0.0168 0.1822 1194.5849 0.112341 -416.816669 -416.808153 -416.807209 -416.849809 31.455 -1570.089014 -1578.077203 -1586.374127 -1467.755474 29809 gdb_29810 Cn1cc(nc1C#N)O 3.17516 1.302320 0.928960 4.2695 74.12 -0.2244 -0.0403 0.1841 1166.9495 0.102144 -432.920038 -432.911912 -432.910967 -432.953029 29.229 -1486.349820 -1493.693558 -1501.396859 -1390.300155 29810 gdb_29811 Cc1cc(n(c1)C)C=O 2.52548 1.313470 0.873510 4.6670 86.61 -0.2194 -0.0402 0.1791 1313.1370 0.147246 -402.006743 -401.997504 -401.996559 -402.041343 32.646 -1837.623711 -1847.824497 -1857.899782 -1716.457998 29811 gdb_29812 Cc1cn(c(n1)C=O)C 2.47989 1.390500 0.900980 6.1563 82.19 -0.2315 -0.0544 0.1771 1267.6930 0.135483 -418.061346 -418.052257 -418.051313 -418.095843 31.621 -1723.283414 -1732.689146 -1742.172062 -1608.430441 29812 gdb_29813 Cn1cc(cc1C=O)N 2.54496 1.329470 0.879050 4.9363 84.05 -0.1937 -0.0379 0.1558 1273.2579 0.136393 -418.050906 -418.041872 -418.040928 -418.084947 32.573 -1716.732220 -1726.172465 -1735.655381 -1601.593103 29813 gdb_29814 Cn1cc(nc1C=O)N 2.49991 1.412780 0.908850 6.1290 80.20 -0.2025 -0.0512 0.1513 1226.6097 0.124801 -434.110360 -434.101506 -434.100562 -434.145160 31.378 -1605.435968 -1614.099985 -1622.989905 -1497.150505 29814 gdb_29815 Cn1cc(cc1C=O)O 2.55708 1.330700 0.880090 3.4027 79.13 -0.2078 -0.0432 0.1647 1247.1296 0.124009 -437.928531 -437.919818 -437.918874 -437.962183 31.433 -1652.211744 -1660.964867 -1669.854787 -1543.566091 29815 gdb_29816 Cn1cc(nc1C=O)O 2.50953 1.417820 0.911190 5.0662 75.16 -0.2185 -0.0581 0.1604 1200.2813 0.112669 -453.990982 -453.982535 -453.981590 -454.025039 29.957 -1542.796137 -1550.826998 -1559.123294 -1440.781999 29816 gdb_29817 Cc1ccc(=O)n(c1)C 3.15986 1.353360 0.958780 4.0375 84.39 -0.2053 -0.0315 0.1738 1218.8862 0.148635 -402.028608 -402.020004 -402.019060 -402.061949 31.819 -1851.344195 -1861.943450 -1872.019362 -1729.388449 29817 gdb_29818 Cc1cnc(=O)n(c1)C 3.21730 1.387290 0.981100 5.8518 79.94 -0.2248 -0.0505 0.1743 1183.2768 0.136816 -418.079462 -418.070936 -418.069992 -418.112959 30.816 -1734.651367 -1744.410387 -1753.893303 -1619.170885 29818 gdb_29819 Cc1cn(c(=O)cn1)C 3.22826 1.378450 0.977670 4.1002 80.73 -0.2177 -0.0536 0.1642 1185.1802 0.136597 -418.073487 -418.064979 -418.064035 -418.106883 30.971 -1730.902000 -1740.672315 -1750.155231 -1615.358141 29819 gdb_29820 Cn1cc(ccc1=O)N 3.14092 1.370590 0.961410 4.8152 81.60 -0.1868 -0.0342 0.1526 1184.4304 0.137528 -418.072141 -418.063596 -418.062652 -418.105881 31.720 -1730.057373 -1739.804471 -1749.287387 -1614.729377 29820 gdb_29821 Cn1cc(cnc1=O)N 3.26390 1.398250 0.986170 6.5146 77.26 -0.2009 -0.0504 0.1505 1146.8868 0.125667 -434.122385 -434.113951 -434.113007 -434.155655 30.791 -1612.981764 -1621.909335 -1630.799255 -1503.736212 29821 gdb_29822 Cn1cc(ncc1=O)N 3.22034 1.399360 0.982660 4.5398 78.49 -0.1934 -0.0563 0.1371 1148.9083 0.125545 -434.121823 -434.113372 -434.112428 -434.156083 30.875 -1612.629104 -1621.546007 -1630.435927 -1504.004786 29822 gdb_29823 Cn1cc(ccc1=O)O 3.21285 1.367690 0.965040 3.5086 76.83 -0.1945 -0.0379 0.1566 1157.2268 0.124817 -437.950031 -437.941648 -437.940704 -437.983197 30.872 -1665.703188 -1674.663389 -1683.553309 -1556.752565 29823 gdb_29824 Cn1cc(cnc1=O)O 3.27151 1.403470 0.988140 4.9118 72.76 -0.2126 -0.0576 0.1550 1121.6202 0.113066 -453.999722 -453.991555 -453.990611 -454.032633 29.784 -1548.280566 -1556.487129 -1564.784053 -1445.547303 29824 gdb_29825 CN1C=C(O)N=CC1=N 3.27094 1.396350 0.984540 1.1204 79.45 -0.1846 -0.0544 0.1303 1142.6648 0.125690 -434.098448 -434.090405 -434.089461 -434.130928 30.542 -1597.961081 -1607.134008 -1616.023928 -1488.219797 29825 gdb_29826 Cn1cc(ncc1=O)O 3.30013 1.398470 0.988250 2.8309 73.60 -0.2053 -0.0620 0.1433 1120.7213 0.113458 -454.003746 -453.995794 -453.994850 -454.036525 29.463 -1550.805662 -1559.147139 -1567.444063 -1447.989568 29826 gdb_29827 Cc1cc(cn1C)C=O 3.64107 1.062050 0.830770 6.0756 85.23 -0.2170 -0.0209 0.1961 1362.7951 0.147387 -402.009988 -402.000903 -401.999959 -402.044036 32.586 -1839.659978 -1849.957400 -1860.033312 -1718.147880 29827 gdb_29828 Cn1cc(cc1N)C=O 3.74070 1.066300 0.836410 5.7436 81.85 -0.2031 -0.0203 0.1828 1328.7203 0.136599 -418.055959 -418.047051 -418.046107 -418.089653 32.289 -1719.903023 -1729.422334 -1738.905250 -1604.546161 29828 gdb_29829 Cn1cc(cc1O)C=O 3.84754 1.066070 0.839170 5.1063 77.37 -0.2043 -0.0222 0.1821 1303.3624 0.123795 -437.934770 -437.925875 -437.924931 -437.969223 31.563 -1656.126773 -1664.765689 -1673.655609 -1547.983754 29829 gdb_29830 Cc1nc(cn1C)C=O 3.65764 1.100580 0.855080 7.4511 80.61 -0.2342 -0.0288 0.2054 1318.7877 0.135574 -418.067273 -418.058220 -418.057275 -418.101948 31.534 -1727.002659 -1736.430982 -1745.913271 -1612.261384 29830 gdb_29831 Cn1cc(nc1N)C=O 3.77349 1.107540 0.862500 7.2775 77.55 -0.2161 -0.0277 0.1884 1283.3501 0.125275 -434.117810 -434.109195 -434.108251 -434.151213 31.020 -1610.110910 -1618.924902 -1627.814822 -1500.948817 29831 gdb_29832 Cn1cc(nc1O)C=O 3.83116 1.110480 0.865660 6.1995 73.01 -0.2258 -0.0337 0.1920 1259.4772 0.112796 -453.999389 -453.990900 -453.989956 -454.033562 29.884 -1548.071606 -1556.076110 -1564.373034 -1446.130259 29832 gdb_29833 Cc1cc(cn1C)C#C 3.87843 1.057930 0.839940 3.3337 91.70 -0.1948 0.0212 0.2160 1363.5685 0.146614 -364.828190 -364.818820 -364.817876 -364.862473 34.352 -1862.255949 -1872.375159 -1882.451071 -1741.147340 29833 gdb_29834 Cc1cc(cn1C)C#N 3.87257 1.061880 0.842150 7.0646 84.76 -0.2220 -0.0001 0.2218 1331.6856 0.136796 -380.937148 -380.928275 -380.927331 -380.970993 31.896 -1782.023904 -1791.565805 -1801.048721 -1667.017819 29834 gdb_29835 Cn1cc(cc1N)C#C 3.96281 1.063230 0.845380 3.0832 88.05 -0.1875 0.0210 0.2085 1329.9886 0.135823 -380.873648 -380.864467 -380.863523 -380.907360 34.080 -1742.177082 -1751.525711 -1761.008627 -1627.087539 29835 gdb_29836 Cn1cc(cc1N)C#N 3.96721 1.067090 0.847820 6.9358 81.23 -0.2096 0.0002 0.2097 1297.8335 0.125925 -396.982797 -396.974077 -396.973133 -397.016267 31.654 -1662.064891 -1670.813621 -1679.703541 -1553.200864 29836 gdb_29837 Cn1cc(cc1O)C#C 4.06927 1.063810 0.847870 2.5031 83.35 -0.1862 0.0200 0.2062 1304.6191 0.123023 -400.752027 -400.742873 -400.741928 -400.786209 33.427 -1678.129748 -1686.606768 -1695.496060 -1570.072699 29837 gdb_29838 Cn1cc(cc1O)C#N 4.07827 1.067080 0.850300 6.3157 76.66 -0.2102 -0.0009 0.2092 1272.7616 0.113118 -416.860890 -416.852161 -416.851217 -416.895710 30.931 -1597.838089 -1605.692620 -1613.989544 -1496.558764 29838 gdb_29839 Cc1nc(cn1C)C#C 3.88219 1.098260 0.865370 4.5722 86.94 -0.2057 0.0116 0.2174 1317.8356 0.135019 -380.888511 -380.879239 -380.878295 -380.923435 33.149 -1751.503748 -1760.795274 -1770.278190 -1637.174746 29839 gdb_29840 Cc1nc(cn1C)C#N 3.88031 1.101820 0.867480 8.0761 80.12 -0.2373 -0.0108 0.2265 1287.1868 0.125066 -396.995539 -396.986747 -396.985802 -397.029799 30.792 -1670.060610 -1678.764160 -1687.653453 -1561.692316 29840 gdb_29841 Cn1cc(nc1N)C#C 3.98436 1.106560 0.872650 4.2831 83.54 -0.1951 0.0117 0.2067 1282.7291 0.124681 -396.938338 -396.929500 -396.928556 -396.971664 32.664 -1634.166468 -1642.841152 -1651.731072 -1525.212080 29841 gdb_29842 Cn1cc(nc1N)C#N 3.98482 1.110460 0.874930 8.0098 76.79 -0.2208 -0.0103 0.2105 1251.9493 0.114617 -413.045665 -413.037249 -413.036305 -413.078810 30.357 -1552.910955 -1560.961268 -1569.258192 -1450.220362 29842 gdb_29843 Cn1cc(nc1O)C#C 4.03697 1.109970 0.875420 3.2307 78.98 -0.2012 0.0061 0.2073 1258.9755 0.112190 -416.819954 -416.811223 -416.810278 -416.854349 31.577 -1572.150381 -1580.003656 -1588.299953 -1470.604365 29843 gdb_29844 Cn1cc(nc1O)C#N 4.03448 1.113730 0.877640 6.8575 72.34 -0.2300 -0.0170 0.2130 1228.5720 0.102150 -432.926548 -432.918244 -432.917300 -432.961105 29.212 -1490.434904 -1497.666945 -1505.370873 -1395.367918 29844 gdb_29845 Cn1cc([nH]c1=O)C#C 4.09240 1.104910 0.874840 2.9471 81.39 -0.1951 -0.0134 0.1817 1257.3456 0.112436 -416.839035 -416.830419 -416.829475 -416.872301 31.503 -1584.123880 -1592.049319 -1600.346243 -1481.869406 29845 gdb_29846 CN1C=C(OC1=N)C#C 4.07240 1.128710 0.888750 2.8651 84.11 -0.1927 -0.0200 0.1727 1248.4333 0.111603 -416.800370 -416.791686 -416.790742 -416.834487 31.315 -1559.861245 -1567.744013 -1576.040937 -1458.140781 29846 gdb_29847 CN1C=C(OC1=N)C#N 4.11624 1.128210 0.890430 4.5822 76.95 -0.2182 -0.0414 0.1769 1219.3313 0.101480 -432.902492 -432.894178 -432.893234 -432.936999 29.019 -1475.339547 -1482.565314 -1490.269242 -1380.241186 29847 gdb_29848 Cn1cc(oc1=O)C#C 4.13706 1.129880 0.892520 4.5339 77.73 -0.2134 -0.0267 0.1867 1226.6242 0.100015 -436.708646 -436.700370 -436.699426 -436.741711 29.910 -1514.574548 -1521.824787 -1529.528715 -1418.931508 29848 gdb_29849 Cn1cc(oc1=O)C#N 4.12535 1.132790 0.893800 5.7611 70.92 -0.2423 -0.0518 0.1906 1198.3552 0.089804 -452.809585 -452.801688 -452.800744 -452.842529 27.707 -1429.310507 -1435.909392 -1443.020324 -1339.968913 29849 gdb_29850 Cn1cc([nH]c1=O)C=O 3.87121 1.126030 0.877160 4.4554 76.10 -0.2167 -0.0556 0.1611 1243.9473 0.113262 -454.024052 -454.015744 -454.014800 -454.057388 29.615 -1563.547860 -1571.665944 -1579.962868 -1461.081288 29850 gdb_29851 CN1C=C(OC1=N)C=O 3.91738 1.134250 0.884440 5.1819 78.25 -0.2149 -0.0551 0.1598 1242.9031 0.112322 -453.981471 -453.973015 -453.972071 -454.015799 29.570 -1536.827899 -1544.853112 -1553.150036 -1434.983816 29851 gdb_29852 Cn1cc(oc1=O)C=O 3.93145 1.137740 0.887350 6.6169 71.81 -0.2387 -0.0649 0.1739 1222.7395 0.100524 -473.888055 -473.879946 -473.879002 -473.921359 28.321 -1490.479457 -1497.833863 -1505.537791 -1394.730369 29852 gdb_29853 Cn1cc2c(c1)C=CC2 4.93069 1.223770 0.992820 1.8810 88.83 -0.1847 0.0131 0.1977 1188.7875 0.150175 -364.855505 -364.847903 -364.846958 -364.887553 29.653 -1879.396358 -1890.625004 -1900.700288 -1756.885265 29853 gdb_29854 Cn1cc2c(c1)nc[nH]2 5.25739 1.279070 1.035830 3.6294 79.96 -0.1802 0.0154 0.1956 1109.6361 0.127620 -396.969304 -396.961868 -396.960923 -397.001103 28.477 -1653.597912 -1663.152364 -1672.041656 -1543.685318 29854 gdb_29855 Cn1cc2c(c1)ocn2 5.32951 1.290950 1.046380 3.1116 75.13 -0.2015 -0.0013 0.2002 1085.6674 0.115524 -416.839150 -416.832139 -416.831195 -416.870726 26.666 -1584.196044 -1593.128634 -1601.425558 -1480.881079 29855 gdb_29856 CN1C=C2CCN2C1=O 3.42288 1.490180 1.061250 4.0035 77.13 -0.1835 0.0373 0.2208 1109.7779 0.137590 -418.028363 -418.020222 -418.019278 -418.061595 29.572 -1702.586284 -1712.586895 -1722.069811 -1586.939513 29856 gdb_29857 Cn1cc2c(c1)CCC2 4.47348 1.170700 0.956730 1.6296 88.33 -0.1942 0.0421 0.2363 1266.0285 0.174065 -366.059729 -366.051663 -366.050719 -366.092348 31.166 -2007.206136 -2019.920723 -2031.182627 -1871.682389 29857 gdb_29858 Cn1cc2c(c1)NCC2 4.62809 1.191740 0.972790 1.5015 85.39 -0.1682 0.0471 0.2153 1228.5949 0.162698 -382.096980 -382.089010 -382.088066 -382.129413 30.774 -1881.977302 -1893.862950 -1904.531858 -1752.714213 29858 gdb_29859 Cn1cc2c(c1)OCC2 4.69652 1.205640 0.980740 1.9943 80.95 -0.1826 0.0418 0.2244 1203.5731 0.150017 -401.973702 -401.965798 -401.964854 -402.006298 29.818 -1816.890186 -1827.928697 -1838.004609 -1694.466945 29859 gdb_29860 Cn1cc2c(c1)COC2 4.80659 1.166260 0.956300 3.5517 80.63 -0.2058 0.0332 0.2390 1219.2943 0.149787 -401.972970 -401.964901 -401.963957 -402.006190 29.639 -1816.430850 -1827.365821 -1837.441733 -1694.399174 29860 gdb_29861 Cn1cc2c(c1)OCO2 4.94139 1.241930 1.010810 1.8304 73.31 -0.1873 0.0403 0.2276 1138.6449 0.125982 -437.885538 -437.877943 -437.876999 -437.917688 28.402 -1625.233250 -1634.687928 -1643.577848 -1515.645078 29861 gdb_29862 Cc1cn(ccc1=O)C 3.03504 1.364040 0.952490 6.4744 84.84 -0.2070 -0.0084 0.1986 1223.3146 0.148602 -402.014459 -402.005742 -402.004798 -402.048077 31.974 -1842.465570 -1852.993916 -1863.069828 -1720.683644 29862 gdb_29863 Cn1ccc(=O)c(c1)N 3.19687 1.366310 0.963900 6.0408 83.20 -0.1855 -0.0070 0.1785 1185.6454 0.138021 -418.067074 -418.058727 -418.057782 -418.100363 31.574 -1726.877785 -1736.749129 -1746.231418 -1611.266782 29863 gdb_29864 Cn1ccc(=O)c(c1)O 3.29161 1.368090 0.972350 6.1242 78.08 -0.2035 -0.0185 0.1851 1159.1687 0.126079 -437.950461 -437.942564 -437.941620 -437.983501 29.547 -1665.973017 -1675.238187 -1684.128107 -1556.943328 29864 gdb_29865 CN1C=NC(=N)C(C)=C1 3.03823 1.405990 0.972780 5.9301 86.40 -0.2010 -0.0113 0.1897 1207.4661 0.149384 -398.174258 -398.165619 -398.164675 -398.207760 31.771 -1781.865771 -1792.442435 -1802.518347 -1659.650863 29865 gdb_29866 CN1C=NC(=N)C(N)=C1 3.19940 1.409480 0.985360 5.4131 84.67 -0.1823 -0.0001 0.1822 1169.0896 0.138768 -414.227290 -414.219033 -414.218089 -414.260005 31.514 -1666.539657 -1676.466850 -1685.949766 -1550.208274 29866 gdb_29867 CN1C=NC(=N)C(O)=C1 3.29176 1.410280 0.993490 5.1184 79.49 -0.1991 -0.0119 0.1873 1143.1041 0.126779 -434.110519 -434.102712 -434.101767 -434.142907 29.527 -1605.535742 -1614.856761 -1623.746053 -1495.736727 29867 gdb_29868 Cc1cn(cnc1=O)C 3.08002 1.402680 0.975440 7.4259 79.94 -0.2273 -0.0197 0.2077 1186.6326 0.136919 -418.071842 -418.063286 -418.062342 -418.105386 30.918 -1729.869748 -1739.609943 -1749.092859 -1614.418760 29868 gdb_29869 Cn1cc(c(=O)nc1)N 3.24643 1.407300 0.988670 7.0951 78.28 -0.1998 -0.0140 0.1858 1147.7763 0.126427 -434.124986 -434.116875 -434.115931 -434.157610 30.561 -1614.613915 -1623.744171 -1632.634091 -1504.962992 29869 gdb_29870 Cn1cc(c(=O)nc1)O 3.32862 1.410040 0.996710 6.6819 73.09 -0.2207 -0.0266 0.1942 1122.2226 0.114572 -454.006984 -453.999341 -453.998397 -454.039289 28.487 -1552.837536 -1561.372914 -1569.669838 -1449.724003 29870 gdb_29871 CN1C=CC(=N)N=C1O 3.25395 1.444280 1.006620 5.4196 77.68 -0.2035 -0.0084 0.1951 1127.3738 0.126540 -434.116795 -434.108679 -434.107735 -434.150266 29.908 -1609.473989 -1618.601107 -1627.491027 -1500.354566 29871 gdb_29872 Cc1cc(=O)ccn1C 3.08371 1.357530 0.953820 7.1551 84.06 -0.2073 -0.0058 0.2015 1212.2889 0.148865 -402.011286 -402.002799 -402.001855 -402.044491 31.772 -1840.474484 -1851.147157 -1861.223069 -1718.433397 29872 gdb_29873 Cn1ccc(=O)cc1N 3.18164 1.367040 0.963690 7.4632 80.81 -0.2021 -0.0005 0.2016 1177.8783 0.138132 -418.062781 -418.054560 -418.053615 -418.095372 31.460 -1724.183889 -1734.134299 -1743.616588 -1608.134885 29873 gdb_29874 Cn1ccc(=O)cc1O 3.25479 1.366570 0.968310 6.2144 76.27 -0.2097 -0.0048 0.2049 1154.8551 0.125507 -437.944632 -437.936512 -437.935568 -437.977438 30.445 -1662.315267 -1671.440503 -1680.330423 -1553.138741 29874 gdb_29875 Cc1nc(=O)ccn1C 3.10664 1.423320 0.988180 7.9132 79.10 -0.2226 -0.0179 0.2047 1165.4927 0.136901 -418.070546 -418.062110 -418.061165 -418.103969 30.893 -1729.056496 -1738.871992 -1748.354281 -1613.529579 29875 gdb_29876 Cn1ccc(=O)nc1N 3.21089 1.437960 1.001100 8.1942 75.85 -0.2188 -0.0119 0.2069 1129.4463 0.126552 -434.130045 -434.121979 -434.121035 -434.162653 30.392 -1617.788483 -1626.946977 -1635.836897 -1508.127520 29876 gdb_29877 Cn1ccc(=O)nc1O 3.28625 1.438010 1.006610 6.7082 71.33 -0.2294 -0.0196 0.2098 1106.7898 0.114278 -454.015579 -454.007696 -454.006752 -454.048474 28.927 -1558.230976 -1566.615752 -1574.912676 -1455.487673 29877 gdb_29878 CN1C=NC(=N)C=C1C 3.10766 1.396960 0.975500 6.6617 86.10 -0.1995 -0.0113 0.1882 1197.8236 0.149502 -398.171906 -398.163413 -398.162468 -398.205106 31.644 -1780.389870 -1791.058151 -1801.133435 -1657.985455 29878 gdb_29879 CN1C=NC(=N)C=C1O 3.28414 1.405190 0.990240 5.8924 78.27 -0.1981 -0.0103 0.1878 1140.6275 0.126241 -434.103911 -434.095805 -434.094860 -434.136682 30.272 -1601.389163 -1610.522556 -1619.411849 -1491.830484 29879 gdb_29880 CN1C=NC(=N)N=C1C 3.12939 1.461170 1.008660 7.4584 80.96 -0.2199 -0.0281 0.1918 1152.9277 0.137508 -414.227894 -414.219449 -414.218505 -414.261447 30.751 -1666.918673 -1676.727893 -1686.210809 -1551.113142 29880 gdb_29881 CN1C=NC(=N)N=C1O 3.31292 1.475210 1.027300 6.3699 73.20 -0.2225 -0.0255 0.1970 1094.6391 0.114972 -450.171993 -450.164115 -450.163170 -450.204897 28.750 -1495.507059 -1503.894344 -1512.190641 -1392.409213 29881 gdb_29882 Cc1cc(=O)ncn1C 3.12833 1.392260 0.975240 8.2194 79.19 -0.2239 -0.0192 0.2047 1176.4268 0.137156 -418.069640 -418.061316 -418.060372 -418.102695 30.718 -1728.487973 -1738.373750 -1747.856666 -1612.730133 29882 gdb_29883 Cn1cnc(=O)cc1N 3.23154 1.401920 0.985360 8.8009 76.15 -0.2170 -0.0112 0.2058 1142.0046 0.126448 -434.121705 -434.113629 -434.112685 -434.154276 30.420 -1612.555058 -1621.707277 -1630.597197 -1502.870877 29883 gdb_29884 Cn1cnc(=O)cc1O 3.30360 1.401240 0.990030 7.4630 71.73 -0.2267 -0.0171 0.2096 1119.2785 0.113932 -454.002697 -453.994787 -453.993843 -454.035298 29.275 -1550.147405 -1558.515238 -1566.812162 -1447.219614 29884 gdb_29885 Cc1nc(=O)ncn1C 3.15043 1.457360 1.009020 8.8094 74.24 -0.2390 -0.0359 0.2032 1131.9282 0.125109 -434.127329 -434.119012 -434.118067 -434.161026 29.856 -1616.084169 -1625.085158 -1633.974450 -1507.106563 29885 gdb_29886 Cn1cnc(=O)nc1N 3.25754 1.472690 1.022320 9.4219 71.15 -0.2349 -0.0243 0.2106 1095.9306 0.114718 -450.187849 -450.179864 -450.178919 -450.220673 29.428 -1505.456842 -1513.776984 -1522.073280 -1402.308795 29886 gdb_29887 Cn1cnc(=O)nc1O 3.33331 1.472080 1.027730 7.6884 66.79 -0.2466 -0.0335 0.2131 1073.7223 0.102590 -470.072079 -470.064354 -470.063410 -470.104909 27.823 -1445.081063 -1452.675805 -1460.379733 -1348.674346 29887 gdb_29888 CN1C=CC(=N)NC1=O 3.24494 1.428880 0.998320 2.6236 77.49 -0.2230 -0.0265 0.1965 1134.0676 0.126880 -434.142766 -434.134714 -434.133770 -434.175867 29.737 -1625.771025 -1634.938304 -1643.828224 -1516.419424 29888 gdb_29889 CN1C=CC(=N)OC1=O 3.26008 1.473400 1.021350 4.3462 73.80 -0.2356 -0.0417 0.1939 1101.4859 0.113598 -454.012308 -454.004265 -454.003321 -454.045929 28.889 -1556.178394 -1564.462768 -1572.759692 -1453.890662 29889 gdb_29890 CN1C=CC(=O)NC1=N 3.28007 1.419290 0.996770 3.2510 76.55 -0.2236 -0.0294 0.1942 1130.5254 0.126903 -434.138542 -434.130593 -434.129649 -434.171178 29.819 -1623.120427 -1632.352339 -1641.242259 -1513.477034 29890 gdb_29891 Cn1ccc(=O)[nH]c1=O 3.26063 1.430030 1.000370 4.4076 71.28 -0.2434 -0.0398 0.2036 1111.3964 0.114761 -454.047693 -454.039805 -454.038861 -454.080921 28.631 -1578.382800 -1586.764438 -1595.061362 -1475.848457 29891 gdb_29892 CN1C=CC(=O)OC1=N 3.29790 1.457630 1.017240 4.7959 73.28 -0.2351 -0.0461 0.1890 1100.6155 0.113725 -454.009627 -454.001730 -454.000786 -454.042434 28.945 -1554.496043 -1562.872033 -1571.168957 -1451.697518 29892 gdb_29893 CN1C=NC(=N)NC1=O 3.34505 1.465300 1.025480 3.9127 72.37 -0.2432 -0.0391 0.2041 1094.7784 0.115515 -450.206079 -450.198195 -450.197251 -450.239073 28.508 -1516.896331 -1525.279851 -1533.576775 -1413.854961 29893 gdb_29894 CN1C=NC(=N)OC1=O 3.35884 1.501720 1.044530 4.4612 68.76 -0.2630 -0.0550 0.2080 1066.4601 0.102046 -470.069085 -470.061270 -470.060326 -470.102176 27.734 -1443.202302 -1450.740567 -1458.444495 -1346.959364 29894 gdb_29895 CN1C=NC(=O)NC1=N 3.34122 1.454240 1.019670 4.2408 71.54 -0.2544 -0.0411 0.2133 1095.2841 0.115456 -450.198337 -450.190583 -450.189638 -450.230899 28.553 -1512.038156 -1520.503253 -1528.799549 -1408.725702 29895 gdb_29896 CN1C=NC(=O)OC1=N 3.35423 1.494030 1.040340 5.1981 68.10 -0.2682 -0.0589 0.2093 1066.2587 0.102236 -470.068671 -470.060965 -470.060021 -470.101418 27.707 -1442.942513 -1450.549177 -1458.253105 -1346.483712 29896 gdb_29897 CC(=O)c1ccn(c1)C 4.08927 1.033310 0.833530 4.3449 82.98 -0.2180 -0.0174 0.2007 1372.6215 0.147379 -402.013431 -402.004297 -402.003353 -402.048191 32.580 -1841.820491 -1852.087166 -1862.163078 -1720.755180 29897 gdb_29898 Cn1ccc(c1)C(=O)N 4.19316 1.041330 0.840070 4.1075 78.59 -0.2152 0.0060 0.2211 1334.3007 0.137263 -418.082060 -418.073266 -418.072322 -418.116189 32.124 -1736.281635 -1745.872483 -1755.355399 -1621.197739 29898 gdb_29899 CC(=O)c1cn(cn1)C 4.27020 1.050330 0.851910 5.0668 78.47 -0.2331 -0.0272 0.2059 1335.1541 0.135975 -418.074384 -418.065394 -418.064449 -418.109209 31.315 -1731.464876 -1740.932732 -1750.415020 -1616.817727 29899 gdb_29900 Cn1cc(nc1)C(=O)N 4.40821 1.061450 0.860110 4.5893 74.02 -0.2326 -0.0009 0.2317 1294.1168 0.125816 -434.147485 -434.138712 -434.137768 -434.181725 30.960 -1628.732240 -1637.447085 -1646.337005 -1520.095372 29900 gdb_29901 Cn1ccc(c1)C2CC2 5.22018 0.914280 0.833680 1.9570 88.79 -0.1917 0.0471 0.2388 1440.9589 0.172135 -366.034753 -366.025995 -366.025051 -366.068883 32.807 -1991.533471 -2003.813822 -2015.075726 -1856.957891 29901 gdb_29902 CN1C=CC(=C1)C1CN1 4.25804 0.997590 0.857080 3.8549 84.07 -0.2045 0.0368 0.2413 1372.8192 0.161214 -382.074619 -382.066003 -382.065059 -382.109091 31.660 -1867.945573 -1879.425851 -1890.094759 -1739.961975 29902 gdb_29903 CN1C=CC(=C1)C1CO1 5.47812 0.918160 0.834230 3.5345 81.45 -0.2047 0.0367 0.2415 1390.9304 0.148221 -401.957719 -401.949222 -401.948278 -401.991687 30.979 -1806.860710 -1817.527108 -1827.603020 -1685.298411 29903 gdb_29904 Cn1ccc(c1)N2CC2 4.54052 1.030050 0.878890 2.2566 85.17 -0.1807 0.0470 0.2276 1344.4592 0.160201 -382.067133 -382.058460 -382.057515 -382.101512 31.927 -1863.248041 -1874.692550 -1885.360831 -1735.206085 29904 gdb_29905 Cn1cc(nc1)C2CC2 4.28253 1.004970 0.874880 3.4888 83.71 -0.2039 0.0315 0.2354 1368.7353 0.160784 -382.096531 -382.087898 -382.086953 -382.131757 31.473 -1881.695551 -1893.165160 -1903.833441 -1754.185094 29905 gdb_29906 CN1C=NC(=C1)C1CN1 5.68309 0.949620 0.868680 4.9541 81.09 -0.2071 0.0255 0.2326 1353.5356 0.150241 -398.141312 -398.133027 -398.132083 -398.174900 30.205 -1761.191860 -1771.990662 -1782.066574 -1639.030918 29906 gdb_29907 CN1C=NC(=C1)C1CO1 4.40426 1.023290 0.882210 3.6617 76.27 -0.2174 0.0249 0.2423 1312.1666 0.137030 -418.019474 -418.011211 -418.010267 -418.053280 29.592 -1697.008357 -1706.932412 -1716.415328 -1581.721776 29907 gdb_29908 Cn1cc(nc1)N2CC2 5.63831 0.986690 0.903370 3.1913 81.04 -0.2101 0.0321 0.2422 1320.8592 0.149295 -398.132941 -398.124643 -398.123699 -398.166768 30.350 -1755.938982 -1766.729627 -1776.805539 -1633.928014 29908 gdb_29909 Cc1c(ccn1C)C#C 3.26339 1.284560 0.932500 3.1338 90.44 -0.1945 0.0204 0.2150 1242.7974 0.146591 -364.829355 -364.819980 -364.819035 -364.863548 34.351 -1862.986997 -1873.103070 -1883.178354 -1741.821912 29909 gdb_29910 Cn1ccc(c1N)C#C 3.35626 1.297780 0.943830 2.9360 87.18 -0.1810 0.0283 0.2093 1211.4405 0.135942 -380.876604 -380.867479 -380.866535 -380.910115 34.031 -1744.031999 -1753.415768 -1762.898684 -1628.816326 29910 gdb_29911 Cn1ccc(c1O)C#C 3.41232 1.308430 0.951520 2.0453 82.83 -0.1852 0.0298 0.2150 1188.2813 0.123316 -400.755957 -400.746934 -400.745990 -400.789893 33.128 -1680.595859 -1689.155082 -1698.045002 -1572.384442 29911 gdb_29912 Cc1c(ccn1C)C#N 3.25499 1.294930 0.937260 6.6728 83.62 -0.2214 0.0001 0.2215 1212.5437 0.136729 -380.938397 -380.929474 -380.928529 -380.972407 31.895 -1782.807662 -1792.318189 -1801.800477 -1667.905117 29912 gdb_29913 Cn1ccc(c1N)C#N 3.35290 1.307620 0.948490 6.2827 80.43 -0.2036 0.0096 0.2133 1181.5231 0.126042 -396.985983 -396.977314 -396.976370 -397.019328 31.591 -1664.064134 -1672.844868 -1681.734788 -1555.121669 29913 gdb_29914 Cn1ccc(c1O)C#N 3.40957 1.314870 0.954690 5.4959 76.12 -0.2110 0.0096 0.2206 1160.3477 0.113554 -416.864228 -416.855713 -416.854769 -416.897867 30.561 -1599.932714 -1607.921531 -1616.218455 -1497.912301 29914 gdb_29915 Cc1c(ncn1C)C#C 3.32444 1.300500 0.945890 4.7048 85.91 -0.2061 0.0106 0.2167 1215.2337 0.135393 -380.887831 -380.878742 -380.877798 -380.921591 32.933 -1751.077042 -1760.483402 -1769.966318 -1636.017619 29915 gdb_29916 Cn1cnc(c1N)C#C 3.42379 1.312780 0.956920 4.7650 82.81 -0.1922 0.0196 0.2118 1184.2195 0.124580 -396.934420 -396.925490 -396.924546 -396.967900 32.665 -1631.707888 -1640.324841 -1649.214761 -1522.850136 29916 gdb_29917 Cn1cnc(c1O)C#C 3.48178 1.320680 0.963300 3.8030 78.57 -0.1982 0.0194 0.2176 1162.4764 0.112068 -416.812754 -416.803992 -416.803048 -416.846482 31.658 -1567.632316 -1575.466139 -1583.763063 -1465.667751 29917 gdb_29918 Cc1c(ncn1C)C#N 3.31669 1.310580 0.950590 7.9138 79.17 -0.2376 -0.0111 0.2265 1185.7026 0.125378 -396.994939 -396.986272 -396.985328 -397.028520 30.601 -1669.684105 -1678.466093 -1687.356013 -1560.889732 29918 gdb_29919 Cn1cnc(c1N)C#N 3.42270 1.322380 0.961570 7.8061 76.18 -0.2180 0.0001 0.2181 1154.8902 0.114608 -413.042018 -413.033562 -413.032618 -413.075205 30.317 -1550.622430 -1558.647642 -1566.944566 -1447.958192 29919 gdb_29920 Cn1cnc(c1O)C#N 3.47968 1.327630 0.966830 6.7688 71.93 -0.2281 -0.0023 0.2258 1134.6866 0.102119 -432.919330 -432.911031 -432.910087 -432.952847 29.214 -1485.905544 -1493.140723 -1500.844651 -1390.185949 29920 gdb_29921 Cc1ccn(c1C#C)C 2.01518 1.899310 0.989930 1.6599 91.26 -0.1940 0.0046 0.1986 1188.3017 0.146386 -364.829402 -364.819808 -364.818864 -364.864571 34.409 -1863.016490 -1872.995138 -1883.071050 -1742.463854 29921 gdb_29922 Cc1ccn(c1C#N)C 2.02035 1.915260 0.995530 4.2955 84.58 -0.2238 -0.0166 0.2072 1162.3851 0.136540 -380.935968 -380.926855 -380.925911 -380.970709 31.945 -1781.283443 -1790.674743 -1800.157659 -1666.839607 29922 gdb_29923 Cn1ccc(c1C#C)N 2.03754 1.922220 0.996540 1.4828 88.52 -0.1751 0.0112 0.1863 1156.3823 0.135751 -380.875834 -380.866553 -380.865609 -380.909917 34.262 -1743.548817 -1752.834695 -1762.317611 -1628.692079 29923 gdb_29924 Cn1ccc(c1C#N)N 2.04086 1.939670 1.001790 4.3231 81.85 -0.1995 -0.0081 0.1914 1130.6978 0.125838 -396.983314 -396.974491 -396.973547 -397.017456 31.816 -1662.389313 -1671.073410 -1679.963330 -1553.946972 29924 gdb_29925 Cn1ccc(c1C#C)O 2.04080 1.933760 0.999170 2.3611 83.84 -0.1885 0.0040 0.1926 1134.6096 0.123270 -400.753730 -400.744660 -400.743715 -400.788412 33.038 -1679.198396 -1687.728126 -1696.617419 -1571.455101 29925 gdb_29926 Cn1ccc(c1C#N)O 2.03874 1.952750 1.003710 3.9122 77.17 -0.2175 -0.0167 0.2008 1109.8938 0.113544 -416.859536 -416.851019 -416.850075 -416.893605 30.423 -1596.988442 -1604.976004 -1613.272928 -1495.237858 29926 gdb_29927 Cc1c(n(cn1)C)C#C 2.07155 1.878440 0.997390 3.0858 86.17 -0.2086 -0.0056 0.2030 1165.3820 0.135271 -380.891317 -380.882053 -380.881109 -380.925662 33.032 -1753.264539 -1762.561084 -1772.044000 -1638.572209 29927 gdb_29928 Cc1c(n(cn1)C)C#N 2.07414 1.894600 1.002550 3.5282 79.76 -0.2396 -0.0278 0.2118 1139.9659 0.125275 -396.996369 -396.987540 -396.986596 -397.030496 30.674 -1670.581443 -1679.261775 -1688.151695 -1562.129690 29928 gdb_29929 Cn1cnc(c1C#C)N 2.10054 1.895650 1.003670 2.3576 83.72 -0.1831 0.0026 0.1857 1134.1563 0.124656 -396.941774 -396.932807 -396.931863 -396.975346 32.904 -1636.322589 -1644.916325 -1653.806245 -1527.522568 29929 gdb_29930 Cn1cnc(c1C#N)N 2.10547 1.910580 1.008800 3.3057 77.24 -0.2089 -0.0175 0.1914 1108.5129 0.114789 -413.048122 -413.039675 -413.038730 -413.081336 30.462 -1554.452745 -1562.483605 -1570.779901 -1451.805450 29930 gdb_29931 Cn1cnc(c1C#C)O 2.15033 1.867420 1.005770 2.8155 79.13 -0.1964 -0.0024 0.1941 1114.3729 0.112481 -416.819760 -416.811159 -416.810215 -416.853048 31.444 -1572.028644 -1579.963496 -1588.260420 -1469.787975 29931 gdb_29932 Cn1cnc(c1C#N)O 2.15797 1.882090 1.011710 4.7931 72.63 -0.2269 -0.0243 0.2026 1088.2791 0.102649 -432.925076 -432.916991 -432.916047 -432.958031 28.911 -1489.511211 -1496.880676 -1504.584604 -1393.438955 29932 gdb_29933 Cc1ccn(c1C=O)C 2.32038 1.678500 0.985860 2.7941 84.99 -0.2210 -0.0383 0.1827 1182.2438 0.147553 -402.011754 -402.002588 -402.001644 -402.046592 32.471 -1840.768159 -1851.014753 -1861.090665 -1719.751793 29933 gdb_29934 Cn1ccc(c1C=O)N 2.36474 1.714020 1.000880 3.9212 82.85 -0.1905 -0.0270 0.1636 1142.2481 0.137062 -418.063177 -418.054601 -418.053657 -418.096165 32.087 -1724.432383 -1734.160027 -1743.642943 -1608.632499 29934 gdb_29935 Cn1ccc(c1C=O)O 2.47604 1.698440 1.013860 5.0094 77.82 -0.2123 -0.0421 0.1702 1113.2333 0.125085 -437.943741 -437.935602 -437.934658 -437.976604 29.937 -1661.756156 -1670.869469 -1679.759389 -1552.615398 29935 gdb_29936 Cc1c(n(cn1)C)C=O 2.20467 1.752540 0.988440 4.5192 80.09 -0.2358 -0.0498 0.1859 1163.3248 0.136064 -418.068872 -418.059941 -418.058997 -418.102994 31.339 -1728.006046 -1737.510925 -1746.993841 -1612.917758 29936 gdb_29937 Cn1cnc(c1C=O)N 2.37865 1.740560 1.012010 3.6552 77.68 -0.2002 -0.0342 0.1660 1116.6160 0.125705 -434.128486 -434.120049 -434.119105 -434.161343 30.956 -1616.810196 -1625.735884 -1634.625804 -1507.305483 29937 gdb_29938 Cn1cnc(c1C=O)O 2.50340 1.720150 1.026190 5.7802 72.49 -0.2253 -0.0523 0.1730 1087.7411 0.113946 -454.005675 -453.997801 -453.996857 -454.038188 28.585 -1552.016127 -1560.406550 -1568.703474 -1449.033115 29938 gdb_29939 Cc1ccn(c(=O)c1)C 3.28014 1.329060 0.957020 3.9444 84.01 -0.2081 -0.0268 0.1813 1224.7734 0.148498 -402.031084 -402.022453 -402.021509 -402.064501 31.902 -1852.897908 -1863.480219 -1873.556131 -1730.989852 29939 gdb_29940 Cc1ccn(c(=O)n1)C 3.31828 1.392820 0.993100 5.4555 79.77 -0.2288 -0.0445 0.1843 1175.7345 0.136577 -418.085281 -418.076748 -418.075804 -418.118836 30.944 -1738.302841 -1748.057469 -1757.540385 -1622.858756 29940 gdb_29941 Cn1ccc(cc1=O)N 3.31273 1.349770 0.965390 4.6681 81.25 -0.1996 -0.0129 0.1866 1183.0054 0.137863 -418.085317 -418.076974 -418.076029 -418.118131 31.835 -1738.325432 -1748.199286 -1757.681574 -1622.416362 29941 gdb_29942 Cn1ccc(nc1=O)N 3.34421 1.424680 1.005610 5.7499 76.96 -0.2215 -0.0249 0.1966 1131.1573 0.126236 -434.149162 -434.140925 -434.139981 -434.181926 30.818 -1629.784573 -1638.835762 -1647.725682 -1520.221501 29942 gdb_29943 CN1C=CC([O-])=CC1=[NH2+] 3.18172 1.367040 0.963700 7.4620 80.81 -0.2021 -0.0005 0.2016 1177.8666 0.138132 -418.062781 -418.054559 -418.053615 -418.095374 31.461 -1724.183889 -1734.133672 -1743.616588 -1608.136140 29943 gdb_29944 Cn1ccc(cc1=O)O 3.32523 1.351120 0.966490 2.8430 76.02 -0.2103 -0.0218 0.1885 1158.5890 0.125672 -437.962854 -437.954876 -437.953932 -437.995433 30.218 -1673.749736 -1682.964078 -1691.853998 -1564.430765 29944 gdb_29945 Cn1ccc(nc1=O)O 3.35622 1.428510 1.008280 4.3403 71.73 -0.2335 -0.0379 0.1956 1106.9527 0.114516 -454.030129 -454.022440 -454.021496 -454.062520 28.671 -1567.361232 -1575.867744 -1584.164668 -1464.301664 29945 gdb_29946 Cc1cc(=O)n(cn1)C 3.34340 1.361030 0.978980 2.2874 79.11 -0.2349 -0.0361 0.1989 1186.9375 0.137117 -418.089954 -418.081542 -418.080598 -418.123119 30.715 -1741.235191 -1751.065747 -1760.548663 -1625.546377 29946 gdb_29947 CN1C=NC(C)=NC1=N 3.34278 1.422570 1.010340 2.3941 79.90 -0.2279 -0.0447 0.1832 1159.9921 0.137776 -414.245416 -414.237056 -414.236112 -414.278494 30.628 -1677.913885 -1687.776444 -1697.259360 -1561.810288 29947 gdb_29948 Cc1ncn(c(=O)n1)C 3.38398 1.424560 1.015110 4.0932 74.46 -0.2578 -0.0537 0.2040 1139.7374 0.125141 -434.146720 -434.138366 -434.137422 -434.180058 29.810 -1628.252196 -1637.229967 -1646.119887 -1519.049314 29948 gdb_29949 Cn1cnc(cc1=O)N 3.37780 1.387380 0.989930 3.0110 76.65 -0.2146 -0.0213 0.1933 1143.2901 0.126568 -434.149548 -434.141410 -434.140466 -434.182144 30.615 -1630.026791 -1639.140104 -1648.030024 -1520.358298 29949 gdb_29950 Cn1cnc(nc1=O)N 3.40753 1.462860 1.030030 4.1343 71.74 -0.2464 -0.0323 0.2142 1093.4887 0.114637 -450.215433 -450.207076 -450.206131 -450.248775 29.756 -1522.766050 -1530.852759 -1539.149055 -1419.943053 29950 gdb_29951 CN1C=NC(O)=CC1=N 3.37661 1.384930 0.988120 2.2308 76.85 -0.2050 -0.0265 0.1785 1139.9941 0.127096 -434.123430 -434.115699 -434.114755 -434.155551 29.645 -1613.637511 -1623.006220 -1631.896140 -1503.670951 29951 gdb_29952 Cn1cnc(cc1=O)O 3.39982 1.389850 0.992630 3.8334 71.54 -0.2307 -0.0341 0.1966 1118.9957 0.114580 -454.028651 -454.020941 -454.019997 -454.060998 28.760 -1566.433774 -1574.927108 -1583.224032 -1463.346595 29952 gdb_29953 CN1C=NC(O)=NC1=N 3.40611 1.454910 1.025930 3.9798 71.85 -0.2297 -0.0412 0.1885 1093.1305 0.115719 -450.186693 -450.179129 -450.178185 -450.218836 28.348 -1504.731441 -1513.315765 -1521.612689 -1401.156061 29953 gdb_29954 Cn1cnc(nc1=O)O 3.42146 1.464820 1.032270 3.1754 66.48 -0.2651 -0.0496 0.2155 1071.2729 0.103245 -470.090394 -470.082900 -470.081956 -470.122685 27.354 -1456.573891 -1464.313587 -1472.017515 -1359.828946 29954 gdb_29955 Cc1c(ccn1C)C=O 3.26726 1.223670 0.900280 6.0399 84.27 -0.2169 -0.0218 0.1951 1268.0833 0.147283 -402.009012 -401.999870 -401.998926 -402.043207 32.643 -1839.047529 -1849.309184 -1859.385096 -1717.627675 29955 gdb_29956 Cn1ccc(c1N)C=O 3.37856 1.227360 0.907310 6.1240 81.46 -0.1998 -0.0156 0.1842 1239.3384 0.136503 -418.056838 -418.047953 -418.047009 -418.090376 32.373 -1720.454603 -1729.988347 -1739.471263 -1604.999850 29956 gdb_29957 Cn1ccc(c1O)C=O 3.44252 1.227710 0.910210 5.1106 77.23 -0.2084 -0.0195 0.1889 1220.1082 0.123834 -437.935603 -437.926820 -437.925875 -437.969583 31.380 -1656.649488 -1665.358685 -1674.247978 -1548.209658 29957 gdb_29958 Cc1c(ncn1C)C=O 3.32751 1.238250 0.912750 7.6553 79.89 -0.2338 -0.0300 0.2038 1241.4191 0.135876 -418.064409 -418.055492 -418.054547 -418.098298 31.393 -1725.205474 -1734.719138 -1744.201426 -1609.970976 29958 gdb_29959 Cn1cnc(c1N)C=O 3.45179 1.241070 0.919800 7.9809 77.34 -0.2150 -0.0223 0.1927 1212.5680 0.124978 -434.111889 -434.103186 -434.102242 -434.145362 31.147 -1606.395430 -1615.154200 -1624.044120 -1497.277262 29959 gdb_29960 Cn1cnc(c1O)C=O 3.51851 1.240990 0.922740 6.7933 73.09 -0.2266 -0.0282 0.1984 1193.2809 0.112401 -453.989711 -453.981155 -453.980211 -454.023536 30.041 -1541.998573 -1549.961035 -1558.257959 -1439.838853 29960 gdb_29961 CN1C=CN(C=O)C1=N 3.63214 1.283630 0.954150 3.0303 76.00 -0.1968 -0.0270 0.1697 1174.9723 0.124690 -434.113745 -434.105116 -434.104171 -434.148214 30.605 -1607.560086 -1616.365293 -1625.254585 -1499.066918 29961 gdb_29962 Cn1ccn(c1=O)C=O 3.66852 1.294090 0.962470 4.4486 70.68 -0.2184 -0.0307 0.1877 1152.9002 0.113244 -454.025904 -454.017724 -454.016780 -454.058981 29.175 -1564.710007 -1572.908412 -1581.205336 -1462.080910 29962 gdb_29963 Cn1ccc(c1)CC#C 3.54289 1.024350 0.802640 2.0480 84.80 -0.2018 0.0435 0.2453 1405.0267 0.147011 -364.813321 -364.804167 -364.803223 -364.848164 33.387 -1852.925518 -1863.180270 -1873.256182 -1732.168313 29963 gdb_29964 Cn1ccc(c1)CC#N 4.66197 0.865400 0.812840 5.6896 80.59 -0.2182 0.0253 0.2436 1425.1533 0.136951 -380.922359 -380.913584 -380.912639 -380.957358 31.166 -1772.743673 -1782.347071 -1791.829359 -1658.461734 29964 gdb_29965 Cn1cc(nc1)CC#C 3.75805 1.021230 0.811090 3.5935 80.26 -0.2185 0.0311 0.2496 1379.0973 0.135841 -380.876444 -380.867545 -380.866601 -380.910964 32.008 -1743.931597 -1753.457184 -1762.940100 -1629.349081 29965 gdb_29966 Cn1cc(nc1)CC#N 3.79458 1.025930 0.815780 4.6286 75.28 -0.2336 0.0180 0.2516 1345.3118 0.125655 -396.985680 -396.977151 -396.976207 -397.020154 29.837 -1663.873999 -1672.742584 -1681.632504 -1555.639992 29966 gdb_29967 Cn1ccc(c1)CC=O 3.90199 0.889300 0.776600 3.9564 81.70 -0.2087 -0.0097 0.1991 1468.6473 0.147065 -401.993438 -401.984270 -401.983325 -402.029487 32.106 -1829.274704 -1839.520043 -1849.595328 -1709.018251 29967 gdb_29968 Cn1ccc(c1)NC=O 5.50641 0.919420 0.791950 4.9965 80.86 -0.1940 0.0196 0.2136 1400.8075 0.137078 -418.064821 -418.056138 -418.055194 -418.098944 31.301 -1725.464007 -1735.124508 -1744.607424 -1610.376347 29968 gdb_29969 CN1C=CC(OC=N)=C1 6.16710 0.827480 0.750190 4.8067 80.22 -0.2081 0.0219 0.2300 1491.6488 0.136230 -418.030523 -418.021709 -418.020765 -418.065162 31.298 -1703.941704 -1713.520001 -1723.002917 -1589.177838 29969 gdb_29970 Cn1ccc(c1)OC=O 5.93604 0.827020 0.752870 5.8614 74.51 -0.2190 0.0057 0.2247 1461.2978 0.123938 -437.934009 -437.925352 -437.924408 -437.968658 30.283 -1655.649239 -1664.437502 -1673.327422 -1547.629212 29970 gdb_29971 Cn1cc(nc1)CC=O 4.64195 0.843610 0.779300 5.2769 76.97 -0.2209 -0.0119 0.2090 1464.7251 0.135904 -418.055987 -418.047079 -418.046135 -418.091405 30.775 -1719.920593 -1729.439904 -1738.922820 -1605.645556 29971 gdb_29972 Cn1cc(nc1)NC=N 3.78289 1.096350 0.854580 1.1872 80.00 -0.1883 0.0262 0.2145 1318.0091 0.138383 -414.231635 -414.223103 -414.222159 -414.265294 30.978 -1669.266184 -1679.020811 -1688.503727 -1553.527169 29972 gdb_29973 Cn1cc(nc1)NC=O 3.80867 1.101750 0.859190 2.7704 75.08 -0.2049 0.0111 0.2160 1289.4273 0.126120 -434.133931 -434.125614 -434.124670 -434.167520 29.714 -1620.226983 -1629.227972 -1638.117892 -1511.181607 29973 gdb_29974 CN1C=NC(OC=N)=C1 7.11428 0.839770 0.754690 5.3113 76.82 -0.2114 0.0177 0.2291 1459.5627 0.125159 -434.097590 -434.088954 -434.088010 -434.132776 29.928 -1597.422678 -1606.223492 -1615.113412 -1489.379434 29974 gdb_29975 Cn1cc(nc1)OC=O 7.00516 0.835710 0.756770 6.9110 70.97 -0.2270 0.0051 0.2321 1430.4289 0.112889 -453.999440 -453.991068 -453.990124 -454.033470 28.920 -1548.103609 -1556.181532 -1564.478456 -1446.072528 29975 gdb_29976 CC1C=CC2=C1C=CN2 3.18913 1.590460 1.123950 1.5015 86.41 -0.1759 0.0018 0.1777 1080.7084 0.150541 -364.857601 -364.850180 -364.849235 -364.889154 29.936 -1880.711616 -1892.053842 -1902.129126 -1757.889907 29976 gdb_29977 CC1C=CC2=C1C=CO2 3.24187 1.596270 1.132670 1.0161 81.76 -0.1915 -0.0143 0.1773 1059.7867 0.138027 -384.723981 -384.716836 -384.715892 -384.755410 28.471 -1809.134802 -1819.761667 -1829.244583 -1692.972846 29977 gdb_29978 CC1C=CC2=C1N=CN2 3.19037 1.650310 1.153000 3.0438 81.43 -0.1901 -0.0078 0.1823 1044.0655 0.139186 -380.914281 -380.907071 -380.906127 -380.945738 28.582 -1767.674655 -1778.260105 -1787.743021 -1651.170079 29978 gdb_29979 CC1C=CC2=C1N=CO2 3.24123 1.652520 1.160080 1.5081 76.96 -0.2071 -0.0254 0.1817 1024.7888 0.126591 -400.780929 -400.773949 -400.773005 -400.812294 27.263 -1696.266014 -1706.107237 -1714.997157 -1586.441271 29979 gdb_29980 Cn1ccc2c1C=CC2 3.19192 1.634730 1.095930 1.6478 87.72 -0.1743 0.0034 0.1777 1090.8465 0.149862 -364.854163 -364.846448 -364.845504 -364.886594 29.780 -1878.554241 -1889.711978 -1899.787890 -1756.283484 29980 gdb_29981 Cn1ccc2c1cc[nH]2 3.32110 1.663320 1.116050 0.1036 82.77 -0.1694 0.0366 0.2060 1053.3863 0.138954 -380.917031 -380.909264 -380.908320 -380.949738 29.705 -1769.400305 -1779.636232 -1789.119148 -1653.680115 29981 gdb_29982 Cn1ccc2c1cco2 3.39111 1.662550 1.123510 2.6197 78.33 -0.1843 0.0177 0.2021 1033.3700 0.126720 -400.784033 -400.776660 -400.775716 -400.816594 27.947 -1698.213802 -1707.808414 -1716.698334 -1589.139560 29982 gdb_29983 Cn1ccc2c1nc[nH]2 3.32005 1.736040 1.148440 1.5905 78.28 -0.1837 0.0234 0.2071 1014.7652 0.127901 -396.976980 -396.969535 -396.968591 -397.009172 28.144 -1658.414671 -1667.963475 -1676.853395 -1548.748688 29983 gdb_29984 Cn1ccc2c1nco2 3.38736 1.731300 1.154270 1.8710 73.96 -0.1993 0.0017 0.2010 996.3644 0.115481 -416.843539 -416.836392 -416.835448 -416.875607 26.626 -1586.950181 -1595.797430 -1604.094354 -1483.943951 29984 gdb_29985 Cn1cnc2c1C=CC2 3.28810 1.641940 1.110250 3.3714 82.50 -0.1885 -0.0062 0.1823 1065.2566 0.138641 -380.911466 -380.904029 -380.903085 -380.943437 28.459 -1765.908217 -1776.351222 -1785.834138 -1649.726181 29985 gdb_29986 Cn1cnc2c1cc[nH]2 3.43805 1.672160 1.133040 2.0184 78.02 -0.1840 0.0240 0.2079 1026.7698 0.128074 -396.977379 -396.970039 -396.969095 -397.009127 28.109 -1658.665047 -1668.279740 -1677.169660 -1548.720450 29986 gdb_29987 Cn1cnc2c1cco2 3.51703 1.673780 1.142250 4.4309 73.56 -0.1999 0.0052 0.2051 1006.2415 0.115723 -416.842838 -416.835843 -416.834899 -416.874420 26.457 -1586.510297 -1595.452928 -1603.749852 -1483.199098 29987 gdb_29988 Cn1cnc2c1nc[nH]2 3.43267 1.741330 1.163730 0.3665 73.34 -0.1988 0.0115 0.2102 989.8143 0.116839 -413.034302 -413.027182 -413.026238 -413.066123 26.608 -1545.780570 -1554.644135 -1562.941059 -1442.259155 29988 gdb_29989 Cn1cnc2c1nco2 3.51000 1.738810 1.171370 3.0390 69.02 -0.2162 -0.0105 0.2058 970.8870 0.104319 -432.899193 -432.892353 -432.891409 -432.930832 25.180 -1473.269395 -1481.420110 -1489.124038 -1376.371338 29989 gdb_29990 OC1C=CC2=C1C=CN2 3.26322 1.582120 1.114100 3.2730 78.81 -0.1829 -0.0151 0.1677 1040.5257 0.127073 -400.777203 -400.770020 -400.769076 -400.808612 28.700 -1693.927915 -1703.641754 -1712.531674 -1584.130783 29990 gdb_29991 OC1C=CC2=C1C=CO2 3.32362 1.583860 1.120130 0.8179 74.16 -0.1988 -0.0311 0.1677 1020.9762 0.114491 -420.642513 -420.635596 -420.634651 -420.673795 27.281 -1621.679666 -1630.671870 -1638.968167 -1518.540405 29991 gdb_29992 OC1C=CC2=C1N=CN2 3.27709 1.633170 1.139210 4.6943 73.68 -0.1976 -0.0248 0.1728 1006.8983 0.115559 -416.831631 -416.824616 -416.823672 -416.862982 27.442 -1579.477804 -1588.407884 -1596.704808 -1476.021650 29992 gdb_29993 OC1C=CC2=C1N=CO2 3.33655 1.631100 1.143690 2.4501 69.26 -0.2150 -0.0421 0.1729 988.8028 0.102928 -436.697399 -436.690628 -436.689684 -436.728625 26.136 -1507.516954 -1515.711594 -1523.415522 -1410.719926 29993 gdb_29994 CC1C=CC2=C1NC=C2 3.14209 1.617210 1.132280 2.0886 84.99 -0.1799 0.0101 0.1900 1075.6861 0.150571 -364.855862 -364.848427 -364.847483 -364.887470 29.913 -1879.620378 -1890.953818 -1901.029730 -1756.833182 29994 gdb_29995 CC1C=CC2=C1NC=N2 3.22476 1.628630 1.147770 3.8226 80.33 -0.1919 0.0007 0.1926 1047.6617 0.139242 -380.912750 -380.905548 -380.904604 -380.944238 28.525 -1766.713939 -1777.304408 -1786.787324 -1650.228816 29995 gdb_29996 CC1C=CC2=C1OC=C2 3.14387 1.654720 1.150250 0.3709 80.22 -0.1961 -0.0050 0.1911 1049.3777 0.138023 -384.721661 -384.714472 -384.713528 -384.753174 28.502 -1807.678981 -1818.278236 -1827.761152 -1691.569736 29996 gdb_29997 CC1C=CC2=C1OC=N2 3.22497 1.662510 1.163990 2.1194 75.74 -0.2094 -0.0155 0.1939 1023.0380 0.126627 -400.778911 -400.771917 -400.770972 -400.810329 27.250 -1694.999700 -1704.832139 -1713.721431 -1585.208216 29997 gdb_29998 Cn1ccc2c1CC=C2 3.18574 1.640810 1.097860 2.3264 85.96 -0.1785 0.0129 0.1914 1086.4105 0.149853 -364.852723 -364.844974 -364.844030 -364.885444 29.747 -1877.650628 -1888.787030 -1898.862942 -1755.561849 29998 gdb_29999 Cn1ccc2c1[nH]cc2 3.25035 1.703010 1.125450 3.3732 81.86 -0.1747 0.0495 0.2242 1047.6464 0.138306 -380.911343 -380.903223 -380.902279 -380.945638 30.080 -1765.831034 -1775.845450 -1785.328366 -1651.107328 29999 gdb_30000 Cn1ccc2c1[nH]cn2 3.35790 1.704500 1.138760 5.2482 77.55 -0.1860 0.0348 0.2208 1021.2175 0.127235 -396.967029 -396.959316 -396.958372 -397.000611 28.505 -1652.170329 -1661.550961 -1670.440881 -1543.376583 30000 gdb_30001 Cn1ccc2c1occ2 3.24732 1.752740 1.146800 1.6165 77.37 -0.1887 0.0321 0.2208 1019.1849 0.126601 -400.781259 -400.773844 -400.772900 -400.813482 28.099 -1696.473092 -1706.041349 -1714.931269 -1587.186752 30001 gdb_30002 Cn1ccc2c1ocn2 3.35246 1.749960 1.158420 3.5976 73.16 -0.2016 0.0129 0.2146 994.4006 0.115159 -416.836867 -416.829634 -416.828690 -416.869062 26.844 -1582.763441 -1591.556724 -1599.853648 -1479.836904 30002 gdb_30003 Cn1cnc2c1CC=C2 3.28605 1.644610 1.111260 4.0942 81.25 -0.1899 0.0036 0.1936 1061.9362 0.138731 -380.910306 -380.902876 -380.901932 -380.942268 28.385 -1765.180307 -1775.627704 -1785.110620 -1648.992623 30003 gdb_30004 Cn1cnc2c1[nH]cc2 3.34982 1.708100 1.139420 5.2790 77.50 -0.1853 0.0353 0.2207 1022.9669 0.127369 -396.967726 -396.960058 -396.959114 -396.999958 28.585 -1652.607702 -1662.016572 -1670.906492 -1542.966820 30004 gdb_30005 Cn1cnc2c1[nH]cn2 3.47041 1.713440 1.155480 7.1654 73.15 -0.1993 0.0214 0.2208 995.4337 0.116201 -413.023306 -413.016020 -413.015076 -413.055170 27.048 -1538.880481 -1547.639879 -1555.936803 -1435.386049 30005 gdb_30006 Cn1cnc2c1occ2 3.34228 1.755580 1.159420 3.2503 72.99 -0.2008 0.0196 0.2205 995.6972 0.115389 -416.835513 -416.828376 -416.827432 -416.867409 26.685 -1581.913793 -1590.767318 -1599.064242 -1478.799632 30006 gdb_30007 Cn1cnc2c1ocn2 3.46227 1.755920 1.173690 5.2560 68.77 -0.2163 0.0007 0.2170 969.8771 0.103875 -432.890867 -432.883925 -432.882981 -432.922619 25.478 -1468.044755 -1476.131464 -1483.835392 -1371.217607 30007 gdb_30008 OC1C=CC2=C1NC=C2 3.21745 1.609180 1.123500 1.3820 77.37 -0.1868 -0.0112 0.1756 1035.6595 0.127213 -400.776342 -400.769191 -400.768246 -400.807772 28.568 -1693.387630 -1703.121549 -1712.010842 -1583.603675 30008 gdb_30009 OC1C=CC2=C1NC=N2 3.31254 1.614890 1.135820 2.2965 72.61 -0.1993 -0.0209 0.1784 1009.0207 0.115825 -416.832459 -416.825529 -416.824585 -416.863779 27.214 -1579.997381 -1588.980800 -1597.277724 -1476.521774 30009 gdb_30010 OC1C=CC2=C1OC=C2 3.23696 1.635060 1.136450 1.8441 72.54 -0.2038 -0.0269 0.1769 1012.9643 0.114523 -420.639281 -420.632345 -420.631401 -420.670620 27.260 -1619.651557 -1628.631839 -1636.928763 -1516.548063 30010 gdb_30011 OC1C=CC2=C1OC=N2 3.32986 1.638640 1.147510 0.6331 68.01 -0.2176 -0.0376 0.1800 987.4467 0.103081 -436.696055 -436.689310 -436.688365 -436.727305 26.023 -1506.673582 -1514.884537 -1522.587838 -1409.891614 30011 gdb_30012 Cn1ccc2c1CCC2 2.98913 1.556950 1.054430 1.9107 87.13 -0.1855 0.0497 0.2352 1159.8974 0.173950 -366.059045 -366.050826 -366.049882 -366.092235 31.140 -2006.776920 -2019.395498 -2030.657402 -1871.611481 30012 gdb_30013 Cn1ccc2c1CCN2 3.09477 1.569040 1.068440 1.9895 83.92 -0.1623 0.0478 0.2102 1127.7115 0.162635 -382.093506 -382.085443 -382.084499 -382.126347 30.631 -1879.797336 -1891.624625 -1902.293533 -1750.790271 30013 gdb_30014 Cn1ccc2c1CCO2 3.15117 1.574750 1.074210 3.0641 79.60 -0.1736 0.0423 0.2160 1106.4656 0.149814 -401.969705 -401.961670 -401.960726 -402.002796 29.809 -1814.382033 -1825.338340 -1835.414252 -1692.269409 30014 gdb_30015 Cn1ccc2c1COC2 3.11179 1.561670 1.060710 2.9387 79.61 -0.1964 0.0406 0.2370 1112.7361 0.149649 -401.970435 -401.962276 -401.961332 -402.003961 29.628 -1814.840114 -1825.718610 -1835.794522 -1693.000457 30015 gdb_30016 Cn1ccc2c1NCC2 3.01043 1.616980 1.081290 1.6585 83.66 -0.1686 0.0531 0.2216 1120.2385 0.162682 -382.094915 -382.086862 -382.085918 -382.127553 30.655 -1880.681496 -1892.515061 -1903.183969 -1751.547046 30016 gdb_30017 Cn1ccc2c1OCC2 3.03330 1.654770 1.094650 0.8356 79.42 -0.1683 0.0573 0.2256 1094.6691 0.149713 -401.972010 -401.963815 -401.962871 -402.005534 30.025 -1815.828441 -1826.684347 -1836.760259 -1693.987528 30017 gdb_30018 Cn1ccc2c1OCO2 3.21632 1.665810 1.118210 2.2099 71.93 -0.1685 0.0419 0.2104 1040.8950 0.125671 -437.877606 -437.869833 -437.868889 -437.910120 28.648 -1620.255848 -1629.598830 -1638.488750 -1510.896090 30018 gdb_30019 Cn1cnc2c1CCC2 3.06788 1.563770 1.066240 3.7397 82.51 -0.2008 0.0363 0.2371 1135.1456 0.162821 -382.118075 -382.110113 -382.109169 -382.150846 29.806 -1895.214604 -1907.105273 -1917.774181 -1766.163614 30019 gdb_30020 Cn1cnc2c1CCN2 3.19025 1.577900 1.082970 3.7244 79.34 -0.1719 0.0346 0.2065 1101.5446 0.151556 -398.154412 -398.146632 -398.145687 -398.186827 29.247 -1769.412228 -1780.527922 -1790.603207 -1646.515218 30020 gdb_30021 Cn1cnc2c1CCO2 3.25160 1.585780 1.089860 4.9997 74.96 -0.1852 0.0275 0.2127 1079.9968 0.138794 -418.030084 -418.022338 -418.021394 -418.062709 28.367 -1703.666227 -1713.914704 -1723.397620 -1587.638558 30021 gdb_30022 Cn1cnc2c1COC2 3.20415 1.566390 1.073390 4.1951 75.21 -0.2116 0.0260 0.2376 1087.9381 0.138523 -418.027399 -418.019559 -418.018615 -418.060266 28.291 -1701.981366 -1712.170857 -1721.653773 -1586.105554 30022 gdb_30023 Cn1cnc2c1OCC2 3.10735 1.658190 1.104270 2.7180 74.99 -0.1825 0.0438 0.2264 1071.9455 0.138400 -418.027657 -418.019633 -418.018689 -418.061351 28.694 -1702.143263 -1712.217292 -1721.700208 -1586.786401 30023 gdb_30024 Cn1cnc2c1OCO2 3.31249 1.673250 1.131850 3.9986 67.45 -0.1792 0.0270 0.2062 1016.4450 0.114311 -453.933505 -453.925923 -453.924979 -453.965934 27.372 -1506.728803 -1515.302458 -1523.599382 -1403.693080 30024 gdb_30025 CC1C=CC2=CC=CN12 3.16322 1.697460 1.177820 1.8878 86.96 -0.1839 -0.0091 0.1747 1044.6639 0.150426 -364.865291 -364.858017 -364.857073 -364.896807 29.242 -1885.537161 -1896.971630 -1907.047542 -1762.692234 30025 gdb_30026 CC1C=CC2=CN=CN12 3.22730 1.694800 1.184100 3.9696 81.75 -0.2021 -0.0204 0.1817 1021.7137 0.139409 -380.922079 -380.915043 -380.914098 -380.953457 27.755 -1772.567970 -1783.262606 -1792.744895 -1656.013821 30026 gdb_30027 CC1C=CC2=NC=CN12 3.23909 1.715940 1.195900 3.9858 81.35 -0.2023 -0.0224 0.1799 1016.1624 0.139230 -380.923920 -380.916873 -380.915929 -380.955291 27.873 -1773.723214 -1784.410948 -1793.893864 -1657.164673 30027 gdb_30028 CC1C=CC2=CNC=C12 3.17715 1.582300 1.119690 1.7637 86.09 -0.1878 0.0113 0.1991 1083.0512 0.150717 -364.859316 -364.851919 -364.850974 -364.890818 29.921 -1881.787794 -1893.145080 -1903.220364 -1758.934082 30028 gdb_30029 CC1C=CC2=COC=C12 3.21130 1.579290 1.122250 1.1309 81.37 -0.2067 -0.0074 0.1993 1064.6795 0.138401 -384.726042 -384.718961 -384.718017 -384.757391 28.330 -1810.428098 -1821.095124 -1830.578040 -1694.215942 30029 gdb_30030 Cn1cnc2c1c[nH]c2 3.39984 1.666820 1.126420 3.6856 78.69 -0.1792 0.0173 0.1966 1030.3792 0.127978 -396.969897 -396.962578 -396.961634 -397.001615 28.187 -1653.970024 -1663.597895 -1672.487815 -1544.006602 30030 gdb_30031 Cn1cnc2c1coc2 3.43817 1.662700 1.128710 3.7573 74.29 -0.1952 -0.0076 0.1877 1012.7390 0.115529 -416.833604 -416.826599 -416.825654 -416.865180 26.614 -1580.715879 -1589.652234 -1597.948531 -1477.400915 30031 gdb_30032 OC1C=CC2=CNC=C12 3.25035 1.578910 1.115690 2.9849 78.60 -0.1974 -0.0041 0.1933 1039.8391 0.127303 -400.780791 -400.773646 -400.772702 -400.812131 28.648 -1696.179417 -1705.917102 -1714.807022 -1586.338987 30032 gdb_30033 OC1C=CC2=COC=C12 3.28954 1.575300 1.118860 1.3124 74.00 -0.2181 -0.0209 0.1972 1021.2683 0.114961 -420.646872 -420.640050 -420.639106 -420.678043 27.058 -1624.414978 -1633.466795 -1641.763719 -1521.206063 30033 gdb_30034 CC1C=CN2C=CC=C12 3.22679 1.639380 1.154710 1.4912 85.78 -0.1985 -0.0013 0.1972 1061.5303 0.150295 -364.859722 -364.852421 -364.851477 -364.891258 29.350 -1882.042563 -1893.460089 -1903.536001 -1759.210186 30034 gdb_30035 CC1C=CN2C=CN=C12 3.22576 1.705480 1.185480 3.1813 80.39 -0.2123 -0.0133 0.1991 1024.9575 0.139004 -380.918411 -380.911294 -380.910350 -380.949854 28.068 -1770.266267 -1780.910075 -1790.392991 -1653.752906 30035 gdb_30036 CC1C=CN2C=NC=C12 3.29840 1.634760 1.160640 3.7316 80.74 -0.2161 -0.0146 0.2014 1038.4759 0.139269 -380.916196 -380.909126 -380.908182 -380.947618 27.858 -1768.876335 -1779.549636 -1789.032552 -1652.349796 30036 gdb_30037 Cn1ccn2c1ncc2 3.34662 1.797420 1.178290 3.3839 77.40 -0.1901 0.0259 0.2160 997.3046 0.127475 -396.974583 -396.967235 -396.966291 -397.006826 27.705 -1656.910532 -1666.520204 -1675.410124 -1547.276552 30037 gdb_30038 OC1C=CN2C=CC=C12 3.29926 1.639720 1.153420 2.0972 78.49 -0.2066 -0.0201 0.1865 1017.1051 0.126817 -400.780640 -400.773575 -400.772631 -400.812045 28.103 -1696.084663 -1705.872549 -1714.762469 -1586.285021 30038 gdb_30039 OC1C=CN2C=CN=C12 3.31311 1.695170 1.178340 3.9881 72.98 -0.2198 -0.0328 0.1870 984.6669 0.115275 -416.835793 -416.828844 -416.827900 -416.867190 26.957 -1582.089496 -1591.060992 -1599.357916 -1478.662208 30039 gdb_30040 OC1C=CN2C=NC=C12 3.37665 1.633960 1.159190 3.3345 73.49 -0.2302 -0.0331 0.1971 994.2046 0.115753 -416.836480 -416.829652 -416.828708 -416.867746 26.622 -1582.520595 -1591.568019 -1599.864943 -1479.011103 30040 gdb_30041 Cc1cccn(c1=O)C 2.40719 1.811870 1.047060 3.3481 83.72 -0.2057 -0.0270 0.1787 1132.6148 0.148635 -402.031637 -402.023040 -402.022096 -402.064993 31.806 -1853.244920 -1863.848567 -1873.924479 -1731.298586 30041 gdb_30042 Cn1cccc(c1=O)N 2.42072 1.866730 1.061830 2.5270 81.56 -0.1826 -0.0140 0.1687 1093.1000 0.138105 -418.084781 -418.076549 -418.075605 -418.117492 31.533 -1737.989087 -1747.932595 -1757.415511 -1622.015384 30042 gdb_30043 Cc1c(=O)n(ccn1)C 2.48866 1.818420 1.064450 3.4024 80.07 -0.2192 -0.0471 0.1721 1102.6526 0.136635 -418.077218 -418.068746 -418.067801 -418.110526 30.941 -1733.243236 -1743.036142 -1752.518430 -1617.644156 30043 gdb_30044 Cn1ccnc(c1=O)N 2.51095 1.867170 1.078420 1.6720 77.49 -0.1956 -0.0284 0.1673 1064.2929 0.126021 -434.140293 -434.131878 -434.130934 -434.174717 30.897 -1624.219195 -1633.158688 -1642.048608 -1515.697789 30044 gdb_30045 CN1C=CN=C(O)C1=N 2.52333 1.845340 1.072930 2.0799 77.40 -0.1934 -0.0309 0.1625 1065.7241 0.126695 -434.111361 -434.103554 -434.102610 -434.143598 29.899 -1606.064105 -1615.385124 -1624.275044 -1496.170336 30045 gdb_30046 Cc1cncn(c1=O)C 2.44223 1.829470 1.059610 1.7673 78.46 -0.2321 -0.0369 0.1952 1105.5818 0.137341 -418.087983 -418.079576 -418.078632 -418.121086 30.611 -1739.998371 -1749.832064 -1759.314980 -1624.270651 30046 gdb_30047 Cn1cncc(c1=O)N 2.45350 1.887200 1.074780 1.0709 76.74 -0.2008 -0.0241 0.1766 1066.0663 0.126675 -434.139652 -434.131585 -434.130641 -434.172146 30.387 -1623.816962 -1632.974828 -1641.864748 -1514.084463 30047 gdb_30048 CN1C=NC=C(O)C1=N 2.46189 1.857270 1.065610 0.9107 76.44 -0.2014 -0.0232 0.1782 1069.8729 0.126675 -434.107729 -434.099839 -434.098895 -434.139930 30.054 -1603.784992 -1613.053928 -1621.943848 -1493.868633 30048 gdb_30049 CC(=O)c1cccn1C 2.68558 1.547170 0.993730 2.0022 83.43 -0.2209 -0.0323 0.1887 1174.0937 0.147977 -402.016532 -402.007711 -402.006766 -402.050272 32.238 -1843.766397 -1854.229482 -1864.304766 -1722.061026 30049 gdb_30050 Cn1cccc1C(=O)N 2.76014 1.558510 1.006530 1.9352 78.85 -0.2162 -0.0118 0.2044 1136.4475 0.137691 -418.083980 -418.075441 -418.074497 -418.117353 31.856 -1737.486452 -1747.237315 -1756.720231 -1621.928160 30050 gdb_30051 CC(=O)c1nccn1C 2.69572 1.602710 1.017720 2.6463 78.79 -0.2356 -0.0451 0.1905 1138.3130 0.136317 -418.075636 -418.066866 -418.065922 -418.109701 31.122 -1732.250517 -1741.856425 -1751.339341 -1617.126461 30051 gdb_30052 Cn1ccnc1C(=O)N 2.75694 1.632040 1.031710 1.5636 73.86 -0.2311 -0.0200 0.2112 1097.9746 0.126100 -434.148726 -434.140151 -434.139207 -434.182429 30.780 -1629.510979 -1638.350070 -1647.239990 -1520.537138 30052 gdb_30053 CC(=O)c1cncn1C 2.71430 1.546330 0.997310 0.8910 77.79 -0.2411 -0.0441 0.1971 1152.6327 0.136640 -418.075018 -418.066315 -418.065371 -418.108851 30.975 -1731.862717 -1741.510667 -1750.993583 -1616.593078 30053 gdb_30054 Cn1cncc1C(=O)N 2.79304 1.558190 1.009670 1.2391 73.42 -0.2361 -0.0222 0.2139 1114.8571 0.126359 -434.143000 -434.134573 -434.133629 -434.176450 30.629 -1625.917862 -1634.849825 -1643.739745 -1516.785262 30054 gdb_30055 Cn1cccc1C2CC2 2.92758 1.379840 1.001740 2.0045 86.82 -0.1909 0.0449 0.2358 1217.5627 0.172276 -366.035721 -366.026985 -366.026041 -366.070007 32.595 -1992.140900 -2004.435056 -2015.696960 -1857.663211 30055 gdb_30056 CN1C=CC=C1C1CN1 2.96271 1.386320 1.009020 1.1714 83.51 -0.2006 0.0322 0.2329 1190.0868 0.161504 -382.076133 -382.067672 -382.066728 -382.109783 31.482 -1868.895622 -1880.473163 -1891.142071 -1740.396211 30056 gdb_30057 CN1C=CC=C1C1CO1 3.01842 1.402270 1.013670 1.3042 79.74 -0.2054 0.0298 0.2352 1166.4789 0.148407 -401.956692 -401.948232 -401.947288 -401.990749 30.788 -1806.216258 -1816.905874 -1826.981786 -1684.709808 30057 gdb_30058 Cn1cccc1N2CC2 2.97961 1.463090 1.047130 1.7976 84.07 -0.1799 0.0508 0.2307 1159.8972 0.160536 -382.070050 -382.061558 -382.060614 -382.103663 31.752 -1865.078485 -1876.636573 -1887.305481 -1736.555856 30058 gdb_30059 Cn1ccnc1C2CC2 3.01057 1.356670 1.015960 3.5927 83.46 -0.2016 0.0342 0.2357 1202.6612 0.160992 -382.099115 -382.090486 -382.089542 -382.134361 31.337 -1883.317034 -1894.789153 -1905.458061 -1755.819128 30059 gdb_30060 CN1C=CN=C1C1CN1 3.04573 1.379150 1.024080 3.9664 79.84 -0.2083 0.0223 0.2306 1169.7218 0.150220 -398.140275 -398.131946 -398.131002 -398.174309 30.156 -1760.541133 -1771.312325 -1781.388237 -1638.660060 30060 gdb_30061 CN1C=CN=C1C1CO1 3.26327 1.419270 1.066080 3.1210 75.82 -0.2181 0.0130 0.2311 1110.3604 0.137624 -418.017972 -418.010042 -418.009098 -418.050692 29.394 -1696.065838 -1706.198854 -1715.681770 -1580.097782 30061 gdb_30062 Cn1ccnc1N2CC2 3.04306 1.452970 1.071720 2.2041 80.09 -0.2085 0.0357 0.2443 1138.0519 0.149519 -398.136900 -398.128635 -398.127691 -398.171667 30.228 -1758.423290 -1769.234643 -1779.310555 -1637.002181 30062 gdb_30063 Cn1cncc1C2CC2 2.95914 1.380120 1.005170 4.0036 81.98 -0.2100 0.0331 0.2431 1196.0296 0.161309 -382.096098 -382.087661 -382.086717 -382.129862 31.141 -1881.423839 -1893.016440 -1903.685348 -1752.995965 30063 gdb_30064 CN1C=NC=C1C1CN1 2.99502 1.384100 1.011600 2.4155 78.70 -0.2194 0.0206 0.2400 1169.7820 0.150292 -398.136009 -398.127720 -398.126776 -398.169675 30.110 -1757.864180 -1768.660472 -1778.736384 -1635.752183 30064 gdb_30065 CN1C=NC=C1C1CO1 3.05420 1.405910 1.019100 2.7316 74.88 -0.2257 0.0188 0.2445 1142.8812 0.137337 -418.016316 -418.008090 -418.007146 -418.050212 29.366 -1695.026683 -1704.973956 -1714.456872 -1579.796578 30065 gdb_30066 Cn1cccc1CC#C 3.03368 1.247120 1.002920 1.7236 84.68 -0.1994 0.0371 0.2365 1211.9457 0.147374 -364.813410 -364.804445 -364.803500 -364.847449 33.157 -1852.981366 -1863.354718 -1873.430002 -1731.719645 30066 gdb_30067 Cn1cccc1CC#N 3.08230 1.258790 1.004770 3.3310 79.61 -0.2144 0.0202 0.2346 1181.5081 0.137150 -380.921942 -380.913337 -380.912393 -380.955979 31.004 -1772.482002 -1782.192076 -1791.674992 -1657.596399 30067 gdb_30068 Cn1ccnc1CC#C 3.07602 1.280070 1.015510 3.4888 80.06 -0.2180 0.0246 0.2427 1180.0449 0.136128 -380.875183 -380.866415 -380.865471 -380.909131 31.858 -1743.140308 -1752.748099 -1762.231015 -1628.198857 30068 gdb_30069 Cn1ccnc1CC#N 3.13813 1.298470 1.021580 3.9359 74.83 -0.2323 0.0088 0.2410 1145.5016 0.125765 -396.982944 -396.974475 -396.973531 -397.017248 29.759 -1662.157134 -1671.063370 -1679.953290 -1553.816450 30069 gdb_30070 Cn1cncc1CC#C 3.09656 1.249710 1.004580 3.6237 79.83 -0.2194 0.0266 0.2460 1188.0736 0.136341 -380.873422 -380.864718 -380.863774 -380.907186 31.701 -1742.035265 -1751.683216 -1761.166132 -1626.978352 30070 gdb_30071 Cn1cncc1CC#N 3.14876 1.260610 1.005490 3.3333 74.89 -0.2352 0.0095 0.2447 1158.3703 0.126084 -396.980957 -396.972624 -396.971679 -397.014597 29.588 -1660.910274 -1669.901850 -1678.791143 -1552.152924 30071 gdb_30072 Cn1cccc1CC=O 3.01603 1.262200 0.990740 1.3175 81.32 -0.2045 -0.0263 0.1783 1201.7010 0.147681 -401.994505 -401.985682 -401.984738 -402.028679 31.813 -1829.944256 -1840.406086 -1850.481998 -1708.511224 30072 gdb_30073 Cn1cccc1NC=O 3.05998 1.377880 1.076520 2.8824 77.46 -0.2010 0.0123 0.2133 1123.0394 0.137213 -418.064466 -418.055933 -418.054989 -418.097996 31.083 -1725.241242 -1734.995869 -1744.478785 -1609.781468 30073 gdb_30074 CN1C=CC=C1OC=N 3.32856 1.172220 0.890150 2.3043 79.47 -0.2013 0.0107 0.2120 1275.3043 0.136240 -418.033068 -418.024247 -418.023303 -418.067911 31.238 -1705.538714 -1715.112619 -1724.595535 -1590.902860 30074 gdb_30075 Cn1cccc1OC=O 3.32496 1.172500 0.897000 3.3084 74.06 -0.2126 -0.0066 0.2060 1243.9866 0.123997 -437.935629 -437.927022 -437.926077 -437.969990 30.222 -1656.665803 -1665.485442 -1674.374735 -1548.465054 30075 gdb_30076 Cn1ccnc1CC=O 3.03420 1.294430 1.004790 2.2162 76.34 -0.2215 -0.0345 0.1870 1170.6027 0.136442 -418.055961 -418.047319 -418.046375 -418.090100 30.530 -1719.904278 -1729.590507 -1739.073423 -1604.826657 30076 gdb_30077 Cn1ccnc1NC=O 3.14041 1.428320 1.077500 2.5053 73.25 -0.2144 -0.0016 0.2128 1092.5117 0.126120 -434.128186 -434.119877 -434.118933 -434.161762 29.646 -1616.621944 -1625.627953 -1634.517873 -1507.568410 30077 gdb_30078 CN1C=CN=C1OC=N 3.41918 1.199210 0.892840 2.3000 75.13 -0.2139 0.0064 0.2203 1250.3018 0.125204 -434.100341 -434.091691 -434.090747 -434.135146 29.907 -1599.148956 -1607.940984 -1616.830904 -1490.866630 30078 gdb_30079 Cn1ccnc1OC=O 3.41786 1.190690 0.892000 4.3486 70.02 -0.2257 -0.0132 0.2125 1226.9464 0.112796 -454.000817 -453.992344 -453.991400 -454.035361 28.966 -1548.967688 -1556.982233 -1565.279157 -1447.259147 30079 gdb_30080 Cn1cncc1CC=O 3.05510 1.266290 0.995840 2.0053 76.11 -0.2238 -0.0353 0.1885 1176.8805 0.136501 -418.053969 -418.045328 -418.044384 -418.088099 30.450 -1718.654280 -1728.341136 -1737.824052 -1603.571012 30080 gdb_30081 Cn1cncc1NC=O 3.12117 1.311640 0.928990 6.9068 75.15 -0.2045 -0.0022 0.2024 1195.0201 0.125635 -434.120439 -434.111966 -434.111022 -434.154478 30.021 -1611.760632 -1620.663729 -1629.553649 -1502.997634 30081 gdb_30082 CN1C=NC=C1OC=N 2.95697 1.449240 1.147370 4.5628 71.82 -0.2162 0.0032 0.2194 1072.5989 0.125595 -434.091784 -434.083513 -434.082569 -434.125176 29.506 -1593.779361 -1602.809216 -1611.699136 -1484.610365 30082 gdb_30083 Cn1cncc1OC=O 3.36716 1.169070 0.896210 3.2011 69.51 -0.2328 -0.0158 0.2170 1225.2754 0.112783 -453.992957 -453.984546 -453.983602 -454.027315 28.825 -1544.035468 -1552.088918 -1560.385842 -1442.210210 30083 gdb_30084 CN1C=CNC(=N)C1=O 2.47420 1.847590 1.064870 6.0411 77.93 -0.1963 -0.0220 0.1743 1075.7047 0.125854 -434.112351 -434.104096 -434.103152 -434.145541 30.586 -1606.685339 -1615.725233 -1624.615153 -1497.389586 30084 gdb_30085 CN1C=CNC(=O)C1=N 2.48735 1.851110 1.068310 4.9424 76.57 -0.1956 -0.0243 0.1714 1068.3208 0.126762 -434.123888 -434.115874 -434.114930 -434.156535 30.075 -1613.924910 -1623.116034 -1632.005954 -1504.288420 30085 gdb_30086 Cn1cc[nH]c(=O)c1=O 2.49952 1.837850 1.066270 6.3729 72.22 -0.2114 -0.0345 0.1769 1056.6849 0.114026 -454.018370 -454.010355 -454.009411 -454.051403 29.337 -1559.982354 -1568.284298 -1576.581222 -1457.325647 30086 gdb_30087 CN1C=COC(=N)C1=N 2.52162 1.851370 1.074680 3.7664 76.97 -0.2029 -0.0308 0.1721 1067.2565 0.125891 -434.087417 -434.079310 -434.078366 -434.120412 30.049 -1591.039029 -1600.171795 -1609.061715 -1481.620913 30087 gdb_30088 CN1C=COC(=N)C1=O 2.53134 1.844150 1.074160 5.2973 72.87 -0.2184 -0.0407 0.1778 1054.3169 0.113159 -453.981913 -453.973840 -453.972895 -454.015145 29.282 -1537.105258 -1545.370807 -1553.667103 -1434.573425 30088 gdb_30089 CN1C=COC(=O)C1=N 2.53765 1.853440 1.078290 4.6618 71.96 -0.2140 -0.0461 0.1679 1047.4767 0.113712 -453.988126 -453.980202 -453.979258 -454.020915 29.061 -1541.003972 -1549.363019 -1557.659943 -1438.194152 30089 gdb_30090 Cn1ccoc(=O)c1=O 2.54671 1.842410 1.076320 6.2412 67.53 -0.2322 -0.0558 0.1765 1035.7820 0.101002 -473.882315 -473.874398 -473.873454 -473.915427 28.351 -1486.877555 -1494.352443 -1502.056371 -1391.007985 30090 gdb_30091 CC1CC1C1=CC=CN1 3.48051 1.113060 1.033710 1.8480 86.24 -0.1927 0.0446 0.2373 1254.1547 0.172768 -366.042229 -366.033755 -366.032811 -366.075908 32.703 -1996.224728 -2008.683292 -2019.945196 -1861.366142 30091 gdb_30092 CC1CC1C1=CC=CO1 3.62005 1.144370 1.052470 0.4377 83.79 -0.2031 0.0210 0.2241 1219.9638 0.160283 -385.912489 -385.904324 -385.903379 -385.945635 31.361 -1927.082649 -1938.846560 -1949.514841 -1798.627164 30092 gdb_30093 CC1CC1C1=CN=CN1 3.55951 1.113270 1.035970 3.7663 81.68 -0.2123 0.0312 0.2436 1230.1045 0.161622 -382.101554 -382.093332 -382.092388 -382.134963 31.230 -1884.847528 -1896.575044 -1907.243952 -1756.196888 30093 gdb_30094 CC1CC1C1=CN=CO1 3.72229 1.140550 1.047580 2.2909 79.35 -0.2228 0.0053 0.2281 1199.3301 0.149090 -401.972974 -401.965005 -401.964061 -402.006012 30.011 -1816.433360 -1827.431082 -1837.506994 -1694.287478 30094 gdb_30095 CC1CC1C1=NC=CN1 3.53827 1.167330 1.056480 3.2689 81.56 -0.2121 0.0343 0.2463 1208.6061 0.161402 -382.102510 -382.094227 -382.093283 -382.136464 31.340 -1885.447427 -1897.136665 -1907.805573 -1757.138779 30095 gdb_30096 CC1CC1C1=NC=CO1 3.70511 1.142270 1.056270 1.0564 79.31 -0.2256 0.0085 0.2341 1200.8700 0.149001 -401.976282 -401.968324 -401.967380 -402.009334 30.068 -1818.509159 -1829.513785 -1839.589697 -1696.372063 30096 gdb_30097 CC1CN1C1=CC=CN1 3.62487 1.216740 1.027850 2.4031 83.52 -0.1724 0.0582 0.2305 1202.0740 0.160499 -382.075490 -382.067094 -382.066149 -382.108907 32.241 -1868.492134 -1880.110463 -1890.778743 -1739.846514 30097 gdb_30098 CC1CN1C1=CC=CO1 3.60912 1.200250 1.155870 1.3744 79.95 -0.1937 0.0262 0.2200 1143.7520 0.148095 -401.947582 -401.939487 -401.938542 -401.981405 30.621 -1800.499651 -1811.418308 -1821.493592 -1678.846364 30098 gdb_30099 CC1CN1C1=CN=CO1 3.71453 1.182910 1.165120 3.0023 75.64 -0.2141 0.0082 0.2223 1123.2816 0.136823 -418.007238 -417.999326 -417.998382 -418.041098 29.295 -1689.330157 -1699.474467 -1708.957383 -1574.077461 30099 gdb_30100 CC1CN1C1=NC=CN1 3.65129 1.184100 1.168630 2.5407 79.02 -0.2012 0.0386 0.2398 1141.6184 0.149606 -398.143761 -398.135717 -398.134773 -398.176857 30.565 -1762.728629 -1773.678661 -1783.754573 -1640.258953 30100 gdb_30101 CC1CN1C1=NC=CO1 3.66827 1.276710 1.139760 1.9031 75.20 -0.2124 0.0175 0.2300 1110.3401 0.137102 -418.013533 -418.005707 -418.004763 -418.046458 29.213 -1693.280326 -1703.478602 -1712.961518 -1577.440909 30101 gdb_30102 CC1NC1C1=CC=CN1 3.63037 1.056250 1.051540 3.0782 83.75 -0.1918 0.0417 0.2335 1248.7634 0.161407 -382.084190 -382.075868 -382.074924 -382.117583 31.874 -1873.951462 -1885.616227 -1896.285135 -1745.290782 30102 gdb_30103 CC1NC1C1=CC=CO1 3.77428 1.148090 1.019530 1.6608 80.68 -0.2087 0.0161 0.2248 1214.0460 0.148876 -401.952448 -401.944402 -401.943458 -401.985609 30.485 -1803.553110 -1814.502514 -1824.578426 -1681.484412 30103 gdb_30104 CC1NC1C1=CN=CN1 3.70220 1.061590 1.055660 4.9498 79.07 -0.2111 0.0289 0.2400 1222.4599 0.150156 -398.143102 -398.134993 -398.134049 -398.176422 30.439 -1762.315101 -1773.224345 -1783.300257 -1639.985986 30104 gdb_30105 CC1NC1C1=CN=CO1 3.88049 1.143310 1.018260 2.6651 76.11 -0.2291 0.0007 0.2298 1192.0134 0.137660 -418.012823 -418.004962 -418.004018 -418.045905 29.146 -1692.834794 -1703.011108 -1712.494024 -1577.093897 30105 gdb_30106 CC1NC1C1=NC=CN1 3.68995 1.121770 1.099320 2.8449 78.88 -0.2100 0.0317 0.2417 1186.8636 0.150387 -398.149930 -398.141966 -398.141022 -398.182799 30.291 -1766.599732 -1777.599965 -1787.675877 -1643.987611 30106 gdb_30107 CC1NC1C1=NC=CO1 3.89751 1.139960 1.011750 2.3146 76.20 -0.2311 0.0021 0.2332 1201.1580 0.137433 -418.013856 -418.005993 -418.005049 -418.047036 29.258 -1693.483011 -1703.658070 -1713.140986 -1577.803610 30107 gdb_30108 CC1OC1C1=CC=CN1 3.76068 1.075080 1.023200 2.9884 80.29 -0.2003 0.0318 0.2321 1233.6707 0.148611 -401.967598 -401.959406 -401.958462 -402.000788 31.099 -1813.059871 -1823.917659 -1833.993571 -1691.009371 30108 gdb_30109 CC1OC1C1=CC=CO1 3.88231 1.159570 1.008600 2.0101 77.03 -0.2189 0.0033 0.2222 1196.6037 0.136063 -421.835970 -421.827995 -421.827051 -421.869155 29.728 -1742.733055 -1752.838460 -1762.321376 -1627.416981 30109 gdb_30110 CC1OC1C1=CN=CN1 3.82938 1.075890 1.034030 4.4493 75.57 -0.2201 0.0193 0.2394 1206.6414 0.137336 -418.025865 -418.017878 -418.016934 -418.059039 29.671 -1701.018767 -1711.116014 -1720.598930 -1585.335600 30110 gdb_30111 CC1OC1C1=CN=CO1 3.99230 1.153620 1.007900 1.9940 72.44 -0.2400 -0.0119 0.2281 1174.7287 0.124804 -437.895566 -437.887774 -437.886830 -437.928665 28.411 -1631.525910 -1640.856969 -1649.746889 -1522.533244 30111 gdb_30112 CC1OC1C1=NC=CN1 3.78604 1.134740 1.092440 2.4863 75.19 -0.2191 0.0202 0.2393 1166.5952 0.137515 -418.031294 -418.023412 -418.022468 -418.064109 29.577 -1704.425513 -1714.588649 -1724.071565 -1588.517071 30112 gdb_30113 CC1OC1C1=NC=CO1 4.00047 1.147950 1.011380 2.4587 72.50 -0.2404 -0.0105 0.2298 1180.1340 0.124640 -437.896515 -437.888757 -437.887813 -437.929569 28.478 -1632.121416 -1641.473810 -1650.363730 -1523.100512 30113 gdb_30114 CN1CC1C1=CC=CN1 3.69469 1.112530 1.078010 2.1840 83.38 -0.2004 0.0344 0.2348 1207.8114 0.161003 -382.072417 -382.064104 -382.063160 -382.106267 31.675 -1866.563799 -1878.234211 -1888.903119 -1738.189890 30114 gdb_30115 CN1CC1C1=CC=CO1 3.75669 1.109040 1.087210 1.5996 79.60 -0.2168 0.0092 0.2260 1191.4839 0.148414 -401.942143 -401.934109 -401.933164 -401.975476 30.291 -1797.086630 -1808.043564 -1818.118849 -1675.125863 30115 gdb_30116 CN1CC1C1=CN=CN1 3.80797 1.096870 1.084210 3.5396 78.94 -0.2174 0.0206 0.2380 1187.4612 0.149778 -398.130862 -398.122787 -398.121843 -398.164325 30.264 -1754.634391 -1765.564970 -1775.640882 -1632.395010 30116 gdb_30117 CN1CC1C1=CN=CO1 3.83344 1.121670 1.086490 0.7650 74.93 -0.2350 -0.0060 0.2290 1164.7981 0.137164 -418.002254 -417.994391 -417.993446 -418.035538 28.966 -1686.202652 -1696.377710 -1705.859999 -1570.588511 30117 gdb_30118 CN1CC1C1=NC=CN1 3.83266 1.143240 1.080240 2.8108 80.05 -0.2113 0.0209 0.2322 1179.1109 0.149867 -398.135926 -398.127933 -398.126989 -398.168882 30.307 -1757.812096 -1768.794131 -1778.870043 -1635.254569 30118 gdb_30119 CN1CC1C1=NC=CO1 3.90511 1.159830 1.080330 1.2988 76.37 -0.2251 -0.0049 0.2201 1158.7058 0.137243 -418.005190 -417.997405 -417.996461 -418.038027 29.050 -1688.045018 -1698.269022 -1707.751938 -1572.150381 30119 gdb_30120 OC1CC1C1=CC=CN1 3.73713 1.129480 1.029830 2.9126 80.03 -0.2004 0.0358 0.2363 1199.8185 0.149007 -401.965047 -401.956926 -401.955982 -401.998456 31.434 -1811.459096 -1822.361437 -1832.437349 -1689.546020 30120 gdb_30121 OC1CC1C1=CC=CO1 3.78350 1.206450 1.054950 1.7125 76.64 -0.2094 0.0109 0.2203 1152.1522 0.136777 -421.834772 -421.827061 -421.826117 -421.867271 30.007 -1741.981299 -1752.252367 -1761.735283 -1626.234754 30121 gdb_30122 OC1CC1C1=CN=CN1 3.70665 1.172750 1.050210 3.3414 74.34 -0.2245 0.0236 0.2482 1157.5228 0.137826 -418.023540 -418.015558 -418.014614 -418.056910 29.945 -1699.559808 -1709.660193 -1719.143109 -1583.999633 30122 gdb_30123 OC1CC1C1=CN=CO1 3.88697 1.197610 1.053270 1.6857 72.30 -0.2266 -0.0046 0.2220 1131.8644 0.125452 -437.894352 -437.886796 -437.885852 -437.926806 28.744 -1630.764114 -1640.243265 -1649.133185 -1521.366705 30123 gdb_30124 OC1CC1C1=NC=CN1 3.86265 1.205050 1.026530 2.8699 75.57 -0.2055 0.0342 0.2397 1159.4048 0.138337 -418.029311 -418.021684 -418.020740 -418.061616 29.700 -1703.181163 -1713.504313 -1722.987229 -1586.952691 30124 gdb_30125 OC1CC1C1=NC=CO1 3.91306 1.227760 1.049200 2.4394 72.30 -0.2317 -0.0013 0.2304 1127.2136 0.125683 -437.902122 -437.894796 -437.893851 -437.934367 28.234 -1635.639859 -1645.263337 -1654.152630 -1526.111301 30125 gdb_30126 CC1CC1C1=CNC=C1 3.49990 1.077310 1.016570 1.7742 85.54 -0.1986 0.0491 0.2476 1272.6107 0.172642 -366.039566 -366.031036 -366.030092 -366.073379 32.876 -1994.553672 -2006.977095 -2018.238999 -1859.779171 30126 gdb_30127 CC1CC1C1=CNC=N1 3.56576 1.090430 1.056010 3.2240 81.58 -0.2119 0.0346 0.2465 1233.3566 0.161305 -382.101096 -382.092804 -382.091860 -382.134888 31.491 -1884.560129 -1896.243719 -1906.912627 -1756.149825 30127 gdb_30128 CC1CC1C1=COC=C1 3.54158 1.076730 1.017610 0.8441 81.07 -0.2171 0.0220 0.2391 1253.5824 0.160233 -385.907399 -385.899163 -385.898219 -385.941009 31.353 -1923.888628 -1935.607986 -1946.276894 -1795.724308 30128 gdb_30129 CC1CC1C1=COC=N1 3.61044 1.086350 1.056320 1.2483 77.17 -0.2326 0.0057 0.2383 1216.3041 0.148835 -401.970277 -401.962224 -401.961280 -402.003774 30.120 -1814.740968 -1825.685980 -1835.761892 -1692.883113 30129 gdb_30130 CC1CN1C1=CNC=C1 3.58798 1.182940 1.040190 2.0068 82.76 -0.1780 0.0485 0.2265 1204.4182 0.160532 -382.073574 -382.065200 -382.064256 -382.106838 32.264 -1867.289826 -1878.921961 -1889.590869 -1738.548197 30130 gdb_30131 CC1CN1C1=CNC=N1 3.65625 1.169260 1.145270 3.0048 78.92 -0.1953 0.0328 0.2281 1151.2598 0.149436 -398.138765 -398.130677 -398.129733 -398.172210 30.647 -1759.593594 -1770.516016 -1780.591928 -1637.342918 30131 gdb_30132 CC1CN1C1=COC=C1 3.65608 1.186620 1.019830 1.7485 78.51 -0.1952 0.0232 0.2184 1193.7981 0.148118 -401.941148 -401.933073 -401.932129 -401.974342 30.704 -1796.462258 -1807.393465 -1817.469377 -1674.414268 30132 gdb_30133 CC1CN1C1=COC=N1 3.69333 1.190920 1.117110 1.3827 74.50 -0.2106 0.0045 0.2150 1136.0014 0.136906 -418.006884 -417.999000 -417.998056 -418.040518 29.299 -1689.108018 -1699.269899 -1708.752815 -1573.713506 30133 gdb_30134 CC1NC1C1=CNC=C1 3.63514 1.044740 1.037680 0.8543 82.70 -0.1970 0.0488 0.2458 1256.8821 0.161509 -382.083955 -382.075665 -382.074721 -382.117193 31.901 -1873.803997 -1885.488842 -1896.157750 -1745.046053 30134 gdb_30135 CC1NC1C1=CNC=N1 3.71249 1.071680 1.054030 2.0603 78.59 -0.2115 0.0342 0.2457 1221.3005 0.150181 -398.145614 -398.137560 -398.136615 -398.178693 30.513 -1763.891403 -1774.835160 -1784.910445 -1641.411059 30135 gdb_30136 CC1NC1C1=COC=C1 3.67254 1.043490 1.043000 2.0028 78.13 -0.2157 0.0215 0.2372 1236.7633 0.149025 -401.951195 -401.943167 -401.942223 -401.984322 30.423 -1802.766841 -1813.727541 -1823.803453 -1680.676807 30136 gdb_30137 CC1NC1C1=COC=N1 3.74868 1.070280 1.059010 0.8731 74.06 -0.2323 0.0050 0.2372 1201.6557 0.137646 -418.014085 -418.006240 -418.005295 -418.047126 29.174 -1693.626711 -1703.813064 -1713.295353 -1577.860085 30137 gdb_30138 CC1OC1C1=CNC=C1 3.73507 1.060780 1.027430 2.4280 79.01 -0.2056 0.0400 0.2456 1235.5617 0.148670 -401.968112 -401.959912 -401.958967 -402.001342 31.143 -1813.382411 -1824.235179 -1834.310463 -1691.357011 30138 gdb_30139 CC1OC1C1=CNC=N1 3.81575 1.084400 1.045690 3.3303 74.88 -0.2210 0.0259 0.2469 1200.7864 0.137335 -418.028982 -418.021022 -418.020078 -418.062025 29.751 -1702.974712 -1713.088902 -1722.571818 -1587.209342 30139 gdb_30140 CC1OC1C1=COC=C1 3.77326 1.057750 1.033450 1.9611 74.48 -0.2248 0.0129 0.2377 1216.0990 0.136148 -421.834532 -421.826593 -421.825649 -421.867618 29.687 -1741.830697 -1751.958692 -1761.441608 -1626.452500 30140 gdb_30141 CC1OC1C1=COC=N1 3.85471 1.081730 1.049750 1.2683 70.41 -0.2428 -0.0036 0.2392 1182.1411 0.124777 -437.896591 -437.888846 -437.887902 -437.929554 28.429 -1632.169107 -1641.529659 -1650.419579 -1523.091100 30141 gdb_30142 CN1CC1C1=CNC=C1 3.75743 1.067380 1.039380 2.9236 82.98 -0.2006 0.0395 0.2401 1236.8368 0.161031 -382.071112 -382.062807 -382.061862 -382.104507 31.813 -1865.744899 -1877.420332 -1888.088612 -1737.085474 30142 gdb_30143 CN1CC1C1=CNC=N1 3.85862 1.128810 1.058450 4.1800 79.63 -0.2043 0.0267 0.2310 1189.2352 0.149852 -398.134245 -398.126241 -398.125297 -398.167128 30.377 -1756.757254 -1767.732386 -1777.808298 -1634.153918 30143 gdb_30144 CN1CC1C1=COC=C1 3.82697 1.068190 1.028130 1.1334 78.65 -0.2160 0.0125 0.2285 1221.4211 0.148511 -401.937775 -401.929729 -401.928785 -401.971005 30.367 -1794.345670 -1805.295075 -1815.370987 -1672.320270 30144 gdb_30145 CN1CC1C1=COC=N1 3.92004 1.125970 1.052220 1.4648 75.25 -0.2190 -0.0027 0.2163 1173.3822 0.137318 -418.002111 -417.994321 -417.993377 -418.034905 29.051 -1686.112918 -1696.333785 -1705.816701 -1570.191298 30145 gdb_30146 OC1CC1C1=CNC=C1 3.62494 1.156460 1.012060 3.1659 78.32 -0.2124 0.0325 0.2449 1198.8968 0.149026 -401.962228 -401.954050 -401.953106 -401.995578 31.504 -1809.690148 -1820.556721 -1830.632633 -1687.740049 30146 gdb_30147 OC1CC1C1=CNC=N1 3.86464 1.197710 1.026460 5.0635 75.79 -0.2091 0.0216 0.2308 1158.5741 0.138469 -418.030126 -418.022628 -418.021684 -418.062341 29.467 -1703.692583 -1714.096682 -1723.579598 -1587.407635 30147 gdb_30148 OC1CC1C1=COC=C1 3.67759 1.147320 1.013410 1.6900 73.89 -0.2304 0.0053 0.2357 1182.8725 0.136301 -421.828761 -421.820673 -421.819728 -421.864017 30.154 -1738.209343 -1748.243839 -1757.726128 -1624.192840 30148 gdb_30149 OC1CC1C1=COC=N1 3.91314 1.188080 1.025590 2.5207 71.38 -0.2253 -0.0068 0.2185 1142.7347 0.125885 -437.897260 -437.889941 -437.888997 -437.929418 28.261 -1632.588910 -1642.216781 -1651.106701 -1523.005759 30149 gdb_30150 CC1CC1N1C=CC=C1 3.51813 1.198100 1.044690 2.0194 85.09 -0.2002 0.0436 0.2438 1217.4728 0.172554 -366.033690 -366.025384 -366.024440 -366.066984 32.158 -1990.866429 -2003.430414 -2014.692318 -1855.766251 30150 gdb_30151 CC1CC1N1C=CN=C1 3.59028 1.195140 1.053040 3.9995 80.40 -0.2203 0.0301 0.2504 1192.6467 0.161422 -382.093299 -382.085203 -382.084259 -382.126485 30.748 -1879.667441 -1891.474023 -1902.142931 -1750.876867 30151 gdb_30152 OC1CC1N1C=CC=C1 3.62064 1.244110 1.087020 1.6129 78.23 -0.2129 0.0295 0.2424 1141.8796 0.148474 -401.955055 -401.946825 -401.945881 -401.988781 31.046 -1805.189026 -1816.022969 -1826.098881 -1683.474870 30152 gdb_30153 OC1CC1N1C=CN=C1 3.70956 1.247220 1.057900 3.5701 73.35 -0.2301 0.0190 0.2490 1131.1191 0.137441 -418.013041 -418.005145 -418.004201 -418.046037 29.705 -1692.971591 -1703.125942 -1712.608858 -1577.176728 30153 gdb_30154 CC1CC2=C(C)C=CN12 3.47101 1.269390 0.986300 2.0344 88.46 -0.1903 0.0557 0.2460 1254.2116 0.171593 -366.028982 -366.020178 -366.019234 -366.062994 32.883 -1987.912116 -2000.163602 -2011.425506 -1853.262490 30154 gdb_30155 CC1CC2=C(C)N=CN12 3.58809 1.271380 1.006170 3.9629 83.94 -0.2046 0.0453 0.2500 1222.5605 0.160474 -382.088841 -382.080321 -382.079377 -382.122382 31.525 -1876.870006 -1888.410524 -1899.079432 -1748.302197 30155 gdb_30156 CC1CC2=C(N)C=CN12 3.59085 1.269250 0.984730 2.2384 85.21 -0.1689 0.0522 0.2211 1222.5061 0.160919 -382.071485 -382.062957 -382.062013 -382.104692 32.603 -1865.978960 -1877.514458 -1888.183366 -1737.201563 30156 gdb_30157 CC1CC2=C(N)N=CN12 3.65727 1.281670 1.016940 3.5145 80.62 -0.1774 0.0461 0.2235 1184.1743 0.149909 -398.135120 -398.126879 -398.125935 -398.168090 31.157 -1757.306324 -1768.132737 -1778.208649 -1634.757581 30157 gdb_30158 CC1CC2=C(O)C=CN12 3.63877 1.266440 0.983570 3.0321 80.55 -0.1819 0.0450 0.2269 1198.9933 0.148472 -401.948619 -401.940361 -401.939417 -401.981469 31.581 -1801.150378 -1811.966750 -1822.042663 -1678.886524 30158 gdb_30159 CC1CC2=C(O)N=CN12 3.72977 1.277500 1.014580 3.3326 76.23 -0.1902 0.0395 0.2297 1162.5968 0.137662 -418.015918 -418.008051 -418.007107 -418.048466 29.938 -1694.776935 -1704.949483 -1714.432399 -1578.700947 30159 gdb_30160 CC1CC2=C(C1)C=CN2 4.35315 1.182810 0.964270 1.7320 86.24 -0.1872 0.0508 0.2380 1245.4308 0.174321 -366.063972 -366.056131 -366.055187 -366.096107 31.387 -2009.868656 -2022.724433 -2033.986337 -1874.041196 30160 gdb_30161 CC1CC2=C(C1)C=CO2 4.37441 1.197450 0.976610 0.8393 81.86 -0.2048 0.0253 0.2301 1218.6408 0.161883 -385.931438 -385.923877 -385.922933 -385.963464 29.925 -1938.973317 -1951.116244 -1961.785152 -1809.815022 30161 gdb_30162 CC1CC2=C(C1)N=CN2 4.39816 1.207300 0.984160 3.4765 81.79 -0.2034 0.0355 0.2389 1208.4494 0.163064 -382.122113 -382.114512 -382.113567 -382.154134 29.989 -1897.748486 -1909.865685 -1920.533965 -1768.226863 30162 gdb_30163 CC1CC2=C(C1)N=CO2 4.41142 1.221380 0.996300 1.9450 77.50 -0.2234 0.0077 0.2311 1182.6090 0.150520 -401.990105 -401.982723 -401.981779 -402.022090 28.690 -1827.183216 -1838.549287 -1848.625199 -1704.376567 30163 gdb_30164 CC1CC2=C(N1)C=CN2 3.75393 1.332560 1.114190 1.9655 82.54 -0.1632 0.0502 0.2133 1129.4401 0.162790 -382.100599 -382.092821 -382.091877 -382.132690 31.022 -1884.248257 -1896.254387 -1906.923295 -1754.770560 30164 gdb_30165 CC1CC2=C(N1)C=CO2 3.83113 1.338790 1.116500 1.4411 78.30 -0.1795 0.0250 0.2045 1110.3187 0.150415 -401.967430 -401.959983 -401.959038 -401.999386 29.433 -1812.954450 -1824.279732 -1834.355017 -1690.129603 30165 gdb_30166 CC1CC2=C(N1)N=CN2 3.82569 1.359720 1.135280 3.5994 78.21 -0.1732 0.0344 0.2076 1095.9370 0.151558 -398.160763 -398.153235 -398.152291 -398.192735 29.571 -1773.397537 -1784.671364 -1794.747276 -1650.222541 30166 gdb_30167 CC1CC2=C(N1)N=CO2 3.90676 1.363430 1.135280 2.3243 74.03 -0.1910 0.0067 0.1977 1078.3880 0.139070 -418.027521 -418.020251 -418.019307 -418.059403 28.171 -1702.057922 -1712.605093 -1722.088009 -1585.564013 30167 gdb_30168 CC1CC2=C(N1)OC=C2 3.84875 1.340740 1.115470 1.6512 78.45 -0.1748 0.0377 0.2125 1111.1697 0.150324 -401.970978 -401.963496 -401.962552 -402.002963 29.579 -1815.180852 -1826.484171 -1836.560083 -1692.374203 30168 gdb_30169 CC1CC2=C(N1)OC=N2 3.95304 1.355310 1.124060 2.6279 74.41 -0.1906 0.0175 0.2081 1084.2237 0.138887 -418.027914 -418.020619 -418.019675 -418.059857 28.345 -1702.304533 -1712.836016 -1722.318932 -1585.848902 30169 gdb_30170 CC1CC2=C(NC=C2)N1 4.41632 1.227680 0.996890 1.4909 82.65 -0.1689 0.0570 0.2259 1198.3293 0.162675 -382.101949 -382.094137 -382.093193 -382.134124 31.067 -1885.095394 -1897.080189 -1907.749097 -1755.670408 30170 gdb_30171 CC1CC2=C(NC=C2)O1 4.35127 1.272890 1.032050 0.7341 78.47 -0.1690 0.0625 0.2316 1157.8401 0.149869 -401.981697 -401.973910 -401.972966 -402.014128 30.401 -1821.907121 -1833.019050 -1843.094962 -1699.380341 30171 gdb_30172 CC1CC2=C(NC=N2)O1 4.35215 1.303260 1.058560 2.5741 74.32 -0.1839 0.0434 0.2273 1119.3245 0.138505 -418.036861 -418.029325 -418.028381 -418.069320 28.998 -1707.918856 -1718.299110 -1727.782026 -1591.787020 30172 gdb_30173 CC1CC2=C(O1)C=CN2 4.41332 1.261670 1.023420 2.7710 79.01 -0.1741 0.0447 0.2188 1162.7619 0.149906 -401.979703 -401.971948 -401.971004 -402.012002 30.263 -1820.655868 -1831.787877 -1841.863789 -1698.046257 30173 gdb_30174 CC1CC2=C(O1)C=CO2 4.38383 1.281740 1.041430 0.9574 74.75 -0.1904 0.0196 0.2100 1133.9928 0.137479 -421.845297 -421.837853 -421.836909 -421.877613 28.704 -1748.585831 -1759.024444 -1768.507360 -1632.724452 30174 gdb_30175 CC1CC2=C(O1)N=CN2 4.44137 1.296970 1.051880 4.6141 74.57 -0.1863 0.0277 0.2140 1122.6659 0.138749 -418.039308 -418.031816 -418.030872 -418.071539 28.734 -1709.454370 -1719.862234 -1729.345151 -1593.179463 30175 gdb_30176 CC1CC2=C(O1)N=CO2 4.40246 1.317240 1.070640 2.8856 70.41 -0.2042 0.0000 0.2042 1094.5456 0.126197 -437.904745 -437.897488 -437.896544 -437.937057 27.376 -1637.285815 -1646.952591 -1655.842511 -1527.799300 30176 gdb_30177 CC1CC2=C(OC=C2)O1 4.32397 1.300490 1.055830 2.0383 74.30 -0.1851 0.0360 0.2211 1125.8150 0.137542 -421.849612 -421.842144 -421.841200 -421.882081 28.781 -1751.293533 -1761.717085 -1771.200001 -1635.528162 30177 gdb_30178 CC1CC2=C(OC=N2)O1 4.30602 1.332830 1.084950 2.0261 70.26 -0.2015 0.0146 0.2161 1087.0329 0.126014 -437.905056 -437.897761 -437.896817 -437.937668 27.596 -1637.480970 -1647.123901 -1656.013821 -1528.182708 30178 gdb_30179 CC1OC2=C(O1)C=CN2 4.68807 1.320090 1.067610 1.7599 71.50 -0.1668 0.0473 0.2141 1094.9107 0.125309 -437.891903 -437.884278 -437.883334 -437.923892 29.357 -1629.227345 -1638.663197 -1647.553117 -1519.538144 30179 gdb_30180 CC1OC2=C(O1)C=CO2 4.71493 1.338490 1.082190 0.8798 67.42 -0.1810 0.0221 0.2030 1069.1573 0.112849 -457.756389 -457.749064 -457.748119 -457.788301 27.836 -1556.462028 -1565.197581 -1573.493878 -1453.462074 30180 gdb_30181 CC1OC2=C(O1)N=CN2 4.74463 1.350610 1.091830 3.5594 67.31 -0.1781 0.0287 0.2068 1058.9366 0.113930 -453.947244 -453.939852 -453.938908 -453.979164 27.964 -1515.350149 -1524.043031 -1532.339955 -1411.995024 30181 gdb_30182 CC1OC2=C(O1)N=CO2 4.75896 1.368810 1.106610 1.9282 63.46 -0.1941 -0.0004 0.1937 1033.8994 0.101269 -473.811091 -473.803926 -473.802981 -473.842985 26.676 -1442.183854 -1450.130628 -1457.833929 -1345.549978 30182 gdb_30183 CN1Cc2ccoc2C1 4.63091 1.234470 1.001120 0.8026 79.17 -0.2031 0.0209 0.2240 1174.2349 0.149751 -401.958471 -401.950927 -401.949983 -401.990428 29.115 -1807.332597 -1818.597011 -1828.672923 -1684.508377 30183 gdb_30184 CN1Cc2c(nc[nH]2)C1 4.65727 1.244850 1.009070 3.5053 79.13 -0.2008 0.0312 0.2320 1164.1322 0.150908 -398.149166 -398.141576 -398.140632 -398.181131 29.190 -1766.120315 -1777.355237 -1787.431149 -1642.940926 30184 gdb_30185 CN1Cc2c(ocn2)C1 4.69632 1.256730 1.019470 1.6979 74.87 -0.2122 0.0024 0.2146 1139.9854 0.138368 -418.015614 -418.008248 -418.007303 -418.047494 27.905 -1694.586172 -1705.073102 -1714.555391 -1578.091009 30185 gdb_30186 OC1CC2=C(C1)C=CN2 3.64294 1.332350 1.125370 2.5388 78.62 -0.1968 0.0416 0.2384 1098.3394 0.151028 -401.989309 -401.981911 -401.980967 -402.021008 29.871 -1826.683719 -1838.039749 -1848.115661 -1703.697603 30186 gdb_30187 OC1CC2=C(C1)C=CO2 3.72340 1.333470 1.123400 1.2395 74.32 -0.2143 0.0164 0.2307 1081.9546 0.138425 -421.856031 -421.848862 -421.847918 -421.887689 28.512 -1755.321513 -1765.932690 -1775.415606 -1639.047233 30187 gdb_30188 OC1CC2=C(C1)N=CN2 3.73527 1.347370 1.134970 3.6381 74.24 -0.2132 0.0267 0.2399 1071.2102 0.139604 -418.046908 -418.039696 -418.038751 -418.078572 28.580 -1714.223439 -1724.807005 -1734.289294 -1597.592733 30188 gdb_30189 OC1CC2=C(C1)N=CO2 3.95321 1.318920 1.095220 2.9236 70.33 -0.2265 0.0057 0.2322 1075.3366 0.126855 -437.913043 -437.905913 -437.904969 -437.945093 27.387 -1642.492885 -1652.239355 -1661.129275 -1532.841962 30189 gdb_30190 CC1CC2=CC(C)=CN12 4.33673 1.104510 0.925270 1.9895 89.15 -0.1905 0.0546 0.2451 1322.8368 0.171644 -366.029301 -366.020578 -366.019634 -366.062907 32.885 -1988.112292 -2000.414606 -2011.676510 -1853.207897 30190 gdb_30191 CC1CC2=CC(N)=CN12 4.01149 1.169660 0.987570 2.1081 84.96 -0.1687 0.0538 0.2225 1236.7476 0.160890 -382.072252 -382.063754 -382.062809 -382.105444 32.686 -1866.460260 -1878.014583 -1888.682863 -1737.673450 30191 gdb_30192 CC1CC2=CC(O)=CN12 4.49753 1.108920 0.924760 2.0725 80.89 -0.1811 0.0448 0.2259 1259.2845 0.148296 -401.951205 -401.942925 -401.941981 -401.983946 31.759 -1802.773116 -1813.575684 -1823.651596 -1680.440864 30192 gdb_30193 CC1CC2=NC(C)=CN12 4.56501 1.118860 0.946190 3.5911 84.34 -0.2054 0.0435 0.2488 1285.7144 0.160206 -382.090703 -382.082176 -382.081232 -382.124167 31.730 -1878.038428 -1889.574554 -1900.243462 -1749.422301 30193 gdb_30194 CC1CC2=NC(N)=CN12 4.73808 1.124210 0.946170 2.7827 80.99 -0.1788 0.0359 0.2146 1247.9259 0.149488 -398.138312 -398.130063 -398.129118 -398.171011 31.540 -1759.309333 -1770.130725 -1780.206010 -1636.590535 30194 gdb_30195 CC1CC2=NC(O)=CN12 4.75766 1.126680 0.948960 3.2074 76.18 -0.1925 0.0315 0.2240 1220.1358 0.137321 -418.019301 -418.011421 -418.010476 -418.051709 30.174 -1696.899798 -1707.064188 -1716.546477 -1580.735959 30195 gdb_30196 CC1CC2=CC=C(C)N12 2.50219 1.660320 1.061780 2.1771 88.08 -0.1857 0.0531 0.2388 1172.2355 0.171747 -366.031184 -366.022503 -366.021559 -366.064691 32.744 -1989.293891 -2001.622561 -2012.884465 -1854.327373 30196 gdb_30197 CC1CC2=CC=C(N)N12 2.53627 1.675320 1.078540 1.8060 84.27 -0.1732 0.0638 0.2370 1137.8469 0.160819 -382.074362 -382.065714 -382.064770 -382.108298 32.486 -1867.784304 -1879.244500 -1889.913408 -1739.464361 30197 gdb_30198 CC1CC2=CC=C(O)N12 2.60738 1.663840 1.065740 1.0497 80.24 -0.1744 0.0572 0.2316 1122.8597 0.148358 -401.952755 -401.944469 -401.943525 -401.985606 31.622 -1803.745755 -1814.544557 -1824.620469 -1681.482529 30198 gdb_30199 CC1CC2=CN=C(O)N12 2.73608 1.632950 1.085720 2.8668 75.53 -0.1938 0.0578 0.2515 1094.9090 0.137686 -418.019220 -418.011330 -418.010385 -418.051933 29.877 -1696.848969 -1707.007085 -1716.489374 -1580.876521 30199 gdb_30200 CC1CC2=NC=C(O)N12 2.66557 1.653140 1.071990 2.9820 75.47 -0.1926 0.0445 0.2371 1102.4529 0.136959 -418.010061 -418.001953 -418.001009 -418.042859 30.411 -1691.101614 -1701.122933 -1710.605849 -1575.182504 30200 gdb_30201 CC1CC2=CNC(=O)N12 2.75892 1.630310 1.078950 4.0332 75.57 -0.1856 0.0414 0.2270 1096.5975 0.137412 -418.036361 -418.028340 -418.027396 -418.069178 30.207 -1707.605101 -1717.681013 -1727.163929 -1591.697914 30201 gdb_30202 CC1CC2=COC(=N)N12 2.67415 1.750670 1.179270 3.7783 75.93 -0.1887 0.0257 0.2144 1042.4938 0.137018 -417.997473 -417.989694 -417.988750 -418.029956 29.831 -1683.202531 -1693.430300 -1702.913216 -1567.085756 30202 gdb_30203 CC1CC2=COC(=O)N12 2.83825 1.616680 1.084180 5.4631 71.47 -0.2089 0.0224 0.2313 1078.3426 0.125037 -437.906532 -437.898879 -437.897935 -437.939110 28.678 -1638.407174 -1647.825456 -1656.715376 -1529.087576 30203 gdb_30204 CC1CC2=CNC=C2C1 4.44909 1.164000 0.953650 1.4970 86.17 -0.1960 0.0468 0.2427 1252.8567 0.174204 -366.064894 -366.057055 -366.056110 -366.096958 31.549 -2010.447220 -2023.304252 -2034.565528 -1874.575206 30204 gdb_30205 CC1CC2=CNC=C2N1 3.69873 1.330670 1.126190 1.4391 82.44 -0.1694 0.0512 0.2205 1124.6089 0.162719 -382.104099 -382.096300 -382.095355 -382.136088 31.318 -1886.444539 -1898.437491 -1909.105771 -1756.902836 30205 gdb_30206 CC1CC2=CNC=C2O1 4.51043 1.242720 1.011600 1.7286 79.00 -0.1840 0.0466 0.2306 1170.2968 0.149990 -401.983784 -401.976060 -401.975116 -402.015931 30.392 -1823.216732 -1834.368194 -1844.444106 -1700.511739 30206 gdb_30207 CC1CC2=COC=C2C1 4.53147 1.159920 0.954520 1.2830 81.50 -0.2137 0.0218 0.2355 1233.3192 0.161813 -385.932258 -385.924719 -385.923775 -385.964171 30.047 -1939.487874 -1951.644606 -1962.313514 -1810.258671 30207 gdb_30208 CC1CC2=COC=C2N1 3.74702 1.327370 1.129770 2.0838 77.97 -0.1885 0.0283 0.2168 1105.2664 0.150520 -401.972335 -401.964942 -401.963998 -402.004071 29.638 -1816.032381 -1827.391549 -1837.467461 -1693.069483 30208 gdb_30209 CC1CC2=COC=C2O1 4.58506 1.239340 1.013340 2.1742 74.63 -0.2045 0.0221 0.2266 1150.8974 0.137797 -421.850727 -421.843414 -421.842470 -421.882638 28.658 -1751.993205 -1762.514021 -1771.996937 -1635.877685 30209 gdb_30210 CC1OC2=CNC=C2O1 4.72826 1.305560 1.060970 1.2616 71.89 -0.1897 0.0457 0.2354 1098.9588 0.125632 -437.900411 -437.892876 -437.891932 -437.932353 29.188 -1634.566191 -1644.058520 -1652.948440 -1524.847498 30210 gdb_30211 CC1OC2=COC=C2O1 4.77633 1.306150 1.066750 1.5315 67.61 -0.2164 0.0257 0.2422 1077.6301 0.113515 -457.767220 -457.760124 -457.759180 -457.798993 27.381 -1563.258578 -1572.137831 -1580.434755 -1460.171400 30211 gdb_30212 CN1Cc2cocc2C1 3.83846 1.318730 1.123950 0.5141 77.18 -0.2137 0.0166 0.2303 1103.4515 0.150380 -401.956075 -401.948672 -401.947728 -401.988163 28.914 -1805.829085 -1817.181978 -1827.257890 -1683.087070 30212 gdb_30213 OC1CC2=CNC=C2C1 4.55357 1.169690 0.957450 2.3301 78.74 -0.1994 0.0429 0.2424 1192.9170 0.150754 -401.988787 -401.981222 -401.980278 -402.020620 30.312 -1826.356159 -1837.607396 -1847.683308 -1703.454129 30213 gdb_30214 OC1CC2=COC=C2C1 3.63300 1.331150 1.143400 0.7908 73.71 -0.2217 0.0115 0.2331 1072.8410 0.138495 -421.856722 -421.849588 -421.848644 -421.888256 28.576 -1755.755122 -1766.388262 -1775.871178 -1639.403031 30214 gdb_30215 CC1=CC=C2C(O)CN12 3.44677 1.289420 0.993440 1.7453 81.54 -0.1985 0.0350 0.2335 1193.8663 0.148536 -401.952856 -401.944470 -401.943526 -401.986144 31.315 -1803.809133 -1814.545185 -1824.621097 -1681.820129 30215 gdb_30216 CC1=CN=C2C(O)CN12 3.58436 1.291860 1.004740 3.7457 76.69 -0.2160 0.0223 0.2383 1169.3747 0.137214 -418.009671 -418.001488 -418.000544 -418.042733 30.105 -1690.856886 -1700.831142 -1710.314058 -1575.103438 30216 gdb_30217 CC1=NC=C2C(O)CN12 3.61703 1.281720 1.003680 2.8009 76.73 -0.2166 0.0263 0.2429 1168.2102 0.137254 -418.011410 -418.003219 -418.002275 -418.044638 30.059 -1691.948124 -1701.917360 -1711.400276 -1576.298843 30217 gdb_30218 CC1CN2C1=CC=C2C 3.34683 1.296090 1.001470 1.9824 88.69 -0.1864 0.0546 0.2410 1242.3482 0.171823 -366.028329 -366.019543 -366.018598 -366.062153 32.709 -1987.502353 -1999.765134 -2011.026410 -1852.734755 30218 gdb_30219 CC1CN2C1=CC=C2N 3.36997 1.318600 1.021590 1.5205 84.75 -0.1710 0.0571 0.2280 1198.4547 0.161034 -382.071308 -382.062680 -382.061736 -382.104882 32.402 -1865.867891 -1877.340638 -1888.009546 -1737.320790 30219 gdb_30220 CC1CN2C1=CC=C2O 3.41233 1.319530 1.021640 0.8251 80.36 -0.1746 0.0611 0.2357 1175.2864 0.148441 -401.949334 -401.940911 -401.939967 -401.982850 31.591 -1801.599047 -1812.311880 -1822.387792 -1679.753114 30220 gdb_30221 CC1CN2C1=CN=C2O 3.64703 1.297050 1.021230 2.6942 75.92 -0.1948 0.0557 0.2505 1158.0136 0.137867 -418.015900 -418.007977 -418.007033 -418.048650 29.799 -1694.765640 -1704.903047 -1714.385963 -1578.816409 30221 gdb_30222 CC1CN2C1=NC=C2O 3.59850 1.308130 1.020310 2.6158 75.95 -0.1931 0.0466 0.2397 1158.9229 0.137145 -418.006765 -417.998590 -417.997646 -418.039755 30.330 -1689.033345 -1699.012620 -1708.495536 -1573.234716 30222 gdb_30223 NC1=CC=C2C(O)CN12 3.52728 1.294980 0.998940 2.3752 78.24 -0.1793 0.0412 0.2204 1160.2121 0.137679 -417.996278 -417.988048 -417.987104 -418.029295 31.081 -1682.452658 -1692.397421 -1701.880337 -1566.670972 30223 gdb_30224 NC1=CN=C2C(O)CN12 3.65847 1.299130 1.010770 3.9721 73.46 -0.1967 0.0270 0.2237 1135.2515 0.126280 -434.052656 -434.044618 -434.043674 -434.085496 29.878 -1569.226189 -1578.402253 -1587.292173 -1459.710808 30224 gdb_30225 NC1CN2C1=NC=C2O 3.66556 1.299560 1.010690 1.6998 72.51 -0.1958 0.0384 0.2342 1136.3360 0.126495 -434.050629 -434.042595 -434.041651 -434.083474 29.842 -1567.954228 -1577.132802 -1586.022722 -1458.441985 30225 gdb_30226 OC1CN2C1=CC=C2O 3.57446 1.297350 1.001070 1.7785 73.78 -0.1873 0.0376 0.2249 1135.7042 0.125251 -437.874532 -437.866603 -437.865659 -437.907039 30.135 -1618.326886 -1627.571976 -1636.461896 -1508.962735 30226 gdb_30227 OC1CN2C1=CN=C2O 3.76833 1.289350 1.012380 1.5484 68.86 -0.2067 0.0314 0.2381 1110.1070 0.114479 -453.939715 -453.932174 -453.931230 -453.972042 28.415 -1510.625634 -1519.225017 -1527.521941 -1407.525905 30227 gdb_30228 OC1CN2C1=NC=C2O 3.69840 1.303290 1.012740 3.1265 69.10 -0.2042 0.0234 0.2277 1110.3813 0.113790 -453.929674 -453.921906 -453.920962 -453.962149 28.945 -1504.324816 -1512.781754 -1521.078678 -1401.317958 30228 gdb_30229 CC1CN2C1=CNC2=O 3.55714 1.323750 1.035710 4.4030 75.77 -0.1858 0.0411 0.2269 1144.9462 0.137585 -418.032838 -418.024730 -418.023786 -418.066110 30.109 -1705.394387 -1715.415706 -1724.898622 -1589.772716 30229 gdb_30230 CC1CN2C1=COC2=N 3.69277 1.322720 1.039230 4.0182 77.06 -0.1897 0.0225 0.2122 1145.2540 0.137155 -417.994212 -417.986389 -417.985444 -418.026681 29.778 -1681.156224 -1691.356383 -1700.838672 -1565.030664 30230 gdb_30231 CC1CN2C1=COC2=O 3.62554 1.329070 1.046390 5.7219 71.57 -0.2093 0.0223 0.2316 1122.3873 0.125266 -437.902856 -437.895160 -437.894216 -437.935607 28.552 -1636.100451 -1645.491750 -1654.381670 -1526.889412 30231 gdb_30232 NC1CN2C1=COC2=N 3.76777 1.311370 1.028290 3.8188 73.40 -0.1918 0.0136 0.2055 1123.5731 0.126410 -434.037071 -434.029370 -434.028426 -434.069480 29.303 -1559.446461 -1568.833996 -1577.723916 -1449.660624 30232 gdb_30233 OC1CN2C1=CNC2=O 3.71735 1.309840 1.019810 4.8623 68.76 -0.1919 0.0219 0.2138 1103.1314 0.113979 -453.953143 -453.945299 -453.944355 -453.986080 28.856 -1519.051824 -1527.461072 -1535.757996 -1416.334876 30233 gdb_30234 OC1CN2C1=COC2=N 3.80207 1.312000 1.028470 2.3003 69.72 -0.1984 0.0011 0.1995 1099.4581 0.113618 -453.915873 -453.908351 -453.907407 -453.948145 28.473 -1495.664564 -1504.275870 -1512.572794 -1392.530322 30234 gdb_30235 OC1CN2C1=COC2=O 3.71977 1.329270 1.045240 3.8859 64.39 -0.2209 0.0043 0.2252 1070.4040 0.101887 -473.824644 -473.817361 -473.816417 -473.856841 27.135 -1450.688484 -1458.561212 -1466.265140 -1354.244743 30235 gdb_30236 CC1=CN2CC(O)C2=C1 4.60065 1.072480 0.912990 1.3872 82.20 -0.2034 0.0346 0.2379 1286.1301 0.148468 -401.950706 -401.942301 -401.941357 -401.984007 31.415 -1802.459989 -1813.184118 -1823.260030 -1680.479142 30236 gdb_30237 CC1=CN2CC(O)C2=N1 4.52829 1.121370 0.943270 3.1901 77.48 -0.2169 0.0219 0.2389 1238.1855 0.136978 -418.010199 -418.001987 -418.001042 -418.043289 30.302 -1691.188211 -1701.144269 -1710.626557 -1575.452333 30237 gdb_30238 CC1CN2C=C(C)C=C12 4.42760 1.079430 0.919910 1.8221 89.37 -0.1912 0.0555 0.2468 1334.9637 0.171721 -366.026261 -366.017441 -366.016496 -366.060158 32.842 -1986.204664 -1998.446110 -2009.707387 -1851.482875 30238 gdb_30239 CC1CN2C=C(C)N=C12 4.35872 1.130140 0.951570 3.2773 84.54 -0.2058 0.0445 0.2503 1284.5828 0.160344 -382.087644 -382.079026 -382.078082 -382.121348 31.671 -1876.118878 -1887.597900 -1898.266808 -1747.653353 30239 gdb_30240 CC1CN2C=C(N)C=C12 4.14645 1.133090 0.953720 1.9063 85.32 -0.1701 0.0481 0.2182 1266.0613 0.161022 -382.069589 -382.061080 -382.060136 -382.102619 32.609 -1864.789203 -1876.336624 -1887.005532 -1735.900737 30240 gdb_30241 CC1CN2C=C(N)N=C12 4.50189 1.134920 0.955740 2.5133 81.24 -0.1791 0.0366 0.2157 1245.3248 0.149719 -398.135042 -398.126744 -398.125800 -398.167838 31.434 -1757.257378 -1768.048023 -1778.123935 -1634.599449 30241 gdb_30242 CC1CN2C=C(O)C=C12 4.21248 1.125940 0.949310 2.1569 80.59 -0.1806 0.0460 0.2267 1244.2613 0.148369 -401.947685 -401.939293 -401.938349 -401.980804 31.717 -1800.564284 -1811.296571 -1821.372483 -1678.469231 30242 gdb_30243 CC1CN2C=C(O)N=C12 4.19978 1.178260 0.980730 3.1034 76.03 -0.1914 0.0356 0.2270 1197.6047 0.137466 -418.015795 -418.007774 -418.006830 -418.048960 30.111 -1694.699751 -1704.775663 -1714.258579 -1579.010937 30243 gdb_30244 NC1=CN2CC(O)C2=C1 4.71694 1.077940 0.917340 1.9344 78.92 -0.1802 0.0305 0.2107 1245.2549 0.137685 -417.994630 -417.986461 -417.985517 -418.027276 31.275 -1681.418523 -1691.401564 -1700.884480 -1565.404032 30244 gdb_30245 NC1=CN2CC(O)C2=N1 4.63128 1.129910 0.948600 3.0197 74.43 -0.1884 0.0184 0.2068 1197.3461 0.126279 -434.058110 -434.050168 -434.049223 -434.090574 30.098 -1572.648623 -1581.884928 -1590.774221 -1462.897299 30245 gdb_30246 NC1CN2C=C(O)N=C12 4.65448 1.124890 0.946610 1.8911 73.04 -0.1956 0.0259 0.2214 1197.6699 0.126818 -434.059947 -434.052142 -434.051198 -434.092360 29.613 -1573.801357 -1583.123631 -1592.013551 -1464.018030 30246 gdb_30247 OC1CN2C=C(O)C=C12 4.74295 1.077720 0.916340 0.1848 74.15 -0.1924 0.0266 0.2190 1219.3159 0.125183 -437.872645 -437.864722 -437.863777 -437.905069 30.231 -1617.142776 -1626.391631 -1635.280924 -1507.726542 30247 gdb_30248 OC1CN2C=C(O)N=C12 4.65945 1.131640 0.949490 2.2002 69.63 -0.2034 0.0126 0.2159 1170.7196 0.114123 -453.938962 -453.931411 -453.930467 -453.971097 28.693 -1510.153119 -1518.746228 -1527.043152 -1406.932909 30248 gdb_30249 CC1=C2C(O)CN2C=C1 2.58923 1.570670 1.031520 2.6880 81.94 -0.1979 0.0410 0.2389 1157.6676 0.148161 -401.947530 -401.938988 -401.938044 -401.981186 31.558 -1800.467021 -1811.105181 -1821.181093 -1678.708939 30249 gdb_30250 CC1=C2C(O)CN2C=N1 2.71888 1.535200 1.038460 2.4482 76.78 -0.2177 0.0277 0.2455 1133.5278 0.137220 -418.009548 -418.001350 -418.000406 -418.042795 30.109 -1690.779702 -1700.744545 -1710.227461 -1575.142344 30250 gdb_30251 CC1CN2C=CC(C)=C12 2.53877 1.559920 1.032480 1.8632 88.33 -0.1913 0.0558 0.2471 1204.4537 0.171689 -366.025850 -366.016981 -366.016037 -366.059971 32.842 -1985.946758 -1998.157456 -2009.419360 -1851.365531 30251 gdb_30252 CC1CN2C=CC(N)=C12 2.62899 1.543260 1.033340 2.1242 85.16 -0.1697 0.0534 0.2231 1177.1965 0.160990 -382.068346 -382.059748 -382.058804 -382.101694 32.575 -1864.009209 -1875.500782 -1886.169690 -1735.320291 30252 gdb_30253 CC1CN2C=CC(O)=C12 2.57653 1.595850 1.055530 3.0047 80.24 -0.1825 0.0492 0.2317 1138.7006 0.148497 -401.945113 -401.936719 -401.935774 -401.978607 31.575 -1798.950331 -1809.681363 -1819.756647 -1677.090594 30253 gdb_30254 CC1CN2C=NC(C)=C12 2.66116 1.539190 1.043060 3.7892 83.85 -0.2058 0.0436 0.2495 1178.5376 0.160589 -382.085728 -382.077170 -382.076226 -382.119296 31.479 -1874.916571 -1886.433244 -1897.102152 -1746.365705 30254 gdb_30255 CC1CN2C=NC(N)=C12 2.73767 1.537480 1.049820 3.3537 80.65 -0.1787 0.0439 0.2227 1147.3166 0.150015 -398.132114 -398.123837 -398.122893 -398.165120 31.118 -1755.420032 -1766.223854 -1776.299766 -1632.893880 30255 gdb_30256 CC1CN2C=NC(O)=C12 2.78721 1.530190 1.049990 3.0381 76.43 -0.1914 0.0380 0.2293 1127.1448 0.137796 -418.012950 -418.005059 -418.004114 -418.045529 29.886 -1692.914488 -1703.071976 -1712.554265 -1576.857953 30256 gdb_30257 NC1=C2C(O)CN2C=C1 2.67165 1.561980 1.034500 1.6878 78.85 -0.1746 0.0410 0.2156 1127.6757 0.137543 -417.991410 -417.983179 -417.982235 -418.024242 31.278 -1679.397944 -1689.342079 -1698.824995 -1563.500169 30257 gdb_30258 NC1=C2C(O)CN2C=N1 2.81930 1.536150 1.044300 3.6174 74.44 -0.1835 0.0341 0.2176 1103.1110 0.126465 -434.054546 -434.046617 -434.045673 -434.087116 29.864 -1570.412181 -1579.656644 -1588.546564 -1460.727373 30258 gdb_30259 OC1CN2C=CC(O)=C12 2.70758 1.544970 1.033580 2.2264 73.93 -0.1933 0.0328 0.2261 1107.8957 0.125216 -437.871402 -437.863478 -437.862534 -437.903896 30.196 -1616.362783 -1625.611010 -1634.500930 -1506.990474 30259 gdb_30260 OC1CN2C=NC(O)=C12 2.86615 1.518890 1.043200 2.3493 69.46 -0.2041 0.0236 0.2278 1083.1234 0.114420 -453.937231 -453.929722 -453.928778 -453.969420 28.477 -1509.066901 -1517.686365 -1525.983289 -1405.880576 30260 gdb_30261 CC1CN2C=CC=C2C1 4.46050 1.215270 0.989430 2.2601 86.32 -0.1909 0.0524 0.2433 1221.6228 0.174304 -366.068153 -366.060431 -366.059487 -366.100244 30.727 -2012.492272 -2025.422722 -2036.684626 -1876.637201 30261 gdb_30262 CC1CN2C=CC=C2N1 3.74067 1.385120 1.165000 2.8116 82.27 -0.1669 0.0604 0.2273 1099.5250 0.162786 -382.106748 -382.099121 -382.098177 -382.138730 30.400 -1888.106810 -1900.207694 -1910.876602 -1758.560715 30262 gdb_30263 CC1CN2C=CC=C2O1 4.54996 1.292500 1.046570 3.0398 78.85 -0.1790 0.0535 0.2325 1143.5651 0.149926 -401.985588 -401.978014 -401.977070 -402.017676 29.556 -1824.348758 -1835.594347 -1845.670259 -1701.606743 30263 gdb_30264 CC1CN2C=CN=C2C1 4.51310 1.239590 1.009030 3.9221 81.41 -0.2099 0.0405 0.2504 1186.3622 0.163113 -382.128428 -382.120916 -382.119972 -382.160406 29.414 -1901.711205 -1913.884252 -1924.553160 -1772.162600 30264 gdb_30265 CC1CN2C=CN=C2O1 4.57354 1.327630 1.074790 4.9740 73.82 -0.2003 0.0425 0.2428 1105.3690 0.138834 -418.048048 -418.040696 -418.039752 -418.080089 28.096 -1714.938799 -1725.434514 -1734.917430 -1598.544665 30265 gdb_30266 CC1CN2C=NC=C2C1 4.61253 1.209470 0.992420 4.4142 81.38 -0.2103 0.0392 0.2495 1197.6121 0.163251 -382.125677 -382.118173 -382.117228 -382.157672 29.304 -1899.984928 -1912.162995 -1922.831276 -1770.446990 30266 gdb_30267 CC1CN2C=NC=C2O1 4.71882 1.285140 1.048720 5.0239 74.32 -0.1981 0.0378 0.2359 1120.7778 0.138895 -418.041312 -418.033992 -418.033048 -418.073253 28.063 -1710.711898 -1721.227694 -1730.710610 -1594.255013 30267 gdb_30268 OC1CN2C=CC=C2C1 4.56416 1.221030 0.993280 2.6113 79.04 -0.1941 0.0489 0.2430 1163.6270 0.150699 -401.990359 -401.982876 -401.981932 -402.022286 29.557 -1827.342604 -1838.645296 -1848.721208 -1704.499559 30268 gdb_30269 OC1CN2C=CN=C2C1 3.74152 1.397360 1.181280 2.7870 73.80 -0.2184 0.0312 0.2497 1045.2449 0.139580 -418.051839 -418.044699 -418.043755 -418.083507 28.027 -1717.317685 -1727.946433 -1737.429349 -1600.689490 30269 gdb_30270 OC1CN2C=NC=C2C1 4.72214 1.215150 0.996430 4.4308 74.24 -0.2137 0.0354 0.2491 1139.5361 0.139622 -418.047788 -418.040522 -418.039578 -418.079602 28.141 -1714.775647 -1725.325328 -1734.808244 -1598.239068 30270 gdb_30271 CC1CCC2=C1C=CN2 2.86985 1.559510 1.061910 1.7774 86.14 -0.1882 0.0497 0.2379 1153.9058 0.174297 -366.064078 -366.056175 -366.055231 -366.096280 31.446 -2009.935172 -2022.752044 -2034.013948 -1874.149755 30271 gdb_30272 CC1CCC2=C1C=CO2 2.91579 1.561730 1.070440 0.7776 81.68 -0.2056 0.0243 0.2299 1132.7055 0.161823 -385.931491 -385.923846 -385.922902 -385.963621 30.012 -1939.006575 -1951.096791 -1961.765699 -1809.913541 30272 gdb_30273 CC1CCC2=C1N=CN2 2.86412 1.619280 1.089780 3.4250 81.78 -0.2041 0.0345 0.2387 1116.2938 0.163037 -382.122520 -382.114824 -382.113880 -382.154656 30.074 -1898.003882 -1910.061467 -1920.730375 -1768.554423 30273 gdb_30274 CC1CCC2=C1N=CO2 2.90687 1.618640 1.097480 1.7548 77.40 -0.2239 0.0070 0.2309 1096.4116 0.150513 -401.990392 -401.982911 -401.981967 -402.022499 28.776 -1827.363311 -1838.667258 -1848.743170 -1704.633219 30274 gdb_30275 CC1CNC2=C1C=CN2 2.99333 1.560720 1.133720 1.5145 82.03 -0.1700 0.0546 0.2246 1100.4588 0.162795 -382.099207 -382.091315 -382.090371 -382.131458 31.107 -1883.374765 -1895.309358 -1905.978266 -1753.997469 30275 gdb_30276 CC1CNC2=C1C=CO2 3.04934 1.566560 1.083250 1.4588 78.51 -0.1761 0.0364 0.2124 1104.4757 0.150335 -401.968601 -401.961017 -401.960073 -402.000627 29.686 -1813.689263 -1824.928576 -1835.004488 -1690.908342 30276 gdb_30277 CC1CNC2=C1N=CO2 3.03834 1.620130 1.108670 2.3936 74.49 -0.1917 0.0165 0.2082 1069.5766 0.138915 -418.025694 -418.018279 -418.017335 -418.057707 28.465 -1700.911463 -1711.367645 -1720.850561 -1584.499758 30277 gdb_30278 CC1COC2=C1C=CN2 3.03853 1.578440 1.091310 0.5325 78.13 -0.1712 0.0605 0.2317 1100.6264 0.149998 -401.976636 -401.968797 -401.967853 -402.009017 30.390 -1818.731298 -1829.810596 -1839.886508 -1696.173142 30278 gdb_30279 CC1COC2=C1C=CO2 3.09366 1.585540 1.105500 2.0628 73.88 -0.1873 0.0340 0.2213 1077.1853 0.137661 -421.844329 -421.836793 -421.835849 -421.876743 28.788 -1747.978403 -1758.359284 -1767.842200 -1632.178519 30279 gdb_30280 CC1COC2=C1N=CN2 3.02177 1.637640 1.121420 2.2670 74.06 -0.1859 0.0416 0.2275 1063.1476 0.138635 -418.031861 -418.024234 -418.023290 -418.064315 29.009 -1704.781311 -1715.104461 -1724.587377 -1588.646338 30280 gdb_30281 CC1COC2=C1N=CO2 3.06918 1.644370 1.140480 1.6826 69.89 -0.2034 0.0130 0.2164 1038.6554 0.126132 -437.899809 -437.892389 -437.891445 -437.932819 27.613 -1634.188431 -1643.752923 -1652.642843 -1525.139917 30281 gdb_30282 CC1NCC2=C1N=CO2 3.01820 1.629520 1.122060 1.7781 74.10 -0.2188 0.0025 0.2213 1062.1054 0.138781 -418.024094 -418.016616 -418.015672 -418.056279 28.390 -1699.907448 -1710.324098 -1719.807014 -1583.603675 30282 gdb_30283 CC1OCC2=C1C=CN2 3.10809 1.551890 1.101060 2.6359 78.82 -0.1988 0.0412 0.2400 1094.4720 0.149977 -401.980168 -401.972378 -401.971433 -402.012549 30.014 -1820.947659 -1832.057706 -1842.132991 -1698.389504 30283 gdb_30284 CC1OCC2=C1C=CO2 3.15650 1.557910 1.110940 1.3563 74.53 -0.2163 0.0143 0.2307 1072.8099 0.137486 -421.845643 -421.838143 -421.837199 -421.877825 28.578 -1748.802950 -1759.206421 -1768.689337 -1632.857484 30284 gdb_30285 CC1OCC2=C1N=CN2 3.10900 1.607460 1.129310 3.7054 74.64 -0.2146 0.0249 0.2395 1057.8420 0.138672 -418.036575 -418.029021 -418.028077 -418.068784 28.647 -1707.739388 -1718.108347 -1727.591263 -1591.450675 30285 gdb_30286 CC1OCC2=C1N=CO2 3.15498 1.610220 1.137200 1.1701 70.44 -0.2337 -0.0043 0.2294 1038.0233 0.126091 -437.902218 -437.894901 -437.893957 -437.934276 27.373 -1635.700100 -1645.329226 -1654.219146 -1526.054197 30286 gdb_30287 CN1CCc2c1cc[nH]2 3.00939 1.628660 1.093350 1.7187 83.76 -0.1609 0.0483 0.2091 1106.2439 0.162440 -382.093447 -382.085606 -382.084662 -382.125459 30.815 -1879.760313 -1891.726909 -1902.395817 -1750.233043 30287 gdb_30288 CN1CCc2c1cco2 3.05411 1.630800 1.100290 1.1500 79.38 -0.1764 0.0232 0.1996 1086.2837 0.150036 -401.959913 -401.952371 -401.951427 -401.991796 29.286 -1808.237465 -1819.503134 -1829.579046 -1685.366810 30288 gdb_30289 CN1CCc2c1nc[nH]2 3.00226 1.698390 1.122170 3.2948 79.53 -0.1697 0.0326 0.2023 1068.8431 0.151255 -398.153882 -398.146245 -398.145301 -398.185838 29.389 -1769.079648 -1780.285076 -1790.360988 -1645.894611 30289 gdb_30290 CN1CCc2c1nco2 3.04519 1.696770 1.127750 1.8403 75.22 -0.1865 0.0052 0.1916 1050.3563 0.138753 -418.020269 -418.012871 -418.011927 -418.052135 28.037 -1697.507226 -1707.974076 -1717.456992 -1581.003278 30290 gdb_30291 NC1COC2=C1N=CO2 3.11960 1.643600 1.157820 0.4269 66.31 -0.2092 0.0093 0.2185 1006.4809 0.115561 -453.944499 -453.937311 -453.936367 -453.976548 27.064 -1513.627637 -1522.448531 -1530.745455 -1410.353460 30291 gdb_30292 OC1CCC2=C1C=CN2 2.96356 1.555280 1.118190 3.5271 78.57 -0.2013 0.0406 0.2419 1083.6026 0.150950 -401.989730 -401.982080 -401.981135 -402.021861 30.154 -1826.947900 -1838.145798 -1848.221083 -1704.232868 30292 gdb_30293 OC1CCC2=C1C=CO2 2.99404 1.565310 1.121740 1.0935 74.19 -0.2187 0.0155 0.2342 1064.3254 0.138447 -421.856345 -421.848963 -421.848019 -421.888402 28.715 -1755.518551 -1765.996069 -1775.478985 -1639.494647 30293 gdb_30294 OC1CCC2=C1N=CN2 2.96983 1.605690 1.140760 5.0169 74.23 -0.2192 0.0255 0.2448 1050.7590 0.139465 -418.046260 -418.038741 -418.037797 -418.078401 28.915 -1713.816813 -1724.207734 -1733.690650 -1597.485429 30294 gdb_30295 OC1CCC2=C1N=CO2 3.04371 1.612350 1.153530 1.3010 69.90 -0.2348 0.0000 0.2347 1027.5736 0.126994 -437.914076 -437.906836 -437.905891 -437.946099 27.495 -1643.141102 -1652.818545 -1661.707838 -1533.473236 30295 gdb_30296 OC1CNC2=C1C=CN2 3.03384 1.578600 1.133880 3.1413 75.08 -0.1804 0.0480 0.2284 1053.7312 0.139332 -418.026671 -418.019054 -418.018110 -418.058693 29.915 -1701.524539 -1711.853965 -1721.336881 -1585.118482 30296 gdb_30297 OC1CNC2=C1C=CO2 3.06863 1.589730 1.129310 1.2579 71.15 -0.1909 0.0268 0.2177 1037.7646 0.126792 -437.894912 -437.887555 -437.886611 -437.927035 28.489 -1631.115519 -1640.719544 -1649.609464 -1521.510405 30297 gdb_30298 OC1CNC2=C1N=CN2 3.08923 1.624510 1.167910 3.2640 70.76 -0.1926 0.0333 0.2259 1016.2576 0.127951 -434.082230 -434.074821 -434.073877 -434.114141 28.500 -1587.784140 -1597.354907 -1606.244827 -1477.685804 30298 gdb_30299 OC1CNC2=C1N=CO2 3.07720 1.634320 1.145560 2.8930 67.22 -0.2074 0.0072 0.2146 1008.5065 0.115217 -453.950638 -453.943419 -453.942475 -453.982739 27.366 -1517.479914 -1526.281356 -1534.578280 -1414.238369 30299 gdb_30300 OC1COC2=C1C=CN2 3.09447 1.597670 1.145030 2.3351 70.84 -0.1857 0.0517 0.2374 1030.6314 0.126682 -437.904023 -437.896582 -437.895638 -437.935874 29.019 -1636.832754 -1646.384068 -1655.273988 -1527.056957 30300 gdb_30301 OC1COC2=C1C=CO2 3.14514 1.607600 1.153210 0.6029 66.67 -0.2025 0.0250 0.2275 1009.8277 0.114349 -457.770931 -457.763831 -457.762887 -457.802610 27.407 -1565.587264 -1574.464007 -1582.760931 -1462.441100 30301 gdb_30302 OC1COC2=C1N=CN2 3.09609 1.647690 1.165750 3.6899 66.81 -0.2026 0.0314 0.2340 999.2556 0.115157 -453.957640 -453.950381 -453.949437 -453.989434 27.743 -1521.873732 -1530.650073 -1538.946997 -1418.439541 30302 gdb_30303 OC1COC2=C1N=CO2 3.14437 1.654340 1.171890 1.3572 62.77 -0.2207 0.0031 0.2238 980.0875 0.102710 -473.824873 -473.817913 -473.816969 -473.856500 26.319 -1450.832183 -1458.907597 -1466.611525 -1354.030763 30303 gdb_30304 CC1CCC2=C1NC=C2 2.82332 1.591500 1.070070 1.7243 86.26 -0.1880 0.0495 0.2375 1148.0673 0.174326 -366.063990 -366.056089 -366.055145 -366.096190 31.441 -2009.879952 -2022.698078 -2033.959982 -1874.093279 30304 gdb_30305 CC1CCC2=C1NC=N2 2.89609 1.598050 1.084490 3.5042 81.77 -0.2040 0.0345 0.2385 1119.7259 0.163034 -382.122158 -382.114478 -382.113534 -382.154278 30.074 -1897.776724 -1909.844349 -1920.513257 -1768.317224 30305 gdb_30306 CC1CCC2=C1OC=C2 2.82046 1.629510 1.088220 0.6979 81.96 -0.2052 0.0244 0.2297 1120.7594 0.161892 -385.931647 -385.923997 -385.923053 -385.963775 30.000 -1939.104466 -1951.191545 -1961.860453 -1810.010177 30306 gdb_30307 CC1CCC2=C1OC=N2 2.89117 1.632670 1.101470 1.9386 77.57 -0.2237 0.0071 0.2308 1093.9457 0.150527 -401.990311 -401.982834 -401.981890 -402.022409 28.776 -1827.312483 -1838.618940 -1848.694852 -1704.576743 30307 gdb_30308 CC1CNC2=C1NC=C2 2.94308 1.592400 1.077960 1.8617 83.05 -0.1646 0.0480 0.2126 1121.9428 0.162867 -382.098517 -382.090681 -382.089737 -382.130598 31.061 -1882.941783 -1894.911518 -1905.580426 -1753.457811 30308 gdb_30309 CC1CNC2=C1NC=N2 3.03476 1.599150 1.093580 3.5260 78.64 -0.1749 0.0326 0.2075 1093.0244 0.151625 -398.158659 -398.151074 -398.150129 -398.190619 29.624 -1772.077258 -1783.315317 -1793.390602 -1648.894732 30309 gdb_30310 CC1CNC2=C1OC=C2 2.93899 1.627600 1.094290 1.2784 78.84 -0.1806 0.0235 0.2041 1095.9243 0.150484 -401.965413 -401.957880 -401.956936 -401.997375 29.517 -1811.688764 -1822.960081 -1833.035993 -1688.867682 30310 gdb_30311 CC1CNC2=C1OC=N2 3.02993 1.630150 1.108140 2.1985 74.51 -0.1924 0.0054 0.1978 1068.8265 0.139126 -418.025514 -418.018162 -418.017218 -418.057407 28.264 -1700.798511 -1711.294227 -1720.777143 -1584.311505 30311 gdb_30312 CC1COC2=C1NC=C2 2.99105 1.602580 1.091850 2.9456 78.91 -0.1760 0.0419 0.2179 1098.4785 0.150107 -401.974554 -401.966775 -401.965831 -402.006803 30.223 -1817.424824 -1828.541773 -1838.617685 -1694.783837 30312 gdb_30313 CC1COC2=C1NC=N2 3.08519 1.612340 1.109660 4.8044 74.44 -0.1883 0.0252 0.2135 1068.9639 0.138900 -418.034120 -418.026591 -418.025647 -418.066304 28.730 -1706.198854 -1716.583500 -1726.066416 -1589.894453 30313 gdb_30314 CC1COC2=C1OC=C2 2.97871 1.639190 1.110970 0.9431 74.74 -0.1920 0.0175 0.2095 1071.6267 0.137671 -421.840206 -421.832706 -421.831762 -421.872462 28.693 -1745.391183 -1755.794655 -1765.277571 -1629.492153 30314 gdb_30315 CC1COC2=C1OC=N2 3.06948 1.646650 1.128150 3.0012 70.37 -0.2060 -0.0019 0.2041 1043.2661 0.126368 -437.899570 -437.892255 -437.891311 -437.931821 27.385 -1634.038456 -1643.668837 -1652.558757 -1524.513663 30315 gdb_30316 CC1NCC2=C1OC=N2 3.00299 1.642690 1.127340 1.8563 74.26 -0.2188 0.0027 0.2215 1059.1677 0.138812 -418.024180 -418.016710 -418.015766 -418.056371 28.386 -1699.961414 -1710.383084 -1719.866000 -1583.661406 30316 gdb_30317 CC1OCC2=C1NC=C2 3.06815 1.575980 1.107600 2.6251 78.95 -0.1987 0.0413 0.2401 1090.0461 0.150031 -401.980282 -401.972508 -401.971564 -402.012643 30.004 -1821.019195 -1832.139282 -1842.215194 -1698.448490 30317 gdb_30318 CC1OCC2=C1NC=N2 3.14525 1.588180 1.124160 3.8201 74.65 -0.2146 0.0249 0.2396 1061.0515 0.138675 -418.036519 -418.028977 -418.028033 -418.068733 28.655 -1707.704248 -1718.080736 -1727.563652 -1591.418672 30318 gdb_30319 CC1OCC2=C1OC=C2 3.06931 1.610650 1.126060 1.2759 74.79 -0.2161 0.0146 0.2306 1063.3472 0.137539 -421.845856 -421.838356 -421.837412 -421.878048 28.573 -1748.936609 -1759.340081 -1768.822997 -1632.997419 30319 gdb_30320 CC1OCC2=C1OC=N2 3.14374 1.620160 1.140800 1.4554 70.60 -0.2336 -0.0042 0.2294 1036.0469 0.126131 -437.902265 -437.894957 -437.894013 -437.934333 27.364 -1635.729593 -1645.364366 -1654.254286 -1526.089965 30320 gdb_30321 CN1CCc2c1[nH]cc2 2.95227 1.667720 1.103430 1.9677 83.83 -0.1587 0.0609 0.2196 1099.8872 0.162327 -382.093881 -382.085958 -382.085014 -382.125987 31.007 -1880.032652 -1891.947793 -1902.616701 -1750.564367 30321 gdb_30322 CN1CCc2c1occ2 2.94225 1.716170 1.121230 1.2399 79.98 -0.1708 0.0367 0.2075 1073.0168 0.150069 -401.963519 -401.955896 -401.954952 -401.995488 29.458 -1810.500262 -1821.715103 -1831.791015 -1687.683573 30322 gdb_30323 CN1CCc2c1ocn2 3.01485 1.718620 1.133050 2.5856 75.87 -0.1856 0.0170 0.2026 1047.4764 0.138598 -418.020268 -418.012820 -418.011876 -418.052174 28.263 -1697.506599 -1707.942074 -1717.424990 -1581.027751 30323 gdb_30324 NC1COC2=C1OC=N2 3.09416 1.659480 1.175170 2.5914 66.72 -0.2119 -0.0071 0.2048 998.7341 0.115734 -453.944075 -453.936940 -453.935996 -453.976078 26.834 -1513.361573 -1522.215725 -1530.512649 -1410.058531 30324 gdb_30325 OC1CCC2=C1NC=C2 2.92531 1.578490 1.124110 1.2917 78.73 -0.2019 0.0338 0.2357 1080.4587 0.151019 -401.989900 -401.982288 -401.981344 -402.022014 30.070 -1827.054577 -1838.276320 -1848.352232 -1704.328877 30325 gdb_30326 OC1CCC2=C1NC=N2 2.97989 1.596510 1.136190 1.9919 74.21 -0.2187 0.0201 0.2388 1052.6912 0.139725 -418.047578 -418.040198 -418.039253 -418.079599 28.689 -1714.643870 -1725.122015 -1734.604303 -1598.237185 30326 gdb_30327 OC1CCC2=C1OC=C2 2.93614 1.606910 1.138100 2.1428 74.46 -0.2200 0.0091 0.2291 1056.8244 0.138472 -421.855250 -421.847885 -421.846941 -421.887232 28.693 -1754.831429 -1765.319614 -1774.802530 -1638.760461 30327 gdb_30328 OC1CCC2=C1OC=N2 2.98733 1.622840 1.147670 0.5754 70.06 -0.2393 -0.0070 0.2324 1030.8652 0.127097 -437.913539 -437.906355 -437.905410 -437.945496 27.452 -1642.804129 -1652.516714 -1661.406006 -1533.094848 30328 gdb_30329 OC1CNC2=C1NC=C2 2.98563 1.612750 1.091840 1.3361 76.48 -0.1724 0.0360 0.2084 1069.4950 0.139279 -418.022609 -418.014988 -418.014044 -418.054717 29.817 -1698.975597 -1709.302513 -1718.785429 -1582.623506 30329 gdb_30330 OC1CNC2=C1NC=N2 3.07705 1.621220 1.107840 3.1675 71.98 -0.1830 0.0227 0.2058 1040.1221 0.128021 -434.082664 -434.075293 -434.074349 -434.114635 28.394 -1588.056479 -1597.651092 -1606.541012 -1477.995793 30330 gdb_30331 OC1CNC2=C1OC=C2 2.98028 1.634370 1.142680 2.1736 71.38 -0.1969 0.0089 0.2058 1031.5112 0.126869 -437.890297 -437.882954 -437.882010 -437.922471 28.357 -1628.219565 -1637.832375 -1646.722295 -1518.646454 30331 gdb_30332 OC1CNC2=C1OC=N2 3.07655 1.636400 1.124610 1.3493 67.38 -0.2060 -0.0077 0.1983 1016.3069 0.115540 -453.950126 -453.942985 -453.942041 -453.982427 27.013 -1517.158630 -1526.009017 -1534.305941 -1414.042586 30332 gdb_30333 OC1COC2=C1NC=C2 3.04065 1.631500 1.150630 2.9362 72.37 -0.1856 0.0306 0.2161 1028.5783 0.126464 -437.898660 -437.891149 -437.890205 -437.930720 28.968 -1633.467423 -1642.974812 -1651.864732 -1523.822775 30333 gdb_30334 OC1COC2=C1NC=N2 3.11327 1.654210 1.168740 4.7899 67.77 -0.1985 0.0157 0.2142 998.5745 0.115284 -453.958041 -453.950794 -453.949849 -453.990001 27.458 -1522.125363 -1530.909234 -1539.205531 -1418.795339 30334 gdb_30335 OC1COC2=C1OC=C2 3.04984 1.649010 1.167320 1.0732 67.42 -0.2094 0.0024 0.2118 1003.3006 0.114380 -457.765805 -457.758737 -457.757793 -457.797473 27.272 -1562.370653 -1571.267476 -1579.564400 -1459.217586 30335 gdb_30336 OC1COC2=C1OC=N2 3.12302 1.666590 1.181900 1.1015 63.04 -0.2238 -0.0162 0.2076 975.7924 0.103059 -473.824768 -473.817896 -473.816951 -473.856376 25.956 -1450.766295 -1458.896929 -1466.600230 -1353.952951 30336 gdb_30337 CC1CCC2=CC=CN12 2.85286 1.672770 1.107880 2.2479 85.96 -0.1906 0.0534 0.2440 1116.3607 0.174291 -366.070460 -366.062757 -366.061812 -366.102491 30.751 -2013.939935 -2026.882308 -2038.143584 -1878.047213 30337 gdb_30338 CC1CCC2=CN=CN12 2.89564 1.673740 1.115400 4.3701 80.96 -0.2098 0.0406 0.2503 1092.0934 0.163278 -382.127889 -382.120402 -382.119457 -382.159820 29.306 -1901.372978 -1913.561713 -1924.229993 -1771.794879 30338 gdb_30339 CC1CCC2=NC=CN12 2.92367 1.683620 1.124400 3.9904 81.06 -0.2096 0.0416 0.2511 1087.7468 0.163078 -382.130864 -382.123352 -382.122408 -382.162817 29.453 -1903.239817 -1915.412864 -1926.081772 -1773.675524 30339 gdb_30340 CC1CNC2=CC=CN12 2.95053 1.681940 1.121160 2.8111 82.23 -0.1756 0.0555 0.2311 1088.5027 0.162742 -382.106524 -382.098848 -382.097904 -382.138587 30.392 -1887.966248 -1900.036384 -1910.705292 -1758.470981 30340 gdb_30341 CC1COC2=CC=CN12 3.01638 1.691010 1.131250 3.0810 78.23 -0.1800 0.0523 0.2323 1067.0816 0.150078 -401.982964 -401.975413 -401.974468 -402.014983 29.504 -1822.702174 -1833.962196 -1844.037480 -1699.916861 30341 gdb_30342 CC1COC2=CN=CN12 3.06264 1.690890 1.140270 4.9654 73.61 -0.1989 0.0372 0.2362 1042.8391 0.139013 -418.038523 -418.031199 -418.030255 -418.070446 28.023 -1708.961776 -1719.475061 -1728.957977 -1592.493595 30342 gdb_30343 CC1COC2=NC=CN12 3.10728 1.701820 1.150570 5.1250 73.22 -0.2013 0.0412 0.2425 1038.3108 0.138951 -418.045375 -418.038030 -418.037086 -418.077357 28.075 -1713.261467 -1723.761575 -1733.244491 -1596.830310 30343 gdb_30344 CC1CCC2=CNC=C12 2.85248 1.559370 1.057710 1.5463 85.90 -0.1965 0.0454 0.2419 1155.0387 0.174328 -366.064646 -366.056785 -366.055841 -366.096706 31.518 -2010.291597 -2023.134824 -2034.396728 -1874.417074 30344 gdb_30345 CC1CCC2=COC=C12 2.87736 1.557510 1.060100 1.1976 81.14 -0.2141 0.0205 0.2346 1136.1628 0.161970 -385.931812 -385.924253 -385.923309 -385.963724 30.000 -1939.208005 -1951.352187 -1962.021095 -1809.978174 30345 gdb_30346 CC1CNC2=CNC=C12 2.96427 1.568920 1.071460 1.4734 82.62 -0.1707 0.0504 0.2211 1125.4537 0.162812 -382.101988 -382.094109 -382.093165 -382.134030 31.324 -1885.119867 -1897.062618 -1907.731526 -1755.611422 30346 gdb_30347 CC1CNC2=COC=C12 2.99287 1.567810 1.075000 1.9359 78.03 -0.1899 0.0278 0.2176 1106.0506 0.150638 -401.970092 -401.962617 -401.961673 -402.001885 29.633 -1814.624879 -1825.932591 -1836.008503 -1691.697748 30347 gdb_30348 CC1COC2=CNC=C12 3.01503 1.578400 1.084720 2.0075 78.47 -0.1855 0.0443 0.2298 1102.3606 0.150174 -401.978584 -401.970803 -401.969859 -402.010764 30.331 -1819.953685 -1831.069379 -1841.145291 -1697.269400 30348 gdb_30349 CC1COC2=COC=C12 3.04376 1.576720 1.087950 2.1490 74.00 -0.2059 0.0201 0.2261 1083.4697 0.137979 -421.845275 -421.837888 -421.836943 -421.877249 28.603 -1748.572026 -1759.046406 -1768.528695 -1632.496039 30349 gdb_30350 CC1OCC2=CNC=C12 3.09603 1.547930 1.091410 3.2500 78.76 -0.2076 0.0367 0.2443 1098.2204 0.150076 -401.982622 -401.974857 -401.973913 -402.015051 30.012 -1822.487566 -1833.613301 -1843.689213 -1699.959532 30350 gdb_30351 CC1OCC2=COC=C12 3.12717 1.546070 1.091120 0.5539 74.19 -0.2259 0.0106 0.2365 1080.5967 0.137644 -421.848261 -421.840788 -421.839844 -421.880496 28.537 -1750.445768 -1760.866183 -1770.349099 -1634.533561 30351 gdb_30352 CN1CCc2c1c[nH]c2 2.98502 1.629720 1.089140 1.2348 83.58 -0.1665 0.0510 0.2175 1107.8628 0.162343 -382.097407 -382.089479 -382.088535 -382.129468 31.101 -1882.245248 -1894.157252 -1904.826160 -1752.748726 30352 gdb_30353 CN1CCc2c1coc2 3.01205 1.625170 1.089300 1.8542 79.00 -0.1852 0.0283 0.2135 1090.9137 0.150198 -401.965522 -401.957977 -401.957033 -401.997386 29.398 -1811.757162 -1823.020949 -1833.096861 -1688.874585 30353 gdb_30354 OC1CCC2=CNC=C12 3.00535 1.531450 1.124760 3.1354 78.40 -0.2061 0.0327 0.2388 1081.7066 0.150931 -401.989282 -401.981658 -401.980714 -402.021270 30.226 -1826.666776 -1837.880990 -1847.956902 -1703.862010 30354 gdb_30355 OC1CCC2=COC=C12 3.04749 1.524830 1.127980 1.3622 73.73 -0.2240 0.0069 0.2308 1062.9649 0.138428 -421.854892 -421.847524 -421.846579 -421.886766 28.809 -1754.606780 -1765.093083 -1774.575372 -1638.468042 30355 gdb_30356 OC1CNC2=CNC=C12 3.02197 1.582580 1.080950 0.5403 75.82 -0.1744 0.0411 0.2155 1074.8403 0.139242 -418.023853 -418.016231 -418.015286 -418.055771 30.068 -1699.756219 -1710.082507 -1719.564795 -1583.284901 30356 gdb_30357 OC1CNC2=COC=C12 3.05648 1.580980 1.083820 2.4405 71.22 -0.1932 0.0190 0.2122 1055.6962 0.126973 -437.890786 -437.883526 -437.882582 -437.922468 28.458 -1628.526417 -1638.191311 -1647.081231 -1518.644571 30357 gdb_30358 OC1COC2=CNC=C12 3.11326 1.589320 1.143970 1.8886 71.83 -0.1890 0.0342 0.2232 1032.9293 0.126608 -437.900513 -437.893068 -437.892124 -437.932405 28.969 -1634.630197 -1644.179002 -1653.068922 -1524.880128 30358 gdb_30359 OC1COC2=COC=C12 3.15484 1.585550 1.146440 2.7544 67.35 -0.2087 0.0098 0.2185 1014.5278 0.114270 -457.765819 -457.758709 -457.757764 -457.797571 27.341 -1562.379438 -1571.249906 -1579.546202 -1459.279082 30359 gdb_30360 CC1CCN2C=CC=C12 2.91465 1.612240 1.090530 2.0915 86.26 -0.1917 0.0512 0.2429 1131.4149 0.174416 -366.068013 -366.060276 -366.059332 -366.100095 30.705 -2012.404420 -2025.325458 -2036.587362 -1876.543702 30360 gdb_30361 CC1CCN2C=CN=C12 2.90911 1.677120 1.119070 3.6592 81.45 -0.2104 0.0396 0.2500 1094.4672 0.163220 -382.128703 -382.121144 -382.120200 -382.160718 29.411 -1901.883770 -1914.027324 -1924.696232 -1772.358382 30361 gdb_30362 CC1CCN2C=NC=C12 2.96503 1.609990 1.096310 4.2192 81.25 -0.2109 0.0383 0.2492 1107.7334 0.163379 -382.125345 -382.117825 -382.116881 -382.157325 29.274 -1899.776595 -1911.944622 -1922.613530 -1770.229244 30362 gdb_30363 CN1CCn2c1ccc2 3.05352 1.682270 1.121260 2.5116 83.68 -0.1653 0.0577 0.2229 1086.4125 0.162445 -382.099555 -382.091819 -382.090875 -382.131586 30.197 -1883.593138 -1895.625623 -1906.294531 -1754.077790 30363 gdb_30364 CN1CCn2c1ncc2 3.04464 1.754070 1.148690 3.8781 78.82 -0.1818 0.0488 0.2306 1051.1844 0.151374 -398.163910 -398.156324 -398.155380 -398.195929 28.841 -1775.372308 -1786.609739 -1796.685651 -1652.226804 30364 gdb_30365 OC1CCN2C=CC=C12 3.12166 1.585940 1.183910 1.0630 78.92 -0.2043 0.0356 0.2398 1048.3238 0.150960 -401.992604 -401.985110 -401.984166 -402.024500 29.424 -1828.751361 -1840.047151 -1850.123063 -1705.888864 30365 gdb_30366 OC1CCN2C=CN=C12 3.10397 1.652300 1.207000 2.8405 73.98 -0.2207 0.0256 0.2463 1015.6946 0.139876 -418.052269 -418.045042 -418.044098 -418.084035 27.993 -1717.587514 -1728.161669 -1737.644585 -1601.020815 30366 gdb_30367 OC1CCN2C=NC=C12 3.20319 1.576960 1.190510 2.7252 73.99 -0.2235 0.0238 0.2473 1025.0798 0.139931 -418.049259 -418.042014 -418.041070 -418.080999 27.966 -1715.698712 -1726.261571 -1735.744487 -1599.115698 30367 gdb_30368 CN=C(c1ccco1)N 4.32404 1.066170 0.867220 2.8459 82.29 -0.2150 -0.0171 0.1979 1314.5503 0.136542 -418.037962 -418.029392 -418.028448 -418.071496 31.711 -1708.609743 -1718.341153 -1727.824069 -1593.152480 30368 gdb_30369 CN=C(c1cnco1)N 4.44757 1.061280 0.868120 2.8357 77.06 -0.2324 -0.0294 0.2030 1291.4924 0.125239 -434.097653 -434.089226 -434.088282 -434.131211 30.462 -1597.462211 -1606.394175 -1615.284095 -1488.397382 30369 gdb_30370 CN=C(c1ncco1)N 4.45464 1.098280 0.887080 1.4544 77.39 -0.2292 -0.0321 0.1971 1271.4332 0.125296 -434.102769 -434.094433 -434.093489 -434.135989 30.466 -1600.672548 -1609.661614 -1618.551534 -1491.395620 30370 gdb_30371 CN=C(c1cocn1)N 4.53846 1.043850 0.853860 1.4836 74.97 -0.2200 -0.0158 0.2041 1302.3991 0.125392 -434.104375 -434.096022 -434.095078 -434.137619 30.516 -1601.680327 -1610.658726 -1619.548646 -1492.418460 30371 gdb_30372 CN=C1C=CN(C)C=N1 4.88903 1.036540 0.864440 5.7317 90.25 -0.1948 -0.0147 0.1801 1346.6801 0.148677 -398.159929 -398.151024 -398.150080 -398.194356 31.656 -1772.874195 -1783.283942 -1793.359854 -1651.239733 30372 gdb_30373 CN=C1N=CN(C)C=N1 5.03244 1.062810 0.887440 6.6087 84.96 -0.2135 -0.0334 0.1802 1305.3147 0.136646 -414.212414 -414.203492 -414.202548 -414.247783 30.741 -1657.204833 -1666.714732 -1676.197648 -1542.538859 30373 gdb_30374 CN=c1ccncn1C 2.65451 1.574620 1.000650 0.8515 85.15 -0.2057 -0.0352 0.1704 1172.6697 0.149540 -398.168583 -398.160120 -398.159176 -398.201665 31.146 -1778.304658 -1788.991763 -1799.067675 -1655.826196 30374 gdb_30375 CN=C1N=CN=CN1C 2.68458 1.625080 1.025120 2.5710 80.94 -0.2213 -0.0510 0.1702 1137.9658 0.137827 -414.226485 -414.218032 -414.217088 -414.260034 30.178 -1666.034512 -1675.838713 -1685.321629 -1550.226472 30375 gdb_30376 CN=c1cccncn1 3.33807 1.367410 1.058540 2.0446 84.35 -0.2382 -0.0844 0.1538 1128.6036 0.125383 -396.936399 -396.928454 -396.927509 -396.969252 29.061 -1632.949728 -1642.184778 -1651.074070 -1523.698529 30376 gdb_30377 CN=c1ccnccn1 3.39472 1.349410 1.051060 1.7943 85.27 -0.2337 -0.0902 0.1435 1133.6556 0.125051 -396.927917 -396.919979 -396.919035 -396.960757 29.161 -1627.627197 -1636.866639 -1645.756559 -1518.367840 30377 gdb_30378 CN=c1ccncnc1 3.40522 1.328370 1.035590 1.5352 86.03 -0.2386 -0.0728 0.1657 1142.6449 0.125178 -396.928625 -396.920713 -396.919769 -396.961303 29.146 -1628.071473 -1637.327231 -1646.217151 -1518.710459 30378 gdb_30379 CN=c1cncccn1 3.19535 1.407860 1.102970 2.3552 84.28 -0.2357 -0.0755 0.1602 1106.7686 0.125270 -396.934812 -396.926877 -396.925933 -396.967634 29.071 -1631.953871 -1641.195196 -1650.085116 -1522.683219 30379 gdb_30380 CN=c1cnccnc1 3.24268 1.361310 1.049960 1.3641 86.62 -0.2338 -0.0666 0.1672 1136.5804 0.124972 -396.923806 -396.915875 -396.914931 -396.956575 29.189 -1625.047507 -1634.291342 -1643.181262 -1515.743597 30380 gdb_30381 CN=c1cncncn1 3.28806 1.427040 1.138180 0.3654 78.23 -0.2450 -0.0846 0.1604 1067.1787 0.113683 -412.988959 -412.981132 -412.980187 -413.021695 28.122 -1517.327430 -1525.747345 -1534.043642 -1414.380186 30381 gdb_30382 CN=c1nccccn1 3.03846 1.495600 1.179500 4.6147 81.77 -0.2372 -0.0875 0.1498 1067.5529 0.125303 -396.933383 -396.925499 -396.924555 -396.966085 28.987 -1631.057161 -1640.330489 -1649.220409 -1521.711208 30382 gdb_30383 CN=c1nccncn1 3.12752 1.506050 1.202150 2.9118 76.92 -0.2457 -0.1014 0.1443 1036.7300 0.113408 -412.979689 -412.971913 -412.970969 -413.012261 28.172 -1511.510421 -1519.962340 -1528.259264 -1408.460266 30383 gdb_30384 CN=C1C=C(C)NC=N1 3.84210 1.123000 0.878450 5.7456 89.22 -0.1951 -0.0100 0.1851 1326.8231 0.148457 -398.172534 -398.163594 -398.162650 -398.206496 32.485 -1780.783946 -1791.171730 -1801.247642 -1658.857692 30384 gdb_30385 CN=C1C=C(C)OC=N1 4.00271 1.121880 0.885870 3.1221 84.41 -0.2212 -0.0235 0.1977 1303.0515 0.135952 -418.043533 -418.034954 -418.034010 -418.077036 31.068 -1712.105596 -1721.831358 -1731.314274 -1596.628880 30385 gdb_30386 CN=C1C=C(N)OC=N1 4.10514 1.131600 0.892680 4.3270 81.55 -0.2032 -0.0202 0.1830 1262.6874 0.125157 -434.095325 -434.086954 -434.086009 -434.128425 30.938 -1596.001371 -1604.968474 -1613.857767 -1486.649142 30386 gdb_30387 CN=c1cc([nH]cn1)O 3.97461 1.130760 0.885110 4.9390 80.31 -0.1939 -0.0113 0.1825 1262.3489 0.125246 -434.101922 -434.093485 -434.092541 -434.135208 31.062 -1600.141047 -1609.066735 -1617.956655 -1490.905536 30387 gdb_30388 CN=C1C=C(O)OC=N1 4.13774 1.131720 0.893540 4.0282 76.27 -0.2153 -0.0295 0.1858 1239.1606 0.112559 -453.972330 -453.964153 -453.963208 -454.005339 29.779 -1531.091840 -1539.292127 -1547.588424 -1428.420072 30388 gdb_30389 CN=C1C=CNC(O)=C1 3.78503 1.116800 0.867040 4.2750 84.03 -0.1819 -0.0038 0.1781 1297.0886 0.136880 -418.042680 -418.034163 -418.033219 -418.075666 32.178 -1711.570331 -1721.334998 -1730.817914 -1595.769192 30389 gdb_30390 CN=C1C=CNC(O)=N1 2.89323 1.397390 0.947810 4.6225 78.54 -0.2010 -0.0081 0.1929 1187.7527 0.125778 -434.115691 -434.107383 -434.106439 -434.149317 30.540 -1608.781219 -1617.787855 -1626.677776 -1499.759060 30390 gdb_30391 CN=C1C=COC(C)=C1 3.80949 1.107020 0.867040 2.6206 88.09 -0.2080 -0.0209 0.1871 1338.4561 0.147546 -401.981387 -401.972660 -401.971716 -402.014956 32.090 -1821.712593 -1832.234664 -1842.310576 -1699.899918 30391 gdb_30392 CN=C1C=COC(C)=N1 2.91302 1.350560 0.933370 2.9978 83.14 -0.2220 -0.0209 0.2011 1238.9453 0.135762 -418.044952 -418.036306 -418.035362 -418.078664 31.208 -1712.996031 -1722.679750 -1732.162666 -1597.650464 30392 gdb_30393 CN=C1C=COC(N)=C1 3.90337 1.116520 0.873690 3.5243 85.05 -0.1944 -0.0150 0.1793 1298.0189 0.136702 -418.032685 -418.024132 -418.023188 -418.065999 31.960 -1705.298378 -1715.040455 -1724.523371 -1589.703063 30393 gdb_30394 CN=c1ccoc(n1)N 3.01829 1.359700 0.943270 4.1692 79.73 -0.2132 -0.0111 0.2021 1199.8429 0.125338 -434.105092 -434.096733 -434.095789 -434.138320 30.930 -1602.130251 -1611.104885 -1619.994805 -1492.858344 30394 gdb_30395 CN=C1C=COC(O)=C1 3.93870 1.116760 0.874840 4.0362 79.78 -0.2049 -0.0231 0.1818 1274.1044 0.124125 -437.910484 -437.902107 -437.901162 -437.943852 30.802 -1640.887089 -1649.851055 -1658.740348 -1532.063224 30395 gdb_30396 CN=c1ccoc(n1)O 3.05517 1.355680 0.944460 4.0344 75.11 -0.2256 -0.0221 0.2035 1180.1949 0.113120 -453.978836 -453.970855 -453.969911 -454.011762 29.293 -1535.174413 -1543.497692 -1551.794616 -1432.450562 30396 gdb_30397 CN=C1N=CNC(C)=N1 3.80380 1.184430 0.913410 6.3896 83.81 -0.2142 -0.0265 0.1877 1271.9845 0.136413 -414.227753 -414.218876 -414.217932 -414.262158 31.584 -1666.830194 -1676.368331 -1685.851247 -1551.559301 30397 gdb_30398 CN=C1N=C[N-]C(N)=[NH+]1 3.97213 1.187120 0.919500 4.6106 79.55 -0.2100 -0.0276 0.1824 1230.6809 0.126712 -430.301781 -430.293382 -430.292438 -430.334987 30.781 -1564.679259 -1573.628165 -1582.518085 -1455.033356 30398 gdb_30399 CN=C1N=CNC(O)=N1 3.93267 1.199780 0.924540 5.2158 75.21 -0.2169 -0.0262 0.1906 1205.3538 0.114034 -450.169041 -450.160929 -450.159985 -450.202266 29.492 -1493.654653 -1501.895101 -1510.192025 -1390.758237 30399 gdb_30400 Cc1nc(=NC)nco1 3.96241 1.181830 0.920660 3.7154 79.17 -0.2414 -0.0353 0.2061 1249.2987 0.123897 -434.100983 -434.092463 -434.091519 -434.134726 30.239 -1599.551816 -1608.425421 -1617.315341 -1490.603076 30400 gdb_30401 CN=C1N=COC(N)=N1 4.06576 1.197890 0.930990 4.8014 76.08 -0.2257 -0.0294 0.1963 1206.1924 0.113496 -450.161089 -450.152873 -450.151929 -450.194181 29.988 -1488.664701 -1496.839888 -1505.136812 -1385.684827 30401 gdb_30402 CN=c1ncoc(n1)O 4.12237 1.193410 0.930770 5.0348 71.10 -0.2416 -0.0415 0.2001 1185.9261 0.101159 -470.033421 -470.025551 -470.024606 -470.066319 28.413 -1420.822821 -1428.326573 -1436.029874 -1324.458773 30402 gdb_30403 CN=c1cc[nH]cc1O 2.54344 1.546200 0.967430 5.7724 84.98 -0.1759 -0.0002 0.1757 1182.9380 0.136985 -418.029948 -418.021480 -418.020536 -418.062720 32.237 -1703.580886 -1713.376301 -1722.859217 -1587.645461 30403 gdb_30404 Cc1coccc1=NC 2.49565 1.535370 0.961870 1.9367 85.76 -0.2102 -0.0219 0.1883 1211.8885 0.147940 -401.978276 -401.969669 -401.968725 -402.011527 31.950 -1819.760412 -1830.357784 -1840.433696 -1697.748190 30404 gdb_30405 CN=c1ccocc1N 2.61215 1.536560 0.974360 1.4973 84.04 -0.1917 -0.0207 0.1710 1175.0574 0.137308 -418.029671 -418.021380 -418.020436 -418.062392 31.630 -1703.407066 -1713.313551 -1722.796467 -1587.439638 30405 gdb_30406 CN=c1ccocc1O 2.57882 1.539670 0.969930 2.7919 79.46 -0.2039 -0.0231 0.1808 1164.3103 0.124505 -437.895764 -437.887579 -437.886635 -437.928586 30.636 -1631.650157 -1640.734605 -1649.624525 -1522.483671 30406 gdb_30407 CN=C1N=CNC=C1C 2.48998 1.592050 0.982800 5.0958 87.26 -0.1965 -0.0098 0.1867 1194.8757 0.148727 -398.171408 -398.162552 -398.161608 -398.205337 32.369 -1780.077371 -1790.517865 -1800.593777 -1658.130409 30407 gdb_30408 CN=C1N=CNC=C1N 2.59099 1.616450 1.002550 4.9255 84.91 -0.1804 -0.0026 0.1778 1150.7103 0.138061 -414.224476 -414.215905 -414.214961 -414.258188 32.023 -1664.773847 -1674.504001 -1683.986917 -1549.068090 30408 gdb_30409 CN=C1N=CNC=C1O 2.55574 1.617420 0.996640 6.4059 80.34 -0.1912 -0.0060 0.1852 1141.2163 0.125072 -434.089429 -434.080850 -434.079906 -434.124519 31.139 -1592.301577 -1601.138159 -1610.028079 -1484.198092 30409 gdb_30410 Cc1cocnc1=NC 2.51489 1.588140 0.985180 2.1975 81.89 -0.2239 -0.0244 0.1995 1176.6565 0.136246 -418.040186 -418.031656 -418.030712 -418.073619 30.984 -1710.005323 -1719.761833 -1729.244749 -1594.484681 30410 gdb_30411 CN=c1c(cocn1)N 2.63273 1.592790 0.999540 2.1443 80.00 -0.2020 -0.0224 0.1796 1138.5566 0.125622 -434.091759 -434.083533 -434.082588 -434.124670 30.699 -1593.763673 -1602.821766 -1611.711058 -1484.292846 30411 gdb_30412 CN=C1NC(=N)OC=C1 3.81260 1.172790 0.901880 3.3686 80.50 -0.2316 -0.0337 0.1980 1248.2125 0.125577 -434.100899 -434.092622 -434.091678 -434.134552 30.183 -1599.499106 -1608.525195 -1617.415115 -1490.493890 30412 gdb_30413 CN=C1NC(=O)NC=C1 2.91923 1.382970 0.943980 2.1261 78.00 -0.2208 -0.0239 0.1969 1188.4146 0.126572 -434.141067 -434.133033 -434.132089 -434.173780 30.067 -1624.704887 -1633.883461 -1642.773381 -1515.109813 30413 gdb_30414 CN=C1NC(=O)NC=N1 3.93584 1.194870 0.921800 3.0603 74.65 -0.2365 -0.0402 0.1963 1204.8644 0.115033 -450.202283 -450.194307 -450.193363 -450.235302 28.893 -1514.514307 -1522.840096 -1531.137020 -1411.488624 30414 gdb_30415 CN=c1ccoc(=O)[nH]1 3.01398 1.376380 0.950550 1.7613 73.34 -0.2460 -0.0372 0.2087 1167.6717 0.113702 -454.006911 -453.999027 -453.998083 -454.039706 28.865 -1552.791728 -1561.175876 -1569.472800 -1449.985674 30415 gdb_30416 CN=C1NC(=O)OC=N1 4.05061 1.196930 0.929210 2.0970 70.19 -0.2582 -0.0536 0.2046 1183.0301 0.102207 -470.070322 -470.062550 -470.061606 -470.103197 27.777 -1443.978530 -1451.543779 -1459.247707 -1347.600050 30416 gdb_30417 CN=c1cc[nH]c(=O)o1 2.90121 1.450710 0.972950 3.7144 74.54 -0.2327 -0.0382 0.1946 1148.8419 0.113200 -454.010380 -454.002146 -454.001202 -454.044792 29.290 -1554.968557 -1563.133077 -1571.430001 -1453.177185 30417 gdb_30418 CN=C1OC(=O)NC=N1 2.99924 1.452750 0.984620 3.0772 70.69 -0.2573 -0.0522 0.2051 1124.5932 0.101504 -470.066031 -470.057966 -470.057022 -470.100202 28.139 -1441.285889 -1448.667277 -1456.371205 -1345.720661 30418 gdb_30419 CN=C1OC(=O)OC=C1 3.02323 1.416780 0.970460 2.9169 70.52 -0.2587 -0.0493 0.2094 1139.0830 0.100396 -473.875116 -473.867112 -473.866168 -473.908768 28.106 -1482.360118 -1489.780412 -1497.484340 -1386.829403 30419 gdb_30420 CN=C1OC(=O)OC=N1 3.09952 1.445560 0.991820 1.0866 66.13 -0.2810 -0.0656 0.2154 1104.4254 0.088624 -489.932555 -489.924696 -489.923752 -489.966265 27.047 -1369.799436 -1376.421539 -1383.532471 -1280.682491 30420 gdb_30421 Cc1c(oc(=NC)[nH]1)C 3.17604 1.166170 0.867090 3.6539 83.46 -0.1777 0.0403 0.2180 1363.6919 0.157449 -419.245326 -419.235160 -419.234216 -419.280790 35.578 -1838.389899 -1848.896910 -1859.565818 -1710.772767 30421 gdb_30422 Cc1c(oc(=NC)[nH]1)N 3.28422 1.160770 0.871080 2.8571 79.52 -0.1785 0.0399 0.2184 1334.5542 0.146620 -435.291860 -435.281874 -435.280930 -435.327209 35.182 -1718.986232 -1728.717014 -1738.792926 -1597.674310 30422 gdb_30423 Cc1c([nH]c(=NC)o1)N 3.19778 1.176690 0.872740 4.1035 79.71 -0.1742 0.0503 0.2245 1328.9274 0.146944 -435.288518 -435.278736 -435.277792 -435.323565 34.906 -1716.889097 -1726.747891 -1736.823803 -1595.387667 30423 gdb_30424 CN=c1[nH]c(c(o1)N)N 3.32117 1.170090 0.876950 3.3966 75.85 -0.1739 0.0529 0.2268 1299.2463 0.136492 -451.336435 -451.327020 -451.326075 -451.371005 34.264 -1598.353274 -1607.553184 -1617.035472 -1482.929896 30424 gdb_30425 CN=c1[nH]c(c(o1)O)N 3.33330 1.175550 0.879290 3.2413 71.64 -0.1746 0.0494 0.2240 1276.6409 0.123599 -471.208473 -471.199115 -471.198170 -471.242787 33.553 -1530.326906 -1538.674031 -1547.563323 -1421.480450 30425 gdb_30426 Cc1c([nH]c(=NC)o1)O 3.24148 1.172090 0.873300 2.7647 75.55 -0.1839 0.0406 0.2246 1306.7128 0.134257 -455.163723 -455.154190 -455.153246 -455.198184 33.977 -1650.850050 -1659.976541 -1669.459457 -1535.718463 30426 gdb_30427 Cc1c(oc(=NC)o1)C 3.16496 1.188640 0.878250 3.7975 79.06 -0.2014 0.0302 0.2316 1338.7154 0.145367 -439.119324 -439.109604 -439.108659 -439.155084 33.824 -1771.593449 -1781.491776 -1791.567060 -1650.899623 30427 gdb_30428 Cc1c(oc(=NC)o1)N 3.26711 1.183600 0.882470 3.5708 75.23 -0.2030 0.0292 0.2321 1309.3904 0.134494 -455.165083 -455.155553 -455.154609 -455.200493 33.461 -1651.703462 -1660.831835 -1670.314751 -1537.167382 30428 gdb_30429 Cc1c(oc(=NC)o1)O 3.29176 1.191180 0.885410 3.1861 71.43 -0.2000 0.0399 0.2400 1285.0795 0.121764 -475.039554 -475.030139 -475.029195 -475.074584 32.672 -1585.203823 -1593.515807 -1602.405727 -1477.166854 30429 gdb_30430 CN=c1oc(c(o1)N)N 3.33422 1.195230 0.890270 3.7172 71.76 -0.1888 0.0474 0.2362 1271.9210 0.123986 -471.210012 -471.200802 -471.199858 -471.244868 32.960 -1531.292642 -1539.732638 -1548.622559 -1422.786296 30430 gdb_30431 CN=c1oc(c(o1)O)N 3.31265 1.200970 0.890920 2.0922 67.53 -0.1992 0.0449 0.2441 1251.4797 0.110680 -491.083488 -491.074097 -491.073153 -491.119153 32.485 -1464.168632 -1471.606496 -1479.903420 -1362.907505 30431 gdb_30432 Cc1cn(c(=NC)o1)C 2.28663 1.490960 0.918060 3.1783 83.52 -0.1762 0.0355 0.2117 1297.9990 0.157572 -419.235716 -419.225530 -419.224586 -419.272898 34.687 -1832.359538 -1842.853998 -1853.522907 -1705.820466 30432 gdb_30433 CN=c1n(cc(o1)N)C 2.29764 1.516060 0.925550 3.8736 79.76 -0.1641 0.0526 0.2167 1259.3621 0.146543 -435.279092 -435.269012 -435.268068 -435.315407 34.636 -1710.974197 -1720.645993 -1730.721905 -1590.268448 30433 gdb_30434 CN=c1n(cc(o1)O)C 2.30836 1.513990 0.925630 1.8690 74.92 -0.1731 0.0506 0.2237 1236.1163 0.133798 -455.156368 -455.146372 -455.145428 -455.192658 33.765 -1646.234721 -1655.070675 -1664.553591 -1532.250849 30434 gdb_30435 CN=C1NC(C)=NC=N1 3.84875 1.175070 0.910380 3.1110 82.16 -0.2188 -0.0503 0.1685 1272.7216 0.137178 -414.240400 -414.231638 -414.230693 -414.274683 30.910 -1674.766300 -1684.376601 -1693.858889 -1559.418851 30435 gdb_30436 CN=C1NC(O)=CN=C1 3.65162 1.184000 0.899140 2.8825 81.45 -0.1933 -0.0418 0.1515 1246.7175 0.125361 -434.094624 -434.086416 -434.085472 -434.127437 30.691 -1595.561487 -1604.630874 -1613.520794 -1486.029163 30436 gdb_30437 CN=c1ccnc([nH]1)O 3.80582 1.173290 0.901890 1.4155 78.80 -0.2053 -0.0270 0.1783 1242.6713 0.126498 -434.122886 -434.114898 -434.113953 -434.155604 29.846 -1613.296146 -1622.503586 -1631.392878 -1503.704209 30437 gdb_30438 CN=C1NC(O)=NC=N1 4.00927 1.188430 0.921910 2.7830 74.49 -0.2221 -0.0390 0.1831 1207.2040 0.114895 -450.182429 -450.174543 -450.173599 -450.215279 28.750 -1502.055743 -1510.438008 -1518.734932 -1398.924011 30438 gdb_30439 CN=C1OC(C)=CC=C1 2.62195 1.467140 0.951840 3.1238 87.91 -0.2008 -0.0380 0.1628 1232.9692 0.147214 -401.991072 -401.982298 -401.981354 -402.024688 32.224 -1827.790017 -1838.282595 -1848.358507 -1706.006836 30439 gdb_30440 CN=C1OC(C)=CC=N1 3.60228 1.215200 0.918980 3.8404 84.40 -0.2169 -0.0587 0.1581 1267.8735 0.135438 -418.041809 -418.033068 -418.032124 -418.075803 31.256 -1711.023770 -1720.647876 -1730.130792 -1595.855161 30440 gdb_30441 CN=C1OC(C)=CN=C1 3.51892 1.213710 0.912720 1.3997 85.03 -0.2173 -0.0662 0.1511 1272.2895 0.135243 -418.028251 -418.019442 -418.018498 -418.062466 31.389 -1702.516003 -1712.097438 -1721.580354 -1587.486073 30441 gdb_30442 CN=C1OC(C)=NC=C1 2.76605 1.452010 0.963550 1.6357 82.31 -0.2235 -0.0473 0.1762 1204.4320 0.135441 -418.051310 -418.042518 -418.041574 -418.085510 31.273 -1716.985733 -1726.577836 -1736.060752 -1601.946391 30442 gdb_30443 CN=C1OC(C)=NC=N1 3.81551 1.215700 0.932560 1.8743 78.18 -0.2422 -0.0681 0.1741 1236.3382 0.123959 -434.105559 -434.096930 -434.095986 -434.139557 30.178 -1602.423298 -1611.228504 -1620.118424 -1493.634572 30443 gdb_30444 CN=c1cccc(o1)N 2.69435 1.478170 0.960890 4.2068 85.93 -0.1839 -0.0221 0.1618 1196.4412 0.136306 -418.045024 -418.036438 -418.035494 -418.078259 32.230 -1713.041212 -1722.762581 -1732.245497 -1597.396323 30444 gdb_30445 CN=C1OC(N)=CC=N1 3.68397 1.229520 0.927380 5.0684 82.29 -0.2009 -0.0358 0.1651 1227.0561 0.124572 -434.101889 -434.093281 -434.092337 -434.135478 31.390 -1600.120340 -1608.938724 -1617.828644 -1491.074963 30445 gdb_30446 CN=C1OC(N)=CN=C1 2.76409 1.475630 0.968540 4.4765 82.29 -0.1987 -0.0453 0.1534 1172.5362 0.124409 -434.087652 -434.079148 -434.078204 -434.121017 31.252 -1591.186494 -1600.070139 -1608.960059 -1482.000555 30446 gdb_30447 CN=c1ccnc(o1)N 2.86993 1.460230 0.974020 3.1976 79.88 -0.2067 -0.0276 0.1791 1166.7317 0.124975 -434.112524 -434.104034 -434.103090 -434.145952 31.100 -1606.793898 -1615.686328 -1624.576248 -1497.647492 30447 gdb_30448 CN=C1OC(N)=NC=N1 3.93221 1.231450 0.943220 3.6107 75.79 -0.2269 -0.0413 0.1856 1193.3554 0.113382 -450.172678 -450.164135 -450.163191 -450.206364 30.095 -1495.936903 -1503.906895 -1512.203819 -1393.329769 30448 gdb_30449 CN=C1OC(O)=CC=C1 2.72070 1.472130 0.960970 1.9860 80.65 -0.1967 -0.0315 0.1652 1176.3842 0.124037 -437.923466 -437.915189 -437.914245 -437.956521 30.758 -1649.033411 -1658.060128 -1666.950048 -1540.013135 30449 gdb_30450 CN=C1OC(O)=CC=N1 3.70896 1.226170 0.926790 2.4641 76.90 -0.2161 -0.0495 0.1666 1206.0950 0.112628 -453.978756 -453.970653 -453.969708 -454.011950 29.445 -1535.124212 -1543.370936 -1551.667232 -1432.568534 30450 gdb_30451 CN=C1OC(O)=CN=C1 2.78958 1.469780 0.968410 3.1711 76.86 -0.2128 -0.0552 0.1576 1152.8331 0.112031 -453.964778 -453.956537 -453.955593 -453.998060 29.866 -1526.352892 -1534.513019 -1542.809943 -1423.852434 30451 gdb_30452 CN=C1OC(O)=NC=C1 2.90952 1.454270 0.975500 1.8327 74.93 -0.2217 -0.0389 0.1828 1147.9023 0.113161 -453.989417 -453.981375 -453.980431 -454.022867 29.072 -1541.814086 -1550.099087 -1558.396011 -1439.419050 30452 gdb_30453 CN=C1OC(O)=NC=N1 3.99763 1.224990 0.943120 2.5536 70.78 -0.2440 -0.0580 0.1860 1174.4361 0.101819 -470.046089 -470.038300 -470.037356 -470.078996 27.833 -1428.772105 -1436.326685 -1444.030613 -1332.413705 30453 gdb_30454 Cc1coc(=NC)n1C 3.29907 1.266020 0.930910 3.4390 82.00 -0.1775 0.0383 0.2158 1279.8131 0.157615 -419.233496 -419.223314 -419.222370 -419.270805 34.695 -1830.966468 -1841.463439 -1852.132347 -1704.507089 30454 gdb_30455 CN=c1n(c(co1)N)C 3.32757 1.282800 0.939020 4.1650 78.40 -0.1717 0.0511 0.2228 1242.3421 0.146908 -435.277574 -435.267667 -435.266723 -435.313272 34.458 -1710.021638 -1719.801994 -1729.877906 -1588.928717 30455 gdb_30456 CN=c1n(c(co1)O)C 3.33808 1.289850 0.941300 3.7777 74.00 -0.1765 0.0437 0.2202 1217.3902 0.134179 -455.154067 -455.144182 -455.143238 -455.190394 33.691 -1644.790823 -1653.696431 -1663.179347 -1530.830168 30456 gdb_30457 CN=C1NC=C(O)C=N1 5.01375 1.027370 0.857160 3.2577 81.40 -0.1839 -0.0524 0.1315 1299.7121 0.124583 -434.090892 -434.082085 -434.081140 -434.125158 31.293 -1593.219623 -1601.913133 -1610.802425 -1484.599070 30457 gdb_30458 CN=c1cnc(c[nH]1)O 4.91654 1.035330 0.859850 1.0792 82.56 -0.1825 -0.0595 0.1230 1294.0873 0.125243 -434.091767 -434.083489 -434.082545 -434.124705 30.845 -1593.768694 -1602.794155 -1611.684075 -1484.314809 30458 gdb_30459 CN=C1OC=C(C)C=C1 4.66393 1.043570 0.861880 3.0830 88.42 -0.2017 -0.0400 0.1617 1352.5924 0.147300 -401.985182 -401.976373 -401.975429 -402.018861 32.250 -1824.093989 -1834.564605 -1844.640517 -1702.350341 30459 gdb_30460 CN=C1OC=C(C)C=N1 4.80580 1.069450 0.884380 4.6269 83.69 -0.2205 -0.0603 0.1601 1311.2487 0.135234 -418.033320 -418.024549 -418.023605 -418.067343 31.384 -1705.696846 -1715.302127 -1724.785043 -1590.546435 30460 gdb_30461 CN=C1OC=C(C)N=C1 4.89000 1.056130 0.877990 2.3944 84.24 -0.2184 -0.0615 0.1569 1317.2027 0.135341 -418.030912 -418.022194 -418.021250 -418.064739 31.347 -1704.185805 -1713.824343 -1723.307259 -1588.912401 30461 gdb_30462 CN=C1OC=C(N)C=C1 4.75618 1.049120 0.865360 3.8405 85.11 -0.1877 -0.0389 0.1488 1313.7463 0.136413 -418.028974 -418.020362 -418.019418 -418.062264 32.055 -1702.969692 -1712.674746 -1722.157662 -1587.359317 30462 gdb_30463 CN=C1OC=C(N)C=N1 4.90160 1.075930 0.888420 5.3411 80.67 -0.2038 -0.0592 0.1446 1272.3723 0.124286 -434.076346 -434.067772 -434.066827 -434.109944 31.211 -1584.091877 -1592.931597 -1601.820889 -1475.052148 30463 gdb_30464 CN=C1OC=C(N)N=C1 5.00437 1.063750 0.882950 2.9357 81.55 -0.1952 -0.0612 0.1340 1277.0142 0.124457 -434.078621 -434.070078 -434.069134 -434.112048 31.227 -1585.519460 -1594.378632 -1603.268552 -1476.372427 30464 gdb_30465 CN=C1OC=C(O)C=C1 4.78599 1.049750 0.865540 3.1280 80.14 -0.1964 -0.0439 0.1525 1287.0365 0.123808 -437.906195 -437.897822 -437.896878 -437.939297 31.055 -1638.195703 -1647.162179 -1656.052099 -1529.204920 30465 gdb_30466 CN=C1OC=C(O)N=C1 5.03791 1.066380 0.884920 0.9284 76.96 -0.2077 -0.0707 0.1370 1249.6112 0.112143 -453.959215 -453.951015 -453.950071 -453.992346 29.901 -1522.862059 -1531.047914 -1539.344838 -1420.266848 30466 gdb_30467 CN=c1[nH]c(co1)C#C 6.61888 0.897790 0.794700 2.5037 82.09 -0.1934 -0.0220 0.1714 1384.1769 0.110949 -416.792073 -416.783037 -416.782093 -416.826590 31.962 -1554.654803 -1562.316687 -1570.613611 -1453.185342 30467 gdb_30468 CN=c1[nH]cc([nH]1)C#N 6.39638 0.893620 0.787970 4.1528 80.99 -0.1959 -0.0326 0.1633 1377.0226 0.113127 -413.024426 -413.015527 -413.014582 -413.058395 31.222 -1539.583291 -1547.330517 -1555.626814 -1437.409766 30468 gdb_30469 CN=c1[nH]cc(o1)C#C 3.80816 1.085260 0.849040 2.7910 83.45 -0.1918 -0.0188 0.1730 1301.5914 0.111056 -416.793835 -416.784864 -416.783920 -416.828680 31.809 -1555.760473 -1563.463146 -1571.760070 -1454.496836 30469 gdb_30470 CN=c1[nH]cc(o1)C#N 3.90274 1.069550 0.843910 4.2691 77.03 -0.2158 -0.0424 0.1734 1282.8146 0.101060 -432.895697 -432.887216 -432.886272 -432.929972 29.479 -1471.075624 -1478.196596 -1485.900524 -1375.831680 30470 gdb_30471 CN=c1occ(o1)C#C 6.51901 0.923240 0.812770 2.9824 78.19 -0.2170 -0.0329 0.1841 1347.9312 0.098922 -436.661626 -436.653137 -436.652193 -436.695454 30.088 -1485.069074 -1492.185654 -1499.889582 -1389.904825 30471 gdb_30472 CN=c1occ(o1)C#N 6.56972 0.920850 0.811700 4.1031 71.68 -0.2429 -0.0587 0.1841 1321.4691 0.088643 -452.760892 -452.752783 -452.751838 -452.794428 27.982 -1398.755212 -1405.221064 -1412.331369 -1309.785103 30472 gdb_30473 CN=c1[nH]cc(o1)C=O 3.25220 1.151180 0.854720 4.7734 78.41 -0.2113 -0.0559 0.1553 1284.3399 0.111867 -453.974738 -453.966052 -453.965108 -454.010682 30.000 -1532.602881 -1540.483767 -1548.780691 -1431.772853 30473 gdb_30474 CN=c1occ(o1)C=O 5.26775 0.957590 0.814370 4.7374 72.37 -0.2373 -0.0730 0.1643 1334.9512 0.099363 -473.839334 -473.831012 -473.830068 -473.873200 28.637 -1459.906591 -1467.127337 -1474.831265 -1364.510163 30474 gdb_30475 CN=C1OC=C2CCN12 3.86572 1.309770 1.009910 3.4849 78.91 -0.1866 0.0243 0.2109 1169.5763 0.136721 -417.983914 -417.975803 -417.974859 -418.017084 29.645 -1674.694137 -1684.713573 -1694.196489 -1559.008460 30475 gdb_30476 CN=C1NC(=N)C=CO1 3.80867 1.206330 0.921360 3.2441 79.89 -0.2302 -0.0331 0.1971 1229.0846 0.125716 -434.100659 -434.092293 -434.091349 -434.134772 30.136 -1599.348504 -1608.318745 -1617.208665 -1490.631942 30476 gdb_30477 CN=C1NC(=N)N=CO1 4.04303 1.207010 0.934870 2.7203 75.35 -0.2422 -0.0457 0.1964 1198.1508 0.114174 -450.163376 -450.155184 -450.154240 -450.197198 28.997 -1490.099814 -1498.290062 -1506.586986 -1387.578021 30477 gdb_30478 CN=c1[nH]c(=O)cco1 3.83421 1.200750 0.919580 3.2230 73.67 -0.2418 -0.0436 0.1982 1209.1196 0.113445 -454.002177 -453.993991 -453.993047 -454.036113 29.115 -1549.821101 -1558.015741 -1566.312665 -1447.731034 30478 gdb_30479 CN=c1[nH]c(=O)nco1 4.04837 1.204080 0.933400 3.8730 69.07 -0.2608 -0.0569 0.2038 1178.7341 0.101891 -470.062162 -470.054156 -470.053212 -470.095771 27.961 -1438.858057 -1446.276468 -1453.980396 -1342.940169 30479 gdb_30480 CN=c1[nH]ccc(=O)[nH]1 3.74194 1.196280 0.911710 5.1788 77.80 -0.2236 -0.0320 0.1916 1228.9586 0.126282 -434.134332 -434.126130 -434.125186 -434.167319 30.286 -1620.478614 -1629.551767 -1638.441687 -1511.055477 30480 gdb_30481 CN=c1[nH]ccc(=O)o1 2.91947 1.423490 0.962600 4.4220 74.78 -0.2305 -0.0458 0.1847 1161.7223 0.113198 -454.006452 -453.998182 -453.997238 -454.040537 29.410 -1552.503702 -1560.645631 -1568.942555 -1450.507134 30481 gdb_30482 CN=c1[nH]cnc(=O)[nH]1 3.94932 1.198900 0.925090 5.8911 72.87 -0.2465 -0.0446 0.2019 1198.5084 0.114717 -450.192388 -450.184306 -450.183362 -450.225653 28.997 -1508.305105 -1516.564379 -1524.861303 -1405.433790 30482 gdb_30483 CN=c1[nH]cnc(=O)o1 3.09042 1.413120 0.975550 4.8860 69.70 -0.2598 -0.0586 0.2011 1133.2099 0.101705 -470.064604 -470.056550 -470.055606 -470.098402 28.088 -1440.390434 -1447.778725 -1455.482653 -1344.591145 30483 gdb_30484 CN=c1occc(=O)o1 3.84436 1.237430 0.941550 4.9103 69.71 -0.2611 -0.0606 0.2006 1175.0918 0.100106 -473.866504 -473.858344 -473.857399 -473.900748 28.328 -1476.956011 -1484.278413 -1491.981714 -1381.796781 30484 gdb_30485 CN=c1ocnc(=O)o1 4.05794 1.240720 0.955800 5.0170 65.02 -0.2850 -0.0749 0.2101 1145.2205 0.088552 -489.925331 -489.917371 -489.916427 -489.959200 27.152 -1365.266311 -1371.825035 -1378.935967 -1276.249140 30485 gdb_30486 C[NH+]=C1[N-]C=CC(N)=N1 3.75615 1.196490 0.913540 2.0534 82.06 -0.2021 -0.0003 0.2018 1253.8398 0.138683 -414.265938 -414.257347 -414.256403 -414.299400 31.789 -1690.791625 -1700.509229 -1709.992145 -1574.928991 30486 gdb_30487 CN=C1NC=NC(C)=C1 3.88519 1.129570 0.884790 2.2774 87.36 -0.2056 -0.0285 0.1772 1316.1985 0.148757 -398.177923 -398.169285 -398.168341 -398.211165 31.987 -1784.165592 -1794.742883 -1804.818795 -1661.787532 30487 gdb_30488 CN=C1NC=NC(C)=N1 2.94590 1.365160 0.943700 2.0918 82.13 -0.2192 -0.0468 0.1724 1228.1089 0.137184 -414.239702 -414.231063 -414.230119 -414.273448 30.958 -1674.328299 -1684.015783 -1693.498699 -1558.643877 30488 gdb_30489 CN=C1NC=NC(O)=C1 4.03786 1.140530 0.894350 3.8386 79.50 -0.2003 -0.0296 0.1707 1249.2380 0.126141 -434.114658 -434.106681 -434.105736 -434.147150 30.110 -1608.133002 -1617.347344 -1626.236637 -1498.399248 30489 gdb_30490 CN=C1NC=NC(O)=N1 3.10799 1.368210 0.955600 3.6946 74.09 -0.2201 -0.0432 0.1769 1168.0376 0.115120 -450.181533 -450.173666 -450.172722 -450.214461 28.660 -1501.493495 -1509.887683 -1518.184607 -1398.410709 30490 gdb_30491 Cc1ccoc(=NC)c1 3.76866 1.139940 0.884800 3.0897 88.30 -0.2022 -0.0359 0.1663 1320.6738 0.147210 -401.987286 -401.978468 -401.977524 -402.020985 32.275 -1825.414268 -1835.879236 -1845.955148 -1703.683170 30491 gdb_30492 CN=C1OC=CC(C)=N1 3.72853 1.206100 0.921720 4.3360 83.48 -0.2220 -0.0543 0.1676 1263.8064 0.135022 -418.039218 -418.030435 -418.029490 -418.073222 31.505 -1709.397894 -1718.995645 -1728.477933 -1594.235560 30492 gdb_30493 CN=C1OC=CC(N)=C1 3.86133 1.149400 0.891240 4.3159 85.57 -0.1874 -0.0228 0.1646 1279.4095 0.136494 -418.040585 -418.031987 -418.031043 -418.073888 32.224 -1710.255699 -1719.969539 -1729.452455 -1594.653481 30493 gdb_30494 CN=C1OC=CC(N)=N1 3.81757 1.222760 0.931770 5.2586 80.42 -0.2080 -0.0346 0.1734 1219.7977 0.124616 -434.103187 -434.094636 -434.093692 -434.136588 31.418 -1600.934846 -1609.788998 -1618.678918 -1491.771498 30494 gdb_30495 CN=C1OC=CC(O)=C1 3.87524 1.149110 0.891200 4.4743 80.28 -0.1983 -0.0330 0.1653 1256.4972 0.123884 -437.915278 -437.906858 -437.905914 -437.948577 31.031 -1643.895367 -1652.832351 -1661.722271 -1535.028204 30495 gdb_30496 CN=C1OC=CC(O)=N1 3.83657 1.223470 0.933030 3.2628 74.85 -0.2233 -0.0476 0.1757 1196.2677 0.112866 -453.983424 -453.975382 -453.974438 -454.016665 29.275 -1538.053424 -1546.338426 -1554.635350 -1435.527239 30496 gdb_30497 CN=C1OC=NC(C)=C1 4.00035 1.141600 0.898010 1.1273 83.39 -0.2234 -0.0460 0.1774 1288.6063 0.135591 -418.047949 -418.039218 -418.038274 -418.081928 31.214 -1714.876675 -1724.507056 -1733.989972 -1599.698654 30497 gdb_30498 CN=C1OC=NC(C)=N1 3.95715 1.206630 0.935370 2.6469 78.24 -0.2457 -0.0641 0.1816 1232.7491 0.123457 -434.102258 -434.093557 -434.092613 -434.136586 30.435 -1600.351890 -1609.111916 -1618.001836 -1491.770243 30498 gdb_30499 CN=C1OC=NC(N)=C1 4.11724 1.152920 0.906180 2.6600 81.13 -0.1997 -0.0326 0.1672 1245.7510 0.124984 -434.105801 -434.097298 -434.096353 -434.139317 31.153 -1602.575155 -1611.459427 -1620.348720 -1493.483970 30499 gdb_30500 CN=C1OC=NC(N)=N1 4.06450 1.224990 0.946840 3.4512 75.44 -0.2230 -0.0426 0.1805 1187.4527 0.112793 -450.170504 -450.161679 -450.160735 -450.205476 30.500 -1494.572698 -1502.365733 -1510.662657 -1392.772541 30500 gdb_30501 CN=C1OC=NC(O)=C1 4.14649 1.153180 0.907350 2.6708 75.67 -0.2156 -0.0452 0.1704 1222.2441 0.112790 -453.984100 -453.975906 -453.974962 -454.018144 29.446 -1538.477620 -1546.667240 -1554.964164 -1436.455325 30501 gdb_30502 CN=C1OC=NC(O)=N1 4.11606 1.219910 0.946560 4.2889 70.13 -0.2434 -0.0604 0.1830 1167.8384 0.101186 -470.042596 -470.034572 -470.033628 -470.076467 28.334 -1426.580216 -1433.987332 -1441.691260 -1330.826735 30502 gdb_30503 CN=c1[nH]ccn1C=O 2.74434 1.400750 0.932850 4.8911 77.27 -0.1963 -0.0223 0.1740 1202.7957 0.124185 -434.110688 -434.101781 -434.100837 -434.144924 31.086 -1605.641791 -1614.272550 -1623.162470 -1497.002413 30503 gdb_30504 CN=c1n(cco1)C=O 2.79194 1.394890 0.935550 2.9158 73.35 -0.2171 -0.0297 0.1874 1187.6434 0.112187 -453.982958 -453.974517 -453.973573 -454.017682 29.312 -1537.761005 -1545.795630 -1554.092554 -1436.165416 30504 gdb_30505 CN=C1NC=CN=C1O 3.08814 1.505720 1.018590 1.7207 80.70 -0.1877 -0.0333 0.1543 1120.0898 0.125964 -434.101349 -434.093236 -434.092292 -434.134236 30.363 -1599.781485 -1608.910486 -1617.800406 -1490.295597 30505 gdb_30506 Cc1cnc[nH]c1=NC 2.48195 1.604090 0.986280 2.2470 85.81 -0.2068 -0.0293 0.1775 1187.9282 0.149211 -398.176500 -398.167988 -398.167043 -398.209460 31.748 -1783.272646 -1793.929004 -1804.004289 -1660.717629 30506 gdb_30507 CN=c1c(cnc[nH]1)O 2.57095 1.606570 0.994930 1.7966 79.33 -0.1991 -0.0229 0.1762 1139.8739 0.125871 -434.097052 -434.089014 -434.088070 -434.129504 30.355 -1597.085079 -1606.261143 -1615.151063 -1487.326224 30507 gdb_30508 CN=C1OC=CC=C1C 2.41967 1.653510 0.994270 2.3529 87.00 -0.2024 -0.0368 0.1656 1186.9158 0.147429 -401.987624 -401.978884 -401.977939 -402.021168 32.141 -1825.626366 -1836.140280 -1846.215564 -1703.798004 30508 gdb_30509 CN=C1OC=CC=C1N 2.53120 1.654380 1.007570 1.8156 85.15 -0.1822 -0.0228 0.1594 1149.9796 0.136853 -418.041711 -418.033279 -418.032335 -418.074712 31.910 -1710.962274 -1720.780280 -1730.263196 -1595.170549 30509 gdb_30510 CN=C1OC=CC=C1O 2.50929 1.654140 1.003150 3.2920 80.23 -0.1952 -0.0306 0.1646 1138.5626 0.124135 -437.908814 -437.900535 -437.899590 -437.941930 30.730 -1639.839149 -1648.864611 -1657.753904 -1530.857151 30510 gdb_30511 CN=C1OC=CN=C1C 2.50393 1.658670 1.010140 1.7531 82.61 -0.2203 -0.0562 0.1641 1156.0501 0.135417 -418.034095 -418.025424 -418.024480 -418.067823 31.290 -1706.183166 -1715.851197 -1725.334113 -1590.847639 30511 gdb_30512 CN=C1OC=CN=C1N 2.64365 1.655310 1.024570 0.4701 79.77 -0.1987 -0.0346 0.1641 1118.4779 0.124869 -434.098948 -434.090368 -434.089424 -434.132452 31.242 -1598.274836 -1607.110790 -1616.000710 -1489.176121 30512 gdb_30513 CN=C1OC=CN=C1O 2.62681 1.654800 1.021670 2.0450 75.31 -0.2153 -0.0480 0.1674 1106.4301 0.112886 -453.969375 -453.961328 -453.960384 -454.002645 29.268 -1529.237550 -1537.519414 -1545.816338 -1426.729563 30513 gdb_30514 Cc1cncoc1=NC 2.47192 1.649510 1.001540 0.3727 81.65 -0.2249 -0.0474 0.1775 1162.1000 0.135948 -418.046012 -418.037339 -418.036395 -418.079889 31.045 -1713.661191 -1723.327967 -1732.810883 -1598.419163 30514 gdb_30515 CN=c1c(cnco1)N 2.58865 1.651680 1.015520 1.1057 80.14 -0.1996 -0.0334 0.1663 1124.6215 0.125229 -434.098855 -434.090482 -434.089538 -434.132158 30.869 -1598.216477 -1607.182326 -1616.072246 -1488.991633 30515 gdb_30516 CN=C1OC=NC=C1O 2.56793 1.649980 1.010840 1.1432 75.19 -0.2162 -0.0418 0.1744 1113.4904 0.112560 -453.966334 -453.958109 -453.957164 -453.999984 29.619 -1527.329296 -1535.499463 -1543.795759 -1425.059761 30516 gdb_30517 CN=c1c(=O)[nH]cc[nH]1 2.63782 1.584430 0.996070 5.7777 78.91 -0.1974 -0.0214 0.1760 1141.2602 0.125732 -434.111663 -434.103455 -434.102511 -434.144436 30.778 -1606.253613 -1615.323000 -1624.212920 -1496.696189 30517 gdb_30518 CN=C1NC=COC1=N 3.10416 1.497060 1.016270 3.0101 79.44 -0.1972 -0.0324 0.1648 1123.4505 0.124942 -434.078105 -434.069729 -434.068785 -434.111952 30.812 -1585.195666 -1594.159632 -1603.049552 -1476.312186 30518 gdb_30519 CN=c1c(=O)occ[nH]1 3.15446 1.511410 1.028290 3.8715 74.81 -0.2082 -0.0478 0.1604 1098.3068 0.112731 -453.979684 -453.971457 -453.970512 -454.013161 29.865 -1535.706541 -1543.875453 -1552.171749 -1433.328447 30519 gdb_30520 CN=C1OC=CNC1=N 2.63008 1.624850 1.010660 4.8293 79.05 -0.2062 -0.0259 0.1803 1132.4119 0.124503 -434.074133 -434.065548 -434.064604 -434.108421 30.969 -1582.703200 -1591.536016 -1600.425936 -1474.096452 30520 gdb_30521 CN=c1c(=O)[nH]cco1 2.64450 1.624880 1.012790 4.8747 73.77 -0.2193 -0.0388 0.1805 1113.7772 0.112705 -453.980408 -453.972103 -453.971159 -454.014460 29.678 -1536.160857 -1544.280824 -1552.577748 -1434.143582 30521 gdb_30522 CN=C1OC=COC1=N 2.71724 1.613600 1.018830 3.8027 73.93 -0.2319 -0.0433 0.1886 1110.8178 0.111943 -453.944996 -453.936652 -453.935708 -453.979533 29.467 -1513.939509 -1522.035002 -1530.331926 -1412.226575 30522 gdb_30523 CN=c1c(=O)occo1 2.73385 1.608660 1.019420 4.5690 69.13 -0.2419 -0.0577 0.1841 1095.2718 0.099831 -473.845814 -473.837622 -473.836677 -473.880519 28.507 -1463.972849 -1471.275172 -1478.978472 -1369.102901 30523 gdb_30524 Cc1c(ocn1)N=CN 3.39047 1.103360 0.837060 4.4417 83.82 -0.1926 -0.0142 0.1784 1325.6529 0.124851 -434.116831 -434.108186 -434.107242 -434.150384 31.262 -1609.496579 -1618.291745 -1627.181665 -1500.428612 30524 gdb_30525 c1nc(c(o1)N=CN)N 3.52389 1.095590 0.837000 3.8832 82.26 -0.1710 -0.0094 0.1616 1300.8574 0.114268 -450.164022 -450.155709 -450.154765 -450.196980 30.895 -1490.505185 -1498.619504 -1506.916428 -1387.441224 30525 gdb_30526 NC=[NH+]C1=C([O-])C=CN1 3.49719 1.076420 0.825450 6.5706 96.49 -0.1461 -0.0301 0.1159 1328.2792 0.125265 -434.059526 -434.051007 -434.050063 -434.092979 31.713 -1573.537176 -1582.411408 -1591.301328 -1464.406458 30526 gdb_30527 NC=[NH+]C1=C([O-])C=CO1 3.48655 1.090040 0.831400 6.2348 92.35 -0.1532 -0.0363 0.1168 1306.7743 0.112977 -453.934267 -453.925916 -453.924972 -453.967677 30.595 -1507.206965 -1515.298066 -1523.594990 -1404.786828 30527 gdb_30528 c1nc(c(o1)N=CN)O 3.60227 1.087680 0.835820 3.0299 77.61 -0.1815 -0.0136 0.1679 1285.1975 0.101746 -470.040160 -470.032078 -470.031134 -470.072985 29.775 -1425.051604 -1432.422324 -1440.126252 -1328.641748 30528 gdb_30529 NC=[NH+]C1=C([O-])OC=C1 3.69462 1.040330 0.812610 7.7687 90.89 -0.1508 -0.0351 0.1157 1326.4251 0.113161 -453.957598 -453.949355 -453.948411 -453.990653 30.637 -1521.847377 -1530.006249 -1538.303173 -1419.204475 30529 gdb_30530 NC=[NH+]C1=C([O-])OC=N1 3.70580 1.060750 0.825210 7.6939 85.89 -0.1599 -0.0401 0.1198 1293.6955 0.102126 -470.025774 -470.017743 -470.016799 -470.058705 29.360 -1416.024259 -1423.426983 -1431.130911 -1319.680920 30530 gdb_30531 Cc1cc(oc1)N=CN 6.95295 0.800230 0.721080 2.3189 89.32 -0.1799 -0.0049 0.1751 1546.6192 0.136080 -418.053410 -418.044537 -418.043593 -418.087122 32.572 -1718.303502 -1727.844776 -1737.327692 -1602.957935 30531 gdb_30532 Cc1coc(n1)N=CN 6.82857 0.837820 0.749820 4.0949 83.34 -0.1977 -0.0165 0.1812 1480.5554 0.124432 -434.117841 -434.108976 -434.108032 -434.151797 31.561 -1610.130363 -1618.787477 -1627.677397 -1501.315282 30532 gdb_30533 c1c(coc1N=CN)N 7.04086 0.805500 0.723760 2.4593 85.64 -0.1695 -0.0031 0.1664 1502.9024 0.125251 -434.097217 -434.088526 -434.087582 -434.130545 32.478 -1597.188618 -1605.954918 -1614.844838 -1487.979461 30533 gdb_30534 c1c(nc(o1)N=CN)N 6.90040 0.845410 0.753980 3.4315 80.07 -0.1790 -0.0152 0.1638 1436.1696 0.113735 -450.165160 -450.156536 -450.155591 -450.198681 31.381 -1491.219290 -1499.138454 -1507.434750 -1388.508617 30534 gdb_30535 c1c(nc(o1)N=CN)O 6.97915 0.845150 0.753930 4.4816 75.51 -0.1899 -0.0213 0.1686 1407.7823 0.101326 -470.045309 -470.036901 -470.035956 -470.078824 30.151 -1428.282648 -1435.448800 -1443.152101 -1332.305773 30535 gdb_30536 Cc1cnc(o1)N=CN 6.47302 0.842500 0.749030 2.3813 83.89 -0.1920 -0.0114 0.1805 1480.4663 0.124668 -434.121863 -434.112940 -434.111996 -434.156119 31.330 -1612.654204 -1621.274923 -1630.164843 -1504.027376 30536 gdb_30537 Cc1ncc(o1)N=CN 4.61829 0.924320 0.774120 4.5655 84.49 -0.1920 -0.0140 0.1780 1428.2979 0.124718 -434.119975 -434.111298 -434.110354 -434.153629 31.289 -1611.469467 -1620.244553 -1629.134473 -1502.464879 30537 gdb_30538 NC=[NH+]C1=CC=C([O-])O1 4.82389 0.893370 0.756810 6.9444 99.18 -0.1665 -0.0602 0.1063 1422.4272 0.112311 -453.951698 -453.943177 -453.942233 -453.986962 30.644 -1518.145074 -1526.129498 -1534.426422 -1416.888339 30538 gdb_30539 c1c(oc(n1)N)N=CN 4.80112 0.925060 0.776600 4.0669 81.86 -0.1761 -0.0054 0.1707 1392.6545 0.114276 -450.170586 -450.162312 -450.161368 -450.203474 30.898 -1494.624154 -1502.762946 -1511.059870 -1391.516268 30539 gdb_30540 NC=[NH+]C1=CN=C(O)[N-]1 6.59675 0.798660 0.713860 9.4125 92.68 -0.1563 -0.0502 0.1061 1487.6996 0.114413 -450.130112 -450.121797 -450.120852 -450.163475 30.656 -1469.226355 -1477.339419 -1485.635715 -1366.416535 30540 gdb_30541 c1c(oc(n1)N=CN)N 6.56837 0.845920 0.750680 1.3661 81.46 -0.1729 -0.0069 0.1660 1442.3918 0.113872 -450.165919 -450.157274 -450.156330 -450.199645 31.092 -1491.695570 -1499.601555 -1507.898479 -1389.113536 30541 gdb_30542 c1cnc(cn1)N=CN 5.53029 0.973160 0.827570 4.2401 85.49 -0.2170 -0.0413 0.1757 1314.9706 0.114825 -413.049239 -413.041102 -413.040158 -413.083413 28.614 -1555.153672 -1563.379060 -1571.675984 -1453.108786 30542 gdb_30543 c1cnc(nc1)N=CN 5.46687 0.999530 0.846270 2.8860 84.31 -0.2214 -0.0285 0.1928 1296.7664 0.115034 -413.054655 -413.046664 -413.045720 -413.088125 28.519 -1558.552261 -1566.869265 -1575.166189 -1456.065609 30543 gdb_30544 c1cnc(cn1)N=CN 5.53029 0.973160 0.827570 4.2401 85.49 -0.2170 -0.0413 0.1757 1314.9705 0.114825 -413.049239 -413.041102 -413.040158 -413.083413 28.614 -1555.153672 -1563.379060 -1571.675984 -1453.108786 30544 gdb_30545 c1ncnc(n1)N=CN 5.75110 1.000200 0.852020 4.9715 78.78 -0.2449 -0.0468 0.1981 1266.5602 0.103862 -429.111485 -429.103712 -429.102768 -429.145323 27.232 -1445.609426 -1453.174047 -1460.877975 -1349.731071 30545 gdb_30546 NC=[NH+]C1=C[N-]C(=N)O1 5.06991 0.899230 0.766930 7.5528 102.08 -0.1663 -0.0642 0.1021 1411.3222 0.113313 -450.104325 -450.095963 -450.095019 -450.137869 30.349 -1453.044780 -1461.128351 -1469.425275 -1350.348540 30546 gdb_30547 NC=[NH+]C1=COC(=N)[N-]1 4.85655 0.919180 0.772920 12.3179 96.76 -0.1326 -0.0514 0.0812 1388.5941 0.112569 -450.101956 -450.093352 -450.092408 -450.135292 31.855 -1451.558211 -1459.489925 -1467.786849 -1348.731449 30547 gdb_30548 NC=NC1=COC(=N)O1 6.52764 0.843690 0.759030 6.8945 73.76 -0.1966 -0.0172 0.1794 1413.8939 0.101336 -470.025037 -470.017058 -470.016113 -470.057871 29.417 -1415.561785 -1422.997139 -1430.700440 -1319.157577 30548 gdb_30549 NC=[NH+]C1=COC(=O)[N-]1 4.88169 0.914560 0.770260 13.7973 86.09 -0.1544 -0.0560 0.0984 1368.7978 0.100762 -470.015495 -470.006928 -470.005984 -470.049690 30.563 -1409.574094 -1416.640473 -1424.344401 -1314.023926 30549 gdb_30550 c1c(oc(=O)o1)N=CN 6.62920 0.840760 0.757850 8.1052 68.11 -0.2132 -0.0225 0.1906 1391.0347 0.089482 -489.934535 -489.926754 -489.925809 -489.967260 28.195 -1371.041904 -1377.712952 -1384.823257 -1281.306862 30550 gdb_30551 NC=[NH+]C1=COC([O-])=C1 6.55680 0.795700 0.726880 14.1129 98.54 -0.1330 -0.0621 0.0709 1468.7271 0.111447 -453.928728 -453.920178 -453.919233 -453.961920 32.179 -1503.731192 -1511.697419 -1519.993715 -1401.174259 30551 gdb_30552 NC=[NH+]C1=COC([O-])=N1 6.53972 0.820050 0.740320 14.7151 88.23 -0.1542 -0.0718 0.0825 1428.3767 0.100842 -470.004996 -469.996758 -469.995814 -470.038083 30.327 -1402.985877 -1410.258707 -1417.962635 -1306.740429 30552 gdb_30553 NC=[NH+]C1=COC=C1[O-] 3.38607 1.080600 0.825840 4.6826 75.32 -0.1962 -0.0056 0.1905 1309.7686 0.113348 -453.966627 -453.958398 -453.957454 -453.999701 30.854 -1527.513156 -1535.680813 -1543.977737 -1424.882176 30553 gdb_30554 CN=CNc1ccco1 3.99484 0.931410 0.881850 1.9028 79.36 -0.2181 0.0162 0.2343 1383.9870 0.136066 -418.027835 -418.019132 -418.018188 -418.062580 31.158 -1702.254959 -1711.902910 -1721.385826 -1587.557609 30554 gdb_30555 CN=CNc1cnco1 4.14999 0.938990 0.874280 3.2309 75.10 -0.2313 0.0007 0.2321 1358.9850 0.124734 -434.087723 -434.079136 -434.078192 -434.122420 29.948 -1591.231047 -1600.062609 -1608.952529 -1482.880951 30555 gdb_30556 CN=CNc1ncco1 7.04574 0.753310 0.683420 1.1147 80.75 -0.2104 0.0001 0.2104 1600.6215 0.125117 -434.100874 -434.092478 -434.091534 -434.134642 29.948 -1599.483418 -1608.434834 -1617.324754 -1490.550366 30556 gdb_30557 CN=COc1ccc[nH]1 6.29404 0.764580 0.702410 1.8340 81.37 -0.2006 0.0148 0.2154 1594.7669 0.136140 -418.031849 -418.023215 -418.022271 -418.065957 31.389 -1704.773781 -1714.465030 -1723.947946 -1589.676707 30557 gdb_30558 CN=COc1ccco1 6.21893 0.798280 0.730200 2.4496 77.47 -0.2167 0.0072 0.2239 1531.9457 0.123544 -437.900142 -437.891739 -437.890794 -437.934367 29.943 -1634.397391 -1643.345042 -1652.234335 -1526.111301 30558 gdb_30559 CN=COc1cnc[nH]1 4.80622 0.986160 0.822440 4.7013 76.87 -0.2075 -0.0049 0.2026 1352.7772 0.125576 -434.095140 -434.087070 -434.086126 -434.128364 29.333 -1595.885281 -1605.041265 -1613.931185 -1486.610864 30559 gdb_30560 CN=COc1cnco1 6.50094 0.789220 0.729060 2.5716 72.88 -0.2386 -0.0057 0.2329 1512.6032 0.112193 -453.957821 -453.949582 -453.948638 -453.992116 28.638 -1521.987311 -1530.148694 -1538.445618 -1420.122520 30560 gdb_30561 CN=COc1[nH]ccn1 6.82944 0.786640 0.708480 1.8213 77.17 -0.2140 0.0103 0.2243 1553.5923 0.124917 -434.098404 -434.089937 -434.088993 -434.132667 30.059 -1597.933471 -1606.840333 -1615.730253 -1489.311035 30561 gdb_30562 CN=COc1ncco1 7.04933 0.793580 0.716440 1.7729 73.19 -0.2340 -0.0052 0.2288 1524.2801 0.112415 -453.965949 -453.957738 -453.956793 -454.000124 28.610 -1527.087705 -1535.266657 -1543.562953 -1425.147613 30562 gdb_30563 CN=CNc1c[nH]cn1 4.87256 0.918930 0.776830 1.2849 81.58 -0.1877 0.0278 0.2155 1436.8273 0.138045 -414.229668 -414.221238 -414.220294 -414.263038 31.070 -1668.031874 -1677.850507 -1687.333423 -1552.111509 30563 gdb_30564 CN=CNc1ccoc1 4.69972 0.913430 0.768420 2.8901 80.97 -0.1952 0.0176 0.2128 1449.8575 0.136626 -418.030223 -418.021732 -418.020788 -418.063707 31.230 -1703.753451 -1713.534434 -1723.017350 -1588.264812 30564 gdb_30565 CN=CNc1cocn1 4.86758 0.928700 0.783680 1.3941 76.64 -0.2061 0.0045 0.2106 1408.0821 0.125475 -434.097773 -434.089564 -434.088620 -434.131038 29.756 -1597.537513 -1606.606273 -1615.496193 -1488.288823 30565 gdb_30566 CN=COc1cc[nH]c1 6.13276 0.761130 0.698400 4.3875 80.75 -0.2088 0.0257 0.2345 1598.9611 0.136186 -418.029262 -418.020638 -418.019694 -418.063370 31.410 -1703.150415 -1712.847939 -1722.330855 -1588.053342 30566 gdb_30567 CN=COc1c[nH]cn1 6.74507 0.779750 0.701980 4.4493 77.85 -0.2101 0.0182 0.2283 1560.8597 0.124954 -434.095227 -434.086753 -434.085808 -434.130463 29.996 -1595.939875 -1604.842345 -1613.731637 -1487.928005 30567 gdb_30568 CN=COc1ccoc1 6.33672 0.760780 0.694390 1.9946 76.43 -0.2257 0.0048 0.2305 1581.4352 0.123710 -437.894947 -437.886621 -437.885677 -437.928839 29.885 -1631.137482 -1640.133451 -1649.023371 -1522.642431 30568 gdb_30569 CN=COc1cocn1 6.93271 0.774580 0.699750 2.0708 73.47 -0.2297 -0.0099 0.2198 1544.0868 0.112353 -453.961194 -453.952920 -453.951976 -453.996718 28.664 -1524.103899 -1532.243319 -1540.540243 -1423.010317 30569 gdb_30570 CCC#Cc1ccc[nH]1 6.40590 0.663120 0.605420 1.7207 96.27 -0.1903 0.0096 0.1999 1839.9516 0.148797 -364.836374 -364.827415 -364.826470 -364.871620 32.523 -1867.391483 -1877.768599 -1887.843884 -1746.887165 30570 gdb_30571 CCC#Cc1ccco1 6.56331 0.669280 0.611950 0.7373 92.45 -0.2049 -0.0107 0.1942 1808.6260 0.136100 -384.702487 -384.693779 -384.692835 -384.737599 31.146 -1795.647124 -1805.293192 -1814.776108 -1681.796284 30571 gdb_30572 CCC#Cc1cnc[nH]1 6.62910 0.660740 0.605350 3.7260 90.91 -0.2075 -0.0021 0.2054 1814.6499 0.137490 -380.894799 -380.886050 -380.885106 -380.930000 31.124 -1755.449525 -1765.069238 -1774.552154 -1641.294343 30572 gdb_30573 CCC#Cc1cnco1 6.80850 0.666350 0.611540 2.4608 87.26 -0.2232 -0.0240 0.1992 1784.4230 0.124834 -400.762398 -400.753877 -400.752933 -400.797460 29.835 -1684.637644 -1693.511877 -1702.401797 -1577.132802 30573 gdb_30574 CCC#Cc1[nH]ccn1 6.57457 0.676070 0.617710 3.5152 91.33 -0.2082 -0.0050 0.2033 1793.1812 0.137353 -380.893101 -380.884379 -380.883435 -380.928118 31.171 -1754.384015 -1764.020670 -1773.503586 -1640.113371 30574 gdb_30575 CCC#Cc1ncco1 6.73286 0.682500 0.624470 1.4217 87.37 -0.2262 -0.0272 0.1990 1762.0146 0.124674 -400.760173 -400.751667 -400.750723 -400.795072 29.897 -1683.241437 -1692.125082 -1701.015002 -1575.634311 30575 gdb_30576 c1cc([nH]c1)C#CCO 6.69717 0.639160 0.607490 2.0677 90.29 -0.1980 -0.0039 0.1941 1789.4825 0.125107 -400.751525 -400.742798 -400.741854 -400.786272 31.225 -1677.814739 -1686.559704 -1695.449624 -1570.112232 30576 gdb_30577 c1cc(oc1)C#CCO 6.87153 0.644790 0.614500 1.3715 86.08 -0.2132 -0.0223 0.1909 1758.1931 0.112354 -420.616942 -420.608438 -420.607494 -420.651666 29.880 -1605.633634 -1613.629981 -1621.926905 -1504.654258 30577 gdb_30578 c1c([nH]cn1)C#CCO 6.99859 0.635920 0.606680 3.9188 84.50 -0.2157 -0.0151 0.2006 1765.1104 0.113768 -416.809503 -416.800968 -416.800024 -416.844286 29.842 -1565.592284 -1573.568551 -1581.865475 -1464.289741 30578 gdb_30579 c1c(ocn1)C#CCO 7.17517 0.641460 0.613920 2.8774 80.50 -0.2324 -0.0352 0.1972 1733.9903 0.101069 -436.676376 -436.668047 -436.667103 -436.711073 28.578 -1494.324832 -1501.541813 -1509.245741 -1399.705888 30579 gdb_30580 c1cnc([nH]1)C#CCO 6.86743 0.654730 0.617780 3.3906 84.68 -0.2150 -0.0169 0.1982 1741.1155 0.113607 -416.807332 -416.798792 -416.797848 -416.842280 29.892 -1564.229962 -1572.203092 -1580.500016 -1463.030958 30580 gdb_30581 c1coc(n1)C#CCO 7.04521 0.658330 0.626950 1.8611 80.48 -0.2344 -0.0386 0.1958 1710.5639 0.100867 -436.673385 -436.665028 -436.664084 -436.708399 28.656 -1492.447953 -1499.647364 -1507.351292 -1398.027929 30581 gdb_30582 CCC#Cc1cc[nH]c1 6.35759 0.653020 0.596560 2.0812 93.31 -0.1945 0.0245 0.2190 1858.8725 0.148754 -364.834106 -364.825130 -364.824186 -364.869345 32.662 -1865.968293 -1876.334741 -1886.410653 -1745.459582 30582 gdb_30583 CCC#Cc1c[nH]cn1 6.55656 0.663430 0.606990 3.4902 89.06 -0.2054 0.0138 0.2191 1814.7629 0.137285 -380.891836 -380.883084 -380.882139 -380.927043 31.279 -1753.590216 -1763.208046 -1772.690335 -1639.438799 30583 gdb_30584 CCC#Cc1ccoc1 6.49477 0.650200 0.595380 0.7789 88.20 -0.2130 0.0009 0.2139 1840.1247 0.136198 -384.700307 -384.691594 -384.690650 -384.735336 31.231 -1794.279154 -1803.922085 -1813.405001 -1680.376231 30584 gdb_30585 CCC#Cc1cocn1 6.70248 0.660010 0.605340 1.5911 84.07 -0.2248 -0.0114 0.2134 1797.3003 0.124733 -400.759608 -400.751081 -400.750137 -400.794622 29.960 -1682.886894 -1691.757361 -1700.647281 -1575.351932 30585 gdb_30586 c1c[nH]cc1C#CCO 6.74870 0.625960 0.596650 2.2408 86.94 -0.2025 0.0110 0.2135 1813.2734 0.125060 -400.749243 -400.740468 -400.739524 -400.784276 31.365 -1676.382763 -1685.097608 -1693.987528 -1568.859724 30586 gdb_30587 c1c(nc[nH]1)C#CCO 6.95669 0.638420 0.606360 3.2170 82.41 -0.2134 0.0017 0.2151 1767.7699 0.113580 -416.806524 -416.797966 -416.797022 -416.841471 29.994 -1563.722935 -1571.684769 -1579.981693 -1462.523304 30587 gdb_30588 c1cocc1C#CCO 6.90652 0.623410 0.595740 1.5570 81.47 -0.2212 -0.0099 0.2113 1793.3990 0.112446 -420.614777 -420.606228 -420.605284 -420.649951 29.969 -1604.275077 -1612.243186 -1620.540110 -1503.578080 30588 gdb_30589 c1c(nco1)C#CCO 7.16989 0.646540 0.595270 0.9023 76.77 -0.2278 -0.0144 0.2134 1748.5314 0.100963 -436.673461 -436.665067 -436.664122 -436.709164 28.714 -1492.495644 -1499.671836 -1507.375137 -1398.507973 30589 gdb_30590 CCC(=O)c1ccc[nH]1 4.51494 0.989950 0.820080 1.8135 83.50 -0.2225 -0.0347 0.1878 1389.9911 0.148605 -402.022885 -402.014227 -402.013283 -402.057195 31.648 -1847.752961 -1858.318330 -1868.394242 -1726.405271 30590 gdb_30591 CCC(=O)c1ccco1 4.37513 1.025860 0.839520 2.9896 79.13 -0.2397 -0.0485 0.1912 1349.3331 0.135545 -421.884208 -421.875665 -421.874721 -421.918387 30.668 -1773.002834 -1782.751814 -1792.234730 -1658.310504 30591 gdb_30592 CCC(=O)c1cnc[nH]1 4.61735 0.986690 0.821140 0.4301 77.87 -0.2439 -0.0467 0.1972 1367.0222 0.137234 -418.079423 -418.070929 -418.069984 -418.113696 30.346 -1734.626894 -1744.405994 -1753.888283 -1619.633359 30592 gdb_30593 CCC(=O)c1cnco1 4.51461 1.017290 0.838720 2.7886 73.80 -0.2595 -0.0615 0.1980 1329.0126 0.124168 -437.941785 -437.933402 -437.932458 -437.975882 29.433 -1660.528749 -1669.488950 -1678.378870 -1552.162337 30593 gdb_30594 CCC(=O)c1[nH]ccn1 4.55604 1.019890 0.841880 2.0778 78.88 -0.2390 -0.0482 0.1908 1346.2691 0.137015 -418.080529 -418.072040 -418.071096 -418.114733 30.469 -1735.320919 -1745.103157 -1754.586073 -1620.284086 30594 gdb_30595 CCC(=O)c1ncco1 4.60118 1.029350 0.849880 2.4534 74.28 -0.2591 -0.0643 0.1948 1323.2524 0.124013 -437.939781 -437.931389 -437.930444 -437.973973 29.520 -1659.271220 -1668.225774 -1677.115066 -1550.964422 30595 gdb_30596 CNC(=N)c1cnco1 4.43453 1.066090 0.864510 2.5743 75.06 -0.2261 -0.0346 0.1915 1288.2631 0.125657 -434.101981 -434.093375 -434.092431 -434.136432 30.168 -1600.178070 -1608.997709 -1617.887629 -1491.673607 30596 gdb_30597 CNC(=N)c1ncco1 4.50604 1.082060 0.877470 2.5573 75.18 -0.2231 -0.0354 0.1877 1279.3044 0.125703 -434.105913 -434.097309 -434.096365 -434.140233 30.133 -1602.645436 -1611.466330 -1620.356250 -1494.058768 30597 gdb_30598 CNC(=O)c1ccc[nH]1 4.38696 1.035280 0.854020 4.4891 80.04 -0.2172 -0.0118 0.2054 1328.6968 0.137871 -418.077500 -418.068875 -418.067931 -418.111450 31.229 -1733.420194 -1743.117091 -1752.600007 -1618.223974 30598 gdb_30599 CNC(=O)c1ccco1 4.36265 1.071690 0.865050 3.3588 76.11 -0.2343 -0.0264 0.2079 1295.0187 0.125198 -437.949539 -437.941104 -437.940160 -437.983412 30.010 -1665.394453 -1674.322024 -1683.211944 -1556.887480 30599 gdb_30600 CNC(=O)c1cnc[nH]1 4.53073 1.026660 0.853680 5.5655 74.83 -0.2366 -0.0226 0.2140 1307.8288 0.126474 -434.134261 -434.125797 -434.124852 -434.168237 29.932 -1620.434061 -1629.342806 -1638.232099 -1511.631530 30600 gdb_30601 CNC(=O)c1cnco1 4.50643 1.062280 0.864340 3.9450 71.16 -0.2568 -0.0397 0.2171 1274.6051 0.113832 -454.007439 -453.999161 -453.998216 -454.041304 28.765 -1553.123053 -1561.259962 -1569.556259 -1450.988433 30601 gdb_30602 CNC(=O)c1[nH]ccn1 4.50954 1.071130 0.870300 1.0758 75.76 -0.2329 -0.0204 0.2126 1287.3504 0.126880 -434.148908 -434.140606 -434.139661 -434.182495 29.614 -1629.625185 -1638.635587 -1647.524879 -1520.578554 30602 gdb_30603 CNC(=O)c1ncco1 4.55408 1.081460 0.878780 2.7836 71.34 -0.2517 -0.0411 0.2106 1264.6379 0.113830 -454.007324 -453.999091 -453.998147 -454.041118 28.681 -1553.050890 -1561.216037 -1569.512961 -1450.871717 30603 gdb_30604 COC(=O)c1ccc[nH]1 4.46610 1.078610 0.873560 3.3049 76.64 -0.2223 -0.0212 0.2012 1280.9115 0.125618 -437.961591 -437.953316 -437.952372 -437.995032 29.778 -1672.957192 -1681.985164 -1690.875084 -1564.179134 30604 gdb_30605 COC(=O)c1ccco1 4.56426 1.089310 0.884320 1.7926 72.35 -0.2399 -0.0376 0.2023 1256.9522 0.112845 -457.823193 -457.815113 -457.814169 -457.856603 28.516 -1598.382140 -1606.643923 -1614.940847 -1496.322193 30605 gdb_30606 COC(=O)c1cnc[nH]1 4.61182 1.070390 0.873530 4.4446 71.27 -0.2430 -0.0332 0.2098 1259.4713 0.114262 -454.017893 -454.009803 -454.008859 -454.051284 28.443 -1559.683032 -1567.937913 -1576.234837 -1457.250973 30606 gdb_30607 COC(=O)c1cnco1 4.70906 1.081220 0.884220 2.3362 67.15 -0.2635 -0.0509 0.2127 1235.8121 0.101495 -473.881035 -473.873110 -473.872166 -473.914431 27.272 -1486.074344 -1493.544211 -1501.248139 -1390.382986 30607 gdb_30608 COC(=O)c1[nH]ccn1 4.76946 1.078770 0.884680 1.7791 72.12 -0.2384 -0.0351 0.2033 1255.4018 0.114189 -454.017042 -454.008991 -454.008047 -454.050381 28.382 -1559.149022 -1567.428376 -1575.725300 -1456.684332 30608 gdb_30609 COC(=O)c1ncco1 4.80496 1.093220 0.895620 1.1735 67.57 -0.2608 -0.0537 0.2071 1230.4071 0.101222 -473.876736 -473.868777 -473.867833 -473.910256 27.390 -1483.376683 -1490.825215 -1498.529143 -1387.763136 30609 gdb_30610 c1cc([nH]c1)C(=O)CO 4.56812 0.992240 0.819350 2.9151 76.22 -0.2241 -0.0363 0.1878 1329.9797 0.124964 -437.935817 -437.927397 -437.926452 -437.969618 30.402 -1656.783775 -1665.720758 -1674.610050 -1548.231620 30610 gdb_30611 c1cc(oc1)C(=O)CO 4.41636 1.031840 0.840780 4.2296 71.95 -0.2416 -0.0504 0.1912 1287.9981 0.111993 -457.797246 -457.788996 -457.788052 -457.830846 29.388 -1582.100164 -1590.255271 -1598.552195 -1480.159444 30611 gdb_30612 c1c([nH]cn1)C(=O)CO 4.67415 0.989060 0.820510 0.9591 70.74 -0.2452 -0.0485 0.1968 1306.8015 0.113565 -453.992233 -453.983969 -453.983025 -454.026040 29.103 -1543.581151 -1551.726846 -1560.023770 -1441.410136 30612 gdb_30613 c1c(ocn1)C(=O)CO 4.55966 1.023070 0.839940 4.1126 66.81 -0.2611 -0.0635 0.1976 1267.4912 0.100574 -473.854628 -473.846531 -473.845587 -473.888191 28.163 -1469.503714 -1476.865649 -1484.569577 -1373.917150 30613 gdb_30614 c1cnc([nH]1)C(=O)CO 4.59763 1.025180 0.842630 2.3677 71.71 -0.2407 -0.0500 0.1908 1284.7938 0.113481 -453.994223 -453.986017 -453.985073 -454.027736 29.199 -1544.829894 -1553.011984 -1561.308908 -1442.474391 30614 gdb_30615 c1coc(n1)C(=O)CO 4.64608 1.035140 0.850980 3.6398 67.26 -0.2608 -0.0666 0.1942 1261.6194 0.100459 -473.853117 -473.845004 -473.844060 -473.886713 28.250 -1468.555548 -1475.907443 -1483.611371 -1372.989692 30615 gdb_30616 CCC(=O)c1cc[nH]c1 4.42904 0.971840 0.804830 5.0096 81.03 -0.2237 -0.0201 0.2036 1407.3956 0.148367 -402.015621 -402.006855 -402.005911 -402.049954 32.026 -1843.194736 -1853.692334 -1863.768246 -1721.861478 30616 gdb_30617 CCC(=O)c1c[nH]cn1 4.49189 1.001660 0.827260 4.5593 76.88 -0.2353 -0.0275 0.2078 1361.2180 0.136858 -418.076432 -418.067883 -418.066939 -418.110588 30.697 -1732.750014 -1742.494602 -1751.977518 -1617.683061 30617 gdb_30618 CCC(=O)c1ccoc1 4.48625 0.967890 0.803980 2.3450 75.96 -0.2424 -0.0393 0.2031 1390.3017 0.135675 -421.880335 -421.871772 -421.870828 -421.914628 30.715 -1770.572492 -1780.308921 -1789.791837 -1655.951698 30618 gdb_30619 CCC(=O)c1cocn1 4.56362 0.994620 0.824830 2.2137 71.91 -0.2510 -0.0471 0.2038 1345.9519 0.124127 -437.941527 -437.933152 -437.932207 -437.975598 29.524 -1660.366851 -1669.332072 -1678.221365 -1551.984124 30619 gdb_30620 CNC(=N)c1cocn1 4.43313 1.048250 0.852270 2.5955 73.57 -0.2150 -0.0213 0.1937 1300.6790 0.125571 -434.103482 -434.094782 -434.093837 -434.139053 30.212 -1601.119961 -1609.880615 -1618.769907 -1493.318308 30620 gdb_30621 CNC(=O)c1cc[nH]c1 4.45885 1.003410 0.830020 5.2017 78.11 -0.2182 0.0047 0.2230 1354.6523 0.137619 -418.078206 -418.069392 -418.068448 -418.112801 31.562 -1733.863215 -1743.441513 -1752.924429 -1619.071739 30621 gdb_30622 CNC(=O)c1c[nH]cn1 4.43864 1.053740 0.856180 4.1484 74.41 -0.2346 0.0005 0.2351 1300.4969 0.126758 -434.144927 -434.136585 -434.135641 -434.178574 29.803 -1627.127072 -1636.112373 -1645.002293 -1518.118091 30622 gdb_30623 CNC(=O)c1ccoc1 4.51610 0.998820 0.829500 3.0238 73.19 -0.2366 -0.0160 0.2206 1337.5246 0.125042 -437.943547 -437.934982 -437.934038 -437.977963 30.175 -1661.634419 -1670.480414 -1679.370334 -1553.468183 30623 gdb_30624 CNC(=O)c1cocn1 4.51389 1.045970 0.853770 2.6102 69.71 -0.2485 -0.0233 0.2252 1285.1388 0.114054 -454.010288 -454.002117 -454.001172 -454.043923 28.618 -1554.910826 -1563.114879 -1571.411175 -1452.631879 30624 gdb_30625 COC(=O)c1cc[nH]c1 4.56369 1.038720 0.850650 4.0163 74.32 -0.2219 -0.0057 0.2162 1306.7719 0.125616 -437.959231 -437.950930 -437.949986 -437.992736 29.887 -1671.476271 -1680.487927 -1689.377847 -1562.738373 30625 gdb_30626 COC(=O)c1c[nH]cn1 4.70610 1.059640 0.869620 3.5474 70.22 -0.2402 -0.0143 0.2259 1269.4931 0.114113 -454.014868 -454.006784 -454.005839 -454.048282 28.543 -1557.784817 -1566.043463 -1574.339760 -1455.367191 30626 gdb_30627 COC(=O)c1ccoc1 4.62029 1.035180 0.850220 1.4754 69.36 -0.2409 -0.0263 0.2146 1289.3419 0.112924 -457.823417 -457.815314 -457.814369 -457.856907 28.588 -1598.522702 -1606.770052 -1615.066349 -1496.512956 30627 gdb_30628 COC(=O)c1cocn1 4.77636 1.053590 0.867900 0.9579 65.37 -0.2629 -0.0358 0.2271 1253.1973 0.101424 -473.880292 -473.872375 -473.871431 -473.913708 27.353 -1485.608105 -1493.082992 -1500.786920 -1389.929297 30628 gdb_30629 c1c[nH]cc1C(=O)CO 4.47997 0.974010 0.804090 6.2330 73.83 -0.2254 -0.0218 0.2035 1347.1263 0.124765 -437.928476 -437.919965 -437.919020 -437.962378 30.762 -1652.177231 -1661.057111 -1669.946404 -1543.688455 30629 gdb_30630 c1c(nc[nH]1)C(=O)CO 4.52792 1.007550 0.828360 5.1796 69.78 -0.2363 -0.0289 0.2074 1298.8724 0.113405 -453.990397 -453.982167 -453.981223 -454.023903 29.389 -1542.429045 -1550.596074 -1558.892998 -1440.069149 30630 gdb_30631 c1cocc1C(=O)CO 4.54025 0.970170 0.803380 3.6699 68.90 -0.2440 -0.0414 0.2026 1329.7407 0.112046 -457.793056 -457.784740 -457.783796 -457.826960 29.454 -1579.470901 -1587.584592 -1595.881516 -1477.720944 30631 gdb_30632 c1c(nco1)C(=O)CO 4.60085 1.000860 0.826230 3.3674 65.04 -0.2522 -0.0488 0.2034 1283.0456 0.100637 -473.855186 -473.847132 -473.846188 -473.888639 28.216 -1469.853864 -1477.242782 -1484.946710 -1374.198274 30632 gdb_30633 CCC(=O)n1cccc1 4.43705 1.044510 0.854350 2.3619 80.91 -0.2222 -0.0296 0.1926 1342.0723 0.148344 -402.019146 -402.010660 -402.009716 -402.052801 31.399 -1845.406705 -1856.080006 -1866.155918 -1723.647996 30633 gdb_30634 CCC(=O)n1ccnc1 4.51425 1.044230 0.856990 2.1346 75.64 -0.2425 -0.0446 0.1979 1318.3111 0.136905 -418.075604 -418.067248 -418.066303 -418.109317 30.150 -1732.230437 -1742.096133 -1751.578422 -1616.885498 30634 gdb_30635 CNC(=O)n1cccc1 4.47186 1.080510 0.882650 3.2548 77.90 -0.2177 -0.0049 0.2128 1290.2073 0.137423 -418.078303 -418.069699 -418.068755 -418.112555 30.938 -1733.924084 -1743.634158 -1753.117074 -1618.917372 30635 gdb_30636 CNC(=O)n1ccnc1 4.55621 1.079000 0.884790 3.3849 72.76 -0.2368 -0.0187 0.2181 1267.4191 0.126055 -434.135264 -434.126810 -434.125866 -434.169527 29.666 -1621.063452 -1629.978473 -1638.868393 -1512.441017 30636 gdb_30637 COC(=O)n1cccc1 4.56771 1.120870 0.905150 1.9079 74.04 -0.2206 -0.0135 0.2070 1243.7988 0.125331 -437.957047 -437.948896 -437.947952 -437.990381 29.348 -1670.105791 -1679.211574 -1688.101494 -1561.260590 30637 gdb_30638 COC(=O)n1ccnc1 4.64552 1.121560 0.908630 2.7729 68.93 -0.2412 -0.0284 0.2128 1219.9600 0.113935 -454.013383 -454.005379 -454.004435 -454.046724 28.087 -1556.852967 -1565.161813 -1573.458737 -1454.389532 30638 gdb_30639 c1ccn(c1)C(=O)CO 4.48732 1.049590 0.855180 3.6909 73.76 -0.2250 -0.0316 0.1934 1282.1973 0.124630 -437.931059 -437.922792 -437.921847 -437.964403 30.200 -1653.798087 -1662.831079 -1671.720372 -1544.959161 30639 gdb_30640 c1cn(cn1)C(=O)CO 4.56670 1.049550 0.858000 2.7264 68.61 -0.2452 -0.0469 0.1983 1258.2330 0.113156 -453.987279 -453.979132 -453.978188 -454.020694 28.954 -1540.472472 -1548.691584 -1556.988508 -1438.055473 30640 gdb_30641 CC(CO)C1=CC=CN1 3.66581 0.957500 0.843630 1.9225 82.01 -0.1963 0.0466 0.2429 1406.3198 0.171570 -403.183641 -403.174253 -403.173309 -403.218608 34.771 -1948.286178 -1960.170571 -1971.432475 -1813.979799 30641 gdb_30642 CC(CO)C1=CC=CO1 3.80798 0.930270 0.913830 1.1735 78.26 -0.2148 0.0214 0.2362 1360.5982 0.159069 -423.054173 -423.045040 -423.044096 -423.088636 33.380 -1879.314781 -1890.470636 -1901.139544 -1751.429702 30642 gdb_30643 CC(CO)C1=CN=CN1 2.68428 1.321880 0.924910 4.7424 77.49 -0.2088 0.0412 0.2501 1255.0825 0.161020 -419.247563 -419.238770 -419.237826 -419.281220 32.849 -1839.793637 -1851.162218 -1861.831126 -1711.042595 30643 gdb_30644 CC(CO)C1=CN=CO1 3.90778 0.929940 0.908590 2.2210 73.84 -0.2377 0.0050 0.2427 1338.5108 0.147786 -439.114747 -439.105778 -439.104833 -439.149186 32.067 -1768.721340 -1779.090926 -1789.166211 -1647.198575 30644 gdb_30645 CC(CO)C1=NC=CN1 3.76048 1.002150 0.844000 2.6182 77.64 -0.2162 0.0343 0.2505 1365.3537 0.160657 -419.246272 -419.237291 -419.236347 -419.280887 33.216 -1838.983523 -1850.234132 -1860.903040 -1710.833635 30645 gdb_30646 CC(CO)C1=NC=CO1 3.96556 0.989910 0.858540 2.0174 73.52 -0.2398 0.0047 0.2445 1342.5154 0.147726 -439.116309 -439.107338 -439.106394 -439.151363 32.173 -1769.701509 -1780.069841 -1790.145753 -1648.564662 30646 gdb_30647 CCC(C)C1=CC=CN1 3.54124 0.968510 0.832610 1.8515 89.36 -0.1931 0.0498 0.2429 1470.5656 0.195087 -367.260979 -367.251420 -367.250476 -367.296036 36.007 -2133.149702 -2146.704524 -2159.152420 -1985.784861 30647 gdb_30648 CCC(C)C1=CC=CO1 3.66689 0.930450 0.910850 0.4187 85.62 -0.2115 0.0249 0.2364 1424.6431 0.182481 -387.132109 -387.122756 -387.121812 -387.166893 34.639 -2064.553556 -2077.349092 -2089.203992 -1923.754969 30648 gdb_30649 CCC(C)C1=CN=CN1 3.64241 0.973460 0.827610 3.8084 84.74 -0.2135 0.0354 0.2489 1445.8364 0.183994 -383.320426 -383.311136 -383.310192 -383.355064 34.519 -2021.849058 -2034.683500 -2046.538400 -1880.598665 30649 gdb_30650 CCC(C)C1=CN=CO1 3.75555 0.930700 0.906080 2.1673 81.15 -0.2342 0.0084 0.2427 1402.2035 0.171334 -403.192818 -403.183677 -403.182733 -403.227429 33.275 -1954.044828 -1966.084216 -1977.346120 -1819.515056 30650 gdb_30651 CCC(C)C1=NC=CN1 3.65786 0.937370 0.901630 3.3273 85.01 -0.2132 0.0384 0.2516 1423.8580 0.183614 -383.323309 -383.313859 -383.312915 -383.359097 34.739 -2023.658167 -2036.392207 -2048.247107 -1883.129409 30651 gdb_30652 CCC(C)C1=NC=CO1 3.61303 1.030910 0.863850 1.3081 81.05 -0.2350 0.0095 0.2445 1390.1749 0.171146 -403.194962 -403.185784 -403.184840 -403.229883 33.401 -1955.390208 -1967.406377 -1978.668281 -1821.054963 30652 gdb_30653 CCC(O)C1=CC=CN1 4.01389 0.976490 0.812090 0.7952 82.35 -0.2004 0.0382 0.2386 1432.3644 0.171895 -403.190149 -403.181015 -403.180071 -403.224400 34.435 -1952.370007 -1964.413787 -1975.675691 -1817.614331 30653 gdb_30654 CCC(O)C1=CC=CO1 3.94683 0.927450 0.922240 1.4966 78.38 -0.2223 0.0130 0.2353 1377.0790 0.158999 -423.057427 -423.048366 -423.047422 -423.091863 33.354 -1881.356696 -1892.557731 -1903.226639 -1753.454674 30654 gdb_30655 CCC(O)C1=CN=CN1 4.08209 0.975090 0.815130 2.4506 77.63 -0.2215 0.0252 0.2467 1406.8880 0.160636 -419.249020 -419.240073 -419.239129 -419.283243 33.037 -1840.707918 -1851.979862 -1862.648770 -1712.312046 30655 gdb_30656 CCC(O)C1=CN=CO1 4.04258 0.926000 0.916770 1.7867 73.95 -0.2452 -0.0029 0.2423 1356.1137 0.147730 -439.117229 -439.108341 -439.107397 -439.151571 32.037 -1770.278818 -1780.699232 -1790.775144 -1648.695184 30656 gdb_30657 CCC(O)C1=NC=CN1 3.99439 1.013130 0.834450 2.3619 77.89 -0.2182 0.0299 0.2481 1385.7141 0.160448 -419.252142 -419.243204 -419.242260 -419.286274 33.152 -1842.667001 -1853.944593 -1864.613501 -1714.214026 30657 gdb_30658 CCC(O)C1=NC=CO1 3.94975 1.029540 0.872110 2.5089 74.10 -0.2466 -0.0025 0.2441 1339.9964 0.147612 -439.121144 -439.112262 -439.111318 -439.155587 32.075 -1772.735515 -1783.159695 -1793.235607 -1651.215260 30658 gdb_30659 CCN(C)c1ccc[nH]1 3.00692 1.142230 1.035960 1.8052 86.20 -0.1722 0.0553 0.2275 1282.7763 0.183369 -383.294678 -383.285250 -383.284306 -383.329421 35.326 -2005.691956 -2018.439802 -2030.294702 -1864.507452 30659 gdb_30660 CCN(C)c1ccco1 3.01377 1.246200 0.998940 1.4072 83.31 -0.1726 0.0416 0.2142 1254.9644 0.170898 -403.169008 -403.159761 -403.158817 -403.203576 34.078 -1939.103839 -1951.076711 -1962.338615 -1804.547084 30660 gdb_30661 CCN(C)c1cnco1 3.08555 1.236000 0.999880 3.2317 79.01 -0.1893 0.0236 0.2130 1233.8778 0.159654 -419.229385 -419.220323 -419.219379 -419.263912 32.728 -1828.386778 -1839.586559 -1850.255467 -1700.181670 30661 gdb_30662 CCN(C)c1[nH]ccn1 3.03041 1.260000 0.993160 3.5807 82.40 -0.1765 0.0573 0.2338 1250.5291 0.171888 -399.361863 -399.352431 -399.351487 -399.396627 34.380 -1899.246977 -1911.103132 -1922.365036 -1764.453024 30662 gdb_30663 CCN(C)c1ncco1 3.16586 1.257640 0.981500 1.8126 79.11 -0.1904 0.0351 0.2255 1240.2958 0.159817 -419.237824 -419.228700 -419.227756 -419.272274 32.783 -1833.682327 -1844.843202 -1855.512110 -1705.428900 30663 gdb_30664 CNC(C)C1=NC=CO1 3.60963 1.027940 0.917570 0.6502 78.10 -0.2222 0.0078 0.2300 1343.9199 0.159865 -419.229155 -419.220067 -419.219123 -419.264192 32.720 -1828.242451 -1839.425917 -1850.094825 -1700.357372 30664 gdb_30665 COC(C)C1=CC=CN1 3.57854 1.083140 0.860430 2.0588 83.02 -0.1942 0.0468 0.2410 1368.0177 0.171215 -403.178741 -403.169458 -403.168514 -403.213508 34.214 -1945.211384 -1957.161665 -1968.423569 -1810.779503 30665 gdb_30666 COC(C)C1=CC=CO1 3.77224 1.049670 0.872440 0.9048 78.86 -0.2127 0.0226 0.2353 1352.8631 0.158360 -423.045264 -423.036104 -423.035159 -423.080096 33.043 -1873.724304 -1884.863216 -1895.531497 -1746.070775 30666 gdb_30667 COC(C)C1=CN=CN1 3.68457 1.076620 0.860770 4.0809 78.34 -0.2149 0.0334 0.2483 1344.5959 0.160000 -419.237782 -419.228707 -419.227763 -419.272421 32.796 -1833.655972 -1844.847595 -1855.516503 -1705.521144 30667 gdb_30668 COC(C)C1=CN=CO1 2.94462 1.190160 0.995540 1.9724 74.07 -0.2398 0.0022 0.2419 1237.2083 0.147336 -439.107069 -439.098196 -439.097251 -439.141398 31.626 -1763.903326 -1774.333153 -1784.408438 -1642.311535 30668 gdb_30669 COC(C)C1=NC=CN1 2.86596 1.218280 1.048910 2.5693 77.76 -0.2180 0.0315 0.2496 1226.4158 0.159918 -419.242019 -419.232959 -419.232014 -419.276395 32.919 -1836.314727 -1847.515763 -1858.184043 -1708.014865 30669 gdb_30670 COC(C)C1=NC=CO1 2.83255 1.307600 1.011060 2.2150 74.28 -0.2436 -0.0029 0.2408 1208.0053 0.147139 -439.107521 -439.098568 -439.097624 -439.142565 31.750 -1764.186960 -1774.566587 -1784.642499 -1643.043838 30670 gdb_30671 NC(CO)C1=NC=CO1 4.10587 0.947050 0.915250 1.7839 70.33 -0.2384 0.0025 0.2409 1309.6497 0.137121 -455.159480 -455.150684 -455.149740 -455.194542 31.455 -1648.187529 -1657.776494 -1667.259410 -1533.433076 30671 gdb_30672 OCC(O)C1=CC=CN1 4.17799 0.972900 0.815940 2.5323 74.98 -0.2102 0.0263 0.2366 1366.5461 0.149002 -439.112929 -439.104277 -439.103333 -439.146940 32.592 -1767.580529 -1778.149035 -1788.224947 -1645.789190 30672 gdb_30673 OCC(O)C1=CC=CO1 4.13185 0.932580 0.920930 2.7089 71.25 -0.2296 0.0025 0.2320 1311.2738 0.136308 -458.980973 -458.972503 -458.971559 -459.014780 31.382 -1697.047890 -1706.842050 -1716.324966 -1581.866103 30673 gdb_30674 OCC(O)C1=CN=CN1 4.25830 0.969120 0.819310 2.9515 70.37 -0.2320 0.0131 0.2451 1342.0844 0.137685 -455.171216 -455.162740 -455.161796 -455.205264 31.220 -1655.551975 -1665.341743 -1674.824659 -1540.161227 30674 gdb_30675 OCC(O)C1=CN=CO1 4.23494 0.927810 0.918000 1.5467 66.90 -0.2508 -0.0133 0.2375 1290.6388 0.124954 -475.040100 -475.031787 -475.030843 -475.073851 30.124 -1585.546443 -1594.549942 -1603.439862 -1476.706890 30675 gdb_30676 OCC(O)C1=NC=CN1 4.11869 0.996260 0.873350 3.7994 70.62 -0.2312 0.0176 0.2489 1304.3150 0.137687 -455.176084 -455.167692 -455.166747 -455.209820 31.179 -1658.606688 -1668.449167 -1677.931456 -1543.020158 30676 gdb_30677 OCC(O)C1=NC=CO1 4.11481 1.019730 0.883030 3.0124 66.78 -0.2496 -0.0096 0.2400 1275.1303 0.124896 -475.043943 -475.035654 -475.034710 -475.077654 30.141 -1587.957960 -1596.976520 -1605.866440 -1479.093306 30677 gdb_30678 CC(CO)C1=CNC=C1 3.72186 0.947650 0.819120 2.5180 81.41 -0.2015 0.0491 0.2506 1421.6818 0.171574 -403.181798 -403.172439 -403.171494 -403.216547 34.855 -1947.129679 -1959.032270 -1970.293546 -1812.686503 30678 gdb_30679 CC(CO)C1=CNC=N1 3.72155 0.983600 0.832040 3.6861 77.34 -0.2194 0.0323 0.2517 1379.5451 0.160579 -419.245323 -419.236334 -419.235390 -419.279546 33.314 -1838.388017 -1849.633606 -1860.302514 -1709.992145 30679 gdb_30680 CC(CO)C1=COC=C1 3.78203 0.949690 0.814390 1.3894 76.98 -0.2206 0.0219 0.2425 1402.9051 0.159189 -423.049558 -423.040497 -423.039553 -423.083986 33.327 -1876.418827 -1887.619863 -1898.288771 -1748.511785 30680 gdb_30681 CC(CO)C1=COC=N1 3.77547 0.979790 0.830230 1.2609 72.95 -0.2407 0.0030 0.2436 1362.0275 0.148081 -439.114037 -439.105272 -439.104327 -439.148122 31.961 -1768.275809 -1778.773407 -1788.848691 -1646.530905 30681 gdb_30682 CCC(C)C1=CNC=C1 3.58360 0.948570 0.815370 1.7589 88.79 -0.1989 0.0516 0.2504 1487.6860 0.195078 -367.258927 -367.249385 -367.248441 -367.293829 36.090 -2131.862054 -2145.427543 -2157.875439 -1984.399949 30682 gdb_30683 CCC(C)C1=CNC=N1 3.61254 0.991380 0.829730 3.2625 84.83 -0.2161 0.0367 0.2529 1440.5540 0.183843 -383.321984 -383.312707 -383.311763 -383.356500 34.666 -2022.826717 -2035.669316 -2047.524216 -1881.499768 30683 gdb_30684 CCC(C)C1=COC=C1 3.63794 0.951410 0.810780 0.8790 84.29 -0.2180 0.0247 0.2426 1468.4524 0.182726 -387.127047 -387.117812 -387.116868 -387.161629 34.545 -2061.377105 -2074.246687 -2086.101587 -1920.451761 30684 gdb_30685 CCC(C)C1=COC=N1 3.65925 0.988060 0.828760 1.1430 80.32 -0.2384 0.0077 0.2461 1422.2786 0.171376 -403.191299 -403.182245 -403.181301 -403.225691 33.297 -1953.091642 -1965.185623 -1976.447527 -1818.424446 30685 gdb_30686 CCC(O)C1=CNC=C1 3.94675 0.962350 0.799230 2.6507 81.72 -0.2049 0.0442 0.2491 1445.9815 0.171659 -403.186614 -403.177382 -403.176438 -403.221122 34.725 -1950.151762 -1962.134047 -1973.395951 -1815.557357 30686 gdb_30687 CCC(O)C1=CNC=N1 3.99006 0.949930 0.878610 4.7792 77.78 -0.2267 0.0235 0.2502 1382.7334 0.160516 -419.250638 -419.241686 -419.240742 -419.285078 33.143 -1841.723227 -1852.992034 -1863.660942 -1713.463525 30687 gdb_30688 CCC(O)C1=COC=C1 3.98565 0.958310 0.801270 1.5066 77.20 -0.2237 0.0179 0.2415 1426.3122 0.159151 -423.053678 -423.044719 -423.043775 -423.087938 33.268 -1879.004164 -1890.269206 -1900.938114 -1750.991701 30688 gdb_30689 CCC(O)C1=COC=N1 4.04243 0.933880 0.886900 1.9913 73.37 -0.2491 -0.0044 0.2447 1365.8289 0.147930 -439.118201 -439.109429 -439.108485 -439.152453 31.898 -1770.888756 -1781.381962 -1791.457874 -1649.248647 30689 gdb_30690 CCN(C)c1cc[nH]c1 3.02350 1.190490 0.941600 1.2242 86.37 -0.1608 0.0543 0.2151 1309.6043 0.183244 -383.291945 -383.282419 -383.281475 -383.326429 35.721 -2003.976974 -2016.663324 -2028.518224 -1862.629945 30690 gdb_30691 CCN(C)c1c[nH]cn1 3.10370 1.217090 0.954040 2.6709 82.79 -0.1681 0.0402 0.2084 1276.9180 0.171963 -399.358897 -399.349545 -399.348600 -399.393319 34.336 -1897.385786 -1909.292141 -1920.553418 -1762.377224 30691 gdb_30692 CCN(C)c1ccoc1 3.06569 1.187480 0.934890 1.6836 82.00 -0.1785 0.0292 0.2077 1295.4560 0.170958 -403.160768 -403.151562 -403.150618 -403.195106 34.069 -1933.933165 -1945.931764 -1957.193668 -1799.232083 30692 gdb_30693 CCN(C)c1cocn1 3.14014 1.212120 0.949810 1.4526 78.35 -0.1864 0.0132 0.1996 1262.1367 0.159598 -419.228674 -419.219572 -419.218628 -419.263006 32.868 -1827.940620 -1839.115300 -1849.784208 -1699.613147 30693 gdb_30694 COC(C)C1=CNC=C1 3.67140 1.021550 0.850140 0.9469 82.29 -0.1983 0.0523 0.2507 1393.7704 0.170981 -403.175233 -403.165844 -403.164900 -403.210202 34.482 -1943.010082 -1954.893848 -1966.155752 -1808.704959 30694 gdb_30695 COC(C)C1=CNC=N1 3.76716 1.047560 0.868540 2.4101 78.21 -0.2160 0.0366 0.2526 1351.5749 0.159704 -419.238056 -419.228914 -419.227970 -419.272686 33.083 -1833.827909 -1844.977489 -1855.646397 -1705.687434 30695 gdb_30696 COC(C)C1=COC=C1 3.70698 1.020070 0.852160 1.7507 77.83 -0.2176 0.0246 0.2422 1373.8568 0.158517 -423.042740 -423.033626 -423.032681 -423.077464 33.003 -1872.140471 -1883.308249 -1893.976529 -1744.419172 30696 gdb_30697 COC(C)C1=COC=N1 3.80435 1.043680 0.869620 0.9639 73.76 -0.2385 0.0069 0.2454 1333.4338 0.147196 -439.106562 -439.097639 -439.096695 -439.141050 31.747 -1763.585179 -1773.983631 -1784.059543 -1642.093162 30697 gdb_30698 OCC(O)C1=CNC=C1 4.05146 0.922220 0.842870 4.1705 74.46 -0.2100 0.0381 0.2481 1373.7294 0.148697 -439.111765 -439.102928 -439.101984 -439.145889 33.072 -1766.850108 -1777.302526 -1787.378438 -1645.129678 30698 gdb_30699 OCC(O)C1=CNC=N1 4.16971 0.956280 0.879680 5.7289 70.38 -0.2297 0.0162 0.2459 1314.4595 0.137871 -455.175452 -455.167094 -455.166150 -455.209262 31.101 -1658.210103 -1668.073917 -1677.556833 -1542.670008 30699 gdb_30700 OCC(O)C1=COC=C1 4.16043 0.958690 0.803730 1.8252 69.81 -0.2324 0.0086 0.2411 1359.0515 0.136406 -458.976906 -458.968522 -458.967578 -459.010595 31.294 -1694.495811 -1704.343937 -1713.826853 -1579.239978 30700 gdb_30701 OCC(O)C1=COC=N1 4.22762 0.941810 0.884370 2.9479 66.12 -0.2481 -0.0128 0.2354 1298.8102 0.125214 -475.042053 -475.033871 -475.032927 -475.075689 29.913 -1586.771968 -1595.857671 -1604.747591 -1477.860251 30701 gdb_30702 CC(CO)N1C=CC=C1 3.73389 0.950450 0.915070 2.0390 81.40 -0.2005 0.0478 0.2483 1363.3837 0.171392 -403.178033 -403.168774 -403.167830 -403.212685 34.303 -1944.767108 -1956.732449 -1967.994353 -1810.263064 30702 gdb_30703 CC(CO)N1C=CN=C1 3.81085 0.957700 0.912900 3.6620 76.69 -0.2199 0.0337 0.2536 1337.6739 0.160246 -419.237268 -419.228207 -419.227263 -419.271934 32.873 -1833.333432 -1844.533840 -1855.202748 -1705.215547 30703 gdb_30704 CCC(C)N1C=CC=C1 3.62666 0.940960 0.912980 2.2306 88.68 -0.1978 0.0517 0.2495 1430.1280 0.194942 -367.256506 -367.247070 -367.246125 -367.291388 35.502 -2130.342854 -2143.974860 -2156.422128 -1982.868199 30704 gdb_30705 CCC(C)N1C=CN=C1 3.69231 0.946720 0.912490 4.2024 83.89 -0.2170 0.0375 0.2545 1404.4735 0.183714 -383.315968 -383.306697 -383.305752 -383.351104 34.114 -2019.051623 -2031.897987 -2043.752260 -1878.113729 30705 gdb_30706 CC1=C(C[NH3+])OC=C1[O-] 2.57511 0.880570 0.661130 6.4586 92.18 -0.1810 -0.1039 0.0772 1674.1444 0.140854 -439.061058 -439.049050 -439.048106 -439.102790 38.886 -1735.031010 -1743.493596 -1753.569508 -1618.084667 30706 gdb_30707 Cc1c(c[nH]c1CO)N 3.08052 1.171780 0.872560 2.1690 81.06 -0.1704 0.0463 0.2168 1320.9490 0.159407 -419.235364 -419.225466 -419.224522 -419.270118 36.095 -1832.138655 -1842.813838 -1853.482746 -1704.075991 30707 gdb_30708 Cc1c(c[nH]c1CO)O 3.08714 1.173550 0.872070 2.8451 76.75 -0.1789 0.0413 0.2203 1297.0261 0.146696 -439.113231 -439.103413 -439.102469 -439.148121 35.224 -1767.770037 -1777.606868 -1787.682780 -1646.530278 30708 gdb_30709 Cc1c(coc1CO)N 2.87425 1.260750 0.919340 2.3960 76.28 -0.1929 0.0201 0.2131 1256.6443 0.147341 -439.106714 -439.097241 -439.096296 -439.141095 34.585 -1763.680560 -1773.733882 -1783.809167 -1642.121400 30709 gdb_30710 Cc1c[nH]c(c1C)CO 3.05157 1.160920 0.868010 1.9292 84.53 -0.1880 0.0448 0.2328 1357.5837 0.170358 -403.191839 -403.181847 -403.180903 -403.226855 36.144 -1953.430497 -1964.935874 -1976.197778 -1819.154866 30710 gdb_30711 Cc1c[nH]c(c1N)CO 3.03820 1.163720 0.889970 1.1373 81.14 -0.1782 0.0394 0.2176 1320.2732 0.159531 -419.238093 -419.228145 -419.227201 -419.273364 36.048 -1833.851127 -1844.494935 -1855.163843 -1706.112885 30711 gdb_30712 Cc1c[nH]c(c1O)CO 3.10467 1.161480 0.887100 2.1514 77.02 -0.1875 0.0378 0.2253 1304.6986 0.146938 -439.116724 -439.106912 -439.105968 -439.151744 35.155 -1769.961926 -1779.802522 -1789.878434 -1648.803743 30712 gdb_30713 CC1=COC(C[NH3+])=C1[O-] 2.40118 1.068310 0.745650 1.7933 81.09 -0.2352 -0.0699 0.1653 1523.1987 0.143660 -439.113581 -439.102627 -439.101683 -439.150316 37.701 -1767.989665 -1777.113646 -1787.189558 -1647.907660 30713 gdb_30714 Cc1coc(c1C)CO 2.85411 1.243480 0.912590 1.5291 79.54 -0.2111 0.0174 0.2285 1294.6505 0.158215 -423.062583 -423.052950 -423.052005 -423.097278 34.694 -1884.592132 -1895.434233 -1906.102513 -1756.852635 30714 gdb_30715 Cc1coc(c1N)CO 2.92382 1.272240 0.926990 2.0253 76.48 -0.1888 0.0229 0.2117 1256.0047 0.147773 -439.109345 -439.100084 -439.099140 -439.143339 34.144 -1765.331537 -1775.517890 -1785.593802 -1643.529530 30715 gdb_30716 Cc1coc(c1O)CO 2.95893 1.291240 0.926790 3.1675 71.76 -0.2073 0.0211 0.2284 1235.3375 0.134640 -458.982380 -458.973000 -458.972056 -459.016980 33.507 -1697.930795 -1707.153922 -1716.636838 -1583.246623 30716 gdb_30717 CCc1c(c(c[nH]1)C)C 2.82990 1.175250 0.899490 1.5535 91.29 -0.1862 0.0535 0.2398 1392.5811 0.193586 -367.271429 -367.261043 -367.260099 -367.307201 37.705 -2139.707171 -2152.743043 -2165.190939 -1992.790999 30717 gdb_30718 CCc1c(c(co1)C)C 2.90527 1.180910 0.901550 0.8242 87.02 -0.2023 0.0316 0.2339 1374.5219 0.181326 -387.143503 -387.133493 -387.132548 -387.178761 36.173 -2071.703393 -2084.086656 -2095.940928 -1931.202246 30718 gdb_30719 CCc1c(c(c[nH]1)N)C 2.84447 1.190130 0.906630 1.6655 87.81 -0.1685 0.0558 0.2242 1354.2148 0.182564 -383.315000 -383.304645 -383.303700 -383.350684 37.733 -2018.444194 -2030.610339 -2042.464611 -1877.850175 30719 gdb_30720 CCc1c(c(co1)N)C 2.93081 1.194860 0.907490 1.5329 83.61 -0.1855 0.0358 0.2213 1336.7912 0.170523 -403.187449 -403.177606 -403.176662 -403.222428 36.006 -1950.675732 -1962.274609 -1973.536513 -1816.376884 30720 gdb_30721 CCc1c(c(c[nH]1)O)C 2.84722 1.192540 0.907540 1.9186 83.43 -0.1781 0.0506 0.2287 1329.4617 0.169952 -403.192963 -403.182753 -403.181809 -403.228549 36.809 -1954.135817 -1965.504398 -1976.766302 -1820.217866 30721 gdb_30722 CCc1c(c(c[nH]1)C)N 2.88909 1.185260 0.909490 1.7607 88.11 -0.1683 0.0567 0.2250 1360.7597 0.182568 -383.315244 -383.304922 -383.303978 -383.350677 37.638 -2018.597307 -2030.784159 -2042.639059 -1877.845783 30722 gdb_30723 CCc1c(c(co1)C)N 2.96757 1.186000 0.911850 1.5709 83.95 -0.1845 0.0352 0.2198 1343.7396 0.170517 -403.187309 -403.177467 -403.176523 -403.222276 35.900 -1950.587881 -1962.187385 -1973.449289 -1816.281502 30723 gdb_30724 CCc1c(c(c[nH]1)N)N 2.96745 1.180710 0.899630 1.8172 84.35 -0.1653 0.0541 0.2194 1336.6074 0.171871 -399.358957 -399.348779 -399.347834 -399.394478 37.305 -1897.423436 -1908.811469 -1920.072746 -1763.104507 30724 gdb_30725 CCc1c(c(co1)N)N 3.05818 1.190900 0.905710 1.2336 80.36 -0.1825 0.0398 0.2223 1313.6086 0.159903 -419.231818 -419.222188 -419.221244 -419.266461 35.504 -1829.913508 -1840.756863 -1851.425771 -1701.781190 30725 gdb_30726 CCc1c(c(c[nH]1)O)N 2.94378 1.189880 0.907450 3.2776 79.67 -0.1769 0.0444 0.2213 1306.8807 0.159946 -419.238888 -419.229273 -419.228328 -419.273497 35.714 -1834.349997 -1845.202765 -1855.871045 -1706.196343 30726 gdb_30727 CCc1c(c(c[nH]1)C)O 2.96409 1.176530 0.904900 1.4731 84.21 -0.1770 0.0523 0.2293 1348.8912 0.169968 -403.193969 -403.183725 -403.182781 -403.229524 36.798 -1954.767091 -1966.114336 -1977.376240 -1820.829688 30727 gdb_30728 CCc1c(c(co1)C)O 3.03409 1.182830 0.908900 1.8383 80.17 -0.1933 0.0294 0.2227 1328.9704 0.157665 -423.064694 -423.054806 -423.053862 -423.099974 35.165 -1885.916804 -1896.598889 -1907.267797 -1758.544399 30728 gdb_30729 CCc1c(c(c[nH]1)N)O 3.00884 1.180350 0.909500 2.8311 80.22 -0.1753 0.0465 0.2218 1315.5426 0.159861 -419.238792 -419.229081 -419.228136 -419.273668 35.732 -1834.289756 -1845.082283 -1855.750563 -1706.303648 30729 gdb_30730 CCc1c(c(c[nH]1)O)O 2.99428 1.187510 0.907150 2.5187 75.90 -0.1824 0.0456 0.2280 1290.5873 0.146832 -439.114419 -439.104749 -439.103805 -439.149135 35.358 -1768.515517 -1778.445220 -1788.521132 -1647.166572 30730 gdb_30731 Cc1c[nH]c(c1C)NC 2.87133 1.220580 0.920920 1.0984 87.56 -0.1805 0.0575 0.2380 1341.3754 0.182341 -383.308960 -383.298676 -383.297732 -383.344402 37.116 -2014.654040 -2026.864738 -2038.719638 -1873.908164 30731 gdb_30732 Cc1coc(c1C)NC 3.05963 1.207990 0.897150 1.4247 84.76 -0.1728 0.0455 0.2182 1342.9760 0.169910 -403.182088 -403.172017 -403.171073 -403.217462 35.908 -1947.311657 -1958.767461 -1970.029365 -1813.260674 30732 gdb_30733 Cc1c(c[nH]c1NC)N 2.89232 1.234650 0.926370 1.3956 84.08 -0.1665 0.0594 0.2259 1304.6499 0.171436 -399.352458 -399.342286 -399.341342 -399.387555 37.067 -1893.345255 -1904.737054 -1915.998958 -1758.760262 30733 gdb_30734 Cc1c(coc1NC)N 3.09854 1.221660 0.901350 1.0631 81.24 -0.1641 0.0529 0.2171 1306.1088 0.159167 -419.226451 -419.216586 -419.215642 -419.261274 35.762 -1826.545667 -1837.241558 -1847.910466 -1698.526301 30734 gdb_30735 Cc1c(c[nH]c1NC)O 2.89772 1.236520 0.927180 2.0671 79.76 -0.1747 0.0537 0.2284 1280.5594 0.158738 -419.230301 -419.220217 -419.219273 -419.265446 36.212 -1828.961577 -1839.520043 -1850.188951 -1701.144269 30735 gdb_30736 Cc1c(coc1NC)O 3.15273 1.222170 0.891870 2.7652 76.92 -0.1693 0.0483 0.2176 1287.3951 0.146334 -439.102842 -439.093003 -439.092059 -439.137970 35.016 -1761.250846 -1771.074499 -1781.150411 -1640.160434 30736 gdb_30737 Cc1coc(c1N)NC 3.07590 1.215340 0.921200 0.9798 80.67 -0.1849 0.0340 0.2189 1304.7112 0.159446 -419.227520 -419.217889 -419.216945 -419.261953 35.169 -1827.216474 -1838.059202 -1848.728110 -1698.952380 30737 gdb_30738 CNc1c(c(co1)N)N 3.15938 1.228170 0.907700 1.6598 77.63 -0.1627 0.0540 0.2168 1278.1054 0.148622 -435.270932 -435.261350 -435.260406 -435.305121 35.218 -1705.853724 -1715.838019 -1725.913931 -1583.813891 30738 gdb_30739 Cc1c[nH]c(c1O)NC 2.94957 1.249890 0.938150 0.7866 80.13 -0.1780 0.0555 0.2334 1284.5837 0.158694 -419.230686 -419.220500 -419.219555 -419.266410 36.139 -1829.203168 -1839.697628 -1850.365909 -1701.749187 30739 gdb_30740 Cc1coc(c1O)NC 3.15606 1.214750 0.910050 0.8955 77.44 -0.1732 0.0410 0.2142 1293.0682 0.146427 -439.101746 -439.091957 -439.091013 -439.136754 34.725 -1760.563096 -1770.418125 -1780.494037 -1639.397383 30740 gdb_30741 CNc1c(c(c[nH]1)N)O 2.96609 1.263970 0.944320 2.1235 76.18 -0.1775 0.0492 0.2268 1249.4261 0.148742 -435.275504 -435.265956 -435.265011 -435.310124 34.996 -1708.722695 -1718.728326 -1728.803610 -1586.953318 30741 gdb_30742 CNc1c(c(c[nH]1)O)O 3.05491 1.227470 0.924960 2.0482 72.60 -0.1710 0.0500 0.2210 1244.4708 0.135727 -455.150437 -455.140873 -455.139929 -455.185029 34.762 -1642.512965 -1651.620003 -1661.102919 -1527.463583 30742 gdb_30743 Cc1c[nH]c(c1C)OC 2.89784 1.256230 0.937750 1.8100 83.54 -0.1865 0.0573 0.2438 1302.1837 0.169569 -403.183317 -403.173160 -403.172216 -403.218536 36.245 -1948.082865 -1959.484704 -1970.746608 -1813.934619 30743 gdb_30744 Cc1coc(c1C)OC 3.07042 1.242450 0.919210 0.9372 80.08 -0.1923 0.0376 0.2299 1301.2131 0.157401 -423.057268 -423.047420 -423.046475 -423.092583 34.700 -1881.256922 -1891.964108 -1902.632388 -1753.906480 30744 gdb_30745 Cc1c(c[nH]c1OC)N 2.91990 1.270710 0.943940 1.1715 80.11 -0.1697 0.0596 0.2293 1265.8452 0.158559 -419.226982 -419.216865 -419.215921 -419.262014 36.265 -1826.878874 -1837.416633 -1848.085541 -1698.990658 30745 gdb_30746 Cc1c(coc1OC)N 3.13135 1.255580 0.918720 0.5737 76.71 -0.1778 0.0473 0.2251 1267.3324 0.146565 -439.101752 -439.092028 -439.091084 -439.137038 34.632 -1760.566861 -1770.462678 -1780.538590 -1639.575595 30746 gdb_30747 Cc1c(c[nH]c1OC)O 2.93084 1.270780 0.943240 1.9672 75.80 -0.1791 0.0546 0.2337 1242.9369 0.145917 -439.104714 -439.094727 -439.093783 -439.139734 35.363 -1762.425542 -1772.156325 -1782.232237 -1641.267360 30747 gdb_30748 Cc1c[nH]c(c1N)OC 2.96639 1.266010 0.947810 1.1312 80.17 -0.1685 0.0584 0.2269 1271.2970 0.158692 -419.226546 -419.216451 -419.215507 -419.261676 36.107 -1826.605280 -1837.156844 -1847.825752 -1698.778560 30748 gdb_30749 Cc1coc(c1N)OC 3.09911 1.252390 0.939220 0.5730 76.54 -0.1813 0.0373 0.2186 1264.3937 0.146763 -439.099903 -439.090307 -439.089363 -439.134491 34.315 -1759.406597 -1769.382735 -1779.458647 -1637.977330 30749 gdb_30750 COc1c(c(c[nH]1)N)N 3.00872 1.271250 0.949410 1.4071 76.77 -0.1691 0.0581 0.2272 1239.6170 0.147956 -435.270405 -435.260473 -435.259528 -435.305432 35.754 -1705.523026 -1715.287694 -1725.362978 -1584.009046 30750 gdb_30751 COc1c(c(co1)N)N 3.15242 1.265300 0.940880 1.3221 73.00 -0.1779 0.0447 0.2226 1229.3748 0.136111 -455.144887 -455.135480 -455.134536 -455.179337 33.987 -1639.030290 -1648.235847 -1657.718763 -1523.891801 30751 gdb_30752 COc1c(c(c[nH]1)O)N 2.94497 1.309430 0.953850 3.2217 72.01 -0.1764 0.0534 0.2298 1205.5295 0.135894 -455.149381 -455.139938 -455.138993 -455.184013 34.284 -1641.850316 -1651.033282 -1660.515571 -1526.826033 30752 gdb_30753 Cc1c[nH]c(c1O)OC 3.02732 1.256310 0.946040 2.6350 76.34 -0.1794 0.0524 0.2318 1257.9294 0.146109 -439.103817 -439.093912 -439.092968 -439.138862 35.193 -1761.862667 -1771.644905 -1781.720817 -1640.720172 30753 gdb_30754 Cc1coc(c1O)OC 3.15803 1.248850 0.938790 1.3843 72.68 -0.1901 0.0326 0.2227 1247.8106 0.134261 -458.976712 -458.967352 -458.966408 -459.011082 33.355 -1694.374074 -1703.609751 -1713.092667 -1579.545575 30754 gdb_30755 COc1c(c(c[nH]1)N)O 3.04952 1.271560 0.951400 1.9141 72.90 -0.1712 0.0501 0.2213 1221.6426 0.135206 -455.146460 -455.136690 -455.135746 -455.181175 35.121 -1640.017362 -1648.995133 -1658.478049 -1525.045163 30755 gdb_30756 COc1c(c(c[nH]1)O)O 2.97007 1.332870 0.958090 2.0868 68.17 -0.1780 0.0499 0.2279 1180.6530 0.122969 -475.024824 -475.015412 -475.014468 -475.059009 33.912 -1575.960616 -1584.274482 -1593.164402 -1467.393401 30756 gdb_30757 c1c(c(c([nH]1)CO)N)O 3.09898 1.176220 0.887760 2.0593 72.74 -0.1867 0.0378 0.2245 1264.1492 0.136182 -455.159084 -455.149449 -455.148504 -455.193587 34.911 -1647.939035 -1657.001520 -1666.483809 -1532.833805 30757 gdb_30758 c1c(c(c([nH]1)CO)N)N 3.08305 1.169870 0.892480 1.4766 77.53 -0.1761 0.0396 0.2157 1286.3223 0.148850 -435.282002 -435.272223 -435.271279 -435.317157 35.634 -1712.800248 -1722.660925 -1732.736837 -1591.366589 30758 gdb_30759 c1c(c(c([nH]1)CO)O)N 3.16082 1.164650 0.893010 3.2111 73.05 -0.1863 0.0333 0.2197 1269.7773 0.136902 -455.161745 -455.152498 -455.151553 -455.196004 34.029 -1649.608837 -1658.914795 -1668.397084 -1534.350494 30759 gdb_30760 c1c(c(c(o1)CO)N)N 2.93178 1.295900 0.933840 1.8356 72.95 -0.1883 0.0266 0.2149 1217.6185 0.137220 -455.153706 -455.144707 -455.143763 -455.187299 33.683 -1644.564292 -1654.025873 -1663.508789 -1528.888028 30760 gdb_30761 NC1=C(C[NH3+])OC=C1[O-] 2.78607 1.437390 1.001120 12.2366 81.04 -0.1177 -0.0045 0.1132 1149.9399 0.135665 -455.081040 -455.072770 -455.071825 -455.113925 31.509 -1598.965723 -1608.884758 -1618.367046 -1482.845183 30761 gdb_30762 NC1=COC(C[NH3+])=C1[O-] 2.17766 1.033700 0.704150 2.4297 77.32 -0.2132 -0.0767 0.1365 1571.8642 0.131821 -455.153188 -455.141821 -455.140877 -455.192255 38.314 -1644.239242 -1652.214882 -1661.697798 -1531.997963 30762 gdb_30763 [NH3+]CC1=C([O-])C(O)=CO1 3.08630 0.915970 0.708970 3.0710 73.39 -0.2227 -0.0758 0.1469 1541.8581 0.119958 -475.032634 -475.021839 -475.020895 -475.069974 36.560 -1580.861461 -1588.307483 -1597.197403 -1474.274037 30763 gdb_30764 c1c(c(c([nH]1)CO)O)O 3.14947 1.175460 0.893720 2.8769 69.10 -0.1897 0.0356 0.2253 1243.0801 0.123349 -475.037615 -475.028017 -475.027073 -475.072550 34.216 -1583.987083 -1592.184233 -1601.074153 -1475.890500 30764 gdb_30765 CCc1ccn(c1C)C 2.87852 1.197390 0.917320 1.9923 91.21 -0.1874 0.0512 0.2386 1368.2313 0.193808 -367.262668 -367.252480 -367.251535 -367.298323 36.859 -2134.209565 -2147.369683 -2159.816952 -1987.219974 30765 gdb_30766 CCc1c(n(cn1)C)C 2.98546 1.201230 0.920850 3.7505 86.96 -0.2033 0.0396 0.2429 1347.6095 0.182676 -383.326823 -383.316868 -383.315923 -383.362218 35.515 -2025.863233 -2038.280381 -2050.134654 -1885.087864 30766 gdb_30767 CCc1ccn(c1N)C 2.95829 1.197700 0.920870 1.4616 87.70 -0.1835 0.0531 0.2366 1343.7981 0.182910 -383.308845 -383.298727 -383.297783 -383.344433 36.593 -2014.581876 -2026.896741 -2038.751641 -1873.927617 30767 gdb_30768 CCc1ccn(c1O)C 3.02791 1.197080 0.922970 0.9782 83.54 -0.1749 0.0554 0.2302 1324.9586 0.170028 -403.187006 -403.176899 -403.175955 -403.222974 35.988 -1950.397746 -1961.830960 -1973.092864 -1816.719504 30768 gdb_30769 CCc1c(n(cn1)C)O 3.14311 1.200790 0.927220 2.8427 79.44 -0.1910 0.0477 0.2387 1302.5887 0.159007 -419.249313 -419.239526 -419.238582 -419.284734 34.521 -1840.891778 -1851.636614 -1862.305522 -1713.247662 30769 gdb_30770 Cc1c(ccn1C)CO 2.88117 1.269960 0.929350 1.4526 84.26 -0.1881 0.0439 0.2320 1287.8068 0.170436 -403.182397 -403.172502 -403.171558 -403.217553 35.500 -1947.505557 -1959.071803 -1970.333707 -1813.317777 30770 gdb_30771 Cn1ccc(c1N)CO 2.93192 1.300890 0.946890 1.8746 80.32 -0.1794 0.0468 0.2262 1245.9686 0.160466 -419.233723 -419.224385 -419.223441 -419.267726 34.672 -1831.108913 -1842.135501 -1852.804409 -1702.574989 30771 gdb_30772 Cn1ccc(c1O)CO 2.97713 1.347080 0.960580 1.4098 75.93 -0.1772 0.0529 0.2301 1210.7691 0.148236 -439.115203 -439.106179 -439.105235 -439.149228 33.248 -1769.007484 -1779.342558 -1789.418470 -1647.224930 30772 gdb_30773 Cc1c(ncn1C)CO 2.92010 1.284810 0.938240 4.1408 79.13 -0.2092 0.0297 0.2390 1259.5962 0.159671 -419.248008 -419.238481 -419.237537 -419.282643 34.007 -1840.072879 -1850.980868 -1861.649776 -1711.935541 30773 gdb_30774 Cn1cnc(c1N)CO 2.99638 1.323070 0.951410 4.0347 75.78 -0.1869 0.0406 0.2275 1220.2530 0.149169 -435.294569 -435.285400 -435.284456 -435.328516 33.434 -1720.686154 -1730.929611 -1741.005523 -1598.494464 30774 gdb_30775 Cn1cnc(c1O)CO 3.02661 1.366270 0.969930 2.4586 71.45 -0.1926 0.0438 0.2364 1184.3021 0.136952 -455.176029 -455.167168 -455.166224 -455.210126 31.955 -1658.572175 -1668.120352 -1677.603268 -1543.212176 30775 gdb_30776 Cc1c(ccn1C)NC 3.16518 1.196100 0.883850 1.5545 88.94 -0.1623 0.0524 0.2148 1359.9527 0.182473 -383.299051 -383.288921 -383.287976 -383.334333 36.524 -2008.436053 -2020.743387 -2032.597660 -1867.589776 30776 gdb_30777 Cc1c(ncn1C)NC 3.22386 1.218900 0.900920 3.2008 84.78 -0.1686 0.0409 0.2095 1326.7577 0.171347 -399.366001 -399.356026 -399.355081 -399.401273 35.214 -1901.843610 -1913.359027 -1924.620304 -1767.368431 30777 gdb_30778 CNc1c(n(cn1)C)N 2.99587 1.312900 0.963770 2.6462 79.96 -0.1770 0.0416 0.2187 1246.8033 0.160822 -415.410994 -415.401260 -415.400316 -415.446159 34.537 -1781.472951 -1792.250418 -1802.919326 -1653.308002 30778 gdb_30779 CNc1ccn(c1O)C 3.12090 1.234540 0.940300 0.2767 80.09 -0.1740 0.0600 0.2340 1279.6440 0.159570 -419.225607 -419.216009 -419.215064 -419.260443 34.695 -1826.016049 -1836.879485 -1847.547766 -1698.004841 30779 gdb_30780 CNc1c(n(cn1)C)O 3.19542 1.250410 0.954810 1.9601 75.90 -0.1910 0.0465 0.2374 1249.7664 0.148524 -435.289969 -435.280602 -435.279658 -435.324664 33.289 -1717.799612 -1727.918823 -1737.994735 -1596.077299 30780 gdb_30781 Cc1c(ccn1C)OC 3.18755 1.229680 0.902470 1.4192 84.90 -0.1731 0.0503 0.2235 1319.7205 0.169981 -403.175677 -403.165713 -403.164769 -403.211008 35.388 -1943.288696 -1954.811644 -1966.073548 -1809.210731 30781 gdb_30782 Cc1c(ncn1C)OC 3.25229 1.253200 0.920290 2.8556 80.65 -0.1831 0.0365 0.2196 1286.5385 0.158955 -419.244295 -419.234554 -419.233610 -419.279316 33.975 -1837.742938 -1848.516640 -1859.185548 -1709.847818 30782 gdb_30783 Cn1ccc(c1N)OC 3.26298 1.231900 0.908670 0.3590 80.91 -0.1727 0.0509 0.2237 1292.6799 0.159180 -419.220827 -419.210964 -419.210020 -419.256022 35.047 -1823.016556 -1833.713702 -1844.382610 -1695.230624 30783 gdb_30784 Cn1cnc(c1N)OC 3.33590 1.253970 0.926310 2.0007 76.49 -0.1837 0.0382 0.2219 1259.5802 0.148110 -435.288727 -435.279017 -435.278073 -435.323970 33.654 -1717.020246 -1726.924221 -1737.000133 -1595.641808 30784 gdb_30785 Cn1ccc(c1O)OC 3.18295 1.256280 0.945640 1.1002 76.28 -0.1727 0.0575 0.2302 1250.4323 0.146403 -439.097424 -439.087676 -439.086732 -439.132915 34.294 -1757.851002 -1767.731759 -1777.807671 -1636.988376 30785 gdb_30786 Cn1cnc(c1O)OC 3.42949 1.252150 0.927950 1.8311 72.63 -0.1729 0.0434 0.2163 1239.8248 0.135201 -455.163848 -455.154171 -455.153227 -455.199538 33.139 -1650.928488 -1659.964618 -1669.447534 -1536.568111 30786 gdb_30787 CC1=C(C[NH3+])OC([O-])=C1 1.91467 1.199490 0.743750 3.2915 82.09 -0.2450 -0.0680 0.1771 1521.7564 0.143381 -439.135942 -439.124796 -439.123852 -439.173375 37.938 -1782.021394 -1791.024893 -1801.100805 -1662.377390 30787 gdb_30788 CC1=C(C[NH3+])OC([O-])=N1 3.52208 0.781190 0.652870 8.2243 77.95 -0.2569 -0.0773 0.1795 1689.3459 0.131119 -455.192725 -455.181287 -455.180343 -455.232402 37.163 -1669.049066 -1676.980152 -1686.463068 -1557.190566 30788 gdb_30789 Cc1cc([nH]c1CO)N 2.17706 1.347600 0.869340 1.7038 81.90 -0.1762 0.0426 0.2188 1337.5628 0.159776 -419.241030 -419.231284 -419.230340 -419.275740 35.754 -1835.694121 -1846.464685 -1857.133593 -1707.603846 30789 gdb_30790 Cc1cc([nH]c1CO)O 2.19616 1.346200 0.870740 1.7853 77.09 -0.1812 0.0449 0.2261 1311.4684 0.147110 -439.119613 -439.110042 -439.109098 -439.154216 34.978 -1771.774799 -1781.766625 -1791.842537 -1650.354945 30790 gdb_30791 Cc1c([nH]c(n1)O)CO 2.27726 1.376180 0.887310 2.3834 72.93 -0.1940 0.0391 0.2332 1274.8001 0.136116 -455.189318 -455.180171 -455.179226 -455.223444 33.289 -1666.911143 -1676.279852 -1685.762140 -1551.569341 30791 gdb_30792 Cc1cc(oc1CO)N 2.27771 1.342420 0.894840 2.5665 77.84 -0.1841 0.0308 0.2149 1301.2178 0.146957 -439.113657 -439.104024 -439.103080 -439.148530 34.772 -1768.037355 -1777.990276 -1788.066188 -1646.786929 30792 gdb_30793 Cc1c(oc(n1)N)CO 2.34062 1.360730 0.909720 2.1364 73.06 -0.2041 0.0231 0.2272 1267.3550 0.135945 -455.184059 -455.174814 -455.173869 -455.218353 33.411 -1663.611073 -1672.918286 -1682.400575 -1548.374692 30793 gdb_30794 Cc1cc([nH]c1CO)C 2.10930 1.381810 0.861110 1.8972 85.83 -0.1835 0.0424 0.2260 1373.6656 0.170229 -403.194078 -403.184011 -403.183066 -403.229459 36.127 -1954.835490 -1966.293804 -1977.555080 -1820.788900 30794 gdb_30795 Cc1cc(oc1CO)C 2.84641 1.181970 0.877930 1.7334 81.17 -0.2056 0.0168 0.2224 1345.9621 0.158030 -423.066604 -423.056911 -423.055967 -423.101470 34.743 -1887.115346 -1897.919796 -1908.588704 -1759.483153 30795 gdb_30796 Cc1cc(c([nH]1)CO)N 2.17620 1.363830 0.865790 1.4717 82.84 -0.1673 0.0430 0.2103 1343.8917 0.159272 -419.237806 -419.227847 -419.226903 -419.272987 36.020 -1833.671032 -1844.307937 -1854.976845 -1705.876314 30796 gdb_30797 Cc1cc(c(o1)CO)N 3.02940 1.180140 0.887360 2.1120 77.97 -0.1840 0.0218 0.2058 1309.0875 0.147625 -439.113188 -439.103907 -439.102963 -439.147282 34.184 -1767.743054 -1777.916857 -1787.992769 -1646.003798 30797 gdb_30798 CC1=CC([O-])=C(C[NH3+])O1 3.77194 0.844860 0.695750 2.7796 82.50 -0.2384 -0.0656 0.1728 1628.5305 0.143362 -439.119910 -439.109006 -439.108062 -439.156541 37.776 -1771.961169 -1781.116526 -1791.192438 -1651.813904 30798 gdb_30799 Cc1cc(c([nH]1)CO)O 2.26515 1.315830 0.870310 2.3424 77.87 -0.1827 0.0353 0.2180 1324.1153 0.146900 -439.118923 -439.109122 -439.108177 -439.154131 35.127 -1771.341818 -1781.189317 -1791.264601 -1650.301607 30799 gdb_30800 Cc1cc(c(o1)CO)O 3.28134 1.171720 0.888880 1.6712 73.45 -0.1947 0.0185 0.2132 1282.7073 0.135530 -458.991828 -458.982989 -458.982045 -459.025485 32.555 -1703.859500 -1713.422110 -1722.905026 -1588.583587 30800 gdb_30801 Cc1c([nH]c(n1)C)CO 2.21216 1.373660 0.876710 3.5317 81.19 -0.2003 0.0326 0.2329 1339.4135 0.158849 -419.258944 -419.249062 -419.248118 -419.294387 34.883 -1846.935317 -1857.620540 -1868.289448 -1719.305007 30801 gdb_30802 Cc1c(oc(n1)C)CO 2.97461 1.195670 0.889800 1.5724 76.49 -0.2230 0.0065 0.2295 1311.4371 0.146677 -439.131816 -439.122338 -439.121393 -439.166593 33.523 -1779.432291 -1789.482476 -1799.557760 -1658.121624 30802 gdb_30803 Cc1[nH]c(c(n1)N)CO 2.29841 1.348920 0.881340 2.8060 78.37 -0.1769 0.0319 0.2088 1311.4826 0.148025 -435.306387 -435.296626 -435.295681 -435.342036 34.637 -1728.102055 -1737.974027 -1748.049311 -1606.978385 30803 gdb_30804 Cc1nc(c(o1)CO)N 3.08661 1.204730 0.906160 1.8039 73.55 -0.1933 0.0096 0.2029 1272.1450 0.136163 -455.181358 -455.172204 -455.171260 -455.215602 33.042 -1661.916171 -1671.280488 -1680.763404 -1546.648415 30804 gdb_30805 Cc1[nH]c(c(n1)O)CO 2.37505 1.313790 0.886680 1.9425 73.52 -0.1949 0.0226 0.2175 1290.4277 0.135986 -455.190252 -455.180845 -455.179900 -455.226164 33.364 -1667.497236 -1676.702793 -1686.185081 -1553.276165 30805 gdb_30806 Cc1nc(c(o1)CO)O 2.43001 1.326870 0.909810 1.8650 69.68 -0.2152 -0.0008 0.2144 1257.7912 0.123467 -475.060060 -475.051000 -475.050056 -475.094429 32.102 -1598.071523 -1606.606273 -1615.496193 -1489.619770 30806 gdb_30807 CCc1c(cc([nH]1)C)C 2.31455 1.249030 0.869850 1.6847 92.59 -0.1816 0.0504 0.2320 1430.7238 0.193518 -367.273431 -367.263003 -367.262059 -367.309363 37.666 -2140.963444 -2153.972961 -2166.420857 -1994.147673 30807 gdb_30808 CCc1c(cc(o1)C)C 2.17110 1.359230 0.890200 0.3547 88.41 -0.1970 0.0303 0.2273 1388.0827 0.181249 -387.147460 -387.137447 -387.136503 -387.182672 36.161 -2074.186446 -2086.567826 -2098.422726 -1933.656433 30808 gdb_30809 CCc1c(cc([nH]1)N)C 2.32141 1.262100 0.874200 1.4210 88.52 -0.1713 0.0560 0.2273 1393.5484 0.182677 -383.317732 -383.307450 -383.306506 -383.353367 37.372 -2020.158549 -2032.370502 -2044.225402 -1879.533782 30809 gdb_30810 CCc1c(cc(o1)N)C 2.18356 1.377210 0.895710 1.3751 85.11 -0.1737 0.0451 0.2189 1349.9505 0.170385 -403.193565 -403.183722 -403.182778 -403.228353 36.054 -1954.513577 -1966.112454 -1977.374358 -1820.094875 30810 gdb_30811 CCc1c(cc([nH]1)O)C 2.30909 1.274750 0.874330 0.7086 83.99 -0.1713 0.0627 0.2340 1366.7181 0.170053 -403.196567 -403.186501 -403.185556 -403.231810 36.683 -1956.397359 -1967.856301 -1979.117578 -1822.264173 30811 gdb_30812 CCc1c(nc(o1)C)C 2.23824 1.369460 0.904840 1.4619 83.87 -0.2154 0.0173 0.2327 1355.1744 0.169898 -403.213773 -403.203951 -403.203007 -403.248871 34.973 -1967.194279 -1978.806333 -1990.068237 -1832.970104 30812 gdb_30813 CCc1c(nc(o1)N)C 2.26589 1.385230 0.912040 1.6744 80.41 -0.1935 0.0368 0.2304 1315.9599 0.159330 -419.264849 -419.255368 -419.254424 -419.299248 34.706 -1850.640758 -1861.577612 -1872.246520 -1722.355328 30813 gdb_30814 CCc1c(nc([nH]1)O)C 2.37660 1.295760 0.890880 2.0019 79.49 -0.1899 0.0536 0.2435 1331.1888 0.159368 -419.269199 -419.259685 -419.258741 -419.303779 34.851 -1853.370422 -1864.286568 -1874.955476 -1725.198571 30814 gdb_30815 CCc1c(nc(o1)O)C 2.28463 1.384930 0.913970 0.8019 75.64 -0.2088 0.0316 0.2404 1292.0600 0.147213 -439.142638 -439.133515 -439.132571 -439.176836 33.177 -1786.223194 -1796.496144 -1806.572056 -1664.549199 30815 gdb_30816 CCc1c(cc([nH]1)C)N 2.39910 1.236980 0.870180 1.4584 89.02 -0.1677 0.0492 0.2170 1404.9252 0.182439 -383.316818 -383.306337 -383.305393 -383.352944 37.573 -2019.585006 -2031.672084 -2043.526984 -1879.268346 30816 gdb_30817 CCc1c(cc(o1)C)N 2.19037 1.369480 0.891080 1.3291 85.09 -0.1788 0.0329 0.2117 1359.5320 0.170322 -403.190920 -403.181021 -403.180077 -403.226002 35.996 -1952.853816 -1964.417552 -1975.679456 -1818.619601 30817 gdb_30818 CCc1c(cc([nH]1)N)N 2.40728 1.246760 0.873200 1.1337 84.91 -0.1619 0.0549 0.2168 1369.7847 0.171597 -399.361086 -399.350750 -399.349806 -399.396958 37.272 -1898.759403 -1910.048290 -1921.310194 -1764.660730 30818 gdb_30819 CCc1c(cc(o1)N)N 2.20620 1.385400 0.896320 0.7391 81.66 -0.1630 0.0500 0.2130 1321.9763 0.159466 -419.237447 -419.227725 -419.226781 -419.272089 35.887 -1833.445756 -1844.231381 -1854.900289 -1705.312811 30819 gdb_30820 CCc1c(cc([nH]1)O)N 2.35202 1.274830 0.875060 1.0937 80.44 -0.1570 0.0634 0.2204 1339.7694 0.158837 -419.239872 -419.229706 -419.228762 -419.275372 36.776 -1834.967465 -1845.474476 -1856.143384 -1707.372923 30820 gdb_30821 CCc1c(nc(o1)C)N 2.30615 1.356930 0.906690 1.4468 80.76 -0.1886 0.0182 0.2068 1328.6675 0.158994 -419.260325 -419.250586 -419.249641 -419.295479 34.783 -1847.801907 -1858.576864 -1869.245145 -1719.990246 30821 gdb_30822 CCc1c(nc(o1)N)N 2.32725 1.375540 0.912990 0.7342 77.11 -0.1743 0.0407 0.2150 1289.9368 0.148474 -435.311615 -435.302237 -435.301293 -435.345948 34.522 -1731.382672 -1741.494980 -1751.570892 -1609.433201 30822 gdb_30823 CCc1c(nc([nH]1)O)N 2.48494 1.274360 0.892120 1.6498 76.00 -0.1695 0.0541 0.2236 1305.9804 0.148408 -435.315698 -435.306180 -435.305236 -435.350284 34.758 -1733.944791 -1743.969248 -1754.045160 -1612.154080 30823 gdb_30824 CCc1c(nc(o1)O)N 2.34310 1.377500 0.915050 1.5902 72.37 -0.1857 0.0365 0.2222 1265.8304 0.136333 -455.189109 -455.180086 -455.179142 -455.223220 33.018 -1666.779993 -1676.226514 -1685.709430 -1551.428779 30824 gdb_30825 CCc1c(cc([nH]1)C)O 2.37646 1.255450 0.873550 1.6773 85.07 -0.1719 0.0486 0.2205 1380.6146 0.169909 -403.195900 -403.185670 -403.184726 -403.231499 36.759 -1955.978811 -1967.334841 -1978.596745 -1822.069018 30825 gdb_30826 CCc1c(cc(o1)C)O 2.24449 1.354560 0.894600 1.7314 81.10 -0.1877 0.0278 0.2155 1338.0548 0.157593 -423.068555 -423.058715 -423.057771 -423.103673 35.170 -1888.339616 -1899.051822 -1909.720730 -1760.865555 30826 gdb_30827 CCc1c(cc([nH]1)N)O 2.38151 1.266670 0.876420 2.1067 80.98 -0.1662 0.0546 0.2208 1345.7794 0.159007 -419.240130 -419.229997 -419.229053 -419.275608 36.471 -1835.129363 -1845.657081 -1856.325989 -1707.521015 30827 gdb_30828 CCc1c(cc(o1)N)O 2.26655 1.366720 0.899890 2.4617 77.60 -0.1693 0.0457 0.2151 1300.6028 0.146661 -439.115053 -439.105337 -439.104393 -439.149867 35.128 -1768.913358 -1778.814195 -1788.890107 -1647.625908 30828 gdb_30829 CCc1c(cc([nH]1)O)O 2.39891 1.270630 0.878690 1.8421 76.41 -0.1649 0.0651 0.2300 1317.1189 0.146267 -439.118701 -439.108722 -439.107778 -439.153797 35.885 -1771.202511 -1780.938313 -1791.014225 -1650.092019 30829 gdb_30830 CCc1c(nc([nH]1)C)O 2.43763 1.274460 0.889120 2.7690 80.75 -0.1835 0.0348 0.2183 1346.3535 0.159113 -419.267522 -419.257786 -419.256841 -419.302885 34.972 -1852.318089 -1863.094929 -1873.763209 -1724.637578 30830 gdb_30831 CCc1c(nc(o1)C)O 2.32203 1.363620 0.910480 0.9182 76.81 -0.2016 0.0118 0.2134 1305.5599 0.146702 -439.140569 -439.131166 -439.130221 -439.175312 33.571 -1784.924878 -1795.022125 -1805.097409 -1663.592875 30831 gdb_30832 CCc1c(nc([nH]1)N)O 2.46422 1.287360 0.895920 2.8698 76.85 -0.1712 0.0487 0.2200 1306.8813 0.148438 -435.315852 -435.306384 -435.305440 -435.350250 34.780 -1734.041428 -1744.097260 -1754.173172 -1612.132744 30832 gdb_30833 CCc1c(nc(o1)N)O 2.34953 1.379330 0.917070 2.0697 73.12 -0.1844 0.0362 0.2206 1267.0811 0.136159 -455.191896 -455.182835 -455.181890 -455.225833 33.360 -1668.528861 -1677.951536 -1687.433824 -1553.068460 30833 gdb_30834 CCc1c(nc([nH]1)O)O 2.46759 1.293760 0.895970 1.5553 72.02 -0.1783 0.0553 0.2337 1282.1446 0.136122 -455.196953 -455.187803 -455.186859 -455.231092 33.619 -1671.702174 -1681.069001 -1690.551917 -1556.368530 30834 gdb_30835 CCc1c(nc(o1)O)O 2.37034 1.378780 0.919160 1.1206 68.39 -0.1978 0.0313 0.2290 1243.3292 0.123998 -475.068854 -475.060132 -475.059188 -475.102594 31.845 -1603.589837 -1612.336685 -1621.226605 -1494.743381 30835 gdb_30836 Cc1cc([nH]c1NC)C 2.49748 1.245460 0.886680 1.1227 88.97 -0.1765 0.0543 0.2308 1387.2547 0.182258 -383.310875 -383.300553 -383.299609 -383.346453 37.099 -2015.855720 -2028.042572 -2039.897472 -1875.195185 30836 gdb_30837 Cc1cc(oc1NC)C 2.16743 1.435510 0.895780 1.1198 86.22 -0.1702 0.0418 0.2120 1349.1889 0.169880 -403.185531 -403.175501 -403.174557 -403.220822 35.780 -1949.472170 -1960.953702 -1972.215606 -1815.369104 30837 gdb_30838 Cc1cc(oc1NC)N 2.31802 1.378120 0.913080 1.6070 81.72 -0.1751 0.0436 0.2187 1307.7977 0.159032 -419.232455 -419.222733 -419.221788 -419.267033 35.505 -1830.313231 -1841.098856 -1851.767136 -1702.140125 30838 gdb_30839 Cc1cc([nH]c1NC)O 2.56162 1.248780 0.891530 0.2300 80.21 -0.1685 0.0645 0.2330 1323.6747 0.158728 -419.233652 -419.223676 -419.222732 -419.268752 36.144 -1831.064359 -1841.690597 -1852.359505 -1703.218813 30839 gdb_30840 Cc1cc(oc1NC)O 2.32037 1.381320 0.913000 1.6912 76.83 -0.1878 0.0389 0.2267 1283.8401 0.146473 -439.110735 -439.101234 -439.100290 -439.145111 34.487 -1766.203774 -1776.239526 -1786.315438 -1644.641476 30840 gdb_30841 Cc1c(oc(n1)C)NC 2.24824 1.435660 0.911520 2.1961 81.81 -0.1865 0.0269 0.2135 1316.7793 0.158511 -419.251070 -419.241224 -419.240280 -419.286278 34.603 -1841.994311 -1852.702125 -1863.371033 -1714.216536 30841 gdb_30842 Cc1c(oc(n1)N)NC 2.39444 1.390000 0.929530 2.3590 77.11 -0.1953 0.0353 0.2306 1274.5817 0.147937 -435.303285 -435.293894 -435.292950 -435.337500 34.215 -1726.155522 -1736.259672 -1746.335584 -1604.132005 30842 gdb_30843 Cc1c([nH]c(n1)O)NC 2.61632 1.274590 0.910710 1.7269 75.80 -0.1856 0.0553 0.2409 1287.1864 0.148052 -435.305753 -435.296294 -435.295350 -435.340315 34.321 -1727.704214 -1737.765694 -1747.841606 -1605.898442 30843 gdb_30844 Cc1c(oc(n1)O)NC 2.40776 1.392230 0.931120 0.8895 72.45 -0.2111 0.0297 0.2408 1250.9872 0.135779 -455.181527 -455.172481 -455.171537 -455.215558 32.700 -1662.022220 -1671.454308 -1680.937224 -1546.620805 30844 gdb_30845 Cc1cc(c(o1)NC)N 2.31845 1.377990 0.908470 0.9253 81.81 -0.1798 0.0325 0.2123 1316.6025 0.159304 -419.231236 -419.221605 -419.220661 -419.265724 35.204 -1829.548298 -1840.391026 -1851.059934 -1701.318716 30845 gdb_30846 CNc1c(cc(o1)N)N 2.34366 1.388390 0.913330 0.7787 78.53 -0.1638 0.0500 0.2138 1280.0663 0.148449 -435.278172 -435.268718 -435.267774 -435.312225 35.113 -1710.396889 -1720.461506 -1730.537418 -1588.271715 30846 gdb_30847 Cc1nc(c(o1)NC)N 2.29212 1.442570 0.915490 1.1989 78.16 -0.1835 0.0272 0.2107 1286.4591 0.148008 -435.297764 -435.288184 -435.287240 -435.332412 33.984 -1722.691045 -1732.676596 -1742.752508 -1600.939239 30847 gdb_30848 CNc1c(nc(o1)N)N 2.37205 1.430610 0.928030 0.6793 73.91 -0.1739 0.0448 0.2187 1246.7897 0.137481 -451.347182 -451.337930 -451.336985 -451.381233 33.615 -1605.097113 -1614.399307 -1623.881595 -1489.348058 30848 gdb_30849 CNc1c(nc([nH]1)O)N 2.80550 1.244060 0.910080 1.5667 72.21 -0.1697 0.0553 0.2250 1263.3005 0.137111 -451.352172 -451.342787 -451.341843 -451.386390 34.224 -1608.228383 -1617.447118 -1626.930034 -1492.584122 30849 gdb_30850 CNc1c(nc(o1)O)N 2.45550 1.394430 0.932110 1.3181 69.39 -0.1866 0.0381 0.2247 1223.9567 0.125271 -471.229558 -471.220811 -471.219867 -471.262994 32.322 -1543.557933 -1552.288466 -1561.178386 -1434.160524 30850 gdb_30851 Cc1cc(c([nH]1)NC)O 2.76286 1.210780 0.893980 0.9789 81.18 -0.1731 0.0516 0.2247 1336.3338 0.158785 -419.232453 -419.222375 -419.221431 -419.267941 36.046 -1830.311976 -1840.874208 -1851.543116 -1702.709903 30851 gdb_30852 Cc1cc(c(o1)NC)O 2.27844 1.408690 0.905010 0.8161 78.57 -0.1697 0.0363 0.2060 1296.9677 0.146370 -439.104898 -439.095157 -439.094213 -439.139899 34.621 -1762.541004 -1772.426153 -1782.502065 -1641.370899 30852 gdb_30853 CNc1c(cc([nH]1)N)O 2.75830 1.222330 0.898240 1.7759 77.09 -0.1655 0.0588 0.2243 1300.2171 0.147842 -435.276420 -435.266427 -435.265483 -435.311712 35.845 -1709.297493 -1719.023882 -1729.099794 -1587.949803 30853 gdb_30854 CNc1c(cc(o1)N)O 2.60071 1.298840 0.914670 2.2449 74.12 -0.1669 0.0482 0.2151 1266.1663 0.135142 -455.150636 -455.140881 -455.139937 -455.185945 34.801 -1642.637839 -1651.625023 -1661.107939 -1528.038381 30854 gdb_30855 CNc1c(cc([nH]1)O)O 2.81101 1.219100 0.897410 1.7206 72.46 -0.1656 0.0673 0.2329 1273.5635 0.135126 -455.154925 -455.145108 -455.144164 -455.189756 35.235 -1645.329226 -1654.277504 -1663.760420 -1530.429818 30855 gdb_30856 Cc1[nH]c(c(n1)O)NC 2.86880 1.226150 0.911680 1.9188 76.84 -0.1860 0.0372 0.2232 1300.7667 0.147965 -435.303620 -435.293996 -435.293052 -435.339072 34.256 -1726.365738 -1736.323678 -1746.399590 -1605.118449 30856 gdb_30857 Cc1nc(c(o1)NC)O 2.46579 1.363610 0.924950 0.5796 73.97 -0.1863 0.0166 0.2029 1267.8749 0.135251 -455.175969 -455.166529 -455.165585 -455.210811 33.256 -1658.534525 -1667.719374 -1677.202290 -1543.642020 30857 gdb_30858 CNc1c(nc([nH]1)N)O 2.88089 1.238430 0.916320 2.1611 73.01 -0.1725 0.0525 0.2250 1263.6092 0.137274 -451.351897 -451.342553 -451.341609 -451.386244 34.119 -1608.055818 -1617.300281 -1626.783197 -1492.492506 30858 gdb_30859 CNc1c(nc(o1)N)O 2.45216 1.390730 0.932930 2.5533 70.01 -0.1868 0.0363 0.2231 1228.9222 0.124730 -471.228730 -471.219773 -471.218829 -471.262429 32.910 -1543.038356 -1551.637112 -1560.527032 -1433.805982 30859 gdb_30860 CNc1c(nc([nH]1)O)O 2.92011 1.239130 0.918170 0.6740 68.15 -0.1806 0.0577 0.2382 1236.4979 0.124958 -471.233022 -471.224013 -471.223069 -471.267067 32.939 -1545.731625 -1554.297750 -1563.187670 -1436.716368 30860 gdb_30861 CNc1c(nc(o1)O)O 2.48087 1.386850 0.934800 0.7842 65.40 -0.2007 0.0310 0.2317 1205.6194 0.112577 -491.106135 -491.097533 -491.096589 -491.139596 31.379 -1478.379829 -1486.312797 -1494.609721 -1375.735671 30861 gdb_30862 Cc1cc([nH]c1OC)C 2.58116 1.263420 0.900810 1.9724 84.95 -0.1818 0.0534 0.2352 1350.6141 0.169496 -403.185183 -403.174980 -403.174036 -403.220661 36.187 -1949.253797 -1960.626770 -1971.888674 -1815.268075 30862 gdb_30863 Cc1cc(oc1OC)C 2.26252 1.437680 0.915570 1.1561 81.40 -0.1894 0.0345 0.2239 1311.1493 0.157341 -423.060780 -423.050945 -423.050001 -423.096058 34.619 -1883.460733 -1894.176077 -1904.844985 -1756.087074 30863 gdb_30864 Cc1cc([nH]c1OC)N 2.58412 1.277510 0.905870 2.2083 80.84 -0.1725 0.0578 0.2303 1313.1994 0.158672 -419.229203 -419.219159 -419.218215 -419.264385 35.866 -1828.272572 -1838.856139 -1849.525047 -1700.478481 30864 gdb_30865 Cc1cc(oc1OC)N 2.27575 1.445510 0.917970 1.8708 77.26 -0.1896 0.0340 0.2236 1278.5367 0.146247 -439.105398 -439.095598 -439.094654 -439.140793 34.377 -1762.854759 -1772.702885 -1782.778797 -1641.931892 30865 gdb_30866 Cc1cc([nH]c1OC)O 2.57509 1.287840 0.906790 1.3222 76.28 -0.1717 0.0667 0.2383 1285.8747 0.146006 -439.107586 -439.097743 -439.096799 -439.142383 35.221 -1764.227748 -1774.048892 -1784.124804 -1642.929631 30866 gdb_30867 Cc1c([nH]c(n1)C)OC 2.62942 1.285670 0.918090 3.3787 80.57 -0.1979 0.0410 0.2389 1315.3505 0.158135 -419.248770 -419.238787 -419.237843 -419.284254 34.889 -1840.551040 -1851.172885 -1861.841793 -1712.946458 30867 gdb_30868 Cc1c(oc(n1)C)OC 2.33762 1.442260 0.932390 2.2009 77.04 -0.2082 0.0191 0.2273 1278.6269 0.145894 -439.125198 -439.115536 -439.114592 -439.160358 33.467 -1775.279437 -1785.214159 -1795.290071 -1654.209105 30868 gdb_30869 Cc1c(oc(n1)N)OC 2.41117 1.436620 0.943380 1.8087 73.26 -0.1910 0.0388 0.2298 1239.0199 0.135481 -455.175605 -455.166360 -455.165416 -455.209777 33.101 -1658.306112 -1667.613325 -1677.096241 -1542.993175 30869 gdb_30870 Cc1c([nH]c(n1)O)OC 2.63679 1.312480 0.926580 2.2518 72.04 -0.1905 0.0573 0.2478 1249.6665 0.135299 -455.178983 -455.169665 -455.168721 -455.213291 33.373 -1660.425837 -1669.687242 -1679.170158 -1545.198242 30870 gdb_30871 Cc1c(oc(n1)O)OC 2.42533 1.439440 0.945210 1.3528 68.61 -0.2046 0.0349 0.2395 1215.1124 0.123279 -475.053464 -475.044557 -475.043613 -475.087430 31.662 -1593.932473 -1602.563232 -1611.453152 -1485.227834 30871 gdb_30872 Cc1cc(c([nH]1)OC)N 2.68380 1.258310 0.908150 1.1713 81.38 -0.1638 0.0546 0.2184 1318.0245 0.158578 -419.228278 -419.218118 -419.217174 -419.263902 36.074 -1827.692126 -1838.202902 -1848.871810 -1700.175395 30872 gdb_30873 Cc1cc(c(o1)OC)N 2.39245 1.396820 0.925150 0.1989 77.77 -0.1767 0.0349 0.2116 1280.1652 0.146651 -439.103307 -439.093722 -439.092778 -439.137917 34.296 -1761.542637 -1771.525678 -1781.601590 -1640.127176 30873 gdb_30874 COc1c(cc([nH]1)N)N 2.57889 1.292060 0.908960 1.8954 77.18 -0.1622 0.0610 0.2232 1285.4478 0.147583 -435.271200 -435.261122 -435.260177 -435.306646 35.806 -1706.021896 -1715.694947 -1725.770232 -1584.770842 30874 gdb_30875 COc1c(cc(o1)N)N 2.44449 1.397500 0.932350 1.4433 74.03 -0.1617 0.0526 0.2143 1242.4018 0.135691 -455.148667 -455.139181 -455.138237 -455.183046 34.242 -1641.402274 -1650.558258 -1660.041174 -1526.219232 30875 gdb_30876 COc1c(cc([nH]1)O)N 2.64332 1.289860 0.913930 0.5938 72.67 -0.1586 0.0676 0.2262 1253.5503 0.135229 -455.150466 -455.140773 -455.139829 -455.184905 35.009 -1642.531163 -1651.557252 -1661.040168 -1527.385771 30876 gdb_30877 Cc1[nH]c(c(n1)N)OC 3.02526 1.235250 0.917060 1.8419 77.22 -0.1779 0.0438 0.2217 1286.5492 0.147687 -435.295413 -435.285632 -435.284687 -435.330635 34.444 -1721.215771 -1731.075193 -1741.150477 -1599.824155 30877 gdb_30878 Cc1nc(c(o1)OC)N 2.41675 1.426010 0.938630 2.6335 73.79 -0.1844 0.0199 0.2042 1249.3039 0.135131 -455.169715 -455.160260 -455.159316 -455.204357 33.237 -1654.610084 -1663.785520 -1673.268436 -1539.592076 30878 gdb_30879 COc1c(nc(o1)N)N 2.47234 1.429410 0.946800 1.7485 69.90 -0.1722 0.0430 0.2151 1211.3512 0.124711 -471.220473 -471.211404 -471.210460 -471.254285 32.896 -1537.857014 -1546.385489 -1555.275409 -1428.695548 30879 gdb_30880 COc1c(nc([nH]1)O)N 2.64956 1.326670 0.931400 2.6366 68.66 -0.1685 0.0609 0.2294 1220.4471 0.124338 -471.223509 -471.214256 -471.213312 -471.257608 33.323 -1539.762131 -1548.175145 -1557.065065 -1430.780761 30880 gdb_30881 COc1c(nc(o1)O)N 2.49136 1.430570 0.948730 2.4219 65.30 -0.1832 0.0396 0.2228 1187.5482 0.112484 -491.098072 -491.089339 -491.088395 -491.131681 31.460 -1473.320223 -1481.170989 -1489.467913 -1370.768938 30881 gdb_30882 Cc1cc(c([nH]1)OC)O 2.61658 1.279170 0.908180 2.8579 77.18 -0.1746 0.0488 0.2234 1298.0775 0.146107 -439.105287 -439.095450 -439.094506 -439.140298 35.065 -1762.785105 -1772.610014 -1782.685926 -1641.621275 30882 gdb_30883 Cc1cc(c(o1)OC)O 2.39577 1.402420 0.924500 1.5645 73.58 -0.1858 0.0298 0.2156 1260.1642 0.134129 -458.979969 -458.970650 -458.969706 -459.014321 33.297 -1696.417871 -1705.679276 -1715.162192 -1581.578076 30883 gdb_30884 COc1c(cc([nH]1)N)O 2.61515 1.290910 0.910770 1.9715 72.93 -0.1709 0.0553 0.2262 1264.2119 0.135095 -455.149482 -455.139631 -455.138687 -455.184989 34.783 -1641.913694 -1650.840637 -1660.323553 -1527.438482 30884 gdb_30885 COc1c(cc(o1)N)O 2.44808 1.402680 0.931670 2.5559 69.90 -0.1686 0.0476 0.2162 1222.8230 0.123184 -475.025271 -475.016059 -475.015115 -475.059357 33.239 -1576.241112 -1584.680481 -1593.570401 -1467.611774 30885 gdb_30886 COc1c(cc([nH]1)O)O 2.62756 1.299590 0.914450 1.5778 68.55 -0.1668 0.0604 0.2272 1233.6666 0.122681 -475.027702 -475.018258 -475.017314 -475.061944 34.021 -1577.766586 -1586.060373 -1594.950293 -1469.235140 30886 gdb_30887 Cc1[nH]c(c(n1)O)OC 3.12653 1.232970 0.914500 2.1832 73.58 -0.1765 0.0394 0.2160 1267.4361 0.135186 -455.175138 -455.165625 -455.164681 -455.210003 33.570 -1658.013065 -1667.152106 -1676.635022 -1543.134992 30887 gdb_30888 Cc1nc(c(o1)OC)O 2.49090 1.401330 0.943920 1.8491 69.74 -0.1996 0.0118 0.2114 1229.4557 0.122645 -475.047852 -475.038632 -475.037688 -475.082529 32.092 -1590.410893 -1598.845241 -1607.735161 -1482.152413 30888 gdb_30889 COc1c(nc([nH]1)N)O 3.10614 1.248870 0.922550 1.9939 69.38 -0.1661 0.0526 0.2187 1228.4814 0.124417 -471.222543 -471.213207 -471.212263 -471.256884 33.396 -1539.155958 -1547.516888 -1556.406808 -1430.326444 30889 gdb_30890 COc1c(nc(o1)N)O 2.54346 1.408350 0.951680 2.1309 65.88 -0.1835 0.0362 0.2197 1191.2674 0.112105 -491.098825 -491.089922 -491.088978 -491.132755 31.873 -1473.792738 -1481.536826 -1489.833750 -1371.442882 30890 gdb_30891 COc1c(nc([nH]1)O)O 3.06933 1.259050 0.928110 1.4322 64.47 -0.1740 0.0602 0.2342 1200.1993 0.112030 -491.103509 -491.094482 -491.093538 -491.137691 32.264 -1476.731990 -1484.398267 -1492.695191 -1374.540267 30891 gdb_30892 COc1c(nc(o1)O)O 2.56295 1.409450 0.953690 1.7558 61.29 -0.1963 0.0319 0.2282 1167.4835 0.099870 -510.975804 -510.967233 -510.966289 -511.009505 30.430 -1408.866892 -1415.930760 -1423.634688 -1313.110901 30892 gdb_30893 c1c(c([nH]c1O)CO)N 2.32352 1.305760 0.877770 2.2913 73.78 -0.1695 0.0499 0.2195 1281.9230 0.136078 -455.163792 -455.154266 -455.153321 -455.198238 34.996 -1650.893348 -1660.024231 -1669.506520 -1535.752349 30893 gdb_30894 C(c1c(nc([nH]1)O)N)O 2.39375 1.336970 0.891170 1.5912 70.05 -0.1743 0.0422 0.2166 1248.9962 0.125191 -471.236631 -471.227562 -471.226618 -471.270846 33.160 -1547.996305 -1556.524779 -1565.414699 -1439.087725 30894 gdb_30895 c1c(c([nH]c1N)CO)N 2.28740 1.314480 0.876490 2.5893 78.75 -0.1646 0.0447 0.2094 1307.2288 0.148773 -435.285194 -435.275539 -435.274595 -435.319683 35.745 -1714.803257 -1724.741744 -1734.817656 -1592.951677 30895 gdb_30896 c1c(c(oc1N)CO)N 3.03479 1.193960 0.892510 3.4489 74.70 -0.1692 0.0364 0.2056 1269.5889 0.136729 -455.159914 -455.150785 -455.149841 -455.193662 34.126 -1648.459868 -1657.839872 -1667.322788 -1532.880868 30896 gdb_30897 c1c(c([nH]c1N)CO)O 2.35341 1.294020 0.876600 3.3743 74.15 -0.1719 0.0437 0.2157 1289.1348 0.135873 -455.163219 -455.153469 -455.152525 -455.198145 35.110 -1650.533785 -1659.524107 -1669.007023 -1535.693991 30897 gdb_30898 c1c(c(oc1N)CO)O 3.29949 1.185120 0.894590 2.8990 70.22 -0.1762 0.0335 0.2097 1242.2721 0.124675 -475.038587 -475.029910 -475.028965 -475.071860 32.458 -1584.597022 -1593.372108 -1602.261400 -1475.457519 30898 gdb_30899 C(c1c(nc(o1)N)N)O 3.10109 1.220630 0.913100 3.0652 69.98 -0.1800 0.0299 0.2099 1231.5017 0.125618 -471.232925 -471.224104 -471.223160 -471.266458 32.818 -1545.670756 -1554.354853 -1563.244773 -1436.334216 30899 gdb_30900 C(c1c(nc([nH]1)N)O)O 2.41040 1.323760 0.892980 2.6283 69.97 -0.1814 0.0366 0.2181 1251.8660 0.125530 -471.239358 -471.230403 -471.229458 -471.273106 33.106 -1549.707522 -1558.307532 -1567.196825 -1440.505895 30900 gdb_30901 C(c1c(nc(o1)N)O)O 2.46378 1.341180 0.916570 2.8759 66.23 -0.1970 0.0228 0.2198 1218.3078 0.112964 -491.112643 -491.103956 -491.103012 -491.146115 31.904 -1482.463657 -1490.343288 -1498.640212 -1379.826403 30901 gdb_30902 NC1=C(C[NH3+])OC([O-])=C1 3.62800 0.828050 0.688950 9.1141 80.47 -0.2186 -0.0395 0.1791 1600.6566 0.132933 -455.196384 -455.185660 -455.184715 -455.233768 37.370 -1671.345121 -1679.724249 -1689.206537 -1558.047744 30902 gdb_30903 NC1=CC([O-])=C(C[NH3+])O1 3.80829 0.856370 0.701900 4.8430 80.32 -0.2243 -0.0441 0.1802 1577.8180 0.132783 -455.178157 -455.167510 -455.166566 -455.214232 37.748 -1659.907515 -1668.334960 -1677.817876 -1545.788728 30903 gdb_30904 [NH3+]CC1=C(O)N=C([O-])O1 2.02183 1.215660 0.762230 3.4097 69.76 -0.2651 -0.0750 0.1901 1425.9945 0.109318 -491.132310 -491.122044 -491.121100 -491.168925 34.718 -1494.804877 -1501.693670 -1509.990594 -1394.139883 30904 gdb_30905 c1c(c([nH]c1O)CO)O 2.31525 1.319580 0.876800 3.3507 69.50 -0.1758 0.0485 0.2243 1261.5996 0.123377 -475.042058 -475.032602 -475.031658 -475.076545 34.167 -1586.775106 -1595.061362 -1603.951282 -1478.397399 30905 gdb_30906 C(c1c(nc([nH]1)O)O)O 2.43972 1.320350 0.895170 1.7748 65.06 -0.1903 0.0392 0.2296 1226.7387 0.113200 -491.119824 -491.111163 -491.110219 -491.153391 31.894 -1486.969799 -1494.865745 -1503.162669 -1384.392158 30906 gdb_30907 CCc1c(ccn1C)C 1.87207 1.752420 0.984750 1.8294 90.99 -0.1871 0.0490 0.2361 1285.3937 0.193779 -367.261739 -367.251502 -367.250558 -367.297347 36.919 -2133.626609 -2146.755980 -2159.203876 -1986.607525 30907 gdb_30908 CCc1c(ncn1C)C 1.93822 1.723230 0.990660 3.6623 86.45 -0.2026 0.0380 0.2406 1262.9637 0.182632 -383.325546 -383.315552 -383.314608 -383.360889 35.570 -2025.061904 -2037.454580 -2049.309480 -1884.253905 30908 gdb_30909 CCc1c(ccn1C)N 1.89101 1.764600 0.984890 1.5052 87.61 -0.1691 0.0479 0.2169 1258.2893 0.182746 -383.305680 -383.295454 -383.294509 -383.341314 36.823 -2012.595811 -2024.842904 -2036.697176 -1871.970416 30909 gdb_30910 CCc1c(ncn1C)N 1.95552 1.736310 0.990440 3.1189 83.23 -0.1791 0.0367 0.2158 1236.4357 0.171918 -399.373263 -399.363465 -399.362520 -399.408124 35.271 -1906.400580 -1918.027067 -1929.288343 -1771.667495 30910 gdb_30911 CCc1c(ccn1C)O 1.90847 1.767110 0.991770 1.5457 83.59 -0.1763 0.0483 0.2245 1233.9863 0.170271 -403.184730 -403.174769 -403.173824 -403.219902 35.940 -1948.969535 -1960.494366 -1971.755642 -1814.791796 30911 gdb_30912 CCc1c(ncn1C)O 1.98266 1.732800 0.997670 2.9756 79.17 -0.1881 0.0338 0.2218 1212.1004 0.159693 -419.254995 -419.245561 -419.244617 -419.289558 34.094 -1844.457284 -1855.423631 -1866.092539 -1716.274766 30912 gdb_30913 Cc1ccn(c1CO)C 2.06348 1.659000 0.986080 0.7937 84.23 -0.1993 0.0318 0.2311 1233.6545 0.170980 -403.185748 -403.176021 -403.175076 -403.220508 35.308 -1949.608340 -1961.280007 -1972.541284 -1815.172066 30913 gdb_30914 Cn1ccc(c1CO)N 2.08826 1.666700 0.989240 1.3067 81.12 -0.1775 0.0334 0.2109 1203.5429 0.159907 -419.229853 -419.220241 -419.219296 -419.264156 35.277 -1828.680453 -1839.535103 -1850.203384 -1700.334782 30914 gdb_30915 Cn1ccc(c1CO)O 2.08421 1.686490 0.993650 1.9929 76.68 -0.1880 0.0326 0.2206 1180.5032 0.147526 -439.109116 -439.099727 -439.098782 -439.143157 34.292 -1765.187837 -1775.293870 -1785.369154 -1643.415323 30915 gdb_30916 Cc1c(n(cn1)C)CO 2.12827 1.645120 0.994230 1.9787 79.55 -0.2147 0.0221 0.2368 1209.0873 0.159758 -419.249006 -419.239500 -419.238556 -419.283523 33.984 -1840.699133 -1851.620299 -1862.289207 -1712.487749 30916 gdb_30917 Cn1cnc(c1CO)N 2.15896 1.649310 0.996010 1.6957 76.55 -0.1872 0.0225 0.2097 1180.2392 0.148984 -435.296856 -435.287570 -435.286626 -435.330824 33.780 -1722.121267 -1732.291305 -1742.367217 -1599.942755 30917 gdb_30918 Cn1cnc(c1CO)O 2.16737 1.661420 1.001990 1.7741 72.17 -0.2001 0.0200 0.2201 1156.4323 0.136879 -455.178988 -455.170076 -455.169132 -455.212604 32.453 -1660.428975 -1669.945149 -1679.428065 -1544.767143 30918 gdb_30919 Cc1ccn(c1NC)C 1.90491 1.823640 1.006380 2.6137 87.76 -0.1847 0.0477 0.2325 1244.0900 0.182356 -383.298553 -383.288389 -383.287445 -383.333812 36.483 -2008.123554 -2020.409553 -2032.264453 -1867.262844 30919 gdb_30920 CNc1c(ccn1C)O 1.91855 1.871230 1.011830 0.5687 80.10 -0.1759 0.0491 0.2249 1192.7030 0.159026 -419.223044 -419.213118 -419.212174 -419.258481 35.352 -1824.407744 -1835.065357 -1845.734265 -1696.773668 30920 gdb_30921 CNc1c(ncn1C)O 1.94076 1.876770 1.017640 2.2384 75.57 -0.1885 0.0345 0.2231 1171.5412 0.148408 -435.292508 -435.283052 -435.282107 -435.327431 33.528 -1719.392858 -1729.456220 -1739.531504 -1597.813617 30921 gdb_30922 Cc1ccn(c1OC)C 1.95679 1.868860 1.023170 2.0203 83.73 -0.1869 0.0512 0.2380 1209.1842 0.169797 -403.175395 -403.165325 -403.164381 -403.210817 35.451 -1943.111739 -1954.568171 -1965.830075 -1809.090877 30922 gdb_30923 Cc1c(n(cn1)C)OC 1.99637 1.857950 1.029230 3.7391 79.30 -0.2029 0.0385 0.2414 1187.7552 0.158543 -419.237089 -419.227170 -419.226226 -419.272650 34.109 -1833.221108 -1843.883113 -1854.552021 -1705.664843 30923 gdb_30924 Cn1ccc(c1OC)N 1.96574 1.900310 1.029910 1.1933 80.22 -0.1664 0.0529 0.2194 1177.7239 0.158915 -419.218606 -419.208600 -419.207656 -419.254105 35.293 -1821.622859 -1832.230271 -1842.899179 -1694.027689 30924 gdb_30925 Cn1cnc(c1OC)N 2.06670 1.852570 1.025920 2.3134 75.89 -0.1804 0.0425 0.2230 1160.8177 0.148094 -435.284296 -435.274627 -435.273682 -435.319457 33.694 -1714.239754 -1724.169456 -1734.244741 -1592.809860 30925 gdb_30926 Cn1ccc(c1OC)O 1.98574 1.886040 1.030970 3.0249 75.93 -0.1791 0.0476 0.2266 1157.5273 0.146482 -439.095453 -439.085807 -439.084863 -439.130274 34.238 -1756.614182 -1766.558944 -1776.634856 -1635.331125 30926 gdb_30927 Cn1cnc(c1OC)O 2.11432 1.846340 1.020430 2.4444 72.12 -0.1807 0.0389 0.2196 1142.1780 0.135624 -455.164235 -455.154844 -455.153900 -455.199031 32.801 -1651.171334 -1660.386931 -1669.869847 -1536.249964 30927 gdb_30928 CC1=C(CN)NC(=N)O1 2.43007 1.313390 0.905390 2.5826 77.74 -0.1890 0.0277 0.2167 1290.6624 0.148281 -435.292559 -435.283205 -435.282261 -435.326789 34.181 -1719.424861 -1729.552228 -1739.628140 -1597.410756 30928 gdb_30929 CC1=C(CO)NC(=N)O1 2.31379 1.392010 0.903830 4.6845 74.84 -0.1875 0.0215 0.2090 1263.3807 0.135516 -455.170706 -455.161601 -455.160657 -455.204685 33.208 -1655.231945 -1664.627010 -1674.109926 -1539.797899 30929 gdb_30930 Cc1c([nH]c(=O)[nH]1)CO 2.28810 1.358670 0.891300 4.3400 73.06 -0.1925 0.0265 0.2190 1269.7045 0.136460 -455.207970 -455.198846 -455.197902 -455.242018 33.251 -1678.615440 -1687.998582 -1697.481498 -1563.224693 30930 gdb_30931 Cc1c([nH]c(=O)o1)CO 2.33658 1.369940 0.902790 4.5423 68.87 -0.2138 0.0137 0.2275 1243.5008 0.123957 -475.081678 -475.072860 -475.071916 -475.115535 31.801 -1611.637012 -1620.323619 -1629.213539 -1502.863975 30931 gdb_30932 CC1=C(CO)OC(=N)N1 3.03355 1.215300 0.895290 2.5860 74.11 -0.1892 0.0229 0.2121 1263.8838 0.135637 -455.170651 -455.161498 -455.160554 -455.204711 33.315 -1655.197432 -1664.562376 -1674.045292 -1539.814215 30932 gdb_30933 CC1=C(CO)OC(=N)O1 3.10451 1.233830 0.904550 3.2905 69.53 -0.2148 0.0151 0.2299 1236.8554 0.123443 -475.043203 -475.034519 -475.033575 -475.076850 31.539 -1587.493604 -1596.264297 -1605.154217 -1478.588789 30933 gdb_30934 Cc1c(oc(=O)[nH]1)CO 3.06220 1.212990 0.895230 4.0519 68.44 -0.2111 0.0178 0.2289 1241.1120 0.124042 -475.079633 -475.070833 -475.069889 -475.113363 31.830 -1610.353756 -1619.051659 -1627.941579 -1501.501025 30934 gdb_30935 Cc1c(oc(=O)o1)CO 3.12747 1.230860 0.904520 4.0647 64.31 -0.2360 0.0084 0.2444 1214.9887 0.111587 -494.952172 -494.943700 -494.942756 -494.985705 30.306 -1542.641770 -1550.656943 -1558.953867 -1440.402984 30935 gdb_30936 CCC1=C(C)NC(=N)O1 2.25427 1.397850 0.914490 3.7872 81.69 -0.1827 0.0377 0.2204 1308.7399 0.158611 -419.252607 -419.242935 -419.241991 -419.287478 34.929 -1842.958792 -1853.775793 -1864.444701 -1714.969547 30936 gdb_30937 CCc1c([nH]c(=O)[nH]1)C 2.33725 1.316900 0.893920 4.2353 80.00 -0.1830 0.0448 0.2278 1323.8798 0.159457 -419.286755 -419.277156 -419.276212 -419.321342 34.933 -1864.386970 -1875.249778 -1885.918686 -1736.219512 30937 gdb_30938 CCc1c([nH]c(=O)o1)C 2.26355 1.398620 0.916000 5.0598 76.10 -0.2048 0.0316 0.2365 1286.3309 0.147110 -439.161689 -439.152444 -439.151500 -439.195990 33.397 -1798.177868 -1808.374261 -1818.450173 -1676.568506 30938 gdb_30939 CCC1=C(C)OC(=N)N1 2.37366 1.331070 0.904990 3.8921 81.50 -0.1825 0.0371 0.2196 1319.7207 0.158607 -419.252074 -419.242409 -419.241465 -419.286896 34.921 -1842.624330 -1853.445723 -1864.114631 -1714.604337 30939 gdb_30940 CCC1=C(C)OC(=N)O1 2.29833 1.411740 0.927230 4.2830 77.25 -0.2092 0.0260 0.2351 1282.1896 0.146615 -439.125927 -439.116841 -439.115896 -439.160076 33.029 -1775.736891 -1786.033059 -1796.108343 -1654.032148 30940 gdb_30941 CCc1c(oc(=O)[nH]1)C 2.37956 1.330540 0.905220 5.2169 75.88 -0.2045 0.0310 0.2356 1297.8516 0.147027 -439.161198 -439.151914 -439.150970 -439.195597 33.439 -1797.869761 -1808.041682 -1818.117594 -1676.321895 30941 gdb_30942 CCc1c(oc(=O)o1)C 2.31167 1.408600 0.927880 5.1691 71.99 -0.2301 0.0190 0.2491 1261.0823 0.134782 -459.035113 -459.026244 -459.025299 -459.069139 31.783 -1731.021227 -1740.565011 -1750.047300 -1615.976865 30942 gdb_30943 CCc1c([nH]c(=O)[nH]1)N 2.35628 1.328800 0.897330 4.9297 76.18 -0.1761 0.0497 0.2258 1294.7417 0.148464 -435.329602 -435.320098 -435.319154 -435.364030 34.683 -1742.669677 -1752.702918 -1762.778830 -1620.779818 30943 gdb_30944 CCc1c([nH]c(=O)o1)N 2.28563 1.409630 0.918720 5.5625 72.50 -0.1958 0.0396 0.2354 1257.7170 0.136230 -455.204664 -455.195593 -455.194648 -455.238690 33.064 -1676.540896 -1685.957296 -1695.439584 -1561.136343 30944 gdb_30945 CCC1=C(N)OC(=N)N1 2.42247 1.332740 0.910390 3.1341 77.52 -0.1837 0.0369 0.2206 1290.6320 0.147821 -435.298473 -435.289012 -435.288068 -435.333009 34.512 -1723.135949 -1733.196173 -1743.272085 -1601.313862 30945 gdb_30946 CCC1=C(N)OC(=N)O1 2.34772 1.411410 0.933410 4.0292 73.36 -0.2109 0.0249 0.2358 1252.7184 0.135746 -455.171542 -455.162631 -455.161687 -455.205428 32.671 -1655.756543 -1665.273344 -1674.756260 -1540.264139 30946 gdb_30947 CCc1c(oc(=O)[nH]1)N 2.43455 1.330710 0.910880 4.2606 71.92 -0.2067 0.0304 0.2371 1268.5053 0.136232 -455.207592 -455.198517 -455.197573 -455.241657 33.021 -1678.378242 -1687.792132 -1697.275048 -1562.998162 30947 gdb_30948 CCc1c(oc(=O)o1)N 2.36270 1.407830 0.934060 4.5910 68.13 -0.2327 0.0177 0.2504 1231.6077 0.123874 -475.080912 -475.072207 -475.071263 -475.114688 31.452 -1611.156340 -1619.913856 -1628.803776 -1502.332475 30948 gdb_30949 CCC1=C(O)NC(=N)O1 2.32402 1.395840 0.921370 3.0461 73.90 -0.1887 0.0374 0.2261 1258.6053 0.135283 -455.170776 -455.161693 -455.160749 -455.204730 33.399 -1655.275871 -1664.684741 -1674.167657 -1539.826137 30949 gdb_30950 CCc1c([nH]c(=O)[nH]1)O 2.40712 1.317720 0.899640 3.7758 72.13 -0.1852 0.0440 0.2291 1274.7091 0.135573 -455.205937 -455.196555 -455.195611 -455.240278 33.908 -1677.339715 -1686.560959 -1696.043875 -1562.132827 30950 gdb_30951 CCC1=C(O)OC(=N)O1 2.40247 1.399410 0.934990 3.6371 69.66 -0.2072 0.0354 0.2426 1232.5883 0.122956 -475.046007 -475.037192 -475.036248 -475.079900 31.884 -1589.253139 -1597.941628 -1606.831548 -1480.502691 30951 gdb_30952 CCc1c(oc(=O)[nH]1)O 2.49941 1.317680 0.912060 3.8425 68.17 -0.1975 0.0440 0.2416 1249.1789 0.123208 -475.083124 -475.073955 -475.073011 -475.117531 32.474 -1612.544390 -1621.010742 -1629.900662 -1504.116483 30952 gdb_30953 CNC1=C(C)NC(=N)O1 2.37908 1.404770 0.933020 3.2936 78.26 -0.1839 0.0361 0.2200 1266.6497 0.147347 -435.291508 -435.281966 -435.281022 -435.326130 34.343 -1718.765349 -1728.774745 -1738.850657 -1596.997227 30953 gdb_30954 Cc1c(oc(=O)[nH]1)NC 2.38780 1.406430 0.934770 4.4072 72.65 -0.2068 0.0299 0.2367 1243.9000 0.135769 -455.200536 -455.191382 -455.190437 -455.234739 32.842 -1673.950539 -1683.314855 -1692.797144 -1558.657055 30954 gdb_30955 CNC1=C(C)OC(=N)N1 2.44321 1.366200 0.918510 4.4089 78.44 -0.1781 0.0437 0.2218 1278.4791 0.147769 -435.287759 -435.278419 -435.277475 -435.321957 34.060 -1716.412818 -1726.548970 -1736.624882 -1594.378632 30955 gdb_30956 CNC1=C(C)OC(=N)O1 2.41031 1.424490 0.945680 3.7823 73.93 -0.2106 0.0239 0.2345 1240.6133 0.135264 -455.164283 -455.155277 -455.154333 -455.198381 32.493 -1651.201455 -1660.658643 -1670.141559 -1535.842083 30956 gdb_30957 Cc1c([nH]c(=O)o1)NC 2.46897 1.356570 0.919400 5.7087 72.82 -0.1952 0.0364 0.2316 1257.0749 0.135841 -455.196859 -455.187686 -455.186742 -455.231092 32.851 -1671.643188 -1680.995582 -1690.478498 -1556.368530 30957 gdb_30958 Cc1c(oc(=O)o1)NC 2.42358 1.421130 0.945820 4.8813 68.64 -0.2324 0.0168 0.2492 1219.9112 0.123403 -475.073467 -475.064677 -475.063732 -475.107424 31.284 -1606.484536 -1615.188713 -1624.078006 -1497.774249 30958 gdb_30959 CNC1=C(N)NC(=N)O1 2.44681 1.399570 0.938160 3.8480 74.74 -0.1777 0.0488 0.2264 1237.0877 0.137092 -451.335986 -451.326937 -451.325993 -451.369724 33.555 -1598.071523 -1607.501100 -1616.984016 -1482.126057 30959 gdb_30960 CNc1c([nH]c(=O)o1)N 2.46146 1.399800 0.940650 4.9771 69.21 -0.1945 0.0423 0.2369 1213.9147 0.125193 -471.244872 -471.236004 -471.235060 -471.278543 32.336 -1553.167606 -1561.822210 -1570.712130 -1443.917662 30960 gdb_30961 CNC1=C(N)OC(=N)N1 2.46307 1.384340 0.921010 3.7390 74.65 -0.1761 0.0494 0.2254 1249.6297 0.137196 -451.335558 -451.326471 -451.325527 -451.369398 33.530 -1597.802949 -1607.208681 -1616.691597 -1481.921489 30961 gdb_30962 CNC1=C(N)OC(=N)O1 2.34684 1.488650 0.938880 4.4634 70.95 -0.1904 0.0437 0.2341 1214.9638 0.124868 -471.209884 -471.201149 -471.200205 -471.243460 32.016 -1531.212321 -1539.950384 -1548.840304 -1421.902764 30962 gdb_30963 CNc1c(oc(=O)[nH]1)N 2.47857 1.379330 0.921110 4.8931 69.13 -0.1920 0.0422 0.2342 1228.4953 0.125315 -471.244568 -471.235679 -471.234735 -471.278330 32.293 -1552.976843 -1561.618270 -1570.508190 -1443.784002 30963 gdb_30964 CNc1c(oc(=O)o1)N 2.36195 1.483680 0.938760 5.2516 65.80 -0.2046 0.0364 0.2410 1194.7207 0.112973 -491.119334 -491.110808 -491.109864 -491.152778 30.824 -1486.662320 -1494.642979 -1502.939903 -1384.007495 30964 gdb_30965 CNc1c([nH]c(=O)[nH]1)O 2.50810 1.340770 0.916280 4.2511 68.82 -0.1762 0.0462 0.2224 1232.1918 0.124399 -471.240476 -471.231185 -471.230241 -471.274727 33.350 -1550.409077 -1558.798244 -1567.688164 -1441.523087 30965 gdb_30966 CNc1c([nH]c(=O)o1)O 2.37669 1.441410 0.930450 5.2784 65.67 -0.1885 0.0378 0.2263 1200.2594 0.112073 -491.115175 -491.106298 -491.105353 -491.148972 31.840 -1484.052510 -1491.812914 -1500.109210 -1381.619196 30966 gdb_30967 CNC1=C(O)OC(=N)N1 2.55290 1.360760 0.929460 3.6188 70.32 -0.1780 0.0498 0.2278 1226.1172 0.124296 -471.207701 -471.198738 -471.197794 -471.241518 32.775 -1529.842469 -1538.437460 -1547.327380 -1420.684141 30967 gdb_30968 CNC1=C(O)OC(=N)O1 2.47738 1.420820 0.949090 2.9041 66.44 -0.2054 0.0398 0.2452 1196.0192 0.111311 -491.082848 -491.073911 -491.072966 -491.117081 31.610 -1463.767026 -1471.489780 -1479.786076 -1361.607306 30968 gdb_30969 CNc1c(oc(=O)[nH]1)O 2.63221 1.332710 0.931070 4.4981 64.79 -0.1936 0.0435 0.2372 1206.0503 0.112113 -491.117390 -491.108439 -491.107495 -491.151620 31.761 -1485.442442 -1493.156410 -1501.453334 -1383.280840 30969 gdb_30970 CNc1c(oc(=O)o1)O 2.43692 1.455830 0.946250 5.0466 61.69 -0.2074 0.0342 0.2416 1172.4381 0.099971 -510.990301 -510.981824 -510.980880 -511.023957 30.098 -1417.963890 -1425.086744 -1432.790672 -1322.179661 30970 gdb_30971 Cc1c([nH]c(=O)[nH]1)OC 2.53163 1.352850 0.927990 3.8932 72.61 -0.1846 0.0496 0.2341 1243.2984 0.135288 -455.196215 -455.186753 -455.185809 -455.230761 33.500 -1671.239072 -1680.410116 -1689.893032 -1556.160824 30971 gdb_30972 Cc1c(oc(=O)[nH]1)OC 2.35828 1.477120 0.943250 4.3665 69.13 -0.1998 0.0403 0.2401 1210.9587 0.123128 -475.073158 -475.064060 -475.063116 -475.107398 31.953 -1606.290636 -1614.801540 -1623.691460 -1497.757934 30972 gdb_30973 COC1=C(C)OC(=N)N1 2.52433 1.384350 0.938930 3.4279 74.29 -0.1874 0.0417 0.2291 1239.3506 0.134928 -455.160703 -455.151496 -455.150551 -455.194890 33.087 -1648.954973 -1658.286031 -1667.768320 -1533.651449 30973 gdb_30974 COC1=C(C)OC(=N)O1 2.39921 1.484430 0.955340 4.1571 70.29 -0.2068 0.0342 0.2410 1207.1059 0.122731 -475.036110 -475.027235 -475.026291 -475.070124 31.494 -1583.042682 -1591.693521 -1600.583441 -1474.368164 30974 gdb_30975 Cc1c([nH]c(=O)o1)OC 2.55534 1.372900 0.939550 4.9530 68.76 -0.2063 0.0352 0.2415 1218.3285 0.122970 -475.069592 -475.060521 -475.059577 -475.103858 31.915 -1604.052939 -1612.580786 -1621.470706 -1495.536552 30975 gdb_30976 Cc1c(oc(=O)o1)OC 2.39677 1.491820 0.955560 4.7097 65.25 -0.2247 0.0276 0.2522 1186.3487 0.110921 -494.945480 -494.936836 -494.935892 -494.979323 30.243 -1538.442480 -1546.349721 -1554.646645 -1436.398221 30976 gdb_30977 COC1=C(N)NC(=N)O1 2.42649 1.460770 0.951420 3.7155 70.61 -0.1771 0.0528 0.2299 1201.4714 0.124361 -471.205694 -471.196708 -471.195764 -471.239520 32.654 -1528.583059 -1537.163617 -1546.053537 -1419.430378 30977 gdb_30978 COc1c([nH]c(=O)[nH]1)N 2.58922 1.351720 0.934660 4.6623 68.78 -0.1782 0.0552 0.2334 1213.5115 0.124526 -471.238235 -471.229022 -471.228077 -471.272427 33.031 -1549.002829 -1557.440942 -1566.330235 -1440.079817 30978 gdb_30979 COc1c([nH]c(=O)o1)N 2.41937 1.469630 0.951350 4.7886 65.25 -0.1928 0.0460 0.2388 1180.1545 0.112345 -491.115026 -491.106141 -491.105197 -491.148928 31.542 -1483.959011 -1491.714395 -1500.011319 -1381.591585 30979 gdb_30980 COC1=C(N)OC(=N)O1 2.39062 1.513510 0.960670 3.2530 66.61 -0.2074 0.0337 0.2411 1178.2826 0.111763 -491.079988 -491.071265 -491.070321 -491.113849 31.209 -1461.972351 -1469.829391 -1478.126315 -1359.579197 30980 gdb_30981 COc1c(oc(=O)[nH]1)N 3.26696 1.265700 0.922090 4.9366 64.49 -0.1992 0.0462 0.2455 1194.6757 0.112649 -491.117174 -491.108442 -491.107497 -491.150969 31.371 -1485.306900 -1493.158293 -1501.454589 -1382.872331 30981 gdb_30982 COc1c(oc(=O)o1)N 2.41028 1.506170 0.960940 4.0155 61.50 -0.2265 0.0261 0.2525 1158.0475 0.099848 -510.989181 -510.980655 -510.979711 -511.022946 30.022 -1417.261079 -1424.353186 -1432.057114 -1321.545249 30982 gdb_30983 COc1c([nH]c(=O)[nH]1)O 2.63046 1.352220 0.938850 4.3212 64.42 -0.1801 0.0466 0.2268 1190.4494 0.111840 -491.113787 -491.104732 -491.103788 -491.147754 32.294 -1483.181527 -1490.830235 -1499.127159 -1380.854890 30983 gdb_30984 COC1=C(O)OC(=N)O1 2.48258 1.481290 0.967320 2.9181 62.64 -0.2084 0.0353 0.2437 1156.1400 0.099000 -510.953175 -510.944592 -510.943648 -510.986949 30.316 -1394.666990 -1401.723329 -1409.427257 -1298.956808 30984 gdb_30985 COc1c(oc(=O)[nH]1)O 2.81912 1.328680 0.952060 3.8592 60.88 -0.2033 0.0387 0.2419 1167.3700 0.099142 -510.988053 -510.979130 -510.978186 -511.023044 30.829 -1416.553249 -1423.396235 -1431.100163 -1321.606745 30985 gdb_30986 NC1=C(CO)NC(=N)O1 3.30001 1.202720 0.907230 3.5004 70.33 -0.1749 0.0336 0.2085 1227.2418 0.125115 -471.215864 -471.207112 -471.206167 -471.249183 32.671 -1534.964825 -1543.692220 -1552.581513 -1425.493998 30986 gdb_30987 C(c1c([nH]c(=O)[nH]1)N)O 3.28154 1.177660 0.890370 3.5670 68.84 -0.1757 0.0361 0.2118 1235.4297 0.125596 -471.250934 -471.241924 -471.240980 -471.284657 32.975 -1556.971566 -1565.537064 -1574.426984 -1447.754252 30987 gdb_30988 C(c1c(oc(=O)[nH]1)N)O 3.31763 1.199160 0.906750 4.4033 64.96 -0.1885 0.0294 0.2180 1205.6691 0.113045 -491.125924 -491.117181 -491.116237 -491.159560 31.608 -1490.797604 -1498.642094 -1506.939018 -1388.263261 30988 gdb_30989 NC1=C(CO)OC(=N)N1 3.21767 1.219420 0.906840 3.2099 70.38 -0.1802 0.0328 0.2130 1226.3311 0.125269 -471.216171 -471.207440 -471.206496 -471.249541 32.566 -1535.157470 -1543.898043 -1552.787963 -1425.718646 30989 gdb_30990 NC1=C(CO)OC(=N)O1 3.25530 1.241270 0.921740 4.0571 66.11 -0.1971 0.0270 0.2241 1197.7284 0.112858 -491.089333 -491.080937 -491.079993 -491.122511 31.034 -1467.836422 -1475.898658 -1484.195582 -1365.014680 30990 gdb_30991 C(c1c([nH]c(=O)o1)N)O 3.24768 1.216270 0.906500 4.6783 64.88 -0.1962 0.0281 0.2243 1204.1425 0.113441 -491.125039 -491.116524 -491.115580 -491.158294 31.291 -1490.242259 -1498.229821 -1506.526745 -1387.468835 30991 gdb_30992 C(c1c(oc(=O)o1)N)O 3.27720 1.238990 0.922420 4.6828 60.97 -0.2115 0.0214 0.2329 1175.5485 0.100994 -510.998714 -510.990526 -510.989582 -511.031774 29.824 -1423.243123 -1430.547328 -1438.251256 -1327.084899 30992 gdb_30993 NCC1=C(N)OC(=N)N1 3.29875 1.204850 0.906660 5.1055 74.33 -0.1667 0.0450 0.2116 1250.9577 0.138017 -451.338640 -451.329844 -451.328900 -451.371865 33.259 -1599.736932 -1609.325269 -1618.808185 -1483.469554 30993 gdb_30994 [NH3+]CC1=C(O)[N-]C(=N)O1 2.02642 1.217210 0.763480 2.2971 76.43 -0.2405 -0.0630 0.1775 1442.4014 0.121510 -471.229624 -471.219187 -471.218243 -471.266351 35.742 -1543.599349 -1551.269391 -1560.159311 -1436.267072 30994 gdb_30995 [NH3+]CC1=C([O-])NC(=O)O1 2.00417 1.209700 0.757370 1.2176 67.68 -0.2687 -0.0637 0.2050 1432.7796 0.109334 -491.155079 -491.144696 -491.143752 -491.192031 34.743 -1509.092629 -1515.908004 -1524.204928 -1408.639106 30995 gdb_30996 [NH3+]CC1=C([O-])OC(=O)O1 3.85210 0.896260 0.729880 3.8334 64.34 -0.2718 -0.0825 0.1893 1472.8974 0.097051 -511.027576 -511.017736 -511.016792 -511.063309 33.224 -1441.354288 -1447.621847 -1455.325775 -1346.873395 30996 gdb_30997 C(c1c([nH]c(=O)[nH]1)O)O 2.38602 1.343800 0.899110 3.8404 65.22 -0.1954 0.0270 0.2224 1219.8982 0.112556 -491.127119 -491.118217 -491.117273 -491.160975 32.216 -1491.547477 -1499.292193 -1507.589117 -1389.151186 30997 gdb_30998 OCC1=C(O)OC(=N)O1 2.42008 1.401920 0.932680 2.8125 62.24 -0.2164 0.0218 0.2382 1182.9336 0.099588 -510.964444 -510.955902 -510.954957 -510.998126 30.513 -1401.738389 -1408.820456 -1416.523756 -1305.970476 30998 gdb_30999 C(c1c(oc(=O)[nH]1)O)O 2.44176 1.354900 0.908840 3.1396 61.15 -0.2057 0.0294 0.2351 1195.3449 0.100151 -511.004307 -510.995568 -510.994624 -511.038345 30.861 -1426.752781 -1433.711228 -1441.415156 -1331.208260 30999 gdb_31000 CC1=C(C[NH3+])C=C([O-])O1 1.71878 1.086820 0.670920 2.2072 83.87 -0.2153 -0.0637 0.1516 1651.0187 0.140769 -439.109297 -439.097172 -439.096228 -439.148071 40.782 -1765.301416 -1773.690584 -1783.766496 -1646.498902 31000 gdb_31001 Cc1c(cc([nH]1)N)CO 2.41413 1.231640 0.858830 0.9538 81.89 -0.1752 0.0506 0.2258 1356.6405 0.159227 -419.236920 -419.226896 -419.225952 -419.272587 35.983 -1833.115059 -1843.711176 -1854.380084 -1705.625310 31001 gdb_31002 Cc1c(cc(o1)N)CO 2.45185 1.256860 0.867390 0.3857 78.15 -0.1763 0.0376 0.2139 1326.6595 0.146850 -439.111673 -439.102054 -439.101110 -439.146455 34.698 -1766.792378 -1776.754083 -1786.829995 -1645.484848 31002 gdb_31003 Cc1c(cc([nH]1)O)CO 2.40180 1.245060 0.857300 1.0794 77.27 -0.1748 0.0531 0.2279 1329.7991 0.146641 -439.115584 -439.105805 -439.104861 -439.150680 35.271 -1769.246565 -1779.107869 -1789.183781 -1648.136073 31003 gdb_31004 Cc1c(nc(o1)N)CO 3.15865 1.190420 0.889550 2.7767 72.61 -0.1988 0.0273 0.2260 1272.4730 0.136259 -455.184539 -455.175486 -455.174542 -455.218321 33.195 -1663.912277 -1673.339972 -1682.822888 -1548.354612 31004 gdb_31005 Cc1c(nc([nH]1)O)CO 3.06386 1.178380 0.883290 2.6466 71.86 -0.1961 0.0395 0.2356 1273.7132 0.136452 -455.190169 -455.181137 -455.180193 -455.223962 33.235 -1667.445153 -1676.886026 -1686.368942 -1551.894390 31005 gdb_31006 Cc1c(nc(o1)O)CO 3.17380 1.192380 0.890600 0.8655 67.81 -0.2144 0.0214 0.2358 1247.4437 0.124118 -475.062007 -475.053309 -475.052365 -475.095574 31.669 -1599.293283 -1608.055191 -1616.945111 -1490.338268 31006 gdb_31007 CC1=CC(C[NH3+])=C([O-])O1 3.61932 1.133510 0.886900 3.3989 77.17 -0.1755 0.0448 0.2203 1309.7464 0.148569 -439.120747 -439.112013 -439.111068 -439.154052 32.719 -1772.486394 -1783.003445 -1793.078730 -1650.252034 31007 gdb_31008 Cc1cc(c([nH]1)C)CO 2.52282 1.187640 0.861320 1.8589 85.93 -0.1863 0.0445 0.2308 1391.3402 0.170048 -403.192516 -403.182291 -403.181347 -403.229386 36.255 -1953.855321 -1965.214488 -1976.476392 -1820.743091 31008 gdb_31009 Cc1cc(c(o1)C)CO 2.42730 1.244270 0.862640 1.3798 81.55 -0.2008 0.0265 0.2273 1365.8414 0.157669 -423.065661 -423.055860 -423.054916 -423.100913 34.843 -1886.523605 -1897.260284 -1907.929192 -1759.133630 31009 gdb_31010 Cc1cc(c([nH]1)N)CO 3.24328 1.112700 0.865430 1.9372 81.46 -0.1733 0.0475 0.2208 1349.5851 0.160205 -419.243051 -419.233538 -419.232594 -419.277184 35.378 -1836.962316 -1847.879091 -1858.547999 -1708.509969 31010 gdb_31011 Cc1cc(c(o1)N)CO 3.34837 1.129320 0.880630 1.7246 77.75 -0.1754 0.0354 0.2107 1316.5389 0.147674 -439.117020 -439.107822 -439.106878 -439.150832 34.107 -1770.147668 -1780.373555 -1790.449467 -1648.231455 31011 gdb_31012 Cc1cc(c([nH]1)O)CO 3.49738 1.113720 0.871660 1.5459 76.93 -0.1724 0.0550 0.2273 1319.4241 0.148123 -439.124616 -439.115573 -439.114628 -439.158217 33.876 -1774.914227 -1785.237377 -1795.312662 -1652.865609 31012 gdb_31013 CC1=NC(C[NH3+])=C([O-])O1 3.79150 0.863630 0.709120 1.0644 77.40 -0.2517 -0.0701 0.1816 1589.4134 0.131983 -455.197796 -455.187024 -455.186080 -455.234408 36.688 -1672.231164 -1680.580171 -1690.063087 -1558.449349 31013 gdb_31014 Cc1c(nc([nH]1)C)CO 2.99330 1.165120 0.878520 3.8792 80.48 -0.2037 0.0298 0.2336 1340.7254 0.159283 -419.260218 -419.250514 -419.249570 -419.295125 34.772 -1847.734763 -1858.531683 -1869.200591 -1719.768108 31014 gdb_31015 Cc1c(nc(o1)C)CO 3.11699 1.174190 0.884400 1.7384 76.19 -0.2212 0.0090 0.2301 1314.2827 0.146755 -439.133624 -439.124205 -439.123261 -439.168203 33.481 -1780.566828 -1790.654035 -1800.729947 -1659.131913 31015 gdb_31016 Cc1nc(c(o1)N)CO 3.29088 1.180870 0.901820 2.3396 73.43 -0.1915 0.0221 0.2136 1273.7100 0.136197 -455.181439 -455.172387 -455.171443 -455.215278 32.980 -1661.966999 -1671.395322 -1680.878238 -1546.445102 31016 gdb_31017 Cc1[nH]c(c(n1)CO)O 3.43994 1.165480 0.895140 2.1423 72.56 -0.1879 0.0440 0.2319 1273.7908 0.136653 -455.187344 -455.178479 -455.177535 -455.220984 32.669 -1665.672440 -1675.218107 -1684.701023 -1550.025669 31017 gdb_31018 CCc1cc([nH]c1C)C 2.44498 1.194550 0.860820 1.8489 92.55 -0.1818 0.0497 0.2315 1443.1306 0.193576 -367.273496 -367.263108 -367.262164 -367.309269 37.613 -2141.004232 -2154.038849 -2166.486745 -1994.088688 31018 gdb_31019 CCc1cc([nH]c1C)N 2.44532 1.206920 0.863190 1.5619 88.46 -0.1719 0.0560 0.2280 1407.0898 0.182631 -383.317788 -383.307499 -383.306555 -383.353548 37.360 -2020.193689 -2032.401250 -2044.256150 -1879.647361 31019 gdb_31020 CCc1cc([nH]c1C)O 2.45693 1.212170 0.865160 0.8340 83.80 -0.1713 0.0624 0.2337 1377.9381 0.170075 -403.196553 -403.186526 -403.185581 -403.231686 36.648 -1956.388574 -1967.871989 -1979.133266 -1822.186362 31020 gdb_31021 CCc1c([nH]c(n1)O)C 2.30225 1.333080 0.894600 2.0793 79.54 -0.1905 0.0537 0.2441 1325.7395 0.159438 -419.269632 -419.260153 -419.259209 -419.304114 34.800 -1853.642133 -1864.580243 -1875.249151 -1725.408787 31021 gdb_31022 CCc1cc(oc1C)C 2.46945 1.213860 0.870070 0.3131 88.28 -0.1970 0.0297 0.2267 1415.6547 0.181163 -387.147165 -387.137135 -387.136190 -387.182589 36.161 -2074.001331 -2086.372044 -2098.226316 -1933.604350 31022 gdb_31023 CCc1c(oc(n1)C)C 2.33317 1.317970 0.896850 1.4115 83.87 -0.2158 0.0168 0.2326 1365.1663 0.169823 -403.213944 -403.204099 -403.203155 -403.249157 34.978 -1967.301583 -1978.899205 -1990.161109 -1833.149572 31023 gdb_31024 CCc1cc(oc1C)N 2.48387 1.229550 0.874860 1.3256 84.83 -0.1735 0.0442 0.2178 1375.9211 0.170294 -403.193150 -403.183275 -403.182331 -403.228153 36.056 -1954.253161 -1965.831957 -1977.093861 -1819.969373 31024 gdb_31025 CCc1c(oc(n1)N)C 2.35464 1.337720 0.904450 1.7055 80.32 -0.1938 0.0362 0.2300 1324.1897 0.159343 -419.264869 -419.255387 -419.254443 -419.299290 34.682 -1850.653308 -1861.589535 -1872.258443 -1722.381683 31025 gdb_31026 CCc1c(oc(n1)O)C 2.37054 1.337280 0.905860 2.8909 75.55 -0.2096 0.0291 0.2386 1300.6625 0.146840 -439.139524 -439.130275 -439.129331 -439.173827 33.452 -1784.269131 -1794.463014 -1804.538926 -1662.661024 31026 gdb_31027 CCc1cc([nH]c1N)C 2.47112 1.200330 0.862700 0.9805 88.09 -0.1829 0.0540 0.2369 1416.1521 0.182606 -383.318716 -383.308360 -383.307416 -383.354861 37.260 -2020.776018 -2032.941535 -2044.796435 -1880.471281 31027 gdb_31028 CCc1cc([nH]c1N)O 2.48352 1.218090 0.867020 0.3221 79.30 -0.1725 0.0640 0.2364 1350.9866 0.159153 -419.241361 -419.231419 -419.230475 -419.276526 36.317 -1835.901826 -1846.549399 -1857.218307 -1708.097068 31028 gdb_31029 CCc1c([nH]c(n1)O)N 2.33665 1.335260 0.898350 1.5466 74.99 -0.1919 0.0544 0.2463 1297.2494 0.148405 -435.313870 -435.304385 -435.303441 -435.348663 34.525 -1732.797705 -1742.842869 -1752.918781 -1611.136888 31029 gdb_31030 CCc1cc(oc1N)C 2.61788 1.193670 0.876860 1.2936 85.14 -0.1731 0.0423 0.2153 1386.2204 0.170241 -403.192641 -403.182740 -403.181796 -403.227835 35.955 -1953.933759 -1965.496240 -1976.758144 -1819.769825 31030 gdb_31031 CCc1c(oc(n1)C)N 2.36212 1.328960 0.898150 2.1672 80.88 -0.1904 0.0267 0.2171 1336.8434 0.158815 -419.258251 -419.248504 -419.247559 -419.293315 34.826 -1846.500453 -1857.270390 -1867.938671 -1718.632317 31031 gdb_31032 CCc1cc(oc1N)N 2.52307 1.235830 0.879650 1.8980 80.88 -0.1752 0.0435 0.2188 1347.0897 0.159481 -419.239275 -419.229618 -419.228674 -419.273853 35.694 -1834.592843 -1845.419255 -1856.088163 -1706.419737 31032 gdb_31033 CCc1c(oc(n1)N)N 2.39641 1.341870 0.910890 2.6556 76.42 -0.1957 0.0352 0.2310 1294.1488 0.148473 -435.310384 -435.301110 -435.300165 -435.344428 34.366 -1730.610209 -1740.787777 -1750.863062 -1608.479387 31033 gdb_31034 CCc1cc(oc1N)O 2.53991 1.235570 0.880560 1.9141 75.97 -0.1879 0.0389 0.2268 1321.8176 0.146926 -439.117456 -439.108022 -439.107078 -439.151830 34.685 -1770.421262 -1780.499057 -1790.574969 -1648.857709 31034 gdb_31035 CCc1c(oc(n1)O)N 2.41794 1.338880 0.911590 3.6493 71.68 -0.2119 0.0278 0.2397 1271.2241 0.135967 -455.185090 -455.176064 -455.175120 -455.218988 33.153 -1664.258034 -1673.702672 -1683.185588 -1548.773161 31035 gdb_31036 CCc1cc([nH]c1O)C 2.52995 1.194760 0.864780 0.6745 84.42 -0.1702 0.0576 0.2278 1394.8055 0.169997 -403.196670 -403.186609 -403.185665 -403.231824 36.617 -1956.461993 -1967.924072 -1979.185976 -1822.272958 31036 gdb_31037 CCc1c([nH]c(n1)C)O 2.34675 1.311210 0.890680 2.3260 80.24 -0.1863 0.0478 0.2341 1342.0376 0.158699 -419.260746 -419.250943 -419.249999 -419.295761 35.272 -1848.066088 -1858.800885 -1869.469793 -1720.167204 31037 gdb_31038 CCc1cc([nH]c1O)N 2.54544 1.200900 0.867720 0.6119 79.85 -0.1677 0.0586 0.2264 1359.5531 0.158960 -419.240373 -419.230299 -419.229355 -419.276038 36.325 -1835.281847 -1845.846589 -1856.515497 -1707.790844 31038 gdb_31039 CCc1cc([nH]c1O)O 2.54120 1.211340 0.868050 0.5403 75.33 -0.1608 0.0578 0.2187 1330.7576 0.146216 -439.118055 -439.108126 -439.107182 -439.153057 35.860 -1770.797140 -1780.564318 -1790.640230 -1649.627662 31039 gdb_31040 CCc1c([nH]c(n1)O)O 2.37699 1.330360 0.898490 1.2467 71.36 -0.1797 0.0525 0.2322 1277.0949 0.135684 -455.189846 -455.180554 -455.179610 -455.224089 33.887 -1667.242467 -1676.520188 -1686.003104 -1551.974084 31040 gdb_31041 CCc1cc(oc1O)N 2.60349 1.213260 0.879500 1.8802 76.32 -0.1858 0.0372 0.2230 1333.1555 0.146646 -439.115839 -439.106185 -439.105240 -439.150768 34.803 -1769.406580 -1779.346323 -1789.421607 -1648.191294 31041 gdb_31042 Cc1cc(c([nH]1)C)NC 2.28194 1.315030 0.848720 1.4309 89.99 -0.1584 0.0517 0.2101 1410.7195 0.182088 -383.309625 -383.299227 -383.298282 -383.345282 37.365 -2015.071334 -2027.210495 -2039.064768 -1874.460372 31042 gdb_31043 Cc1c(nc([nH]1)C)NC 2.17660 1.436690 0.881220 2.8421 85.81 -0.1649 0.0406 0.2055 1355.4754 0.170750 -399.377948 -399.367654 -399.366710 -399.413999 36.105 -1909.340460 -1920.655702 -1931.917606 -1775.354110 31043 gdb_31044 Cc1c(cc([nH]1)N)NC 2.30533 1.320040 0.852620 0.6357 85.64 -0.1559 0.0566 0.2125 1374.9622 0.171248 -399.353873 -399.343599 -399.342654 -399.389375 37.014 -1894.233180 -1905.560973 -1916.822249 -1759.902329 31044 gdb_31045 Cc1c(cc([nH]1)O)NC 2.31236 1.328030 0.853800 0.8381 81.11 -0.1521 0.0654 0.2175 1346.8435 0.158567 -419.232373 -419.222271 -419.221327 -419.267483 36.462 -1830.261775 -1840.808947 -1851.477855 -1702.422504 31045 gdb_31046 Cc1c(nc([nH]1)O)NC 2.24081 1.433840 0.893880 1.8368 77.21 -0.1626 0.0612 0.2238 1290.4417 0.147872 -435.307917 -435.298257 -435.297313 -435.342773 34.620 -1729.062144 -1738.997494 -1749.073406 -1607.440860 31046 gdb_31047 Cc1cc(c(o1)C)NC 2.39829 1.292840 0.865660 1.1226 85.93 -0.1742 0.0337 0.2079 1382.2043 0.169722 -403.183244 -403.173151 -403.172207 -403.218983 35.808 -1948.037057 -1959.479056 -1970.740960 -1814.215115 31047 gdb_31048 Cc1c(nc(o1)C)NC 2.27212 1.413640 0.894630 1.4252 81.84 -0.1810 0.0202 0.2013 1330.2380 0.158382 -419.252456 -419.242487 -419.241543 -419.288038 34.671 -1842.864039 -1853.494669 -1864.163577 -1715.320952 31048 gdb_31049 Cc1c(cc(o1)N)NC 2.42184 1.306870 0.871360 1.9506 82.36 -0.1600 0.0504 0.2104 1342.7242 0.158921 -419.229388 -419.219487 -419.218543 -419.264513 35.695 -1828.388661 -1839.061962 -1849.730870 -1700.558803 31049 gdb_31050 Cc1c(nc(o1)N)NC 2.30189 1.431060 0.903540 0.8633 78.11 -0.1694 0.0431 0.2125 1289.5262 0.147986 -435.303592 -435.294034 -435.293090 -435.338179 34.334 -1726.348168 -1736.347523 -1746.423435 -1604.558083 31050 gdb_31051 Cc1c(nc(o1)O)NC 2.31707 1.430350 0.903570 2.6537 73.44 -0.1797 0.0373 0.2170 1267.3891 0.135524 -455.178465 -455.169150 -455.168206 -455.212924 33.094 -1660.100787 -1669.364075 -1678.846991 -1544.967946 31051 gdb_31052 CNc1c([nH]c(n1)O)N 2.30848 1.422860 0.900010 2.6567 73.36 -0.1624 0.0614 0.2238 1260.2204 0.137303 -451.352830 -451.343572 -451.342628 -451.386697 34.120 -1608.641284 -1617.939713 -1627.422629 -1492.776768 31052 gdb_31053 Cc1cc(c(o1)N)NC 2.47232 1.288940 0.871970 0.7254 81.97 -0.1734 0.0331 0.2064 1351.5762 0.159281 -419.231203 -419.221512 -419.220568 -419.265825 35.214 -1829.527590 -1840.332667 -1851.001575 -1701.382094 31053 gdb_31054 Cc1nc(c(o1)N)NC 2.33811 1.406000 0.901430 1.8777 77.86 -0.1809 0.0200 0.2009 1299.6429 0.147922 -435.299437 -435.289890 -435.288946 -435.334038 34.103 -1723.740868 -1733.747126 -1743.823038 -1601.959568 31054 gdb_31055 CNc1cc(oc1N)N 2.49496 1.302850 0.877360 1.9733 78.46 -0.1597 0.0503 0.2100 1312.3623 0.148497 -435.277586 -435.268106 -435.267162 -435.311736 35.083 -1710.029168 -1720.077470 -1730.153382 -1587.964863 31055 gdb_31056 CNc1c(oc(n1)N)N 2.36041 1.427320 0.909780 1.8066 74.25 -0.1693 0.0434 0.2127 1258.9962 0.137553 -451.351165 -451.342032 -451.341087 -451.384906 33.749 -1607.596482 -1616.973349 -1626.455637 -1491.652899 31056 gdb_31057 CNc1c(oc(n1)O)N 2.37590 1.426010 0.909630 3.2412 69.63 -0.1796 0.0377 0.2173 1237.1122 0.125065 -471.226214 -471.217326 -471.216382 -471.259817 32.538 -1541.459543 -1550.101597 -1558.991517 -1432.166928 31057 gdb_31058 Cc1cc(c([nH]1)O)NC 2.36416 1.306230 0.856290 1.0018 81.49 -0.1579 0.0549 0.2127 1359.4691 0.158561 -419.231032 -419.220946 -419.220002 -419.266382 36.215 -1829.420286 -1839.977497 -1850.646405 -1701.731617 31058 gdb_31059 Cc1[nH]c(c(n1)NC)O 2.52191 1.318310 0.912770 1.5176 76.73 -0.1862 0.0465 0.2327 1294.1582 0.148174 -435.301214 -435.291813 -435.290868 -435.335607 34.039 -1724.855951 -1734.953826 -1745.029110 -1602.944130 31059 gdb_31060 CNc1cc([nH]c1O)N 2.39439 1.308950 0.860930 1.1336 77.28 -0.1549 0.0571 0.2121 1323.5605 0.147754 -435.274959 -435.265026 -435.264082 -435.310193 35.825 -1708.380702 -1718.144742 -1728.220654 -1586.996616 31060 gdb_31061 CNc1c([nH]c(n1)N)O 2.54083 1.332010 0.919310 1.5406 72.69 -0.1739 0.0588 0.2327 1255.8826 0.137524 -451.348763 -451.339596 -451.338651 -451.382585 33.760 -1606.089205 -1615.444737 -1624.927025 -1490.196451 31061 gdb_31062 CNc1cc([nH]c1O)O 2.42851 1.304380 0.864640 0.5126 72.75 -0.1542 0.0620 0.2162 1295.0454 0.135245 -455.152863 -455.143215 -455.142271 -455.187345 35.101 -1644.035302 -1653.089629 -1662.572545 -1528.916893 31062 gdb_31063 CNc1c([nH]c(n1)O)O 2.29724 1.436160 0.899430 1.4359 68.81 -0.1638 0.0564 0.2202 1239.3251 0.124628 -471.226893 -471.217773 -471.216828 -471.260782 33.243 -1541.885622 -1550.382094 -1559.271386 -1432.772474 31063 gdb_31064 Cc1cc(c(o1)O)NC 2.51405 1.284380 0.875550 0.5963 77.69 -0.1736 0.0338 0.2074 1329.5892 0.146466 -439.105451 -439.095832 -439.094888 -439.140298 34.447 -1762.888017 -1772.849722 -1782.925634 -1641.621275 31064 gdb_31065 CNc1cc(oc1O)N 2.52479 1.302100 0.880290 1.0378 73.88 -0.1602 0.0494 0.2096 1290.5867 0.135755 -455.150727 -455.141344 -455.140400 -455.185026 34.225 -1642.694943 -1651.915560 -1661.398476 -1527.461700 31065 gdb_31066 CNc1c(oc(n1)N)O 2.38155 1.428330 0.912010 1.0004 69.78 -0.1700 0.0414 0.2114 1237.1401 0.124788 -471.222977 -471.213954 -471.213010 -471.256782 32.864 -1539.428297 -1547.985637 -1556.875557 -1430.262438 31066 gdb_31067 CNc1c(oc(n1)O)O 2.39510 1.428920 0.912370 2.4043 65.21 -0.1805 0.0364 0.2169 1214.7657 0.112288 -491.097668 -491.088885 -491.087941 -491.131326 31.663 -1473.066710 -1480.886099 -1489.183023 -1370.546172 31067 gdb_31068 Cc1cc(c([nH]1)C)OC 2.34448 1.333990 0.864040 1.4827 86.04 -0.1689 0.0486 0.2175 1373.0308 0.169585 -403.186055 -403.175810 -403.174866 -403.221839 36.201 -1949.800985 -1961.147603 -1972.409507 -1816.007281 31068 gdb_31069 Cc1c(nc([nH]1)C)OC 2.23724 1.458120 0.897640 2.6039 81.82 -0.1788 0.0360 0.2147 1318.1470 0.158420 -419.256008 -419.245977 -419.245033 -419.291881 34.799 -1845.092951 -1855.684675 -1866.353583 -1717.732469 31069 gdb_31070 Cc1c(cc([nH]1)N)OC 2.36820 1.338890 0.868010 1.6124 81.69 -0.1659 0.0532 0.2190 1337.6740 0.158730 -419.230259 -419.220124 -419.219180 -419.265993 35.840 -1828.935221 -1839.461685 -1850.130593 -1701.487516 31070 gdb_31071 Cc1c(nc([nH]1)N)OC 2.25160 1.478800 0.904370 2.6495 77.95 -0.1671 0.0495 0.2166 1279.5925 0.147794 -435.304100 -435.294365 -435.293421 -435.339025 34.558 -1726.666942 -1736.555229 -1746.631141 -1605.088956 31071 gdb_31072 Cc1c(cc([nH]1)O)OC 2.37582 1.347720 0.869330 1.4805 77.24 -0.1612 0.0652 0.2264 1309.2962 0.146110 -439.108566 -439.098671 -439.097727 -439.143613 35.271 -1764.842707 -1774.631220 -1784.707132 -1643.701467 31072 gdb_31073 Cc1c(nc([nH]1)O)OC 2.26511 1.482540 0.906240 1.3243 73.08 -0.1736 0.0559 0.2296 1253.9094 0.135526 -455.185322 -455.175931 -455.174987 -455.220002 33.374 -1664.403617 -1673.619214 -1683.102130 -1549.409455 31073 gdb_31074 Cc1cc(c(o1)C)OC 2.40801 1.339700 0.874960 1.5070 82.01 -0.1842 0.0277 0.2119 1345.8869 0.157267 -423.058243 -423.048400 -423.047456 -423.093535 34.655 -1881.868743 -1892.579067 -1903.247975 -1754.503869 31074 gdb_31075 Cc1c(nc(o1)C)OC 2.29589 1.461010 0.908050 0.5158 77.80 -0.1958 0.0133 0.2091 1292.7211 0.145970 -439.128789 -439.119062 -439.118118 -439.164250 33.434 -1777.532822 -1787.426756 -1797.502668 -1656.651370 31075 gdb_31076 Cc1c(cc(o1)N)OC 2.42837 1.355720 0.880600 2.2354 78.45 -0.1659 0.0452 0.2112 1306.9128 0.146383 -439.104400 -439.094694 -439.093750 -439.139349 34.588 -1762.228505 -1772.135617 -1782.211529 -1641.025769 31076 gdb_31077 Cc1c(nc(o1)N)OC 2.31651 1.484520 0.915930 1.7304 74.07 -0.1793 0.0367 0.2160 1252.8946 0.135453 -455.179767 -455.170381 -455.169436 -455.214540 33.188 -1660.917804 -1670.136539 -1679.618827 -1545.982001 31077 gdb_31078 Cc1c(nc(o1)O)OC 2.32097 1.490170 0.917960 1.2412 69.28 -0.1920 0.0319 0.2239 1228.8301 0.123294 -475.056949 -475.047916 -475.046972 -475.091520 31.683 -1596.119342 -1604.671035 -1613.560955 -1487.794346 31078 gdb_31079 Cc1cc(c([nH]1)N)OC 2.37269 1.337230 0.868490 0.5239 81.29 -0.1709 0.0530 0.2239 1343.8453 0.158879 -419.230312 -419.220240 -419.219296 -419.265759 35.735 -1828.968479 -1839.534476 -1850.203384 -1701.340679 31079 gdb_31080 Cc1[nH]c(c(n1)OC)N 2.25607 1.463950 0.902100 1.5488 77.02 -0.1811 0.0399 0.2211 1288.8593 0.147715 -435.299722 -435.289871 -435.288926 -435.335228 34.353 -1723.919708 -1733.735203 -1743.810488 -1602.706304 31080 gdb_31081 COc1cc([nH]c1N)N 2.39688 1.342990 0.872550 1.3771 77.04 -0.1657 0.0588 0.2246 1308.2408 0.148008 -435.274162 -435.264215 -435.263271 -435.309401 35.445 -1707.880578 -1717.635833 -1727.711745 -1586.499629 31081 gdb_31082 COc1c([nH]c(n1)N)N 2.27040 1.484930 0.908830 1.6525 73.12 -0.1684 0.0544 0.2227 1250.3756 0.137071 -451.347726 -451.338188 -451.337244 -451.382219 34.157 -1605.438478 -1614.561204 -1624.044120 -1489.966782 31082 gdb_31083 COc1cc([nH]c1N)O 2.40376 1.351040 0.873720 1.4745 72.53 -0.1628 0.0696 0.2324 1280.4090 0.135408 -455.152422 -455.142746 -455.141801 -455.186969 34.840 -1643.758570 -1652.795328 -1662.277616 -1528.680950 31083 gdb_31084 COc1c([nH]c(n1)O)N 2.28472 1.488630 0.910890 0.2027 68.39 -0.1757 0.0600 0.2357 1224.7053 0.124742 -471.228988 -471.219779 -471.218835 -471.263237 32.996 -1543.200253 -1551.640877 -1560.530797 -1434.313009 31084 gdb_31085 Cc1cc(c(o1)N)OC 2.66640 1.271750 0.899100 0.5583 78.11 -0.1739 0.0371 0.2110 1308.3368 0.146432 -439.101933 -439.092293 -439.091348 -439.136810 34.326 -1760.680440 -1770.628968 -1780.704252 -1639.432523 31085 gdb_31086 Cc1nc(c(o1)N)OC 2.31015 1.473280 0.914340 1.5583 73.74 -0.1981 0.0128 0.2109 1262.6527 0.134991 -455.171502 -455.161995 -455.161051 -455.206369 33.217 -1655.731442 -1664.874248 -1674.357164 -1540.854625 31086 gdb_31087 COc1cc(oc1N)N 2.44166 1.366750 0.886330 2.4182 74.46 -0.1676 0.0449 0.2125 1277.5736 0.135539 -455.147566 -455.138161 -455.137217 -455.181769 34.297 -1640.711387 -1649.918199 -1659.401115 -1525.417903 31087 gdb_31088 COc1c(oc(n1)N)N 2.33078 1.496990 0.922200 2.4441 70.16 -0.1812 0.0367 0.2179 1222.9329 0.124591 -471.223152 -471.214071 -471.213127 -471.257127 32.929 -1539.538111 -1548.059055 -1556.948975 -1430.478929 31088 gdb_31089 COc1c(oc(n1)O)N 2.34999 1.494070 0.923310 2.4690 65.56 -0.1944 0.0303 0.2247 1200.5220 0.112148 -491.098179 -491.089378 -491.088434 -491.131921 31.667 -1473.387367 -1481.195461 -1489.492385 -1370.919540 31089 gdb_31090 Cc1cc(c([nH]1)O)OC 2.64066 1.258620 0.889470 1.0936 77.10 -0.1686 0.0582 0.2269 1314.7795 0.146299 -439.106807 -439.097064 -439.096120 -439.141608 34.958 -1763.738919 -1773.622813 -1783.698725 -1642.443312 31090 gdb_31091 Cc1[nH]c(c(n1)OC)O 2.31132 1.451780 0.901770 1.4294 73.45 -0.1689 0.0432 0.2121 1267.8802 0.134796 -455.174539 -455.164738 -455.163794 -455.211560 33.847 -1657.637187 -1666.595506 -1676.078422 -1544.112024 31091 gdb_31092 COc1cc([nH]c1O)N 2.67364 1.260410 0.893440 1.3805 72.46 -0.1697 0.0596 0.2293 1279.9790 0.135324 -455.150637 -455.140931 -455.139987 -455.185836 34.602 -1642.638467 -1651.656399 -1661.139315 -1527.969982 31092 gdb_31093 COc1c([nH]c(n1)N)O 2.43673 1.413610 0.919980 2.1692 69.13 -0.1671 0.0542 0.2213 1226.8474 0.124388 -471.221559 -471.212230 -471.211286 -471.255817 33.381 -1538.538489 -1546.903811 -1555.793731 -1429.656892 31093 gdb_31094 COc1cc([nH]c1O)O 2.68090 1.268560 0.895470 1.3051 68.04 -0.1604 0.0693 0.2297 1250.4084 0.122479 -475.027858 -475.018242 -475.017298 -475.062382 34.267 -1577.864478 -1586.050333 -1594.940253 -1469.509989 31094 gdb_31095 COc1c([nH]c(n1)O)O 2.46284 1.412800 0.923490 0.9709 64.27 -0.1729 0.0652 0.2381 1200.1722 0.112039 -491.102395 -491.093390 -491.092446 -491.136263 32.317 -1476.032945 -1483.713028 -1492.009952 -1373.644184 31095 gdb_31096 Cc1cc(c(o1)O)OC 3.39816 1.188400 0.892360 1.4519 73.23 -0.1854 0.0320 0.2174 1285.5102 0.133784 -458.978043 -458.968613 -458.967668 -459.012761 33.476 -1695.209288 -1704.401040 -1713.883329 -1580.599162 31096 gdb_31097 COc1cc(oc1O)N 2.48257 1.361330 0.887610 2.3514 70.03 -0.1671 0.0451 0.2122 1256.8403 0.122784 -475.022106 -475.012756 -475.011812 -475.056618 33.397 -1574.255046 -1582.607818 -1591.497738 -1465.893027 31097 gdb_31098 COc1c(oc(n1)N)O 2.36519 1.490710 0.923210 1.7713 65.81 -0.1807 0.0359 0.2165 1202.1551 0.111892 -491.096316 -491.087324 -491.086380 -491.130686 31.949 -1472.218318 -1479.906558 -1488.203482 -1370.144566 31098 gdb_31099 c1c(c([nH]c1O)N)CO 3.27239 1.123350 0.870510 1.5973 72.44 -0.1661 0.0530 0.2191 1282.9545 0.136665 -455.164819 -455.155615 -455.154671 -455.198485 34.420 -1651.537800 -1660.870741 -1670.353657 -1535.907344 31099 gdb_31100 C(c1c([nH]c(n1)O)N)O 3.29092 1.176730 0.889360 2.6007 68.09 -0.1779 0.0493 0.2272 1239.2503 0.125849 -471.235051 -471.226312 -471.225368 -471.268264 32.754 -1547.004840 -1555.740393 -1564.630313 -1437.467497 31100 gdb_31101 C(c1c(oc(n1)O)N)O 3.35464 1.197340 0.906140 1.8268 64.39 -0.1886 0.0342 0.2228 1208.7629 0.113503 -491.107867 -491.099465 -491.098521 -491.140882 31.205 -1479.466674 -1487.525145 -1495.822069 -1376.542648 31101 gdb_31102 c1c(c([nH]c1N)N)CO 3.30705 1.114770 0.867120 2.2540 77.04 -0.1643 0.0548 0.2190 1313.4561 0.149210 -435.286038 -435.276547 -435.275603 -435.320312 35.199 -1715.332875 -1725.374274 -1735.450186 -1593.346380 31102 gdb_31103 c1c(c(oc1N)N)CO 2.48351 1.259000 0.873400 3.1066 73.63 -0.1822 0.0334 0.2156 1294.9824 0.136258 -455.160259 -455.150901 -455.149957 -455.194528 34.291 -1648.676359 -1657.912663 -1667.395579 -1533.424291 31103 gdb_31104 c1c(c([nH]c1N)O)CO 3.53050 1.117230 0.875020 1.8796 72.33 -0.1711 0.0579 0.2290 1283.2738 0.137120 -455.168230 -455.159192 -455.158248 -455.202241 33.567 -1653.678233 -1663.115341 -1672.598257 -1538.264267 31104 gdb_31105 c1c(c(oc1N)O)CO 2.56837 1.231990 0.874260 3.6836 69.10 -0.1964 0.0301 0.2265 1280.4840 0.123479 -475.037000 -475.027724 -475.026780 -475.071446 33.357 -1583.601165 -1592.000373 -1600.890293 -1475.197730 31105 gdb_31106 C(c1c(oc(n1)N)N)O 3.33609 1.194860 0.904620 3.3495 69.17 -0.1769 0.0386 0.2155 1234.3808 0.125650 -471.229851 -471.221069 -471.220124 -471.263163 32.657 -1543.741793 -1552.450363 -1561.339656 -1434.266573 31106 gdb_31107 NC1=C(C[NH3+])C=C([O-])O1 3.60952 0.755540 0.627440 7.6132 81.01 -0.1929 -0.0247 0.1682 1721.4313 0.130704 -455.183607 -455.171828 -455.170884 -455.223069 39.789 -1663.327439 -1671.044544 -1680.527460 -1551.334025 31107 gdb_31108 C(c1c(oc(n1)O)N)N 3.22538 1.189790 0.893400 4.7740 67.16 -0.2152 0.0211 0.2363 1246.4433 0.125542 -471.224390 -471.215567 -471.214623 -471.258093 32.445 -1540.314967 -1548.997809 -1557.887729 -1431.085103 31108 gdb_31109 NC1=CC(C[NH3+])=C([O-])O1 3.78166 0.838420 0.689100 3.6947 80.59 -0.1993 -0.0490 0.1504 1609.7769 0.132540 -455.185056 -455.174211 -455.173266 -455.221717 37.933 -1664.236699 -1672.539898 -1682.022187 -1550.485633 31109 gdb_31110 NC1=NC(C[NH3+])=C([O-])O1 3.83700 0.865680 0.709170 2.8671 74.88 -0.2258 -0.0549 0.1708 1553.3212 0.121365 -471.256713 -471.246129 -471.245185 -471.293028 36.636 -1560.597940 -1568.175739 -1577.065659 -1453.007130 31110 gdb_31111 [NH3+]CC1=C([O-])OC(O)=C1 3.80736 0.838560 0.689700 1.3769 74.41 -0.2139 -0.0584 0.1555 1581.5574 0.120079 -475.061133 -475.050524 -475.049580 -475.097644 36.604 -1598.744840 -1606.307578 -1615.197498 -1491.637211 31111 gdb_31112 [NH3+]CC1=C([O-])OC(O)=N1 1.97939 1.209580 0.753760 2.6739 69.03 -0.2473 -0.0672 0.1801 1439.1284 0.109105 -491.128171 -491.117961 -491.117017 -491.164393 34.976 -1492.207617 -1499.131551 -1507.428475 -1391.296012 31112 gdb_31113 c1c(c([nH]c1O)O)CO 3.54782 1.123150 0.874930 1.9593 67.81 -0.1631 0.0577 0.2208 1253.6561 0.124430 -475.045498 -475.036668 -475.035724 -475.078768 33.080 -1588.933737 -1597.612814 -1606.502734 -1479.792351 31113 gdb_31114 C(c1c([nH]c(n1)O)O)O 3.49059 1.180450 0.901170 1.2513 63.58 -0.1812 0.0522 0.2334 1207.0701 0.113693 -491.115928 -491.107624 -491.106680 -491.148728 31.268 -1484.525024 -1492.644991 -1500.941915 -1381.466084 31114 gdb_31115 CC1=C(C[NH3+])C([O-])=CO1 2.34200 1.542110 0.966040 3.8633 76.03 -0.1888 0.0284 0.2172 1205.5501 0.148553 -439.113465 -439.104657 -439.103712 -439.146919 33.012 -1767.916874 -1778.387489 -1788.462773 -1645.776012 31115 gdb_31116 Cc1c(c(c[nH]1)N)CO 2.14315 1.589420 0.964280 3.2115 80.52 -0.1711 0.0459 0.2170 1226.3211 0.160109 -419.239978 -419.230380 -419.229436 -419.274141 35.835 -1835.033981 -1845.897417 -1856.566325 -1706.600459 31116 gdb_31117 Cc1c(c(co1)N)CO 2.19424 1.580130 0.969730 1.3925 76.12 -0.1881 0.0257 0.2138 1205.9030 0.147893 -439.111349 -439.102187 -439.101243 -439.145087 34.168 -1766.589065 -1776.837542 -1786.913454 -1644.626415 31117 gdb_31118 Cc1c(c(c[nH]1)O)CO 2.27101 1.557480 0.962220 3.5528 76.19 -0.1821 0.0402 0.2223 1204.1706 0.148060 -439.119976 -439.110836 -439.109892 -439.153748 34.150 -1772.002585 -1782.264867 -1792.340779 -1650.061271 31118 gdb_31119 Cc1c(c(co1)O)CO 2.33087 1.546830 0.967330 2.6094 71.94 -0.1996 0.0189 0.2185 1184.2351 0.135745 -458.989975 -458.981219 -458.980275 -459.023431 32.531 -1702.696726 -1712.311419 -1721.794335 -1587.294683 31119 gdb_31120 Cc1c[nH]c(c1CO)C 2.00392 1.623030 0.948320 2.6633 83.71 -0.1931 0.0401 0.2331 1266.4358 0.170756 -403.193088 -403.183209 -403.182264 -403.227757 36.116 -1954.214256 -1965.790542 -1977.051818 -1819.720879 31120 gdb_31121 Cc1c[nH]c(c1CO)N 2.13270 1.598940 0.953050 2.5703 80.05 -0.1699 0.0531 0.2229 1232.4108 0.160164 -419.239990 -419.230456 -419.229512 -419.273929 35.701 -1835.041511 -1845.945108 -1856.614016 -1706.467427 31121 gdb_31122 Cc1c[nH]c(c1CO)O 2.25446 1.575210 0.957930 1.3730 75.26 -0.1768 0.0554 0.2321 1206.1488 0.148107 -439.122595 -439.113549 -439.112605 -439.156108 34.015 -1773.646031 -1783.967299 -1794.043211 -1651.542192 31122 gdb_31123 Cc1coc(c1CO)C 2.04126 1.619310 0.945430 1.2441 79.25 -0.2086 0.0197 0.2284 1250.7078 0.158211 -423.063397 -423.053783 -423.052839 -423.098081 34.695 -1885.102924 -1895.956948 -1906.625856 -1757.356525 31123 gdb_31124 Cc1coc(c1CO)N 2.13794 1.616760 0.961250 1.5724 75.90 -0.1801 0.0377 0.2178 1210.9794 0.147815 -439.113357 -439.104199 -439.103255 -439.147011 34.201 -1767.849103 -1778.100090 -1788.176002 -1645.833743 31124 gdb_31125 CC1=COC([O-])=C1C[NH3+] 2.29316 1.581290 0.962630 3.8312 75.03 -0.1809 0.0473 0.2282 1206.9799 0.148642 -439.117062 -439.108342 -439.107398 -439.150301 32.801 -1770.174024 -1780.699860 -1790.775772 -1647.898247 31125 gdb_31126 CCc1c(c[nH]c1C)C 1.83707 1.698480 0.956150 1.7101 90.80 -0.1863 0.0527 0.2391 1314.5442 0.193569 -367.271002 -367.260628 -367.259684 -367.306559 37.711 -2139.439225 -2152.482627 -2164.930523 -1992.388138 31126 gdb_31127 CCc1c([nH]cc1N)C 1.94837 1.656420 0.964040 1.8457 87.39 -0.1692 0.0556 0.2247 1280.1940 0.182657 -383.314914 -383.304620 -383.303676 -383.350426 37.655 -2018.390229 -2030.594651 -2042.449551 -1877.688278 31127 gdb_31128 CCc1c([nH]cc1O)C 1.93403 1.672690 0.966020 2.0227 83.13 -0.1789 0.0500 0.2289 1259.3109 0.169859 -403.192917 -403.182698 -403.181753 -403.228636 36.810 -1954.106952 -1965.469885 -1976.731161 -1820.272460 31128 gdb_31129 CCc1c(coc1C)C 1.88365 1.675690 0.959860 0.8028 86.36 -0.2024 0.0305 0.2329 1296.0327 0.181331 -387.142633 -387.132654 -387.131709 -387.177662 36.163 -2071.157460 -2083.560176 -2095.414448 -1930.512613 31129 gdb_31130 CCc1c(occ1N)C 1.92010 1.683670 0.966680 1.4569 83.01 -0.1862 0.0346 0.2208 1263.6549 0.170387 -403.186787 -403.176898 -403.175954 -403.221676 36.066 -1950.260321 -1961.830332 -1973.092236 -1815.904997 31130 gdb_31131 CCc1c(c[nH]c1N)C 1.86226 1.698450 0.958680 1.0864 86.52 -0.1848 0.0575 0.2422 1286.4369 0.182718 -383.316234 -383.305968 -383.305024 -383.351690 37.329 -2019.218540 -2031.440533 -2043.295433 -1878.481449 31131 gdb_31132 CCc1c(c[nH]c1N)N 1.97321 1.659220 0.966840 1.3747 83.04 -0.1705 0.0592 0.2298 1251.5981 0.171871 -399.360185 -399.350074 -399.349130 -399.395179 37.214 -1898.194017 -1909.624094 -1920.885998 -1763.544391 31132 gdb_31133 CCc1c(c[nH]c1N)O 1.95779 1.675370 0.968730 2.1036 78.86 -0.1797 0.0528 0.2325 1231.0796 0.159218 -419.237930 -419.227973 -419.227029 -419.272826 36.331 -1833.748843 -1844.387003 -1855.055911 -1705.775285 31133 gdb_31134 CCc1c(coc1N)C 1.89648 1.694720 0.964220 0.4969 82.49 -0.1993 0.0319 0.2312 1266.8835 0.170339 -403.188838 -403.178885 -403.177941 -403.224069 35.879 -1951.547342 -1963.077193 -1974.339097 -1817.406626 31134 gdb_31135 CCc1c(coc1N)N 1.92649 1.706270 0.968100 2.0046 79.38 -0.1709 0.0478 0.2187 1236.0938 0.159257 -419.233287 -419.223334 -419.222389 -419.268624 36.072 -1830.835319 -1841.475989 -1852.144269 -1703.138492 31135 gdb_31136 CCc1c(coc1N)O 1.95426 1.703540 0.976760 2.8367 75.38 -0.1752 0.0466 0.2218 1209.4408 0.146683 -439.110148 -439.100451 -439.099507 -439.145192 35.094 -1765.835426 -1775.748186 -1785.824098 -1644.692304 31136 gdb_31137 CCc1c(c[nH]c1O)C 1.86886 1.708920 0.961300 0.6697 82.45 -0.1745 0.0554 0.2299 1263.7768 0.169954 -403.194574 -403.184501 -403.183556 -403.229545 36.778 -1955.146734 -1966.601283 -1977.862560 -1820.842865 31137 gdb_31138 CCc1c(c[nH]c1O)N 1.98571 1.667160 0.969780 1.0507 78.92 -0.1635 0.0560 0.2196 1228.2523 0.159008 -419.238570 -419.228551 -419.227607 -419.273153 36.771 -1834.150449 -1844.749703 -1855.418611 -1705.980480 31138 gdb_31139 CCc1c(c[nH]c1O)O 1.97947 1.676920 0.971730 1.9251 74.76 -0.1710 0.0448 0.2158 1207.7498 0.146139 -439.116010 -439.106007 -439.105063 -439.150985 35.973 -1769.513884 -1779.234626 -1789.310538 -1648.327464 31139 gdb_31140 Cc1c[nH]c(c1NC)C 1.84148 1.796530 0.978620 1.2548 87.42 -0.1805 0.0541 0.2347 1270.4341 0.182308 -383.307001 -383.296684 -383.295739 -383.342554 37.131 -2013.424750 -2025.614740 -2037.469012 -1872.748527 31140 gdb_31141 Cc1c(c(c[nH]1)N)NC 1.86154 1.813560 0.982790 1.9580 83.93 -0.1741 0.0566 0.2306 1240.5337 0.171423 -399.350774 -399.340577 -399.339633 -399.385758 37.018 -1892.288530 -1903.664641 -1914.926545 -1757.632629 31141 gdb_31142 Cc1c(c(c[nH]1)O)NC 1.92249 1.782090 0.990710 2.4065 79.79 -0.1817 0.0527 0.2344 1215.2984 0.158847 -419.228733 -419.218707 -419.217763 -419.264098 36.170 -1827.977643 -1838.572505 -1849.241413 -1700.298386 31142 gdb_31143 Cc1coc(c1NC)C 1.85271 1.803230 0.981180 1.4326 83.14 -0.1926 0.0314 0.2240 1253.0207 0.169943 -403.177786 -403.167768 -403.166824 -403.213311 35.628 -1944.612113 -1956.101175 -1967.363079 -1810.655884 31143 gdb_31144 Cc1c(c(co1)N)NC 2.01953 1.712020 0.988840 2.1399 79.69 -0.1872 0.0351 0.2223 1219.0696 0.159332 -419.221383 -419.211746 -419.210802 -419.255582 35.424 -1823.365451 -1834.204414 -1844.873322 -1694.954520 31144 gdb_31145 Cc1coc(c1NC)N 1.92126 1.776150 0.985890 1.5341 79.69 -0.1763 0.0451 0.2214 1222.4922 0.159314 -419.225186 -419.215513 -419.214569 -419.259720 35.282 -1825.751868 -1836.568241 -1847.237149 -1697.551152 31145 gdb_31146 CNc1c(coc1N)N 2.01766 1.748880 0.994360 2.6778 76.18 -0.1687 0.0525 0.2212 1187.6658 0.148568 -435.269384 -435.259932 -435.258988 -435.303299 35.189 -1704.882340 -1714.948212 -1725.024124 -1582.670569 31146 gdb_31147 Cc1c[nH]c(c1NC)O 1.92594 1.769780 0.980090 0.3871 79.08 -0.1736 0.0668 0.2404 1220.5991 0.159417 -419.233092 -419.223440 -419.222496 -419.267415 35.523 -1830.712954 -1841.542505 -1852.211413 -1702.379834 31147 gdb_31148 CNc1c(c[nH]c1O)N 1.99293 1.764140 0.990710 1.5059 75.45 -0.1628 0.0657 0.2286 1184.8908 0.148463 -435.276795 -435.267180 -435.266236 -435.310802 35.585 -1709.532809 -1719.496397 -1729.572309 -1587.378769 31148 gdb_31149 CNc1c(c[nH]c1O)O 2.00352 1.771880 0.993370 1.3311 71.46 -0.1713 0.0674 0.2387 1164.0290 0.135887 -455.155167 -455.145725 -455.144781 -455.189115 34.654 -1645.481083 -1654.664677 -1664.147593 -1530.027584 31149 gdb_31150 Cc1coc(c1NC)O 2.13861 1.678190 0.957190 1.0968 75.76 -0.1758 0.0380 0.2137 1214.8027 0.146474 -439.101161 -439.091524 -439.090579 -439.135934 34.646 -1760.196003 -1770.146413 -1780.221698 -1638.882826 31150 gdb_31151 CNc1c(coc1O)N 2.03075 1.778510 0.988580 0.9571 71.70 -0.1766 0.0477 0.2243 1168.6490 0.135922 -455.147450 -455.138125 -455.137181 -455.181547 34.278 -1640.638596 -1649.895609 -1659.378525 -1525.278596 31151 gdb_31152 Cc1c[nH]c(c1OC)C 1.96008 1.767460 0.990240 2.0228 83.84 -0.1879 0.0503 0.2382 1239.7005 0.169683 -403.182544 -403.172388 -403.171444 -403.217701 36.192 -1947.597801 -1959.000267 -1970.262171 -1813.410649 31152 gdb_31153 Cc1c(c(c[nH]1)N)OC 2.01546 1.772190 1.002960 1.5235 80.21 -0.1729 0.0542 0.2272 1202.9404 0.158937 -419.226868 -419.216882 -419.215938 -419.261458 36.113 -1826.807338 -1837.427301 -1848.096209 -1698.641763 31153 gdb_31154 Cc1c(c(c[nH]1)O)OC 1.95339 1.827730 1.006600 2.2318 75.81 -0.1836 0.0478 0.2314 1181.3821 0.146351 -439.104394 -439.094598 -439.093654 -439.139359 35.006 -1762.224740 -1772.075376 -1782.151288 -1641.032044 31154 gdb_31155 Cc1coc(c1OC)C 1.99316 1.753750 0.992800 1.2987 79.62 -0.2039 0.0278 0.2317 1222.8163 0.157349 -423.052812 -423.042990 -423.042046 -423.087837 34.625 -1878.460742 -1889.184243 -1899.853151 -1750.928323 31155 gdb_31156 Cc1c(c(co1)N)OC 2.05735 1.757810 1.007310 1.1943 76.10 -0.1902 0.0335 0.2236 1184.5084 0.146848 -439.097748 -439.088264 -439.087319 -439.131927 34.323 -1758.054315 -1768.100734 -1778.176018 -1636.368397 31156 gdb_31157 Cc1c[nH]c(c1OC)N 1.99383 1.767490 0.992100 1.1056 79.94 -0.1740 0.0568 0.2308 1211.3243 0.158928 -419.226558 -419.216580 -419.215636 -419.261275 35.888 -1826.612811 -1837.237793 -1847.906701 -1698.526928 31157 gdb_31158 COc1c(c[nH]c1N)N 2.05298 1.770760 1.004680 1.1390 76.35 -0.1648 0.0595 0.2243 1174.8662 0.148192 -435.270925 -435.261121 -435.260177 -435.305152 35.770 -1705.849331 -1715.694320 -1725.770232 -1583.833344 31158 gdb_31159 COc1c(c[nH]c1N)O 2.01726 1.802710 1.009430 1.9093 71.94 -0.1732 0.0526 0.2257 1153.2366 0.135548 -455.148104 -455.138449 -455.137505 -455.182529 34.755 -1641.048987 -1650.098921 -1659.581837 -1525.894810 31159 gdb_31160 Cc1coc(c1OC)N 1.98229 1.796710 0.999440 0.7229 76.07 -0.1788 0.0407 0.2195 1191.3611 0.146484 -439.098316 -439.088645 -439.087700 -439.133014 34.474 -1758.410740 -1768.339815 -1778.415099 -1637.050499 31160 gdb_31161 COc1c(coc1N)N 2.05481 1.793780 1.013650 1.4336 72.46 -0.1712 0.0489 0.2201 1153.3124 0.135885 -455.143452 -455.134054 -455.133110 -455.177520 34.257 -1638.129815 -1647.341019 -1656.823935 -1522.751617 31161 gdb_31162 Cc1c[nH]c(c1OC)O 1.97450 1.795940 0.995210 0.9705 75.38 -0.1749 0.0625 0.2374 1189.2720 0.146278 -439.104878 -439.095100 -439.094156 -439.139505 35.105 -1762.528454 -1772.390385 -1782.466297 -1641.123660 31162 gdb_31163 COc1c(c[nH]c1O)N 2.03890 1.794900 1.009110 0.5571 71.69 -0.1660 0.0664 0.2324 1151.9208 0.135523 -455.149165 -455.139524 -455.138580 -455.183270 35.024 -1641.714774 -1650.773494 -1660.256410 -1526.359794 31163 gdb_31164 COc1c(c[nH]c1O)O 2.00594 1.824680 1.013750 1.5690 67.40 -0.1749 0.0522 0.2272 1130.5810 0.122944 -475.025912 -475.016492 -475.015547 -475.059988 33.998 -1576.643345 -1584.952192 -1593.841485 -1468.007732 31164 gdb_31165 c1c(c(c([nH]1)N)CO)O 2.15222 1.622630 0.964570 2.0217 72.32 -0.1672 0.0474 0.2146 1175.0937 0.136304 -455.161181 -455.151715 -455.150771 -455.195140 34.896 -1649.254922 -1658.423456 -1667.906372 -1533.808326 31165 gdb_31166 c1c(c(c(o1)N)CO)O 2.19896 1.626480 0.962220 1.5005 68.31 -0.1797 0.0346 0.2143 1157.8251 0.123856 -475.033073 -475.023992 -475.023047 -475.066827 33.362 -1581.136937 -1589.658510 -1598.547802 -1472.299266 31166 gdb_31167 c1c(c(c([nH]1)N)CO)N 2.15740 1.613830 0.959600 3.2256 76.41 -0.1604 0.0530 0.2135 1199.1148 0.149024 -435.283173 -435.273608 -435.272664 -435.317086 35.789 -1713.535061 -1723.530025 -1733.605937 -1591.322036 31167 gdb_31168 c1c(c(c([nH]1)O)CO)N 2.28392 1.588940 0.963580 2.4338 71.67 -0.1662 0.0555 0.2217 1173.1223 0.137018 -455.165627 -455.156574 -455.155630 -455.199062 34.068 -1652.044827 -1661.472522 -1670.955438 -1536.269416 31168 gdb_31169 c1c(c(c(o1)N)CO)N 2.19176 1.634410 0.963900 2.2167 72.76 -0.1669 0.0447 0.2116 1179.1566 0.136649 -455.155510 -455.146358 -455.145413 -455.189217 34.205 -1645.696318 -1655.061890 -1664.544179 -1530.091590 31169 gdb_31170 NC1=C(C[NH3+])C([O-])=CO1 2.36656 1.557890 0.974000 3.4157 72.26 -0.1799 0.0373 0.2171 1172.5473 0.137618 -455.160436 -455.151674 -455.150730 -455.193848 32.823 -1648.787428 -1658.397728 -1667.880644 -1532.997584 31170 gdb_31171 NC1=COC([O-])=C1C[NH3+] 2.53542 0.991470 0.774750 6.5877 76.36 -0.1913 -0.0567 0.1345 1478.8324 0.132596 -455.172118 -455.161188 -455.160244 -455.209854 37.536 -1656.117988 -1664.367849 -1673.850765 -1543.041493 31171 gdb_31172 c1c(c(c([nH]1)O)CO)O 2.28074 1.593750 0.968190 0.4944 67.61 -0.1750 0.0462 0.2213 1149.4187 0.124351 -475.042861 -475.033905 -475.032960 -475.076385 33.163 -1587.278995 -1595.879006 -1604.768299 -1478.296997 31172 gdb_31173 CCc1c(cc[nH]1)C=O 2.17383 1.418720 0.916350 5.6686 83.09 -0.2197 -0.0242 0.1955 1275.9654 0.148385 -402.011362 -402.002608 -402.001664 -402.045569 32.035 -1840.522175 -1851.027303 -1861.103215 -1719.109851 31173 gdb_31174 CCc1c(cco1)C=O 2.38492 1.345380 0.909560 3.3238 78.71 -0.2364 -0.0417 0.1947 1266.9178 0.135681 -421.878945 -421.870403 -421.869459 -421.912916 30.797 -1769.700254 -1779.449862 -1788.932778 -1654.877402 31174 gdb_31175 CCc1c(nc[nH]1)C=O 2.30712 1.382590 0.918660 7.2553 78.87 -0.2362 -0.0324 0.2038 1257.6691 0.136775 -418.065620 -418.057026 -418.056082 -418.100022 30.789 -1725.965387 -1735.681736 -1745.164652 -1611.052801 31175 gdb_31176 CCc1c(nco1)C=O 2.47574 1.338650 0.918030 5.0750 74.57 -0.2519 -0.0502 0.2017 1243.2177 0.124132 -437.935128 -437.926749 -437.925805 -437.969031 29.608 -1656.351421 -1665.314132 -1674.204052 -1547.863273 31176 gdb_31177 CNc1c(cc[nH]1)C=O 2.61167 1.306210 0.879330 6.6992 81.95 -0.1890 -0.0107 0.1783 1277.1534 0.136662 -418.051794 -418.042952 -418.042008 -418.085586 32.192 -1717.289448 -1726.850175 -1736.333091 -1601.994081 31177 gdb_31178 CNc1c(cco1)C=O 2.75777 1.289900 0.885900 4.8684 78.40 -0.2003 -0.0223 0.1781 1255.6011 0.124124 -437.923919 -437.915266 -437.914322 -437.957695 30.852 -1649.317673 -1658.108446 -1666.998366 -1540.749831 31178 gdb_31179 CNc1c(nc[nH]1)C=O 2.69228 1.308050 0.889420 8.4379 78.16 -0.2048 -0.0183 0.1865 1251.0936 0.125101 -434.106105 -434.097474 -434.096530 -434.139839 30.860 -1602.765918 -1611.569869 -1620.459789 -1493.811530 31179 gdb_31180 CNc1c(nco1)C=O 2.84956 1.289140 0.894770 6.7433 74.65 -0.2167 -0.0293 0.1875 1231.3401 0.112534 -453.979802 -453.971320 -453.970376 -454.013540 29.651 -1535.780587 -1543.789484 -1552.086408 -1433.566273 31180 gdb_31181 COc1c(cc[nH]1)C=O 2.65501 1.340460 0.895870 7.2228 76.89 -0.2044 -0.0132 0.1912 1240.3959 0.124331 -437.922510 -437.913942 -437.912998 -437.956345 30.780 -1648.433513 -1657.277624 -1666.167544 -1539.902693 31181 gdb_31182 COc1c(cco1)C=O 2.80756 1.324370 0.905060 5.0515 72.86 -0.2188 -0.0274 0.1914 1216.8627 0.111914 -457.795292 -457.786972 -457.786028 -457.828956 29.317 -1580.874011 -1588.985192 -1597.282116 -1478.973452 31182 gdb_31183 COc1c(nc[nH]1)C=O 2.74402 1.340860 0.905980 8.8247 73.07 -0.2214 -0.0214 0.2001 1214.7001 0.112756 -453.975466 -453.967109 -453.966165 -454.009300 29.445 -1533.059708 -1541.147044 -1549.443968 -1430.905635 31183 gdb_31184 COc1c(nco1)C=O 2.90546 1.322740 0.914230 6.7175 69.08 -0.2372 -0.0353 0.2019 1192.8128 0.100268 -473.849553 -473.841382 -473.840438 -473.883259 28.145 -1466.319106 -1473.634605 -1481.338533 -1370.822276 31184 gdb_31185 c1c[nH]c(c1C=O)CO 2.68829 1.257370 0.866950 5.6458 76.00 -0.2195 -0.0264 0.1931 1260.1557 0.124969 -437.931565 -437.923095 -437.922151 -437.965246 30.588 -1654.115607 -1663.021214 -1671.911134 -1545.488151 31185 gdb_31186 c1coc(c1C=O)CO 1.94702 1.725100 0.938630 3.5457 70.71 -0.2420 -0.0471 0.1949 1171.0867 0.112513 -457.796143 -457.787964 -457.787020 -457.829548 29.337 -1581.408021 -1589.607681 -1597.904605 -1479.344937 31186 gdb_31187 c1[nH]c(c(n1)C=O)CO 2.78103 1.259160 0.877310 7.3615 71.74 -0.2373 -0.0355 0.2017 1233.3177 0.113326 -453.985460 -453.977155 -453.976211 -454.019130 29.364 -1539.331033 -1547.450999 -1555.747923 -1437.074049 31187 gdb_31188 c1nc(c(o1)CO)C=O 1.99483 1.734750 0.947530 4.9504 66.56 -0.2505 -0.0547 0.1959 1145.3587 0.100914 -473.851572 -473.843559 -473.842614 -473.884933 28.163 -1467.586046 -1475.000693 -1482.703993 -1371.872726 31188 gdb_31189 CCc1c(cc[nH]1)C#C 1.92393 1.668170 0.949130 2.7917 88.85 -0.1973 0.0186 0.2159 1247.2905 0.147622 -364.831695 -364.822676 -364.821732 -364.865914 33.823 -1864.455368 -1874.794834 -1884.870746 -1743.306598 31189 gdb_31190 CCc1c(cc[nH]1)C#N 1.94579 1.666100 0.951980 6.2464 82.44 -0.2245 -0.0020 0.2224 1221.2673 0.137789 -380.940456 -380.931912 -380.930968 -380.974457 31.304 -1784.099703 -1793.848056 -1803.330972 -1669.191510 31190 gdb_31191 CCc1c(cco1)C#C 2.07086 1.584370 0.946670 0.4112 84.52 -0.2137 -0.0026 0.2111 1233.9827 0.135125 -384.700113 -384.691398 -384.690454 -384.733938 32.372 -1794.157418 -1803.799093 -1813.282009 -1679.498973 31191 gdb_31192 CCc1c(cco1)C#N 2.06597 1.604250 0.953690 4.0404 78.33 -0.2418 -0.0246 0.2172 1204.4814 0.125078 -400.806644 -400.798335 -400.797391 -400.840328 30.038 -1712.402408 -1721.409672 -1730.299592 -1604.032858 31192 gdb_31193 CCc1c(nc[nH]1)C#C 2.01418 1.633400 0.954370 4.3399 84.50 -0.2095 0.0084 0.2179 1225.2074 0.136246 -380.889113 -380.880332 -380.879388 -380.923318 32.376 -1751.881509 -1761.481141 -1770.964057 -1637.101328 31193 gdb_31194 CCc1c(nc[nH]1)C#N 2.02665 1.641450 0.959370 7.4364 78.11 -0.2414 -0.0135 0.2279 1197.7993 0.126316 -396.995854 -396.987545 -396.986600 -397.029540 29.977 -1670.258276 -1679.264912 -1688.154205 -1561.529791 31194 gdb_31195 CCc1c(nco1)C#C 2.13936 1.573530 0.956200 2.3083 80.28 -0.2274 -0.0142 0.2133 1209.2811 0.123791 -400.759204 -400.750710 -400.749766 -400.792845 31.022 -1682.633381 -1691.524556 -1700.414476 -1574.236848 31195 gdb_31196 CCc1c(nco1)C#N 2.13773 1.590430 0.962880 5.1114 74.12 -0.2610 -0.0373 0.2238 1180.5758 0.113580 -416.863613 -416.855493 -416.854549 -416.897163 28.809 -1599.546796 -1607.783480 -1616.080404 -1497.470535 31196 gdb_31197 CNc1c(cc[nH]1)C#C 2.11203 1.626990 0.937740 3.2620 86.97 -0.1720 0.0329 0.2049 1225.2591 0.136111 -380.870994 -380.861884 -380.860940 -380.905370 33.727 -1740.511673 -1749.904855 -1759.387771 -1625.838796 31197 gdb_31198 CNc1c(cc[nH]1)C#N 2.17502 1.601960 0.933960 6.5590 80.62 -0.1918 0.0165 0.2084 1203.3188 0.126230 -396.980729 -396.972114 -396.971170 -397.014408 31.362 -1660.767202 -1669.581821 -1678.471741 -1552.034325 31198 gdb_31199 CNc1c(cco1)C#C 2.27409 1.561690 0.937400 1.7195 83.40 -0.1802 0.0194 0.1996 1209.9029 0.123620 -400.742916 -400.734086 -400.733142 -400.776684 32.394 -1672.412514 -1681.092846 -1689.982766 -1564.095675 31199 gdb_31200 CNc1c(cco1)C#N 2.30836 1.555360 0.937570 4.6398 77.15 -0.2026 0.0017 0.2043 1185.3123 0.113620 -416.851274 -416.842841 -416.841897 -416.884919 30.075 -1591.803963 -1599.844236 -1608.141160 -1489.787315 31200 gdb_31201 CNc1c(nc[nH]1)C#C 2.17033 1.623370 0.949490 4.9860 82.88 -0.1852 0.0226 0.2078 1198.5092 0.124800 -396.928027 -396.919203 -396.918258 -396.962173 32.203 -1627.696223 -1636.379692 -1645.268985 -1519.256392 31201 gdb_31202 CNc1c(nc[nH]1)C#N 2.24740 1.592420 0.943910 8.0471 76.68 -0.2072 0.0056 0.2128 1178.1744 0.114734 -413.036046 -413.027660 -413.026716 -413.069646 29.984 -1546.874946 -1554.944084 -1563.241008 -1444.469870 31202 gdb_31203 CNc1c(nco1)C#C 2.35333 1.548320 0.946000 3.6761 79.55 -0.1934 0.0083 0.2017 1186.2915 0.112224 -416.801354 -416.792747 -416.791803 -416.835013 31.044 -1560.478714 -1568.409800 -1576.706724 -1458.470851 31203 gdb_31204 CNc1c(nco1)C#N 2.39361 1.540350 0.945640 6.2034 73.37 -0.2185 -0.0095 0.2089 1162.4368 0.102082 -432.907915 -432.899669 -432.898724 -432.941491 28.838 -1478.742529 -1486.010965 -1493.714266 -1383.059956 31204 gdb_31205 COc1c(cc[nH]1)C#C 2.25079 1.736060 0.986210 2.0275 80.92 -0.1849 0.0306 0.2155 1146.6543 0.123716 -400.743700 -400.734884 -400.733940 -400.777754 32.530 -1672.904481 -1681.593598 -1690.483518 -1564.767110 31205 gdb_31206 COc1c(cc[nH]1)C#N 2.30695 1.570750 0.940130 7.7809 76.27 -0.2084 0.0127 0.2211 1180.4081 0.113704 -416.848574 -416.840244 -416.839300 -416.882169 30.043 -1590.109689 -1598.214595 -1606.511519 -1488.061665 31206 gdb_31207 COc1c(cco1)C#C 2.43931 1.526150 0.944420 2.1039 78.65 -0.1953 0.0148 0.2100 1186.3160 0.111148 -420.612632 -420.604076 -420.603132 -420.646429 31.036 -1602.929070 -1610.892787 -1619.189711 -1501.367993 31207 gdb_31208 COc1c(cco1)C#N 2.44053 1.537910 0.949110 5.7419 72.38 -0.2228 -0.0066 0.2162 1158.0988 0.101282 -436.719971 -436.711893 -436.710949 -436.753384 28.573 -1521.681087 -1529.055573 -1536.759501 -1426.256421 31208 gdb_31209 COc1c(nc[nH]1)C#C 2.37850 1.555070 0.946020 5.8066 78.84 -0.1943 0.0234 0.2177 1182.4192 0.112039 -416.795411 -416.786801 -416.785857 -416.829680 31.146 -1556.749428 -1564.678631 -1572.975555 -1455.124345 31209 gdb_31210 COc1c(nc[nH]1)C#N 2.38529 1.564530 0.950600 9.0711 72.37 -0.2243 0.0013 0.2256 1154.8651 0.102204 -432.902695 -432.894596 -432.893651 -432.936270 28.657 -1475.466932 -1482.827612 -1490.530913 -1379.783732 31210 gdb_31211 COc1c(nco1)C#C 2.52064 1.519870 0.953910 3.6748 74.84 -0.2083 0.0025 0.2109 1161.7758 0.099656 -436.669901 -436.661524 -436.660580 -436.703850 29.734 -1490.261711 -1497.448572 -1505.152500 -1395.173390 31211 gdb_31212 COc1c(nco1)C#N 2.52462 1.529850 0.958420 6.9245 68.59 -0.2399 -0.0194 0.2205 1134.2705 0.089686 -452.775168 -452.767260 -452.766316 -452.808600 27.361 -1407.713530 -1414.305512 -1421.416444 -1318.678161 31212 gdb_31213 c1coc(c1C#N)CN 2.11852 1.589600 0.949970 4.6553 74.55 -0.2445 -0.0273 0.2172 1180.7194 0.114270 -416.844410 -416.836184 -416.835240 -416.878023 29.511 -1587.496741 -1595.666908 -1603.963832 -1485.460013 31213 gdb_31214 c1nc(c(o1)CN)C#N 2.19045 1.768000 0.990270 5.9227 70.16 -0.2545 -0.0342 0.2203 1108.5237 0.102561 -432.900509 -432.892440 -432.891496 -432.934316 28.421 -1474.095197 -1481.474703 -1489.178631 -1378.557579 31214 gdb_31215 C#Cc1cc[nH]c1CO 2.25981 1.491740 0.912010 2.7764 81.83 -0.1981 0.0150 0.2131 1221.1071 0.124301 -400.751976 -400.743285 -400.742341 -400.785615 32.328 -1678.097745 -1686.865301 -1695.755221 -1569.699958 31215 gdb_31216 c1c[nH]c(c1C#N)CO 2.29116 1.491540 0.914460 5.7461 75.30 -0.2244 -0.0047 0.2197 1193.4920 0.114388 -416.860633 -416.852383 -416.851439 -416.894129 29.859 -1597.676820 -1605.831927 -1614.128851 -1495.566673 31216 gdb_31217 C#Cc1ccoc1CO 2.21361 1.686580 0.991470 1.6996 76.34 -0.2239 -0.0143 0.2096 1132.4068 0.111797 -420.617277 -420.608888 -420.607944 -420.651024 30.856 -1605.843849 -1613.912360 -1622.209284 -1504.251397 31217 gdb_31218 c1coc(c1C#N)CO 2.29456 1.682780 0.993350 4.0623 70.30 -0.2492 -0.0331 0.2161 1105.2477 0.101631 -436.722753 -436.714756 -436.713812 -436.756202 28.617 -1523.426817 -1530.852131 -1538.556059 -1428.024741 31218 gdb_31219 C#Cc1c([nH]cn1)CO 2.33241 1.488300 0.923340 4.5689 77.42 -0.2107 0.0042 0.2150 1193.8651 0.112906 -416.808845 -416.800384 -416.799440 -416.842395 30.913 -1565.179383 -1573.202086 -1581.499010 -1463.103122 31219 gdb_31220 c1[nH]c(c(n1)C#N)CO 2.36952 1.486460 0.925380 7.1688 70.95 -0.2416 -0.0168 0.2248 1167.0471 0.102832 -432.915429 -432.907374 -432.906430 -432.948871 28.575 -1483.457631 -1490.845922 -1498.549850 -1387.690973 31220 gdb_31221 C#Cc1c(ocn1)CO 2.24055 1.730870 0.996680 1.3718 72.24 -0.2375 -0.0237 0.2138 1105.5474 0.100310 -436.675499 -436.667310 -436.666365 -436.709065 29.575 -1493.774507 -1501.079339 -1508.782640 -1398.445850 31221 gdb_31222 c1nc(c(o1)CO)C#N 2.28780 1.736350 1.000480 4.8221 66.24 -0.2679 -0.0437 0.2242 1079.5551 0.089993 -452.779058 -452.771210 -452.770265 -452.812471 27.470 -1410.154540 -1416.784173 -1423.894477 -1321.107248 31222 gdb_31223 CCc1cc[nH]c1CC 2.02252 1.368080 0.903340 1.7709 90.49 -0.1901 0.0485 0.2386 1391.1200 0.194799 -367.265429 -367.255568 -367.254624 -367.301122 36.419 -2135.942117 -2149.307431 -2161.755327 -1988.976372 31223 gdb_31224 CCc1ccoc1CC 2.18941 1.312480 0.898600 0.6360 86.34 -0.2069 0.0258 0.2327 1380.0120 0.182340 -387.136783 -387.127199 -387.126255 -387.172317 34.952 -2067.486533 -2080.137114 -2091.992014 -1927.158578 31224 gdb_31225 CCc1c(nc[nH]1)CC 2.22111 1.306990 0.900380 3.4785 86.33 -0.2066 0.0366 0.2432 1375.9370 0.183592 -383.328476 -383.318873 -383.317929 -383.363878 34.999 -2026.900506 -2039.538537 -2051.393437 -1886.129529 31225 gdb_31226 CCc1c(ocn1)CC 2.35991 1.276130 0.901990 1.7519 82.24 -0.2259 0.0108 0.2368 1359.8614 0.171181 -403.201118 -403.191785 -403.190841 -403.236089 33.635 -1959.253153 -1971.172059 -1982.433963 -1824.949284 31226 gdb_31227 CCc1c(cc[nH]1)CO 2.08356 1.353290 0.896720 2.0007 83.85 -0.1946 0.0448 0.2394 1344.2600 0.171304 -403.184400 -403.174744 -403.173800 -403.220651 35.048 -1948.762457 -1960.478678 -1971.740582 -1815.261800 31227 gdb_31228 CCc1c(cco1)CO 2.27605 1.291700 0.889620 1.7241 79.57 -0.2110 0.0229 0.2339 1334.0720 0.158844 -423.055206 -423.045866 -423.044922 -423.090479 33.627 -1879.962998 -1890.988959 -1901.657867 -1752.586201 31228 gdb_31229 CCc1c(nc[nH]1)CO 1.79003 1.678180 0.960370 3.7723 78.49 -0.2127 0.0263 0.2391 1258.1637 0.160559 -419.249541 -419.240318 -419.239374 -419.284284 33.471 -1841.034850 -1852.133602 -1862.802510 -1712.965283 31229 gdb_31230 CCc1c(nco1)CO 1.86793 1.659310 0.958040 1.5170 74.40 -0.2314 0.0025 0.2339 1239.3308 0.148027 -439.120701 -439.111720 -439.110775 -439.155242 32.166 -1772.457529 -1782.819585 -1792.894869 -1650.998769 31230 gdb_31231 CCc1cc[nH]c1CO 2.20378 1.322460 0.888780 2.0692 83.56 -0.1920 0.0412 0.2332 1345.6168 0.171510 -403.186156 -403.176667 -403.175723 -403.221161 34.869 -1949.864363 -1961.685378 -1972.947282 -1815.581830 31231 gdb_31232 CCc1c([nH]cn1)CO 2.41771 1.264020 0.887790 3.8039 79.34 -0.2094 0.0303 0.2397 1330.4564 0.160243 -419.248631 -419.239348 -419.238404 -419.283590 33.504 -1840.463817 -1851.524918 -1862.193826 -1712.529792 31232 gdb_31233 CCc1ccoc1CO 1.78215 1.644820 0.950070 1.3062 78.79 -0.2160 0.0121 0.2281 1272.6170 0.159173 -423.055773 -423.046505 -423.045561 -423.090800 33.513 -1880.318796 -1891.389937 -1902.058845 -1752.787632 31233 gdb_31234 CCc1c(ocn1)CO 1.77829 1.768090 0.999370 1.2790 74.31 -0.2359 -0.0039 0.2320 1209.8015 0.147790 -439.119091 -439.109999 -439.109055 -439.154286 32.235 -1771.447239 -1781.739642 -1791.815554 -1650.398871 31234 gdb_31235 CCc1c(cc[nH]1)NC 2.14380 1.372890 0.896100 1.4029 88.05 -0.1638 0.0490 0.2128 1365.9436 0.183385 -383.301783 -383.291955 -383.291011 -383.337165 36.179 -2010.150408 -2022.647250 -2034.502150 -1869.366881 31235 gdb_31236 CCc1c(cco1)NC 2.32045 1.303740 0.897110 1.4953 84.11 -0.1780 0.0288 0.2067 1355.2756 0.170920 -403.172848 -403.163234 -403.162290 -403.208737 34.665 -1941.513474 -1953.256049 -1964.517953 -1807.785658 31236 gdb_31237 CCc1c(nc[nH]1)NC 2.31239 1.329410 0.904220 2.9713 84.11 -0.1709 0.0374 0.2083 1343.4100 0.172150 -399.367592 -399.357937 -399.356993 -399.402967 34.792 -1902.841976 -1914.558197 -1925.820101 -1768.431431 31237 gdb_31238 CCc1c(nco1)NC 2.48272 1.276950 0.906670 1.8398 80.29 -0.1870 0.0138 0.2008 1330.9464 0.159730 -419.239819 -419.230391 -419.229446 -419.275226 33.366 -1834.934207 -1845.904320 -1856.572600 -1707.281307 31238 gdb_31239 CCc1cc[nH]c1NC 1.85590 1.587690 0.957530 1.2486 86.58 -0.1851 0.0533 0.2384 1308.1239 0.183500 -383.302977 -383.293202 -383.292258 -383.338360 35.833 -2010.899654 -2023.429753 -2035.284653 -1870.116755 31239 gdb_31240 CCc1ccoc1NC 2.23534 1.364260 0.911680 1.4034 84.12 -0.1754 0.0398 0.2152 1337.8211 0.170931 -403.175412 -403.165819 -403.164875 -403.210905 34.692 -1943.122407 -1954.878160 -1966.140064 -1809.146098 31240 gdb_31241 CCc1c(ocn1)NC 2.38854 1.312570 0.922670 2.5748 80.03 -0.1932 0.0216 0.2148 1316.7151 0.159721 -419.238750 -419.229389 -419.228445 -419.273878 33.345 -1834.263400 -1845.275556 -1855.944464 -1706.435424 31241 gdb_31242 CCc1cc[nH]c1OC 2.03897 1.486460 0.943970 2.0512 82.92 -0.1903 0.0527 0.2431 1304.3518 0.170720 -403.177155 -403.167468 -403.166524 -403.212403 34.975 -1944.216155 -1955.912923 -1967.174827 -1810.086106 31242 gdb_31243 CCc1c([nH]cn1)OC 2.15840 1.456100 0.951990 3.5415 78.91 -0.2070 0.0382 0.2451 1279.7396 0.159502 -419.238390 -419.228962 -419.228018 -419.273556 33.520 -1834.037497 -1845.007609 -1855.676517 -1706.233367 31243 gdb_31244 CCc1c(cc[nH]1)OC 2.21855 1.384180 0.910010 1.2157 84.19 -0.1758 0.0481 0.2238 1333.9225 0.170923 -403.178153 -403.168517 -403.167573 -403.213616 34.970 -1944.842409 -1956.571179 -1967.833083 -1810.847274 31244 gdb_31245 CCc1c(cco1)OC 2.38694 1.330580 0.907290 1.4873 80.30 -0.1923 0.0236 0.2159 1322.6634 0.158526 -423.047739 -423.038420 -423.037476 -423.082853 33.419 -1875.277389 -1886.316527 -1896.985435 -1747.800818 31245 gdb_31246 CCc1c(nc[nH]1)OC 2.42087 1.334420 0.915380 2.5143 80.17 -0.1863 0.0335 0.2198 1313.0785 0.159817 -419.245577 -419.236175 -419.235230 -419.280798 33.468 -1838.547404 -1849.533832 -1860.202112 -1710.777787 31246 gdb_31247 CCc1c(nco1)OC 2.56616 1.301950 0.917230 0.3193 76.33 -0.2044 0.0069 0.2113 1297.9454 0.147339 -439.116006 -439.106840 -439.105896 -439.151089 32.090 -1769.511374 -1779.757341 -1789.833253 -1648.392724 31247 gdb_31248 CCc1ccoc1OC 2.30790 1.374920 0.925920 1.0229 79.54 -0.1968 0.0310 0.2278 1306.2908 0.158395 -423.050298 -423.040872 -423.039928 -423.085845 33.474 -1876.883184 -1887.855179 -1898.524087 -1749.678325 31248 gdb_31249 CCc1c(ocn1)OC 2.32226 1.388320 0.954280 2.3164 75.33 -0.2170 0.0127 0.2297 1268.3380 0.147137 -439.112457 -439.103276 -439.102332 -439.147561 32.160 -1767.284345 -1777.520899 -1787.596811 -1646.178873 31249 gdb_31250 CNc1c(cc[nH]1)CO 1.83032 1.745550 0.971050 1.8071 79.99 -0.1757 0.0454 0.2210 1235.3809 0.160759 -419.227713 -419.218431 -419.217487 -419.262095 34.176 -1827.337583 -1838.399312 -1849.068220 -1699.041486 31250 gdb_31251 CNc1c(cco1)CO 1.95483 1.718220 0.956510 1.1981 76.84 -0.1751 0.0358 0.2109 1220.4136 0.148164 -439.100410 -439.091368 -439.090424 -439.134513 33.012 -1759.724744 -1770.048522 -1780.124434 -1637.991135 31251 gdb_31252 CNc1c(nc[nH]1)CO 1.91167 1.754290 0.958280 4.0629 76.35 -0.1790 0.0450 0.2240 1216.0309 0.149328 -435.288730 -435.279678 -435.278734 -435.322923 33.007 -1717.022129 -1727.339004 -1737.414916 -1594.984806 31252 gdb_31253 CNc1c(nco1)CO 1.98784 1.728570 0.964160 2.4118 72.75 -0.1907 0.0197 0.2104 1195.4787 0.136804 -455.162468 -455.153596 -455.152652 -455.196620 31.724 -1650.062526 -1659.603800 -1669.086716 -1534.737039 31253 gdb_31254 CNc1cc[nH]c1CO 2.49770 1.244010 0.866380 0.7646 81.00 -0.1730 0.0361 0.2092 1341.4848 0.160416 -419.224858 -419.215449 -419.214505 -419.259662 34.530 -1825.546045 -1836.528080 -1847.196988 -1697.514756 31254 gdb_31255 CNc1c([nH]cn1)CO 2.68573 1.226890 0.878200 3.2759 77.82 -0.1739 0.0319 0.2058 1314.3218 0.148796 -435.288266 -435.278933 -435.277989 -435.323258 33.271 -1716.730965 -1726.871510 -1736.947422 -1595.195021 31255 gdb_31256 CNc1ccoc1CO 1.90379 1.694540 0.940330 1.6193 76.85 -0.1828 0.0178 0.2006 1238.2884 0.148156 -439.095661 -439.086630 -439.085686 -439.129840 32.933 -1756.744703 -1767.075384 -1777.151296 -1635.058786 31256 gdb_31257 CNc1c(ocn1)CO 1.99378 1.676230 0.951850 1.3252 72.88 -0.1912 0.0046 0.1958 1209.9882 0.136863 -455.161378 -455.152466 -455.151521 -455.195643 31.672 -1649.378541 -1658.894715 -1668.377004 -1534.123963 31257 gdb_31258 CNc1ccoc1NC 2.30776 1.383020 0.918740 0.9248 80.86 -0.1793 0.0289 0.2082 1305.5155 0.159900 -419.213512 -419.204119 -419.203175 -419.248340 33.871 -1818.426328 -1829.418403 -1840.087311 -1690.410100 31258 gdb_31259 CNc1c(nc[nH]1)NC 2.00758 1.706800 1.023850 2.3583 79.00 -0.1791 0.0406 0.2197 1198.3989 0.161272 -415.403822 -415.394455 -415.393511 -415.438459 33.865 -1776.972456 -1787.980219 -1798.649127 -1648.476183 31259 gdb_31260 CNc1c(ocn1)NC 2.38427 1.384490 0.945650 1.7892 76.81 -0.1911 0.0220 0.2131 1267.7726 0.148715 -435.277759 -435.268570 -435.267626 -435.312474 32.540 -1710.137728 -1720.368634 -1730.444546 -1588.427964 31260 gdb_31261 CNc1cc[nH]c1OC 2.10639 1.553190 0.946220 0.8635 80.14 -0.1634 0.0557 0.2191 1263.6190 0.159511 -419.213242 -419.203664 -419.202720 -419.248225 34.639 -1818.256901 -1829.132887 -1839.801795 -1690.337936 31261 gdb_31262 CNc1c([nH]cn1)OC 2.22141 1.534190 0.959480 2.4386 76.25 -0.1719 0.0411 0.2130 1234.4528 0.148317 -435.277244 -435.267866 -435.266922 -435.312391 33.176 -1709.814560 -1719.926868 -1730.002780 -1588.375881 31262 gdb_31263 CNc1c(cc[nH]1)OC 2.07259 1.575200 0.951690 0.3987 80.03 -0.1772 0.0510 0.2282 1261.2821 0.159776 -419.214845 -419.205346 -419.204402 -419.249973 34.278 -1819.262798 -1830.188357 -1840.857265 -1691.434822 31263 gdb_31264 CNc1c(cco1)OC 2.38678 1.403480 0.932400 0.7949 77.26 -0.1757 0.0346 0.2103 1271.0738 0.147097 -439.084674 -439.075308 -439.074364 -439.119857 33.063 -1749.850262 -1759.970727 -1770.046639 -1628.794363 31264 gdb_31265 CNc1c(nc[nH]1)OC 2.18278 1.561160 0.965560 1.7342 75.90 -0.1889 0.0360 0.2250 1231.0964 0.148647 -435.281719 -435.272429 -435.271485 -435.316751 32.792 -1712.622663 -1722.790191 -1732.866104 -1591.111820 31265 gdb_31266 CNc1c(nco1)OC 2.61120 1.346780 0.930990 1.1722 73.61 -0.1850 0.0131 0.1982 1256.8074 0.135927 -455.151702 -455.142509 -455.141565 -455.187141 31.742 -1643.306764 -1652.646608 -1662.129524 -1528.788882 31266 gdb_31267 CNc1ccoc1OC 2.40085 1.392400 0.929060 0.7225 76.79 -0.1774 0.0312 0.2086 1274.4895 0.147195 -439.085352 -439.076010 -439.075065 -439.120548 32.986 -1750.275713 -1760.411239 -1770.486523 -1629.227972 31267 gdb_31268 CNc1c(ocn1)OC 2.56053 1.364640 0.937210 1.6641 73.09 -0.1860 0.0138 0.1998 1250.9478 0.135918 -455.150037 -455.140878 -455.139933 -455.184984 31.744 -1642.261962 -1651.623141 -1661.105429 -1527.435345 31268 gdb_31269 COc1c(ocn1)CN 2.07493 1.641770 0.954950 1.1744 71.82 -0.2081 0.0029 0.2110 1210.8789 0.136779 -455.155769 -455.146702 -455.145758 -455.191208 31.493 -1645.858843 -1655.277753 -1664.760669 -1531.340961 31269 gdb_31270 COc1c(cc[nH]1)CO 2.05185 1.674300 1.013200 0.7928 76.10 -0.1912 0.0459 0.2371 1180.6590 0.147732 -439.098463 -439.089279 -439.088335 -439.132630 33.426 -1758.502984 -1768.737655 -1778.813567 -1636.809536 31270 gdb_31271 COc1c(cco1)CO 2.37205 1.357550 0.926910 0.8487 72.74 -0.1991 0.0303 0.2294 1255.3534 0.134911 -458.969020 -458.959814 -458.958870 -459.004554 32.175 -1689.547275 -1698.879589 -1708.362505 -1575.449196 31271 gdb_31272 COc1c(nc[nH]1)CO 2.02419 1.726930 1.022480 3.3673 71.30 -0.2111 0.0305 0.2416 1153.1600 0.136726 -455.161209 -455.152297 -455.151353 -455.195341 31.910 -1649.272492 -1658.788666 -1668.271582 -1533.934455 31272 gdb_31273 COc1c(nco1)CO 2.45564 1.350060 0.944030 2.9181 67.99 -0.2265 0.0033 0.2298 1224.4838 0.123983 -475.032676 -475.023810 -475.022866 -475.067653 30.655 -1580.887816 -1589.544303 -1598.434223 -1472.817589 31273 gdb_31274 COc1cc[nH]c1CO 2.58728 1.270240 0.878160 0.9732 77.38 -0.1790 0.0414 0.2204 1307.2179 0.147674 -439.098545 -439.089280 -439.088335 -439.133336 33.423 -1758.554439 -1768.738283 -1778.813567 -1637.252557 31274 gdb_31275 COc1c([nH]cn1)CO 2.76694 1.252960 0.890570 2.5585 73.31 -0.1900 0.0285 0.2185 1278.7934 0.136514 -455.165781 -455.156702 -455.155758 -455.200547 31.973 -1652.141463 -1661.552843 -1671.035759 -1537.201267 31275 gdb_31276 COc1ccoc1CO 1.93573 1.749040 0.954430 3.1540 71.91 -0.2031 0.0153 0.2184 1204.3762 0.135328 -458.965749 -458.956740 -458.955795 -459.000857 31.924 -1687.494693 -1696.950626 -1706.432914 -1573.129295 31276 gdb_31277 COc1c(ocn1)CO 2.50569 1.331230 0.922280 1.7332 69.08 -0.2177 -0.0062 0.2116 1240.3045 0.124086 -475.035093 -475.026251 -475.025307 -475.069703 30.671 -1582.404506 -1591.076052 -1599.965972 -1474.103982 31277 gdb_31278 COc1cc[nH]c1OC 2.04093 1.700300 0.964510 1.1552 76.36 -0.1705 0.0546 0.2252 1218.4915 0.146941 -439.087076 -439.077641 -439.076697 -439.122065 33.612 -1751.357539 -1761.434706 -1771.510618 -1630.179903 31278 gdb_31279 COc1ccoc1OC 1.95572 1.896300 1.008670 1.5736 71.88 -0.1925 0.0286 0.2211 1159.8807 0.134642 -458.957798 -458.948764 -458.947819 -458.992420 31.894 -1682.505369 -1691.945614 -1701.427903 -1567.835002 31279 gdb_31280 COc1c(nc[nH]1)OC 2.14634 1.690670 0.978250 2.0044 72.48 -0.1798 0.0387 0.2185 1187.1725 0.135841 -455.153353 -455.144145 -455.143201 -455.188366 32.082 -1644.342781 -1653.673213 -1663.156129 -1529.557580 31280 gdb_31281 COc1c(ocn1)OC 2.60487 1.394020 0.955890 1.3471 69.18 -0.2024 0.0069 0.2093 1215.6557 0.123252 -475.023147 -475.014160 -475.013216 -475.058287 30.608 -1574.908283 -1583.488841 -1592.378761 -1466.940339 31281 gdb_31282 c1nc(c(o1)CN)CO 1.98403 1.584690 0.935410 3.6724 70.91 -0.2324 0.0008 0.2332 1226.1736 0.137385 -455.160363 -455.151520 -455.150575 -455.194977 31.490 -1648.741619 -1658.301092 -1667.783380 -1533.706042 31282 gdb_31283 c1c[nH]c(c1CO)CO 2.43449 1.232840 0.866490 2.9651 76.88 -0.1946 0.0396 0.2342 1318.2296 0.147955 -439.104660 -439.095373 -439.094429 -439.139648 33.571 -1762.391657 -1772.561695 -1782.637607 -1641.213394 31283 gdb_31284 c1coc(c1CO)CO 2.41604 1.543010 0.999900 2.3149 71.42 -0.2154 0.0121 0.2274 1152.3965 0.136738 -458.978487 -458.970146 -458.969202 -459.011761 31.115 -1695.487902 -1705.363012 -1714.845928 -1579.971653 31284 gdb_31285 c1[nH]c(c(n1)CO)CO 1.92496 1.629340 0.938810 2.5284 71.12 -0.2204 0.0168 0.2372 1213.9520 0.137494 -455.171093 -455.162269 -455.161325 -455.205384 31.880 -1655.474791 -1665.046186 -1674.529102 -1540.236528 31285 gdb_31286 c1nc(c(o1)CO)CO 1.88300 1.674980 0.957880 2.3191 67.01 -0.2419 -0.0088 0.2331 1189.7833 0.124596 -475.038557 -475.029825 -475.028881 -475.072954 30.840 -1584.578197 -1593.318770 -1602.208690 -1476.144014 31286 gdb_31287 CCc1cc[nH]c1C#C 1.92855 1.653790 0.945830 1.4950 90.49 -0.1970 0.0034 0.2004 1251.3992 0.147560 -364.830966 -364.821909 -364.820965 -364.865664 33.804 -1863.997914 -1874.313535 -1884.389447 -1743.149721 31287 gdb_31288 CCc1cc[nH]c1C#N 1.94194 1.659300 0.951090 4.2621 83.75 -0.2275 -0.0186 0.2089 1224.0105 0.137713 -380.936985 -380.928425 -380.927481 -380.970930 31.335 -1781.921620 -1791.659932 -1801.142848 -1666.978286 31288 gdb_31289 CCc1c([nH]cn1)C#C 2.09513 1.571190 0.947510 2.7322 85.94 -0.2121 -0.0073 0.2049 1232.0341 0.136367 -380.892123 -380.883381 -380.882437 -380.925947 32.372 -1753.770311 -1763.394416 -1772.877332 -1638.751049 31289 gdb_31290 CCc1c([nH]cn1)C#N 2.10848 1.575850 0.951730 3.3209 79.42 -0.2441 -0.0303 0.2138 1205.2220 0.126287 -396.996688 -396.988348 -396.987404 -397.030501 30.022 -1670.781618 -1679.768802 -1688.658722 -1562.132827 31290 gdb_31291 CCc1ccoc1C#C 2.00070 1.620490 0.947380 1.2265 86.38 -0.2115 -0.0160 0.1956 1234.9057 0.135095 -384.696870 -384.688156 -384.687212 -384.730798 32.292 -1792.122406 -1801.764709 -1811.247625 -1677.528595 31291 gdb_31292 CCc1ccoc1C#N 2.01362 1.626900 0.952350 4.8312 79.61 -0.2443 -0.0394 0.2049 1207.9552 0.125023 -400.800530 -400.792219 -400.791275 -400.834334 29.974 -1708.565817 -1717.571827 -1726.461747 -1600.271569 31292 gdb_31293 CCc1c(ocn1)C#C 2.14711 1.560800 0.953460 0.8878 81.94 -0.2282 -0.0282 0.2000 1212.6928 0.123833 -400.759610 -400.751126 -400.750182 -400.793231 30.980 -1682.888149 -1691.785599 -1700.675519 -1574.479067 31293 gdb_31294 CCc1c(ocn1)C#N 2.16845 1.756510 0.982130 2.9029 74.39 -0.2626 -0.0507 0.2118 1137.1714 0.113522 -416.859716 -416.851631 -416.850687 -416.893488 28.773 -1597.101394 -1605.360040 -1613.656964 -1495.164439 31294 gdb_31295 CNc1cc[nH]c1C#C 2.18004 1.560390 0.919780 0.9832 89.47 -0.1704 0.0114 0.1818 1241.6647 0.136053 -380.870939 -380.861840 -380.860895 -380.904721 33.863 -1740.477160 -1749.877245 -1759.359533 -1625.431543 31295 gdb_31296 CNc1cc[nH]c1C#N 2.21147 1.552180 0.920640 4.2970 82.60 -0.1941 -0.0083 0.1857 1217.2018 0.126277 -396.978196 -396.969593 -396.968649 -397.011678 31.364 -1659.177722 -1667.999871 -1676.889791 -1550.321225 31296 gdb_31297 CNc1c([nH]cn1)C#C 2.34225 1.515930 0.929570 1.7309 85.37 -0.1779 0.0023 0.1802 1216.1538 0.124797 -396.935870 -396.926959 -396.926015 -396.969640 32.476 -1632.617776 -1641.246652 -1650.136572 -1523.942002 31297 gdb_31298 CNc1c([nH]cn1)C#N 2.37118 1.510380 0.930340 3.1205 78.65 -0.2023 -0.0177 0.1846 1191.6686 0.114929 -413.042144 -413.033692 -413.032748 -413.075731 30.026 -1550.701496 -1558.729218 -1567.026142 -1448.288262 31298 gdb_31299 CNc1ccoc1C#C 2.22355 1.556150 0.926100 2.3351 85.59 -0.1843 -0.0069 0.1773 1221.6010 0.123647 -400.737598 -400.728837 -400.727893 -400.771217 32.231 -1669.075421 -1677.799051 -1686.688971 -1560.665084 31299 gdb_31300 CNc1ccoc1C#N 2.25721 1.547450 0.926340 5.5462 78.68 -0.2102 -0.0274 0.1828 1197.9668 0.113747 -416.842899 -416.834580 -416.833636 -416.876301 29.849 -1586.548575 -1594.660384 -1602.957308 -1484.379442 31300 gdb_31301 CNc1c(ocn1)C#C 2.39958 1.504810 0.934240 1.4050 81.64 -0.1925 -0.0177 0.1748 1198.3479 0.112345 -416.803659 -416.795018 -416.794074 -416.837344 31.001 -1561.925122 -1569.834873 -1578.131797 -1459.933574 31301 gdb_31302 CNc1c(ocn1)C#N 2.42876 1.499850 0.934610 3.9910 74.86 -0.2190 -0.0385 0.1805 1174.4759 0.102354 -432.907799 -432.899564 -432.898620 -432.941401 28.652 -1478.669738 -1485.945077 -1493.649005 -1383.003481 31302 gdb_31303 COc1cc[nH]c1C#C 2.29319 1.547910 0.929600 1.9570 85.01 -0.1843 0.0077 0.1920 1214.7620 0.123848 -400.742173 -400.733479 -400.732535 -400.775589 32.317 -1671.946275 -1680.711948 -1689.601868 -1563.408553 31303 gdb_31304 COc1cc[nH]c1C#N 2.30579 1.553890 0.933830 5.5540 78.07 -0.2134 -0.0140 0.1994 1187.2725 0.114029 -416.848734 -416.840529 -416.839585 -416.881900 29.793 -1590.210090 -1598.393435 -1606.690359 -1487.892865 31304 gdb_31305 COc1c([nH]cn1)C#C 2.46712 1.510970 0.942630 2.0798 80.72 -0.1946 -0.0032 0.1915 1186.5215 0.112606 -416.808836 -416.800336 -416.799392 -416.842214 30.893 -1565.173736 -1573.171966 -1581.468890 -1462.989543 31305 gdb_31306 COc1c([nH]cn1)C#N 2.47832 1.515960 0.946220 4.4902 73.92 -0.2245 -0.0255 0.1989 1159.6699 0.102772 -432.914030 -432.906021 -432.905077 -432.947130 28.384 -1482.579746 -1489.996903 -1497.700831 -1386.598480 31306 gdb_31307 COc1ccoc1C#C 2.34164 1.545530 0.936590 2.6702 81.28 -0.1981 -0.0125 0.1856 1194.0551 0.111288 -420.607256 -420.598841 -420.597896 -420.640604 30.798 -1599.555582 -1607.607777 -1615.904073 -1497.712753 31307 gdb_31308 COc1ccoc1C#N 2.35405 1.550900 0.940560 6.4600 74.23 -0.2299 -0.0354 0.1945 1167.3868 0.101397 -436.711429 -436.703484 -436.702540 -436.744504 28.348 -1516.320905 -1523.778850 -1531.482778 -1420.684141 31308 gdb_31309 COc1c(ocn1)C#C 2.52698 1.503770 0.948400 0.8872 77.08 -0.2098 -0.0252 0.1846 1167.6234 0.100033 -436.674827 -436.666563 -436.665619 -436.708162 29.495 -1493.352821 -1500.610590 -1508.314518 -1397.879209 31309 gdb_31310 COc1c(ocn1)C#N 2.53846 1.508580 0.951940 4.8199 70.17 -0.2426 -0.0488 0.1937 1141.3136 0.090082 -452.777453 -452.769647 -452.768702 -452.810515 27.098 -1409.147388 -1415.803376 -1422.913681 -1319.879840 31310 gdb_31311 c1nc(c(o1)C#N)CN 2.17149 1.792180 0.994330 3.6357 71.34 -0.2532 -0.0476 0.2056 1105.5359 0.102726 -432.900150 -432.892149 -432.891205 -432.933479 28.326 -1473.869921 -1481.292098 -1488.996026 -1378.032354 31311 gdb_31312 C#Cc1c(cc[nH]1)CO 2.14002 1.523490 0.914670 1.3324 83.72 -0.1993 -0.0001 0.1992 1224.1815 0.124121 -400.749113 -400.740334 -400.739390 -400.783119 32.452 -1676.301187 -1685.013522 -1693.903442 -1568.133696 31312 gdb_31313 c1c[nH]c(c1CO)C#N 2.19005 1.510160 0.913490 3.4086 76.89 -0.2288 -0.0221 0.2067 1199.6357 0.114153 -416.854870 -416.846533 -416.845589 -416.888656 30.032 -1594.060485 -1602.160999 -1610.457923 -1492.132316 31313 gdb_31314 C#Cc1c(nc[nH]1)CO 2.34576 1.462420 0.920940 4.4205 78.28 -0.2215 -0.0169 0.2045 1198.0341 0.113180 -416.812542 -416.804162 -416.803217 -416.846225 30.740 -1567.499284 -1575.572815 -1583.869112 -1465.506481 31314 gdb_31315 c1[nH]c(c(n1)CO)C#N 2.24277 1.745080 0.990160 4.1322 71.50 -0.2485 -0.0330 0.2155 1100.7082 0.102787 -432.914482 -432.906421 -432.905477 -432.948112 28.684 -1482.863380 -1490.247906 -1497.951834 -1387.214694 31315 gdb_31316 C#Cc1c(cco1)CO 2.19589 1.518100 0.921440 1.7284 79.50 -0.2140 -0.0197 0.1943 1202.5269 0.111525 -420.614705 -420.606212 -420.605268 -420.648450 30.995 -1604.229896 -1612.233146 -1620.530070 -1502.636189 31316 gdb_31317 c1coc(c1CO)C#N 2.23787 1.510290 0.921640 4.2935 72.68 -0.2457 -0.0433 0.2024 1177.6093 0.101427 -436.717940 -436.709853 -436.708909 -436.751516 28.694 -1520.406616 -1527.775455 -1535.479382 -1425.084234 31317 gdb_31318 C#Cc1c(nco1)CO 2.21164 1.761660 0.989350 1.6909 74.04 -0.2351 -0.0342 0.2009 1108.0297 0.100259 -436.676931 -436.668686 -436.667742 -436.710513 29.667 -1494.673100 -1501.942792 -1509.646719 -1399.354483 31318 gdb_31319 c1nc(c(o1)C#N)CO 2.23568 1.772860 0.997530 3.5381 67.54 -0.2677 -0.0559 0.2118 1081.1184 0.090070 -452.778611 -452.770789 -452.769845 -452.811793 27.450 -1409.874044 -1416.519991 -1423.630923 -1320.681797 31319 gdb_31320 CCc1cc[nH]c1C=O 2.24097 1.406150 0.923150 2.7648 84.51 -0.2249 -0.0413 0.1836 1270.6498 0.148661 -402.015553 -402.006897 -402.005953 -402.049698 31.724 -1843.152065 -1853.718689 -1863.794601 -1721.700836 31320 gdb_31321 CCc1c([nH]cn1)C=O 2.50353 1.324070 0.915810 1.0273 79.73 -0.2422 -0.0520 0.1902 1260.0717 0.137240 -418.075530 -418.067060 -418.066115 -418.109518 30.483 -1732.184001 -1741.978162 -1751.460450 -1617.011627 31321 gdb_31322 CCc1ccoc1C=O 2.31739 1.378900 0.918630 4.4651 80.18 -0.2418 -0.0539 0.1880 1260.9349 0.135738 -421.874989 -421.866468 -421.865523 -421.909168 30.660 -1767.217829 -1776.980614 -1786.462902 -1652.525499 31322 gdb_31323 CCc1c(ocn1)C=O 2.51546 1.332380 0.920220 2.6303 75.52 -0.2596 -0.0659 0.1937 1242.0790 0.124348 -437.936975 -437.928636 -437.927692 -437.970855 29.458 -1657.510430 -1666.498242 -1675.388162 -1549.007849 31323 gdb_31324 CNc1cc[nH]c1C=O 2.73558 1.276620 0.877240 3.6840 84.08 -0.1933 -0.0291 0.1642 1280.7061 0.137149 -418.057273 -418.048584 -418.047640 -418.090801 31.799 -1720.727569 -1730.384305 -1739.867221 -1605.266541 31324 gdb_31325 CNc1c([nH]cn1)C=O 2.92628 1.261130 0.887840 2.1308 79.88 -0.2018 -0.0367 0.1651 1253.3548 0.125815 -434.121891 -434.113316 -434.112372 -434.155551 30.504 -1612.671775 -1621.510866 -1630.400786 -1503.670951 31325 gdb_31326 CNc1ccoc1C=O 2.71214 1.292450 0.882150 5.8437 79.98 -0.2095 -0.0406 0.1689 1261.8992 0.124281 -437.917962 -437.909410 -437.908466 -437.951541 30.634 -1645.579602 -1654.433754 -1663.323674 -1536.888140 31326 gdb_31327 CNc1c(ocn1)C=O 2.90514 1.273910 0.891980 4.3918 75.88 -0.2187 -0.0496 0.1691 1235.8106 0.112952 -453.984046 -453.975580 -453.974635 -454.017858 29.389 -1538.443735 -1546.462673 -1554.758969 -1436.275857 31327 gdb_31328 COc1cc[nH]c1C=O 2.74993 1.320900 0.897400 4.2693 78.82 -0.2116 -0.0337 0.1779 1239.9734 0.125050 -437.930163 -437.921860 -437.920916 -437.963429 30.167 -1653.235839 -1662.246241 -1671.136161 -1544.347967 31328 gdb_31329 COc1c([nH]cn1)C=O 2.95937 1.301750 0.909250 2.6724 74.35 -0.2228 -0.0436 0.1792 1211.9588 0.113730 -453.995848 -453.987687 -453.986743 -454.029135 28.839 -1545.849596 -1554.059924 -1562.356848 -1443.352276 31329 gdb_31330 COc1ccoc1C=O 2.73036 1.338120 0.903190 6.0456 74.68 -0.2283 -0.0472 0.1811 1220.6453 0.112141 -457.788892 -457.780728 -457.779783 -457.822195 29.033 -1576.857953 -1585.067026 -1593.363323 -1474.730864 31330 gdb_31331 COc1c(ocn1)C=O 2.94411 1.314960 0.914230 4.2719 70.35 -0.2412 -0.0585 0.1827 1194.0089 0.100799 -473.855794 -473.847741 -473.846797 -473.889155 27.797 -1470.235389 -1477.624935 -1485.328863 -1374.522069 31331 gdb_31332 c1c[nH]c(c1CO)C=O 2.67502 1.255970 0.871450 2.4080 77.69 -0.2257 -0.0437 0.1820 1259.6397 0.125105 -437.933351 -437.924922 -437.923978 -437.967242 30.424 -1655.236338 -1664.167673 -1673.057593 -1546.740659 31332 gdb_31333 c1[nH]c(c(n1)CO)C=O 2.04040 1.719080 0.953020 2.1078 71.45 -0.2452 -0.0551 0.1901 1153.0712 0.114168 -453.995109 -453.987060 -453.986116 -454.028251 28.981 -1545.385867 -1553.666476 -1561.963400 -1442.797558 31333 gdb_31334 c1coc(c1CO)C=O 2.67751 1.270300 0.877720 4.4031 73.29 -0.2424 -0.0574 0.1850 1238.7443 0.112089 -457.792590 -457.784282 -457.783338 -457.826429 29.402 -1579.178482 -1587.297193 -1595.594117 -1477.387737 31334 gdb_31335 c1nc(c(o1)C=O)CO 2.03449 1.741460 0.954160 2.8210 67.31 -0.2575 -0.0682 0.1893 1137.6268 0.101116 -473.855532 -473.847564 -473.846620 -473.888743 28.053 -1470.070982 -1477.513866 -1485.217794 -1374.263535 31335 gdb_31336 CCc1ccn2c1CC2 3.16378 1.242300 0.965050 1.9604 88.42 -0.1923 0.0561 0.2485 1281.4718 0.172461 -366.022046 -366.013430 -366.012485 -366.056514 31.947 -1983.559714 -1995.929171 -2007.190448 -1849.196232 31336 gdb_31337 CCc1c2n(cn1)CC2 2.82193 1.472940 0.991800 3.6585 83.13 -0.2065 0.0444 0.2509 1204.8800 0.161290 -382.081585 -382.073256 -382.072311 -382.115789 30.606 -1872.316801 -1883.977173 -1894.645454 -1744.165031 31337 gdb_31338 CNc1ccn2c1CC2 3.75335 1.211610 0.935600 1.4502 86.13 -0.1636 0.0523 0.2159 1267.8845 0.161348 -382.057252 -382.048826 -382.047881 -382.090841 31.524 -1857.047625 -1868.647128 -1879.315409 -1728.509936 31338 gdb_31339 CNc1c2n(cn1)CC2 3.98866 1.215480 0.951850 3.3276 82.10 -0.1701 0.0453 0.2154 1237.5012 0.150178 -398.120657 -398.112399 -398.111455 -398.154148 30.237 -1748.230661 -1759.046406 -1769.122319 -1626.008851 31339 gdb_31340 COc1ccn2c1CC2 3.79527 1.240150 0.951660 1.3051 81.92 -0.1781 0.0541 0.2321 1232.2945 0.148776 -401.932441 -401.924129 -401.923185 -401.967677 30.343 -1790.998537 -1801.781024 -1811.856936 -1670.231920 31340 gdb_31341 COc1c2n(cn1)CC2 4.05263 1.247070 0.971200 2.8593 77.79 -0.1873 0.0396 0.2268 1199.0254 0.137844 -417.997392 -417.989436 -417.988491 -418.030487 28.936 -1683.151703 -1693.268403 -1702.750692 -1567.418963 31341 gdb_31342 c1cn2c(c1CO)CC2 3.29452 1.229940 0.958050 2.1900 81.75 -0.1971 0.0518 0.2489 1233.4530 0.149013 -401.940802 -401.932406 -401.931462 -401.975409 30.604 -1796.245140 -1806.974916 -1817.050828 -1675.083820 31342 gdb_31343 c1nc(c2n1CC2)CO 3.83582 1.195750 0.949400 5.2159 76.36 -0.2180 0.0316 0.2496 1213.3113 0.138379 -418.003763 -417.995875 -417.994931 -418.037162 28.938 -1687.149563 -1697.308934 -1706.791850 -1571.607586 31343 gdb_31344 CCC1=CC(=N)N=CN1 3.42744 1.137170 0.909880 6.3721 84.82 -0.2043 -0.0132 0.1911 1297.8348 0.150023 -398.177549 -398.169101 -398.168157 -398.211061 31.537 -1783.930903 -1794.627422 -1804.703334 -1661.722271 31344 gdb_31345 CCC1=CC(=N)N=CO1 3.58987 1.147120 0.924110 3.9385 80.46 -0.2328 -0.0265 0.2062 1268.0962 0.137407 -418.048438 -418.040267 -418.039323 -418.081740 30.164 -1715.183527 -1725.165313 -1734.648229 -1599.580682 31345 gdb_31346 CCc1cc(=O)cc[nH]1 3.24430 1.136210 0.898080 6.7979 82.91 -0.2099 -0.0076 0.2022 1306.5569 0.149469 -402.017940 -402.009558 -402.008614 -402.051389 31.600 -1844.649929 -1855.388491 -1865.464403 -1722.761954 31346 gdb_31347 CCc1cc(=O)cco1 3.42157 1.141610 0.909780 4.4125 78.64 -0.2304 -0.0319 0.1985 1278.3166 0.136701 -421.884362 -421.876206 -421.875262 -421.917612 30.312 -1773.099471 -1783.091296 -1792.574212 -1657.824185 31347 gdb_31348 CCc1cc(=O)nc[nH]1 3.42843 1.136250 0.910130 7.9187 78.25 -0.2266 -0.0211 0.2055 1276.1375 0.137720 -418.074912 -418.066644 -418.065700 -418.108420 30.479 -1731.796201 -1741.717118 -1751.200034 -1616.322622 31348 gdb_31349 CCc1cc(=O)nco1 3.59738 1.145330 0.923650 5.6736 74.08 -0.2480 -0.0413 0.2068 1247.0743 0.124891 -437.943718 -437.935641 -437.934697 -437.977089 29.318 -1661.741723 -1670.893942 -1679.783862 -1552.919740 31349 gdb_31350 CCC1=NC(=N)C=CO1 3.34246 1.214600 0.950440 3.8000 79.63 -0.2337 -0.0244 0.2094 1242.4350 0.137289 -418.049656 -418.041442 -418.040498 -418.083194 30.278 -1715.947833 -1725.902636 -1735.385552 -1600.493080 31350 gdb_31351 CCC1=NC(=N)N=CN1 2.95958 1.338750 0.932330 6.8887 79.12 -0.2260 -0.0283 0.1977 1231.6476 0.137855 -414.233875 -414.225435 -414.224491 -414.268000 30.634 -1670.671804 -1680.484162 -1689.967078 -1555.225208 31351 gdb_31352 CCC1=NC(=N)N=CO1 3.53951 1.212320 0.964030 4.6294 75.29 -0.2559 -0.0389 0.2170 1214.2003 0.125435 -434.105462 -434.097330 -434.096386 -434.139218 29.260 -1602.362429 -1611.479508 -1620.369428 -1493.421847 31352 gdb_31353 CCc1[nH]ccc(=O)n1 2.81657 1.347190 0.921620 7.2928 77.70 -0.2263 -0.0195 0.2068 1239.7482 0.137398 -418.077510 -418.069164 -418.068220 -418.111269 30.687 -1733.426469 -1743.298441 -1752.781357 -1618.110395 31353 gdb_31354 CCc1nc(=O)cco1 3.36203 1.210710 0.951430 5.1386 73.66 -0.2462 -0.0405 0.2057 1222.7790 0.124763 -437.944800 -437.936671 -437.935727 -437.978472 29.431 -1662.420688 -1671.540276 -1680.430196 -1553.787585 31354 gdb_31355 CCc1nc(=O)nco1 3.02955 1.345480 0.942450 5.8094 68.69 -0.2640 -0.0511 0.2129 1189.4061 0.112670 -454.003271 -453.995181 -453.994237 -454.037218 28.523 -1550.507596 -1558.762476 -1567.059400 -1448.424431 31355 gdb_31356 CNC1=CC(=N)N=CO1 4.06156 1.154720 0.910870 5.3676 79.51 -0.2052 -0.0202 0.1850 1239.9973 0.126117 -434.093663 -434.085429 -434.084484 -434.127008 29.952 -1594.958451 -1604.011523 -1612.900815 -1485.759962 31356 gdb_31357 CNc1cc(=O)cc[nH]1 3.70485 1.132150 0.879820 7.7245 81.04 -0.2007 0.0010 0.2017 1282.8362 0.137979 -418.060470 -418.052019 -418.051074 -418.093839 31.528 -1722.733716 -1732.539799 -1742.022087 -1607.172913 31357 gdb_31358 CNc1cc(=O)cco1 3.90667 1.146060 0.894240 5.8485 77.50 -0.2150 -0.0167 0.1983 1250.7401 0.125271 -437.931141 -437.922859 -437.921915 -437.964417 30.270 -1653.849543 -1662.873122 -1671.763042 -1544.967946 31358 gdb_31359 CNc1cc(=O)nc[nH]1 3.91498 1.135340 0.891150 9.1770 76.64 -0.2129 -0.0106 0.2023 1252.3259 0.126254 -434.118464 -434.110124 -434.109180 -434.151895 30.431 -1610.521301 -1619.507858 -1628.397778 -1501.376778 31359 gdb_31360 CNc1cc(=O)nco1 4.10703 1.150890 0.906670 7.3605 73.23 -0.2253 -0.0271 0.1983 1220.5278 0.113460 -453.991734 -453.983510 -453.982565 -454.025212 29.296 -1543.268024 -1551.438819 -1559.735115 -1440.890558 31360 gdb_31361 CNC1=NC(=N)C=CO1 3.85320 1.214130 0.929580 5.2494 78.22 -0.2179 -0.0123 0.2056 1218.6818 0.126148 -434.103858 -434.095528 -434.094584 -434.137437 30.042 -1601.355905 -1610.348736 -1619.238656 -1492.304253 31361 gdb_31362 CNC1=[NH+]C(=N)N=C[N-]1 4.00074 1.187360 0.921120 5.2907 78.14 -0.2170 -0.0250 0.1920 1225.0124 0.127346 -430.302901 -430.294484 -430.293540 -430.337010 30.023 -1565.382069 -1574.319680 -1583.209600 -1456.302807 31362 gdb_31363 CNC1=NC(=N)N=CO1 4.08281 1.214050 0.942260 6.0614 74.17 -0.2291 -0.0291 0.1999 1190.6643 0.114350 -450.160512 -450.152270 -450.151326 -450.194360 28.979 -1488.302628 -1496.461500 -1504.758424 -1385.797151 31363 gdb_31364 CNc1[nH]ccc(=O)n1 2.89658 1.388770 0.945110 7.9442 75.55 -0.2193 -0.0111 0.2082 1191.3762 0.126261 -434.129237 -434.120843 -434.119899 -434.162438 30.679 -1617.281456 -1626.234127 -1635.124047 -1507.992606 31364 gdb_31365 CNc1nc(=O)cco1 2.97826 1.385890 0.951670 6.0430 71.51 -0.2348 -0.0259 0.2089 1172.4368 0.113545 -454.002660 -453.994364 -453.993420 -454.036441 29.344 -1550.124188 -1558.249802 -1566.546726 -1447.936857 31365 gdb_31366 CNc1[nH]cnc(=O)n1 3.05467 1.379720 0.956970 9.2624 71.00 -0.2346 -0.0226 0.2120 1163.3948 0.114362 -450.186262 -450.177872 -450.176928 -450.219979 29.665 -1504.460985 -1512.526986 -1520.823910 -1401.873304 31366 gdb_31367 CNc1nc(=O)nco1 3.14820 1.374080 0.962580 7.3637 67.18 -0.2525 -0.0376 0.2150 1145.9291 0.101793 -470.061707 -470.053494 -470.052550 -470.096122 28.228 -1438.572540 -1445.861057 -1453.564985 -1343.160424 31367 gdb_31368 COC1=CC(=N)N=CN1 3.14719 1.304430 0.927650 5.8507 76.88 -0.2014 -0.0097 0.1917 1207.3018 0.126504 -434.098261 -434.090225 -434.089281 -434.131029 29.888 -1597.843737 -1607.021056 -1615.910976 -1488.283176 31368 gdb_31369 COC1=CC(=N)N=CO1 4.14840 1.184370 0.926750 5.3271 74.42 -0.2187 -0.0285 0.1902 1201.0861 0.113387 -453.965492 -453.957438 -453.956493 -453.999475 28.711 -1526.800933 -1535.078404 -1543.374701 -1424.740359 31369 gdb_31370 COc1cc(=O)cc[nH]1 3.79247 1.155740 0.890880 8.1063 76.65 -0.2084 -0.0056 0.2028 1247.7654 0.125199 -437.930942 -437.922674 -437.921730 -437.965055 30.330 -1653.724668 -1662.757033 -1671.646953 -1545.368297 31370 gdb_31371 COc1cc(=O)cco1 3.95894 1.176670 0.912320 5.8202 72.55 -0.2274 -0.0259 0.2015 1210.6302 0.112818 -457.803129 -457.795185 -457.794241 -457.836258 28.797 -1585.791799 -1594.138924 -1602.435848 -1483.555523 31371 gdb_31372 COc1cc(=O)nc[nH]1 3.98618 1.161330 0.904610 9.0953 72.16 -0.2257 -0.0188 0.2069 1215.8980 0.113514 -453.987937 -453.979822 -453.978877 -454.021715 29.176 -1540.885373 -1549.124566 -1557.420862 -1438.696159 31372 gdb_31373 COc1cc(=O)nco1 4.15234 1.182720 0.925940 6.7959 68.23 -0.2459 -0.0373 0.2086 1180.0764 0.100971 -473.862679 -473.854804 -473.853860 -473.895927 27.841 -1474.555789 -1482.057031 -1489.760959 -1378.771560 31373 gdb_31374 COC1=NC(=N)C=CN1 2.92910 1.424790 0.964350 5.2056 76.36 -0.2063 -0.0073 0.1990 1171.4551 0.126560 -434.110221 -434.102122 -434.101178 -434.143077 29.921 -1605.348745 -1614.486531 -1623.376451 -1495.843404 31374 gdb_31375 COC1=NC(=N)C=CO1 2.97819 1.443610 0.978310 2.8428 71.91 -0.2346 -0.0228 0.2119 1145.5898 0.114113 -453.977558 -453.969798 -453.968853 -454.010163 28.363 -1534.372457 -1542.834415 -1551.130712 -1431.447175 31375 gdb_31376 COC1=NC(=N)N=CN1 3.10570 1.413730 0.977470 6.0110 72.00 -0.2257 -0.0240 0.2017 1144.0650 0.114808 -450.164679 -450.156685 -450.155740 -450.197831 28.774 -1490.917458 -1499.231953 -1507.528249 -1387.975234 31376 gdb_31377 COC1=NC(=N)N=CO1 3.15921 1.432050 0.991550 3.4709 67.74 -0.2525 -0.0392 0.2133 1118.6592 0.102340 -470.034147 -470.026485 -470.025540 -470.066926 27.327 -1421.278392 -1428.912667 -1436.615967 -1324.839671 31377 gdb_31378 COc1[nH]ccc(=O)n1 2.95141 1.421240 0.965120 6.2749 70.66 -0.2300 -0.0193 0.2107 1152.6717 0.114290 -454.008671 -454.000762 -453.999818 -454.041431 28.861 -1553.896144 -1562.264604 -1570.561528 -1451.068127 31378 gdb_31379 COc1nc(=O)cco1 3.00159 1.439380 0.978860 3.8308 66.35 -0.2490 -0.0377 0.2113 1127.1520 0.101637 -473.873978 -473.866312 -473.865368 -473.906614 27.507 -1481.646013 -1489.278405 -1496.982333 -1385.477749 31379 gdb_31380 COc1nc(=O)nco1 3.16245 1.433500 0.992560 5.0778 61.91 -0.2675 -0.0503 0.2173 1098.6116 0.089813 -489.931999 -489.924404 -489.923460 -489.964922 26.494 -1369.450541 -1376.238306 -1383.349238 -1279.839746 31380 gdb_31381 c1c([nH]cnc1=O)CN 3.87004 1.117030 0.887820 8.6290 74.72 -0.2224 -0.0208 0.2016 1253.3173 0.127542 -434.120596 -434.112719 -434.111775 -434.153415 29.418 -1611.859150 -1621.136244 -1630.026164 -1502.330592 31381 gdb_31382 c1coc(nc1=O)CN 2.90775 1.343660 0.928590 4.2600 69.41 -0.2507 -0.0446 0.2061 1190.3073 0.113927 -453.987791 -453.979732 -453.978788 -454.021178 28.992 -1540.793756 -1549.068090 -1557.365014 -1438.359187 31382 gdb_31383 [NH3+]CC1=NC(=O)N=C[N-]1 2.97351 1.372560 0.952510 6.7438 69.35 -0.2565 -0.0527 0.2037 1164.0116 0.115909 -450.192382 -450.184655 -450.183711 -450.225151 28.203 -1508.301340 -1516.783379 -1525.080303 -1405.118780 31383 gdb_31384 OCC1=CC(=N)N=CN1 3.80267 1.119500 0.890920 5.0546 77.26 -0.2091 -0.0211 0.1880 1248.7237 0.127051 -434.099615 -434.091670 -434.090726 -434.132502 29.768 -1598.693384 -1607.927807 -1616.817727 -1489.207496 31384 gdb_31385 OCC1=CC(=N)N=CO1 3.09136 1.257800 0.902590 3.6608 72.33 -0.2379 -0.0312 0.2067 1211.5318 0.113956 -453.966328 -453.958495 -453.957551 -453.999160 28.810 -1527.325531 -1535.741681 -1544.038605 -1424.542694 31385 gdb_31386 c1c[nH]c(cc1=O)CO 2.87885 1.262000 0.884050 7.8828 75.65 -0.2089 -0.0079 0.2010 1243.2170 0.125496 -437.933917 -437.925579 -437.924635 -437.967479 30.572 -1655.591508 -1664.579947 -1673.469867 -1546.889379 31386 gdb_31387 c1coc(cc1=O)CO 2.93388 1.262050 0.891040 4.2592 70.72 -0.2347 -0.0365 0.1983 1220.8590 0.113285 -457.802482 -457.794669 -457.793725 -457.835217 28.949 -1585.385801 -1593.815129 -1602.112053 -1482.902286 31387 gdb_31388 c1c(ocnc1=O)CO 3.09612 1.257030 0.902490 5.1595 66.17 -0.2523 -0.0458 0.2065 1191.3305 0.101396 -473.861377 -473.853630 -473.852686 -473.894261 27.997 -1473.738772 -1481.320336 -1489.024264 -1377.726130 31388 gdb_31389 OCC1=NC(=N)C=CN1 2.81624 1.391350 0.936710 5.6701 76.53 -0.2188 -0.0242 0.1947 1186.8304 0.126540 -434.103055 -434.095083 -434.094139 -434.135932 29.914 -1600.852015 -1610.069495 -1618.959415 -1491.359852 31389 gdb_31390 OCC1=NC(=N)C=CO1 2.87618 1.391920 0.943470 3.2117 72.05 -0.2478 -0.0363 0.2114 1167.3089 0.113764 -453.971320 -453.963509 -453.962565 -454.004102 28.774 -1530.458055 -1538.888011 -1547.184935 -1427.643843 31390 gdb_31391 OCC1=NC(=N)N=CN1 2.98170 1.378140 0.948090 6.6601 72.13 -0.2403 -0.0424 0.1979 1160.3861 0.114656 -450.156160 -450.148277 -450.147332 -450.189331 28.824 -1485.571709 -1493.955857 -1502.252153 -1382.641408 31391 gdb_31392 OCC1=NC(=N)N=CO1 3.04825 1.378750 0.954970 4.2486 67.80 -0.2701 -0.0520 0.2181 1141.0620 0.101876 -470.026639 -470.018917 -470.017973 -470.059618 27.758 -1416.567055 -1424.163678 -1431.867606 -1320.253836 31392 gdb_31393 c1coc(nc1=O)CO 2.90224 1.385670 0.943370 4.9899 66.35 -0.2624 -0.0533 0.2091 1149.7828 0.101252 -473.866638 -473.858937 -473.857993 -473.899462 27.888 -1477.040097 -1484.650526 -1492.354454 -1380.989804 31393 gdb_31394 c1nc(=O)nc(o1)CO 3.05928 1.377310 0.955360 4.9192 61.85 -0.2797 -0.0646 0.2151 1121.7258 0.089241 -489.922768 -489.915072 -489.914128 -489.956061 26.982 -1363.658006 -1370.382392 -1377.493324 -1274.279389 31394 gdb_31395 CCC1=CC(=N)OC=C1 3.34394 1.125460 0.897350 3.5778 85.39 -0.2091 -0.0402 0.1689 1313.7329 0.148574 -401.991826 -401.983480 -401.982535 -402.025229 31.443 -1828.263159 -1839.024311 -1849.099596 -1706.346318 31395 gdb_31396 CCC1=CC(=N)OC=N1 3.56445 1.140570 0.918280 1.7443 80.93 -0.2327 -0.0507 0.1820 1274.3150 0.137043 -418.053074 -418.044895 -418.043951 -418.086315 30.329 -1718.092659 -1728.069425 -1737.552341 -1602.451536 31396 gdb_31397 CCc1cc[nH]c(=O)c1 3.24879 1.128860 0.894760 4.2213 83.21 -0.2122 -0.0319 0.1804 1310.8951 0.149686 -402.032086 -402.023865 -402.022920 -402.065346 31.165 -1853.526672 -1864.366262 -1874.441547 -1731.520097 31397 gdb_31398 CCc1cc(=O)[nH]cn1 3.49027 1.138940 0.913010 2.4860 78.75 -0.2396 -0.0415 0.1981 1273.1397 0.138161 -418.090618 -418.082567 -418.081623 -418.123742 29.976 -1741.651857 -1751.708944 -1761.191860 -1625.937315 31398 gdb_31399 CCc1ccoc(=O)c1 3.34812 1.127390 0.899790 4.9657 79.22 -0.2331 -0.0520 0.1811 1289.9016 0.136446 -421.896476 -421.888298 -421.887354 -421.929823 30.410 -1780.701115 -1790.679135 -1800.162051 -1665.486697 31399 gdb_31400 CCc1cc(=O)ocn1 3.57881 1.141270 0.919790 3.1836 74.82 -0.2602 -0.0629 0.1973 1251.2140 0.124860 -437.956907 -437.948878 -437.947933 -437.990104 29.349 -1670.017940 -1679.200279 -1688.089571 -1561.086770 31400 gdb_31401 CCC1=NC(=N)NC=N1 2.93248 1.355520 0.937600 2.2953 78.93 -0.2315 -0.0481 0.1834 1225.8097 0.138378 -414.246150 -414.237999 -414.237054 -414.279349 30.164 -1678.374477 -1688.368185 -1697.850474 -1562.346808 31401 gdb_31402 CCC1=NC(=N)OC=C1 2.92960 1.326140 0.923190 4.6927 80.29 -0.2306 -0.0564 0.1742 1243.0024 0.136265 -418.044884 -418.036571 -418.035627 -418.078479 30.671 -1712.953360 -1722.846040 -1732.328956 -1597.534375 31402 gdb_31403 CCC1=NC(=N)OC=N1 3.02027 1.345050 0.941270 2.9756 75.34 -0.2578 -0.0669 0.1909 1209.3975 0.124736 -434.108075 -434.099932 -434.098987 -434.141476 29.577 -1604.002110 -1613.112286 -1622.001578 -1494.838762 31403 gdb_31404 CCc1cc[nH]c(=O)n1 2.86233 1.335780 0.920990 5.5040 78.46 -0.2340 -0.0473 0.1866 1240.4302 0.137517 -418.086333 -418.078155 -418.077211 -418.119709 30.325 -1738.962981 -1748.940374 -1758.423290 -1623.406571 31404 gdb_31405 CCc1nc[nH]c(=O)n1 2.95039 1.355000 0.939160 3.9680 73.46 -0.2605 -0.0574 0.2031 1206.3407 0.125959 -434.146877 -434.138874 -434.137930 -434.180050 29.177 -1628.350714 -1637.548741 -1646.438661 -1519.044294 31405 gdb_31406 CCc1ccoc(=O)n1 2.94086 1.329640 0.926010 5.6224 74.44 -0.2589 -0.0678 0.1910 1220.8933 0.124109 -437.950447 -437.942282 -437.941338 -437.983972 29.691 -1665.964231 -1675.061229 -1683.951149 -1557.238885 31406 gdb_31407 CCc1ncoc(=O)n1 3.03145 1.348990 0.944290 3.6959 69.55 -0.2830 -0.0791 0.2039 1187.2373 0.112523 -454.012700 -454.004683 -454.003739 -454.046050 28.651 -1556.424378 -1564.725067 -1573.021991 -1453.966591 31407 gdb_31408 CNC1=CC(=N)OC=C1 3.85677 1.114370 0.870770 5.1540 84.79 -0.1860 -0.0245 0.1614 1298.0755 0.137140 -418.038715 -418.030251 -418.029307 -418.072063 31.553 -1709.082257 -1718.880183 -1728.363099 -1593.508277 31408 gdb_31409 CNC1=CC(=N)OC=N1 4.08774 1.137510 0.896360 3.4962 81.10 -0.1984 -0.0344 0.1640 1254.2066 0.125646 -434.104631 -434.096242 -434.095298 -434.138364 30.306 -1601.840969 -1610.796778 -1619.686698 -1492.885954 31409 gdb_31410 CNc1cc[nH]c(=O)c1 2.98017 1.265780 0.893950 5.3430 81.28 -0.1987 -0.0106 0.1881 1258.8879 0.138193 -418.081987 -418.073652 -418.072708 -418.114884 31.438 -1736.235827 -1746.114701 -1755.597617 -1620.378840 31410 gdb_31411 CNc1cc(=O)[nH]cn1 4.02355 1.135280 0.891120 3.6916 78.23 -0.2072 -0.0246 0.1825 1251.7734 0.126724 -434.143821 -434.135541 -434.134597 -434.177329 30.033 -1626.433047 -1635.457254 -1644.347174 -1517.336842 31411 gdb_31412 CNc1ccoc(=O)c1 3.06649 1.260780 0.898490 6.8022 77.37 -0.2130 -0.0267 0.1862 1238.8047 0.124759 -437.949340 -437.940777 -437.939833 -437.984044 30.776 -1665.269579 -1674.116828 -1683.006748 -1557.284065 31412 gdb_31413 CNc1cc(=O)ocn1 4.09587 1.134650 0.893530 5.2886 75.07 -0.2212 -0.0400 0.1812 1234.7705 0.113553 -454.012507 -454.004241 -454.003297 -454.046852 29.283 -1556.303269 -1564.447708 -1572.744632 -1454.469853 31413 gdb_31414 CNC1=NC(=N)OC=C1 3.02304 1.363880 0.945420 5.8393 78.77 -0.2132 -0.0317 0.1816 1195.1688 0.125221 -434.105497 -434.096907 -434.095963 -434.139936 30.712 -1602.384392 -1611.214071 -1620.103991 -1493.872398 31414 gdb_31415 CNC1=NC(=N)OC=N1 4.03915 1.200140 0.930660 4.3285 75.96 -0.2260 -0.0453 0.1807 1202.7229 0.114293 -450.170292 -450.162153 -450.161209 -450.203774 29.026 -1494.439666 -1502.663172 -1510.960096 -1391.704520 31415 gdb_31416 CNc1cc[nH]c(=O)n1 2.94767 1.376710 0.943940 6.1188 76.97 -0.2231 -0.0231 0.2000 1191.5792 0.126332 -434.146444 -434.137937 -434.136993 -434.181026 30.432 -1628.079003 -1636.960765 -1645.850685 -1519.656743 31416 gdb_31417 CNc1nc[nH]c(=O)n1 3.05491 1.394810 0.963330 4.3912 72.22 -0.2434 -0.0334 0.2100 1157.4503 0.115302 -450.211702 -450.203566 -450.202621 -450.245529 28.836 -1520.424814 -1528.650202 -1536.946499 -1417.906159 31417 gdb_31418 CNc1ccoc(=O)n1 3.02354 1.371980 0.949320 7.0656 72.97 -0.2455 -0.0398 0.2057 1171.8191 0.113294 -454.013411 -454.005073 -454.004128 -454.047423 29.581 -1556.870537 -1564.969795 -1573.266092 -1454.828161 31418 gdb_31419 CNc1ncoc(=O)n1 3.12758 1.390280 0.968260 5.3315 68.45 -0.2618 -0.0501 0.2117 1138.7386 0.102061 -470.080578 -470.072478 -470.071534 -470.114604 28.214 -1450.414262 -1457.773688 -1465.477616 -1354.758046 31419 gdb_31420 COC1=CC(=N)NC=N1 3.99655 1.172900 0.911990 4.1414 79.19 -0.2007 -0.0310 0.1697 1232.3343 0.126409 -434.106257 -434.098274 -434.097329 -434.139050 29.638 -1602.861299 -1612.071876 -1620.961169 -1493.316425 31420 gdb_31421 COC1=CC(=N)OC=C1 3.10348 1.290530 0.916820 3.0329 77.87 -0.2054 -0.0302 0.1752 1219.6330 0.125182 -437.913799 -437.905942 -437.904997 -437.946289 29.737 -1642.967282 -1652.257552 -1661.146845 -1533.592463 31421 gdb_31422 COC1=CC(=N)OC=N1 4.12163 1.174380 0.919270 3.4412 75.33 -0.2171 -0.0481 0.1690 1209.1044 0.113281 -453.976417 -453.968481 -453.967537 -454.009331 28.813 -1533.656469 -1542.007986 -1550.304910 -1430.925088 31422 gdb_31423 COc1cc[nH]c(=O)c1 3.02418 1.296060 0.912510 3.3704 76.11 -0.2118 -0.0215 0.1902 1218.6479 0.126244 -437.954500 -437.946753 -437.945809 -437.986820 29.494 -1668.507525 -1677.866822 -1686.756742 -1559.026030 31423 gdb_31424 COc1cc(=O)[nH]cn1 4.05282 1.170040 0.913150 4.0942 72.95 -0.2266 -0.0383 0.1883 1208.1906 0.114544 -454.016333 -454.008594 -454.007650 -454.048916 28.346 -1558.704118 -1567.179255 -1575.476179 -1455.765032 31424 gdb_31425 COc1ccoc(=O)c1 3.11097 1.292910 0.918680 4.6432 72.12 -0.2311 -0.0403 0.1907 1197.4576 0.113107 -457.819723 -457.812047 -457.811103 -457.852088 28.676 -1596.204683 -1604.719981 -1613.016905 -1493.488990 31425 gdb_31426 COc1cc(=O)ocn1 4.12644 1.175530 0.920210 4.4661 69.27 -0.2437 -0.0570 0.1867 1186.2264 0.101197 -473.883085 -473.875327 -473.874382 -473.915802 27.830 -1487.360737 -1494.935398 -1502.638699 -1391.243301 31426 gdb_31427 COC1=NC(=N)NC=N1 3.06487 1.442740 0.987060 1.0271 72.12 -0.2303 -0.0404 0.1899 1134.4284 0.115589 -450.177624 -450.169981 -450.169037 -450.210052 28.074 -1499.040562 -1507.575312 -1515.872236 -1395.644022 31427 gdb_31428 COC1=NC(=N)OC=C1 3.05811 1.404640 0.968390 3.6886 73.36 -0.2294 -0.0453 0.1841 1153.6284 0.113416 -453.978752 -453.970919 -453.969974 -454.011509 28.736 -1535.121702 -1543.537853 -1551.834150 -1432.291803 31428 gdb_31429 COC1=NC(=N)OC=N1 3.15194 1.434300 0.991890 1.7661 68.53 -0.2526 -0.0580 0.1947 1117.2899 0.102026 -470.040179 -470.032543 -470.031598 -470.072797 27.495 -1425.063526 -1432.714116 -1440.417417 -1328.523777 31429 gdb_31430 COc1cc[nH]c(=O)n1 2.98710 1.414470 0.965740 4.3114 71.81 -0.2349 -0.0367 0.1982 1151.1924 0.114617 -454.020417 -454.012719 -454.011775 -454.052888 28.412 -1561.266865 -1569.767729 -1578.064653 -1458.257497 31430 gdb_31431 COc1nc[nH]c(=O)n1 3.07827 1.444740 0.989380 2.6358 66.86 -0.2656 -0.0488 0.2168 1114.3018 0.103220 -470.079606 -470.072109 -470.071164 -470.111978 27.093 -1449.804324 -1457.542137 -1465.245438 -1353.110207 31431 gdb_31432 COc1ccoc(=O)n1 3.06629 1.409980 0.971750 4.7842 67.81 -0.2595 -0.0550 0.2045 1131.3852 0.101328 -473.885313 -473.877645 -473.876701 -473.917942 27.706 -1488.758827 -1496.389964 -1504.093892 -1392.586171 31432 gdb_31433 COc1ncoc(=O)n1 3.15705 1.440010 0.995140 2.8558 63.05 -0.2896 -0.0677 0.2218 1095.4147 0.089873 -489.946236 -489.938731 -489.937787 -489.978775 26.543 -1378.384387 -1385.228628 -1392.339560 -1288.532628 31433 gdb_31434 NCC1=NC(=N)NC=N1 2.96816 1.347830 0.936620 2.6605 74.85 -0.2362 -0.0527 0.1835 1197.1581 0.127744 -430.288690 -430.280572 -430.279628 -430.321996 29.640 -1556.464538 -1565.589774 -1574.479694 -1446.881387 31434 gdb_31435 OCC1=CC(=N)OC=C1 3.00476 1.246100 0.885670 4.7878 78.03 -0.2079 -0.0371 0.1708 1245.1977 0.124751 -437.910809 -437.902617 -437.901673 -437.944007 30.318 -1641.091030 -1650.171085 -1659.061005 -1532.160487 31435 gdb_31436 OCC1=CC(=N)OC=N1 3.88530 1.129530 0.901550 2.1432 73.18 -0.2427 -0.0614 0.1813 1223.7494 0.113798 -453.973050 -453.965262 -453.964318 -454.005902 28.766 -1531.543646 -1539.988035 -1548.284959 -1428.773360 31436 gdb_31437 c1c[nH]c(=O)cc1CO 2.92787 1.252570 0.882090 5.3591 75.95 -0.2109 -0.0284 0.1825 1244.0540 0.125839 -437.950990 -437.942903 -437.941959 -437.984102 30.070 -1666.304969 -1675.450913 -1684.340833 -1557.320461 31437 gdb_31438 c1c(nc[nH]c1=O)CO 3.90019 1.120550 0.888530 2.9634 71.12 -0.2485 -0.0537 0.1948 1226.2378 0.114876 -454.011413 -454.003759 -454.002815 -454.044189 28.371 -1555.616774 -1564.145249 -1572.442173 -1452.798797 31438 gdb_31439 c1coc(=O)cc1CO 3.01392 1.248670 0.887770 6.2002 72.01 -0.2321 -0.0490 0.1830 1222.6013 0.112607 -457.815510 -457.807497 -457.806553 -457.848582 29.297 -1593.560988 -1601.864815 -1610.161739 -1491.288944 31439 gdb_31440 c1c(ncoc1=O)CO 3.10358 1.254900 0.901700 3.0126 66.82 -0.2644 -0.0657 0.1987 1191.7148 0.101348 -473.876783 -473.869091 -473.868147 -473.909425 28.068 -1483.406176 -1491.022252 -1498.726180 -1387.241676 31440 gdb_31441 OCC1=NC(=N)NC=N1 2.96811 1.388100 0.951330 3.7282 72.22 -0.2449 -0.0619 0.1830 1156.7092 0.115214 -450.169425 -450.161748 -450.160804 -450.201978 28.467 -1493.895616 -1502.409031 -1510.705955 -1390.577514 31441 gdb_31442 OCC1=NC(=N)OC=C1 2.95899 1.361760 0.937990 5.2693 73.66 -0.2437 -0.0698 0.1739 1171.9031 0.113111 -453.968675 -453.960900 -453.959956 -454.001496 28.861 -1528.798294 -1537.250840 -1545.547764 -1426.008555 31442 gdb_31443 OCC1=NC(=N)OC=N1 3.05569 1.376540 0.954600 4.0539 68.79 -0.2711 -0.0805 0.1906 1140.6872 0.101488 -470.030437 -470.022749 -470.021805 -470.063199 27.933 -1418.950334 -1426.568293 -1434.272221 -1322.500945 31443 gdb_31444 c1c[nH]c(=O)nc1CO 2.95654 1.320140 0.917850 6.5895 71.90 -0.2337 -0.0475 0.1861 1193.4354 0.113695 -453.998805 -453.990787 -453.989843 -454.032137 29.120 -1547.705140 -1556.005202 -1564.302126 -1445.236058 31444 gdb_31445 c1[nH]c(=O)nc(n1)CO 2.98584 1.388110 0.953140 5.2350 66.85 -0.2666 -0.0714 0.1953 1137.2260 0.102805 -470.070190 -470.062680 -470.061736 -470.102673 27.442 -1443.895699 -1451.625355 -1459.329283 -1347.271236 31445 gdb_31446 c1coc(=O)nc1CO 2.97351 1.364210 0.940610 5.4672 67.93 -0.2699 -0.0815 0.1884 1150.4434 0.100914 -473.873616 -473.865977 -473.865033 -473.906366 27.902 -1481.418855 -1489.068189 -1496.772117 -1385.322126 31446 gdb_31447 c1nc(nc(=O)o1)CO 3.07083 1.378960 0.957240 3.6038 63.17 -0.2813 -0.0928 0.1885 1119.3287 0.089204 -489.934436 -489.926852 -489.925908 -489.967172 27.042 -1370.979781 -1377.774448 -1384.885380 -1281.251641 31447 gdb_31448 CCc1cc(c[nH]1)C#C 5.15306 0.847940 0.771630 3.0037 90.80 -0.1983 0.0186 0.2169 1498.3161 0.147607 -364.830705 -364.821693 -364.820749 -364.864789 33.831 -1863.834134 -1874.177993 -1884.253905 -1742.600651 31448 gdb_31449 CCc1cc(c[nH]1)C#N 5.18311 0.848430 0.772530 6.7179 84.03 -0.2254 -0.0035 0.2219 1466.5288 0.137746 -380.939290 -380.930743 -380.929798 -380.973174 31.329 -1783.368028 -1793.114498 -1802.596786 -1668.386416 31449 gdb_31450 CCc1cc(co1)C#C 5.60190 0.850620 0.780110 1.0033 86.05 -0.2155 -0.0040 0.2116 1470.3828 0.135076 -384.699254 -384.690516 -384.689572 -384.733067 32.389 -1793.618387 -1803.245630 -1812.728546 -1678.952413 31450 gdb_31451 CCc1cc(co1)C#N 5.62199 0.851210 0.780950 4.7298 79.62 -0.2430 -0.0275 0.2155 1439.1015 0.125022 -400.805354 -400.797029 -400.796084 -400.838982 30.069 -1711.592921 -1720.590145 -1729.479437 -1603.188231 31451 gdb_31452 CCc1[nH]cc(n1)C#C 4.62445 0.913040 0.813120 4.0794 86.11 -0.2099 0.0091 0.2190 1424.2452 0.136138 -380.890489 -380.881692 -380.880748 -380.924734 32.491 -1752.744961 -1762.334554 -1771.817470 -1637.989880 31452 gdb_31453 CCc1[nH]cc(n1)C#N 4.68769 0.911120 0.813580 7.5558 79.47 -0.2421 -0.0145 0.2276 1395.0453 0.126085 -396.997111 -396.988728 -396.987784 -397.031454 30.121 -1671.047054 -1680.007255 -1688.897175 -1562.730843 31453 gdb_31454 CCc1nc(co1)C#C 5.39988 0.894290 0.811870 1.7348 81.43 -0.2291 -0.0146 0.2146 1410.1274 0.123596 -400.760199 -400.751648 -400.750704 -400.794089 31.160 -1683.257752 -1692.113159 -1701.003079 -1575.017470 31454 gdb_31455 CCc1nc(co1)C#N 5.41955 0.894710 0.812920 5.3653 75.10 -0.2629 -0.0392 0.2237 1380.0604 0.113411 -416.864202 -416.856046 -416.855102 -416.897894 28.935 -1599.916399 -1608.130492 -1616.427416 -1497.929244 31455 gdb_31456 CNc1cc(c[nH]1)C#C 5.22349 0.871510 0.786130 2.7271 87.31 -0.1903 0.0199 0.2101 1447.5445 0.136330 -380.867721 -380.858768 -380.857824 -380.901758 33.289 -1738.457836 -1747.949537 -1757.432453 -1623.572233 31456 gdb_31457 CNc1cc(c[nH]1)C#N 5.35728 0.868450 0.784990 6.5855 80.78 -0.2112 -0.0020 0.2091 1418.3872 0.126428 -396.976444 -396.967930 -396.966986 -397.010364 30.844 -1658.078326 -1666.956323 -1675.846243 -1549.496679 31457 gdb_31458 CNc1cc(co1)C#C 6.61163 0.861950 0.775160 2.1749 83.75 -0.1869 0.0033 0.1902 1433.0925 0.123648 -400.738471 -400.729685 -400.728741 -400.772306 32.269 -1669.623236 -1678.331179 -1687.221099 -1561.348441 31458 gdb_31459 CNc1cc(co1)C#N 6.69553 0.862320 0.774510 5.8425 77.50 -0.2059 -0.0195 0.1863 1402.4459 0.113551 -416.845201 -416.836810 -416.835866 -416.878848 30.016 -1587.993101 -1596.059729 -1604.356653 -1485.977708 31459 gdb_31460 CNc1[nH]cc(n1)C#C 6.14374 0.894240 0.791780 4.5309 83.58 -0.1886 0.0142 0.2029 1407.0283 0.124718 -396.932875 -396.924076 -396.923132 -396.966515 32.382 -1630.738386 -1639.437544 -1648.327464 -1521.981036 31460 gdb_31461 CNc1[nH]cc(n1)C#N 6.24158 0.893560 0.791040 8.3073 77.03 -0.2117 -0.0085 0.2032 1377.5097 0.114642 -413.040151 -413.031773 -413.030829 -413.073563 30.078 -1549.450870 -1557.525029 -1565.821953 -1446.927822 31461 gdb_31462 CNc1nc(co1)C#C 6.65142 0.900030 0.800340 2.5866 79.05 -0.2029 -0.0047 0.1982 1379.2355 0.112333 -416.805599 -416.797022 -416.796078 -416.839093 31.009 -1563.142489 -1571.092401 -1579.389325 -1461.031087 31462 gdb_31463 CNc1nc(co1)C#N 6.71679 0.899790 0.800050 6.5140 72.80 -0.2257 -0.0286 0.1971 1349.8835 0.102111 -432.910515 -432.902301 -432.901356 -432.943861 28.845 -1480.374052 -1487.662569 -1495.365870 -1384.547153 31463 gdb_31464 COc1cc(c[nH]1)C#C 4.36263 0.964170 0.793640 2.4576 82.56 -0.1878 0.0190 0.2067 1384.7411 0.123743 -400.744889 -400.736165 -400.735221 -400.778297 32.476 -1673.650589 -1682.397437 -1691.287357 -1565.107847 31464 gdb_31465 COc1cc(c[nH]1)C#N 4.40038 0.963850 0.794670 6.2087 76.14 -0.2115 -0.0035 0.2080 1354.4718 0.113911 -416.853394 -416.845159 -416.844215 -416.886541 29.941 -1593.134282 -1601.298802 -1609.595726 -1490.805134 31465 gdb_31466 COc1cc(co1)C#C 6.97865 0.878540 0.784190 1.7544 78.89 -0.2014 -0.0019 0.1996 1392.8456 0.111053 -420.611865 -420.603274 -420.602329 -420.646011 31.034 -1602.447770 -1610.389524 -1618.685821 -1501.105694 31466 gdb_31467 COc1cc(co1)C#N 6.99279 0.879230 0.784920 5.5357 72.67 -0.2239 -0.0258 0.1981 1361.8137 0.100989 -436.717739 -436.709568 -436.708624 -436.751572 28.723 -1520.280487 -1527.596614 -1535.300542 -1425.119375 31467 gdb_31468 COc1[nH]cc(n1)C#C 4.07632 1.046900 0.837370 2.9033 78.09 -0.2012 0.0083 0.2095 1311.1745 0.112539 -416.811019 -416.802551 -416.801607 -416.844241 31.004 -1566.543588 -1574.561898 -1582.858822 -1464.261504 31468 gdb_31469 COc1[nH]cc(n1)C#N 4.11657 1.045660 0.838260 6.5480 71.77 -0.2296 -0.0155 0.2141 1282.6866 0.102522 -432.917531 -432.909509 -432.908565 -432.950529 28.615 -1484.776655 -1492.185654 -1499.889582 -1388.731383 31469 gdb_31470 COc1nc(co1)C#C 6.89440 0.919290 0.815340 3.2254 74.24 -0.2212 -0.0127 0.2084 1336.1660 0.099858 -436.674591 -436.666329 -436.665385 -436.707862 29.594 -1493.204729 -1500.463753 -1508.167681 -1397.690956 31470 gdb_31471 COc1nc(co1)C#N 6.92461 0.919610 0.816020 6.6239 68.03 -0.2496 -0.0379 0.2117 1306.4185 0.089683 -452.778262 -452.770398 -452.769453 -452.811323 27.370 -1409.655043 -1416.274635 -1423.384940 -1320.386868 31471 gdb_31472 C#Cc1coc(n1)CN 3.97529 1.002240 0.807720 1.4776 76.76 -0.2330 -0.0184 0.2147 1353.8103 0.112858 -416.801553 -416.793090 -416.792146 -416.835286 30.650 -1560.603588 -1568.625035 -1576.921959 -1458.642160 31472 gdb_31473 c1c(nc(o1)CN)C#N 5.92243 0.888140 0.802390 6.0215 71.19 -0.2609 -0.0405 0.2204 1356.1727 0.102567 -432.901566 -432.893495 -432.892551 -432.935060 28.440 -1474.758474 -1482.136725 -1489.840653 -1379.024446 31473 gdb_31474 C#Cc1cc([nH]c1)CO 6.34056 0.837700 0.753350 3.4179 83.67 -0.1991 0.0190 0.2180 1447.3194 0.124313 -400.750929 -400.742264 -400.741320 -400.784463 32.297 -1677.440744 -1686.224615 -1695.114535 -1568.977068 31474 gdb_31475 c1c(c[nH]c1CO)C#N 4.20867 0.927540 0.770880 7.6503 76.78 -0.2266 -0.0040 0.2226 1387.5808 0.114032 -416.855052 -416.846666 -416.845721 -416.889175 30.069 -1594.174692 -1602.244458 -1610.540754 -1492.457993 31475 gdb_31476 C#Cc1cc(oc1)CO 4.33222 0.926190 0.772870 1.0307 78.03 -0.2220 -0.0101 0.2119 1396.7053 0.111740 -420.616873 -420.608460 -420.607516 -420.650373 30.944 -1605.590336 -1613.643786 -1621.940710 -1503.842889 31476 gdb_31477 c1c(coc1CO)C#N 4.36083 0.926380 0.772880 4.0777 71.68 -0.2492 -0.0331 0.2161 1367.2242 0.101613 -436.722382 -436.714373 -436.713429 -436.755692 28.667 -1523.194011 -1530.611795 -1538.315723 -1427.704712 31477 gdb_31478 C#Cc1c[nH]c(n1)CO 6.43828 0.876780 0.777680 4.0125 78.52 -0.2092 0.0111 0.2203 1389.7743 0.112643 -416.811012 -416.802457 -416.801513 -416.844706 31.132 -1566.539195 -1574.502912 -1582.799836 -1464.553295 31478 gdb_31479 c1c(nc([nH]1)CO)C#N 6.48559 0.878320 0.778570 7.7470 71.88 -0.2412 -0.0124 0.2288 1358.0113 0.102560 -432.917717 -432.909562 -432.908618 -432.951358 28.786 -1484.893372 -1492.218912 -1499.922840 -1389.251588 31479 gdb_31480 C#Cc1coc(n1)CO 3.95794 1.025760 0.818780 2.5294 73.45 -0.2401 -0.0261 0.2140 1312.0026 0.099752 -436.678940 -436.670435 -436.669491 -436.714117 29.902 -1495.933765 -1503.040305 -1510.744233 -1401.616025 31480 gdb_31481 c1c(nc(o1)CO)C#N 4.03198 1.015440 0.816340 4.2436 67.26 -0.2725 -0.0499 0.2226 1289.2921 0.089707 -452.781321 -452.773358 -452.772414 -452.814707 27.680 -1411.574593 -1418.132062 -1425.242994 -1322.510358 31481 gdb_31482 Cc1cc([nH]c1C)CO 3.11482 1.047250 0.820840 1.0243 85.58 -0.1905 0.0356 0.2261 1436.3584 0.170369 -403.196236 -403.186111 -403.185167 -403.232371 36.044 -1956.189654 -1967.611573 -1978.873477 -1822.616206 31482 gdb_31483 Cc1cc(oc1C)CO 3.10248 1.071110 0.845270 2.0191 80.98 -0.2081 0.0170 0.2251 1398.5462 0.157855 -423.066654 -423.056837 -423.055893 -423.101963 34.805 -1887.146721 -1897.873360 -1908.542268 -1759.792515 31483 gdb_31484 Cc1c(oc(n1)CN)C 3.14164 1.111730 0.837410 2.1720 79.65 -0.2196 0.0148 0.2344 1396.8671 0.159165 -419.255264 -419.245455 -419.244511 -419.290634 34.463 -1844.626084 -1855.357115 -1866.026023 -1716.949965 31484 gdb_31485 Cc1c(nc([nH]1)CO)C 3.14920 1.113170 0.839840 2.9336 80.77 -0.1966 0.0380 0.2346 1384.2172 0.158836 -419.259061 -419.249147 -419.248203 -419.294480 34.949 -1847.008736 -1857.673879 -1868.342787 -1719.363365 31485 gdb_31486 Cc1c(oc(n1)CO)C 3.15662 1.132770 0.846770 3.2379 76.31 -0.2271 0.0069 0.2339 1356.6339 0.146246 -439.133560 -439.123901 -439.122957 -439.168643 33.667 -1780.526667 -1790.463272 -1800.539184 -1659.408017 31486 gdb_31487 Cc1c(cc([nH]1)CO)N 3.20479 1.046410 0.823210 1.5464 82.06 -0.1750 0.0359 0.2109 1402.9371 0.159465 -419.239563 -419.229548 -419.228604 -419.275188 35.883 -1834.773565 -1845.375330 -1856.044238 -1707.257461 31487 gdb_31488 Cc1c(cc(o1)CO)N 3.13869 1.078650 0.849730 2.2510 77.72 -0.1887 0.0192 0.2079 1363.1434 0.147019 -439.110234 -439.100590 -439.099646 -439.145185 34.584 -1765.889392 -1775.835410 -1785.911322 -1644.687911 31488 gdb_31489 Cc1c(nc(o1)CN)N 3.06208 1.123320 0.879400 2.6083 77.21 -0.1926 0.0104 0.2031 1341.7303 0.148503 -435.300897 -435.291269 -435.290324 -435.336262 34.147 -1724.657031 -1734.612461 -1744.687746 -1603.355148 31489 gdb_31490 Cc1c(nc([nH]1)CO)N 3.20939 1.117860 0.843690 2.3836 77.49 -0.1745 0.0376 0.2121 1349.9858 0.148087 -435.306124 -435.296371 -435.295426 -435.341048 34.670 -1727.937020 -1737.814012 -1747.889296 -1606.358407 31490 gdb_31491 Cc1c(nc(o1)CO)N 3.21918 1.141040 0.852370 3.2227 73.11 -0.1993 0.0086 0.2079 1322.6186 0.135319 -455.179833 -455.170220 -455.169275 -455.214974 33.519 -1660.959220 -1670.035510 -1679.517798 -1546.254340 31491 gdb_31492 Cc1cc([nH]c1N)CO 3.20994 1.044550 0.825040 1.6596 81.94 -0.1811 0.0401 0.2212 1406.0579 0.159696 -419.241277 -419.231435 -419.230491 -419.276353 35.685 -1835.849116 -1846.559439 -1857.228347 -1707.988509 31492 gdb_31493 Cc1c([nH]c(n1)CO)N 3.23028 1.109840 0.844540 2.4149 76.88 -0.1909 0.0396 0.2306 1354.7068 0.147870 -435.302991 -435.293171 -435.292227 -435.338287 34.660 -1725.971035 -1735.805983 -1745.881895 -1604.625854 31493 gdb_31494 Cc1cc(oc1N)CO 3.19854 1.067340 0.849490 2.5576 78.11 -0.1828 0.0276 0.2104 1368.9401 0.146904 -439.112377 -439.102667 -439.101723 -439.147422 34.663 -1767.234144 -1777.138746 -1787.214658 -1646.091649 31494 gdb_31495 Cc1c(oc(n1)CO)N 3.11849 1.111030 0.880450 2.7075 74.26 -0.1977 0.0101 0.2077 1322.0683 0.135584 -455.176370 -455.166899 -455.165955 -455.211499 33.391 -1658.786156 -1667.951552 -1677.434468 -1544.073746 31495 gdb_31496 Cc1c(cc([nH]1)CO)O 3.22506 1.051200 0.824200 0.6958 78.05 -0.1792 0.0330 0.2122 1376.8045 0.146881 -439.118478 -439.108656 -439.107712 -439.153715 35.075 -1771.062576 -1780.896897 -1790.972809 -1650.040563 31496 gdb_31497 Cc1c(cc(o1)CO)O 3.27721 1.059900 0.819810 1.0547 73.84 -0.1949 0.0173 0.2122 1364.6579 0.134246 -458.987136 -458.977593 -458.976649 -459.022051 33.718 -1700.915228 -1710.036071 -1719.518987 -1586.428721 31497 gdb_31498 Cc1c(nc(o1)CN)O 3.25251 1.118950 0.844840 0.6081 72.53 -0.2053 0.0096 0.2149 1339.3762 0.135982 -455.181670 -455.172298 -455.171354 -455.216955 33.067 -1662.111954 -1671.339474 -1680.822390 -1547.497435 31498 gdb_31499 Cc1c(nc([nH]1)CO)O 3.23062 1.122880 0.845680 3.0346 73.45 -0.1827 0.0334 0.2161 1324.2218 0.135818 -455.187798 -455.178410 -455.177466 -455.222294 33.530 -1665.957329 -1675.174809 -1684.657725 -1550.847705 31499 gdb_31500 Cc1c(nc(o1)CO)O 3.27571 1.137410 0.853450 1.5888 69.16 -0.2129 0.0016 0.2145 1301.0109 0.122932 -475.059309 -475.049978 -475.049034 -475.094335 32.383 -1597.600263 -1605.964958 -1614.854878 -1489.560784 31500 gdb_31501 Cc1cc([nH]c1O)CO 3.24684 1.044950 0.827750 1.7753 77.74 -0.1798 0.0428 0.2226 1382.5721 0.146902 -439.119532 -439.109772 -439.108828 -439.154835 34.983 -1771.723971 -1781.597197 -1791.673109 -1650.743373 31501 gdb_31502 Cc1c([nH]c(n1)CO)O 3.22690 1.093690 0.848180 2.1422 73.11 -0.1928 0.0310 0.2238 1335.8725 0.135513 -455.181676 -455.172169 -455.171225 -455.216726 33.712 -1662.115719 -1671.258525 -1680.741441 -1547.353735 31502 gdb_31503 CC1=C([O-])OC(C[NH3+])=C1 1.85668 1.190070 0.731040 6.0164 83.32 -0.2295 -0.0780 0.1515 1555.6453 0.142688 -439.135309 -439.123651 -439.122707 -439.175135 38.325 -1781.624180 -1790.306395 -1800.382307 -1663.481806 31503 gdb_31504 CCc1cc(c([nH]1)C)C 3.02674 1.036200 0.826680 1.6797 92.84 -0.1817 0.0504 0.2321 1498.4868 0.193411 -367.273576 -367.263050 -367.262106 -367.310066 37.685 -2141.054433 -2154.002454 -2166.450350 -1994.588812 31504 gdb_31505 CCc1cc(c(o1)C)C 3.04457 1.077480 0.849610 0.3621 88.57 -0.1970 0.0304 0.2273 1451.1966 0.181134 -387.147632 -387.137548 -387.136604 -387.183110 36.187 -2074.294378 -2086.631205 -2098.486105 -1933.931282 31505 gdb_31506 CCc1cc(c([nH]1)N)C 3.10511 1.035630 0.831200 0.8749 88.39 -0.1832 0.0548 0.2380 1467.4127 0.182682 -383.318659 -383.308350 -383.307406 -383.354499 37.253 -2020.740250 -2032.935260 -2044.790160 -1880.244122 31506 gdb_31507 CCc1cc(c(o1)N)C 3.14200 1.074650 0.853960 0.7990 84.55 -0.1992 0.0291 0.2283 1420.6504 0.170244 -403.193585 -403.183639 -403.182695 -403.228945 35.837 -1954.526128 -1966.060371 -1977.322275 -1820.466360 31507 gdb_31508 CCc1cc(c([nH]1)O)C 3.15178 1.038700 0.831560 0.6109 84.70 -0.1701 0.0596 0.2297 1443.5219 0.169813 -403.196668 -403.186412 -403.185468 -403.232593 36.713 -1956.460738 -1967.800453 -1979.062357 -1822.755513 31508 gdb_31509 CCc1cc(c([nH]1)C)N 3.10770 1.035880 0.831370 1.4407 89.19 -0.1686 0.0505 0.2192 1463.9542 0.182507 -383.316869 -383.306446 -383.305502 -383.352972 37.499 -2019.617009 -2031.740483 -2043.595383 -1879.285916 31509 gdb_31510 CCc1cc(c(o1)C)N 3.07919 1.085600 0.853610 1.3242 85.22 -0.1793 0.0334 0.2128 1416.0764 0.170339 -403.190990 -403.181084 -403.180140 -403.226120 35.946 -1952.897742 -1964.457085 -1975.718989 -1818.693647 31510 gdb_31511 CCc1cc(c(o1)N)N 3.19951 1.080730 0.858150 1.0301 81.28 -0.1795 0.0329 0.2124 1385.1130 0.159948 -419.238609 -419.229153 -419.228209 -419.272886 35.303 -1834.174922 -1845.127464 -1855.796372 -1705.812935 31511 gdb_31512 CCc1cc(c([nH]1)O)N 3.21312 1.038470 0.834350 1.0703 80.99 -0.1646 0.0531 0.2177 1410.5152 0.159128 -419.238252 -419.228326 -419.227382 -419.273191 36.353 -1833.950901 -1844.608514 -1855.277422 -1706.004326 31512 gdb_31513 CCc1cc(c(o1)O)N 3.23169 1.081750 0.859130 0.3179 77.17 -0.1787 0.0334 0.2120 1363.7055 0.147044 -439.113213 -439.103772 -439.102828 -439.147578 34.600 -1767.758741 -1777.832143 -1787.908055 -1646.189540 31513 gdb_31514 CCc1cc(c([nH]1)C)O 3.13053 1.037440 0.831920 1.6252 85.16 -0.1717 0.0481 0.2197 1439.5804 0.169830 -403.196012 -403.185714 -403.184770 -403.231958 36.776 -1956.049092 -1967.362452 -1978.624356 -1822.357045 31514 gdb_31515 CCc1cc(c(o1)C)O 3.12464 1.082730 0.853950 1.6085 81.11 -0.1876 0.0276 0.2152 1392.5542 0.157566 -423.068667 -423.058790 -423.057846 -423.103964 35.164 -1888.409897 -1899.098885 -1909.767793 -1761.048160 31515 gdb_31516 CCc1cc(c([nH]1)N)O 3.17159 1.041350 0.836270 0.7584 80.55 -0.1736 0.0525 0.2262 1408.3439 0.159218 -419.240225 -419.230187 -419.229243 -419.275700 36.254 -1835.188976 -1845.776308 -1856.445216 -1707.578746 31516 gdb_31517 CCc1cc(c(o1)N)O 3.22439 1.080840 0.860570 0.8017 77.72 -0.1740 0.0357 0.2097 1360.7081 0.146816 -439.112051 -439.102453 -439.101509 -439.146746 34.765 -1767.029576 -1777.004459 -1787.080371 -1645.667453 31517 gdb_31518 CCc1cc(c([nH]1)O)O 3.28119 1.036230 0.836820 1.2555 76.68 -0.1681 0.0551 0.2232 1385.0563 0.146717 -439.116601 -439.106975 -439.106031 -439.151132 35.386 -1769.884742 -1779.842055 -1789.917967 -1648.419707 31518 gdb_31519 CCc1nc(c(o1)C)C 3.02112 1.120300 0.873850 1.4837 83.97 -0.2152 0.0172 0.2325 1405.7671 0.169878 -403.213720 -403.203863 -403.202919 -403.249086 34.974 -1967.161021 -1978.751113 -1990.013017 -1833.105019 31519 gdb_31520 CCc1nc(c(o1)N)C 3.10752 1.117760 0.878650 2.2599 79.97 -0.2181 0.0159 0.2340 1375.0783 0.158913 -419.258807 -419.249095 -419.248151 -419.293943 34.681 -1846.849348 -1857.641248 -1868.310156 -1719.026393 31520 gdb_31521 CCc1[nH]c(c(n1)C)O 3.11188 1.082760 0.857960 2.2814 80.34 -0.1858 0.0471 0.2330 1394.0185 0.158578 -419.260166 -419.250218 -419.249274 -419.295904 35.341 -1847.702133 -1858.345941 -1869.014849 -1720.256938 31521 gdb_31522 CCc1nc(c(o1)C)N 3.04758 1.131250 0.879300 1.4092 80.80 -0.1885 0.0184 0.2068 1370.4928 0.159030 -419.260234 -419.250456 -419.249511 -419.295597 34.759 -1847.744804 -1858.495288 -1869.163568 -1720.064292 31522 gdb_31523 CCc1nc(c(o1)N)N 3.14915 1.128510 0.884200 2.0659 76.85 -0.1880 0.0194 0.2074 1338.7532 0.148570 -435.306536 -435.297246 -435.296302 -435.340925 34.202 -1728.195554 -1738.363082 -1748.438994 -1606.281223 31523 gdb_31524 CCc1[nH]c(c(n1)N)O 3.26812 1.074960 0.864610 1.2895 76.36 -0.1855 0.0453 0.2308 1359.4527 0.148722 -435.308602 -435.299297 -435.298353 -435.343276 34.208 -1729.491988 -1739.650103 -1749.726015 -1607.756497 31524 gdb_31525 CCc1[nH]c(c(n1)O)C 3.18852 1.086220 0.847210 2.7156 81.07 -0.1834 0.0365 0.2199 1397.0606 0.159346 -419.267591 -419.257955 -419.257011 -419.302824 34.837 -1852.361387 -1863.200978 -1873.869886 -1724.599300 31525 gdb_31526 CCc1nc(c(o1)C)O 3.08269 1.131610 0.880510 0.9311 76.79 -0.2013 0.0118 0.2131 1346.6974 0.146790 -439.140457 -439.131070 -439.130125 -439.175307 33.535 -1784.854597 -1794.961884 -1805.037169 -1663.589737 31526 gdb_31527 CCc1[nH]c(c(n1)O)N 3.20226 1.092930 0.852670 1.6426 76.30 -0.1858 0.0405 0.2263 1363.5145 0.148616 -435.311318 -435.301861 -435.300917 -435.346464 34.374 -1731.196302 -1741.259036 -1751.334948 -1609.756995 31527 gdb_31528 CCc1nc(c(o1)N)O 3.11841 1.136050 0.885310 1.9756 72.74 -0.2041 0.0113 0.2154 1315.9692 0.135902 -455.183400 -455.174260 -455.173316 -455.217798 33.234 -1663.197544 -1672.570646 -1682.053562 -1548.026425 31528 gdb_31529 CCc1[nH]c(c(n1)O)O 3.17617 1.088990 0.866970 1.5702 72.79 -0.1728 0.0405 0.2132 1334.4990 0.135344 -455.185774 -455.176189 -455.175245 -455.220789 34.229 -1664.687251 -1673.781111 -1683.264027 -1549.903304 31529 gdb_31530 Cc1cc([nH]c1C)NC 3.10142 1.059180 0.840900 1.2497 89.40 -0.1724 0.0553 0.2277 1452.4794 0.182201 -383.310373 -383.299946 -383.299002 -383.346594 37.115 -2015.540710 -2027.661674 -2039.516574 -1875.283664 31530 gdb_31531 Cc1cc(oc1C)NC 3.17040 1.121160 0.852470 1.1705 86.23 -0.1687 0.0467 0.2154 1403.8164 0.169845 -403.186399 -403.176342 -403.175398 -403.221713 35.907 -1950.016848 -1961.481437 -1972.743341 -1815.928215 31531 gdb_31532 Cc1cc(oc1N)NC 3.27475 1.116750 0.856530 1.7919 82.29 -0.1701 0.0458 0.2160 1374.4679 0.159138 -419.232482 -419.222707 -419.221763 -419.267212 35.491 -1830.330174 -1841.082541 -1851.751449 -1702.252449 31532 gdb_31533 Cc1cc([nH]c1O)NC 3.21970 1.057900 0.846230 0.3666 80.97 -0.1655 0.0604 0.2259 1399.2201 0.158506 -419.232963 -419.222757 -419.221813 -419.269037 36.153 -1830.632006 -1841.113916 -1851.782824 -1703.397653 31533 gdb_31534 Cc1cc(oc1O)NC 3.31588 1.115790 0.861310 2.4296 78.03 -0.1686 0.0473 0.2159 1351.3354 0.146315 -439.108083 -439.098337 -439.097393 -439.143081 34.696 -1764.539620 -1774.421632 -1784.497544 -1643.367632 31534 gdb_31535 Cc1c(cc([nH]1)NC)N 3.19482 1.054470 0.844340 1.5523 85.58 -0.1637 0.0541 0.2179 1420.9726 0.171278 -399.353490 -399.343142 -399.342198 -399.389627 36.896 -1893.992844 -1905.274201 -1916.536105 -1760.060461 31535 gdb_31536 Cc1c(cc(o1)NC)N 3.20136 1.132090 0.855870 0.8154 82.69 -0.1591 0.0528 0.2119 1368.2936 0.159074 -419.230120 -419.220232 -419.219287 -419.265069 35.674 -1828.847998 -1839.529456 -1850.197736 -1700.907698 31536 gdb_31537 CNc1cc(c(o1)N)N 3.32856 1.125190 0.860360 1.1139 78.84 -0.1597 0.0526 0.2122 1338.5467 0.148712 -435.278023 -435.268611 -435.267667 -435.312135 35.003 -1710.303390 -1720.394362 -1730.470274 -1588.215239 31537 gdb_31538 CNc1cc(c([nH]1)O)N 3.36903 1.072610 0.822850 1.4830 77.67 -0.1518 0.0569 0.2087 1373.8884 0.148122 -435.275296 -435.265671 -435.264727 -435.309370 35.715 -1708.592173 -1718.549486 -1728.625398 -1586.480176 31538 gdb_31539 CNc1cc(c(o1)O)N 3.35427 1.122200 0.863740 1.1573 74.40 -0.1610 0.0498 0.2108 1317.9524 0.135876 -455.151371 -455.142002 -455.141058 -455.185603 34.207 -1643.099059 -1652.328461 -1661.811377 -1527.823773 31539 gdb_31540 Cc1c(cc([nH]1)NC)O 3.21413 1.058610 0.846290 1.7924 81.65 -0.1668 0.0519 0.2187 1395.0788 0.158542 -419.232790 -419.222527 -419.221583 -419.268848 36.211 -1830.523447 -1840.969589 -1851.638497 -1703.279054 31540 gdb_31541 Cc1c(cc(o1)NC)O 3.24446 1.130540 0.855710 2.4884 78.50 -0.1643 0.0482 0.2125 1344.6986 0.146227 -439.107826 -439.097921 -439.096977 -439.143021 34.976 -1764.378350 -1774.160588 -1784.236500 -1643.329982 31541 gdb_31542 CNc1cc(c([nH]1)N)O 3.25740 1.063090 0.850630 1.4181 77.02 -0.1675 0.0575 0.2251 1363.5469 0.147938 -435.276628 -435.266656 -435.265711 -435.311948 35.744 -1709.428015 -1719.167582 -1729.242867 -1588.097895 31542 gdb_31543 CNc1cc(c(o1)N)O 3.33140 1.129660 0.860170 2.3530 74.17 -0.1645 0.0511 0.2156 1315.7857 0.135372 -455.150917 -455.141204 -455.140260 -455.185680 34.757 -1642.814169 -1651.827709 -1661.310625 -1527.872091 31543 gdb_31544 CNc1cc(c([nH]1)O)O 3.36710 1.052630 0.850310 1.5691 72.92 -0.1668 0.0558 0.2226 1343.4100 0.135458 -455.152930 -455.143399 -455.142455 -455.187459 34.778 -1644.077345 -1653.205091 -1662.688007 -1528.988429 31544 gdb_31545 CNc1cc(c(o1)O)O 3.33251 1.130730 0.863330 2.7867 70.28 -0.1663 0.0466 0.2129 1293.8965 0.122665 -475.025641 -475.016096 -475.015152 -475.060408 33.745 -1576.473290 -1584.703698 -1593.593618 -1468.271286 31545 gdb_31546 Cc1c(oc(n1)NC)C 3.18740 1.147520 0.858960 1.5753 81.56 -0.1867 0.0406 0.2273 1377.5863 0.158719 -419.259450 -419.249662 -419.248718 -419.294101 34.753 -1847.252837 -1857.997046 -1868.665954 -1719.125539 31546 gdb_31547 Cc1c(oc(n1)NC)N 3.26633 1.162440 0.875360 2.7066 77.66 -0.1877 0.0399 0.2276 1332.6916 0.147886 -435.304030 -435.294464 -435.293519 -435.338421 34.341 -1726.623016 -1736.617352 -1746.692637 -1604.709940 31547 gdb_31548 Cc1c([nH]c(n1)NC)O 3.25127 1.119580 0.858820 2.0752 77.16 -0.1673 0.0571 0.2243 1351.7644 0.147295 -435.300741 -435.290757 -435.289813 -435.336303 35.014 -1724.559139 -1734.291176 -1744.367088 -1603.380876 31548 gdb_31549 Cc1c(nc(o1)NC)N 3.24167 1.157190 0.864540 1.9242 78.21 -0.1692 0.0454 0.2146 1343.3769 0.147846 -435.306046 -435.296317 -435.295373 -435.340668 34.572 -1727.888075 -1737.780126 -1747.856038 -1606.119953 31549 gdb_31550 CNc1nc(c(o1)N)N 3.34134 1.155570 0.870010 2.4806 74.28 -0.1696 0.0475 0.2171 1309.6016 0.137452 -451.352927 -451.343709 -451.342764 -451.386635 33.968 -1608.702153 -1618.025681 -1627.507970 -1492.737862 31550 gdb_31551 CNc1[nH]c(c(n1)N)O 3.40935 1.111360 0.865550 1.5364 73.12 -0.1675 0.0614 0.2288 1317.2972 0.137508 -451.348783 -451.339485 -451.338540 -451.383212 33.853 -1606.101755 -1615.375083 -1624.857372 -1490.589899 31551 gdb_31552 CNc1nc(c(o1)O)N 3.32207 1.177440 0.882860 1.2623 69.99 -0.1700 0.0449 0.2150 1274.5171 0.124678 -471.224406 -471.215237 -471.214293 -471.258329 33.021 -1540.325007 -1548.790731 -1557.680651 -1431.233195 31552 gdb_31553 Cc1c(nc([nH]1)NC)O 3.24613 1.130530 0.854140 3.4177 77.74 -0.1641 0.0582 0.2222 1347.0254 0.147832 -435.309168 -435.299466 -435.298522 -435.343713 34.833 -1729.847158 -1739.756152 -1749.832064 -1608.030718 31553 gdb_31554 Cc1c(nc(o1)NC)O 3.29163 1.155860 0.866450 2.1972 74.21 -0.1787 0.0405 0.2193 1320.6017 0.135606 -455.186499 -455.177139 -455.176195 -455.220613 33.384 -1665.142195 -1674.377245 -1683.860161 -1549.792863 31554 gdb_31555 CNc1[nH]c(c(n1)O)N 3.28268 1.135100 0.858400 2.3276 73.06 -0.1653 0.0632 0.2285 1316.5069 0.137213 -451.352808 -451.343368 -451.342423 -451.386962 34.345 -1608.627479 -1617.811701 -1627.293989 -1492.943057 31555 gdb_31556 CNc1nc(c(o1)N)O 3.31622 1.163130 0.871560 2.9726 70.21 -0.1808 0.0407 0.2215 1287.3134 0.124808 -471.230088 -471.221033 -471.220089 -471.263705 33.050 -1543.890513 -1552.427773 -1561.317693 -1434.606683 31556 gdb_31557 CNc1[nH]c(c(n1)O)O 3.32214 1.130340 0.861870 2.3113 69.26 -0.1570 0.0593 0.2163 1294.0273 0.123819 -471.225788 -471.215992 -471.215047 -471.261115 34.080 -1541.192224 -1549.264500 -1558.153793 -1432.981435 31557 gdb_31558 Cc1cc([nH]c1C)OC 3.22356 1.090400 0.827440 0.9619 85.20 -0.1700 0.0643 0.2343 1424.7289 0.169756 -403.187793 -403.177654 -403.176710 -403.223054 36.231 -1950.891596 -1962.304729 -1973.566633 -1816.769704 31558 gdb_31559 Cc1cc(oc1C)OC 3.21486 1.157010 0.864640 1.0400 81.35 -0.1814 0.0440 0.2254 1360.7268 0.157218 -423.060584 -423.050654 -423.049710 -423.097247 34.733 -1883.337742 -1893.993472 -1904.662380 -1756.833182 31559 gdb_31560 Cc1cc([nH]c1N)OC 3.30028 1.090290 0.831730 0.2140 80.53 -0.1711 0.0667 0.2378 1392.4369 0.158860 -419.232526 -419.222514 -419.221570 -419.267615 35.889 -1830.357784 -1840.961431 -1851.630339 -1702.505336 31560 gdb_31561 Cc1cc(oc1N)OC 3.32185 1.152310 0.868850 1.9695 77.44 -0.1830 0.0430 0.2259 1331.6318 0.146402 -439.106733 -439.097055 -439.096111 -439.143502 34.373 -1763.692483 -1773.617165 -1783.693077 -1643.631814 31561 gdb_31562 Cc1cc([nH]c1O)OC 3.31851 1.095660 0.832310 0.4426 76.41 -0.1599 0.0604 0.2203 1367.7075 0.145914 -439.109381 -439.099337 -439.098392 -439.144661 35.394 -1765.354127 -1775.049141 -1785.124426 -1644.359097 31562 gdb_31563 Cc1c(cc([nH]1)OC)N 3.30051 1.094610 0.831790 1.2610 81.65 -0.1569 0.0698 0.2267 1391.0135 0.158769 -419.230940 -419.220879 -419.219935 -419.265780 36.163 -1829.362555 -1839.935454 -1850.604362 -1701.353857 31563 gdb_31564 Cc1c(cc(o1)OC)N 3.24227 1.166730 0.868770 1.3115 77.82 -0.1702 0.0500 0.2202 1325.8990 0.146424 -439.104512 -439.094768 -439.093823 -439.139888 34.517 -1762.298786 -1772.182052 -1782.257337 -1641.363996 31564 gdb_31565 COc1cc(c(o1)N)N 3.37277 1.159470 0.873410 1.8419 74.01 -0.1709 0.0498 0.2207 1296.3390 0.136064 -455.152387 -455.143144 -455.142200 -455.186755 33.861 -1643.736608 -1653.045076 -1662.527992 -1528.546663 31565 gdb_31566 COc1cc(c([nH]1)O)N 3.41286 1.095070 0.836860 0.7223 73.01 -0.1580 0.0612 0.2192 1334.2889 0.135513 -455.151422 -455.141895 -455.140951 -455.185457 34.791 -1643.131061 -1652.261317 -1661.744233 -1527.732156 31566 gdb_31567 COc1cc(c(o1)O)N 3.39208 1.148410 0.879470 0.8558 69.75 -0.1739 0.0428 0.2166 1277.5845 0.123172 -475.025630 -475.016397 -475.015453 -475.060384 33.064 -1576.466388 -1584.892579 -1593.782499 -1468.256226 31567 gdb_31568 Cc1c(cc([nH]1)OC)O 3.36586 1.090930 0.832540 1.9293 77.48 -0.1625 0.0659 0.2284 1368.0541 0.145907 -439.109943 -439.099793 -439.098849 -439.145877 35.437 -1765.706787 -1775.335285 -1785.411197 -1645.122148 31568 gdb_31569 Cc1c(cc(o1)OC)O 3.28620 1.164560 0.869240 0.9639 73.66 -0.1767 0.0451 0.2218 1302.2558 0.133723 -458.982216 -458.972548 -458.971604 -459.017500 33.710 -1697.827883 -1706.870288 -1716.353204 -1583.572927 31569 gdb_31570 COc1cc(c([nH]1)N)O 3.39732 1.096110 0.836820 1.6605 72.70 -0.1641 0.0706 0.2346 1335.5819 0.135400 -455.153544 -455.143786 -455.142842 -455.188091 34.940 -1644.462636 -1653.447937 -1662.930853 -1529.385015 31570 gdb_31571 COc1cc(c(o1)N)O 3.33011 1.167100 0.873100 1.7834 69.78 -0.1788 0.0447 0.2235 1273.7914 0.122942 -475.025643 -475.016334 -475.015390 -475.060173 33.384 -1576.474545 -1584.853046 -1593.742966 -1468.123821 31571 gdb_31572 COc1cc(c([nH]1)O)O 3.48543 1.091050 0.837020 1.5809 68.53 -0.1590 0.0649 0.2239 1312.5383 0.122783 -475.028875 -475.019440 -475.018496 -475.062877 34.108 -1578.502655 -1586.802089 -1595.692009 -1469.820606 31572 gdb_31573 Cc1c(nc([nH]1)OC)C 3.22504 1.149070 0.860860 1.9956 80.63 -0.1866 0.0562 0.2428 1366.1296 0.158697 -419.259256 -419.249414 -419.248470 -419.294059 34.837 -1847.131100 -1857.841423 -1868.510331 -1719.099184 31573 gdb_31574 Cc1c(oc(n1)OC)C 3.21095 1.183100 0.878770 0.4131 76.63 -0.2048 0.0340 0.2388 1332.3273 0.146525 -439.132977 -439.123531 -439.122587 -439.167363 33.222 -1780.160829 -1790.231094 -1800.307006 -1658.604806 31574 gdb_31575 Cc1c([nH]c(n1)OC)N 3.28241 1.151250 0.865470 1.3595 75.97 -0.1880 0.0577 0.2457 1333.5734 0.147756 -435.303262 -435.293492 -435.292547 -435.338114 34.517 -1726.141090 -1736.007414 -1746.082698 -1604.517295 31575 gdb_31576 Cc1c(oc(n1)OC)N 3.29437 1.200630 0.894060 3.7194 72.79 -0.2065 0.0320 0.2385 1287.7561 0.135366 -455.174230 -455.164951 -455.164007 -455.208441 33.030 -1657.443287 -1666.729165 -1676.212081 -1542.154823 31576 gdb_31577 Cc1c([nH]c(n1)OC)O 3.30365 1.153510 0.866230 1.9275 72.19 -0.1866 0.0548 0.2414 1309.5661 0.134698 -455.179205 -455.169395 -455.168451 -455.214650 33.883 -1660.565144 -1669.517815 -1679.000731 -1546.051027 31577 gdb_31578 Cc1c(nc([nH]1)OC)N 3.31186 1.153450 0.866350 1.6936 77.10 -0.1676 0.0575 0.2251 1332.7117 0.147777 -435.305618 -435.295785 -435.294841 -435.340415 34.667 -1727.619501 -1737.446292 -1747.522204 -1605.961193 31578 gdb_31579 Cc1c(nc(o1)OC)N 3.26632 1.193800 0.884930 1.4201 73.31 -0.1824 0.0389 0.2213 1298.0233 0.135641 -455.179317 -455.169936 -455.168992 -455.213667 33.043 -1660.635425 -1669.857297 -1679.340213 -1545.434185 31579 gdb_31580 COc1[nH]c(c(n1)N)N 3.35114 1.159840 0.871390 1.5595 72.58 -0.1665 0.0644 0.2309 1299.1370 0.137080 -451.349492 -451.339990 -451.339046 -451.383620 34.317 -1606.546659 -1615.691975 -1625.174891 -1490.845922 31580 gdb_31581 COc1nc(c(o1)N)N 3.36942 1.192000 0.890630 1.0490 69.47 -0.1831 0.0406 0.2237 1264.4078 0.125228 -471.226627 -471.217757 -471.216813 -471.260045 32.439 -1541.718704 -1550.372054 -1559.261974 -1432.310000 31581 gdb_31582 COc1[nH]c(c(n1)N)O 3.37173 1.161120 0.871740 1.1478 68.73 -0.1664 0.0582 0.2246 1275.5110 0.124302 -471.224519 -471.215145 -471.214201 -471.258565 33.479 -1540.395916 -1548.733000 -1557.622920 -1431.381287 31582 gdb_31583 COc1nc(c(o1)O)N 3.35201 1.217560 0.901640 2.2324 65.29 -0.1833 0.0384 0.2218 1229.8768 0.112146 -491.094770 -491.085886 -491.084941 -491.128511 31.722 -1471.248189 -1479.004200 -1487.300496 -1368.779734 31583 gdb_31584 Cc1c(nc([nH]1)OC)O 3.35596 1.155100 0.868690 1.8699 73.16 -0.1750 0.0564 0.2314 1309.2395 0.135549 -455.186940 -455.177519 -455.176575 -455.221117 33.542 -1665.418926 -1674.615698 -1684.098614 -1550.109127 31584 gdb_31585 Cc1c(nc(o1)OC)O 3.31859 1.191820 0.886660 1.4587 69.36 -0.1940 0.0333 0.2273 1275.7278 0.123373 -475.059247 -475.050232 -475.049288 -475.093078 31.857 -1597.561358 -1606.124346 -1615.014266 -1488.772005 31585 gdb_31586 COc1[nH]c(c(n1)O)N 3.37586 1.162510 0.873520 0.7536 68.42 -0.1770 0.0605 0.2375 1276.2106 0.124855 -471.230388 -471.221195 -471.220251 -471.264257 33.083 -1544.078766 -1552.529430 -1561.419350 -1434.953068 31586 gdb_31587 COc1nc(c(o1)N)O 3.34504 1.199920 0.892410 1.5152 65.47 -0.1967 0.0331 0.2297 1242.2696 0.112552 -491.103176 -491.094467 -491.093523 -491.136500 31.522 -1476.523029 -1484.388855 -1492.685779 -1373.792904 31587 gdb_31588 COc1[nH]c(c(n1)O)O 3.40027 1.164930 0.872440 0.8843 64.44 -0.1646 0.0650 0.2296 1252.9365 0.111322 -491.103816 -491.094196 -491.093251 -491.138689 33.014 -1476.924635 -1484.218800 -1492.515096 -1375.166521 31588 gdb_31589 c1c(oc(c1N)N)CO 3.33622 1.061700 0.823660 2.3196 73.82 -0.1857 0.0233 0.2090 1353.5620 0.136581 -455.157067 -455.147919 -455.146975 -455.191005 33.913 -1646.673350 -1656.041432 -1665.524348 -1531.213576 31589 gdb_31590 C(c1[nH]c(c(n1)N)N)O 3.31869 1.089880 0.851080 1.4802 73.64 -0.1868 0.0305 0.2173 1324.3280 0.137931 -451.351428 -451.342177 -451.341233 -451.385658 33.758 -1607.761517 -1617.064338 -1626.547254 -1492.124786 31590 gdb_31591 C(c1nc(c(o1)N)N)O 3.23116 1.107210 0.886070 1.9628 70.52 -0.1970 0.0088 0.2057 1288.8496 0.125199 -471.222873 -471.213796 -471.212852 -471.257225 32.708 -1539.363036 -1547.886490 -1556.776410 -1430.540425 31591 gdb_31592 c1c([nH]c(c1O)N)CO 3.28715 1.051020 0.828220 1.3600 73.84 -0.1776 0.0365 0.2141 1347.2718 0.136155 -455.162587 -455.152962 -455.152018 -455.197429 34.646 -1650.137199 -1659.205960 -1668.688876 -1535.244694 31592 gdb_31593 c1c(oc(c1O)N)CO 3.30637 1.067930 0.853190 1.9714 70.59 -0.1837 0.0212 0.2049 1311.8947 0.123468 -475.031863 -475.022538 -475.021594 -475.066329 33.416 -1580.377651 -1588.746111 -1597.636031 -1471.986767 31593 gdb_31594 C(c1[nH]c(c(n1)O)N)O 3.27314 1.125070 0.849820 1.9662 68.84 -0.1853 0.0361 0.2214 1294.7343 0.125074 -471.231101 -471.221886 -471.220942 -471.265401 33.086 -1544.526180 -1552.963038 -1561.852958 -1435.670939 31594 gdb_31595 C(c1nc(c(o1)N)O)O 3.22049 1.112610 0.882480 2.0855 66.84 -0.1960 -0.0006 0.1953 1268.9233 0.112303 -491.100360 -491.091249 -491.090304 -491.135277 32.045 -1474.755964 -1482.369531 -1490.665827 -1373.025460 31595 gdb_31596 c1c([nH]c(c1N)O)CO 3.42781 1.036570 0.832700 1.9493 73.79 -0.1786 0.0422 0.2208 1347.5350 0.137090 -455.165524 -455.156487 -455.155542 -455.199376 33.798 -1651.980193 -1661.417929 -1670.900217 -1536.466454 31596 gdb_31597 C(c1[nH]c(c(n1)N)O)O 3.39352 1.087320 0.854080 1.0535 69.17 -0.1924 0.0295 0.2219 1300.6292 0.125671 -471.230200 -471.221351 -471.220407 -471.264000 32.571 -1543.960794 -1552.627321 -1561.517241 -1434.791798 31597 gdb_31598 c1c(oc(c1N)O)CO 3.29274 1.072880 0.855270 1.8997 69.85 -0.1881 0.0187 0.2069 1311.5723 0.123697 -475.032560 -475.023383 -475.022439 -475.066728 33.243 -1580.815025 -1589.276357 -1598.166277 -1472.237143 31598 gdb_31599 [NH3+]CC1=CC(O)=C([O-])O1 2.73065 0.992670 0.730810 0.9693 76.63 -0.2333 -0.0645 0.1688 1500.6274 0.120566 -475.065018 -475.054449 -475.053505 -475.101960 36.079 -1601.182712 -1608.770551 -1617.660471 -1494.345540 31599 gdb_31600 C(c1nc(c(o1)N)O)N 3.27418 1.126900 0.850260 0.9038 68.48 -0.2081 0.0092 0.2172 1305.3801 0.125133 -471.224716 -471.215630 -471.214686 -471.259186 32.750 -1540.519535 -1549.037342 -1557.927262 -1431.770970 31600 gdb_31601 c1c([nH]c(c1O)O)CO 3.38555 1.043840 0.831610 1.9734 69.89 -0.1772 0.0381 0.2154 1324.0511 0.123753 -475.039452 -475.030283 -475.029339 -475.073495 33.670 -1585.139817 -1593.606169 -1602.496089 -1476.483496 31601 gdb_31602 C(c1[nH]c(c(n1)O)O)O 3.30959 1.102890 0.852350 0.9044 65.70 -0.1794 0.0255 0.2050 1276.9838 0.112326 -491.107238 -491.098148 -491.097204 -491.141360 32.551 -1479.071971 -1486.698715 -1494.995639 -1376.842597 31602 gdb_31603 CCc1cc(cn1C)C 2.86339 1.142710 0.880910 1.8174 91.96 -0.1877 0.0492 0.2369 1418.4793 0.193870 -367.262617 -367.252425 -367.251481 -367.298055 36.906 -2134.177562 -2147.335170 -2159.783067 -1987.051802 31603 gdb_31604 CCc1cc(cn1C)N 2.80386 1.163680 0.886130 1.8099 88.56 -0.1669 0.0494 0.2163 1379.2374 0.182940 -383.305753 -383.295679 -383.294735 -383.340809 36.873 -2012.641619 -2024.984093 -2036.838993 -1871.653524 31604 gdb_31605 CCc1cc(cn1C)O 2.81707 1.163320 0.885760 1.9281 83.85 -0.1773 0.0447 0.2220 1352.9224 0.170325 -403.183780 -403.173868 -403.172923 -403.218836 35.960 -1948.373402 -1959.928980 -1971.190257 -1814.122871 31605 gdb_31606 CCc1nc(cn1C)C 2.75620 1.216410 0.912800 3.3517 87.23 -0.2027 0.0376 0.2403 1365.6715 0.182478 -383.328156 -383.318110 -383.317166 -383.363695 35.729 -2026.699703 -2039.059748 -2050.914648 -1886.014695 31606 gdb_31607 CCc1nc(cn1C)N 2.72974 1.240520 0.919740 2.9381 84.06 -0.1758 0.0389 0.2146 1324.7350 0.171813 -399.375470 -399.365663 -399.364719 -399.410551 35.524 -1907.785492 -1919.406331 -1930.668235 -1773.190459 31607 gdb_31608 CCc1nc(cn1C)O 2.74278 1.242570 0.921120 3.0890 79.45 -0.1893 0.0325 0.2218 1297.9448 0.159611 -419.256591 -419.247145 -419.246200 -419.291393 34.214 -1845.458788 -1856.417606 -1867.085886 -1717.426245 31608 gdb_31609 Cc1cc(n(c1)C)CO 3.09318 1.127930 0.881720 0.8879 85.02 -0.1983 0.0316 0.2299 1361.1392 0.170953 -403.186776 -403.177051 -403.176107 -403.221414 35.337 -1950.253419 -1961.926341 -1973.188245 -1815.740590 31609 gdb_31610 Cc1cn(c(n1)CO)C 3.04976 1.184370 0.908070 2.4448 80.22 -0.2108 0.0201 0.2310 1313.9883 0.159648 -419.250684 -419.241164 -419.240220 -419.285220 34.129 -1841.752093 -1852.664474 -1863.333382 -1713.552631 31610 gdb_31611 Cn1cc(cc1CO)N 2.34914 1.302880 0.856260 2.4757 81.09 -0.1736 0.0427 0.2163 1338.5287 0.159624 -419.225837 -419.216032 -419.215087 -419.261039 35.381 -1826.160377 -1836.893918 -1847.562199 -1698.378836 31611 gdb_31612 Cn1cc(nc1CO)N 3.07665 1.196700 0.912080 2.4536 77.02 -0.1825 0.0209 0.2034 1274.3287 0.148943 -435.297831 -435.288560 -435.287616 -435.331792 33.945 -1722.733088 -1732.912539 -1742.988451 -1600.550183 31612 gdb_31613 Cn1cc(cc1CO)O 2.36877 1.312370 0.854350 3.1709 76.41 -0.1766 0.0483 0.2249 1313.5613 0.146393 -439.101043 -439.091157 -439.090213 -439.136833 34.787 -1760.121957 -1769.916117 -1779.992029 -1639.446956 31613 gdb_31614 Cn1cc(nc1CO)O 3.09482 1.198440 0.913440 1.6373 72.48 -0.1968 0.0145 0.2112 1247.3386 0.136706 -455.178781 -455.169868 -455.168924 -455.212433 32.651 -1660.299080 -1669.814627 -1679.297543 -1544.659839 31614 gdb_31615 Cc1cc(n(c1)C)NC 2.88999 1.182370 0.897440 1.3660 88.67 -0.1819 0.0531 0.2350 1373.8571 0.182598 -383.301523 -383.291397 -383.290453 -383.336903 36.354 -2009.987256 -2022.297100 -2034.152000 -1869.202474 31615 gdb_31616 CNc1cc(cn1C)N 2.87472 1.199030 0.901720 1.5775 85.17 -0.1651 0.0546 0.2197 1334.4357 0.171745 -399.344841 -399.334891 -399.333947 -399.379838 36.249 -1888.565519 -1900.096624 -1911.358529 -1753.917775 31616 gdb_31617 CNc1cc(cn1C)O 2.87981 1.200080 0.901840 2.1223 80.53 -0.1746 0.0496 0.2242 1308.3405 0.159127 -419.222781 -419.212992 -419.212048 -419.257713 35.359 -1824.242709 -1834.986291 -1845.655199 -1696.291741 31617 gdb_31618 CNc1nc(cn1C)O 2.93864 1.259030 0.937240 2.7369 76.05 -0.1820 0.0402 0.2222 1253.9672 0.148683 -435.297805 -435.288579 -435.287635 -435.331853 33.540 -1722.716773 -1732.924462 -1743.000374 -1600.588461 31618 gdb_31619 Cc1cc(n(c1)C)OC 2.50029 1.327980 0.881810 1.2523 84.65 -0.1746 0.0633 0.2379 1350.2726 0.169941 -403.178843 -403.168796 -403.167852 -403.214237 35.553 -1945.275390 -1956.746254 -1968.008159 -1811.236958 31619 gdb_31620 Cn1cc(cc1OC)N 2.49947 1.347230 0.886510 1.3076 81.15 -0.1598 0.0671 0.2269 1311.5065 0.159050 -419.222042 -419.212122 -419.211178 -419.257147 35.492 -1823.778980 -1834.440358 -1845.109266 -1695.936571 31620 gdb_31621 Cn1cc(cc1OC)O 2.51250 1.346160 0.886460 2.2535 76.56 -0.1677 0.0630 0.2308 1286.0815 0.146384 -439.099740 -439.089942 -439.088998 -439.134859 34.640 -1759.304313 -1769.153694 -1779.229606 -1638.208253 31621 gdb_31622 Cc1cn(c(n1)OC)C 2.38395 1.449400 0.916910 2.1188 80.19 -0.1909 0.0529 0.2439 1295.1126 0.158870 -419.250438 -419.240584 -419.239640 -419.285959 34.182 -1841.597725 -1852.300519 -1862.969427 -1714.016361 31622 gdb_31623 Cn1cc(nc1OC)N 2.39016 1.476250 0.924290 1.8443 76.74 -0.1681 0.0587 0.2268 1254.9273 0.148102 -435.297134 -435.287482 -435.286537 -435.331955 34.081 -1722.295714 -1732.236084 -1742.311369 -1600.652467 31623 gdb_31624 Cn1cc(nc1OC)O 2.40147 1.478930 0.925960 2.2823 72.23 -0.1799 0.0539 0.2338 1229.2659 0.135832 -455.177830 -455.168515 -455.167571 -455.212382 32.831 -1659.702319 -1668.965607 -1678.448523 -1544.627836 31624 gdb_31625 CCC1=CN(C)C(=N)O1 3.45563 1.093000 0.883130 3.2700 81.90 -0.1820 0.0330 0.2150 1362.3633 0.158864 -419.242837 -419.233268 -419.232324 -419.278308 34.009 -1836.828030 -1847.709663 -1858.378571 -1709.215289 31625 gdb_31626 CCc1cn(c(=O)[nH]1)C 3.47045 1.058600 0.862810 3.8161 80.25 -0.1846 0.0409 0.2255 1381.7967 0.159620 -419.278492 -419.268977 -419.268033 -419.313179 34.201 -1859.201863 -1870.117382 -1880.786290 -1731.097156 31626 gdb_31627 CCc1cn(c(=O)o1)C 3.50717 1.094080 0.886890 4.5590 76.45 -0.2054 0.0267 0.2322 1340.3314 0.147303 -439.152623 -439.143459 -439.142515 -439.187069 32.613 -1792.488871 -1802.736093 -1812.812005 -1670.970498 31627 gdb_31628 Cn1cc([nH]c1=O)CO 3.56937 1.061550 0.858470 3.7754 73.29 -0.1941 0.0225 0.2166 1323.4509 0.136540 -455.199595 -455.190507 -455.189563 -455.233881 32.558 -1673.360053 -1682.765785 -1692.248701 -1558.118652 31628 gdb_31629 CN1C=C(CO)OC1=N 3.53111 1.084750 0.877590 2.2048 74.41 -0.1920 0.0178 0.2099 1311.0646 0.135588 -455.161519 -455.152252 -455.151308 -455.196704 32.593 -1649.467020 -1658.760428 -1668.243344 -1534.789750 31629 gdb_31630 Cn1cc(oc1=O)CO 3.58409 1.087390 0.881720 3.7500 68.95 -0.2160 0.0119 0.2279 1288.3056 0.124021 -475.071119 -475.062254 -475.061310 -475.105344 31.183 -1605.011145 -1613.668259 -1622.558179 -1496.469030 31630 gdb_31631 CNC1=CN(C)C(=N)O1 3.59744 1.125670 0.890330 4.0572 79.01 -0.1678 0.0472 0.2150 1318.7384 0.147491 -435.279187 -435.269641 -435.268697 -435.314356 33.760 -1711.033810 -1721.040696 -1731.116608 -1589.608936 31631 gdb_31632 CNc1cn(c(=O)o1)C 3.66632 1.130060 0.891800 5.0949 73.81 -0.1835 0.0445 0.2280 1296.8153 0.135894 -455.189739 -455.180541 -455.179596 -455.224206 32.415 -1667.175324 -1676.512030 -1685.994319 -1552.047503 31632 gdb_31633 COC1=CN(C)C(=N)O1 3.62321 1.148420 0.908640 2.7996 74.32 -0.1798 0.0410 0.2208 1279.1097 0.134855 -455.153064 -455.143678 -455.142733 -455.188367 32.579 -1644.161431 -1653.380166 -1662.862454 -1529.558208 31633 gdb_31634 Cn1cc([nH]c1=O)OC 3.60888 1.104940 0.893340 3.5336 72.54 -0.1864 0.0443 0.2308 1296.9542 0.135403 -455.186578 -455.177199 -455.176255 -455.221424 32.778 -1665.191768 -1674.414895 -1683.897811 -1550.301773 31634 gdb_31635 Cn1cc(oc1=O)OC 3.69498 1.152580 0.909670 3.7621 69.13 -0.1998 0.0364 0.2362 1257.6486 0.123339 -475.063260 -475.054286 -475.053342 -475.097674 31.182 -1600.079552 -1608.668267 -1617.558187 -1491.656036 31635 gdb_31636 CCc1cc(n(c1)C)C 3.29019 1.010710 0.828150 2.0179 92.09 -0.1877 0.0521 0.2399 1494.7805 0.193616 -367.263773 -367.253470 -367.252526 -367.299911 36.956 -2134.902962 -2147.990917 -2160.438813 -1988.216458 31636 gdb_31637 CCc1cn(c(n1)C)C 3.28076 1.064420 0.857340 3.4979 87.61 -0.2033 0.0377 0.2410 1436.9546 0.182393 -383.329287 -383.319199 -383.318255 -383.365199 35.717 -2027.409415 -2039.743105 -2051.598005 -1886.958469 31637 gdb_31638 CCc1cc(n(c1)C)N 3.35872 1.014450 0.831670 1.7089 88.40 -0.1785 0.0558 0.2343 1461.6701 0.182927 -383.309074 -383.298997 -383.298053 -383.344486 36.644 -2014.725576 -2027.066168 -2038.921068 -1873.960875 31638 gdb_31639 CCc1cc(n(c1)C)O 3.42053 1.016280 0.834400 1.1420 83.90 -0.1763 0.0616 0.2379 1435.3739 0.170153 -403.187819 -403.177786 -403.176842 -403.223379 36.025 -1950.907911 -1962.387560 -1973.649464 -1816.973645 31639 gdb_31640 CCc1cn(c(n1)O)C 3.42410 1.071270 0.867050 2.1954 79.53 -0.1951 0.0506 0.2457 1377.6191 0.159528 -419.260949 -419.251401 -419.250456 -419.296074 34.215 -1848.193473 -1859.088284 -1869.756564 -1720.363614 31640 gdb_31641 Cc1cc(cn1C)CO 3.43221 1.021060 0.811390 3.2029 84.37 -0.1939 0.0436 0.2375 1437.2422 0.170505 -403.184977 -403.175032 -403.174088 -403.220602 35.464 -1949.124530 -1960.659401 -1971.921305 -1815.231052 31641 gdb_31642 Cn1cc(cc1N)CO 3.48957 1.027150 0.815110 3.3457 80.71 -0.1844 0.0473 0.2317 1402.2222 0.159765 -419.230303 -419.220577 -419.219633 -419.265200 35.172 -1828.962832 -1839.745946 -1850.414854 -1700.989901 31642 gdb_31643 Cn1cc(cc1O)CO 3.54809 1.030460 0.816400 2.6945 76.20 -0.1827 0.0525 0.2352 1375.3979 0.147047 -439.108913 -439.099284 -439.098340 -439.143838 34.504 -1765.060453 -1775.015883 -1785.091795 -1643.842657 31643 gdb_31644 Cc1nc(cn1C)CO 3.46393 1.068940 0.829640 2.1626 79.87 -0.2018 0.0400 0.2418 1392.1679 0.158695 -419.248048 -419.238067 -419.237122 -419.284040 34.553 -1840.097979 -1850.721079 -1861.389359 -1712.812171 31644 gdb_31645 Cn1cc(nc1O)CO 3.57499 1.078590 0.837300 0.8657 71.76 -0.1938 0.0539 0.2476 1331.2682 0.135831 -455.179403 -455.169952 -455.169008 -455.214674 33.043 -1660.689391 -1669.867337 -1679.350253 -1546.066087 31645 gdb_31646 Cc1cc(cn1C)NC 3.46327 1.055940 0.823790 1.4685 89.24 -0.1635 0.0550 0.2185 1447.2030 0.182386 -383.301056 -383.290913 -383.289969 -383.336330 36.676 -2009.694209 -2021.993385 -2033.848285 -1868.842911 31646 gdb_31647 Cc1nc(cn1C)NC 3.45825 1.092770 0.847040 2.7253 85.12 -0.1707 0.0414 0.2121 1403.4001 0.171117 -399.370681 -399.360669 -399.359725 -399.406286 35.454 -1904.780352 -1916.272551 -1927.534456 -1770.514133 31647 gdb_31648 CNc1cc(n(c1)C)N 3.50618 1.055360 0.827490 0.7605 85.80 -0.1570 0.0577 0.2147 1418.2541 0.171482 -399.345250 -399.335151 -399.334207 -399.380593 36.463 -1888.822170 -1900.259777 -1911.521681 -1754.391545 31648 gdb_31649 CNc1cc(n(c1)C)O 3.57945 1.054210 0.830950 0.7473 81.25 -0.1557 0.0669 0.2226 1393.0653 0.158679 -419.223916 -419.213827 -419.212883 -419.259496 35.906 -1824.954932 -1835.510261 -1846.179169 -1697.410590 31649 gdb_31650 CNc1cn(c(n1)O)C 3.59300 1.102530 0.855600 1.5274 76.60 -0.1676 0.0622 0.2298 1341.7242 0.148253 -435.302140 -435.292704 -435.291760 -435.336492 34.013 -1725.437024 -1735.512936 -1745.588848 -1603.499476 31650 gdb_31651 Cc1cc(cn1C)OC 3.50863 1.078770 0.838300 2.5101 84.75 -0.1798 0.0503 0.2301 1405.6366 0.169957 -403.175956 -403.166071 -403.165127 -403.210965 35.424 -1943.463771 -1955.036292 -1966.298196 -1809.183748 31651 gdb_31652 Cc1nc(cn1C)OC 3.45544 1.139360 0.870890 2.8847 80.86 -0.1844 0.0337 0.2180 1349.4839 0.158644 -419.245643 -419.235756 -419.234812 -419.282114 34.199 -1838.588820 -1849.270906 -1859.939814 -1711.603589 31652 gdb_31653 Cn1cc(cc1N)OC 3.55951 1.079060 0.839840 2.0204 81.34 -0.1705 0.0524 0.2230 1377.8971 0.159114 -419.220382 -419.210590 -419.209646 -419.255371 35.153 -1822.737315 -1833.479014 -1844.147922 -1694.822115 31653 gdb_31654 Cn1cc(nc1N)OC 3.58849 1.142200 0.878040 2.7939 76.98 -0.1741 0.0466 0.2206 1315.0411 0.148111 -435.294805 -435.285284 -435.284339 -435.329427 33.835 -1720.834246 -1730.856820 -1740.932104 -1599.066124 31654 gdb_31655 Cn1cc(cc1O)OC 3.64203 1.080470 0.842240 1.7629 76.88 -0.1664 0.0623 0.2287 1352.2953 0.146214 -439.098783 -439.088954 -439.088010 -439.134114 34.663 -1758.703787 -1768.533715 -1778.609627 -1637.740759 31655 gdb_31656 Cn1cc(nc1O)OC 3.64714 1.144180 0.880620 1.7199 72.60 -0.1785 0.0534 0.2319 1291.8217 0.135658 -455.176298 -455.166952 -455.166008 -455.211146 32.825 -1658.740975 -1667.984810 -1677.467726 -1543.852235 31656 gdb_31657 CCc1cn(cc1C)C 2.65463 1.168860 0.875620 1.7836 91.74 -0.1933 0.0500 0.2433 1423.7039 0.193676 -367.261886 -367.251593 -367.250649 -367.297609 37.044 -2133.718853 -2146.813083 -2159.260979 -1986.771933 31657 gdb_31658 CCc1cn(cc1N)C 2.75052 1.168530 0.879180 1.7965 88.62 -0.1725 0.0528 0.2253 1394.1505 0.182776 -383.305491 -383.295314 -383.294370 -383.340875 36.942 -2012.477211 -2024.755052 -2036.609952 -1871.694940 31658 gdb_31659 CCc1cn(cc1O)C 2.85718 1.163180 0.886280 1.8488 84.24 -0.1835 0.0482 0.2317 1367.2607 0.170240 -403.183741 -403.173773 -403.172829 -403.218933 35.982 -1948.348929 -1959.869367 -1971.131271 -1814.183740 31659 gdb_31660 Cc1cn(cc1CO)C 2.19599 1.342740 0.846790 0.4862 84.37 -0.1920 0.0535 0.2455 1380.7455 0.170010 -403.181380 -403.171200 -403.170256 -403.217481 35.813 -1946.867380 -1958.254786 -1969.516690 -1813.272597 31660 gdb_31661 Cn1cc(c(c1)N)CO 2.25053 1.343010 0.851970 1.0045 81.12 -0.1730 0.0560 0.2290 1348.3360 0.159237 -419.224453 -419.214456 -419.213512 -419.260054 35.607 -1825.291904 -1835.904964 -1846.573872 -1697.760740 31661 gdb_31662 Cn1cc(c(c1)O)CO 2.27021 1.344400 0.853890 1.5995 76.75 -0.1844 0.0524 0.2368 1326.3656 0.146609 -439.102768 -439.092902 -439.091958 -439.138662 34.777 -1761.204410 -1771.011121 -1781.087033 -1640.594670 31662 gdb_31663 Cc1cn(cc1NC)C 2.27520 1.349050 0.862420 1.2785 89.34 -0.1672 0.0567 0.2239 1390.7291 0.182429 -383.300290 -383.290144 -383.289200 -383.335437 36.697 -2009.213537 -2021.510831 -2033.365731 -1868.282546 31663 gdb_31664 CNc1cn(cc1N)C 2.94146 1.189740 0.902060 1.7109 85.55 -0.1687 0.0528 0.2215 1341.6214 0.172025 -399.342146 -399.332306 -399.331362 -399.376872 36.069 -1886.874382 -1898.474514 -1909.736418 -1752.056584 31664 gdb_31665 CNc1cn(cc1O)C 2.69285 1.237820 0.897610 2.9213 80.77 -0.1818 0.0434 0.2252 1326.1290 0.159624 -419.221420 -419.211844 -419.210900 -419.256512 34.662 -1823.388669 -1834.265910 -1844.934818 -1695.538103 31665 gdb_31666 Cc1cn(cc1OC)C 2.32706 1.373430 0.878240 2.3000 85.01 -0.1842 0.0520 0.2362 1353.0595 0.169976 -403.175398 -403.165408 -403.164463 -403.210625 35.495 -1943.113621 -1954.620254 -1965.881531 -1808.970395 31666 gdb_31667 Cn1cc(c(c1)OC)N 2.93469 1.224040 0.914970 1.6686 81.15 -0.1756 0.0500 0.2256 1306.7150 0.159150 -419.216146 -419.206349 -419.205405 -419.250949 35.229 -1820.079187 -1830.817748 -1841.486656 -1692.047271 31667 gdb_31668 Cn1cc(c(c1)OC)O 2.43866 1.365380 0.885760 2.7541 77.11 -0.1816 0.0505 0.2321 1298.7262 0.146743 -439.096095 -439.086551 -439.085607 -439.130617 34.317 -1757.017042 -1767.025811 -1777.101723 -1635.546360 31668 gdb_31669 CCc1cc(c[nH]1)C=O 5.46533 0.816330 0.751770 5.0750 84.09 -0.2168 -0.0267 0.1901 1518.4908 0.148327 -402.011679 -402.002879 -402.001935 -402.045867 32.005 -1840.721095 -1851.197358 -1861.273270 -1719.296849 31669 gdb_31670 CCc1cc(co1)C=O 5.73305 0.826210 0.761980 3.6496 79.15 -0.2335 -0.0468 0.1867 1487.4336 0.135525 -421.877557 -421.868928 -421.867984 -421.911602 30.849 -1768.829272 -1778.524286 -1788.007202 -1654.052856 31670 gdb_31671 CCc1[nH]cc(n1)C=O 3.90648 0.948940 0.812630 6.8966 79.77 -0.2374 -0.0324 0.2051 1411.8616 0.136611 -418.069000 -418.060359 -418.059414 -418.103877 30.871 -1728.086367 -1737.773224 -1747.255512 -1613.471849 31671 gdb_31672 CCc1nc(co1)C=O 4.43377 0.928410 0.811140 4.5668 75.01 -0.2534 -0.0515 0.2019 1397.9783 0.123999 -437.937081 -437.928661 -437.927717 -437.971166 29.694 -1657.576946 -1666.513929 -1675.403849 -1549.203004 31672 gdb_31673 CNc1cc(c[nH]1)C=O 5.59468 0.835600 0.765690 5.1190 80.78 -0.2048 -0.0260 0.1788 1467.6974 0.137056 -418.048771 -418.040040 -418.039096 -418.082916 31.464 -1715.392488 -1725.022869 -1734.505785 -1600.318632 31673 gdb_31674 CNc1cc(co1)C=O 6.50393 0.843280 0.758060 4.7545 76.96 -0.1976 -0.0420 0.1556 1446.8991 0.124029 -437.916908 -437.908203 -437.907259 -437.951063 30.752 -1644.918207 -1653.676350 -1662.566270 -1536.588191 31674 gdb_31675 CNc1[nH]cc(n1)C=O 5.03138 0.922010 0.789100 7.4085 77.78 -0.2066 -0.0272 0.1794 1398.1116 0.125311 -434.112355 -434.103773 -434.102829 -434.146072 30.715 -1606.687849 -1615.522548 -1624.412468 -1497.722793 31675 gdb_31676 CNc1nc(co1)C=O 6.71199 0.874050 0.780010 4.9691 72.20 -0.2172 -0.0491 0.1681 1396.0626 0.112809 -453.986028 -453.977563 -453.976619 -454.019670 29.562 -1539.687458 -1547.707023 -1556.003947 -1437.412903 31676 gdb_31677 COc1cc(c[nH]1)C=O 6.57860 0.844970 0.752410 5.7735 76.92 -0.2005 -0.0276 0.1729 1441.1938 0.124055 -437.920025 -437.911359 -437.910415 -437.956692 30.782 -1646.874153 -1655.656769 -1664.546689 -1540.120439 31677 gdb_31678 COc1cc(co1)C=O 6.74918 0.861560 0.767750 3.8372 72.08 -0.2138 -0.0473 0.1666 1404.3555 0.111437 -457.790110 -457.781581 -457.780637 -457.825512 29.502 -1577.622259 -1585.602291 -1593.899215 -1476.812311 31678 gdb_31679 COc1[nH]cc(n1)C=O 3.38638 1.118280 0.845150 5.7455 72.27 -0.2251 -0.0331 0.1920 1288.4486 0.113148 -453.990559 -453.982309 -453.981365 -454.023893 29.300 -1542.530701 -1550.685181 -1558.982105 -1440.062874 31679 gdb_31680 COc1nc(co1)C=O 5.59824 0.944130 0.812060 6.0951 68.12 -0.2437 -0.0522 0.1915 1328.8690 0.100258 -473.851425 -473.843297 -473.842353 -473.884938 28.116 -1467.493802 -1474.836285 -1482.540213 -1371.875864 31680 gdb_31681 c1c(c[nH]c1CO)C=O 4.82220 0.863940 0.743890 5.9566 76.86 -0.2180 -0.0271 0.1908 1447.3308 0.124630 -437.927660 -437.919025 -437.918081 -437.962196 30.731 -1651.665184 -1660.467253 -1669.357173 -1543.574249 31681 gdb_31682 c1c(coc1CO)C=O 4.98985 0.865770 0.746650 2.5357 71.22 -0.2399 -0.0518 0.1881 1425.3607 0.112154 -457.794942 -457.786624 -457.785680 -457.828683 29.433 -1580.654383 -1588.766819 -1597.063743 -1478.802142 31682 gdb_31683 c1c(nc([nH]1)CO)C=O 5.26402 0.901470 0.774820 6.7299 72.19 -0.2367 -0.0315 0.2052 1380.3718 0.113126 -453.989661 -453.981264 -453.980320 -454.023656 29.528 -1541.967198 -1550.029434 -1558.326358 -1439.914154 31683 gdb_31684 c1c(nc(o1)CO)C=O 3.27592 1.098910 0.827420 4.4921 67.11 -0.2637 -0.0626 0.2011 1289.0000 0.100253 -473.855315 -473.847037 -473.846093 -473.889380 28.435 -1469.934812 -1477.183169 -1484.887097 -1374.663259 31684 gdb_31685 CCc1ccn(c1)C=O 5.41693 0.843420 0.772260 2.6954 83.75 -0.2254 -0.0337 0.1916 1484.6107 0.148188 -402.014220 -402.005605 -402.004661 -402.048104 31.562 -1842.315596 -1852.907948 -1862.983860 -1720.700587 31685 gdb_31686 CCc1cn(cn1)C=O 4.81700 0.916580 0.777430 3.0103 78.04 -0.2403 -0.0488 0.1915 1431.2509 0.136550 -418.071706 -418.063238 -418.062294 -418.105451 30.458 -1729.784407 -1739.579822 -1749.062738 -1614.459548 31686 gdb_31687 CNc1ccn(c1)C=O 6.39428 0.851170 0.759450 3.7921 82.63 -0.1903 -0.0275 0.1628 1454.8900 0.136857 -418.052379 -418.043787 -418.042843 -418.085970 31.429 -1717.656540 -1727.374145 -1736.857061 -1602.235045 31687 gdb_31688 CNc1cn(cn1)C=O 5.22204 0.925510 0.791870 3.5737 77.31 -0.1998 -0.0423 0.1575 1384.3945 0.125297 -434.115944 -434.107515 -434.106571 -434.149275 30.316 -1608.939979 -1617.870687 -1626.760607 -1499.732705 31688 gdb_31689 COc1ccn(c1)C=O 6.57192 0.868700 0.771050 2.7882 77.38 -0.2082 -0.0343 0.1739 1412.0821 0.124362 -437.925985 -437.917680 -437.916735 -437.959327 30.096 -1650.614106 -1659.623253 -1668.512546 -1541.773925 31689 gdb_31690 COc1cn(cn1)C=O 6.89512 0.889190 0.791550 1.8107 72.48 -0.2173 -0.0514 0.1659 1367.6529 0.112878 -453.988565 -453.980338 -453.979394 -454.021983 28.928 -1541.279448 -1549.448360 -1557.745284 -1438.864332 31690 gdb_31691 c1cn(cc1CO)C=O 4.59404 0.912930 0.770390 1.7297 75.65 -0.2304 -0.0386 0.1918 1398.9373 0.124896 -437.934339 -437.926071 -437.925127 -437.967753 30.131 -1655.856316 -1664.888681 -1673.778601 -1547.061316 31691 gdb_31692 c1c(ncn1C=O)CO 4.96484 0.922600 0.781810 2.9795 70.97 -0.2393 -0.0488 0.1905 1366.8604 0.112966 -453.990907 -453.982581 -453.981637 -454.024606 29.232 -1542.749074 -1550.855863 -1559.152787 -1440.510288 31692 gdb_31693 CCc1cc([nH]c1)CC 3.67297 0.852300 0.773750 1.7843 91.48 -0.1905 0.0497 0.2401 1611.6038 0.194739 -367.266606 -367.256708 -367.255764 -367.302227 36.462 -2136.680695 -2150.022792 -2162.470688 -1989.669769 31693 gdb_31694 CCc1cc(oc1)CC 4.55151 0.825310 0.754890 0.5789 87.27 -0.2074 0.0267 0.2340 1613.8923 0.182303 -387.137867 -387.128249 -387.127305 -387.173224 34.993 -2068.166753 -2080.795999 -2092.650899 -1927.727728 31694 gdb_31695 CCc1cc(c[nH]1)CO 4.77811 0.789180 0.740060 2.9839 83.93 -0.1966 0.0416 0.2382 1597.8629 0.171577 -403.187658 -403.178100 -403.177156 -403.222948 34.942 -1950.806882 -1962.584598 -1973.846502 -1816.703188 31695 gdb_31696 CCc1cc(co1)CO 5.50880 0.791780 0.731110 1.7491 79.61 -0.2133 0.0201 0.2334 1580.5868 0.159096 -423.057737 -423.048480 -423.047536 -423.092569 33.524 -1881.551224 -1892.629267 -1903.298175 -1753.897695 31696 gdb_31697 CCc1cc(c[nH]1)NC 5.20719 0.805420 0.740810 1.3387 88.77 -0.1662 0.0547 0.2209 1618.7410 0.183255 -383.304315 -383.294445 -383.293501 -383.339609 36.369 -2011.739261 -2024.209747 -2036.064647 -1870.900513 31697 gdb_31698 CCc1cc(co1)NC 5.46504 0.816450 0.750600 1.4274 84.46 -0.1835 0.0337 0.2172 1585.5909 0.171037 -403.176275 -403.166802 -403.165858 -403.211007 34.740 -1943.663947 -1955.495002 -1966.756906 -1809.210103 31698 gdb_31699 CCc1cc(c[nH]1)OC 5.18025 0.822190 0.757010 2.3350 84.41 -0.1826 0.0497 0.2323 1571.5668 0.170820 -403.179275 -403.169654 -403.168710 -403.214409 35.105 -1945.546474 -1957.284657 -1968.546561 -1811.344889 31699 gdb_31700 CCc1cc(co1)OC 5.46763 0.833160 0.766300 0.5351 80.17 -0.2004 0.0279 0.2283 1539.0405 0.158642 -423.050216 -423.041013 -423.040069 -423.084758 33.417 -1876.831728 -1887.943658 -1898.612566 -1748.996222 31700 gdb_31701 CCc1cc([nH]c1)CO 4.86087 0.811440 0.735110 2.1083 84.67 -0.1923 0.0409 0.2332 1587.7444 0.171432 -403.186919 -403.177358 -403.176413 -403.222115 34.926 -1950.343153 -1962.118987 -1973.380263 -1816.180473 31701 gdb_31702 CCc1c[nH]c(n1)CO 4.47416 0.874850 0.778670 3.0001 79.53 -0.2058 0.0378 0.2437 1502.1360 0.159962 -419.252154 -419.242745 -419.241801 -419.287269 33.776 -1842.674531 -1853.656566 -1864.325474 -1714.838397 31702 gdb_31703 CCc1cc([nH]c1)NC 3.70983 0.878620 0.787140 1.3996 87.90 -0.1809 0.0545 0.2355 1557.9712 0.183403 -383.303609 -383.293741 -383.292797 -383.339444 35.929 -2011.296239 -2023.767981 -2035.622881 -1870.796974 31703 gdb_31704 CCc1cc([nH]c1)OC 3.38754 0.959660 0.788750 1.1852 83.49 -0.1776 0.0635 0.2412 1498.4172 0.170933 -403.180949 -403.171357 -403.170413 -403.215809 35.091 -1946.596924 -1958.353305 -1969.615209 -1812.223402 31704 gdb_31705 CCc1c[nH]c(n1)OC 3.13215 1.071410 0.842170 1.9525 79.09 -0.1949 0.0548 0.2497 1404.1049 0.159769 -419.252210 -419.242847 -419.241903 -419.286880 33.705 -1842.709671 -1853.720572 -1864.389480 -1714.594296 31705 gdb_31706 CCc1coc(n1)CN 4.43386 0.885950 0.751480 1.7556 77.89 -0.2308 0.0122 0.2430 1532.7463 0.160180 -419.244735 -419.235384 -419.234440 -419.279999 33.305 -1838.019042 -1849.037472 -1859.706380 -1710.276407 31706 gdb_31707 CCc1cc(oc1)CO 3.43809 0.910700 0.765790 1.4856 79.49 -0.2147 0.0175 0.2322 1518.4554 0.158979 -423.056043 -423.046742 -423.045798 -423.091199 33.555 -1880.488223 -1891.538657 -1902.207565 -1753.038008 31707 gdb_31708 CCc1coc(n1)CO 4.42027 0.903100 0.760460 2.7765 74.60 -0.2381 0.0039 0.2420 1489.2190 0.147234 -439.122831 -439.113611 -439.112667 -439.157872 32.524 -1773.794123 -1784.006204 -1794.082116 -1652.649118 31708 gdb_31709 CCc1cc(oc1)NC 4.61838 0.847890 0.772790 1.4314 84.78 -0.1754 0.0439 0.2193 1557.2190 0.170874 -403.177017 -403.167366 -403.166422 -403.212367 34.864 -1944.129559 -1955.848917 -1967.110821 -1810.063516 31709 gdb_31710 CCc1coc(n1)NC 6.02558 0.843870 0.753970 1.5522 79.88 -0.1938 0.0398 0.2337 1544.5728 0.159593 -419.248514 -419.239083 -419.238139 -419.283471 33.660 -1840.390398 -1851.358628 -1862.027536 -1712.455118 31710 gdb_31711 CCc1cc(oc1)OC 5.01462 0.858230 0.774000 0.8075 80.17 -0.1900 0.0403 0.2303 1523.2589 0.158332 -423.051164 -423.041727 -423.040783 -423.086695 33.635 -1877.426607 -1888.391699 -1899.060607 -1750.211707 31711 gdb_31712 CCc1coc(n1)OC 6.16333 0.862770 0.767670 2.4588 75.16 -0.2141 0.0314 0.2455 1498.4180 0.147087 -439.118524 -439.109378 -439.108433 -439.153320 32.293 -1771.091442 -1781.349959 -1791.425243 -1649.792697 31712 gdb_31713 CCc1c[nH]c(n1)CC 3.59051 0.916640 0.805840 3.1598 87.02 -0.2064 0.0389 0.2453 1536.3654 0.183390 -383.331787 -383.322079 -383.321135 -383.367993 35.150 -2028.978188 -2041.550331 -2053.405231 -1888.711729 31713 gdb_31714 CCc1coc(n1)CC 5.23003 0.829420 0.762950 0.9853 82.38 -0.2263 0.0147 0.2410 1580.6021 0.170850 -403.203341 -403.193905 -403.192961 -403.238755 33.836 -1960.648105 -1972.502378 -1983.764282 -1826.622223 31714 gdb_31715 CCc1[nH]cc(n1)CO 4.81726 0.837090 0.764160 1.8289 79.46 -0.2051 0.0403 0.2453 1531.2762 0.159712 -419.250498 -419.240917 -419.239973 -419.286446 33.965 -1841.635376 -1852.509479 -1863.178387 -1714.321958 31715 gdb_31716 CCc1nc(co1)CO 5.40712 0.831060 0.763930 0.4419 75.30 -0.2258 0.0142 0.2400 1514.7526 0.147219 -439.121948 -439.112630 -439.111686 -439.157348 32.633 -1773.240033 -1783.390618 -1793.466530 -1652.320303 31716 gdb_31717 CCc1[nH]cc(n1)NC 4.42954 0.895270 0.774870 2.4789 84.56 -0.1733 0.0447 0.2180 1531.1810 0.172074 -399.373298 -399.363688 -399.362744 -399.408626 34.957 -1906.422543 -1918.167001 -1929.428905 -1771.982505 31717 gdb_31718 CCc1nc(co1)NC 5.47445 0.849620 0.778200 1.0039 80.17 -0.1909 0.0193 0.2102 1527.0486 0.159618 -419.245500 -419.236136 -419.235192 -419.280502 33.604 -1838.499086 -1849.509359 -1860.178267 -1710.592044 31718 gdb_31719 CCc1[nH]cc(n1)OC 3.03832 1.095540 0.841580 2.5419 80.00 -0.1871 0.0369 0.2240 1397.9414 0.159635 -419.248177 -419.238750 -419.237806 -419.283683 33.639 -1840.178928 -1851.149667 -1861.818575 -1712.588150 31719 gdb_31720 CCc1nc(co1)OC 4.01816 0.968040 0.827710 0.8386 75.92 -0.2062 0.0096 0.2158 1421.4664 0.147153 -439.118239 -439.109044 -439.108099 -439.153541 32.292 -1770.912602 -1781.140371 -1791.215655 -1649.931377 31720 gdb_31721 CNc1cc(c[nH]1)CO 5.43900 0.797860 0.733540 2.8430 80.54 -0.1858 0.0469 0.2327 1561.5204 0.160288 -419.224691 -419.215193 -419.214249 -419.259904 34.412 -1825.441251 -1836.367438 -1847.036346 -1697.666614 31721 gdb_31722 CNc1cc(co1)CO 5.84480 0.814580 0.735250 3.0279 77.24 -0.1808 0.0373 0.2181 1530.9341 0.147646 -439.097144 -439.087851 -439.086907 -439.131893 33.433 -1757.675299 -1767.841573 -1777.917485 -1636.347062 31722 gdb_31723 CNc1cc([nH]c1)NC 5.39462 0.822940 0.752520 0.8048 85.28 -0.1614 0.0595 0.2209 1568.0988 0.172059 -399.341236 -399.331452 -399.330508 -399.376418 35.791 -1886.303349 -1897.938621 -1909.200525 -1751.771695 31723 gdb_31724 CNc1cc(oc1)NC 6.00334 0.836370 0.749760 1.9657 81.84 -0.1646 0.0549 0.2194 1540.4866 0.159576 -419.215824 -419.206289 -419.205345 -419.250485 34.696 -1819.877129 -1830.780098 -1841.449006 -1691.756106 31724 gdb_31725 CNc1cc(c[nH]1)OC 5.37220 0.840500 0.768950 1.6716 80.93 -0.1756 0.0542 0.2298 1521.4091 0.159654 -419.216369 -419.206853 -419.205909 -419.251288 34.503 -1820.219121 -1831.134013 -1841.802921 -1692.259996 31725 gdb_31726 CNc1cc(co1)OC 6.15644 0.852350 0.762080 1.0215 77.64 -0.1736 0.0495 0.2231 1496.5221 0.147169 -439.090058 -439.080781 -439.079837 -439.124551 33.385 -1753.228771 -1763.405084 -1773.480996 -1631.739891 31726 gdb_31727 CNc1cc([nH]c1)CO 5.73737 0.800500 0.727160 0.9579 81.48 -0.1724 0.0389 0.2114 1563.5549 0.160338 -419.226738 -419.217348 -419.216404 -419.261291 34.641 -1826.725762 -1837.719720 -1848.388628 -1698.536969 31727 gdb_31728 CNc1c[nH]c(n1)CO 5.95005 0.832100 0.748850 1.7306 77.00 -0.1777 0.0309 0.2086 1507.3122 0.148960 -435.294542 -435.285369 -435.284425 -435.328870 33.373 -1720.669211 -1730.910158 -1740.986070 -1598.716602 31728 gdb_31729 CNc1cc([nH]c1)OC 4.83899 0.885890 0.757330 0.9910 80.56 -0.1603 0.0740 0.2344 1508.6210 0.159441 -419.218733 -419.209125 -419.208181 -419.253161 35.029 -1821.702553 -1832.559713 -1843.228621 -1693.435320 31729 gdb_31730 CNc1c[nH]c(n1)OC 4.52275 0.955690 0.799560 1.3553 76.36 -0.1676 0.0654 0.2330 1429.6600 0.148302 -435.293242 -435.283854 -435.282910 -435.327576 33.634 -1719.853449 -1729.959482 -1740.035394 -1597.904605 31730 gdb_31731 CNc1coc(n1)CN 5.12230 0.854820 0.790020 2.4278 76.47 -0.1948 0.0111 0.2059 1484.6661 0.149069 -435.286137 -435.276912 -435.275968 -435.321101 33.012 -1715.394998 -1725.603314 -1735.679226 -1593.841485 31731 gdb_31732 CNc1cc(oc1)CO 4.77592 0.853250 0.740700 2.4341 76.82 -0.1897 0.0236 0.2132 1518.8261 0.147659 -439.094676 -439.085494 -439.084550 -439.129133 33.361 -1756.126607 -1766.362534 -1776.438446 -1634.615137 31732 gdb_31733 CNc1coc(n1)CO 4.42467 0.935250 0.781730 3.0719 72.28 -0.2020 0.0091 0.2112 1431.5225 0.135918 -455.164960 -455.155762 -455.154817 -455.199753 32.372 -1651.626278 -1660.962985 -1670.445273 -1536.703025 31733 gdb_31734 CNc1cc(oc1)OC 6.23842 0.852870 0.758780 0.8485 77.13 -0.1763 0.0519 0.2282 1498.2797 0.147001 -439.090383 -439.081036 -439.080092 -439.125322 33.477 -1753.432711 -1763.565099 -1773.641011 -1632.223700 31734 gdb_31735 CNc1coc(n1)OC 6.38363 0.885010 0.787150 2.0003 72.72 -0.1869 0.0404 0.2273 1442.6146 0.135870 -455.161377 -455.152301 -455.151357 -455.195549 32.128 -1649.377914 -1658.791176 -1668.274092 -1534.064977 31735 gdb_31736 CNc1[nH]cc(n1)CO 5.99370 0.827390 0.742890 4.3509 76.55 -0.1855 0.0517 0.2372 1513.5201 0.148816 -435.293956 -435.284638 -435.283694 -435.328570 33.551 -1720.301491 -1730.451449 -1740.527361 -1598.528349 31736 gdb_31737 CNc1nc(co1)CO 6.24205 0.845120 0.754830 1.0518 72.72 -0.1936 0.0396 0.2332 1479.2841 0.136005 -455.166962 -455.157665 -455.156721 -455.201799 32.449 -1652.882551 -1662.157134 -1671.640050 -1537.986908 31737 gdb_31738 CNc1c[nH]c(n1)NC 5.88158 0.854500 0.764750 2.8808 81.42 -0.1590 0.0654 0.2244 1518.0780 0.160575 -415.415136 -415.405457 -415.404513 -415.449823 34.944 -1784.072093 -1794.884073 -1805.552981 -1655.607195 31738 gdb_31739 CNc1coc(n1)NC 6.17944 0.866080 0.773860 1.5022 77.39 -0.1741 0.0482 0.2223 1487.2840 0.148372 -435.290975 -435.281609 -435.280665 -435.325350 33.484 -1718.430886 -1728.550724 -1738.626636 -1596.507770 31739 gdb_31740 CNc1[nH]cc(n1)OC 4.47119 0.964110 0.807010 3.3167 77.11 -0.1672 0.0589 0.2261 1419.7582 0.148082 -435.289633 -435.280127 -435.279183 -435.324549 33.696 -1717.588769 -1727.620756 -1737.696668 -1596.005136 31740 gdb_31741 CNc1nc(co1)OC 4.79354 0.965010 0.814610 2.2172 73.26 -0.1825 0.0386 0.2212 1395.1087 0.135824 -455.163730 -455.154481 -455.153537 -455.198536 32.243 -1650.854442 -1660.159146 -1669.642062 -1535.939347 31741 gdb_31742 COc1cc(c[nH]1)CO 4.76945 0.858890 0.742660 2.7618 76.06 -0.1838 0.0542 0.2380 1498.2059 0.147788 -439.101967 -439.092737 -439.091793 -439.136389 33.553 -1760.701775 -1770.907582 -1780.983494 -1639.168342 31742 gdb_31743 COc1cc(co1)CO 6.13917 0.829310 0.742070 1.8855 72.51 -0.1959 0.0334 0.2294 1490.2413 0.135075 -458.971141 -458.962042 -458.961098 -459.006227 32.188 -1690.878221 -1700.277679 -1709.760595 -1576.499018 31743 gdb_31744 COc1cc([nH]c1)OC 6.22102 0.850590 0.755500 3.5778 76.90 -0.1735 0.0682 0.2416 1494.2711 0.146441 -439.088793 -439.079137 -439.078192 -439.124616 34.020 -1752.434972 -1762.373459 -1772.448744 -1631.780679 31744 gdb_31745 COc1cc(oc1)OC 6.34665 0.870100 0.772700 1.6837 72.92 -0.1883 0.0457 0.2339 1453.5539 0.134638 -458.964128 -458.955068 -458.954124 -458.998861 32.107 -1686.477501 -1695.901431 -1705.384347 -1571.876787 31745 gdb_31746 COc1cc([nH]c1)CO 5.95656 0.822290 0.738580 2.2587 77.45 -0.1834 0.0407 0.2240 1516.5051 0.147630 -439.099471 -439.090277 -439.089333 -439.133772 33.498 -1759.135513 -1769.363909 -1779.439821 -1637.526151 31746 gdb_31747 COc1c[nH]c(n1)CO 4.67855 0.936160 0.790430 2.9376 72.68 -0.1864 0.0347 0.2211 1406.3567 0.136178 -455.168357 -455.159198 -455.158254 -455.203078 32.282 -1653.757926 -1663.119106 -1672.602022 -1538.789492 31747 gdb_31748 COc1coc(n1)CN 4.28324 0.958370 0.818940 1.4527 72.17 -0.2088 0.0061 0.2148 1397.2768 0.136373 -455.156095 -455.147013 -455.146068 -455.191070 31.756 -1646.063411 -1655.472908 -1664.955197 -1531.254364 31748 gdb_31749 COc1cc(oc1)CO 4.86951 0.870150 0.752340 2.1541 72.58 -0.2075 0.0182 0.2257 1476.4021 0.135310 -458.968397 -458.959516 -458.958572 -459.002594 31.982 -1689.156337 -1698.692591 -1708.175507 -1574.219278 31749 gdb_31750 COc1coc(n1)CO 3.01215 1.166060 0.849820 1.3873 68.11 -0.2180 -0.0009 0.2171 1301.2785 0.123374 -475.037019 -475.027928 -475.026984 -475.072439 31.073 -1583.613088 -1592.128385 -1601.018305 -1475.820847 31750 gdb_31751 COc1[nH]cc(n1)CO 4.65751 0.922670 0.777610 0.6638 71.61 -0.1936 0.0580 0.2516 1423.7587 0.136028 -455.170732 -455.161444 -455.160500 -455.205649 32.529 -1655.248260 -1664.528491 -1674.011407 -1540.402818 31751 gdb_31752 COc1nc(co1)CO 6.39079 0.864690 0.769000 1.2891 68.06 -0.2138 0.0311 0.2449 1432.8421 0.123501 -475.037056 -475.028045 -475.027101 -475.071709 31.081 -1583.636306 -1592.201804 -1601.091724 -1475.362765 31752 gdb_31753 COc1c[nH]c(n1)OC 3.08737 1.190540 0.868610 1.7411 71.99 -0.1784 0.0563 0.2346 1299.8877 0.135819 -455.167301 -455.158073 -455.157128 -455.202010 32.340 -1653.095277 -1662.413158 -1671.895447 -1538.119313 31753 gdb_31754 COc1coc(n1)OC 4.95292 0.985200 0.830370 1.6577 68.73 -0.1986 0.0300 0.2285 1352.6350 0.123447 -475.033870 -475.024968 -475.024024 -475.068329 30.789 -1581.637062 -1590.270958 -1599.160878 -1473.241785 31754 gdb_31755 c1c(nc(o1)CN)CO 4.56619 0.887280 0.752700 1.9079 70.81 -0.2303 0.0117 0.2420 1467.0186 0.136538 -455.163254 -455.154017 -455.153073 -455.198590 32.101 -1650.555748 -1659.867982 -1669.350898 -1535.973232 31755 gdb_31756 c1c(c[nH]c1CO)CO 5.30724 0.783530 0.722760 1.6840 76.68 -0.2049 0.0281 0.2329 1546.3384 0.148544 -439.109895 -439.100759 -439.099815 -439.144655 33.284 -1765.676667 -1775.941459 -1786.017371 -1644.355332 31756 gdb_31757 c1c(coc1CO)CO 4.85968 0.824170 0.719390 0.1340 71.90 -0.2203 0.0119 0.2322 1514.9877 0.135712 -458.975834 -458.966875 -458.965931 -459.010427 32.118 -1693.823121 -1703.310430 -1712.793346 -1579.134556 31757 gdb_31758 c1c(nc([nH]1)CO)CO 6.06455 0.820890 0.732500 1.8710 72.02 -0.2045 0.0387 0.2432 1493.0278 0.136251 -455.170806 -455.161492 -455.160548 -455.206148 32.586 -1655.294696 -1664.558611 -1674.041527 -1540.715945 31758 gdb_31759 c1c(nc(o1)CO)CO 4.47593 0.899140 0.760330 1.9439 67.25 -0.2437 -0.0033 0.2404 1427.4510 0.123910 -475.041810 -475.032851 -475.031907 -475.076713 31.142 -1586.619483 -1595.217612 -1604.107532 -1478.502820 31759 gdb_31760 CCc1cc2n(c1)CC2 4.99338 0.975070 0.878380 1.9505 89.42 -0.1923 0.0554 0.2477 1391.9914 0.172432 -366.022389 -366.013783 -366.012839 -366.056620 31.972 -1983.774950 -1996.150682 -2007.412586 -1849.262748 31760 gdb_31761 CCc1cn2c(n1)CC2 5.02240 1.019280 0.907930 3.4376 84.74 -0.2073 0.0460 0.2533 1338.9987 0.161083 -382.084059 -382.075639 -382.074695 -382.118366 30.769 -1873.869258 -1885.472527 -1896.141435 -1745.782121 31761 gdb_31762 CNc1cc2n(c1)CC2 5.20094 1.028050 0.880770 1.4587 86.53 -0.1675 0.0506 0.2181 1337.4032 0.161318 -382.060122 -382.051796 -382.050851 -382.093119 31.602 -1858.848575 -1870.510830 -1881.179111 -1729.939402 31762 gdb_31763 CNc1cn2c(n1)CC2 5.51148 1.049020 0.902280 2.2411 82.13 -0.1745 0.0381 0.2127 1298.5081 0.149883 -398.125545 -398.117344 -398.116400 -398.158527 30.497 -1751.297925 -1762.149438 -1772.225351 -1628.756713 31763 gdb_31764 COc1cc2n(c1)CC2 5.32892 1.049290 0.896330 2.1917 81.87 -0.1849 0.0462 0.2312 1296.7943 0.148932 -401.935095 -401.927028 -401.926084 -401.967936 30.289 -1792.663946 -1803.600173 -1813.676085 -1670.394445 31764 gdb_31765 COc1cn2c(n1)CC2 5.34327 1.096150 0.929280 2.6858 77.67 -0.1885 0.0340 0.2226 1246.3624 0.137451 -418.000312 -417.992281 -417.991337 -418.033477 29.183 -1684.984029 -1695.053666 -1704.536582 -1569.295215 31765 gdb_31766 c1c(cn2c1CC2)CO 5.14559 0.990380 0.859650 3.2892 81.67 -0.1985 0.0460 0.2445 1334.7768 0.149342 -401.943564 -401.935353 -401.934409 -401.977056 30.483 -1797.978320 -1808.824185 -1818.900097 -1676.117327 31766 gdb_31767 c1c(nc2n1CC2)CO 5.37988 1.014760 0.878940 4.1794 76.78 -0.2132 0.0377 0.2509 1294.7093 0.137898 -418.004037 -417.996022 -417.995078 -418.037363 29.321 -1687.321500 -1697.401177 -1706.884093 -1571.733715 31767 gdb_31768 CCc1ccc(n1C)C 2.86092 1.254400 0.946380 1.9521 91.52 -0.1832 0.0479 0.2312 1331.5281 0.193967 -367.263417 -367.253361 -367.252417 -367.298527 36.726 -2134.679569 -2147.922519 -2160.370415 -1987.347986 31768 gdb_31769 CCc1ccc(n1C)N 2.90498 1.248450 0.949240 1.4504 87.79 -0.1772 0.0521 0.2293 1304.5305 0.183205 -383.309020 -383.299097 -383.298152 -383.343825 36.420 -2014.691691 -2027.128919 -2038.983191 -1873.546091 31769 gdb_31770 CCc1ccc(n1C)O 2.89815 1.272390 0.954830 1.0339 83.32 -0.1719 0.0586 0.2305 1272.7386 0.170494 -403.187750 -403.177956 -403.177012 -403.222464 35.765 -1950.864613 -1962.494237 -1973.756141 -1816.399474 31770 gdb_31771 CCc1cnc(n1C)O 2.98714 1.272870 0.964390 2.4922 78.45 -0.1927 0.0488 0.2415 1247.8490 0.159836 -419.258538 -419.249137 -419.248193 -419.293207 33.953 -1846.680548 -1857.667603 -1868.336511 -1718.564546 31771 gdb_31772 CCc1ncc(n1C)O 2.94622 1.290450 0.971930 2.8719 78.74 -0.1899 0.0457 0.2356 1241.9068 0.159204 -419.249591 -419.239920 -419.238976 -419.284655 34.445 -1841.066225 -1851.883853 -1862.552761 -1713.198089 31772 gdb_31773 Cc1ccc(n1C)CO 2.90194 1.279720 0.951050 1.2372 84.61 -0.1945 0.0311 0.2255 1269.6993 0.171271 -403.187871 -403.178385 -403.177441 -403.221945 35.076 -1950.940541 -1962.763438 -1974.025342 -1816.073797 31773 gdb_31774 Cc1cnc(n1C)CO 2.95510 1.298500 0.964590 2.9494 79.66 -0.2102 0.0202 0.2305 1240.9284 0.159957 -419.249827 -419.240455 -419.239511 -419.284000 33.859 -1841.214317 -1852.219570 -1862.888478 -1712.787071 31774 gdb_31775 Cc1ncc(n1C)CO 2.98325 1.282790 0.961570 2.2477 79.64 -0.2135 0.0210 0.2345 1242.8035 0.159943 -419.250649 -419.241287 -419.240343 -419.284792 33.841 -1841.730130 -1852.741658 -1863.410566 -1713.284058 31775 gdb_31776 Cn1c(cnc1O)CO 3.33493 1.204920 0.895060 3.8024 71.10 -0.1922 0.0529 0.2451 1244.7596 0.135830 -455.174842 -455.165369 -455.164425 -455.210515 32.863 -1657.827322 -1666.991464 -1676.474380 -1543.456277 31776 gdb_31777 Cn1c(ccc1N)CO 2.93526 1.291170 0.957050 2.0531 81.20 -0.1808 0.0384 0.2192 1235.6926 0.160413 -419.234045 -419.224714 -419.223770 -419.267837 34.815 -1831.310970 -1842.341951 -1853.010859 -1702.644643 31777 gdb_31778 Cn1c(cnc1CO)N 2.98035 1.311610 0.970100 3.2909 76.16 -0.1938 0.0268 0.2206 1207.3083 0.148692 -435.293993 -435.284468 -435.283524 -435.329179 33.755 -1720.324709 -1730.344772 -1740.420684 -1598.910502 31778 gdb_31779 Cn1c(ccc1O)CO 2.94192 1.299430 0.961090 1.7667 76.67 -0.1832 0.0404 0.2236 1210.1357 0.147681 -439.112656 -439.103399 -439.102454 -439.146495 34.110 -1767.409219 -1777.598083 -1787.673367 -1645.509948 31779 gdb_31780 Cn1c(cnc1CO)O 2.98914 1.320720 0.975610 2.6031 71.98 -0.1990 0.0270 0.2260 1180.7805 0.136480 -455.172638 -455.163578 -455.162633 -455.206429 32.782 -1656.444292 -1665.867595 -1675.349884 -1540.892275 31780 gdb_31781 Cc1ccc(n1C)NC 2.96222 1.270300 0.960240 1.3278 88.14 -0.1798 0.0524 0.2323 1296.3766 0.182798 -383.302717 -383.292789 -383.291845 -383.337646 36.113 -2010.736501 -2023.170592 -2035.025492 -1869.668713 31781 gdb_31782 CNc1ccc(n1C)N 3.01013 1.270220 0.960360 1.0208 84.46 -0.1689 0.0594 0.2283 1268.8934 0.171805 -399.347228 -399.337320 -399.336376 -399.382302 35.941 -1890.063383 -1901.620844 -1912.882748 -1755.463958 31782 gdb_31783 CNc1ccc(n1C)O 3.01331 1.282510 0.964840 0.1203 80.03 -0.1696 0.0621 0.2317 1241.2290 0.159216 -419.226342 -419.216617 -419.215672 -419.261152 35.204 -1826.477269 -1837.261011 -1847.929291 -1698.449745 31783 gdb_31784 CNc1cnc(n1C)O 3.08982 1.292180 0.977090 2.1585 75.17 -0.1887 0.0523 0.2410 1213.1196 0.148581 -435.296487 -435.287162 -435.286218 -435.331000 33.400 -1721.889716 -1732.035282 -1742.111194 -1600.053196 31784 gdb_31785 CNc1ncc(n1C)O 3.02762 1.333700 0.992230 2.0784 75.44 -0.1813 0.0532 0.2345 1196.9686 0.148369 -435.290773 -435.281340 -435.280396 -435.325068 33.716 -1718.304130 -1728.381924 -1738.457836 -1596.330813 31785 gdb_31786 Cc1ccc(n1C)OC 3.26888 1.246950 0.918270 1.2558 84.52 -0.1706 0.0622 0.2329 1301.8946 0.170203 -403.179787 -403.169902 -403.168958 -403.214800 35.283 -1945.867758 -1957.440279 -1968.702183 -1811.590245 31786 gdb_31787 Cn1c(ccc1OC)N 3.29588 1.256030 0.924070 0.4057 80.44 -0.1679 0.0648 0.2327 1268.2076 0.159357 -419.224688 -419.214926 -419.213982 -419.259511 34.993 -1825.439369 -1836.199893 -1846.868801 -1697.420003 31787 gdb_31788 Cn1c(ccc1OC)O 3.30992 1.265600 0.926300 0.2091 75.92 -0.1606 0.0722 0.2328 1241.3281 0.146531 -439.102289 -439.092537 -439.091593 -439.137368 34.446 -1760.903833 -1770.782080 -1780.857992 -1639.782673 31788 gdb_31789 Cc1ncc(n1C)OC 3.31054 1.261770 0.929620 3.1615 79.88 -0.1887 0.0483 0.2370 1273.5030 0.158826 -419.241808 -419.232015 -419.231071 -419.277392 34.030 -1836.182323 -1846.923394 -1857.592302 -1708.640491 31789 gdb_31790 Cn1c(cnc1O)OC 3.14864 1.315730 0.987120 2.5525 71.27 -0.1923 0.0543 0.2467 1182.9914 0.135670 -455.169463 -455.160123 -455.159178 -455.204674 32.503 -1654.451951 -1663.699551 -1673.181840 -1539.790997 31790 gdb_31791 Cc1cnc(n1C)OC 3.34084 1.270090 0.936450 2.4850 79.75 -0.1893 0.0535 0.2427 1268.7180 0.159146 -419.249347 -419.239617 -419.238672 -419.284320 33.920 -1840.913113 -1851.693718 -1862.361998 -1712.987873 31791 gdb_31792 Cn1c(cnc1OC)N 3.36843 1.279730 0.942330 1.9997 75.76 -0.1848 0.0569 0.2417 1235.0645 0.148325 -435.293691 -435.284101 -435.283157 -435.328406 33.615 -1720.135201 -1730.114477 -1740.190389 -1598.425438 31792 gdb_31793 Cn1c(cnc1OC)O 3.38656 1.288840 0.944670 1.6396 71.53 -0.1793 0.0632 0.2425 1208.4609 0.135520 -455.170543 -455.160973 -455.160029 -455.206007 32.959 -1655.129661 -1664.232934 -1673.715850 -1540.627466 31793 gdb_31794 Cc1ccc(cc1)CO 4.65165 0.947350 0.800360 1.3166 87.45 -0.2255 0.0064 0.2319 1436.2672 0.159860 -385.958985 -385.949932 -385.948987 -385.994282 32.893 -1956.259307 -1967.465991 -1978.134271 -1829.153594 31794 gdb_31795 Cc1ccc(nc1)CO 4.83372 0.974690 0.819380 0.7144 83.01 -0.2378 -0.0172 0.2207 1391.2541 0.148296 -402.010931 -402.002040 -402.001095 -402.045561 31.912 -1840.251719 -1850.670878 -1860.746163 -1719.104831 31795 gdb_31796 Cc1cnc(cn1)CO 4.85231 1.005940 0.841910 1.3425 79.25 -0.2376 -0.0418 0.1958 1345.5989 0.136294 -418.057359 -418.048584 -418.047639 -418.091955 31.056 -1720.781535 -1730.384305 -1739.866594 -1605.990686 31796 gdb_31797 Cc1cnc(nc1)CO 4.73462 0.994310 0.876430 1.7472 78.56 -0.2425 -0.0346 0.2079 1334.6922 0.136311 -418.057925 -418.048957 -418.048013 -418.093892 31.000 -1721.136705 -1730.618366 -1740.101282 -1607.206171 31797 gdb_31798 Cc1ccc(cn1)CO 4.78046 0.956240 0.822540 0.9818 82.87 -0.2461 -0.0236 0.2225 1393.7703 0.148656 -402.011206 -402.002472 -402.001528 -402.045792 31.639 -1840.424284 -1850.941962 -1861.017874 -1719.249786 31798 gdb_31799 Cc1ncc(cn1)CO 4.87620 0.993670 0.843220 3.0625 78.43 -0.2389 -0.0321 0.2068 1347.6046 0.136448 -418.061406 -418.052588 -418.051644 -418.096826 30.914 -1723.321064 -1732.896851 -1742.379767 -1609.047283 31799 gdb_31800 Cc1cnc(cn1)CO 4.85231 1.005940 0.841910 1.3425 79.25 -0.2376 -0.0418 0.1958 1345.6000 0.136294 -418.057359 -418.048584 -418.047639 -418.091955 31.056 -1720.781535 -1730.384305 -1739.866594 -1605.990686 31800 gdb_31801 CCc1ccc(cc1)C 4.34999 0.935650 0.831640 0.0780 94.87 -0.2266 0.0058 0.2324 1481.1099 0.183415 -350.040171 -350.030899 -350.029955 -350.075970 34.108 -2143.537486 -2156.384478 -2168.239378 -2003.631844 31801 gdb_31802 CCc1ccc(cc1)N 4.41884 0.941690 0.833930 1.4832 92.56 -0.1935 0.0089 0.2024 1440.9336 0.172924 -366.090331 -366.081542 -366.080598 -366.124090 33.928 -2026.409166 -2038.670064 -2049.931968 -1891.600780 31802 gdb_31803 CCc1ccc(cc1)O 4.44279 0.942500 0.834560 1.2421 87.11 -0.2114 0.0020 0.2134 1413.1558 0.160536 -385.968786 -385.960281 -385.959337 -386.002371 32.637 -1962.409523 -1973.960081 -1984.628989 -1834.229515 31803 gdb_31804 CCc1ccc(nc1)C 4.47035 0.956990 0.850820 1.8960 90.56 -0.2400 -0.0174 0.2226 1438.3195 0.171894 -366.090840 -366.081777 -366.080832 -366.125846 33.057 -2026.728568 -2038.817529 -2050.078806 -1892.702686 31804 gdb_31805 CCc1cnc(cn1)C 4.60670 0.989210 0.871580 0.0868 86.90 -0.2385 -0.0432 0.1953 1392.1260 0.160085 -382.138621 -382.129730 -382.128786 -382.173232 32.148 -1908.107404 -1919.415117 -1930.084025 -1780.211030 31805 gdb_31806 CCc1cnc(nc1)C 4.57789 0.977600 0.871720 2.0698 85.76 -0.2394 -0.0327 0.2067 1396.4755 0.160005 -382.143492 -382.134459 -382.133515 -382.179172 32.156 -1911.164001 -1922.382607 -1933.051515 -1783.938434 31806 gdb_31807 CCc1ccc(nc1)N 4.53526 0.966840 0.854990 1.8088 88.44 -0.2049 -0.0096 0.1953 1395.7347 0.161557 -382.147769 -382.139200 -382.138256 -382.181333 32.745 -1913.847857 -1925.357627 -1936.026535 -1785.294480 31807 gdb_31808 CCc1cnc(cn1)N 4.66240 1.000570 0.877550 1.6137 84.99 -0.2162 -0.0339 0.1823 1348.8734 0.149586 -398.195159 -398.186701 -398.185757 -398.228650 31.913 -1794.981337 -1805.671580 -1815.747492 -1672.759526 31808 gdb_31809 CCc1cnc(nc1)N 4.61862 0.991470 0.879850 0.7631 83.70 -0.2184 -0.0257 0.1927 1350.7145 0.149981 -398.205919 -398.197448 -398.196504 -398.239511 31.791 -1801.733334 -1812.415419 -1822.491331 -1679.574902 31809 gdb_31810 CCc1ccc(nc1)O 4.57041 0.968980 0.856690 1.4037 82.87 -0.2256 -0.0191 0.2065 1367.5279 0.149550 -402.030349 -402.022160 -402.021216 -402.063672 31.048 -1852.436688 -1863.296359 -1873.372271 -1730.469647 31810 gdb_31811 CCc1cnc(cn1)O 4.70530 1.002310 0.878920 1.1606 79.49 -0.2380 -0.0442 0.1938 1321.8019 0.137551 -418.076157 -418.068088 -418.067144 -418.109410 30.190 -1732.577449 -1742.623241 -1752.106157 -1616.943856 31811 gdb_31812 CCc1cnc(nc1)O 4.67531 0.991310 0.880400 2.7971 77.99 -0.2456 -0.0387 0.2069 1325.6364 0.138058 -418.083287 -418.075248 -418.074303 -418.116648 29.869 -1737.051589 -1747.116205 -1756.598494 -1621.485766 31812 gdb_31813 CCc1ccc(cn1)C 4.45446 0.972180 0.853870 1.9089 90.73 -0.2403 -0.0186 0.2218 1431.0285 0.171997 -366.091163 -366.082129 -366.081185 -366.125993 33.031 -2026.931254 -2039.038412 -2050.300316 -1892.794930 31813 gdb_31814 CCc1ncc(cn1)C 4.57774 0.994680 0.885260 2.0304 85.93 -0.2399 -0.0329 0.2070 1383.3165 0.160084 -382.143630 -382.134561 -382.133616 -382.180100 32.122 -1911.250597 -1922.446613 -1933.114893 -1784.520762 31814 gdb_31815 CCc1cnc(cn1)C 4.60687 0.989200 0.871570 0.0867 86.90 -0.2385 -0.0432 0.1953 1392.1403 0.160085 -382.138621 -382.129730 -382.128786 -382.173229 32.147 -1908.107404 -1919.415117 -1930.084025 -1780.209148 31815 gdb_31816 CCc1ccc(cn1)N 4.50939 0.979610 0.857530 2.7667 88.60 -0.2056 -0.0125 0.1931 1390.4828 0.161269 -382.140722 -382.132069 -382.131125 -382.174423 32.910 -1909.425801 -1920.882860 -1931.551768 -1780.958393 31816 gdb_31817 CCc1ncc(cn1)N 4.61412 1.002760 0.890360 3.2040 84.14 -0.2196 -0.0296 0.1900 1342.8691 0.149422 -398.192617 -398.184027 -398.183083 -398.226738 31.994 -1793.386209 -1803.993621 -1814.069533 -1671.559729 31817 gdb_31818 CCc1cnc(cn1)N 4.66240 1.000570 0.877550 1.6137 84.99 -0.2162 -0.0339 0.1823 1348.8716 0.149586 -398.195159 -398.186701 -398.185757 -398.228650 31.913 -1794.981337 -1805.671580 -1815.747492 -1672.759526 31818 gdb_31819 CCc1ccc(cn1)O 4.53845 0.980580 0.857700 2.9877 83.30 -0.2244 -0.0198 0.2046 1363.6997 0.148875 -402.017821 -402.009460 -402.008515 -402.051310 31.610 -1844.575256 -1855.326995 -1865.402279 -1722.712380 31819 gdb_31820 CCc1ncc(cn1)O 4.65069 1.004630 0.889030 2.1903 78.81 -0.2417 -0.0378 0.2040 1316.7495 0.137078 -418.069077 -418.060805 -418.059860 -418.102845 30.633 -1728.134686 -1738.053093 -1747.535381 -1612.824259 31820 gdb_31821 CCc1cnc(cn1)O 4.70535 1.002280 0.878920 1.1608 79.49 -0.2380 -0.0442 0.1938 1321.8130 0.137551 -418.076157 -418.068088 -418.067144 -418.109411 30.190 -1732.577449 -1742.623241 -1752.106157 -1616.944483 31821 gdb_31822 Cc1ccc(cc1)NC 4.73976 0.961290 0.809040 1.5077 93.97 -0.1853 0.0116 0.1969 1454.6287 0.172206 -366.083376 -366.074244 -366.073300 -366.117862 34.017 -2022.044841 -2034.090504 -2045.352408 -1887.692654 31822 gdb_31823 CNc1ccc(cc1)N 4.79161 0.968810 0.812990 0.5162 90.78 -0.1666 0.0119 0.1785 1412.6813 0.161637 -382.130913 -382.122200 -382.121256 -382.163944 33.736 -1903.270565 -1914.689974 -1925.358882 -1774.382726 31823 gdb_31824 CNc1ccc(cc1)O 4.82426 0.969150 0.813220 1.8700 85.47 -0.1774 0.0063 0.1838 1385.0240 0.149178 -402.009984 -402.001560 -402.000616 -402.042761 32.594 -1839.657468 -1850.369674 -1860.445586 -1717.347806 31824 gdb_31825 Cc1ccc(cn1)NC 4.75119 0.993570 0.832000 2.9657 89.88 -0.1966 -0.0104 0.1863 1406.5463 0.160552 -382.133241 -382.124244 -382.123300 -382.167759 32.991 -1904.731406 -1915.972602 -1926.641510 -1776.776673 31825 gdb_31826 Cc1cnc(cn1)NC 4.95359 1.015990 0.853160 1.8910 86.74 -0.2053 -0.0312 0.1741 1364.8445 0.148746 -398.188689 -398.179784 -398.178840 -398.222769 32.101 -1790.921354 -1801.331100 -1811.407012 -1669.069146 31826 gdb_31827 Cc1ncc(cn1)NC 4.99559 1.007280 0.848830 3.5459 85.40 -0.2093 -0.0266 0.1828 1368.4265 0.148664 -398.185820 -398.176898 -398.175953 -398.220453 32.092 -1789.121030 -1799.520109 -1809.595394 -1667.615835 31827 gdb_31828 CNc1ccc(nc1)N 4.80953 1.004760 0.838250 1.9867 86.83 -0.1773 -0.0068 0.1705 1362.2748 0.150346 -398.187201 -398.178776 -398.177831 -398.219988 32.481 -1789.987620 -1800.698571 -1810.773856 -1667.324043 31828 gdb_31829 CNc1cnc(cn1)N 5.01411 1.027170 0.860230 1.6220 83.98 -0.1846 -0.0284 0.1563 1320.9595 0.138312 -414.241129 -414.232730 -414.231786 -414.274038 31.672 -1675.223754 -1685.061840 -1694.544756 -1559.014108 31829 gdb_31830 CNc1cnc(nc1)N 5.04240 1.023230 0.857910 2.4352 82.36 -0.1873 -0.0237 0.1636 1321.0186 0.138703 -414.244382 -414.236087 -414.235143 -414.277179 31.499 -1677.265041 -1687.168388 -1696.651304 -1560.985113 31830 gdb_31831 CNc1ccc(nc1)O 4.84408 1.006910 0.839870 2.6913 81.38 -0.1899 -0.0147 0.1752 1333.9998 0.138226 -418.070517 -418.062449 -418.061505 -418.103058 30.976 -1729.038299 -1739.084718 -1748.567634 -1612.957919 31831 gdb_31832 CNc1cnc(cn1)O 5.04895 1.029240 0.861660 2.2138 78.53 -0.1975 -0.0366 0.1609 1293.4464 0.126137 -434.123151 -434.115098 -434.114154 -434.155831 30.203 -1613.462436 -1622.629087 -1631.519007 -1503.846654 31832 gdb_31833 CNc1cnc(nc1)O 5.07590 1.023890 0.858710 3.9513 76.78 -0.2036 -0.0344 0.1692 1295.5391 0.126613 -434.123090 -434.115153 -434.114209 -434.155665 29.828 -1613.424158 -1622.663600 -1631.553520 -1503.742487 31833 gdb_31834 Cc1ccc(nc1)NC 4.92239 0.986260 0.831640 1.7002 90.27 -0.1947 -0.0075 0.1872 1409.4742 0.160737 -382.141737 -382.132736 -382.131792 -382.175833 32.929 -1910.062722 -1921.301409 -1931.970317 -1781.843181 31834 gdb_31835 Cc1cnc(nc1)NC 4.97567 1.028370 0.861710 0.2245 85.68 -0.2070 -0.0227 0.1843 1355.0953 0.148974 -398.200748 -398.191633 -398.190689 -398.235790 32.004 -1798.488485 -1808.766455 -1818.842367 -1677.239941 31835 gdb_31836 Cc1cnc(cn1)NC 4.95357 1.015990 0.853160 1.8905 86.74 -0.2053 -0.0312 0.1741 1364.8454 0.148748 -398.188688 -398.179784 -398.178840 -398.222762 32.100 -1790.920726 -1801.331100 -1811.407012 -1669.064753 31836 gdb_31837 CNc1ccc(cn1)N 4.97645 0.993840 0.836530 1.4803 87.25 -0.1756 -0.0068 0.1688 1367.7564 0.150027 -398.188075 -398.179445 -398.178501 -398.221184 32.660 -1790.536063 -1801.118375 -1811.194287 -1668.074544 31837 gdb_31838 CNc1ncc(cn1)N 5.04346 1.035910 0.866140 1.3268 82.98 -0.1859 -0.0233 0.1626 1314.8718 0.138201 -414.246086 -414.237380 -414.236436 -414.279566 31.824 -1678.334316 -1687.979757 -1697.462673 -1562.482977 31838 gdb_31839 CNc1cnc(cn1)N 5.01411 1.027170 0.860230 1.6220 83.98 -0.1846 -0.0284 0.1563 1320.9595 0.138312 -414.241129 -414.232730 -414.231786 -414.274038 31.672 -1675.223754 -1685.061840 -1694.544756 -1559.014108 31839 gdb_31840 CNc1ccc(cn1)O 5.01278 0.994100 0.836330 2.8090 82.06 -0.1863 -0.0127 0.1737 1340.9420 0.137484 -418.065944 -418.057571 -418.056627 -418.098832 31.595 -1726.168700 -1736.023729 -1745.506645 -1610.306066 31840 gdb_31841 CNc1ncc(cn1)O 5.08083 1.036190 0.866120 1.2260 77.79 -0.1979 -0.0292 0.1688 1288.3520 0.125724 -434.123588 -434.115169 -434.114225 -434.156830 30.702 -1613.736657 -1622.673641 -1631.563561 -1504.473535 31841 gdb_31842 CNc1cnc(cn1)O 5.04895 1.029240 0.861660 2.2138 78.53 -0.1975 -0.0366 0.1609 1293.4462 0.126137 -434.123151 -434.115098 -434.114154 -434.155831 30.203 -1613.462436 -1622.629087 -1631.519007 -1503.846654 31842 gdb_31843 Cc1ccc(cc1)OC 4.82012 0.981580 0.823940 1.0781 88.47 -0.2080 0.0049 0.2129 1412.0799 0.159898 -385.958070 -385.949277 -385.948333 -385.992465 32.473 -1955.685137 -1967.054972 -1977.723880 -1828.013411 31843 gdb_31844 COc1ccc(cc1)N 4.88292 0.988790 0.827350 1.6376 85.64 -0.1820 0.0064 0.1884 1371.0822 0.149235 -402.006396 -401.997993 -401.997048 -402.039287 32.325 -1837.405965 -1848.131349 -1858.206634 -1715.167840 31844 gdb_31845 COc1ccc(cc1)O 4.91374 0.989370 0.827890 2.3138 80.45 -0.1963 0.0003 0.1966 1343.4961 0.136811 -421.885129 -421.877024 -421.876079 -421.917768 31.112 -1773.580770 -1783.604599 -1793.086887 -1657.922076 31845 gdb_31846 Cc1ccc(cn1)OC 4.84489 1.013780 0.847280 1.3418 84.31 -0.2216 -0.0156 0.2060 1364.8735 0.148201 -402.007300 -401.998622 -401.997678 -402.042877 31.439 -1837.973233 -1848.526052 -1858.601964 -1717.420597 31846 gdb_31847 Cc1cnc(cn1)OC 5.06105 1.045890 0.876230 1.2858 80.77 -0.2318 -0.0393 0.1925 1314.5203 0.136601 -418.064662 -418.056213 -418.055269 -418.098093 30.462 -1725.364233 -1735.171572 -1744.654488 -1609.842337 31847 gdb_31848 Cc1ncc(cn1)OC 5.07478 1.029850 0.865410 2.6088 79.78 -0.2366 -0.0344 0.2022 1326.3157 0.136420 -418.058586 -418.050045 -418.049101 -418.092787 30.528 -1721.551489 -1731.301096 -1740.784012 -1606.512774 31848 gdb_31849 COc1ccc(nc1)N 4.90428 1.025380 0.853380 1.0836 81.64 -0.1938 -0.0122 0.1816 1321.2425 0.137925 -418.062275 -418.054138 -418.053194 -418.094948 31.100 -1723.866369 -1733.869490 -1743.352406 -1607.868821 31849 gdb_31850 COc1cnc(cn1)N 5.13924 1.056830 0.882140 1.7322 78.38 -0.2022 -0.0352 0.1670 1272.2831 0.125958 -434.118007 -434.109909 -434.108965 -434.150690 30.239 -1610.234530 -1619.372943 -1628.262863 -1500.620630 31850 gdb_31851 COc1cnc(nc1)N 5.13038 1.045430 0.873760 1.5956 77.17 -0.2049 -0.0295 0.1754 1280.3258 0.126270 -434.118478 -434.110455 -434.109511 -434.151158 30.158 -1610.530086 -1619.715563 -1628.605483 -1500.914304 31851 gdb_31852 COc1ccc(nc1)O 4.93745 1.027930 0.855440 1.6619 76.33 -0.2105 -0.0208 0.1897 1292.9706 0.125853 -437.945148 -437.937386 -437.936441 -437.977570 29.498 -1662.639061 -1671.988945 -1680.878238 -1553.221572 31852 gdb_31853 COc1cnc(cn1)O 5.17916 1.059100 0.884180 0.5599 73.21 -0.2192 -0.0445 0.1747 1244.9853 0.113840 -453.999454 -453.991729 -453.990785 -454.031880 28.665 -1548.112394 -1556.596315 -1564.893239 -1445.074788 31853 gdb_31854 COc1cnc(nc1)O 5.16638 1.046430 0.875030 3.6591 71.72 -0.2265 -0.0412 0.1853 1254.7361 0.114268 -453.996390 -453.988768 -453.987824 -454.028821 28.346 -1546.189706 -1554.738261 -1563.035185 -1443.155238 31854 gdb_31855 Cc1ccc(nc1)OC 4.83192 1.031380 0.859060 0.9309 84.41 -0.2203 -0.0150 0.2052 1351.2540 0.148549 -402.018687 -402.010093 -402.009149 -402.052268 31.349 -1845.118678 -1855.724208 -1865.800120 -1723.313534 31855 gdb_31856 Cc1cnc(nc1)OC 5.02298 1.058240 0.883730 2.2739 79.61 -0.2394 -0.0346 0.2048 1307.7502 0.136827 -418.071549 -418.062984 -418.062040 -418.106242 30.283 -1729.685888 -1739.420435 -1748.903351 -1614.955907 31856 gdb_31857 Cc1cnc(cn1)OC 5.06106 1.045890 0.876230 1.2858 80.77 -0.2318 -0.0393 0.1925 1314.5197 0.136601 -418.064662 -418.056213 -418.055269 -418.098093 30.462 -1725.364233 -1735.171572 -1744.654488 -1609.842337 31857 gdb_31858 COc1ccc(cn1)N 4.90601 1.038440 0.862500 2.0848 81.67 -0.1935 -0.0133 0.1802 1311.5769 0.137747 -418.065917 -418.057628 -418.056683 -418.098698 31.214 -1726.151757 -1736.059497 -1745.541785 -1610.221979 31858 gdb_31859 COc1ncc(cn1)N 5.09914 1.066650 0.887870 3.2509 77.25 -0.2083 -0.0333 0.1750 1267.8434 0.126043 -434.118197 -434.110037 -434.109093 -434.150929 30.183 -1610.353756 -1619.453264 -1628.343184 -1500.770605 31859 gdb_31860 COc1cnc(cn1)N 5.13924 1.056830 0.882140 1.7319 78.38 -0.2022 -0.0352 0.1670 1272.2837 0.125958 -434.118007 -434.109909 -434.108965 -434.150690 30.239 -1610.234530 -1619.372943 -1628.262863 -1500.620630 31860 gdb_31861 COc1ccc(cn1)O 4.93166 1.039760 0.863360 1.8733 76.71 -0.2076 -0.0200 0.1875 1284.6824 0.125231 -437.943348 -437.935312 -437.934368 -437.975941 30.075 -1661.509545 -1670.687492 -1679.577412 -1552.199360 31861 gdb_31862 COc1ncc(cn1)O 5.13342 1.066810 0.888180 3.0810 72.20 -0.2257 -0.0401 0.1855 1241.7307 0.113641 -453.994954 -453.987111 -453.986167 -454.027417 28.923 -1545.288603 -1553.698479 -1561.995403 -1442.274216 31862 gdb_31863 COc1cnc(cn1)O 5.17916 1.059100 0.884180 0.5599 73.21 -0.2192 -0.0445 0.1747 1244.9855 0.113839 -453.999454 -453.991729 -453.990785 -454.031880 28.665 -1548.112394 -1556.596315 -1564.893239 -1445.074788 31863 gdb_31864 c1cc(ccc1CO)N 4.69287 0.952480 0.808570 0.6388 85.34 -0.1941 0.0097 0.2039 1392.4748 0.149397 -402.009394 -402.000832 -401.999888 -402.042931 32.661 -1839.287237 -1849.912847 -1859.988759 -1717.454482 31864 gdb_31865 c1cc(ncc1N)CO 4.89774 0.982650 0.823330 1.5198 80.75 -0.2039 -0.0107 0.1932 1349.5025 0.137584 -418.060472 -418.051947 -418.051003 -418.094153 31.778 -1722.734971 -1732.494618 -1741.977534 -1607.369951 31865 gdb_31866 c1c(ncc(n1)N)CO 4.91342 1.017710 0.848070 1.2709 77.22 -0.2146 -0.0322 0.1824 1301.6413 0.125863 -434.113902 -434.105562 -434.104618 -434.147419 30.801 -1607.658605 -1616.645162 -1625.535082 -1498.568048 31866 gdb_31867 c1c(cnc(n1)CO)N 4.78815 0.999960 0.886210 2.5980 77.06 -0.2247 -0.0310 0.1937 1291.7954 0.125722 -434.107777 -434.099312 -434.098368 -434.141909 30.835 -1603.815113 -1612.723230 -1621.613150 -1495.110474 31867 gdb_31868 c1cc(ncc1CO)N 4.71335 0.986780 0.834440 2.0795 81.25 -0.2051 -0.0088 0.1964 1342.4539 0.138027 -418.065891 -418.057523 -418.056579 -418.099441 31.485 -1726.135442 -1735.993608 -1745.476524 -1610.688219 31868 gdb_31869 c1c(cnc(n1)N)CO 4.80474 0.992800 0.878060 0.9610 76.93 -0.2243 -0.0264 0.1979 1294.1724 0.126359 -434.124307 -434.115955 -434.115010 -434.159111 30.532 -1614.187836 -1623.166863 -1632.056155 -1505.904883 31869 gdb_31870 c1c(ncc(n1)N)CO 4.91343 1.017710 0.848070 1.2696 77.22 -0.2146 -0.0322 0.1824 1301.6419 0.125863 -434.113902 -434.105562 -434.104618 -434.147420 30.801 -1607.658605 -1616.645162 -1625.535082 -1498.568676 31870 gdb_31871 c1cc(ccc1CO)O 4.68370 0.948110 0.808430 1.3378 79.57 -0.2174 -0.0034 0.2140 1365.3047 0.137344 -421.889956 -421.881805 -421.880860 -421.923048 31.177 -1776.609756 -1786.604719 -1796.087008 -1661.235324 31871 gdb_31872 c1cc(ncc1CO)O 4.71885 0.983930 0.832420 1.4441 75.31 -0.2307 -0.0244 0.2063 1316.6720 0.126320 -437.950296 -437.942443 -437.941499 -437.983227 29.609 -1665.869478 -1675.162258 -1684.052178 -1556.771390 31872 gdb_31873 c1c(ncc(n1)O)CO 4.94386 1.020070 0.850080 1.3112 71.87 -0.2362 -0.0426 0.1936 1273.9517 0.113857 -453.995116 -453.987193 -453.986248 -454.028224 29.063 -1545.390260 -1553.749935 -1562.046231 -1442.780615 31873 gdb_31874 c1c(cnc(n1)O)CO 4.97688 1.005410 0.857430 3.7828 70.85 -0.2463 -0.0384 0.2079 1274.2293 0.114511 -454.001371 -453.993547 -453.992603 -454.034676 28.575 -1549.315328 -1557.737127 -1566.034051 -1446.829304 31874 gdb_31875 c1cc(ncc1O)CO 4.92479 0.983340 0.823880 1.9463 75.59 -0.2225 -0.0180 0.2045 1322.3135 0.125199 -437.937770 -437.929558 -437.928614 -437.971059 30.474 -1658.009300 -1667.076805 -1675.966725 -1549.135861 31875 gdb_31876 c1c(cnc(n1)CO)O 4.93823 1.030690 0.857240 4.4479 71.48 -0.2453 -0.0521 0.1932 1263.4611 0.113610 -453.992090 -453.984205 -453.983261 -454.024996 29.162 -1543.491417 -1551.874938 -1560.171862 -1440.755016 31876 gdb_31877 c1c(ncc(n1)O)CO 4.94386 1.020070 0.850080 1.3113 71.87 -0.2362 -0.0426 0.1936 1273.9521 0.113857 -453.995116 -453.987193 -453.986249 -454.028224 29.063 -1545.390260 -1553.749935 -1562.046859 -1442.780615 31877 gdb_31878 CCc1ccc([nH]1)C#C 3.86577 0.954700 0.805130 1.9890 93.39 -0.1934 0.0026 0.1960 1437.9682 0.147622 -364.832482 -364.823475 -364.822531 -364.866668 33.709 -1864.949218 -1875.296214 -1885.372126 -1743.779740 31878 gdb_31879 CCc1ccc([nH]1)C#N 3.90926 0.952750 0.806520 5.0396 86.18 -0.2229 -0.0198 0.2031 1408.5366 0.137668 -380.938586 -380.930016 -380.929072 -380.972713 31.281 -1782.926261 -1792.658299 -1802.141215 -1668.097135 31879 gdb_31880 CCc1ccc(o1)C#C 3.65808 1.021120 0.836900 1.1617 89.30 -0.2076 -0.0164 0.1911 1378.7978 0.135007 -384.700891 -384.692177 -384.691233 -384.734755 32.283 -1794.645620 -1804.287923 -1813.770839 -1680.011648 31880 gdb_31881 CCc1ccc(o1)C#N 3.68751 1.020960 0.838370 5.1526 82.20 -0.2389 -0.0404 0.1984 1350.0166 0.124934 -400.804470 -400.796173 -400.795229 -400.838142 29.979 -1711.038203 -1720.052997 -1728.942917 -1602.661124 31881 gdb_31882 CCc1cnc([nH]1)C#C 4.09252 0.957030 0.814400 3.9273 88.47 -0.2111 -0.0125 0.1986 1409.3500 0.136261 -380.888374 -380.879620 -380.878675 -380.922346 32.263 -1751.417780 -1761.034355 -1770.516644 -1636.491389 31882 gdb_31883 CCc1cnc([nH]1)C#N 4.11047 0.958170 0.816170 6.2161 81.65 -0.2406 -0.0369 0.2037 1379.5907 0.126099 -396.991750 -396.983395 -396.982450 -397.025594 30.016 -1667.682979 -1676.660750 -1685.550042 -1559.053641 31883 gdb_31884 CCc1cnc(o1)C#C 3.87340 1.020610 0.846460 2.2132 84.37 -0.2283 -0.0335 0.1947 1351.4775 0.123669 -400.757648 -400.749151 -400.748206 -400.791361 30.933 -1681.656977 -1690.546269 -1699.435562 -1573.305625 31884 gdb_31885 CCc1cnc(o1)C#N 3.89564 1.021320 0.848030 5.5507 77.72 -0.2594 -0.0599 0.1995 1323.3298 0.113332 -416.858000 -416.849867 -416.848923 -416.891552 28.848 -1596.024588 -1604.253114 -1612.550038 -1493.949582 31885 gdb_31886 CCc1[nH]c(cn1)C#C 4.41061 0.927450 0.814700 3.0569 88.14 -0.2106 -0.0075 0.2031 1417.1240 0.136269 -380.893139 -380.884301 -380.883357 -380.927806 32.360 -1754.407860 -1763.971725 -1773.454641 -1639.917588 31886 gdb_31887 CCc1[nH]c(cn1)C#N 5.69943 0.871500 0.782060 4.3175 81.48 -0.2421 -0.0300 0.2121 1424.7178 0.126210 -396.997724 -396.989303 -396.988359 -397.032933 29.989 -1671.431717 -1680.368073 -1689.257993 -1563.658929 31887 gdb_31888 CCc1ncc(o1)C#C 3.92723 1.014520 0.845670 1.1610 83.95 -0.2266 -0.0282 0.1985 1352.7952 0.123698 -400.762476 -400.753926 -400.752982 -400.796472 31.017 -1684.686590 -1693.542625 -1702.432545 -1576.512824 31888 gdb_31889 CCc1ncc(o1)C#N 3.95801 1.014110 0.847070 3.7208 77.09 -0.2612 -0.0534 0.2079 1324.3455 0.113488 -416.864185 -416.856024 -416.855080 -416.898022 28.808 -1599.905732 -1608.116687 -1616.413611 -1498.009565 31889 gdb_31890 CNc1ccc([nH]1)C#C 3.71729 1.026250 0.813920 3.2426 91.62 -0.1682 0.0152 0.1834 1378.8670 0.135976 -380.870377 -380.861257 -380.860313 -380.904616 33.781 -1740.124500 -1749.511407 -1758.994323 -1625.365654 31890 gdb_31891 CNc1ccc([nH]1)C#N 5.93075 0.877880 0.769210 6.2445 85.03 -0.1962 -0.0095 0.1867 1420.5745 0.126235 -396.978385 -396.969846 -396.968902 -397.011732 31.231 -1659.296321 -1668.158630 -1677.048550 -1550.355111 31891 gdb_31892 CNc1ccc(o1)C#C 3.53919 1.100580 0.847660 2.6293 88.45 -0.1776 -0.0011 0.1764 1320.3101 0.123482 -400.742154 -400.733336 -400.732392 -400.775958 32.328 -1671.934352 -1680.622214 -1689.512134 -1563.640104 31892 gdb_31893 CNc1ccc(o1)C#N 3.55944 1.102690 0.848460 6.5843 81.61 -0.2017 -0.0225 0.1792 1291.8201 0.113514 -416.847521 -416.839146 -416.838202 -416.880998 29.996 -1589.448922 -1597.525590 -1605.822514 -1487.326852 31893 gdb_31894 CNc1cnc([nH]1)C#C 6.27903 0.886870 0.781940 4.5645 87.35 -0.1886 -0.0050 0.1836 1416.3642 0.124807 -396.926371 -396.917683 -396.916739 -396.959767 32.109 -1626.657068 -1635.425878 -1644.315798 -1517.746606 31894 gdb_31895 CNc1cnc([nH]1)C#N 6.29527 0.887620 0.782590 7.3278 80.79 -0.2115 -0.0277 0.1839 1386.4146 0.114637 -413.030816 -413.022509 -413.021565 -413.064017 29.936 -1543.593074 -1551.711785 -1560.008709 -1440.937622 31895 gdb_31896 CNc1cnc(o1)C#C 3.76183 1.094130 0.856860 3.6866 84.12 -0.1939 -0.0203 0.1736 1294.9450 0.112138 -416.797830 -416.789257 -416.788313 -416.831537 30.925 -1558.267372 -1566.219793 -1574.516717 -1456.289629 31896 gdb_31897 CNc1cnc(o1)C#N 3.76420 1.099580 0.857890 7.2268 77.81 -0.2171 -0.0437 0.1735 1266.3033 0.101835 -432.900075 -432.891855 -432.890911 -432.933518 28.885 -1473.822858 -1481.107610 -1488.811538 -1378.056827 31897 gdb_31898 CNc1[nH]c(cn1)C#N 4.04729 1.019980 0.821240 5.9420 79.25 -0.2100 -0.0155 0.1945 1324.6439 0.114839 -413.042682 -413.034285 -413.033341 -413.076050 30.045 -1551.039096 -1559.101331 -1567.398255 -1448.488437 31898 gdb_31899 CNc1ncc(o1)C#C 6.28485 0.913580 0.802860 2.1452 83.43 -0.1976 -0.0111 0.1864 1375.4839 0.112336 -416.810339 -416.801694 -416.800750 -416.843862 31.046 -1566.116882 -1574.024123 -1582.321047 -1464.023678 31899 gdb_31900 CNc1ncc(o1)C#N 6.32843 0.912970 0.802630 5.5327 76.66 -0.2241 -0.0339 0.1902 1347.0250 0.102203 -432.913887 -432.905617 -432.904673 -432.947309 28.799 -1482.490012 -1489.743389 -1497.447317 -1386.710804 31900 gdb_31901 COc1ccc([nH]1)C#C 5.94983 0.896480 0.782970 2.1737 86.76 -0.1825 0.0092 0.1917 1409.3054 0.123865 -400.747080 -400.738384 -400.737440 -400.780426 32.299 -1675.025461 -1683.789880 -1692.679800 -1566.443814 31901 gdb_31902 COc1ccc([nH]1)C#N 3.81645 1.049890 0.827760 5.1434 79.21 -0.2080 -0.0120 0.1960 1307.8169 0.113702 -416.849071 -416.840776 -416.839832 -416.882505 29.932 -1590.421561 -1598.548430 -1606.845354 -1488.272508 31902 gdb_31903 COc1ccc(o1)C#C 3.61928 1.124180 0.862440 1.1703 82.48 -0.1928 -0.0083 0.1845 1278.9367 0.111142 -420.615294 -420.606785 -420.605841 -420.648953 30.868 -1604.599499 -1612.592708 -1620.889632 -1502.951826 31903 gdb_31904 COc1ccc(o1)C#N 3.65193 1.123500 0.863890 4.6360 75.73 -0.2212 -0.0318 0.1894 1251.0235 0.101184 -436.719525 -436.711485 -436.710541 -436.752828 28.464 -1521.401218 -1528.799549 -1536.503477 -1425.907526 31904 gdb_31905 COc1cnc([nH]1)C#C 4.02232 1.048490 0.836160 5.0225 81.69 -0.1969 -0.0071 0.1897 1309.7158 0.112165 -416.796328 -416.787791 -416.786847 -416.830283 30.946 -1557.324853 -1565.299865 -1573.596789 -1455.502733 31905 gdb_31906 COc1cnc(o1)C#C 3.83195 1.121280 0.872250 3.1645 78.14 -0.2106 -0.0277 0.1829 1252.6733 0.099700 -436.669695 -436.661387 -436.660443 -436.703428 29.536 -1490.132445 -1497.362603 -1505.066531 -1394.908581 31906 gdb_31907 COc1cnc(o1)C#N 3.85960 1.121380 0.873760 5.5595 71.79 -0.2387 -0.0534 0.1853 1225.4715 0.089469 -452.770668 -452.762775 -452.761830 -452.803984 27.371 -1404.889740 -1411.491134 -1418.601439 -1315.781579 31907 gdb_31908 COc1[nH]c(cn1)C#C 6.57496 0.903280 0.798170 1.9630 81.12 -0.2004 -0.0016 0.1988 1372.5658 0.112629 -416.813701 -416.805174 -416.804230 -416.847018 30.908 -1568.226567 -1576.207854 -1584.504778 -1466.004096 31908 gdb_31909 COc1ncc(o1)C#C 6.46786 0.934590 0.820840 0.8398 77.56 -0.2163 -0.0202 0.1961 1330.4193 0.100261 -436.681927 -436.673735 -436.672790 -436.714984 29.329 -1497.808135 -1505.111084 -1512.814385 -1402.160075 31909 gdb_31910 COc1ncc(o1)C#N 6.50629 0.934670 0.821520 4.9610 70.80 -0.2480 -0.0451 0.2029 1301.3014 0.090105 -452.783862 -452.776065 -452.775121 -452.816751 27.075 -1413.169093 -1419.830729 -1426.941661 -1323.792986 31910 gdb_31911 C#Cc1cnc(o1)CN 6.20114 0.886110 0.782150 1.2334 80.00 -0.2306 -0.0312 0.1994 1394.8948 0.113003 -416.803646 -416.795188 -416.794243 -416.837332 30.495 -1561.916964 -1569.941549 -1578.237846 -1459.926044 31911 gdb_31912 c1c(oc(n1)CN)C#N 4.18552 0.991910 0.843770 4.6005 73.53 -0.2612 -0.0550 0.2061 1305.6300 0.102724 -432.901701 -432.893624 -432.892680 -432.935750 28.262 -1474.843188 -1482.217674 -1489.921602 -1379.457427 31912 gdb_31913 C#Cc1ccc([nH]1)CO 3.60441 1.028810 0.812760 2.7821 86.05 -0.1940 0.0022 0.1962 1355.3444 0.124270 -400.752293 -400.743637 -400.742693 -400.785897 32.217 -1678.296666 -1687.086184 -1695.976104 -1569.876916 31913 gdb_31914 c1cc([nH]c1CO)C#N 5.73015 0.859620 0.758740 5.6004 79.22 -0.2239 -0.0214 0.2025 1406.1962 0.113960 -416.854574 -416.846181 -416.845237 -416.888525 30.043 -1593.874743 -1601.940116 -1610.237040 -1492.050112 31914 gdb_31915 C#Cc1ccc(o1)CO 5.60684 0.884240 0.775130 0.9935 81.91 -0.2138 -0.0228 0.1910 1396.1596 0.111631 -420.618611 -420.610202 -420.609257 -420.652115 30.861 -1606.680946 -1614.736907 -1623.033203 -1504.936009 31915 gdb_31916 c1cc(oc1CO)C#N 5.67631 0.883180 0.774380 4.0410 74.73 -0.2449 -0.0463 0.1986 1367.9258 0.101492 -436.721557 -436.713552 -436.712608 -436.754845 28.606 -1522.676316 -1530.096610 -1537.800538 -1427.173212 31916 gdb_31917 C#Cc1[nH]c(cn1)CO 6.20682 0.865430 0.767120 5.0334 81.38 -0.2115 -0.0135 0.1980 1405.5779 0.112476 -416.803840 -416.795201 -416.794257 -416.837904 31.084 -1562.038701 -1569.949707 -1578.246631 -1460.284979 31917 gdb_31918 c1c([nH]c(n1)C#N)CO 6.25552 0.867260 0.767870 7.0351 74.52 -0.2409 -0.0379 0.2030 1374.3290 0.102279 -432.907132 -432.898887 -432.897942 -432.941026 28.859 -1478.251189 -1485.520253 -1493.223554 -1382.768165 31918 gdb_31919 C#Cc1ncc(o1)CO 6.02347 0.890430 0.785610 1.8121 76.93 -0.2343 -0.0395 0.1948 1365.0789 0.100264 -436.674494 -436.666301 -436.665356 -436.707815 29.530 -1493.143860 -1500.446183 -1508.149483 -1397.661463 31919 gdb_31920 c1c(oc(n1)C#N)CO 6.07152 0.889950 0.785250 4.4395 70.26 -0.2653 -0.0655 0.1998 1337.4519 0.089860 -452.774185 -452.766344 -452.765400 -452.807313 27.498 -1407.096689 -1413.730714 -1420.841646 -1317.870556 31920 gdb_31921 C#Cc1cnc([nH]1)CO 3.81855 1.035560 0.820570 3.1901 80.18 -0.2092 -0.0044 0.2048 1325.1088 0.112790 -416.813242 -416.804684 -416.803740 -416.847032 31.011 -1567.938541 -1575.900375 -1584.197299 -1466.012881 31921 gdb_31922 c1c([nH]c(n1)CO)C#N 3.83255 1.040280 0.822920 5.4791 73.34 -0.2410 -0.0272 0.2138 1293.6869 0.102633 -432.917975 -432.909784 -432.908840 -432.951873 28.704 -1485.055269 -1492.358219 -1500.062147 -1389.574755 31922 gdb_31923 C#Cc1cnc(o1)CO 6.40734 0.893140 0.787700 2.3971 76.41 -0.2377 -0.0386 0.1991 1357.4393 0.099857 -436.681141 -436.672654 -436.671709 -436.716069 29.766 -1497.314913 -1504.432747 -1512.136048 -1402.840923 31923 gdb_31924 c1c(oc(n1)CO)C#N 6.37306 0.891700 0.787460 2.0335 69.62 -0.2712 -0.0632 0.2080 1330.7430 0.089782 -452.781251 -452.773291 -452.772347 -452.814605 27.559 -1411.530667 -1418.090019 -1425.200951 -1322.446352 31924 gdb_31925 CCc1ccc([nH]1)C=O 4.47488 0.877860 0.775320 4.9660 87.40 -0.2189 -0.0392 0.1797 1475.5835 0.148189 -402.013222 -402.004431 -402.003487 -402.047538 31.974 -1841.689342 -1852.171252 -1862.247164 -1720.345416 31925 gdb_31926 CCc1ccc(o1)C=O 3.08239 1.105160 0.854230 4.1892 82.44 -0.2357 -0.0537 0.1820 1345.2802 0.135624 -421.881195 -421.872677 -421.871732 -421.915229 30.640 -1771.112150 -1780.876817 -1790.359106 -1656.328831 31926 gdb_31927 CCc1cnc([nH]1)C=O 4.65742 0.887140 0.783520 6.5087 82.94 -0.2358 -0.0546 0.1812 1446.4214 0.136588 -418.064741 -418.056141 -418.055197 -418.098874 30.752 -1725.413807 -1735.126391 -1744.609307 -1610.332421 31927 gdb_31928 CCc1cnc(o1)C=O 4.42386 0.939250 0.812060 5.2363 78.28 -0.2533 -0.0727 0.1806 1389.5072 0.123912 -437.934363 -437.925943 -437.924999 -437.968289 29.629 -1655.871377 -1664.808360 -1673.698280 -1547.397661 31928 gdb_31929 CCc1[nH]c(cn1)C=O 5.82236 0.837890 0.762900 4.9303 81.97 -0.2370 -0.0497 0.1874 1476.8423 0.136708 -418.071662 -418.062987 -418.062043 -418.106508 30.755 -1729.756796 -1739.422318 -1748.905234 -1615.122825 31929 gdb_31930 CCc1ncc(o1)C=O 3.27201 1.094320 0.861330 2.2365 76.76 -0.2588 -0.0660 0.1927 1321.3346 0.124239 -437.941023 -437.932637 -437.931693 -437.975217 29.464 -1660.050587 -1669.008905 -1677.898825 -1551.745043 31930 gdb_31931 CNc1ccc([nH]1)C=O 6.28726 0.837440 0.743220 6.3300 87.02 -0.1918 -0.0285 0.1634 1479.4261 0.136737 -418.053808 -418.045048 -418.044103 -418.087384 31.948 -1718.553251 -1728.165434 -1737.647722 -1603.122343 31931 gdb_31932 CNc1ccc(o1)C=O 2.98428 1.207790 0.866150 5.5193 82.70 -0.1981 -0.0353 0.1628 1284.1903 0.124244 -437.926236 -437.917660 -437.916716 -437.959959 30.638 -1650.771611 -1659.610703 -1668.500623 -1542.170511 31932 gdb_31933 CNc1cnc([nH]1)C=O 6.57870 0.848370 0.755790 7.6540 82.89 -0.2066 -0.0452 0.1614 1445.3188 0.125181 -434.104304 -434.095781 -434.094837 -434.137727 30.655 -1601.635774 -1610.507496 -1619.397416 -1492.486231 31933 gdb_31934 CNc1cnc(o1)C=O 4.35678 0.997160 0.817600 7.2335 79.44 -0.2124 -0.0571 0.1553 1334.5766 0.112438 -453.977178 -453.968704 -453.967760 -454.010898 29.633 -1534.134003 -1542.147921 -1550.444845 -1431.908395 31934 gdb_31935 CNc1[nH]c(cn1)C=O 4.70267 0.936080 0.786640 6.5312 80.56 -0.2053 -0.0360 0.1692 1390.8278 0.125336 -434.117352 -434.108706 -434.107761 -434.150979 30.783 -1609.823511 -1618.618050 -1627.507342 -1500.801980 31935 gdb_31936 CNc1ncc(o1)C=O 5.04797 0.955050 0.807800 4.0731 77.52 -0.2206 -0.0475 0.1731 1356.8685 0.112988 -453.992185 -453.983711 -453.982767 -454.025971 29.402 -1543.551031 -1551.564948 -1559.861872 -1441.366838 31936 gdb_31937 COc1ccc([nH]1)C=O 4.44290 0.956450 0.791020 5.6832 80.73 -0.2046 -0.0322 0.1724 1374.7669 0.124217 -437.924818 -437.916322 -437.915378 -437.958410 30.599 -1649.881803 -1658.771096 -1667.661016 -1541.198500 31937 gdb_31938 COc1ccc(o1)C=O 3.05733 1.232260 0.883190 3.4003 76.37 -0.2181 -0.0454 0.1727 1242.4568 0.111954 -457.798299 -457.790083 -457.789139 -457.831775 29.067 -1582.760931 -1590.937373 -1599.234297 -1480.742400 31938 gdb_31939 COc1cnc([nH]1)C=O 4.68996 0.958920 0.800240 7.4140 76.87 -0.2198 -0.0492 0.1705 1348.1813 0.112572 -453.974084 -453.965792 -453.964847 -454.007663 29.349 -1532.192490 -1540.320614 -1548.616911 -1429.878403 31939 gdb_31940 COc1cnc(o1)C=O 4.45835 1.017200 0.832620 5.9056 72.91 -0.2335 -0.0668 0.1667 1292.0380 0.100066 -473.847811 -473.839666 -473.838722 -473.881378 28.122 -1465.225985 -1472.557800 -1480.261728 -1369.641931 31940 gdb_31941 COc1ncc(o1)C=O 5.19013 0.977150 0.826630 4.0681 71.15 -0.2454 -0.0590 0.1864 1311.6773 0.100879 -473.861644 -473.853655 -473.852711 -473.894818 27.699 -1473.906317 -1481.336023 -1489.039951 -1378.075652 31941 gdb_31942 c1cc([nH]c1CO)C=O 6.00700 0.820170 0.735480 5.7599 80.53 -0.2205 -0.0405 0.1801 1463.8861 0.124497 -437.929250 -437.920644 -437.919700 -437.963585 30.705 -1652.662923 -1661.483190 -1670.373110 -1544.445859 31942 gdb_31943 c1cc(oc1CO)C=O 4.55617 0.928570 0.781490 3.4363 74.97 -0.2417 -0.0591 0.1826 1374.1521 0.112187 -457.798474 -457.790254 -457.789310 -457.832078 29.279 -1582.870745 -1591.044677 -1599.341601 -1480.932535 31943 gdb_31944 c1c([nH]c(n1)C=O)CO 6.48443 0.829480 0.742510 7.4806 75.86 -0.2362 -0.0553 0.1809 1433.1550 0.112775 -453.980156 -453.971683 -453.970739 -454.014322 29.580 -1536.002725 -1544.017270 -1552.314194 -1434.056985 31944 gdb_31945 c1c(oc(n1)C=O)CO 6.43082 0.847170 0.757290 4.2351 70.70 -0.2594 -0.0780 0.1814 1396.5374 0.100471 -473.850798 -473.842686 -473.841741 -473.884311 28.255 -1467.100354 -1474.452877 -1482.156178 -1371.482415 31945 gdb_31946 c1c([nH]c(n1)CO)C=O 4.43236 0.951490 0.787330 5.7476 73.72 -0.2359 -0.0471 0.1888 1358.4815 0.113074 -453.992282 -453.983770 -453.982826 -454.027024 29.489 -1543.611899 -1551.601971 -1559.898895 -1442.027605 31946 gdb_31947 c1c(oc(n1)CO)C=O 5.11214 0.931820 0.792710 2.0134 69.30 -0.2684 -0.0758 0.1926 1339.0306 0.100432 -473.858750 -473.850515 -473.849571 -473.892643 28.259 -1472.090306 -1479.365645 -1487.069573 -1376.710820 31947 gdb_31948 CCc1ccc([nH]1)CC 2.97373 0.978440 0.805110 1.7645 91.87 -0.1858 0.0465 0.2323 1537.2052 0.194663 -367.268640 -367.258719 -367.257775 -367.304450 36.402 -2137.957048 -2151.284712 -2163.732608 -1991.064722 31948 gdb_31949 CCc1ccc(o1)CC 3.01147 1.016520 0.836920 0.0933 87.80 -0.2018 0.0258 0.2276 1483.4878 0.182276 -387.142168 -387.132583 -387.131639 -387.177592 34.931 -2070.865669 -2083.515623 -2095.370523 -1930.468688 31949 gdb_31950 CCc1ccc([nH]1)CO 2.93133 1.011380 0.808820 1.0515 84.64 -0.1951 0.0330 0.2280 1466.8961 0.171708 -403.191253 -403.181766 -403.180822 -403.226665 34.719 -1953.062777 -1964.885046 -1976.146950 -1819.035639 31950 gdb_31951 CCc1ccc(o1)CO 3.11400 1.002980 0.830870 1.9039 80.26 -0.2134 0.0126 0.2261 1434.9372 0.158965 -423.061081 -423.051765 -423.050820 -423.096319 33.552 -1883.649614 -1894.690634 -1905.358915 -1756.250854 31951 gdb_31952 CCc1ccc([nH]1)OC 4.39146 0.882130 0.775780 1.0333 84.82 -0.1734 0.0593 0.2327 1532.8548 0.170940 -403.182736 -403.173146 -403.172202 -403.217685 34.956 -1947.718283 -1959.475919 -1970.737823 -1813.400609 31952 gdb_31953 CCc1ccc([nH]1)NC 3.19008 0.970140 0.815710 1.2738 88.40 -0.1777 0.0508 0.2285 1502.0019 0.183472 -383.305438 -383.295615 -383.294670 -383.341092 35.805 -2012.443953 -2024.943933 -2036.798205 -1871.831109 31953 gdb_31954 CCc1ccc(o1)NC 2.92436 1.090360 0.852090 1.2458 85.53 -0.1723 0.0409 0.2132 1421.7392 0.170990 -403.180686 -403.171128 -403.170184 -403.215831 34.649 -1946.431889 -1958.209605 -1969.471509 -1812.237207 31954 gdb_31955 CCc1ccc(o1)OC 2.91689 1.135510 0.867510 1.2238 80.60 -0.1858 0.0372 0.2230 1372.8188 0.158325 -423.054764 -423.045336 -423.044391 -423.090822 33.485 -1879.685639 -1890.656379 -1901.324660 -1752.801437 31955 gdb_31956 CCc1cnc(o1)CC 3.22442 1.002790 0.842900 1.8149 83.07 -0.2235 0.0123 0.2358 1461.9965 0.171043 -403.205148 -403.195733 -403.194789 -403.240705 33.672 -1961.782014 -1973.649464 -1984.911368 -1827.845866 31956 gdb_31957 CCc1cnc(o1)CN 4.42730 0.887900 0.781000 2.2324 79.00 -0.2279 0.0098 0.2377 1504.5866 0.160329 -419.246670 -419.237310 -419.236366 -419.281829 33.190 -1839.233272 -1850.246055 -1860.914963 -1711.424748 31957 gdb_31958 CCc1cnc([nH]1)CO 3.21462 0.980480 0.809110 2.7466 79.69 -0.2109 0.0249 0.2359 1455.0030 0.160446 -419.252254 -419.243006 -419.242062 -419.287337 33.395 -1842.737282 -1853.820346 -1864.489254 -1714.881068 31958 gdb_31959 CCc1cnc(o1)CO 4.55538 0.892860 0.786070 3.3315 75.58 -0.2354 0.0016 0.2371 1467.5067 0.147378 -439.124780 -439.115545 -439.114601 -439.159860 32.398 -1775.017138 -1785.219807 -1795.295719 -1653.896606 31959 gdb_31960 CCc1cnc([nH]1)OC 4.73888 0.888240 0.789520 2.2294 80.04 -0.1928 0.0505 0.2433 1496.8104 0.159927 -419.251081 -419.241723 -419.240779 -419.285767 33.508 -1842.001214 -1853.015252 -1863.684160 -1713.895879 31960 gdb_31961 CCc1cnc(o1)NC 4.52294 0.914110 0.799440 1.8937 81.08 -0.1918 0.0344 0.2261 1486.2953 0.159749 -419.250734 -419.241312 -419.240368 -419.285532 33.533 -1841.783468 -1852.757346 -1863.426254 -1713.748414 31961 gdb_31962 CCc1cnc(o1)OC 4.56378 0.936990 0.819740 0.3447 76.23 -0.2114 0.0276 0.2389 1438.6612 0.147631 -439.124175 -439.115138 -439.114194 -439.158606 31.965 -1774.637495 -1784.964411 -1795.040323 -1653.109710 31962 gdb_31963 CCc1[nH]c(cn1)CO 3.19246 0.982820 0.816550 1.9958 79.84 -0.2151 0.0223 0.2374 1447.8800 0.160446 -419.252638 -419.243337 -419.242393 -419.288131 33.401 -1842.978245 -1854.028051 -1864.696959 -1715.379310 31963 gdb_31964 CCc1ncc(o1)CO 4.48132 0.885610 0.778190 1.9070 75.68 -0.2304 0.0047 0.2351 1479.0187 0.147635 -439.122449 -439.113327 -439.112383 -439.157503 32.289 -1773.554415 -1783.827992 -1793.903904 -1652.417567 31964 gdb_31965 CCc1[nH]c(cn1)OC 4.66152 0.887210 0.788970 2.8217 80.22 -0.1917 0.0454 0.2372 1498.6906 0.159731 -419.243491 -419.234131 -419.233187 -419.278532 33.541 -1837.238420 -1848.251203 -1858.920111 -1709.355851 31965 gdb_31966 CCc1ncc(o1)NC 3.11487 1.074750 0.858540 2.6140 80.96 -0.1903 0.0253 0.2156 1400.3041 0.159718 -419.243036 -419.233660 -419.232716 -419.278179 33.392 -1836.952904 -1847.955647 -1858.624555 -1709.134341 31966 gdb_31967 CCc1ncc(o1)OC 3.25609 1.073700 0.870880 2.6203 76.11 -0.2134 0.0158 0.2292 1367.5083 0.147060 -439.115937 -439.106731 -439.105787 -439.151291 32.191 -1769.468076 -1779.688943 -1789.764855 -1648.519481 31967 gdb_31968 CNc1ccc([nH]1)CO 3.26139 0.977830 0.809460 1.6066 81.94 -0.1798 0.0389 0.2188 1446.4074 0.160521 -419.228425 -419.219048 -419.218104 -419.263396 34.212 -1827.784370 -1838.786485 -1849.455393 -1699.857875 31968 gdb_31969 CNc1ccc(o1)CO 2.91094 1.111670 0.849500 2.8228 78.16 -0.1807 0.0277 0.2084 1361.2866 0.147550 -439.100318 -439.090955 -439.090011 -439.135499 33.397 -1759.667013 -1769.789361 -1779.865273 -1638.609859 31969 gdb_31970 CNc1ccc([nH]1)OC 4.82652 0.876650 0.784930 0.3066 81.11 -0.1689 0.0622 0.2311 1496.8524 0.159693 -419.219023 -419.209527 -419.208583 -419.253922 34.366 -1821.884530 -1832.811972 -1843.480880 -1693.912855 31970 gdb_31971 CNc1ccc(o1)NC 3.00010 1.117980 0.864680 1.7258 81.86 -0.1733 0.0394 0.2127 1374.7118 0.159520 -419.217972 -419.208456 -419.207512 -419.253171 34.153 -1821.225018 -1832.139910 -1842.808818 -1693.441596 31971 gdb_31972 CNc1ccc(o1)OC 3.03619 1.149950 0.878170 1.9212 77.08 -0.1866 0.0359 0.2225 1332.5359 0.146873 -439.092108 -439.082751 -439.081807 -439.127750 33.005 -1754.515164 -1764.641277 -1774.717189 -1633.747292 31972 gdb_31973 CNc1cnc([nH]1)CO 3.19462 1.029060 0.825860 3.0461 76.62 -0.1944 0.0284 0.2228 1397.4675 0.149100 -435.288233 -435.278992 -435.278048 -435.323534 32.947 -1716.710257 -1726.908533 -1736.984445 -1595.368214 31973 gdb_31974 CNc1cnc(o1)CO 3.29751 1.043460 0.848370 3.0794 74.59 -0.1958 0.0104 0.2063 1360.9346 0.136298 -455.161539 -455.152392 -455.151448 -455.196694 32.085 -1649.479570 -1658.848279 -1668.331195 -1534.783475 31974 gdb_31975 CNc1cnc([nH]1)OC 5.13683 0.889410 0.800820 1.8771 76.49 -0.1850 0.0542 0.2392 1457.0483 0.148572 -435.287022 -435.277694 -435.276750 -435.321862 32.998 -1715.950343 -1726.094026 -1736.169938 -1594.319019 31975 gdb_31976 CNc1cnc(o1)NC 4.69771 0.922080 0.815260 2.6436 77.56 -0.1934 0.0324 0.2258 1442.0615 0.148321 -435.287729 -435.278382 -435.277438 -435.322461 33.053 -1716.393992 -1726.525753 -1736.601665 -1594.694897 31976 gdb_31977 CNc1cnc(o1)OC 4.86025 0.942710 0.830320 0.9416 72.83 -0.2140 0.0251 0.2391 1398.7562 0.136162 -455.161431 -455.152455 -455.151511 -455.195844 31.494 -1649.411799 -1658.887812 -1668.370728 -1534.250092 31977 gdb_31978 CNc1ncc(o1)CO 4.60644 0.902880 0.796930 2.7143 73.68 -0.2017 0.0204 0.2221 1434.9762 0.136384 -455.169442 -455.160266 -455.159321 -455.204044 32.235 -1654.438774 -1663.789285 -1673.271574 -1539.395666 31978 gdb_31979 CNc1[nH]c(cn1)OC 4.74109 0.924870 0.794450 2.5275 76.98 -0.1716 0.0619 0.2335 1447.0678 0.148502 -435.284051 -435.274710 -435.273766 -435.318940 33.175 -1714.086014 -1724.221540 -1734.297452 -1592.485438 31979 gdb_31980 CNc1ncc(o1)OC 4.89467 0.943450 0.822330 2.3769 73.54 -0.1899 0.0369 0.2268 1401.5914 0.135820 -455.160727 -455.151545 -455.150601 -455.195417 31.962 -1648.970033 -1658.316779 -1667.799695 -1533.982146 31980 gdb_31981 COc1ccc([nH]1)CO 2.93580 1.117050 0.834950 3.1049 78.01 -0.1746 0.0449 0.2195 1362.0454 0.147379 -439.098290 -439.088986 -439.088042 -439.133601 33.462 -1758.394425 -1768.553795 -1778.629707 -1637.418847 31981 gdb_31982 COc1ccc(o1)CO 3.03656 1.109470 0.858730 2.0608 73.37 -0.1967 0.0224 0.2192 1329.9078 0.134981 -458.973984 -458.964809 -458.963865 -459.009556 32.142 -1692.662229 -1702.013996 -1711.496912 -1578.587996 31982 gdb_31983 COc1ccc([nH]1)OC 6.11105 0.857200 0.759000 0.0515 76.81 -0.1629 0.0772 0.2401 1492.1118 0.147033 -439.095543 -439.086185 -439.085241 -439.129928 33.628 -1756.670657 -1766.796143 -1776.872055 -1635.114006 31983 gdb_31984 COc1ccc(o1)OC 3.27282 1.118250 0.887560 1.1763 73.32 -0.1905 0.0345 0.2250 1312.5921 0.134366 -458.966560 -458.957363 -458.956418 -459.001857 31.913 -1688.003603 -1697.341564 -1706.823852 -1573.756804 31984 gdb_31985 COc1cnc(o1)CN 4.66539 0.931240 0.800920 2.4884 72.02 -0.2174 0.0135 0.2308 1413.9382 0.136341 -455.157477 -455.148304 -455.147360 -455.192843 31.678 -1646.930628 -1656.283023 -1665.765939 -1532.366938 31985 gdb_31986 COc1cnc([nH]1)CO 4.56595 0.914140 0.786880 2.5802 72.94 -0.1987 0.0300 0.2287 1429.0828 0.136671 -455.164975 -455.156048 -455.155104 -455.199375 31.929 -1651.635691 -1661.142452 -1670.625368 -1536.465827 31986 gdb_31987 COc1cnc(o1)CO 3.26348 1.090080 0.867990 1.9907 69.52 -0.2130 0.0046 0.2175 1308.5959 0.123771 -475.034080 -475.025135 -475.024191 -475.069741 30.797 -1581.768839 -1590.375752 -1599.265672 -1474.127828 31987 gdb_31988 COc1cnc([nH]1)OC 5.44402 0.893510 0.809750 2.3622 72.39 -0.1937 0.0538 0.2475 1422.4560 0.135727 -455.159950 -455.150721 -455.149777 -455.194946 32.059 -1648.482458 -1657.799712 -1667.282628 -1533.686589 31988 gdb_31989 COc1cnc(o1)OC 4.91555 0.970900 0.842750 1.4420 68.92 -0.2067 0.0314 0.2381 1354.0346 0.123676 -475.034323 -475.025512 -475.024568 -475.068655 30.445 -1581.921324 -1590.612323 -1599.502243 -1473.446353 31989 gdb_31990 COc1[nH]c(cn1)CO 6.27738 0.836440 0.748210 3.3798 72.80 -0.1929 0.0454 0.2383 1481.9035 0.136092 -455.166588 -455.157291 -455.156347 -455.201531 32.367 -1652.647863 -1661.922446 -1671.405362 -1537.818736 31990 gdb_31991 COc1ncc(o1)CO 4.76460 0.923360 0.812460 1.6092 68.79 -0.2226 0.0133 0.2359 1390.3979 0.124286 -475.042617 -475.033853 -475.032909 -475.076820 30.596 -1587.125883 -1595.846376 -1604.736296 -1478.569964 31991 gdb_31992 c1c(oc(n1)CN)CO 3.26030 1.016570 0.838140 2.3660 71.72 -0.2377 -0.0030 0.2348 1374.6039 0.136859 -455.160851 -455.151795 -455.150851 -455.195808 31.823 -1649.047844 -1658.473657 -1667.956573 -1534.227502 31992 gdb_31993 c1cc([nH]c1CO)CO 2.85815 1.073310 0.815870 1.4287 78.20 -0.1903 0.0358 0.2261 1391.8623 0.148034 -439.108778 -439.099523 -439.098579 -439.143708 33.442 -1764.975739 -1775.165858 -1785.241770 -1643.761081 31993 gdb_31994 c1cc(oc1CO)CO 5.75531 0.801570 0.720530 0.1453 73.02 -0.2160 0.0091 0.2251 1516.2699 0.135625 -458.978312 -458.969342 -458.968398 -459.012954 32.074 -1695.378088 -1704.858494 -1714.341410 -1580.720271 31994 gdb_31995 c1c([nH]c(n1)CO)CO 4.39488 0.897710 0.758640 4.0816 72.72 -0.2043 0.0326 0.2369 1448.6089 0.136371 -455.166704 -455.157435 -455.156491 -455.202102 32.400 -1652.720654 -1662.012807 -1671.495723 -1538.177044 31995 gdb_31996 c1c(oc(n1)CO)CO 6.13732 0.821630 0.736510 2.3213 68.15 -0.2419 -0.0057 0.2362 1470.1564 0.123927 -475.041692 -475.032717 -475.031773 -475.076652 31.017 -1586.545437 -1595.133526 -1604.023446 -1478.464542 31996 gdb_31997 CCc1ccc2n1CC2 2.82870 1.406430 1.014160 1.9609 88.29 -0.1875 0.0541 0.2416 1224.5964 0.172535 -366.024372 -366.015797 -366.014853 -366.058615 31.849 -1985.019300 -1997.414485 -2008.676389 -1850.514628 31997 gdb_31998 CNc1ccc2n1CC2 3.66215 1.260780 0.961370 1.9380 85.69 -0.1642 0.0532 0.2174 1240.4036 0.161484 -382.060837 -382.052509 -382.051565 -382.094033 31.341 -1859.297244 -1870.958244 -1881.627152 -1730.512945 31998 gdb_31999 COc1ccc2n1CC2 3.68715 1.295400 0.979320 1.0592 81.46 -0.1748 0.0598 0.2346 1204.4424 0.149013 -401.936405 -401.928246 -401.927302 -401.969613 30.234 -1793.485983 -1804.364479 -1814.440391 -1671.446778 31999 gdb_32000 COc1cnc2n1CC2 3.85318 1.289290 0.986340 2.9622 76.66 -0.1928 0.0473 0.2401 1182.3230 0.137649 -417.993898 -417.985904 -417.984960 -418.027102 29.025 -1680.959187 -1691.052041 -1700.534957 -1565.294845 32000 gdb_32001 COc1ncc2n1CC2 3.91843 1.296570 0.992580 2.5514 76.97 -0.1922 0.0590 0.2512 1177.3723 0.137930 -418.001781 -417.993771 -417.992827 -418.035004 28.920 -1685.905840 -1695.988655 -1705.471571 -1570.253421 32001 gdb_32002 c1cc(n2c1CC2)CO 3.09398 1.303790 0.990360 3.1424 81.34 -0.2001 0.0350 0.2351 1199.9231 0.149150 -401.943782 -401.935385 -401.934441 -401.977831 30.595 -1798.115117 -1808.844266 -1818.920178 -1676.603647 32002 gdb_32003 c1c(n2c(n1)CC2)CO 2.95396 1.421780 1.025380 2.3458 76.23 -0.2181 0.0255 0.2435 1145.4277 0.138177 -418.004342 -417.996373 -417.995429 -418.037685 29.098 -1687.512891 -1697.621433 -1707.104349 -1571.935773 32003 gdb_32004 c1c2n(c(n1)CO)CC2 2.91982 1.447710 1.033950 3.1213 76.51 -0.2143 0.0259 0.2402 1139.3504 0.138275 -418.004414 -417.996452 -417.995508 -418.038036 29.072 -1687.558071 -1697.671006 -1707.153922 -1572.156029 32004 gdb_32005 CCC1=CC=CC(=N)O1 2.78866 1.330160 0.955100 3.5549 85.75 -0.2073 -0.0416 0.1658 1246.2545 0.148541 -401.996121 -401.987776 -401.986832 -402.029502 31.440 -1830.958310 -1841.720090 -1851.796002 -1709.027664 32005 gdb_32006 CCc1cccc(=O)[nH]1 2.83884 1.256890 0.927760 4.5313 83.79 -0.2099 -0.0334 0.1765 1271.2392 0.149700 -402.034257 -402.026049 -402.025105 -402.067455 31.123 -1854.888994 -1865.736742 -1875.812654 -1732.843513 32006 gdb_32007 CCc1cccc(=O)o1 2.80971 1.329340 0.956280 4.4496 80.29 -0.2296 -0.0533 0.1763 1227.0086 0.136389 -421.900895 -421.892710 -421.891766 -421.934216 30.423 -1783.474077 -1793.447705 -1802.930621 -1668.243344 32007 gdb_32008 CCC1=CC=NC(=N)O1 2.94305 1.331390 0.971400 4.4218 80.93 -0.2272 -0.0618 0.1655 1214.2561 0.136869 -418.047683 -418.039404 -418.038460 -418.081450 30.301 -1714.709758 -1724.623773 -1734.106689 -1599.398704 32008 gdb_32009 CCc1ccnc(=O)[nH]1 2.99670 1.252140 0.942110 6.5290 78.82 -0.2322 -0.0522 0.1800 1240.0950 0.137937 -418.085630 -418.077506 -418.076562 -418.119020 30.045 -1738.521842 -1748.533121 -1758.016037 -1622.974217 32009 gdb_32010 CCc1ccnc(=O)o1 2.95839 1.322960 0.968820 5.9222 75.49 -0.2553 -0.0725 0.1829 1198.0387 0.124408 -437.951822 -437.943658 -437.942714 -437.985498 29.505 -1666.827056 -1675.924682 -1684.814602 -1558.196463 32010 gdb_32011 CCC1=CN=CC(=N)O1 2.85880 1.340630 0.967470 1.9002 82.10 -0.2250 -0.0664 0.1586 1218.4548 0.136700 -418.035877 -418.027633 -418.026689 -418.069311 30.440 -1707.301387 -1717.237364 -1726.720280 -1591.781373 32011 gdb_32012 CCc1cncc(=O)[nH]1 2.90965 1.263370 0.937030 4.6848 80.23 -0.2248 -0.0554 0.1693 1244.1396 0.137803 -418.075920 -418.067823 -418.066879 -418.109069 30.190 -1732.428730 -1742.456951 -1751.939867 -1616.729875 32012 gdb_32013 CCc1cncc(=O)o1 2.88037 1.332630 0.965840 3.5722 76.71 -0.2464 -0.0777 0.1687 1200.9124 0.124448 -437.940858 -437.932778 -437.931834 -437.974152 29.502 -1659.947048 -1669.097384 -1677.987304 -1551.076746 32013 gdb_32014 CCC1=NC=CC(=N)O1 2.87369 1.349450 0.976840 2.1052 80.21 -0.2322 -0.0512 0.1810 1210.9169 0.136939 -418.056106 -418.047861 -418.046917 -418.089698 30.388 -1719.995266 -1729.930616 -1739.413532 -1604.574398 32014 gdb_32015 CCc1[nH]c(=O)ccn1 3.72502 1.143100 0.884180 3.0129 78.39 -0.2387 -0.0424 0.1963 1284.2861 0.137907 -418.092697 -418.084549 -418.083604 -418.126140 30.091 -1742.956448 -1752.952667 -1762.434955 -1627.442081 32015 gdb_32016 CCc1nccc(=O)o1 3.70909 1.177930 0.903890 2.7862 74.84 -0.2587 -0.0631 0.1956 1250.6741 0.124487 -437.960437 -437.952316 -437.951372 -437.993748 29.534 -1672.233046 -1681.357655 -1690.247575 -1563.373413 32016 gdb_32017 CCC1=NC=NC(=N)N1 3.90538 1.152660 0.899810 3.4306 78.96 -0.2303 -0.0520 0.1783 1271.7115 0.138469 -414.246597 -414.238335 -414.237391 -414.280568 30.080 -1678.654973 -1688.579028 -1698.061944 -1563.111741 32017 gdb_32018 CCC1=NC=NC(=N)O1 3.88725 1.187930 0.920120 2.7616 75.16 -0.2554 -0.0710 0.1844 1237.6315 0.125079 -434.111403 -434.103208 -434.102263 -434.145099 29.353 -1606.090460 -1615.168005 -1624.057298 -1497.112227 32018 gdb_32019 CCc1[nH]c(=O)ncn1 3.93060 1.147940 0.898260 5.2577 73.22 -0.2630 -0.0614 0.2016 1252.0213 0.126131 -434.147280 -434.139200 -434.138255 -434.181021 29.052 -1628.603601 -1637.753309 -1646.642602 -1519.653606 32019 gdb_32020 CCc1ncnc(=O)o1 3.91685 1.180700 0.917410 4.4046 69.76 -0.2859 -0.0826 0.2033 1219.8930 0.112592 -454.014243 -454.006154 -454.005209 -454.047863 28.587 -1557.392624 -1565.648133 -1573.944429 -1455.104265 32020 gdb_32021 CNC1=CC=CC(=N)O1 2.78848 1.436810 0.955950 5.0690 85.59 -0.1812 -0.0206 0.1606 1200.2546 0.136882 -418.043925 -418.035401 -418.034457 -418.077409 31.586 -1712.351579 -1722.111854 -1731.594770 -1596.862940 32021 gdb_32022 CNc1cccc(=O)o1 2.81097 1.430080 0.954280 5.5425 80.37 -0.1963 -0.0302 0.1661 1184.1418 0.124661 -437.951957 -437.943527 -437.942583 -437.985462 30.700 -1666.911770 -1675.842478 -1684.732398 -1558.173873 32022 gdb_32023 CNC1=CC=NC(=N)O1 2.95519 1.430650 0.970250 5.8649 80.64 -0.2018 -0.0333 0.1685 1170.4426 0.125453 -434.102329 -434.093864 -434.092920 -434.136281 30.354 -1600.396444 -1609.304561 -1618.194481 -1491.578853 32023 gdb_32024 CNc1ccnc(=O)[nH]1 2.98109 1.351000 0.935190 8.4733 77.54 -0.2093 -0.0242 0.1851 1197.8804 0.126037 -434.135724 -434.127221 -434.126277 -434.170419 30.439 -1621.352107 -1630.236379 -1639.126299 -1513.000755 32024 gdb_32025 CNc1ccnc(=O)o1 2.97560 1.406640 0.961050 7.5087 75.16 -0.2232 -0.0435 0.1796 1160.7198 0.112811 -454.009089 -454.000647 -453.999703 -454.043130 29.821 -1554.158443 -1562.192441 -1570.489365 -1452.134265 32025 gdb_32026 CNC1=CN=CC(=N)O1 2.86262 1.446020 0.968060 3.6293 83.00 -0.1936 -0.0452 0.1484 1173.0894 0.125087 -434.084551 -434.076139 -434.075195 -434.118117 30.510 -1589.240589 -1598.181964 -1607.071884 -1480.180779 32026 gdb_32027 CNc1cncc(=O)[nH]1 2.89617 1.360760 0.933010 6.6092 79.74 -0.1982 -0.0356 0.1626 1200.9968 0.126092 -434.120653 -434.112457 -434.111513 -434.153664 30.346 -1611.894918 -1620.971836 -1629.861756 -1502.486842 32027 gdb_32028 CNc1cncc(=O)o1 2.88395 1.433310 0.963860 5.5828 77.66 -0.2082 -0.0554 0.1527 1157.8958 0.112675 -453.991531 -453.983213 -453.982269 -454.025080 29.732 -1543.140640 -1551.252449 -1559.549373 -1440.807727 32028 gdb_32029 CNC1=NC=CC(=N)O1 3.72291 1.226580 0.928210 4.0085 79.81 -0.2088 -0.0277 0.1811 1220.7437 0.125611 -434.113775 -434.105324 -434.104380 -434.147620 30.350 -1607.578912 -1616.495814 -1625.385734 -1498.694177 32029 gdb_32030 CNc1[nH]c(=O)ccn1 3.81328 1.180310 0.906990 4.6238 77.21 -0.2170 -0.0222 0.1948 1235.0611 0.126624 -434.145569 -434.137289 -434.136345 -434.178710 30.192 -1627.529933 -1636.554140 -1645.444060 -1518.203432 32030 gdb_32031 CNc1nccc(=O)o1 3.78015 1.218530 0.926970 4.1181 74.33 -0.2268 -0.0401 0.1866 1202.3941 0.113502 -454.019619 -454.011340 -454.010396 -454.053586 29.284 -1560.766113 -1568.902394 -1577.199318 -1458.695499 32031 gdb_32032 CNC1=NC=NC(=N)O1 3.95523 1.229060 0.943280 4.5264 74.85 -0.2341 -0.0416 0.1925 1190.1970 0.114559 -450.173857 -450.165687 -450.164743 -450.207710 28.746 -1496.676736 -1504.880789 -1513.177713 -1394.174396 32032 gdb_32033 CNc1[nH]c(=O)ncn1 4.02555 1.179650 0.917610 7.1285 72.47 -0.2446 -0.0334 0.2112 1207.5453 0.114992 -450.204167 -450.195913 -450.194968 -450.238658 28.967 -1515.696534 -1523.847876 -1532.144172 -1413.594544 32033 gdb_32034 CNc1ncnc(=O)o1 3.99445 1.216940 0.938300 6.2617 69.38 -0.2583 -0.0536 0.2047 1174.5814 0.102078 -470.078217 -470.070172 -470.069227 -470.111783 28.032 -1448.932714 -1456.326652 -1464.029953 -1352.987843 32034 gdb_32035 COC1=CC=CC(=N)O1 2.81967 1.476690 0.975130 3.0907 79.85 -0.1959 -0.0310 0.1649 1161.7770 0.124628 -437.916695 -437.908597 -437.907652 -437.949726 29.981 -1644.784548 -1653.923589 -1662.812881 -1535.749211 32035 gdb_32036 COc1cccc(=O)[nH]1 2.85945 1.388810 0.940440 4.2365 77.58 -0.2004 -0.0227 0.1778 1190.2610 0.125760 -437.950021 -437.942142 -437.941198 -437.982685 29.656 -1665.696913 -1674.973378 -1683.863298 -1556.431280 32036 gdb_32037 COc1cccc(=O)o1 2.84334 1.469720 0.974870 3.3883 74.64 -0.2144 -0.0428 0.1716 1144.7869 0.112518 -457.824272 -457.816351 -457.815407 -457.857067 29.009 -1599.059222 -1607.420779 -1615.717703 -1496.613358 32037 gdb_32038 COC1=CC=NC(=N)O1 2.98491 1.473930 0.992910 3.5796 75.06 -0.2178 -0.0476 0.1703 1130.0581 0.113198 -453.973177 -453.965233 -453.964289 -454.006218 28.731 -1531.623340 -1539.969837 -1548.266761 -1428.971652 32038 gdb_32039 COc1ccnc(=O)[nH]1 3.02359 1.381680 0.954150 6.5074 72.61 -0.2248 -0.0387 0.1861 1159.8147 0.114091 -454.004159 -453.996412 -453.995468 -454.036765 28.551 -1551.064824 -1559.534940 -1567.831864 -1448.140170 32039 gdb_32040 COc1ccnc(=O)o1 3.01084 1.440800 0.980530 5.1627 69.96 -0.2417 -0.0590 0.1827 1123.1333 0.100399 -473.879689 -473.871687 -473.870743 -473.912706 28.426 -1485.229717 -1492.651266 -1500.355194 -1389.300533 32040 gdb_32041 COC1=CN=CC(=N)N1 2.90870 1.402350 0.951970 3.5570 80.29 -0.1928 -0.0379 0.1549 1181.9782 0.125944 -434.086651 -434.078667 -434.077723 -434.119504 29.845 -1590.558357 -1599.768307 -1608.658227 -1481.051134 32041 gdb_32042 COC1=CN=CC(=N)O1 2.89389 1.477950 0.984430 4.0480 76.57 -0.2112 -0.0551 0.1560 1136.4500 0.112662 -453.957465 -453.949453 -453.948509 -453.990593 29.023 -1521.763918 -1530.067745 -1538.364669 -1419.166824 32042 gdb_32043 COc1cncc(=O)[nH]1 2.93364 1.392690 0.950140 5.1509 74.49 -0.2137 -0.0468 0.1669 1163.9774 0.113767 -453.990133 -453.982357 -453.981412 -454.022804 28.722 -1542.263382 -1550.715301 -1559.011598 -1439.379517 32043 gdb_32044 COc1cncc(=O)o1 2.91440 1.474350 0.985170 3.4978 71.71 -0.2282 -0.0689 0.1593 1118.7021 0.100502 -473.862391 -473.854580 -473.853636 -473.895196 28.065 -1474.375066 -1481.916469 -1489.620397 -1378.312851 32044 gdb_32045 COC1=NC=CC(=N)N1 3.79102 1.226800 0.932310 2.2720 77.60 -0.2096 -0.0236 0.1860 1211.6543 0.126991 -434.118491 -434.110608 -434.109664 -434.151097 29.324 -1610.538244 -1619.811572 -1628.701492 -1500.876026 32045 gdb_32046 COC1=NC=CC(=N)O1 3.77988 1.264940 0.953470 3.0687 74.13 -0.2269 -0.0403 0.1866 1176.7739 0.113689 -453.984261 -453.976451 -453.975506 -454.016892 28.536 -1538.578649 -1547.009233 -1555.305529 -1435.669683 32046 gdb_32047 COc1[nH]c(=O)ccn1 3.83314 1.218120 0.929790 3.8132 71.83 -0.2343 -0.0325 0.2018 1192.2700 0.114712 -454.022071 -454.014357 -454.013413 -454.054579 28.291 -1562.304765 -1570.795589 -1579.092513 -1459.318615 32047 gdb_32048 COc1nccc(=O)o1 3.84173 1.256400 0.952470 4.1270 68.65 -0.2499 -0.0542 0.1957 1158.3878 0.101458 -473.888318 -473.880645 -473.879701 -473.920868 27.595 -1490.644492 -1498.272491 -1505.976419 -1394.422262 32048 gdb_32049 COC1=NC=NC(=N)N1 4.03047 1.228500 0.947150 4.0242 72.57 -0.2299 -0.0389 0.1911 1179.3505 0.115385 -450.177628 -450.169836 -450.168891 -450.210356 28.215 -1499.043072 -1507.484323 -1515.780620 -1395.834785 32049 gdb_32050 COC1=NC=NC(=N)O1 4.02973 1.269670 0.971410 4.0210 69.02 -0.2522 -0.0582 0.1940 1144.2903 0.102205 -470.041017 -470.033309 -470.032365 -470.073848 27.320 -1425.589379 -1433.194788 -1440.898716 -1329.183289 32050 gdb_32051 COc1[nH]c(=O)ncn1 4.05783 1.222850 0.945290 5.8341 66.84 -0.2636 -0.0485 0.2151 1160.1392 0.103031 -470.078368 -470.070742 -470.069798 -470.110994 27.211 -1449.027468 -1456.684332 -1464.388260 -1352.492738 32051 gdb_32052 COc1ncnc(=O)o1 4.06734 1.257410 0.966350 5.4999 63.69 -0.2836 -0.0710 0.2126 1128.7110 0.089638 -489.944718 -489.937077 -489.936133 -489.977496 26.661 -1377.431828 -1384.190728 -1391.301660 -1287.730044 32052 gdb_32053 OCC1=CC=CC(=N)O1 3.52288 1.163170 0.883390 2.7184 78.10 -0.2122 -0.0459 0.1663 1251.3761 0.125156 -437.914708 -437.906709 -437.905764 -437.947542 30.068 -1643.537687 -1652.738852 -1661.628144 -1534.378732 32053 gdb_32054 c1cc([nH]c(=O)c1)CO 3.60700 1.130060 0.865140 4.8228 76.45 -0.2099 -0.0333 0.1766 1263.8641 0.125750 -437.951428 -437.943250 -437.942306 -437.985092 30.039 -1666.579818 -1675.668658 -1684.558578 -1557.941695 32054 gdb_32055 c1cc(oc(=O)c1)CO 3.56793 1.158060 0.883200 3.8584 72.51 -0.2342 -0.0576 0.1766 1232.0299 0.112962 -457.819382 -457.811537 -457.810592 -457.852126 29.093 -1595.990703 -1604.399951 -1612.696247 -1493.512836 32055 gdb_32056 OCC1=CC=NC(=N)O1 3.74839 1.164740 0.897370 3.7700 73.21 -0.2319 -0.0658 0.1661 1220.0503 0.113374 -453.965797 -453.957852 -453.956908 -453.998967 29.002 -1526.992323 -1535.338193 -1543.635117 -1424.421585 32056 gdb_32057 c1cnc(=O)[nH]c1CO 3.81209 1.132870 0.878140 7.0312 71.58 -0.2323 -0.0524 0.1799 1231.7918 0.113953 -454.002541 -453.994478 -453.993534 -454.036145 28.975 -1550.049514 -1558.321338 -1566.618262 -1447.751114 32057 gdb_32058 c1cnc(=O)oc1CO 3.77351 1.156880 0.894150 5.1656 67.76 -0.2598 -0.0766 0.1832 1202.9519 0.100907 -473.869796 -473.861975 -473.861031 -473.902809 28.221 -1479.021770 -1486.556898 -1494.260826 -1383.090077 32058 gdb_32059 OCC1=CN=CC(=N)N1 3.63231 1.141820 0.878720 1.9799 78.59 -0.2062 -0.0524 0.1538 1254.9958 0.126482 -434.090666 -434.082690 -434.081746 -434.123512 29.953 -1593.077806 -1602.292776 -1611.182696 -1483.566190 32059 gdb_32060 OCC1=CN=CC(=N)O1 2.88289 1.365210 0.964900 1.3983 74.11 -0.2354 -0.0757 0.1597 1163.0375 0.113433 -453.953630 -453.945731 -453.944787 -453.986693 28.981 -1519.357421 -1527.732156 -1536.029080 -1416.719539 32060 gdb_32061 c1c([nH]c(=O)cn1)CO 3.69914 1.143780 0.878450 5.4651 72.91 -0.2249 -0.0555 0.1694 1232.4168 0.113785 -453.992023 -453.983930 -453.982986 -454.025904 29.133 -1543.449374 -1551.702373 -1559.999297 -1441.324795 32061 gdb_32062 c1c(oc(=O)cn1)CO 3.64949 1.172390 0.896280 2.7821 68.88 -0.2514 -0.0822 0.1692 1201.2262 0.101006 -473.858177 -473.850432 -473.849488 -473.890929 28.172 -1471.730743 -1479.313562 -1487.017490 -1375.635270 32062 gdb_32063 OCC1=NC=CC(=N)N1 3.78588 1.164600 0.895600 1.2571 76.81 -0.2243 -0.0459 0.1784 1233.8120 0.126837 -434.111490 -434.103637 -434.102692 -434.144341 29.454 -1606.145054 -1615.437207 -1624.326499 -1496.636575 32063 gdb_32064 OCC1=NC=CC(=N)O1 3.75028 1.195780 0.911800 0.5078 73.07 -0.2452 -0.0624 0.1828 1202.4833 0.113329 -453.977537 -453.969650 -453.968705 -454.010402 28.971 -1534.359279 -1542.741544 -1551.037841 -1431.597150 32064 gdb_32065 c1cnc([nH]c1=O)CO 3.82747 1.156260 0.892940 0.6467 71.12 -0.2523 -0.0546 0.1977 1214.5441 0.114533 -454.014497 -454.006800 -454.005855 -454.047271 28.443 -1557.552012 -1566.053504 -1574.349800 -1454.732779 32065 gdb_32066 c1cnc(oc1=O)CO 3.80135 1.189780 0.911280 2.2767 67.62 -0.2711 -0.0756 0.1956 1183.4064 0.101066 -473.880668 -473.872897 -473.871952 -473.913534 28.052 -1485.844048 -1493.410552 -1501.113852 -1389.820111 32066 gdb_32067 OCC1=NC=NC(=N)N1 4.01191 1.166700 0.908970 1.0248 71.76 -0.2440 -0.0641 0.1799 1202.1137 0.115048 -450.167799 -450.159993 -450.159049 -450.200923 28.451 -1492.875286 -1501.307752 -1509.604676 -1389.915492 32067 gdb_32068 OCC1=NC=NC(=N)O1 3.98332 1.200820 0.927970 1.5230 68.04 -0.2690 -0.0832 0.1858 1170.3989 0.101572 -470.030915 -470.023056 -470.022112 -470.064186 27.904 -1419.250283 -1426.760938 -1434.464866 -1323.120297 32068 gdb_32069 c1nc([nH]c(=O)n1)CO 4.03954 1.160800 0.906780 2.8366 66.13 -0.2777 -0.0739 0.2038 1183.1731 0.102635 -470.067771 -470.060107 -470.059163 -470.100822 27.491 -1442.377755 -1450.010774 -1457.714702 -1346.109716 32069 gdb_32070 c1nc(oc(=O)n1)CO 4.01552 1.191550 0.924140 2.3860 62.77 -0.2932 -0.0954 0.1977 1153.8211 0.088995 -489.933284 -489.925482 -489.924538 -489.966618 27.215 -1370.256890 -1376.914761 -1384.025693 -1280.904001 32070 gdb_32071 Cc1cccc(c1)CO 2.68638 1.229220 0.866550 1.3457 86.58 -0.2358 -0.0018 0.2340 1338.8963 0.160286 -385.961033 -385.952158 -385.951214 -385.995819 32.690 -1957.544446 -1968.862826 -1979.531734 -1830.118076 32071 gdb_32072 Cc1cc(ccn1)CO 2.84213 1.224570 0.873990 1.4878 82.04 -0.2480 -0.0216 0.2264 1308.8110 0.148643 -402.011831 -402.003142 -402.002198 -402.046131 31.651 -1840.816477 -1851.362393 -1861.438305 -1719.462511 32072 gdb_32073 Cc1cc(cnc1)CO 2.76790 1.229300 0.876830 1.4542 82.08 -0.2482 -0.0240 0.2242 1310.8427 0.148803 -402.008809 -402.000091 -401.999147 -402.043331 31.576 -1838.920145 -1849.447863 -1859.523775 -1717.705486 32073 gdb_32074 Cc1ccnc(c1)CO 2.75805 1.275400 0.881660 1.0971 82.34 -0.2438 -0.0140 0.2298 1299.7297 0.148287 -402.011847 -402.002956 -402.002012 -402.046648 31.904 -1840.826517 -1851.245676 -1861.321588 -1719.786933 32074 gdb_32075 Cc1cc(ncn1)CO 2.94460 1.262820 0.893580 2.4789 77.69 -0.2446 -0.0300 0.2146 1268.5863 0.136522 -418.066455 -418.057695 -418.056751 -418.101022 30.959 -1726.489357 -1736.101540 -1745.584456 -1611.680310 32075 gdb_32076 Cc1cccc(n1)CO 3.47724 1.133670 0.864100 0.3357 82.57 -0.2393 -0.0162 0.2231 1324.5745 0.148132 -402.013428 -402.004533 -402.003589 -402.048150 32.011 -1841.818609 -1852.235258 -1862.311170 -1720.729452 32076 gdb_32077 Cc1nccc(n1)CO 3.71226 1.130620 0.876070 2.2897 77.78 -0.2408 -0.0300 0.2107 1292.8585 0.136374 -418.066878 -418.058105 -418.057161 -418.101569 31.028 -1726.754793 -1736.358819 -1745.841735 -1612.023558 32077 gdb_32078 Cc1cncc(n1)CO 3.58055 1.144730 0.876850 2.0971 78.69 -0.2377 -0.0418 0.1959 1293.7379 0.136278 -418.057469 -418.048690 -418.047746 -418.092037 31.078 -1720.850561 -1730.450821 -1739.933737 -1606.042142 32078 gdb_32079 Cc1ccnc(n1)CO 3.69942 1.156120 0.890520 4.1691 78.05 -0.2516 -0.0455 0.2062 1276.5257 0.136634 -418.070868 -418.062310 -418.061366 -418.105398 30.619 -1729.258554 -1738.997494 -1748.480410 -1614.426290 32079 gdb_32080 Cc1ncnc(n1)CO 3.94549 1.154290 0.902970 2.1705 73.20 -0.2657 -0.0534 0.2123 1245.7645 0.124824 -434.126277 -434.117791 -434.116847 -434.160666 29.736 -1615.424029 -1624.318969 -1633.208889 -1506.880660 32080 gdb_32081 CCc1cccc(c1)C 2.88055 1.139580 0.879040 0.2932 94.22 -0.2305 0.0064 0.2369 1403.8861 0.183522 -350.040171 -350.030964 -350.030020 -350.075407 34.103 -2143.537486 -2156.425266 -2168.280166 -2003.278557 32081 gdb_32082 CCc1cccc(n1)C 2.71079 1.269220 0.925270 1.3444 90.03 -0.2414 -0.0175 0.2239 1328.2618 0.171820 -366.093711 -366.084651 -366.083706 -366.128796 33.140 -2028.530147 -2040.620990 -2051.882266 -1894.553837 32082 gdb_32083 CCc1cccc(c1)N 2.93757 1.149190 0.886160 1.4970 91.62 -0.1968 0.0101 0.2069 1363.7091 0.172910 -366.090998 -366.082214 -366.081270 -366.124844 33.970 -2026.827715 -2039.091751 -2050.353655 -1892.073922 32083 gdb_32084 CCc1cccc(c1)O 2.95140 1.149400 0.886450 1.4797 86.55 -0.2154 0.0029 0.2184 1339.4851 0.160600 -385.969410 -385.960933 -385.959988 -386.002945 32.622 -1962.801089 -1974.369217 -1985.037498 -1834.589705 32084 gdb_32085 CCc1cccc(n1)O 2.80065 1.282640 0.935640 1.0421 82.65 -0.2280 -0.0180 0.2100 1264.8048 0.149533 -402.033884 -402.025732 -402.024787 -402.067137 31.087 -1854.654933 -1865.537821 -1875.613106 -1732.643965 32085 gdb_32086 CCc1ccnc(c1)C 3.06349 1.133250 0.891550 2.1998 89.74 -0.2443 -0.0157 0.2286 1371.8789 0.171940 -366.091655 -366.082607 -366.081662 -366.126694 33.033 -2027.239988 -2039.338362 -2050.599638 -1893.234814 32086 gdb_32087 CCc1ccnc(n1)C 2.87165 1.261740 0.937760 1.7340 85.18 -0.2400 -0.0310 0.2090 1297.2736 0.160026 -382.147338 -382.138342 -382.137398 -382.182795 32.172 -1913.577400 -1924.819224 -1935.488132 -1786.211899 32087 gdb_32088 CCc1ccnc(n1)N 2.96202 1.272640 0.948820 0.8048 82.77 -0.2223 -0.0233 0.1989 1255.9411 0.149961 -398.210557 -398.202092 -398.201148 -398.244200 31.845 -1804.643720 -1815.329571 -1825.405483 -1682.517291 32088 gdb_32089 CCc1ccnc(c1)O 3.23017 1.133410 0.900060 1.5187 82.24 -0.2303 -0.0162 0.2141 1308.9089 0.149536 -402.031833 -402.023617 -402.022673 -402.065599 31.041 -1853.367912 -1864.210640 -1874.286552 -1731.678856 32089 gdb_32090 CCc1ccnc(n1)O 3.00041 1.270910 0.950290 2.1773 77.75 -0.2510 -0.0362 0.2147 1235.0170 0.138068 -418.088125 -418.080113 -418.079169 -418.121501 29.870 -1740.087477 -1750.169037 -1759.651953 -1624.531067 32090 gdb_32091 CCc1cc(cnc1)C 2.94533 1.150940 0.890870 2.4696 89.75 -0.2429 -0.0182 0.2247 1372.9404 0.172061 -366.088499 -366.079443 -366.078499 -366.123498 32.988 -2025.259570 -2037.352923 -2048.614827 -1891.229295 32091 gdb_32092 CCc1cncc(n1)C 2.77819 1.274460 0.933520 0.8386 86.07 -0.2384 -0.0431 0.1954 1301.9350 0.160000 -382.138854 -382.129921 -382.128977 -382.173737 32.190 -1908.253614 -1919.534971 -1930.203879 -1780.527922 32092 gdb_32093 CCc1cc(cnc1)N 2.99462 1.163150 0.898260 3.1066 87.47 -0.2089 -0.0111 0.1977 1332.4562 0.161431 -382.138693 -382.130072 -382.129128 -382.172257 32.844 -1908.152585 -1919.629725 -1930.298633 -1779.599209 32093 gdb_32094 CCc1cncc(n1)N 2.84582 1.288340 0.942740 1.9991 84.04 -0.2189 -0.0323 0.1866 1261.6823 0.149584 -398.196251 -398.187789 -398.186845 -398.229760 31.954 -1795.666577 -1806.354310 -1816.430222 -1673.456061 32094 gdb_32095 CCc1cc(cnc1)O 3.01334 1.161890 0.898060 3.5495 82.49 -0.2283 -0.0188 0.2094 1309.1889 0.149032 -402.015745 -402.007402 -402.006458 -402.049166 31.524 -1843.272547 -1854.035581 -1864.111493 -1721.367001 32095 gdb_32096 CCc1cncc(n1)O 2.87121 1.287080 0.944450 1.9322 78.99 -0.2408 -0.0429 0.1979 1238.7993 0.137602 -418.077091 -418.069035 -418.068091 -418.110328 30.166 -1733.163543 -1743.217492 -1752.700408 -1617.519909 32096 gdb_32097 CCc1cc(ccn1)C 3.21378 1.120380 0.889610 2.1545 90.01 -0.2448 -0.0154 0.2294 1375.6967 0.171988 -366.092037 -366.082983 -366.082039 -366.127195 33.020 -2027.479696 -2039.574305 -2050.836209 -1893.549196 32097 gdb_32098 CCc1nccc(n1)C 3.00630 1.226610 0.942490 1.8020 85.25 -0.2404 -0.0311 0.2092 1302.7024 0.160052 -382.147254 -382.138258 -382.137314 -382.183047 32.155 -1913.524690 -1924.766513 -1935.435421 -1786.370031 32098 gdb_32099 CCc1nccc(n1)N 3.01385 1.257270 0.956700 3.1032 82.76 -0.2314 -0.0140 0.2173 1256.4265 0.149856 -398.208247 -398.199748 -398.198804 -398.242075 31.914 -1803.194175 -1813.858690 -1823.934602 -1681.183835 32099 gdb_32100 CCc1cc(ccn1)O 3.31949 1.127390 0.895830 2.3991 82.37 -0.2452 -0.0042 0.2410 1311.1166 0.149235 -402.022894 -402.014632 -402.013688 -402.056295 31.363 -1847.758609 -1858.572471 -1868.648383 -1725.840513 32100 gdb_32101 CCc1nccc(n1)O 3.02083 1.261210 0.958430 0.9119 77.79 -0.2524 -0.0264 0.2260 1232.6825 0.137975 -418.088866 -418.080825 -418.079881 -418.122381 29.950 -1740.552461 -1750.615823 -1760.098739 -1625.083275 32101 gdb_32102 CCc1cc(ncn1)C 3.43228 1.117580 0.902700 2.3473 85.27 -0.2440 -0.0311 0.2129 1343.2623 0.160275 -382.146786 -382.137860 -382.136916 -382.181665 32.070 -1913.231015 -1924.516765 -1935.185673 -1785.502813 32102 gdb_32103 CCc1ncnc(n1)C 3.12606 1.237160 0.960460 0.7386 80.17 -0.2591 -0.0403 0.2188 1267.0360 0.148362 -398.203805 -398.194864 -398.193920 -398.239927 31.179 -1800.406780 -1810.793936 -1820.869848 -1679.835945 32103 gdb_32104 CCc1cc(ncn1)N 3.53011 1.129930 0.911160 3.2808 82.81 -0.2331 -0.0130 0.2201 1299.7491 0.150016 -398.207818 -398.199360 -398.198416 -398.241253 31.848 -1802.924973 -1813.615217 -1823.691129 -1680.668022 32104 gdb_32105 CCc1ncnc(n1)N 3.39663 1.216540 0.961060 2.1506 77.75 -0.2493 -0.0277 0.2216 1234.1120 0.138105 -414.271229 -414.262582 -414.261638 -414.305592 31.053 -1694.111775 -1703.794239 -1713.277155 -1578.814527 32105 gdb_32106 CCc1cc(ncn1)O 3.56507 1.129880 0.913400 1.0898 77.82 -0.2560 -0.0251 0.2310 1275.8656 0.138115 -418.088354 -418.080345 -418.079401 -418.121560 29.892 -1740.231177 -1750.314619 -1759.797535 -1624.568090 32106 gdb_32107 CCc1ncnc(n1)O 3.38199 1.222690 0.964500 2.0563 72.68 -0.2711 -0.0440 0.2272 1210.2543 0.126548 -434.146011 -434.138104 -434.137160 -434.179633 28.757 -1627.807292 -1637.065559 -1645.955479 -1518.782623 32107 gdb_32108 Cc1cccc(c1)NC 3.51891 1.091680 0.843870 1.6007 93.23 -0.1879 0.0153 0.2032 1400.8302 0.172213 -366.084163 -366.075042 -366.074098 -366.118573 34.071 -2022.538691 -2034.591256 -2045.853160 -1888.138813 32108 gdb_32109 CNc1cccc(c1)N 3.58492 1.101510 0.849910 1.4893 90.23 -0.1815 0.0214 0.2030 1359.6052 0.161645 -382.134863 -382.126174 -382.125230 -382.167776 33.915 -1905.749226 -1917.183695 -1927.852603 -1776.787341 32109 gdb_32110 CNc1cccc(c1)O 3.61379 1.101240 0.850440 0.9347 85.39 -0.1893 0.0157 0.2050 1335.4778 0.149181 -402.013899 -402.005449 -402.004504 -402.046685 32.714 -1842.114165 -1852.810056 -1862.885341 -1719.810151 32110 gdb_32111 CNc1cccc(n1)O 3.55527 1.175940 0.889790 2.4530 81.72 -0.1953 -0.0007 0.1946 1272.8996 0.138160 -418.085102 -418.076902 -418.075958 -418.117905 31.140 -1738.190517 -1748.154105 -1757.637021 -1622.274545 32111 gdb_32112 Cc1nccc(n1)NC 3.69083 1.158020 0.891240 3.4923 84.40 -0.2195 -0.0095 0.2100 1309.0426 0.148789 -398.202986 -398.193881 -398.192937 -398.238332 32.128 -1799.892850 -1810.177095 -1820.253007 -1678.835069 32112 gdb_32113 CNc1ccnc(c1)O 3.88901 1.101810 0.864040 3.2022 80.96 -0.2126 0.0032 0.2158 1300.8509 0.138204 -418.079842 -418.071586 -418.070641 -418.112704 31.184 -1734.889820 -1744.818267 -1754.300556 -1619.010871 32113 gdb_32114 CNc1ccnc(n1)O 3.85057 1.169880 0.902380 3.2885 76.60 -0.2207 -0.0117 0.2090 1242.8285 0.126905 -434.144617 -434.136530 -434.135586 -434.177705 29.800 -1626.932544 -1636.077860 -1644.967780 -1517.572786 32114 gdb_32115 Cc1cc(cnc1)NC 3.62737 1.103630 0.857060 3.4093 89.10 -0.2001 -0.0105 0.1897 1367.9417 0.160659 -382.131765 -382.122751 -382.121806 -382.166289 32.972 -1903.805203 -1915.035731 -1925.704012 -1775.854235 32115 gdb_32116 Cc1cncc(n1)NC 3.55605 1.172440 0.892480 2.3235 85.97 -0.2080 -0.0295 0.1785 1309.3956 0.148685 -398.190011 -398.181071 -398.180126 -398.224207 32.168 -1791.750921 -1802.138705 -1812.213989 -1669.971504 32116 gdb_32117 CNc1cc(cnc1)N 3.70246 1.113150 0.863090 3.4921 86.43 -0.1911 -0.0008 0.1903 1326.9831 0.150085 -398.181988 -398.173434 -398.172489 -398.214858 32.806 -1786.716416 -1797.346418 -1807.421703 -1664.104922 32117 gdb_32118 CNc1cncc(n1)N 3.63342 1.186200 0.900890 2.6256 83.55 -0.1936 -0.0161 0.1776 1267.1727 0.138249 -414.247118 -414.238622 -414.237677 -414.280183 31.940 -1678.981906 -1688.759123 -1698.241412 -1562.870150 32118 gdb_32119 CNc1cc(cnc1)O 3.73006 1.113120 0.863620 2.2129 81.53 -0.2000 -0.0074 0.1926 1302.9330 0.137648 -418.060396 -418.052096 -418.051151 -418.093132 31.547 -1722.687280 -1732.588117 -1742.070406 -1606.729264 32119 gdb_32120 CNc1cncc(n1)O 3.65843 1.186680 0.901860 3.6757 78.45 -0.2058 -0.0258 0.1800 1243.1039 0.126170 -434.128136 -434.119985 -434.119041 -434.161073 30.267 -1616.590568 -1625.695724 -1634.585644 -1507.136056 32120 gdb_32121 Cc1ccnc(n1)NC 3.67227 1.182230 0.904670 0.5579 84.84 -0.2105 -0.0204 0.1901 1296.5440 0.148797 -398.205407 -398.196245 -398.195301 -398.241091 32.091 -1801.412049 -1811.660526 -1821.736438 -1680.566366 32121 gdb_32122 CNc1nccc(n1)N 3.75634 1.196490 0.913540 2.0512 82.06 -0.2021 -0.0003 0.2018 1253.8333 0.138681 -414.265940 -414.257346 -414.256402 -414.299412 31.790 -1690.792880 -1700.508602 -1709.991518 -1574.936521 32122 gdb_32123 CNc1cc(ccn1)O 2.92449 1.285650 0.899300 3.0045 81.07 -0.2009 0.0055 0.2065 1255.3669 0.137816 -418.074481 -418.066177 -418.065233 -418.107430 31.384 -1731.525744 -1741.424071 -1750.906987 -1615.701388 32123 gdb_32124 CNc1nccc(n1)O 3.78344 1.197190 0.914930 1.6498 77.01 -0.2132 -0.0112 0.2021 1229.4082 0.126707 -434.147038 -434.138843 -434.137898 -434.180349 29.949 -1628.451743 -1637.529289 -1646.418581 -1519.231919 32124 gdb_32125 Cc1cc(ncn1)NC 3.01601 1.268170 0.902820 3.7184 84.03 -0.2211 -0.0098 0.2113 1286.7775 0.149059 -398.202363 -398.193352 -398.192408 -398.236954 32.026 -1799.501912 -1809.845143 -1819.921055 -1677.970361 32125 gdb_32126 Cc1ncnc(n1)NC 3.92101 1.180870 0.917960 2.4312 79.55 -0.2371 -0.0245 0.2127 1264.7499 0.137538 -414.266136 -414.257203 -414.256258 -414.301114 30.887 -1690.915872 -1700.418868 -1709.901157 -1576.004541 32126 gdb_32127 CNc1cc(ncn1)N 3.11292 1.277220 0.911350 3.7043 81.09 -0.2138 0.0084 0.2222 1246.5800 0.138681 -414.262469 -414.253844 -414.252900 -414.296403 31.789 -1688.614796 -1698.311065 -1707.793981 -1573.048346 32127 gdb_32128 CNc1ncnc(n1)N 4.00290 1.194810 0.925710 2.2964 77.18 -0.2274 -0.0068 0.2207 1223.6641 0.127406 -430.332122 -430.323579 -430.322634 -430.366249 30.534 -1583.718509 -1592.577054 -1601.466346 -1474.650543 32128 gdb_32129 CNc1cc(ncn1)O 3.14852 1.277850 0.914180 2.5057 76.33 -0.2229 -0.0022 0.2208 1223.1666 0.126832 -434.144111 -434.135967 -434.135023 -434.177334 29.896 -1626.615025 -1635.724573 -1644.614493 -1517.339980 32129 gdb_32130 CNc1ncnc(n1)O 4.07088 1.190670 0.926610 1.6344 72.30 -0.2400 -0.0212 0.2188 1202.3958 0.115736 -450.208938 -450.200999 -450.200055 -450.242507 28.332 -1518.690379 -1527.039386 -1535.336310 -1416.009827 32130 gdb_32131 Cc1cccc(c1)OC 3.54417 1.120510 0.860540 0.9075 88.05 -0.2122 0.0083 0.2205 1359.7534 0.160002 -385.958648 -385.949912 -385.948968 -385.992743 32.464 -1956.047837 -1967.453441 -1978.122349 -1828.187858 32131 gdb_32132 Cc1cccc(n1)OC 2.70711 1.420770 0.942680 0.5930 83.68 -0.2223 -0.0137 0.2086 1239.8556 0.148487 -402.021819 -402.013279 -402.012335 -402.055256 31.404 -1847.084037 -1857.723452 -1867.799364 -1725.188531 32132 gdb_32133 COc1cccc(c1)N 3.61164 1.131140 0.866820 1.0092 85.26 -0.1960 0.0150 0.2109 1318.5729 0.149375 -402.009692 -402.001369 -402.000425 -402.042371 32.363 -1839.474235 -1850.249820 -1860.325732 -1717.103077 32133 gdb_32134 COc1cccc(n1)N 2.78612 1.431230 0.951850 1.8176 81.22 -0.1983 0.0013 0.1996 1201.6910 0.138025 -418.078881 -418.070743 -418.069798 -418.111426 31.169 -1734.286784 -1744.289277 -1753.771566 -1618.208914 32134 gdb_32135 COc1cccc(c1)O 3.64133 1.131090 0.867780 1.7706 80.31 -0.2119 0.0078 0.2198 1294.3003 0.136940 -421.887876 -421.879828 -421.878883 -421.920391 31.068 -1775.304537 -1785.364134 -1794.846422 -1659.568032 32135 gdb_32136 COc1cccc(n1)O 2.81365 1.430520 0.954050 0.8261 76.26 -0.2144 -0.0082 0.2062 1178.6522 0.126004 -437.960614 -437.952852 -437.951908 -437.992945 29.455 -1672.344115 -1681.694000 -1690.583920 -1562.869523 32136 gdb_32137 Cc1cc(ccn1)OC 3.77314 1.120830 0.873600 2.6518 83.52 -0.2412 -0.0033 0.2379 1325.9610 0.148535 -402.011929 -402.003407 -402.002463 -402.045475 31.348 -1840.877973 -1851.528683 -1861.604595 -1719.050865 32137 gdb_32138 Cc1nccc(n1)OC 2.86417 1.410720 0.956440 1.5786 78.67 -0.2475 -0.0225 0.2250 1208.6760 0.136799 -418.077230 -418.068747 -418.067803 -418.110958 30.395 -1733.250767 -1743.036769 -1752.519685 -1617.915240 32138 gdb_32139 COc1ccnc(n1)N 2.97399 1.418750 0.966750 1.7261 76.16 -0.2182 -0.0089 0.2093 1169.6825 0.126633 -434.140286 -434.132267 -434.131323 -434.172803 30.090 -1624.214803 -1633.402789 -1642.292709 -1514.496737 32139 gdb_32140 COc1ccnc(c1)O 3.90786 1.134010 0.883900 2.5444 75.87 -0.2314 -0.0081 0.2233 1257.9334 0.126049 -437.951742 -437.944010 -437.943066 -437.984066 29.402 -1666.776856 -1676.145565 -1685.035485 -1557.297870 32140 gdb_32141 COc1ccnc(n1)O 2.97875 1.425250 0.969890 3.0605 71.09 -0.2417 -0.0219 0.2198 1146.6887 0.114698 -454.016957 -454.009373 -454.008429 -454.049231 28.172 -1559.095684 -1567.668084 -1575.965008 -1455.962697 32141 gdb_32142 Cc1cc(cnc1)OC 3.64892 1.133260 0.874200 1.7590 83.82 -0.2263 -0.0181 0.2082 1326.9896 0.148442 -402.005584 -401.996968 -401.996024 -402.039691 31.369 -1836.896428 -1847.488152 -1857.564064 -1715.421353 32142 gdb_32143 Cc1cncc(n1)OC 2.78183 1.420020 0.951270 2.0263 79.92 -0.2345 -0.0382 0.1964 1214.8257 0.136624 -418.065642 -418.057214 -418.056270 -418.099011 30.463 -1725.979192 -1735.799708 -1745.282624 -1610.418390 32143 gdb_32144 COc1cc(cnc1)N 3.72602 1.143520 0.880570 2.1902 81.33 -0.2065 -0.0080 0.1985 1286.0414 0.137796 -418.056153 -418.047966 -418.047022 -418.088783 31.260 -1720.024759 -1729.996505 -1739.479421 -1604.000228 32144 gdb_32145 COc1cncc(n1)N 2.86028 1.432980 0.961060 3.1617 77.76 -0.2091 -0.0241 0.1850 1176.0068 0.126073 -434.122446 -434.114396 -434.113452 -434.154994 30.276 -1613.020042 -1622.188576 -1631.078496 -1503.321429 32145 gdb_32146 COc1cc(cnc1)O 3.75331 1.143700 0.881510 0.5234 76.35 -0.2230 -0.0160 0.2070 1261.9458 0.125396 -437.933721 -437.925827 -437.924883 -437.966179 29.897 -1655.468516 -1664.735569 -1673.625489 -1546.073617 32146 gdb_32147 COc1cncc(n1)O 2.88558 1.432480 0.963080 3.0266 72.82 -0.2264 -0.0347 0.1917 1153.4910 0.114019 -454.002529 -453.994857 -453.993913 -454.034865 28.550 -1550.041984 -1558.559164 -1566.856088 -1446.947903 32147 gdb_32148 Cc1ccnc(c1)OC 3.78665 1.142180 0.887200 1.0696 83.87 -0.2248 -0.0105 0.2143 1313.0566 0.148573 -402.020140 -402.011550 -402.010605 -402.053831 31.339 -1846.030449 -1856.638489 -1866.713773 -1724.294331 32148 gdb_32149 Cc1ccnc(n1)OC 3.73031 1.216750 0.928080 1.7666 79.26 -0.2447 -0.0324 0.2122 1252.5499 0.136773 -418.076021 -418.067510 -418.066566 -418.110213 30.327 -1732.492108 -1742.260541 -1751.743457 -1617.447746 32149 gdb_32150 COc1cc(ccn1)N 3.86099 1.155050 0.894630 2.4300 81.02 -0.2202 0.0037 0.2240 1270.5517 0.138030 -418.073922 -418.065733 -418.064789 -418.106516 31.221 -1731.174967 -1741.145457 -1750.628373 -1615.127845 32150 gdb_32151 COc1nccc(n1)N 3.81621 1.233020 0.937780 2.4838 76.60 -0.2270 -0.0115 0.2155 1209.3837 0.126556 -434.137611 -434.129584 -434.128640 -434.170085 30.117 -1622.536216 -1631.719183 -1640.609103 -1512.791167 32151 gdb_32152 COc1cc(ccn1)O 3.88906 1.154540 0.895250 1.7474 76.17 -0.2283 -0.0053 0.2230 1247.0852 0.125676 -437.950537 -437.942645 -437.941701 -437.982977 29.769 -1666.020707 -1675.289015 -1684.178935 -1556.614513 32152 gdb_32153 COc1nccc(n1)O 3.84094 1.233370 0.939100 0.6213 71.60 -0.2442 -0.0236 0.2205 1185.6152 0.114686 -454.018094 -454.010533 -454.009589 -454.050299 28.134 -1559.809161 -1568.395995 -1576.692919 -1456.632877 32153 gdb_32154 Cc1cc(ncn1)OC 4.03095 1.145560 0.902060 1.5753 79.13 -0.2515 -0.0193 0.2323 1278.6880 0.137002 -418.076550 -418.068115 -418.067171 -418.109995 30.311 -1732.824060 -1742.640184 -1752.123100 -1617.310949 32154 gdb_32155 Cc1ncnc(n1)OC 3.98473 1.215620 0.942390 1.0625 74.17 -0.2628 -0.0383 0.2245 1220.7588 0.125289 -434.134561 -434.126205 -434.125260 -434.168332 29.278 -1620.622314 -1629.598830 -1638.488122 -1511.691144 32155 gdb_32156 COc1cc(ncn1)N 4.12679 1.160500 0.911360 2.0117 76.47 -0.2291 -0.0060 0.2231 1234.4524 0.126616 -434.136760 -434.128698 -434.127754 -434.169334 30.116 -1622.002206 -1631.163210 -1640.053130 -1512.319908 32156 gdb_32157 COc1ncnc(n1)N 4.07806 1.236800 0.954730 0.8267 71.44 -0.2498 -0.0208 0.2290 1174.7870 0.114901 -450.202064 -450.193878 -450.192934 -450.235038 29.193 -1514.376882 -1522.570895 -1530.867819 -1411.322962 32157 gdb_32158 COc1cc(ncn1)O 4.17407 1.160570 0.913300 0.6328 71.54 -0.2495 -0.0182 0.2313 1210.3491 0.114679 -454.017155 -454.009529 -454.008585 -454.049484 28.205 -1559.219930 -1567.765976 -1576.062900 -1456.121457 32158 gdb_32159 COc1ncnc(n1)O 4.15192 1.231540 0.955530 2.0244 66.56 -0.2718 -0.0370 0.2348 1154.2109 0.103369 -470.076613 -470.069195 -470.068251 -470.108809 26.895 -1447.926189 -1455.713576 -1463.417504 -1351.121631 32159 gdb_32160 c1cc(cc(c1)N)CO 2.74604 1.238990 0.873210 2.2780 83.99 -0.2008 0.0032 0.2040 1299.8497 0.149702 -402.012151 -402.003726 -402.002782 -402.045329 32.568 -1841.017280 -1851.728858 -1861.804770 -1718.959249 32160 gdb_32161 c1cnc(cc1CO)N 2.91936 1.236290 0.881620 0.7350 79.55 -0.2118 -0.0115 0.2003 1268.3445 0.138340 -418.069930 -418.061749 -418.060805 -418.102803 31.353 -1728.669951 -1738.645461 -1748.128377 -1612.797904 32161 gdb_32162 c1c(cncc1N)CO 2.83778 1.236190 0.884230 2.6711 79.85 -0.2132 -0.0176 0.1956 1271.9552 0.138164 -418.059334 -418.051044 -418.050099 -418.092499 31.457 -1722.020865 -1731.927978 -1741.410266 -1606.332051 32162 gdb_32163 c1c(ncnc1N)CO 3.03291 1.273140 0.902110 2.7723 75.16 -0.2305 -0.0103 0.2202 1227.7734 0.126272 -434.127860 -434.119561 -434.118616 -434.160987 30.744 -1616.417376 -1625.429660 -1634.318953 -1507.082090 32163 gdb_32164 c1cc(nc(c1)N)CO 3.55439 1.144220 0.870900 1.1690 80.17 -0.2063 -0.0073 0.1990 1283.6015 0.137812 -418.070712 -418.062313 -418.061368 -418.103990 31.706 -1729.160663 -1738.999376 -1748.481665 -1613.542757 32164 gdb_32165 c1cnc(nc1CO)N 3.79478 1.145950 0.885370 1.8920 75.32 -0.2213 -0.0227 0.1986 1248.8531 0.126194 -434.129794 -434.121490 -434.120546 -434.163052 30.733 -1617.630978 -1626.640125 -1635.530045 -1508.377896 32165 gdb_32166 c1c(nc(cn1)N)CO 3.65568 1.156670 0.884070 2.8333 76.57 -0.2179 -0.0314 0.1865 1252.3927 0.125849 -434.114526 -434.106203 -434.105259 -434.147840 30.840 -1608.050171 -1617.047395 -1625.937315 -1498.832229 32166 gdb_32167 c1cnc(nc1N)CO 3.78429 1.171740 0.899950 5.4582 75.52 -0.2439 -0.0272 0.2167 1232.2707 0.126399 -434.132867 -434.124784 -434.123840 -434.165686 30.422 -1619.559313 -1628.707140 -1637.597060 -1510.030755 32167 gdb_32168 c1nc(nc(n1)N)CO 4.03398 1.175150 0.915190 3.9671 70.48 -0.2553 -0.0418 0.2136 1198.3852 0.114577 -450.194554 -450.186299 -450.185355 -450.228002 29.537 -1509.664290 -1517.815004 -1526.111928 -1406.907808 32168 gdb_32169 c1cnc(nc1O)CN 2.81071 1.367830 0.930810 2.1020 73.47 -0.2381 -0.0284 0.2097 1201.7460 0.126995 -434.130774 -434.122705 -434.121761 -434.165593 29.592 -1618.245937 -1627.402548 -1636.292468 -1509.972397 32169 gdb_32170 c1nc(nc(n1)O)CN 3.01973 1.350510 0.943010 1.9250 68.50 -0.2448 -0.0457 0.1991 1174.1336 0.115590 -450.188477 -450.180608 -450.179664 -450.221970 28.378 -1505.850918 -1514.243850 -1522.540774 -1403.122674 32170 gdb_32171 c1cc(cc(c1)O)CO 2.77004 1.237680 0.873450 0.7114 78.95 -0.2202 -0.0036 0.2166 1276.6018 0.137398 -421.890703 -421.882595 -421.881651 -421.923650 31.160 -1777.078505 -1787.100451 -1796.583367 -1661.613084 32171 gdb_32172 c1cc(nc(c1)O)CO 3.58323 1.145070 0.872480 1.4963 75.14 -0.2267 -0.0170 0.2097 1258.3103 0.125807 -437.953200 -437.945189 -437.944245 -437.986220 29.981 -1667.691764 -1676.885398 -1685.775318 -1558.649525 32172 gdb_32173 c1cnc(cc1CO)O 3.89245 1.078090 0.849870 2.3723 74.85 -0.2288 -0.0176 0.2112 1284.2807 0.125826 -437.950390 -437.942320 -437.941376 -437.984106 29.898 -1665.928463 -1675.085075 -1683.974995 -1557.322971 32173 gdb_32174 c1cnc(nc1CO)O 3.86455 1.142740 0.886820 1.8930 70.28 -0.2500 -0.0355 0.2145 1226.4145 0.114329 -454.007620 -453.999796 -453.998852 -454.040460 28.760 -1553.236632 -1561.658430 -1569.955354 -1450.458816 32174 gdb_32175 c1c(cncc1O)CO 2.85788 1.236390 0.884210 2.2869 74.87 -0.2335 -0.0249 0.2086 1248.8713 0.125830 -437.936443 -437.928463 -437.927518 -437.969388 30.056 -1657.176595 -1666.389683 -1675.278975 -1548.087293 32175 gdb_32176 c1c(nc(cn1)O)CO 3.68070 1.157730 0.885570 3.2141 71.56 -0.2396 -0.0420 0.1976 1227.6417 0.113824 -453.995316 -453.987395 -453.986450 -454.028358 29.083 -1545.515761 -1553.876691 -1562.172988 -1442.864702 32176 gdb_32177 c1cnc(cc1O)CO 2.85185 1.283450 0.890020 2.0363 74.74 -0.2415 -0.0024 0.2390 1236.8128 0.125558 -437.943364 -437.935264 -437.934320 -437.976488 30.221 -1661.519585 -1670.657371 -1679.547291 -1552.542607 32177 gdb_32178 c1cnc(nc1O)CO 3.81095 1.170930 0.900700 3.0362 70.57 -0.2551 -0.0401 0.2150 1208.9323 0.114503 -454.012548 -454.004941 -454.003997 -454.045110 28.414 -1556.328997 -1564.886964 -1573.183888 -1453.376732 32178 gdb_32179 c1c(ncnc1O)CO 3.07254 1.272070 0.904680 1.3284 70.30 -0.2576 -0.0227 0.2349 1205.0828 0.114346 -454.007960 -454.000122 -453.999178 -454.040820 28.781 -1553.449985 -1561.862998 -1570.159922 -1450.684719 32179 gdb_32180 c1nc(nc(n1)O)CO 2.98585 1.398170 0.957890 0.7658 65.52 -0.2711 -0.0552 0.2158 1132.4705 0.102823 -470.067354 -470.059762 -470.058817 -470.100122 27.471 -1442.116083 -1449.794284 -1457.497584 -1345.670460 32180 gdb_32181 CCc1cccn1C=O 2.04915 1.645530 0.977290 2.7792 82.08 -0.2197 -0.0357 0.1840 1211.6198 0.148576 -402.013060 -402.004628 -402.003684 -402.046281 31.377 -1841.587685 -1852.294871 -1862.370783 -1719.556638 32181 gdb_32182 CCc1cncn1C=O 2.07101 1.641190 0.979510 3.6023 76.88 -0.2392 -0.0517 0.1875 1191.8447 0.137079 -418.068774 -418.060444 -418.059500 -418.102055 30.204 -1727.944550 -1737.826562 -1747.309478 -1612.328527 32182 gdb_32183 CCc1nccn1C=O 2.12036 1.635680 0.990570 1.6062 77.07 -0.2397 -0.0496 0.1901 1183.6280 0.137013 -418.072193 -418.063860 -418.062916 -418.105545 30.269 -1730.090004 -1739.970133 -1749.453049 -1614.518534 32183 gdb_32184 CNc1cccn1C=O 2.12339 1.668420 0.993560 3.6223 78.60 -0.2109 -0.0305 0.1804 1175.2587 0.137129 -418.051629 -418.043158 -418.042214 -418.085194 30.890 -1717.185909 -1726.979442 -1736.462358 -1601.748098 32184 gdb_32185 CNc1cncn1C=O 2.13678 1.671050 0.995960 4.0915 73.46 -0.2278 -0.0467 0.1811 1155.2358 0.125638 -434.106709 -434.098342 -434.097398 -434.140353 29.710 -1603.144933 -1612.114547 -1621.004467 -1494.134070 32185 gdb_32186 CNc1nccn1C=O 2.13577 1.733220 1.013210 2.2427 73.90 -0.2232 -0.0435 0.1797 1138.1717 0.125973 -434.113994 -434.105740 -434.104796 -434.147254 29.601 -1607.716336 -1616.756858 -1625.646778 -1498.464509 32186 gdb_32187 COc1cccn1C=O 2.60945 1.451570 0.938300 3.9296 75.11 -0.2047 -0.0277 0.1770 1194.8596 0.124709 -437.928931 -437.920697 -437.919753 -437.962078 29.948 -1652.462748 -1661.516448 -1670.406368 -1543.500203 32187 gdb_32188 COc1cncn1C=O 2.64890 1.447370 0.941580 4.2022 70.16 -0.2235 -0.0449 0.1786 1174.7702 0.113204 -453.983128 -453.975008 -453.974064 -454.016319 28.742 -1537.867682 -1546.103737 -1554.400661 -1435.310121 32188 gdb_32189 COc1nccn1C=O 2.76427 1.439910 0.952440 2.3185 70.42 -0.2257 -0.0394 0.1863 1165.5216 0.113381 -453.995092 -453.986983 -453.986038 -454.028244 28.705 -1545.375199 -1553.618158 -1561.914454 -1442.793166 32189 gdb_32190 c1cn(c(n1)CN)C=O 2.03922 1.787070 0.999490 2.4872 73.55 -0.2387 -0.0446 0.1941 1141.5702 0.126534 -434.115195 -434.107061 -434.106117 -434.148233 29.599 -1608.469974 -1617.585798 -1626.475718 -1499.078840 32190 gdb_32191 c1cc(n(c1)C=O)CO 2.66001 1.333070 0.892990 2.8898 74.91 -0.2198 -0.0374 0.1824 1226.2504 0.124637 -437.929785 -437.921357 -437.920412 -437.963386 30.278 -1652.998641 -1661.930604 -1670.819896 -1544.320984 32191 gdb_32192 c1c(n(cn1)C=O)CO 2.70733 1.329090 0.896450 4.3673 69.88 -0.2395 -0.0536 0.1859 1205.9778 0.113085 -453.984853 -453.976521 -453.975577 -454.018544 29.121 -1538.950135 -1547.053158 -1555.350082 -1436.706328 32192 gdb_32193 c1cn(c(n1)CO)C=O 2.03559 1.803700 1.000090 1.1902 69.73 -0.2465 -0.0529 0.1935 1118.8366 0.113812 -453.993423 -453.985434 -453.984490 -454.026404 28.808 -1544.327887 -1552.646146 -1560.943070 -1441.638549 32193 gdb_32194 Cc1ccccc1CO 2.42002 1.487560 0.931900 1.8669 85.97 -0.2284 0.0081 0.2365 1244.5724 0.160154 -385.957972 -385.949225 -385.948281 -385.991528 32.809 -1955.623641 -1967.022342 -1977.691250 -1827.425435 32194 gdb_32195 Cc1cccnc1CO 2.70964 1.456730 1.017100 1.8855 81.70 -0.2465 -0.0211 0.2254 1170.0873 0.149268 -402.009809 -402.001431 -402.000487 -402.042896 31.435 -1839.547654 -1850.288725 -1860.364637 -1717.432520 32195 gdb_32196 Cc1ccncc1CO 2.41953 1.521730 0.945120 4.0465 81.34 -0.2408 -0.0136 0.2272 1213.6031 0.148676 -402.006155 -401.997528 -401.996584 -402.039728 31.691 -1837.254736 -1847.839557 -1857.915470 -1715.444571 32196 gdb_32197 Cc1cnccc1CO 2.47940 1.485400 0.939720 3.9291 81.36 -0.2436 -0.0137 0.2300 1217.2898 0.148750 -402.007245 -401.998684 -401.997740 -402.040601 31.636 -1837.938720 -1848.564958 -1858.640870 -1715.992386 32197 gdb_32198 Cc1cncnc1CO 2.78363 1.457860 1.025780 1.3204 76.70 -0.2475 -0.0412 0.2063 1142.7224 0.137548 -418.060972 -418.052654 -418.051710 -418.094164 30.467 -1723.048725 -1732.938267 -1742.421183 -1607.376854 32198 gdb_32199 Cc1c(cccn1)CO 2.50352 1.499940 0.949010 2.5616 81.81 -0.2396 -0.0097 0.2298 1209.7753 0.148524 -402.009058 -402.000453 -401.999509 -402.042563 31.760 -1839.076394 -1849.675021 -1859.750933 -1717.223559 32199 gdb_32200 Cc1c(nccn1)CO 2.75361 1.486040 1.036010 0.7941 77.98 -0.2432 -0.0450 0.1982 1137.0649 0.137203 -418.056659 -418.048370 -418.047426 -418.089777 30.584 -1720.342279 -1730.250018 -1739.732934 -1604.623972 32200 gdb_32201 Cc1c(cncn1)CO 2.50873 1.530970 0.962110 4.0924 76.81 -0.2419 -0.0279 0.2139 1179.8346 0.136911 -418.060245 -418.051728 -418.050784 -418.093793 30.761 -1722.592526 -1732.357194 -1741.840110 -1607.144048 32201 gdb_32202 CCc1ccccc1C 2.50492 1.421470 0.985000 0.5061 93.20 -0.2302 0.0055 0.2357 1267.8874 0.183933 -350.037649 -350.028771 -350.027827 -350.071223 33.953 -2141.954908 -2155.049139 -2166.904039 -2000.653059 32202 gdb_32203 CCc1ccccc1N 2.63270 1.414410 0.992710 1.6043 90.63 -0.1968 0.0105 0.2073 1236.8734 0.173258 -366.089015 -366.080404 -366.079460 -366.121934 33.806 -2025.583364 -2037.955959 -2049.217863 -1890.247871 32203 gdb_32204 CCc1ccccc1O 2.68565 1.416880 1.001530 1.5819 85.89 -0.2144 0.0040 0.2185 1212.1358 0.160742 -385.968132 -385.959750 -385.958806 -386.000988 32.582 -1961.999132 -1973.626874 -1984.295782 -1833.361670 32204 gdb_32205 CCc1cccnc1C 2.55934 1.446320 1.004460 2.0391 89.01 -0.2412 -0.0136 0.2275 1233.0446 0.172226 -366.088517 -366.079744 -366.078800 -366.122135 32.943 -2025.270865 -2037.541803 -2048.803707 -1890.374000 32205 gdb_32206 CCc1cccnc1N 2.70106 1.439800 1.013550 2.0708 86.65 -0.2076 -0.0073 0.2004 1201.4058 0.161950 -382.146965 -382.138579 -382.137634 -382.179767 32.561 -1913.343339 -1924.967944 -1935.636224 -1784.311801 32206 gdb_32207 CCc1cccnc1O 2.78668 1.445280 1.026330 0.9344 82.08 -0.2274 -0.0159 0.2115 1174.3684 0.149819 -402.031361 -402.023289 -402.022345 -402.064142 30.933 -1853.071728 -1864.004817 -1874.080729 -1730.764576 32207 gdb_32208 CCc1ccncc1C 2.56511 1.422640 0.994530 2.7722 88.47 -0.2448 -0.0165 0.2283 1239.5958 0.172500 -366.087104 -366.078360 -366.077416 -366.120676 32.798 -2024.384195 -2036.673331 -2047.935235 -1889.458464 32208 gdb_32209 CCc1ccncc1N 2.69598 1.415750 1.002230 3.3354 86.09 -0.2098 -0.0105 0.1993 1208.9656 0.161766 -382.137666 -382.129184 -382.128240 -382.170591 32.639 -1907.508133 -1919.072497 -1929.741405 -1778.553779 32209 gdb_32210 CCc1ccncc1O 2.74987 1.418150 1.010900 3.8436 81.39 -0.2286 -0.0174 0.2112 1184.7426 0.149172 -402.015220 -402.006943 -402.005999 -402.048125 31.477 -1842.943105 -1853.747555 -1863.823467 -1720.713764 32210 gdb_32211 CCc1cnccc1C 2.53032 1.439200 0.996410 2.7205 88.50 -0.2447 -0.0151 0.2296 1238.4179 0.172439 -366.087048 -366.078275 -366.077331 -366.120660 32.833 -2024.349054 -2036.619993 -2047.881897 -1889.448424 32211 gdb_32212 CCc1cnccc1O 2.70970 1.434950 1.012470 2.9645 81.19 -0.2440 -0.0054 0.2386 1183.2688 0.149466 -402.018953 -402.010763 -402.009819 -402.051740 31.270 -1845.285596 -1856.144639 -1866.220551 -1722.982209 32212 gdb_32213 CCc1cncnc1C 2.58701 1.462540 1.015850 2.8927 83.92 -0.2431 -0.0300 0.2132 1204.5688 0.160575 -382.140889 -382.132175 -382.131231 -382.174617 31.957 -1909.530595 -1920.949376 -1931.618284 -1781.080130 32213 gdb_32214 CCc1cncnc1N 2.73560 1.456170 1.025400 3.8179 81.42 -0.2306 -0.0149 0.2157 1172.2996 0.150348 -398.202635 -398.194292 -398.193348 -398.235482 31.682 -1799.672594 -1810.435001 -1820.510913 -1677.046668 32214 gdb_32215 CCc1cncnc1O 2.81610 1.460750 1.036500 1.8105 77.07 -0.2543 -0.0264 0.2279 1146.9349 0.138354 -418.084851 -418.076904 -418.075960 -418.117615 29.792 -1738.033013 -1748.155360 -1757.638276 -1622.092567 32215 gdb_32216 CCc1c(cccn1)C 2.47934 1.491270 1.012210 1.9125 89.11 -0.2409 -0.0143 0.2266 1227.8127 0.172389 -366.088664 -366.079908 -366.078964 -366.122346 32.875 -2025.363109 -2037.644715 -2048.906619 -1890.506404 32216 gdb_32217 CCc1c(cccn1)N 2.62870 1.473710 1.021330 2.8597 86.87 -0.2075 -0.0096 0.1979 1196.3251 0.161523 -382.139574 -382.131055 -382.130111 -382.172626 32.801 -1908.705420 -1920.246566 -1930.915474 -1779.830760 32217 gdb_32218 CCc1c(cccn1)O 2.67638 1.474880 1.029050 1.1295 82.07 -0.2267 -0.0169 0.2097 1172.9437 0.149090 -402.018097 -402.009834 -402.008890 -402.051041 31.515 -1844.748448 -1855.561683 -1865.637595 -1722.543580 32218 gdb_32219 CCc1c(nccn1)C 2.53469 1.512450 1.030560 0.7956 85.35 -0.2389 -0.0391 0.1997 1195.1509 0.160304 -382.136367 -382.127676 -382.126732 -382.170178 32.039 -1906.692999 -1918.126213 -1928.795121 -1778.294618 32219 gdb_32220 CCc1c(nccn1)N 2.69777 1.497020 1.041700 1.9972 83.27 -0.2183 -0.0306 0.1876 1162.4769 0.149900 -398.194565 -398.186248 -398.185304 -398.227473 31.745 -1794.608597 -1805.387319 -1815.463231 -1672.020948 32220 gdb_32221 CCc1c(nccn1)O 2.76999 1.502220 1.053620 0.9767 78.76 -0.2392 -0.0402 0.1991 1137.1128 0.137763 -418.077114 -418.069116 -418.068172 -418.110072 30.075 -1733.177975 -1743.268320 -1752.751236 -1617.359267 32221 gdb_32222 CCc1c(cncn1)C 2.52046 1.497720 1.021030 2.7829 84.05 -0.2428 -0.0322 0.2107 1201.0850 0.160769 -382.141155 -382.132466 -382.131522 -382.175046 31.869 -1909.697512 -1921.131981 -1931.800889 -1781.349331 32222 gdb_32223 CCc1c(cncn1)N 2.68481 1.477380 1.031430 3.7449 81.98 -0.2225 -0.0277 0.1947 1168.8133 0.149892 -398.191215 -398.182787 -398.181842 -398.224322 31.775 -1792.506441 -1803.215510 -1813.290794 -1670.043667 32223 gdb_32224 CCc1c(cncn1)O 2.73063 1.478310 1.038470 3.1668 77.22 -0.2443 -0.0356 0.2087 1146.3505 0.137390 -418.068110 -418.059914 -418.058970 -418.101167 30.537 -1727.527884 -1737.493982 -1746.976898 -1611.771299 32224 gdb_32225 Cc1ccccc1NC 2.45714 1.511530 0.948430 1.8289 92.27 -0.1887 0.0147 0.2034 1258.6465 0.172799 -366.083225 -366.074510 -366.073566 -366.116176 33.751 -2021.950087 -2034.257421 -2045.519325 -1886.634674 32225 gdb_32226 CNc1ccccc1N 2.54257 1.518290 0.959880 1.6534 88.96 -0.1815 0.0223 0.2038 1223.4295 0.162595 -382.133846 -382.125548 -382.124604 -382.166333 32.821 -1905.111049 -1916.790874 -1927.459782 -1775.881845 32226 gdb_32227 CNc1ccccc1O 2.57223 1.513850 0.961370 1.3264 85.12 -0.1807 0.0196 0.2003 1206.0307 0.149315 -402.012857 -402.004434 -402.003490 -402.045559 32.610 -1841.460301 -1852.173135 -1862.249047 -1719.103576 32227 gdb_32228 Cc1c(cccn1)NC 2.53627 1.525270 0.965500 3.1653 88.36 -0.1989 -0.0046 0.1943 1224.8025 0.161039 -382.134070 -382.125461 -382.124516 -382.167033 32.762 -1905.251611 -1916.736281 -1927.404561 -1776.321102 32228 gdb_32229 CNc1cccnc1N 2.63592 1.531100 0.978070 2.6329 85.13 -0.1902 0.0025 0.1927 1189.2951 0.151238 -398.191447 -398.183366 -398.182422 -398.223806 31.587 -1792.652023 -1803.578838 -1813.654750 -1669.719873 32229 gdb_32230 CNc1cccnc1O 2.67575 1.525520 0.979880 1.9563 81.25 -0.1909 -0.0010 0.1899 1171.9869 0.138320 -418.075154 -418.067061 -418.066116 -418.107682 31.000 -1731.948058 -1741.978789 -1751.461078 -1615.859520 32230 gdb_32231 Cc1ccncc1NC 2.45576 1.545240 0.961240 3.6381 87.82 -0.2008 -0.0069 0.1940 1227.9963 0.161256 -382.131619 -382.123012 -382.122068 -382.164598 32.643 -1903.713586 -1915.199511 -1925.868419 -1774.793117 32231 gdb_32232 CNc1cnccc1O 2.57397 1.546390 0.974420 3.3819 80.75 -0.1949 0.0031 0.1980 1175.3071 0.138021 -418.062271 -418.054054 -418.053110 -418.094888 31.287 -1723.863859 -1733.816780 -1743.299696 -1607.831170 32232 gdb_32233 Cc1c(cncn1)NC 2.54136 1.555510 0.978140 4.1954 83.50 -0.2127 -0.0233 0.1894 1195.1321 0.149366 -398.185511 -398.176968 -398.176024 -398.218547 31.782 -1788.927130 -1799.564035 -1809.639947 -1666.419803 32233 gdb_32234 CNc1cncnc1N 2.87155 1.503880 1.053450 3.6076 78.99 -0.2149 -0.0142 0.2007 1123.4558 0.139650 -414.242835 -414.234831 -414.233886 -414.275313 30.464 -1676.294285 -1686.380237 -1695.862525 -1559.814182 32234 gdb_32235 CNc1cncnc1O 2.68397 1.554430 0.992620 3.1609 76.45 -0.2063 -0.0144 0.1920 1142.3994 0.126822 -434.127483 -434.119519 -434.118575 -434.160000 29.859 -1616.180805 -1625.403305 -1634.293225 -1506.462739 32235 gdb_32236 Cc1cccnc1NC 2.46820 1.586150 0.978380 2.1071 88.51 -0.1976 -0.0022 0.1954 1214.7823 0.161093 -382.142080 -382.133326 -382.132382 -382.175279 32.825 -1910.277958 -1921.671639 -1932.340547 -1781.495541 32236 gdb_32237 CNc1c(cccn1)N 2.55132 1.594460 0.990890 2.5313 85.48 -0.1891 0.0028 0.1919 1179.2536 0.150957 -398.191586 -398.183320 -398.182376 -398.224164 31.848 -1792.739247 -1803.549972 -1813.625884 -1669.944521 32237 gdb_32238 CNc1c(cccn1)O 2.58355 1.585720 0.989940 2.5433 81.74 -0.1886 0.0011 0.1897 1163.7043 0.137597 -418.070267 -418.061803 -418.060858 -418.103308 31.662 -1728.881421 -1738.679347 -1748.161635 -1613.114796 32238 gdb_32239 Cc1c(nccn1)NC 2.55367 1.592290 0.993730 2.3556 84.96 -0.2081 -0.0249 0.1831 1183.7425 0.149039 -398.190063 -398.181371 -398.180426 -398.223337 32.016 -1791.783551 -1802.326957 -1812.402242 -1669.425571 32239 gdb_32240 CNc1c(nccn1)N 2.65067 1.599560 1.007440 2.2739 81.92 -0.1993 -0.0184 0.1809 1147.9226 0.139253 -414.246599 -414.238504 -414.237560 -414.279098 30.834 -1678.656228 -1688.685077 -1698.167993 -1562.189303 32240 gdb_32241 CNc1c(nccn1)O 2.69279 1.590360 1.006930 1.6145 78.02 -0.2002 -0.0205 0.1797 1132.2538 0.126270 -434.129932 -434.121738 -434.120793 -434.162881 30.281 -1617.717574 -1626.795747 -1635.685040 -1508.270592 32241 gdb_32242 Cc1cncnc1NC 2.52296 1.583660 0.985230 4.0937 83.27 -0.2198 -0.0094 0.2104 1189.5874 0.149517 -398.198364 -398.189549 -398.188605 -398.231978 31.889 -1796.992503 -1807.458726 -1817.534638 -1674.847876 32242 gdb_32243 CNc1c(cncn1)N 2.60502 1.592150 0.998230 4.0120 80.45 -0.2074 -0.0073 0.2001 1154.3447 0.139269 -414.246364 -414.238079 -414.237135 -414.279162 30.921 -1678.508764 -1688.418386 -1697.901302 -1562.229464 32243 gdb_32244 CNc1c(cncn1)O 2.64484 1.583940 0.997170 3.6133 76.66 -0.2096 -0.0083 0.2013 1138.0683 0.126061 -434.125167 -434.116699 -434.115754 -434.158661 30.610 -1614.727494 -1623.633729 -1632.523022 -1505.622504 32244 gdb_32245 Cc1ccccc1OC 2.49642 1.557640 0.970800 1.2087 87.38 -0.2109 0.0085 0.2194 1219.2458 0.160302 -385.958696 -385.950172 -385.949228 -385.991762 32.336 -1956.077957 -1967.616593 -1978.285501 -1827.572272 32245 gdb_32246 COc1ccccc1N 2.57594 1.559530 0.978410 1.6156 84.66 -0.1863 0.0183 0.2046 1188.2205 0.149598 -402.008700 -402.000443 -401.999499 -402.041296 32.188 -1838.851746 -1849.668746 -1859.744658 -1716.428505 32246 gdb_32247 COc1ccccc1O 2.62113 1.557400 0.983050 2.5577 79.62 -0.2031 0.0118 0.2149 1166.0707 0.137358 -421.888615 -421.880643 -421.879698 -421.921144 30.746 -1775.768266 -1785.875554 -1795.357842 -1660.040547 32247 gdb_32248 Cc1c(cccn1)OC 2.56971 1.575410 0.988730 3.1781 83.46 -0.2218 -0.0115 0.2103 1185.6037 0.148511 -402.008269 -401.999851 -401.998907 -402.041384 31.340 -1838.581290 -1849.297261 -1859.373173 -1716.483726 32248 gdb_32249 COc1cccnc1N 2.67140 1.573970 0.997410 2.9245 80.81 -0.1952 0.0002 0.1954 1154.1136 0.138201 -418.065608 -418.057564 -418.056620 -418.098049 31.028 -1725.957857 -1736.019336 -1745.502252 -1609.814726 32249 gdb_32250 COc1cccnc1O 2.68112 1.577550 0.999500 2.2005 76.38 -0.2118 -0.0091 0.2026 1137.0233 0.126047 -437.943445 -437.935744 -437.934800 -437.975697 29.362 -1661.570413 -1670.958576 -1679.848496 -1552.046248 32250 gdb_32251 Cc1cnccc1OC 2.55313 1.557370 0.979170 3.2803 82.61 -0.2369 -0.0030 0.2340 1192.1549 0.148944 -402.009670 -402.001285 -402.000341 -402.042689 31.143 -1839.460430 -1850.197109 -1860.273021 -1717.302625 32251 gdb_32252 COc1ccncc1N 2.63945 1.559120 0.987240 3.6720 80.16 -0.2010 0.0030 0.2041 1160.8691 0.138208 -418.058531 -418.050426 -418.049481 -418.091031 30.989 -1721.516976 -1731.540177 -1741.022465 -1605.410868 32252 gdb_32253 COc1ccncc1O 2.68376 1.556880 0.991530 4.5408 75.20 -0.2209 -0.0050 0.2160 1139.3513 0.125911 -437.936793 -437.928963 -437.928019 -437.969196 29.601 -1657.396224 -1666.703437 -1675.593357 -1547.966812 32253 gdb_32254 Cc1ccncc1OC 2.49538 1.592510 0.984070 2.2105 82.89 -0.2261 -0.0136 0.2124 1188.8342 0.148791 -402.006514 -401.998103 -401.997159 -402.039635 31.203 -1837.480011 -1848.200375 -1858.276287 -1715.386213 32254 gdb_32255 COc1cnccc1O 2.62773 1.590540 0.997110 2.9405 75.06 -0.2258 -0.0041 0.2217 1135.1620 0.126090 -437.937703 -437.929920 -437.928976 -437.970152 29.415 -1657.967257 -1667.303963 -1676.193883 -1548.566710 32255 gdb_32256 Cc1c(cncn1)OC 2.57400 1.607110 1.001780 3.2538 78.55 -0.2398 -0.0305 0.2092 1156.2096 0.136887 -418.059122 -418.050781 -418.049837 -418.092339 30.326 -1721.887834 -1731.762943 -1741.245859 -1606.231650 32256 gdb_32257 COc1cncnc1N 2.68609 1.604180 1.011230 3.8811 75.67 -0.2160 -0.0100 0.2060 1123.7851 0.126641 -434.119897 -434.111895 -434.110951 -434.152384 30.107 -1611.420522 -1620.619176 -1629.509096 -1501.683630 32257 gdb_32258 COc1cncnc1O 2.68969 1.608390 1.013010 1.8726 71.53 -0.2326 -0.0224 0.2102 1107.4055 0.114596 -453.995686 -453.988118 -453.987174 -454.027919 28.207 -1545.747940 -1554.330380 -1562.627304 -1442.589225 32258 gdb_32259 Cc1cccnc1OC 2.50040 1.642320 1.003590 0.6559 83.40 -0.2218 -0.0104 0.2114 1174.4793 0.148805 -402.019828 -402.011372 -402.010428 -402.052949 31.237 -1845.834666 -1856.526792 -1866.602704 -1723.740868 32259 gdb_32260 COc1c(cccn1)N 2.58425 1.644000 1.012110 1.7818 81.03 -0.1954 -0.0015 0.1939 1142.8503 0.138153 -418.069694 -418.061541 -418.060597 -418.102239 31.071 -1728.521859 -1738.514940 -1747.997856 -1612.443989 32260 gdb_32261 COc1c(cccn1)O 2.62421 1.641450 1.016260 0.8278 75.88 -0.2132 -0.0094 0.2038 1121.3492 0.125942 -437.948787 -437.940923 -437.939979 -437.981240 29.600 -1664.922567 -1674.208445 -1683.098365 -1555.524530 32261 gdb_32262 Cc1c(nccn1)OC 2.58018 1.652200 1.019990 1.4274 79.82 -0.2335 -0.0341 0.1994 1143.5384 0.136740 -418.066352 -418.057990 -418.057046 -418.099501 30.391 -1726.424724 -1736.286655 -1745.769571 -1610.725869 32262 gdb_32263 COc1c(nccn1)N 2.68718 1.650370 1.029690 1.8750 77.35 -0.2058 -0.0209 0.1849 1111.3362 0.126377 -434.124049 -434.116044 -434.115100 -434.156518 30.158 -1614.025939 -1623.222711 -1632.112631 -1504.277752 32263 gdb_32264 COc1c(nccn1)O 2.69771 1.651240 1.030930 0.4965 72.96 -0.2233 -0.0311 0.1923 1095.1801 0.114176 -454.000440 -453.992783 -453.991839 -454.032740 28.465 -1548.731118 -1557.257710 -1565.554634 -1445.614446 32264 gdb_32265 Cc1cncnc1OC 2.55048 1.644010 1.012230 2.2894 78.33 -0.2472 -0.0202 0.2270 1148.3095 0.137344 -418.073622 -418.065284 -418.064339 -418.106700 30.159 -1730.986714 -1740.863706 -1750.345994 -1615.243307 32265 gdb_32266 COc1c(cncn1)N 2.64060 1.645830 1.021340 3.1714 76.21 -0.2117 -0.0138 0.1979 1116.2524 0.126571 -434.122412 -434.114353 -434.113409 -434.154969 30.028 -1612.998707 -1622.161593 -1631.051513 -1503.305741 32266 gdb_32267 COc1c(cncn1)O 2.67927 1.643070 1.025050 3.1697 71.16 -0.2328 -0.0225 0.2103 1095.4004 0.114312 -453.999789 -453.992007 -453.991063 -454.032246 28.609 -1548.322609 -1556.770763 -1565.067687 -1445.304457 32267 gdb_32268 c1ccc(c(c1)CO)N 2.47943 1.477830 0.938790 1.8297 82.97 -0.2033 0.0073 0.2105 1214.8198 0.150020 -402.010063 -402.001781 -402.000837 -402.042763 32.310 -1839.707041 -1850.508353 -1860.584265 -1717.349061 32268 gdb_32269 c1cc(c(nc1)CO)N 2.93418 1.449590 1.019980 2.4632 79.73 -0.2088 -0.0163 0.1925 1137.6425 0.138934 -418.065346 -418.057497 -418.056553 -418.097513 30.791 -1725.793450 -1735.977293 -1745.460209 -1609.478381 32269 gdb_32270 c1cncc(c1CO)N 2.54534 1.473340 0.945640 2.6351 78.56 -0.2161 -0.0140 0.2022 1188.5554 0.138401 -418.058340 -418.050177 -418.049233 -418.091026 31.202 -1721.397122 -1731.383927 -1740.866843 -1605.407730 32270 gdb_32271 c1c(c(ncn1)CO)N 3.01574 1.451660 1.028000 2.6985 74.93 -0.2223 -0.0351 0.1872 1110.7198 0.127186 -434.115821 -434.108050 -434.107105 -434.148031 29.837 -1608.862795 -1618.206404 -1627.095696 -1498.952084 32271 gdb_32272 c1cc(c(nc1)N)CO 2.58173 1.483820 0.955600 0.8317 78.98 -0.2143 -0.0109 0.2034 1181.1169 0.138655 -418.067858 -418.059787 -418.058843 -418.100457 31.083 -1727.369752 -1737.414289 -1746.897205 -1611.325768 32272 gdb_32273 c1cnc(c(n1)CO)N 2.99407 1.483030 1.040290 1.3012 76.10 -0.2201 -0.0364 0.1837 1103.2035 0.127164 -434.119812 -434.112103 -434.111159 -434.151949 29.788 -1611.367183 -1620.749698 -1629.639618 -1501.410664 32273 gdb_32274 c1c(c(ncn1)N)CO 2.60857 1.526920 0.969640 4.9435 74.28 -0.2331 -0.0129 0.2202 1148.6036 0.126623 -434.120964 -434.112781 -434.111836 -434.153905 30.384 -1612.090074 -1621.175149 -1630.064442 -1502.638071 32274 gdb_32275 [NH3+]CC1=NC=NC=C1[O-] 3.14782 1.454680 1.027450 4.4091 74.08 -0.2312 -0.0323 0.1989 1109.8177 0.127903 -434.120371 -434.112954 -434.112010 -434.152352 28.442 -1611.717961 -1621.283708 -1630.173628 -1501.663550 32275 gdb_32276 c1ccc(c(c1)CO)O 2.53013 1.491810 0.943950 1.7820 78.77 -0.2136 0.0081 0.2217 1191.4125 0.137024 -421.888923 -421.880646 -421.879702 -421.921948 31.443 -1775.961539 -1785.877436 -1795.360352 -1660.545064 32276 gdb_32277 c1cc(c(nc1)O)CO 2.63787 1.500410 0.962110 1.2527 74.69 -0.2264 -0.0127 0.2138 1156.8510 0.126066 -437.951206 -437.943243 -437.942299 -437.984060 29.815 -1666.440511 -1675.664266 -1684.554186 -1557.294105 32277 gdb_32278 c1cncc(c1CO)O 2.59475 1.489360 0.951810 3.0879 74.40 -0.2293 -0.0141 0.2152 1164.4515 0.125495 -437.936807 -437.928690 -437.927745 -437.969742 30.250 -1657.405009 -1666.532127 -1675.421420 -1548.309432 32278 gdb_32279 c1cncc(c1O)CO 2.53218 1.524910 0.957400 3.9097 74.25 -0.2406 -0.0022 0.2384 1160.4720 0.125720 -437.938432 -437.930326 -437.929382 -437.971469 30.148 -1658.424711 -1667.558732 -1676.448652 -1549.393140 32279 gdb_32280 c1c(c(ncn1)O)CO 2.64667 1.529670 0.975260 3.1144 69.81 -0.2525 -0.0236 0.2290 1127.1245 0.114581 -454.003592 -453.995747 -453.994803 -454.036476 28.680 -1550.709026 -1559.117647 -1567.414571 -1447.958820 32280 gdb_32281 c1cc(c(nc1)CO)O 3.06174 1.452930 1.019590 1.0171 74.72 -0.2271 -0.0229 0.2042 1115.2812 0.126863 -437.946128 -437.938679 -437.937735 -437.978070 28.962 -1663.254020 -1672.800315 -1681.690235 -1553.535326 32281 gdb_32282 c1cnc(c(n1)CO)O 2.65291 1.568250 0.991640 2.9485 71.72 -0.2461 -0.0515 0.1945 1112.6843 0.114240 -454.000289 -453.992666 -453.991722 -454.032744 28.556 -1548.636364 -1557.184291 -1565.481215 -1445.616956 32282 gdb_32283 c1c(c(ncn1)CO)O 3.15098 1.454660 1.025960 2.5620 69.91 -0.2424 -0.0417 0.2008 1089.3836 0.115084 -453.995285 -453.987909 -453.986965 -454.027297 28.019 -1545.496309 -1554.199231 -1562.496155 -1442.198915 32283 gdb_32284 CCc1ccc[nH]c1=O 2.83414 1.419510 1.017720 3.5596 83.25 -0.2107 -0.0324 0.1783 1181.4845 0.149934 -402.033385 -402.025264 -402.024320 -402.066188 31.033 -1854.341806 -1865.244147 -1875.320059 -1732.048459 32284 gdb_32285 CCC1=CC=COC1=N 2.83184 1.421940 1.020060 2.7553 84.54 -0.2090 -0.0416 0.1673 1181.8189 0.148887 -401.991947 -401.983733 -401.982789 -402.024878 31.293 -1828.339088 -1839.183071 -1849.258983 -1706.126062 32285 gdb_32286 CCc1cccoc1=O 2.88104 1.427380 1.027620 3.9843 79.15 -0.2307 -0.0530 0.1776 1159.9425 0.136667 -421.896509 -421.888435 -421.887491 -421.929398 30.293 -1780.721822 -1790.765104 -1800.248020 -1665.220006 32286 gdb_32287 CCc1cnc[nH]c1=O 2.86033 1.435640 1.027850 1.6796 78.05 -0.2370 -0.0428 0.1943 1153.7482 0.138468 -418.088704 -418.080716 -418.079772 -418.121503 29.837 -1740.450805 -1750.547425 -1760.030341 -1624.532322 32287 gdb_32288 CCC1=CN=COC1=N 2.85882 1.438380 1.030520 0.7102 79.26 -0.2331 -0.0525 0.1805 1153.9328 0.137391 -418.050320 -418.042226 -418.041282 -418.083230 30.190 -1716.364499 -1726.394603 -1735.877519 -1600.515670 32288 gdb_32289 CCc1cncoc1=O 2.90915 1.442320 1.037320 2.0593 73.95 -0.2572 -0.0647 0.1925 1132.9285 0.125132 -437.953771 -437.945800 -437.944856 -437.986676 29.232 -1668.050071 -1677.268806 -1686.158726 -1558.935669 32289 gdb_32290 CCc1c(=O)[nH]ccn1 2.66467 1.501190 0.971540 3.2310 79.51 -0.2246 -0.0497 0.1749 1185.9868 0.137509 -418.078329 -418.070199 -418.069255 -418.111560 30.339 -1733.940399 -1743.947912 -1753.430828 -1618.293000 32290 gdb_32291 CCC1=NC=COC1=N 2.72372 1.490290 0.974630 1.9668 80.37 -0.2271 -0.0590 0.1681 1185.3582 0.136498 -418.038530 -418.030316 -418.029372 -418.071798 30.572 -1708.966168 -1718.920971 -1728.403887 -1593.341987 32291 gdb_32292 CCc1c(=O)occn1 2.74062 1.495420 0.979010 2.4951 75.24 -0.2475 -0.0726 0.1749 1165.3165 0.124277 -437.940421 -437.932355 -437.931411 -437.973656 29.577 -1659.672826 -1668.831948 -1677.721868 -1550.765502 32292 gdb_32293 CNc1ccc[nH]c1=O 2.73308 1.496140 0.973530 2.2167 83.15 -0.1785 -0.0105 0.1680 1177.6023 0.138403 -418.082880 -418.074640 -418.073696 -418.115883 31.031 -1736.796192 -1746.734680 -1756.217596 -1621.005722 32293 gdb_32294 CNC1=CC=COC1=N 3.06315 1.439300 1.006040 2.4975 84.92 -0.1848 -0.0302 0.1546 1156.5470 0.137638 -418.031008 -418.022824 -418.021880 -418.063931 30.924 -1704.246046 -1714.219674 -1723.702590 -1588.405374 32294 gdb_32295 CNc1cccoc1=O 3.13071 1.448890 1.014760 4.0317 79.61 -0.1979 -0.0411 0.1568 1132.8049 0.125453 -437.936283 -437.928239 -437.927295 -437.969146 29.933 -1657.076194 -1666.249121 -1675.139041 -1547.935436 32295 gdb_32296 CNc1cnc[nH]c1=O 2.73753 1.524820 0.986300 0.3950 78.39 -0.1951 -0.0215 0.1736 1147.7333 0.126918 -434.136530 -434.128451 -434.127507 -434.169423 29.829 -1621.857879 -1631.008215 -1639.898135 -1512.375756 32296 gdb_32297 CNC1=CN=COC1=N 2.78596 1.521110 0.990340 1.1932 79.58 -0.1960 -0.0310 0.1649 1145.8025 0.125701 -434.099664 -434.091381 -434.090437 -434.133032 30.268 -1598.724132 -1607.746456 -1616.636376 -1489.540076 32297 gdb_32298 CNc1cncoc1=O 2.80768 1.525380 0.995130 2.6581 74.24 -0.2098 -0.0443 0.1655 1126.0029 0.113593 -454.001446 -453.993362 -453.992418 -454.034508 29.205 -1549.362392 -1557.621038 -1565.917962 -1446.723882 32298 gdb_32299 CNc1c(=O)[nH]ccn1 2.74069 1.564670 1.002250 1.1999 78.73 -0.1936 -0.0249 0.1687 1136.0450 0.126694 -434.138178 -434.129909 -434.128965 -434.171840 30.087 -1622.892014 -1631.923123 -1640.813043 -1513.892445 32299 gdb_32300 CNC1=NC=COC1=N 2.79545 1.558300 1.006820 0.1096 79.49 -0.1985 -0.0347 0.1638 1133.9215 0.125757 -434.099702 -434.091386 -434.090442 -434.133344 30.222 -1598.747977 -1607.749594 -1616.639514 -1489.735859 32300 gdb_32301 CNc1c(=O)occn1 2.81351 1.563720 1.011430 2.0077 74.41 -0.2116 -0.0487 0.1629 1114.2290 0.113596 -454.000508 -453.992353 -453.991408 -454.034011 29.217 -1548.773788 -1556.987881 -1565.284177 -1446.412010 32301 gdb_32302 COc1ccc[nH]c1=O 2.70504 1.547390 0.990530 4.0408 77.30 -0.1987 -0.0215 0.1772 1145.0793 0.126214 -437.945227 -437.937481 -437.936536 -437.977533 29.447 -1662.688634 -1672.048559 -1680.937851 -1553.198354 32302 gdb_32303 COC1=CC=COC1=N 2.75938 1.542470 0.995680 3.4827 78.61 -0.1990 -0.0308 0.1682 1142.4745 0.125101 -437.904215 -437.896358 -437.895414 -437.936718 29.686 -1636.953235 -1646.243506 -1655.133426 -1527.586574 32303 gdb_32304 COc1cccoc1=O 2.77955 1.547560 1.000420 5.0459 73.15 -0.2170 -0.0431 0.1739 1122.5288 0.112982 -457.808380 -457.800692 -457.799748 -457.840760 28.651 -1589.086849 -1597.594616 -1605.891540 -1486.380568 32304 gdb_32305 COC1=CN=CNC1=N 2.68849 1.578820 1.001030 1.7029 78.03 -0.2021 -0.0223 0.1798 1134.2065 0.126710 -434.091526 -434.083743 -434.082799 -434.123891 29.432 -1593.617464 -1602.953543 -1611.843463 -1483.804016 32305 gdb_32306 COc1cnc[nH]c1=O 2.70961 1.578770 1.003920 1.9848 72.44 -0.2211 -0.0324 0.1887 1115.2255 0.114754 -453.999470 -453.991877 -453.990932 -454.031739 28.221 -1548.122434 -1556.689187 -1564.985483 -1444.986310 32306 gdb_32307 COC1=CN=COC1=N 2.76376 1.573920 1.009280 1.5429 73.68 -0.2206 -0.0423 0.1784 1112.6592 0.113624 -453.961527 -453.953811 -453.952866 -453.993980 28.556 -1524.312860 -1532.802429 -1541.098726 -1421.292197 32307 gdb_32308 COc1cncoc1=O 2.78416 1.578260 1.013780 3.3479 68.28 -0.2391 -0.0553 0.1837 1093.1325 0.101453 -473.864532 -473.856968 -473.856023 -473.896891 27.564 -1475.718563 -1483.414961 -1491.118261 -1379.376479 32308 gdb_32309 COC1=NC=CNC1=N 2.70412 1.620360 1.019710 3.1794 78.88 -0.1953 -0.0266 0.1686 1121.2837 0.126252 -434.095224 -434.087291 -434.086347 -434.127751 29.852 -1595.937992 -1605.179945 -1614.069865 -1486.226201 32309 gdb_32310 COc1c(=O)[nH]ccn1 2.72040 1.620550 1.022090 3.2572 73.33 -0.2140 -0.0377 0.1763 1102.6796 0.114427 -454.002597 -453.994891 -453.993947 -454.034971 28.562 -1550.084654 -1558.580499 -1566.877423 -1447.014419 32310 gdb_32311 COC1=NC=COC1=N 2.78603 1.611620 1.027600 2.1371 74.22 -0.2178 -0.0470 0.1708 1100.1517 0.113362 -453.963265 -453.955447 -453.954503 -453.995897 28.738 -1525.403470 -1533.829034 -1542.125958 -1422.495132 32311 gdb_32312 COc1c(=O)occn1 2.80080 1.617530 1.032020 3.4688 69.03 -0.2351 -0.0611 0.1740 1080.7829 0.101239 -473.864863 -473.857221 -473.856277 -473.897329 27.734 -1475.926268 -1483.573721 -1491.277649 -1379.651328 32312 gdb_32313 c1cc(c(=O)[nH]c1)CO 2.66573 1.472960 0.954310 2.2831 75.80 -0.2103 -0.0298 0.1805 1164.3308 0.126221 -437.954050 -437.946061 -437.945117 -437.986855 29.870 -1668.225146 -1677.432586 -1686.322506 -1559.047993 32313 gdb_32314 OCC1=CC=COC1=N 2.71972 1.465510 0.957960 1.5373 77.19 -0.2090 -0.0393 0.1697 1162.8248 0.125143 -437.913233 -437.905150 -437.904206 -437.946109 30.159 -1642.612112 -1651.760565 -1660.650485 -1533.479511 32314 gdb_32315 c1cc(c(=O)oc1)CO 2.73728 1.471710 0.962800 3.0799 71.78 -0.2302 -0.0510 0.1792 1142.2001 0.112963 -457.817172 -457.809237 -457.808293 -457.850017 29.116 -1594.603908 -1602.956680 -1611.253604 -1492.189419 32315 gdb_32316 c1c(c(=O)[nH]cn1)CO 2.66996 1.502350 0.967130 0.7121 70.75 -0.2365 -0.0405 0.1961 1134.5878 0.114733 -454.008180 -454.000322 -453.999378 -454.040992 28.684 -1553.588037 -1561.988500 -1570.285424 -1450.792650 32316 gdb_32317 OCC1=CN=COC1=N 2.72488 1.494370 0.970880 0.5620 72.05 -0.2333 -0.0506 0.1827 1133.2140 0.113625 -453.970414 -453.962447 -453.961503 -454.003291 29.061 -1529.889532 -1538.221597 -1546.518521 -1427.134934 32317 gdb_32318 c1c(c(=O)ocn1)CO 2.74212 1.499700 0.975330 1.7310 66.73 -0.2563 -0.0629 0.1934 1113.2010 0.101399 -473.873257 -473.865421 -473.864477 -473.906128 28.067 -1481.193579 -1488.719294 -1496.423222 -1385.172779 32318 gdb_32319 OCC1=NC=CNC1=N 2.66085 1.538530 0.980700 6.0442 78.11 -0.2148 -0.0522 0.1626 1139.5611 0.126296 -434.094726 -434.086878 -434.085933 -434.127210 29.943 -1595.625493 -1604.920783 -1613.810076 -1485.886719 32319 gdb_32320 c1cnc(c(=O)[nH]1)CO 2.71985 1.506590 0.975340 2.4468 72.69 -0.2258 -0.0508 0.1750 1131.4848 0.113966 -453.992715 -453.984832 -453.983888 -454.025522 29.052 -1543.883611 -1552.268386 -1560.565310 -1441.085086 32320 gdb_32321 OCC1=NC=COC1=N 2.74493 1.525140 0.986320 4.0463 73.60 -0.2388 -0.0723 0.1665 1119.7831 0.113240 -453.961293 -453.953503 -453.952558 -453.993926 28.980 -1524.166023 -1532.609156 -1540.905453 -1421.258312 32321 gdb_32322 c1coc(=O)c(n1)CO 2.79690 1.502700 0.983420 1.2401 68.63 -0.2483 -0.0741 0.1742 1110.1941 0.100698 -473.854540 -473.846714 -473.845770 -473.887388 28.294 -1469.448493 -1476.980483 -1484.684411 -1373.413261 32322 gdb_32323 CCc1c[nH]c(=O)n1C 2.94120 1.288190 0.970080 3.7821 78.62 -0.1846 0.0415 0.2261 1241.1884 0.159771 -419.276941 -419.267524 -419.266579 -419.311294 34.142 -1858.228597 -1869.205611 -1879.873892 -1729.914301 32323 gdb_32324 CCC1=COC(=N)N1C 2.94926 1.305390 0.976660 3.5914 79.58 -0.1835 0.0342 0.2177 1238.3440 0.159154 -419.239151 -419.229776 -419.228832 -419.273645 33.940 -1834.515031 -1845.518402 -1856.187310 -1706.289215 32324 gdb_32325 CCc1coc(=O)n1C 2.97144 1.296050 0.977060 5.0773 74.22 -0.2072 0.0264 0.2336 1220.5119 0.147446 -439.148743 -439.139649 -439.138705 -439.183014 32.554 -1790.054136 -1800.345284 -1810.421196 -1668.425949 32325 gdb_32326 CN1C(=N)OC=C1CN 2.99964 1.322180 0.980170 4.5387 76.70 -0.1834 0.0262 0.2096 1204.5308 0.148783 -435.281529 -435.272465 -435.271521 -435.315355 33.219 -1712.503436 -1722.812782 -1732.888694 -1590.235818 32326 gdb_32327 CN1C(=N)OC=C1CO 3.24809 1.226510 0.905710 2.4359 72.26 -0.1894 0.0279 0.2174 1239.0624 0.135661 -455.157644 -455.148519 -455.147575 -455.192020 32.570 -1647.035422 -1656.417937 -1665.900853 -1531.850498 32327 gdb_32328 Cn1c(c[nH]c1=O)CO 3.25885 1.213350 0.900190 2.5239 71.21 -0.1908 0.0356 0.2264 1238.1168 0.136427 -455.196137 -455.187039 -455.186095 -455.230146 32.690 -1671.190126 -1680.589584 -1690.072500 -1555.774906 32328 gdb_32329 Cn1c(coc1=O)CO 3.27339 1.224540 0.906310 4.0658 66.87 -0.2132 0.0215 0.2348 1218.0988 0.124015 -475.066988 -475.058186 -475.057242 -475.100927 31.162 -1602.418905 -1611.115552 -1620.005472 -1493.697323 32329 gdb_32330 CNc1coc(=O)n1C 3.06276 1.342780 0.993920 5.6477 71.13 -0.1993 0.0320 0.2313 1175.9065 0.136267 -455.185398 -455.176411 -455.175466 -455.219342 32.057 -1664.451307 -1673.920418 -1683.402707 -1548.995299 32330 gdb_32331 Cn1c(c[nH]c1=O)OC 3.07093 1.350350 1.001060 3.7061 71.34 -0.1865 0.0448 0.2313 1167.7982 0.135516 -455.186700 -455.177314 -455.176370 -455.221306 32.784 -1665.268324 -1674.487059 -1683.969975 -1550.227727 32331 gdb_32332 COC1=COC(=N)N1C 3.29622 1.314160 0.950900 4.2237 72.69 -0.1806 0.0562 0.2368 1205.6267 0.135193 -455.152911 -455.143603 -455.142659 -455.187978 32.580 -1644.065422 -1653.333103 -1662.816019 -1529.314107 32332 gdb_32333 Cn1c(coc1=O)OC 3.09725 1.360750 1.008930 4.9919 67.19 -0.2095 0.0292 0.2387 1147.0426 0.123197 -475.057735 -475.048675 -475.047731 -475.092434 31.143 -1596.612564 -1605.147314 -1614.037234 -1488.367889 32333 gdb_32334 CCc1ccc(=O)[nH]c1 4.48684 0.970630 0.850200 4.3189 84.06 -0.2099 -0.0357 0.1743 1369.6582 0.149687 -402.030212 -402.021988 -402.021044 -402.063441 31.130 -1852.350720 -1863.188428 -1873.264340 -1730.324692 32334 gdb_32335 CCc1c[nH]c(=O)cn1 4.57284 1.007790 0.875710 3.9792 80.65 -0.2237 -0.0583 0.1654 1320.8874 0.137695 -418.074363 -418.066273 -418.065328 -418.107456 30.275 -1731.451698 -1741.484312 -1750.966601 -1615.717703 32335 gdb_32336 CCc1c[nH]c(=O)nc1 4.56024 0.993740 0.873480 6.0827 79.32 -0.2304 -0.0555 0.1749 1328.2353 0.137873 -418.080256 -418.072117 -418.071173 -418.113644 30.105 -1735.149609 -1745.151475 -1754.634391 -1619.600729 32336 gdb_32337 CCC1=COC(=N)C=C1 4.47896 0.990080 0.863080 3.6009 85.81 -0.2084 -0.0439 0.1645 1361.7283 0.148629 -401.989820 -401.981487 -401.980543 -402.023137 31.429 -1827.004376 -1837.773686 -1847.849598 -1705.033569 32337 gdb_32338 CCC1=COC(=N)C=N1 4.55633 1.028030 0.890100 2.7184 82.06 -0.2256 -0.0664 0.1592 1312.3058 0.136670 -418.035220 -418.027014 -418.026069 -418.068471 30.531 -1706.889113 -1716.848936 -1726.331225 -1591.254265 32338 gdb_32339 CCC1=COC(=N)N=C1 4.54240 1.013120 0.886440 4.7449 80.91 -0.2273 -0.0657 0.1616 1321.1335 0.136889 -418.039488 -418.031220 -418.030275 -418.073201 30.344 -1709.567322 -1719.488239 -1728.970528 -1594.222383 32339 gdb_32340 CCc1ccc(=O)oc1 4.53105 0.985580 0.861950 4.8929 79.70 -0.2311 -0.0563 0.1747 1340.4964 0.136456 -421.893993 -421.885826 -421.884882 -421.927239 30.412 -1779.143010 -1789.127933 -1798.610849 -1663.865214 32340 gdb_32341 CCc1coc(=O)cn1 4.61685 1.022570 0.888440 3.4967 76.23 -0.2469 -0.0812 0.1656 1292.0846 0.124458 -437.936587 -437.928551 -437.927607 -437.969735 29.537 -1657.266957 -1666.444903 -1675.334823 -1548.305039 32341 gdb_32342 CCc1cnc(=O)oc1 4.58738 1.007980 0.884830 6.0601 75.01 -0.2546 -0.0766 0.1780 1301.0895 0.124431 -437.943385 -437.935245 -437.934301 -437.976988 29.533 -1661.532763 -1670.645449 -1679.535369 -1552.856362 32342 gdb_32343 CNc1ccc(=O)[nH]c1 4.78859 1.006180 0.837120 5.2852 81.83 -0.1860 -0.0322 0.1538 1333.7075 0.138392 -418.068279 -418.060211 -418.059266 -418.100883 30.909 -1727.633933 -1737.680353 -1747.162641 -1611.593087 32343 gdb_32344 CNc1c[nH]c(=O)cn1 4.89344 1.039440 0.866810 4.8857 79.67 -0.1893 -0.0563 0.1330 1285.2022 0.126079 -434.114427 -434.106208 -434.105263 -434.147801 30.216 -1607.988047 -1617.050532 -1625.939825 -1498.807757 32344 gdb_32345 CNc1c[nH]c(=O)nc1 4.80949 1.017310 0.876070 6.7416 77.11 -0.2088 -0.0544 0.1544 1289.1528 0.126455 -434.114978 -434.106890 -434.105946 -434.148265 29.719 -1608.333805 -1617.478494 -1626.368414 -1499.098921 32345 gdb_32346 CNC1=COC(=N)C=C1 4.73408 1.031400 0.852620 4.5438 83.30 -0.1885 -0.0397 0.1488 1323.2501 0.137369 -418.028137 -418.019967 -418.019023 -418.060902 31.140 -1702.444467 -1712.426880 -1721.909796 -1586.504649 32346 gdb_32347 CNC1=COC(=N)C=N1 4.89150 1.052330 0.884640 3.4707 80.62 -0.1965 -0.0644 0.1321 1277.8932 0.125286 -434.074298 -434.066071 -434.065127 -434.107584 30.228 -1582.806739 -1591.864204 -1600.754124 -1473.571227 32347 gdb_32348 CNC1=COC(=N)N=C1 4.95197 1.046640 0.870130 5.7505 78.73 -0.2031 -0.0619 0.1411 1287.4291 0.125586 -434.076814 -434.068702 -434.067758 -434.109997 30.055 -1584.385551 -1593.515180 -1602.405100 -1475.085406 32348 gdb_32349 CNc1ccc(=O)oc1 4.79631 1.027000 0.851560 5.8836 77.40 -0.2040 -0.0523 0.1517 1301.9483 0.125218 -437.932153 -437.924157 -437.923213 -437.964799 30.113 -1654.484582 -1663.687629 -1672.577549 -1545.207655 32349 gdb_32350 CNc1coc(=O)cn1 4.97347 1.047890 0.880290 4.5426 75.16 -0.2089 -0.0787 0.1302 1258.5001 0.113005 -453.976199 -453.968107 -453.967163 -454.009505 29.300 -1533.519672 -1541.773298 -1550.070222 -1431.034275 32350 gdb_32351 CNc1cnc(=O)oc1 5.00948 1.041100 0.867900 7.0658 72.96 -0.2197 -0.0723 0.1474 1267.5717 0.113162 -453.981006 -453.973037 -453.972093 -454.013984 29.215 -1536.536108 -1544.866917 -1553.163841 -1433.844887 32351 gdb_32352 COC1=CNC(=N)C=N1 4.95187 1.066700 0.882510 1.8286 81.14 -0.1841 -0.0564 0.1277 1267.4581 0.125785 -434.086738 -434.078621 -434.077677 -434.120073 29.973 -1590.612951 -1599.739442 -1608.629362 -1481.408187 32352 gdb_32353 COc1ccc(=O)[nH]c1 4.87278 1.026270 0.852330 4.8419 77.03 -0.2004 -0.0371 0.1633 1293.6134 0.125886 -437.942641 -437.934805 -437.933861 -437.975173 29.628 -1661.065896 -1670.369345 -1679.259265 -1551.717433 32353 gdb_32354 COc1c[nH]c(=O)cn1 4.99214 1.064760 0.882450 3.3730 74.85 -0.2054 -0.0639 0.1415 1243.9675 0.113737 -453.991579 -453.983721 -453.982776 -454.024496 28.774 -1543.170760 -1551.571223 -1559.867520 -1440.441262 32354 gdb_32355 COc1c[nH]c(=O)nc1 5.07606 1.043640 0.870470 6.8510 72.59 -0.2175 -0.0574 0.1602 1257.1264 0.114021 -453.991040 -453.983293 -453.982349 -454.023696 28.609 -1542.832533 -1551.302649 -1559.599573 -1439.939255 32355 gdb_32356 COC1=COC(=N)C=C1 4.81500 1.052020 0.868160 3.9182 78.60 -0.2013 -0.0446 0.1568 1283.5686 0.124873 -437.902153 -437.894214 -437.893270 -437.934826 29.869 -1635.659312 -1644.898127 -1653.788047 -1526.399327 32356 gdb_32357 COC1=COC(=N)C=N1 4.98866 1.083780 0.895370 2.0652 76.37 -0.2073 -0.0727 0.1345 1238.0251 0.112499 -453.949876 -453.941765 -453.940821 -453.984020 29.128 -1517.001752 -1525.243456 -1533.540380 -1415.042208 32357 gdb_32358 COC1=COC(=N)N=C1 5.03357 1.068120 0.886130 4.9617 74.01 -0.2176 -0.0671 0.1505 1248.2332 0.113115 -453.949955 -453.942080 -453.941136 -453.983020 28.791 -1517.051326 -1525.441121 -1533.738045 -1414.414699 32358 gdb_32359 COc1ccc(=O)oc1 4.87896 1.047430 0.867070 4.9140 72.80 -0.2207 -0.0574 0.1633 1262.3991 0.112728 -457.806093 -457.798336 -457.797392 -457.838644 28.823 -1587.651736 -1596.116205 -1604.413129 -1485.052759 32359 gdb_32360 COc1coc(=O)cn1 5.06380 1.078310 0.894010 3.6336 70.79 -0.2253 -0.0869 0.1384 1217.2870 0.100372 -473.851887 -473.844033 -473.843089 -473.885138 28.089 -1467.783712 -1475.298132 -1483.002060 -1372.001365 32360 gdb_32361 COc1cnc(=O)oc1 5.08642 1.062980 0.884200 6.4738 68.36 -0.2399 -0.0781 0.1618 1228.1317 0.100705 -473.853802 -473.846087 -473.845143 -473.886645 27.910 -1468.985391 -1476.587035 -1484.290963 -1372.947021 32361 gdb_32362 OCC1=CNC(=N)C=N1 4.77809 1.012640 0.845730 1.5257 78.98 -0.2029 -0.0538 0.1491 1301.4168 0.126558 -434.091363 -434.083388 -434.082444 -434.124229 29.992 -1593.515180 -1602.730777 -1611.620697 -1484.016114 32362 gdb_32363 c1cc(=O)[nH]cc1CO 4.70408 0.995660 0.825970 5.2003 76.55 -0.2082 -0.0331 0.1750 1315.3717 0.126029 -437.950230 -437.942122 -437.941178 -437.983604 29.935 -1665.828062 -1674.960828 -1683.850748 -1557.007961 32363 gdb_32364 c1c(ncc(=O)[nH]1)CO 4.82030 1.009730 0.844540 3.1770 72.61 -0.2270 -0.0618 0.1653 1278.6337 0.114373 -453.994670 -453.986895 -453.985951 -454.027364 28.900 -1545.110391 -1553.562937 -1561.859861 -1442.240958 32364 gdb_32365 c1c(cnc(=O)[nH]1)CO 4.90173 1.012750 0.843750 6.6452 71.86 -0.2287 -0.0530 0.1757 1277.0723 0.114228 -454.000231 -453.992212 -453.991268 -454.033860 28.887 -1548.599968 -1556.899402 -1565.196326 -1446.317256 32365 gdb_32366 OCC1=COC(=N)C=C1 4.65260 1.018920 0.840240 4.6078 78.39 -0.2070 -0.0419 0.1651 1306.7177 0.124927 -437.909021 -437.900811 -437.899867 -437.942346 30.254 -1639.969044 -1649.037804 -1657.927724 -1531.118195 32366 gdb_32367 OCC1=COC(=N)C=N1 4.76162 1.033870 0.858230 2.0524 73.92 -0.2293 -0.0701 0.1592 1270.1541 0.113333 -453.954669 -453.946779 -453.945835 -453.987531 29.162 -1520.009403 -1528.389786 -1536.686710 -1417.245392 32367 gdb_32368 OCC1=COC(=N)N=C1 4.86578 1.035420 0.858320 5.8473 73.62 -0.2258 -0.0639 0.1620 1269.2144 0.113216 -453.958410 -453.950267 -453.949323 -453.992221 29.137 -1522.356914 -1530.578537 -1538.875461 -1420.188409 32368 gdb_32369 c1cc(=O)occ1CO 4.71174 1.015350 0.839720 6.0785 72.38 -0.2296 -0.0544 0.1751 1284.7473 0.112772 -457.813004 -457.804963 -457.804019 -457.846272 29.230 -1591.988450 -1600.274707 -1608.571631 -1489.839398 32369 gdb_32370 c1c(=O)occ(n1)CO 4.82182 1.029750 0.857400 2.9103 68.26 -0.2505 -0.0848 0.1656 1249.1363 0.101077 -473.855822 -473.848091 -473.847147 -473.888575 28.202 -1470.252959 -1477.844563 -1485.548491 -1374.158114 32370 gdb_32371 c1c(coc(=O)n1)CO 4.90969 1.030740 0.856450 6.9991 67.77 -0.2529 -0.0747 0.1782 1248.7982 0.100774 -473.862339 -473.854334 -473.853389 -473.896011 28.323 -1474.342436 -1481.762102 -1489.465403 -1378.824271 32371 gdb_32372 CCc1cc([nH]c1)C#C 4.47879 0.885770 0.778150 1.5843 92.66 -0.1978 0.0019 0.1997 1481.8882 0.147540 -364.830123 -364.821077 -364.820133 -364.864447 33.797 -1863.468924 -1873.791447 -1883.867359 -1742.386043 32372 gdb_32373 CCc1cc([nH]c1)C#N 4.49343 0.885940 0.779470 4.5947 85.56 -0.2276 -0.0211 0.2065 1451.4223 0.137600 -380.935881 -380.927278 -380.926333 -380.970099 31.362 -1781.228850 -1790.940179 -1800.422467 -1666.456826 32373 gdb_32374 CCc1c[nH]c(n1)C#C 4.13694 0.962230 0.818010 3.2686 87.90 -0.2134 -0.0134 0.2000 1405.0953 0.136168 -380.889091 -380.880361 -380.879416 -380.922931 32.381 -1751.867704 -1761.499339 -1770.981628 -1636.858482 32374 gdb_32375 CCc1c[nH]c(n1)C#N 4.15181 0.962620 0.818970 5.3823 81.20 -0.2424 -0.0383 0.2041 1376.4504 0.125996 -396.992156 -396.983823 -396.982879 -397.025838 30.136 -1667.937747 -1676.929324 -1685.819244 -1559.206753 32375 gdb_32376 CCc1cc(oc1)C#C 4.60382 0.893740 0.785220 1.3275 88.38 -0.2129 -0.0178 0.1952 1456.4292 0.135063 -384.695935 -384.687207 -384.686263 -384.729814 32.292 -1791.535685 -1801.169203 -1810.652119 -1676.911126 32376 gdb_32377 CCc1cc(oc1)C#N 4.59624 0.895500 0.786350 5.1817 81.28 -0.2449 -0.0425 0.2024 1426.3812 0.124984 -400.799080 -400.790762 -400.789817 -400.832798 29.992 -1707.655929 -1716.657546 -1725.546839 -1599.307715 32377 gdb_32378 CCc1coc(n1)C#C 6.45667 0.870050 0.774040 1.3521 83.44 -0.2316 -0.0341 0.1975 1442.4167 0.123521 -400.755344 -400.746848 -400.745903 -400.788924 31.054 -1680.211196 -1689.101116 -1697.990408 -1571.776386 32378 gdb_32379 CCc1coc(n1)C#N 6.44690 0.870770 0.774490 5.1965 76.77 -0.2626 -0.0611 0.2016 1413.5084 0.113187 -416.855336 -416.847207 -416.846263 -416.888737 28.966 -1594.352904 -1602.583940 -1610.880864 -1492.183144 32379 gdb_32380 CNc1cc([nH]c1)C#C 6.50146 0.847500 0.755110 1.6698 90.54 -0.1772 0.0046 0.1818 1472.9157 0.136130 -380.867915 -380.858955 -380.858011 -380.901378 33.712 -1738.579573 -1748.066882 -1757.549798 -1623.333780 32380 gdb_32381 CNc1cc([nH]c1)C#N 6.48896 0.848620 0.755750 5.1850 83.56 -0.1973 -0.0180 0.1792 1441.8120 0.126174 -396.974013 -396.965500 -396.964556 -397.007263 31.312 -1656.552851 -1665.431476 -1674.321396 -1547.550773 32381 gdb_32382 CNc1c[nH]c(n1)C#C 6.29270 0.889400 0.786450 2.8892 86.52 -0.1835 -0.0101 0.1733 1412.6257 0.124731 -396.931060 -396.922351 -396.921407 -396.964404 32.288 -1629.599457 -1638.355090 -1647.245010 -1520.656365 32382 gdb_32383 CNc1c[nH]c(n1)C#N 6.31421 0.889670 0.786580 5.7847 79.87 -0.2044 -0.0343 0.1701 1383.4576 0.114568 -413.034668 -413.026360 -413.025415 -413.067811 30.061 -1546.010239 -1554.128322 -1562.424619 -1443.318391 32383 gdb_32384 CNc1cc(oc1)C#C 6.74471 0.855340 0.764170 2.2688 86.21 -0.1935 -0.0143 0.1791 1445.9200 0.123738 -400.734437 -400.725832 -400.724888 -400.767658 32.089 -1667.091865 -1675.913387 -1684.803307 -1558.431779 32384 gdb_32385 CNc1cc(oc1)C#N 6.72914 0.856270 0.764610 6.0159 79.24 -0.2151 -0.0387 0.1764 1415.9218 0.113616 -416.837956 -416.829750 -416.828806 -416.870990 29.841 -1583.446798 -1591.629515 -1599.926439 -1481.046742 32385 gdb_32386 CNc1coc(n1)C#C 6.55824 0.895790 0.794530 1.7669 81.94 -0.2006 -0.0313 0.1692 1387.7797 0.112223 -416.797940 -416.789489 -416.788545 -416.831130 30.877 -1558.336398 -1566.365375 -1574.662299 -1456.034233 32386 gdb_32387 CNc1coc(n1)C#N 6.56735 0.895840 0.794330 5.8420 75.42 -0.2220 -0.0575 0.1645 1359.9733 0.101851 -432.898450 -432.890342 -432.889398 -432.931475 28.853 -1472.803156 -1480.158189 -1487.862117 -1376.774826 32387 gdb_32388 COc1cc([nH]c1)C#C 6.61985 0.864100 0.768060 2.5618 85.81 -0.1926 0.0001 0.1927 1430.6339 0.123676 -400.742162 -400.733471 -400.732527 -400.775420 32.398 -1671.939372 -1680.706928 -1689.596848 -1563.302504 32388 gdb_32389 COc1cc([nH]c1)C#N 6.60311 0.865510 0.768960 5.4360 78.87 -0.2175 -0.0231 0.1944 1399.4920 0.113718 -416.847566 -416.839324 -416.838380 -416.880619 29.981 -1589.477159 -1597.637286 -1605.934210 -1487.089026 32389 gdb_32390 COc1c[nH]c(n1)C#C 4.11026 1.048980 0.840120 2.2689 81.51 -0.1972 -0.0162 0.1811 1307.0111 0.112508 -416.805930 -416.797511 -416.796566 -416.839199 30.838 -1563.350195 -1571.399253 -1579.695549 -1461.097603 32390 gdb_32391 COc1c[nH]c(n1)C#N 4.13236 1.049150 0.841150 4.2222 74.97 -0.2225 -0.0408 0.1817 1278.9982 0.102368 -432.908924 -432.900926 -432.899982 -432.941963 28.556 -1479.375685 -1486.799744 -1494.503672 -1383.356141 32391 gdb_32392 COc1cc(oc1)C#C 6.86437 0.872590 0.778020 1.5421 81.60 -0.2087 -0.0194 0.1893 1403.0537 0.111329 -420.607752 -420.599423 -420.598479 -420.640770 30.730 -1599.866826 -1607.972987 -1616.269911 -1497.816920 32392 gdb_32393 COc1cc(oc1)C#N 6.84524 0.873630 0.778610 5.6085 74.65 -0.2361 -0.0443 0.1917 1373.2333 0.101215 -436.710506 -436.702585 -436.701641 -436.743337 28.450 -1515.741714 -1523.214719 -1530.918647 -1419.951838 32393 gdb_32394 COc1coc(n1)C#C 4.25746 1.051420 0.847700 0.2095 77.32 -0.2154 -0.0389 0.1764 1284.8309 0.099880 -436.670744 -436.662536 -436.661592 -436.704017 29.469 -1490.790702 -1498.083611 -1505.787539 -1395.278184 32394 gdb_32395 COc1coc(n1)C#N 4.26890 1.052000 0.848540 4.1564 70.87 -0.2417 -0.0657 0.1760 1257.8196 0.089539 -452.770461 -452.762626 -452.761681 -452.803514 27.379 -1404.759845 -1411.397635 -1418.507940 -1315.486650 32395 gdb_32396 C#Cc1cc(c[nH]1)CO 6.27805 0.824760 0.743530 1.9041 84.99 -0.2030 -0.0037 0.1994 1461.1994 0.124409 -400.750726 -400.742054 -400.741110 -400.784421 32.264 -1677.313359 -1686.092838 -1694.982758 -1568.950713 32396 gdb_32397 c1c(c[nH]c1C#N)CO 6.29274 0.825460 0.743340 3.2829 77.96 -0.2324 -0.0263 0.2061 1430.7818 0.114438 -416.855934 -416.847711 -416.846767 -416.889398 29.857 -1594.728155 -1602.900204 -1611.197128 -1492.597927 32397 gdb_32398 C#Cc1[nH]cc(n1)CO 6.47570 0.866620 0.767990 2.0990 80.40 -0.2122 -0.0125 0.1997 1402.4757 0.112489 -416.807941 -416.799332 -416.798388 -416.841818 31.187 -1564.612115 -1572.541947 -1580.838871 -1462.741049 32398 gdb_32399 c1c(nc([nH]1)C#N)CO 6.47294 0.868480 0.769410 5.0937 73.79 -0.2413 -0.0375 0.2038 1371.2950 0.102312 -432.911058 -432.902863 -432.901919 -432.944683 28.938 -1480.714790 -1488.015229 -1495.719157 -1385.062965 32399 gdb_32400 C#Cc1cc(co1)CO 6.67015 0.830590 0.748280 1.2830 80.66 -0.2180 -0.0230 0.1950 1437.5422 0.111794 -420.615418 -420.607029 -420.606085 -420.648798 30.844 -1604.677310 -1612.745821 -1621.042745 -1502.854562 32400 gdb_32401 c1c(coc1C#N)CO 6.66988 0.831240 0.748240 4.1012 73.66 -0.2496 -0.0473 0.2023 1407.9191 0.101672 -436.718023 -436.710039 -436.709095 -436.751219 28.574 -1520.458700 -1527.892171 -1535.596099 -1424.897864 32401 gdb_32402 C#Cc1nc(co1)CO 6.72300 0.873440 0.776760 1.2041 76.18 -0.2313 -0.0347 0.1966 1377.0771 0.099896 -436.673965 -436.665604 -436.664660 -436.707529 29.836 -1492.811908 -1500.008809 -1507.712737 -1397.481996 32402 gdb_32403 c1c(nc(o1)C#N)CO 6.71596 0.875080 0.777960 5.3093 69.64 -0.2621 -0.0618 0.2003 1347.0991 0.089550 -452.773863 -452.765875 -452.764931 -452.807210 27.746 -1406.894631 -1413.436412 -1420.547344 -1317.805923 32403 gdb_32404 Cc1c([nH]cc1CO)C 3.06697 1.146920 0.847940 0.5863 83.82 -0.1852 0.0564 0.2415 1372.7464 0.169861 -403.190478 -403.180157 -403.179213 -403.226656 36.474 -1952.576457 -1963.875384 -1975.137288 -1819.029992 32404 gdb_32405 Cc1c(occ1CO)C 3.07841 1.157920 0.854820 2.1200 79.48 -0.2015 0.0335 0.2351 1350.4618 0.157584 -423.061617 -423.051710 -423.050766 -423.096947 34.955 -1883.985958 -1894.656121 -1905.325029 -1756.644930 32405 gdb_32406 Cc1c(c(c[nH]1)CO)N 3.15534 1.149570 0.854080 1.5321 80.52 -0.1720 0.0585 0.2305 1344.1546 0.159019 -419.233631 -419.223471 -419.222526 -419.269237 36.294 -1831.051182 -1841.561957 -1852.230238 -1703.523155 32406 gdb_32407 Cc1c(c(co1)CO)N 2.96720 1.262070 0.934180 3.1421 75.87 -0.2050 0.0227 0.2277 1249.5134 0.147871 -439.108083 -439.098880 -439.097936 -439.142033 33.799 -1764.539620 -1774.762369 -1784.838281 -1642.710003 32407 gdb_32408 Cc1c(c[nH]c1N)CO 3.09389 1.151250 0.851710 1.1300 79.30 -0.1869 0.0605 0.2475 1339.2884 0.159039 -419.235648 -419.225487 -419.224543 -419.271633 36.059 -1832.316867 -1842.827016 -1853.495924 -1705.026667 32408 gdb_32409 Cc1c(coc1N)CO 3.11396 1.162960 0.859660 0.9996 75.42 -0.2038 0.0323 0.2361 1316.6503 0.146564 -439.107937 -439.098088 -439.097144 -439.143544 34.642 -1764.448004 -1774.265382 -1784.341294 -1643.658169 32409 gdb_32410 CC1=C([O-])C(C[NH3+])=CO1 3.02490 1.290330 0.941070 3.3206 76.72 -0.1863 0.0276 0.2139 1243.4001 0.148571 -439.113850 -439.105012 -439.104068 -439.147306 33.008 -1768.158465 -1778.610255 -1788.686167 -1646.018858 32410 gdb_32411 Cc1c(c(c[nH]1)CO)O 3.21072 1.149760 0.855850 1.7607 76.53 -0.1789 0.0542 0.2331 1325.0446 0.146158 -439.112112 -439.101909 -439.100965 -439.148476 35.607 -1767.067854 -1776.663094 -1786.739006 -1646.753043 32411 gdb_32412 Cc1c(c(co1)CO)O 3.22697 1.160290 0.862600 1.7905 72.37 -0.1956 0.0323 0.2278 1302.8566 0.134122 -458.982628 -458.973004 -458.972060 -459.017724 33.810 -1698.086417 -1707.156432 -1716.639348 -1583.713489 32412 gdb_32413 Cc1c(c[nH]c1O)CO 3.09403 1.159570 0.852390 1.1861 75.22 -0.1734 0.0566 0.2300 1312.5876 0.146127 -439.113586 -439.103461 -439.102517 -439.149511 35.589 -1767.992802 -1777.636988 -1787.712900 -1647.402515 32413 gdb_32414 CC1=C([O-])OC=C1C[NH3+] 2.73260 1.304720 0.970520 13.7415 88.61 -0.1192 -0.0220 0.0972 1218.9144 0.146196 -439.048303 -439.038942 -439.037997 -439.082517 34.311 -1727.027132 -1737.150735 -1747.226019 -1605.363177 32414 gdb_32415 CCc1c[nH]c(c1C)C 2.79862 1.193570 0.907540 1.7341 91.13 -0.1864 0.0527 0.2391 1379.4013 0.193616 -367.270871 -367.260488 -367.259544 -367.306506 37.682 -2139.357021 -2152.394776 -2164.842672 -1992.354880 32415 gdb_32416 CCc1c[nH]c(c1N)C 2.83702 1.211520 0.918000 1.2613 87.47 -0.1851 0.0534 0.2385 1345.9241 0.182665 -383.314789 -383.304495 -383.303550 -383.350563 37.366 -2018.311790 -2030.516213 -2042.370485 -1877.774247 32416 gdb_32417 CCc1c[nH]c(c1O)C 2.88200 1.225360 0.926160 1.6254 83.90 -0.1796 0.0515 0.2311 1319.8172 0.170059 -403.193933 -403.183805 -403.182860 -403.228925 36.726 -1954.744501 -1966.164537 -1977.425814 -1820.453810 32417 gdb_32418 CCc1c[nH]c(c1C)N 2.81672 1.200480 0.912030 1.1019 86.65 -0.1868 0.0574 0.2442 1346.0098 0.182792 -383.316202 -383.305969 -383.305024 -383.351564 37.277 -2019.198460 -2031.441161 -2043.295433 -1878.402383 32418 gdb_32419 CCc1c[nH]c(c1O)N 2.91325 1.224820 0.928670 0.6000 79.25 -0.1795 0.0555 0.2350 1289.7508 0.159219 -419.238299 -419.228245 -419.227301 -419.273593 36.282 -1833.980394 -1844.557685 -1855.226593 -1706.256584 32419 gdb_32420 CCc1c[nH]c(c1C)O 2.82434 1.212690 0.914260 0.7813 82.52 -0.1746 0.0580 0.2325 1317.4731 0.169891 -403.194383 -403.184234 -403.183290 -403.229550 36.804 -1955.026880 -1966.433738 -1977.695642 -1820.846003 32420 gdb_32421 CCc1c[nH]c(c1N)O 2.85708 1.228010 0.924190 0.5109 78.79 -0.1734 0.0611 0.2345 1286.6524 0.160006 -419.240926 -419.231411 -419.230467 -419.275219 35.655 -1835.628860 -1846.544379 -1857.213287 -1707.276914 32421 gdb_32422 CCc1c[nH]c(c1O)O 2.89531 1.247060 0.931620 1.2027 75.05 -0.1742 0.0578 0.2320 1259.6503 0.146919 -439.115390 -439.105841 -439.104897 -439.149436 35.403 -1769.124829 -1779.130460 -1789.206372 -1647.355452 32422 gdb_32423 CCc1coc(c1C)C 2.83794 1.197650 0.913200 0.8117 86.64 -0.2024 0.0306 0.2330 1358.3620 0.181334 -387.142575 -387.132550 -387.131606 -387.177786 36.151 -2071.121065 -2083.494915 -2095.349815 -1930.590424 32423 gdb_32424 CCc1coc(c1N)C 2.92198 1.201410 0.919970 1.5416 83.59 -0.1854 0.0339 0.2193 1330.8625 0.170442 -403.186414 -403.176528 -403.175584 -403.221239 35.938 -1950.026261 -1961.598154 -1972.860058 -1815.630776 32424 gdb_32425 CCc1coc(c1O)C 2.93548 1.225840 0.931420 1.6730 79.69 -0.1956 0.0286 0.2242 1299.7818 0.157826 -423.064252 -423.054516 -423.053572 -423.098928 35.060 -1885.639445 -1896.416912 -1907.085820 -1757.888025 32425 gdb_32426 CCc1coc(c1C)N 2.85111 1.209190 0.919780 0.4905 82.69 -0.2002 0.0313 0.2315 1323.5593 0.170297 -403.188902 -403.178951 -403.178007 -403.224184 35.874 -1951.587503 -1963.118608 -1974.380512 -1817.478790 32426 gdb_32427 CCc1coc(c1N)N 2.92510 1.232410 0.932550 1.0122 79.54 -0.1857 0.0340 0.2197 1286.3281 0.160176 -419.234590 -419.225208 -419.224264 -419.268455 35.215 -1831.652963 -1842.651941 -1853.320849 -1703.032443 32427 gdb_32428 CCc1coc(c1O)N 2.94578 1.235930 0.932290 0.6683 75.98 -0.1793 0.0394 0.2187 1268.5274 0.146943 -439.108467 -439.098931 -439.097987 -439.142905 34.811 -1764.780584 -1774.794372 -1784.870284 -1643.257191 32428 gdb_32429 CCc1coc(c1N)O 2.94825 1.217440 0.927710 0.3904 75.28 -0.1835 0.0347 0.2182 1271.4795 0.146914 -439.109232 -439.099635 -439.098691 -439.143779 34.751 -1765.260628 -1775.236139 -1785.312051 -1643.805634 32429 gdb_32430 Cc1c([nH]cc1NC)C 3.06619 1.182290 0.868740 1.3122 88.61 -0.1651 0.0592 0.2243 1380.5571 0.182070 -383.309551 -383.299139 -383.298195 -383.344995 37.571 -2015.024898 -2027.155274 -2039.010174 -1874.280277 32430 gdb_32431 Cc1c(c(c[nH]1)NC)N 3.13794 1.184340 0.874650 1.4744 84.89 -0.1672 0.0599 0.2271 1352.5886 0.171451 -399.352950 -399.342839 -399.341894 -399.387627 37.116 -1893.653990 -1905.084066 -1916.345343 -1758.805443 32431 gdb_32432 Cc1c(c(c[nH]1)NC)O 3.04112 1.214780 0.926950 2.6084 80.64 -0.1761 0.0463 0.2224 1297.7105 0.159392 -419.231450 -419.221663 -419.220719 -419.266576 35.475 -1829.682585 -1840.427421 -1851.096329 -1701.853354 32432 gdb_32433 Cc1c(c[nH]c1N)NC 3.09101 1.187100 0.872590 0.8564 84.16 -0.1660 0.0626 0.2287 1347.4066 0.171293 -399.354722 -399.344495 -399.343551 -399.389855 37.110 -1894.765936 -1906.123221 -1917.385125 -1760.203533 32433 gdb_32434 CNc1c[nH]c(c1O)N 3.07081 1.216930 0.928960 1.6684 75.96 -0.1784 0.0503 0.2287 1266.9172 0.148776 -435.275801 -435.266261 -435.265317 -435.310488 34.924 -1708.909065 -1718.919716 -1728.995628 -1587.181732 32434 gdb_32435 Cc1c(c[nH]c1O)NC 3.09325 1.196970 0.873800 0.8625 79.80 -0.1608 0.0585 0.2193 1320.0815 0.158335 -419.233096 -419.222854 -419.221910 -419.268145 36.717 -1830.715464 -1841.174784 -1851.843692 -1702.837915 32435 gdb_32436 CNc1c[nH]c(c1N)O 3.18782 1.197240 0.881630 1.2028 76.80 -0.1677 0.0548 0.2225 1291.6296 0.148068 -435.274797 -435.265080 -435.264136 -435.308950 35.827 -1708.279046 -1718.178628 -1728.254540 -1586.216623 32436 gdb_32437 CNc1c[nH]c(c1O)O 3.21694 1.198770 0.882240 0.4978 72.11 -0.1640 0.0598 0.2238 1272.8355 0.135403 -455.153632 -455.143978 -455.143034 -455.187775 35.209 -1644.517856 -1653.568419 -1663.051335 -1529.186722 32437 gdb_32438 Cc1c(occ1NC)C 3.08149 1.193080 0.875630 1.5762 84.16 -0.1819 0.0388 0.2207 1358.1502 0.169973 -403.182007 -403.172072 -403.171128 -403.216834 35.885 -1947.260828 -1958.801974 -1970.063878 -1812.866598 32438 gdb_32439 Cc1c(c(co1)NC)N 3.15660 1.193850 0.881080 2.4770 80.63 -0.1840 0.0386 0.2227 1330.9582 0.159235 -419.224543 -419.214822 -419.213878 -419.258953 35.472 -1825.348380 -1836.134632 -1846.803540 -1697.069853 32439 gdb_32440 Cc1c(coc1N)NC 3.09623 1.208170 0.881030 1.3263 80.49 -0.1668 0.0556 0.2224 1321.1165 0.158984 -419.228312 -419.218448 -419.217504 -419.262927 35.842 -1827.713461 -1838.409980 -1849.078888 -1699.563573 32440 gdb_32441 CNc1coc(c1N)N 3.21311 1.203820 0.888270 0.4273 76.81 -0.1814 0.0426 0.2239 1294.1500 0.148938 -435.273832 -435.264504 -435.263560 -435.307601 34.762 -1707.673500 -1717.817183 -1727.893095 -1585.370113 32441 gdb_32442 CNc1coc(c1O)N 3.22124 1.208660 0.889620 1.3837 73.13 -0.1701 0.0515 0.2216 1274.2286 0.135811 -455.148127 -455.138737 -455.137793 -455.182014 34.451 -1641.063419 -1650.279644 -1659.762560 -1525.571643 32442 gdb_32443 CNc1coc(c1N)O 3.18207 1.213740 0.890570 0.4524 72.26 -0.1736 0.0531 0.2267 1268.3911 0.135753 -455.150371 -455.140845 -455.139900 -455.184511 34.480 -1642.471550 -1651.602433 -1661.084721 -1527.138533 32443 gdb_32444 Cc1c([nH]cc1OC)C 3.08909 1.214460 0.886220 2.1876 84.48 -0.1803 0.0548 0.2351 1340.9202 0.169519 -403.184890 -403.174568 -403.173624 -403.220932 36.409 -1949.069937 -1960.368236 -1971.630140 -1815.438130 32444 gdb_32445 Cc1c(c(c[nH]1)OC)N 3.16972 1.216800 0.892420 2.0965 80.73 -0.1799 0.0553 0.2352 1312.5662 0.158880 -419.228124 -419.218045 -419.217101 -419.263029 36.059 -1827.595490 -1838.157094 -1848.826002 -1699.627579 32445 gdb_32446 Cc1c(c(c[nH]1)OC)O 3.23974 1.217700 0.895030 2.4800 76.94 -0.1783 0.0550 0.2333 1292.2588 0.146018 -439.106870 -439.096786 -439.095842 -439.142051 35.485 -1763.778452 -1773.448366 -1783.524278 -1642.721298 32446 gdb_32447 Cc1c(c[nH]c1N)OC 3.11367 1.219680 0.890290 1.1326 80.08 -0.1817 0.0583 0.2400 1307.9088 0.158795 -419.230194 -419.220096 -419.219152 -419.265587 35.937 -1828.894433 -1839.444115 -1850.113023 -1701.232747 32447 gdb_32448 COc1c[nH]c(c1O)N 3.25803 1.223200 0.898620 1.5538 72.36 -0.1805 0.0595 0.2401 1259.6753 0.135349 -455.151214 -455.141332 -455.140388 -455.186595 34.925 -1643.000540 -1651.908030 -1661.390946 -1528.446262 32448 gdb_32449 Cc1c(c[nH]c1O)OC 3.11569 1.230390 0.891930 0.9025 75.79 -0.1717 0.0593 0.2310 1280.5053 0.145820 -439.108594 -439.098448 -439.097504 -439.144541 35.525 -1764.860277 -1774.491286 -1784.567198 -1644.283796 32449 gdb_32450 COc1c[nH]c(c1N)O 3.20632 1.229830 0.898160 1.2114 71.80 -0.1714 0.0740 0.2453 1252.8362 0.136153 -455.154340 -455.144983 -455.144039 -455.188112 34.342 -1644.962133 -1654.199065 -1663.681981 -1529.398193 32450 gdb_32451 COc1c[nH]c(c1O)O 3.26075 1.231840 0.899230 1.6137 68.06 -0.1672 0.0611 0.2284 1233.2506 0.122105 -475.027809 -475.017707 -475.016763 -475.063213 34.788 -1577.833730 -1585.714615 -1594.604535 -1470.031449 32451 gdb_32452 Cc1c(occ1OC)C 3.10326 1.226710 0.893910 0.5441 80.11 -0.1972 0.0338 0.2310 1317.9595 0.157548 -423.056426 -423.046675 -423.045730 -423.091267 34.644 -1880.728559 -1891.496614 -1902.164894 -1753.080678 32452 gdb_32453 Cc1c(c(co1)OC)N 3.20206 1.229340 0.899860 1.6063 76.75 -0.1854 0.0359 0.2213 1289.3473 0.146621 -439.099472 -439.089764 -439.088820 -439.134192 34.493 -1759.136140 -1769.041997 -1779.117909 -1637.789705 32453 gdb_32454 Cc1c(c(co1)OC)O 3.26031 1.228320 0.902340 2.1812 72.91 -0.1945 0.0337 0.2282 1270.0430 0.134262 -458.977314 -458.967943 -458.966999 -459.011571 33.447 -1694.751834 -1703.980609 -1713.463525 -1579.852426 32454 gdb_32455 Cc1c(coc1N)OC 3.12041 1.241540 0.899470 1.1055 76.41 -0.1766 0.0496 0.2262 1281.5656 0.146395 -439.102932 -439.093111 -439.092166 -439.137992 34.695 -1761.307321 -1771.142270 -1781.217554 -1640.174239 32455 gdb_32456 COc1coc(c1N)N 3.19981 1.241860 0.905130 1.3996 72.76 -0.1759 0.0505 0.2264 1254.2155 0.136280 -455.146453 -455.137227 -455.136282 -455.180137 33.880 -1640.012969 -1649.332105 -1658.814394 -1524.393809 32456 gdb_32457 COc1coc(c1O)N 3.27350 1.241770 0.907410 1.9641 69.19 -0.1746 0.0441 0.2187 1234.2551 0.123150 -475.021259 -475.011865 -475.010921 -475.055420 33.474 -1573.723546 -1582.048708 -1590.938628 -1465.141271 32457 gdb_32458 COc1coc(c1N)O 3.24325 1.242300 0.906590 1.0020 68.59 -0.1816 0.0406 0.2222 1230.5681 0.123175 -475.021621 -475.012358 -475.011414 -475.055518 33.326 -1573.950704 -1582.358070 -1591.247990 -1465.202767 32458 gdb_32459 c1c(c(c(o1)N)N)CO 2.97997 1.273830 0.942920 3.0963 71.89 -0.2036 0.0225 0.2260 1214.7274 0.137310 -455.155660 -455.146776 -455.145832 -455.189041 33.287 -1645.790445 -1655.324189 -1664.807105 -1529.981149 32459 gdb_32460 c1c(c(c([nH]1)N)O)CO 2.99910 1.289550 0.938780 2.0128 72.15 -0.1820 0.0432 0.2252 1210.5703 0.137345 -455.165271 -455.156253 -455.155309 -455.198922 33.655 -1651.821434 -1661.271092 -1670.754008 -1536.181565 32460 gdb_32461 c1c(c(c(o1)N)O)CO 3.28155 1.164850 0.868340 0.8851 68.30 -0.1963 0.0313 0.2276 1267.6961 0.124092 -475.031602 -475.022581 -475.021637 -475.065779 32.818 -1580.213872 -1588.773094 -1597.663014 -1471.641637 32461 gdb_32462 c1c(c(c([nH]1)O)N)CO 3.20102 1.156560 0.857900 0.6125 71.99 -0.1708 0.0558 0.2266 1285.7819 0.135588 -455.154951 -455.145206 -455.144261 -455.189872 35.086 -1645.345541 -1654.339000 -1663.821288 -1530.502609 32462 gdb_32463 c1c(c(c(o1)O)N)CO 3.17556 1.166100 0.869210 1.8592 67.87 -0.1891 0.0286 0.2177 1261.5413 0.123754 -475.029258 -475.020033 -475.019088 -475.063382 33.256 -1578.742991 -1587.174201 -1596.063494 -1470.137498 32463 gdb_32464 NC1=C([O-])C(C[NH3+])=CO1 3.04503 1.304490 0.947760 3.4541 73.01 -0.1687 0.0330 0.2017 1207.5394 0.137602 -455.157274 -455.148521 -455.147577 -455.190531 32.903 -1646.803244 -1656.419192 -1665.902108 -1530.916137 32464 gdb_32465 [NH3+]CC1=COC([O-])=C1O 2.88281 1.401750 1.003470 12.4307 75.22 -0.1187 -0.0087 0.1100 1134.7395 0.124574 -474.978895 -474.970628 -474.969684 -475.011546 31.567 -1547.139755 -1556.172119 -1565.062039 -1437.609941 32465 gdb_32466 c1c(c(c([nH]1)O)O)CO 2.99844 1.301980 0.943940 2.1657 68.09 -0.1706 0.0426 0.2133 1182.0403 0.124393 -475.041667 -475.032769 -475.031825 -475.074907 33.368 -1586.529750 -1595.166156 -1604.056076 -1477.369539 32466 gdb_32467 CCc1c[nH]c(=NC)o1 2.98693 1.112990 0.856920 3.2306 82.08 -0.1816 0.0352 0.2168 1389.9301 0.158279 -419.236620 -419.226752 -419.225808 -419.272666 34.540 -1832.926806 -1843.620814 -1854.289723 -1705.674884 32467 gdb_32468 CCc1coc(=NC)[nH]1 4.78994 0.887230 0.789010 3.6098 82.09 -0.1826 0.0350 0.2175 1503.2528 0.158287 -419.234471 -419.224585 -419.223641 -419.270441 34.590 -1831.578289 -1842.261002 -1852.929911 -1704.278676 32468 gdb_32469 CCc1coc(=NC)o1 4.57152 0.929240 0.813960 3.2908 78.06 -0.2076 0.0238 0.2313 1453.2576 0.146309 -439.108004 -439.098631 -439.097686 -439.143606 32.756 -1764.490047 -1774.606120 -1784.681404 -1643.697075 32469 gdb_32470 CN=c1[nH]c(co1)CO 6.15171 0.837090 0.748890 2.4311 74.52 -0.1890 0.0272 0.2161 1487.0519 0.134951 -455.152152 -455.142613 -455.141669 -455.187586 33.139 -1643.589143 -1652.711869 -1662.194785 -1529.068123 32470 gdb_32471 CN=c1[nH]cc(o1)CO 3.07276 1.100340 0.850670 2.1948 74.73 -0.1911 0.0199 0.2111 1342.6605 0.135007 -455.155343 -455.145781 -455.144836 -455.191013 33.124 -1645.591524 -1654.699817 -1664.182106 -1531.218596 32471 gdb_32472 CN=c1occ(o1)CO 4.72307 0.923040 0.808610 2.2054 70.52 -0.2174 0.0088 0.2261 1400.9257 0.123005 -475.025723 -475.016668 -475.015724 -475.060815 31.341 -1576.524746 -1585.062634 -1593.952554 -1468.526682 32472 gdb_32473 CNc1c[nH]c(=NC)o1 3.01149 1.163610 0.870190 3.8253 79.16 -0.1710 0.0490 0.2200 1339.5960 0.147282 -435.272698 -435.263100 -435.262156 -435.307731 33.999 -1706.961904 -1716.936160 -1727.012072 -1585.451689 32473 gdb_32474 CNc1coc(=NC)[nH]1 5.01562 0.908280 0.797920 4.1150 79.03 -0.1784 0.0452 0.2235 1456.0237 0.147377 -435.270481 -435.260892 -435.259948 -435.305624 33.851 -1705.570717 -1715.550620 -1725.626532 -1584.129528 32474 gdb_32475 CNc1coc(=NC)o1 4.67892 0.965730 0.823230 4.0674 75.18 -0.1917 0.0417 0.2334 1401.3449 0.134994 -455.145365 -455.136015 -455.135070 -455.180689 32.480 -1639.330239 -1648.571565 -1658.053853 -1524.740193 32475 gdb_32476 CN=c1[nH]cc(o1)OC 3.14483 1.160620 0.881400 2.5389 74.72 -0.1820 0.0426 0.2245 1308.5526 0.134588 -455.146788 -455.137321 -455.136377 -455.181915 32.893 -1640.223185 -1649.391091 -1658.874007 -1525.509520 32476 gdb_32477 CN=c1[nH]c(co1)OC 5.22653 0.913860 0.811670 3.0686 74.72 -0.1883 0.0387 0.2270 1418.2306 0.134549 -455.142150 -455.132706 -455.131762 -455.177325 32.792 -1637.312798 -1646.495137 -1655.978053 -1522.629253 32477 gdb_32478 CN=c1occ(o1)OC 4.83766 0.974420 0.836350 2.6856 70.75 -0.2054 0.0337 0.2391 1364.1048 0.122411 -475.018096 -475.008953 -475.008009 -475.053332 31.258 -1571.738735 -1580.221402 -1589.111322 -1463.831032 32478 gdb_32479 CCc1cc([nH]c1)C=O 5.02089 0.845790 0.765030 2.9171 86.25 -0.2238 -0.0426 0.1812 1495.6332 0.148574 -402.015762 -402.007059 -402.006115 -402.049959 31.748 -1843.283215 -1853.820346 -1863.896258 -1721.864616 32479 gdb_32480 CCc1c[nH]c(n1)C=O 3.38120 1.019250 0.821270 5.6106 82.10 -0.2376 -0.0564 0.1812 1389.0816 0.136532 -418.065354 -418.056803 -418.055859 -418.099320 30.853 -1725.798470 -1735.541802 -1745.024718 -1610.612290 32480 gdb_32481 CCc1cc(oc1)C=O 5.04925 0.852790 0.767290 4.5265 81.62 -0.2415 -0.0564 0.1851 1476.9150 0.135669 -421.875359 -421.866815 -421.865871 -421.909413 30.655 -1767.450007 -1777.198359 -1786.681275 -1652.679238 32481 gdb_32482 CCc1coc(n1)C=O 6.45622 0.851080 0.759000 3.7747 76.80 -0.2564 -0.0738 0.1826 1455.9981 0.123940 -437.934535 -437.926136 -437.925192 -437.968539 29.655 -1655.979308 -1664.929469 -1673.819389 -1547.554538 32482 gdb_32483 CNc1cc([nH]c1)C=O 6.45209 0.838010 0.746850 3.7956 84.61 -0.1917 -0.0396 0.1521 1474.0461 0.137169 -418.053841 -418.045252 -418.044308 -418.087241 31.632 -1718.573959 -1728.293445 -1737.776361 -1603.032609 32483 gdb_32484 CNc1c[nH]c(n1)C=O 5.04009 0.915480 0.781590 5.7421 81.92 -0.1996 -0.0515 0.1481 1408.5740 0.125128 -434.108739 -434.100229 -434.099285 -434.142174 30.731 -1604.418776 -1613.298656 -1622.188576 -1495.276763 32484 gdb_32485 CNc1cc(oc1)C=O 6.62499 0.840430 0.750640 5.4323 79.84 -0.2100 -0.0533 0.1568 1456.3485 0.124303 -437.914125 -437.905703 -437.904759 -437.947467 30.487 -1643.171850 -1652.107578 -1660.997498 -1534.331669 32485 gdb_32486 CNc1coc(n1)C=O 6.67527 0.872400 0.777440 4.6868 75.95 -0.2158 -0.0704 0.1454 1402.0920 0.112666 -453.977494 -453.969167 -453.968223 -454.010828 29.491 -1534.332296 -1542.438457 -1550.735381 -1431.864469 32486 gdb_32487 COc1cc([nH]c1)C=O 6.57658 0.854450 0.759870 3.4272 79.68 -0.2116 -0.0445 0.1671 1430.3994 0.124795 -437.927782 -437.919485 -437.918541 -437.960939 30.275 -1651.741740 -1660.755907 -1669.645827 -1542.785470 32487 gdb_32488 COc1c[nH]c(n1)C=O 3.35684 1.122320 0.845580 4.4677 76.36 -0.2182 -0.0569 0.1612 1287.7953 0.112958 -453.983728 -453.975534 -453.974590 -454.017001 29.223 -1538.244187 -1546.433807 -1554.730731 -1435.738082 32488 gdb_32489 COc1cc(oc1)C=O 6.73897 0.857430 0.764360 4.5187 75.04 -0.2310 -0.0583 0.1726 1412.1854 0.111959 -457.787075 -457.778952 -457.778008 -457.820181 29.086 -1575.717770 -1583.952570 -1592.249494 -1473.467061 32489 gdb_32490 COc1coc(n1)C=O 4.86346 0.983230 0.822130 3.4054 71.24 -0.2355 -0.0772 0.1583 1308.3487 0.100299 -473.850038 -473.841954 -473.841010 -473.883419 28.059 -1466.623447 -1473.993541 -1481.697469 -1370.922677 32490 gdb_32491 c1c(c[nH]c1C=O)CO 6.21940 0.815550 0.736250 1.6235 78.64 -0.2288 -0.0476 0.1812 1462.0814 0.125374 -437.936092 -437.927742 -437.926798 -437.969801 30.249 -1656.956340 -1665.937249 -1674.827169 -1548.346455 32491 gdb_32492 c1c(nc([nH]1)C=O)CO 5.18366 0.890310 0.763430 4.8802 74.76 -0.2364 -0.0556 0.1809 1397.1864 0.112848 -453.984443 -453.976028 -453.975084 -454.018330 29.663 -1538.692856 -1546.743797 -1555.040721 -1436.572041 32492 gdb_32493 c1c(coc1C=O)CO 6.50170 0.817470 0.735300 3.7369 73.94 -0.2464 -0.0611 0.1853 1447.7650 0.112349 -457.794507 -457.786289 -457.785345 -457.828053 29.249 -1580.381417 -1588.556604 -1596.853528 -1478.406811 32493 gdb_32494 c1c(nc(o1)C=O)CO 6.70533 0.854870 0.761810 4.3536 69.73 -0.2559 -0.0742 0.1817 1388.9401 0.100318 -473.853116 -473.844864 -473.843920 -473.886923 28.440 -1468.554920 -1475.819592 -1483.523520 -1373.121469 32494 gdb_32495 CCc1c[nH]cc1C#C 1.97312 1.691030 0.973460 2.6356 87.83 -0.2037 0.0170 0.2207 1219.8825 0.147689 -364.829455 -364.820479 -364.819535 -364.863293 33.874 -1863.049748 -1873.416197 -1883.492109 -1741.661897 32495 gdb_32496 CCc1c[nH]cc1C#N 1.98619 1.700890 0.978470 6.0849 81.60 -0.2306 -0.0049 0.2257 1193.2325 0.137886 -380.937815 -380.929328 -380.928384 -380.971369 31.339 -1782.442452 -1792.226572 -1801.709488 -1667.253762 32496 gdb_32497 CCc1cocc1C#C 1.98156 1.690430 0.973620 0.5949 82.74 -0.2218 -0.0058 0.2160 1202.7367 0.135290 -384.695475 -384.686802 -384.685858 -384.729074 32.328 -1791.247031 -1800.915062 -1810.397978 -1676.446769 32497 gdb_32498 CCc1cocc1C#N 1.99195 1.701390 0.978240 3.7819 76.81 -0.2491 -0.0292 0.2199 1176.7159 0.125259 -400.801336 -400.793076 -400.792132 -400.834770 30.003 -1709.071590 -1718.109602 -1726.999522 -1600.545163 32498 gdb_32499 CNc1c[nH]cc1C#C 2.09567 1.612290 0.919870 2.2092 86.25 -0.1776 0.0195 0.1971 1238.4107 0.136188 -380.868973 -380.860000 -380.859056 -380.902463 33.852 -1739.243477 -1748.722628 -1758.205544 -1624.014627 32499 gdb_32500 CNc1c[nH]cc1C#N 2.12973 1.598890 0.921000 5.7724 79.96 -0.1949 -0.0014 0.1935 1214.1728 0.126358 -396.977574 -396.969079 -396.968135 -397.010828 31.361 -1658.787411 -1667.677331 -1676.567251 -1549.787843 32500 gdb_32501 CNc1cocc1C#C 2.11387 1.602920 0.919450 1.5717 80.99 -0.1960 -0.0033 0.1927 1223.0993 0.123860 -400.735463 -400.726827 -400.725882 -400.768783 32.211 -1667.735689 -1676.537758 -1685.427051 -1559.137727 32501 gdb_32502 CNc1cocc1C#N 2.14957 1.587820 0.920360 3.7699 75.03 -0.2132 -0.0261 0.1872 1199.4898 0.113757 -416.841473 -416.833224 -416.832280 -416.874627 29.972 -1585.653747 -1593.809482 -1602.106406 -1483.328992 32502 gdb_32503 COc1c[nH]cc1C#C 2.20339 1.592830 0.929980 3.4779 81.90 -0.2005 0.0183 0.2188 1212.4075 0.123828 -400.740178 -400.731509 -400.730565 -400.773413 32.475 -1670.694394 -1679.475755 -1688.365675 -1562.043093 32503 gdb_32504 COc1c[nH]cc1C#N 2.21887 1.594330 0.933250 7.1344 75.63 -0.2195 -0.0037 0.2158 1186.0142 0.114052 -416.848526 -416.840357 -416.839412 -416.881528 29.900 -1590.079568 -1598.285503 -1606.581800 -1487.659432 32504 gdb_32505 COc1cocc1C#C 2.21913 1.588700 0.931360 1.5308 76.80 -0.2183 -0.0053 0.2130 1195.5475 0.111551 -420.605961 -420.597645 -420.596701 -420.639016 30.765 -1598.742957 -1606.857276 -1615.154200 -1496.716269 32505 gdb_32506 COc1cocc1C#N 2.23467 1.589130 0.934250 4.9883 70.84 -0.2388 -0.0291 0.2097 1169.8798 0.101532 -436.711613 -436.703717 -436.702773 -436.744479 28.432 -1516.436367 -1523.925059 -1531.628987 -1420.668453 32506 gdb_32507 C#Cc1c[nH]cc1CO 2.17115 1.505480 0.893960 1.3422 80.76 -0.2030 0.0167 0.2197 1234.4289 0.124018 -400.748641 -400.739772 -400.738828 -400.782857 32.654 -1676.005003 -1684.660862 -1693.550782 -1567.969288 32507 gdb_32508 c1c(c(c[nH]1)C#N)CO 2.20178 1.498350 0.896570 4.9580 74.57 -0.2297 -0.0055 0.2242 1208.3078 0.114153 -416.856936 -416.848536 -416.847592 -416.890847 30.150 -1595.356919 -1603.417899 -1611.714823 -1493.507188 32508 gdb_32509 C#Cc1cocc1CO 2.18910 1.498490 0.894510 1.6370 75.78 -0.2213 -0.0059 0.2154 1218.6667 0.111552 -420.614041 -420.605478 -420.604534 -420.647834 31.148 -1603.813230 -1611.772554 -1620.069478 -1502.249643 32509 gdb_32510 c1c(c(co1)C#N)CO 2.22217 1.490000 0.896920 3.0102 69.90 -0.2485 -0.0297 0.2187 1193.0585 0.101469 -436.719776 -436.711618 -436.710674 -436.753360 28.846 -1521.558723 -1528.883008 -1536.586936 -1426.241361 32510 gdb_32511 CCc1c[nH]cc1C=O 1.97433 1.551240 0.926480 4.5988 81.92 -0.2220 -0.0290 0.1929 1261.1644 0.148504 -402.008471 -401.999768 -401.998824 -402.042170 32.038 -1838.708047 -1849.245178 -1859.321090 -1716.976948 32511 gdb_32512 CCc1cocc1C=O 1.97632 1.554620 0.926780 3.2389 76.68 -0.2398 -0.0494 0.1904 1244.9281 0.135736 -421.871932 -421.863374 -421.862430 -421.905711 30.823 -1765.299534 -1775.039101 -1784.522017 -1650.356200 32512 gdb_32513 CNc1c[nH]cc1C=O 2.56666 1.301000 0.869500 4.7392 80.28 -0.1925 -0.0250 0.1675 1287.0736 0.137066 -418.047886 -418.039217 -418.038272 -418.081300 31.941 -1714.837142 -1724.506429 -1733.988717 -1599.304578 32513 gdb_32514 CNc1cocc1C=O 2.58873 1.297830 0.870410 3.8074 74.78 -0.2099 -0.0467 0.1633 1271.3822 0.124386 -437.911532 -437.903049 -437.902105 -437.944937 30.640 -1641.544719 -1650.442169 -1659.332089 -1532.744071 32514 gdb_32515 COc1c[nH]cc1C=O 2.57009 1.347970 0.889230 5.6856 75.64 -0.2124 -0.0252 0.1872 1247.0738 0.124774 -437.921956 -437.913557 -437.912613 -437.955223 30.561 -1648.085873 -1657.036033 -1665.925953 -1539.198628 32515 gdb_32516 COc1cocc1C=O 2.58806 1.345440 0.890270 4.2616 70.35 -0.2303 -0.0471 0.1832 1231.3202 0.112114 -457.784891 -457.776690 -457.775746 -457.818135 29.230 -1574.347290 -1582.533145 -1590.830069 -1472.183177 32516 gdb_32517 c1c(c(c[nH]1)C=O)CO 2.61013 1.250490 0.849920 3.7419 74.82 -0.2213 -0.0301 0.1913 1276.4987 0.124790 -437.927743 -437.919133 -437.918189 -437.961739 30.824 -1651.717267 -1660.535024 -1669.424944 -1543.287477 32517 gdb_32518 c1c(c(co1)C=O)CO 2.63729 1.246110 0.850740 3.2212 69.70 -0.2395 -0.0505 0.1890 1261.2815 0.111996 -457.790602 -457.782162 -457.781218 -457.824467 29.632 -1577.930994 -1585.966874 -1594.263798 -1476.156564 32518 gdb_32519 CCc1c[nH]cc1CC 1.69673 1.629850 0.952000 1.7247 89.56 -0.1954 0.0518 0.2472 1342.7309 0.194765 -367.263236 -367.253388 -367.252444 -367.298402 36.552 -2134.565990 -2147.939462 -2160.387358 -1987.269547 32519 gdb_32520 CCc1c[nH]cc1CO 1.98295 1.438530 0.890550 0.6205 82.39 -0.1946 0.0544 0.2490 1333.7568 0.171127 -403.183041 -403.173345 -403.172401 -403.218391 35.274 -1947.909673 -1959.600793 -1970.862697 -1813.843630 32520 gdb_32521 CCc1c[nH]cc1NC 1.95591 1.505590 0.913250 1.3487 86.99 -0.1702 0.0576 0.2278 1340.9627 0.183399 -383.301901 -383.292116 -383.291172 -383.336586 36.374 -2010.224454 -2022.748279 -2034.603179 -1869.003554 32521 gdb_32522 CCc1c[nH]cc1OC 1.93579 1.614660 0.941110 2.3592 82.91 -0.1878 0.0541 0.2420 1291.4121 0.171071 -403.177695 -403.168164 -403.167220 -403.212173 35.102 -1944.555010 -1956.349669 -1967.611573 -1809.941779 32522 gdb_32523 CCc1cocc1CC 1.67573 1.662750 0.956710 0.9724 84.81 -0.2133 0.0265 0.2398 1321.1184 0.182532 -387.131869 -387.122340 -387.121396 -387.166804 34.969 -2064.402954 -2077.088048 -2088.942948 -1923.699121 32523 gdb_32524 CCc1cocc1CO 1.99383 1.438420 0.891020 2.2742 77.75 -0.2126 0.0290 0.2416 1316.9658 0.158847 -423.051120 -423.041753 -423.040809 -423.086021 33.732 -1877.398996 -1888.408014 -1899.076922 -1749.788766 32524 gdb_32525 CCc1cocc1NC 1.95823 1.511540 0.915240 1.7959 82.31 -0.1882 0.0341 0.2223 1322.6006 0.171294 -403.171355 -403.161971 -403.161027 -403.205709 34.660 -1940.576603 -1952.463506 -1963.725410 -1805.885561 32525 gdb_32526 CCc1cocc1OC 1.94586 1.614460 0.942600 1.0484 78.30 -0.2067 0.0295 0.2362 1273.7216 0.158974 -423.046277 -423.037156 -423.036212 -423.080484 33.320 -1874.359970 -1885.523355 -1896.192263 -1746.314249 32526 gdb_32527 CNc1c[nH]cc1CO 2.56051 1.226030 0.839110 0.7755 79.60 -0.1713 0.0622 0.2335 1360.5056 0.159777 -419.220818 -419.211151 -419.210206 -419.256162 35.042 -1823.010909 -1833.831047 -1844.499327 -1695.318475 32527 gdb_32528 CNc1c[nH]cc1NC 2.10984 1.454190 0.913640 1.7011 83.47 -0.1742 0.0582 0.2325 1318.6243 0.172100 -399.336106 -399.326321 -399.325377 -399.371411 35.707 -1883.084228 -1894.718872 -1905.980776 -1748.629757 32528 gdb_32529 CNc1c[nH]cc1OC 2.48493 1.332950 0.881240 1.7846 80.31 -0.1653 0.0624 0.2277 1326.8969 0.159327 -419.214251 -419.204492 -419.203547 -419.249103 35.106 -1818.890057 -1829.652464 -1840.320745 -1690.888889 32529 gdb_32530 CNc1cocc1CO 1.87970 1.692300 0.939530 2.5657 74.71 -0.2064 0.0231 0.2295 1237.5217 0.148541 -439.092198 -439.083375 -439.082431 -439.125957 32.654 -1754.571640 -1765.032842 -1775.108754 -1632.622168 32530 gdb_32531 CNc1cocc1NC 2.56709 1.265430 0.859560 2.6360 79.59 -0.1867 0.0442 0.2309 1354.8428 0.159752 -419.207119 -419.197688 -419.196744 -419.241872 34.435 -1814.414663 -1825.382893 -1836.051801 -1686.351371 32531 gdb_32532 CNc1cocc1OC 2.51101 1.330020 0.882210 1.6315 75.79 -0.1863 0.0399 0.2262 1310.3923 0.147554 -439.083802 -439.074704 -439.073760 -439.117882 33.127 -1749.303074 -1759.591712 -1769.667624 -1627.555033 32532 gdb_32533 COc1c[nH]cc1CO 2.57665 1.261840 0.856140 1.3091 75.54 -0.1869 0.0576 0.2445 1321.8681 0.147342 -439.096484 -439.087009 -439.086065 -439.131702 33.895 -1757.261143 -1767.313210 -1777.389122 -1636.227207 32533 gdb_32534 COc1c[nH]cc1OC 2.58641 1.338410 0.892000 2.6864 76.30 -0.1835 0.0572 0.2407 1297.2867 0.146927 -439.085613 -439.076183 -439.075239 -439.120044 33.809 -1750.439493 -1760.519798 -1770.595710 -1628.911708 32534 gdb_32535 COc1cocc1CO 2.60344 1.259640 0.858070 2.0886 71.10 -0.2059 0.0321 0.2380 1304.8305 0.135199 -458.964470 -458.955431 -458.954487 -458.998989 32.155 -1686.692109 -1696.129217 -1705.612133 -1571.957108 32535 gdb_32536 COc1cocc1OC 2.61160 1.337850 0.894750 0.0562 71.81 -0.2062 0.0336 0.2399 1279.2218 0.135165 -458.954347 -458.945565 -458.944620 -458.988103 31.762 -1680.339835 -1689.938213 -1699.420501 -1565.126045 32536 gdb_32537 c1c(c(c[nH]1)CO)CO 2.61268 1.173910 0.818230 0.9712 74.99 -0.1930 0.0594 0.2525 1353.0336 0.147384 -439.102288 -439.092632 -439.091688 -439.138594 34.066 -1760.903206 -1770.841693 -1780.917605 -1640.551999 32537 gdb_32538 c1c(c(co1)CO)CO 2.64560 1.170530 0.819780 3.5934 70.57 -0.2115 0.0321 0.2436 1336.7221 0.135024 -458.969907 -458.960606 -458.959662 -459.005196 32.560 -1690.103875 -1699.376576 -1708.859492 -1575.852057 32538 gdb_32539 CCc1c[nH]ccc1=O 2.81626 1.408780 1.009900 6.1054 82.37 -0.2126 -0.0098 0.2028 1186.5701 0.149786 -402.017869 -402.009605 -402.008661 -402.050769 31.495 -1844.605376 -1855.417984 -1865.493896 -1722.372898 32539 gdb_32540 CCC1=CNC=NC1=N 2.83948 1.427990 1.022990 5.5649 83.42 -0.2060 -0.0144 0.1916 1175.0604 0.150399 -398.176434 -398.168149 -398.167205 -398.209405 31.408 -1783.231231 -1794.030033 -1804.105945 -1660.683116 32540 gdb_32541 CCc1c[nH]cnc1=O 2.88836 1.434590 1.031790 6.9485 77.73 -0.2308 -0.0220 0.2088 1151.9174 0.138023 -418.074246 -418.066109 -418.065165 -418.107217 30.387 -1731.378280 -1741.381401 -1750.864317 -1615.567729 32541 gdb_32542 CCc1coccc1=O 2.82547 1.415680 1.014330 3.3140 77.29 -0.2358 -0.0350 0.2007 1166.9079 0.137040 -421.881357 -421.873288 -421.872344 -421.914231 30.207 -1771.213806 -1781.260225 -1790.743141 -1655.702577 32542 gdb_32543 CCC1=COC=NC1=N 2.84760 1.434820 1.027150 2.7767 78.19 -0.2351 -0.0291 0.2059 1155.7367 0.137770 -418.044542 -418.036489 -418.035545 -418.077445 30.065 -1712.738752 -1722.794584 -1732.277500 -1596.885531 32543 gdb_32544 CCc1cocnc1=O 2.89672 1.439970 1.035260 4.4129 72.69 -0.2526 -0.0446 0.2080 1133.4536 0.125207 -437.940064 -437.932085 -437.931141 -437.973047 29.238 -1659.448806 -1668.662520 -1677.552440 -1550.383349 32544 gdb_32545 CNc1c[nH]ccc1=O 2.68053 1.506430 0.971940 5.3953 82.45 -0.1807 -0.0053 0.1754 1177.7976 0.138281 -418.066019 -418.057747 -418.056803 -418.098899 31.295 -1726.215763 -1736.134170 -1745.617086 -1610.348109 32545 gdb_32546 CNC1=CNC=NC1=N 3.06036 1.443880 1.009890 5.6153 83.22 -0.1842 -0.0027 0.1815 1149.8999 0.139140 -414.213387 -414.205169 -414.204224 -414.246266 31.015 -1657.815400 -1667.767065 -1677.249353 -1541.586928 32546 gdb_32547 CNc1c[nH]cnc1=O 3.13179 1.450840 1.017180 7.0500 77.73 -0.1982 -0.0142 0.1839 1126.9367 0.126747 -434.112477 -434.104379 -434.103435 -434.145401 30.049 -1606.764405 -1615.902818 -1624.792738 -1497.301735 32547 gdb_32548 CNc1coccc1=O 2.68298 1.518780 0.977210 2.8054 77.14 -0.2017 -0.0307 0.1710 1157.5611 0.125524 -437.928421 -437.920333 -437.919388 -437.961261 30.047 -1652.142718 -1661.288034 -1670.177327 -1542.987528 32548 gdb_32549 CNC1=COC=NC1=N 2.76008 1.527300 0.990340 2.5144 77.85 -0.2003 -0.0239 0.1764 1145.1873 0.126177 -434.092449 -434.084315 -434.083371 -434.125410 30.025 -1594.196655 -1603.312478 -1612.202398 -1484.757203 32549 gdb_32550 CNc1cocnc1=O 2.78474 1.530410 0.994760 4.4271 72.42 -0.2137 -0.0395 0.1743 1125.4096 0.113702 -453.987763 -453.979729 -453.978784 -454.020759 29.118 -1540.776186 -1549.066207 -1557.362504 -1438.096261 32550 gdb_32551 COc1c[nH]ccc1=O 2.63793 1.560680 0.986720 6.9521 76.69 -0.2011 -0.0084 0.1927 1147.1117 0.125899 -437.926738 -437.918811 -437.917867 -437.959193 30.000 -1651.086621 -1660.332966 -1669.222886 -1541.689839 32551 gdb_32552 COC1=CNC=NC1=N 2.72572 1.568360 1.001900 6.4872 77.83 -0.1971 -0.0044 0.1927 1133.5143 0.126463 -434.085901 -434.077936 -434.076992 -434.118486 29.905 -1590.087726 -1599.309598 -1608.199518 -1480.412330 32552 gdb_32553 COc1c[nH]cnc1=O 2.74377 1.574430 1.006820 8.0221 72.02 -0.2196 -0.0167 0.2029 1113.0451 0.114198 -453.983747 -453.975974 -453.975030 -454.016235 28.837 -1538.256110 -1546.709911 -1555.006835 -1435.257410 32553 gdb_32554 COC1=COC=CC1=N 2.62207 1.576790 0.990880 2.9084 77.21 -0.2090 -0.0194 0.1896 1144.7418 0.125612 -437.891867 -437.884077 -437.883133 -437.924280 29.475 -1629.204754 -1638.537068 -1647.426988 -1519.781617 32554 gdb_32555 COc1coccc1=O 2.64117 1.576140 0.993340 4.2983 71.60 -0.2295 -0.0339 0.1956 1125.9454 0.113249 -457.789845 -457.782162 -457.781217 -457.822213 28.606 -1577.455970 -1585.966874 -1594.263171 -1474.742159 32555 gdb_32556 COC1=COC=NC1=N 2.72401 1.584750 1.008330 3.8787 72.59 -0.2244 -0.0273 0.1971 1112.7026 0.113931 -453.953456 -453.945768 -453.944824 -453.985921 28.469 -1519.248235 -1527.755374 -1536.052298 -1416.235102 32556 gdb_32557 COc1cocnc1=O 2.74422 1.588630 1.012670 5.6386 66.99 -0.2452 -0.0435 0.2017 1093.0237 0.101455 -473.848949 -473.841361 -473.840416 -473.881411 27.619 -1465.940090 -1473.621428 -1481.324728 -1369.662639 32557 gdb_32558 c1c[nH]cc(c1=O)CO 2.59605 1.491920 0.953000 4.9663 74.95 -0.2124 -0.0080 0.2044 1164.6986 0.126184 -437.939685 -437.931580 -437.930636 -437.972547 30.258 -1659.210980 -1668.345628 -1677.235548 -1550.069594 32558 gdb_32559 OCC1=CNC=NC1=N 2.68732 1.493520 0.965700 4.4823 76.10 -0.2058 -0.0120 0.1938 1152.4394 0.126762 -434.098825 -434.090702 -434.089758 -434.131709 30.197 -1598.197652 -1607.320378 -1616.210298 -1488.709882 32559 gdb_32560 c1cocc(c1=O)CO 2.59838 1.506350 0.959190 2.2837 70.06 -0.2366 -0.0336 0.2030 1143.9309 0.113359 -457.801997 -457.794075 -457.793131 -457.834827 29.021 -1585.081459 -1593.442389 -1601.739313 -1482.657557 32560 gdb_32561 OCC1=COC=NC1=N 2.68639 1.508450 0.971810 1.9236 71.03 -0.2352 -0.0282 0.2070 1131.9509 0.114052 -453.965701 -453.957783 -453.956838 -453.998547 28.917 -1526.932082 -1535.294895 -1543.591191 -1424.158031 32561 gdb_32562 c1c(c(=O)nco1)CO 2.70321 1.514000 0.976320 3.7899 65.49 -0.2535 -0.0435 0.2101 1111.5120 0.101523 -473.860728 -473.852902 -473.851958 -473.893618 28.049 -1473.331519 -1480.863509 -1488.567437 -1377.322642 32562 gdb_32563 CCN1C(=N)OC=C1C 1.98082 1.857880 1.040760 3.4571 79.15 -0.1835 0.0378 0.2213 1176.9423 0.159182 -419.243317 -419.234130 -419.233186 -419.277513 33.923 -1837.129234 -1848.250576 -1858.919484 -1708.716420 32563 gdb_32564 CCN1C(=N)OC=C1N 1.99422 1.899130 1.065440 4.1469 75.42 -0.1766 0.0504 0.2270 1136.6202 0.148199 -435.287138 -435.278012 -435.277068 -435.321483 33.759 -1716.023134 -1726.293574 -1736.369486 -1594.081193 32564 gdb_32565 CCN1C(=N)OC=C1O 2.03346 1.881010 1.054520 3.8539 71.53 -0.1810 0.0433 0.2243 1123.0780 0.135574 -455.164243 -455.155267 -455.154323 -455.198391 32.945 -1651.176354 -1660.652368 -1670.135284 -1535.848358 32565 gdb_32566 CCn1c(c[nH]c1=O)C 1.94552 1.877600 1.038830 3.7060 78.07 -0.1838 0.0468 0.2306 1175.8162 0.159639 -419.280511 -419.271142 -419.270198 -419.314995 34.203 -1860.468804 -1871.475939 -1882.144847 -1732.236712 32566 gdb_32567 CCn1c(c[nH]c1=O)N 2.04510 1.836940 1.049930 4.5173 74.49 -0.1743 0.0583 0.2326 1142.5939 0.148545 -435.324129 -435.314781 -435.313837 -435.358389 34.157 -1739.235320 -1749.366453 -1759.442365 -1617.240040 32567 gdb_32568 CCn1c(c[nH]c1=O)O 2.08220 1.829260 1.048350 4.4686 70.44 -0.1784 0.0508 0.2292 1124.0086 0.135681 -455.201780 -455.192419 -455.191474 -455.236357 33.505 -1674.731160 -1683.965582 -1693.447871 -1559.672364 32568 gdb_32569 CCn1c(coc1=O)C 1.96883 1.877850 1.045350 4.9953 73.79 -0.2063 0.0311 0.2374 1157.0423 0.147310 -439.152550 -439.143529 -439.142585 -439.187113 32.590 -1792.443063 -1802.780019 -1812.855931 -1670.998109 32569 gdb_32570 CCn1c(coc1=O)N 2.07523 1.836940 1.058420 5.6215 70.35 -0.1960 0.0436 0.2396 1122.3239 0.136479 -455.196418 -455.187581 -455.186637 -455.230268 32.379 -1671.366456 -1680.929694 -1690.412610 -1555.851462 32570 gdb_32571 CCn1c(ccc1C)C 1.88192 1.826460 1.015500 2.0335 90.81 -0.1825 0.0481 0.2306 1256.0892 0.193974 -367.266808 -367.256904 -367.255960 -367.301350 36.760 -2136.807452 -2150.145783 -2162.593679 -1989.119444 32571 gdb_32572 CCn1c(ccc1N)C 1.87729 1.868640 1.016030 1.5799 87.03 -0.1746 0.0534 0.2281 1229.6262 0.182936 -383.312660 -383.302760 -383.301816 -383.347348 36.552 -2016.975823 -2029.427484 -2041.282384 -1875.756805 32572 gdb_32573 CCn1c(ccc1O)C 1.95362 1.831700 1.027980 1.0618 82.75 -0.1710 0.0611 0.2322 1202.0315 0.170441 -403.191588 -403.181919 -403.180975 -403.226022 35.780 -1953.272992 -1964.981055 -1976.242959 -1818.632151 32573 gdb_32574 CCn1c(cnc1O)C 1.93844 1.879420 1.036970 2.5986 77.96 -0.1918 0.0517 0.2434 1178.3837 0.159814 -419.262345 -419.253098 -419.252154 -419.296563 33.950 -1849.069475 -1860.153167 -1870.822075 -1720.670466 32574 gdb_32575 CCn1c(ccc1N)N 1.93587 1.851950 1.029290 0.4213 83.11 -0.1688 0.0600 0.2287 1196.7621 0.171984 -399.357700 -399.347795 -399.346851 -399.392766 36.311 -1896.634657 -1908.194001 -1919.455905 -1762.030212 32575 gdb_32576 CCn1c(ccc1O)N 1.99354 1.829230 1.029540 0.3764 78.89 -0.1689 0.0648 0.2338 1175.9524 0.159348 -419.236879 -419.227158 -419.226214 -419.271625 35.612 -1833.089331 -1843.875583 -1854.544491 -1705.021647 32576 gdb_32577 CCn1c(cnc1O)N 1.99124 1.865560 1.038960 2.1042 74.14 -0.1896 0.0550 0.2446 1151.9914 0.148718 -435.307307 -435.298006 -435.297062 -435.341904 33.766 -1728.679363 -1738.839989 -1748.915901 -1606.895554 32577 gdb_32578 CCn1c(ccc1O)O 1.94352 1.904820 1.039750 0.2521 74.50 -0.1606 0.0683 0.2289 1149.0526 0.146619 -439.114450 -439.104795 -439.103850 -439.149316 35.038 -1768.534970 -1778.474085 -1788.549370 -1647.280151 32578 gdb_32579 CCn1c(ncc1O)C 2.01431 1.813930 1.035980 3.0025 78.26 -0.1895 0.0478 0.2372 1177.8312 0.159250 -419.253484 -419.244016 -419.243071 -419.287864 34.428 -1843.509118 -1854.454130 -1865.122410 -1715.211765 32579 gdb_32580 CCn1c(cnc1O)O 2.03555 1.858310 1.048350 1.8798 70.09 -0.1814 0.0597 0.2410 1125.3858 0.136046 -455.184024 -455.174877 -455.173933 -455.218712 33.095 -1663.589110 -1672.957819 -1682.440735 -1548.599968 32580 gdb_32581 CCn1cc(c(c1)C)C 3.07162 1.049450 0.849650 1.7280 91.76 -0.1919 0.0532 0.2451 1471.6865 0.193450 -367.265837 -367.255582 -367.254638 -367.301522 37.153 -2136.198141 -2149.316216 -2161.764112 -1989.227375 32581 gdb_32582 CCn1cc(c(c1)N)C 3.14471 1.055170 0.856650 1.6609 88.51 -0.1704 0.0561 0.2264 1434.5153 0.182565 -383.309313 -383.299187 -383.298243 -383.344784 37.034 -2014.875551 -2027.185395 -2039.040295 -1874.147872 32582 gdb_32583 CCn1cc(c(c1)O)C 3.17446 1.055570 0.856580 1.7980 84.09 -0.1813 0.0511 0.2324 1412.3847 0.169883 -403.187312 -403.177282 -403.176337 -403.222845 36.167 -1950.589764 -1962.071296 -1973.332572 -1816.638555 32583 gdb_32584 CCn1cc(c(c1)N)N 3.24952 1.056400 0.864390 1.2535 84.98 -0.1666 0.0593 0.2259 1397.0816 0.171882 -399.353080 -399.343093 -399.342149 -399.388608 36.626 -1893.735566 -1905.243453 -1916.505357 -1759.421029 32584 gdb_32585 CCn1cc(c(c1)O)N 3.33884 1.049400 0.863970 3.1653 80.01 -0.1798 0.0451 0.2249 1376.5936 0.159921 -419.232165 -419.222725 -419.221781 -419.266854 35.009 -1830.131254 -1841.093836 -1851.762744 -1702.027801 32585 gdb_32586 CCn1cc(c(c1)O)O 3.29837 1.060210 0.868040 2.9474 76.13 -0.1823 0.0493 0.2316 1349.1765 0.146419 -439.108020 -439.098248 -439.097304 -439.143496 35.096 -1764.500087 -1774.365784 -1784.441696 -1643.628049 32586 gdb_32587 CCn1cc(cc1C)C 2.63014 1.208940 0.897890 1.9029 91.65 -0.1869 0.0509 0.2379 1398.5223 0.193672 -367.266469 -367.256353 -367.255409 -367.301684 36.993 -2136.594726 -2149.800026 -2162.247922 -1989.329032 32587 gdb_32588 CCn1cc(cc1N)C 2.77113 1.201750 0.912960 1.5972 87.74 -0.1764 0.0586 0.2350 1361.3345 0.182749 -383.311700 -383.301610 -383.300665 -383.347078 36.770 -2016.373415 -2028.705849 -2040.560122 -1875.587378 32588 gdb_32589 CCn1cc(cc1O)C 2.86988 1.193270 0.909940 1.0744 83.49 -0.1753 0.0646 0.2399 1343.8628 0.170177 -403.191236 -403.181377 -403.180433 -403.226221 36.046 -1953.052109 -1964.640945 -1975.902849 -1818.757025 32589 gdb_32590 CCn1cc(nc1C)C 2.65903 1.238140 0.914540 3.5043 86.96 -0.2019 0.0393 0.2412 1362.6236 0.182298 -383.332052 -383.322091 -383.321146 -383.367446 35.795 -2029.144478 -2041.557861 -2053.412133 -1888.368481 32590 gdb_32591 CCn1cc(nc1O)C 2.88638 1.224630 0.928860 2.2336 78.92 -0.1932 0.0552 0.2485 1308.1858 0.159496 -419.263835 -419.254444 -419.253500 -419.298553 34.234 -1850.004464 -1860.997794 -1871.666702 -1721.919209 32591 gdb_32592 CCn1cc(cc1C)N 2.62515 1.225610 0.903120 1.7583 88.12 -0.1663 0.0531 0.2194 1358.6800 0.182705 -383.309798 -383.299793 -383.298849 -383.344798 36.958 -2015.179893 -2027.565665 -2039.420565 -1874.156657 32592 gdb_32593 CCn1cc(cc1N)N 2.70237 1.229660 0.918750 1.8433 84.12 -0.1621 0.0590 0.2211 1321.6461 0.171754 -399.354974 -399.344927 -399.343983 -399.390829 36.707 -1894.924068 -1906.394305 -1917.656209 -1760.814727 32593 gdb_32594 CCn1cc(cc1O)N 2.83671 1.212300 0.914880 1.1823 79.82 -0.1603 0.0678 0.2282 1304.7812 0.159269 -419.234354 -419.224608 -419.223664 -419.269103 36.003 -1831.504871 -1842.275435 -1852.944343 -1703.439069 32594 gdb_32595 CCn1cc(nc1C)N 2.66818 1.254960 0.919510 3.0517 83.60 -0.1747 0.0407 0.2154 1323.3375 0.171636 -399.379169 -399.369447 -399.368503 -399.413983 35.592 -1910.106648 -1921.780825 -1933.042730 -1775.344070 32595 gdb_32596 CCn1cc(nc1O)N 2.81163 1.255620 0.930640 1.8880 75.44 -0.1700 0.0604 0.2304 1271.1128 0.148571 -435.310571 -435.301281 -435.300337 -435.345204 34.213 -1730.727553 -1740.895081 -1750.970993 -1608.966334 32596 gdb_32597 CCn1cc(cc1C)O 2.64050 1.225470 0.903220 2.0066 83.44 -0.1766 0.0483 0.2249 1332.6960 0.170109 -403.187829 -403.178004 -403.177060 -403.222706 36.038 -1950.914186 -1962.524357 -1973.786261 -1816.551331 32597 gdb_32598 CCn1cc(cc1N)O 2.69233 1.226970 0.899960 2.3402 79.74 -0.1713 0.0541 0.2254 1310.6149 0.159147 -419.233482 -419.223680 -419.222736 -419.268481 35.828 -1830.957683 -1841.693107 -1852.362015 -1703.048758 32598 gdb_32599 CCn1cc(cc1O)O 2.85207 1.212400 0.914640 2.0777 75.23 -0.1683 0.0628 0.2311 1279.0477 0.146518 -439.112079 -439.102407 -439.101463 -439.146864 35.199 -1767.047146 -1776.975594 -1787.051506 -1645.741499 32599 gdb_32600 CCn1cc(nc1C)O 2.68668 1.256580 0.921510 3.2225 79.01 -0.1882 0.0345 0.2227 1296.3729 0.159420 -419.260341 -419.250987 -419.250043 -419.294850 34.291 -1847.811947 -1858.828495 -1869.497403 -1719.595543 32600 gdb_32601 CCn1cc(nc1N)O 2.84494 1.238290 0.920360 3.1986 75.27 -0.1771 0.0443 0.2214 1272.7372 0.148741 -435.309623 -435.300472 -435.299528 -435.343631 33.995 -1730.132674 -1740.387426 -1750.463338 -1607.979262 32601 gdb_32602 CCn1cc(nc1O)O 2.84429 1.254320 0.932710 2.1045 70.88 -0.1821 0.0552 0.2373 1244.4926 0.136270 -455.191140 -455.182177 -455.181232 -455.225671 32.972 -1668.054464 -1677.538635 -1687.020923 -1552.966803 32602 gdb_32603 CCn1cc([nH]c1=O)C 2.77435 1.241020 0.919020 3.7354 79.76 -0.1838 0.0443 0.2281 1314.0587 0.159516 -419.281615 -419.272187 -419.271243 -419.316371 34.224 -1861.161574 -1872.131686 -1882.800594 -1733.100164 32603 gdb_32604 CCN1C=C(C)OC1=N 3.03031 1.212660 0.937710 3.2570 81.13 -0.1815 0.0363 0.2178 1301.9446 0.158854 -419.245885 -419.236528 -419.235584 -419.280812 34.013 -1838.740677 -1849.755342 -1860.424250 -1710.786572 32604 gdb_32605 CCn1cc(oc1=O)C 2.85805 1.247580 0.931940 4.6484 75.85 -0.2044 0.0290 0.2334 1287.8769 0.147148 -439.155401 -439.146316 -439.145372 -439.189957 32.661 -1794.232091 -1804.528886 -1814.604798 -1672.782744 32605 gdb_32606 CCn1cc([nH]c1=O)N 2.78101 1.256660 0.926700 4.4691 75.83 -0.1746 0.0540 0.2286 1274.1265 0.148571 -435.324389 -435.315099 -435.314154 -435.358878 34.022 -1739.398472 -1749.566001 -1759.641285 -1617.546892 32606 gdb_32607 CCN1C=C(N)OC1=N 2.97156 1.239480 0.947780 3.9581 77.20 -0.1681 0.0523 0.2203 1260.6261 0.147827 -435.289084 -435.279801 -435.278857 -435.323786 33.977 -1717.244267 -1727.416188 -1737.492100 -1595.526346 32607 gdb_32608 CCn1cc(oc1=O)N 2.85638 1.266060 0.935780 5.0244 72.15 -0.1852 0.0478 0.2329 1250.4819 0.136071 -455.199668 -455.190637 -455.189693 -455.234055 32.690 -1673.405861 -1682.847361 -1692.330277 -1558.227839 32608 gdb_32609 CCn1cc([nH]c1=O)O 2.80269 1.252750 0.926940 3.1896 71.30 -0.1861 0.0431 0.2292 1250.2778 0.135560 -455.199351 -455.190132 -455.189188 -455.233938 33.237 -1673.206940 -1682.530469 -1692.013385 -1558.154420 32609 gdb_32610 CCN1C=C(O)OC1=N 2.99821 1.237500 0.947310 2.0514 72.36 -0.1777 0.0489 0.2266 1236.5706 0.134970 -455.166379 -455.157142 -455.156198 -455.201389 33.119 -1652.516714 -1661.828947 -1671.311863 -1537.729630 32610 gdb_32611 CCn1cc(oc1=O)O 2.87655 1.265950 0.936640 3.0477 67.30 -0.1960 0.0480 0.2440 1225.5782 0.123302 -475.077111 -475.068134 -475.067190 -475.111658 31.801 -1608.771179 -1617.358012 -1626.247932 -1500.431122 32611 gdb_32612 CCN1C=CC(=N)N=C1 4.49680 1.030880 0.906380 6.5239 85.90 -0.2031 -0.0171 0.1860 1312.0463 0.150124 -398.168569 -398.160304 -398.159360 -398.202103 30.772 -1778.295873 -1789.107225 -1799.183137 -1656.101045 32612 gdb_32613 CCn1ccc(=O)cc1 4.43285 1.001670 0.884540 7.0512 84.04 -0.2105 -0.0087 0.2018 1330.2263 0.149510 -402.009499 -402.001282 -402.000337 -402.042879 30.876 -1839.353126 -1850.195226 -1860.270511 -1717.421852 32613 gdb_32614 CCn1ccc(=O)nc1 4.54631 1.025980 0.904320 8.0261 79.08 -0.2270 -0.0252 0.2018 1291.1199 0.137719 -418.066045 -418.057920 -418.056975 -418.099551 29.858 -1726.232078 -1736.242729 -1745.725018 -1610.757245 32614 gdb_32615 CCN1C=NC(=N)N=C1 4.55860 1.053100 0.929910 7.5304 80.78 -0.2239 -0.0357 0.1882 1273.6423 0.138202 -414.221334 -414.213113 -414.212168 -414.255312 29.773 -1662.802214 -1672.751996 -1682.234285 -1547.263374 32615 gdb_32616 CCn1cnc(=O)nc1 4.53316 1.052220 0.934420 8.7651 74.09 -0.2435 -0.0433 0.2002 1249.7162 0.125772 -434.120617 -434.112521 -434.111576 -434.154682 28.890 -1611.872328 -1621.011997 -1629.901289 -1503.125646 32616 gdb_32617 CCn1ccc(c1)C#C 4.58206 0.902920 0.805580 3.2317 90.59 -0.2009 0.0178 0.2187 1445.6280 0.147501 -364.824322 -364.815427 -364.814482 -364.858448 33.302 -1859.828744 -1870.246021 -1880.321306 -1738.621616 32617 gdb_32618 CCn1ccc(c1)C#N 4.61451 0.902750 0.806260 6.8992 83.73 -0.2305 -0.0036 0.2269 1415.2020 0.137665 -380.932929 -380.924505 -380.923561 -380.966722 30.832 -1779.376443 -1789.200096 -1798.683012 -1664.337728 32618 gdb_32619 CCn1cc(nc1)C#C 4.64623 0.922950 0.816380 4.6918 85.96 -0.2127 0.0067 0.2194 1411.3563 0.136204 -380.881902 -380.873236 -380.872292 -380.915865 31.882 -1747.356541 -1757.028338 -1766.511254 -1632.424503 32619 gdb_32620 CCn1cc(nc1)C#N 4.66102 0.923530 0.818110 8.0532 79.18 -0.2464 -0.0163 0.2301 1380.9451 0.126182 -396.988413 -396.980174 -396.979230 -397.022141 29.549 -1665.588981 -1674.639543 -1683.529463 -1556.886852 32620 gdb_32621 CCn1ccc(c1C)C 2.83087 1.242930 0.947940 1.8969 91.08 -0.1867 0.0504 0.2371 1337.7964 0.193540 -367.265438 -367.255211 -367.254267 -367.301333 36.996 -2135.947765 -2149.083411 -2161.531307 -1989.108776 32621 gdb_32622 CCn1ccc(c1N)C 2.91794 1.241280 0.949180 1.3735 87.31 -0.1847 0.0550 0.2397 1316.2526 0.182668 -383.312068 -383.301915 -383.300971 -383.347820 36.718 -2016.604338 -2028.897239 -2040.752139 -1876.052990 32622 gdb_32623 CCn1ccc(c1O)C 2.94526 1.269440 0.966160 1.0170 83.22 -0.1743 0.0579 0.2322 1282.2911 0.169964 -403.190332 -403.180293 -403.179349 -403.225879 36.052 -1952.484841 -1963.960725 -1975.222629 -1818.542417 32623 gdb_32624 CCn1ccc(c1C)N 2.85972 1.253290 0.951700 1.4155 87.38 -0.1751 0.0498 0.2249 1304.1202 0.182736 -383.309001 -383.298945 -383.298000 -383.344185 36.726 -2014.679768 -2027.033538 -2038.887810 -1873.771994 32624 gdb_32625 CCn1ccc(c1O)N 2.95166 1.274760 0.967280 1.3056 79.83 -0.1669 0.0503 0.2173 1251.7572 0.159330 -419.232044 -419.222360 -419.221416 -419.266679 35.625 -1830.055325 -1840.864795 -1851.533703 -1701.917987 32625 gdb_32626 CCn1ccc(c1C)O 2.85377 1.263830 0.956890 1.5580 83.32 -0.1751 0.0487 0.2237 1276.0031 0.169976 -403.188371 -403.178413 -403.177469 -403.223473 36.061 -1951.254296 -1962.781009 -1974.042913 -1817.032631 32626 gdb_32627 CCn1ccc(c1N)O 2.93831 1.260940 0.959730 0.4633 79.30 -0.1760 0.0530 0.2290 1254.0188 0.159208 -419.233955 -419.224087 -419.223143 -419.269407 35.690 -1831.254495 -1841.948503 -1852.617411 -1703.629832 32627 gdb_32628 CCn1ccc(c1O)O 2.97034 1.286490 0.973250 1.3582 75.15 -0.1716 0.0569 0.2285 1223.1907 0.146838 -439.110625 -439.101198 -439.100254 -439.144924 34.752 -1766.134748 -1776.216935 -1786.292847 -1644.524131 32628 gdb_32629 CCn1cnc(c1C)C 2.89571 1.250660 0.956040 3.7811 86.45 -0.2018 0.0389 0.2407 1311.8523 0.182468 -383.329046 -383.319087 -383.318143 -383.364409 35.619 -2027.258186 -2039.672824 -2051.527724 -1886.462736 32629 gdb_32630 CCn1cnc(c1O)C 3.02967 1.274830 0.974060 2.9560 78.93 -0.1903 0.0475 0.2377 1256.4790 0.158814 -419.252293 -419.242510 -419.241566 -419.287636 34.624 -1842.761755 -1853.509101 -1864.178009 -1715.068693 32630 gdb_32631 CCn1cnc(c1C)N 2.90741 1.268120 0.964260 3.2878 82.94 -0.1788 0.0393 0.2181 1274.2558 0.171887 -399.376453 -399.366753 -399.365809 -399.411051 35.250 -1908.402334 -1920.090316 -1931.352220 -1773.504214 32631 gdb_32632 CCn1cnc(c1O)N 3.03899 1.294470 0.983180 1.8625 74.86 -0.1898 0.0467 0.2366 1219.4928 0.148948 -435.301028 -435.291897 -435.290953 -435.335127 33.527 -1724.739234 -1735.006537 -1745.082449 -1602.642926 32632 gdb_32633 CCn1cnc(c1C)O 2.93543 1.270310 0.964940 3.1293 78.86 -0.1870 0.0342 0.2212 1250.6561 0.159553 -419.258318 -419.248948 -419.248004 -419.292570 34.164 -1846.542496 -1857.549004 -1868.217912 -1718.164823 32633 gdb_32634 CCn1cnc(c1N)O 3.00874 1.278620 0.974920 2.1588 74.77 -0.1895 0.0379 0.2274 1221.7342 0.148766 -435.303498 -435.294215 -435.293271 -435.337888 33.784 -1726.289182 -1736.461103 -1746.537015 -1604.375478 32634 gdb_32635 CCn1cnc(c1O)O 3.07703 1.293230 0.982150 2.0430 71.10 -0.1766 0.0418 0.2184 1196.1519 0.135649 -455.178483 -455.169141 -455.168197 -455.212800 33.492 -1660.112083 -1669.358428 -1678.841344 -1544.890135 32635 gdb_32636 CCn1ccn(c1=O)C 3.17507 1.268740 0.984400 3.2448 78.88 -0.1860 0.0387 0.2246 1247.0621 0.159665 -419.272228 -419.262872 -419.261928 -419.307164 33.516 -1855.271147 -1866.286440 -1876.955348 -1727.322689 32636 gdb_32637 CCn1ccc(c1)C=O 5.03041 0.855030 0.781970 6.0329 84.21 -0.2259 -0.0238 0.2021 1470.8942 0.148081 -402.005821 -401.997088 -401.996144 -402.040337 31.596 -1837.045148 -1847.563454 -1857.639366 -1715.826724 32637 gdb_32638 CCn1cc(nc1)C=O 5.07756 0.873430 0.792640 7.5689 79.64 -0.2378 -0.0336 0.2042 1437.5280 0.136656 -418.060095 -418.051573 -418.050629 -418.094217 30.326 -1722.498400 -1732.259930 -1741.742846 -1607.410112 32638 gdb_32639 CCc1ccn(c1)CC 3.69520 0.868160 0.803260 1.9844 91.03 -0.1959 0.0487 0.2447 1574.3355 0.194610 -367.260112 -367.250333 -367.249389 -367.295928 35.883 -2132.605652 -2146.022422 -2158.470318 -1985.717090 32639 gdb_32640 CCn1ccc(c1)CO 3.28466 0.953530 0.798900 3.0642 83.27 -0.2019 0.0399 0.2419 1483.8516 0.171454 -403.181272 -403.171843 -403.170898 -403.216533 34.411 -1946.799609 -1958.658274 -1969.919551 -1812.677718 32640 gdb_32641 CCn1ccc(c1)NC 4.81024 0.846770 0.768090 1.5571 88.72 -0.1643 0.0519 0.2162 1569.6498 0.183152 -383.296372 -383.286602 -383.285658 -383.331954 35.738 -2006.754957 -2019.288194 -2031.143094 -1866.096932 32641 gdb_32642 CCn1ccc(c1)OC 4.74063 0.867790 0.786400 1.6001 84.27 -0.1803 0.0470 0.2273 1521.7725 0.170755 -403.171705 -403.162230 -403.161285 -403.206910 34.448 -1940.796231 -1952.626030 -1963.887307 -1806.639199 32642 gdb_32643 CCc1cn(cn1)CC 4.64062 0.847920 0.779680 3.7156 86.74 -0.2115 0.0366 0.2481 1571.6454 0.183503 -383.323219 -383.313688 -383.312744 -383.358592 34.499 -2023.601691 -2036.284903 -2048.139803 -1882.812517 32643 gdb_32644 CCn1cc(nc1)CO 3.40224 0.973190 0.803830 2.3993 78.85 -0.2100 0.0388 0.2488 1455.0181 0.159738 -419.242091 -419.232632 -419.231688 -419.277936 33.350 -1836.359908 -1847.310567 -1857.979475 -1708.981856 32644 gdb_32645 CCn1cc(nc1)NC 3.57367 0.969100 0.812520 2.9788 83.86 -0.1754 0.0417 0.2171 1473.8625 0.172152 -399.364807 -399.355356 -399.354412 -399.399720 34.285 -1901.094364 -1912.938596 -1924.200500 -1766.393909 32645 gdb_32646 CCn1cc(nc1)OC 5.07040 0.881070 0.799180 2.9473 79.96 -0.1905 0.0339 0.2244 1484.2312 0.159768 -419.239889 -419.230631 -419.229687 -419.274809 33.001 -1834.978133 -1846.054922 -1856.723830 -1707.019635 32646 gdb_32647 CCn1cccc1C#C 2.04961 1.766400 1.023610 1.9190 89.77 -0.1980 0.0017 0.1996 1176.2742 0.147646 -364.826042 -364.817231 -364.816287 -364.859821 33.126 -1860.908060 -1871.378048 -1881.453960 -1739.483186 32647 gdb_32648 CCn1cccc1C#N 2.06313 1.777850 1.030860 4.4046 83.14 -0.2278 -0.0201 0.2077 1149.1146 0.137710 -380.932255 -380.923869 -380.922925 -380.965910 30.702 -1778.953502 -1788.801001 -1798.283917 -1663.828191 32648 gdb_32649 CCn1ccnc1C#C 1.98259 1.853800 1.032170 3.9957 84.84 -0.2152 -0.0130 0.2023 1153.3406 0.136313 -380.882194 -380.873591 -380.872647 -380.916036 31.729 -1747.539774 -1757.251103 -1766.734019 -1632.531807 32649 gdb_32650 CCn1ccnc1C#N 1.96947 1.879930 1.036420 5.7833 78.52 -0.2452 -0.0366 0.2086 1129.3710 0.126197 -396.985752 -396.977557 -396.976612 -397.019344 29.488 -1663.919180 -1672.997352 -1681.886645 -1555.131709 32650 gdb_32651 CCn1cncc1C#C 2.08237 1.760630 1.026640 3.6089 84.38 -0.2158 -0.0097 0.2061 1154.0141 0.136532 -380.884769 -380.876187 -380.875242 -380.918330 31.698 -1749.155610 -1758.880117 -1768.362405 -1633.971313 32651 gdb_32652 CCn1cncc1C#N 2.10284 1.768490 1.033590 3.9521 78.01 -0.2480 -0.0327 0.2153 1127.0478 0.126451 -396.989224 -396.981035 -396.980091 -397.022689 29.381 -1666.097891 -1675.179829 -1684.069749 -1557.230727 32652 gdb_32653 CCn1cccc1C=O 2.03961 1.627600 0.973030 4.7317 84.12 -0.2235 -0.0411 0.1824 1214.8809 0.148454 -402.003641 -401.995125 -401.994181 -402.037126 31.380 -1835.677178 -1846.331653 -1856.407565 -1713.811793 32653 gdb_32654 CCn1ccnc1C=O 2.10046 1.625910 0.985060 6.4507 79.63 -0.2398 -0.0555 0.1842 1188.8902 0.136756 -418.055243 -418.046845 -418.045901 -418.088792 30.279 -1719.453726 -1729.293067 -1738.775983 -1604.005875 32654 gdb_32655 CCn1cncc1C=O 2.04532 1.636890 0.975250 5.2029 78.48 -0.2427 -0.0534 0.1892 1194.3077 0.137027 -418.060621 -418.052214 -418.051270 -418.094191 30.161 -1722.828470 -1732.662163 -1742.145079 -1607.393796 32655 gdb_32656 CCc1cccn1CC 1.81353 1.718390 0.993480 2.0205 90.06 -0.1908 0.0469 0.2377 1286.1535 0.194917 -367.259252 -367.249673 -367.248729 -367.293945 35.747 -2132.065994 -2145.608266 -2158.056162 -1984.472740 32656 gdb_32657 CCn1cccc1CO 2.09483 1.469510 0.931110 3.3049 82.73 -0.1906 0.0475 0.2381 1290.9151 0.170993 -403.176615 -403.167028 -403.166084 -403.212646 34.566 -1943.877300 -1955.636819 -1966.898723 -1810.238591 32657 gdb_32658 CCn1cccc1NC 1.99112 1.626810 0.973310 2.2093 86.88 -0.1693 0.0599 0.2292 1279.1456 0.183634 -383.298827 -383.289361 -383.288416 -383.333354 35.302 -2008.295491 -2021.019491 -2032.873764 -1866.975444 32658 gdb_32659 CCn1cccc1OC 2.01987 1.666040 0.987310 1.4296 82.78 -0.1775 0.0610 0.2384 1249.0796 0.171057 -403.176436 -403.167035 -403.166091 -403.211336 34.320 -1943.764976 -1955.641211 -1966.903115 -1809.416554 32659 gdb_32660 CCc1nccn1CC 1.79653 1.774550 1.009180 3.7312 85.24 -0.2099 0.0357 0.2455 1257.2972 0.183754 -383.322140 -383.312761 -383.311817 -383.356844 34.401 -2022.924609 -2035.703202 -2047.558102 -1881.715631 32660 gdb_32661 CCn1ccnc1CO 2.02411 1.711880 1.046860 2.6999 78.08 -0.2200 0.0196 0.2396 1176.1536 0.160802 -419.245637 -419.236700 -419.235756 -419.279920 32.755 -1838.585055 -1849.863274 -1860.532182 -1710.226834 32661 gdb_32662 CCn1ccnc1OC 2.16355 1.608390 0.998250 2.5080 78.15 -0.1963 0.0512 0.2475 1225.3417 0.160023 -419.244889 -419.235668 -419.234724 -419.279738 32.897 -1838.115678 -1849.215685 -1859.884593 -1710.112627 32662 gdb_32663 CCc1cncn1CC 1.83017 1.716840 0.997280 4.0698 85.13 -0.2094 0.0342 0.2436 1264.0569 0.183816 -383.319596 -383.310208 -383.309264 -383.354222 34.340 -2021.328226 -2034.101171 -2045.956071 -1880.070302 32663 gdb_32664 CCn1cncc1CO 1.88398 1.702110 1.022540 2.4867 78.07 -0.2221 0.0183 0.2405 1204.7767 0.160831 -419.243926 -419.234955 -419.234011 -419.278047 32.744 -1837.511387 -1848.768271 -1859.437179 -1709.051509 32664 gdb_32665 CCn1cncc1OC 2.01643 1.691930 0.991750 3.5116 78.19 -0.1965 0.0461 0.2426 1224.9917 0.160076 -419.235453 -419.226321 -419.225377 -419.269909 32.815 -1832.194503 -1843.350358 -1854.019266 -1703.944841 32665 gdb_32666 CCn1ccccc1=O 2.85744 1.486620 1.059870 3.6791 82.40 -0.2108 -0.0340 0.1768 1145.3274 0.149830 -402.026826 -402.018826 -402.017882 -402.059543 30.600 -1850.225974 -1861.204244 -1871.280156 -1727.878662 32666 gdb_32667 CCn1cccnc1=O 2.93261 1.516600 1.083740 5.5017 78.09 -0.2323 -0.0533 0.1790 1110.3725 0.138023 -418.077620 -418.069733 -418.068789 -418.110363 29.569 -1733.495495 -1743.655493 -1753.138409 -1617.541872 32667 gdb_32668 CCn1ccncc1=O 2.93355 1.480830 1.066820 4.0305 78.45 -0.2251 -0.0561 0.1690 1121.4380 0.137915 -418.069033 -418.061126 -418.060182 -418.101804 29.650 -1728.107075 -1738.254523 -1747.737439 -1612.171022 32668 gdb_32669 CCn1cnccc1=O 2.88814 1.506630 1.073240 2.1826 77.11 -0.2392 -0.0438 0.1954 1116.3389 0.138392 -418.082923 -418.075058 -418.074114 -418.115596 29.439 -1736.823175 -1746.996979 -1756.479895 -1620.825627 32669 gdb_32670 CCN1C=NC=NC1=N 2.92580 1.526490 1.086550 2.6742 77.79 -0.2316 -0.0541 0.1775 1105.0373 0.139115 -414.235492 -414.227620 -414.226676 -414.268198 29.339 -1671.686486 -1681.855269 -1691.338185 -1555.349455 32670 gdb_32671 CCn1cncnc1=O 2.96789 1.534150 1.096720 4.3601 72.48 -0.2646 -0.0633 0.2013 1082.6523 0.126604 -434.137031 -434.129260 -434.128316 -434.169754 28.451 -1622.172261 -1631.515870 -1640.405790 -1512.583462 32671 gdb_32672 CCn1ccoc1=NC 2.14956 1.589630 0.987370 2.9333 80.66 -0.1818 0.0325 0.2143 1238.7344 0.158567 -419.227478 -419.217906 -419.216962 -419.263308 33.652 -1827.190119 -1838.069870 -1848.738778 -1699.802654 32672 gdb_32673 CCC1CC2=CC=CN12 3.33938 1.289390 0.985020 2.2573 86.72 -0.1942 0.0542 0.2484 1237.7978 0.172624 -366.024642 -366.016337 -366.015393 -366.058044 31.688 -1985.188727 -1997.753340 -2009.015244 -1850.156321 32673 gdb_32674 CCC1CC2=CN=CN12 3.35513 1.299350 0.995960 4.3259 82.02 -0.2131 0.0425 0.2556 1208.8722 0.161554 -382.081563 -382.073509 -382.072565 -382.114646 30.272 -1872.302996 -1884.135933 -1894.804841 -1743.447788 32674 gdb_32675 CCC1CC2=NC=CN12 3.46976 1.281860 0.990660 4.0574 81.79 -0.2134 0.0421 0.2555 1214.0035 0.161252 -382.083011 -382.074881 -382.073936 -382.116336 30.464 -1873.211629 -1884.996875 -1895.665156 -1744.508278 32675 gdb_32676 OCC1CC2=CC=CN12 3.24236 1.361470 1.029940 1.0656 79.23 -0.2023 0.0480 0.2503 1150.7502 0.149476 -401.945018 -401.937014 -401.936070 -401.978557 30.204 -1798.890718 -1809.866478 -1819.942390 -1677.059218 32676 gdb_32677 OCC1CC2=CN=CN12 3.36208 1.332430 1.017810 3.0624 74.74 -0.2209 0.0351 0.2560 1139.6838 0.138280 -418.001445 -417.993677 -417.992733 -418.034407 28.877 -1685.694997 -1695.929669 -1705.412585 -1569.878798 32677 gdb_32678 OCC1CC2=NC=CN12 3.51048 1.300280 1.003960 2.3387 74.47 -0.2206 0.0348 0.2554 1150.5207 0.137926 -418.002834 -417.994959 -417.994015 -418.036193 29.101 -1686.566607 -1696.734135 -1706.217051 -1570.999529 32678 gdb_32679 CCC1CN2C=CC=C12 3.42145 1.234510 0.965400 2.0188 87.12 -0.1955 0.0528 0.2482 1262.0584 0.172760 -366.021772 -366.013422 -366.012477 -366.055299 31.607 -1983.387777 -1995.924151 -2007.185428 -1848.433809 32679 gdb_32680 CCC1CN2C=CN=C12 3.39080 1.292300 0.997620 3.5428 82.21 -0.2142 0.0416 0.2559 1214.7072 0.161462 -382.080260 -382.072081 -382.071137 -382.113750 30.355 -1871.485352 -1883.239850 -1893.908758 -1742.885540 32680 gdb_32681 CCC1CN2C=NC=C12 3.46789 1.238020 0.970640 4.0915 82.40 -0.2145 0.0402 0.2547 1235.9729 0.161707 -382.078524 -382.070445 -382.069501 -382.111675 30.189 -1870.395996 -1882.213246 -1892.882154 -1741.583459 32681 gdb_32682 CNC1CN2C=CN=C12 3.48692 1.306940 1.137760 2.6957 78.32 -0.2160 0.0371 0.2530 1120.0828 0.150475 -398.115370 -398.107394 -398.106450 -398.148360 29.676 -1744.913021 -1755.905724 -1765.981636 -1622.376829 32682 gdb_32683 COC1CN2C=CC=C12 3.72659 1.254740 0.992700 1.2129 80.65 -0.2042 0.0414 0.2455 1195.3393 0.148945 -401.935322 -401.927284 -401.926340 -401.968481 29.838 -1792.806391 -1803.760815 -1813.836727 -1670.736437 32683 gdb_32684 COC1CN2C=CN=C12 3.72706 1.297120 1.017480 2.6181 75.77 -0.2216 0.0304 0.2520 1156.7674 0.137564 -417.992602 -417.984706 -417.983762 -418.025770 28.651 -1680.145935 -1690.300286 -1699.783202 -1564.459003 32684 gdb_32685 COC1CN2C=NC=C12 3.77401 1.259060 0.998910 3.2479 75.85 -0.2229 0.0316 0.2545 1169.0138 0.137817 -417.991486 -417.983675 -417.982731 -418.024462 28.463 -1679.445635 -1689.653324 -1699.136240 -1563.638221 32685 gdb_32686 OCC1CN2C=CC=C12 3.41014 1.273760 0.990700 1.9755 79.77 -0.2038 0.0421 0.2459 1185.8443 0.149682 -401.942789 -401.934803 -401.933858 -401.976061 30.065 -1797.492000 -1808.479055 -1818.554340 -1675.492956 32686 gdb_32687 OCC1CN2C=CN=C12 3.25650 1.416210 1.063850 3.9240 74.49 -0.2244 0.0254 0.2498 1106.6658 0.138642 -418.001747 -417.994114 -417.993170 -418.034572 28.526 -1685.884505 -1696.203890 -1705.686806 -1569.982337 32687 gdb_32688 OCC1CN2C=NC=C12 3.46936 1.271210 0.992340 3.3551 75.13 -0.2230 0.0306 0.2536 1163.4072 0.138536 -417.999080 -417.991338 -417.990394 -418.032023 28.705 -1684.210938 -1694.461925 -1703.944841 -1568.382817 32688 gdb_32689 CCN=C1C=CNC=N1 4.55002 0.961210 0.830950 5.5417 88.32 -0.2000 -0.0166 0.1834 1402.6578 0.149499 -398.165355 -398.156820 -398.155875 -398.200036 31.370 -1776.279059 -1786.920984 -1796.996268 -1654.803984 32689 gdb_32690 CCN=C1C=COC=C1 4.32783 0.951160 0.829550 2.0552 87.25 -0.2122 -0.0199 0.1922 1403.1071 0.148830 -401.972354 -401.964050 -401.963105 -402.006976 30.847 -1816.044304 -1826.831811 -1836.907096 -1694.892396 32690 gdb_32691 CCN=c1ccocn1 4.61324 0.962320 0.836570 2.5178 83.04 -0.2281 -0.0280 0.2000 1377.4239 0.137016 -418.033894 -418.025689 -418.024745 -418.067837 29.938 -1706.057036 -1716.017487 -1725.500403 -1590.856424 32691 gdb_32692 CCN=C1N=CNC=N1 4.60330 0.992730 0.858020 6.2382 83.33 -0.2197 -0.0350 0.1847 1353.4278 0.137562 -414.217426 -414.208978 -414.208034 -414.252226 30.352 -1660.349908 -1670.157247 -1679.640163 -1545.326881 32692 gdb_32693 CCN=c1ncocn1 4.70672 0.988390 0.859110 3.3074 78.24 -0.2468 -0.0441 0.2027 1334.0441 0.125078 -434.088542 -434.080424 -434.079480 -434.122646 29.004 -1591.744977 -1600.870840 -1609.760760 -1483.022768 32693 gdb_32694 CCN=c1[nH]c(co1)C 6.11800 0.795350 0.713190 3.7004 83.06 -0.1830 0.0364 0.2194 1624.2296 0.158038 -419.238062 -419.228264 -419.227320 -419.274024 34.703 -1833.831674 -1844.569608 -1855.238516 -1706.527041 32694 gdb_32695 CCN=c1[nH]c(co1)N 5.28748 0.871840 0.796720 4.0405 78.70 -0.1790 0.0482 0.2272 1466.2767 0.147963 -435.280782 -435.271555 -435.270610 -435.315499 33.920 -1712.034687 -1722.241749 -1732.317033 -1590.326179 32695 gdb_32696 CCN=c1[nH]c(co1)O 5.29356 0.870500 0.796370 3.7866 74.07 -0.1816 0.0436 0.2252 1440.2461 0.134922 -455.156767 -455.147463 -455.146519 -455.191840 33.435 -1646.485097 -1655.755288 -1665.238204 -1531.737546 32696 gdb_32697 CCN=c1[nH]cc(o1)C 3.34440 1.038400 0.847300 3.2878 82.45 -0.1818 0.0360 0.2178 1415.0372 0.158439 -419.239045 -419.229434 -419.228490 -419.274432 34.455 -1834.448515 -1845.303794 -1855.972702 -1706.783064 32697 gdb_32698 CCN=c1[nH]cc(o1)N 3.40316 1.048400 0.852860 3.7591 78.68 -0.1722 0.0513 0.2235 1376.1291 0.147639 -435.282427 -435.273070 -435.272126 -435.317368 34.167 -1713.066940 -1723.192425 -1733.268337 -1591.498993 32698 gdb_32699 CCN=c1[nH]cc(o1)O 3.56041 1.010510 0.834610 1.9695 74.33 -0.1807 0.0510 0.2318 1377.9248 0.134853 -455.159824 -455.150518 -455.149574 -455.194962 33.299 -1648.403392 -1657.672328 -1667.155244 -1533.696629 32699 gdb_32700 CCN=c1occ(o1)C 5.74897 0.826470 0.742560 3.4150 78.74 -0.2088 0.0239 0.2327 1564.9228 0.146183 -439.110869 -439.101674 -439.100730 -439.145956 32.790 -1766.287860 -1776.515630 -1786.591542 -1645.171721 32700 gdb_32701 CCN=c1occ(o1)N 6.07529 0.819660 0.734050 2.6710 74.56 -0.2113 0.0211 0.2324 1540.3529 0.135050 -455.155461 -455.146327 -455.145383 -455.190579 32.499 -1645.665570 -1655.042437 -1664.525353 -1530.946257 32701 gdb_32702 CCN=c1occ(o1)O 5.99389 0.826960 0.737590 1.8978 70.18 -0.2053 0.0448 0.2501 1504.6219 0.122222 -475.031919 -475.022739 -475.021795 -475.068149 31.866 -1580.412792 -1588.872241 -1597.762161 -1473.128833 32702 gdb_32703 CCN=c1n(cco1)C 2.95720 1.212160 0.929320 2.9767 81.57 -0.1823 0.0299 0.2122 1307.7417 0.158631 -419.226712 -419.217096 -419.216151 -419.263153 33.589 -1826.709447 -1837.561588 -1848.229868 -1699.705390 32703 gdb_32704 CCN=c1ccnc[nH]1 4.09630 1.050700 0.897740 2.4312 85.56 -0.2096 -0.0355 0.1740 1315.0117 0.150014 -398.169281 -398.161076 -398.160132 -398.202527 30.745 -1778.742659 -1789.591662 -1799.667574 -1656.367109 32704 gdb_32705 CCN=C1NC=NC=N1 4.67751 0.982640 0.856230 2.3820 81.64 -0.2248 -0.0569 0.1678 1353.4564 0.138502 -414.229572 -414.221382 -414.220438 -414.263503 29.644 -1667.971633 -1677.940868 -1687.423784 -1552.403300 32705 gdb_32706 CCN=c1cccco1 3.98238 1.085880 0.917850 2.6446 86.89 -0.2059 -0.0432 0.1627 1302.3952 0.148447 -401.981193 -401.972854 -401.971910 -402.014878 31.070 -1821.590856 -1832.356400 -1842.432312 -1699.850972 32706 gdb_32707 CCN=C1OC=CC=N1 4.07583 1.110370 0.938580 4.1324 82.37 -0.2260 -0.0638 0.1622 1264.8010 0.136355 -418.029283 -418.020985 -418.020041 -418.063403 30.211 -1703.163592 -1713.065685 -1722.548601 -1588.074049 32707 gdb_32708 CCN=C1OC=CN=C1 4.18368 1.062080 0.910610 2.2630 82.64 -0.2243 -0.0643 0.1600 1293.3616 0.136579 -418.024330 -418.016037 -418.015093 -418.058702 30.084 -1700.055540 -1709.960770 -1719.443686 -1585.124130 32708 gdb_32709 CCN=C1OC=NC=C1 4.25227 1.042660 0.898330 0.6807 81.98 -0.2291 -0.0536 0.1755 1306.5736 0.136937 -418.039418 -418.031150 -418.030206 -418.073984 29.957 -1709.523396 -1719.444313 -1728.927230 -1594.713722 32709 gdb_32710 CCN=C1OC=NC=N1 5.20006 0.968080 0.824460 2.6849 77.33 -0.2518 -0.0749 0.1769 1365.0707 0.124549 -434.091526 -434.083278 -434.082334 -434.125779 29.275 -1593.617464 -1602.661751 -1611.551671 -1484.988753 32710 gdb_32711 CNC=Nc1cnco1 6.39557 0.817210 0.727930 5.2937 83.66 -0.1932 -0.0129 0.1803 1499.4096 0.125139 -434.103811 -434.095040 -434.094096 -434.138714 30.103 -1601.326412 -1610.042512 -1618.932432 -1493.105582 32711 gdb_32712 CNC=Nc1ncco1 6.23595 0.836810 0.741210 3.1740 82.23 -0.1961 -0.0111 0.1850 1483.3426 0.125394 -434.107541 -434.098824 -434.097880 -434.142714 29.902 -1603.667020 -1612.417006 -1621.306926 -1495.615618 32712 gdb_32713 COC=Nc1ccc[nH]1 6.85112 0.731360 0.663610 1.7434 88.54 -0.1814 -0.0070 0.1744 1651.4970 0.136173 -418.038677 -418.029713 -418.028769 -418.074805 31.362 -1709.058412 -1718.542583 -1728.025499 -1595.228907 32713 gdb_32714 COC=Nc1ccco1 6.63532 0.774360 0.696520 2.7099 84.77 -0.1965 -0.0209 0.1755 1570.7273 0.123857 -437.909319 -437.900784 -437.899840 -437.943802 29.896 -1640.156041 -1649.020861 -1657.910781 -1532.031848 32714 gdb_32715 COC=Nc1cnc[nH]1 6.94070 0.734320 0.671840 3.3784 81.75 -0.1989 -0.0158 0.1831 1614.5217 0.125147 -434.096590 -434.087965 -434.087021 -434.131338 29.854 -1596.795169 -1605.602886 -1614.492806 -1488.477076 32715 gdb_32716 COC=Nc1cnco1 6.96347 0.768390 0.695100 4.5760 79.60 -0.2150 -0.0330 0.1820 1548.7091 0.112607 -453.968923 -453.960569 -453.959625 -454.003388 28.575 -1528.953916 -1537.043135 -1545.340059 -1427.195802 32716 gdb_32717 COC=Nc1[nH]ccn1 6.86479 0.766720 0.692740 1.0172 82.37 -0.1980 -0.0147 0.1833 1575.5500 0.125329 -434.104462 -434.095876 -434.094932 -434.139223 29.817 -1601.734920 -1610.567109 -1619.457029 -1493.424984 32717 gdb_32718 COC=Nc1ncco1 7.06074 0.773930 0.700610 2.4966 78.13 -0.2164 -0.0327 0.1837 1545.5982 0.112622 -453.971435 -453.962966 -453.962022 -454.007048 28.516 -1530.530219 -1538.547274 -1546.844198 -1429.492485 32718 gdb_32719 COC=Nc1cc[nH]c1 6.36552 0.732820 0.675770 3.8694 83.06 -0.1901 0.0106 0.2007 1636.1124 0.136264 -418.031246 -418.022418 -418.021474 -418.065782 31.493 -1704.395393 -1713.964905 -1723.447821 -1589.566893 32719 gdb_32720 COC=Nc1c[nH]cn1 6.77262 0.760310 0.686560 2.2172 81.04 -0.1974 0.0051 0.2025 1582.5421 0.125210 -434.099544 -434.090968 -434.090024 -434.134069 29.959 -1598.648831 -1607.487295 -1616.377215 -1490.190803 32720 gdb_32721 COC=Nc1ccoc1 6.45906 0.730990 0.677610 3.0077 77.89 -0.2086 -0.0032 0.2054 1614.2723 0.123904 -437.898765 -437.890240 -437.889296 -437.933169 29.910 -1633.533311 -1642.404406 -1651.294326 -1525.359545 32721 gdb_32722 COC=Nc1cocn1 6.93261 0.757160 0.685600 2.0733 76.27 -0.2169 -0.0113 0.2056 1562.7589 0.112745 -453.967830 -453.959494 -453.958550 -454.002289 28.566 -1528.268049 -1536.368563 -1544.665487 -1426.506170 32722 gdb_32723 Cc1cc[nH]c1CCO 2.93109 1.003370 0.796490 1.8735 82.96 -0.1923 0.0491 0.2415 1454.3302 0.170983 -403.187261 -403.177453 -403.176509 -403.223044 35.284 -1950.557761 -1962.178600 -1973.440504 -1816.763429 32723 gdb_32724 Cc1c([nH]cn1)CCO 3.05420 0.989200 0.793650 3.3552 78.73 -0.2088 0.0357 0.2445 1438.6051 0.159751 -419.249535 -419.239998 -419.239054 -419.284998 33.877 -1841.031085 -1851.932799 -1862.601707 -1713.413325 32724 gdb_32725 Cc1ccoc1CCO 2.96013 1.010840 0.796230 1.3348 79.06 -0.2098 0.0247 0.2345 1440.3095 0.158649 -423.058096 -423.048650 -423.047706 -423.093324 33.798 -1881.776499 -1892.735944 -1903.404852 -1754.371464 32725 gdb_32726 Cc1c(ocn1)CCO 3.10278 0.996980 0.796190 1.8351 74.86 -0.2288 0.0090 0.2379 1420.9184 0.147340 -439.121848 -439.112595 -439.111651 -439.156934 32.519 -1773.177282 -1783.368655 -1793.444567 -1652.060515 32726 gdb_32727 CCCc1c(cc[nH]1)C 2.88774 0.998230 0.790310 1.6996 90.66 -0.1890 0.0514 0.2404 1530.5255 0.194340 -367.266637 -367.256592 -367.255647 -367.302687 36.597 -2136.700148 -2149.950000 -2162.397269 -1989.958423 32727 gdb_32728 CCCc1c(cco1)C 2.91974 1.010120 0.795140 0.6448 86.70 -0.2062 0.0277 0.2339 1509.2532 0.182092 -387.137841 -387.128191 -387.127247 -387.173214 35.059 -2068.150437 -2080.759603 -2092.614503 -1927.721453 32728 gdb_32729 CCCc1c(nc[nH]1)C 3.01871 0.984780 0.787740 3.5001 86.35 -0.2054 0.0382 0.2436 1514.1519 0.183229 -383.329102 -383.319374 -383.318430 -383.364650 35.141 -2027.293326 -2039.852919 -2051.707819 -1886.613966 32729 gdb_32730 CCCc1c(nco1)C 3.06019 0.996520 0.795300 1.8814 82.42 -0.2251 0.0121 0.2372 1490.0245 0.170788 -403.201840 -403.192371 -403.191427 -403.237137 33.780 -1959.706214 -1971.539779 -1982.801683 -1825.606914 32730 gdb_32731 CCCc1c(cc[nH]1)N 2.99204 0.994970 0.791350 1.4645 87.14 -0.1719 0.0500 0.2218 1504.4362 0.183293 -383.310097 -383.300028 -383.299083 -383.346313 36.518 -2015.367518 -2027.713130 -2039.567402 -1875.107334 32731 gdb_32732 CCCc1c(cco1)N 3.00007 1.008260 0.799380 1.4473 83.45 -0.1857 0.0307 0.2163 1479.5785 0.171198 -403.181438 -403.171950 -403.171006 -403.216537 34.859 -1946.903776 -1958.725418 -1969.987322 -1812.680228 32732 gdb_32733 CCCc1c(nc[nH]1)N 3.11502 0.982290 0.789420 3.0290 83.03 -0.1793 0.0384 0.2177 1488.4132 0.172326 -399.376328 -399.366653 -399.365709 -399.412365 34.956 -1908.323895 -1920.027565 -1931.289469 -1774.328761 32733 gdb_32734 CCCc1c(nco1)N 3.16884 0.988890 0.794730 1.8898 79.27 -0.1960 0.0128 0.2088 1466.4901 0.160000 -419.248376 -419.239066 -419.238121 -419.283397 33.565 -1840.303802 -1851.347960 -1862.016241 -1712.408683 32734 gdb_32735 CCCc1c(cc[nH]1)O 3.02720 0.994710 0.791860 1.4043 83.36 -0.1781 0.0493 0.2274 1486.2649 0.170821 -403.189030 -403.179257 -403.178313 -403.224460 35.665 -1951.667824 -1963.310626 -1974.572530 -1817.651982 32735 gdb_32736 CCCc1c(cco1)O 3.05232 1.006030 0.797620 1.5409 79.61 -0.1956 0.0245 0.2200 1463.0123 0.158461 -423.058744 -423.049293 -423.048348 -423.093934 34.055 -1882.183125 -1893.139432 -1903.807713 -1754.754245 32736 gdb_32737 CCCc1c(nc[nH]1)O 3.18010 0.980100 0.790640 2.7428 79.17 -0.1907 0.0329 0.2236 1468.5678 0.160231 -419.257973 -419.248778 -419.247834 -419.292704 33.715 -1846.326006 -1857.442328 -1868.111236 -1718.248909 32737 gdb_32738 CCCc1c(nco1)O 3.22330 0.989330 0.796890 0.5584 75.48 -0.2102 0.0058 0.2160 1445.4034 0.147720 -439.128369 -439.119407 -439.118463 -439.162988 32.330 -1777.269268 -1787.643247 -1797.719159 -1655.859454 32738 gdb_32739 CCNc1c(cc[nH]1)C 2.50526 1.277190 0.980520 1.4138 86.58 -0.1772 0.0556 0.2329 1299.6906 0.183267 -383.306255 -383.296511 -383.295567 -383.341354 36.050 -2012.956628 -2025.506181 -2037.361081 -1871.995516 32739 gdb_32740 CCNc1c(cco1)C 3.03742 1.056850 0.810150 1.4431 84.77 -0.1763 0.0399 0.2162 1458.7175 0.170623 -403.179024 -403.169390 -403.168446 -403.214472 34.777 -1945.388969 -1957.118995 -1968.380899 -1811.384422 32740 gdb_32741 CCNc1c(nco1)C 3.18453 1.041190 0.812200 2.7580 80.60 -0.1932 0.0225 0.2157 1438.4043 0.159382 -419.242218 -419.232818 -419.231874 -419.277450 33.436 -1836.439601 -1847.427284 -1858.096192 -1708.676887 32741 gdb_32742 CCNc1c(cco1)N 3.07520 1.064010 0.827230 1.1551 80.32 -0.1860 0.0301 0.2161 1415.3775 0.160107 -419.224377 -419.215168 -419.214224 -419.258974 34.108 -1825.244213 -1836.351750 -1847.020658 -1697.083030 32742 gdb_32743 CCNc1c(nco1)N 3.25804 1.047350 0.816270 1.6991 76.97 -0.1900 0.0227 0.2127 1407.8687 0.148875 -435.288932 -435.279800 -435.278856 -435.323582 32.835 -1717.148886 -1727.415560 -1737.491472 -1595.398334 32743 gdb_32744 CCNc1c(cc[nH]1)O 3.13480 1.059190 0.835380 0.6426 79.66 -0.1787 0.0531 0.2318 1404.0336 0.159647 -419.228478 -419.218902 -419.217958 -419.263660 34.977 -1827.817628 -1838.694869 -1849.363777 -1700.023537 32744 gdb_32745 CCNc1c(cco1)O 3.14014 1.058390 0.819260 0.8590 77.28 -0.1758 0.0339 0.2097 1405.2934 0.147137 -439.098236 -439.088924 -439.087980 -439.133276 33.592 -1758.360539 -1768.514890 -1778.590802 -1637.214907 32745 gdb_32746 CCNc1c(nc[nH]1)O 2.79262 1.290930 0.976850 1.9689 74.78 -0.1900 0.0350 0.2250 1227.2554 0.149102 -435.296625 -435.287710 -435.286766 -435.330825 33.067 -1721.976312 -1732.379157 -1742.455069 -1599.943382 32746 gdb_32747 CCNc1c(nco1)O 3.30018 1.038910 0.825250 1.0333 72.93 -0.1919 0.0114 0.2033 1384.1091 0.136182 -455.166874 -455.157921 -455.156976 -455.201676 32.049 -1652.827331 -1662.317777 -1671.800065 -1537.909725 32747 gdb_32748 CCOc1c(cc[nH]1)C 3.00776 1.105180 0.853840 1.9900 83.31 -0.1882 0.0557 0.2439 1401.8602 0.170236 -403.183793 -403.174020 -403.173076 -403.219438 35.188 -1948.381560 -1960.024361 -1971.286266 -1814.500632 32748 gdb_32749 CCOc1c(cco1)C 3.02892 1.115250 0.846410 1.0819 79.99 -0.1968 0.0327 0.2295 1394.7960 0.158005 -423.056762 -423.047320 -423.046376 -423.092207 33.645 -1880.939402 -1891.901357 -1902.570265 -1753.670537 32749 gdb_32750 CCOc1c(nc[nH]1)C 2.62288 1.324860 1.009730 3.7090 78.40 -0.2041 0.0389 0.2430 1233.5285 0.159236 -419.243449 -419.234129 -419.233185 -419.278227 33.653 -1837.212065 -1848.249948 -1858.918856 -1709.164461 32750 gdb_32751 CCOc1c(nco1)C 3.16227 1.098990 0.848980 2.5371 75.88 -0.2160 0.0148 0.2308 1374.6486 0.146704 -439.118793 -439.109562 -439.108618 -439.154110 32.340 -1771.260242 -1781.465421 -1791.541333 -1650.288429 32751 gdb_32752 CCOc1c(cc[nH]1)N 2.69152 1.328620 0.995870 1.2891 79.11 -0.1691 0.0549 0.2240 1232.1327 0.159614 -419.226008 -419.216544 -419.215600 -419.260704 34.969 -1826.267681 -1837.215203 -1847.884111 -1698.168621 32752 gdb_32753 CCOc1c(cco1)N 3.10397 1.115400 0.857270 0.6236 76.37 -0.1822 0.0329 0.2151 1360.1333 0.147361 -439.099217 -439.090042 -439.089098 -439.133914 33.307 -1758.976125 -1769.216445 -1779.292357 -1637.615257 32753 gdb_32754 CCOc1c(nc[nH]1)N 2.69762 1.330320 1.013320 3.8213 75.17 -0.1768 0.0395 0.2163 1205.4349 0.148363 -435.288910 -435.279740 -435.278795 -435.323342 33.546 -1717.135080 -1727.377910 -1737.453194 -1595.247732 32754 gdb_32755 CCOc1c(nco1)N 3.26119 1.093180 0.852930 2.9610 72.61 -0.1903 0.0153 0.2056 1347.2806 0.135963 -455.163302 -455.154302 -455.153358 -455.197915 32.125 -1650.585868 -1660.046822 -1669.529738 -1535.549664 32755 gdb_32756 CCOc1c(cc[nH]1)O 3.13915 1.101280 0.857780 3.0408 75.72 -0.1799 0.0509 0.2307 1356.5381 0.146940 -439.103833 -439.094505 -439.093561 -439.138643 34.045 -1761.872707 -1772.017018 -1782.092930 -1640.582747 32756 gdb_32757 CCOc1c(cco1)O 3.15776 1.109220 0.854760 1.7775 72.32 -0.1922 0.0276 0.2198 1343.5510 0.134856 -458.975795 -458.966894 -458.965950 -459.010228 32.292 -1693.798648 -1703.322352 -1712.805268 -1579.009682 32757 gdb_32758 CCOc1c(nc[nH]1)O 2.95440 1.312800 0.967710 2.5617 71.56 -0.1906 0.0339 0.2245 1205.6134 0.136231 -455.169753 -455.160938 -455.159993 -455.204323 32.208 -1654.633929 -1664.210971 -1673.693260 -1539.570741 32758 gdb_32759 CCOc1c(nco1)O 3.29925 1.092870 0.859100 1.5512 68.75 -0.2068 0.0067 0.2135 1325.4508 0.123451 -475.041372 -475.032603 -475.031659 -475.076221 30.960 -1586.344635 -1595.061990 -1603.951910 -1478.194086 32759 gdb_32760 C[NH2+]CC1=C([O-])C=CO1 3.32714 0.702610 0.597620 4.2123 79.13 -0.2402 -0.0694 0.1708 1857.5378 0.144376 -439.090673 -439.079957 -439.079012 -439.129608 35.598 -1753.614689 -1762.888017 -1772.963301 -1634.913204 32760 gdb_32761 Cc1cc[nH]c1COC 3.05628 1.051860 0.804930 1.8039 84.53 -0.1924 0.0452 0.2377 1454.6159 0.170798 -403.179344 -403.169696 -403.168752 -403.214594 34.566 -1945.589772 -1957.311013 -1968.572917 -1811.460978 32761 gdb_32762 Cc1ccoc1COC 2.96254 1.078820 0.841390 1.1884 80.69 -0.2168 0.0159 0.2327 1406.8482 0.158213 -423.047137 -423.037732 -423.036788 -423.082439 33.205 -1874.899628 -1885.884801 -1896.553709 -1747.541029 32762 gdb_32763 Cc1c([nH]cn1)COC 3.21035 1.037960 0.808310 3.6584 80.13 -0.2097 0.0330 0.2427 1431.8308 0.159540 -419.241488 -419.232067 -419.231122 -419.276632 33.195 -1835.981520 -1846.956025 -1857.624305 -1708.163584 32763 gdb_32764 Cc1c(ocn1)COC 3.17792 1.091980 0.854760 2.4371 75.81 -0.2314 0.0049 0.2363 1358.1377 0.146917 -439.109711 -439.100461 -439.099517 -439.145383 31.965 -1765.561205 -1775.754461 -1785.830373 -1644.812158 32764 gdb_32765 COCc1c(cc[nH]1)N 3.12651 1.048590 0.809350 1.5704 81.51 -0.1735 0.0453 0.2188 1425.0669 0.159780 -419.223019 -419.213467 -419.212523 -419.258129 34.512 -1824.392056 -1835.284357 -1845.953265 -1696.552785 32765 gdb_32766 COCc1c(cco1)N 3.31099 1.109130 0.859820 1.0563 76.89 -0.1862 0.0256 0.2117 1339.3849 0.147791 -439.093281 -439.084232 -439.083288 -439.127698 32.818 -1755.251232 -1765.570618 -1775.646530 -1633.714661 32766 gdb_32767 COCc1c(nc[nH]1)N 3.26851 1.033070 0.814800 2.8915 77.26 -0.1854 0.0296 0.2150 1403.0135 0.148635 -435.289113 -435.279803 -435.278859 -435.324566 33.023 -1717.262465 -1727.417443 -1737.493355 -1596.015803 32767 gdb_32768 COCc1c(nco1)N 3.40211 1.111880 0.865620 2.3088 72.64 -0.1963 0.0104 0.2067 1312.9299 0.136454 -455.159507 -455.150620 -455.149676 -455.194087 31.539 -1648.204472 -1657.736333 -1667.219249 -1533.147559 32768 gdb_32769 COCc1c(cc[nH]1)O 3.16013 1.051330 0.812340 0.7987 77.21 -0.1838 0.0425 0.2263 1402.6475 0.147258 -439.101660 -439.092276 -439.091332 -439.136620 33.614 -1760.509130 -1770.618300 -1780.694212 -1639.313297 32769 gdb_32770 COCc1c(nc[nH]1)O 3.34932 1.034050 0.814890 2.5438 72.97 -0.1969 0.0272 0.2240 1381.5429 0.136555 -455.170399 -455.161512 -455.160568 -455.204978 31.730 -1655.039300 -1664.571161 -1674.054077 -1539.981760 32770 gdb_32771 COCc1c(nco1)O 3.27628 1.054360 0.841360 0.9670 69.42 -0.2217 -0.0030 0.2187 1346.4856 0.123904 -475.037680 -475.029025 -475.028081 -475.071986 30.419 -1584.027871 -1592.816762 -1601.706682 -1475.536585 32771 gdb_32772 c1c[nH]c(c1N)CCO 3.03431 1.006160 0.803540 0.9222 79.52 -0.1711 0.0524 0.2235 1420.8037 0.160118 -419.231159 -419.221527 -419.220582 -419.266277 35.204 -1829.499979 -1840.342080 -1851.010360 -1701.665729 32772 gdb_32773 c1[nH]c(c(n1)N)CCO 3.14886 0.996480 0.805400 2.3042 75.31 -0.1811 0.0376 0.2187 1400.0069 0.149021 -435.297026 -435.287680 -435.286736 -435.332180 33.652 -1722.227943 -1732.360331 -1742.436243 -1600.793657 32773 gdb_32774 c1coc(c1N)CCO 2.99936 1.252660 0.922360 1.4463 75.76 -0.1796 0.0348 0.2144 1243.4023 0.148494 -439.104430 -439.095596 -439.094651 -439.138671 33.067 -1762.247330 -1772.701630 -1782.776914 -1640.600318 32774 gdb_32775 c1nc(c(o1)CCO)N 3.20390 0.992530 0.798860 0.8832 71.74 -0.1985 0.0110 0.2095 1393.7517 0.136578 -455.168789 -455.159719 -455.158774 -455.203620 32.288 -1654.029010 -1663.446038 -1672.928326 -1539.129602 32775 gdb_32776 c1c[nH]c(c1O)CCO 3.05884 0.996450 0.796040 1.6115 75.61 -0.1832 0.0448 0.2280 1412.8653 0.147642 -439.110389 -439.100924 -439.099980 -439.145625 34.274 -1765.986656 -1776.044998 -1786.120910 -1644.964015 32776 gdb_32777 c1coc(c1O)CCO 3.06852 1.295570 0.946930 2.9802 71.67 -0.1890 0.0306 0.2195 1199.3732 0.136627 -458.987032 -458.978789 -458.977845 -459.020323 31.240 -1700.849967 -1710.786572 -1720.269488 -1585.344385 32777 gdb_32778 c1[nH]c(c(n1)O)CCO 3.20370 0.981050 0.793670 1.3760 71.51 -0.1958 0.0283 0.2241 1396.3274 0.136948 -455.179047 -455.170115 -455.169171 -455.213702 32.366 -1660.465998 -1669.969621 -1679.452537 -1545.456148 32778 gdb_32779 c1nc(c(o1)CCO)O 3.27074 0.989210 0.798140 1.5185 67.90 -0.2139 0.0028 0.2167 1375.9972 0.124263 -475.048309 -475.039562 -475.038617 -475.082721 31.066 -1590.697664 -1599.428825 -1608.318117 -1482.272894 32779 gdb_32780 Cc1c(cc[nH]1)CCO 2.99628 0.980890 0.786420 2.6020 82.91 -0.1923 0.0474 0.2398 1466.4474 0.170935 -403.187689 -403.177858 -403.176914 -403.223702 35.285 -1950.826335 -1962.432741 -1973.694645 -1817.176330 32780 gdb_32781 Cc1c(cco1)CCO 3.08314 0.968990 0.781390 1.2330 78.75 -0.2095 0.0238 0.2333 1455.9620 0.158607 -423.058140 -423.048697 -423.047753 -423.093419 33.782 -1881.804110 -1892.765437 -1903.434345 -1754.431078 32781 gdb_32782 Cc1c(nc[nH]1)CCO 3.02284 0.990120 0.790190 3.8134 78.88 -0.2102 0.0325 0.2427 1444.8587 0.160063 -419.251029 -419.241623 -419.240678 -419.286191 33.757 -1841.968583 -1852.952501 -1863.620781 -1714.161943 32782 gdb_32783 Cc1c(nco1)CCO 3.12195 0.978750 0.787930 1.6034 74.76 -0.2292 0.0064 0.2356 1431.1837 0.147546 -439.122755 -439.113594 -439.112650 -439.157664 32.438 -1773.746432 -1783.995537 -1794.071449 -1652.518596 32783 gdb_32784 CCCc1cc[nH]c1C 2.95395 0.979160 0.784320 1.8544 90.49 -0.1894 0.0501 0.2395 1537.7728 0.194262 -367.266801 -367.256724 -367.255780 -367.303152 36.592 -2136.803059 -2150.032832 -2162.480728 -1990.250215 32784 gdb_32785 CCCc1c([nH]cn1)C 3.00092 0.992060 0.789370 3.5061 86.54 -0.2063 0.0371 0.2434 1513.7804 0.183279 -383.329587 -383.319897 -383.318952 -383.364985 35.107 -2027.597668 -2040.181106 -2052.035379 -1886.824182 32785 gdb_32786 CCCc1ccoc1C 3.04114 0.966860 0.778440 0.6892 86.27 -0.2065 0.0268 0.2333 1528.7342 0.182045 -387.137531 -387.127886 -387.126942 -387.172923 35.052 -2067.955910 -2080.568213 -2092.423113 -1927.538848 32786 gdb_32787 CCCc1c(ocn1)C 3.09734 0.981910 0.788270 1.6943 82.30 -0.2258 0.0113 0.2371 1498.8036 0.170798 -403.201909 -403.192467 -403.191522 -403.237106 33.762 -1959.749513 -1971.600020 -1982.861297 -1825.587461 32787 gdb_32788 CCCc1cc[nH]c1N 3.02855 0.975200 0.783250 1.0626 86.10 -0.1909 0.0549 0.2458 1515.1976 0.183486 -383.311944 -383.302004 -383.301060 -383.347967 36.165 -2016.526527 -2028.953088 -2040.807988 -1876.145233 32788 gdb_32789 CCCc1ccoc1N 3.15334 0.970210 0.787840 1.4555 82.80 -0.1799 0.0402 0.2201 1492.5583 0.170963 -403.183483 -403.173911 -403.172967 -403.218871 34.989 -1948.187032 -1959.955963 -1971.217867 -1814.144834 32789 gdb_32790 CCCc1c(ocn1)N 3.22283 0.975040 0.785830 2.5417 79.09 -0.1976 0.0220 0.2195 1476.0310 0.159694 -419.246526 -419.237155 -419.236211 -419.281674 33.688 -1839.142910 -1850.148791 -1860.817699 -1711.327485 32790 gdb_32791 CCCc1cc[nH]c1O 3.10607 0.970870 0.783300 0.7610 82.32 -0.1771 0.0554 0.2325 1496.6050 0.170724 -403.189973 -403.180251 -403.179306 -403.225346 35.641 -1952.259565 -1963.934370 -1975.195647 -1818.207955 32791 gdb_32792 CCCc1c([nH]cn1)O 3.15689 0.983760 0.789020 2.5033 78.60 -0.1941 0.0456 0.2396 1469.4410 0.159654 -419.251135 -419.241760 -419.240816 -419.286074 34.079 -1842.035099 -1853.038470 -1863.707378 -1714.088524 32792 gdb_32793 CCNc1cc[nH]c1C 3.10693 1.012220 0.775650 1.3730 88.34 -0.1639 0.0528 0.2168 1510.7299 0.182970 -383.305445 -383.295538 -383.294594 -383.340705 36.311 -2012.448346 -2024.895614 -2036.750514 -1871.588263 32793 gdb_32794 CCNc1c([nH]cn1)C 3.15863 1.029530 0.794680 3.1524 84.81 -0.1703 0.0406 0.2109 1473.5947 0.171661 -399.371085 -399.361307 -399.360363 -399.406876 34.909 -1905.033865 -1916.672902 -1927.934806 -1770.884364 32794 gdb_32795 CCNc1ccoc1C 3.16885 1.002660 0.784600 1.4671 84.27 -0.1813 0.0312 0.2125 1487.7379 0.170598 -403.176246 -403.166609 -403.165665 -403.211925 34.663 -1943.645749 -1955.373892 -1966.635796 -1809.786157 32795 gdb_32796 CCNc1c(ocn1)C 3.26392 1.017130 0.795320 1.8468 80.70 -0.1880 0.0151 0.2031 1457.8371 0.159395 -419.243142 -419.233710 -419.232765 -419.278437 33.416 -1837.019420 -1847.987022 -1858.655303 -1709.296238 32796 gdb_32797 CCNc1c([nH]cn1)N 3.22246 1.069830 0.836230 2.3767 79.32 -0.1797 0.0425 0.2222 1391.9208 0.161368 -415.415512 -415.406148 -415.405204 -415.450503 34.119 -1784.308036 -1795.317682 -1805.986590 -1656.033902 32797 gdb_32798 CCNc1ccoc1N 3.24507 1.008540 0.790200 0.7804 80.40 -0.1795 0.0303 0.2098 1456.1182 0.160119 -419.224222 -419.214954 -419.214010 -419.258935 34.091 -1825.146950 -1836.217463 -1846.886371 -1697.058557 32798 gdb_32799 CCNc1c(ocn1)N 3.32225 1.023280 0.802040 2.0144 76.78 -0.1874 0.0148 0.2022 1425.0989 0.148877 -435.290115 -435.281059 -435.280115 -435.324579 32.887 -1717.891229 -1728.205594 -1738.281506 -1596.023961 32799 gdb_32800 CCNc1cc[nH]c1O 3.22576 1.009840 0.780690 0.8771 79.94 -0.1626 0.0564 0.2190 1461.1023 0.159366 -419.226915 -419.217268 -419.216324 -419.262464 35.190 -1826.836831 -1837.669519 -1848.338427 -1699.273037 32800 gdb_32801 CCNc1c([nH]cn1)O 3.22721 1.050190 0.830740 1.5896 75.28 -0.1937 0.0446 0.2383 1389.4597 0.149004 -435.294538 -435.285582 -435.284637 -435.328899 32.909 -1720.666701 -1731.043817 -1741.119102 -1598.734800 32801 gdb_32802 CCNc1ccoc1O 3.30471 1.005340 0.793490 0.7362 76.14 -0.1803 0.0309 0.2112 1434.3583 0.147235 -439.098609 -439.089392 -439.088447 -439.133517 33.387 -1758.594600 -1768.808564 -1778.883849 -1637.366136 32802 gdb_32803 CCOc1cc[nH]c1C 3.11898 1.062390 0.804430 1.1394 84.41 -0.1743 0.0497 0.2241 1452.1208 0.170380 -403.184354 -403.174577 -403.173633 -403.219777 35.239 -1948.733592 -1960.373884 -1971.635788 -1814.713357 32803 gdb_32804 CCOc1c([nH]cn1)C 3.17529 1.086580 0.822000 2.4924 80.51 -0.1850 0.0348 0.2198 1414.6594 0.159311 -419.251600 -419.242113 -419.241169 -419.286812 33.701 -1842.326891 -1853.259980 -1863.928888 -1714.551626 32804 gdb_32805 CCOc1ccoc1C 3.21432 1.051370 0.804200 1.5384 80.39 -0.1908 0.0254 0.2162 1436.3971 0.157961 -423.053879 -423.044419 -423.043475 -423.089206 33.675 -1879.130294 -1890.080953 -1900.749861 -1751.787382 32805 gdb_32806 CCOc1c(ocn1)C 3.28251 1.072720 0.820930 0.3995 76.51 -0.2032 0.0084 0.2115 1400.5861 0.146789 -439.121943 -439.112687 -439.111743 -439.157183 32.328 -1773.236895 -1783.426386 -1793.502298 -1652.216764 32806 gdb_32807 CCOc1cc[nH]c1N 3.19250 1.058790 0.806520 0.1340 79.73 -0.1766 0.0544 0.2310 1425.7277 0.159596 -419.228757 -419.219101 -419.218157 -419.264149 34.779 -1827.992703 -1838.819743 -1849.488651 -1700.330389 32807 gdb_32808 CCOc1c([nH]cn1)N 3.25321 1.081360 0.823460 1.5739 75.77 -0.1876 0.0390 0.2266 1388.8830 0.148532 -435.295377 -435.286027 -435.285083 -435.330422 33.266 -1721.193181 -1731.323059 -1741.398971 -1599.690496 32808 gdb_32809 CCOc1ccoc1N 3.27134 1.061700 0.834920 0.9413 76.19 -0.1800 0.0354 0.2155 1382.7399 0.147064 -439.097917 -439.088662 -439.087718 -439.132898 33.420 -1758.160364 -1768.350482 -1778.426394 -1636.977708 32809 gdb_32810 CCOc1c(ocn1)N 3.36444 1.070930 0.824350 1.0252 72.59 -0.2053 0.0079 0.2133 1374.3654 0.135766 -455.164632 -455.155562 -455.154618 -455.199354 32.133 -1651.420455 -1660.837483 -1670.320399 -1536.452649 32810 gdb_32811 CCOc1cc[nH]c1O 3.23614 1.068840 0.836010 0.9401 75.39 -0.1747 0.0596 0.2343 1379.0248 0.146951 -439.105403 -439.096071 -439.095127 -439.140311 34.045 -1762.857896 -1772.999697 -1783.075609 -1641.629432 32811 gdb_32812 CCOc1c([nH]cn1)O 3.33585 1.078020 0.823170 1.4014 72.10 -0.1750 0.0422 0.2172 1367.9996 0.135625 -455.170267 -455.160991 -455.160047 -455.205969 32.809 -1654.956469 -1664.244229 -1673.727145 -1540.603621 32812 gdb_32813 C[NH2+]CC1=C([O-])OC=C1 3.68520 1.078850 0.857000 3.4151 75.39 -0.1852 0.0408 0.2260 1335.1470 0.148934 -439.104808 -439.096401 -439.095457 -439.138036 31.542 -1762.484528 -1773.206775 -1783.282687 -1640.201849 32813 gdb_32814 C[NH2+]CC1=C([O-])OC=N1 3.52910 0.745160 0.635740 0.4557 74.94 -0.2343 -0.0791 0.1552 1744.2469 0.133570 -455.170530 -455.160309 -455.159365 -455.208081 34.024 -1655.121503 -1663.816268 -1673.299184 -1541.928920 32814 gdb_32815 Cc1c(cc[nH]1)COC 3.18832 1.066410 0.839020 1.3987 84.16 -0.1918 0.0427 0.2345 1407.2410 0.170821 -403.178744 -403.169133 -403.168189 -403.213766 34.618 -1945.213267 -1956.957725 -1968.219629 -1810.941401 32815 gdb_32816 Cc1c(nc[nH]1)COC 3.24162 1.094850 0.847680 2.7350 79.74 -0.2084 0.0333 0.2417 1372.0868 0.159607 -419.240685 -419.231317 -419.230373 -419.275653 33.224 -1835.477630 -1846.485393 -1857.154301 -1707.549253 32816 gdb_32817 Cc1c(cco1)COC 3.14714 1.017740 0.804240 1.3570 80.19 -0.2122 0.0233 0.2356 1444.5892 0.158123 -423.048590 -423.039163 -423.038219 -423.084053 33.246 -1875.811399 -1886.782766 -1897.451674 -1748.553829 32817 gdb_32818 Cc1c(nco1)COC 3.35702 1.094920 0.839310 1.3210 75.41 -0.2262 0.0117 0.2380 1356.7659 0.146957 -439.112372 -439.103133 -439.102189 -439.147789 31.990 -1767.231006 -1777.431165 -1787.507077 -1646.321945 32818 gdb_32819 COCc1cc[nH]c1N 3.40145 1.079990 0.848800 1.4606 80.28 -0.1776 0.0523 0.2299 1366.2441 0.160266 -419.225835 -419.216553 -419.215609 -419.260183 34.130 -1826.159122 -1837.220850 -1847.889758 -1697.841689 32819 gdb_32820 COCc1ccoc1N 3.52242 1.085510 0.853280 1.6526 76.34 -0.1780 0.0390 0.2169 1340.9742 0.147712 -439.098248 -439.089233 -439.088288 -439.132387 32.907 -1758.368069 -1768.708790 -1778.784075 -1636.657051 32820 gdb_32821 COCc1c(ocn1)N 3.53088 1.113070 0.862150 2.2063 72.19 -0.1945 0.0227 0.2172 1308.4075 0.136357 -455.160789 -455.151916 -455.150972 -455.195129 31.612 -1649.008938 -1658.549585 -1668.032501 -1533.801423 32821 gdb_32822 COCc1cc[nH]c1O 2.97875 1.273550 1.028500 1.0882 74.42 -0.1781 0.0586 0.2366 1188.8506 0.148408 -439.107804 -439.099054 -439.098110 -439.141405 32.700 -1764.364545 -1774.871556 -1784.947468 -1642.315927 32822 gdb_32823 c1c[nH]c(c1CCO)N 2.84278 1.259060 0.952970 0.8507 79.03 -0.1747 0.0598 0.2345 1246.4438 0.160944 -419.236766 -419.227637 -419.226693 -419.270658 34.452 -1833.018422 -1844.176160 -1854.845068 -1704.414845 32823 gdb_32824 c1coc(c1CCO)N 3.04694 1.239820 0.927410 1.9871 75.43 -0.1744 0.0421 0.2165 1240.2993 0.148288 -439.107976 -439.099118 -439.098174 -439.142076 33.202 -1764.472477 -1774.911717 -1784.987629 -1642.736986 32824 gdb_32825 c1nc(c(o1)N)CCO 3.22318 0.979220 0.793720 2.5023 71.55 -0.2014 0.0175 0.2189 1399.1426 0.136446 -455.167888 -455.158823 -455.157879 -455.202709 32.371 -1653.463625 -1662.883790 -1672.366706 -1538.557942 32825 gdb_32826 [NH3+]CCC1=C([O-])OC=C1 3.17055 1.272320 0.942650 4.4805 74.69 -0.1737 0.0497 0.2234 1222.8628 0.149557 -439.115702 -439.107593 -439.106649 -439.148717 31.217 -1769.320611 -1780.229855 -1790.305767 -1646.904273 32826 gdb_32827 [NH3+]CCC1=C([O-])OC=N1 3.17511 1.313940 0.963240 4.2990 70.66 -0.1911 0.0328 0.2240 1183.4578 0.138286 -455.179407 -455.171558 -455.170614 -455.212224 29.782 -1660.691901 -1670.875117 -1680.358033 -1544.528690 32827 gdb_32828 c1c[nH]c(c1CCO)O 3.05884 1.276860 0.948220 2.1985 74.96 -0.1669 0.0569 0.2238 1218.3436 0.148875 -439.120886 -439.112316 -439.111372 -439.154239 32.887 -1772.573618 -1783.193580 -1793.269492 -1650.369378 32828 gdb_32829 c1[nH]c(c(n1)CCO)O 3.14200 1.303120 0.953180 1.6526 70.82 -0.1853 0.0503 0.2355 1187.1109 0.137949 -455.183126 -455.175013 -455.174069 -455.216103 30.988 -1663.025607 -1673.043160 -1682.526077 -1546.962797 32829 gdb_32830 Cc1cc([nH]c1)CCO 5.05030 0.732600 0.679930 1.9905 83.98 -0.1928 0.0490 0.2419 1688.8502 0.171005 -403.188069 -403.178268 -403.177324 -403.223600 35.321 -1951.064788 -1962.690020 -1973.951924 -1817.112324 32830 gdb_32831 Cc1c[nH]c(n1)CCO 4.43695 0.789380 0.710910 2.2120 79.63 -0.2095 0.0355 0.2450 1606.7562 0.159822 -419.253406 -419.243890 -419.242946 -419.289265 33.946 -1843.460172 -1854.375064 -1865.043972 -1716.090905 32831 gdb_32832 Cc1cc(oc1)CCO 5.54651 0.736710 0.687210 1.3801 79.88 -0.2102 0.0252 0.2354 1659.4868 0.158657 -423.058958 -423.049500 -423.048556 -423.094066 33.817 -1882.317412 -1893.269327 -1903.938235 -1754.837076 32832 gdb_32833 Cc1coc(n1)CCO 4.29824 0.832060 0.706240 0.9115 74.96 -0.2289 0.0130 0.2419 1571.6826 0.147089 -439.124459 -439.115144 -439.114199 -439.159748 32.711 -1774.815708 -1784.968176 -1795.043460 -1653.826325 32833 gdb_32834 CCCc1cc(c[nH]1)C 5.04714 0.731480 0.678760 1.7010 91.74 -0.1894 0.0518 0.2412 1767.1843 0.194362 -367.267630 -367.257596 -367.256652 -367.303431 36.622 -2137.323264 -2150.580020 -2163.027916 -1990.425290 32834 gdb_32835 CCCc1cc(co1)C 5.40846 0.739280 0.689300 0.5769 87.60 -0.2066 0.0284 0.2350 1732.0586 0.182114 -387.138835 -387.129183 -387.128239 -387.174072 35.073 -2068.774181 -2081.382092 -2093.236992 -1928.259856 32835 gdb_32836 CCCc1cc(c[nH]1)N 5.06165 0.736400 0.681900 1.6930 88.07 -0.1688 0.0540 0.2229 1722.0153 0.183365 -383.310932 -383.300989 -383.300045 -383.346484 36.677 -2015.891488 -2028.316166 -2040.171066 -1875.214638 32836 gdb_32837 CCCc1cc(co1)N 5.47780 0.743380 0.691040 1.5270 83.96 -0.1870 0.0323 0.2192 1687.9158 0.171272 -403.182476 -403.173008 -403.172063 -403.217353 34.963 -1947.555130 -1959.389322 -1970.650599 -1813.192276 32837 gdb_32838 CCCc1cc(c[nH]1)O 5.10604 0.734620 0.680610 1.9209 83.53 -0.1794 0.0488 0.2281 1693.5636 0.170826 -403.188897 -403.179163 -403.178219 -403.224351 35.688 -1951.584365 -1963.251640 -1974.513544 -1817.583584 32838 gdb_32839 CCCc1cc(co1)O 5.52120 0.741880 0.690220 1.9820 79.62 -0.1980 0.0255 0.2235 1659.5691 0.158586 -423.058948 -423.049608 -423.048664 -423.093821 34.036 -1882.311137 -1893.337098 -1904.006006 -1754.683336 32839 gdb_32840 CCCc1[nH]cc(n1)C 4.50021 0.785430 0.713470 3.0876 87.24 -0.2053 0.0406 0.2458 1680.9783 0.183040 -383.332450 -383.322643 -383.321699 -383.368415 35.312 -2029.394226 -2041.904246 -2053.759146 -1888.976538 32840 gdb_32841 CCCc1nc(co1)C 5.21183 0.773590 0.715770 1.0710 83.06 -0.2261 0.0144 0.2404 1664.3159 0.170722 -403.204396 -403.194922 -403.193977 -403.239718 33.890 -1961.310127 -1973.140555 -1984.401831 -1827.226514 32841 gdb_32842 CCCc1nc(co1)N 5.23312 0.781140 0.720340 1.1447 79.67 -0.1963 0.0175 0.2138 1617.9596 0.159976 -419.251466 -419.242207 -419.241262 -419.286401 33.751 -1842.242805 -1853.318966 -1863.987247 -1714.293720 32842 gdb_32843 CCCc1[nH]cc(n1)O 4.33866 0.811620 0.715100 2.8074 79.48 -0.1919 0.0363 0.2282 1601.4143 0.160125 -419.260724 -419.251517 -419.250573 -419.295975 33.815 -1848.052283 -1859.161075 -1869.829983 -1720.301491 32843 gdb_32844 CCCc1nc(co1)O 5.29696 0.779840 0.719640 1.2664 75.40 -0.2124 0.0090 0.2214 1590.2080 0.147675 -439.130793 -439.121857 -439.120913 -439.165523 32.431 -1778.790350 -1789.180644 -1799.256556 -1657.450189 32844 gdb_32845 CCNc1cc(c[nH]1)C 5.21742 0.761750 0.701240 1.3936 88.53 -0.1801 0.0571 0.2373 1697.1961 0.183073 -383.307432 -383.297520 -383.296576 -383.343212 36.062 -2013.695206 -2026.139337 -2037.994237 -1873.161428 32845 gdb_32846 CCNc1cc(co1)C 6.23228 0.765440 0.698060 1.4302 85.62 -0.1752 0.0457 0.2209 1674.3742 0.170577 -403.180790 -403.171139 -403.170195 -403.216122 34.947 -1946.497150 -1958.216508 -1969.478412 -1812.419812 32846 gdb_32847 CCNc1cc(c[nH]1)N 4.55231 0.812350 0.697400 1.5609 84.91 -0.1552 0.0638 0.2190 1636.1322 0.171998 -399.351197 -399.341402 -399.340458 -399.386024 36.362 -1892.553966 -1904.182336 -1915.444240 -1757.799546 32847 gdb_32848 CCNc1cc(co1)N 6.33478 0.770180 0.699580 2.1140 81.86 -0.1652 0.0527 0.2179 1630.1908 0.159768 -419.224664 -419.215201 -419.214257 -419.259507 34.880 -1825.424309 -1836.372458 -1847.041366 -1697.417493 32848 gdb_32849 CCNc1cc(c[nH]1)O 4.61234 0.809220 0.695870 2.6664 80.38 -0.1626 0.0598 0.2224 1609.9194 0.159254 -419.229169 -419.219453 -419.218509 -419.264098 35.537 -1828.251237 -1839.040626 -1849.709534 -1700.298386 32849 gdb_32850 CCNc1cc(co1)O 6.41925 0.768720 0.697850 2.8514 77.40 -0.1717 0.0475 0.2193 1602.1037 0.147045 -439.101364 -439.091992 -439.091048 -439.136201 34.022 -1760.323387 -1770.440087 -1780.515999 -1639.050370 32850 gdb_32851 CCNc1nc(co1)C 6.16499 0.798130 0.720250 1.7313 80.93 -0.1932 0.0392 0.2324 1613.0570 0.159453 -419.252190 -419.242812 -419.241868 -419.287054 33.674 -1842.697121 -1853.698609 -1864.367517 -1714.703483 32851 gdb_32852 CCNc1nc(co1)N 6.22333 0.805430 0.724010 1.1491 77.25 -0.1761 0.0459 0.2220 1567.1255 0.148666 -435.299572 -435.290365 -435.289421 -435.334076 33.609 -1723.825581 -1734.045193 -1744.121105 -1601.983414 32852 gdb_32853 CCNc1[nH]cc(n1)O 5.87559 0.794520 0.710950 3.7771 76.54 -0.1705 0.0594 0.2299 1573.9475 0.148613 -435.304938 -435.295713 -435.294769 -435.339379 33.839 -1727.192795 -1737.401111 -1747.477023 -1605.311094 32853 gdb_32854 CCNc1nc(co1)O 6.28758 0.804670 0.723450 2.6959 72.91 -0.1867 0.0394 0.2261 1538.9544 0.136357 -455.179156 -455.170261 -455.169317 -455.213423 32.342 -1660.534396 -1670.061238 -1679.544154 -1545.281073 32854 gdb_32855 CCOc1cc(c[nH]1)C 3.45887 0.985720 0.820360 1.1750 83.30 -0.1749 0.0678 0.2427 1462.1441 0.170581 -403.185325 -403.175710 -403.174766 -403.220191 35.289 -1949.342903 -1961.084852 -1972.346756 -1814.973146 32855 gdb_32856 CCOc1cc(co1)C 6.42877 0.795460 0.717370 0.8401 80.87 -0.1882 0.0438 0.2320 1614.3404 0.157847 -423.057601 -423.048084 -423.047140 -423.093551 33.863 -1881.465882 -1892.380774 -1903.049682 -1754.513909 32856 gdb_32857 CCOc1cc(c[nH]1)N 3.50221 0.992650 0.823990 1.4469 79.57 -0.1607 0.0734 0.2341 1422.6290 0.159536 -419.228552 -419.218975 -419.218030 -419.263176 35.380 -1827.864064 -1838.740677 -1849.408958 -1699.719823 32857 gdb_32858 CCOc1cc(co1)N 6.49551 0.800800 0.720140 1.1107 77.13 -0.1765 0.0510 0.2275 1569.7912 0.147042 -439.101820 -439.092502 -439.091558 -439.136985 33.791 -1760.609531 -1770.760117 -1780.836029 -1639.542338 32858 gdb_32859 CCOc1cc(c[nH]1)O 4.80083 0.832900 0.716140 2.3878 75.95 -0.1686 0.0687 0.2373 1554.6854 0.146610 -439.108257 -439.098645 -439.097701 -439.143152 34.603 -1764.648807 -1774.614905 -1784.690817 -1643.412186 32859 gdb_32860 CCOc1[nH]cc(n1)C 4.42076 0.891030 0.751970 1.9680 79.76 -0.1926 0.0582 0.2509 1541.5252 0.159202 -419.257965 -419.248506 -419.247562 -419.292847 33.971 -1846.320986 -1857.271645 -1867.940553 -1718.338643 32860 gdb_32861 CCOc1nc(co1)C 6.29698 0.831060 0.744390 2.5014 76.19 -0.2124 0.0322 0.2446 1550.6498 0.146775 -439.125102 -439.115950 -439.115006 -439.159785 32.455 -1775.219196 -1785.473948 -1795.549860 -1653.849543 32861 gdb_32862 CCOc1[nH]cc(n1)N 4.47255 0.899990 0.757030 1.7804 76.12 -0.1695 0.0635 0.2331 1498.0520 0.148304 -435.304540 -435.295170 -435.294226 -435.339155 33.983 -1726.943046 -1737.060374 -1747.136286 -1605.170532 32862 gdb_32863 CCOc1nc(co1)N 6.35219 0.839010 0.748680 2.1982 72.59 -0.1894 0.0393 0.2288 1505.0439 0.135997 -455.172718 -455.163752 -455.162808 -455.206988 32.385 -1656.494493 -1665.976782 -1675.459698 -1541.243053 32863 gdb_32864 CCOc1[nH]cc(n1)O 4.53148 0.898220 0.756720 2.3016 71.83 -0.1816 0.0582 0.2398 1471.8992 0.136079 -455.185177 -455.176183 -455.175239 -455.219447 32.682 -1664.312628 -1673.777346 -1683.260262 -1549.061187 32864 gdb_32865 CCOc1nc(co1)O 6.41913 0.838140 0.748300 2.2849 68.30 -0.2031 0.0318 0.2348 1477.2314 0.123746 -475.052141 -475.043515 -475.042571 -475.086135 31.025 -1593.102279 -1601.909368 -1610.799288 -1484.415210 32865 gdb_32866 C[NH2+]CC1=CC([O-])=CO1 3.29728 0.536460 0.473440 5.9278 91.72 -0.1902 -0.1097 0.0805 2292.1387 0.142627 -439.040219 -439.029248 -439.028304 -439.081472 36.232 -1721.954349 -1731.067663 -1741.143575 -1604.707430 32866 gdb_32867 Cc1coc(n1)CNC 5.72476 0.791210 0.726200 1.6923 79.86 -0.2250 0.0096 0.2346 1613.2229 0.159504 -419.236178 -419.226843 -419.225899 -419.271210 33.045 -1832.649447 -1843.677918 -1854.346826 -1704.761230 32867 gdb_32868 CNCc1nc(co1)N 3.74683 0.970080 0.899060 2.2226 74.99 -0.2001 0.0100 0.2100 1356.8572 0.148982 -435.284227 -435.275136 -435.274191 -435.319231 32.917 -1714.196456 -1724.488858 -1734.564143 -1592.668043 32868 gdb_32869 CNCc1nc(co1)O 5.84379 0.797100 0.729570 1.4029 72.18 -0.2166 0.0040 0.2206 1539.5975 0.136468 -455.162504 -455.153716 -455.152772 -455.196903 31.577 -1650.085116 -1659.679101 -1669.162017 -1534.914624 32869 gdb_32870 Cc1cc([nH]c1)COC 6.01829 0.764280 0.697930 1.7544 85.45 -0.1929 0.0447 0.2376 1665.2999 0.170716 -403.180112 -403.170420 -403.169476 -403.215426 34.633 -1946.071699 -1957.765329 -1969.027233 -1811.983066 32870 gdb_32871 Cc1cc(oc1)COC 5.46348 0.773870 0.719090 1.1661 81.58 -0.2163 0.0157 0.2320 1633.2385 0.158185 -423.047596 -423.038179 -423.037234 -423.082769 33.237 -1875.187655 -1886.165297 -1896.833578 -1747.748107 32871 gdb_32872 COCc1cc(c[nH]1)N 6.11349 0.767770 0.699300 1.4093 81.81 -0.1711 0.0463 0.2174 1621.8310 0.159828 -419.223371 -419.213838 -419.212894 -419.258236 34.599 -1824.612939 -1835.517163 -1846.186071 -1696.619929 32872 gdb_32873 COCc1cc(co1)N 4.55698 0.835020 0.712740 1.0995 76.74 -0.1876 0.0318 0.2194 1570.8402 0.147174 -439.090850 -439.081523 -439.080579 -439.126085 33.262 -1753.725758 -1763.870696 -1773.946608 -1632.702489 32873 gdb_32874 COCc1cc(c[nH]1)O 6.21136 0.766600 0.697750 2.4765 77.24 -0.1817 0.0419 0.2236 1592.6489 0.147217 -439.101205 -439.091846 -439.090902 -439.135973 33.663 -1760.223613 -1770.348471 -1780.424383 -1638.907298 32874 gdb_32875 Cc1c[nH]c(n1)COC 6.19381 0.797560 0.717610 2.8922 80.25 -0.2056 0.0416 0.2472 1602.5377 0.159261 -419.244779 -419.235232 -419.234288 -419.280422 33.421 -1838.046652 -1848.942091 -1859.610999 -1710.541843 32875 gdb_32876 Cc1coc(n1)COC 5.50915 0.808170 0.744140 1.0052 76.83 -0.2335 0.0023 0.2358 1568.9666 0.146749 -439.111341 -439.102098 -439.101154 -439.146475 32.091 -1766.584045 -1776.781693 -1786.857605 -1645.497398 32876 gdb_32877 COCc1[nH]cc(n1)N 6.26471 0.802880 0.720500 2.4743 76.82 -0.1779 0.0425 0.2204 1558.2259 0.148509 -435.291893 -435.282556 -435.281612 -435.326997 33.292 -1719.006940 -1729.144975 -1739.220887 -1597.541278 32877 gdb_32878 COCc1nc(co1)N 5.51627 0.815970 0.748950 0.4665 73.56 -0.2019 0.0043 0.2062 1523.2734 0.136022 -455.158438 -455.149426 -455.148482 -455.193149 31.933 -1647.533665 -1656.987088 -1666.470004 -1532.558956 32878 gdb_32879 COCc1[nH]cc(n1)O 6.35772 0.802860 0.719960 3.1847 72.32 -0.1916 0.0369 0.2285 1528.6383 0.136280 -455.172870 -455.163881 -455.162937 -455.207994 31.964 -1656.589875 -1666.057730 -1675.540646 -1541.874327 32879 gdb_32880 COCc1nc(co1)O 5.56458 0.815530 0.749230 1.6402 69.30 -0.2191 -0.0044 0.2147 1495.0182 0.123698 -475.037452 -475.028758 -475.027814 -475.071972 30.623 -1583.884799 -1592.649217 -1601.539137 -1475.527800 32880 gdb_32881 c1c(c[nH]c1CCO)N 5.09357 0.736660 0.681940 2.7279 80.29 -0.1716 0.0510 0.2227 1645.0229 0.160008 -419.231375 -419.221669 -419.220725 -419.266613 35.378 -1829.635521 -1840.431186 -1851.100094 -1701.876572 32881 gdb_32882 c1c(nc([nH]1)CCO)N 4.44449 0.799240 0.714700 2.5773 76.30 -0.1820 0.0371 0.2190 1561.5068 0.149108 -435.300612 -435.291333 -435.290389 -435.335623 33.826 -1724.478191 -1734.652622 -1744.728534 -1602.954170 32882 gdb_32883 c1c(coc1CCO)N 5.58838 0.741580 0.690050 1.2408 76.30 -0.1898 0.0291 0.2189 1614.5660 0.147823 -439.102669 -439.093399 -439.092455 -439.137405 33.707 -1761.142287 -1771.322993 -1781.398905 -1639.805891 32883 gdb_32884 c1c(nc(o1)CCO)N 4.34927 0.840760 0.711340 1.8096 71.56 -0.1987 0.0163 0.2151 1526.6034 0.136333 -455.171376 -455.162268 -455.161324 -455.206426 32.569 -1655.652376 -1665.045558 -1674.528474 -1540.890393 32884 gdb_32885 [NH3+]CCC1=CC([O-])=CO1 4.27027 0.994220 0.858360 11.4378 79.00 -0.1505 0.0037 0.1542 1335.4045 0.146350 -439.011991 -439.003532 -439.002588 -439.045607 32.352 -1704.241025 -1714.930641 -1725.006553 -1582.201820 32885 gdb_32886 c1c(c[nH]c1CCO)O 5.11718 0.735690 0.681220 1.7451 75.86 -0.1826 0.0458 0.2284 1616.3295 0.147477 -439.109336 -439.099853 -439.098909 -439.144425 34.372 -1765.325889 -1775.372936 -1785.448848 -1644.211004 32886 gdb_32887 c1c(nc([nH]1)CCO)O 4.49594 0.798010 0.713890 1.7578 71.96 -0.1961 0.0299 0.2261 1534.4120 0.136900 -455.181455 -455.172549 -455.171605 -455.216154 32.480 -1661.977039 -1671.496978 -1680.979894 -1546.994800 32887 gdb_32888 c1c(nc(o1)CCO)O 5.43724 0.777040 0.717480 1.4954 67.83 -0.2157 0.0050 0.2207 1519.3986 0.124119 -475.050379 -475.041614 -475.040670 -475.085114 31.201 -1591.996608 -1600.716473 -1609.606393 -1483.774523 32888 gdb_32889 CCCc1ccn(c1)C 4.96360 0.738190 0.682730 1.9543 91.51 -0.1966 0.0478 0.2444 1752.7528 0.194430 -367.257740 -367.247787 -367.246843 -367.293723 35.945 -2131.117200 -2144.424784 -2156.872680 -1984.333433 32889 gdb_32890 CCCc1cn(cn1)C 5.46192 0.746540 0.695850 3.6026 87.22 -0.2124 0.0357 0.2481 1711.4186 0.183391 -383.320884 -383.311212 -383.310268 -383.356423 34.531 -2022.136457 -2034.731190 -2046.586091 -1881.451450 32890 gdb_32891 CCNc1ccn(c1)C 5.94304 0.755840 0.682150 1.4983 89.49 -0.1647 0.0520 0.2167 1707.8300 0.182976 -383.296576 -383.286652 -383.285708 -383.332517 35.767 -2006.882969 -2019.319569 -2031.174469 -1866.450219 32891 gdb_32892 CCNc1cn(cn1)C 4.85041 0.820860 0.713640 2.9152 84.72 -0.1757 0.0414 0.2171 1624.7122 0.172014 -399.365029 -399.355492 -399.354548 -399.400043 34.297 -1901.233671 -1913.023937 -1924.285841 -1766.596595 32892 gdb_32893 CCOc1ccn(c1)C 6.04022 0.783960 0.703150 1.4235 85.05 -0.1801 0.0474 0.2275 1647.2154 0.170476 -403.174475 -403.164807 -403.163863 -403.210040 34.581 -1942.534431 -1954.243121 -1965.505025 -1808.603302 32893 gdb_32894 CCOc1cn(cn1)C 6.51931 0.800160 0.722350 2.7292 80.86 -0.1905 0.0338 0.2243 1598.8221 0.159414 -419.242639 -419.233254 -419.232310 -419.277751 33.164 -1836.703783 -1847.700878 -1858.369786 -1708.865767 32894 gdb_32895 Cn1ccc(c1)CCO 5.03465 0.737560 0.682580 2.7082 83.78 -0.1995 0.0449 0.2443 1675.9396 0.171087 -403.178493 -403.168772 -403.167827 -403.214207 34.651 -1945.055762 -1956.731194 -1967.992471 -1811.218132 32895 gdb_32896 Cn1cc(nc1)CCO 5.48500 0.743200 0.694250 4.0205 79.48 -0.2162 0.0309 0.2471 1638.6413 0.160078 -419.242248 -419.232816 -419.231871 -419.277684 33.236 -1836.458427 -1847.426029 -1858.094310 -1708.823724 32896 gdb_32897 Cn1ccc(c1)COC 4.21271 0.852810 0.719040 0.9889 84.44 -0.1965 0.0495 0.2460 1603.1973 0.170521 -403.169177 -403.159412 -403.158468 -403.205447 34.146 -1939.209888 -1950.857710 -1962.119614 -1805.721153 32897 gdb_32898 Cn1cc(nc1)COC 4.50687 0.853210 0.727240 2.6546 79.90 -0.2127 0.0366 0.2493 1574.3091 0.159398 -419.231911 -419.222411 -419.221467 -419.267558 32.790 -1829.971866 -1840.896798 -1851.565706 -1702.469568 32898 gdb_32899 Cc1ccc([nH]1)CCO 4.27385 0.779400 0.696840 2.2038 84.45 -0.1883 0.0459 0.2342 1645.7066 0.170998 -403.190122 -403.180343 -403.179398 -403.225728 35.201 -1952.353064 -1963.992101 -1975.253377 -1818.447663 32899 gdb_32900 Cc1ccc(o1)CCO 4.01491 0.831790 0.723100 1.4796 80.41 -0.2047 0.0238 0.2286 1576.1025 0.158514 -423.062992 -423.053537 -423.052593 -423.098150 33.799 -1884.848783 -1895.802580 -1906.471488 -1757.399823 32900 gdb_32901 Cc1cnc(o1)CCO 6.03409 0.762030 0.685200 1.0199 75.82 -0.2258 0.0119 0.2377 1619.4577 0.147110 -439.126001 -439.116659 -439.115714 -439.161845 32.597 -1775.783327 -1785.918852 -1795.994136 -1655.142211 32901 gdb_32902 Cc1ncc(o1)CCO 4.32173 0.822740 0.724860 2.1194 75.80 -0.2270 0.0099 0.2369 1553.9209 0.147221 -439.125947 -439.116658 -439.115714 -439.161051 32.559 -1775.749441 -1785.918224 -1795.994136 -1654.643969 32902 gdb_32903 CCCc1ccc([nH]1)C 4.12422 0.787600 0.697890 1.8402 92.17 -0.1849 0.0486 0.2335 1715.5494 0.194411 -367.269634 -367.259640 -367.258696 -367.305411 36.481 -2138.580792 -2151.862648 -2164.310544 -1991.667758 32903 gdb_32904 CCCc1ccc(o1)C 3.90540 0.837390 0.725290 0.1371 88.09 -0.2012 0.0269 0.2281 1644.8683 0.181949 -387.142860 -387.133202 -387.132258 -387.178158 35.059 -2071.299905 -2083.904051 -2095.758951 -1930.823858 32904 gdb_32905 CCCc1ccc([nH]1)N 4.19533 0.789210 0.699080 1.3664 88.11 -0.1767 0.0549 0.2316 1679.2823 0.183546 -383.313847 -383.303976 -383.303032 -383.349412 36.175 -2017.720677 -2030.190535 -2042.045435 -1877.051984 32905 gdb_32906 CCCc1ccc(o1)N 4.00378 0.839080 0.727560 1.4558 84.77 -0.1764 0.0413 0.2178 1607.0273 0.171045 -403.188601 -403.179081 -403.178137 -403.223574 34.963 -1951.398623 -1963.200185 -1974.462089 -1817.096009 32906 gdb_32907 CCCc1ccc([nH]1)O 4.24249 0.790630 0.699500 0.8187 83.67 -0.1739 0.0610 0.2349 1649.0217 0.170933 -403.192499 -403.182871 -403.181927 -403.227574 35.500 -1953.844653 -1965.578444 -1976.840348 -1819.606045 32907 gdb_32908 CCCc1cnc(o1)C 4.19589 0.828350 0.727330 1.8531 83.41 -0.2232 0.0131 0.2363 1622.6834 0.170711 -403.206002 -403.196528 -403.195584 -403.241180 33.803 -1962.317907 -1974.148334 -1985.410238 -1828.143933 32908 gdb_32909 CCCc1cnc(o1)N 4.33082 0.830400 0.730260 2.0858 79.92 -0.1987 0.0319 0.2306 1583.4861 0.160146 -419.256709 -419.247556 -419.246612 -419.291223 33.542 -1845.532834 -1856.675512 -1867.344420 -1717.319568 32909 gdb_32910 CCCc1cnc([nH]1)O 4.60736 0.785670 0.703520 2.3330 78.96 -0.1956 0.0506 0.2462 1622.3481 0.160305 -419.262058 -419.252928 -419.251984 -419.296609 33.619 -1848.889380 -1860.046490 -1870.715398 -1720.699331 32910 gdb_32911 CCCc1cnc(o1)O 4.41600 0.828650 0.730660 0.8098 75.30 -0.2152 0.0264 0.2415 1559.4301 0.148021 -439.134429 -439.125643 -439.124698 -439.168704 32.016 -1781.071972 -1791.556393 -1801.631677 -1659.446295 32911 gdb_32912 CCCc1ncc(o1)C 4.12325 0.841200 0.736050 1.8115 83.46 -0.2231 0.0132 0.2363 1612.5896 0.170742 -403.205862 -403.196393 -403.195449 -403.241206 33.791 -1962.230056 -1974.063620 -1985.325524 -1828.160248 32912 gdb_32913 CCCc1ncc(o1)N 4.21179 0.844900 0.739120 2.6622 80.32 -0.1953 0.0255 0.2208 1572.9824 0.159770 -419.250775 -419.241440 -419.240496 -419.285781 33.703 -1841.809196 -1852.837667 -1863.506575 -1713.904664 32913 gdb_32914 CCCc1[nH]c(cn1)O 4.50954 0.794870 0.711880 2.5852 79.33 -0.1927 0.0465 0.2392 1613.1750 0.159744 -419.253020 -419.243642 -419.242697 -419.288173 34.051 -1843.217954 -1854.219442 -1864.887722 -1715.405666 32914 gdb_32915 CCNc1ccc([nH]1)C 4.39504 0.808760 0.719100 1.3927 89.00 -0.1771 0.0534 0.2305 1655.9525 0.183132 -383.309307 -383.299447 -383.298503 -383.344976 35.908 -2014.871786 -2027.348547 -2039.203447 -1874.268354 32915 gdb_32916 CCNc1ccc(o1)C 3.96179 0.890800 0.746780 1.1996 86.12 -0.1721 0.0418 0.2139 1572.5826 0.170566 -403.184093 -403.174479 -403.173534 -403.219561 34.750 -1948.569812 -1960.312388 -1971.573665 -1814.577815 32916 gdb_32917 CCNc1ccc([nH]1)N 4.49466 0.808420 0.720350 0.5708 84.84 -0.1708 0.0604 0.2313 1620.7024 0.172252 -399.353276 -399.343542 -399.342597 -399.388737 35.630 -1893.858558 -1905.525205 -1916.786481 -1759.501978 32917 gdb_32918 CCNc1ccc(o1)N 4.06772 0.886250 0.746580 2.0274 81.95 -0.1736 0.0407 0.2143 1541.6697 0.159598 -419.228749 -419.219274 -419.218329 -419.263976 34.446 -1827.987683 -1838.928302 -1849.596583 -1700.221830 32918 gdb_32919 CCNc1ccc([nH]1)O 4.62381 0.803100 0.718470 0.2474 80.31 -0.1701 0.0641 0.2342 1595.9804 0.159612 -419.231733 -419.222240 -419.221296 -419.266748 34.940 -1829.860170 -1840.789494 -1851.458402 -1701.961285 32919 gdb_32920 CCNc1cnc(o1)C 4.27711 0.877090 0.748840 2.6965 81.59 -0.1906 0.0259 0.2165 1552.3395 0.159253 -419.246750 -419.237306 -419.236362 -419.282208 33.503 -1839.283472 -1850.243544 -1860.912452 -1711.662574 32920 gdb_32921 CCNc1cnc(o1)N 4.71823 0.843860 0.749080 2.6929 76.84 -0.2003 0.0306 0.2308 1532.9165 0.148666 -435.296711 -435.287679 -435.286735 -435.331194 33.064 -1722.030278 -1732.359704 -1742.435616 -1600.174933 32921 gdb_32922 CCNc1cnc([nH]1)O 4.97262 0.802950 0.724710 2.1289 75.76 -0.1885 0.0541 0.2426 1565.6974 0.148918 -435.300979 -435.291943 -435.290999 -435.335663 33.106 -1724.708486 -1735.035402 -1745.111314 -1602.979271 32922 gdb_32923 CCNc1cnc(o1)O 4.57033 0.866720 0.752550 1.8024 72.87 -0.1913 0.0373 0.2286 1495.5681 0.136604 -455.173837 -455.165116 -455.164172 -455.208163 31.698 -1657.196676 -1666.832704 -1676.315620 -1541.980376 32923 gdb_32924 CCNc1ncc(o1)C 5.84908 0.802550 0.717410 1.8522 81.63 -0.1907 0.0361 0.2268 1615.7051 0.159498 -419.253929 -419.244570 -419.243626 -419.288714 33.566 -1843.788359 -1854.801770 -1865.470678 -1715.745148 32924 gdb_32925 CCNc1ncc(o1)N 5.99225 0.801680 0.718480 2.8885 77.43 -0.1926 0.0347 0.2272 1578.8803 0.148482 -435.298199 -435.288974 -435.288030 -435.332858 33.306 -1722.964011 -1733.172328 -1743.248240 -1601.219108 32925 gdb_32926 CCNc1[nH]c(cn1)O 4.63771 0.838340 0.730490 2.2747 76.37 -0.1742 0.0601 0.2343 1545.5635 0.148477 -435.296097 -435.286785 -435.285841 -435.331031 33.656 -1721.644988 -1731.798711 -1741.874623 -1600.072649 32926 gdb_32927 CCOc1ccc([nH]1)C 4.71127 0.881510 0.800220 1.1288 84.44 -0.1709 0.0628 0.2337 1507.3296 0.170620 -403.187061 -403.177477 -403.176533 -403.221919 35.120 -1950.432259 -1962.193660 -1973.455564 -1816.057482 32927 gdb_32928 CCOc1ccc(o1)C 4.14830 0.910290 0.768000 1.2231 81.23 -0.1906 0.0338 0.2245 1522.8624 0.157864 -423.060798 -423.051347 -423.050403 -423.096549 33.620 -1883.472029 -1894.428336 -1905.097244 -1756.395181 32928 gdb_32929 CCOc1ccc([nH]1)N 4.08391 0.927220 0.838940 1.3670 80.10 -0.1785 0.0575 0.2359 1431.6556 0.159435 -419.228916 -419.219363 -419.218418 -419.264297 34.714 -1828.092477 -1838.984150 -1849.652431 -1700.423261 32929 gdb_32930 CCOc1ccc(o1)N 4.13630 0.928810 0.768930 2.2332 77.14 -0.1848 0.0393 0.2242 1480.6523 0.146808 -439.105432 -439.096059 -439.095114 -439.141710 33.434 -1762.876094 -1772.992167 -1783.067451 -1642.507318 32930 gdb_32931 CCOc1ccc([nH]1)O 4.11860 0.930030 0.839350 1.4102 75.71 -0.1744 0.0643 0.2387 1401.7778 0.146842 -439.107206 -439.097929 -439.096984 -439.141926 34.051 -1763.989295 -1774.165608 -1784.240893 -1642.642859 32931 gdb_32932 CCOc1cnc([nH]1)C 4.28631 0.924180 0.839550 3.5660 79.82 -0.2045 0.0384 0.2429 1442.7600 0.159087 -419.245869 -419.236459 -419.235515 -419.281347 33.626 -1838.730637 -1849.712044 -1860.380952 -1711.122289 32932 gdb_32933 CCOc1cnc(o1)C 4.50910 0.893360 0.770680 2.7083 76.75 -0.2133 0.0172 0.2306 1504.0224 0.146552 -439.122413 -439.113155 -439.112211 -439.157853 32.378 -1773.531824 -1783.720060 -1793.795972 -1652.637195 32933 gdb_32934 CCOc1cnc(o1)N 4.74025 0.884860 0.774040 2.2236 73.02 -0.1954 0.0352 0.2306 1471.1522 0.136028 -455.172531 -455.163610 -455.162666 -455.207274 32.049 -1656.377149 -1665.887675 -1675.370591 -1541.422520 32934 gdb_32935 CCOc1cnc([nH]1)O 5.27980 0.821340 0.744130 2.5331 71.82 -0.1954 0.0550 0.2504 1514.9187 0.135993 -455.176510 -455.167571 -455.166627 -455.211310 32.243 -1658.874007 -1668.373239 -1677.856155 -1543.955147 32935 gdb_32936 CCOc1cnc(o1)O 4.82919 0.884130 0.774620 1.6148 68.51 -0.2099 0.0309 0.2408 1446.1728 0.123852 -475.050319 -475.041765 -475.040821 -475.084668 30.605 -1591.958958 -1600.811227 -1609.701147 -1483.494654 32936 gdb_32937 CCOc1[nH]c(cn1)C 6.08572 0.809100 0.723830 2.3113 80.57 -0.1911 0.0534 0.2445 1599.7625 0.159436 -419.257237 -419.247830 -419.246886 -419.291996 33.719 -1845.864159 -1856.847449 -1867.516357 -1717.804632 32937 gdb_32938 CCOc1ncc(o1)C 5.93758 0.836610 0.743500 0.2619 76.75 -0.2096 0.0300 0.2396 1551.5199 0.147157 -439.130197 -439.121135 -439.120191 -439.164648 32.160 -1778.416354 -1788.727582 -1798.803494 -1656.901119 32938 gdb_32939 CCOc1[nH]c(cn1)N 6.19409 0.811160 0.725890 1.8168 76.21 -0.1847 0.0580 0.2428 1560.5298 0.148490 -435.300406 -435.291070 -435.290126 -435.335167 33.433 -1724.348924 -1734.487587 -1744.563499 -1602.668026 32939 gdb_32940 CCOc1ncc(o1)N 6.08798 0.835830 0.744720 1.2917 72.63 -0.2124 0.0280 0.2404 1515.0328 0.136143 -455.174742 -455.165820 -455.164876 -455.209002 31.888 -1657.764571 -1667.274470 -1676.757386 -1542.506856 32940 gdb_32941 CCOc1[nH]c(cn1)O 6.23123 0.813260 0.725890 1.3438 71.81 -0.1814 0.0645 0.2458 1529.3411 0.135830 -455.177358 -455.168234 -455.167290 -455.211755 32.762 -1659.406135 -1668.789277 -1678.272193 -1544.234388 32941 gdb_32942 C[NH2+]CC1=CC=C([O-])O1 2.09714 0.962580 0.833990 3.1570 81.38 -0.2268 -0.0721 0.1548 1525.1148 0.144168 -439.113026 -439.102159 -439.101215 -439.153294 35.707 -1767.641397 -1776.819971 -1786.895883 -1649.776382 32942 gdb_32943 C[NH2+]CC1=CN=C([O-])O1 2.56977 0.814700 0.637370 4.2906 77.36 -0.2430 -0.0938 0.1492 1735.5191 0.133112 -455.168349 -455.157915 -455.156970 -455.206995 34.208 -1653.752906 -1662.314012 -1671.796300 -1541.247445 32943 gdb_32944 Cc1cnc(o1)CNC 3.42426 0.998450 0.917900 2.4113 78.91 -0.2217 0.0062 0.2278 1374.7256 0.159808 -419.238596 -419.229305 -419.228360 -419.273899 32.929 -1834.166764 -1845.222845 -1855.891125 -1706.448602 32944 gdb_32945 CNCc1ncc(o1)N 3.50922 0.999560 0.921800 3.4111 75.89 -0.1991 0.0181 0.2172 1338.3877 0.148763 -435.283782 -435.274598 -435.273654 -435.318871 32.889 -1713.917214 -1724.151259 -1734.227171 -1592.442139 32945 gdb_32946 Cc1ccc([nH]1)COC 3.91437 0.879050 0.738870 1.7759 85.85 -0.1892 0.0415 0.2307 1579.1660 0.170744 -403.182266 -403.172609 -403.171665 -403.217606 34.526 -1947.423353 -1959.138946 -1970.400850 -1813.351035 32946 gdb_32947 Cc1ccc(o1)COC 4.14053 0.864270 0.753440 0.8626 82.20 -0.2107 0.0153 0.2260 1558.7716 0.158037 -423.051905 -423.042489 -423.041544 -423.087118 33.229 -1877.891591 -1888.869861 -1899.538141 -1750.477144 32947 gdb_32948 COCc1ccc([nH]1)N 4.06111 0.869770 0.738470 1.0462 82.10 -0.1773 0.0468 0.2241 1550.5075 0.159796 -419.226234 -419.216677 -419.215733 -419.261429 34.328 -1826.409498 -1837.298661 -1847.967569 -1698.623565 32948 gdb_32949 COCc1ccc(o1)N 4.24422 0.866570 0.755740 0.7197 79.33 -0.1841 0.0285 0.2127 1520.5996 0.147185 -439.098727 -439.089496 -439.088552 -439.133473 33.125 -1758.668646 -1768.873825 -1778.949737 -1637.338526 32949 gdb_32950 COCc1ccc([nH]1)O 4.11432 0.870410 0.739670 0.5356 77.76 -0.1795 0.0492 0.2287 1521.9009 0.147310 -439.105211 -439.095967 -439.095023 -439.139845 33.482 -1762.737414 -1772.934436 -1783.010348 -1641.337013 32950 gdb_32951 Cc1[nH]c(cn1)COC 4.24317 0.865440 0.740860 3.6257 81.03 -0.2094 0.0301 0.2395 1558.3466 0.159437 -419.243943 -419.234464 -419.233519 -419.279347 33.213 -1837.522055 -1848.460164 -1859.128444 -1709.867271 32951 gdb_32952 Cc1ncc(o1)COC 4.42185 0.859870 0.757030 2.0421 77.30 -0.2338 0.0026 0.2364 1533.0744 0.146780 -439.114509 -439.105269 -439.104325 -439.149623 31.980 -1768.571993 -1778.771524 -1788.847436 -1647.472796 32952 gdb_32953 COCc1cnc(o1)N 4.57932 0.861030 0.759620 1.6469 74.16 -0.2071 0.0195 0.2266 1494.7755 0.136236 -455.166218 -455.157325 -455.156381 -455.200589 31.722 -1652.415685 -1661.943781 -1671.426697 -1537.227623 32953 gdb_32954 COCc1cnc([nH]1)O 3.72186 0.962100 0.881930 0.9596 71.45 -0.2064 0.0350 0.2414 1339.8241 0.136826 -455.174714 -455.165969 -455.165025 -455.208921 31.607 -1657.747001 -1667.367969 -1676.850885 -1542.456028 32954 gdb_32955 Cc1cnc([nH]1)COC 4.02558 0.903380 0.750960 3.2218 80.49 -0.2047 0.0372 0.2420 1536.0945 0.159551 -419.244100 -419.234655 -419.233711 -419.279357 33.193 -1837.620573 -1848.580018 -1859.248926 -1709.873546 32955 gdb_32956 Cc1cnc(o1)COC 3.77042 0.970860 0.897290 1.5641 76.07 -0.2337 -0.0016 0.2321 1373.9859 0.147057 -439.113846 -439.104668 -439.103724 -439.149153 31.947 -1768.155955 -1778.394391 -1788.470303 -1647.177867 32956 gdb_32957 COCc1[nH]c(cn1)N 4.12415 0.902510 0.753140 2.6825 76.65 -0.1919 0.0420 0.2339 1501.5302 0.148616 -435.287252 -435.277912 -435.276968 -435.322418 32.940 -1716.094670 -1726.230823 -1736.306735 -1594.667914 32957 gdb_32958 COCc1ncc(o1)N 3.82560 0.978390 0.902280 2.5937 73.24 -0.2036 0.0099 0.2135 1333.9117 0.136131 -455.159698 -455.150708 -455.149764 -455.194425 31.867 -1648.324326 -1657.791554 -1667.274470 -1533.359657 32958 gdb_32959 COCc1[nH]c(cn1)O 4.19626 0.899500 0.754190 2.0916 72.63 -0.1946 0.0409 0.2355 1475.0031 0.136026 -455.164987 -455.155935 -455.154991 -455.199623 32.137 -1651.643221 -1661.071544 -1670.554460 -1536.621449 32959 gdb_32960 c1cc([nH]c1CCO)N 4.33529 0.782040 0.698070 1.7588 80.42 -0.1794 0.0526 0.2320 1608.5523 0.160176 -419.234333 -419.224708 -419.223764 -419.269570 34.890 -1831.491693 -1842.338186 -1853.007094 -1703.732116 32960 gdb_32961 c1cc(oc1CCO)N 4.11374 0.833430 0.725140 1.6779 77.13 -0.1797 0.0384 0.2180 1538.9734 0.147645 -439.108944 -439.099651 -439.098707 -439.143721 33.687 -1765.079906 -1775.246179 -1785.322091 -1643.769238 32961 gdb_32962 c1c(oc(n1)CCO)N 6.13522 0.765790 0.687240 2.0680 72.58 -0.1974 0.0248 0.2221 1577.1744 0.136149 -455.170930 -455.161712 -455.160768 -455.206360 32.512 -1655.372507 -1664.696663 -1674.179579 -1540.848977 32962 gdb_32963 c1c(oc(n1)N)CCO 4.45924 0.824530 0.727690 2.0321 72.34 -0.2020 0.0288 0.2308 1515.2986 0.136694 -455.176870 -455.167920 -455.166976 -455.211274 32.276 -1659.099911 -1668.592239 -1678.075155 -1543.932556 32963 gdb_32964 [NH3+]CCC1=CC=C([O-])O1 3.48889 0.856540 0.715460 5.0265 82.18 -0.1664 -0.0032 0.1632 1544.5849 0.146669 -439.098074 -439.088521 -439.087576 -439.133096 34.707 -1758.258883 -1768.262004 -1778.337288 -1637.101955 32964 gdb_32965 [NH3+]CCC1=NC=C([O-])O1 3.57498 0.903530 0.745710 5.5929 77.65 -0.1838 -0.0091 0.1746 1472.9381 0.135378 -455.157264 -455.148084 -455.147140 -455.191835 33.150 -1646.796969 -1656.144971 -1665.627887 -1531.734409 32965 gdb_32966 c1cc([nH]c1CCO)O 4.37914 0.783620 0.698360 1.7880 75.98 -0.1772 0.0580 0.2352 1578.3497 0.147544 -439.112971 -439.103578 -439.102634 -439.147784 34.209 -1767.606884 -1777.710407 -1787.786319 -1646.318807 32966 gdb_32967 c1c([nH]c(n1)O)CCO 4.75658 0.779260 0.702320 2.4794 71.38 -0.1991 0.0474 0.2465 1551.4323 0.136861 -455.182300 -455.173388 -455.172444 -455.216656 32.343 -1662.507284 -1672.023458 -1681.506374 -1547.309810 32967 gdb_32968 c1c(oc(n1)O)CCO 4.55432 0.822790 0.727800 1.2632 67.72 -0.2188 0.0229 0.2418 1490.9107 0.124531 -475.054401 -475.045801 -475.044857 -475.088590 30.767 -1594.520449 -1603.343853 -1612.233773 -1485.955745 32968 gdb_32969 c1c([nH]c(n1)CCO)O 4.70869 0.780920 0.708370 1.9885 71.79 -0.1969 0.0408 0.2378 1548.6972 0.136487 -455.173925 -455.164826 -455.163882 -455.208816 32.716 -1657.251897 -1666.650726 -1676.133642 -1542.390139 32969 gdb_32970 CCCc1cccn1C 3.13455 1.014130 0.821130 2.0010 90.39 -0.1908 0.0481 0.2388 1481.1821 0.194577 -367.258067 -367.248190 -367.247246 -367.294201 35.789 -2131.322396 -2144.677670 -2157.125566 -1984.633382 32970 gdb_32971 CCCc1cncn1C 3.18710 1.010690 0.820990 4.0104 85.64 -0.2103 0.0354 0.2457 1460.1580 0.183626 -383.318599 -383.309047 -383.308103 -383.353782 34.344 -2020.702599 -2033.372633 -2045.227534 -1879.794198 32971 gdb_32972 CCCc1nccn1C 3.14259 1.040830 0.837840 3.6435 85.75 -0.2101 0.0351 0.2452 1442.3436 0.183483 -383.320336 -383.310743 -383.309798 -383.355650 34.463 -2021.792582 -2034.436889 -2046.291161 -1880.966385 32972 gdb_32973 CCNc1cccn1C 3.22535 1.066610 0.851470 1.5987 87.36 -0.1852 0.0513 0.2365 1418.1303 0.183468 -383.299583 -383.289960 -383.289015 -383.334781 35.183 -2008.769888 -2021.395369 -2033.249642 -1867.870900 32973 gdb_32974 CCOc1cccn1C 2.75756 1.299230 0.959620 2.1023 82.97 -0.1906 0.0491 0.2396 1279.3512 0.170706 -403.175210 -403.165738 -403.164794 -403.210433 34.279 -1942.995650 -1954.827332 -1966.089236 -1808.849913 32974 gdb_32975 CCOc1cncn1C 2.79602 1.297820 0.959580 3.9412 78.30 -0.2098 0.0360 0.2458 1259.7432 0.159486 -419.234177 -419.224800 -419.223856 -419.270013 32.874 -1831.393802 -1842.395917 -1853.064825 -1704.010102 32975 gdb_32976 CCOc1nccn1C 3.26576 1.129390 0.852630 2.4848 79.14 -0.1958 0.0493 0.2452 1371.7289 0.159536 -419.247622 -419.238157 -419.237213 -419.283240 33.103 -1839.830660 -1850.777555 -1861.446463 -1712.310164 32976 gdb_32977 Cn1cccc1CCO 3.15053 1.012500 0.820150 0.9079 82.82 -0.1955 0.0428 0.2383 1416.8297 0.171354 -403.179203 -403.169620 -403.168676 -403.214659 34.469 -1945.501293 -1957.263322 -1968.525226 -1811.501766 32977 gdb_32978 Cn1ccnc1CCO 3.16218 1.037650 0.835290 2.5070 78.27 -0.2143 0.0300 0.2443 1380.3299 0.160131 -419.241419 -419.232025 -419.231081 -419.276945 33.158 -1835.938222 -1846.929669 -1857.598577 -1708.359995 32978 gdb_32979 Cn1cncc1CCO 3.20547 1.008700 0.819630 2.6301 78.13 -0.2149 0.0305 0.2454 1396.0657 0.160241 -419.239539 -419.230196 -419.229251 -419.274683 33.067 -1834.758505 -1845.781955 -1856.450236 -1706.940569 32979 gdb_32980 Cn1cccc1COC 3.23814 1.049950 0.804910 2.9586 83.67 -0.1919 0.0498 0.2417 1441.8973 0.170493 -403.167309 -403.157576 -403.156631 -403.203341 34.041 -1938.037701 -1949.705604 -1960.966880 -1804.399619 32980 gdb_32981 Cn1cncc1COC 3.39009 1.093200 0.874530 4.1159 79.61 -0.2190 0.0245 0.2435 1343.8281 0.159918 -419.231660 -419.222400 -419.221456 -419.266392 32.501 -1829.814361 -1840.889895 -1851.558803 -1701.737892 32981 gdb_32982 Cn1ccnc1COC 2.71973 1.324190 1.052730 2.7059 78.25 -0.2190 0.0206 0.2395 1199.9738 0.160205 -419.233325 -419.224189 -419.223245 -419.267774 32.521 -1830.859164 -1842.012509 -1852.681417 -1702.605109 32982 gdb_32983 CCCc1ccccc1 4.37956 0.850400 0.761220 0.3199 93.33 -0.2358 0.0047 0.2405 1570.1475 0.184655 -350.035189 -350.026481 -350.025537 -350.069462 32.906 -2140.411236 -2153.612143 -2165.467043 -1999.548016 32983 gdb_32984 CCCc1ccncc1 4.58236 0.847080 0.764420 2.6550 88.61 -0.2480 -0.0175 0.2306 1541.9727 0.173210 -366.083708 -366.075140 -366.074195 -366.117927 31.751 -2022.253174 -2034.652752 -2045.914028 -1887.733442 32984 gdb_32985 CCCc1cccnc1 4.49714 0.856830 0.768860 2.3483 88.87 -0.2471 -0.0191 0.2280 1537.4378 0.173141 -366.083010 -366.074442 -366.073498 -366.117265 31.790 -2021.815173 -2034.214751 -2045.476655 -1887.318031 32985 gdb_32986 CCCc1cnccn1 4.65615 0.882230 0.788590 0.6746 85.30 -0.2427 -0.0461 0.1966 1489.1418 0.161154 -382.130167 -382.121701 -382.120757 -382.164411 30.910 -1902.802443 -1914.376847 -1925.045755 -1774.675773 32986 gdb_32987 CCCc1cncnc1 4.62120 0.862550 0.776930 2.8092 84.03 -0.2468 -0.0369 0.2100 1505.4187 0.161448 -382.133539 -382.125048 -382.124103 -382.167750 30.846 -1904.918404 -1916.477119 -1927.145400 -1776.771026 32987 gdb_32988 CCCc1ccccn1 4.52377 0.878400 0.782620 1.6714 89.31 -0.2468 -0.0194 0.2274 1518.7897 0.173018 -366.085726 -366.077154 -366.076209 -366.120007 31.862 -2023.519487 -2035.916555 -2047.177831 -1889.038661 32988 gdb_32989 CCCc1ncccn1 4.58291 0.903260 0.810390 1.5322 84.73 -0.2439 -0.0353 0.2086 1467.3689 0.161304 -382.137630 -382.129146 -382.128201 -382.171999 30.905 -1907.485543 -1919.048651 -1929.716932 -1779.437311 32989 gdb_32990 CCCc1cnccn1 4.65382 0.882400 0.788850 0.6750 85.30 -0.2427 -0.0461 0.1966 1488.8703 0.161155 -382.130166 -382.121700 -382.120756 -382.164408 30.910 -1902.801816 -1914.376219 -1925.045127 -1774.673891 32990 gdb_32991 CCCc1ccncn1 4.72866 0.876500 0.786630 2.3700 84.30 -0.2474 -0.0354 0.2120 1489.9609 0.161401 -382.137226 -382.128749 -382.127805 -382.171525 30.846 -1907.232029 -1918.799530 -1929.468438 -1779.139872 32991 gdb_32992 CCCc1ncncn1 4.78949 0.901820 0.815330 0.9747 79.55 -0.2654 -0.0467 0.2187 1438.3128 0.149751 -398.191842 -398.183441 -398.182496 -398.226221 29.903 -1792.899890 -1803.625901 -1813.701185 -1671.235307 32992 gdb_32993 CCNc1ccccc1 4.82832 0.884570 0.756190 1.8688 92.55 -0.1898 0.0114 0.2013 1529.0231 0.173234 -366.081558 -366.072963 -366.072019 -366.115080 32.890 -2020.904030 -2033.286665 -2044.548569 -1885.946924 32993 gdb_32994 CCNc1cccnc1 4.92338 0.896110 0.766740 3.4841 88.43 -0.2018 -0.0107 0.1911 1493.0016 0.161699 -382.128807 -382.120347 -382.119402 -382.162289 31.776 -1901.949031 -1913.527200 -1924.195480 -1773.344199 32994 gdb_32995 CCNc1cnccn1 5.04258 0.919690 0.786080 2.6043 85.16 -0.2108 -0.0317 0.1791 1448.2798 0.149769 -398.183833 -398.175374 -398.174430 -398.217771 30.884 -1787.874170 -1798.563786 -1808.639698 -1665.932856 32995 gdb_32996 CCNc1cncnc1 5.10188 0.899040 0.772990 4.3496 83.80 -0.2150 -0.0290 0.1860 1462.9025 0.149936 -398.179471 -398.171087 -398.170143 -398.213000 30.819 -1785.136976 -1795.873655 -1805.949567 -1662.939011 32996 gdb_32997 CCNc1ccccn1 4.94582 0.909460 0.776690 1.9702 88.82 -0.1994 -0.0071 0.1923 1481.7447 0.161700 -382.139517 -382.131003 -382.130059 -382.173297 31.781 -1908.669652 -1920.213936 -1930.882844 -1780.251818 32997 gdb_32998 CCNc1ncccn1 5.04273 0.944410 0.806940 0.4520 84.54 -0.2130 -0.0236 0.1894 1424.9106 0.150113 -398.198253 -398.189804 -398.188859 -398.232725 30.717 -1796.922850 -1807.618741 -1817.694025 -1675.316626 32998 gdb_32999 CCNc1cnccn1 5.04257 0.919700 0.786090 2.6039 85.16 -0.2108 -0.0317 0.1791 1448.2776 0.149770 -398.183832 -398.175374 -398.174430 -398.217769 30.884 -1787.873542 -1798.563786 -1808.639698 -1665.931601 32999 gdb_33000 CCNc1ccncn1 5.20195 0.905600 0.778830 4.2489 83.48 -0.2229 -0.0148 0.2081 1455.1171 0.150162 -398.195413 -398.186873 -398.185928 -398.230001 30.758 -1795.140724 -1805.779512 -1815.854796 -1673.607291 33000 gdb_33001 CCNc1ncncn1 4.27731 1.065610 0.919280 2.8416 78.31 -0.2406 -0.0331 0.2075 1279.5187 0.139117 -414.257069 -414.248915 -414.247971 -414.290856 29.424 -1685.226248 -1695.218074 -1704.700990 -1569.567554 33001 gdb_33002 CCOc1ccccc1 4.88886 0.920170 0.782010 1.2966 87.35 -0.2141 0.0046 0.2187 1471.5134 0.160843 -385.958759 -385.950484 -385.949539 -385.992049 31.428 -1956.117490 -1967.812376 -1978.480656 -1827.752367 33002 gdb_33003 CCOc1ccncc1 5.13390 0.916410 0.785280 3.3838 82.54 -0.2427 -0.0056 0.2372 1443.7337 0.149491 -402.009222 -402.001111 -402.000167 -402.042414 30.214 -1839.179306 -1850.087922 -1860.163834 -1717.130060 33003 gdb_33004 CCOc1cccnc1 4.98389 0.932290 0.793200 2.0473 83.12 -0.2284 -0.0182 0.2101 1435.9252 0.149315 -402.005327 -401.997194 -401.996250 -402.038565 30.305 -1836.735158 -1847.629969 -1857.705882 -1714.714778 33004 gdb_33005 CCOc1cnccn1 5.18435 0.962400 0.820020 1.7792 79.50 -0.2394 -0.0405 0.1989 1383.1361 0.137485 -418.061982 -418.053953 -418.053009 -418.095236 29.329 -1723.682509 -1733.753401 -1743.236317 -1608.049543 33005 gdb_33006 CCOc1cncnc1 5.15807 0.936300 0.800430 3.4755 78.44 -0.2441 -0.0372 0.2069 1405.5586 0.137595 -418.054682 -418.046642 -418.045698 -418.087921 29.333 -1719.101694 -1729.165683 -1738.648599 -1603.459315 33006 gdb_33007 CCOc1ccccn1 5.02392 0.959240 0.813610 0.4893 83.37 -0.2265 -0.0153 0.2111 1411.8444 0.149400 -402.018698 -402.010568 -402.009623 -402.051950 30.275 -1845.125581 -1856.022275 -1866.097559 -1723.113986 33007 gdb_33008 CCOc1ncccn1 5.15001 0.988060 0.837660 1.7805 78.74 -0.2477 -0.0356 0.2121 1364.5667 0.137764 -418.071348 -418.063359 -418.062414 -418.104521 29.197 -1729.559759 -1739.655751 -1749.138039 -1613.875964 33008 gdb_33009 CCOc1cnccn1 5.18435 0.962400 0.820020 1.7792 79.50 -0.2394 -0.0405 0.1989 1383.1362 0.137485 -418.061982 -418.053953 -418.053009 -418.095236 29.329 -1723.682509 -1733.753401 -1743.236317 -1608.049543 33009 gdb_33010 CCOc1ccncn1 5.26357 0.956750 0.817850 2.2053 78.29 -0.2534 -0.0250 0.2284 1383.8242 0.137911 -418.072077 -418.064067 -418.063123 -418.105321 29.187 -1730.017213 -1740.100027 -1749.582943 -1614.377972 33010 gdb_33011 CCOc1ncncn1 5.39874 0.985620 0.842220 2.0349 73.42 -0.2685 -0.0459 0.2226 1336.9489 0.126344 -434.127733 -434.119852 -434.118908 -434.160909 28.121 -1616.337682 -1625.612265 -1634.502185 -1507.033145 33011 gdb_33012 CNCc1ncccn1 3.79068 1.096600 0.964110 2.7516 79.74 -0.2164 -0.0409 0.1755 1263.8098 0.150259 -398.171788 -398.163532 -398.162587 -398.205649 30.104 -1780.315824 -1791.132824 -1801.208109 -1658.326192 33012 gdb_33013 CNCc1ncncn1 3.95824 1.093530 0.961820 0.4465 74.56 -0.2268 -0.0524 0.1744 1241.2204 0.138558 -414.225659 -414.217464 -414.216520 -414.259529 29.176 -1665.516190 -1675.482288 -1684.965204 -1549.909579 33013 gdb_33014 COCc1ccccc1 4.79268 0.903800 0.769460 1.2319 86.55 -0.2350 0.0035 0.2385 1484.3398 0.160681 -385.946419 -385.937893 -385.936948 -385.981305 31.164 -1948.374029 -1959.911410 -1970.579690 -1821.010410 33014 gdb_33015 COCc1ccncc1 5.03491 0.900190 0.771060 3.4465 81.79 -0.2476 -0.0176 0.2300 1457.6374 0.149146 -401.994812 -401.986436 -401.985492 -402.029185 30.059 -1830.136901 -1840.879228 -1850.955140 -1708.828744 33015 gdb_33016 COCc1cccnc1 4.93577 0.908530 0.779260 2.5022 82.05 -0.2479 -0.0181 0.2297 1450.3149 0.149226 -401.993999 -401.985642 -401.984698 -402.028297 30.040 -1829.626736 -1840.380986 -1850.456898 -1708.271516 33016 gdb_33017 COCc1cnccn1 4.98244 0.942800 0.800760 1.5784 78.35 -0.2431 -0.0459 0.1973 1402.6902 0.137184 -418.040948 -418.032690 -418.031746 -418.075001 29.231 -1710.483485 -1720.410677 -1729.893593 -1595.351899 33017 gdb_33018 COCc1cncnc1 5.05452 0.921540 0.788680 3.5786 77.25 -0.2466 -0.0364 0.2102 1415.8532 0.137482 -418.043686 -418.035383 -418.034439 -418.078382 29.116 -1712.201605 -1722.100559 -1731.583475 -1597.473507 33018 gdb_33019 COCc1ccccn1 4.91011 0.928890 0.788860 0.9393 82.30 -0.2476 -0.0191 0.2285 1438.3990 0.149089 -401.997626 -401.989272 -401.988328 -402.031656 30.160 -1831.902711 -1842.658843 -1852.734755 -1710.379318 33019 gdb_33020 COCc1ncccn1 4.71569 0.953470 0.850090 1.4461 77.88 -0.2477 -0.0388 0.2089 1374.1674 0.137340 -418.044038 -418.035761 -418.034816 -418.078806 29.122 -1712.422488 -1722.337757 -1731.820046 -1597.739570 33020 gdb_33021 COCc1cnccn1 4.98244 0.942800 0.800760 1.5784 78.35 -0.2431 -0.0459 0.1973 1402.6903 0.137184 -418.040948 -418.032690 -418.031746 -418.075000 29.231 -1710.483485 -1720.410677 -1729.893593 -1595.351271 33021 gdb_33022 COCc1ccncn1 5.15311 0.925880 0.792680 2.6974 77.24 -0.2492 -0.0355 0.2137 1410.2499 0.137417 -418.048872 -418.040631 -418.039687 -418.082761 29.165 -1715.455866 -1725.393726 -1734.876642 -1600.221369 33022 gdb_33023 COCc1ncncn1 5.35642 0.945430 0.811780 1.5977 72.82 -0.2642 -0.0497 0.2145 1371.8232 0.125397 -434.098074 -434.089885 -434.088941 -434.132151 28.272 -1597.726393 -1606.807703 -1615.697623 -1488.987241 33023 gdb_33024 c1ccc(cc1)CCO 4.47839 0.849160 0.760700 1.3416 85.58 -0.2398 0.0022 0.2420 1498.8156 0.161264 -385.955510 -385.947041 -385.946097 -385.989506 31.618 -1954.078714 -1965.651862 -1976.320770 -1826.156612 33024 gdb_33025 c1cnccc1CCO 4.69486 0.845260 0.763340 2.3173 80.92 -0.2507 -0.0210 0.2297 1471.4059 0.149774 -402.003694 -401.995357 -401.994413 -402.037670 30.474 -1835.710436 -1846.477235 -1856.553147 -1714.153158 33025 gdb_33026 c1cc(cnc1)CCO 4.59843 0.855880 0.768730 2.3797 81.18 -0.2498 -0.0218 0.2281 1465.8866 0.149719 -402.003166 -401.994820 -401.993876 -402.037142 30.518 -1835.379111 -1846.140263 -1856.216175 -1713.821833 33026 gdb_33027 c1cnc(cn1)CCO 4.71581 0.877730 0.786620 1.3934 77.89 -0.2461 -0.0507 0.1954 1421.7960 0.137927 -418.050501 -418.042341 -418.041396 -418.084328 29.573 -1716.478078 -1726.466767 -1735.949055 -1601.204675 33027 gdb_33028 c1c(cncn1)CCO 4.73467 0.861230 0.776270 2.4736 76.41 -0.2495 -0.0396 0.2099 1434.5680 0.138022 -418.053490 -418.045240 -418.044296 -418.087408 29.557 -1718.353703 -1728.285915 -1737.768831 -1603.137403 33028 gdb_33029 c1ccnc(c1)CCO 4.57850 0.874300 0.781020 1.9407 81.76 -0.2467 -0.0240 0.2227 1450.7441 0.149842 -402.006486 -401.998228 -401.997284 -402.040318 30.510 -1837.462441 -1848.278814 -1858.354726 -1715.814801 33029 gdb_33030 c1cnc(nc1)CCO 4.71411 0.899550 0.807360 2.6534 76.95 -0.2468 -0.0382 0.2086 1401.1011 0.137803 -418.057155 -418.048861 -418.047917 -418.091514 29.665 -1720.653523 -1730.558125 -1740.041041 -1605.713955 33030 gdb_33031 c1cnc(cn1)CCO 4.71583 0.877730 0.786620 1.3934 77.89 -0.2461 -0.0507 0.1954 1421.7967 0.137927 -418.050501 -418.042341 -418.041396 -418.084328 29.573 -1716.478078 -1726.466767 -1735.949055 -1601.204675 33031 gdb_33032 c1cncnc1CCO 4.79268 0.871570 0.784270 1.3207 76.94 -0.2506 -0.0404 0.2102 1423.0376 0.138180 -418.057519 -418.049351 -418.048407 -418.091385 29.507 -1720.881937 -1730.865605 -1740.348521 -1605.633006 33032 gdb_33033 c1ncnc(n1)CCO 4.93686 0.897530 0.811690 1.4192 71.81 -0.2683 -0.0499 0.2184 1372.8188 0.126207 -434.110991 -434.102768 -434.101824 -434.145428 28.673 -1605.831927 -1614.891901 -1623.781821 -1497.318678 33033 gdb_33034 CCCC1=CNC(=N)O1 4.30594 0.835910 0.733120 3.4562 80.98 -0.1868 0.0346 0.2214 1574.6227 0.159214 -419.244383 -419.234997 -419.234053 -419.279396 33.961 -1837.798158 -1848.794626 -1859.463534 -1709.898019 33034 gdb_33035 CCCc1c[nH]c(=O)[nH]1 4.50916 0.795460 0.708500 4.0549 79.15 -0.1880 0.0440 0.2320 1609.4494 0.160135 -419.279526 -419.270252 -419.269307 -419.314203 33.948 -1859.850707 -1870.917456 -1881.585737 -1731.739725 33035 gdb_33036 CCCc1c[nH]c(=O)o1 4.36535 0.834690 0.733750 4.6427 75.57 -0.2108 0.0279 0.2387 1551.0205 0.147719 -439.153588 -439.144648 -439.143703 -439.188010 32.420 -1793.094417 -1803.482201 -1813.557486 -1671.560984 33036 gdb_33037 CCCC1=COC(=N)N1 4.61857 0.798630 0.713430 3.8529 80.28 -0.1881 0.0346 0.2227 1609.2864 0.159312 -419.242193 -419.232865 -419.231921 -419.277051 33.948 -1836.423914 -1847.456777 -1858.125685 -1708.426510 33037 gdb_33038 CCCC1=COC(=N)O1 4.46786 0.837040 0.738470 3.8601 76.39 -0.2160 0.0211 0.2372 1550.8737 0.147287 -439.115113 -439.106341 -439.105396 -439.149390 32.015 -1768.951009 -1779.444214 -1789.519499 -1647.326587 33038 gdb_33039 CCCc1coc(=O)[nH]1 4.67221 0.795320 0.711900 5.3129 74.82 -0.2123 0.0278 0.2401 1586.9085 0.147789 -439.151121 -439.142197 -439.141253 -439.185553 32.383 -1791.546353 -1801.944177 -1812.020089 -1670.019195 33039 gdb_33040 CCCc1coc(=O)o1 4.53200 0.832940 0.736930 4.9383 71.24 -0.2393 0.0133 0.2526 1529.9426 0.135456 -459.024059 -459.015505 -459.014561 -459.058217 30.756 -1724.084743 -1733.826192 -1743.309108 -1609.123211 33040 gdb_33041 CCNC1=CNC(=N)O1 4.42869 0.879110 0.756660 4.1850 78.39 -0.1742 0.0479 0.2221 1506.9738 0.147971 -435.283464 -435.274278 -435.273333 -435.318116 33.547 -1713.717666 -1723.950456 -1734.025740 -1591.968370 33041 gdb_33042 CCNc1c[nH]c(=O)o1 4.45846 0.882360 0.756550 5.2192 73.20 -0.1880 0.0446 0.2326 1482.5195 0.136108 -455.193684 -455.184666 -455.183722 -455.228353 32.328 -1669.650847 -1679.100505 -1688.583421 -1554.649782 33042 gdb_33043 CCNC1=COC(=N)O1 4.55976 0.885990 0.761750 4.5779 74.03 -0.1968 0.0394 0.2362 1481.3176 0.135893 -455.155496 -455.146778 -455.145834 -455.189795 31.762 -1645.687533 -1655.325444 -1664.808360 -1530.454290 33043 gdb_33044 CCNc1coc(=O)[nH]1 3.87540 0.943450 0.875790 5.8043 71.17 -0.2006 0.0361 0.2367 1358.7562 0.136520 -455.189879 -455.181152 -455.180208 -455.224189 31.908 -1667.263175 -1676.895438 -1686.378354 -1552.036835 33044 gdb_33045 CCNc1coc(=O)o1 4.62893 0.881120 0.759800 5.7825 68.95 -0.2123 0.0319 0.2442 1461.2800 0.124035 -475.064622 -475.056116 -475.055172 -475.098832 30.518 -1600.934219 -1609.816609 -1618.706529 -1492.382692 33045 gdb_33046 CCOC1=CNC(=N)O1 4.66942 0.896260 0.777850 3.1484 73.93 -0.1851 0.0427 0.2278 1459.0360 0.135121 -455.160275 -455.151163 -455.150219 -455.195198 32.536 -1648.686399 -1658.077071 -1667.559987 -1533.844722 33046 gdb_33047 CCOc1c[nH]c(=O)[nH]1 5.00358 0.841700 0.752090 3.9544 71.99 -0.1892 0.0484 0.2375 1495.7237 0.135732 -455.193470 -455.184346 -455.183402 -455.228379 32.641 -1669.516560 -1678.899702 -1688.382618 -1554.666098 33047 gdb_33048 CCOc1c[nH]c(=O)o1 4.69567 0.900160 0.777560 4.0855 68.73 -0.2045 0.0375 0.2420 1434.3744 0.123467 -475.070043 -475.061248 -475.060304 -475.104708 31.137 -1604.335945 -1613.036985 -1621.926905 -1496.069935 33048 gdb_33049 CCOC1=COC(=N)N1 4.07245 0.964540 0.888720 3.5198 72.64 -0.1925 0.0383 0.2308 1343.0114 0.135436 -455.155056 -455.146236 -455.145292 -455.189517 32.226 -1645.411429 -1654.985334 -1664.468250 -1530.279843 33049 gdb_33050 CCOC1=COC(=N)O1 4.80470 0.903920 0.783120 3.4726 69.69 -0.2117 0.0319 0.2437 1433.5737 0.123203 -475.031006 -475.022477 -475.021533 -475.065254 30.608 -1579.839876 -1588.707833 -1597.597753 -1471.312195 33050 gdb_33051 CCOc1coc(=O)[nH]1 5.17137 0.843620 0.755920 5.2951 67.95 -0.2135 0.0321 0.2455 1473.0246 0.123406 -475.064377 -475.055632 -475.054688 -475.099097 31.023 -1600.780479 -1609.512894 -1618.402814 -1492.548982 33051 gdb_33052 CCOc1coc(=O)o1 4.88199 0.898570 0.781120 4.7770 64.64 -0.2321 0.0238 0.2558 1413.6852 0.111306 -494.939851 -494.931515 -494.930571 -494.974140 29.374 -1534.910232 -1543.010746 -1551.307670 -1433.145842 33052 gdb_33053 COCC1=CNC(=N)O1 6.20346 0.801470 0.716170 3.5259 73.91 -0.1879 0.0351 0.2230 1542.9899 0.135168 -455.152542 -455.143296 -455.142351 -455.187720 32.230 -1643.833872 -1653.140458 -1662.622746 -1529.152209 33053 gdb_33054 COCc1c[nH]c(=O)[nH]1 6.35573 0.780110 0.700960 4.2866 72.13 -0.1888 0.0449 0.2337 1557.7394 0.136000 -455.188338 -455.179147 -455.178203 -455.223415 32.246 -1666.296184 -1675.637283 -1685.120199 -1551.551143 33054 gdb_33055 COCc1c[nH]c(=O)o1 6.30637 0.800170 0.716480 4.5182 68.39 -0.2119 0.0281 0.2399 1517.1076 0.123668 -475.061872 -475.053065 -475.052121 -475.096466 30.690 -1599.208569 -1607.902079 -1616.791999 -1490.898006 33055 gdb_33056 COCC1=COC(=N)N1 4.54108 0.869680 0.753500 4.3553 74.02 -0.1939 0.0212 0.2151 1487.6000 0.135817 -455.152611 -455.143792 -455.142847 -455.186847 31.795 -1643.877170 -1653.451702 -1662.933991 -1528.604394 33056 gdb_33057 COCC1=COC(=N)O1 6.39596 0.806910 0.723040 3.9354 69.32 -0.2176 0.0214 0.2390 1516.4024 0.123194 -475.022753 -475.014108 -475.013164 -475.057156 30.316 -1574.661044 -1583.456211 -1592.346131 -1466.230627 33057 gdb_33058 COCc1coc(=O)[nH]1 6.53738 0.784690 0.706840 5.8632 67.92 -0.2136 0.0285 0.2421 1532.0674 0.123596 -475.059314 -475.050469 -475.049524 -475.094015 30.729 -1597.603401 -1606.273065 -1615.162358 -1489.359981 33058 gdb_33059 COCc1coc(=O)o1 6.49467 0.804200 0.722100 5.2536 64.17 -0.2409 0.0134 0.2544 1492.5613 0.111366 -494.931604 -494.923179 -494.922235 -494.965881 29.059 -1529.735165 -1537.779830 -1546.076754 -1427.963245 33059 gdb_33060 OCCC1=CNC(=N)O1 4.39839 0.826080 0.728820 2.4104 73.44 -0.1913 0.0283 0.2197 1509.9463 0.135946 -455.164507 -455.155421 -455.154476 -455.199202 32.632 -1651.342017 -1660.749004 -1670.231293 -1536.357268 33060 gdb_33061 c1c([nH]c(=O)[nH]1)CCO 4.64429 0.790150 0.706970 3.5040 71.56 -0.1911 0.0402 0.2313 1538.5696 0.136687 -455.199545 -455.190491 -455.189547 -455.234061 32.654 -1673.328677 -1682.755745 -1692.238661 -1558.231604 33061 gdb_33062 c1c(oc(=O)[nH]1)CCO 4.45474 0.825210 0.729410 3.6492 68.08 -0.2151 0.0216 0.2367 1486.1710 0.124407 -475.073670 -475.064994 -475.064050 -475.107899 31.109 -1606.611920 -1615.387634 -1624.277554 -1498.072316 33062 gdb_33063 OCCC1=COC(=N)N1 4.76277 0.793760 0.711820 3.2702 72.72 -0.1914 0.0305 0.2219 1538.3068 0.135887 -455.161963 -455.152887 -455.151943 -455.196587 32.630 -1649.745634 -1659.158896 -1668.641812 -1534.716332 33063 gdb_33064 OCCC1=COC(=N)O1 4.55622 0.827960 0.734040 2.7327 68.92 -0.2203 0.0148 0.2351 1486.0980 0.123928 -475.034910 -475.026383 -475.025438 -475.069034 30.734 -1582.289671 -1591.158884 -1600.048176 -1473.684179 33064 gdb_33065 c1c([nH]c(=O)o1)CCO 4.81556 0.790130 0.710260 4.7569 67.33 -0.2156 0.0236 0.2392 1516.1538 0.124286 -475.070843 -475.062121 -475.061177 -475.105170 31.112 -1604.837952 -1613.584800 -1622.474720 -1496.359844 33065 gdb_33066 c1c(oc(=O)o1)CCO 4.62806 0.823290 0.732100 3.7722 63.85 -0.2430 0.0068 0.2498 1465.7246 0.112082 -494.943631 -494.935320 -494.934376 -494.977635 29.479 -1537.282216 -1545.398417 -1553.695341 -1435.338986 33066 gdb_33067 Cc1cc(c[nH]1)CCO 4.64567 0.744650 0.676460 2.6907 83.87 -0.1928 0.0480 0.2408 1684.8079 0.171005 -403.188445 -403.178646 -403.177702 -403.223955 35.305 -1951.300731 -1962.927218 -1974.189122 -1817.335090 33067 gdb_33068 Cc1cc(co1)CCO 4.86192 0.744130 0.678840 1.5826 79.59 -0.2100 0.0244 0.2344 1662.0134 0.158558 -423.058978 -423.049493 -423.048549 -423.094215 33.832 -1882.329962 -1893.264934 -1903.933842 -1754.930575 33068 gdb_33069 Cc1[nH]cc(n1)CCO 4.32224 0.794670 0.707050 3.8246 79.50 -0.2104 0.0338 0.2442 1605.1804 0.159772 -419.254143 -419.244616 -419.243672 -419.289617 33.965 -1843.922646 -1854.830635 -1865.499543 -1716.311789 33069 gdb_33070 Cc1nc(co1)CCO 4.53489 0.790930 0.708500 1.6934 75.22 -0.2304 0.0084 0.2387 1585.4495 0.147334 -439.125347 -439.116108 -439.115164 -439.160430 32.598 -1775.372936 -1785.573094 -1795.649006 -1654.254286 33070 gdb_33071 CCCc1cc([nH]c1)C 4.52018 0.748450 0.677490 1.8821 91.56 -0.1899 0.0510 0.2409 1758.9898 0.194363 -367.267667 -367.257634 -367.256690 -367.303455 36.599 -2137.346482 -2150.603865 -2163.051761 -1990.440350 33071 gdb_33072 CCCc1c[nH]c(n1)C 4.23580 0.802760 0.709640 3.2608 87.19 -0.2064 0.0386 0.2450 1673.6044 0.182970 -383.332853 -383.323043 -383.322099 -383.368547 35.321 -2029.647113 -2042.155249 -2054.010149 -1889.059369 33072 gdb_33073 CCCc1cc([nH]c1)N 4.60985 0.749910 0.678410 1.6178 87.37 -0.1799 0.0575 0.2374 1719.5431 0.183501 -383.312032 -383.302139 -383.301195 -383.347526 36.320 -2016.581748 -2029.037801 -2040.892701 -1875.868502 33073 gdb_33074 CCCc1cc([nH]c1)O 4.67363 0.750500 0.678660 0.9903 82.74 -0.1786 0.0651 0.2437 1687.9746 0.170862 -403.190816 -403.181149 -403.180204 -403.225851 35.671 -1952.788555 -1964.497873 -1975.759150 -1818.524847 33074 gdb_33075 CCCc1c[nH]c(n1)O 4.40063 0.805940 0.713240 1.9341 78.61 -0.1983 0.0546 0.2529 1603.8231 0.160136 -419.263164 -419.254020 -419.253075 -419.297647 33.825 -1849.583405 -1860.731730 -1871.400010 -1721.350686 33075 gdb_33076 CCCc1cc(oc1)C 4.72478 0.748090 0.680050 0.6491 87.18 -0.2070 0.0276 0.2346 1735.7892 0.182001 -387.138519 -387.128836 -387.127891 -387.173868 35.099 -2068.575888 -2081.164346 -2093.018619 -1928.131844 33076 gdb_33077 CCCc1coc(n1)C 4.44792 0.798510 0.711690 0.9357 82.80 -0.2269 0.0134 0.2403 1653.4782 0.170613 -403.204605 -403.195105 -403.194161 -403.239853 33.917 -1961.441277 -1973.255389 -1984.517293 -1827.311228 33077 gdb_33078 CCCc1cc(oc1)N 4.82701 0.752870 0.683440 1.4968 83.60 -0.1811 0.0434 0.2245 1690.5733 0.171068 -403.184874 -403.175338 -403.174394 -403.219821 35.094 -1949.059897 -1960.851418 -1972.113322 -1814.740968 33078 gdb_33079 CCCc1coc(n1)N 4.55891 0.804920 0.716790 1.5450 79.15 -0.2025 0.0341 0.2366 1607.9697 0.160051 -419.255897 -419.246746 -419.245801 -419.290360 33.712 -1845.023297 -1856.167229 -1866.835510 -1716.778028 33079 gdb_33080 CCCc1coc(n1)O 6.34485 0.743560 0.673840 2.5050 73.95 -0.2196 0.0283 0.2479 1647.8159 0.147404 -439.129585 -439.120634 -439.119690 -439.164120 32.477 -1778.032319 -1788.413200 -1798.489112 -1656.569794 33080 gdb_33081 CCNc1cc([nH]c1)C 6.04420 0.744310 0.672310 1.3758 88.98 -0.1655 0.0568 0.2223 1729.5062 0.182794 -383.307884 -383.297882 -383.296938 -383.343169 36.552 -2013.978840 -2026.366496 -2038.221396 -1873.134445 33081 gdb_33082 CCNc1c[nH]c(n1)C 5.82104 0.777470 0.697300 2.5896 84.79 -0.1724 0.0437 0.2161 1663.6803 0.171462 -399.376646 -399.366850 -399.365906 -399.412323 35.181 -1908.523443 -1920.151185 -1931.413089 -1774.302405 33082 gdb_33083 CCNc1cc([nH]c1)N 6.17050 0.746290 0.674030 1.6019 84.78 -0.1605 0.0630 0.2235 1687.1807 0.171976 -399.352352 -399.342523 -399.341579 -399.387231 36.262 -1893.278739 -1904.885773 -1916.147677 -1758.556949 33083 gdb_33084 CCNc1cc([nH]c1)O 6.25123 0.746450 0.673510 0.7956 79.92 -0.1612 0.0716 0.2328 1655.9699 0.159206 -419.231292 -419.221580 -419.220635 -419.265928 35.696 -1829.583438 -1840.375338 -1851.043618 -1701.446728 33084 gdb_33085 CCNc1c[nH]c(n1)O 6.02384 0.782360 0.700470 1.4118 75.86 -0.1699 0.0660 0.2360 1589.6659 0.148626 -435.306821 -435.297696 -435.296752 -435.340909 33.767 -1728.374394 -1738.645461 -1748.721373 -1606.271183 33085 gdb_33086 CCNc1cc(oc1)C 6.30404 0.746880 0.677300 1.4644 84.68 -0.1828 0.0352 0.2180 1703.2068 0.170521 -403.179683 -403.170094 -403.169150 -403.214548 34.928 -1945.802498 -1957.560761 -1968.822665 -1811.432113 33086 gdb_33087 CCNc1coc(n1)C 6.11316 0.777190 0.700400 1.1216 80.44 -0.1905 0.0204 0.2109 1641.5158 0.159197 -419.248897 -419.239476 -419.238532 -419.283820 33.721 -1840.630734 -1851.605239 -1862.274147 -1712.674119 33087 gdb_33088 CCNc1cc(oc1)N 6.43572 0.751610 0.680360 1.1320 80.89 -0.1682 0.0539 0.2222 1656.8988 0.159621 -419.226505 -419.217067 -419.216123 -419.260921 34.948 -1826.579553 -1837.543390 -1848.212298 -1698.304790 33088 gdb_33089 CCNc1coc(n1)N 6.24010 0.784290 0.705130 0.3955 76.52 -0.1781 0.0450 0.2231 1593.7202 0.148673 -435.300522 -435.291458 -435.290514 -435.334564 33.545 -1724.421715 -1734.731060 -1744.806972 -1602.289638 33089 gdb_33090 CCNc1coc(n1)O 6.36526 0.781870 0.704070 2.1945 71.91 -0.1893 0.0390 0.2283 1569.0847 0.136190 -455.175357 -455.166544 -455.165600 -455.209257 32.289 -1658.150489 -1667.728787 -1677.211703 -1542.666871 33090 gdb_33091 CCOc1cc([nH]c1)C 6.10425 0.771730 0.694040 2.2402 84.73 -0.1810 0.0523 0.2333 1667.6847 0.170320 -403.185463 -403.175698 -403.174754 -403.220526 35.365 -1949.429500 -1961.077322 -1972.339226 -1815.183362 33091 gdb_33092 CCOc1c[nH]c(n1)C 4.40922 0.887720 0.749300 2.5533 80.61 -0.1858 0.0362 0.2219 1542.6298 0.158902 -419.253970 -419.244331 -419.243387 -419.290005 33.975 -1843.814087 -1854.651795 -1865.320703 -1716.555262 33092 gdb_33093 CCOc1cc([nH]c1)N 6.22595 0.773940 0.696030 1.6612 80.60 -0.1726 0.0586 0.2312 1625.7912 0.159498 -419.230104 -419.220508 -419.219564 -419.264774 35.080 -1828.837957 -1839.702648 -1850.371556 -1700.722582 33093 gdb_33094 CCOc1c[nH]c(n1)N 4.50955 0.893170 0.753670 2.6756 76.66 -0.1734 0.0504 0.2239 1501.1840 0.148278 -435.302167 -435.292837 -435.291893 -435.336927 33.800 -1725.453967 -1735.596395 -1745.672307 -1603.772442 33094 gdb_33095 CCOc1cc([nH]c1)O 6.30963 0.774360 0.695730 0.9650 75.80 -0.1734 0.0702 0.2435 1594.6136 0.146747 -439.108984 -439.099522 -439.098578 -439.143382 34.490 -1765.105006 -1775.165230 -1785.241142 -1643.556513 33095 gdb_33096 CCOc1c[nH]c(n1)O 4.58926 0.891710 0.753660 1.3028 71.95 -0.1806 0.0572 0.2378 1474.9279 0.135990 -455.183348 -455.174356 -455.173412 -455.217860 32.609 -1663.164914 -1672.630887 -1682.113803 -1548.065331 33096 gdb_33097 CCOc1cc(oc1)C 6.36879 0.774800 0.699840 0.5851 80.48 -0.1989 0.0300 0.2288 1640.7025 0.158069 -423.056334 -423.047003 -423.046058 -423.090945 33.681 -1880.670828 -1891.702437 -1902.370717 -1752.878621 33097 gdb_33098 CCOc1coc(n1)C 4.64688 0.881040 0.751020 0.6666 76.42 -0.2051 0.0112 0.2163 1524.1104 0.146533 -439.124288 -439.114976 -439.114032 -439.159668 32.552 -1774.708404 -1784.862754 -1794.938666 -1653.776124 33098 gdb_33099 CCOc1cc(oc1)N 6.50729 0.780070 0.703280 1.1410 76.79 -0.1781 0.0489 0.2271 1594.6101 0.147176 -439.103226 -439.094045 -439.093101 -439.137407 33.699 -1761.491809 -1771.728363 -1781.804275 -1639.807146 33099 gdb_33100 CCOc1coc(n1)N 4.78443 0.887740 0.756400 1.8590 72.61 -0.1875 0.0357 0.2231 1480.4775 0.135955 -455.175652 -455.166676 -455.165732 -455.210253 32.426 -1658.335605 -1667.811618 -1677.294534 -1543.291870 33100 gdb_33101 C[NH2+]CC1=COC([O-])=C1 4.81095 0.783910 0.705990 4.4091 75.53 -0.2348 -0.0114 0.2233 1586.8563 0.147606 -439.117313 -439.108502 -439.107558 -439.151590 31.867 -1770.331528 -1780.800261 -1790.876173 -1648.707106 33101 gdb_33102 C[NH2+]CC1=COC([O-])=N1 4.49629 0.851740 0.740380 5.7349 72.03 -0.2140 0.0212 0.2352 1504.8510 0.136973 -455.187047 -455.178421 -455.177477 -455.221046 31.255 -1665.486070 -1675.181711 -1684.664627 -1550.064574 33102 gdb_33103 Cc1cc(c[nH]1)COC 6.27439 0.748810 0.677600 1.0059 84.76 -0.1899 0.0527 0.2425 1693.2204 0.170359 -403.179168 -403.169277 -403.168333 -403.215544 34.828 -1945.479330 -1957.048086 -1968.309990 -1812.057112 33103 gdb_33104 Cc1[nH]cc(n1)COC 6.17348 0.778490 0.700420 2.2880 80.24 -0.2066 0.0394 0.2459 1630.9629 0.159036 -419.243818 -419.234185 -419.233241 -419.279639 33.535 -1837.443616 -1848.285089 -1858.953997 -1710.050504 33104 gdb_33105 COCc1cc([nH]c1)N 6.39746 0.750370 0.679070 1.3010 80.51 -0.1801 0.0591 0.2392 1651.7483 0.159545 -419.223387 -419.213664 -419.212720 -419.259173 34.521 -1824.622980 -1835.407977 -1846.076885 -1697.207905 33105 gdb_33106 COCc1cc([nH]c1)O 6.47653 0.750830 0.678570 0.9739 75.87 -0.1786 0.0675 0.2461 1619.9622 0.146794 -439.102144 -439.092577 -439.091633 -439.138142 33.916 -1760.812844 -1770.807180 -1780.883092 -1640.268365 33106 gdb_33107 COCc1c[nH]c(n1)O 6.36427 0.783210 0.703550 0.9683 71.55 -0.1985 0.0559 0.2545 1556.9581 0.136157 -455.173877 -455.164894 -455.163950 -455.208508 32.051 -1657.221776 -1666.693397 -1676.176313 -1542.196866 33107 gdb_33108 Cc1cc(co1)COC 6.51082 0.752800 0.683440 1.5545 80.50 -0.2073 0.0288 0.2361 1665.8920 0.158017 -423.049460 -423.039968 -423.039024 -423.084738 33.337 -1876.357332 -1887.287911 -1897.956819 -1748.983672 33108 gdb_33109 Cc1nc(co1)COC 6.43609 0.779810 0.704750 0.3174 75.97 -0.2275 0.0136 0.2411 1607.4329 0.146556 -439.114995 -439.105637 -439.104692 -439.150363 32.194 -1768.876962 -1779.002448 -1789.077732 -1647.937153 33109 gdb_33110 COCc1cc(oc1)N 6.64005 0.756770 0.685770 1.9644 76.81 -0.1815 0.0449 0.2263 1621.0239 0.147000 -439.095780 -439.086390 -439.085445 -439.130862 33.363 -1756.819377 -1766.924782 -1777.000066 -1635.700100 33110 gdb_33111 COCc1coc(n1)N 6.55862 0.786220 0.708780 1.1512 72.20 -0.2030 0.0347 0.2377 1560.8347 0.136019 -455.166146 -455.157155 -455.156210 -455.200639 31.980 -1652.370504 -1661.837105 -1671.319393 -1537.258998 33111 gdb_33112 c1c(c[nH]c1N)CCO 4.74103 0.745850 0.677520 2.2314 79.71 -0.1824 0.0544 0.2368 1645.4048 0.160134 -419.232819 -419.223155 -419.222211 -419.268060 35.033 -1830.541644 -1841.363665 -1852.032573 -1702.784577 33112 gdb_33113 c1c(coc1N)CCO 4.96338 0.749110 0.682080 1.7500 76.02 -0.1837 0.0400 0.2237 1616.9442 0.147620 -439.105415 -439.096074 -439.095130 -439.140269 33.832 -1762.865426 -1773.001579 -1783.077491 -1641.603077 33113 gdb_33114 c1c(nc(o1)N)CCO 4.64496 0.797480 0.713490 2.9390 71.57 -0.2066 0.0288 0.2354 1540.0233 0.136764 -455.176715 -455.167820 -455.166876 -455.211012 32.411 -1659.002647 -1668.529488 -1678.012404 -1543.768149 33114 gdb_33115 [NH3+]CCC1=COC([O-])=C1 3.47861 0.965820 0.806170 5.5912 74.75 -0.2267 -0.0020 0.2247 1407.1825 0.148130 -439.124222 -439.115491 -439.114547 -439.158354 32.112 -1774.666988 -1785.185921 -1795.261833 -1652.951577 33115 gdb_33116 [NH3+]CCC1=COC([O-])=N1 3.29282 1.098880 0.856770 6.9972 71.18 -0.2019 0.0319 0.2338 1311.2369 0.137948 -455.197332 -455.189048 -455.188104 -455.230587 31.009 -1671.940000 -1681.850249 -1691.333165 -1556.051638 33116 gdb_33117 c1c(c[nH]c1O)CCO 4.80713 0.746330 0.677650 2.0544 75.13 -0.1814 0.0614 0.2428 1614.0896 0.147488 -439.111538 -439.102097 -439.101153 -439.146365 34.373 -1766.707664 -1776.781066 -1786.856978 -1645.428372 33117 gdb_33118 c1c(nc([nH]1)O)CCO 4.48530 0.798220 0.710230 2.6427 71.00 -0.2027 0.0487 0.2515 1535.6214 0.136901 -455.184290 -455.175421 -455.174477 -455.218573 32.477 -1663.756027 -1673.299184 -1682.782100 -1548.512744 33118 gdb_33119 c1c(nc(o1)O)CCO 4.74686 0.794220 0.712480 2.5521 67.06 -0.2238 0.0203 0.2442 1517.0969 0.124283 -475.050968 -475.042327 -475.041383 -475.085119 31.118 -1592.366211 -1601.163887 -1610.053807 -1483.777661 33119 gdb_33120 Cc1c[nH]cc1CCO 2.99017 0.993210 0.794690 2.4887 82.23 -0.1978 0.0511 0.2490 1451.5997 0.171073 -403.185853 -403.176122 -403.175178 -403.221102 35.354 -1949.674228 -1961.343385 -1972.605289 -1815.544807 33120 gdb_33121 Cc1cocc1CCO 3.01835 0.990960 0.794320 1.4659 77.68 -0.2160 0.0252 0.2411 1433.5132 0.158703 -423.054376 -423.044939 -423.043995 -423.089473 33.810 -1879.442166 -1890.407258 -1901.076166 -1751.954927 33121 gdb_33122 CCCc1c[nH]cc1C 2.96003 0.992690 0.793900 1.6737 89.75 -0.1950 0.0540 0.2490 1519.1306 0.194500 -367.264982 -367.255061 -367.254117 -367.300303 36.623 -2135.661621 -2148.989284 -2161.437180 -1988.462442 33122 gdb_33123 CCCc1c[nH]cc1N 3.09920 1.002180 0.805670 1.8602 86.34 -0.1746 0.0573 0.2319 1478.5178 0.183590 -383.308908 -383.299101 -383.298157 -383.343717 36.607 -2014.621410 -2027.131429 -2038.986329 -1873.478320 33123 gdb_33124 CCCc1c[nH]cc1O 3.13297 0.999070 0.805870 1.7639 82.24 -0.1855 0.0517 0.2371 1461.3210 0.170881 -403.186793 -403.177096 -403.176152 -403.221752 35.716 -1950.264087 -1961.954579 -1973.216483 -1815.952688 33124 gdb_33125 CCCc1cocc1C 2.98630 0.990710 0.793590 1.0295 85.11 -0.2130 0.0283 0.2413 1500.8571 0.182181 -387.133831 -387.124210 -387.123266 -387.168983 35.066 -2065.634126 -2078.261490 -2090.116390 -1925.066463 33125 gdb_33126 CCCc1cocc1N 3.09928 0.990850 0.798280 1.7751 81.87 -0.1931 0.0327 0.2258 1471.9651 0.171408 -403.177725 -403.168304 -403.167359 -403.212379 34.896 -1944.573835 -1956.437520 -1967.698797 -1810.071046 33126 gdb_33127 CCNc1c[nH]cc1C 3.03023 1.025420 0.778520 1.2771 87.45 -0.1690 0.0612 0.2302 1505.0749 0.182961 -383.305992 -383.296084 -383.295139 -383.340985 36.522 -2012.791593 -2025.238234 -2037.092507 -1871.763966 33127 gdb_33128 CCNc1c[nH]cc1N 3.11923 1.030780 0.785160 1.1071 83.84 -0.1658 0.0652 0.2311 1470.6164 0.172099 -399.349942 -399.340062 -399.339118 -399.385019 36.284 -1891.766443 -1903.341474 -1914.603378 -1757.168900 33128 gdb_33129 CCNc1c[nH]cc1O 3.17858 1.040790 0.825120 2.8467 79.09 -0.1836 0.0466 0.2302 1412.0803 0.160256 -419.227410 -419.218166 -419.217221 -419.262152 34.403 -1827.147448 -1838.233022 -1848.901303 -1699.077254 33129 gdb_33130 CCNc1cocc1C 3.05174 1.023070 0.778480 1.8854 82.84 -0.1873 0.0369 0.2243 1488.3468 0.170855 -403.175647 -403.166167 -403.165223 -403.210329 34.779 -1943.269871 -1955.096533 -1966.358437 -1808.784652 33130 gdb_33131 CCNc1cocc1N 3.12740 1.021880 0.782610 2.2329 79.44 -0.1809 0.0386 0.2194 1460.3931 0.159665 -419.216833 -419.207277 -419.206333 -419.251849 34.787 -1820.510286 -1831.400077 -1842.068985 -1692.612029 33131 gdb_33132 CCOc1c[nH]cc1C 3.04605 1.075560 0.806880 2.0968 83.34 -0.1854 0.0570 0.2424 1447.6091 0.170381 -403.183773 -403.173989 -403.173045 -403.218815 35.440 -1948.369009 -1960.004909 -1971.266813 -1814.109694 33132 gdb_33133 CCOc1c[nH]cc1N 3.19748 1.096570 0.860480 1.4748 79.26 -0.1770 0.0551 0.2321 1366.4820 0.159489 -419.224696 -419.215074 -419.214130 -419.259688 35.188 -1825.444389 -1836.292764 -1846.961672 -1697.531072 33133 gdb_33134 CCOc1c[nH]cc1O 3.19709 1.075050 0.812730 2.7269 75.52 -0.1841 0.0566 0.2406 1394.8695 0.146980 -439.104697 -439.095215 -439.094270 -439.139383 34.394 -1762.414875 -1772.462549 -1782.537833 -1641.047104 33134 gdb_33135 CCOc1cocc1C 3.06590 1.074010 0.807410 1.1827 78.80 -0.2044 0.0322 0.2366 1430.1665 0.158348 -423.052572 -423.043259 -423.042315 -423.087192 33.616 -1878.310140 -1889.353043 -1900.021951 -1750.523579 33135 gdb_33136 CCOc1cocc1N 3.16923 1.078070 0.813470 1.9232 75.37 -0.1909 0.0377 0.2286 1396.2847 0.147525 -439.095617 -439.086476 -439.085531 -439.129877 33.514 -1756.717093 -1766.978748 -1777.054032 -1635.082004 33136 gdb_33137 C[NH2+]CC1=COC=C1[O-] 3.57192 1.066170 0.850120 3.4604 75.45 -0.1978 0.0257 0.2236 1343.5486 0.149071 -439.097899 -439.089467 -439.088523 -439.131153 31.706 -1758.149069 -1768.855627 -1778.931539 -1635.882705 33137 gdb_33138 Cc1c[nH]cc1COC 3.07033 1.027070 0.780880 0.7257 83.17 -0.1950 0.0565 0.2516 1479.1951 0.170558 -403.176945 -403.167199 -403.166255 -403.212418 34.819 -1944.084378 -1955.744123 -1967.006027 -1810.095519 33138 gdb_33139 COCc1c[nH]cc1N 3.35318 1.077860 0.852370 1.2867 80.36 -0.1728 0.0523 0.2251 1365.0407 0.160252 -419.223750 -419.214434 -419.213490 -419.257873 34.528 -1824.850765 -1835.891159 -1846.560067 -1696.392143 33139 gdb_33140 COCc1c[nH]cc1O 3.20590 1.027880 0.786000 1.8550 75.65 -0.1876 0.0551 0.2427 1427.5259 0.146980 -439.098211 -439.088680 -439.087736 -439.133908 33.949 -1758.344851 -1768.361778 -1778.437690 -1637.611492 33140 gdb_33141 Cc1cocc1COC 3.09507 1.024520 0.781000 1.9827 78.61 -0.2132 0.0298 0.2431 1462.8250 0.158234 -423.045147 -423.035733 -423.034788 -423.080241 33.282 -1873.650885 -1884.630410 -1895.298691 -1746.161764 33141 gdb_33142 COCc1cocc1N 3.18385 1.027710 0.785710 2.4929 75.26 -0.1954 0.0341 0.2295 1430.2374 0.147483 -439.088494 -439.079268 -439.078324 -439.123282 33.051 -1752.247346 -1762.455663 -1772.531575 -1630.943582 33142 gdb_33143 c1c(c(c[nH]1)N)CCO 2.90263 1.227530 0.926430 1.7187 78.97 -0.1711 0.0551 0.2261 1264.7627 0.160477 -419.231447 -419.221993 -419.221049 -419.266039 35.038 -1829.680702 -1840.634499 -1851.303407 -1701.516381 33143 gdb_33144 c1c(c(co1)N)CCO 3.04433 1.208170 0.908940 2.1188 74.58 -0.1826 0.0334 0.2160 1255.4689 0.148330 -439.100731 -439.091747 -439.090802 -439.134919 33.444 -1759.926174 -1770.286348 -1780.361632 -1638.245904 33144 gdb_33145 [NH3+]CCC1=COC=C1[O-] 3.06708 1.248710 0.934990 4.5845 74.65 -0.1870 0.0352 0.2222 1233.3198 0.149736 -439.107791 -439.099611 -439.098667 -439.140699 31.533 -1764.356388 -1775.221078 -1785.296990 -1641.872906 33145 gdb_33146 c1c(c(c[nH]1)O)CCO 3.00532 1.263600 0.947470 3.1319 75.12 -0.1755 0.0526 0.2280 1222.5755 0.148827 -439.115883 -439.107197 -439.106253 -439.149250 33.215 -1769.434190 -1779.981362 -1790.057274 -1647.238735 33146 gdb_33147 Cc1ccn(c1)CCO 4.61779 0.779730 0.712710 1.8399 83.35 -0.1976 0.0474 0.2450 1623.2211 0.170887 -403.180369 -403.170670 -403.169725 -403.215883 34.782 -1946.232969 -1957.922206 -1969.183483 -1812.269837 33147 gdb_33148 Cc1cn(cn1)CCO 4.89965 0.780970 0.715350 3.4710 78.92 -0.2132 0.0347 0.2479 1596.0562 0.159654 -419.242919 -419.233435 -419.232491 -419.278301 33.434 -1836.879485 -1847.814457 -1858.483365 -1709.210897 33148 gdb_33149 CCCn1ccc(c1)C 4.51564 0.780500 0.712450 1.9603 91.05 -0.1947 0.0506 0.2453 1697.5706 0.194329 -367.260968 -367.251057 -367.250112 -367.296753 36.031 -2133.142799 -2146.476738 -2158.924007 -1986.234785 33149 gdb_33150 CCCn1ccc(c1)N 4.54615 0.786940 0.715280 1.7649 87.58 -0.1708 0.0530 0.2238 1653.6188 0.183466 -383.304260 -383.294519 -383.293575 -383.339611 35.958 -2011.704748 -2024.256183 -2036.111083 -1870.901768 33150 gdb_33151 CCCn1ccc(c1)O 4.60047 0.785840 0.714560 1.8340 83.01 -0.1825 0.0481 0.2306 1626.4149 0.170877 -403.182319 -403.172779 -403.171835 -403.217496 35.027 -1947.456611 -1959.245623 -1970.507527 -1813.282009 33151 gdb_33152 CCCn1cc(nc1)C 4.76676 0.783040 0.714810 3.7815 86.51 -0.2102 0.0381 0.2483 1670.0761 0.183180 -383.323722 -383.314051 -383.313106 -383.359294 34.651 -2023.917328 -2036.512689 -2048.366961 -1883.253028 33152 gdb_33153 CCCn1cc(nc1)N 4.90437 0.786040 0.716800 3.2836 83.19 -0.1806 0.0398 0.2204 1628.4068 0.172508 -399.371079 -399.361668 -399.360724 -399.406003 34.460 -1905.030100 -1916.899433 -1928.161337 -1770.336548 33153 gdb_33154 CCCn1cc(nc1)O 4.97265 0.785820 0.717070 3.2934 78.64 -0.1953 0.0332 0.2285 1599.8302 0.160296 -419.252195 -419.243159 -419.242215 -419.286775 33.152 -1842.700259 -1853.916355 -1864.585263 -1714.528408 33154 gdb_33155 c1cn(cc1N)CCO 4.68882 0.783370 0.714370 2.6724 79.83 -0.1733 0.0497 0.2230 1581.3264 0.159972 -419.223677 -419.214126 -419.213182 -419.258861 34.731 -1824.804957 -1835.697886 -1846.366794 -1697.012122 33155 gdb_33156 c1c(ncn1CCO)N 5.03472 0.784290 0.717560 2.6601 75.57 -0.1833 0.0365 0.2198 1554.1006 0.148999 -435.290359 -435.281143 -435.280199 -435.325077 33.240 -1718.044341 -1728.258305 -1738.334217 -1596.336460 33156 gdb_33157 c1cn(cc1O)CCO 4.71950 0.783930 0.714130 1.8557 75.36 -0.1854 0.0448 0.2302 1553.5218 0.147373 -439.101727 -439.092367 -439.091423 -439.136795 33.794 -1760.551173 -1770.675403 -1780.751315 -1639.423111 33157 gdb_33158 c1c(ncn1CCO)O 5.10878 0.783920 0.717620 2.8982 71.10 -0.1982 0.0298 0.2280 1525.8370 0.136755 -455.171336 -455.162481 -455.161537 -455.205753 31.936 -1655.627276 -1665.179218 -1674.662134 -1540.468079 33158 gdb_33159 Cc1cccn1CCO 3.02438 1.061070 0.843670 1.9776 82.45 -0.1930 0.0462 0.2392 1387.9141 0.171159 -403.181106 -403.171612 -403.170668 -403.215967 34.573 -1946.695443 -1958.513320 -1969.775224 -1812.322548 33159 gdb_33160 Cc1cncn1CCO 3.07358 1.057740 0.843630 3.8273 77.77 -0.2123 0.0331 0.2455 1367.2135 0.160011 -419.241406 -419.232097 -419.231153 -419.276227 33.177 -1835.930064 -1846.974850 -1857.643758 -1707.909443 33160 gdb_33161 Cc1nccn1CCO 3.13540 1.053130 0.844860 3.5114 77.78 -0.2122 0.0339 0.2461 1366.5569 0.159808 -419.243534 -419.234183 -419.233239 -419.278511 33.319 -1837.265403 -1848.283834 -1858.952742 -1709.342674 33161 gdb_33162 CCCn1cccc1C 2.98610 1.057310 0.840770 2.1484 89.92 -0.1902 0.0486 0.2388 1455.7261 0.194626 -367.261610 -367.251916 -367.250972 -367.296644 35.820 -2133.545660 -2147.015768 -2159.463664 -1986.166386 33162 gdb_33163 CCCn1cccc1N 3.06593 1.068040 0.856280 1.6058 86.04 -0.1823 0.0545 0.2369 1418.0863 0.183555 -383.306865 -383.297080 -383.296136 -383.342596 35.637 -2013.339409 -2025.863233 -2037.718133 -1872.774883 33163 gdb_33164 CCCn1cccc1O 3.20479 1.062690 0.855310 1.2730 81.96 -0.1780 0.0620 0.2400 1399.6310 0.171011 -403.186143 -403.176654 -403.175709 -403.221187 34.918 -1949.856206 -1961.677220 -1972.938497 -1815.598145 33164 gdb_33165 CCCn1ccnc1C 3.09229 1.049670 0.842000 3.9162 85.17 -0.2093 0.0365 0.2458 1434.7555 0.183300 -383.324262 -383.314712 -383.313768 -383.359430 34.559 -2024.256183 -2036.927472 -2048.782372 -1883.338369 33165 gdb_33166 CCCn1ccnc1O 3.29927 1.053850 0.855320 2.6216 77.29 -0.1994 0.0510 0.2504 1381.5427 0.160398 -419.255800 -419.246756 -419.245812 -419.290565 33.056 -1844.962429 -1856.173505 -1866.842413 -1716.906667 33166 gdb_33167 CCCn1cncc1C 3.03757 1.053980 0.840810 4.2061 85.15 -0.2094 0.0360 0.2454 1434.8293 0.183488 -383.322161 -383.312644 -383.311700 -383.357207 34.421 -2022.937786 -2035.629783 -2047.484683 -1881.943417 33167 gdb_33168 CCCn1cncc1O 3.27909 1.060670 0.856400 3.3881 77.53 -0.1974 0.0468 0.2443 1376.4952 0.160001 -419.244967 -419.235758 -419.234813 -419.279632 33.383 -1838.164624 -1849.272161 -1859.940441 -1710.046111 33168 gdb_33169 c1cc(n(c1)CCO)N 2.80402 1.323050 1.019780 3.5910 78.80 -0.1808 0.0508 0.2316 1198.6938 0.160444 -419.227728 -419.218560 -419.217616 -419.261879 34.115 -1827.346996 -1838.480261 -1849.149169 -1698.905944 33169 gdb_33170 c1cc(n(c1)CCO)O 3.23959 1.060930 0.854080 2.0224 74.38 -0.1830 0.0570 0.2400 1335.9848 0.147714 -439.106001 -439.096784 -439.095840 -439.140769 33.606 -1763.233147 -1773.447111 -1783.523023 -1641.916832 33170 gdb_33171 c1cn(c(n1)O)CCO 3.33820 1.052340 0.854250 1.8886 69.80 -0.2043 0.0462 0.2506 1317.0186 0.137107 -455.175253 -455.166504 -455.165560 -455.209638 31.739 -1658.085228 -1667.703686 -1677.186602 -1542.905952 33171 gdb_33172 c1c(n(cn1)CCO)O 3.31464 1.058010 0.854690 3.5972 70.06 -0.2025 0.0416 0.2441 1313.6318 0.136620 -455.164423 -455.155464 -455.154520 -455.198885 32.111 -1651.289306 -1660.775987 -1670.258903 -1536.158347 33172 gdb_33173 CCCn1cc[nH]c1=O 3.33361 1.038800 0.845020 3.4088 77.65 -0.1890 0.0411 0.2301 1394.1977 0.160162 -419.273227 -419.264060 -419.263116 -419.308487 33.271 -1855.898028 -1867.031920 -1877.700828 -1728.152883 33173 gdb_33174 CCCN1C=COC1=N 3.41638 1.041770 0.854570 3.0103 78.66 -0.1876 0.0312 0.2188 1382.5298 0.159627 -419.234948 -419.225915 -419.224971 -419.269836 33.024 -1831.877611 -1843.095589 -1853.764497 -1703.899033 33174 gdb_33175 CCCn1ccoc1=O 3.42100 1.031220 0.844680 4.6208 73.64 -0.2122 0.0233 0.2355 1378.7142 0.147842 -439.144241 -439.135431 -439.134487 -439.179185 31.654 -1787.229091 -1797.698451 -1807.774363 -1666.023217 33175 gdb_33176 c1cn(c(=O)[nH]1)CCO 2.77575 1.322030 1.002210 2.9799 70.20 -0.1956 0.0307 0.2264 1173.9609 0.137147 -455.195209 -455.186549 -455.185605 -455.229308 31.715 -1670.607798 -1680.282104 -1689.765020 -1555.249054 33176 gdb_33177 OCCN1C=COC1=N 2.96662 1.264940 0.951960 2.9887 71.65 -0.1851 0.0355 0.2206 1209.3493 0.136332 -455.156790 -455.148116 -455.147171 -455.191206 31.608 -1646.499530 -1656.165051 -1665.647339 -1531.339706 33177 gdb_33178 c1coc(=O)n1CCO 3.02880 1.258090 0.946350 4.6681 66.49 -0.2095 0.0284 0.2378 1193.8239 0.124661 -475.066217 -475.057843 -475.056899 -475.100151 30.186 -1601.935096 -1610.900317 -1619.790237 -1493.210376 33178 gdb_33179 CCCN=c1[nH]cco1 5.05460 0.783230 0.717590 3.0733 81.18 -0.1866 0.0310 0.2176 1615.3337 0.158974 -419.228010 -419.218566 -419.217622 -419.264161 33.590 -1827.523954 -1838.484026 -1849.152934 -1700.337919 33179 gdb_33180 CCCN=c1occo1 5.90789 0.736220 0.675710 3.0109 77.02 -0.2155 0.0162 0.2316 1672.6353 0.146841 -439.098573 -439.089630 -439.088686 -439.134597 31.768 -1758.572010 -1768.957911 -1779.033823 -1638.043846 33180 gdb_33181 c1coc(=NCCO)[nH]1 5.56075 0.803510 0.720610 5.2312 74.15 -0.1987 0.0217 0.2204 1521.0142 0.136160 -455.153535 -455.144710 -455.143766 -455.188610 31.659 -1644.456988 -1654.027755 -1663.510671 -1529.710692 33181 gdb_33182 c1coc(=NCCO)o1 5.65111 0.810610 0.724590 5.0675 69.69 -0.2260 0.0072 0.2332 1497.0697 0.124114 -475.023191 -475.014880 -475.013936 -475.057744 29.837 -1574.935893 -1583.940648 -1592.830568 -1466.599602 33182 gdb_33183 CCCCc1ccc[nH]1 5.09968 0.657860 0.629340 1.8786 90.30 -0.1930 0.0492 0.2422 1868.5873 0.195354 -367.262402 -367.252812 -367.251867 -367.298061 35.374 -2134.042647 -2147.578016 -2160.025285 -1987.055567 33183 gdb_33184 CCCCc1ccco1 5.20717 0.674590 0.639420 0.4795 86.42 -0.2113 0.0240 0.2354 1822.9271 0.182886 -387.132890 -387.123599 -387.122654 -387.168191 33.915 -2065.043640 -2077.878082 -2089.732354 -1924.569475 33184 gdb_33185 CCCCc1cnc[nH]1 5.33256 0.654700 0.626330 3.8589 85.74 -0.2134 0.0351 0.2485 1845.9617 0.184156 -383.321916 -383.312550 -383.311606 -383.357457 33.914 -2022.784047 -2035.570798 -2047.425698 -1882.100294 33185 gdb_33186 CCCCc1cnco1 5.41908 0.670250 0.637650 2.2300 81.95 -0.2344 0.0075 0.2419 1800.4914 0.171738 -403.193586 -403.184507 -403.183563 -403.228701 32.555 -1954.526755 -1966.605048 -1977.866952 -1820.313248 33186 gdb_33187 CCCCc1[nH]ccn1 5.16894 0.666510 0.647500 3.3842 85.89 -0.2130 0.0369 0.2499 1819.5661 0.184144 -383.324199 -383.314838 -383.313894 -383.359895 33.982 -2024.216650 -2037.006538 -2048.861438 -1883.630161 33187 gdb_33188 CCCCc1ncco1 5.33786 0.684740 0.651710 1.4179 81.90 -0.2351 0.0092 0.2443 1778.4793 0.171615 -403.195347 -403.186231 -403.185287 -403.230722 32.660 -1955.631799 -1967.686874 -1978.948778 -1821.581443 33188 gdb_33189 CCCNc1ccc[nH]1 5.44614 0.680110 0.652550 1.5574 86.96 -0.1847 0.0542 0.2389 1799.1340 0.184059 -383.301999 -383.292516 -383.291572 -383.337621 34.821 -2010.285950 -2022.999282 -2034.854182 -1869.653025 33189 gdb_33190 CCCNc1ccco1 5.89226 0.708780 0.649960 1.5659 84.33 -0.1780 0.0406 0.2186 1756.1497 0.171427 -403.174424 -403.165144 -403.164200 -403.209780 33.771 -1942.502428 -1954.454592 -1965.716496 -1808.440150 33190 gdb_33191 CCCNc1cnco1 6.15232 0.702110 0.648490 3.2711 80.02 -0.1967 0.0220 0.2188 1735.1519 0.160217 -419.234646 -419.225573 -419.224628 -419.269907 32.387 -1831.688103 -1842.880981 -1853.549262 -1703.943586 33191 gdb_33192 CCCNc1ncco1 6.38549 0.705150 0.645160 1.8865 79.51 -0.1981 0.0335 0.2316 1741.8701 0.160119 -419.243903 -419.234783 -419.233839 -419.279206 32.640 -1837.496954 -1848.660339 -1859.329247 -1709.778792 33192 gdb_33193 CCCOc1ccc[nH]1 4.36977 0.845540 0.755470 1.3165 82.10 -0.1775 0.0640 0.2415 1556.4202 0.171631 -403.179714 -403.170525 -403.169581 -403.214514 34.043 -1945.821950 -1957.831218 -1969.093122 -1811.410778 33193 gdb_33194 CCCOc1ccco1 6.13826 0.742270 0.670470 1.1869 79.65 -0.1911 0.0386 0.2297 1688.2941 0.158727 -423.051025 -423.041883 -423.040939 -423.086834 32.682 -1877.339383 -1888.489591 -1899.158499 -1750.298931 33194 gdb_33195 CCCOc1cnc[nH]1 6.36983 0.711510 0.647770 3.5123 78.57 -0.1977 0.0467 0.2445 1726.3039 0.160227 -419.239826 -419.230766 -419.229822 -419.274680 32.584 -1834.938600 -1846.139636 -1856.808544 -1706.938687 33195 gdb_33196 CCCOc1cnco1 6.24925 0.725750 0.674040 3.0353 75.34 -0.2212 0.0124 0.2336 1672.1113 0.147516 -439.109952 -439.101026 -439.100082 -439.145605 31.209 -1765.712435 -1776.109004 -1786.184916 -1644.951465 33196 gdb_33197 CCCOc1[nH]ccn1 6.37519 0.731410 0.664240 2.2785 78.62 -0.1988 0.0533 0.2520 1699.6911 0.160234 -419.249343 -419.240259 -419.239315 -419.284247 32.692 -1840.910603 -1852.096579 -1862.765487 -1712.942065 33197 gdb_33198 CCCOc1ncco1 6.54108 0.738330 0.671750 0.5807 74.75 -0.2198 0.0260 0.2458 1668.5487 0.147949 -439.119527 -439.110764 -439.109820 -439.154183 31.119 -1771.720833 -1782.219686 -1792.295598 -1650.334237 33198 gdb_33199 CCNCc1ncco1 5.40968 0.734150 0.681360 1.9766 78.81 -0.2270 0.0046 0.2316 1682.6061 0.160278 -419.229996 -419.221029 -419.220085 -419.265092 31.875 -1828.770186 -1840.029580 -1850.698489 -1700.922130 33199 gdb_33200 CCOCc1ccc[nH]1 5.19974 0.757520 0.684040 2.0226 84.01 -0.1962 0.0439 0.2401 1679.0309 0.171528 -403.180360 -403.171105 -403.170161 -403.215584 33.507 -1946.227321 -1958.195173 -1969.457077 -1812.082212 33200 gdb_33201 CCOCc1ccco1 5.12573 0.735420 0.702550 0.9916 80.51 -0.2213 0.0128 0.2341 1668.2665 0.158796 -423.047044 -423.037989 -423.037045 -423.082338 32.191 -1874.841270 -1886.046070 -1896.714978 -1747.477651 33201 gdb_33202 CCOCc1cnc[nH]1 5.65734 0.735510 0.659680 4.5916 79.06 -0.2145 0.0339 0.2484 1692.4545 0.159910 -419.235272 -419.226053 -419.225109 -419.271316 32.302 -1832.080924 -1843.182186 -1853.851094 -1704.827746 33202 gdb_33203 CCOCc1cnco1 5.83927 0.738890 0.664070 2.9013 75.01 -0.2357 0.0064 0.2420 1666.2776 0.147357 -439.106800 -439.097814 -439.096870 -439.142521 30.998 -1763.734526 -1774.093445 -1784.169357 -1643.016227 33203 gdb_33204 CCOCc1[nH]ccn1 5.44213 0.779390 0.692430 3.3706 78.82 -0.2129 0.0395 0.2524 1630.4655 0.160111 -419.242144 -419.233018 -419.232074 -419.277814 32.231 -1836.393166 -1847.552786 -1858.221694 -1708.905300 33204 gdb_33205 CCOCc1ncco1 3.77785 0.890050 0.872090 0.9169 74.48 -0.2457 -0.0050 0.2406 1422.8983 0.147721 -439.108379 -439.099554 -439.098610 -439.144019 30.918 -1764.725363 -1775.185310 -1785.261222 -1643.956236 33205 gdb_33206 COCCc1ccc[nH]1 5.43930 0.681700 0.654080 1.9361 83.46 -0.1975 0.0456 0.2431 1757.0018 0.171591 -403.175674 -403.166321 -403.165377 -403.211176 33.571 -1943.286814 -1955.193170 -1966.455074 -1809.316152 33206 gdb_33207 COCCc1ccco1 5.60314 0.699490 0.662550 0.9751 79.57 -0.2160 0.0199 0.2359 1714.4152 0.159095 -423.045711 -423.036645 -423.035701 -423.080925 32.134 -1874.004800 -1885.202698 -1895.871606 -1746.590980 33207 gdb_33208 COCCc1cnc[nH]1 5.70433 0.678650 0.651070 3.6871 78.97 -0.2180 0.0314 0.2494 1734.1235 0.160389 -419.234815 -419.225695 -419.224751 -419.270175 32.113 -1831.794152 -1842.957537 -1853.626445 -1704.111759 33208 gdb_33209 COCCc1cnco1 5.85964 0.694390 0.660270 1.9907 75.15 -0.2392 0.0033 0.2426 1692.9283 0.147868 -439.106148 -439.097263 -439.096319 -439.141279 30.806 -1763.325390 -1773.747687 -1783.823599 -1642.236861 33209 gdb_33210 COCCc1[nH]ccn1 5.97615 0.699050 0.648310 2.7054 79.11 -0.2172 0.0349 0.2521 1724.1895 0.160307 -419.237378 -419.228232 -419.227288 -419.273326 32.195 -1833.402458 -1844.549528 -1855.218436 -1706.089039 33210 gdb_33211 COCCc1ncco1 6.41934 0.705290 0.643150 0.5643 74.79 -0.2388 0.0066 0.2453 1703.7173 0.147561 -439.108061 -439.099094 -439.098149 -439.143703 30.980 -1764.525815 -1774.896656 -1784.971941 -1643.757943 33211 gdb_33212 c1cc([nH]c1)CCCO 5.30777 0.655540 0.623300 2.2967 82.93 -0.1943 0.0478 0.2422 1798.1698 0.171902 -403.182112 -403.172727 -403.171783 -403.217627 34.103 -1947.326717 -1959.212992 -1970.474896 -1813.364213 33212 gdb_33213 c1cc(oc1)CCCO 5.38720 0.670890 0.635900 1.5804 79.03 -0.2129 0.0229 0.2357 1752.0161 0.159385 -423.052422 -423.043316 -423.042372 -423.087653 32.666 -1878.216013 -1889.388811 -1900.057719 -1750.812861 33213 gdb_33214 c1c([nH]cn1)CCCO 5.55130 0.652400 0.620700 4.2163 78.40 -0.2149 0.0339 0.2488 1774.7708 0.160726 -419.241518 -419.232373 -419.231429 -419.276817 32.634 -1836.000345 -1847.148043 -1857.816951 -1708.279673 33214 gdb_33215 c1c(ocn1)CCCO 5.61689 0.666640 0.633880 3.0248 74.58 -0.2361 0.0063 0.2424 1729.5242 0.148205 -439.113012 -439.104106 -439.103162 -439.148079 31.316 -1767.632612 -1778.041731 -1788.117643 -1646.503922 33215 gdb_33216 c1cnc([nH]1)CCCO 5.34642 0.658430 0.638880 2.3018 78.38 -0.2163 0.0333 0.2497 1755.7207 0.160850 -419.244477 -419.235385 -419.234440 -419.279997 32.651 -1837.857144 -1849.038100 -1859.706380 -1710.275152 33216 gdb_33217 c1coc(n1)CCCO 5.54469 0.681860 0.647040 1.5734 74.52 -0.2367 0.0079 0.2445 1707.9719 0.148092 -439.114807 -439.105871 -439.104927 -439.150079 31.420 -1768.758991 -1779.149285 -1789.225197 -1647.758940 33217 gdb_33218 c1cc([nH]c1)NCCO 5.47268 0.741900 0.696440 1.8801 79.65 -0.1876 0.0505 0.2381 1618.9292 0.161115 -419.222930 -419.213850 -419.212905 -419.258346 33.253 -1824.336208 -1835.524693 -1846.192974 -1696.688955 33218 gdb_33219 c1cc(oc1)NCCO 5.53426 0.787440 0.705580 2.3189 77.14 -0.1753 0.0429 0.2182 1564.2421 0.148327 -439.097110 -439.088280 -439.087336 -439.131760 32.204 -1757.653964 -1768.110774 -1778.186686 -1636.263603 33219 gdb_33220 c1c(ocn1)NCCO 5.72545 0.783250 0.705200 4.3339 72.85 -0.1938 0.0244 0.2182 1540.3488 0.137143 -455.157375 -455.148765 -455.147821 -455.191899 30.798 -1646.866623 -1656.572304 -1666.055220 -1531.774569 33220 gdb_33221 c1coc(n1)NCCO 5.63754 0.796810 0.714390 2.5010 72.37 -0.1962 0.0353 0.2315 1532.2483 0.137106 -455.166485 -455.157870 -455.156926 -455.200842 30.989 -1652.583230 -1662.285774 -1671.768690 -1537.386382 33221 gdb_33222 c1cc([nH]c1)OCCO 5.30589 0.796180 0.725740 1.3045 75.33 -0.1864 0.0562 0.2427 1541.1649 0.148317 -439.103235 -439.094388 -439.093444 -439.137842 32.488 -1761.497457 -1771.943599 -1782.019511 -1640.080113 33222 gdb_33223 c1cc(oc1)OCCO 5.36815 0.829260 0.741370 1.2648 71.88 -0.2052 0.0259 0.2311 1489.6583 0.135729 -458.972786 -458.964170 -458.963226 -459.008383 30.928 -1691.910474 -1701.613018 -1711.095934 -1577.851928 33223 gdb_33224 c1c([nH]cn1)OCCO 5.49411 0.792060 0.725780 2.7271 71.08 -0.2060 0.0394 0.2454 1517.5258 0.137114 -455.160982 -455.152390 -455.151445 -455.195449 30.982 -1649.130048 -1658.847024 -1668.329313 -1534.002226 33224 gdb_33225 c1c(ocn1)OCCO 5.60678 0.818070 0.735410 2.0001 67.64 -0.2308 0.0049 0.2357 1474.8799 0.124508 -475.031278 -475.022888 -475.021943 -475.066298 29.537 -1580.010559 -1588.965740 -1597.855032 -1471.967314 33225 gdb_33226 c1cnc([nH]1)OCCO 5.46345 0.817590 0.745400 2.7606 71.00 -0.2070 0.0456 0.2525 1491.8299 0.137121 -455.170606 -455.161995 -455.161051 -455.205152 31.093 -1655.169194 -1664.874248 -1674.357164 -1540.090946 33226 gdb_33227 c1coc(n1)OCCO 5.53866 0.829680 0.755270 1.3488 67.18 -0.2277 0.0186 0.2463 1460.5359 0.124846 -475.040730 -475.032459 -475.031514 -475.074934 29.500 -1585.941774 -1594.971628 -1603.860921 -1477.386482 33227 gdb_33228 CCCCc1cc[nH]c1 5.13114 0.643870 0.617590 1.7856 89.65 -0.1985 0.0517 0.2502 1892.9543 0.195333 -367.260395 -367.250791 -367.249847 -367.296060 35.466 -2132.783237 -2146.309821 -2158.757717 -1985.799921 33228 gdb_33229 CCCCc1c[nH]cn1 5.28900 0.663340 0.631340 3.3169 85.73 -0.2156 0.0367 0.2523 1836.0169 0.184097 -383.322857 -383.313527 -383.312583 -383.358166 34.028 -2023.374533 -2036.183874 -2048.038774 -1882.545198 33229 gdb_33230 CCCCc1ccoc1 5.26716 0.641950 0.614520 0.8701 85.19 -0.2178 0.0243 0.2421 1874.1052 0.182894 -387.128486 -387.119162 -387.118218 -387.163991 33.951 -2062.280091 -2075.093824 -2086.948724 -1921.933938 33230 gdb_33231 CCCCc1cocn1 5.39996 0.660240 0.629570 1.1987 81.26 -0.2382 0.0073 0.2455 1817.3625 0.171690 -403.192067 -403.182992 -403.182048 -403.227173 32.631 -1953.573569 -1965.654372 -1976.916276 -1819.354414 33231 gdb_33232 CCCNc1cc[nH]c1 5.92630 0.680650 0.618890 1.3301 86.87 -0.1696 0.0580 0.2276 1828.0646 0.183832 -383.300429 -383.290892 -383.289948 -383.335418 35.413 -2009.300761 -2021.980208 -2033.835108 -1868.270623 33232 gdb_33233 CCCNc1c[nH]cn1 6.17542 0.687470 0.628590 2.6948 82.98 -0.1777 0.0423 0.2200 1788.5029 0.172572 -399.366717 -399.357416 -399.356472 -399.401722 33.946 -1902.292906 -1914.231265 -1925.493169 -1767.650182 33233 gdb_33234 CCCNc1ccoc1 6.03903 0.679000 0.618460 1.8502 82.51 -0.1885 0.0321 0.2206 1808.1059 0.171556 -403.169372 -403.160202 -403.159258 -403.204138 33.747 -1939.332252 -1951.353442 -1962.615346 -1804.899744 33234 gdb_33235 CCCNc1cocn1 6.32343 0.684310 0.626490 1.7741 78.60 -0.1970 0.0147 0.2117 1771.7955 0.160183 -419.236471 -419.227437 -419.226493 -419.271339 32.516 -1832.833307 -1844.050658 -1854.719566 -1704.842179 33235 gdb_33236 CCCOc1cc[nH]c1 6.09103 0.707210 0.641230 2.2326 82.67 -0.1872 0.0529 0.2401 1760.9280 0.171375 -403.177910 -403.168612 -403.167668 -403.212696 34.194 -1944.689924 -1956.630793 -1967.892697 -1810.269966 33236 gdb_33237 CCCOc1c[nH]cn1 6.33795 0.724210 0.657890 2.4147 79.22 -0.1933 0.0342 0.2275 1708.3559 0.160129 -419.243940 -419.234858 -419.233914 -419.278940 32.693 -1837.520172 -1848.707402 -1859.376310 -1709.611875 33237 gdb_33238 CCCOc1ccoc1 6.18918 0.706200 0.641470 1.1903 78.35 -0.2071 0.0265 0.2336 1739.8695 0.159135 -423.045852 -423.036931 -423.035987 -423.080407 32.473 -1874.093279 -1885.382166 -1896.051074 -1746.265931 33238 gdb_33239 CCCOc1cocn1 6.49162 0.719560 0.655670 0.3479 74.96 -0.2142 0.0050 0.2191 1691.4219 0.147673 -439.111572 -439.102723 -439.101778 -439.146575 31.271 -1766.728999 -1777.173886 -1787.249171 -1645.560149 33239 gdb_33240 CCOCc1cc[nH]c1 5.42385 0.735240 0.655430 0.8735 82.85 -0.1981 0.0539 0.2520 1721.3319 0.171181 -403.177314 -403.167869 -403.166924 -403.213584 33.800 -1944.315929 -1956.164554 -1967.425830 -1810.827194 33240 gdb_33241 CCOCc1c[nH]cn1 5.62672 0.743590 0.664980 2.4573 78.65 -0.2156 0.0377 0.2533 1681.9676 0.159908 -419.239302 -419.230128 -419.229184 -419.274893 32.403 -1834.609785 -1845.739285 -1856.408193 -1707.072346 33241 gdb_33242 CCOCc1ccoc1 5.49299 0.734800 0.656080 1.6877 78.53 -0.2178 0.0257 0.2435 1700.1545 0.158769 -423.044847 -423.035728 -423.034784 -423.080317 32.297 -1873.462632 -1884.627273 -1895.296181 -1746.209455 33242 gdb_33243 CCOCc1cocn1 5.70712 0.741700 0.664580 1.1539 74.33 -0.2385 0.0076 0.2461 1663.0907 0.147450 -439.107887 -439.098969 -439.098024 -439.143159 31.034 -1764.416629 -1774.818218 -1784.893502 -1643.416578 33243 gdb_33244 COCCc1cc[nH]c1 5.49225 0.669410 0.640370 2.3932 82.86 -0.2025 0.0478 0.2503 1778.8527 0.171637 -403.174029 -403.164699 -403.163755 -403.209420 33.625 -1942.254562 -1954.175350 -1965.437254 -1808.214247 33244 gdb_33245 COCCc1c[nH]cn1 5.70043 0.689290 0.653560 3.6738 78.91 -0.2201 0.0328 0.2529 1725.4490 0.160333 -419.236188 -419.227090 -419.226146 -419.271409 32.229 -1832.655722 -1843.832913 -1854.501821 -1704.886105 33245 gdb_33246 COCCc1ccoc1 5.64911 0.666330 0.637370 1.0879 78.45 -0.2218 0.0202 0.2419 1761.0924 0.159222 -423.041588 -423.032549 -423.031605 -423.076736 32.116 -1871.417581 -1882.632422 -1893.301330 -1743.962345 33246 gdb_33247 COCCc1cocn1 5.84661 0.685050 0.650960 1.3189 74.49 -0.2427 0.0032 0.2459 1708.5441 0.147863 -439.104946 -439.096081 -439.095136 -439.140033 30.863 -1762.571125 -1773.005972 -1783.081256 -1641.454985 33247 gdb_33248 c1c[nH]cc1CCCO 5.32009 0.639840 0.612740 1.8443 82.30 -0.1997 0.0509 0.2506 1822.6656 0.171915 -403.180190 -403.170804 -403.169860 -403.215658 34.193 -1946.120645 -1958.006293 -1969.268197 -1812.128648 33248 gdb_33249 c1c(nc[nH]1)CCCO 5.45965 0.658490 0.628570 3.2612 78.36 -0.2172 0.0357 0.2529 1765.0147 0.160610 -419.242559 -419.233417 -419.232472 -419.277804 32.781 -1836.653582 -1847.803162 -1858.471442 -1708.899025 33249 gdb_33250 c1cocc1CCCO 5.46437 0.638140 0.609750 1.7939 77.87 -0.2191 0.0234 0.2425 1803.3298 0.159435 -423.048160 -423.039038 -423.038094 -423.083523 32.688 -1875.541570 -1886.704327 -1897.373235 -1748.221249 33250 gdb_33251 c1c(nco1)CCCO 6.08638 0.655960 0.598710 1.0888 73.32 -0.2390 0.0081 0.2470 1773.1497 0.148041 -439.111324 -439.102384 -439.101440 -439.146528 31.432 -1766.573377 -1776.961161 -1787.037073 -1645.530656 33251 gdb_33252 c1c[nH]cc1NCCO 5.34145 0.753490 0.683880 1.2639 79.78 -0.1676 0.0596 0.2272 1623.5070 0.160720 -419.222533 -419.213418 -419.212474 -419.257003 33.855 -1824.087087 -1835.253609 -1845.922518 -1695.846210 33252 gdb_33253 c1c(nc[nH]1)NCCO 4.27737 0.876110 0.819230 3.7617 74.85 -0.1915 0.0318 0.2233 1417.1278 0.150061 -435.289551 -435.280970 -435.280026 -435.323692 31.879 -1717.537314 -1728.149746 -1738.225658 -1595.467360 33253 gdb_33254 c1cocc1NCCO 5.45616 0.752010 0.683550 2.6878 75.41 -0.1865 0.0341 0.2205 1602.5471 0.148479 -439.091613 -439.082882 -439.081938 -439.125833 32.144 -1754.204547 -1764.723480 -1774.799392 -1632.544357 33254 gdb_33255 c1c(nco1)NCCO 5.57832 0.767990 0.695700 2.6169 71.54 -0.1954 0.0167 0.2121 1559.8949 0.137110 -455.158308 -455.149726 -455.148781 -455.192546 30.897 -1647.452088 -1657.175340 -1666.657629 -1532.180568 33255 gdb_33256 c1c[nH]cc1OCCO 5.32066 0.787420 0.718140 3.3585 75.12 -0.1959 0.0459 0.2418 1549.3172 0.148430 -439.100547 -439.091773 -439.090829 -439.134889 32.445 -1759.810712 -1770.302663 -1780.378575 -1638.227079 33256 gdb_33257 c1c(nc[nH]1)OCCO 5.49377 0.808890 0.736750 4.1111 71.50 -0.2029 0.0270 0.2298 1499.5877 0.137232 -455.166298 -455.157761 -455.156817 -455.200778 30.949 -1652.465885 -1662.217375 -1671.700291 -1537.346222 33257 gdb_33258 c1cocc1OCCO 5.43788 0.782270 0.716100 1.0602 70.85 -0.2154 0.0194 0.2348 1533.0859 0.136074 -458.967788 -458.959350 -458.958406 -459.001941 30.813 -1688.774184 -1698.588424 -1708.071340 -1573.809515 33258 gdb_33259 c1c(nco1)OCCO 5.60691 0.801910 0.733040 1.5514 67.30 -0.2236 -0.0022 0.2215 1485.5425 0.124679 -475.033293 -475.024961 -475.024017 -475.067808 29.594 -1581.274989 -1590.266566 -1599.156486 -1472.914853 33259 gdb_33260 CCCCn1cccc1 5.03433 0.677200 0.658210 2.2289 89.45 -0.1988 0.0478 0.2466 1813.8303 0.195119 -367.255926 -367.246372 -367.245428 -367.292274 34.856 -2129.978899 -2143.536859 -2155.984755 -1983.424172 33260 gdb_33261 CCCCn1ccnc1 5.29699 0.674370 0.652500 4.2050 84.81 -0.2190 0.0345 0.2535 1794.3731 0.184186 -383.315517 -383.306261 -383.305316 -383.351021 33.386 -2018.768617 -2031.624393 -2043.478666 -1878.061646 33261 gdb_33262 COCCn1cccc1 5.40510 0.706410 0.682020 1.8711 82.61 -0.2024 0.0443 0.2467 1702.8093 0.171454 -403.167823 -403.158570 -403.157626 -403.203350 33.059 -1938.360241 -1950.329347 -1961.591251 -1804.405267 33262 gdb_33263 COCCn1ccnc1 5.69584 0.702090 0.677240 3.7775 78.05 -0.2227 0.0306 0.2532 1683.6025 0.160292 -419.227264 -419.218197 -419.217253 -419.262729 31.662 -1827.055832 -1838.252475 -1848.921383 -1699.439327 33263 gdb_33264 c1ccn(c1)CCCO 5.18982 0.673670 0.654870 3.1191 82.16 -0.1999 0.0459 0.2458 1743.4420 0.171684 -403.174780 -403.165457 -403.164513 -403.210657 33.583 -1942.725821 -1954.651002 -1965.912906 -1808.990475 33264 gdb_33265 c1cn(cn1)CCCO 5.49578 0.670890 0.647430 4.9406 77.57 -0.2202 0.0329 0.2531 1725.0650 0.160698 -419.234285 -419.225226 -419.224282 -419.269703 32.123 -1831.461573 -1842.663236 -1853.332144 -1703.815574 33265 gdb_33266 C#CC#CC#CC1CC1 13.22889 0.454880 0.454240 2.0624 120.36 -0.2228 -0.0462 0.1766 2326.1665 0.111163 -346.272520 -346.263566 -346.262622 -346.306937 32.359 -1662.857434 -1670.572658 -1678.869582 -1562.197461 33266 gdb_33267 C#CC#CC#CC1CN1 13.92863 0.454640 0.454440 1.0730 116.68 -0.2292 -0.0561 0.1731 2288.7630 0.099871 -362.310030 -362.301205 -362.300260 -362.344358 31.430 -1537.791126 -1544.698117 -1552.401418 -1443.452678 33267 gdb_33268 C#CC#CC#CC1CO1 15.36270 0.449320 0.448970 1.6834 110.84 -0.2384 -0.0614 0.1770 2285.8734 0.086960 -382.187235 -382.178517 -382.177573 -382.221523 30.624 -1473.007096 -1479.092679 -1486.203611 -1385.381112 33268 gdb_33269 C1CC1C#CC#CC#N 13.17997 0.452680 0.452130 7.0227 110.30 -0.2524 -0.0715 0.1809 2291.0225 0.101011 -362.371600 -362.363063 -362.362119 -362.405863 30.038 -1576.426855 -1583.514569 -1591.218497 -1482.047619 33269 gdb_33270 N#CC#CC#CC1CN1 13.89442 0.452230 0.452080 5.0818 106.66 -0.2564 -0.0816 0.1748 2254.8704 0.089684 -378.407885 -378.399466 -378.398522 -378.442075 29.128 -1450.591848 -1456.864427 -1463.975359 -1362.544177 33270 gdb_33271 N#CC#CC#CC1CO1 15.28294 0.447120 0.446810 5.3785 100.38 -0.2701 -0.0869 0.1832 2251.2195 0.076743 -398.284391 -398.276068 -398.275124 -398.318526 28.373 -1385.369190 -1390.813458 -1397.331394 -1304.024570 33271 gdb_33272 C#CC#CC(C#C)C#C 2.70884 0.848670 0.669550 0.3154 91.17 -0.2530 -0.0250 0.2279 1586.8488 0.084518 -345.011408 -345.001944 -345.001000 -345.046084 34.123 -1499.349924 -1504.968012 -1512.078944 -1412.223437 33272 gdb_33273 C#CC(C#C)C#CC#N 2.69640 0.849600 0.669500 4.5441 83.64 -0.2875 -0.0523 0.2352 1554.4065 0.074352 -361.110225 -361.101150 -361.100206 -361.144774 31.804 -1412.754310 -1417.727319 -1424.245255 -1331.925503 33273 gdb_33274 C#CC#CC1(CC1)C#C 3.31976 0.839100 0.706810 1.3751 97.18 -0.2313 -0.0198 0.2116 1553.2744 0.109214 -346.250450 -346.241288 -346.240344 -346.284508 34.162 -1649.008311 -1656.593012 -1664.889936 -1548.123061 33274 gdb_33275 C#CC#CC1(CC1)C#N 3.40153 0.834400 0.707040 4.0937 91.33 -0.2499 -0.0362 0.2137 1529.2204 0.099050 -362.356233 -362.347462 -362.346518 -362.390115 31.930 -1566.783924 -1573.724801 -1581.428729 -1472.165607 33275 gdb_33276 C#CC#CC1(CN1)C#C 3.33361 0.847490 0.709840 1.3395 93.96 -0.2382 -0.0319 0.2062 1525.4811 0.097869 -362.286928 -362.277925 -362.276981 -362.320905 33.175 -1523.294413 -1530.089708 -1537.793636 -1428.735709 33276 gdb_33277 C#CC#CC1(CN1)C#N 3.41449 0.842710 0.710030 4.8736 88.12 -0.2570 -0.0492 0.2078 1501.9686 0.087588 -378.391085 -378.382453 -378.381509 -378.424905 31.027 -1440.049696 -1446.188617 -1453.299549 -1351.769848 33277 gdb_33278 C#CC#CC1(CO1)C#C 3.39685 0.845720 0.708740 1.6853 89.40 -0.2515 -0.0401 0.2113 1511.7408 0.084952 -382.165328 -382.156434 -382.155490 -382.199277 32.391 -1459.260257 -1465.235398 -1472.346330 -1371.421547 33278 gdb_33279 C#CC#CC1(CO1)C#N 3.48323 0.840860 0.708970 3.9375 83.88 -0.2687 -0.0588 0.2098 1488.5126 0.074655 -398.267519 -398.258994 -398.258050 -398.301302 30.268 -1374.781858 -1380.099369 -1386.617305 -1293.216355 33279 gdb_33280 C#CC1(CC1)C#CC#N 3.30769 0.838630 0.705870 5.4591 89.53 -0.2600 -0.0460 0.2140 1521.7949 0.099202 -362.350706 -362.341970 -362.341026 -362.384615 31.719 -1563.315682 -1570.278522 -1577.982450 -1468.714307 33280 gdb_33281 C#CC1(CN1)C#CC#N 3.38123 0.838110 0.705300 5.8999 85.66 -0.2660 -0.0529 0.2131 1503.4100 0.087893 -378.386071 -378.377511 -378.376567 -378.419869 30.707 -1436.903366 -1443.087467 -1450.198399 -1348.609712 33281 gdb_33282 C#CC1(CO1)C#CC#N 3.38500 0.844770 0.707510 4.5950 81.53 -0.2853 -0.0661 0.2192 1481.1982 0.074873 -398.263248 -398.254767 -398.253823 -398.297042 30.010 -1372.101767 -1377.446888 -1383.964824 -1290.543167 33282 gdb_33283 C1CC1(C#CC#N)C#N 3.39857 0.832290 0.705340 5.3068 83.64 -0.2870 -0.0635 0.2235 1499.3391 0.088926 -378.454284 -378.445913 -378.444969 -378.488011 29.606 -1479.707638 -1486.010338 -1493.121270 -1391.369431 33283 gdb_33284 N#CC#CC1(CN1)C#N 3.41117 0.840410 0.708190 4.4800 80.44 -0.2905 -0.0765 0.2140 1472.7213 0.077412 -394.487532 -394.479298 -394.478354 -394.521181 28.738 -1351.966885 -1357.466374 -1363.984310 -1269.957107 33284 gdb_33285 N#CC#CC1(CO1)C#N 3.48173 0.838010 0.706840 4.0223 75.88 -0.3098 -0.0856 0.2242 1459.8998 0.064460 -414.362925 -414.354786 -414.353842 -414.396544 28.015 -1286.045810 -1290.716360 -1296.641299 -1210.754770 33285 gdb_33286 C#CC#CC12CC(C1)C2 6.20879 0.711100 0.711080 1.1758 100.02 -0.2396 -0.0153 0.2242 1608.7174 0.135569 -347.454535 -347.446446 -347.445502 -347.487475 31.399 -1776.730865 -1786.765989 -1796.248905 -1661.773099 33286 gdb_33287 C#CC#CC12CC(C1)O2 6.45895 0.723530 0.721550 1.9613 92.06 -0.2420 -0.0358 0.2062 1553.4637 0.110617 -383.362348 -383.354342 -383.353398 -383.395277 30.484 -1582.549460 -1590.858934 -1599.155858 -1480.699729 33287 gdb_33288 C#CC#CC12CN(C1)C2 6.60875 0.700820 0.700800 0.9929 94.92 -0.2477 -0.0242 0.2235 1601.6691 0.124318 -363.476133 -363.468261 -363.467317 -363.508978 30.221 -1641.679633 -1650.961746 -1659.851666 -1533.039628 33288 gdb_33289 N#CC#CC12CC(C1)C2 6.19885 0.708860 0.708860 5.5378 92.04 -0.2792 -0.0418 0.2373 1577.1485 0.125884 -363.554726 -363.547151 -363.546207 -363.587455 28.721 -1690.997448 -1700.465931 -1709.355851 -1582.284651 33289 gdb_33290 N#CC#CC12CC(C1)N2 6.33164 0.715510 0.714550 5.3329 88.11 -0.2609 -0.0532 0.2077 1547.3656 0.114182 -379.584812 -379.577318 -379.576374 -379.617482 28.125 -1561.272512 -1569.902644 -1578.199568 -1458.900067 33290 gdb_33291 N#CC#CC12CC(C1)O2 6.45538 0.720940 0.718900 5.2505 83.91 -0.2625 -0.0628 0.1997 1523.0536 0.100802 -399.460300 -399.452792 -399.451848 -399.492991 27.899 -1495.411050 -1503.143844 -1510.847772 -1399.789346 33291 gdb_33292 N#CC#CC12CN(C1)C2 6.59541 0.697950 0.697940 3.3791 87.07 -0.2629 -0.0513 0.2115 1571.2700 0.114293 -379.575367 -379.567912 -379.566968 -379.608060 27.843 -1555.345690 -1564.000294 -1572.297218 -1452.987677 33292 gdb_33293 C#CC#CC12CC1CC2 5.64790 0.728610 0.692890 1.5672 101.55 -0.2213 -0.0151 0.2062 1623.2528 0.134928 -347.477556 -347.469055 -347.468111 -347.510928 32.443 -1791.176750 -1800.953340 -1810.436256 -1676.490067 33293 gdb_33294 C#CC#CC12CC1CO2 5.86300 0.746140 0.707670 2.0935 94.12 -0.2266 -0.0324 0.1942 1558.6537 0.110841 -383.388111 -383.379965 -383.379021 -383.421164 30.714 -1598.715974 -1606.937597 -1615.234521 -1496.944055 33294 gdb_33295 C#CC#CC12CC1OC2 6.10141 0.721060 0.684720 0.7067 93.24 -0.2276 -0.0237 0.2039 1585.9223 0.110785 -383.389453 -383.381232 -383.380288 -383.422592 30.876 -1599.558092 -1607.732651 -1616.029575 -1497.840138 33295 gdb_33296 C#CC#CC12CCC1N2 5.96435 0.725990 0.691120 2.2642 96.89 -0.2316 -0.0196 0.2120 1607.2863 0.123576 -363.516641 -363.508350 -363.507406 -363.549829 31.436 -1667.098768 -1676.117955 -1685.007875 -1558.673998 33296 gdb_33297 C#CC#CC12CCC1O2 6.30911 0.723500 0.689580 1.9508 93.36 -0.2360 -0.0297 0.2063 1592.2764 0.110517 -383.396486 -383.388239 -383.387295 -383.429672 30.943 -1603.971362 -1612.129607 -1620.426531 -1502.282901 33297 gdb_33298 C#CC#CC12CN1CC2 5.89445 0.736720 0.700840 1.8567 97.24 -0.2292 -0.0287 0.2005 1588.8707 0.123365 -363.511648 -363.503343 -363.502399 -363.544863 31.403 -1663.965615 -1672.976017 -1681.865937 -1555.557788 33298 gdb_33299 N#CC#CC12CC1CC2 5.63279 0.726970 0.691480 5.9578 93.58 -0.2530 -0.0409 0.2121 1590.5200 0.125058 -363.578827 -363.570781 -363.569837 -363.612035 29.916 -1706.121042 -1715.293969 -1724.183889 -1597.708823 33299 gdb_33300 N#CC#CC12CC1CO2 5.85148 0.743930 0.705850 5.7146 86.06 -0.2540 -0.0590 0.1950 1527.1086 0.100760 -399.487409 -399.479664 -399.478720 -399.520330 28.369 -1512.422192 -1520.006266 -1527.710194 -1416.944815 33300 gdb_33301 N#CC#CC12CC1OC2 6.08808 0.719010 0.683000 4.3121 85.61 -0.2571 -0.0503 0.2068 1553.8637 0.100854 -399.489570 -399.481799 -399.480855 -399.522541 28.383 -1513.778239 -1521.345997 -1529.049925 -1418.332237 33301 gdb_33302 N#CC#CC12CCC1N2 5.95083 0.724010 0.689350 6.3100 88.88 -0.2654 -0.0457 0.2198 1575.2964 0.113603 -379.616879 -379.609019 -379.608074 -379.649914 28.997 -1581.394844 -1589.795307 -1598.091603 -1479.251439 33302 gdb_33303 N#CC#CC12CCC1O2 6.29961 0.721200 0.687630 5.2501 85.41 -0.2669 -0.0563 0.2106 1560.8868 0.100525 -399.495291 -399.487481 -399.486537 -399.528308 28.505 -1517.368218 -1524.911503 -1532.615431 -1421.951082 33303 gdb_33304 N#CC#CC12CN1CC2 5.87939 0.734820 0.699040 5.7417 89.07 -0.2566 -0.0548 0.2018 1557.1569 0.113367 -379.611311 -379.603434 -379.602490 -379.644369 28.985 -1577.900873 -1586.290669 -1594.587593 -1475.771901 33304 gdb_33305 C#CC#CC1=CCCC1 7.19602 0.647640 0.602090 1.3916 107.91 -0.2192 -0.0424 0.1767 1800.3903 0.135770 -347.526636 -347.517994 -347.517050 -347.560411 32.129 -1821.974892 -1831.663003 -1841.145919 -1707.541095 33305 gdb_33306 C#CC#CC1=CCOC1 7.92476 0.646170 0.601960 1.0977 100.10 -0.2281 -0.0529 0.1752 1747.3209 0.111459 -383.441469 -383.432932 -383.431988 -383.475518 30.528 -1632.198600 -1640.174867 -1648.471791 -1531.051679 33306 gdb_33307 C#CC#CC1=NCCN1 7.85098 0.672030 0.625480 2.6854 96.18 -0.2248 -0.0533 0.1715 1707.6270 0.113100 -379.627042 -379.618692 -379.617748 -379.660499 30.506 -1587.772218 -1595.865201 -1604.162125 -1485.893621 33307 gdb_33308 C#CC#CC1=NCCO1 8.08744 0.677920 0.630430 1.2908 92.31 -0.2439 -0.0591 0.1848 1681.3627 0.100455 -399.505677 -399.497336 -399.496392 -399.539618 29.394 -1523.885526 -1531.095605 -1538.799533 -1429.048209 33308 gdb_33309 C1CC=C(C1)C#CC#N 7.18504 0.644900 0.599650 5.9754 98.84 -0.2481 -0.0666 0.1815 1768.6989 0.125701 -363.627094 -363.618851 -363.617907 -363.660749 29.770 -1736.409019 -1745.458327 -1754.348247 -1628.277296 33309 gdb_33310 C1C=C(CO1)C#CC#N 7.92123 0.642890 0.599100 4.3608 91.22 -0.2535 -0.0777 0.1757 1716.7679 0.101287 -399.540528 -399.532355 -399.531411 -399.574572 28.234 -1545.754842 -1553.070342 -1560.774270 -1450.982158 33310 gdb_33311 N#CC#CC1=NCCN1 7.84970 0.668460 0.622270 5.5568 87.51 -0.2437 -0.0789 0.1647 1678.2839 0.102911 -395.724610 -395.716635 -395.715691 -395.757942 28.273 -1500.392844 -1507.831963 -1515.535891 -1404.813183 33311 gdb_33312 C1COC(=N1)C#CC#N 8.08515 0.674300 0.627290 5.4995 83.47 -0.2686 -0.0852 0.1834 1651.9420 0.090316 -415.602325 -415.594397 -415.593453 -415.636021 27.130 -1435.928845 -1442.508904 -1449.619836 -1347.315161 33312 gdb_33313 C#CC#CC1C2CC1C2 6.77441 0.721530 0.705930 1.2279 97.88 -0.2371 -0.0140 0.2231 1597.3178 0.135888 -347.449459 -347.441515 -347.440571 -347.482318 30.799 -1773.545629 -1783.671742 -1793.154658 -1658.537035 33313 gdb_33314 C#CC#CC1C2CC1O2 7.05682 0.714400 0.697030 1.1789 89.33 -0.2426 -0.0243 0.2183 1563.6783 0.111217 -383.359381 -383.351578 -383.350633 -383.392155 29.719 -1580.687641 -1589.124499 -1597.420796 -1478.740646 33314 gdb_33315 C#CC#CC1C2CN1C2 7.09573 0.727990 0.714280 1.8337 94.74 -0.2341 -0.0274 0.2067 1564.1253 0.124168 -363.470839 -363.463022 -363.462078 -363.503588 29.984 -1638.357601 -1647.674227 -1656.564147 -1529.657354 33315 gdb_33316 N#CC#CC1C2CC1C2 6.76794 0.720140 0.704580 5.5059 90.04 -0.2761 -0.0405 0.2357 1564.5199 0.125844 -363.550263 -363.542732 -363.541788 -363.582978 28.421 -1688.196875 -1697.692969 -1706.582889 -1579.475294 33316 gdb_33317 N#CC#CC1C2CC1O2 7.04941 0.712700 0.695390 3.3850 81.80 -0.2655 -0.0516 0.2139 1531.5133 0.101030 -399.458967 -399.451549 -399.450605 -399.491613 27.445 -1494.574581 -1502.363850 -1510.067778 -1398.924639 33317 gdb_33318 N#CC#CC1C2CN1C2 7.09170 0.726100 0.712440 5.3332 86.77 -0.2543 -0.0542 0.2001 1532.5008 0.114030 -379.570221 -379.562796 -379.561852 -379.602834 27.686 -1552.116529 -1560.789958 -1569.086882 -1449.708315 33318 gdb_33319 C#CC#CC1C2CCC12 4.44445 0.825180 0.779760 1.5786 96.22 -0.2292 -0.0115 0.2177 1482.4099 0.135381 -347.472077 -347.463771 -347.462827 -347.505318 31.780 -1787.738628 -1797.637582 -1807.120498 -1672.969742 33319 gdb_33320 C#CC#CC1C2CCN12 4.66472 0.832290 0.788260 1.4988 92.85 -0.2289 -0.0250 0.2039 1447.8115 0.123635 -363.507545 -363.499372 -363.498428 -363.540685 30.914 -1661.390946 -1670.484179 -1679.374099 -1552.936055 33320 gdb_33321 C#CC#CC1C2COC12 4.73397 0.821750 0.776290 2.2455 89.28 -0.2277 -0.0142 0.2135 1449.5507 0.111135 -383.383854 -383.375778 -383.374834 -383.417037 30.216 -1596.044669 -1604.310217 -1612.607141 -1494.354325 33321 gdb_33322 N#CC#CC1C2CCC12 4.43720 0.826190 0.780410 5.7998 88.64 -0.2649 -0.0380 0.2268 1448.6851 0.125349 -363.573285 -363.565401 -363.564457 -363.606382 29.377 -1702.643388 -1711.917971 -1720.807891 -1594.161514 33322 gdb_33323 N#CC#CC1C2CCN12 4.65659 0.832430 0.788110 4.4408 85.36 -0.2538 -0.0519 0.2019 1415.6975 0.113533 -379.607142 -379.599377 -379.598433 -379.640137 28.569 -1575.284788 -1583.744865 -1592.041789 -1473.116283 33323 gdb_33324 N#CC#CC1C2COC12 4.73119 0.823030 0.777300 6.2260 81.79 -0.2561 -0.0410 0.2151 1415.2942 0.101067 -399.484562 -399.476899 -399.475955 -399.517608 27.842 -1510.635674 -1518.271203 -1525.975131 -1415.236735 33324 gdb_33325 C#CC#CC1CC1C#C 3.00137 0.886080 0.718790 1.2829 95.51 -0.2322 -0.0166 0.2156 1520.7024 0.109771 -346.252770 -346.243748 -346.242804 -346.286950 33.471 -1650.464132 -1658.136684 -1666.433608 -1549.655438 33325 gdb_33326 C#CC#CC1CC1C#N 3.06970 0.883990 0.721340 4.0597 90.18 -0.2467 -0.0291 0.2177 1495.2842 0.099557 -362.358532 -362.349893 -362.348949 -362.392543 31.286 -1568.226567 -1575.250275 -1582.954203 -1473.689199 33326 gdb_33327 C#CC#CC1NC1C#C 3.07002 0.871380 0.708470 1.8734 91.82 -0.2388 -0.0238 0.2150 1519.5168 0.098281 -362.286999 -362.278135 -362.277191 -362.321112 32.543 -1523.338966 -1530.221485 -1537.925413 -1428.865603 33327 gdb_33328 C#CC#CC1NC1C#N 3.14147 0.868910 0.710540 4.5259 86.64 -0.2540 -0.0371 0.2169 1494.4356 0.087996 -378.391182 -378.382694 -378.381750 -378.425116 30.419 -1440.110565 -1446.339847 -1453.450779 -1351.902252 33328 gdb_33329 C#CC#CC1OC1C#C 3.13420 0.872550 0.711670 1.6874 87.49 -0.2479 -0.0367 0.2112 1495.9488 0.085303 -382.167868 -382.159050 -382.158106 -382.202002 31.874 -1460.854130 -1466.876961 -1473.987893 -1373.131509 33329 gdb_33330 C#CC#CC1OC1C#N 3.20278 0.873880 0.715990 3.3705 82.49 -0.2639 -0.0513 0.2125 1467.0600 0.075019 -398.270029 -398.261592 -398.260648 -398.303966 29.759 -1376.356905 -1381.729637 -1388.247573 -1294.888039 33330 gdb_33331 C#CC1CC1C#CC#N 3.00061 0.892140 0.722840 5.4590 87.88 -0.2625 -0.0427 0.2198 1481.8780 0.099649 -362.353464 -362.344839 -362.343895 -362.387518 31.123 -1565.046352 -1572.078845 -1579.782773 -1470.535966 33331 gdb_33332 C#CC1NC1C#CC#N 3.06397 0.877230 0.712060 5.7300 84.07 -0.2685 -0.0498 0.2186 1481.0574 0.088122 -378.386684 -378.378210 -378.377266 -378.420673 30.229 -1437.288029 -1443.526096 -1450.637028 -1349.114230 33332 gdb_33333 C#CC1OC1C#CC#N 3.12428 0.878590 0.715170 4.2771 79.79 -0.2791 -0.0634 0.2156 1457.8900 0.075212 -398.266034 -398.257628 -398.256684 -398.300016 29.503 -1373.850007 -1379.242192 -1385.760128 -1292.409379 33333 gdb_33334 N#CC#CC1CC1C#N 3.08255 0.883710 0.722000 7.1301 82.48 -0.2858 -0.0558 0.2300 1462.9623 0.089336 -378.457196 -378.448927 -378.447983 -378.491078 29.053 -1481.534944 -1487.901650 -1495.012582 -1393.294001 33334 gdb_33335 N#CC#CC1NC1C#N 3.15182 0.868410 0.710800 7.4215 78.77 -0.2932 -0.0637 0.2295 1462.5533 0.077726 -394.488811 -394.480682 -394.479738 -394.522625 28.232 -1352.769469 -1358.334847 -1364.852783 -1270.863230 33335 gdb_33336 N#CC#CC1OC1C#N 3.21166 0.873370 0.716070 5.5682 74.66 -0.3045 -0.0786 0.2259 1435.7871 0.064795 -414.365977 -414.357916 -414.356971 -414.399773 27.532 -1287.960967 -1292.680463 -1298.604775 -1212.780997 33336 gdb_33337 C#CC#CC1CC2CC12 5.11175 0.754100 0.719180 1.4760 95.53 -0.2378 -0.0115 0.2263 1574.5124 0.135266 -347.470352 -347.462004 -347.461060 -347.503744 31.854 -1786.656175 -1796.528774 -1806.011690 -1671.982043 33337 gdb_33338 C#CC#CC1CC2CN12 5.25502 0.777020 0.738650 1.7110 92.25 -0.2359 -0.0250 0.2109 1518.4796 0.123576 -363.506254 -363.498062 -363.497118 -363.539455 30.958 -1660.580832 -1669.662142 -1678.552062 -1552.164219 33338 gdb_33339 C#CC#CC1CC2NC12 5.34279 0.747820 0.714320 2.7658 92.67 -0.2309 -0.0095 0.2214 1565.3595 0.123795 -363.506968 -363.498766 -363.497822 -363.540227 31.084 -1661.028873 -1670.103908 -1678.993828 -1552.648656 33339 gdb_33340 C#CC#CC1CC2OC12 5.42408 0.752010 0.719320 2.3996 88.76 -0.2384 -0.0152 0.2232 1538.4429 0.110939 -383.390630 -383.382519 -383.381575 -383.423877 30.328 -1600.296670 -1608.540255 -1616.837179 -1498.646487 33340 gdb_33341 C#CC#CC1OC2CC12 5.49384 0.759700 0.727490 1.8883 88.03 -0.2401 -0.0300 0.2101 1525.9657 0.110809 -383.382061 -383.373965 -383.373021 -383.415263 30.408 -1594.919545 -1603.172543 -1611.469467 -1493.241124 33341 gdb_33342 N#CC#CC1CC2CC12 5.10462 0.753450 0.718540 5.6977 87.91 -0.2765 -0.0382 0.2383 1541.2322 0.125230 -363.571437 -363.563510 -363.562566 -363.604680 29.457 -1701.483751 -1710.731351 -1719.621271 -1593.093494 33342 gdb_33343 N#CC#CC1CC2CN12 5.25642 0.775000 0.736890 4.9874 84.61 -0.2571 -0.0519 0.2052 1487.8051 0.113446 -379.605890 -379.598094 -379.597150 -379.638956 28.641 -1574.499147 -1582.939771 -1591.236695 -1472.375195 33343 gdb_33344 N#CC#CC1CC2NC12 5.31408 0.750540 0.716600 6.9343 85.00 -0.2517 -0.0359 0.2158 1526.7099 0.113721 -379.608368 -379.600576 -379.599632 -379.641490 28.712 -1576.054114 -1584.497248 -1592.794172 -1473.965303 33344 gdb_33345 N#CC#CC1CC2OC12 5.40610 0.753450 0.720560 6.3827 81.16 -0.2723 -0.0421 0.2302 1502.0405 0.100845 -399.491183 -399.483478 -399.482534 -399.524285 27.978 -1514.790411 -1522.399585 -1530.103513 -1419.426613 33345 gdb_33346 N#CC#CC1OC2CC12 5.47757 0.759520 0.727070 5.3358 80.29 -0.2621 -0.0569 0.2052 1492.5307 0.100702 -399.481109 -399.473421 -399.472476 -399.514159 28.064 -1508.468885 -1516.088727 -1523.792027 -1413.072457 33346 gdb_33347 C#CC#CC1CC=CC1 6.24072 0.679770 0.638150 1.2985 97.05 -0.2384 -0.0089 0.2295 1708.9235 0.135524 -347.514902 -347.506323 -347.505379 -347.548758 32.102 -1814.611701 -1824.339345 -1833.822261 -1700.228733 33347 gdb_33348 C#CC#CC1CN=CO1 5.79415 0.723990 0.695300 1.2794 84.99 -0.2518 -0.0350 0.2168 1560.8824 0.100614 -399.500825 -399.492690 -399.491746 -399.534625 29.151 -1520.840853 -1528.180198 -1535.884126 -1425.915056 33348 gdb_33349 N#CC#CC1CC=CC1 6.19505 0.679030 0.637640 5.5182 89.53 -0.2612 -0.0357 0.2255 1674.1080 0.125484 -363.616043 -363.607875 -363.606931 -363.649779 29.709 -1729.474417 -1738.570788 -1747.460708 -1621.393522 33349 gdb_33350 N#CC#CC1CN=CO1 5.76857 0.723010 0.694760 3.7676 77.47 -0.2780 -0.0623 0.2157 1527.8048 0.090393 -415.599086 -415.591335 -415.590391 -415.632720 26.906 -1433.896343 -1440.587472 -1447.698404 -1345.243754 33350 gdb_33351 C#CC#CC1CCC=C1 6.00364 0.681960 0.643820 1.4728 97.81 -0.2373 -0.0109 0.2264 1711.7315 0.135596 -347.513870 -347.505277 -347.504333 -347.547721 32.096 -1813.964112 -1823.682971 -1833.165887 -1699.578006 33351 gdb_33352 C#CC#CC1COC=N1 5.81938 0.716650 0.687270 1.6867 84.40 -0.2497 -0.0243 0.2254 1572.8306 0.100735 -399.499511 -399.491333 -399.490389 -399.533444 29.150 -1520.016306 -1527.328668 -1535.032596 -1425.173968 33352 gdb_33353 C#CC#CC1OCC=C1 5.34033 0.731760 0.704220 1.9136 89.73 -0.2442 -0.0234 0.2209 1579.4384 0.111264 -383.428558 -383.420174 -383.419230 -383.462441 30.524 -1624.096831 -1632.169107 -1640.466031 -1522.845744 33353 gdb_33354 N#CC#CC1CCC=C1 5.96720 0.681200 0.643290 5.7223 90.14 -0.2646 -0.0371 0.2275 1676.8378 0.125542 -363.614996 -363.606811 -363.605867 -363.648732 29.712 -1728.817415 -1737.903118 -1746.793038 -1620.736520 33354 gdb_33355 N#CC#CC1COC=N1 5.78650 0.716050 0.687160 5.0154 76.87 -0.2806 -0.0514 0.2292 1538.8179 0.090575 -415.598872 -415.591090 -415.590146 -415.632636 26.851 -1433.762056 -1440.433732 -1447.544664 -1345.191043 33355 gdb_33356 N#CC#CC1OCC=C1 5.30895 0.731410 0.704410 5.5267 82.00 -0.2681 -0.0498 0.2184 1545.0558 0.101188 -399.528352 -399.520383 -399.519439 -399.562056 28.173 -1538.114293 -1545.557805 -1553.261733 -1443.128255 33356 gdb_33357 C#CC#CC1CCCC1 6.10857 0.646740 0.605570 1.5108 99.33 -0.2366 -0.0072 0.2294 1824.9170 0.159428 -348.722578 -348.713354 -348.712409 -348.758443 33.718 -1944.587640 -1955.687647 -1966.355927 -1818.094376 33357 gdb_33358 C#CC#CC1CCCO1 4.24480 0.758940 0.748720 1.9023 90.09 -0.2435 -0.0185 0.2250 1562.9655 0.135527 -384.639657 -384.630862 -384.629918 -384.674411 31.918 -1756.220733 -1765.812209 -1775.295125 -1642.145245 33358 gdb_33359 C#CC#CC1CCOC1 6.11360 0.656980 0.621580 0.8850 91.51 -0.2414 -0.0143 0.2272 1743.6120 0.135937 -384.640114 -384.631346 -384.630402 -384.674761 31.807 -1756.507505 -1766.115923 -1775.598839 -1642.364873 33359 gdb_33360 C#CC#CC1COCO1 5.68915 0.698410 0.671230 1.0354 83.45 -0.2498 -0.0294 0.2204 1620.0811 0.111815 -420.560541 -420.552075 -420.551131 -420.595006 30.137 -1570.241499 -1578.261691 -1586.558615 -1469.099598 33360 gdb_33361 C#CC#CC1OCCO1 4.39486 0.784330 0.776390 1.5651 81.88 -0.2500 -0.0254 0.2246 1483.4108 0.111638 -420.559940 -420.551340 -420.550396 -420.595014 30.174 -1569.864366 -1577.800472 -1586.097396 -1469.104618 33361 gdb_33362 C1CCC(C1)C#CC#N 6.07770 0.645390 0.604470 5.7493 91.79 -0.2769 -0.0340 0.2430 1789.9467 0.149406 -364.823886 -364.815087 -364.814143 -364.859559 31.311 -1859.555151 -1870.032668 -1880.108580 -1739.318779 33362 gdb_33363 N#CC#CC1CCCO1 4.99528 0.710870 0.684750 5.5690 83.51 -0.2741 -0.0468 0.2273 1615.4813 0.125569 -400.739624 -400.731305 -400.730360 -400.774046 29.559 -1670.346754 -1679.347743 -1688.237036 -1562.440307 33363 gdb_33364 N#CC#CC1CCOC1 6.02567 0.657090 0.622410 4.4017 84.17 -0.2732 -0.0414 0.2318 1705.8449 0.125848 -400.740568 -400.732217 -400.731273 -400.774992 29.482 -1670.939123 -1679.920032 -1688.809952 -1563.033930 33364 gdb_33365 N#CC#CC1COCO1 5.71286 0.695520 0.668270 3.8811 76.10 -0.2848 -0.0568 0.2280 1589.7018 0.101656 -436.659398 -436.651330 -436.650386 -436.693621 27.861 -1483.670984 -1491.051745 -1498.755673 -1388.754601 33365 gdb_33366 C1COC(O1)C#CC#N 4.48025 0.774420 0.764550 4.4980 74.80 -0.2835 -0.0527 0.2308 1466.0144 0.101450 -436.658716 -436.650513 -436.649569 -436.693655 27.920 -1483.243023 -1490.539070 -1498.242998 -1388.775936 33366 gdb_33367 C#CC#CCC#CC#C 4.55932 0.530670 0.476730 0.6300 101.67 -0.2473 -0.0310 0.2163 2125.9026 0.085576 -345.040338 -345.030973 -345.030029 -345.075258 33.352 -1517.503760 -1523.183971 -1530.294903 -1430.530385 33367 gdb_33368 C#CC#CCC#CC#N 4.56407 0.529530 0.475860 4.6165 94.02 -0.2640 -0.0540 0.2100 2090.4510 0.075426 -361.139452 -361.130489 -361.129545 -361.174226 31.034 -1431.094515 -1436.137805 -1442.655741 -1350.406898 33368 gdb_33369 C(C#CC#N)C#CC#N 4.63417 0.525460 0.473320 4.6961 86.27 -0.3036 -0.0734 0.2302 2062.1638 0.065177 -377.236869 -377.228280 -377.227336 -377.271493 28.838 -1343.620388 -1348.009186 -1353.934126 -1269.216019 33369 gdb_33370 C#CC#CCC1CCC1 5.44630 0.611310 0.566210 1.3099 98.37 -0.2390 -0.0087 0.2303 1930.0672 0.157966 -348.694846 -348.685469 -348.684525 -348.729994 34.540 -1927.185561 -1938.189558 -1948.858466 -1800.242372 33370 gdb_33371 C#CC#CCC1CCO1 6.00705 0.621200 0.580720 2.6280 91.56 -0.2375 -0.0105 0.2270 1859.6921 0.134133 -384.615876 -384.606691 -384.605747 -384.651035 32.790 -1741.297942 -1750.644688 -1760.127604 -1627.476594 33371 gdb_33372 C#CC#CCC1COC1 5.93292 0.609530 0.571450 1.3388 90.25 -0.2461 -0.0164 0.2297 1863.3405 0.134355 -384.611688 -384.602491 -384.601547 -384.647147 32.553 -1738.669934 -1748.009151 -1757.492067 -1625.036839 33372 gdb_33373 C#CC#CCN1CCC1 5.89559 0.628600 0.583070 1.4906 95.34 -0.2232 -0.0156 0.2076 1864.1253 0.146239 -364.727065 -364.717869 -364.716925 -364.762009 33.406 -1798.799102 -1809.027498 -1819.103410 -1678.105276 33373 gdb_33374 C1CC(C1)CC#CC#N 5.47016 0.608420 0.564050 5.4634 91.03 -0.2797 -0.0359 0.2438 1897.9522 0.147921 -364.795976 -364.787018 -364.786074 -364.831003 32.157 -1842.041374 -1852.419118 -1862.495030 -1721.399632 33374 gdb_33375 N#CC#CCC1CCO1 5.98565 0.621990 0.581200 6.7421 84.12 -0.2634 -0.0377 0.2258 1819.9377 0.124073 -400.716670 -400.707902 -400.706958 -400.751656 30.437 -1655.942913 -1664.662150 -1673.552070 -1548.390380 33375 gdb_33376 C1C(CO1)CC#CC#N 5.97636 0.606560 0.569820 4.2662 82.95 -0.2630 -0.0441 0.2190 1830.4475 0.124238 -400.711824 -400.703042 -400.702098 -400.747032 30.239 -1652.902004 -1661.612457 -1670.502377 -1545.488779 33376 gdb_33377 C1CN(C1)CC#CC#N 5.94649 0.622160 0.579140 5.6079 87.91 -0.2387 -0.0427 0.1960 1838.8976 0.136121 -380.827502 -380.818695 -380.817751 -380.862386 31.100 -1713.220052 -1722.803369 -1732.286285 -1598.865949 33377 gdb_33378 C#CC#CCCC1CC1 7.90387 0.481490 0.472620 1.4473 99.27 -0.2389 -0.0079 0.2310 2281.2878 0.157338 -348.692350 -348.682584 -348.681640 -348.728005 35.545 -1925.619298 -1936.379195 -1947.048103 -1798.994257 33378 gdb_33379 C#CC#CCCC1CO1 8.83802 0.483450 0.475470 1.9109 91.89 -0.2422 -0.0111 0.2311 2210.4659 0.133381 -384.614471 -384.604947 -384.604003 -384.650039 33.774 -1740.416292 -1749.550313 -1759.033229 -1626.851595 33379 gdb_33380 C#CC#CCCN1CC1 8.23416 0.496450 0.486870 1.5463 96.06 -0.2394 -0.0103 0.2290 2195.3787 0.145721 -364.725847 -364.716316 -364.715372 -364.761183 34.394 -1798.034796 -1808.052977 -1818.128889 -1677.586953 33380 gdb_33381 C#CC#CCOC1CC1 3.41884 0.774480 0.652890 0.9412 89.22 -0.2462 -0.0241 0.2221 1668.3377 0.133202 -384.602170 -384.592800 -384.591856 -384.637559 33.882 -1732.697304 -1741.927961 -1751.410877 -1619.020283 33381 gdb_33382 C1CC1CCC#CC#N 7.92943 0.479500 0.470800 5.6307 91.98 -0.2789 -0.0354 0.2435 2245.0549 0.147251 -364.793538 -364.784180 -364.783236 -364.829082 33.183 -1840.511507 -1850.638248 -1860.714160 -1720.194187 33382 gdb_33383 N#CC#CCCC1CO1 8.84071 0.482290 0.474580 5.2828 84.58 -0.2822 -0.0387 0.2435 2170.8349 0.123293 -400.715218 -400.706107 -400.705163 -400.750638 31.418 -1655.031770 -1663.535772 -1672.425692 -1547.751576 33383 gdb_33384 C1CN1CCC#CC#N 8.30558 0.493510 0.484180 5.3418 88.83 -0.2539 -0.0380 0.2159 2162.7627 0.135604 -380.826733 -380.817604 -380.816660 -380.861939 32.061 -1712.737497 -1722.118757 -1731.601673 -1598.585453 33384 gdb_33385 C1CC1OCC#CC#N 3.43467 0.770250 0.650830 4.2739 82.11 -0.2693 -0.0517 0.2176 1639.9247 0.123013 -400.701829 -400.692841 -400.691896 -400.737127 31.613 -1646.630052 -1655.211237 -1664.100530 -1539.273302 33385 gdb_33386 C#CC(C#C)(C#C)C#C 1.49727 1.497230 1.497190 0.0007 80.76 -0.2716 0.0195 0.2911 1101.2481 0.082869 -344.980083 -344.970404 -344.969460 -345.014122 35.587 -1479.693205 -1485.176379 -1492.287311 -1392.166995 33386 gdb_33387 C#CC(C#C)(C#C)C#N 1.51591 1.515800 1.488150 3.6287 75.67 -0.2888 -0.0012 0.2877 1077.0149 0.072521 -361.083522 -361.074193 -361.073249 -361.117434 33.453 -1395.997937 -1400.811559 -1407.329495 -1314.769407 33387 gdb_33388 C#CC(C#C)(C#N)C#N 1.53485 1.507290 1.504200 4.3011 70.72 -0.3113 -0.0238 0.2875 1053.4504 0.062033 -377.183477 -377.174472 -377.173527 -377.217265 31.451 -1310.116428 -1314.244182 -1320.168494 -1235.187461 33388 gdb_33389 C#CC(C#N)(C#N)C#N 1.53515 1.518160 1.518090 3.8360 65.88 -0.3399 -0.0470 0.2929 1030.5711 0.051455 -393.279629 -393.270939 -393.269994 -393.313258 29.555 -1221.848502 -1225.284741 -1230.616058 -1153.197135 33389 gdb_33390 C(#N)C(C#N)(C#N)C#N 1.53182 1.531790 1.531750 0.0002 61.16 -0.3963 -0.0715 0.3249 1008.4589 0.040767 -409.371710 -409.363317 -409.362373 -409.405168 27.771 -1131.025987 -1133.759416 -1138.498364 -1068.644689 33390 gdb_33391 C#CC(C#C)C1CCC1 2.22166 1.294280 0.855060 0.7697 87.16 -0.2580 0.0350 0.2930 1351.6999 0.156980 -348.670949 -348.661501 -348.660557 -348.705500 35.357 -1912.189978 -1923.149423 -1933.818331 -1784.872167 33391 gdb_33392 C#CC(C#C)C1CCO1 2.33973 1.394980 1.048820 1.9327 79.18 -0.2467 0.0305 0.2772 1182.5646 0.133191 -384.591302 -384.582103 -384.581159 -384.625737 33.498 -1725.877536 -1735.215497 -1744.698413 -1611.601872 33392 gdb_33393 C#CC(C#C)C1COC1 2.23186 1.341060 0.882440 1.3444 79.27 -0.2503 0.0249 0.2752 1278.9410 0.133350 -384.587928 -384.578680 -384.577736 -384.622720 33.388 -1723.760320 -1733.067534 -1742.550450 -1609.708677 33393 gdb_33394 C#CC(C#C)N1CCC1 2.30618 1.360550 1.012130 0.9112 83.49 -0.2245 0.0230 0.2476 1224.7725 0.145428 -364.703909 -364.694673 -364.693729 -364.738094 34.267 -1784.268503 -1794.471800 -1804.547712 -1663.098398 33394 gdb_33395 C#CC(C#N)C1CCC1 2.25086 1.291540 0.857800 3.9491 82.02 -0.2821 0.0146 0.2967 1326.2492 0.146775 -364.778061 -364.768979 -364.768035 -364.812467 33.225 -1830.799551 -1841.099483 -1851.175395 -1709.768125 33395 gdb_33396 C#CC(C#N)C1CCO1 2.40264 1.395110 1.060090 3.8345 74.21 -0.2634 0.0103 0.2737 1154.4436 0.122918 -400.698129 -400.689279 -400.688334 -400.732423 31.413 -1644.308268 -1652.976050 -1661.865343 -1536.321500 33396 gdb_33397 C#CC(C#N)C1COC1 2.25776 1.343880 0.889380 3.1117 74.21 -0.2641 0.0037 0.2678 1250.4827 0.122997 -400.693766 -400.684869 -400.683925 -400.728388 31.330 -1641.570447 -1650.208735 -1659.098655 -1533.789501 33397 gdb_33398 C#CC(C#N)N1CCC1 2.35422 1.361050 1.020180 2.9592 78.50 -0.2432 0.0037 0.2469 1197.9767 0.135071 -380.810917 -380.801996 -380.801051 -380.844991 32.269 -1702.812815 -1712.324596 -1721.806885 -1587.950430 33398 gdb_33399 C1CC(C1)C(C#N)C#N 2.26842 1.293380 0.860750 4.6591 77.07 -0.3250 -0.0080 0.3170 1300.7949 0.136402 -380.881764 -380.873026 -380.872082 -380.916008 31.239 -1747.269945 -1756.896561 -1766.379477 -1632.514237 33399 gdb_33400 N#C[C-](C#N)C1C[NH2+]C1 2.85921 1.272320 1.017640 12.3381 78.59 -0.1650 -0.0112 0.1539 1160.4101 0.126662 -396.876780 -396.868505 -396.867561 -396.910956 29.869 -1595.538269 -1604.566241 -1613.456161 -1487.117264 33400 gdb_33401 C1CN(C1)C(C#N)C#N 2.35518 1.361930 1.021740 4.1837 73.51 -0.2623 -0.0193 0.2431 1175.5783 0.124629 -396.913621 -396.905020 -396.904076 -396.947584 30.332 -1618.656328 -1627.479732 -1636.369652 -1510.101664 33401 gdb_33402 C#CC(C1CC1)C2CC2 1.93197 1.428160 0.878100 0.6561 88.28 -0.2553 0.0541 0.3094 1364.1383 0.181082 -349.890944 -349.881436 -349.880492 -349.925807 35.918 -2049.896200 -2062.595100 -2074.450000 -1909.403210 33402 gdb_33403 C#CC(C1CC1)C1CO1 1.86840 1.525340 0.898260 1.0728 81.28 -0.2594 0.0470 0.3064 1303.9544 0.157320 -385.813843 -385.804651 -385.803707 -385.848387 34.056 -1865.181396 -1876.300856 -1886.969764 -1737.603169 33403 gdb_33404 C#CC(C1CC1)N1CC1 1.99647 1.505420 0.915010 1.1674 85.46 -0.2372 0.0467 0.2839 1302.4360 0.169328 -365.923841 -365.914624 -365.913680 -365.958104 34.812 -1921.935193 -1933.927517 -1945.189421 -1787.443071 33404 gdb_33405 C#CC(C1CN1)C1CO1 2.45834 1.271780 0.927400 2.7661 77.34 -0.2455 0.0348 0.2802 1269.0805 0.146339 -401.854743 -401.845778 -401.844834 -401.889047 32.873 -1742.242343 -1752.615067 -1762.690979 -1620.890888 33405 gdb_33406 C#CC(C1CN1)N1CC1 2.46772 1.301070 0.951680 1.6628 81.84 -0.2396 0.0339 0.2736 1267.1371 0.158363 -381.963529 -381.954458 -381.953514 -381.997827 33.744 -1798.235599 -1809.430359 -1820.099267 -1670.142814 33406 gdb_33407 C#CC(C1CO1)C1CO1 2.41517 1.315260 0.938170 2.0804 73.80 -0.2618 0.0404 0.3022 1241.4804 0.133428 -421.735273 -421.726371 -421.725427 -421.769642 32.174 -1679.544781 -1689.068485 -1698.551401 -1564.971678 33407 gdb_33408 C#CC(C1CO1)N1CC1 2.48766 1.301770 0.952310 1.6860 78.10 -0.2443 0.0340 0.2783 1248.9138 0.145530 -401.845387 -401.836388 -401.835444 -401.879714 33.017 -1736.371369 -1746.722757 -1756.798669 -1615.034346 33408 gdb_33409 C1CC1C(C#N)C2CC2 1.97091 1.415650 0.881230 4.0736 83.05 -0.2900 0.0361 0.3261 1339.7071 0.170954 -366.000321 -365.991196 -365.990252 -366.034954 33.769 -1969.927081 -1981.977136 -1993.239040 -1835.667138 33409 gdb_33410 N#CC(C1CC1)C1CN1 1.95331 1.449280 0.889740 3.2353 79.73 -0.2609 0.0253 0.2861 1308.1916 0.159749 -382.038772 -382.029803 -382.028859 -382.073336 32.779 -1845.451258 -1856.710025 -1867.378933 -1717.525391 33410 gdb_33411 N#CC(C1CC1)C1CO1 1.90272 1.511630 0.901080 2.3904 76.16 -0.2834 0.0273 0.3107 1279.5077 0.147044 -401.921654 -401.912808 -401.911863 -401.956089 31.986 -1784.229598 -1794.676995 -1804.752280 -1662.960346 33411 gdb_33412 N#CC(C1CC1)N1CC1 2.02980 1.496600 0.918690 4.3234 80.28 -0.2563 0.0282 0.2845 1278.0074 0.159070 -382.031851 -382.022974 -382.022030 -382.066009 32.748 -1841.108268 -1852.424766 -1863.093674 -1712.927633 33412 gdb_33413 N#CC(C1CN1)C1CN1 2.52681 1.251230 0.927910 2.8793 76.16 -0.2605 0.0158 0.2762 1267.3924 0.148752 -398.078029 -398.069313 -398.068369 -398.112157 31.630 -1721.481208 -1732.009554 -1742.085466 -1599.659120 33413 gdb_33414 N#CC(C1CN1)C1CO1 2.51632 1.266450 0.932320 2.0021 72.37 -0.2605 0.0152 0.2757 1245.1909 0.135940 -417.960753 -417.952112 -417.951168 -417.994930 30.892 -1660.160401 -1669.847257 -1679.330173 -1545.106626 33414 gdb_33415 N#CC(C1CN1)N1CC1 2.53641 1.293940 0.957590 3.2983 76.78 -0.2571 0.0148 0.2719 1242.7106 0.147943 -398.070352 -398.061580 -398.060635 -398.104567 31.797 -1716.663821 -1727.157027 -1737.232311 -1594.896327 33415 gdb_33416 N#CC(C1CO1)C1CO1 2.47617 1.312170 0.945050 2.6864 68.88 -0.2858 0.0202 0.3059 1215.1968 0.123069 -437.841840 -437.833269 -437.832324 -437.876102 30.158 -1597.812362 -1606.654591 -1615.543883 -1489.549489 33416 gdb_33417 N#CC(C1CO1)N1CC1 2.56672 1.292930 0.958770 3.8523 72.98 -0.2637 0.0149 0.2786 1224.2096 0.135120 -417.951960 -417.943257 -417.942313 -417.986228 31.063 -1654.642714 -1664.290665 -1673.773581 -1539.646042 33417 gdb_33418 C#CC(CC1CC1)C#C 2.67910 1.035560 0.789420 0.7007 86.79 -0.2568 0.0353 0.2920 1452.9496 0.156324 -348.666905 -348.657122 -348.656178 -348.702036 36.328 -1909.652332 -1920.401561 -1931.070469 -1782.698476 33418 gdb_33419 C#CC(CC1CC1)C#N 2.55795 1.001660 0.787170 3.7381 82.34 -0.2801 0.0149 0.2949 1459.8500 0.146143 -364.775422 -364.766014 -364.765070 -364.810411 34.166 -1829.143554 -1839.238919 -1849.314831 -1708.477966 33419 gdb_33420 C#CC(CC1CN1)C#N 2.85588 1.048990 0.811310 4.4179 78.56 -0.2531 0.0090 0.2621 1381.1383 0.134940 -380.813356 -380.804130 -380.803186 -380.848088 33.163 -1704.343309 -1713.663701 -1723.146617 -1589.893825 33420 gdb_33421 C#CC(CC1CO1)C#C 2.54575 1.032290 0.797860 1.7274 80.26 -0.2624 0.0308 0.2932 1421.3606 0.132408 -384.590346 -384.580814 -384.579870 -384.625446 34.527 -1725.277637 -1734.406638 -1743.889554 -1611.419267 33421 gdb_33422 C#CC(CC1CO1)C#N 2.86123 1.047490 0.807780 5.3092 75.15 -0.2793 0.0123 0.2916 1370.3815 0.122001 -400.693633 -400.684435 -400.683491 -400.728664 32.446 -1641.486988 -1649.936397 -1658.826317 -1533.962693 33422 gdb_33423 C#CC(CN1CC1)C#C 2.69124 1.092350 0.817960 1.1793 83.87 -0.2390 0.0338 0.2728 1391.2446 0.144630 -364.700831 -364.691255 -364.690311 -364.735685 35.229 -1782.337031 -1792.326974 -1802.402886 -1661.586729 33423 gdb_33424 C#CC(CN1CC1)C#N 2.57621 1.044530 0.812990 4.9342 79.59 -0.2536 0.0157 0.2694 1405.4016 0.134364 -380.806996 -380.797776 -380.796832 -380.841774 33.074 -1700.352352 -1709.676508 -1719.159424 -1585.931734 33424 gdb_33425 C#CC(NC1CC1)C#N 2.68616 1.083190 0.816160 4.3950 78.71 -0.2405 0.0017 0.2422 1376.6079 0.134416 -380.806612 -380.797295 -380.796350 -380.841504 33.813 -1700.111389 -1709.374677 -1718.856965 -1585.762306 33425 gdb_33426 C#CC(C#C)OC1CC1 2.66677 1.136170 0.840480 1.1427 80.63 -0.2545 0.0074 0.2619 1356.4565 0.131762 -384.577311 -384.567806 -384.566862 -384.612430 34.836 -1717.098057 -1726.244001 -1735.726917 -1603.251610 33426 gdb_33427 C#CC(OC1CC1)C#N 2.75587 1.138450 0.850860 3.0890 75.77 -0.2737 -0.0129 0.2608 1324.1950 0.121414 -400.682886 -400.673726 -400.672782 -400.717790 32.803 -1634.743149 -1643.216403 -1652.106323 -1527.139160 33427 gdb_33428 C1CC1CC(C#N)C#N 2.76746 1.043360 0.800750 4.5772 76.91 -0.3043 -0.0081 0.2962 1391.2410 0.135734 -380.878209 -380.869151 -380.868206 -380.912942 32.195 -1745.039151 -1754.464963 -1763.947252 -1630.590294 33428 gdb_33429 C1CC1NC(C#N)C#N 2.76109 1.091010 0.827650 4.2801 73.94 -0.2596 -0.0200 0.2397 1342.0821 0.123925 -396.910314 -396.901310 -396.900366 -396.945038 31.907 -1616.581156 -1625.151674 -1634.041594 -1508.504026 33429 gdb_33430 C1CC1OC(C#N)C#N 2.73679 1.143310 0.851130 4.5735 70.62 -0.2929 -0.0373 0.2556 1299.3856 0.110888 -416.783698 -416.774848 -416.773904 -416.818597 30.898 -1549.399415 -1557.178016 -1565.474940 -1448.169663 33430 gdb_33431 C#CC1(C#C)C2CC1C2 2.16830 1.954100 1.168160 0.7652 85.52 -0.2508 0.0244 0.2752 1058.6579 0.134524 -347.427673 -347.419641 -347.418697 -347.459786 32.198 -1759.874718 -1769.945610 -1779.428526 -1644.398002 33431 gdb_33432 C#CC1(C#C)C2CC1O2 2.17813 1.980070 1.166370 1.6670 77.97 -0.2499 0.0133 0.2632 1026.9068 0.109486 -383.336982 -383.328979 -383.328035 -383.369185 31.301 -1566.632067 -1574.943424 -1583.240348 -1464.326764 33432 gdb_33433 C#CC1(C#C)C2CN1C2 2.21446 1.996290 1.193400 1.7240 82.63 -0.2354 -0.0005 0.2348 1027.8063 0.122628 -363.448640 -363.440711 -363.439767 -363.480676 31.459 -1624.427528 -1633.673873 -1642.563793 -1515.279868 33433 gdb_33434 C#CC1(C#N)C2CC1C2 2.18382 1.966880 1.177590 4.0771 79.94 -0.2762 0.0045 0.2807 1032.7580 0.124262 -363.534925 -363.527242 -363.526298 -363.566907 30.058 -1678.572142 -1687.972855 -1696.862775 -1569.390596 33434 gdb_33435 C#CC1(C#N)C2CC1N2 2.18220 1.983130 1.174440 3.5834 76.55 -0.2626 -0.0055 0.2571 1015.5041 0.112551 -379.568238 -379.560585 -379.559641 -379.600258 29.522 -1550.872178 -1559.402536 -1567.699460 -1448.091852 33435 gdb_33436 C#CC1(C#N)C2CC1O2 2.20403 1.985510 1.176000 5.0298 72.51 -0.2702 -0.0076 0.2626 1001.3235 0.099249 -399.442962 -399.435323 -399.434379 -399.475001 29.151 -1484.531299 -1492.181889 -1499.885817 -1388.500459 33436 gdb_33437 C#CC1(C#N)C2CN1C2 2.23142 2.009030 1.203050 4.2789 77.01 -0.2569 -0.0213 0.2356 1002.3822 0.112338 -379.553670 -379.546095 -379.545151 -379.585555 29.343 -1541.730627 -1550.309930 -1558.606854 -1438.865587 33437 gdb_33438 N#CC1(C#N)C2CC1C2 2.17783 1.996920 1.186820 5.1056 74.46 -0.3202 -0.0173 0.3029 1007.2856 0.113981 -379.638669 -379.631337 -379.630393 -379.670471 28.004 -1595.068265 -1603.800052 -1612.096976 -1492.151141 33438 gdb_33439 N#CC1(C#N)C2CC1N2 2.16899 2.018060 1.182980 3.4788 71.20 -0.2841 -0.0282 0.2559 990.4517 0.102116 -395.670891 -395.663569 -395.662625 -395.702752 27.545 -1466.683688 -1474.532571 -1482.236499 -1370.180962 33439 gdb_33440 N#CC1(C#N)C2CC1O2 2.19506 2.016400 1.184430 4.3629 67.31 -0.2930 -0.0310 0.2620 976.4552 0.088806 -415.544718 -415.537409 -415.536465 -415.576592 27.185 -1399.779934 -1406.748421 -1413.859353 -1310.022929 33440 gdb_33441 N#CC1(C#N)C2CN1C2 2.22438 2.041040 1.212530 5.2220 71.45 -0.2797 -0.0442 0.2356 977.4134 0.101916 -395.655003 -395.647756 -395.646811 -395.686729 27.378 -1456.713825 -1464.609771 -1472.313072 -1360.126385 33441 gdb_33442 C#CC1(C#C)C2CCC12 2.48708 1.573280 1.131520 1.1882 85.63 -0.2358 0.0279 0.2637 1104.3776 0.133896 -347.452525 -347.444062 -347.443117 -347.485138 33.146 -1775.469572 -1785.270008 -1794.752296 -1660.306610 33442 gdb_33443 C#CC1(C#C)C2CCN12 2.54947 1.606210 1.152010 1.8408 82.42 -0.2346 0.0091 0.2437 1073.9955 0.122062 -363.486593 -363.478284 -363.477340 -363.519066 32.285 -1648.243377 -1657.251269 -1666.141189 -1539.369938 33443 gdb_33444 C#CC1(C#C)C2COC12 2.51643 1.607280 1.136690 1.6175 78.71 -0.2306 0.0221 0.2528 1063.1790 0.109717 -383.364818 -383.356589 -383.355644 -383.397360 31.567 -1584.099407 -1592.268947 -1600.565243 -1482.006831 33444 gdb_33445 C#CC1(C#N)C2CCC12 2.47402 1.591420 1.138040 4.4537 79.94 -0.2637 0.0072 0.2709 1077.7564 0.123768 -363.559226 -363.551155 -363.550211 -363.591668 30.890 -1693.821239 -1702.978477 -1711.868397 -1584.928347 33445 gdb_33446 C#CC1(C#N)C2CCN12 2.53547 1.624000 1.158090 5.2682 76.69 -0.2581 -0.0122 0.2459 1048.2437 0.111872 -379.591591 -379.583661 -379.582717 -379.623894 30.087 -1565.526396 -1573.882933 -1582.179857 -1462.923654 33446 gdb_33447 C#CC1(C#N)C2CNC12 2.48579 1.610590 1.139970 4.6155 76.68 -0.2406 0.0088 0.2494 1057.3175 0.112094 -379.589159 -379.581152 -379.580208 -379.621594 30.394 -1564.000294 -1572.308513 -1580.605437 -1461.480384 33447 gdb_33448 C#CC1(C#N)C2COC12 2.50761 1.624180 1.143310 3.6797 73.16 -0.2559 0.0008 0.2567 1036.8299 0.099526 -399.470287 -399.462441 -399.461497 -399.502658 29.357 -1501.677983 -1509.198678 -1516.902606 -1405.855476 33448 gdb_33449 N#CC1(C#N)C2CCC12 2.54594 1.584220 1.149340 5.2069 74.59 -0.3008 -0.0143 0.2865 1051.7548 0.113426 -379.663067 -379.655336 -379.654392 -379.695365 28.837 -1610.378229 -1618.859641 -1627.156565 -1507.772350 33449 gdb_33450 N#CC1(C#N)C2CCN12 2.61180 1.615890 1.169570 5.1041 71.40 -0.2850 -0.0350 0.2500 1022.7233 0.101435 -395.693072 -395.685466 -395.684521 -395.725236 28.105 -1480.602465 -1488.273135 -1495.976436 -1384.289874 33450 gdb_33451 N#CC1(C#N)C2CNC12 2.55238 1.605250 1.150880 6.1392 71.42 -0.2595 -0.0130 0.2465 1031.6513 0.101694 -395.693107 -395.685433 -395.684489 -395.725389 28.395 -1480.624428 -1488.252428 -1495.956356 -1384.385883 33451 gdb_33452 N#CC1(C#N)C2COC12 2.57533 1.617790 1.154090 4.8580 67.90 -0.2836 -0.0215 0.2621 1011.5955 0.089155 -415.572958 -415.565450 -415.564506 -415.605173 27.327 -1417.500788 -1424.344401 -1431.455333 -1327.957764 33452 gdb_33453 C#CC1(CC1)C2CCC2 2.43703 1.301560 1.062020 0.6575 88.86 -0.2391 0.0542 0.2932 1249.8412 0.181911 -349.900249 -349.891226 -349.890282 -349.934014 35.051 -2055.735172 -2068.738413 -2080.593313 -1914.553177 33453 gdb_33454 C#CC1(CC1)C1CCO1 2.78068 1.343160 1.046860 1.2175 81.63 -0.2425 0.0441 0.2866 1186.1764 0.158164 -385.824173 -385.815328 -385.814384 -385.858090 33.288 -1871.663564 -1883.000769 -1893.669677 -1743.691889 33454 gdb_33455 C#CC1(CC1)C2COC2 2.47827 1.335780 1.078440 2.2677 81.12 -0.2406 0.0463 0.2869 1190.3519 0.158200 -385.816971 -385.808134 -385.807190 -385.850892 33.187 -1867.144244 -1878.486470 -1889.155378 -1739.175079 33455 gdb_33456 C#CC1(CN1)C1CCC1 2.76435 1.275360 0.995960 1.0167 85.61 -0.2375 0.0385 0.2760 1246.7319 0.170866 -365.940976 -365.932146 -365.931202 -365.974575 34.010 -1932.687559 -1944.922730 -1956.184634 -1797.778772 33456 gdb_33457 C#CC1(CN1)C1CCO1 2.47848 1.429230 1.134030 1.3431 77.92 -0.2426 0.0310 0.2736 1139.7088 0.146804 -401.862566 -401.853794 -401.852850 -401.896773 32.350 -1747.151346 -1757.645179 -1767.721091 -1625.739022 33457 gdb_33458 C#CC1(CN1)C1COC1 2.81811 1.298120 1.013710 2.9689 77.82 -0.2396 0.0296 0.2692 1187.4146 0.147057 -401.857328 -401.848640 -401.847696 -401.891269 32.176 -1743.864454 -1754.410998 -1764.486910 -1622.285213 33458 gdb_33459 C#CC1(CO1)C1CCC1 2.77992 1.297390 1.004800 1.6244 81.61 -0.2592 0.0271 0.2863 1222.3626 0.157907 -385.821219 -385.812482 -385.811537 -385.854805 33.276 -1869.809903 -1881.214879 -1891.883159 -1741.630522 33459 gdb_33460 C#CC1(CO1)C1CCO1 2.75496 1.392980 1.047070 3.1540 74.10 -0.2511 0.0206 0.2718 1146.9909 0.133985 -421.741344 -421.732741 -421.731797 -421.775200 31.566 -1683.354388 -1693.065718 -1702.548634 -1568.459373 33460 gdb_33461 C#CC1(CO1)C1COC1 2.84059 1.320600 1.024540 2.8565 73.90 -0.2475 0.0177 0.2652 1162.7537 0.134119 -421.737029 -421.728447 -421.727503 -421.770897 31.423 -1680.646687 -1690.371194 -1699.854110 -1565.759202 33461 gdb_33462 C1CC(C1)C2(CC2)C#N 2.48945 1.297330 1.069110 4.0031 83.48 -0.2782 0.0357 0.3139 1225.1691 0.171832 -366.008959 -366.000305 -365.999361 -366.042610 32.819 -1975.347504 -1987.693116 -1998.955020 -1840.471347 33462 gdb_33463 N#CC1(CC1)C1CCO1 2.81867 1.339560 1.049810 3.3850 76.18 -0.2668 0.0245 0.2913 1161.5651 0.148028 -401.931986 -401.923522 -401.922578 -401.965724 31.090 -1790.713021 -1801.400126 -1811.476038 -1669.006395 33463 gdb_33464 C1CC1(C#N)C2COC2 2.53914 1.320310 1.079180 4.7337 75.87 -0.2530 0.0266 0.2796 1171.1790 0.147967 -401.924200 -401.915709 -401.914765 -401.958006 31.043 -1785.827236 -1796.497399 -1806.573311 -1664.163281 33464 gdb_33465 C1CN(C1)C2(CC2)C#N 2.78737 1.306610 1.037020 4.7168 80.60 -0.2253 0.0300 0.2553 1199.1619 0.159740 -382.039382 -382.030861 -382.029916 -382.072829 32.064 -1845.834039 -1857.373929 -1868.042210 -1717.207244 33465 gdb_33466 N#CC1(CN1)C1CCC1 2.80361 1.269360 0.998070 2.9156 80.28 -0.2677 0.0177 0.2853 1223.3203 0.160613 -382.047661 -382.039176 -382.038232 -382.081188 31.878 -1851.029186 -1862.591667 -1873.260575 -1722.452592 33466 gdb_33467 N#CC1(CN1)C1CCN1 2.49718 1.458370 1.161760 1.8510 76.11 -0.2316 0.0084 0.2400 1114.3556 0.149224 -398.086040 -398.077600 -398.076656 -398.119585 31.213 -1726.508182 -1737.209721 -1747.285633 -1604.320257 33467 gdb_33468 N#CC1(CN1)C1CCO1 2.53794 1.423930 1.142860 2.5379 72.81 -0.2619 0.0101 0.2720 1115.5188 0.136495 -417.968674 -417.960241 -417.959297 -418.002746 30.265 -1665.130900 -1674.948278 -1684.431194 -1550.011236 33468 gdb_33469 N#CC1(CN1)C1COC1 2.86669 1.288840 1.015650 2.7142 72.60 -0.2536 0.0081 0.2617 1164.6637 0.136772 -417.962671 -417.954340 -417.953395 -417.996448 30.069 -1661.363963 -1671.245347 -1680.727636 -1546.059184 33469 gdb_33470 N#CC1(CO1)C1CCC1 2.81775 1.291930 1.007130 3.9231 76.38 -0.2958 0.0054 0.3013 1199.0723 0.147587 -401.926524 -401.918110 -401.917166 -401.960039 31.224 -1787.285567 -1798.004048 -1808.079960 -1665.439006 33470 gdb_33471 N#CC1(CO1)C1CCO1 2.54019 1.446740 1.151850 3.2265 68.87 -0.2690 -0.0034 0.2656 1092.3862 0.123541 -437.845936 -437.837588 -437.836644 -437.879992 29.581 -1600.382638 -1609.364802 -1618.254722 -1491.990499 33471 gdb_33472 N#CC1(CO1)C1COC1 2.88400 1.313040 1.026620 3.4309 68.78 -0.2613 -0.0048 0.2565 1140.0980 0.123786 -437.840868 -437.832622 -437.831678 -437.874595 29.390 -1597.202423 -1606.248592 -1615.138513 -1488.603833 33472 gdb_33473 C#CC1(CC2CC12)C#C 2.19692 1.710920 1.171840 0.9254 84.13 -0.2538 0.0300 0.2838 1087.5467 0.133777 -347.448575 -347.440104 -347.439159 -347.481265 33.217 -1772.990911 -1782.786327 -1792.268615 -1657.876268 33473 gdb_33474 C#CC1(CC2CC12)C#N 2.20129 1.724710 1.178690 4.0487 78.69 -0.2793 0.0100 0.2894 1062.2618 0.123534 -363.555599 -363.547486 -363.546542 -363.588148 31.064 -1691.545263 -1700.676147 -1709.566067 -1582.719515 33474 gdb_33475 C#CC1(CC2CN12)C#C 2.24194 1.764690 1.208940 1.7785 81.20 -0.2414 0.0069 0.2483 1049.8113 0.121929 -363.483723 -363.475405 -363.474461 -363.516228 32.374 -1646.442426 -1655.444671 -1664.334591 -1537.589068 33475 gdb_33476 C#CC1(CC2CN12)C#N 2.24079 1.782820 1.216470 4.9161 75.64 -0.2617 -0.0138 0.2479 1024.8211 0.111642 -379.589052 -379.581084 -379.580140 -379.621415 30.263 -1563.933151 -1572.265843 -1580.562767 -1461.368060 33476 gdb_33477 C#CC1(CC2NC12)C#C 2.20717 1.725830 1.176320 1.9817 80.86 -0.2389 0.0298 0.2688 1067.2455 0.122162 -363.485167 -363.476790 -363.475846 -363.517828 32.546 -1647.348549 -1656.313771 -1665.203691 -1538.593082 33477 gdb_33478 C#CC1(CC2NC12)C#N 2.21600 1.738360 1.184160 3.6689 75.54 -0.2557 0.0098 0.2655 1041.6111 0.111885 -379.591916 -379.583899 -379.582955 -379.624423 30.409 -1565.730336 -1574.032280 -1582.329204 -1463.255607 33478 gdb_33479 C#CC1(CC2OC12)C#C 2.21189 1.742390 1.183370 1.6772 76.96 -0.2523 0.0229 0.2752 1046.5783 0.109381 -383.369066 -383.360782 -383.359838 -383.401727 31.763 -1586.765066 -1594.900092 -1603.197016 -1484.747162 33479 gdb_33480 C#CC1(CC2OC12)C#N 2.22174 1.753930 1.190630 2.5940 71.73 -0.2743 0.0024 0.2767 1021.3773 0.099044 -399.474768 -399.466831 -399.465887 -399.507285 29.666 -1504.489851 -1511.953443 -1519.657371 -1408.758960 33480 gdb_33481 C#CC1(CN2CC12)C#C 2.22983 1.725720 1.166720 1.0730 80.35 -0.2423 0.0209 0.2631 1068.1801 0.122166 -363.483863 -363.475537 -363.474593 -363.516492 32.230 -1646.530278 -1655.527502 -1664.417422 -1537.754730 33481 gdb_33482 C#CC1(CN2CC12)C#N 2.24207 1.734650 1.173510 4.1101 75.04 -0.2611 0.0001 0.2612 1043.1773 0.111899 -379.589386 -379.581428 -379.580484 -379.621832 30.100 -1564.142739 -1572.481706 -1580.778630 -1461.629731 33482 gdb_33483 C#CC1(NC2CC12)C#N 2.22138 1.771060 1.190140 3.1695 75.62 -0.2443 -0.0093 0.2350 1037.5894 0.111736 -379.585715 -379.577707 -379.576763 -379.618177 30.555 -1561.839153 -1570.146745 -1578.443669 -1459.336185 33483 gdb_33484 C#CC1(OC2CC12)C#C 2.26553 1.778260 1.198740 1.8046 77.38 -0.2468 -0.0050 0.2419 1038.9639 0.109234 -383.360755 -383.352531 -383.351587 -383.393277 31.770 -1581.549838 -1589.722515 -1598.019439 -1479.444711 33484 gdb_33485 C#CC1(OC2CC12)C#N 2.26769 1.793530 1.204750 4.2528 71.95 -0.2692 -0.0257 0.2435 1014.9013 0.098872 -399.464914 -399.457032 -399.456088 -399.497295 29.696 -1498.306377 -1505.804482 -1513.508410 -1402.490145 33485 gdb_33486 N#CC1(CC2CC12)C#N 2.23542 1.724510 1.188500 4.9708 73.45 -0.3054 -0.0118 0.2937 1036.9314 0.113218 -379.659500 -379.651741 -379.650796 -379.691863 29.017 -1608.139905 -1616.603746 -1624.900043 -1505.574814 33486 gdb_33487 N#CC1(CC2CN12)C#N 2.27862 1.780950 1.227020 5.2198 70.37 -0.2841 -0.0366 0.2475 1000.0096 0.101211 -395.690728 -395.683092 -395.682147 -395.722922 28.298 -1479.131584 -1486.783429 -1494.486730 -1382.837818 33487 gdb_33488 N#CC1(CC2NC12)C#N 2.25283 1.739660 1.195050 5.6108 70.32 -0.2744 -0.0123 0.2621 1015.6222 0.101572 -395.695726 -395.688073 -395.687129 -395.728030 28.348 -1482.267874 -1489.909051 -1497.612979 -1386.043134 33488 gdb_33489 N#CC1(CC2OC12)C#N 2.26014 1.752090 1.201140 4.5443 66.56 -0.3034 -0.0204 0.2830 996.2517 0.088743 -415.577302 -415.569730 -415.568786 -415.609608 27.604 -1420.226687 -1427.030140 -1434.141072 -1330.740766 33489 gdb_33490 N#CC1(CN2CC12)C#N 2.27347 1.736400 1.183090 3.5431 69.99 -0.2820 -0.0228 0.2592 1018.0264 0.101488 -395.691925 -395.684302 -395.683357 -395.724217 28.100 -1479.882713 -1487.542715 -1495.246015 -1383.650442 33490 gdb_33491 N#CC1(NC2CC12)C#N 2.24833 1.773200 1.199110 4.8789 70.29 -0.2644 -0.0313 0.2331 1012.9830 0.101272 -395.688265 -395.680584 -395.679640 -395.720569 28.603 -1477.586030 -1485.209637 -1492.913564 -1381.361290 33491 gdb_33492 N#CC1(OC2CC12)C#N 2.30236 1.793570 1.214600 5.0826 66.68 -0.2934 -0.0487 0.2446 990.1819 0.088398 -415.565346 -415.557792 -415.556848 -415.597561 27.747 -1412.724189 -1419.538937 -1426.649869 -1323.181165 33492 gdb_33493 C#CC1(CC1)OC2CC2 2.64197 1.213600 0.983150 0.9514 82.38 -0.2376 0.0360 0.2736 1275.2317 0.156464 -385.811131 -385.802003 -385.801059 -385.845511 34.755 -1863.479592 -1874.639212 -1885.308120 -1735.798453 33493 gdb_33494 C#CC1(CC1)CC2CC2 2.56975 1.107600 0.914810 0.5898 88.77 -0.2399 0.0558 0.2957 1376.7352 0.181114 -349.896213 -349.886804 -349.885859 -349.930764 36.066 -2053.202545 -2065.963568 -2077.817841 -1912.513773 33494 gdb_33495 C#CC1(CC2CC2)CN1 2.60423 1.184780 0.911890 1.0542 85.29 -0.2372 0.0380 0.2752 1333.5547 0.169987 -365.937399 -365.928162 -365.927217 -365.971781 35.065 -1930.442960 -1942.422734 -1953.684011 -1796.025512 33495 gdb_33496 C#CC1(CC2CC2)CO1 2.60631 1.201520 0.918190 1.5730 81.32 -0.2578 0.0264 0.2842 1309.7646 0.157030 -385.817053 -385.807910 -385.806965 -385.851449 34.318 -1867.195700 -1878.345908 -1889.014188 -1739.524601 33496 gdb_33497 C#CC1(CC2CO2)CC1 2.64702 1.184630 0.913690 2.2885 81.92 -0.2401 0.0544 0.2945 1312.7632 0.157104 -385.817259 -385.808091 -385.807147 -385.851697 34.305 -1867.324967 -1878.459487 -1889.128395 -1739.680224 33497 gdb_33498 C#CC1(CC2CO2)CN1 2.65047 1.177990 0.906660 2.7825 77.70 -0.2443 0.0290 0.2733 1291.3608 0.146003 -401.859801 -401.850786 -401.849842 -401.894213 33.316 -1745.416284 -1755.757632 -1765.833544 -1624.132599 33498 gdb_33499 C#CC1(CC2CO2)CO1 2.65382 1.194880 0.912990 2.1564 73.75 -0.2633 0.0169 0.2802 1267.5448 0.133035 -421.739104 -421.730184 -421.729240 -421.773520 32.574 -1681.948768 -1691.461177 -1700.944093 -1567.405158 33499 gdb_33500 C#CC1(CC1)CN2CC2 2.35835 1.400800 1.081350 1.1574 85.28 -0.2199 0.0461 0.2661 1199.7468 0.169582 -365.924610 -365.915416 -365.914472 -365.958937 35.026 -1922.417747 -1934.424504 -1945.686408 -1787.965786 33500 gdb_33501 C#CC1(CN2CC2)CN1 2.66215 1.243930 0.940370 1.8772 82.51 -0.2312 0.0367 0.2680 1280.3240 0.158140 -381.968617 -381.959567 -381.958623 -382.002766 33.988 -1801.428364 -1812.636303 -1823.305211 -1673.242081 33501 gdb_33502 C#CC1(CN2CC2)CO1 2.66296 1.260090 0.945390 2.7166 78.52 -0.2361 0.0249 0.2610 1258.1648 0.145153 -401.847805 -401.838840 -401.837895 -401.881995 33.252 -1737.888686 -1748.261409 -1758.336694 -1616.465694 33502 gdb_33503 C1CC1NC2(CC2)C#N 2.71510 1.137860 0.946080 4.6281 80.38 -0.2268 0.0299 0.2567 1304.8967 0.158778 -382.037422 -382.028364 -382.027420 -382.072130 33.901 -1844.604121 -1855.807039 -1866.475947 -1716.768615 33503 gdb_33504 C1CC1OC2(CC2)C#N 2.68624 1.212320 0.988130 3.5937 77.03 -0.2622 0.0167 0.2789 1249.5524 0.146214 -401.917789 -401.909006 -401.908061 -401.952067 32.638 -1781.804275 -1792.291206 -1802.366490 -1660.436505 33504 gdb_33505 C1CC1CC2(CC2)C#N 2.61011 1.108190 0.921630 3.9918 83.34 -0.2820 0.0372 0.3192 1349.0180 0.171043 -366.004934 -365.995906 -365.994962 -366.039364 33.822 -1972.821780 -1984.932704 -1996.194608 -1838.434453 33505 gdb_33506 N#CC1(CC2CC2)CN1 2.66989 1.188410 0.921760 2.6847 80.24 -0.2672 0.0173 0.2845 1303.4986 0.159741 -382.044478 -382.035604 -382.034660 -382.078696 32.918 -1849.031825 -1860.350204 -1871.019112 -1720.888839 33506 gdb_33507 N#CC1(CC2CC2)CO1 2.67034 1.206340 0.928990 3.6553 76.38 -0.2875 0.0050 0.2924 1279.1747 0.146749 -401.922737 -401.913946 -401.913002 -401.956956 32.240 -1784.909190 -1795.391100 -1805.467012 -1663.504396 33507 gdb_33508 N#CC1(CC2CN2)CC1 2.65418 1.202310 0.936120 4.8247 80.14 -0.2473 0.0326 0.2799 1289.0822 0.159860 -382.044324 -382.035485 -382.034541 -382.078449 32.814 -1848.935188 -1860.275531 -1870.944439 -1720.733844 33508 gdb_33509 N#CC1(CC2CN2)CN1 2.69602 1.172380 0.975460 3.9527 76.79 -0.2472 0.0115 0.2587 1255.7501 0.148601 -398.084114 -398.075420 -398.074475 -398.118230 31.876 -1725.299600 -1735.841751 -1745.917036 -1603.469983 33509 gdb_33510 N#CC1(CC2CN2)CO1 2.70889 1.186030 0.979440 4.9570 72.98 -0.2523 -0.0011 0.2512 1236.0645 0.135512 -417.961381 -417.952745 -417.951800 -417.995573 31.241 -1660.554476 -1670.244470 -1679.726759 -1545.510114 33510 gdb_33511 N#CC1(CC2CO2)CC1 2.70468 1.189840 0.926470 5.6457 76.72 -0.2717 0.0354 0.3072 1281.6355 0.146956 -401.925060 -401.916257 -401.915313 -401.959466 32.092 -1786.366893 -1796.841274 -1806.917186 -1665.079444 33511 gdb_33512 N#CC1(CC2CO2)CN1 2.71797 1.179290 0.914900 2.4660 72.73 -0.2686 0.0077 0.2763 1263.1872 0.135676 -417.965819 -417.957148 -417.956204 -418.000123 31.214 -1663.339361 -1673.007392 -1682.490308 -1548.365280 33512 gdb_33513 N#CC1(CC2CO2)CO1 2.72008 1.197160 0.922040 2.7387 68.88 -0.2779 -0.0052 0.2727 1238.9485 0.122664 -437.843668 -437.835078 -437.834134 -437.877974 30.544 -1598.959448 -1607.789755 -1616.679675 -1490.724186 33513 gdb_33514 C1CC1(CN2CC2)C#N 2.66799 1.158490 0.955870 5.1275 80.78 -0.2461 0.0401 0.2862 1293.7201 0.159275 -382.036930 -382.028106 -382.027162 -382.071052 32.724 -1844.295387 -1855.645142 -1866.314050 -1716.092160 33514 gdb_33515 N#CC1(CN2CC2)CN1 2.73037 1.245810 0.949610 2.8531 77.43 -0.2437 0.0158 0.2595 1252.0029 0.147856 -398.075472 -398.066767 -398.065823 -398.109517 31.869 -1719.876667 -1730.411916 -1740.487828 -1598.002497 33515 gdb_33516 N#CC1(CN2CC2)CO1 2.73075 1.263100 0.955440 4.0889 73.53 -0.2492 0.0032 0.2524 1229.3625 0.134820 -417.953209 -417.944572 -417.943628 -417.987306 31.209 -1655.426473 -1665.115839 -1674.598755 -1540.322497 33516 gdb_33517 C#CC1(CC=CC1)C#C 2.19695 1.573130 1.198730 0.7751 84.59 -0.2480 0.0161 0.2641 1101.1850 0.134026 -347.490589 -347.481914 -347.480970 -347.523748 33.437 -1799.355075 -1809.022478 -1818.505394 -1684.534733 33517 gdb_33518 C#CC1(CC=CC1)C#N 2.24504 1.566730 1.209910 3.9671 79.37 -0.2631 0.0005 0.2635 1075.5718 0.123842 -363.598077 -363.589764 -363.588819 -363.631102 31.271 -1718.200591 -1727.205972 -1736.095265 -1609.673537 33518 gdb_33519 C#CC1(CN=CN1)C#C 2.23617 1.638750 1.210170 2.2580 77.76 -0.2355 0.0063 0.2418 1052.5134 0.111373 -379.598604 -379.590177 -379.589233 -379.631561 31.828 -1569.927117 -1577.971782 -1586.268706 -1467.734766 33519 gdb_33520 C#CC1(CN=CN1)C#N 2.23671 1.649160 1.217140 3.8445 72.60 -0.2547 -0.0124 0.2423 1028.5736 0.101033 -395.703774 -395.695696 -395.694752 -395.736573 29.760 -1487.318067 -1494.692553 -1502.396481 -1391.403944 33520 gdb_33521 C#CC1(CN=CO1)C#C 2.18791 1.704270 1.228270 1.3454 74.08 -0.2630 -0.0079 0.2551 1030.2793 0.098815 -399.478033 -399.469769 -399.468825 -399.511176 30.597 -1506.538667 -1513.797064 -1521.500992 -1411.200598 33521 gdb_33522 C#CC1(CN=CO1)C#N 2.22031 1.701280 1.236720 3.1704 68.92 -0.2843 -0.0291 0.2552 1006.0537 0.088412 -415.580999 -415.573079 -415.572135 -415.613972 28.560 -1422.546588 -1429.131667 -1436.242599 -1333.479215 33522 gdb_33523 C1C=CCC1(C#N)C#N 2.22977 1.586080 1.218520 4.7829 74.21 -0.2792 -0.0157 0.2635 1050.4262 0.113472 -379.702099 -379.694128 -379.693184 -379.734943 29.256 -1634.871161 -1643.201970 -1651.498894 -1532.607901 33523 gdb_33524 N#CC1(CN=CN1)C#N 2.26272 1.650080 1.225690 3.1615 67.65 -0.2738 -0.0342 0.2396 1005.0235 0.090437 -411.805038 -411.797249 -411.796305 -411.837718 27.923 -1402.257967 -1408.924622 -1416.035554 -1312.646544 33524 gdb_33525 C1C(OC=N1)(C#N)C#N 2.23099 1.711150 1.245430 2.9176 63.86 -0.3065 -0.0525 0.2539 982.0997 0.077859 -431.680217 -431.672626 -431.671682 -431.712946 26.665 -1336.202604 -1342.104954 -1348.622890 -1253.359494 33525 gdb_33526 C#CC1(CCC1)C2CC2 2.19110 1.499330 1.131270 0.6218 88.31 -0.2509 0.0504 0.3013 1194.6050 0.181790 -349.897234 -349.888186 -349.887242 -349.930860 35.211 -2053.843232 -2066.830786 -2078.685686 -1912.574013 33526 gdb_33527 C#CC1(CCC1)C1CO1 2.18601 1.559480 1.118080 1.0601 80.93 -0.2579 0.0445 0.3024 1151.3624 0.158011 -385.820432 -385.811644 -385.810700 -385.853982 33.373 -1869.316053 -1880.689026 -1891.357934 -1741.114082 33527 gdb_33528 C#CC1(CCC1)N2CC2 2.42165 1.483850 1.175660 0.6484 85.41 -0.2359 0.0397 0.2756 1148.6461 0.169941 -365.932931 -365.924079 -365.923135 -365.966377 34.230 -1927.639250 -1939.860615 -1951.122519 -1792.634453 33528 gdb_33529 C#CC1(CCO1)C1CC1 2.16435 1.654660 1.154000 1.6259 81.12 -0.2555 0.0270 0.2824 1131.6300 0.157723 -385.820425 -385.811523 -385.810579 -385.854408 33.534 -1869.311660 -1880.613098 -1891.282006 -1741.381401 33529 gdb_33530 C#CC1(CCO1)C1CN1 2.17940 1.682760 1.166770 2.7658 77.37 -0.2433 0.0172 0.2605 1101.7571 0.146904 -401.860162 -401.851501 -401.850556 -401.893799 32.361 -1745.642814 -1756.206301 -1766.281585 -1623.872810 33530 gdb_33531 C#CC1(CCO1)C1CO1 2.14543 1.687190 1.147190 2.2652 73.84 -0.2546 0.0188 0.2734 1096.2406 0.133894 -421.740693 -421.732067 -421.731123 -421.774504 31.723 -1682.945880 -1692.642777 -1702.125693 -1568.022627 33531 gdb_33532 C#CC1(COC1)C2CC2 2.27008 1.475580 1.119670 1.4643 80.65 -0.2517 0.0393 0.2910 1160.0222 0.158154 -385.815074 -385.806243 -385.805298 -385.848876 33.258 -1865.953860 -1877.299850 -1887.968131 -1737.910021 33532 gdb_33533 C#CC1(COC1)C1CN1 2.10408 1.665630 1.130870 1.8920 77.15 -0.2491 0.0335 0.2825 1115.6767 0.147125 -401.852960 -401.844406 -401.843462 -401.886298 32.231 -1741.123494 -1751.754124 -1761.830036 -1619.165865 33533 gdb_33534 C#CC1(COC1)C1CO1 2.08663 1.666540 1.122710 2.6537 73.60 -0.2533 0.0340 0.2873 1107.4537 0.134092 -421.735932 -421.727293 -421.726348 -421.769810 31.561 -1679.958310 -1689.647049 -1699.129337 -1565.077099 33534 gdb_33535 C#CC1(COC1)N2CC2 2.34567 1.530480 1.168620 2.4820 77.94 -0.2455 0.0304 0.2759 1110.5499 0.146114 -401.849105 -401.840387 -401.839443 -401.883006 32.364 -1738.704447 -1749.232166 -1759.308078 -1617.100106 33535 gdb_33536 C1CC(C1)(C#N)C2CC2 2.24393 1.490090 1.140230 3.9749 82.85 -0.2827 0.0320 0.3147 1169.9312 0.171631 -366.006171 -365.997452 -365.996508 -366.039755 33.060 -1973.598009 -1985.902833 -1997.164737 -1838.679809 33536 gdb_33537 N#CC1(CCC1)C1CN1 2.00605 1.699500 1.127710 3.4394 79.10 -0.2600 0.0255 0.2854 1134.2955 0.160399 -382.043261 -382.034725 -382.033781 -382.076701 32.119 -1848.268146 -1859.798624 -1870.467532 -1719.636959 33537 gdb_33538 N#CC1(CCC1)C1CO1 2.20855 1.562550 1.125840 2.5008 75.60 -0.2854 0.0250 0.3104 1125.7064 0.147775 -401.928300 -401.919853 -401.918909 -401.961756 31.259 -1788.400022 -1799.097796 -1809.173708 -1666.516439 33538 gdb_33539 C1CC(C1)(C#N)N2CC2 2.48529 1.478280 1.187430 2.7433 80.13 -0.2543 0.0222 0.2765 1123.5873 0.159642 -382.041171 -382.032620 -382.031676 -382.074559 32.199 -1846.956652 -1858.477718 -1869.146626 -1718.292834 33539 gdb_33540 N#CC1(CCN1)C1CC1 2.22497 1.569800 1.135850 3.0758 79.59 -0.2538 0.0212 0.2750 1139.9749 0.160375 -382.047873 -382.039301 -382.038357 -382.081392 32.281 -1851.162218 -1862.670105 -1873.339013 -1722.580603 33540 gdb_33541 N#CC1(CCN1)C1CN1 2.54234 1.438950 1.157400 2.6503 76.29 -0.2542 0.0096 0.2638 1119.3861 0.149174 -398.086260 -398.077842 -398.076898 -398.119604 31.337 -1726.646234 -1737.361578 -1747.437490 -1604.332180 33541 gdb_33542 N#CC1(CCN1)C1CO1 2.53499 1.455340 1.156590 3.3921 72.50 -0.2583 0.0130 0.2713 1103.1570 0.136355 -417.966488 -417.958135 -417.957191 -417.999906 30.583 -1663.759165 -1673.626744 -1683.109660 -1548.229110 33542 gdb_33543 N#CC1(CCO1)C1CC1 2.18989 1.650110 1.159000 4.2094 75.81 -0.2794 0.0075 0.2869 1108.3582 0.147609 -401.927079 -401.918580 -401.917636 -401.960671 31.410 -1787.633834 -1798.298977 -1808.374889 -1665.835592 33543 gdb_33544 N#CC1(CCO1)C1CN1 2.21231 1.672590 1.171560 5.0216 72.06 -0.2591 -0.0034 0.2556 1078.8801 0.136464 -417.965469 -417.957120 -417.956176 -417.999032 30.384 -1663.119733 -1672.989822 -1682.472738 -1547.680667 33544 gdb_33545 N#CC1(CCO1)C1CO1 2.16937 1.685570 1.153170 2.9915 68.57 -0.2779 -0.0015 0.2764 1072.2156 0.123545 -437.845944 -437.837657 -437.836713 -437.879542 29.719 -1600.387658 -1609.408100 -1618.298020 -1491.708120 33545 gdb_33546 N#CC1(CNC1)C1CO1 2.17397 1.606640 1.130070 3.4312 72.10 -0.2439 0.0221 0.2661 1101.1427 0.136647 -417.963744 -417.955425 -417.954481 -417.997156 30.344 -1662.037280 -1671.926194 -1681.409110 -1546.503461 33546 gdb_33547 C1CN1C2(CNC2)C#N 2.49548 1.489510 1.187280 3.6842 76.56 -0.2385 0.0198 0.2582 1100.8750 0.148479 -398.076529 -398.068091 -398.067147 -398.109925 31.292 -1720.539944 -1731.242738 -1741.318650 -1598.258520 33547 gdb_33548 C1CC1C2(COC2)C#N 2.32776 1.467260 1.128820 2.9121 75.48 -0.2690 0.0193 0.2883 1135.2940 0.147865 -401.922013 -401.913503 -401.912559 -401.955741 31.190 -1784.454873 -1795.113114 -1805.189026 -1662.741973 33548 gdb_33549 N#CC1(COC1)C1CN1 2.10650 1.676240 1.136950 1.9848 71.99 -0.2661 0.0122 0.2783 1090.6810 0.136721 -417.959092 -417.950859 -417.949915 -417.992317 30.211 -1659.118108 -1669.060988 -1678.543904 -1543.466945 33549 gdb_33550 N#CC1(COC1)C1CO1 2.10504 1.670190 1.129870 2.2153 68.45 -0.2716 0.0130 0.2846 1082.0591 0.123827 -437.841710 -437.833424 -437.832480 -437.875440 29.473 -1597.730785 -1606.751855 -1615.641775 -1489.134078 33550 gdb_33551 C1CN1C2(COC2)C#N 2.40892 1.520890 1.178670 2.3436 72.83 -0.2648 0.0117 0.2764 1086.0444 0.135732 -417.955313 -417.946889 -417.945945 -417.989146 30.385 -1656.746752 -1666.569778 -1676.052694 -1541.477114 33551 gdb_33552 C#CC1(CCC=C1)C#C 2.17242 1.572070 1.185590 0.9757 85.61 -0.2496 0.0080 0.2576 1112.6200 0.134169 -347.490137 -347.481413 -347.480469 -347.523354 33.480 -1799.071441 -1808.708096 -1818.191012 -1684.287494 33552 gdb_33553 C#CC1(CCC=C1)C#N 2.21216 1.566210 1.194940 4.0493 80.28 -0.2698 -0.0101 0.2597 1087.7888 0.123965 -363.597649 -363.589297 -363.588353 -363.630690 31.316 -1717.932017 -1726.912926 -1735.802846 -1609.415003 33553 gdb_33554 C#CC1(CNC=N1)C#C 2.20561 1.663730 1.225950 3.2574 77.90 -0.2347 0.0132 0.2479 1049.7832 0.111441 -379.595865 -379.587413 -379.586469 -379.628854 31.892 -1568.208369 -1576.237347 -1584.534271 -1466.036099 33554 gdb_33555 C#CC1(CNC=N1)C#N 2.24940 1.657600 1.236250 5.8197 72.65 -0.2522 -0.0051 0.2472 1024.7492 0.101087 -395.702169 -395.694050 -395.693105 -395.735027 29.838 -1486.310915 -1493.659673 -1501.362973 -1390.433815 33555 gdb_33556 C#CC1(COC=N1)C#C 2.18897 1.677080 1.216930 1.6070 73.64 -0.2634 0.0036 0.2670 1036.9137 0.099004 -399.475279 -399.466944 -399.466000 -399.508772 30.588 -1504.810508 -1512.024351 -1519.728279 -1409.692066 33556 gdb_33557 C#CC1(COC=N1)C#N 2.22012 1.675520 1.225750 4.0668 68.48 -0.2860 -0.0160 0.2700 1012.2457 0.088685 -415.579868 -415.571889 -415.570945 -415.613175 28.498 -1421.836875 -1428.384932 -1435.495863 -1332.979091 33557 gdb_33558 C#CC1(NCC=C1)C#N 2.24014 1.606300 1.212210 3.3400 77.29 -0.2490 -0.0139 0.2351 1060.0485 0.112176 -379.633221 -379.624931 -379.623987 -379.666144 30.917 -1591.649596 -1599.780230 -1608.077154 -1489.435910 33558 gdb_33559 C#CC1(C=CCO1)C#C 2.17023 1.668570 1.220960 1.8205 79.27 -0.2531 -0.0008 0.2523 1061.6498 0.109569 -383.405413 -383.396855 -383.395911 -383.438774 31.999 -1609.573135 -1617.536224 -1625.833148 -1507.994488 33559 gdb_33560 C#CC1(OCC=C1)C#N 2.20031 1.667050 1.229510 4.5717 73.84 -0.2757 -0.0202 0.2555 1036.9475 0.099277 -399.510812 -399.502616 -399.501672 -399.543970 29.909 -1527.107785 -1534.408852 -1542.112780 -1431.779128 33560 gdb_33561 C1CC(C=C1)(C#N)C#N 2.20208 1.581900 1.202710 5.1296 74.98 -0.2904 -0.0285 0.2618 1063.0813 0.113583 -379.701669 -379.693647 -379.692703 -379.734599 29.298 -1634.601332 -1642.900138 -1651.197062 -1532.392038 33561 gdb_33562 N#CC1(CNC=N1)C#N 2.23457 1.678600 1.244440 6.8780 67.47 -0.2706 -0.0236 0.2469 1000.5134 0.090609 -411.804867 -411.797054 -411.796109 -411.837606 27.916 -1402.150663 -1408.802258 -1415.912563 -1312.576263 33562 gdb_33563 C1C(N=CO1)(C#N)C#N 2.23096 1.686170 1.235040 4.6401 63.43 -0.3085 -0.0367 0.2718 987.7170 0.078223 -431.680847 -431.673223 -431.672279 -431.713792 26.538 -1336.597935 -1342.479577 -1348.997513 -1253.890366 33563 gdb_33564 C1C=CC(N1)(C#N)C#N 2.22262 1.624360 1.218220 5.1458 71.95 -0.2690 -0.0324 0.2366 1036.7455 0.101722 -395.736825 -395.728844 -395.727900 -395.769650 28.976 -1508.057867 -1515.493221 -1523.197149 -1412.160059 33564 gdb_33565 C1C=CC(O1)(C#N)C#N 2.20536 1.679060 1.237680 5.6189 68.52 -0.2974 -0.0401 0.2573 1012.7550 0.088827 -415.612552 -415.604693 -415.603749 -415.645477 27.962 -1442.346379 -1448.969737 -1456.080669 -1353.248886 33565 gdb_33566 C#CC1(CCCC1)C#C 2.23470 1.480480 1.169050 0.8784 86.40 -0.2553 0.0333 0.2886 1151.8472 0.158165 -348.699460 -348.690273 -348.689329 -348.733409 34.968 -1930.080887 -1941.204112 -1951.873020 -1802.385316 33566 gdb_33567 C#CC1(CCCC1)C#N 2.28162 1.474560 1.179300 3.8853 81.21 -0.2778 0.0138 0.2916 1127.1801 0.147859 -364.807186 -364.798294 -364.797350 -364.841368 32.866 -1849.075750 -1859.494910 -1869.570822 -1727.903762 33567 gdb_33568 C#CC1(CCCN1)C#N 2.24301 1.533180 1.192230 4.6058 77.89 -0.2494 0.0063 0.2557 1098.9378 0.136472 -380.844352 -380.835531 -380.834587 -380.879140 32.152 -1723.793578 -1733.368111 -1742.851027 -1609.379235 33568 gdb_33569 C#CC1(CCCO1)C#C 2.17408 1.587460 1.190320 1.9113 80.14 -0.2529 0.0143 0.2672 1106.4625 0.133731 -384.616764 -384.607843 -384.606898 -384.650727 33.429 -1741.855170 -1751.367579 -1760.849867 -1627.283322 33569 gdb_33570 C#CC1(CCCO1)C#N 2.21725 1.580980 1.199870 4.2803 74.92 -0.2763 -0.0053 0.2710 1081.6747 0.123435 -400.722902 -400.714336 -400.713392 -400.756562 31.370 -1659.853549 -1668.699543 -1677.589463 -1551.468939 33570 gdb_33571 C#CC1(CCOC1)C#C 2.25816 1.523370 1.175570 1.2202 79.63 -0.2493 0.0278 0.2771 1106.2963 0.134125 -384.616559 -384.607591 -384.606646 -384.650400 33.292 -1741.726531 -1751.209447 -1760.691735 -1627.078126 33571 gdb_33572 C#CC1(CCOC1)C#N 2.23724 1.531340 1.174140 4.3021 74.50 -0.2736 0.0083 0.2819 1089.6252 0.124007 -400.722850 -400.714262 -400.713318 -400.757330 31.078 -1659.820918 -1668.653108 -1677.543028 -1551.950866 33572 gdb_33573 C#CC1(COCO1)C#C 2.17131 1.639900 1.192120 1.1608 73.04 -0.2641 0.0034 0.2675 1064.9712 0.110064 -420.537219 -420.528646 -420.527701 -420.570801 31.558 -1555.606734 -1563.559783 -1571.856079 -1453.910743 33573 gdb_33574 C#CC1(COCO1)C#N 2.17729 1.647100 1.197940 3.0223 67.92 -0.2862 -0.0186 0.2676 1041.3722 0.099678 -436.641325 -436.633074 -436.632130 -436.674900 29.532 -1472.330014 -1479.595941 -1487.299869 -1377.007005 33574 gdb_33575 C#CC1(OCCO1)C#C 2.18586 1.687120 1.225980 1.3261 73.30 -0.2621 0.0049 0.2670 1053.5104 0.109620 -420.536159 -420.527524 -420.526579 -420.569968 31.731 -1554.941574 -1562.855718 -1571.152014 -1453.388028 33575 gdb_33576 C#CC1(OCCO1)C#N 2.25919 1.667590 1.239130 3.8199 68.05 -0.2907 -0.0142 0.2765 1027.1717 0.099248 -436.640525 -436.632191 -436.631247 -436.674198 29.734 -1471.828007 -1479.041851 -1486.745779 -1376.566493 33576 gdb_33577 C1CCC(C1)(C#N)C#N 2.26510 1.490670 1.186460 4.8842 75.95 -0.3266 -0.0084 0.3182 1101.6414 0.137546 -380.911398 -380.902862 -380.901918 -380.945281 30.847 -1765.865547 -1775.618919 -1785.101835 -1650.883308 33577 gdb_33578 C1CC(NC1)(C#N)C#N 2.27895 1.531170 1.201410 4.5837 72.92 -0.2717 -0.0149 0.2569 1075.1386 0.126004 -396.948378 -396.939868 -396.938924 -396.983075 30.229 -1640.466658 -1649.347166 -1658.237086 -1532.372585 33578 gdb_33579 C1CC(OC1)(C#N)C#N 2.17776 1.608590 1.203160 5.5677 69.72 -0.3031 -0.0284 0.2747 1059.2015 0.113023 -416.824931 -416.816712 -416.815768 -416.858417 29.410 -1575.273493 -1583.448053 -1591.744977 -1473.157071 33579 gdb_33580 C1CNCC1(C#N)C#N 2.20845 1.535000 1.178490 4.0815 73.20 -0.2649 -0.0113 0.2536 1082.5101 0.126425 -396.949802 -396.941451 -396.940507 -396.983791 30.077 -1641.360231 -1650.340512 -1659.230432 -1532.821882 33580 gdb_33581 C1COCC1(C#N)C#N 2.15593 1.567560 1.172210 4.1403 69.56 -0.2966 -0.0147 0.2819 1069.9016 0.113719 -416.825745 -416.817589 -416.816645 -416.859668 29.045 -1575.784286 -1583.998378 -1592.295302 -1473.942085 33581 gdb_33582 C1C(OCO1)(C#N)C#N 2.20980 1.650220 1.208990 4.1540 62.88 -0.3127 -0.0405 0.2722 1015.5681 0.089229 -452.742018 -452.734122 -452.733177 -452.775145 27.617 -1386.911607 -1393.511119 -1400.621423 -1297.684847 33582 gdb_33583 C1COC(O1)(C#N)C#N 2.17317 1.715280 1.234230 5.6875 63.04 -0.3219 -0.0373 0.2846 1009.8402 0.088676 -452.740020 -452.732009 -452.731065 -452.773652 27.895 -1385.657844 -1392.185192 -1399.296124 -1296.747976 33583 gdb_33584 C#CC12C3C1C1C3CC21 3.83790 1.504630 1.362300 0.9834 83.31 -0.2268 0.0391 0.2659 974.6167 0.136705 -347.449150 -347.442448 -347.441504 -347.479944 28.244 -1773.351729 -1784.257208 -1793.740124 -1657.047329 33584 gdb_33585 C#CC12C3C1C1C3CN21 3.91254 1.562430 1.410710 1.9530 79.34 -0.2257 0.0236 0.2493 936.3660 0.124933 -363.480250 -363.473684 -363.472740 -363.510950 27.362 -1644.263088 -1654.364728 -1663.254648 -1534.277075 33585 gdb_33586 C#CC12C3C1C1C3OC21 3.98430 1.517680 1.371920 1.8498 75.51 -0.2374 0.0335 0.2709 935.9951 0.112660 -383.369512 -383.363066 -383.362122 -383.400178 26.720 -1587.044935 -1596.333323 -1604.630247 -1483.775151 33586 gdb_33587 C#CC12C3C1N1C3CC21 3.99647 1.502240 1.366810 1.3282 79.44 -0.2215 0.0304 0.2519 955.4720 0.125166 -363.487586 -363.481000 -363.480055 -363.518338 27.292 -1648.866494 -1658.955583 -1667.844876 -1538.913112 33587 gdb_33588 C#CC12C3C1N1CC2C31 4.01122 1.508580 1.375960 0.9877 79.85 -0.2151 0.0314 0.2466 950.1238 0.125074 -363.482020 -363.475441 -363.474497 -363.512748 27.355 -1645.373779 -1655.467261 -1664.357181 -1535.405336 33588 gdb_33589 C#CC12C3C4C(CC14)N23 3.91376 1.540940 1.392740 2.0595 79.37 -0.2309 0.0295 0.2605 945.6288 0.124942 -363.488661 -363.482085 -363.481141 -363.519378 27.338 -1649.541066 -1659.636431 -1668.526351 -1539.565721 33589 gdb_33590 C#CC12C3C4CC1C4N23 3.97525 1.514630 1.372180 2.1120 79.05 -0.2299 0.0203 0.2502 953.9816 0.125220 -363.492220 -363.485660 -363.484716 -363.522944 27.201 -1651.774370 -1661.879775 -1670.769695 -1541.803418 33590 gdb_33591 C#CC12C3C4NC1C4N23 4.05018 1.527980 1.381070 1.9516 75.53 -0.2273 0.0182 0.2455 931.8004 0.113755 -379.526392 -379.519984 -379.519040 -379.557018 26.459 -1524.613437 -1533.925043 -1542.221967 -1420.958362 33591 gdb_33592 C#CC12C3C4OC1C4N23 4.12465 1.526760 1.381090 0.5827 71.50 -0.2456 0.0123 0.2579 915.8048 0.101029 -399.410135 -399.403826 -399.402881 -399.440733 25.708 -1463.932061 -1472.417238 -1480.120539 -1366.996981 33592 gdb_33593 N#CC12C3C1C1C3CC21 3.83920 1.515220 1.371600 4.6253 77.19 -0.2635 0.0179 0.2814 947.2700 0.126660 -363.556784 -363.550486 -363.549542 -363.587394 25.952 -1692.288862 -1702.558674 -1711.448594 -1582.246373 33593 gdb_33594 N#CC12C3C1C1C3CN21 3.91446 1.573890 1.420500 5.1293 73.26 -0.2480 0.0012 0.2492 909.7403 0.114790 -379.585849 -379.579671 -379.578727 -379.616369 25.142 -1561.923239 -1571.379172 -1579.676096 -1458.201649 33594 gdb_33595 N#CC12C3C1C1C3NC21 3.91600 1.529290 1.381120 5.4487 73.56 -0.2429 0.0166 0.2595 924.8613 0.115239 -379.591433 -379.585283 -379.584339 -379.621948 25.211 -1565.427250 -1574.900753 -1583.197677 -1461.702522 33595 gdb_33596 N#CC12C3C1C1C3OC21 3.98953 1.527360 1.380720 4.6964 69.56 -0.2704 0.0113 0.2817 909.1263 0.102561 -399.475946 -399.469896 -399.468952 -399.506429 24.451 -1505.229056 -1513.876758 -1521.580686 -1408.221812 33596 gdb_33597 N#CC12C3C1N1C3CC21 3.99674 1.512360 1.375740 3.4484 73.48 -0.2473 0.0081 0.2555 928.4094 0.115021 -379.593850 -379.587653 -379.586708 -379.624424 25.067 -1566.943939 -1576.387949 -1584.684246 -1463.256234 33597 gdb_33598 N#CC12C3C1N1CC2C31 4.00955 1.519730 1.385590 3.5505 73.84 -0.2420 0.0098 0.2519 922.8114 0.114989 -379.588770 -379.582593 -379.581649 -379.619314 25.078 -1563.756193 -1573.212754 -1581.509678 -1460.049663 33598 gdb_33599 N#CC12C3C4C(CC14)N23 3.91697 1.551490 1.401760 5.2214 73.33 -0.2570 0.0074 0.2644 919.0703 0.114746 -379.594074 -379.587874 -379.586930 -379.624618 25.168 -1567.084501 -1576.526629 -1584.823553 -1463.377971 33599 gdb_33600 N#CC12C3C4CC1C4N23 3.97687 1.524360 1.380980 5.0939 72.99 -0.2569 -0.0022 0.2547 927.4173 0.115009 -379.597216 -379.591031 -379.590087 -379.627768 25.039 -1569.056134 -1578.507675 -1586.804599 -1465.354624 33600 gdb_33601 N#CC12C3C4NC1C4N23 4.05457 1.537720 1.390040 5.4849 69.54 -0.2494 -0.0046 0.2448 905.3302 0.103475 -395.630842 -395.624799 -395.623854 -395.661302 24.338 -1441.552580 -1450.204047 -1457.907347 -1344.170714 33601 gdb_33602 N#CC12C3C4OC1C4N23 4.13199 1.535320 1.389350 4.3236 65.61 -0.2767 -0.0109 0.2657 889.7402 0.090753 -415.513786 -415.507840 -415.506896 -415.544216 23.579 -1380.369825 -1388.193608 -1395.304540 -1289.706698 33602 gdb_33603 C#CC12C3C1C1CC3C21 5.03583 1.276970 1.264100 0.9471 84.47 -0.2219 0.0391 0.2609 1031.5690 0.136857 -347.450259 -347.443553 -347.442608 -347.481069 28.181 -1774.047637 -1784.950606 -1794.432894 -1657.753276 33603 gdb_33604 C#CC12C3C1C1CC3N21 5.08496 1.318430 1.311040 2.0910 80.62 -0.2299 0.0208 0.2508 993.7616 0.125243 -363.487917 -363.481339 -363.480395 -363.518651 27.226 -1649.074199 -1659.168309 -1668.058229 -1539.109522 33604 gdb_33605 C#CC12C3C1C1OC3C21 5.28668 1.277920 1.273150 0.8527 75.83 -0.2354 0.0320 0.2674 988.7680 0.112759 -383.370460 -383.364015 -383.363071 -383.401124 26.679 -1587.639813 -1596.928829 -1605.225753 -1484.368774 33605 gdb_33606 C#CC12C3C1N1CC3C21 5.17660 1.300370 1.284130 1.6645 80.37 -0.2230 0.0308 0.2538 1002.6999 0.125167 -363.481427 -363.474855 -363.473911 -363.512158 27.269 -1645.001666 -1655.099541 -1663.989461 -1535.035106 33606 gdb_33607 C#CC12C3C4CC(C14)N23 5.20008 1.305130 1.292660 2.0060 80.54 -0.2269 0.0216 0.2485 1000.6569 0.125106 -363.490285 -363.483703 -363.482759 -363.521014 27.268 -1650.560141 -1660.651740 -1669.541660 -1540.592326 33607 gdb_33608 N#CC12C3C1C1CC3C21 5.03495 1.283600 1.270800 4.6668 78.10 -0.2570 0.0179 0.2749 1003.1046 0.126822 -363.557658 -363.551348 -363.550404 -363.588297 25.898 -1692.837304 -1703.099587 -1711.989507 -1582.813014 33608 gdb_33609 N#CC12C3C1C1CC3N21 5.08488 1.325490 1.317880 5.2629 74.24 -0.2521 -0.0014 0.2507 966.1917 0.115017 -379.592935 -379.586721 -379.585777 -379.623515 25.081 -1566.369768 -1575.803111 -1584.100035 -1462.685828 33609 gdb_33610 N#CC12C3C1C1OC3C21 5.28263 1.284760 1.280390 2.8540 69.81 -0.2721 0.0105 0.2827 960.4570 0.102649 -399.476817 -399.470759 -399.469814 -399.507317 24.432 -1505.775616 -1514.418298 -1522.121598 -1408.779040 33610 gdb_33611 N#CC12C3C1N1CC3C21 5.17601 1.307000 1.290870 4.5472 74.17 -0.2454 0.0087 0.2542 974.6554 0.115032 -379.587412 -379.581220 -379.580276 -379.617978 25.056 -1562.904036 -1572.351184 -1580.648108 -1459.211311 33611 gdb_33612 N#CC12C3C4CC(C14)N23 5.19934 1.311580 1.299000 5.1013 74.24 -0.2549 -0.0007 0.2542 973.1731 0.114891 -379.595132 -379.588917 -379.587972 -379.625702 25.119 -1567.748405 -1577.181121 -1585.477417 -1464.058191 33612 gdb_33613 C#CC12C3C4C1CC2N34 3.56457 1.621070 1.433530 1.4084 79.04 -0.2253 0.0263 0.2516 929.0285 0.125064 -363.490975 -363.484384 -363.483440 -363.521721 27.340 -1650.993122 -1661.079074 -1669.968994 -1541.035975 33613 gdb_33614 C#CC12C3C4C3C1CC24 3.43691 1.624500 1.430600 0.7504 82.85 -0.2314 0.0365 0.2679 948.2104 0.136723 -347.449340 -347.442635 -347.441691 -347.480126 28.284 -1773.470956 -1784.374552 -1793.857468 -1657.161535 33614 gdb_33615 C#CC12C3C4C3C1OC24 3.57585 1.632480 1.429890 1.6481 74.92 -0.2447 0.0255 0.2702 914.7744 0.112681 -383.369207 -383.362764 -383.361820 -383.399861 26.736 -1586.853544 -1596.143815 -1604.440739 -1483.576231 33615 gdb_33616 C#CC12C3C4C3N1CC24 3.58221 1.654480 1.470060 1.7158 78.81 -0.2245 0.0170 0.2415 916.5417 0.124986 -363.479968 -363.473410 -363.472466 -363.510650 27.375 -1644.086130 -1654.192790 -1663.082710 -1534.088823 33616 gdb_33617 C#CC12C3CC1C1C3N21 3.45544 1.660980 1.457550 2.0726 78.80 -0.2340 0.0152 0.2492 922.6104 0.125245 -363.493109 -363.486539 -363.485595 -363.523840 27.236 -1652.332226 -1662.431356 -1671.321276 -1542.365666 33617 gdb_33618 C#CC12C3NC1C1C3N21 3.53113 1.670090 1.460640 1.8551 75.26 -0.2329 0.0124 0.2453 903.2725 0.113900 -379.533356 -379.526946 -379.526001 -379.563984 26.424 -1528.983409 -1538.293760 -1546.590057 -1425.329590 33618 gdb_33619 C#CC12C3OC1C1C3N21 3.59230 1.668490 1.455480 0.2926 71.14 -0.2521 0.0044 0.2565 889.5072 0.101040 -399.410588 -399.404272 -399.403327 -399.441192 25.729 -1464.216323 -1472.697107 -1480.400408 -1367.285008 33619 gdb_33620 N#CC12C3C4C1CC2N34 3.56125 1.634230 1.443710 3.2126 73.04 -0.2513 0.0046 0.2559 902.6733 0.114868 -379.596690 -379.590470 -379.589526 -379.627266 25.182 -1568.726064 -1578.155642 -1586.452566 -1465.039615 33620 gdb_33621 N#CC12C3C4C3C1CC24 3.43411 1.638130 1.440930 4.4078 76.68 -0.2619 0.0152 0.2771 921.6829 0.126615 -363.556332 -363.550010 -363.549065 -363.586943 26.072 -1692.005227 -1702.259980 -1711.149272 -1581.963367 33621 gdb_33622 N#CC12C3C4C3C1NC24 3.51320 1.646580 1.444250 5.2572 73.01 -0.2574 0.0118 0.2692 902.4024 0.115342 -379.597177 -379.591015 -379.590071 -379.627682 25.252 -1569.031661 -1578.497634 -1586.794558 -1465.300658 33622 gdb_33623 N#CC12C3C4C3C1OC24 3.57491 1.645670 1.440000 4.2266 68.96 -0.2743 0.0028 0.2772 888.4588 0.102465 -399.474522 -399.468444 -399.467500 -399.505008 24.589 -1504.335483 -1512.965615 -1520.669543 -1407.330122 33623 gdb_33624 N#CC12C3C4C3N1CC24 3.57869 1.668520 1.480400 4.7612 72.70 -0.2467 -0.0049 0.2418 890.7424 0.114702 -379.584444 -379.578237 -379.577293 -379.614964 25.291 -1561.041589 -1570.479324 -1578.776248 -1457.319999 33624 gdb_33625 N#CC12C3CC1C1C3N21 3.45333 1.674790 1.468120 4.9722 72.62 -0.2566 -0.0073 0.2493 896.7058 0.114997 -379.597448 -379.591240 -379.590296 -379.628008 25.124 -1569.201716 -1578.638824 -1586.935748 -1465.505226 33625 gdb_33626 N#CC12C3NC1C1C3N21 3.52856 1.684420 1.471380 5.4503 69.16 -0.2537 -0.0104 0.2433 877.4216 0.103621 -395.636946 -395.630892 -395.629948 -395.667401 24.338 -1445.382895 -1454.027459 -1461.731387 -1347.997891 33626 gdb_33627 N#CC12C3OC1C1C3N21 3.59189 1.681590 1.465580 3.9543 65.14 -0.2763 -0.0193 0.2570 863.9461 0.090685 -415.513053 -415.507081 -415.506137 -415.543493 23.683 -1379.909861 -1387.717328 -1394.828260 -1289.253009 33627 gdb_33628 C#CC12C3CC1=CCC23 3.06086 1.551650 1.358210 1.4674 87.59 -0.2161 -0.0384 0.1777 1001.8613 0.135708 -347.420779 -347.413522 -347.412577 -347.452126 29.683 -1755.548671 -1766.105883 -1775.588171 -1639.591283 33628 gdb_33629 C#CC12C3CC1=CCN23 3.14196 1.583000 1.398720 1.4007 83.35 -0.2187 -0.0524 0.1663 969.2386 0.123613 -363.449229 -363.442069 -363.441125 -363.480486 29.030 -1624.797131 -1634.526031 -1643.415951 -1515.160641 33629 gdb_33630 C#CC12C3CC=C1CN23 3.22784 1.547710 1.375090 1.2587 84.07 -0.2176 -0.0442 0.1734 977.7472 0.123795 -363.453197 -363.446018 -363.445074 -363.484469 29.032 -1627.287087 -1637.004064 -1645.893984 -1517.660009 33630 gdb_33631 C#CC12C3CN=C1NC23 3.17912 1.551690 1.357200 2.9994 79.56 -0.2279 -0.0637 0.1642 965.5861 0.111875 -379.494245 -379.487145 -379.486200 -379.525532 28.471 -1504.440905 -1513.318275 -1521.614571 -1401.200614 33631 gdb_33632 C#CC12C3CN=C1OC23 3.20630 1.553540 1.369580 3.3129 74.96 -0.2250 -0.0679 0.1571 948.7303 0.098757 -399.370082 -399.362965 -399.362021 -399.401418 28.127 -1438.798443 -1446.776593 -1454.480521 -1342.326465 33632 gdb_33633 N#CC12C3CC1=CCC23 3.06582 1.563620 1.366700 4.9215 81.40 -0.2345 -0.0561 0.1784 974.8085 0.125640 -363.528028 -363.521169 -363.520225 -363.559186 27.431 -1674.244213 -1684.161992 -1693.051912 -1564.545599 33633 gdb_33634 N#CC12C3CC1=CCN23 3.14759 1.594890 1.406810 5.0537 77.24 -0.2379 -0.0709 0.1670 943.0195 0.113396 -379.554447 -379.547656 -379.546712 -379.585530 26.893 -1542.218202 -1551.289472 -1559.586396 -1438.849899 33634 gdb_33635 N#CC12C3CC=C1CN23 3.23093 1.559550 1.383000 4.8442 77.93 -0.2369 -0.0627 0.1742 951.4066 0.113529 -379.557956 -379.551140 -379.550196 -379.589057 26.927 -1544.420131 -1553.475713 -1561.772637 -1441.063123 33635 gdb_33636 N#CC12C3CN=C1NC23 3.18974 1.559930 1.362930 2.8550 73.74 -0.2512 -0.0837 0.1674 939.8172 0.101653 -395.599111 -395.592388 -395.591443 -395.630219 26.311 -1421.641092 -1429.865853 -1437.569153 -1324.665851 33636 gdb_33637 N#CC12C3CN=C1OC23 3.21919 1.561570 1.374830 3.7296 69.30 -0.2477 -0.0885 0.1593 923.2934 0.088494 -415.473541 -415.466793 -415.465849 -415.504701 26.003 -1355.115726 -1362.436246 -1369.547178 -1264.910679 33637 gdb_33638 C#CC12C3C=CC1CN23 3.37487 1.492570 1.418500 1.6170 81.07 -0.2324 -0.0118 0.2206 968.3408 0.125163 -363.529763 -363.522852 -363.521907 -363.560792 28.362 -1675.332941 -1685.218090 -1694.107383 -1565.553379 33638 gdb_33639 C#CC12C3CC1C=CC23 3.20575 1.490950 1.396500 0.7090 84.71 -0.2253 0.0024 0.2277 993.8706 0.136982 -347.494651 -347.487620 -347.486676 -347.525764 29.196 -1801.904016 -1812.603045 -1822.085961 -1685.799791 33639 gdb_33640 C#CC12C3CC1N=CN23 3.41916 1.531200 1.439980 1.8393 76.20 -0.2506 -0.0217 0.2289 939.4621 0.113637 -379.591202 -379.584483 -379.583539 -379.622125 27.171 -1565.282295 -1574.398746 -1582.695670 -1461.813591 33640 gdb_33641 C#CC12C3CN1C=NC23 3.42534 1.544670 1.449000 1.8720 76.32 -0.2405 -0.0201 0.2204 933.8996 0.113646 -379.580576 -379.573841 -379.572896 -379.611518 27.197 -1558.614384 -1567.720795 -1576.017091 -1455.157603 33641 gdb_33642 C#CC12C3OC1C=CC23 3.36831 1.497530 1.400140 1.1048 77.03 -0.2315 -0.0139 0.2176 956.9599 0.112563 -383.407855 -383.401047 -383.400102 -383.438843 27.854 -1611.105512 -1620.166742 -1628.463039 -1508.037786 33642 gdb_33643 N#CC12C3C=CC1CN23 3.37527 1.502890 1.426910 4.5743 74.79 -0.2559 -0.0309 0.2250 942.2992 0.114927 -379.634240 -379.627693 -379.626748 -379.665100 26.241 -1592.289027 -1601.513410 -1609.809706 -1488.780790 33643 gdb_33644 N#CC12C3CC1C=CC23 3.20726 1.501960 1.406060 4.3163 78.38 -0.2470 -0.0158 0.2312 966.8251 0.126940 -363.601674 -363.595045 -363.594101 -363.632597 26.920 -1720.457741 -1730.519847 -1739.409767 -1610.611663 33644 gdb_33645 N#CC12C3CC1N=CN23 3.42498 1.540840 1.447960 3.9407 70.19 -0.2738 -0.0416 0.2323 913.7869 0.103349 -395.694646 -395.688286 -395.687341 -395.725401 25.079 -1481.590165 -1490.042711 -1497.746011 -1384.393413 33645 gdb_33646 N#CC12C3CN1C=NC23 3.42968 1.555750 1.458900 4.0822 70.20 -0.2613 -0.0396 0.2216 907.6688 0.103381 -395.684336 -395.677968 -395.677024 -395.715107 25.070 -1475.120547 -1483.568073 -1491.272001 -1377.933835 33646 gdb_33647 N#CC12C3NC1C=CC23 3.31386 1.507300 1.410400 4.6867 75.16 -0.2517 -0.0249 0.2268 945.1377 0.115472 -379.640905 -379.634417 -379.633473 -379.671727 26.203 -1596.471375 -1605.732780 -1614.029704 -1492.939292 33647 gdb_33648 N#CC12C3OC1C=CC23 3.37190 1.507420 1.409050 3.3903 71.01 -0.2596 -0.0328 0.2268 930.3589 0.102385 -399.513255 -399.506826 -399.505882 -399.544072 25.659 -1528.640789 -1537.050665 -1544.754593 -1431.843134 33648 gdb_33649 C#CC12C3CC1CC2C3 2.79565 1.481590 1.481390 0.7081 86.76 -0.2389 0.0411 0.2800 1021.8005 0.160481 -348.687552 -348.680153 -348.679209 -348.719017 30.560 -1922.608510 -1934.853720 -1945.522629 -1793.354206 33649 gdb_33650 C#CC12C3CC1CN2C3 2.88911 1.526860 1.507950 1.7618 82.84 -0.2120 0.0231 0.2351 988.5830 0.148867 -364.716637 -364.709431 -364.708487 -364.747937 29.567 -1792.255438 -1803.732577 -1813.808489 -1669.274969 33650 gdb_33651 C#CC12C3CC1OC2C3 2.94234 1.490900 1.487600 1.4291 79.38 -0.2464 0.0297 0.2761 981.6247 0.136416 -384.609252 -384.602136 -384.601191 -384.640540 28.980 -1737.141322 -1747.786385 -1757.268673 -1620.890888 33651 gdb_33652 C#CC12C3CN1CC2N3 2.96917 1.528280 1.506620 1.7187 79.36 -0.2196 0.0175 0.2372 968.2907 0.137444 -380.752380 -380.745306 -380.744362 -380.783591 28.946 -1666.080321 -1676.751111 -1686.234027 -1549.421377 33652 gdb_33653 C#CC12C3CN1CC2O3 3.03955 1.531630 1.516290 0.3865 75.70 -0.2206 0.0114 0.2320 949.2650 0.124639 -400.636383 -400.629434 -400.628490 -400.667538 28.055 -1605.562098 -1615.422774 -1624.312694 -1495.605578 33653 gdb_33654 N#CC12C3CC1CC2C3 2.79212 1.493380 1.493370 4.3433 80.60 -0.2766 0.0207 0.2973 994.8397 0.150478 -364.795374 -364.788373 -364.787429 -364.826642 28.308 -1841.663614 -1853.269393 -1863.345305 -1718.663065 33654 gdb_33655 N#CC12C3CC1CN2C3 2.88409 1.538510 1.520600 4.8408 76.72 -0.2325 0.0020 0.2345 962.3888 0.138693 -380.822206 -380.815364 -380.814420 -380.853338 27.439 -1709.896764 -1720.713137 -1730.196053 -1593.188248 33655 gdb_33656 N#CC12C3CC1NC2C3 2.87055 1.504480 1.500880 4.8732 77.19 -0.2375 0.0158 0.2533 971.3092 0.139122 -380.836216 -380.829366 -380.828422 -380.867372 27.549 -1718.688165 -1729.499518 -1738.982434 -1601.994709 33656 gdb_33657 N#CC12C3CC1OC2C3 2.93932 1.501930 1.498650 3.5333 73.45 -0.2646 0.0078 0.2725 955.1712 0.126259 -400.715193 -400.708450 -400.707506 -400.746308 26.816 -1655.016082 -1665.006025 -1673.895945 -1545.034462 33657 gdb_33658 N#CC12C3CN1CC2N3 2.96509 1.539220 1.518660 3.6946 73.36 -0.2401 -0.0038 0.2363 942.3130 0.127169 -396.857194 -396.850471 -396.849527 -396.888246 26.873 -1583.247878 -1593.249744 -1602.139664 -1472.866534 33658 gdb_33659 N#CC12C3CN1CC2O3 3.03514 1.542590 1.528250 3.4241 69.78 -0.2412 -0.0108 0.2304 923.4882 0.114311 -416.739898 -416.733289 -416.732345 -416.770899 26.022 -1521.914520 -1531.099370 -1539.396294 -1418.238738 33659 gdb_33660 C#CC12C3CC1CCC23 2.98425 1.433360 1.356100 0.8806 86.76 -0.2257 0.0441 0.2698 1052.3175 0.160988 -348.711291 -348.703836 -348.702892 -348.742872 30.643 -1937.504946 -1949.715016 -1960.383924 -1808.323433 33660 gdb_33661 C#CC12C3CC1CCN23 3.05743 1.471250 1.394140 1.7656 82.91 -0.2366 0.0337 0.2703 1018.3235 0.149119 -364.747080 -364.739807 -364.738863 -364.778512 29.691 -1811.358694 -1822.793791 -1832.869703 -1688.461057 33661 gdb_33662 C#CC12C3CC1COC23 3.12711 1.460090 1.371580 1.2130 79.53 -0.2271 0.0345 0.2616 1004.6296 0.136910 -384.627342 -384.620170 -384.619226 -384.658726 29.032 -1748.492960 -1759.102882 -1768.585798 -1632.302766 33662 gdb_33663 C#CC12C3CC1OCC23 3.12275 1.456010 1.370000 1.4864 79.83 -0.2335 0.0370 0.2705 1007.1743 0.136954 -384.629875 -384.622692 -384.621748 -384.661279 29.050 -1750.082440 -1760.685460 -1770.168376 -1633.904797 33663 gdb_33664 C#CC12C3CCC1CN23 3.14202 1.430860 1.375690 2.0160 82.94 -0.2259 0.0250 0.2510 1027.3576 0.149239 -364.746384 -364.739089 -364.738145 -364.777822 29.756 -1810.921948 -1822.343239 -1832.419151 -1688.028075 33664 gdb_33665 C#CC12C3CCC1OC23 3.15365 1.433260 1.364580 1.2591 79.07 -0.2278 0.0347 0.2625 1013.5378 0.136755 -384.627201 -384.619984 -384.619040 -384.658660 29.163 -1748.404481 -1758.986166 -1768.469082 -1632.261351 33665 gdb_33666 C#CC12C3CN1CCC23 3.07270 1.481550 1.409350 1.7191 83.03 -0.2275 0.0315 0.2591 1011.1873 0.149276 -364.740644 -364.733399 -364.732455 -364.772024 29.675 -1807.320046 -1818.772713 -1828.848625 -1684.389778 33666 gdb_33667 C#CC12C3COC1CN23 3.28297 1.453180 1.387900 0.5093 76.09 -0.2355 0.0167 0.2521 983.1535 0.125156 -400.663162 -400.656132 -400.655187 -400.694436 28.179 -1622.366161 -1632.176009 -1641.065302 -1512.484315 33667 gdb_33668 C#CC12C3NC1COC23 3.23575 1.462790 1.380150 0.4288 75.70 -0.2192 0.0309 0.2501 981.6380 0.125567 -400.663984 -400.656980 -400.656036 -400.695256 28.163 -1622.881974 -1632.708137 -1641.598057 -1512.998873 33668 gdb_33669 C#CC12C3OC1COC23 3.28403 1.462490 1.376150 1.3241 71.97 -0.2296 0.0245 0.2541 968.3517 0.112492 -420.537796 -420.530867 -420.529923 -420.569051 27.572 -1555.968806 -1564.953480 -1573.250404 -1452.812602 33669 gdb_33670 N#CC12C3CC1CCC23 2.98663 1.442680 1.365180 4.5134 80.64 -0.2641 0.0236 0.2877 1024.8671 0.151004 -364.819423 -364.812380 -364.811436 -364.850813 28.329 -1856.754578 -1868.334001 -1878.409913 -1733.830585 33670 gdb_33671 N#CC12C3CC1CCN23 3.05724 1.481640 1.403050 4.9668 76.92 -0.2642 0.0122 0.2764 991.5924 0.138971 -380.853259 -380.846360 -380.845416 -380.884520 27.521 -1729.382801 -1740.163406 -1749.646322 -1612.755233 33671 gdb_33672 N#CC12C3CC1COC23 3.12690 1.470310 1.381190 3.7750 73.60 -0.2533 0.0132 0.2664 977.3692 0.126831 -400.734189 -400.727412 -400.726468 -400.765394 26.774 -1666.936243 -1676.904851 -1685.794771 -1557.011099 33672 gdb_33673 N#CC12C3CC1OCC23 3.12591 1.465470 1.379200 4.2196 73.86 -0.2613 0.0157 0.2770 979.9255 0.126892 -400.736745 -400.729963 -400.729019 -400.767962 26.786 -1668.540156 -1678.505626 -1687.395546 -1558.622542 33673 gdb_33674 N#CC12C3CCC1CN23 3.14144 1.440050 1.384970 4.9427 76.87 -0.2519 0.0034 0.2553 1000.4955 0.139099 -380.852080 -380.845168 -380.844224 -380.883336 27.566 -1728.642968 -1739.415415 -1748.898331 -1612.012263 33674 gdb_33675 N#CC12C3CCC1NC23 3.08285 1.445250 1.373590 4.9255 76.94 -0.2408 0.0194 0.2602 1002.0525 0.139658 -380.856775 -380.849888 -380.848944 -380.888053 27.515 -1731.589123 -1742.377257 -1751.860173 -1614.972223 33675 gdb_33676 N#CC12C3CCC1OC23 3.15553 1.442010 1.372800 3.6040 73.24 -0.2544 0.0125 0.2668 986.6148 0.126643 -400.733721 -400.726899 -400.725955 -400.764999 26.921 -1666.642569 -1676.582939 -1685.472859 -1556.763233 33676 gdb_33677 N#CC12C3CN1CCC23 3.07150 1.492590 1.419750 4.9950 76.95 -0.2473 0.0098 0.2571 984.1915 0.139161 -380.846950 -380.840093 -380.839149 -380.878153 27.463 -1725.423847 -1736.230807 -1745.713723 -1608.759884 33677 gdb_33678 N#CC12C3CNC1CN23 3.21144 1.461410 1.396700 5.2746 73.73 -0.2361 0.0013 0.2374 974.3445 0.127680 -396.888221 -396.881446 -396.880502 -396.919359 26.884 -1602.717599 -1612.686835 -1621.576755 -1492.390222 33678 gdb_33679 N#CC12C3COC1CN23 3.28530 1.461890 1.396800 3.9857 70.15 -0.2616 -0.0057 0.2559 956.6622 0.114946 -416.767455 -416.760802 -416.759858 -416.798548 26.028 -1539.206786 -1548.364025 -1556.660949 -1435.588735 33679 gdb_33680 N#CC12C3NC1CNC23 3.16175 1.467680 1.388220 5.0124 73.30 -0.2245 0.0145 0.2390 973.2117 0.128124 -396.892246 -396.885457 -396.884513 -396.923436 26.947 -1605.243323 -1615.203773 -1624.093693 -1494.948576 33680 gdb_33681 N#CC12C3NC1COC23 3.23496 1.472570 1.389340 3.7618 69.94 -0.2394 0.0086 0.2480 954.7971 0.115409 -416.769907 -416.763285 -416.762341 -416.801005 25.961 -1540.745438 -1549.922130 -1558.219054 -1437.130524 33681 gdb_33682 N#CC12C3NCC1OC23 3.24027 1.463870 1.386970 3.6141 69.54 -0.2329 0.0072 0.2401 957.9635 0.115166 -416.768170 -416.761452 -416.760508 -416.799364 26.289 -1539.655455 -1548.771906 -1557.068830 -1436.100782 33682 gdb_33683 N#CC12C3OC1COC23 3.28583 1.471480 1.384410 2.4437 66.34 -0.2508 0.0013 0.2521 941.7320 0.102289 -436.643021 -436.636467 -436.635522 -436.674108 25.397 -1473.394270 -1481.725079 -1489.428380 -1376.510017 33683 gdb_33684 C#CC12C3C4CN1C2C34 3.97667 1.481540 1.384290 1.9463 79.06 -0.2253 0.0267 0.2520 958.1303 0.125229 -363.519521 -363.512909 -363.511965 -363.550263 27.563 -1668.905994 -1678.978768 -1687.868688 -1558.946337 33684 gdb_33685 C#CC12C3CC4C(C13)N24 3.91747 1.489880 1.393920 2.2283 79.35 -0.2248 0.0255 0.2503 955.7485 0.125292 -363.522117 -363.515477 -363.514532 -363.552896 27.548 -1670.535007 -1680.590211 -1689.479504 -1560.598568 33685 gdb_33686 C#CC12C3CC4C(C14)C23 3.89835 1.447560 1.347990 1.0651 83.00 -0.2137 0.0403 0.2540 989.1687 0.137017 -347.481217 -347.474447 -347.473503 -347.512063 28.520 -1793.474060 -1804.336869 -1813.819785 -1677.202290 33686 gdb_33687 C#CC12C3C4CC1N2C34 4.07695 1.471780 1.363350 2.0161 78.97 -0.2238 0.0210 0.2448 963.0482 0.125248 -363.521446 -363.514808 -363.513864 -363.552213 27.574 -1670.113948 -1680.170408 -1689.060328 -1560.169979 33687 gdb_33688 C#CC12C3CC4C1N4C23 4.03831 1.453940 1.349010 1.5936 79.08 -0.2206 0.0316 0.2522 969.5090 0.125377 -363.522788 -363.516143 -363.515199 -363.553587 27.532 -1670.956066 -1681.008132 -1689.898052 -1561.032176 33688 gdb_33689 C#CC12C3CN4C(C13)C24 4.05885 1.449260 1.363460 1.1770 79.28 -0.2216 0.0316 0.2532 964.7252 0.125373 -363.521517 -363.514888 -363.513944 -363.552289 27.535 -1670.158502 -1680.220608 -1689.110528 -1560.217670 33689 gdb_33690 C#CC12C3OC4C(C14)C23 4.08757 1.463930 1.370900 1.2370 74.97 -0.2233 0.0320 0.2553 944.6906 0.112955 -383.396684 -383.390211 -383.389267 -383.427361 26.899 -1604.095609 -1613.367055 -1621.663979 -1500.832728 33690 gdb_33691 N#CC12C3C4CN1C2C34 3.97923 1.492510 1.393060 5.2294 72.99 -0.2528 0.0047 0.2575 930.9241 0.115051 -379.625329 -379.619094 -379.618150 -379.655896 25.378 -1586.697295 -1596.117460 -1604.414384 -1483.005197 33691 gdb_33692 N#CC12C3CC4C(C13)N24 3.91886 1.501750 1.403180 5.4190 73.16 -0.2524 0.0031 0.2555 928.4257 0.115140 -379.627834 -379.621586 -379.620641 -379.658428 25.325 -1588.269205 -1597.681212 -1605.977509 -1484.594050 33692 gdb_33693 N#CC12C3CC4C(C14)C23 3.89843 1.459110 1.356880 4.7104 76.83 -0.2433 0.0194 0.2627 961.0799 0.127001 -363.589110 -363.582755 -363.581811 -363.619765 26.193 -1712.573717 -1722.807762 -1731.697682 -1602.559467 33693 gdb_33694 N#CC12C3C4CC1N2C34 4.07602 1.483080 1.371310 5.0799 72.89 -0.2513 -0.0010 0.2502 935.9737 0.115044 -379.626743 -379.620485 -379.619541 -379.657333 25.389 -1587.584592 -1596.990325 -1605.287249 -1483.906928 33694 gdb_33695 N#CC12C3CC4C1N4C23 4.03726 1.465160 1.357720 4.0277 73.09 -0.2482 0.0097 0.2579 941.7075 0.115257 -379.629271 -379.623023 -379.622078 -379.659886 25.282 -1589.170935 -1598.582943 -1606.879239 -1485.508958 33695 gdb_33696 N#CC12C3CN4C(C13)C24 4.06018 1.460410 1.372100 3.7166 73.26 -0.2503 0.0104 0.2607 936.9493 0.115282 -379.628416 -379.622188 -379.621244 -379.659006 25.256 -1588.634415 -1598.058973 -1606.355897 -1484.956750 33696 gdb_33697 N#CC12C3OC4C(C14)C23 4.08736 1.475770 1.380050 4.2357 69.04 -0.2558 0.0102 0.2660 916.9215 0.102866 -399.503416 -399.497347 -399.496402 -399.533909 24.609 -1522.466728 -1531.102507 -1538.805808 -1425.465760 33697 gdb_33698 C#CC12C=CC3C1CC23 3.11489 1.780860 1.306720 0.6584 83.21 -0.2255 -0.0008 0.2247 969.7687 0.136386 -347.463467 -347.456545 -347.455601 -347.494374 29.101 -1782.335776 -1793.103202 -1802.586118 -1666.102283 33698 gdb_33699 C#CC12C=CC3C1CN23 3.22808 1.811120 1.338830 1.6767 79.59 -0.2206 -0.0153 0.2054 939.4554 0.124641 -363.490151 -363.483340 -363.482396 -363.520969 28.341 -1650.476054 -1660.423955 -1669.313875 -1540.564088 33699 gdb_33700 C#CC12C=CC3C1OC23 3.16196 1.794570 1.304240 1.8768 75.63 -0.2379 -0.0160 0.2219 939.1827 0.111501 -383.371430 -383.364579 -383.363635 -383.402371 28.161 -1588.248497 -1597.282744 -1605.579668 -1485.151278 33700 gdb_33701 N#CC12C=CC3C1CC23 3.10875 1.802250 1.317500 4.2398 77.39 -0.2454 -0.0189 0.2265 942.9407 0.126214 -363.571034 -363.564477 -363.563533 -363.601773 26.951 -1701.230865 -1711.338152 -1720.228072 -1591.269325 33701 gdb_33702 N#CC12C=CC3C1CN23 3.22340 1.832700 1.349900 4.4460 73.80 -0.2418 -0.0343 0.2076 913.1794 0.114373 -379.595365 -379.588909 -379.587964 -379.626014 26.256 -1567.894615 -1577.176101 -1585.472397 -1464.253973 33702 gdb_33703 N#CC12C=CC3C1NC23 3.13494 1.812480 1.317040 5.4841 73.89 -0.2535 -0.0278 0.2258 926.6809 0.114595 -379.600907 -379.594427 -379.593482 -379.631619 26.324 -1571.372270 -1580.638695 -1588.934992 -1467.771161 33703 gdb_33704 N#CC12C=CC3C1OC23 3.15846 1.815890 1.315220 4.8813 69.93 -0.2596 -0.0351 0.2244 912.4531 0.101296 -399.477534 -399.471055 -399.470111 -399.508284 26.018 -1506.225540 -1514.604041 -1522.307969 -1409.385842 33704 gdb_33705 C#CC12C=CC3CC1C23 3.78741 1.494050 1.251460 1.0429 83.91 -0.2207 0.0087 0.2294 1011.2127 0.136673 -347.490891 -347.483877 -347.482933 -347.521895 29.317 -1799.544582 -1810.254278 -1819.737194 -1683.371959 33705 gdb_33706 C#CC12C=CC3CC1N23 3.88285 1.524440 1.269900 1.9688 79.78 -0.2195 -0.0063 0.2132 985.5173 0.124969 -363.532508 -363.525600 -363.524656 -363.563463 28.423 -1677.055453 -1686.942485 -1695.832405 -1567.229455 33706 gdb_33707 C#CC12C=CC3CN1C23 3.86861 1.522420 1.272560 1.9351 80.70 -0.2294 -0.0086 0.2208 984.3749 0.124785 -363.525644 -363.518731 -363.517787 -363.556577 28.531 -1672.748231 -1682.632126 -1691.522046 -1562.908428 33707 gdb_33708 C#CC12C=CC3OC1C23 3.94522 1.504720 1.266090 1.1019 77.15 -0.2204 -0.0102 0.2102 969.5330 0.112121 -383.406585 -383.399710 -383.398765 -383.437525 28.220 -1610.308576 -1619.327763 -1627.624059 -1507.210730 33708 gdb_33709 C#CC12N=CN3CC1C23 4.09735 1.534840 1.300910 2.0970 75.48 -0.2310 -0.0152 0.2158 951.7210 0.113285 -379.576550 -379.569826 -379.568881 -379.607391 27.334 -1556.088033 -1565.201346 -1573.497643 -1452.567873 33709 gdb_33710 N#CC12C=CC3CC1C23 3.77377 1.508850 1.260480 4.5726 77.93 -0.2446 -0.0094 0.2352 982.8999 0.126572 -363.598669 -363.592050 -363.591105 -363.629483 27.072 -1718.572076 -1728.640458 -1737.529750 -1608.657600 33710 gdb_33711 N#CC12C=CC3CC1N23 3.87146 1.538760 1.278380 5.2002 73.89 -0.2418 -0.0254 0.2164 958.0367 0.114746 -379.638234 -379.631702 -379.630757 -379.669001 26.278 -1594.795298 -1604.029093 -1612.325390 -1491.228703 33711 gdb_33712 N#CC12C=CC3CN1C23 3.85867 1.537270 1.282120 5.4298 74.64 -0.2538 -0.0277 0.2261 956.4064 0.114610 -379.631558 -379.625030 -379.624086 -379.662300 26.350 -1590.606048 -1599.842353 -1608.139277 -1487.023765 33712 gdb_33713 N#CC12C=CC3NC1C23 3.85862 1.518870 1.271440 4.4716 74.28 -0.2388 -0.0164 0.2223 959.1163 0.114767 -379.626557 -379.620012 -379.619068 -379.657315 26.629 -1587.467876 -1596.693513 -1604.990437 -1483.895633 33713 gdb_33714 N#CC12C=CC3OC1C23 3.92770 1.518510 1.273860 3.7520 71.36 -0.2474 -0.0290 0.2184 942.2169 0.101943 -399.513394 -399.506891 -399.505947 -399.544164 26.032 -1528.728013 -1537.091453 -1544.795381 -1431.900864 33714 gdb_33715 N#CC12N=CN3CC1C23 4.08355 1.550040 1.310660 4.7007 69.74 -0.2565 -0.0348 0.2216 924.0718 0.103044 -395.681678 -395.675328 -395.674384 -395.712331 25.188 -1473.452628 -1481.911449 -1489.615377 -1376.191870 33715 gdb_33716 C#CC12CC(C1)(C2)C#C 6.21028 0.917630 0.917620 0.0004 89.80 -0.2550 0.0295 0.2846 1289.9511 0.134573 -347.442187 -347.434014 -347.433070 -347.474573 32.491 -1768.982384 -1778.964797 -1788.447713 -1653.676978 33716 gdb_33717 C#CC12CC(C1)(C2)C#N 6.19225 0.919880 0.919860 3.8155 83.51 -0.2763 0.0112 0.2876 1260.5387 0.124457 -363.548434 -363.540634 -363.539690 -363.580652 30.310 -1687.049161 -1696.376455 -1705.266375 -1578.015708 33717 gdb_33718 C#CC12CC(C1)(N2)C#C 6.28138 0.938280 0.937480 1.5360 86.29 -0.2462 0.0116 0.2578 1255.2456 0.122893 -363.473034 -363.464949 -363.464004 -363.505375 31.833 -1639.734983 -1648.883436 -1657.772729 -1530.778713 33718 gdb_33719 C#CC12CC(C1)(N2)C#N 6.26646 0.940430 0.939690 4.2515 80.06 -0.2666 -0.0080 0.2586 1226.6422 0.112668 -379.577299 -379.569573 -379.568628 -379.609477 29.715 -1556.558037 -1565.042587 -1573.338883 -1453.876857 33719 gdb_33720 C#CC12CC(C1)(O2)C#C 6.26907 0.957740 0.956700 1.9384 82.38 -0.2462 -0.0025 0.2438 1225.8782 0.109588 -383.349299 -383.341220 -383.340276 -383.381643 31.521 -1574.361095 -1582.624761 -1590.921685 -1472.144272 33720 gdb_33721 C#CC12CC(C1)(O2)C#N 6.25670 0.959890 0.959030 4.6284 76.25 -0.2688 -0.0233 0.2455 1197.8451 0.099283 -399.451797 -399.444070 -399.443126 -399.483977 29.447 -1490.075341 -1497.670710 -1505.374638 -1394.132980 33721 gdb_33722 N#CC12CC(C1)(C2)C#N 6.17445 0.921910 0.921870 0.0019 77.35 -0.3244 -0.0077 0.3167 1231.7203 0.114239 -379.652726 -379.645276 -379.644331 -379.684781 28.227 -1603.889159 -1612.546900 -1620.843197 -1501.130795 33722 gdb_33723 N#CC12CC(C1)(N2)C#N 6.25332 0.942300 0.941570 1.9045 73.93 -0.2893 -0.0284 0.2608 1198.7038 0.102363 -395.679396 -395.672012 -395.671068 -395.711410 27.679 -1472.020652 -1479.830629 -1487.534557 -1375.613935 33723 gdb_33724 N#CC12CC(C1)(O2)C#N 6.24379 0.961640 0.960950 2.8674 70.19 -0.2936 -0.0452 0.2483 1170.6301 0.088896 -415.551869 -415.544480 -415.543536 -415.583884 27.453 -1404.267251 -1411.185537 -1418.296469 -1314.598725 33724 gdb_33725 C#CC12CC(C1)C1CC21 3.17606 1.503750 1.272170 0.7753 85.50 -0.2464 0.0466 0.2931 1044.7545 0.160939 -348.683047 -348.675865 -348.674921 -348.714228 30.565 -1919.781582 -1932.162962 -1942.831870 -1790.349065 33725 gdb_33726 C#CC12CC(C1)C1CN21 3.19038 1.572590 1.319440 1.7781 82.15 -0.2344 0.0422 0.2766 1004.8168 0.148997 -364.718918 -364.711869 -364.710925 -364.749997 29.742 -1793.686786 -1805.262444 -1815.338356 -1670.567637 33726 gdb_33727 C#CC12CC(C1)C1NC21 3.25421 1.513350 1.284390 1.7363 82.12 -0.2293 0.0459 0.2752 1019.7993 0.149418 -364.724596 -364.717555 -364.716610 -364.755691 29.770 -1797.249782 -1808.830461 -1818.905745 -1674.140674 33727 gdb_33728 C#CC12CC(C1)C1OC21 3.30435 1.516210 1.291090 1.8688 77.81 -0.2503 0.0384 0.2887 1000.4345 0.136631 -384.607981 -384.601026 -384.600082 -384.639052 29.031 -1736.343758 -1747.089850 -1756.572766 -1619.957154 33728 gdb_33729 C#CC12CC(C1)N1CC21 3.31292 1.501000 1.288130 1.0573 82.04 -0.2329 0.0398 0.2726 1019.6331 0.149044 -364.720275 -364.713205 -364.712261 -364.751401 29.759 -1794.538316 -1806.100796 -1816.176708 -1671.448660 33729 gdb_33730 C#CC12CC(N1)C1OC21 3.37172 1.542530 1.311020 3.1758 74.64 -0.2369 0.0218 0.2586 975.2025 0.124881 -400.635554 -400.628700 -400.627756 -400.666570 28.318 -1605.041893 -1614.962182 -1623.852102 -1494.998149 33730 gdb_33731 C#CC12CC(O1)C1CC21 3.31655 1.562150 1.319290 1.7952 78.12 -0.2539 0.0181 0.2719 990.5132 0.136375 -384.606023 -384.599025 -384.598080 -384.637100 29.224 -1735.115096 -1745.834204 -1755.316493 -1618.732257 33731 gdb_33732 C#CC12CC(O1)C1NC21 3.36961 1.569220 1.323160 3.2227 74.93 -0.2336 0.0164 0.2500 971.3207 0.124694 -400.637391 -400.630506 -400.629562 -400.668415 28.477 -1606.194627 -1616.095464 -1624.985384 -1496.155904 33732 gdb_33733 C#CC12CC(O1)C1OC21 3.42139 1.572130 1.329800 3.1325 70.74 -0.2501 0.0082 0.2584 952.4308 0.111992 -420.519529 -420.512745 -420.511801 -420.550519 27.674 -1544.506099 -1553.581762 -1561.878686 -1441.183605 33733 gdb_33734 N#CC12CC(C1)C1CC21 3.17625 1.514970 1.280910 4.3640 79.72 -0.2742 0.0266 0.3008 1017.2308 0.150850 -364.791214 -364.784415 -364.783471 -364.822202 28.380 -1839.053176 -1850.785712 -1860.861624 -1715.876925 33734 gdb_33735 N#CC12CC(C1)C1CN21 3.19184 1.584710 1.328870 5.0119 76.40 -0.2545 0.0219 0.2764 977.9310 0.138786 -380.825624 -380.818938 -380.817994 -380.856525 27.636 -1712.041590 -1722.955854 -1732.438770 -1595.188119 33735 gdb_33736 N#CC12CC(C1)C1NC21 3.25528 1.525030 1.293680 4.7736 76.38 -0.2485 0.0256 0.2741 992.1399 0.139270 -380.832580 -380.825914 -380.824970 -380.863490 27.608 -1716.406542 -1727.333357 -1736.816273 -1599.558719 33736 gdb_33737 N#CC12CC(C1)C1OC21 3.30583 1.527410 1.300150 4.3932 72.16 -0.2773 0.0173 0.2947 973.1354 0.126434 -400.714910 -400.708320 -400.707376 -400.745802 26.901 -1654.838497 -1664.924449 -1673.814369 -1544.716942 33737 gdb_33738 N#CC12CC(C1)N1CC21 3.31556 1.510910 1.296520 3.2938 76.39 -0.2512 0.0190 0.2702 992.5187 0.138861 -380.827309 -380.820608 -380.819664 -380.858252 27.621 -1713.098942 -1724.003794 -1733.486710 -1596.271827 33738 gdb_33739 N#CC12CC(N1)C1CC21 3.26951 1.544500 1.308760 4.2515 76.44 -0.2535 0.0098 0.2633 987.2121 0.139080 -380.827270 -380.820573 -380.819629 -380.858185 27.724 -1713.074470 -1723.981831 -1733.464747 -1596.229784 33739 gdb_33740 N#CC12CC(N1)C1NC21 3.32265 1.550920 1.313020 5.0346 73.30 -0.2385 0.0077 0.2462 967.6150 0.127295 -396.858030 -396.851433 -396.850489 -396.888901 27.035 -1583.772475 -1593.853407 -1602.743327 -1473.277553 33740 gdb_33741 N#CC12CC(N1)C1OC21 3.37350 1.553600 1.319660 4.8954 69.04 -0.2586 -0.0007 0.2579 948.7030 0.114556 -416.740255 -416.733749 -416.732804 -416.771100 26.271 -1522.138541 -1531.388024 -1539.684320 -1418.364868 33741 gdb_33742 N#CC12CC(O1)C1CC21 3.31993 1.573120 1.327480 4.6763 72.45 -0.2791 -0.0042 0.2749 964.3474 0.126045 -400.710450 -400.703798 -400.702854 -400.741357 27.188 -1652.039807 -1662.086853 -1670.976773 -1541.927665 33742 gdb_33743 N#CC12CC(O1)C1NC21 3.37464 1.580490 1.331920 5.6032 69.30 -0.2526 -0.0061 0.2465 944.9475 0.114311 -416.741563 -416.735018 -416.734074 -416.772421 26.471 -1522.959323 -1532.184333 -1540.481257 -1419.193807 33743 gdb_33744 N#CC12CC(O1)C1OC21 3.42700 1.582850 1.338270 5.1574 65.18 -0.2741 -0.0151 0.2590 926.4446 0.101595 -436.622582 -436.616134 -436.615190 -436.653409 25.678 -1460.568613 -1468.965939 -1476.669867 -1363.521209 33744 gdb_33745 N#CC12CN(C1)C1CC21 3.30083 1.520500 1.288820 3.1609 76.12 -0.2457 0.0161 0.2618 993.7957 0.138997 -380.813082 -380.806392 -380.805447 -380.844022 27.612 -1704.171372 -1715.083126 -1724.565414 -1587.342374 33745 gdb_33746 C#CC12CC(C1)C21CC1 2.35969 1.654710 1.262200 0.5533 87.65 -0.2561 0.0412 0.2973 1077.3612 0.158899 -348.653476 -348.645530 -348.644586 -348.685583 32.250 -1901.225513 -1913.127476 -1923.796384 -1772.374070 33746 gdb_33747 C#CC12CC(C1)C21CN1 2.37913 1.685200 1.273870 1.1410 83.82 -0.2411 0.0334 0.2745 1049.7347 0.147852 -364.696612 -364.688842 -364.687898 -364.728606 31.272 -1779.689570 -1790.812795 -1800.888707 -1657.144592 33747 gdb_33748 C#CC12CC(C1)C21CO1 2.44682 1.656290 1.265690 1.7383 80.21 -0.2497 0.0387 0.2884 1039.3193 0.135133 -384.579528 -384.571868 -384.570924 -384.611443 30.536 -1718.489245 -1728.792943 -1738.275859 -1602.632258 33748 gdb_33749 C#CC12CC(N1)C21CN1 2.43741 1.670370 1.274210 1.4196 80.46 -0.2419 0.0181 0.2601 1034.2292 0.136121 -380.725827 -380.718132 -380.717188 -380.757807 30.631 -1649.418074 -1659.699182 -1669.182098 -1533.241685 33749 gdb_33750 C#CC12CC(N1)C21CO1 2.50817 1.643690 1.267660 1.0195 76.88 -0.2469 0.0211 0.2680 1022.7975 0.123409 -400.608718 -400.601135 -400.600191 -400.640617 29.892 -1588.202061 -1597.664897 -1606.554817 -1478.712408 33750 gdb_33751 C#CC12CC(O1)C21CC1 2.43824 1.650160 1.266530 1.9496 80.24 -0.2370 0.0126 0.2497 1045.4977 0.134093 -384.560537 -384.552672 -384.551728 -384.592668 31.243 -1706.572221 -1716.747280 -1726.230196 -1590.850777 33751 gdb_33752 C#CC12CC(O1)C21CN1 2.46627 1.667430 1.273960 1.5995 76.55 -0.2464 0.0047 0.2511 1020.4083 0.122976 -400.602849 -400.595158 -400.594214 -400.634859 30.273 -1584.519211 -1593.914276 -1602.804196 -1475.099211 33752 gdb_33753 C#CC12CC(O1)C21CO1 2.53676 1.640560 1.267370 0.2683 73.07 -0.2531 0.0053 0.2585 1009.0262 0.110269 -420.485718 -420.478140 -420.477196 -420.517657 29.510 -1523.289393 -1531.866813 -1540.163737 -1420.562404 33753 gdb_33754 C#CC12CN(C1)C21CC1 2.51122 1.599190 1.254810 1.3064 83.53 -0.2441 0.0322 0.2763 1063.2716 0.147171 -364.679065 -364.671240 -364.670296 -364.711099 31.471 -1768.678670 -1779.767381 -1789.843293 -1646.158792 33754 gdb_33755 N#CC12CC(C1)C21CC1 2.37257 1.656790 1.267880 4.1635 81.88 -0.2874 0.0208 0.3082 1053.0901 0.148764 -364.760352 -364.752774 -364.751830 -364.792285 30.115 -1819.686994 -1830.930700 -1841.006612 -1697.103738 33755 gdb_33756 N#CC12CC(C1)C21CN1 2.39473 1.683880 1.278300 3.0547 78.16 -0.2582 0.0124 0.2707 1026.4491 0.137594 -380.802769 -380.795351 -380.794407 -380.834597 29.193 -1697.699872 -1708.154799 -1717.637715 -1581.428102 33756 gdb_33757 N#CC12CC(C1)C21CO1 2.45828 1.661970 1.272870 4.4303 74.57 -0.2770 0.0176 0.2946 1014.1664 0.124937 -400.685489 -400.678191 -400.677247 -400.717232 28.421 -1636.376555 -1646.018230 -1654.908150 -1526.789010 33757 gdb_33758 N#CC12CC(N1)C21CC1 2.42444 1.651580 1.271100 4.2633 78.55 -0.2584 0.0049 0.2633 1036.1238 0.136971 -380.788133 -380.780626 -380.779681 -380.820045 29.511 -1688.515650 -1698.914729 -1708.397018 -1572.296591 33758 gdb_33759 N#CC12CC(N1)C21CN1 2.45157 1.672360 1.279800 2.8977 74.85 -0.2618 -0.0036 0.2582 1010.4573 0.125773 -396.830008 -396.822660 -396.821716 -396.861813 28.607 -1566.188418 -1575.798091 -1584.688011 -1456.279589 33759 gdb_33760 N#CC12CC(N1)C21CO1 2.52032 1.649340 1.274750 3.9719 71.28 -0.2690 -0.0009 0.2681 997.9452 0.113094 -416.712632 -416.705400 -416.704456 -416.744357 27.846 -1504.804860 -1513.598771 -1521.895695 -1401.583395 33760 gdb_33761 N#CC12CC(O1)C21CC1 2.45211 1.653630 1.272450 4.5016 74.59 -0.2598 -0.0093 0.2505 1021.5111 0.123780 -400.663604 -400.656093 -400.655149 -400.695549 29.205 -1622.643520 -1632.151537 -1641.041457 -1513.182733 33761 gdb_33762 N#CC12CC(O1)C21CN1 2.48297 1.668600 1.279040 2.9545 71.02 -0.2699 -0.0175 0.2524 997.0629 0.112536 -416.705267 -416.697912 -416.696968 -416.737115 28.298 -1500.183256 -1508.899984 -1517.196908 -1397.038974 33762 gdb_33763 N#CC12CC(O1)C21CO1 2.55282 1.644550 1.273840 3.7871 67.52 -0.2778 -0.0173 0.2605 984.6971 0.099892 -436.587692 -436.580458 -436.579514 -436.619459 27.499 -1438.674824 -1446.578927 -1454.282855 -1342.217278 33763 gdb_33764 N#CC12CN(C1)C21CC1 2.51758 1.604290 1.260480 2.3664 77.94 -0.2622 0.0112 0.2734 1038.5969 0.136863 -380.784685 -380.777195 -380.776250 -380.816566 29.454 -1686.351999 -1696.761746 -1706.244034 -1570.113487 33764 gdb_33765 C#CC12CC(C1)C=CC2 3.52883 1.401150 1.194170 0.5295 86.16 -0.2370 0.0133 0.2503 1075.8717 0.160569 -348.720766 -348.713210 -348.712265 -348.752263 31.384 -1943.450594 -1955.597286 -1966.265566 -1814.216370 33765 gdb_33766 C#CC12CC(C1)N=CO2 3.79701 1.465000 1.261640 1.8910 74.49 -0.2515 0.0057 0.2572 990.8984 0.125348 -400.705161 -400.698105 -400.697160 -400.736333 28.585 -1648.720912 -1658.514445 -1667.403737 -1538.775060 33766 gdb_33767 C#CC12CC(O1)C=CC2 3.69956 1.441170 1.230580 1.7702 78.70 -0.2388 -0.0053 0.2335 1026.3805 0.136219 -384.638897 -384.631544 -384.630599 -384.670288 29.992 -1755.743827 -1766.240170 -1775.722458 -1639.558025 33767 gdb_33768 N#CC12CC(C1)C=CC2 3.52089 1.412140 1.201670 4.0830 80.39 -0.2525 -0.0031 0.2494 1048.0028 0.150475 -364.829069 -364.821891 -364.820947 -364.860375 29.209 -1862.807530 -1874.302240 -1884.378152 -1739.830826 33768 gdb_33769 N#CC12CC(C1)N=CO2 3.78973 1.476850 1.270080 2.5017 68.96 -0.2736 -0.0144 0.2591 963.8920 0.114989 -416.808928 -416.802214 -416.801270 -416.839924 26.574 -1565.231467 -1574.350428 -1582.647351 -1461.552547 33769 gdb_33770 N#CC12CC(N1)C=CC2 3.61831 1.435050 1.222990 3.8542 76.93 -0.2482 -0.0126 0.2356 1020.5193 0.138837 -380.860846 -380.853771 -380.852827 -380.892080 28.584 -1734.143712 -1744.813875 -1754.296791 -1617.499201 33770 gdb_33771 N#CC12CC(O1)C=CC2 3.69591 1.451540 1.237830 4.5470 73.00 -0.2592 -0.0246 0.2346 999.6387 0.125941 -400.743916 -400.736914 -400.735970 -400.775128 27.939 -1673.040023 -1682.867441 -1691.757361 -1563.119271 33771 gdb_33772 C#CC12CC(C1)CC=C2 3.56661 1.381310 1.183950 0.9422 86.66 -0.2343 0.0121 0.2463 1087.7226 0.160508 -348.720354 -348.712793 -348.711849 -348.751859 31.410 -1943.192060 -1955.335614 -1966.004522 -1813.962857 33772 gdb_33773 C#CC12CC(C1)OC=N2 3.86013 1.430630 1.242800 2.1546 74.46 -0.2478 0.0050 0.2528 1000.8002 0.125345 -400.705326 -400.698267 -400.697323 -400.736497 28.632 -1648.824451 -1658.616101 -1667.506021 -1538.877971 33773 gdb_33774 C#CC12CC(CC=C1)O2 3.70596 1.429260 1.224400 1.8330 79.27 -0.2409 -0.0084 0.2325 1035.5773 0.136169 -384.638595 -384.631237 -384.630293 -384.669988 30.018 -1755.554319 -1766.047524 -1775.530440 -1639.369773 33774 gdb_33775 N#CC12CC(C1)CC=C2 3.55750 1.392550 1.191600 4.5212 80.86 -0.2549 -0.0060 0.2489 1059.2679 0.150407 -364.828724 -364.821546 -364.820602 -364.860030 29.228 -1862.591039 -1874.085749 -1884.161661 -1739.614335 33775 gdb_33776 N#CC12CC(C1)OC=N2 3.85211 1.442600 1.251360 4.8278 68.90 -0.2732 -0.0150 0.2582 972.9961 0.115128 -416.811871 -416.805181 -416.804237 -416.842852 26.512 -1567.078226 -1576.212247 -1584.509171 -1463.389894 33776 gdb_33777 N#CC12CC(CC=C1)N2 3.63483 1.416770 1.211140 5.0793 77.00 -0.2465 -0.0197 0.2268 1032.1599 0.138986 -380.866244 -380.859188 -380.858243 -380.897470 28.519 -1737.531005 -1748.213091 -1757.695380 -1620.881475 33777 gdb_33778 N#CC12CC(CC=C1)O2 3.70144 1.440100 1.231850 4.9588 73.47 -0.2615 -0.0286 0.2330 1008.3464 0.125893 -400.743589 -400.736590 -400.735646 -400.774792 27.953 -1672.834828 -1682.664128 -1691.554048 -1562.908428 33778 gdb_33779 N#CC12CN(C1)CC=C2 3.68539 1.410010 1.205240 3.7891 77.28 -0.2349 -0.0139 0.2210 1031.0738 0.138607 -380.853250 -380.846200 -380.845256 -380.884476 28.433 -1729.377153 -1740.063004 -1749.545920 -1612.727623 33779 gdb_33780 C#CC12CC(C1)CCC2 3.32403 1.335950 1.146380 0.8545 88.23 -0.2519 0.0509 0.3028 1143.7687 0.184689 -349.927689 -349.919728 -349.918784 -349.959651 32.820 -2072.954019 -2086.623675 -2098.478575 -1930.640625 33780 gdb_33781 C#CC12CC(C1)CCO2 3.43328 1.399390 1.198350 1.7957 81.40 -0.2394 0.0428 0.2822 1081.6171 0.160235 -385.841633 -385.833947 -385.833003 -385.873355 31.415 -1882.619871 -1894.684359 -1905.353267 -1753.270814 33781 gdb_33782 C#CC12CC(C1)COC2 3.44036 1.370690 1.178420 1.2755 81.61 -0.2481 0.0431 0.2913 1086.8533 0.160567 -385.845384 -385.837664 -385.836719 -385.877212 31.197 -1884.973658 -1897.016810 -1907.685091 -1755.691116 33782 gdb_33783 C#CC12CC(C1)OCC2 3.52081 1.341620 1.165300 0.7504 81.17 -0.2422 0.0442 0.2864 1093.0231 0.160432 -385.844168 -385.836450 -385.835505 -385.875953 31.429 -1884.210607 -1896.255014 -1906.923295 -1754.901082 33783 gdb_33784 C#CC12CC(C1)OCO2 3.63462 1.409900 1.222310 1.5894 74.06 -0.2493 0.0333 0.2827 1030.0949 0.136220 -421.762501 -421.755125 -421.754181 -421.793976 29.873 -1696.630596 -1707.111879 -1716.594795 -1580.241482 33784 gdb_33785 C#CC12CC(CCC1)O2 3.48946 1.374310 1.184610 1.8273 81.04 -0.2408 0.0272 0.2680 1090.8140 0.160362 -385.852324 -385.844585 -385.843641 -385.884138 31.432 -1889.328570 -1901.359800 -1912.028708 -1760.037243 33785 gdb_33786 C#CC12CC(COC1)O2 3.61650 1.406590 1.216080 1.2401 74.45 -0.2399 0.0183 0.2582 1035.7015 0.136236 -421.767526 -421.760042 -421.759098 -421.799178 29.814 -1699.783829 -1710.197341 -1719.680257 -1583.505784 33786 gdb_33787 C#CC12CN(C1)CCO2 3.54250 1.415030 1.208760 0.5299 77.89 -0.2182 0.0357 0.2539 1055.3253 0.148487 -401.866789 -401.859202 -401.858258 -401.898502 30.578 -1749.801316 -1761.038748 -1771.114660 -1626.823985 33787 gdb_33788 N#CC12CC(C1)CCC2 3.31611 1.345960 1.153230 4.4074 82.49 -0.2965 0.0315 0.3281 1115.2604 0.174611 -366.036583 -366.029000 -366.028056 -366.068359 30.643 -1992.681812 -2005.699487 -2016.961391 -1856.629076 33788 gdb_33789 N#CC12CC(C1)CCN2 3.38887 1.377660 1.180380 4.8400 79.11 -0.2339 0.0286 0.2625 1082.1614 0.163071 -382.070890 -382.063445 -382.062501 -382.102491 30.151 -1865.605592 -1877.820683 -1888.489591 -1735.820416 33789 gdb_33790 N#CC12CC(C1)CCO2 3.42666 1.409750 1.205380 5.1548 75.76 -0.2628 0.0231 0.2859 1054.1383 0.150017 -401.948306 -401.940971 -401.940027 -401.979858 29.342 -1800.953968 -1812.349531 -1822.425443 -1677.875607 33790 gdb_33791 N#CC12CC(C1)COC2 3.43393 1.380610 1.185780 3.9525 75.99 -0.2693 0.0227 0.2920 1058.7495 0.150450 -401.952781 -401.945443 -401.944499 -401.984404 29.041 -1803.762070 -1815.155751 -1825.231663 -1680.728263 33791 gdb_33792 N#CC12CC(C1)OCC2 3.51264 1.351420 1.172330 2.9200 75.57 -0.2586 0.0240 0.2827 1064.7287 0.150325 -401.952007 -401.944671 -401.943726 -401.983594 29.261 -1803.276378 -1814.671314 -1824.746599 -1680.219981 33792 gdb_33793 N#CC12CC(C1)OCO2 3.62876 1.420280 1.229840 3.7194 68.59 -0.2689 0.0129 0.2818 1002.7426 0.125951 -437.867733 -437.860710 -437.859765 -437.899031 27.818 -1614.060452 -1623.874065 -1632.763358 -1503.937643 33793 gdb_33794 N#CC12CC(CCC1)N2 3.40668 1.364480 1.171140 5.0330 78.83 -0.2471 0.0223 0.2694 1088.0626 0.163062 -382.076903 -382.069445 -382.068501 -382.108579 29.975 -1869.378804 -1881.585736 -1892.254645 -1739.640691 33794 gdb_33795 N#CC12CC(CCC1)O2 3.48507 1.383900 1.191330 4.8362 75.38 -0.2639 0.0060 0.2699 1063.3863 0.150096 -401.958070 -401.950683 -401.949739 -401.989703 29.377 -1807.080965 -1818.443898 -1828.519810 -1684.053433 33795 gdb_33796 N#CC12CC(CNC1)N2 3.50041 1.388120 1.193090 5.0744 76.01 -0.2361 0.0208 0.2569 1054.3450 0.151456 -398.113567 -398.106220 -398.105276 -398.145120 29.376 -1743.781623 -1755.169028 -1765.244940 -1620.343700 33796 gdb_33797 N#CC12CC(CNC1)O2 3.58021 1.406850 1.212940 4.6626 72.47 -0.2384 0.0041 0.2425 1030.3269 0.138598 -417.994160 -417.986906 -417.985962 -418.025639 28.748 -1681.123594 -1691.680805 -1701.163721 -1564.376799 33797 gdb_33798 N#CC12CC(COC1)N2 3.52998 1.398270 1.203440 4.0963 72.43 -0.2506 0.0131 0.2636 1032.3686 0.138873 -417.991680 -417.984474 -417.983529 -418.023204 28.341 -1679.567372 -1690.154703 -1699.636992 -1562.848815 33798 gdb_33799 N#CC12CC(COC1)O2 3.61405 1.415830 1.223100 3.9304 68.92 -0.2616 -0.0039 0.2577 1008.7663 0.125901 -437.871559 -437.864428 -437.863484 -437.903019 27.791 -1616.461301 -1626.207144 -1635.097064 -1506.440149 33799 gdb_33800 N#CC12CN(C1)CCC2 3.42400 1.361610 1.163960 3.8357 78.99 -0.2285 0.0234 0.2519 1088.2789 0.162788 -382.062093 -382.054576 -382.053632 -382.093916 29.873 -1860.085396 -1872.255305 -1882.924213 -1730.439526 33800 gdb_33801 N#CC12CN(C1)CCN2 3.49489 1.394000 1.190950 4.0542 75.66 -0.2212 0.0199 0.2411 1055.6297 0.151244 -398.095488 -398.088125 -398.087180 -398.127096 29.375 -1732.436887 -1743.814253 -1753.889538 -1609.033477 33801 gdb_33802 N#CC12CN(C1)CCO2 3.53411 1.425020 1.215370 4.1380 72.38 -0.2372 0.0154 0.2526 1028.3538 0.138270 -417.972184 -417.964951 -417.964006 -418.003714 28.527 -1667.333456 -1677.903845 -1687.386134 -1550.618665 33802 gdb_33803 C#CC12CC(C=C1)C=C2 3.55184 1.492490 1.334820 0.7913 82.41 -0.2282 -0.0096 0.2186 992.5411 0.136912 -347.507143 -347.500133 -347.499189 -347.538080 29.676 -1809.742859 -1820.455065 -1829.937981 -1693.528192 33803 gdb_33804 C#CC12OC(C=C1)C=C2 3.63691 1.553960 1.381580 1.8866 74.44 -0.2263 -0.0245 0.2018 943.4226 0.112034 -383.417724 -383.410845 -383.409901 -383.448600 28.599 -1617.298398 -1626.315075 -1634.611999 -1514.160392 33804 gdb_33805 N#CC12CC(C=C1)C=C2 3.54257 1.506430 1.345440 4.4029 76.70 -0.2457 -0.0269 0.2188 964.8507 0.126725 -363.615135 -363.608497 -363.607553 -363.645885 27.528 -1728.904639 -1738.961098 -1747.851018 -1618.950002 33805 gdb_33806 N#CC12NC(C=C1)C=C2 3.59181 1.538700 1.372100 4.6978 72.63 -0.2361 -0.0361 0.1999 938.1174 0.114973 -379.645590 -379.639019 -379.638074 -379.676298 27.019 -1599.411254 -1608.620577 -1616.916873 -1495.807636 33806 gdb_33807 N#CC12OC(C=C1)C=C2 3.63125 1.568470 1.391970 4.9847 68.89 -0.2458 -0.0431 0.2027 916.7726 0.101717 -399.522505 -399.515985 -399.515040 -399.553191 26.529 -1534.445248 -1542.798020 -1550.501320 -1437.565388 33807 gdb_33808 C#CC12CC1(CC2)C#C 2.17283 1.590400 1.123760 0.6878 88.89 -0.2249 0.0102 0.2351 1129.2913 0.133870 -347.465082 -347.456484 -347.455540 -347.498000 33.521 -1783.349203 -1793.064924 -1802.547840 -1668.377631 33808 gdb_33809 C#CC12CC1(CC2)C#N 2.18480 1.600780 1.132210 4.1267 82.69 -0.2517 -0.0090 0.2426 1102.0334 0.123868 -363.571250 -363.563066 -363.562122 -363.603973 31.196 -1701.366407 -1710.452737 -1719.342657 -1592.649845 33809 gdb_33810 C#CC12CC1(CN2)C#N 2.26141 1.581720 1.138730 4.2400 79.39 -0.2501 -0.0161 0.2340 1080.6066 0.112382 -379.604871 -379.596861 -379.595917 -379.637437 30.425 -1573.859715 -1582.166052 -1590.462976 -1471.422009 33810 gdb_33811 C#CC12CC1(CO2)C#N 2.33843 1.549790 1.143720 2.6376 75.82 -0.2559 -0.0256 0.2302 1064.2142 0.099544 -399.480696 -399.472785 -399.471841 -399.513242 29.628 -1508.209724 -1515.689631 -1523.393559 -1412.497031 33811 gdb_33812 C#CC12CC1(NC2)C#N 2.28890 1.554810 1.137680 3.5157 79.65 -0.2366 -0.0184 0.2182 1082.7710 0.112301 -379.601173 -379.593089 -379.592145 -379.633832 30.612 -1571.539187 -1579.799088 -1588.096012 -1469.159839 33812 gdb_33813 C#CC12CC1(OC2)C#C 2.33025 1.537150 1.134490 1.3254 81.76 -0.2292 -0.0055 0.2237 1092.0673 0.109657 -383.375952 -383.367644 -383.366699 -383.408686 31.893 -1591.086093 -1599.206059 -1607.502355 -1489.113998 33813 gdb_33814 C#CC12CC1(OC2)C#N 2.34058 1.548410 1.143360 4.3114 75.58 -0.2559 -0.0270 0.2288 1065.1471 0.099433 -399.478482 -399.470556 -399.469612 -399.511032 29.724 -1506.820419 -1514.290914 -1521.994842 -1411.110236 33814 gdb_33815 C#CC12CCC1(N2)C#C 2.26101 1.565270 1.111070 1.9001 85.01 -0.2363 0.0032 0.2395 1118.3862 0.122371 -363.502664 -363.494270 -363.493326 -363.535442 32.529 -1658.328074 -1667.282628 -1676.172548 -1549.646026 33815 gdb_33816 C#CC12CCC1(N2)C#N 2.27063 1.576540 1.119230 4.8693 78.97 -0.2636 -0.0171 0.2465 1091.2084 0.112169 -379.607438 -379.599419 -379.598475 -379.640044 30.357 -1575.470531 -1583.771220 -1592.068144 -1473.057925 33816 gdb_33817 C#CC12CCC1(O2)C#C 2.29039 1.590290 1.104310 1.9011 81.45 -0.2385 -0.0060 0.2325 1103.3578 0.109403 -383.383255 -383.374924 -383.373980 -383.416015 31.955 -1595.668791 -1603.774325 -1612.071249 -1493.713011 33817 gdb_33818 C#CC12CCC1(O2)C#N 2.29344 1.606550 1.112920 4.1320 75.55 -0.2659 -0.0273 0.2386 1075.9022 0.099154 -399.485888 -399.477927 -399.476983 -399.518465 29.826 -1511.467751 -1518.916282 -1526.620210 -1415.774511 33818 gdb_33819 N#CC12CC1(CC2)C#N 2.21037 1.596580 1.136570 5.8218 76.66 -0.2884 -0.0292 0.2592 1078.0750 0.113629 -379.674776 -379.666964 -379.666020 -379.707302 29.071 -1617.725732 -1626.156316 -1634.453240 -1515.262925 33819 gdb_33820 N#CC12CC1(NC2)C#N 2.31268 1.553700 1.142830 4.4371 73.70 -0.2624 -0.0392 0.2232 1058.1370 0.102073 -395.704231 -395.696526 -395.695582 -395.736685 28.469 -1487.604838 -1495.213385 -1502.917313 -1391.474225 33820 gdb_33821 N#CC12CC1(OC2)C#N 2.36309 1.548560 1.148710 4.6188 69.79 -0.2873 -0.0481 0.2392 1040.4548 0.089165 -415.580360 -415.572798 -415.571854 -415.612720 27.617 -1422.145610 -1428.955337 -1436.066269 -1332.693574 33821 gdb_33822 N#CC12CCC1(N2)C#N 2.29257 1.576240 1.124160 6.5373 73.02 -0.3018 -0.0386 0.2632 1066.7965 0.101885 -395.709348 -395.701683 -395.700739 -395.741763 28.305 -1490.815802 -1498.449449 -1506.153377 -1394.660715 33822 gdb_33823 N#CC12CCC1(O2)C#N 2.31154 1.608860 1.118200 5.3273 69.76 -0.3004 -0.0500 0.2504 1051.4426 0.088714 -415.585488 -415.577854 -415.576910 -415.617908 27.856 -1425.363476 -1432.128023 -1439.238955 -1335.949091 33823 gdb_33824 C#CC12CC1C1(CC1)C2 4.18398 1.083620 0.996890 0.7930 89.00 -0.2283 0.0402 0.2685 1244.6427 0.158349 -348.679548 -348.671286 -348.670342 -348.712062 33.123 -1917.585928 -1929.289598 -1939.958506 -1788.989881 33824 gdb_33825 C#CC12CC1C1(CC1)O2 4.05154 1.179340 1.052470 1.7718 81.78 -0.2289 0.0174 0.2462 1166.1833 0.133775 -384.593575 -384.585566 -384.584622 -384.625868 31.788 -1727.303864 -1737.388561 -1746.871477 -1611.684075 33825 gdb_33826 C#CC12CC1C1(CO1)C2 4.35632 1.087880 1.003600 1.3136 81.18 -0.2405 0.0313 0.2718 1197.1285 0.134480 -384.605608 -384.597640 -384.596695 -384.637964 31.370 -1734.854680 -1744.965105 -1754.447393 -1619.274424 33826 gdb_33827 C#CC12CC3(CC3)C1N2 4.39057 1.077580 0.997160 1.9623 85.11 -0.2397 0.0322 0.2719 1227.3755 0.147028 -364.719342 -364.711251 -364.710307 -364.751748 32.141 -1793.952850 -1804.874644 -1814.950556 -1671.666406 33827 gdb_33828 C#CC12CC3(CC3)C1O2 4.59950 1.070550 0.998640 1.9449 81.68 -0.2412 0.0199 0.2611 1214.4283 0.134025 -384.598111 -384.590076 -384.589131 -384.630511 31.583 -1730.150245 -1740.218626 -1749.700915 -1614.597600 33828 gdb_33829 C#CC12CC3(CN3)C1N2 4.51478 1.079970 1.000950 2.6248 81.05 -0.2447 0.0279 0.2726 1201.0418 0.135801 -380.760407 -380.752478 -380.751533 -380.792742 31.188 -1671.117335 -1681.251606 -1690.733894 -1555.163712 33829 gdb_33830 C#CC12CC3(CN3)C1O2 4.69413 1.074750 1.002710 2.8743 77.60 -0.2442 0.0154 0.2595 1188.0559 0.122783 -400.638213 -400.630351 -400.629406 -400.670506 30.633 -1606.710439 -1615.998200 -1624.887492 -1497.468025 33830 gdb_33831 C#CC12CC3(CO3)C1N2 4.60395 1.081490 1.003930 2.1064 77.32 -0.2528 0.0227 0.2755 1179.8144 0.123052 -400.643939 -400.636124 -400.635180 -400.676219 30.426 -1610.303556 -1619.620809 -1628.510729 -1501.052984 33831 gdb_33832 C#CC12CC3(CO3)C1O2 4.78434 1.075820 1.005810 3.1376 73.85 -0.2495 0.0102 0.2597 1167.0230 0.110032 -420.520774 -420.513034 -420.512090 -420.552997 29.857 -1545.287348 -1553.763112 -1562.060036 -1442.738572 33832 gdb_33833 C#CC12CN1C1(CC1)C2 4.32326 1.121910 1.038400 1.5665 85.09 -0.2342 0.0203 0.2545 1194.7923 0.146497 -364.717175 -364.709074 -364.708130 -364.749518 32.262 -1792.593038 -1803.508557 -1813.584469 -1670.267061 33833 gdb_33834 N#CC12CC1C1(CC1)C2 4.19671 1.086850 1.000710 4.4159 82.87 -0.2633 0.0196 0.2830 1215.4736 0.148364 -364.787362 -364.779513 -364.778569 -364.819671 30.807 -1836.636012 -1847.709663 -1857.785575 -1714.288700 33834 gdb_33835 N#CC12CC1C1(CC1)N2 4.22101 1.124600 1.025700 4.9468 79.38 -0.2399 0.0086 0.2485 1177.8728 0.136578 -380.822674 -380.814956 -380.814012 -380.854832 30.280 -1710.190438 -1720.457113 -1729.940029 -1594.125746 33835 gdb_33836 N#CC12CC1C1(CC1)O2 4.06479 1.183080 1.056880 4.6681 75.78 -0.2536 -0.0052 0.2484 1138.4310 0.123554 -400.697879 -400.690242 -400.689297 -400.730003 29.628 -1644.151391 -1653.580341 -1662.469634 -1534.802928 33836 gdb_33837 N#CC12CC1C1(CN1)C2 4.29009 1.090650 1.006310 3.8368 79.33 -0.2572 0.0145 0.2718 1187.8915 0.137194 -380.829520 -380.821846 -380.820902 -380.861713 29.863 -1714.486365 -1724.780650 -1734.263566 -1598.443636 33837 gdb_33838 N#CC12CC1C1(CO1)C2 4.37684 1.090930 1.007310 2.8161 75.22 -0.2786 0.0105 0.2891 1168.2193 0.124409 -400.712348 -400.704776 -400.703832 -400.744515 29.107 -1653.230819 -1662.700557 -1671.590477 -1543.909338 33838 gdb_33839 N#CC12CC3(CC3)C1N2 4.40598 1.080240 1.000440 5.2384 79.10 -0.2721 0.0104 0.2825 1198.8543 0.136887 -380.825522 -380.817808 -380.816863 -380.857750 29.957 -1711.977584 -1722.246769 -1731.729057 -1595.956817 33839 gdb_33840 N#CC12CC3(CC3)C1O2 4.60677 1.073710 1.002560 4.5389 75.78 -0.2743 -0.0031 0.2712 1185.7506 0.123773 -400.702028 -400.694356 -400.693412 -400.734258 29.463 -1646.754926 -1656.161913 -1665.051833 -1537.472979 33840 gdb_33841 N#CC12CC3(CN3)C1N2 4.53182 1.082800 1.004190 4.8133 75.15 -0.2625 0.0060 0.2684 1172.6156 0.125593 -396.866030 -396.858466 -396.857522 -396.898196 29.045 -1588.792547 -1598.266678 -1607.156598 -1479.110249 33841 gdb_33842 N#CC12CC3(CN3)C1O2 4.70118 1.078140 1.006650 4.2338 71.81 -0.2645 -0.0079 0.2566 1159.5201 0.112481 -416.741526 -416.734020 -416.733076 -416.773650 28.545 -1522.936105 -1531.558079 -1539.855003 -1419.965016 33842 gdb_33843 N#CC12CC3(CO3)C1N2 4.62609 1.084220 1.007250 3.9116 71.48 -0.2811 0.0004 0.2814 1151.4460 0.112821 -416.748946 -416.741494 -416.740550 -416.781061 28.296 -1527.592222 -1536.248081 -1544.545005 -1424.615485 33843 gdb_33844 N#CC12CC3(CO3)C1O2 4.79554 1.079070 1.009920 3.6885 68.14 -0.2789 -0.0135 0.2654 1138.5479 0.099729 -436.623437 -436.616053 -436.615109 -436.655490 27.770 -1461.105133 -1468.915110 -1476.619038 -1364.827055 33844 gdb_33845 N#CC12CN1C1(CC1)C2 4.33181 1.125710 1.042090 4.6320 79.01 -0.2592 -0.0012 0.2580 1166.6371 0.136330 -380.822462 -380.814743 -380.813799 -380.854615 30.077 -1710.057406 -1720.323454 -1729.806370 -1593.989577 33845 gdb_33846 C#CC12CC1C1CC1C2 3.96094 1.263920 1.132210 0.9135 85.53 -0.2290 0.0467 0.2757 1123.6174 0.160141 -348.703844 -348.696150 -348.695206 -348.735583 31.712 -1932.831886 -1944.891982 -1955.560890 -1803.749520 33846 gdb_33847 C#CC12CC1C1CC1O2 4.07244 1.329920 1.187890 1.7854 78.73 -0.2317 0.0307 0.2624 1060.1669 0.135538 -384.617828 -384.610402 -384.609458 -384.649365 30.308 -1742.522840 -1752.973374 -1762.456290 -1626.428654 33847 gdb_33848 C#CC12CC1C1OC1C2 4.07995 1.296970 1.155300 1.2508 77.96 -0.2378 0.0376 0.2754 1067.3728 0.136099 -384.633775 -384.626392 -384.625448 -384.665295 29.954 -1752.529726 -1763.007243 -1772.490159 -1636.424873 33848 gdb_33849 C#CC12CC3CC3C1N2 4.12893 1.266090 1.134040 2.2479 81.81 -0.2322 0.0383 0.2705 1103.8152 0.148752 -364.744439 -364.736929 -364.735985 -364.776045 30.744 -1809.701443 -1820.987820 -1831.063732 -1686.912992 33849 gdb_33850 C#CC12CC3CC3C1O2 4.33683 1.277680 1.146830 1.8942 78.46 -0.2494 0.0245 0.2739 1080.1457 0.136054 -384.632496 -384.625117 -384.624173 -384.664001 29.946 -1751.727142 -1762.207169 -1771.690085 -1635.612876 33850 gdb_33851 C#CC12CC3NC3C1N2 4.23301 1.291100 1.151800 3.4414 78.24 -0.2330 0.0384 0.2714 1069.6655 0.137699 -380.791416 -380.784144 -380.783199 -380.822823 29.647 -1690.575762 -1701.122306 -1710.604594 -1574.039811 33851 gdb_33852 C#CC12CC3NC3C1O2 4.38566 1.286410 1.150070 3.2526 75.02 -0.2438 0.0237 0.2674 1058.6838 0.124370 -400.667467 -400.660193 -400.659249 -400.698936 29.194 -1625.067587 -1634.724323 -1643.614243 -1515.308106 33852 gdb_33853 C#CC12CC3OC3C1N2 4.26477 1.300500 1.158680 2.5117 74.04 -0.2416 0.0284 0.2700 1047.1451 0.124882 -400.674370 -400.667187 -400.666243 -400.705747 28.890 -1629.399282 -1639.113121 -1648.003041 -1519.582069 33853 gdb_33854 C#CC12CC3OC3C1O2 4.42097 1.298000 1.158070 3.1209 70.79 -0.2579 0.0153 0.2732 1034.9961 0.111573 -420.550685 -420.543513 -420.542568 -420.582114 28.394 -1564.056770 -1572.888959 -1581.185256 -1461.009752 33854 gdb_33855 C#CC12CN1C1CC1C2 4.03977 1.305940 1.165040 1.7015 81.96 -0.2324 0.0325 0.2650 1086.1511 0.148150 -364.736643 -364.729098 -364.728154 -364.768276 30.829 -1804.809383 -1816.073797 -1826.149709 -1682.037875 33855 gdb_33856 C#CC12CN3CC3C1N2 4.19555 1.288630 1.153850 0.9557 78.43 -0.2259 0.0267 0.2526 1072.6674 0.136952 -380.779081 -380.771702 -380.770758 -380.810621 29.807 -1682.835438 -1693.314839 -1702.797755 -1566.382946 33856 gdb_33857 C#CC12CN3CC3C1O2 4.42410 1.296930 1.165520 0.9491 75.11 -0.2336 0.0144 0.2481 1050.0985 0.124253 -400.666798 -400.659546 -400.658602 -400.698246 29.004 -1624.647784 -1634.318325 -1643.208245 -1514.875124 33857 gdb_33858 N#CC12CC1C1CC1C2 3.95074 1.274090 1.139520 4.4311 79.70 -0.2631 0.0270 0.2902 1094.1830 0.150114 -364.812571 -364.805286 -364.804342 -364.844113 29.413 -1852.454886 -1863.882453 -1873.958365 -1729.626275 33858 gdb_33859 N#CC12CC1C1CC1N2 4.06128 1.303330 1.166340 4.9460 76.40 -0.2382 0.0227 0.2609 1061.6996 0.138298 -380.849549 -380.842341 -380.841397 -380.880989 29.073 -1727.054743 -1737.641447 -1747.124363 -1610.539499 33859 gdb_33860 N#CC12CC1C1CC1O2 4.06219 1.341030 1.196380 4.8882 72.96 -0.2601 0.0099 0.2701 1031.5041 0.125351 -400.723871 -400.716823 -400.715879 -400.755230 28.126 -1660.461605 -1670.260158 -1679.150078 -1550.633097 33860 gdb_33861 N#CC12CC1C1CN1C2 4.01638 1.297090 1.159560 4.2330 76.27 -0.2428 0.0157 0.2585 1063.2293 0.138375 -380.846910 -380.839758 -380.838814 -380.878371 28.479 -1725.398746 -1736.020591 -1745.503507 -1608.896680 33861 gdb_33862 N#CC12CC1C1NC1C2 4.03409 1.296980 1.154970 4.8685 76.34 -0.2564 0.0267 0.2831 1061.7897 0.138831 -380.857711 -380.850635 -380.849691 -380.889074 28.457 -1732.176471 -1742.846007 -1752.328923 -1615.612909 33862 gdb_33863 N#CC12CC1C1OC1C2 4.07075 1.308290 1.163130 3.1115 72.28 -0.2748 0.0175 0.2923 1038.0421 0.126008 -400.741587 -400.734602 -400.733658 -400.772915 27.692 -1671.578554 -1681.416641 -1690.306561 -1561.730594 33863 gdb_33864 N#CC12CC1N1CC1C2 4.07109 1.295890 1.159560 4.2137 76.38 -0.2508 0.0196 0.2704 1062.3902 0.138180 -380.846152 -380.838983 -380.838038 -380.877619 28.570 -1724.923095 -1735.534272 -1745.016560 -1608.424794 33864 gdb_33865 N#CC12CC3CC3C1N2 4.12287 1.275380 1.140550 5.4204 76.03 -0.2589 0.0175 0.2763 1075.0107 0.138520 -380.851683 -380.844540 -380.843596 -380.883118 28.605 -1728.393847 -1739.021339 -1748.504255 -1611.875466 33865 gdb_33866 N#CC12CC3CC3C1O2 4.32358 1.286470 1.153720 4.4257 72.81 -0.2816 0.0023 0.2839 1051.8303 0.125766 -400.737370 -400.730350 -400.729406 -400.768701 27.853 -1668.932349 -1678.748472 -1687.638392 -1559.086271 33866 gdb_33867 N#CC12CC3NC3C1N2 4.22396 1.301920 1.159540 6.2273 72.51 -0.2606 0.0179 0.2784 1040.3766 0.127511 -396.898730 -396.891837 -396.890893 -396.929950 27.471 -1609.312091 -1619.207281 -1628.097201 -1499.036170 33867 gdb_33868 N#CC12CC3NC3C1O2 4.37088 1.296570 1.157970 5.2934 69.40 -0.2618 0.0014 0.2632 1029.8114 0.114074 -416.772378 -416.765465 -416.764521 -416.803666 27.101 -1542.296013 -1551.290099 -1559.587023 -1438.800326 33868 gdb_33869 N#CC12CC3OC3C1N2 4.25621 1.311100 1.166160 4.4792 68.43 -0.2697 0.0074 0.2771 1018.3219 0.114662 -416.780597 -416.773787 -416.772842 -416.811790 26.741 -1547.453509 -1556.512229 -1564.808526 -1443.898209 33869 gdb_33870 N#CC12CC3OC3C1O2 4.40765 1.308080 1.165840 3.8449 65.28 -0.2884 -0.0075 0.2809 1006.4969 0.101261 -436.654576 -436.647762 -436.646818 -436.685824 26.314 -1480.645136 -1488.812793 -1496.516721 -1383.861913 33870 gdb_33871 N#CC12CN1C1CC1C2 4.02948 1.316580 1.172850 4.9225 76.17 -0.2574 0.0118 0.2692 1057.4033 0.137989 -380.843454 -380.836291 -380.835347 -380.874898 28.643 -1723.230075 -1733.845018 -1743.327934 -1606.717342 33871 gdb_33872 N#CC12CN3CC3C1N2 4.19470 1.296940 1.160180 4.6242 72.71 -0.2445 0.0053 0.2497 1044.5713 0.126674 -396.884968 -396.877947 -396.877003 -396.916335 27.705 -1600.676313 -1610.491181 -1619.381101 -1490.492635 33872 gdb_33873 N#CC12CN3CC3C1O2 4.41584 1.304830 1.172120 3.3792 69.52 -0.2513 -0.0084 0.2428 1022.4651 0.113908 -416.770281 -416.763379 -416.762435 -416.801556 26.950 -1540.980126 -1549.981115 -1558.278039 -1437.476282 33873 gdb_33874 C#CC12CC1C1CC2C1 3.28555 1.520000 1.310500 0.9526 85.82 -0.2278 0.0520 0.2798 1026.8561 0.161048 -348.684490 -348.677315 -348.676371 -348.715677 30.419 -1920.687077 -1933.072850 -1943.741758 -1791.258326 33874 gdb_33875 C#CC12CC1C1CC2O1 3.39013 1.529760 1.316440 1.9626 78.21 -0.2374 0.0417 0.2791 992.5352 0.136668 -384.601032 -384.593998 -384.593054 -384.632190 29.196 -1731.983198 -1742.679717 -1752.162633 -1615.651187 33875 gdb_33876 C#CC12CN1C1CC2C1 3.37625 1.554820 1.340800 1.6832 82.22 -0.2350 0.0363 0.2713 996.2962 0.149014 -364.719693 -364.712653 -364.711708 -364.750779 29.633 -1794.173105 -1805.754411 -1815.829696 -1671.058350 33876 gdb_33877 C#CC12NC1C1CC2C1 3.43441 1.504510 1.314770 1.1907 82.69 -0.2218 0.0347 0.2566 1009.0492 0.149517 -364.726436 -364.719393 -364.718449 -364.757559 29.605 -1798.404398 -1809.983822 -1820.059734 -1675.312861 33877 gdb_33878 C#CC12NC1C1CC2O1 3.54594 1.512760 1.320080 1.2321 75.16 -0.2320 0.0264 0.2584 974.8807 0.125116 -400.641857 -400.634957 -400.634013 -400.672942 28.378 -1608.997082 -1618.888506 -1627.778426 -1498.996637 33878 gdb_33879 C#CC12OC1C1CC2C1 3.50886 1.499090 1.317970 1.9931 78.38 -0.2439 0.0211 0.2649 995.0383 0.136667 -384.607963 -384.601015 -384.600070 -384.639051 28.872 -1736.332463 -1747.082947 -1756.565236 -1619.956527 33879 gdb_33880 C#CC12OC1C1CC2O1 3.62274 1.505790 1.322390 0.3990 70.96 -0.2446 0.0109 0.2555 961.3754 0.112226 -420.521549 -420.514741 -420.513797 -420.552601 27.669 -1545.773668 -1554.834270 -1563.131194 -1442.490079 33880 gdb_33881 N#CC12CC1C1CC2C1 3.29249 1.530690 1.320030 4.4739 79.99 -0.2658 0.0325 0.2983 999.7481 0.151029 -364.793141 -364.786375 -364.785431 -364.824137 28.117 -1840.262386 -1852.015630 -1862.091542 -1717.091155 33881 gdb_33882 N#CC12CC1C1CC2O1 3.39811 1.540950 1.326130 5.0759 72.45 -0.2669 0.0211 0.2880 965.4658 0.126590 -400.708427 -400.701793 -400.700849 -400.739395 26.924 -1650.770356 -1660.828698 -1669.718618 -1540.696492 33882 gdb_33883 N#CC12CC1C1CN2C1 3.35961 1.589460 1.364840 5.1709 76.37 -0.2470 0.0234 0.2704 961.7652 0.139050 -380.813051 -380.806415 -380.805471 -380.843927 27.386 -1704.151919 -1715.097559 -1724.580475 -1587.282760 33883 gdb_33884 N#CC12CC1N1CC2C1 3.43509 1.535080 1.332390 3.5907 76.74 -0.2423 0.0269 0.2692 974.3869 0.139275 -380.816212 -380.809565 -380.808621 -380.847136 27.334 -1706.135475 -1717.074212 -1726.557128 -1589.296437 33884 gdb_33885 N#CC12CN1C1CC2C1 3.38020 1.566870 1.350220 4.8408 76.48 -0.2596 0.0156 0.2753 969.7943 0.138817 -380.826345 -380.819679 -380.818735 -380.857253 27.470 -1712.494024 -1723.420838 -1732.903754 -1595.644945 33885 gdb_33886 N#CC12NC1C1CC2C1 3.43815 1.516680 1.325460 3.5159 76.94 -0.2511 0.0135 0.2645 981.5206 0.139390 -380.832743 -380.826097 -380.825153 -380.863671 27.369 -1716.508826 -1727.448191 -1736.931107 -1599.672298 33886 gdb_33887 N#CC12NC1C1CC2N1 3.48773 1.521760 1.326580 2.9692 73.25 -0.2594 0.0043 0.2637 962.5578 0.127969 -396.869295 -396.862739 -396.861795 -396.900197 26.672 -1590.841364 -1600.948024 -1609.837944 -1480.365895 33887 gdb_33888 N#CC12NC1C1CC2O1 3.55134 1.525050 1.330650 3.7232 69.48 -0.2604 0.0042 0.2646 947.5580 0.114919 -416.746809 -416.740298 -416.739354 -416.777706 26.173 -1526.251235 -1535.497580 -1543.794504 -1422.510192 33888 gdb_33889 N#CC12OC1C1CC2C1 3.51568 1.509370 1.328050 4.5039 72.69 -0.2785 -0.0014 0.2771 968.1173 0.126472 -400.712589 -400.706017 -400.705072 -400.743494 26.722 -1653.382049 -1663.479296 -1672.368588 -1543.268652 33889 gdb_33890 N#CC12OC1C1CC2N1 3.56649 1.513070 1.328370 3.4535 69.01 -0.2584 -0.0112 0.2472 949.5950 0.115014 -416.747824 -416.741331 -416.740387 -416.778711 26.070 -1526.888157 -1536.145797 -1544.442721 -1423.140839 33890 gdb_33891 N#CC12OC1C1CC2O1 3.63412 1.514960 1.331810 4.1142 65.34 -0.2682 -0.0126 0.2556 934.9494 0.101944 -436.624630 -436.618185 -436.617241 -436.655508 25.560 -1461.853752 -1470.252959 -1477.956887 -1364.838350 33891 gdb_33892 C#CC12CC1C1CCC21 3.79014 1.264810 1.147450 0.9179 86.98 -0.2213 0.0358 0.2571 1126.7212 0.159528 -348.670553 -348.662850 -348.661906 -348.702354 31.621 -1911.941484 -1923.995932 -1934.664840 -1782.898024 33892 gdb_33893 C#CC12CC1C1COC21 3.94663 1.287760 1.175410 1.9792 79.80 -0.2306 0.0284 0.2590 1074.8397 0.135777 -384.593432 -384.586010 -384.585066 -384.625072 29.839 -1727.214130 -1737.667175 -1747.150091 -1611.184578 33893 gdb_33894 C#CC12CC1C1OCC21 3.97550 1.283780 1.162800 1.0090 79.38 -0.2318 0.0237 0.2555 1074.5853 0.135798 -384.593063 -384.585666 -384.584722 -384.624672 29.800 -1726.982579 -1737.451312 -1746.934228 -1610.933575 33894 gdb_33895 C#CC12CN1C1CCC21 3.90452 1.294670 1.170950 1.8321 83.27 -0.2232 0.0155 0.2386 1093.6204 0.147782 -364.706106 -364.698560 -364.697616 -364.737759 30.741 -1785.647141 -1796.910927 -1806.986839 -1662.888182 33895 gdb_33896 C#CC12CN1C1COC21 4.07163 1.315090 1.198130 0.6817 76.22 -0.2349 0.0059 0.2408 1043.3019 0.123878 -400.627287 -400.619994 -400.619050 -400.658826 29.022 -1599.854276 -1609.499089 -1618.389009 -1490.138720 33896 gdb_33897 C#CC12NC1C1CCC21 3.96059 1.276670 1.163230 1.1962 84.01 -0.2192 0.0270 0.2462 1099.7164 0.148105 -364.711372 -364.703802 -364.702858 -364.743114 30.740 -1788.951603 -1800.200329 -1810.276241 -1666.248493 33897 gdb_33898 C#CC12NC1C1COC21 4.03326 1.312490 1.184660 2.8354 76.92 -0.2265 0.0192 0.2457 1049.9460 0.124259 -400.629460 -400.622193 -400.621249 -400.660993 28.974 -1601.217853 -1610.878981 -1619.768901 -1491.498532 33898 gdb_33899 C#CC12NC1C1OCC21 4.21601 1.273590 1.169630 2.4382 76.42 -0.2271 0.0162 0.2433 1056.0728 0.124300 -400.629066 -400.621831 -400.620887 -400.660562 28.922 -1600.970614 -1610.651823 -1619.541743 -1491.228075 33899 gdb_33900 C#CC12OC1C1CCC21 4.03439 1.291570 1.174480 1.7394 79.77 -0.2418 0.0154 0.2572 1078.3275 0.135204 -384.593704 -384.586217 -384.585273 -384.625446 29.989 -1727.384812 -1737.797069 -1747.279985 -1611.419267 33900 gdb_33901 C#CC12OC1C1COC21 4.11082 1.327580 1.196070 2.8209 72.80 -0.2448 0.0062 0.2510 1029.2410 0.111402 -420.510948 -420.503773 -420.502829 -420.542468 28.196 -1539.121445 -1547.951751 -1556.248675 -1436.131530 33901 gdb_33902 C#CC12OC1C1OCC21 4.30567 1.288020 1.180780 2.6595 72.24 -0.2465 0.0042 0.2507 1035.1605 0.111433 -420.510476 -420.503334 -420.502390 -420.541952 28.140 -1538.825260 -1547.676275 -1555.973199 -1435.807735 33902 gdb_33903 N#CC12CC1C1CCC21 3.79863 1.270740 1.153060 4.5342 80.82 -0.2548 0.0150 0.2698 1098.3419 0.149523 -364.778666 -364.771372 -364.770427 -364.810275 29.310 -1831.179194 -1842.601112 -1852.676397 -1708.392625 33903 gdb_33904 N#CC12CC1C1CCN21 3.84529 1.328760 1.195190 5.2552 77.38 -0.2414 0.0020 0.2434 1055.0815 0.137735 -380.812113 -380.804988 -380.804044 -380.843567 28.400 -1703.563316 -1714.202103 -1723.685019 -1587.056857 33904 gdb_33905 N#CC12CC1C1COC21 3.96223 1.293050 1.181360 4.7457 73.75 -0.2660 0.0070 0.2731 1046.7522 0.125733 -400.700464 -400.693447 -400.692503 -400.731912 27.548 -1645.773502 -1655.591508 -1664.481428 -1536.000842 33905 gdb_33906 N#CC12CC1C1OCC21 3.97962 1.291570 1.169470 2.7772 73.37 -0.2666 0.0027 0.2694 1045.8568 0.125738 -400.700042 -400.693049 -400.692105 -400.731457 27.521 -1645.508693 -1655.341759 -1664.231679 -1535.715326 33906 gdb_33907 N#CC12CC1N1CCC21 3.94078 1.290350 1.167750 4.3984 77.56 -0.2382 0.0086 0.2468 1069.7065 0.137875 -380.813682 -380.806550 -380.805606 -380.845163 28.336 -1704.547877 -1715.182272 -1724.665188 -1588.058362 33907 gdb_33908 N#CC12CN1C1CCC21 3.91323 1.300410 1.176700 4.9017 77.13 -0.2495 -0.0059 0.2437 1066.0975 0.137598 -380.811719 -380.804556 -380.803612 -380.843194 28.552 -1703.316077 -1713.931019 -1723.413935 -1586.822796 33908 gdb_33909 N#CC12CN1C1CNC21 4.05742 1.303290 1.189880 5.2058 74.07 -0.2470 -0.0054 0.2416 1040.9694 0.126149 -396.851294 -396.844218 -396.843274 -396.882715 27.957 -1579.545575 -1589.325930 -1598.215850 -1469.395782 33909 gdb_33910 N#CC12CN1C1COC21 4.09126 1.319610 1.204070 4.3270 70.19 -0.2617 -0.0156 0.2461 1016.1705 0.113677 -416.731641 -416.724733 -416.723788 -416.762990 26.837 -1516.733179 -1525.730403 -1534.026699 -1413.275770 33910 gdb_33911 N#CC12NC1C1CCC21 3.97042 1.281670 1.168370 3.5569 77.98 -0.2485 0.0053 0.2538 1072.2057 0.137929 -380.817057 -380.809871 -380.808927 -380.848622 28.542 -1706.665720 -1717.266230 -1726.749146 -1590.228915 33911 gdb_33912 N#CC12NC1C1CNC21 4.02199 1.299160 1.175220 4.2930 75.00 -0.2313 0.0053 0.2366 1048.3623 0.126396 -396.851761 -396.844665 -396.843720 -396.883244 28.005 -1579.838621 -1589.606426 -1598.495719 -1469.727734 33912 gdb_33913 N#CC12NC1C1COC21 4.05059 1.316880 1.190000 4.3782 71.00 -0.2557 -0.0031 0.2526 1022.7861 0.114053 -416.734105 -416.727218 -416.726274 -416.765460 26.791 -1518.279361 -1527.289763 -1535.586687 -1414.825717 33913 gdb_33914 N#CC12NC1C1OCC21 4.22341 1.279810 1.175650 1.9346 70.57 -0.2555 -0.0059 0.2496 1028.1551 0.114051 -416.733656 -416.726789 -416.725845 -416.764985 26.768 -1517.997609 -1527.020561 -1535.317485 -1414.527650 33914 gdb_33915 N#CC12OC1C1CCC21 4.04444 1.296160 1.179040 4.3678 73.86 -0.2761 -0.0078 0.2683 1051.5702 0.124938 -400.697621 -400.690495 -400.689550 -400.729193 27.888 -1643.989494 -1653.739101 -1662.628394 -1534.294646 33915 gdb_33916 N#CC12OC1C1CNC21 4.11426 1.310790 1.185220 5.2746 70.89 -0.2388 -0.0078 0.2310 1028.6889 0.113453 -416.732348 -416.725318 -416.724374 -416.763827 27.325 -1517.176827 -1526.097495 -1534.394419 -1413.800995 33916 gdb_33917 N#CC12OC1C1COC21 4.13396 1.330350 1.200480 4.9300 66.97 -0.2705 -0.0175 0.2530 1003.0912 0.101124 -436.613721 -436.606907 -436.605963 -436.645066 26.096 -1455.008256 -1463.175913 -1470.879841 -1358.285901 33917 gdb_33918 N#CC12OC1C1OCC21 4.31349 1.293570 1.186050 3.0485 66.51 -0.2690 -0.0196 0.2495 1008.1331 0.101096 -436.613173 -436.606375 -436.605431 -436.644496 26.083 -1454.664381 -1462.842078 -1470.546006 -1357.928221 33918 gdb_33919 C#CC12CC1C=CCC2 3.31567 1.317420 1.125240 0.7023 87.80 -0.2246 0.0129 0.2375 1135.5848 0.160344 -348.727493 -348.719516 -348.718572 -348.759520 32.293 -1947.671847 -1959.554357 -1970.223265 -1818.770203 33919 gdb_33920 C#CC12CC1C=CCO2 3.41275 1.387380 1.179360 1.5850 80.78 -0.2205 0.0057 0.2262 1071.2638 0.135490 -384.636273 -384.628458 -384.627514 -384.668270 31.025 -1754.097243 -1764.303677 -1773.786593 -1638.291712 33920 gdb_33921 C#CC12CC1N=COC2 3.53558 1.369790 1.163860 1.4686 76.49 -0.2322 0.0046 0.2368 1051.8229 0.124964 -400.710057 -400.702387 -400.701442 -400.742109 29.627 -1651.793196 -1661.201438 -1670.090731 -1542.399552 33921 gdb_33922 C#CC12CCC=CC1N2 3.41952 1.324750 1.124660 2.1113 84.08 -0.2263 -0.0020 0.2243 1115.8399 0.148870 -364.767383 -364.759538 -364.758594 -364.799352 31.424 -1824.099010 -1835.175171 -1845.251083 -1701.538344 33922 gdb_33923 C#CC12CCC=CC1O2 3.57128 1.330220 1.128480 1.7984 80.43 -0.2404 -0.0076 0.2327 1097.1223 0.135954 -384.652180 -384.644416 -384.643471 -384.684127 30.745 -1764.079029 -1774.317466 -1783.799754 -1648.242122 33923 gdb_33924 C#CC12CN1C=NCC2 3.50095 1.358420 1.162630 2.0677 79.54 -0.2407 -0.0072 0.2335 1074.0437 0.136687 -380.813078 -380.805324 -380.804380 -380.845054 30.450 -1704.168862 -1714.412946 -1723.895862 -1587.989963 33924 gdb_33925 N#CC12CC1C=CCC2 3.30985 1.328170 1.131260 4.2632 81.90 -0.2461 -0.0026 0.2435 1107.3239 0.150266 -364.835892 -364.828303 -364.827358 -364.867741 30.058 -1867.089024 -1878.325827 -1888.401112 -1744.453057 33925 gdb_33926 N#CC12CC1C=CCN2 3.34761 1.369770 1.154240 4.5918 78.64 -0.2281 -0.0030 0.2251 1075.6433 0.138156 -380.867338 -380.859684 -380.858740 -380.899409 29.794 -1738.217500 -1748.524336 -1758.007252 -1622.098215 33926 gdb_33927 N#CC12CC1C=CCO2 3.40193 1.399690 1.185440 4.9847 75.00 -0.2448 -0.0104 0.2344 1044.1779 0.125258 -400.742468 -400.734998 -400.734054 -400.774345 28.895 -1672.131390 -1681.665134 -1690.555054 -1562.627932 33927 gdb_33928 N#CC12CC1N=COC2 3.52037 1.381480 1.169400 2.9424 70.91 -0.2577 -0.0127 0.2450 1024.7939 0.114740 -416.816062 -416.808744 -416.807800 -416.848004 27.466 -1569.708116 -1578.448061 -1586.744985 -1466.622820 33928 gdb_33929 N#CC12CCC=CC1N2 3.41633 1.334770 1.129520 5.3012 78.22 -0.2489 -0.0181 0.2308 1088.3526 0.138630 -380.874424 -380.866934 -380.865990 -380.906234 29.309 -1742.664029 -1753.073776 -1762.556692 -1626.380964 33929 gdb_33930 N#CC12CCC=CC1O2 3.56020 1.340180 1.133950 4.4078 74.74 -0.2627 -0.0252 0.2375 1069.8831 0.125654 -400.757351 -400.749932 -400.748988 -400.789144 28.673 -1681.470606 -1691.036354 -1699.926274 -1571.914438 33930 gdb_33931 N#CC12CN1C=NCC2 3.49469 1.368860 1.168490 3.5993 73.89 -0.2582 -0.0239 0.2343 1046.9500 0.126389 -396.918567 -396.911162 -396.910218 -396.950383 28.376 -1621.759987 -1631.333892 -1640.223812 -1511.858061 33931 gdb_33932 C#CC12CC1CC1CC21 3.10546 1.405990 1.223750 0.9179 85.42 -0.2292 0.0488 0.2780 1088.9002 0.160122 -348.703367 -348.695681 -348.694737 -348.735092 31.729 -1932.532565 -1944.597680 -1955.266588 -1803.441413 33932 gdb_33933 C#CC12CC1CC1CN21 3.15107 1.459750 1.264500 2.0941 82.07 -0.2347 0.0453 0.2800 1049.9781 0.148153 -364.736239 -364.728708 -364.727764 -364.767833 30.839 -1804.555869 -1815.829068 -1825.904980 -1681.759888 33933 gdb_33934 C#CC12CC1CC1NC21 3.20457 1.410790 1.243250 1.5568 82.28 -0.2296 0.0499 0.2794 1060.8361 0.148833 -364.749169 -364.741674 -364.740730 -364.780739 30.803 -1812.669561 -1823.965350 -1834.041262 -1689.858519 33934 gdb_33935 C#CC12CC1CC1OC21 3.26987 1.414560 1.253710 1.6286 78.25 -0.2378 0.0413 0.2791 1039.2209 0.136084 -384.634108 -384.626712 -384.625768 -384.665640 30.002 -1752.738686 -1763.208046 -1772.690962 -1636.641363 33935 gdb_33936 C#CC12CC1OC1CC21 3.28978 1.427560 1.244860 0.7930 78.20 -0.2334 0.0446 0.2781 1039.4321 0.135650 -384.618360 -384.610913 -384.609968 -384.649907 30.362 -1742.856674 -1753.294031 -1762.776320 -1626.768764 33936 gdb_33937 C#CC12CN1CC1CC21 3.16658 1.445700 1.246790 1.7552 81.82 -0.2254 0.0336 0.2591 1057.2877 0.148267 -364.737465 -364.729928 -364.728984 -364.769097 30.790 -1805.325195 -1816.594629 -1826.670541 -1682.553059 33937 gdb_33938 C#CC12CN1CC1NC21 3.26762 1.449710 1.268600 2.3692 78.75 -0.2280 0.0342 0.2621 1029.1092 0.136924 -380.782513 -380.775166 -380.774221 -380.813987 29.879 -1684.989049 -1695.488530 -1704.970818 -1568.495141 33938 gdb_33939 C#CC12CN1CC1OC21 3.33248 1.453780 1.280450 1.0083 74.79 -0.2333 0.0256 0.2589 1007.3896 0.124173 -400.666587 -400.659349 -400.658405 -400.698013 29.056 -1624.515379 -1634.194706 -1643.084626 -1514.728915 33939 gdb_33940 C#CC12NC1CC1CC21 3.26055 1.418690 1.231020 1.1927 82.49 -0.2291 0.0334 0.2625 1063.1123 0.148911 -364.749015 -364.741554 -364.740610 -364.780541 30.701 -1812.572924 -1823.890049 -1833.965961 -1689.734272 33940 gdb_33941 C#CC12NC1CC1NC21 3.31608 1.424780 1.234210 2.2082 79.39 -0.2251 0.0312 0.2563 1043.3203 0.137158 -380.784814 -380.777435 -380.776491 -380.816325 30.018 -1686.432948 -1696.912348 -1706.395264 -1569.962257 33941 gdb_33942 C#CC12NC1CC1OC21 3.38483 1.428860 1.244860 2.8916 75.32 -0.2357 0.0226 0.2583 1021.6695 0.124452 -400.669609 -400.662335 -400.661391 -400.701079 29.186 -1626.411712 -1636.068448 -1644.958368 -1516.652857 33942 gdb_33943 C#CC12NC1CN1CC21 3.39653 1.424220 1.242960 1.8619 78.97 -0.2280 0.0242 0.2522 1036.7908 0.137193 -380.783988 -380.776669 -380.775725 -380.815436 29.727 -1685.914625 -1696.431676 -1705.914592 -1569.404402 33943 gdb_33944 C#CC12OC1CC1CC21 3.34153 1.430790 1.235160 1.9039 78.37 -0.2518 0.0205 0.2723 1044.4668 0.135976 -384.632287 -384.624914 -384.623969 -384.663790 29.972 -1751.595992 -1762.079785 -1771.562073 -1635.480472 33944 gdb_33945 C#CC12OC1CC1NC21 3.40534 1.435640 1.236940 3.1755 75.22 -0.2452 0.0182 0.2634 1025.5174 0.124329 -400.667762 -400.660492 -400.659548 -400.699230 29.216 -1625.252703 -1634.911949 -1643.801869 -1515.492593 33945 gdb_33946 C#CC12OC1CC1OC21 3.47582 1.439660 1.246460 3.1987 71.19 -0.2575 0.0086 0.2661 1004.5826 0.111556 -420.551283 -420.544105 -420.543161 -420.582724 28.428 -1564.432020 -1573.260444 -1581.557368 -1461.392532 33946 gdb_33947 C#CC12OC1CN1CC21 3.48504 1.435400 1.247160 0.9316 74.97 -0.2326 0.0108 0.2433 1018.3986 0.124265 -400.666486 -400.659266 -400.658322 -400.697895 28.972 -1624.452001 -1634.142623 -1643.032543 -1514.654869 33947 gdb_33948 N#CC12CC1CC1CC21 3.11012 1.416120 1.231510 4.4321 79.62 -0.2628 0.0293 0.2921 1060.8684 0.150093 -364.811956 -364.804676 -364.803732 -364.843484 29.442 -1852.068968 -1863.499672 -1873.575584 -1729.231571 33948 gdb_33949 N#CC12CC1CC1CN21 3.15040 1.472380 1.273740 5.4577 76.29 -0.2555 0.0254 0.2809 1022.0747 0.138080 -380.843949 -380.836815 -380.835871 -380.875345 28.606 -1723.540692 -1734.173832 -1743.656748 -1606.997838 33949 gdb_33950 N#CC12CC1CC1NC21 3.21217 1.420920 1.251160 4.3568 76.53 -0.2563 0.0304 0.2867 1032.7208 0.138765 -380.857735 -380.850647 -380.849703 -380.889107 28.522 -1732.191531 -1742.853537 -1752.336453 -1615.633617 33950 gdb_33951 N#CC12CC1CC1OC21 3.27766 1.424330 1.261160 3.8538 72.57 -0.2747 0.0211 0.2958 1011.5503 0.125972 -400.741552 -400.734551 -400.733607 -400.772894 27.758 -1671.556592 -1681.384638 -1690.274558 -1561.717416 33951 gdb_33952 N#CC12CC1CN1CC21 3.23751 1.423780 1.243210 4.0942 76.12 -0.2424 0.0185 0.2610 1034.2559 0.138315 -380.846238 -380.839085 -380.838141 -380.877690 28.525 -1724.977060 -1735.598278 -1745.081194 -1608.469347 33952 gdb_33953 N#CC12CC1OC1CC21 3.29136 1.438740 1.253500 3.4934 72.64 -0.2583 0.0243 0.2825 1011.4692 0.125535 -400.725721 -400.718672 -400.717728 -400.757073 28.113 -1661.622497 -1671.420422 -1680.310342 -1551.789596 33953 gdb_33954 N#CC12CN1CC1CC21 3.17091 1.455370 1.255540 4.9841 76.08 -0.2488 0.0131 0.2619 1029.8375 0.138089 -380.844231 -380.837071 -380.836127 -380.875674 28.626 -1723.717650 -1734.334475 -1743.817391 -1607.204289 33954 gdb_33955 N#CC12CN1CC1NC21 3.27458 1.459540 1.277790 4.9604 73.04 -0.2515 0.0135 0.2650 1001.4950 0.126712 -396.889182 -396.882210 -396.881265 -396.920473 27.722 -1603.320636 -1613.166252 -1622.055544 -1493.089267 33955 gdb_33956 N#CC12CN1CC1OC21 3.34023 1.462870 1.289070 3.8842 69.16 -0.2563 0.0042 0.2606 980.3079 0.113921 -416.772052 -416.765179 -416.764235 -416.803299 26.931 -1542.091445 -1551.110632 -1559.407556 -1438.570030 33956 gdb_33957 N#CC12NC1CC1CC21 3.26100 1.429000 1.239550 3.4151 76.79 -0.2585 0.0121 0.2706 1035.3090 0.138677 -380.855344 -380.848257 -380.847313 -380.886696 28.537 -1730.691157 -1741.353790 -1750.836706 -1614.120693 33957 gdb_33958 N#CC12NC1CC1NC21 3.31912 1.435220 1.243230 3.5748 73.72 -0.2481 0.0099 0.2580 1015.2944 0.126936 -396.891047 -396.884051 -396.883107 -396.922370 27.839 -1604.490940 -1614.321496 -1623.211416 -1494.279652 33958 gdb_33959 N#CC12NC1CC1OC21 3.38901 1.438680 1.253360 3.4911 69.72 -0.2664 0.0004 0.2668 994.1194 0.114204 -416.774718 -416.767823 -416.766879 -416.806001 27.027 -1543.764384 -1552.769765 -1561.066689 -1440.265559 33959 gdb_33960 N#CC12NC1CN1CC21 3.39927 1.433660 1.251460 2.8743 73.36 -0.2442 0.0022 0.2465 1009.3584 0.126878 -396.889033 -396.882075 -396.881131 -396.920309 27.615 -1603.227137 -1613.081538 -1621.971458 -1492.986356 33960 gdb_33961 N#CC12OC1CC1CC21 3.34391 1.439980 1.242310 4.4496 72.73 -0.2837 -0.0018 0.2819 1017.5414 0.125662 -400.737043 -400.730024 -400.729080 -400.768379 27.891 -1668.727154 -1678.543904 -1687.433824 -1558.884213 33961 gdb_33962 N#CC12OC1CC1NC21 3.40983 1.445000 1.244720 4.9172 69.62 -0.2627 -0.0043 0.2584 998.3073 0.114019 -416.772398 -416.765486 -416.764542 -416.803691 27.131 -1542.308563 -1551.303277 -1559.600201 -1438.816014 33962 gdb_33963 N#CC12OC1CC1OC21 3.48224 1.448360 1.253830 4.4857 65.66 -0.2873 -0.0147 0.2726 977.8027 0.101244 -436.654689 -436.647871 -436.646927 -436.685949 26.343 -1480.716045 -1488.881192 -1496.585120 -1383.940352 33963 gdb_33964 N#CC12OC1CN1CC21 3.48885 1.443830 1.254350 3.2820 69.42 -0.2503 -0.0122 0.2381 991.8248 0.113869 -416.769876 -416.762995 -416.762051 -416.801125 26.946 -1540.725985 -1549.740152 -1558.037076 -1437.205826 33964 gdb_33965 C#CC12CC1CC21CC1 2.28691 1.711450 1.202860 0.7049 87.48 -0.2271 0.0374 0.2645 1094.3191 0.158405 -348.680244 -348.671989 -348.671045 -348.712685 33.076 -1918.022674 -1929.730737 -1940.399645 -1789.380819 33965 gdb_33966 C#CC12CC1CC21CN1 2.27129 1.777570 1.217250 1.4393 83.95 -0.2278 0.0290 0.2568 1063.8280 0.147276 -364.722909 -364.714827 -364.713883 -364.755246 32.084 -1796.191174 -1807.118616 -1817.194528 -1673.861432 33966 gdb_33967 C#CC12CC1CC21CO1 2.33093 1.741530 1.207990 2.0179 80.32 -0.2351 0.0329 0.2680 1055.3741 0.134380 -384.603539 -384.595536 -384.594592 -384.635875 31.405 -1733.556363 -1743.644826 -1753.127742 -1617.963558 33967 gdb_33968 C#CC12CC1OC21CC1 2.43300 1.694490 1.204110 0.9323 80.06 -0.2324 0.0300 0.2624 1056.9961 0.133879 -384.594829 -384.586801 -384.585857 -384.627098 31.788 -1728.090760 -1738.163534 -1747.646450 -1612.455912 33968 gdb_33969 C#CC12CN1CC21CC1 2.31103 1.744620 1.210290 1.6623 83.65 -0.2285 0.0169 0.2454 1070.8887 0.146712 -364.715046 -364.706940 -364.705996 -364.747396 32.125 -1791.257071 -1802.169452 -1812.245364 -1668.935487 33969 gdb_33970 C#CC12CN1CC21CN1 2.29357 1.812840 1.226120 2.1670 80.21 -0.2283 0.0093 0.2376 1040.3149 0.135560 -380.757006 -380.749081 -380.748137 -380.789240 31.130 -1668.983177 -1679.119958 -1688.602874 -1552.966176 33970 gdb_33971 C#CC12CN1CC21CO1 2.35767 1.774300 1.217640 2.5064 76.69 -0.2376 0.0118 0.2494 1031.4983 0.122664 -400.637201 -400.629356 -400.628412 -400.669425 30.448 -1606.075400 -1615.373828 -1624.263748 -1496.789688 33971 gdb_33972 C#CC12NC1CC21CC1 2.34234 1.709570 1.199930 1.3443 84.30 -0.2212 0.0285 0.2497 1076.6456 0.146884 -364.717185 -364.709044 -364.708099 -364.749584 32.318 -1792.599313 -1803.489731 -1813.565016 -1670.308476 33972 gdb_33973 C#CC12NC1CC21CN1 2.33225 1.764550 1.212750 1.8149 80.75 -0.2281 0.0204 0.2485 1047.4559 0.135739 -380.759027 -380.751059 -380.750115 -380.791320 31.341 -1670.251373 -1680.361170 -1689.844086 -1554.271395 33973 gdb_33974 C#CC12NC1CC21CO1 2.39573 1.728500 1.204640 1.4099 77.07 -0.2306 0.0236 0.2542 1038.5220 0.122852 -400.640101 -400.632211 -400.631266 -400.672384 30.670 -1607.895176 -1617.165367 -1626.054659 -1498.646487 33974 gdb_33975 C#CC12OC1CC21CC1 2.35622 1.728890 1.202420 1.8895 79.99 -0.2423 0.0179 0.2602 1058.9643 0.134042 -384.598884 -384.590845 -384.589901 -384.631248 31.563 -1730.635309 -1740.701181 -1750.184097 -1615.060074 33975 gdb_33976 C#CC12OC1CC21CN1 2.35099 1.779240 1.214600 1.0374 76.47 -0.2479 0.0092 0.2571 1030.3963 0.122879 -400.640176 -400.632309 -400.631365 -400.672436 30.586 -1607.942239 -1617.226862 -1626.116782 -1498.679117 33976 gdb_33977 C#CC12OC1CC21CO1 2.41392 1.742630 1.206540 0.6445 72.87 -0.2507 0.0104 0.2611 1021.6354 0.109995 -420.520684 -420.512897 -420.511953 -420.552930 29.912 -1545.230872 -1553.677143 -1561.974067 -1442.696529 33977 gdb_33978 N#CC12CC1CC21CC1 2.30034 1.716640 1.209330 4.2149 81.58 -0.2602 0.0167 0.2770 1069.3814 0.148347 -364.787943 -364.780070 -364.779126 -364.820246 30.811 -1837.000595 -1848.059186 -1858.135098 -1714.649517 33978 gdb_33979 N#CC12CC1CC21CN1 2.28914 1.775390 1.221910 3.8082 78.08 -0.2496 0.0080 0.2576 1040.7123 0.137145 -380.829304 -380.821600 -380.820656 -380.861501 29.863 -1714.350823 -1724.626283 -1734.109199 -1598.310604 33979 gdb_33980 N#CC12CC1CC21CO1 2.34832 1.746380 1.214440 5.1634 74.50 -0.2707 0.0111 0.2819 1030.4587 0.124345 -400.710009 -400.702404 -400.701460 -400.742160 29.140 -1651.763075 -1661.212106 -1670.102026 -1542.431555 33980 gdb_33981 N#CC12CC1NC21CC1 2.36774 1.716380 1.210020 3.2795 78.24 -0.2364 0.0128 0.2492 1048.0015 0.136664 -380.820794 -380.813028 -380.812084 -380.852998 30.320 -1709.010721 -1719.247276 -1728.730192 -1592.974895 33981 gdb_33982 N#CC12CC1OC21CC1 2.44869 1.699240 1.210450 2.8848 74.51 -0.2545 0.0077 0.2622 1032.0585 0.123725 -400.701009 -400.693363 -400.692419 -400.733121 29.565 -1646.115494 -1655.538797 -1664.428717 -1536.759501 33982 gdb_33983 N#CC12CN1CC21CC1 2.32468 1.750260 1.216970 4.5018 77.81 -0.2537 -0.0046 0.2491 1046.4021 0.136501 -380.820230 -380.812486 -380.811541 -380.852438 29.978 -1708.656806 -1718.907166 -1728.389454 -1592.623490 33983 gdb_33984 N#CC12CN1CC21CN1 2.31263 1.810310 1.230980 4.1216 74.40 -0.2497 -0.0125 0.2372 1017.6370 0.125259 -396.860899 -396.853321 -396.852377 -396.893003 29.040 -1585.572798 -1595.038144 -1603.928064 -1475.851595 33984 gdb_33985 N#CC12CN1CC21CO1 2.37526 1.779460 1.224510 5.4196 70.90 -0.2649 -0.0107 0.2542 1007.0238 0.112459 -416.741031 -416.733556 -416.732612 -416.773081 28.309 -1522.625488 -1531.266915 -1539.563839 -1419.607963 33985 gdb_33986 N#CC12NC1CC21CC1 2.35872 1.711800 1.206260 3.3609 78.58 -0.2496 0.0072 0.2568 1052.2395 0.136753 -380.822541 -380.814786 -380.813842 -380.854771 30.091 -1710.106980 -1720.350436 -1729.833353 -1594.087468 33986 gdb_33987 N#CC12NC1CC21CN1 2.35395 1.758700 1.217060 2.6323 75.07 -0.2542 -0.0014 0.2527 1024.9373 0.125434 -396.863208 -396.855601 -396.854656 -396.895367 29.204 -1587.021717 -1596.468865 -1605.358157 -1477.335026 33987 gdb_33988 N#CC12NC1CC21CO1 2.41504 1.731310 1.211280 3.9628 71.39 -0.2610 0.0012 0.2622 1013.9539 0.112700 -416.744174 -416.736676 -416.735732 -416.776264 28.458 -1524.597749 -1533.224743 -1541.521667 -1421.605324 33988 gdb_33989 N#CC12OC1CC21CC1 2.37223 1.730880 1.208080 4.2184 74.38 -0.2746 -0.0047 0.2699 1035.1527 0.123794 -400.702577 -400.694898 -400.693954 -400.734792 29.439 -1647.099428 -1656.502023 -1665.391943 -1537.808068 33989 gdb_33990 N#CC12OC1CC21CN1 2.37136 1.774590 1.218500 2.9237 70.91 -0.2646 -0.0137 0.2509 1008.2331 0.112488 -416.742634 -416.735106 -416.734162 -416.774764 28.544 -1523.631385 -1532.239554 -1540.536478 -1420.664061 33990 gdb_33991 N#CC12OC1CC21CO1 2.43413 1.744330 1.212120 4.2708 67.29 -0.2817 -0.0132 0.2685 997.8417 0.099716 -436.622942 -436.615517 -436.614572 -436.655021 27.807 -1460.794516 -1468.578765 -1476.282066 -1364.532753 33991 gdb_33992 C#CC12CC1CC=CC2 3.28142 1.321540 1.113380 0.8038 87.29 -0.2346 0.0239 0.2586 1141.2866 0.160032 -348.728030 -348.719959 -348.719015 -348.760298 32.307 -1948.008819 -1959.832344 -1970.501252 -1819.258405 33992 gdb_33993 C#CC12CC1CN=CO2 3.38088 1.398220 1.185140 1.8819 76.12 -0.2429 0.0200 0.2628 1051.2194 0.124453 -400.706355 -400.698671 -400.697727 -400.738566 29.683 -1649.470157 -1658.869615 -1667.759535 -1540.176287 33993 gdb_33994 C#CC12CC1OC=NC2 3.42833 1.375850 1.161340 1.5573 75.73 -0.2430 0.0168 0.2597 1056.2279 0.124719 -400.708120 -400.700439 -400.699495 -400.740268 29.698 -1650.577711 -1659.979051 -1668.868971 -1541.244308 33994 gdb_33995 C#CC12CC=CCC1N2 3.40435 1.329680 1.112960 2.1058 83.51 -0.2378 0.0135 0.2513 1120.3622 0.148700 -364.769509 -364.761602 -364.760658 -364.801670 31.361 -1825.433094 -1836.470349 -1846.546261 -1702.992910 33995 gdb_33996 C#CC12CC=CCC1O2 3.48121 1.339880 1.108660 1.7848 79.93 -0.2473 0.0183 0.2656 1107.2752 0.135678 -384.653996 -384.646152 -384.645208 -384.686166 30.738 -1765.218585 -1775.406821 -1784.889737 -1649.521613 33996 gdb_33997 C#CC12CN1CC=CC2 3.35836 1.360730 1.143630 1.5912 83.81 -0.2303 0.0163 0.2467 1104.2706 0.147913 -364.758622 -364.750662 -364.749718 -364.790852 31.513 -1818.601403 -1829.605401 -1839.681313 -1696.204518 33997 gdb_33998 N#CC12CC1CC=CC2 3.27353 1.332990 1.120080 4.3048 81.55 -0.2559 0.0099 0.2658 1112.5577 0.149979 -364.836700 -364.829019 -364.828075 -364.868793 30.063 -1867.596051 -1878.775124 -1888.851036 -1745.113197 33998 gdb_33999 N#CC12CC1CN=CO2 3.36652 1.412020 1.192650 3.2184 70.54 -0.2689 0.0012 0.2701 1023.7235 0.114136 -416.810890 -416.803558 -416.802613 -416.842960 27.602 -1566.462639 -1575.193800 -1583.490096 -1463.457665 33999 gdb_34000 N#CC12CC1OC=NC2 3.40865 1.389120 1.169180 3.1217 70.30 -0.2687 0.0001 0.2688 1028.3689 0.114502 -416.814439 -416.807127 -416.806183 -416.846431 27.525 -1568.689669 -1577.433379 -1585.730303 -1465.635748 34000 gdb_34001 N#CC12CC=CCC1N2 3.39997 1.340160 1.118530 5.2443 77.83 -0.2633 -0.0010 0.2623 1092.4218 0.138434 -380.876719 -380.869163 -380.868219 -380.908728 29.263 -1744.104162 -1754.472493 -1763.955409 -1627.945971 34001 gdb_34002 N#CC12CC=CCC1O2 3.46868 1.350910 1.115210 4.2419 74.40 -0.2632 -0.0001 0.2631 1079.3534 0.125387 -400.759214 -400.751724 -400.750780 -400.791213 28.664 -1682.639656 -1692.160850 -1701.050770 -1573.212754 34002 gdb_34003 N#CC12CN1CC=CC2 3.35204 1.371850 1.151160 4.9302 78.08 -0.2529 0.0013 0.2541 1076.0204 0.137740 -380.865842 -380.858249 -380.857305 -380.897901 29.373 -1737.278747 -1747.623860 -1757.106776 -1621.151931 34003 gdb_34004 C#CC12CC1CCC=C2 2.93964 1.371390 1.156230 1.0746 88.04 -0.2270 0.0128 0.2397 1133.6796 0.160103 -348.723880 -348.715780 -348.714836 -348.756222 32.389 -1945.404657 -1957.209984 -1967.878892 -1816.700678 34004 gdb_34005 C#CC12CC1COC=N2 3.56415 1.362230 1.169790 2.3980 76.22 -0.2312 0.0092 0.2404 1055.4385 0.124647 -400.707562 -400.699906 -400.698962 -400.739603 29.682 -1650.227561 -1659.644588 -1668.534508 -1540.827014 34005 gdb_34006 C#CC12CC1OCC=C2 3.10741 1.406740 1.182940 0.7549 80.94 -0.2319 0.0022 0.2340 1076.0350 0.135592 -384.638469 -384.630576 -384.629632 -384.670651 31.020 -1755.475253 -1765.632741 -1775.115657 -1639.785811 34006 gdb_34007 C#CC12CN1CCC=C2 2.94012 1.439000 1.202340 1.6131 84.59 -0.2243 0.0053 0.2296 1089.4008 0.148008 -364.755169 -364.747233 -364.746289 -364.787355 31.500 -1816.434615 -1827.453673 -1837.529585 -1694.010119 34007 gdb_34008 C#CC12NC1CCC=C2 3.07925 1.369100 1.145690 1.3145 84.81 -0.2319 0.0025 0.2344 1117.5273 0.148674 -364.765418 -364.757449 -364.756505 -364.797713 31.546 -1822.865954 -1833.864305 -1843.940217 -1700.509857 34008 gdb_34009 C#CC12OC1CCC=C2 3.58895 1.335360 1.113100 1.8975 80.60 -0.2419 -0.0111 0.2308 1105.8506 0.135792 -384.652158 -384.644363 -384.643419 -384.684158 30.801 -1764.065223 -1774.284208 -1783.767124 -1648.261575 34009 gdb_34010 N#CC12CC1CCC=C2 2.94129 1.383410 1.163600 4.5754 82.19 -0.2526 -0.0053 0.2473 1105.2649 0.150025 -364.832528 -364.824826 -364.823881 -364.864682 30.131 -1864.978083 -1876.143978 -1886.219263 -1742.533507 34010 gdb_34011 N#CC12CC1COC=N2 3.56505 1.374490 1.176120 5.0253 70.60 -0.2580 -0.0096 0.2484 1027.1517 0.114478 -416.814588 -416.807315 -416.806371 -416.846434 27.500 -1568.783168 -1577.551351 -1585.848275 -1465.637631 34011 gdb_34012 N#CC12CC1NCC=C2 3.46892 1.334390 1.132590 4.2506 79.21 -0.2264 -0.0049 0.2216 1085.2980 0.138806 -380.872571 -380.865110 -380.864166 -380.904280 29.579 -1741.501255 -1751.929199 -1761.412115 -1625.154811 34012 gdb_34013 N#CC12CC1OCC=C2 3.10686 1.420330 1.190390 3.6354 75.29 -0.2582 -0.0164 0.2417 1047.9304 0.125468 -400.745921 -400.738425 -400.737480 -400.777901 28.788 -1674.298178 -1683.815607 -1692.704900 -1564.859354 34013 gdb_34014 N#CC12CN1CCC=C2 2.94231 1.451130 1.210380 5.0712 78.80 -0.2463 -0.0134 0.2329 1061.9037 0.137869 -380.862377 -380.854825 -380.853881 -380.894368 29.322 -1735.104428 -1745.475269 -1754.958185 -1618.934942 34014 gdb_34015 N#CC12NC1CCC=C2 3.07477 1.381730 1.154210 3.6487 79.03 -0.2587 -0.0169 0.2418 1088.8991 0.138463 -380.871950 -380.864362 -380.863418 -380.904063 29.371 -1741.111572 -1751.459823 -1760.942739 -1625.018642 34015 gdb_34016 N#CC12OC1CCC=C2 3.58100 1.345890 1.119180 4.7781 74.88 -0.2638 -0.0310 0.2329 1077.7778 0.125543 -400.757294 -400.749873 -400.748929 -400.789102 28.677 -1681.434838 -1690.999331 -1699.889251 -1571.888082 34016 gdb_34017 C#CC12CC1CCCC2 2.96844 1.279160 1.104180 1.0067 88.86 -0.2345 0.0551 0.2896 1196.9906 0.184099 -349.931591 -349.923233 -349.922289 -349.964089 33.790 -2075.402559 -2088.823094 -2100.677994 -1933.425510 34017 gdb_34018 C#CC12CC1CCCO2 3.03382 1.346610 1.160320 1.9101 81.83 -0.2227 0.0420 0.2647 1130.4721 0.159450 -385.842933 -385.834767 -385.833823 -385.875368 32.485 -1883.435633 -1895.198917 -1905.867825 -1754.533989 34018 gdb_34019 C#CC12CC1CCOC2 3.10864 1.313450 1.135470 1.1673 82.14 -0.2402 0.0482 0.2883 1136.3842 0.160300 -385.850268 -385.842190 -385.841245 -385.882613 32.062 -1888.038412 -1899.856916 -1910.525197 -1759.080292 34019 gdb_34020 C#CC12CC1COCC2 3.13385 1.289060 1.125320 1.0955 81.77 -0.2418 0.0463 0.2881 1143.1422 0.160092 -385.847153 -385.839059 -385.838114 -385.879495 32.141 -1886.083721 -1897.892185 -1908.560466 -1757.123719 34020 gdb_34021 C#CC12CC1COCO2 3.20034 1.362430 1.184530 1.9707 74.44 -0.2351 0.0350 0.2701 1076.6742 0.135796 -421.764070 -421.756246 -421.755302 -421.796282 30.593 -1697.615158 -1707.815317 -1717.298233 -1581.688518 34021 gdb_34022 C#CC12CC1OCCC2 3.05653 1.325590 1.141180 1.1392 81.89 -0.2388 0.0503 0.2891 1133.8970 0.159692 -385.847922 -385.839761 -385.838816 -385.880319 32.413 -1886.566275 -1898.332697 -1909.000977 -1757.640786 34022 gdb_34023 C#CC12CC1OCCN2 3.11635 1.360590 1.168100 1.1883 78.61 -0.2159 0.0424 0.2583 1099.7855 0.148007 -401.881991 -401.873908 -401.872964 -401.914361 31.947 -1759.340708 -1770.266895 -1780.342807 -1636.775650 34023 gdb_34024 C#CC12CC1OCCO2 3.10921 1.396550 1.199420 0.6803 75.03 -0.2289 0.0294 0.2584 1069.1437 0.135065 -421.757454 -421.749475 -421.748531 -421.789888 31.045 -1693.463558 -1703.566453 -1713.049369 -1577.676225 34024 gdb_34025 C#CC12CC1OCOC2 3.21120 1.358240 1.170460 1.0410 74.63 -0.2467 0.0396 0.2863 1075.7804 0.136174 -421.771959 -421.764156 -421.763212 -421.804087 30.511 -1702.565576 -1712.778913 -1722.261829 -1586.586225 34025 gdb_34026 C#CC12CCCCC1N2 3.12059 1.298080 1.081610 2.3393 85.21 -0.2346 0.0434 0.2780 1178.7936 0.172642 -365.972937 -365.964734 -365.963789 -366.005373 32.871 -1952.743375 -1965.371993 -1976.633270 -1817.104794 34026 gdb_34027 C#CC12CCCCC1O2 3.27038 1.302730 1.079380 1.8490 81.69 -0.2537 0.0272 0.2810 1161.6596 0.159742 -385.860602 -385.852461 -385.851516 -385.893028 32.216 -1894.523090 -1906.302061 -1916.970342 -1765.615798 34027 gdb_34028 C#CC12CCOCC1N2 3.36852 1.309020 1.101170 1.8715 78.16 -0.2414 0.0373 0.2787 1121.9104 0.148902 -401.891099 -401.883205 -401.882261 -401.923319 31.072 -1765.056060 -1776.100846 -1786.176758 -1642.396876 34028 gdb_34029 C#CC12CCOCC1O2 3.44305 1.312510 1.099520 2.2671 74.73 -0.2566 0.0192 0.2757 1108.7158 0.135648 -421.773938 -421.766067 -421.765123 -421.806191 30.560 -1703.807417 -1713.978083 -1723.460999 -1587.906504 34029 gdb_34030 C#CC12CN1CCCC2 2.99853 1.321980 1.137980 1.8519 85.53 -0.2232 0.0425 0.2658 1158.4835 0.171913 -365.962325 -365.954064 -365.953120 -365.994810 33.005 -1946.084249 -1958.676472 -1969.938376 -1810.476417 34030 gdb_34031 C#CC12CN1CCOC2 3.14867 1.354790 1.167390 0.6118 78.79 -0.2290 0.0338 0.2628 1099.8676 0.148156 -401.880088 -401.872122 -401.871178 -401.912402 31.233 -1758.146559 -1769.146164 -1779.222076 -1635.546360 34031 gdb_34032 C#CC12COCCC1N2 3.24395 1.316840 1.131680 2.1017 78.40 -0.2404 0.0374 0.2778 1116.8002 0.149010 -401.891972 -401.884064 -401.883120 -401.924206 31.085 -1765.603876 -1776.639876 -1786.715788 -1642.953476 34032 gdb_34033 C#CC12COCCC1O2 3.37931 1.340390 1.106920 1.0987 74.98 -0.2537 0.0188 0.2725 1103.9062 0.135731 -421.775050 -421.767160 -421.766216 -421.807304 30.625 -1704.505207 -1714.663950 -1724.146866 -1588.604922 34033 gdb_34034 N#CC12CC1CCCC2 2.96144 1.290280 1.110930 4.5110 83.10 -0.2744 0.0366 0.3110 1167.9080 0.174032 -366.040645 -366.032669 -366.031725 -366.072983 31.553 -1995.230754 -2008.001817 -2019.263721 -1859.530678 34034 gdb_34035 N#CC12CC1CCCN2 3.00014 1.328190 1.140950 4.8438 79.84 -0.2293 0.0334 0.2627 1132.2180 0.162191 -382.074843 -382.066896 -382.065952 -382.107247 31.181 -1868.086135 -1879.986216 -1890.655124 -1738.804849 34035 gdb_34036 N#CC12CC1CCCO2 3.01678 1.360640 1.169130 5.2445 76.19 -0.2496 0.0222 0.2718 1101.8796 0.149260 -401.949924 -401.942108 -401.941164 -401.982254 30.336 -1801.969277 -1813.063009 -1823.138921 -1679.379119 34036 gdb_34037 N#CC12CC1CCOC2 3.10463 1.323500 1.142360 3.8350 76.48 -0.2692 0.0285 0.2978 1107.9131 0.150187 -401.958058 -401.950359 -401.949414 -401.990234 29.857 -1807.073435 -1818.240585 -1828.315870 -1684.386641 34037 gdb_34038 N#CC12CC1COCC2 3.12843 1.300460 1.132260 3.9565 76.11 -0.2680 0.0270 0.2950 1114.2292 0.150002 -401.955174 -401.947466 -401.946522 -401.987333 29.919 -1805.263699 -1816.425202 -1826.501114 -1682.566237 34038 gdb_34039 N#CC12CC1COCO2 3.18031 1.377970 1.194360 4.8258 68.92 -0.2640 0.0147 0.2787 1048.0541 0.125541 -437.869841 -437.862357 -437.861413 -437.901962 28.484 -1615.383241 -1624.907573 -1633.797493 -1505.776871 34039 gdb_34040 N#CC12CC1NCCN2 3.02162 1.361840 1.169440 4.4390 76.89 -0.2295 0.0308 0.2604 1095.6637 0.150554 -398.110996 -398.103085 -398.102140 -398.143415 30.825 -1742.168297 -1753.201788 -1763.277072 -1619.273797 34040 gdb_34041 N#CC12CC1NCCO2 3.01991 1.399870 1.201260 4.9059 73.25 -0.2382 0.0173 0.2555 1064.5876 0.137545 -417.985602 -417.977784 -417.976840 -418.018157 29.962 -1675.753372 -1685.956668 -1695.439584 -1559.681777 34041 gdb_34042 N#CC12CC1OCCC2 3.04491 1.338920 1.148760 3.8779 76.35 -0.2652 0.0308 0.2960 1105.1103 0.149611 -401.955898 -401.948123 -401.947179 -401.988122 30.183 -1805.718016 -1816.837475 -1826.913387 -1683.061342 34042 gdb_34043 N#CC12CC1OCCN2 3.07729 1.379250 1.180650 4.1700 73.09 -0.2376 0.0235 0.2611 1070.0839 0.137815 -417.989547 -417.981798 -417.980854 -418.021875 29.801 -1678.228895 -1688.475489 -1697.958405 -1562.014856 34043 gdb_34044 N#CC12CC1OCCO2 3.07734 1.415630 1.211240 4.0980 69.59 -0.2549 0.0090 0.2639 1040.1799 0.124786 -437.863284 -437.855623 -437.854678 -437.895759 28.934 -1611.268664 -1620.681927 -1629.571220 -1501.884433 34044 gdb_34045 N#CC12CC1OCOC2 3.20334 1.370240 1.178280 2.5473 69.24 -0.2764 0.0189 0.2953 1047.5745 0.125997 -437.878468 -437.871038 -437.870094 -437.910428 28.333 -1620.796761 -1630.354978 -1639.244898 -1511.089363 34045 gdb_34046 N#CC12CCCCC1N2 3.12061 1.307720 1.086510 5.5173 79.54 -0.2627 0.0232 0.2859 1150.5904 0.162477 -382.080708 -382.072877 -382.071932 -382.112965 30.714 -1871.766476 -1883.739347 -1894.407628 -1742.392945 34046 gdb_34047 N#CC12CCCCC1O2 3.26085 1.312790 1.085370 4.5179 76.14 -0.2906 0.0057 0.2963 1133.3999 0.149495 -401.966365 -401.958590 -401.957646 -401.998602 30.116 -1812.286153 -1823.405612 -1833.481524 -1689.637636 34047 gdb_34048 N#CC12CCOCC1N2 3.36355 1.319650 1.107170 4.3102 72.60 -0.2701 0.0165 0.2866 1093.4301 0.138726 -417.997922 -417.990406 -417.989462 -418.029944 28.923 -1683.484283 -1693.877087 -1703.360003 -1567.078226 34048 gdb_34049 N#CC12CCOCC1O2 3.43668 1.323080 1.106090 3.4131 69.30 -0.2780 -0.0031 0.2749 1080.3490 0.125375 -437.878664 -437.871160 -437.870215 -437.910716 28.474 -1620.919753 -1630.431534 -1639.320827 -1511.270085 34049 gdb_34050 N#CC12CN1CCCC2 2.99042 1.333430 1.146080 5.1798 79.80 -0.2450 0.0227 0.2677 1129.7883 0.161732 -382.070041 -382.062139 -382.061194 -382.102380 30.870 -1865.072837 -1877.001156 -1887.669436 -1735.750762 34050 gdb_34051 N#CC12CN1CCNC2 3.11106 1.351670 1.165210 5.1422 76.72 -0.2421 0.0217 0.2638 1095.3073 0.150698 -398.108215 -398.100516 -398.099572 -398.140319 29.994 -1740.423194 -1751.589717 -1761.665629 -1617.331029 34051 gdb_34052 N#CC12CN1CCOC2 3.14372 1.364900 1.175340 4.1079 73.15 -0.2504 0.0131 0.2635 1071.9202 0.137924 -417.986335 -417.978724 -417.977780 -418.018493 29.133 -1676.213336 -1686.546527 -1696.029443 -1559.892620 34052 gdb_34053 N#CC12CNCCC1N2 3.15045 1.328970 1.101520 4.9903 76.29 -0.2435 0.0185 0.2620 1119.6203 0.151295 -398.116939 -398.109251 -398.108307 -398.149040 30.043 -1745.897583 -1757.071008 -1767.146920 -1622.803535 34053 gdb_34054 N#CC12CNCCC1O2 3.29949 1.332310 1.099890 4.2099 72.95 -0.2418 0.0011 0.2429 1102.6289 0.138226 -418.002056 -417.994394 -417.993450 -418.034187 29.513 -1686.078405 -1696.379593 -1705.862509 -1569.740746 34054 gdb_34055 N#CC12COCCC1N2 3.24133 1.325830 1.137160 4.7761 72.81 -0.2680 0.0168 0.2848 1089.2211 0.138714 -417.998161 -417.990597 -417.989653 -418.030249 29.012 -1683.634257 -1693.996941 -1703.479857 -1567.269616 34055 gdb_34056 N#CC12COCCC1O2 3.36824 1.350410 1.113470 3.9092 69.49 -0.2757 -0.0037 0.2720 1076.1682 0.125432 -437.879324 -437.871799 -437.870855 -437.911384 28.544 -1621.333909 -1630.832513 -1639.722433 -1511.689261 34056 gdb_34057 C#CC12CC3=CCC1C23 3.96231 1.402020 1.201980 0.6465 87.86 -0.2157 -0.0378 0.1779 1039.6975 0.135554 -347.419990 -347.412702 -347.411758 -347.451282 29.846 -1755.053567 -1765.591325 -1775.074241 -1639.061666 34057 gdb_34058 C#CC12CC3=CCN1C23 4.00934 1.443290 1.240050 1.1042 84.11 -0.2178 -0.0522 0.1656 1004.3007 0.123419 -363.448181 -363.440972 -363.440028 -363.479412 29.213 -1624.139502 -1633.837653 -1642.727573 -1514.486696 34058 gdb_34059 C#CC12CC3=NCC1N23 4.38690 1.421090 1.214570 1.9633 78.84 -0.2448 -0.0515 0.1934 993.6219 0.112441 -379.530800 -379.523836 -379.522892 -379.561890 27.863 -1527.379496 -1536.342207 -1544.639131 -1424.015586 34059 gdb_34060 C#CC12NC3=NCC1C23 4.20035 1.414580 1.223130 3.4861 79.79 -0.2316 -0.0606 0.1710 995.2964 0.111584 -379.491786 -379.484653 -379.483709 -379.523005 28.648 -1502.897860 -1511.754522 -1520.051446 -1399.614899 34060 gdb_34061 C#CC12OC3=NCC1C23 4.36013 1.405660 1.225800 3.7223 75.80 -0.2240 -0.0626 0.1614 982.4481 0.098461 -399.368730 -399.361567 -399.360623 -399.400020 28.308 -1437.950051 -1445.899335 -1453.603263 -1341.449207 34061 gdb_34062 N#CC12CC3=CCC1C23 3.94821 1.415330 1.210070 3.9464 81.45 -0.2338 -0.0546 0.1792 1010.8093 0.125506 -363.527427 -363.520546 -363.519602 -363.558523 27.558 -1673.867080 -1683.771054 -1692.660974 -1564.129561 34062 gdb_34063 N#CC12CC3=CCN1C23 3.99967 1.457750 1.249030 4.5338 77.67 -0.2371 -0.0699 0.1672 975.6507 0.113312 -379.553882 -379.547072 -379.546128 -379.584916 26.978 -1541.863659 -1550.923006 -1559.219930 -1438.464609 34063 gdb_34064 N#CC12CC3=NCC1N23 4.37055 1.432110 1.220740 2.5242 72.70 -0.2653 -0.0708 0.1945 966.5774 0.102127 -395.634305 -395.627701 -395.626756 -395.665219 25.777 -1443.725644 -1452.025078 -1459.728379 -1346.628666 34064 gdb_34065 N#CC12NC3=NCC1C23 4.18663 1.427870 1.231520 3.8534 73.51 -0.2519 -0.0808 0.1711 966.9868 0.101341 -395.595097 -395.588348 -395.587404 -395.626129 26.475 -1419.122271 -1427.330716 -1435.034644 -1322.099340 34065 gdb_34066 N#CC12OC3=NCC1C23 4.35806 1.418270 1.234230 4.1757 69.55 -0.2460 -0.0853 0.1607 954.1068 0.088185 -415.469742 -415.462966 -415.462022 -415.500835 26.163 -1352.731819 -1360.034769 -1367.145701 -1262.484730 34066 gdb_34067 C#CC12CC3C(C1)C3C2 3.80740 1.371880 1.371780 0.8727 84.04 -0.2539 0.0595 0.3134 1019.0681 0.161770 -348.738239 -348.731215 -348.730271 -348.769221 29.935 -1954.415059 -1966.895585 -1977.564493 -1824.857668 34067 gdb_34068 C#CC12CC3C(C1)C3O2 3.95216 1.427080 1.415680 1.6814 76.63 -0.2372 0.0353 0.2725 968.3018 0.137366 -384.652841 -384.646064 -384.645120 -384.683664 28.513 -1764.493812 -1775.351600 -1784.834516 -1647.951586 34068 gdb_34069 C#CC12CC3C(C1)N3C2 3.92016 1.386530 1.375790 1.2182 80.67 -0.2352 0.0522 0.2873 995.7985 0.150145 -364.778180 -364.771281 -364.770337 -364.809112 28.985 -1830.874224 -1842.544009 -1852.619921 -1707.662832 34069 gdb_34070 C#CC12CC3C(O1)C3O2 4.12836 1.477320 1.468260 1.7902 69.01 -0.2467 0.0242 0.2709 917.9231 0.113046 -420.570696 -420.564192 -420.563248 -420.601354 26.958 -1576.613852 -1585.865218 -1594.162142 -1473.083025 34070 gdb_34071 N#CC12CC3C(C1)C3C2 3.79650 1.383070 1.383020 4.4080 78.44 -0.2855 0.0406 0.3261 991.0788 0.151631 -364.846851 -364.840198 -364.839254 -364.877648 27.782 -1873.965895 -1885.790047 -1895.865959 -1750.669789 34071 gdb_34072 N#CC12CC3C(C1)C3N2 3.87928 1.414150 1.408350 4.5341 74.87 -0.2414 0.0260 0.2673 962.9377 0.140070 -380.881448 -380.874930 -380.873985 -380.912144 27.132 -1747.071652 -1758.091338 -1767.573626 -1630.089542 34072 gdb_34073 N#CC12CC3C(C1)C3O2 3.94598 1.438700 1.426530 4.8574 71.16 -0.2579 0.0140 0.2718 941.3198 0.127048 -400.758229 -400.751799 -400.750855 -400.788878 26.469 -1682.021559 -1692.207913 -1701.097833 -1571.747520 34073 gdb_34074 N#CC12CC3C(C1)N3C2 3.90827 1.397700 1.386750 3.3479 75.21 -0.2579 0.0326 0.2905 968.0784 0.139961 -380.885795 -380.879263 -380.878319 -380.916543 26.847 -1749.799434 -1760.810334 -1770.293250 -1632.849954 34074 gdb_34075 N#CC12CC3C(O1)C3O2 4.12642 1.489240 1.479350 5.1756 63.70 -0.2684 0.0017 0.2701 891.8251 0.102573 -436.672851 -436.666673 -436.665729 -436.703340 25.021 -1492.112863 -1500.679616 -1508.383544 -1394.853361 34075 gdb_34076 C#CC12CC3C(C=C1)C23 3.48248 1.545810 1.331910 0.8467 82.81 -0.2283 0.0099 0.2382 985.3221 0.136625 -347.490016 -347.483018 -347.482074 -347.520995 29.355 -1798.995512 -1809.715248 -1819.198164 -1682.807201 34076 gdb_34077 C#CC12CC3C(C=C1)N23 3.52044 1.589850 1.367460 1.8887 78.99 -0.2215 -0.0053 0.2162 954.8654 0.124917 -363.532434 -363.525535 -363.524591 -363.563368 28.471 -1677.009017 -1686.901697 -1695.791617 -1567.169842 34077 gdb_34078 C#CC12CC3C1N3C=N2 3.70211 1.579350 1.387040 1.9664 74.63 -0.2473 -0.0151 0.2322 929.5847 0.113250 -379.587500 -379.580797 -379.579852 -379.618315 27.346 -1562.959257 -1572.085748 -1580.382044 -1459.422782 34078 gdb_34079 C#CC12CN3C(C=C1)C23 3.59638 1.551860 1.330740 1.1249 79.29 -0.2334 -0.0056 0.2279 965.7020 0.124850 -363.526673 -363.519773 -363.518829 -363.557615 28.526 -1673.393938 -1683.285990 -1692.175910 -1563.559783 34079 gdb_34080 C#CC12OC3C(C=C1)C23 3.68737 1.588130 1.370560 1.6218 75.97 -0.2334 -0.0145 0.2190 936.6572 0.112010 -383.403129 -383.396334 -383.395390 -383.433969 28.107 -1608.139905 -1617.209292 -1625.506216 -1504.979308 34080 gdb_34081 N#CC12CC3C(C=C1)C23 3.47653 1.560920 1.341490 4.3362 77.01 -0.2465 -0.0086 0.2379 957.9340 0.126461 -363.597803 -363.591181 -363.590237 -363.628596 27.187 -1718.028653 -1728.095153 -1736.985073 -1608.100999 34081 gdb_34082 N#CC12CC3C(C=C1)N23 3.51756 1.605370 1.377120 5.0351 73.17 -0.2413 -0.0246 0.2168 928.1541 0.114667 -379.638183 -379.631650 -379.630706 -379.668928 26.363 -1594.763295 -1603.996463 -1612.293387 -1491.182895 34082 gdb_34083 N#CC12CC3C1N3C=N2 3.69982 1.594110 1.396570 4.3172 69.06 -0.2718 -0.0352 0.2365 903.0483 0.102951 -395.692626 -395.686283 -395.685338 -395.723257 25.262 -1480.322596 -1488.785810 -1496.489111 -1383.048034 34083 gdb_34084 N#CC12CN3C(C=C1)C23 3.58824 1.566530 1.339930 3.4099 73.65 -0.2530 -0.0244 0.2286 938.6694 0.114605 -379.633051 -379.626515 -379.625571 -379.663812 26.411 -1591.542919 -1600.774204 -1609.071128 -1487.972559 34084 gdb_34085 N#CC12NC3C(C=C1)C23 3.58703 1.588770 1.365000 3.9331 73.55 -0.2379 -0.0205 0.2175 930.2007 0.114601 -379.623918 -379.617381 -379.616437 -379.654639 26.699 -1585.811879 -1595.042537 -1603.339461 -1482.216419 34085 gdb_34086 N#CC12OC3C(C=C1)C23 3.68568 1.603310 1.380000 4.5814 70.12 -0.2544 -0.0354 0.2190 910.2509 0.101661 -399.507029 -399.500585 -399.499640 -399.537698 26.045 -1524.733918 -1533.134381 -1540.837682 -1427.843391 34086 gdb_34087 C#CC12CC3C(CC1)C23 3.29340 1.494780 1.281700 0.7651 84.70 -0.2470 0.0510 0.2980 1039.8934 0.160759 -348.706205 -348.698798 -348.697854 -348.737635 30.730 -1934.313435 -1946.553626 -1957.222534 -1805.037169 34087 gdb_34088 C#CC12CC3C(CC1)N23 3.33503 1.536430 1.315450 1.9248 81.05 -0.2368 0.0349 0.2717 1008.4621 0.149031 -364.749963 -364.742647 -364.741703 -364.781365 29.879 -1813.167803 -1824.575916 -1834.651828 -1690.251340 34088 gdb_34089 C#CC12CC3C(CO1)C23 3.39435 1.555730 1.330510 1.8977 77.66 -0.2394 0.0350 0.2744 985.7903 0.136405 -384.622977 -384.615823 -384.614879 -384.654240 29.221 -1745.753883 -1756.375101 -1765.858017 -1629.487761 34089 gdb_34090 C#CC12CC3C(OC1)C23 3.43948 1.517570 1.307020 1.2218 77.32 -0.2344 0.0396 0.2740 990.8278 0.136654 -384.622334 -384.615200 -384.614256 -384.653592 29.132 -1745.350395 -1755.984163 -1765.467079 -1629.081135 34090 gdb_34091 C#CC12CCC3C(O1)C23 3.50161 1.532590 1.318390 1.7875 77.36 -0.2317 0.0225 0.2542 990.2117 0.136343 -384.621221 -384.614050 -384.613106 -384.652516 29.286 -1744.651978 -1755.262527 -1764.745443 -1628.405935 34091 gdb_34092 C#CC12CN3C(CO1)C23 3.50854 1.561120 1.330250 0.5670 73.86 -0.2384 0.0251 0.2635 965.5893 0.124668 -400.657594 -400.650580 -400.649636 -400.688764 28.334 -1618.872191 -1628.692079 -1637.581999 -1508.925084 34092 gdb_34093 C#CC12COC3C(N1)C23 3.55391 1.535620 1.325490 0.8097 73.62 -0.2194 0.0270 0.2465 964.9943 0.125239 -400.658160 -400.651198 -400.650254 -400.689295 28.286 -1619.227361 -1629.079880 -1637.969800 -1509.258291 34093 gdb_34094 C#CC12COC3C(O1)C23 3.63696 1.554870 1.342060 2.1133 70.13 -0.2256 0.0096 0.2351 943.6172 0.112121 -420.532255 -420.525365 -420.524421 -420.563363 27.684 -1552.491779 -1561.500926 -1569.797850 -1449.243331 34094 gdb_34095 N#CC12CC3C(CC1)C23 3.28570 1.508950 1.290820 4.2984 78.96 -0.2754 0.0313 0.3067 1012.1663 0.150634 -364.814611 -364.807578 -364.806634 -364.845862 28.556 -1853.735005 -1865.320703 -1875.396615 -1730.723788 34095 gdb_34096 N#CC12CC3C(CC1)N23 3.32888 1.551200 1.324820 5.0633 75.31 -0.2569 0.0141 0.2709 981.3823 0.138823 -380.856503 -380.849548 -380.848604 -380.887726 27.769 -1731.418440 -1742.163904 -1751.646820 -1614.767027 34096 gdb_34097 N#CC12CC3C(CN1)C23 3.35047 1.543400 1.315340 4.6229 75.60 -0.2356 0.0247 0.2604 983.1325 0.138972 -380.850047 -380.843114 -380.842170 -380.881210 27.995 -1727.367242 -1738.126511 -1747.609427 -1610.678179 34097 gdb_34098 N#CC12CC3C(CO1)C23 3.38831 1.569900 1.339910 5.0541 72.06 -0.2636 0.0143 0.2779 959.0629 0.126160 -400.728679 -400.721882 -400.720938 -400.759763 27.142 -1663.478668 -1673.434726 -1682.324646 -1553.477596 34098 gdb_34099 N#CC12CC3C(OC1)C23 3.43277 1.531650 1.316590 3.1829 71.78 -0.2522 0.0187 0.2709 963.4237 0.126447 -400.728986 -400.722218 -400.721274 -400.760061 27.006 -1663.671314 -1673.645569 -1682.535489 -1553.664593 34099 gdb_34100 N#CC12CC3C1N3CC2 3.41886 1.510600 1.308330 3.2844 75.71 -0.2582 0.0244 0.2827 986.0014 0.138808 -380.851866 -380.844982 -380.844038 -380.883017 27.647 -1728.508681 -1739.298698 -1748.781614 -1611.812087 34100 gdb_34101 N#CC12CCC3C(N1)C23 3.39487 1.525640 1.307760 4.9917 75.22 -0.2415 0.0187 0.2602 986.9325 0.139130 -380.850412 -380.843530 -380.842586 -380.881550 27.804 -1727.596283 -1738.387555 -1747.870471 -1610.891532 34101 gdb_34102 N#CC12CCC3C(O1)C23 3.49650 1.546340 1.327280 4.6117 71.70 -0.2531 0.0011 0.2542 963.5142 0.126013 -400.726211 -400.719386 -400.718441 -400.757336 27.247 -1661.929976 -1671.868464 -1680.757756 -1551.954631 34102 gdb_34103 N#CC12CN3C(CC1)C23 3.39510 1.515210 1.291550 3.8264 75.33 -0.2482 0.0208 0.2690 991.4798 0.138918 -380.849865 -380.842970 -380.842026 -380.881017 27.680 -1727.253035 -1738.036150 -1747.519066 -1610.557069 34103 gdb_34104 N#CC12CN3C(CN1)C23 3.46212 1.549680 1.315970 3.7814 71.96 -0.2382 0.0134 0.2517 962.5613 0.127213 -396.884272 -396.877482 -396.876538 -396.915334 27.114 -1600.239566 -1610.199389 -1619.089309 -1489.864498 34104 gdb_34105 N#CC12CN3C(CO1)C23 3.50193 1.574590 1.339210 3.8723 68.39 -0.2596 0.0036 0.2631 939.2317 0.114321 -416.761755 -416.755083 -416.754139 -416.792753 26.318 -1535.629985 -1544.775301 -1553.072225 -1431.952320 34105 gdb_34106 N#CC12CNC3C(N1)C23 3.48138 1.544780 1.324700 4.8167 71.70 -0.2258 0.0145 0.2403 958.3704 0.127643 -396.884713 -396.877936 -396.876991 -396.915766 27.231 -1600.516298 -1610.484278 -1619.373571 -1490.135582 34106 gdb_34107 N#CC12CNC3C(O1)C23 3.55895 1.561720 1.339850 4.6250 68.35 -0.2326 -0.0044 0.2282 938.3160 0.114454 -416.756970 -416.750250 -416.749306 -416.788010 26.678 -1532.627354 -1541.742550 -1550.039474 -1428.976045 34107 gdb_34108 N#CC12COC3C(N1)C23 3.54868 1.549420 1.334720 3.6144 68.10 -0.2387 0.0053 0.2440 938.1531 0.114926 -416.763401 -416.756787 -416.755843 -416.794361 26.240 -1536.662864 -1545.844576 -1554.141500 -1432.961355 34108 gdb_34109 N#CC12COC3C(O1)C23 3.63263 1.568320 1.351190 3.5125 64.67 -0.2462 -0.0135 0.2328 917.3762 0.101706 -436.635189 -436.628633 -436.627689 -436.666130 25.694 -1468.479619 -1476.809174 -1484.513102 -1371.503751 34109 gdb_34110 C#CC12CC3C(C1)OC23 3.48315 1.473460 1.366720 1.6331 78.55 -0.2349 0.0415 0.2765 982.9417 0.136995 -384.614622 -384.607792 -384.606848 -384.645589 28.507 -1740.511046 -1751.335576 -1760.818492 -1624.059180 34110 gdb_34111 C#CC12CC3C(CC13)C2 3.39337 1.454420 1.357040 0.8567 85.95 -0.2485 0.0469 0.2954 1022.9113 0.161142 -348.693024 -348.685994 -348.685050 -348.724087 29.861 -1926.042239 -1938.519001 -1949.187909 -1796.535677 34111 gdb_34112 C#CC12CC3C(CC13)O2 3.48946 1.524930 1.401440 1.7995 78.78 -0.2434 0.0314 0.2748 970.5515 0.136579 -384.611319 -384.604493 -384.603549 -384.642244 28.577 -1738.438383 -1749.265424 -1758.748340 -1621.960163 34112 gdb_34113 C#CC12CC3C(CN13)C2 3.44070 1.502530 1.406040 1.7843 82.24 -0.2334 0.0304 0.2638 986.3490 0.149447 -364.725887 -364.718988 -364.718043 -364.756844 29.033 -1798.059896 -1809.729681 -1819.804965 -1674.864192 34113 gdb_34114 C#CC12CC3CC1C3O2 3.59539 1.465420 1.388400 1.7866 78.31 -0.2456 0.0200 0.2656 980.6899 0.136816 -384.612713 -384.605896 -384.604952 -384.643655 28.488 -1739.313131 -1750.145819 -1759.628735 -1622.845578 34114 gdb_34115 C#CC12CC3NC1C3O2 3.65400 1.470530 1.392210 1.6362 75.47 -0.2322 0.0165 0.2487 959.5090 0.125387 -400.655073 -400.648371 -400.647427 -400.685960 27.788 -1617.290241 -1627.305912 -1636.195832 -1507.165549 34115 gdb_34116 C#CC12CC3OC1C3N2 3.58859 1.479730 1.381570 1.6445 75.01 -0.2358 0.0279 0.2637 960.5811 0.125405 -400.654533 -400.647838 -400.646894 -400.685413 27.792 -1616.951386 -1626.971450 -1635.861370 -1506.822301 34116 gdb_34117 C#CC12CC3OC1C3O2 3.68750 1.483010 1.397000 0.3511 71.34 -0.2432 0.0123 0.2554 941.4222 0.112489 -420.532771 -420.526157 -420.525213 -420.563616 27.142 -1552.815574 -1561.997913 -1570.294837 -1449.402090 34117 gdb_34118 C#CC12CN3C(CC13)C2 3.53355 1.448490 1.364770 1.0879 82.11 -0.2296 0.0380 0.2676 1002.4636 0.149551 -364.727478 -364.720560 -364.719616 -364.758493 29.013 -1799.058263 -1810.716125 -1820.792037 -1675.898954 34118 gdb_34119 N#CC12CC3C(C1)OC23 3.48352 1.483610 1.376750 4.4721 72.88 -0.2626 0.0205 0.2831 955.8721 0.126820 -400.722081 -400.715623 -400.714679 -400.752867 26.349 -1659.338364 -1669.507147 -1678.397067 -1549.150294 34119 gdb_34120 N#CC12CC3C(CC13)C2 3.39089 1.465300 1.367200 4.4412 80.13 -0.2912 0.0268 0.3180 995.4305 0.151010 -364.801361 -364.794704 -364.793760 -364.832245 27.694 -1845.420510 -1857.242152 -1867.318064 -1722.178998 34120 gdb_34121 N#CC12CC3C(CC13)N2 3.43268 1.509140 1.394500 4.3758 76.76 -0.2475 0.0208 0.2683 965.5655 0.139354 -380.837459 -380.830903 -380.829959 -380.868265 27.126 -1719.468159 -1730.463999 -1739.946915 -1602.555075 34121 gdb_34122 N#CC12CC3C(CC13)O2 3.48854 1.537060 1.411500 4.9155 73.08 -0.2676 0.0102 0.2778 943.9805 0.126293 -400.716489 -400.710017 -400.709072 -400.747240 26.519 -1655.829334 -1665.989332 -1674.878624 -1545.619300 34122 gdb_34123 N#CC12CC3C(CN13)C2 3.43827 1.515140 1.417260 5.0072 76.39 -0.2533 0.0095 0.2628 959.2503 0.139254 -380.832311 -380.825780 -380.824835 -380.863085 26.912 -1716.237743 -1727.249270 -1736.731559 -1599.304578 34123 gdb_34124 N#CC12CC3C1CN3C2 3.52305 1.474840 1.375450 3.3149 76.84 -0.2448 0.0188 0.2636 970.8664 0.139345 -380.827503 -380.820968 -380.820024 -380.858322 26.872 -1713.220679 -1724.229697 -1733.712613 -1596.315753 34124 gdb_34125 N#CC12CC3CC1C3N2 3.49469 1.471630 1.382900 4.7440 76.43 -0.2566 0.0130 0.2696 973.1428 0.139460 -380.840250 -380.833714 -380.832770 -380.871054 27.019 -1721.219536 -1732.227927 -1741.710843 -1604.305197 34125 gdb_34126 N#CC12CC3CC1C3O2 3.59383 1.475470 1.398590 4.7442 72.57 -0.2680 -0.0021 0.2659 954.1784 0.126516 -400.717164 -400.710699 -400.709755 -400.747928 26.441 -1656.252902 -1666.417293 -1675.307213 -1546.051027 34126 gdb_34127 N#CC12CC3NC1C3N2 3.55211 1.476210 1.386110 4.2143 73.63 -0.2523 0.0100 0.2624 952.2773 0.128022 -396.883026 -396.876598 -396.875654 -396.913779 26.361 -1599.457690 -1609.644671 -1618.534591 -1488.888722 34127 gdb_34128 N#CC12CC3NC1C3O2 3.65611 1.479220 1.401780 4.0350 69.89 -0.2557 -0.0053 0.2504 933.4226 0.115043 -416.759457 -416.753101 -416.752157 -416.790173 25.762 -1534.187969 -1543.531578 -1551.828502 -1430.333347 34128 gdb_34129 N#CC12CC3OC1C3N2 3.59154 1.489040 1.391400 4.5741 69.40 -0.2596 0.0060 0.2657 934.0580 0.115108 -416.760281 -416.753938 -416.752994 -416.790991 25.722 -1534.705036 -1544.056803 -1552.353727 -1430.846649 34129 gdb_34130 N#CC12CC3OC1C3O2 3.69280 1.491650 1.406570 3.9886 65.74 -0.2700 -0.0105 0.2595 915.4467 0.102113 -436.636216 -436.629944 -436.629000 -436.666895 25.119 -1469.124071 -1477.631838 -1485.335766 -1371.983795 34130 gdb_34131 N#CC12CN3C(CC13)C2 3.52853 1.458830 1.374310 3.2853 76.44 -0.2519 0.0169 0.2688 975.3371 0.139342 -380.834706 -380.828149 -380.827205 -380.865548 26.899 -1717.740627 -1728.735839 -1738.218755 -1600.850133 34131 gdb_34132 C#CC12CC3C1C=CC23 2.83898 1.743750 1.376730 0.4714 83.81 -0.2243 -0.0056 0.2187 970.9981 0.136663 -347.465723 -347.458781 -347.457837 -347.496753 28.965 -1783.751436 -1794.506313 -1803.989229 -1667.595127 34132 gdb_34133 C#CC12CN3C1C=CC23 2.96094 1.714060 1.373210 1.4094 79.46 -0.2261 -0.0181 0.2080 956.0232 0.125012 -363.493372 -363.486533 -363.485589 -363.524378 28.154 -1652.497261 -1662.427591 -1671.317511 -1542.703266 34133 gdb_34134 C#CC12OC3C1C=CC23 2.98912 1.712870 1.384430 1.9051 76.21 -0.2350 -0.0202 0.2148 938.8869 0.111876 -383.373560 -383.366731 -383.365787 -383.404569 27.934 -1589.585091 -1598.633143 -1606.930067 -1486.530543 34134 gdb_34135 N#CC12CC3C1C=CC23 2.83717 1.761450 1.387790 4.1409 77.78 -0.2433 -0.0234 0.2198 944.6970 0.126488 -363.572507 -363.565926 -363.564982 -363.603370 26.838 -1702.155186 -1712.247413 -1721.137333 -1592.271457 34135 gdb_34136 N#CC12CN3C1C=CC23 2.95644 1.729250 1.382770 2.3851 73.65 -0.2448 -0.0364 0.2084 930.3401 0.114670 -379.598960 -379.592448 -379.591504 -379.629824 26.155 -1570.150510 -1579.396855 -1587.693779 -1466.644783 34136 gdb_34137 N#CC12NC3C1C=CC23 2.91594 1.743790 1.391390 4.3097 74.08 -0.2516 -0.0326 0.2190 927.5766 0.114809 -379.601859 -379.595353 -379.594408 -379.632705 26.239 -1571.969658 -1581.219769 -1589.516065 -1468.452636 34137 gdb_34138 N#CC12OC3C1C=CC23 2.99237 1.726220 1.394410 4.5200 70.21 -0.2582 -0.0396 0.2187 913.6775 0.101492 -399.476319 -399.469824 -399.468880 -399.507179 25.933 -1505.463117 -1513.831577 -1521.535505 -1408.692444 34138 gdb_34139 C#CC12CC3C1CCC23 2.65289 1.700410 1.348720 0.6736 86.27 -0.2501 0.0455 0.2956 1020.8954 0.160997 -348.694002 -348.686700 -348.685756 -348.725484 30.112 -1926.655943 -1938.962022 -1949.630930 -1797.412307 34139 gdb_34140 C#CC12CC3C1CCN23 2.71851 1.759600 1.396270 1.5317 82.59 -0.2351 0.0287 0.2638 982.6768 0.149014 -364.723956 -364.716768 -364.715823 -364.755321 29.456 -1796.848176 -1808.336611 -1818.411895 -1673.908495 34140 gdb_34141 C#CC12CC3C1COC23 2.78282 1.716520 1.357750 1.4862 79.25 -0.2340 0.0395 0.2735 978.4915 0.136920 -384.613354 -384.606336 -384.605392 -384.644608 28.618 -1739.715364 -1750.421923 -1759.904839 -1623.443594 34141 gdb_34142 C#CC12CN3C1CCC23 2.77596 1.661130 1.341440 1.2805 82.11 -0.2377 0.0368 0.2745 1007.6140 0.149296 -364.722737 -364.715528 -364.714584 -364.754198 29.360 -1796.083243 -1807.558500 -1817.634412 -1673.203803 34142 gdb_34143 C#CC12NC3C1COC23 2.85303 1.697390 1.359440 0.3849 75.66 -0.2379 0.0220 0.2599 962.0059 0.125335 -400.643819 -400.636901 -400.635957 -400.675037 27.924 -1610.228255 -1620.108384 -1628.998304 -1500.311268 34143 gdb_34144 C#CC12OC3C1CCC23 2.78239 1.665250 1.352560 2.2795 78.54 -0.2312 0.0150 0.2462 990.7743 0.136322 -384.601192 -384.594026 -384.593082 -384.632632 29.051 -1732.083600 -1742.697287 -1752.180203 -1615.928546 34144 gdb_34145 C#CC12OC3C1COC23 2.92191 1.679210 1.360940 1.5989 71.86 -0.2402 0.0076 0.2478 948.6158 0.112143 -420.518375 -420.511492 -420.510548 -420.549589 27.545 -1543.781954 -1552.795493 -1561.092417 -1440.600022 34145 gdb_34146 N#CC12CC3C1CCC23 2.66036 1.708810 1.356690 4.2463 80.45 -0.2942 0.0254 0.3196 995.8513 0.150836 -364.801441 -364.794508 -364.793564 -364.832747 27.979 -1845.470711 -1857.119161 -1867.195073 -1722.494007 34146 gdb_34147 N#CC12CC3C1CCN23 2.72343 1.770680 1.404990 4.3193 76.83 -0.2557 0.0077 0.2634 958.0938 0.138762 -380.829185 -380.822349 -380.821405 -380.860383 27.383 -1714.276149 -1725.096287 -1734.579203 -1597.609049 34147 gdb_34148 N#CC12CC3C1COC23 2.79224 1.724300 1.365770 4.4066 73.52 -0.2588 0.0189 0.2776 953.5792 0.126759 -400.719781 -400.713135 -400.712191 -400.750855 26.471 -1657.895093 -1667.945905 -1676.835825 -1547.887745 34148 gdb_34149 N#CC12CN3C1CCC23 2.78111 1.668450 1.348440 2.5324 76.48 -0.2561 0.0160 0.2721 982.8285 0.138991 -380.828959 -380.822090 -380.821146 -380.860263 27.340 -1714.134332 -1724.933762 -1734.416678 -1597.533748 34149 gdb_34150 N#CC12NC3C1CCC23 2.72723 1.690690 1.358910 4.5115 76.75 -0.2524 0.0072 0.2595 979.4397 0.139215 -380.830565 -380.823718 -380.822774 -380.861840 27.361 -1715.142112 -1725.955347 -1735.438263 -1598.523329 34150 gdb_34151 N#CC12NC3C1CNC23 2.79949 1.708450 1.368480 5.3126 73.53 -0.2372 0.0076 0.2448 954.4138 0.127812 -396.868056 -396.861359 -396.860415 -396.899157 26.762 -1590.063880 -1600.082062 -1608.971982 -1479.713285 34151 gdb_34152 N#CC12NC3C1COC23 2.86405 1.703870 1.367070 4.0435 69.98 -0.2624 -0.0001 0.2624 937.5567 0.115055 -416.748259 -416.741699 -416.740755 -416.779302 25.852 -1527.161123 -1536.376720 -1544.673644 -1423.511697 34152 gdb_34153 N#CC12OC3C1CCC23 2.79325 1.672830 1.360930 4.7965 72.81 -0.2547 -0.0073 0.2474 965.9966 0.125991 -400.704875 -400.698059 -400.697114 -400.736142 27.015 -1648.541444 -1658.485579 -1667.374872 -1538.655206 34153 gdb_34154 N#CC12OC3C1CNC23 2.86622 1.691280 1.370760 5.5368 69.66 -0.2427 -0.0073 0.2354 940.8365 0.114541 -416.741688 -416.735016 -416.734072 -416.772788 26.437 -1523.037762 -1532.183078 -1540.480002 -1419.424103 34154 gdb_34155 N#CC12OC3C1COC23 2.93707 1.684590 1.368760 4.3461 66.22 -0.2654 -0.0155 0.2499 924.2985 0.101797 -436.620931 -436.614403 -436.613459 -436.651967 25.503 -1459.532596 -1467.879720 -1475.583648 -1362.616341 34155 gdb_34156 C#CC12CC3C1C1C2N31 3.89040 1.576130 1.389960 1.3401 78.35 -0.2286 0.0310 0.2596 934.9083 0.124959 -363.488465 -363.481886 -363.480942 -363.519164 27.389 -1649.418074 -1659.511556 -1668.401476 -1539.431434 34156 gdb_34157 C#CC12CC3C4C(C13)N24 3.83776 1.617580 1.412450 2.0380 78.46 -0.2309 0.0290 0.2599 926.2884 0.124868 -363.487322 -363.480756 -363.479812 -363.517985 27.392 -1648.700831 -1658.802471 -1667.692391 -1538.691601 34157 gdb_34158 C#CC12CC3C4C(C14)C23 3.77409 1.573240 1.375110 0.8391 82.10 -0.2361 0.0413 0.2774 957.5213 0.136624 -347.447020 -347.440331 -347.439387 -347.477760 28.311 -1772.015135 -1782.928772 -1792.411688 -1655.676849 34158 gdb_34159 C#CC12CC3C4C(C14)N23 3.89525 1.611920 1.408910 1.9112 78.25 -0.2284 0.0220 0.2504 926.7864 0.124933 -363.484213 -363.477640 -363.476696 -363.514887 27.416 -1646.749906 -1656.847153 -1665.737073 -1536.747578 34159 gdb_34160 C#CC12CC3C4C1N4C23 3.87062 1.582290 1.376740 1.8462 77.77 -0.2333 0.0318 0.2651 938.5939 0.125161 -363.490787 -363.484228 -363.483284 -363.521483 27.274 -1650.875150 -1660.981182 -1669.871102 -1540.886628 34160 gdb_34161 C#CC12CN3C4C(C14)C23 3.93185 1.573980 1.385260 1.1951 78.11 -0.2228 0.0316 0.2544 935.6538 0.124978 -363.479175 -363.472613 -363.471669 -363.509860 27.393 -1643.588516 -1653.692665 -1662.582585 -1533.593090 34161 gdb_34162 C#CC12NC3C4C1N4C23 3.98075 1.597880 1.396820 1.4098 74.11 -0.2297 0.0166 0.2463 913.9213 0.113643 -379.524989 -379.518585 -379.517641 -379.555582 26.515 -1523.733042 -1533.047158 -1541.344082 -1420.057260 34162 gdb_34163 C#CC12OC3C4C(C14)C23 3.96544 1.599510 1.409750 1.9125 74.29 -0.2473 0.0170 0.2643 913.9589 0.112428 -383.366299 -383.359872 -383.358928 -383.396891 26.793 -1585.028748 -1594.329059 -1602.625983 -1481.712529 34163 gdb_34164 C#CC12OC3C4C1N4C23 4.06263 1.608970 1.410210 0.1204 70.18 -0.2526 0.0041 0.2567 895.4941 0.100822 -399.407769 -399.401468 -399.400524 -399.438316 25.782 -1462.447375 -1470.937572 -1478.641500 -1365.480292 34164 gdb_34165 N#CC12CC3C1C1C2N31 3.88692 1.589290 1.399970 3.0803 72.54 -0.2513 0.0094 0.2606 908.0323 0.114785 -379.594952 -379.588750 -379.587806 -379.625466 25.216 -1567.635454 -1577.076327 -1585.373251 -1463.910099 34165 gdb_34166 N#CC12CC3C4C(C13)N24 3.83505 1.631680 1.422860 5.1159 72.54 -0.2540 0.0074 0.2614 899.7636 0.114642 -379.593123 -379.586922 -379.585978 -379.623607 25.270 -1566.487740 -1575.929240 -1584.226164 -1462.743559 34166 gdb_34167 N#CC12CC3C4C(C14)C23 3.76992 1.587010 1.385170 4.4357 76.17 -0.2637 0.0204 0.2841 930.3222 0.126522 -363.554934 -363.548630 -363.547686 -363.585489 26.100 -1691.127970 -1701.394017 -1710.283937 -1581.050969 34167 gdb_34168 N#CC12CC3C4C(C14)N23 3.89106 1.626520 1.418880 4.9317 72.32 -0.2500 0.0003 0.2503 900.3226 0.114705 -379.589763 -379.583557 -379.582613 -379.620254 25.290 -1564.379309 -1573.817672 -1582.114596 -1460.639522 34168 gdb_34169 N#CC12CC3C4C1N4C23 3.86806 1.595250 1.386400 4.3731 71.99 -0.2541 0.0097 0.2638 911.8141 0.114966 -379.597083 -379.590896 -379.589952 -379.627595 25.122 -1568.972675 -1578.422961 -1586.719885 -1465.246065 34169 gdb_34170 N#CC12CN3C4C(C14)C23 3.92524 1.587660 1.395110 3.3137 72.34 -0.2445 0.0097 0.2541 908.6866 0.114794 -379.585828 -379.579640 -379.578695 -379.616333 25.234 -1561.910062 -1571.359720 -1579.656016 -1458.179059 34170 gdb_34171 N#CC12NC3C4C(C14)C23 3.88135 1.601860 1.405780 4.3424 72.46 -0.2467 0.0064 0.2530 906.0016 0.114948 -379.587884 -379.581713 -379.580769 -379.618354 25.420 -1563.200220 -1572.660546 -1580.957470 -1459.447255 34171 gdb_34172 N#CC12NC3C4C1N4C23 3.97946 1.610300 1.406380 3.7412 68.40 -0.2511 -0.0064 0.2447 887.7888 0.103282 -395.628965 -395.622909 -395.621965 -395.659390 24.471 -1440.374746 -1449.018055 -1456.721983 -1342.970916 34172 gdb_34173 N#CC12OC3C4C(C14)C23 3.96644 1.611920 1.419720 4.8355 68.49 -0.2735 -0.0059 0.2676 887.7999 0.102127 -399.470408 -399.464335 -399.463391 -399.500828 24.715 -1501.753911 -1510.387180 -1518.091108 -1404.707134 34173 gdb_34174 N#CC12OC3C4C1N4C23 4.06610 1.620400 1.419680 3.7925 64.51 -0.2735 -0.0198 0.2537 869.8143 0.090423 -415.510030 -415.504071 -415.503127 -415.540408 23.769 -1378.012902 -1385.828526 -1392.939458 -1287.317143 34174 gdb_34175 C#CC12CC3C4C1C2N34 4.50841 1.458350 1.306370 1.3329 78.22 -0.2266 0.0374 0.2639 963.9474 0.125274 -363.519725 -363.513090 -363.512145 -363.550455 27.579 -1669.034005 -1679.092347 -1687.981640 -1559.066818 34175 gdb_34176 C#CC12CC3C4C3C1C24 4.38606 1.445030 1.296140 1.0165 81.86 -0.2272 0.0469 0.2741 987.5324 0.136904 -347.477730 -347.470979 -347.470035 -347.508498 28.562 -1791.285936 -1802.160667 -1811.643583 -1674.965221 34176 gdb_34177 C#CC12CC3C4C3N1C24 4.50138 1.473140 1.317320 2.1216 78.16 -0.2286 0.0321 0.2606 961.4670 0.125117 -363.517928 -363.511298 -363.510354 -363.548627 27.636 -1667.906372 -1677.967851 -1686.857771 -1557.919732 34177 gdb_34178 C#CC12CN3C4C3C1C24 4.53545 1.449760 1.310640 1.1720 78.06 -0.2375 0.0356 0.2731 963.5668 0.125279 -363.517904 -363.511287 -363.510343 -363.548614 27.579 -1667.891312 -1677.960949 -1686.850869 -1557.911574 34178 gdb_34179 C#CC12OC3C4C3C1C24 4.57502 1.499490 1.350480 1.7131 74.17 -0.2342 0.0319 0.2661 933.8381 0.112685 -383.391779 -383.385339 -383.384395 -383.422337 26.939 -1601.017677 -1610.309831 -1618.606755 -1497.680123 34179 gdb_34180 N#CC12CC3C4C1C2N34 4.49416 1.471290 1.315390 3.5312 72.49 -0.2508 0.0169 0.2678 936.0652 0.115104 -379.626420 -379.620167 -379.619223 -379.656970 25.376 -1587.381907 -1596.790777 -1605.087701 -1483.679142 34180 gdb_34181 N#CC12CC3C4C3C1C24 4.37199 1.458150 1.305290 4.6123 76.00 -0.2490 0.0272 0.2762 959.3015 0.126797 -363.585733 -363.579374 -363.578430 -363.616318 26.317 -1710.454620 -1720.686154 -1729.576074 -1600.396444 34181 gdb_34182 N#CC12CC3C4C3N1C24 4.49002 1.485930 1.326380 5.3230 72.35 -0.2525 0.0109 0.2634 933.9119 0.114891 -379.623828 -379.617573 -379.616629 -379.654346 25.482 -1585.755404 -1595.163019 -1603.459943 -1482.032558 34182 gdb_34183 N#CC12CN3C4C3C1C24 4.52115 1.462630 1.319800 3.5257 72.35 -0.2565 0.0154 0.2719 935.5889 0.115107 -379.624745 -379.618510 -379.617565 -379.655277 25.374 -1586.330829 -1595.750994 -1604.047291 -1482.616769 34183 gdb_34184 N#CC12NC3C4C3C1C24 4.47856 1.490010 1.336370 4.6819 72.40 -0.2431 0.0209 0.2639 929.2272 0.115304 -379.621111 -379.614914 -379.613969 -379.651565 25.622 -1584.050462 -1593.494472 -1601.790769 -1480.287456 34184 gdb_34185 N#CC12OC3C4C3C1C24 4.56521 1.512620 1.360130 4.9966 68.46 -0.2608 0.0098 0.2706 906.5661 0.102425 -399.496482 -399.490411 -399.489467 -399.526869 24.797 -1518.115581 -1526.750105 -1534.454033 -1421.048096 34185 gdb_34186 C#CC12CC3C=CC1C23 4.20206 1.364280 1.220150 0.7244 85.23 -0.2189 0.0034 0.2223 1034.8852 0.136852 -347.494150 -347.487115 -347.486171 -347.525216 29.269 -1801.589634 -1812.286153 -1821.769069 -1685.455916 34186 gdb_34187 C#CC12CC3C=CC1N23 4.39110 1.388680 1.234570 1.8451 81.10 -0.2162 -0.0110 0.2052 1008.3320 0.125214 -363.536531 -363.529612 -363.528667 -363.567536 28.334 -1679.579922 -1689.460051 -1698.349343 -1569.785300 34187 gdb_34188 C#CC12CC3N=CN1C23 4.43733 1.403480 1.269730 1.6769 76.55 -0.2484 -0.0221 0.2263 975.9848 0.113468 -379.590280 -379.583544 -379.582600 -379.621179 27.256 -1564.703732 -1573.809515 -1582.106439 -1461.219967 34188 gdb_34189 C#CC12OC3C=CC1C23 4.33330 1.411600 1.275540 1.7008 78.87 -0.2224 -0.0165 0.2059 980.1446 0.112258 -383.406992 -383.400144 -383.399199 -383.437949 28.030 -1610.563972 -1619.600101 -1627.896398 -1507.476793 34189 gdb_34190 N#CC12CC3C=CC1C23 4.18952 1.375430 1.228240 4.3815 78.87 -0.2436 -0.0142 0.2294 1006.1312 0.126847 -363.601703 -363.595079 -363.594134 -363.632575 26.959 -1720.475938 -1730.541183 -1739.430475 -1610.597857 34190 gdb_34191 N#CC12CC3C=CC1N23 4.37943 1.398970 1.241240 4.8686 74.85 -0.2403 -0.0300 0.2103 980.8646 0.115049 -379.641854 -379.635319 -379.634375 -379.672673 26.137 -1597.066881 -1606.298793 -1614.595717 -1493.532916 34191 gdb_34192 N#CC12CC3N=CN1C23 4.42742 1.414980 1.278600 3.1379 70.34 -0.2741 -0.0412 0.2328 948.0208 0.103227 -395.694187 -395.687826 -395.686882 -395.724904 25.116 -1481.302138 -1489.754057 -1497.457985 -1384.081541 34192 gdb_34193 N#CC12NC3C=CC1C23 4.28945 1.397840 1.256100 4.2915 75.48 -0.2371 -0.0234 0.2137 977.4568 0.114978 -379.627221 -379.620672 -379.619728 -379.658038 26.495 -1587.884542 -1597.107669 -1605.404593 -1484.349322 34193 gdb_34194 N#CC12OC3C=CC1C23 4.32944 1.421900 1.283420 4.6804 72.33 -0.2505 -0.0368 0.2136 952.7515 0.102071 -399.510712 -399.504249 -399.503305 -399.541486 25.838 -1527.045034 -1535.433574 -1543.137502 -1430.220395 34194 gdb_34195 C#CC12CC3CC(C1)C23 3.84521 1.386290 1.222260 0.8275 85.85 -0.2440 0.0420 0.2861 1063.5718 0.160289 -348.684476 -348.677108 -348.676164 -348.715874 30.569 -1920.678292 -1932.942956 -1943.611864 -1791.381945 34195 gdb_34196 C#CC12CC3CC(C1)N23 3.93559 1.424550 1.256150 1.8874 81.85 -0.2280 0.0226 0.2506 1029.7610 0.148671 -364.724885 -364.717624 -364.716680 -364.756231 29.705 -1797.431132 -1808.873759 -1818.949671 -1674.479529 34196 gdb_34197 C#CC12CC3CC(O1)C23 4.04357 1.429250 1.263930 1.9292 78.72 -0.2431 0.0204 0.2634 1011.2657 0.136068 -384.605363 -384.598279 -384.597335 -384.636555 29.016 -1734.700940 -1745.366083 -1754.848999 -1618.390264 34197 gdb_34198 C#CC12CC3CN(C1)C23 3.95914 1.404900 1.236210 1.4207 82.11 -0.2119 0.0333 0.2453 1036.4613 0.148748 -364.715263 -364.708056 -364.707112 -364.746568 29.573 -1791.393240 -1802.869753 -1812.945665 -1668.415909 34198 gdb_34199 C#CC12CC3OC(C1)C23 4.01925 1.397300 1.238250 1.1504 78.31 -0.2456 0.0351 0.2807 1016.8254 0.136203 -384.606930 -384.599843 -384.598899 -384.638135 29.029 -1735.684246 -1746.347507 -1755.830423 -1619.381728 34199 gdb_34200 C#CC12CN3CC(N1)C23 4.08588 1.423330 1.253560 1.0037 78.72 -0.2065 0.0239 0.2304 1010.5533 0.137209 -380.754989 -380.747932 -380.746988 -380.786179 28.851 -1667.717492 -1678.398950 -1687.881866 -1551.045371 34200 gdb_34201 C#CC12CN3CC(O1)C23 4.16769 1.445590 1.276540 0.6438 75.09 -0.2212 0.0105 0.2317 985.5330 0.124409 -400.633943 -400.627003 -400.626059 -400.665056 28.081 -1604.030976 -1613.897300 -1622.787220 -1494.048101 34201 gdb_34202 N#CC12CC3CC(C1)C23 3.83460 1.397430 1.229830 4.3879 79.92 -0.2829 0.0214 0.3043 1035.3322 0.150244 -364.792922 -364.785946 -364.785002 -364.824123 28.342 -1840.124962 -1851.746429 -1861.822341 -1717.082370 34202 gdb_34203 N#CC12CC3CC(C1)N23 3.92547 1.436200 1.263440 5.0257 75.90 -0.2482 0.0015 0.2497 1002.4372 0.138504 -380.831266 -380.824378 -380.823434 -380.862418 27.567 -1715.581996 -1726.369503 -1735.852419 -1598.886029 34203 gdb_34204 N#CC12CC3CC(N1)C23 3.95609 1.416620 1.248150 4.9582 76.42 -0.2422 0.0126 0.2547 1009.1208 0.138661 -380.832697 -380.825852 -380.824908 -380.863792 27.697 -1716.479961 -1727.294451 -1736.777367 -1599.748227 34204 gdb_34205 N#CC12CC3CC(O1)C23 4.03504 1.439840 1.271620 4.8668 72.86 -0.2664 -0.0016 0.2648 984.1114 0.125807 -400.710569 -400.703840 -400.702896 -400.741587 26.941 -1652.114480 -1662.113209 -1671.003129 -1542.071992 34205 gdb_34206 N#CC12CC3CN(C1)C23 3.94773 1.415780 1.243530 4.0264 76.28 -0.2302 0.0119 0.2421 1008.6645 0.138632 -380.822450 -380.815625 -380.814681 -380.853561 27.395 -1710.049876 -1720.876917 -1730.359833 -1593.328182 34206 gdb_34207 N#CC12CC3OC(C1)C23 4.00741 1.408630 1.246240 2.7615 72.56 -0.2622 0.0138 0.2760 988.7557 0.126085 -400.714249 -400.707545 -400.706601 -400.745263 26.836 -1654.423713 -1664.438130 -1673.328050 -1544.378715 34207 gdb_34208 N#CC12CN3CC(N1)C23 4.07606 1.433810 1.260630 4.2579 72.93 -0.2254 0.0021 0.2275 983.3236 0.126981 -396.861053 -396.854357 -396.853413 -396.892062 26.756 -1585.669435 -1595.688244 -1604.578164 -1475.261109 34208 gdb_34209 N#CC12CN3CC(O1)C23 4.15884 1.455690 1.283820 3.7799 69.34 -0.2406 -0.0121 0.2285 958.8817 0.114072 -416.737746 -416.731151 -416.730207 -416.768687 26.055 -1520.564121 -1529.757755 -1538.054679 -1416.850689 34209 gdb_34210 C#CC12CC3CC1C2C3 3.69523 1.354700 1.338700 1.1208 85.83 -0.2306 0.0569 0.2875 1041.7314 0.161913 -348.741567 -348.734526 -348.733582 -348.772628 29.832 -1956.503409 -1968.973267 -1979.642175 -1826.995591 34210 gdb_34211 C#CC12CC3CC1C2O3 3.87094 1.369790 1.350330 1.2667 78.34 -0.2272 0.0483 0.2756 1000.1243 0.137673 -384.658366 -384.651540 -384.650596 -384.689325 28.446 -1767.960799 -1778.787840 -1788.270756 -1651.503914 34211 gdb_34212 C#CC12CC3CC1N2C3 3.79810 1.385630 1.361540 2.0918 82.07 -0.2354 0.0419 0.2772 1012.7030 0.150063 -364.779159 -364.772256 -364.771312 -364.810129 28.939 -1831.488555 -1843.155830 -1853.231742 -1708.301009 34212 gdb_34213 C#CC12CC3OC1C2O3 4.07298 1.382970 1.366580 0.8182 70.62 -0.2395 0.0384 0.2779 958.2248 0.113561 -420.578241 -420.571671 -420.570727 -420.609079 26.885 -1581.348408 -1590.558357 -1598.855281 -1477.930532 34213 gdb_34214 C#CC12OC3CC1C2C3 3.79949 1.407710 1.397120 1.9217 78.47 -0.2271 0.0347 0.2618 987.6143 0.137588 -384.656680 -384.649893 -384.648948 -384.687577 28.378 -1766.902819 -1777.754332 -1787.236621 -1650.407028 34214 gdb_34215 C#CC12OC3CC1C2O3 4.00156 1.423180 1.407600 1.8800 70.88 -0.2350 0.0241 0.2591 946.8398 0.113456 -420.577056 -420.570518 -420.569574 -420.607834 26.834 -1580.604810 -1589.834840 -1598.131764 -1477.149283 34215 gdb_34216 N#CC12CC3CC1C2C3 3.68583 1.366180 1.348540 4.7160 79.91 -0.2714 0.0377 0.3091 1013.0321 0.151863 -364.850243 -364.843602 -364.842658 -364.881118 27.563 -1876.094405 -1887.926087 -1898.001999 -1752.847245 34216 gdb_34217 N#CC12CC3CC1C2O3 3.86006 1.381310 1.360300 4.1378 72.61 -0.2567 0.0283 0.2849 971.7393 0.127562 -400.765992 -400.759562 -400.758618 -400.796763 26.198 -1686.892912 -1697.079265 -1705.969185 -1576.695429 34217 gdb_34218 N#CC12CC3CC1N2C3 3.79016 1.396780 1.371310 5.3487 76.22 -0.2642 0.0211 0.2853 984.7581 0.139877 -380.885915 -380.879386 -380.878441 -380.916708 26.782 -1749.874735 -1760.887518 -1770.369806 -1632.953493 34218 gdb_34219 N#CC12CC3OC1C2O3 4.06105 1.394730 1.376540 2.9152 65.12 -0.2717 0.0172 0.2889 930.1424 0.103391 -436.684622 -436.678442 -436.677498 -436.715274 24.661 -1499.499271 -1508.064769 -1515.768697 -1402.342053 34219 gdb_34220 N#CC12CN3CC1C2C3 3.86095 1.380500 1.356950 3.8324 76.26 -0.2592 0.0317 0.2909 985.7509 0.140550 -380.880001 -380.873539 -380.872595 -380.910766 26.552 -1746.163647 -1757.218473 -1766.701389 -1629.224835 34220 gdb_34221 N#CC12NC3CC1C2C3 3.74758 1.396770 1.381490 4.8799 76.36 -0.2418 0.0242 0.2660 982.8947 0.140305 -380.885211 -380.878698 -380.877754 -380.915997 26.918 -1749.432969 -1760.455792 -1769.938708 -1632.507334 34221 gdb_34222 N#CC12OC3CC1C2C3 3.79358 1.418940 1.407400 5.2088 72.67 -0.2562 0.0131 0.2693 959.9959 0.127366 -400.762197 -400.755786 -400.754842 -400.792917 26.223 -1684.511515 -1694.709791 -1703.599711 -1574.282029 34222 gdb_34223 N#CC12OC3CC1C2O3 3.99585 1.434550 1.418160 4.4566 65.28 -0.2655 0.0016 0.2670 919.4399 0.103183 -436.681085 -436.674919 -436.673975 -436.711685 24.698 -1497.279772 -1505.854055 -1513.557983 -1400.089923 34223 gdb_34224 C#CC12CC3CC1CC23 3.24607 1.568940 1.357430 0.7634 86.15 -0.2422 0.0432 0.2854 1006.7583 0.161327 -348.694189 -348.687162 -348.686218 -348.725235 29.798 -1926.773287 -1939.251931 -1949.920839 -1797.256057 34224 gdb_34225 C#CC12CC3CC1CN23 3.38040 1.594580 1.391790 1.6573 82.26 -0.2321 0.0251 0.2572 975.5468 0.149532 -364.726778 -364.719869 -364.718925 -364.757736 29.023 -1798.619007 -1810.282516 -1820.358428 -1675.423930 34225 gdb_34226 C#CC12CC3CC1OC23 3.36343 1.573510 1.357710 1.6278 78.51 -0.2426 0.0352 0.2778 974.4921 0.137039 -384.614472 -384.607636 -384.606692 -384.645452 28.455 -1740.416919 -1751.237684 -1760.720601 -1623.973212 34226 gdb_34227 C#CC12CC3CN1CC23 3.33422 1.609260 1.395590 1.8410 82.59 -0.2273 0.0333 0.2606 973.4225 0.149531 -364.719188 -364.712300 -364.711355 -364.750126 28.988 -1793.856213 -1805.532901 -1815.608185 -1670.648586 34227 gdb_34228 C#CC12CC3OC1CC23 3.37179 1.584580 1.370900 1.1730 78.96 -0.2398 0.0343 0.2741 965.4179 0.136902 -384.614656 -384.607806 -384.606862 -384.645619 28.553 -1740.532381 -1751.344361 -1760.827277 -1624.078006 34228 gdb_34229 C#CC12CN3CC1CC23 3.36694 1.572800 1.364140 1.1612 82.39 -0.2263 0.0348 0.2610 984.2503 0.149690 -364.720817 -364.713913 -364.712969 -364.751811 28.947 -1794.878425 -1806.545073 -1816.620985 -1671.705939 34229 gdb_34230 C#CC12NC3CC1NC23 3.36425 1.595340 1.377120 1.5914 79.01 -0.2232 0.0294 0.2525 964.4287 0.138410 -380.770384 -380.763606 -380.762662 -380.801292 28.366 -1677.377993 -1688.234526 -1697.717442 -1560.528914 34230 gdb_34231 C#CC12NC3CC1OC23 3.41474 1.594460 1.374120 1.0557 75.00 -0.2351 0.0211 0.2563 950.3925 0.125473 -400.649509 -400.642789 -400.641845 -400.680422 27.783 -1613.798781 -1623.803157 -1632.693077 -1503.690404 34231 gdb_34232 C#CC12OC3CC1CC23 3.32202 1.606580 1.390790 1.8299 78.51 -0.2402 0.0186 0.2588 963.3933 0.136943 -384.614122 -384.607289 -384.606345 -384.645090 28.458 -1740.197291 -1751.019939 -1760.502855 -1623.746053 34232 gdb_34233 C#CC12OC3CC1NC23 3.39663 1.609250 1.393170 1.8572 75.17 -0.2396 0.0175 0.2570 945.5738 0.125482 -400.654306 -400.647607 -400.646662 -400.685189 27.720 -1616.808941 -1626.826495 -1635.715788 -1506.681739 34233 gdb_34234 C#CC12OC3CC1OC23 3.45045 1.606570 1.389430 0.4020 71.26 -0.2511 0.0091 0.2602 931.8700 0.112570 -420.532900 -420.526269 -420.525325 -420.563783 27.094 -1552.896522 -1562.068194 -1570.365118 -1449.506884 34234 gdb_34235 N#CC12CC3CC1CC23 3.23944 1.583600 1.367350 4.3655 80.20 -0.2834 0.0228 0.3063 979.7407 0.151244 -364.802252 -364.795606 -364.794662 -364.833121 27.594 -1845.979621 -1857.808165 -1867.884077 -1722.728696 34235 gdb_34236 N#CC12CC3CC1CN23 3.37382 1.609860 1.401530 4.6225 76.36 -0.2533 0.0039 0.2572 949.1927 0.139298 -380.832605 -380.826054 -380.825110 -380.863393 26.920 -1716.422230 -1727.421208 -1736.904124 -1599.497851 34236 gdb_34237 N#CC12CC3CC1NC23 3.31029 1.587890 1.370000 5.3302 76.72 -0.2528 0.0219 0.2747 961.7079 0.139831 -380.842511 -380.835994 -380.835050 -380.873302 26.859 -1722.638334 -1733.658647 -1743.141563 -1605.715837 34237 gdb_34238 N#CC12CC3CC1OC23 3.35916 1.587860 1.367590 4.4752 72.73 -0.2668 0.0135 0.2803 947.5176 0.126873 -400.721089 -400.714627 -400.713682 -400.751889 26.296 -1658.715875 -1668.882148 -1677.771441 -1548.536590 34238 gdb_34239 N#CC12CC3CN1CC23 3.32836 1.624900 1.406610 4.9686 76.64 -0.2486 0.0126 0.2613 946.7189 0.139330 -380.825261 -380.818736 -380.817792 -380.856028 26.866 -1711.813804 -1722.829097 -1732.312013 -1594.876247 34239 gdb_34240 N#CC12CC3OC1CC23 3.36556 1.598510 1.380410 3.3522 73.21 -0.2652 0.0132 0.2784 938.9081 0.126745 -400.721423 -400.714950 -400.714006 -400.752209 26.374 -1658.925463 -1669.084834 -1677.974754 -1548.737393 34240 gdb_34241 N#CC12CN3CC1CC23 3.35914 1.586900 1.373810 3.1373 76.58 -0.2477 0.0135 0.2612 957.4882 0.139508 -380.827736 -380.821199 -380.820255 -380.858561 26.805 -1713.366889 -1724.374652 -1733.857568 -1596.465727 34241 gdb_34242 N#CC12NC3CC1CC23 3.28533 1.606920 1.384970 4.3353 76.59 -0.2448 0.0083 0.2531 955.6963 0.139607 -380.835649 -380.829098 -380.828154 -380.866470 26.999 -1718.332368 -1729.331345 -1738.814261 -1601.428696 34242 gdb_34243 N#CC12NC3CC1NC23 3.35942 1.610730 1.387690 5.0999 73.20 -0.2429 0.0076 0.2506 937.6330 0.128146 -396.875868 -396.869445 -396.868501 -396.906607 26.287 -1594.965981 -1605.156099 -1614.046019 -1484.388227 34243 gdb_34244 N#CC12NC3CC1OC23 3.41030 1.608120 1.383850 3.9742 69.29 -0.2573 -0.0015 0.2558 924.1222 0.115153 -416.753921 -416.747553 -416.746609 -416.784666 25.725 -1530.714079 -1540.050158 -1548.347082 -1426.877655 34244 gdb_34245 N#CC12OC3CC1CC23 3.31809 1.620490 1.400540 4.7757 72.68 -0.2665 -0.0040 0.2625 937.3453 0.126661 -400.718490 -400.712011 -400.711067 -400.749290 26.388 -1657.084979 -1667.240585 -1676.130505 -1546.905694 34245 gdb_34246 N#CC12OC3CC1NC23 3.39366 1.623640 1.403160 5.4600 69.40 -0.2588 -0.0053 0.2535 919.4103 0.115173 -416.758115 -416.751766 -416.750822 -416.788827 25.672 -1533.345852 -1542.693853 -1550.990777 -1429.488720 34246 gdb_34247 N#CC12OC3CC1OC23 3.44736 1.619030 1.398350 4.1330 65.60 -0.2739 -0.0147 0.2592 906.3247 0.102185 -436.635628 -436.629339 -436.628395 -436.666343 25.085 -1468.755096 -1477.252195 -1484.956123 -1371.637410 34247 gdb_34248 C#CC12CC3CCC1C23 4.01509 1.292980 1.168470 1.0547 86.67 -0.2298 0.0440 0.2737 1103.7343 0.160863 -348.710185 -348.702736 -348.701792 -348.741727 30.675 -1936.810921 -1949.024756 -1959.693664 -1807.604935 34248 gdb_34249 C#CC12CC3CCC1N23 4.18426 1.313740 1.183320 1.9256 82.83 -0.2299 0.0251 0.2550 1076.7124 0.149209 -364.754154 -364.746810 -364.745866 -364.785648 29.783 -1815.797693 -1827.188236 -1837.264148 -1692.938961 34249 gdb_34250 C#CC12CC3CCN1C23 4.10996 1.327460 1.202080 1.8664 83.05 -0.2371 0.0336 0.2708 1068.2774 0.149022 -364.746063 -364.738799 -364.737854 -364.777452 29.713 -1810.720518 -1822.161262 -1832.236546 -1687.795897 34250 gdb_34251 C#CC12CC3COC1C23 4.19085 1.317490 1.192750 1.7447 79.76 -0.2244 0.0366 0.2610 1053.6988 0.136753 -384.626814 -384.619640 -384.618695 -384.658169 29.094 -1748.161635 -1758.770303 -1768.252591 -1631.953244 34251 gdb_34252 C#CC12CC3OCC1C23 4.25661 1.298300 1.179650 0.9050 79.18 -0.2391 0.0342 0.2733 1056.6205 0.136801 -384.628929 -384.621752 -384.620808 -384.660286 29.097 -1749.488817 -1760.095602 -1769.578518 -1633.281680 34252 gdb_34253 C#CC12CN3CCC1C23 4.17729 1.311920 1.185370 1.2239 83.05 -0.2238 0.0374 0.2612 1073.7648 0.149273 -364.740628 -364.733379 -364.732434 -364.772003 29.678 -1807.310006 -1818.760163 -1828.835447 -1684.376601 34253 gdb_34254 C#CC12NC3COC1C23 4.27417 1.342810 1.217670 2.6299 76.47 -0.2130 0.0229 0.2360 1024.0562 0.125144 -400.655461 -400.648425 -400.647481 -400.686713 28.418 -1617.533714 -1627.339797 -1636.229718 -1507.638063 34254 gdb_34255 C#CC12OC3CCC1C23 4.18337 1.336710 1.220810 1.9914 79.48 -0.2225 0.0205 0.2430 1046.5461 0.136493 -384.625425 -384.618222 -384.617278 -384.656817 29.185 -1747.290025 -1757.880495 -1767.363411 -1631.104851 34255 gdb_34256 C#CC12OC3COC1C23 4.34230 1.362500 1.241030 2.2361 72.86 -0.2186 0.0107 0.2293 999.5353 0.112232 -420.537095 -420.530170 -420.529225 -420.568291 27.629 -1555.528923 -1564.516106 -1572.812403 -1452.335695 34256 gdb_34257 N#CC12CC3CCC1C23 4.00451 1.302420 1.175130 4.6792 80.53 -0.2686 0.0236 0.2922 1074.5600 0.150856 -364.818307 -364.811265 -364.810321 -364.849654 28.385 -1856.054278 -1867.634329 -1877.710241 -1733.103302 34257 gdb_34258 N#CC12CC3CCC1N23 4.17246 1.322800 1.189140 5.1020 76.74 -0.2581 0.0035 0.2616 1048.6225 0.139057 -380.859975 -380.853016 -380.852071 -380.891280 27.600 -1733.597151 -1744.340106 -1753.822394 -1616.997194 34258 gdb_34259 N#CC12CC3CCN1C23 4.09897 1.337190 1.208650 5.3068 76.96 -0.2646 0.0123 0.2769 1039.9067 0.138880 -380.852516 -380.845625 -380.844681 -380.883730 27.547 -1728.916562 -1739.702187 -1749.185103 -1612.259501 34259 gdb_34260 N#CC12CC3COC1C23 4.18031 1.327110 1.199460 4.7383 73.72 -0.2514 0.0159 0.2673 1024.9260 0.126688 -400.733883 -400.727107 -400.726163 -400.765048 26.840 -1666.744225 -1676.713461 -1685.603381 -1556.793981 34260 gdb_34261 N#CC12CC3OCC1C23 4.24569 1.307720 1.186520 3.0428 73.24 -0.2630 0.0134 0.2764 1027.6367 0.126724 -400.735862 -400.729084 -400.728139 -400.767026 26.849 -1667.986065 -1677.954046 -1686.843338 -1558.035194 34261 gdb_34262 N#CC12CN3CCC1C23 4.16644 1.321180 1.191810 4.1187 77.03 -0.2443 0.0161 0.2604 1045.0161 0.139188 -380.847466 -380.840610 -380.839666 -380.878654 27.444 -1725.747641 -1736.555229 -1746.038145 -1609.074266 34262 gdb_34263 N#CC12NC3CCC1C23 4.12028 1.324460 1.203870 4.4623 77.19 -0.2336 0.0098 0.2434 1043.3767 0.139214 -380.848594 -380.841675 -380.840730 -380.879844 27.780 -1726.455472 -1737.223526 -1746.705814 -1609.821001 34263 gdb_34264 N#CC12NC3CNC1C23 4.19762 1.343070 1.213970 5.2940 74.13 -0.2286 0.0082 0.2368 1017.8124 0.127557 -396.880645 -396.873820 -396.872876 -396.911802 27.308 -1597.963591 -1607.901451 -1616.791371 -1487.648136 34264 gdb_34265 N#CC12NC3COC1C23 4.26276 1.352480 1.224270 4.8356 70.48 -0.2372 0.0006 0.2378 996.0482 0.114919 -416.760400 -416.753739 -416.752795 -416.791475 26.265 -1534.779710 -1543.931929 -1552.228853 -1431.150364 34265 gdb_34266 N#CC12OC3CCC1C23 4.17825 1.345680 1.227150 5.0958 73.44 -0.2502 -0.0023 0.2479 1018.6884 0.126272 -400.730032 -400.723205 -400.722261 -400.761247 27.040 -1664.327688 -1674.264921 -1683.154841 -1554.408819 34266 gdb_34267 N#CC12OC3CNC1C23 4.26425 1.363540 1.238120 5.8585 70.39 -0.2325 -0.0044 0.2280 993.0932 0.114631 -416.761749 -416.755027 -416.754083 -416.792853 26.552 -1535.626220 -1544.740160 -1553.037084 -1432.015071 34267 gdb_34268 N#CC12OC3COC1C23 4.33839 1.371640 1.247470 4.9766 66.89 -0.2441 -0.0126 0.2315 972.0323 0.101976 -436.640469 -436.633915 -436.632971 -436.671488 25.501 -1471.792867 -1480.123676 -1487.827604 -1374.865944 34268 gdb_34269 C#CC12CC=C3CC1C23 3.72441 1.500710 1.216720 0.5883 86.80 -0.2154 -0.0378 0.1776 1020.0665 0.135392 -347.418432 -347.411176 -347.410232 -347.449651 29.872 -1754.075908 -1764.633747 -1774.116663 -1638.038198 34269 gdb_34270 C#CC12CC=C3CN1C23 3.76700 1.534970 1.243590 0.9205 83.98 -0.2174 -0.0435 0.1739 990.9023 0.123438 -363.450296 -363.443077 -363.442133 -363.481503 29.259 -1625.466683 -1635.158560 -1644.048480 -1515.798818 34270 gdb_34271 C#CC12CN=C3CC1N23 3.94132 1.544840 1.241010 2.0752 77.92 -0.2446 -0.0519 0.1927 971.1437 0.112290 -379.529654 -379.522706 -379.521762 -379.560701 27.909 -1526.660371 -1535.633122 -1543.930046 -1423.269478 34271 gdb_34272 C#CC12CN=C3NC1C23 3.85170 1.512380 1.225520 3.3128 78.61 -0.2331 -0.0622 0.1708 979.0841 0.111366 -379.491797 -379.484677 -379.483733 -379.522969 28.751 -1502.904763 -1511.769582 -1520.066506 -1399.592309 34272 gdb_34273 C#CC12CN=C3OC1C23 3.85597 1.519060 1.225170 3.2298 74.55 -0.2286 -0.0678 0.1608 963.0909 0.098297 -399.370237 -399.363052 -399.362107 -399.401523 28.484 -1438.895707 -1446.831186 -1454.534487 -1342.392353 34273 gdb_34274 N#CC12CC=C3CC1C23 3.70721 1.516290 1.225070 3.7184 80.62 -0.2331 -0.0546 0.1785 991.9972 0.125262 -363.525739 -363.518864 -363.517920 -363.556778 27.670 -1672.807845 -1682.715584 -1691.605504 -1563.034558 34274 gdb_34275 N#CC12CC=C3CN1C23 3.75622 1.551630 1.253890 4.2417 77.66 -0.2363 -0.0617 0.1746 962.5214 0.113275 -379.555585 -379.548755 -379.547811 -379.586597 27.078 -1542.932307 -1551.979104 -1560.276028 -1439.519451 34275 gdb_34276 N#CC12CN=C3CC1N23 3.92462 1.558810 1.248040 3.3130 72.01 -0.2645 -0.0713 0.1933 944.6133 0.101942 -395.633247 -395.626647 -395.625703 -395.664120 25.873 -1443.061740 -1451.363684 -1459.067612 -1345.939034 34276 gdb_34277 N#CC12CN=C3NC1C23 3.83117 1.528070 1.233990 3.1124 72.60 -0.2520 -0.0814 0.1706 951.4438 0.101102 -395.596618 -395.589869 -395.588925 -395.627610 26.614 -1420.076712 -1428.285158 -1435.989086 -1323.028680 34277 gdb_34278 N#CC12CN=C3OC1C23 3.83136 1.535120 1.233250 2.0960 68.61 -0.2496 -0.0882 0.1614 935.8042 0.088067 -415.474231 -415.467418 -415.466474 -415.505335 26.333 -1355.548707 -1362.828439 -1369.939371 -1265.308520 34278 gdb_34279 C#CC12CC(CO1)C=C2 3.50226 1.488190 1.343180 1.7835 78.82 -0.2419 -0.0007 0.2412 991.6031 0.136735 -384.648935 -384.641797 -384.640853 -384.680090 29.501 -1762.042762 -1772.674019 -1782.156935 -1645.708868 34279 gdb_34280 C#CC12CCC(C1)C=C2 3.37068 1.431750 1.293620 0.9013 85.66 -0.2395 0.0155 0.2550 1046.2593 0.161225 -348.733932 -348.726540 -348.725596 -348.765282 30.938 -1951.712377 -1963.961980 -1974.630888 -1822.385910 34280 gdb_34281 C#CC12CCC(O1)C=C2 3.45770 1.493410 1.338820 1.8243 78.13 -0.2511 0.0055 0.2566 995.0757 0.136801 -384.652528 -384.645344 -384.644400 -384.683765 29.560 -1764.297402 -1774.899794 -1784.382710 -1648.014964 34281 gdb_34282 C#CC12COC(C1)C=C2 3.50574 1.455530 1.315570 1.0829 78.34 -0.2441 0.0013 0.2454 998.7959 0.137001 -384.650667 -384.643517 -384.642573 -384.681865 29.472 -1763.129608 -1773.753335 -1783.236251 -1646.822697 34282 gdb_34283 C#CC12COC(O1)C=C2 3.62262 1.514130 1.360720 1.6949 70.77 -0.2533 -0.0083 0.2450 948.7234 0.112608 -420.572533 -420.565609 -420.564665 -420.603604 28.028 -1577.766586 -1586.754398 -1595.051322 -1474.494920 34283 gdb_34284 C#CC12OCC(O1)C=C2 3.61464 1.548950 1.390400 1.7192 71.11 -0.2514 -0.0101 0.2413 941.2887 0.112393 -420.570266 -420.563350 -420.562406 -420.601301 28.061 -1576.344024 -1585.336855 -1593.633779 -1473.049767 34284 gdb_34285 N#CC12CC(CN1)C=C2 3.43105 1.479350 1.331910 4.4729 76.41 -0.2423 -0.0079 0.2344 987.5561 0.139382 -380.874407 -380.867493 -380.866549 -380.905470 28.240 -1742.653361 -1753.424553 -1762.907469 -1625.901547 34285 gdb_34286 N#CC12CC(CO1)C=C2 3.49607 1.501350 1.353470 5.0959 73.15 -0.2639 -0.0197 0.2442 964.3995 0.126468 -400.754582 -400.747800 -400.746856 -400.785556 27.434 -1679.733034 -1689.698504 -1698.588424 -1569.662935 34286 gdb_34287 N#CC12CCC(C1)C=C2 3.36119 1.444430 1.303510 4.4583 79.96 -0.2592 -0.0019 0.2573 1018.2263 0.151079 -364.842500 -364.835479 -364.834535 -364.873664 28.785 -1871.235603 -1882.828832 -1892.904744 -1748.169793 34287 gdb_34288 N#CC12CCC(N1)C=C2 3.41294 1.476670 1.329640 4.7688 76.26 -0.2560 -0.0049 0.2511 990.3078 0.139470 -380.877007 -380.870108 -380.869163 -380.908083 28.131 -1744.284885 -1755.065489 -1764.547778 -1627.541228 34288 gdb_34289 N#CC12CCC(O1)C=C2 3.45142 1.506670 1.348490 4.9865 72.56 -0.2708 -0.0132 0.2576 968.0879 0.126508 -400.757988 -400.751157 -400.750213 -400.789045 27.505 -1681.870330 -1691.805052 -1700.694972 -1571.852314 34289 gdb_34290 N#CC12COC(C1)C=C2 3.49560 1.468050 1.325590 3.2970 72.86 -0.2630 -0.0167 0.2463 971.2979 0.126772 -400.757498 -400.750709 -400.749765 -400.788514 27.362 -1681.562850 -1691.523928 -1700.413848 -1571.519107 34290 gdb_34291 N#CC12COC(O1)C=C2 3.61621 1.527120 1.370340 3.6590 65.42 -0.2732 -0.0279 0.2453 922.3025 0.102216 -436.675764 -436.669178 -436.668234 -436.706662 26.027 -1493.940797 -1502.251526 -1509.955454 -1396.937945 34291 gdb_34292 N#CC12OCC(O1)C=C2 3.61132 1.562480 1.400080 5.3186 65.59 -0.2724 -0.0304 0.2421 915.2461 0.101982 -436.672749 -436.666169 -436.665224 -436.703606 26.094 -1492.048857 -1500.363351 -1508.066652 -1395.020278 34292 gdb_34293 C#CC12CC(CO1)CO2 3.41929 1.498980 1.338600 2.6347 73.58 -0.2513 0.0367 0.2880 992.6942 0.136753 -421.792739 -421.785505 -421.784560 -421.824166 29.175 -1715.605213 -1726.175603 -1735.657891 -1599.185979 34293 gdb_34294 C#CC12CCC(C1)OC2 3.28533 1.411860 1.264570 1.2458 80.51 -0.2438 0.0478 0.2916 1054.7229 0.161089 -385.871850 -385.864281 -385.863337 -385.903552 30.850 -1901.581311 -1913.719217 -1924.388125 -1772.219703 34294 gdb_34295 C#CC12CCC(CC1)C2 3.14572 1.390290 1.242700 0.8738 87.55 -0.2510 0.0562 0.3072 1103.6436 0.185271 -349.951878 -349.944062 -349.943118 -349.983771 32.328 -2088.132834 -2101.893479 -2113.748379 -1945.776142 34295 gdb_34296 C#CC12CCC(CC1)O2 3.21133 1.453550 1.284610 1.6922 80.21 -0.2541 0.0339 0.2880 1051.6182 0.161058 -385.875097 -385.867491 -385.866546 -385.906917 30.897 -1903.618833 -1915.733521 -1926.401802 -1774.331271 34296 gdb_34297 C#CC12CCC(CO1)C2 3.27610 1.439950 1.290410 1.9225 80.77 -0.2394 0.0407 0.2801 1048.1974 0.160788 -385.869845 -385.862286 -385.861342 -385.901515 30.890 -1900.323155 -1912.467337 -1923.136245 -1770.941467 34297 gdb_34298 C#CC12CCC(CO1)O2 3.36675 1.502880 1.333190 1.8161 73.14 -0.2563 0.0271 0.2834 997.0721 0.136834 -421.796573 -421.789273 -421.788329 -421.828104 29.269 -1718.011083 -1728.540056 -1738.022972 -1601.657109 34298 gdb_34299 C#CC12CCC(OC1)O2 3.37586 1.473280 1.306710 1.6941 73.07 -0.2565 0.0218 0.2783 1003.5598 0.137060 -421.799177 -421.791866 -421.790922 -421.830744 29.236 -1719.645116 -1730.167187 -1739.650103 -1603.313733 34299 gdb_34300 C#CC12COC(C1)OC2 3.43206 1.435940 1.285640 1.9366 73.01 -0.2553 0.0373 0.2925 1006.7508 0.137355 -421.797135 -421.789885 -421.788941 -421.828631 29.085 -1718.363743 -1728.924092 -1738.407008 -1601.987806 34300 gdb_34301 C#CC12COC(CO1)C2 3.41891 1.461160 1.311740 1.3442 73.73 -0.2466 0.0289 0.2755 1000.6860 0.136708 -421.787210 -421.779916 -421.778972 -421.818680 29.363 -1712.135716 -1722.668455 -1732.151371 -1595.743464 34301 gdb_34302 N#CC12CC(CO1)CO2 3.41544 1.510940 1.348320 5.9078 68.17 -0.2740 0.0162 0.2902 966.1192 0.126418 -437.896736 -437.889843 -437.888899 -437.927981 27.198 -1632.260096 -1642.155285 -1651.045205 -1522.104028 34302 gdb_34303 N#CC12CCC(C1)OC2 3.27461 1.423670 1.273840 3.4407 75.06 -0.2610 0.0280 0.2890 1026.9104 0.150904 -401.979330 -401.972126 -401.971182 -402.010851 28.728 -1820.421807 -1831.899574 -1841.975486 -1697.323994 34303 gdb_34304 N#CC12CCC(CC1)C2 3.13624 1.402190 1.251940 4.4066 81.92 -0.3004 0.0378 0.3382 1075.2973 0.175165 -366.061042 -366.053599 -366.052654 -366.092752 30.170 -2008.030055 -2021.135580 -2032.396857 -1871.935903 34304 gdb_34305 N#CC12CCC(CC1)N2 3.17539 1.436920 1.275960 4.5728 78.39 -0.2552 0.0233 0.2786 1046.6564 0.163755 -382.099852 -382.092541 -382.091597 -382.131472 29.476 -1883.779508 -1896.078684 -1906.747592 -1754.006254 34305 gdb_34306 N#CC12CCC(CC1)O2 3.20430 1.466200 1.293670 4.9106 74.71 -0.2785 0.0132 0.2916 1024.3153 0.150808 -401.981290 -401.974039 -401.973095 -402.012927 28.831 -1821.651724 -1833.099999 -1843.175911 -1698.626702 34306 gdb_34307 N#CC12CCC(CN1)C2 3.21318 1.429130 1.276220 4.9012 78.51 -0.2349 0.0330 0.2679 1045.6087 0.163530 -382.096772 -382.089440 -382.088495 -382.128342 29.641 -1881.846780 -1894.132779 -1904.801059 -1752.042151 34307 gdb_34308 N#CC12CCC(CO1)C2 3.26950 1.451970 1.299810 5.1166 75.23 -0.2631 0.0207 0.2838 1020.7322 0.150549 -401.976352 -401.969148 -401.968204 -402.007841 28.831 -1818.553085 -1830.030852 -1840.106764 -1695.435192 34308 gdb_34309 N#CC12CCC(CO1)O2 3.36306 1.515270 1.342230 5.3690 67.77 -0.2788 0.0057 0.2845 970.7010 0.126440 -437.900141 -437.893172 -437.892227 -437.931498 27.318 -1634.396764 -1644.244262 -1653.133555 -1524.310977 34309 gdb_34310 N#CC12CCC(OC1)O2 3.36822 1.485790 1.315830 3.7162 67.75 -0.2755 -0.0003 0.2751 976.7577 0.126715 -437.903184 -437.896213 -437.895269 -437.934578 27.224 -1636.306274 -1646.152517 -1655.042437 -1526.243705 34310 gdb_34311 N#CC12CCN(CC1)C2 3.27335 1.413770 1.270390 3.6183 78.66 -0.2437 0.0313 0.2750 1044.8767 0.163905 -382.091765 -382.084577 -382.083633 -382.123223 29.102 -1878.704843 -1891.081203 -1901.750111 -1748.829932 34311 gdb_34312 N#CC12CNC(CN1)C2 3.28637 1.443320 1.288950 4.2397 75.17 -0.2393 0.0277 0.2670 1018.5931 0.152171 -398.133552 -398.126329 -398.125385 -398.165043 29.023 -1756.322390 -1767.787607 -1777.863519 -1632.845561 34312 gdb_34313 N#CC12CNC(CO1)C2 3.34482 1.464760 1.311480 4.7398 71.88 -0.2473 0.0147 0.2620 994.5275 0.139221 -418.011988 -418.004907 -418.003963 -418.043369 28.209 -1692.310824 -1702.976595 -1712.459511 -1575.502534 34313 gdb_34314 N#CC12COC(C1)OC2 3.42078 1.447720 1.295070 1.9070 67.78 -0.2733 0.0161 0.2894 979.4127 0.127098 -437.902762 -437.895868 -437.894924 -437.934079 26.998 -1636.041465 -1645.936027 -1654.825947 -1525.930578 34314 gdb_34315 N#CC12COC(CN1)C2 3.35546 1.450920 1.298740 3.5173 71.70 -0.2416 0.0204 0.2620 997.5478 0.139336 -418.014032 -418.006958 -418.006014 -418.045403 28.143 -1693.593453 -1704.263616 -1713.746532 -1576.778887 34315 gdb_34316 N#CC12COC(CO1)C2 3.41247 1.472750 1.321180 3.8667 68.35 -0.2675 0.0074 0.2749 973.7611 0.126383 -437.891786 -437.884839 -437.883894 -437.923077 27.343 -1629.153926 -1639.015230 -1647.904522 -1519.026724 34316 gdb_34317 C#CC12CCC1=CCC2 2.24762 1.778980 1.300480 0.8791 88.01 -0.2307 0.0145 0.2452 1059.4975 0.159572 -348.706379 -348.698329 -348.697385 -348.738664 32.161 -1934.422622 -1946.259324 -1956.928232 -1805.682875 34317 gdb_34318 C#CC12CCC1=CCO2 2.38688 1.816740 1.324620 1.6912 81.01 -0.2370 -0.0010 0.2361 1009.2768 0.135359 -384.621716 -384.613907 -384.612962 -384.653839 30.615 -1744.962594 -1755.172793 -1764.655082 -1629.236130 34318 gdb_34319 C#CC12CCC=C1CO2 2.35389 1.797030 1.315400 1.7089 80.55 -0.2445 -0.0027 0.2418 1015.8523 0.135621 -384.618895 -384.611128 -384.610184 -384.650953 30.511 -1743.192392 -1753.428946 -1762.911862 -1627.425139 34319 gdb_34320 C#CC12CNC1=NCC2 2.33669 1.832550 1.330360 2.4064 79.72 -0.2294 0.0159 0.2453 1003.5501 0.137283 -380.812152 -380.804481 -380.803537 -380.844053 30.283 -1703.587789 -1713.883956 -1723.366872 -1587.361827 34320 gdb_34321 C#CC12COC1=NCC2 2.34839 1.853910 1.337790 3.3171 75.06 -0.2485 0.0047 0.2532 983.8967 0.124709 -400.685555 -400.678026 -400.677082 -400.717411 29.304 -1636.417970 -1645.914691 -1654.804611 -1526.901334 34321 gdb_34322 N#CC12CCC1=CCC2 2.25454 1.797340 1.307530 4.3277 82.49 -0.2484 -0.0034 0.2450 1034.4685 0.149534 -364.815448 -364.807805 -364.806861 -364.847496 29.923 -1854.260230 -1865.463148 -1875.539060 -1731.749137 34322 gdb_34323 N#CC12CCC1=CCN2 2.32163 1.831100 1.316800 3.5706 79.50 -0.2346 -0.0096 0.2250 1007.3521 0.137974 -380.853539 -380.845970 -380.845026 -380.885513 29.410 -1729.558504 -1739.918677 -1749.401593 -1613.378350 34323 gdb_34324 N#CC12CCC1=CCO2 2.38601 1.839360 1.334730 4.6989 75.53 -0.2573 -0.0200 0.2373 983.8855 0.125111 -400.728665 -400.721210 -400.720266 -400.760618 28.533 -1663.469883 -1673.013040 -1681.902960 -1554.014116 34324 gdb_34325 N#CC12CCC=C1CN2 2.32762 1.805490 1.321620 3.3600 79.14 -0.2469 -0.0134 0.2335 1008.3734 0.138118 -380.850325 -380.842811 -380.841867 -380.882255 29.214 -1727.541690 -1737.936376 -1747.419292 -1611.333925 34325 gdb_34326 N#CC12CCC=C1CO2 2.36094 1.814610 1.325180 4.5739 75.04 -0.2638 -0.0224 0.2414 990.6186 0.125288 -400.725273 -400.717844 -400.716899 -400.757203 28.454 -1661.341373 -1670.900845 -1679.790137 -1551.871173 34326 gdb_34327 N#CC12CNC1=NCC2 2.34420 1.852580 1.338380 4.4900 74.46 -0.2491 -0.0028 0.2464 978.4945 0.127105 -396.919100 -396.911806 -396.910862 -396.950806 28.131 -1622.094450 -1631.738008 -1640.627928 -1512.123498 34327 gdb_34328 N#CC12COC1=NCC2 2.35558 1.873910 1.343410 3.8772 69.94 -0.2729 -0.0156 0.2573 959.7327 0.114440 -416.790965 -416.783803 -416.782859 -416.822631 27.199 -1553.959523 -1562.797359 -1571.094283 -1450.701034 34328 gdb_34329 C#CC12CCC1C1CC21 2.80018 1.581960 1.279340 0.7327 85.27 -0.2305 0.0407 0.2712 1051.0160 0.159401 -348.668227 -348.660534 -348.659590 -348.699940 31.718 -1910.481898 -1922.542621 -1933.211529 -1781.383217 34329 gdb_34330 C#CC12CCC1C1CN21 2.82879 1.625750 1.312110 2.0001 81.92 -0.2267 0.0294 0.2561 1019.0601 0.147607 -364.703516 -364.695981 -364.695037 -364.735077 30.866 -1784.021892 -1795.292581 -1805.368493 -1661.205203 34330 gdb_34331 C#CC12CCC1C1NC21 2.87832 1.586600 1.293850 1.4837 82.12 -0.2296 0.0387 0.2683 1025.5618 0.147921 -364.709122 -364.701542 -364.700598 -364.740799 30.935 -1787.539708 -1798.782159 -1808.858071 -1664.795810 34331 gdb_34332 C#CC12CCC1C1OC21 2.92231 1.590610 1.302120 1.2228 78.17 -0.2442 0.0307 0.2750 1005.2298 0.135124 -384.593624 -384.586115 -384.585171 -384.625316 30.183 -1727.334612 -1737.733063 -1747.215979 -1611.337690 34332 gdb_34333 C#CC12COC1C1CC21 2.96297 1.591130 1.288190 1.4414 77.83 -0.2439 0.0286 0.2726 1008.2776 0.135682 -384.590209 -384.582822 -384.581878 -384.621749 29.863 -1725.191668 -1735.666676 -1745.149592 -1609.099366 34333 gdb_34334 C#CC12COC1C1CN21 2.98821 1.634650 1.319750 0.2748 74.65 -0.2389 0.0158 0.2547 977.3449 0.123752 -400.623897 -400.616648 -400.615704 -400.655319 29.058 -1597.727020 -1607.399444 -1616.289364 -1487.938046 34334 gdb_34335 C#CC12COC1C1NC21 2.99370 1.602040 1.300820 2.6905 74.73 -0.2381 0.0263 0.2644 985.7401 0.124095 -400.626209 -400.618959 -400.618015 -400.657661 29.090 -1599.177821 -1608.849617 -1617.739537 -1489.407672 34335 gdb_34336 C#CC12COC1C1OC21 3.04431 1.605160 1.308620 2.3230 70.81 -0.2502 0.0179 0.2681 965.8242 0.111330 -420.509738 -420.502572 -420.501628 -420.541183 28.308 -1538.362159 -1547.198113 -1555.495037 -1435.325181 34336 gdb_34337 C#CC12OCC1C1CC21 2.98237 1.608340 1.318100 1.9620 78.16 -0.2450 0.0135 0.2585 999.7530 0.135543 -384.589736 -384.582348 -384.581404 -384.621261 29.910 -1724.894857 -1735.369237 -1744.852153 -1608.793141 34337 gdb_34338 C#CC12OCC1C1NC21 3.04259 1.616740 1.322630 3.0632 74.96 -0.2382 0.0121 0.2503 978.5362 0.123984 -400.625569 -400.618316 -400.617371 -400.657016 29.121 -1598.776215 -1608.446129 -1617.335422 -1489.002928 34338 gdb_34339 C#CC12OCC1C1OC21 3.08925 1.622130 1.331240 2.8306 71.09 -0.2494 0.0034 0.2528 958.2790 0.111224 -420.509427 -420.502254 -420.501310 -420.540870 28.345 -1538.167004 -1546.998565 -1555.295489 -1435.128771 34339 gdb_34340 C#CC12OCC1N1CC21 3.09828 1.608230 1.321570 0.3999 74.65 -0.2383 0.0028 0.2411 978.2085 0.123812 -400.624668 -400.617426 -400.616482 -400.656089 29.029 -1598.210830 -1607.887646 -1616.777566 -1488.421228 34340 gdb_34341 N#CC12CCC1C1CC21 2.79768 1.597160 1.288690 4.2580 79.43 -0.2579 0.0200 0.2779 1023.6993 0.149373 -364.776626 -364.769331 -364.768387 -364.808145 29.457 -1829.899075 -1841.320366 -1851.396279 -1707.056031 34341 gdb_34342 N#CC12CCC1C1CN21 2.82453 1.641930 1.321540 5.1955 76.02 -0.2485 0.0078 0.2563 992.4155 0.137444 -380.810266 -380.803104 -380.802159 -380.841645 28.706 -1702.404307 -1713.019876 -1722.502165 -1585.850785 34342 gdb_34343 N#CC12CCC1C1NC21 2.87519 1.602010 1.303410 4.0655 76.32 -0.2488 0.0179 0.2667 998.2613 0.137843 -380.817294 -380.810105 -380.809161 -380.848780 28.701 -1706.814440 -1717.413067 -1726.895983 -1590.328062 34343 gdb_34344 N#CC12CCC1C1OC21 2.92034 1.604830 1.311390 3.1074 72.46 -0.2792 0.0095 0.2886 978.3288 0.125034 -400.700767 -400.693650 -400.692706 -400.732260 27.956 -1645.963637 -1655.718892 -1664.608812 -1536.219216 34344 gdb_34345 N#CC12CCC1N1CC21 2.90993 1.596490 1.292380 4.1473 75.95 -0.2454 0.0098 0.2551 1001.6257 0.137681 -380.811824 -380.804680 -380.803735 -380.843210 28.593 -1703.381966 -1714.008831 -1723.491119 -1586.832837 34345 gdb_34346 N#CC12CCN1C1CC21 2.91721 1.636210 1.322240 4.7124 75.85 -0.2419 0.0037 0.2456 989.5699 0.137465 -380.809175 -380.802030 -380.801085 -380.840557 28.612 -1701.719694 -1712.345932 -1721.828220 -1585.168055 34346 gdb_34347 N#CC12CNC1C1CC21 2.88531 1.608830 1.293520 3.2355 76.07 -0.2408 0.0149 0.2557 999.4426 0.137989 -380.815323 -380.808142 -380.807198 -380.846766 28.775 -1705.577620 -1716.181267 -1725.664183 -1589.064259 34347 gdb_34348 N#CC12CNC1C1CN21 2.91209 1.652500 1.326010 4.3755 72.65 -0.2497 0.0028 0.2525 968.6885 0.126028 -396.848195 -396.841142 -396.840197 -396.879509 28.034 -1577.600924 -1587.395712 -1596.285005 -1467.383988 34348 gdb_34349 N#CC12CNC1C1NC21 2.92060 1.616110 1.306470 2.9767 72.98 -0.2355 0.0118 0.2473 977.0111 0.126375 -396.850531 -396.843467 -396.842523 -396.881912 28.046 -1579.066785 -1588.854671 -1597.744591 -1468.891892 34349 gdb_34350 N#CC12CNC1C1OC21 2.97105 1.618460 1.314030 2.1792 69.10 -0.2431 0.0034 0.2465 957.1957 0.113608 -416.734052 -416.727064 -416.726120 -416.765434 27.281 -1518.246103 -1527.193126 -1535.490050 -1414.809402 34350 gdb_34351 N#CC12COC1C1CC21 2.95961 1.606230 1.297360 3.2781 72.23 -0.2709 0.0063 0.2772 981.2858 0.125523 -400.696618 -400.689609 -400.688665 -400.727970 27.691 -1643.360102 -1653.183128 -1662.073048 -1533.527202 34351 gdb_34352 N#CC12COC1C1CN21 2.98304 1.650870 1.329200 3.6907 68.98 -0.2601 -0.0072 0.2530 950.9256 0.113507 -416.728522 -416.721635 -416.720691 -416.759760 26.957 -1514.775978 -1523.786380 -1532.083304 -1411.248916 34352 gdb_34353 N#CC12COC1C1NC21 2.99110 1.617380 1.310440 3.6722 69.18 -0.2561 0.0040 0.2601 958.6863 0.113865 -416.732477 -416.725597 -416.724653 -416.763748 26.950 -1517.257776 -1526.272570 -1534.569494 -1413.751422 34353 gdb_34354 N#CC12COC1C1OC21 3.04220 1.619700 1.318100 2.1733 65.34 -0.2726 -0.0050 0.2676 939.1052 0.101100 -436.614930 -436.608133 -436.607188 -436.646190 26.174 -1455.766914 -1463.945239 -1471.648540 -1358.991221 34354 gdb_34355 N#CC12NCC1C1CC21 2.90016 1.613780 1.311790 3.4486 76.30 -0.2422 0.0046 0.2468 995.0787 0.137826 -380.814844 -380.807638 -380.806694 -380.846305 28.866 -1705.277043 -1715.865002 -1725.347918 -1588.774977 34355 gdb_34356 N#CC12NCC1C1NC21 2.96306 1.621270 1.317740 3.4708 73.13 -0.2364 0.0024 0.2388 973.2281 0.126153 -396.849510 -396.842409 -396.841465 -396.880919 28.172 -1578.426098 -1588.190766 -1597.080686 -1468.268776 34356 gdb_34357 N#CC12NCC1C1OC21 3.00692 1.625020 1.326190 2.8694 69.28 -0.2447 -0.0060 0.2387 953.3100 0.113393 -416.733240 -416.726215 -416.725271 -416.764647 27.413 -1517.736566 -1526.660371 -1534.957295 -1414.315552 34357 gdb_34358 N#CC12NCC1N1CC21 3.01866 1.612090 1.315320 3.0757 72.73 -0.2480 -0.0057 0.2423 973.2012 0.126044 -396.849139 -396.842071 -396.841127 -396.880481 28.044 -1578.193293 -1587.978668 -1596.868588 -1467.993927 34358 gdb_34359 N#CC12OCC1C1CC21 2.98065 1.621970 1.326980 4.6204 72.37 -0.2720 -0.0086 0.2634 973.6754 0.125317 -400.694836 -400.687810 -400.686865 -400.726186 27.804 -1642.241881 -1652.054239 -1660.943532 -1532.407726 34359 gdb_34360 N#CC12OCC1C1NC21 3.04049 1.630940 1.332160 4.8553 69.23 -0.2563 -0.0102 0.2460 952.2465 0.113695 -416.730471 -416.723572 -416.722627 -416.761746 27.051 -1515.998993 -1525.001865 -1533.298161 -1412.495149 34360 gdb_34361 N#CC12OCC1C1OC21 3.08851 1.635060 1.340570 3.9662 65.43 -0.2754 -0.0196 0.2559 932.4022 0.100935 -436.613154 -436.606337 -436.605392 -436.644419 26.277 -1454.652458 -1462.818233 -1470.521533 -1357.879903 34361 gdb_34362 N#CC12OCC1N1CC21 3.09807 1.620890 1.330230 3.6014 68.96 -0.2584 -0.0202 0.2382 952.3758 0.113487 -416.728213 -416.721319 -416.720375 -416.759459 26.987 -1514.582078 -1523.588087 -1531.885011 -1411.060036 34362 gdb_34363 C#CC12CC=CC1CO2 2.74956 1.619730 1.305700 1.7017 79.21 -0.2471 0.0127 0.2598 1014.2696 0.135948 -384.646420 -384.638791 -384.637847 -384.678395 30.031 -1760.464577 -1770.787727 -1780.270643 -1644.645241 34363 gdb_34364 C#CC12CCC1C=CC2 2.60011 1.608630 1.272610 0.7044 86.29 -0.2412 0.0206 0.2618 1060.4827 0.159873 -348.724982 -348.717054 -348.716110 -348.757200 31.765 -1946.096172 -1958.009430 -1968.678338 -1817.314382 34364 gdb_34365 C#CC12CCC1N=CN2 2.73336 1.632160 1.304070 2.4763 78.84 -0.2196 0.0217 0.2413 1009.6082 0.136788 -380.834334 -380.826505 -380.825561 -380.866648 30.598 -1717.507193 -1727.704214 -1737.187130 -1601.540392 34365 gdb_34366 C#CC12CCC1N=CO2 2.70983 1.676340 1.331950 1.4585 74.72 -0.2498 0.0097 0.2595 985.3471 0.124620 -400.716016 -400.708500 -400.707556 -400.748215 29.039 -1655.532522 -1665.037401 -1673.927321 -1546.231122 34366 gdb_34367 C#CC12CCN1C=NC2 2.67255 1.687730 1.312300 2.4039 78.79 -0.2291 0.0115 0.2406 1003.1222 0.137043 -380.822447 -380.814793 -380.813848 -380.854579 29.707 -1710.047994 -1720.354829 -1729.837118 -1593.966986 34367 gdb_34368 C#CC12COC1C=CC2 2.66737 1.626030 1.279910 1.7289 78.63 -0.2466 0.0042 0.2508 1021.5723 0.136122 -384.644867 -384.637197 -384.636253 -384.677009 29.980 -1759.490055 -1769.787478 -1779.270394 -1643.775513 34368 gdb_34369 N#CC12CC=CC1CN2 2.61180 1.637120 1.302110 5.0682 77.07 -0.2412 0.0003 0.2416 1011.8320 0.138161 -380.870254 -380.862723 -380.861779 -380.902499 29.045 -1740.047316 -1750.431335 -1759.914251 -1624.037218 34369 gdb_34370 N#CC12CC=CC1CO2 2.74927 1.636320 1.314680 4.3908 73.69 -0.2659 -0.0035 0.2624 988.1519 0.125687 -400.752558 -400.745279 -400.744335 -400.784357 27.963 -1678.462956 -1688.116554 -1697.006474 -1568.910552 34370 gdb_34371 N#CC12CCC1C=CC2 2.59073 1.627410 1.281820 4.1882 80.70 -0.2572 0.0058 0.2630 1034.0125 0.149852 -364.833902 -364.826366 -364.825422 -364.865943 29.520 -1865.840281 -1877.110342 -1887.186254 -1743.324796 34371 gdb_34372 N#CC12CCC1N=CN2 2.72118 1.650290 1.312420 3.8839 73.40 -0.2389 0.0037 0.2426 984.0734 0.126584 -396.941131 -396.933673 -396.932729 -396.973274 28.458 -1635.919101 -1645.459747 -1654.349667 -1526.222370 34372 gdb_34373 N#CC12CCC1N=CO2 2.70762 1.694310 1.340150 3.2838 69.33 -0.2717 -0.0101 0.2616 959.8682 0.114324 -416.820457 -416.813308 -416.812364 -416.852420 26.964 -1572.466018 -1581.312012 -1589.608936 -1469.393900 34373 gdb_34374 N#CC12CCN1C=NC2 2.66048 1.708010 1.322070 4.1193 73.35 -0.2483 -0.0060 0.2422 977.5912 0.126809 -396.928427 -396.921130 -396.920186 -396.960391 27.605 -1627.947226 -1637.588902 -1646.478822 -1518.138171 34374 gdb_34375 N#CC12CNC1C=CC2 2.59645 1.642910 1.287790 2.9042 76.96 -0.2393 0.0015 0.2408 1013.6136 0.138517 -380.869982 -380.862496 -380.861552 -380.902250 28.814 -1739.876634 -1750.288891 -1759.771807 -1623.880968 34375 gdb_34376 N#CC12COC1C=CC2 2.66150 1.645030 1.288880 3.7794 73.24 -0.2649 -0.0118 0.2531 995.0341 0.125962 -400.751926 -400.744629 -400.743684 -400.783886 27.818 -1678.066370 -1687.708673 -1696.597966 -1568.614995 34376 gdb_34377 C#CC12CCC1CC=C2 2.50833 1.605980 1.288670 0.8222 86.82 -0.2430 0.0154 0.2585 1066.1835 0.159967 -348.725046 -348.717120 -348.716176 -348.757229 31.771 -1946.136332 -1958.050846 -1968.719754 -1817.332580 34377 gdb_34378 C#CC12CCC1NC=N2 2.62943 1.668010 1.323270 3.0029 78.78 -0.2258 0.0177 0.2434 1007.2735 0.136884 -380.834240 -380.826442 -380.825498 -380.866660 30.493 -1717.448207 -1727.664681 -1737.147597 -1601.547923 34378 gdb_34379 C#CC12CCC1OC=N2 2.69897 1.660560 1.335460 1.7478 74.37 -0.2552 0.0076 0.2629 987.2802 0.124715 -400.715329 -400.707836 -400.706892 -400.747409 29.041 -1655.101423 -1664.620735 -1673.510655 -1545.725349 34379 gdb_34380 C#CC12CCN1CC=C2 2.57323 1.671810 1.333130 1.4278 83.14 -0.2220 0.0096 0.2317 1025.9412 0.148229 -364.758473 -364.750736 -364.749792 -364.790450 30.805 -1818.507904 -1829.651837 -1839.727749 -1695.952259 34380 gdb_34381 C#CC12COC1CC=C2 2.65790 1.602300 1.290300 1.2044 79.59 -0.2500 0.0073 0.2573 1026.3567 0.136081 -384.646851 -384.639194 -384.638250 -384.678868 30.025 -1760.735033 -1771.040614 -1780.523530 -1644.942052 34381 gdb_34382 C#CC12OCC1CC=C2 2.65708 1.616480 1.310310 2.1440 79.73 -0.2441 -0.0030 0.2411 1021.9515 0.135964 -384.645060 -384.637359 -384.636414 -384.677256 30.059 -1759.611165 -1769.889134 -1779.371423 -1643.930508 34382 gdb_34383 N#CC12CCC1CC=C2 2.50650 1.621630 1.297690 4.3486 81.06 -0.2626 -0.0028 0.2598 1039.5848 0.149866 -364.833902 -364.826359 -364.825415 -364.865908 29.562 -1865.840281 -1877.105950 -1887.181862 -1743.302833 34383 gdb_34384 N#CC12CCC1NC=N2 2.62364 1.686730 1.332650 5.5726 73.25 -0.2431 -0.0011 0.2420 981.3318 0.126637 -396.942007 -396.934556 -396.933612 -396.974293 28.388 -1636.468798 -1646.013838 -1654.903758 -1526.861801 34384 gdb_34385 N#CC12CCC1OC=N2 2.69960 1.677650 1.343770 4.4677 68.95 -0.2746 -0.0123 0.2623 961.4020 0.114460 -416.821494 -416.814362 -416.813418 -416.853396 26.928 -1573.116745 -1581.973407 -1590.270331 -1470.006348 34385 gdb_34386 N#CC12CCN1CC=C2 2.56576 1.690670 1.341890 4.8051 77.42 -0.2409 -0.0092 0.2317 1000.2904 0.138055 -380.866054 -380.858678 -380.857734 -380.897874 28.669 -1737.411779 -1747.893062 -1757.375978 -1621.134989 34386 gdb_34387 N#CC12CNC1CC=C2 2.57333 1.630390 1.302260 3.4618 77.79 -0.2420 -0.0032 0.2387 1016.3188 0.138532 -380.872814 -380.865422 -380.864478 -380.904632 28.839 -1741.653740 -1752.124982 -1761.607898 -1625.375694 34387 gdb_34388 N#CC12COC1CC=C2 2.65530 1.618590 1.299160 3.3106 74.07 -0.2690 -0.0118 0.2572 999.7599 0.125900 -400.753741 -400.746464 -400.745520 -400.785557 27.872 -1679.205299 -1688.860152 -1697.750072 -1569.663563 34388 gdb_34389 N#CC12NCC1CC=C2 2.60175 1.627540 1.296260 3.6392 77.72 -0.2416 -0.0093 0.2323 1019.0817 0.138330 -380.869660 -380.862114 -380.861170 -380.902061 28.958 -1739.674576 -1750.049182 -1759.532098 -1623.762369 34389 gdb_34390 N#CC12OCC1CC=C2 2.65659 1.631790 1.318090 4.9205 73.96 -0.2667 -0.0231 0.2435 996.3953 0.125761 -400.750952 -400.743621 -400.742677 -400.782937 27.953 -1677.455176 -1687.076144 -1695.966064 -1568.019489 34390 gdb_34391 C#CC12CCC1CCC2 2.20101 1.679400 1.252340 0.7330 87.84 -0.2469 0.0508 0.2977 1112.6178 0.183818 -349.930106 -349.921777 -349.920832 -349.962885 33.319 -2074.470708 -2087.909441 -2099.763713 -1932.669989 34391 gdb_34392 C#CC12CCC1CCO2 2.57660 1.563320 1.293210 1.7935 80.88 -0.2449 0.0399 0.2847 1064.8062 0.159549 -385.852959 -385.844885 -385.843940 -385.885611 31.790 -1889.727038 -1901.548053 -1912.216333 -1760.961564 34392 gdb_34393 C#CC12CCC1COC2 2.61440 1.527220 1.262290 1.0579 81.00 -0.2496 0.0436 0.2933 1070.9945 0.160091 -385.852379 -385.844342 -385.843398 -385.885052 31.511 -1889.363083 -1901.207315 -1911.876223 -1760.610786 34393 gdb_34394 C#CC12CCC1OCC2 2.63906 1.515790 1.268210 1.2029 80.89 -0.2409 0.0470 0.2879 1071.0675 0.159925 -385.854395 -385.846378 -385.845433 -385.886854 31.720 -1890.628141 -1902.484924 -1913.153204 -1761.741558 34394 gdb_34395 C#CC12CCC1OCO2 2.69536 1.586620 1.310170 1.4487 73.70 -0.2526 0.0292 0.2818 1017.8691 0.135684 -421.777194 -421.769405 -421.768461 -421.809614 30.123 -1705.850586 -1716.072708 -1725.555624 -1590.054468 34395 gdb_34396 C#CC12CCCC1CO2 2.73256 1.505940 1.277060 1.8917 80.89 -0.2497 0.0289 0.2786 1069.5264 0.159917 -385.856742 -385.848777 -385.847833 -385.889016 31.575 -1892.100905 -1903.990318 -1914.659226 -1763.098232 34396 gdb_34397 C#CC12CCOC1CO2 2.84008 1.529250 1.296640 0.6885 73.96 -0.2488 0.0210 0.2698 1021.8887 0.135978 -421.776289 -421.768571 -421.767626 -421.808418 30.012 -1705.282690 -1715.549365 -1725.031654 -1589.303967 34397 gdb_34398 C#CC12COC1CCC2 2.32338 1.659090 1.253020 1.3819 80.55 -0.2512 0.0400 0.2912 1074.0433 0.160022 -385.852368 -385.844302 -385.843358 -385.884992 31.554 -1889.356180 -1901.182215 -1911.851123 -1760.573136 34398 gdb_34399 C#CC12COC1CCO2 2.72133 1.572290 1.301810 0.8163 73.83 -0.2528 0.0291 0.2819 1021.2692 0.135822 -421.775427 -421.767684 -421.766740 -421.807629 30.007 -1704.741778 -1714.992765 -1724.475681 -1588.808862 34399 gdb_34400 C#CC12COC1COC2 2.41246 1.676750 1.262950 1.0933 73.73 -0.2540 0.0319 0.2859 1029.9186 0.136098 -421.768044 -421.760201 -421.759257 -421.800574 29.848 -1700.108879 -1710.297115 -1719.780031 -1584.381786 34400 gdb_34401 C#CC12COCC1CO2 2.78850 1.542100 1.290160 2.2341 73.99 -0.2522 0.0188 0.2709 1023.4498 0.136089 -421.773143 -421.765443 -421.764498 -421.805276 29.804 -1703.308547 -1713.586517 -1723.068805 -1587.332334 34401 gdb_34402 N#CC12CCC1CCC2 2.20298 1.693300 1.258680 4.1881 82.25 -0.2918 0.0317 0.3235 1087.5463 0.173821 -366.039334 -366.031414 -366.030470 -366.071848 31.071 -1994.408090 -2007.214293 -2018.476197 -1858.818455 34402 gdb_34403 N#CC12CCC1CCN2 2.27225 1.701820 1.288100 5.0397 78.61 -0.2474 0.0293 0.2767 1057.7967 0.162218 -382.076709 -382.068826 -382.067882 -382.109347 30.583 -1869.257067 -1881.197308 -1891.866216 -1740.122618 34403 gdb_34404 N#CC12CCC1CCO2 2.55876 1.582380 1.302930 4.9301 75.41 -0.2701 0.0208 0.2909 1038.6024 0.149295 -401.960089 -401.952338 -401.951394 -401.992693 29.714 -1808.347906 -1819.482426 -1829.558338 -1685.929685 34404 gdb_34405 N#CC12CCC1COC2 2.60905 1.542620 1.271990 3.2657 75.53 -0.2732 0.0233 0.2966 1043.6860 0.149953 -401.960337 -401.952666 -401.951722 -401.992891 29.335 -1808.503528 -1819.688249 -1829.764161 -1686.053932 34405 gdb_34406 N#CC12CCC1OCC2 2.63417 1.531130 1.277220 3.9339 75.43 -0.2657 0.0267 0.2924 1043.9279 0.149819 -401.962620 -401.954986 -401.954041 -401.994901 29.519 -1809.936131 -1821.144070 -1831.219354 -1687.315225 34406 gdb_34407 N#CC12CCC1OCO2 2.67692 1.606110 1.319600 4.2765 68.39 -0.2785 0.0095 0.2880 992.1268 0.125359 -437.882772 -437.875303 -437.874359 -437.915119 28.089 -1623.497560 -1633.031304 -1641.921224 -1514.033007 34407 gdb_34408 N#CC12CCCC1CN2 2.60340 1.517020 1.273270 5.1617 78.70 -0.2417 0.0244 0.2661 1066.3034 0.162186 -382.080789 -382.073010 -382.072066 -382.113005 30.552 -1871.817304 -1883.822806 -1894.491714 -1742.418045 34408 gdb_34409 N#CC12CCCC1CO2 2.72500 1.520140 1.285330 4.6281 75.36 -0.2745 0.0084 0.2830 1043.2433 0.149674 -401.963282 -401.955664 -401.954720 -401.995387 29.509 -1810.351542 -1821.569521 -1831.645433 -1687.620195 34409 gdb_34410 N#CC12CCN1CCC2 2.55636 1.567210 1.299860 4.8846 78.86 -0.2348 0.0199 0.2547 1055.1741 0.162069 -382.075038 -382.067315 -382.066371 -382.107265 30.215 -1868.208500 -1880.249142 -1890.918050 -1738.816144 34410 gdb_34411 N#CC12CCNC1CN2 2.64855 1.529400 1.284200 4.4822 75.67 -0.2440 0.0214 0.2654 1040.6230 0.151198 -398.121075 -398.113483 -398.112538 -398.153113 29.802 -1748.492960 -1759.726626 -1769.801911 -1625.359379 34411 gdb_34412 N#CC12CCNC1CO2 2.77517 1.529510 1.298240 4.0362 72.39 -0.2500 0.0055 0.2555 1017.3305 0.138577 -418.003166 -417.995705 -417.994761 -418.035125 28.833 -1686.774940 -1697.202257 -1706.685173 -1570.329350 34412 gdb_34413 N#CC12CCOC1CN2 2.70689 1.541800 1.289860 4.6748 71.89 -0.2502 0.0162 0.2664 1019.6686 0.138242 -417.999746 -417.992224 -417.991280 -418.031824 28.976 -1684.628859 -1695.017898 -1704.500814 -1568.257943 34413 gdb_34414 N#CC12CCOC1CO2 2.83354 1.543520 1.305110 3.5918 68.59 -0.2744 -0.0005 0.2738 995.8331 0.125690 -437.881484 -437.874120 -437.873175 -437.913429 27.956 -1622.689328 -1632.288961 -1641.178253 -1512.972517 34414 gdb_34415 N#CC12CNC1CCN2 2.33725 1.707660 1.298930 4.2981 75.36 -0.2405 0.0248 0.2653 1031.6316 0.151103 -398.116223 -398.108544 -398.107599 -398.148477 29.748 -1745.448286 -1756.627359 -1766.702644 -1622.450247 34415 gdb_34416 N#CC12CNC1CCO2 2.63046 1.594570 1.313480 4.1972 72.29 -0.2483 0.0169 0.2652 1012.6068 0.138135 -417.999883 -417.992344 -417.991399 -418.031990 28.965 -1684.714828 -1695.093199 -1704.575488 -1568.362109 34416 gdb_34417 N#CC12CNC1COC2 2.35013 1.713660 1.278780 3.8231 72.26 -0.2527 0.0186 0.2713 1017.9482 0.138692 -417.994648 -417.987110 -417.986165 -418.026859 28.603 -1681.429818 -1691.808817 -1701.291106 -1565.142360 34417 gdb_34418 N#CC12COC1CCC2 2.32431 1.675230 1.259400 3.1914 75.22 -0.2686 0.0191 0.2876 1048.5046 0.149827 -401.959779 -401.952068 -401.951124 -401.992288 29.412 -1808.153378 -1819.312998 -1829.388910 -1685.675544 34418 gdb_34419 N#CC12COC1CCN2 2.39897 1.686930 1.289410 3.7589 71.68 -0.2570 0.0175 0.2745 1018.4286 0.138247 -417.996242 -417.988592 -417.987648 -418.028702 28.930 -1682.430068 -1692.738785 -1702.221701 -1566.298860 34419 gdb_34420 N#CC12COC1CCO2 2.70978 1.588930 1.310560 3.6562 68.53 -0.2750 0.0081 0.2831 995.3129 0.125465 -437.880428 -437.873010 -437.872066 -437.912497 27.994 -1622.026679 -1631.592426 -1640.482346 -1512.387679 34420 gdb_34421 N#CC12COC1COC2 2.41032 1.695930 1.270850 2.7340 68.47 -0.2768 0.0098 0.2867 1003.8039 0.125891 -437.873981 -437.866507 -437.865563 -437.906343 27.718 -1617.981128 -1627.511735 -1636.401655 -1508.525988 34421 gdb_34422 N#CC12COCC1CN2 2.68956 1.553540 1.287590 3.8900 71.95 -0.2494 0.0130 0.2624 1017.7335 0.138494 -417.997893 -417.990411 -417.989467 -418.029918 28.716 -1683.466085 -1693.880224 -1703.363140 -1567.061910 34422 gdb_34423 N#CC12COCC1CO2 2.78356 1.556090 1.299320 3.7707 68.61 -0.2758 -0.0029 0.2729 997.1911 0.125791 -437.878041 -437.870686 -437.869742 -437.910004 27.770 -1620.528815 -1630.134095 -1639.024015 -1510.823299 34423 gdb_34424 C#CC12CCC3C1CC23 2.98011 1.703930 1.260630 0.7225 85.96 -0.2495 0.0467 0.2962 1026.1385 0.160891 -348.691119 -348.683862 -348.682918 -348.722428 30.165 -1924.846834 -1937.181151 -1947.850059 -1795.494639 34424 gdb_34425 C#CC12CCC3C1CN23 3.09005 1.732700 1.292390 1.6804 82.50 -0.2286 0.0281 0.2567 994.4054 0.149071 -364.719014 -364.711858 -364.710914 -364.750239 29.463 -1793.747027 -1805.255542 -1815.331454 -1670.719495 34425 gdb_34426 C#CC12CCC3C1OC23 3.02127 1.717660 1.258330 2.2296 78.26 -0.2338 0.0381 0.2719 995.1191 0.136187 -384.598683 -384.591518 -384.590574 -384.630019 29.157 -1730.509180 -1741.123494 -1750.606410 -1614.288865 34426 gdb_34427 C#CC12CCN3C1CC23 3.09452 1.705810 1.272460 0.9139 82.51 -0.2337 0.0370 0.2707 1001.6417 0.148950 -364.722436 -364.715263 -364.714319 -364.753697 29.526 -1795.894362 -1807.392210 -1817.468122 -1672.889421 34427 gdb_34428 C#CC12COC3C1CC23 3.06160 1.724510 1.279850 1.1342 78.26 -0.2428 0.0369 0.2797 980.0808 0.136835 -384.610729 -384.603737 -384.602792 -384.641859 28.680 -1738.068153 -1748.791027 -1758.273315 -1621.718572 34428 gdb_34429 C#CC12COC3C1NC23 3.07522 1.732390 1.276540 0.4743 74.78 -0.2424 0.0354 0.2778 965.1050 0.125246 -400.639932 -400.633024 -400.632080 -400.671048 28.004 -1607.789127 -1617.675531 -1626.565451 -1497.808135 34429 gdb_34430 C#CC12COC3C1OC23 3.09855 1.734400 1.274240 1.1411 70.81 -0.2429 0.0276 0.2705 951.0170 0.112047 -420.515577 -420.508688 -420.507744 -420.546723 27.649 -1542.026184 -1551.035958 -1559.332882 -1438.801581 34430 gdb_34431 C#CC12OCC3C1CC23 3.02664 1.784530 1.305780 1.7747 78.60 -0.2366 0.0367 0.2733 972.4031 0.136640 -384.608485 -384.601519 -384.600575 -384.639559 28.663 -1736.660023 -1747.399212 -1756.882128 -1620.275301 34431 gdb_34432 C#CC12OCC3C1NC23 3.04689 1.793840 1.304060 2.4259 75.27 -0.2398 0.0346 0.2745 956.4603 0.125040 -400.637076 -400.630182 -400.629238 -400.668143 28.036 -1605.996961 -1615.892151 -1624.782071 -1495.985221 34432 gdb_34433 C#CC12OCC3C1OC23 3.06682 1.797640 1.302070 1.5474 71.25 -0.2445 0.0249 0.2694 941.9414 0.111854 -420.513735 -420.506864 -420.505920 -420.544830 27.651 -1540.870312 -1549.891382 -1558.188306 -1437.613706 34433 gdb_34434 N#CC12CCC3C1CC23 2.97784 1.722820 1.270880 4.3009 80.13 -0.2945 0.0273 0.3218 998.8054 0.150710 -364.799288 -364.792386 -364.791442 -364.830438 28.045 -1844.119684 -1855.787586 -1865.863499 -1721.045089 34434 gdb_34435 N#CC12CCC3C1CN23 3.08943 1.751450 1.302820 4.4886 76.70 -0.2500 0.0075 0.2575 967.6865 0.138769 -380.824981 -380.818170 -380.817225 -380.856047 27.418 -1711.638102 -1722.473927 -1731.956215 -1594.888170 34435 gdb_34436 N#CC12CCC3C1NC23 2.99865 1.732960 1.270100 5.6270 76.64 -0.2491 0.0255 0.2746 982.4593 0.139145 -380.829061 -380.822240 -380.821296 -380.860184 27.404 -1714.198338 -1725.027889 -1734.510805 -1597.484174 34436 gdb_34437 N#CC12CCC3C1OC23 3.02156 1.736470 1.268790 5.1481 72.57 -0.2547 0.0170 0.2718 967.9215 0.125983 -400.705489 -400.698689 -400.697745 -400.736640 27.042 -1648.926735 -1658.880910 -1667.770830 -1538.967705 34437 gdb_34438 N#CC12CCN3C1CC23 3.08880 1.724440 1.282190 2.9884 76.82 -0.2554 0.0167 0.2721 974.7586 0.138707 -380.829532 -380.822711 -380.821767 -380.860634 27.438 -1714.493895 -1725.323445 -1734.806361 -1597.766553 34438 gdb_34439 N#CC12CNC3C1NC23 3.04350 1.746150 1.280970 5.2261 73.04 -0.2385 0.0213 0.2598 956.9301 0.127811 -396.866666 -396.859986 -396.859042 -396.897659 26.774 -1589.191643 -1599.220492 -1608.110412 -1478.773277 34439 gdb_34440 N#CC12CNC3C1OC23 3.06417 1.749010 1.278630 4.7001 69.06 -0.2446 0.0128 0.2575 942.9609 0.114583 -416.742267 -416.735604 -416.734660 -416.773290 26.436 -1523.401089 -1532.552053 -1540.848977 -1419.739112 34440 gdb_34441 N#CC12COC3C1CC23 3.05864 1.742930 1.289810 3.0292 72.67 -0.2617 0.0163 0.2781 953.3404 0.126627 -400.717058 -400.710425 -400.709481 -400.748018 26.564 -1656.186386 -1666.245355 -1675.135276 -1546.107502 34441 gdb_34442 N#CC12COC3C1NC23 3.07733 1.750880 1.287280 4.0894 69.24 -0.2604 0.0141 0.2745 937.9566 0.115042 -416.745820 -416.739277 -416.738333 -416.776750 25.897 -1525.630629 -1534.856894 -1543.153818 -1421.910294 34442 gdb_34443 N#CC12COC3C1OC23 3.09805 1.752660 1.284290 3.3307 65.37 -0.2657 0.0053 0.2710 924.3891 0.101783 -436.620450 -436.613923 -436.612979 -436.651409 25.554 -1459.230764 -1467.578516 -1475.282444 -1362.266191 34443 gdb_34444 N#CC12NCC3C1CC23 3.00463 1.769930 1.296770 4.5318 76.60 -0.2397 0.0220 0.2616 968.8633 0.139252 -380.835307 -380.828555 -380.827610 -380.866296 27.444 -1718.117759 -1728.990608 -1738.472896 -1601.319509 34444 gdb_34445 N#CC12NCC3C1NC23 3.02631 1.780270 1.295930 5.7467 73.19 -0.2433 0.0200 0.2633 952.5505 0.127631 -396.864446 -396.857768 -396.856824 -396.895411 26.846 -1587.798573 -1597.828677 -1606.718597 -1477.362636 34445 gdb_34446 N#CC12NCC3C1OC23 3.04604 1.783860 1.293860 5.1324 69.20 -0.2462 0.0109 0.2572 938.3212 0.114429 -416.740569 -416.733912 -416.732968 -416.771558 26.478 -1522.335579 -1531.490308 -1539.787232 -1418.652267 34446 gdb_34447 N#CC12OCC3C1CC23 3.02432 1.804270 1.316330 5.0259 72.96 -0.2621 0.0159 0.2780 945.9810 0.126381 -400.713741 -400.707125 -400.706181 -400.744645 26.603 -1654.104939 -1664.174576 -1673.064496 -1543.990915 34447 gdb_34448 N#CC12OCC3C1NC23 3.04852 1.813630 1.315230 6.1334 69.62 -0.2576 0.0136 0.2712 929.8006 0.114749 -416.741852 -416.735310 -416.734366 -416.772736 26.004 -1523.140673 -1532.367565 -1540.664489 -1419.391473 34448 gdb_34449 N#CC12OCC3C1OC23 3.06665 1.817000 1.312590 5.2376 65.68 -0.2653 0.0027 0.2680 915.7767 0.101545 -436.617398 -436.610879 -436.609935 -436.648307 25.616 -1457.315606 -1465.668379 -1473.372307 -1360.319658 34449 gdb_34450 C#CC12CCC3CC1C23 3.47439 1.451160 1.222200 1.0013 85.71 -0.2325 0.0520 0.2845 1062.7340 0.160836 -348.707159 -348.699755 -348.698811 -348.738598 30.656 -1934.912079 -1947.154152 -1957.823060 -1805.641460 34450 gdb_34451 C#CC12CCC3CC1N23 3.54385 1.483470 1.243540 2.0151 81.88 -0.2330 0.0374 0.2704 1035.0087 0.149091 -364.750414 -364.743108 -364.742164 -364.781812 29.813 -1813.450809 -1824.865198 -1834.941110 -1690.531836 34451 gdb_34452 C#CC12CCC3CN1C23 3.55976 1.475110 1.243210 2.1884 82.05 -0.2282 0.0399 0.2681 1035.2697 0.149055 -364.741582 -364.734333 -364.733388 -364.772884 29.786 -1807.908650 -1819.358807 -1829.434091 -1684.929436 34452 gdb_34453 C#CC12CCC3OC1C23 3.65769 1.459010 1.239240 1.3789 78.43 -0.2232 0.0434 0.2666 1019.0425 0.136493 -384.624472 -384.617267 -384.616323 -384.655836 29.281 -1746.692009 -1757.281224 -1766.764140 -1630.489265 34453 gdb_34454 C#CC12COC3CC1C23 3.62721 1.474230 1.239720 1.3131 78.40 -0.2386 0.0406 0.2792 1015.9494 0.136798 -384.625758 -384.618604 -384.617660 -384.657058 29.090 -1747.498986 -1758.120203 -1767.603119 -1631.256081 34454 gdb_34455 C#CC12COC3CN1C23 3.70631 1.499410 1.260810 0.6254 74.74 -0.2387 0.0279 0.2667 989.0086 0.124886 -400.658290 -400.651275 -400.650330 -400.689471 28.279 -1619.308937 -1629.128198 -1638.017491 -1509.368733 34455 gdb_34456 C#CC12OCC3CC1C23 3.64226 1.507870 1.272060 2.0423 78.79 -0.2243 0.0345 0.2588 1005.1581 0.136536 -384.621944 -384.614831 -384.613887 -384.653172 29.063 -1745.105667 -1755.752612 -1765.235528 -1628.817581 34456 gdb_34457 C#CC12OCC3OC1C23 3.82352 1.516040 1.283020 2.2159 71.69 -0.2194 0.0218 0.2412 964.7422 0.112082 -420.533941 -420.527041 -420.526097 -420.565070 27.669 -1553.549759 -1562.552631 -1570.849555 -1450.314489 34457 gdb_34458 N#CC12CCC3CC1C23 3.46216 1.465160 1.231120 4.5652 79.85 -0.2712 0.0327 0.3038 1034.0346 0.150779 -364.815633 -364.808627 -364.807683 -364.846877 28.402 -1854.376319 -1865.978960 -1876.054872 -1731.360709 34458 gdb_34459 N#CC12CCC3CC1N23 3.53325 1.497280 1.251940 5.2451 76.08 -0.2588 0.0166 0.2753 1007.1745 0.138919 -380.856934 -380.850007 -380.849063 -380.888141 27.655 -1731.688897 -1742.451931 -1751.934847 -1615.027443 34459 gdb_34460 N#CC12CCC3CN1C23 3.54993 1.488480 1.251680 5.4326 76.19 -0.2523 0.0192 0.2716 1007.3723 0.138880 -380.848268 -380.841392 -380.840447 -380.879390 27.631 -1726.250904 -1737.045941 -1746.528229 -1609.536112 34460 gdb_34461 N#CC12CCC3OC1C23 3.64456 1.472300 1.247730 3.8721 72.71 -0.2501 0.0232 0.2734 990.9191 0.126373 -400.731772 -400.724961 -400.724017 -400.762944 27.053 -1665.419554 -1675.366826 -1684.256746 -1555.473702 34461 gdb_34462 N#CC12CCN3CC1C23 3.63447 1.476910 1.250440 3.6201 76.56 -0.2429 0.0249 0.2678 1003.5761 0.139152 -380.845792 -380.838980 -380.838036 -380.876872 27.452 -1724.697191 -1735.532389 -1745.015305 -1607.956044 34462 gdb_34463 N#CC12CNC3CN1C23 3.63055 1.500660 1.261800 4.7072 72.72 -0.2509 0.0142 0.2650 981.6988 0.127635 -396.885276 -396.878548 -396.877603 -396.916282 26.952 -1600.869585 -1610.868314 -1619.757606 -1490.459377 34463 gdb_34464 N#CC12COC3CC1C23 3.61412 1.488170 1.248920 3.7103 72.73 -0.2626 0.0200 0.2826 987.6637 0.126673 -400.732510 -400.725750 -400.724806 -400.763612 26.872 -1665.882655 -1675.861931 -1684.751851 -1555.892878 34464 gdb_34465 N#CC12COC3CN1C23 3.69655 1.512570 1.269580 4.0878 69.07 -0.2627 0.0059 0.2686 961.5260 0.114649 -416.763077 -416.756434 -416.755490 -416.794069 26.152 -1536.459552 -1545.623065 -1553.919989 -1432.778122 34465 gdb_34466 N#CC12NCC3CC1C23 3.55349 1.503830 1.261600 4.2974 76.72 -0.2276 0.0206 0.2482 1000.3886 0.139139 -380.849339 -380.842452 -380.841508 -380.880469 27.856 -1726.922966 -1737.711100 -1747.194016 -1610.213194 34466 gdb_34467 N#CC12NCC3NC1C23 3.65179 1.509220 1.265860 4.6409 73.09 -0.2291 0.0158 0.2449 979.0847 0.127443 -396.877611 -396.870824 -396.869880 -396.908676 27.310 -1596.059729 -1606.021434 -1614.911354 -1485.686543 34467 gdb_34468 N#CC12NCC3OC1C23 3.73500 1.509560 1.270660 4.0738 69.56 -0.2329 0.0087 0.2415 960.7935 0.114653 -416.761171 -416.754479 -416.753535 -416.792218 26.513 -1535.263519 -1544.396285 -1552.693209 -1431.616603 34468 gdb_34469 N#CC12OCC3CC1C23 3.63265 1.522130 1.281500 5.2432 73.00 -0.2520 0.0135 0.2654 977.3001 0.126359 -400.727690 -400.720955 -400.720011 -400.758732 26.904 -1662.858062 -1672.853025 -1681.742945 -1552.830634 34469 gdb_34470 N#CC12OCC3NC1C23 3.73161 1.528810 1.287560 5.5289 69.44 -0.2396 0.0076 0.2472 955.4407 0.114658 -416.755787 -416.749160 -416.748216 -416.786757 26.343 -1531.885011 -1541.058565 -1549.355489 -1428.189776 34470 gdb_34471 N#CC12OCC3OC1C23 3.81387 1.529690 1.292130 4.5672 66.03 -0.2448 -0.0004 0.2444 937.3715 0.101831 -436.638222 -436.631693 -436.630749 -436.669171 25.547 -1470.382854 -1478.729351 -1486.433279 -1373.412006 34471 gdb_34472 C#CC1=C(CCC1)C#C 1.90768 1.722500 0.924480 0.7526 95.35 -0.2161 -0.0423 0.1738 1238.1621 0.134753 -347.517798 -347.509044 -347.508100 -347.551157 33.147 -1816.428967 -1826.046797 -1835.529713 -1701.734127 34472 gdb_34473 C#CC1=C(CCC1)C#N 1.93484 1.721050 0.930260 4.3958 88.42 -0.2453 -0.0650 0.1803 1210.1207 0.124636 -363.622600 -363.614233 -363.613288 -363.655800 30.892 -1733.588994 -1742.560490 -1751.449783 -1625.171754 34473 gdb_34474 C#CC1=C(COC1)C#C 1.88757 1.772140 0.924620 1.2300 88.24 -0.2262 -0.0533 0.1729 1197.0133 0.110429 -383.432506 -383.423772 -383.422828 -383.466630 31.540 -1626.574237 -1634.426884 -1642.723808 -1525.474379 34474 gdb_34475 C#CC1=C(COC1)C#N 1.91680 1.768150 0.930490 3.1841 81.49 -0.2535 -0.0771 0.1764 1168.9850 0.100151 -399.535356 -399.526936 -399.525992 -399.570128 29.347 -1542.509366 -1549.669871 -1557.373799 -1448.193508 34475 gdb_34476 C1CC(=C(C1)C#N)C#N 1.93464 1.732920 0.933480 6.2676 81.72 -0.2789 -0.0899 0.1890 1185.4385 0.114271 -379.723522 -379.715491 -379.714547 -379.756575 28.879 -1648.314286 -1656.607445 -1664.904369 -1546.182176 34476 gdb_34477 C1C(=C(CN1)C#N)C#N 1.90733 1.764160 0.933760 5.1861 78.45 -0.2688 -0.0958 0.1730 1163.2579 0.103159 -395.757578 -395.749688 -395.748744 -395.790469 28.157 -1521.080561 -1528.573018 -1536.276946 -1425.224169 34477 gdb_34478 C1C(=C(CO1)C#N)C#N 1.92044 1.778100 0.934130 4.1279 74.98 -0.2802 -0.1032 0.1770 1144.1032 0.089697 -415.634137 -415.626042 -415.625098 -415.668924 27.381 -1455.891161 -1462.366426 -1469.477358 -1367.962090 34478 gdb_34479 C#CC1=C2CC3C(C1)C23 3.67657 1.489880 1.222770 1.2245 91.07 -0.2029 -0.0552 0.1477 1023.6374 0.135845 -347.426999 -347.419823 -347.418879 -347.458303 29.393 -1759.451777 -1770.059817 -1779.542733 -1643.467406 34479 gdb_34480 C#CC1=C2CC3C2N3C1 3.82648 1.489960 1.241250 0.7945 87.01 -0.2079 -0.0688 0.1391 997.0757 0.123901 -363.457658 -363.450562 -363.449618 -363.488926 28.700 -1630.086404 -1639.855465 -1648.745385 -1520.456817 34480 gdb_34481 C#CC1=C2CN3C(C1)C23 3.80076 1.494920 1.241410 0.7679 87.92 -0.2045 -0.0611 0.1434 996.2465 0.124079 -363.461134 -363.454015 -363.453070 -363.492412 28.726 -1632.267626 -1642.022253 -1650.911546 -1522.644313 34481 gdb_34482 N#CC1=C2CC3C(C1)C23 3.65837 1.508250 1.231950 4.9378 83.38 -0.2336 -0.0775 0.1561 995.0452 0.125751 -363.532498 -363.525712 -363.524768 -363.563621 27.187 -1677.049178 -1687.012766 -1695.902686 -1567.328602 34482 gdb_34483 N#CC1=C2CC3C2N3C1 3.80313 1.508760 1.250400 3.8069 79.43 -0.2376 -0.0918 0.1458 968.8155 0.113722 -379.561669 -379.554952 -379.554008 -379.592759 26.550 -1546.750072 -1555.867777 -1564.164701 -1443.386162 34483 gdb_34484 N#CC1=C2CN3C(C1)C23 3.77489 1.516500 1.251950 4.1705 80.48 -0.2341 -0.0826 0.1515 967.2566 0.113987 -379.566292 -379.559567 -379.558623 -379.597386 26.501 -1549.651046 -1558.763731 -1567.060655 -1446.289646 34484 gdb_34485 C#CC1=C2CCC2CC1 2.84467 1.381360 0.991340 1.1357 94.28 -0.2120 -0.0147 0.1973 1210.0063 0.159843 -348.716743 -348.708651 -348.707706 -348.749295 31.906 -1940.926125 -1952.736472 -1963.404752 -1812.353924 34485 gdb_34486 C#CC1=C2CCC2OC1 2.97025 1.413190 1.025080 1.3003 86.96 -0.2219 -0.0286 0.1933 1147.9998 0.135796 -384.632400 -384.624539 -384.623594 -384.664833 30.307 -1751.666901 -1761.844469 -1771.326758 -1636.134964 34486 gdb_34487 C#CC1=C2COC2CC1 3.02741 1.366660 1.000130 1.1151 86.04 -0.2267 -0.0323 0.1944 1163.2426 0.136001 -384.628723 -384.620906 -384.619961 -384.661099 30.210 -1749.359550 -1759.564729 -1769.047017 -1633.791845 34487 gdb_34488 N#CC1=C2CCC2CC1 2.82945 1.395850 0.996780 4.9325 87.02 -0.2447 -0.0374 0.2073 1180.2593 0.149834 -364.823711 -364.816025 -364.815081 -364.856078 29.632 -1859.445336 -1870.621272 -1880.697184 -1737.134420 34488 gdb_34489 N#CC1=C2CCC2OC1 2.95263 1.428290 1.030590 3.8801 79.93 -0.2517 -0.0522 0.1995 1118.8502 0.125682 -400.737454 -400.729984 -400.729040 -400.769706 28.094 -1668.985060 -1678.518804 -1687.408724 -1559.716918 34489 gdb_34490 N#CC1=C2COC2CC1 3.01348 1.378160 1.004080 3.4135 79.08 -0.2600 -0.0561 0.2039 1135.0630 0.125866 -400.733618 -400.726184 -400.725240 -400.765817 28.021 -1666.577935 -1676.134270 -1685.024190 -1557.276535 34490 gdb_34491 C#CC1=CC2(CC1)CC2 4.17714 1.002670 0.875950 0.9305 95.63 -0.2119 -0.0138 0.1981 1350.5988 0.159128 -348.730889 -348.722419 -348.721475 -348.764050 33.020 -1949.802867 -1961.376016 -1972.044924 -1821.612819 34491 gdb_34492 C#CC1=CC2(CC2)OC1 4.70761 1.008730 0.895030 0.9995 89.21 -0.2119 -0.0252 0.1867 1296.9727 0.134539 -384.649002 -384.640726 -384.639782 -384.682061 31.696 -1762.084805 -1772.001957 -1781.484873 -1646.945689 34492 gdb_34493 C#CC1=CC2(CN2)CC1 4.24826 1.010480 0.879430 1.0226 92.54 -0.2174 -0.0245 0.1929 1321.9544 0.147962 -364.773591 -364.765283 -364.764339 -364.806698 32.051 -1827.994585 -1838.780210 -1848.856122 -1706.148025 34493 gdb_34494 C#CC1=CC2(CO2)CC1 4.36910 1.003970 0.873610 1.7560 87.31 -0.2303 -0.0294 0.2010 1308.2097 0.135095 -384.656113 -384.647878 -384.646934 -384.689358 31.321 -1766.547022 -1776.489902 -1785.972818 -1651.524622 34494 gdb_34495 C#CC1=NC2(CC2)CO1 4.57409 1.073310 0.939630 1.2110 82.20 -0.2294 -0.0303 0.1991 1236.1096 0.123699 -400.713756 -400.705768 -400.704824 -400.746620 30.189 -1654.114352 -1663.323046 -1672.212966 -1545.230245 34495 gdb_34496 C1CC2(CC2)C=C1C#N 4.13169 1.008810 0.878220 4.8847 88.60 -0.2415 -0.0374 0.2040 1319.5474 0.149073 -364.837363 -364.829280 -364.828335 -364.870380 30.762 -1868.012089 -1878.938904 -1889.014188 -1746.109053 34496 gdb_34497 C1CC12C=C(CO2)C#N 4.65309 1.014320 0.897280 3.7104 82.52 -0.2343 -0.0501 0.1842 1266.3194 0.124399 -400.753478 -400.745579 -400.744635 -400.786407 29.475 -1679.040264 -1688.304807 -1697.194727 -1570.196945 34497 gdb_34498 N#CC1=CC2(CN2)CC1 4.20205 1.016180 0.881100 3.7102 85.62 -0.2442 -0.0485 0.1957 1291.8126 0.137801 -380.879004 -380.871057 -380.870113 -380.912057 29.847 -1745.538020 -1755.660995 -1765.143911 -1630.034949 34498 gdb_34499 N#CC1=CC2(CO2)CC1 4.32750 1.009540 0.876360 3.9416 80.29 -0.2627 -0.0539 0.2087 1277.1541 0.124965 -400.760658 -400.752823 -400.751879 -400.793604 29.127 -1683.545779 -1692.850482 -1701.740402 -1574.713128 34499 gdb_34500 N#CC1=NC2(CC2)CN1 4.40975 1.073900 0.935520 4.9085 79.79 -0.2318 -0.0473 0.1845 1226.9499 0.125838 -396.937109 -396.929325 -396.928381 -396.969589 29.444 -1633.395259 -1642.731338 -1651.621258 -1523.909999 34500 gdb_34501 C1CC12COC(=N2)C#N 4.54574 1.077300 0.941370 5.1033 75.86 -0.2546 -0.0566 0.1980 1208.2404 0.113311 -416.813814 -416.806173 -416.805229 -416.846468 28.218 -1568.297476 -1576.834736 -1585.131660 -1465.658966 34501 gdb_34502 C#CC1=CC2C3CC1C23 4.23167 1.322670 1.166140 1.1843 87.51 -0.2109 -0.0190 0.1919 1064.7429 0.137160 -347.498036 -347.491050 -347.490105 -347.529195 28.919 -1804.028134 -1814.755400 -1824.237689 -1687.952774 34502 gdb_34503 C#CC1=CC2C3CC1N23 4.32816 1.340370 1.174860 1.5664 83.32 -0.2128 -0.0328 0.1800 1040.5718 0.125615 -363.541123 -363.534239 -363.533294 -363.572254 27.967 -1682.461443 -1692.363535 -1701.252828 -1572.745887 34503 gdb_34504 C#CC1=CC2C3OC1C23 4.40053 1.350400 1.191810 1.9661 80.82 -0.2180 -0.0300 0.1880 1018.7280 0.112667 -383.411811 -383.405026 -383.404082 -383.442843 27.656 -1613.587938 -1622.663600 -1630.960524 -1510.547822 34504 gdb_34505 C#CC1=NC2C3CN1C23 4.43297 1.428750 1.253150 1.8830 78.13 -0.2311 -0.0436 0.1875 980.9299 0.113669 -379.580125 -379.573447 -379.572502 -379.611075 26.930 -1558.331378 -1567.473556 -1575.769853 -1454.879617 34505 gdb_34506 N#CC1=CC2C3C1CN23 4.40555 1.328610 1.178310 3.3157 77.41 -0.2499 -0.0578 0.1921 1013.3664 0.115288 -379.639399 -379.632916 -379.631972 -379.670320 25.833 -1595.526346 -1604.790889 -1613.087813 -1492.056387 34506 gdb_34507 N#CC1=CC2C3CC1C23 4.23326 1.327850 1.170420 5.0157 80.67 -0.2427 -0.0432 0.1996 1037.4077 0.127111 -363.604535 -363.597956 -363.597011 -363.635503 26.629 -1722.253044 -1732.346526 -1741.235819 -1612.435204 34507 gdb_34508 N#CC1=CC2C3CC1N23 4.33176 1.344820 1.178820 4.0598 76.64 -0.2383 -0.0580 0.1803 1013.8530 0.115471 -379.645745 -379.639252 -379.638308 -379.676692 25.749 -1599.508518 -1608.766786 -1617.063710 -1496.054875 34508 gdb_34509 N#CC1=CC2C3NC1C23 4.33629 1.341680 1.184260 5.7211 77.18 -0.2346 -0.0463 0.1883 1013.3312 0.115411 -379.632318 -379.625837 -379.624892 -379.663212 26.100 -1591.082955 -1600.348753 -1608.645049 -1487.596053 34509 gdb_34510 N#CC1=CC2C3OC1C23 4.40128 1.357100 1.197070 5.5781 74.06 -0.2488 -0.0543 0.1946 991.1022 0.102538 -399.517530 -399.511138 -399.510194 -399.548378 25.426 -1531.323390 -1539.756484 -1547.460412 -1434.545187 34510 gdb_34511 N#CC1=NC2C3CN1C23 4.43476 1.434610 1.258040 5.4804 71.67 -0.2561 -0.0705 0.1856 955.4521 0.103273 -395.681377 -395.675050 -395.674106 -395.712148 24.924 -1473.263748 -1481.737002 -1489.440930 -1376.077036 34511 gdb_34512 C#CC1=CC2C3CC2C13 4.97662 1.186760 1.079570 0.8437 88.81 -0.2123 -0.0278 0.1846 1126.9179 0.136837 -347.471393 -347.464470 -347.463526 -347.502504 28.660 -1787.309412 -1798.076211 -1807.559127 -1671.203932 34512 gdb_34513 C#CC1=CC2C3CN2C13 5.09015 1.207750 1.099440 1.6771 84.92 -0.2168 -0.0397 0.1772 1096.5281 0.125114 -363.498435 -363.491618 -363.490674 -363.529487 27.893 -1655.674339 -1665.618474 -1674.508394 -1545.909210 34513 gdb_34514 C#CC1=CC2C3OC2C13 5.16621 1.179810 1.070150 1.3792 80.41 -0.2246 -0.0405 0.1842 1091.8446 0.112113 -383.379864 -383.373064 -383.372120 -383.410945 27.648 -1593.540908 -1602.607158 -1610.904082 -1490.531540 34514 gdb_34515 N#CC1=CC2C3CC2C13 5.01837 1.186820 1.081770 4.7470 81.68 -0.2447 -0.0525 0.1922 1099.3748 0.126841 -363.577192 -363.570680 -363.569736 -363.608117 26.350 -1705.095065 -1715.230591 -1724.120511 -1595.250242 34515 gdb_34516 N#CC1=CC2C3CN2C13 5.13529 1.207270 1.101200 4.6567 77.81 -0.2408 -0.0651 0.1756 1069.7216 0.115045 -379.602546 -379.596127 -379.595183 -379.633411 25.638 -1572.400757 -1581.705460 -1590.002384 -1468.895658 34516 gdb_34517 N#CC1=CC2C3OC2C13 5.21006 1.179650 1.072020 3.2958 73.50 -0.2558 -0.0661 0.1896 1064.6487 0.102003 -399.484291 -399.477886 -399.476942 -399.515194 25.396 -1510.465619 -1518.890555 -1526.594483 -1413.721929 34517 gdb_34518 C#CC1=CC2CC(C1)O2 4.27570 1.188260 1.082000 1.5930 82.71 -0.2283 -0.0297 0.1986 1129.9926 0.136850 -384.646168 -384.638842 -384.637897 -384.677749 29.547 -1760.306445 -1770.819730 -1780.302019 -1644.239870 34518 gdb_34519 C#CC1=CC2CC(C2)C1 4.07680 1.178850 1.070680 0.9459 90.55 -0.2194 -0.0157 0.2037 1173.6399 0.161101 -348.726525 -348.719011 -348.718066 -348.758171 30.933 -1947.064418 -1959.237465 -1969.905746 -1817.923693 34519 gdb_34520 C#CC1=NC2CC(C2)O1 4.41302 1.272080 1.163560 1.8495 77.85 -0.2459 -0.0283 0.2177 1065.8747 0.125586 -400.706489 -400.699446 -400.698502 -400.737805 28.271 -1649.554244 -1659.355934 -1668.245854 -1539.698753 34520 gdb_34521 N#CC1=CC2CC(C1)O2 4.26450 1.194480 1.086510 4.1200 75.95 -0.2590 -0.0542 0.2047 1100.7767 0.126718 -400.751538 -400.744596 -400.743652 -400.782941 27.338 -1677.822897 -1687.687966 -1696.577886 -1568.021999 34521 gdb_34522 N#CC1=CC2CC(C2)C1 4.06414 1.185560 1.075300 4.7525 83.75 -0.2540 -0.0397 0.2143 1143.8815 0.151053 -364.833359 -364.826243 -364.825298 -364.864821 28.675 -1865.499543 -1877.033159 -1887.108443 -1742.620731 34522 gdb_34523 N#CC1=CC2CN(C2)C1 4.19914 1.211040 1.095010 4.3076 80.31 -0.2326 -0.0465 0.1861 1107.9491 0.139320 -380.858315 -380.851337 -380.850392 -380.889671 27.857 -1732.555487 -1743.286518 -1752.768806 -1615.987532 34523 gdb_34524 N#CC1=NC2CC(C2)N1 4.33832 1.252180 1.141910 5.3949 75.35 -0.2425 -0.0437 0.1988 1066.9084 0.127520 -396.931820 -396.924803 -396.923859 -396.963136 27.816 -1630.076364 -1639.893743 -1648.783663 -1519.860683 34524 gdb_34525 N#CC1=NC2CC(C2)O1 4.40873 1.277580 1.167700 5.5990 71.51 -0.2750 -0.0539 0.2211 1038.8608 0.115227 -416.807977 -416.801282 -416.800338 -416.839110 26.285 -1564.634706 -1573.765589 -1582.062513 -1461.041755 34525 gdb_34526 C#CC1=CC2CC1C=C2 3.84627 1.307710 1.231850 0.7458 86.85 -0.2145 -0.0281 0.1864 1058.4812 0.137516 -347.517096 -347.510097 -347.509153 -347.548241 29.164 -1815.988456 -1826.707564 -1836.190480 -1699.904311 34526 gdb_34527 C#CC1=CC2OC1C=C2 3.99171 1.327850 1.248520 1.5975 78.77 -0.2178 -0.0420 0.1759 1016.5520 0.112880 -383.429803 -383.422934 -383.421990 -383.460920 28.027 -1624.878080 -1633.901032 -1642.197956 -1521.891303 34527 gdb_34528 N#CC1=CC2CC1C=C2 3.84729 1.312250 1.237270 4.5928 79.96 -0.2438 -0.0518 0.1920 1031.3784 0.127495 -363.623057 -363.616469 -363.615525 -363.654009 26.858 -1733.875765 -1743.963600 -1752.853520 -1624.047885 34528 gdb_34529 N#CC1=CC2NC1C=C2 3.91731 1.322330 1.247460 3.6864 76.17 -0.2352 -0.0611 0.1742 1008.0459 0.115946 -379.656042 -379.649520 -379.648575 -379.686981 26.285 -1605.969979 -1615.210049 -1623.506345 -1502.511315 34529 gdb_34530 N#CC1=CC2OC1C=C2 3.99853 1.330280 1.252590 4.0751 72.07 -0.2458 -0.0664 0.1794 990.6679 0.102799 -399.534179 -399.527716 -399.526772 -399.565105 25.738 -1541.770788 -1550.159328 -1557.863256 -1445.041530 34530 gdb_34531 C#CC1=CC2CC2CC1 3.80882 1.156940 0.980260 1.2432 92.21 -0.2122 -0.0137 0.1985 1231.7014 0.160709 -348.733696 -348.725751 -348.724807 -348.765854 32.008 -1951.564285 -1963.466876 -1974.135784 -1822.744845 34531 gdb_34532 C#CC1=CC2CC2OC1 4.00094 1.189220 1.008730 1.2549 85.09 -0.2177 -0.0224 0.1953 1172.2333 0.136204 -384.644968 -384.637201 -384.636257 -384.677070 30.682 -1759.553434 -1769.789988 -1779.272904 -1643.813791 34532 gdb_34533 C#CC1=CC2NC2CC1 3.92010 1.164680 0.987160 1.9349 88.46 -0.2174 -0.0203 0.1971 1205.8005 0.149213 -364.774949 -364.767132 -364.766187 -364.807047 31.189 -1828.846743 -1839.940474 -1850.015759 -1706.367026 34533 gdb_34534 C#CC1=CC2OC2CC1 3.97549 1.171570 0.992270 1.6475 84.35 -0.2279 -0.0331 0.1948 1182.5008 0.136421 -384.658873 -384.651150 -384.650206 -384.690945 30.400 -1768.278946 -1778.543111 -1788.026027 -1652.520479 34534 gdb_34535 C#CC1=NC2CC2CO1 4.13361 1.249060 1.057840 2.0269 79.91 -0.2346 -0.0273 0.2073 1121.7911 0.124841 -400.708860 -400.701256 -400.700311 -400.740935 29.388 -1651.042067 -1660.491725 -1669.381018 -1541.662856 34535 gdb_34536 N#CC1=CC2CC2CC1 3.79260 1.164810 0.984910 5.0867 85.36 -0.2441 -0.0370 0.2071 1200.7951 0.150688 -364.841154 -364.833622 -364.832677 -364.873113 29.709 -1870.390976 -1881.663548 -1891.738832 -1747.824036 34536 gdb_34537 N#CC1=CC2CC2NC1 3.92617 1.184150 1.006160 4.7797 82.36 -0.2274 -0.0395 0.1879 1163.2788 0.139306 -380.876476 -380.869085 -380.868141 -380.908303 29.163 -1743.951677 -1754.423548 -1763.906464 -1627.679280 34537 gdb_34538 N#CC1=CC2CC2OC1 3.99374 1.196460 1.013850 4.6712 78.36 -0.2447 -0.0465 0.1982 1141.7461 0.126138 -400.750880 -400.743533 -400.742589 -400.782757 28.408 -1677.409996 -1687.020923 -1695.910843 -1567.906538 34538 gdb_34539 N#CC1=CC2CN2CC1 4.06469 1.143860 0.961080 3.5743 82.20 -0.2379 -0.0482 0.1897 1196.1258 0.138315 -380.869721 -380.862189 -380.861244 -380.901886 28.943 -1739.712854 -1750.096246 -1759.578534 -1623.652555 34539 gdb_34540 N#CC1=CC2NC2CC1 3.90401 1.172930 0.992210 5.5850 81.52 -0.2480 -0.0439 0.2041 1174.8077 0.139152 -380.881729 -380.874320 -380.873376 -380.913623 28.919 -1747.247982 -1757.708557 -1767.191473 -1631.017628 34540 gdb_34541 N#CC1=CC2OC2CC1 3.95947 1.179650 0.997180 4.1707 77.46 -0.2614 -0.0573 0.2041 1151.9928 0.126317 -400.764314 -400.756991 -400.756047 -400.796184 28.160 -1685.839952 -1695.465940 -1704.355860 -1576.332101 34541 gdb_34542 N#CC1=NC2CC2CN1 4.01159 1.237240 1.036660 5.3685 77.24 -0.2335 -0.0398 0.1937 1124.1645 0.127203 -396.938466 -396.930987 -396.930043 -396.970487 28.598 -1634.246789 -1643.774258 -1652.664178 -1524.473502 34542 gdb_34543 N#CC1=NC2CC2CO1 4.11553 1.255330 1.059750 5.8093 73.50 -0.2607 -0.0521 0.2087 1095.1843 0.114481 -416.811135 -416.803871 -416.802927 -416.843052 27.393 -1566.616379 -1575.390210 -1583.687134 -1463.515395 34543 gdb_34544 C#CC1=CC2CC3C1N23 4.36169 1.286490 1.176580 1.6122 82.86 -0.2156 -0.0329 0.1827 1056.2704 0.125569 -363.540293 -363.533412 -363.532468 -363.571422 27.987 -1681.940611 -1691.844585 -1700.734505 -1572.223800 34544 gdb_34545 C#CC1=CC2CC3C2C13 4.19608 1.281400 1.170530 1.1005 87.09 -0.2144 -0.0194 0.1949 1077.6110 0.137140 -347.497137 -347.490160 -347.489216 -347.528283 28.919 -1803.464004 -1814.196917 -1823.679833 -1687.380486 34545 gdb_34546 C#CC1=CC2CN3C2C13 4.30236 1.301820 1.184600 1.5866 83.48 -0.2253 -0.0308 0.1946 1049.0957 0.125357 -363.533121 -363.526249 -363.525305 -363.564212 28.092 -1677.440116 -1687.349738 -1696.239658 -1567.699460 34546 gdb_34547 C#CC1=CC2OC3C2C13 4.38735 1.297980 1.192020 1.5525 79.69 -0.2274 -0.0342 0.1933 1029.9628 0.112664 -383.410867 -383.404101 -383.403157 -383.441888 27.636 -1612.995569 -1622.083155 -1630.380079 -1509.948551 34547 gdb_34548 C#CC1=NC2CC3C2N13 4.31821 1.378630 1.262250 1.8025 78.03 -0.2461 -0.0439 0.2022 995.1298 0.113681 -379.591124 -379.584458 -379.583514 -379.622077 26.884 -1565.233349 -1574.383058 -1582.679982 -1461.783471 34548 gdb_34549 N#CC1=CC2CC3C1N23 4.36484 1.291770 1.181510 4.0272 76.12 -0.2395 -0.0581 0.1814 1028.3401 0.115416 -379.644692 -379.638202 -379.637258 -379.675634 25.779 -1598.847751 -1608.107902 -1616.404826 -1495.390970 34549 gdb_34550 N#CC1=CC2CC3C2C13 4.19762 1.287800 1.176210 4.9283 80.23 -0.2456 -0.0436 0.2021 1048.8893 0.127084 -363.603382 -363.596811 -363.595867 -363.634337 26.643 -1721.529526 -1731.628028 -1740.517948 -1611.703528 34550 gdb_34551 N#CC1=CC2CN3C2C13 4.30714 1.308060 1.190380 4.7411 76.76 -0.2534 -0.0553 0.1981 1020.7325 0.115230 -379.638190 -379.631717 -379.630773 -379.669088 25.857 -1594.767688 -1604.038506 -1612.335430 -1491.283296 34551 gdb_34552 N#CC1=CC2OC3C2C13 4.39382 1.305170 1.197870 4.5243 72.92 -0.2546 -0.0582 0.1964 1001.4879 0.102535 -399.515678 -399.509306 -399.508362 -399.546509 25.403 -1530.161244 -1538.606887 -1546.310815 -1433.372373 34552 gdb_34553 N#CC1=NC2CC3C2N13 4.32642 1.383940 1.266900 5.5302 71.49 -0.2718 -0.0707 0.2010 969.1678 0.103276 -395.692204 -395.685886 -395.684942 -395.722974 24.900 -1480.057788 -1488.536689 -1496.240617 -1382.870449 34553 gdb_34554 C#CC1=CC2CC1CO2 3.76430 1.283660 1.219230 1.2638 82.59 -0.2303 -0.0301 0.2001 1064.2135 0.137547 -384.659524 -384.652404 -384.651460 -384.690921 28.956 -1768.687455 -1779.330007 -1788.812923 -1652.505418 34554 gdb_34555 C#CC1=CC2CCC1C2 3.54970 1.278300 1.206250 0.8572 89.93 -0.2205 -0.0178 0.2027 1109.3183 0.161788 -348.742796 -348.735431 -348.734487 -348.774351 30.428 -1957.274617 -1969.541163 -1980.210071 -1828.076789 34555 gdb_34556 C#CC1=CC2CCC1O2 3.71057 1.296150 1.218510 1.5059 82.24 -0.2307 -0.0280 0.2027 1067.0603 0.137607 -384.663436 -384.656263 -384.655319 -384.694917 29.026 -1771.142270 -1781.751565 -1791.234481 -1655.012944 34556 gdb_34557 C#CC1=CC2COC1C2 3.72832 1.297830 1.223050 1.6830 83.27 -0.2296 -0.0275 0.2021 1065.2199 0.137500 -384.659525 -384.652393 -384.651449 -384.690931 28.984 -1768.688082 -1779.323105 -1788.806021 -1652.511694 34557 gdb_34558 C#CC1=CC2COC1O2 3.89792 1.323840 1.242210 1.6690 75.44 -0.2373 -0.0378 0.1995 1019.8909 0.113320 -420.582755 -420.575836 -420.574892 -420.614069 27.520 -1584.180983 -1593.171932 -1601.468856 -1481.061802 34558 gdb_34559 C#CC1=CC2OCC1O2 3.93384 1.305510 1.236800 1.3408 74.93 -0.2361 -0.0395 0.1966 1020.5428 0.113410 -420.583049 -420.576145 -420.575201 -420.614345 27.482 -1584.365471 -1593.365833 -1601.662757 -1481.234995 34559 gdb_34560 N#CC1=CC2CC1CO2 3.76116 1.288940 1.225680 3.7073 75.94 -0.2604 -0.0550 0.2055 1036.6611 0.127423 -400.764292 -400.757561 -400.756617 -400.795503 26.747 -1685.826146 -1695.823620 -1704.713540 -1575.904767 34560 gdb_34561 N#CC1=CC2CCC1C2 3.54672 1.283200 1.211730 4.6723 83.10 -0.2557 -0.0423 0.2134 1081.8449 0.151729 -364.848974 -364.842007 -364.841063 -364.880345 28.173 -1875.298096 -1886.925211 -1897.001123 -1752.362181 34561 gdb_34562 N#CC1=CC2CCC1N2 3.63307 1.292860 1.219700 3.8136 79.60 -0.2454 -0.0485 0.1969 1057.6703 0.140505 -380.888670 -380.881827 -380.880883 -380.919967 27.430 -1751.603522 -1762.419267 -1771.902183 -1634.998545 34562 gdb_34563 N#CC1=CC2CCC1O2 3.70941 1.299960 1.223540 4.0444 75.61 -0.2668 -0.0535 0.2133 1040.3171 0.127476 -400.768022 -400.761241 -400.760297 -400.799322 26.801 -1688.166755 -1698.132853 -1707.022773 -1578.301224 34563 gdb_34564 N#CC1=CC2COC1C2 3.72694 1.302990 1.229120 5.0791 76.45 -0.2621 -0.0527 0.2094 1037.6579 0.127414 -400.764602 -400.757865 -400.756921 -400.795822 26.741 -1686.020674 -1696.014382 -1704.904302 -1576.104943 34564 gdb_34565 N#CC1=CC2COC1O2 3.89914 1.327650 1.247570 4.4462 68.85 -0.2718 -0.0639 0.2079 993.3003 0.103147 -436.686129 -436.679597 -436.678653 -436.717263 25.314 -1500.444928 -1508.789542 -1516.493470 -1403.590168 34565 gdb_34566 N#CC1=CC2OCC1O2 3.93524 1.309630 1.242560 2.5945 68.53 -0.2696 -0.0652 0.2044 993.7756 0.103233 -436.686386 -436.679867 -436.678923 -436.717499 25.286 -1500.606197 -1508.958970 -1516.662898 -1403.738261 34566 gdb_34567 C#CC1=CC2CCC2C1 4.17470 1.082510 0.986430 0.7713 91.50 -0.2235 -0.0158 0.2077 1248.6064 0.160268 -348.732197 -348.724277 -348.723333 -348.764665 31.373 -1950.623649 -1962.541928 -1973.210836 -1821.998737 34567 gdb_34568 C#CC1=CC2COC2C1 4.38885 1.097670 0.999540 1.5244 84.32 -0.2315 -0.0238 0.2077 1197.1218 0.136498 -384.654569 -384.646957 -384.646013 -384.686760 29.607 -1765.578148 -1775.911966 -1785.394882 -1649.894353 34568 gdb_34569 C#CC1=CC2OCC2C1 4.39816 1.089860 0.989360 1.7942 83.40 -0.2359 -0.0293 0.2066 1202.5083 0.136566 -384.652557 -384.644900 -384.643956 -384.684931 29.587 -1764.315600 -1774.621180 -1784.104096 -1648.746640 34569 gdb_34570 C#CC1=NC2CCC2O1 4.50402 1.170180 1.062630 1.3967 78.20 -0.2430 -0.0317 0.2114 1138.3411 0.124836 -400.717473 -400.709974 -400.709030 -400.749845 28.656 -1656.446802 -1665.962349 -1674.852269 -1547.253961 34570 gdb_34571 N#CC1=CC2CCC2C1 4.15907 1.087400 0.989390 4.6319 84.61 -0.2573 -0.0402 0.2172 1218.8070 0.150179 -364.838298 -364.830769 -364.829825 -364.870575 29.150 -1868.598810 -1879.873264 -1889.949176 -1746.231418 34571 gdb_34572 N#CC1=CC2CCN2C1 4.44569 1.100530 0.999310 4.0368 81.45 -0.2348 -0.0472 0.1876 1187.2510 0.138664 -380.873014 -380.865677 -380.864733 -380.905052 28.135 -1741.779241 -1752.284997 -1761.767913 -1625.639248 34572 gdb_34573 N#CC1=CC2COC2C1 4.37667 1.102880 1.003260 4.3328 77.51 -0.2644 -0.0488 0.2156 1167.0703 0.126354 -400.759618 -400.752389 -400.751444 -400.791625 27.414 -1682.893169 -1692.578143 -1701.467436 -1573.471287 34573 gdb_34574 N#CC1=CC2OCC2C1 4.37510 1.095940 0.993760 3.8511 76.60 -0.2620 -0.0540 0.2080 1172.0578 0.126401 -400.757046 -400.749766 -400.748822 -400.789230 27.426 -1681.279216 -1690.932187 -1699.822107 -1571.968403 34574 gdb_34575 N#CC1=NC2CCC2N1 4.60746 1.134610 1.022690 4.9908 76.14 -0.2420 -0.0481 0.1939 1151.5403 0.126800 -396.939453 -396.932046 -396.931102 -396.971711 28.089 -1634.866140 -1644.438790 -1653.328710 -1525.241573 34575 gdb_34576 N#CC1=NC2CCC2O1 4.50371 1.173570 1.064830 5.0923 71.96 -0.2699 -0.0582 0.2117 1111.4749 0.114430 -416.817425 -416.810269 -416.809324 -416.849598 26.708 -1570.563411 -1579.405012 -1587.701309 -1467.623069 34576 gdb_34577 C#CC1=CC=CC=CC1 3.48611 1.252590 0.993170 0.4540 97.35 -0.2105 -0.0515 0.1590 1183.0107 0.136827 -347.547329 -347.539503 -347.538559 -347.579420 30.896 -1834.959935 -1845.160094 -1854.643010 -1719.469414 34577 gdb_34578 C1C=CC=CC=C1C#N 3.46597 1.261820 0.997760 4.4520 89.24 -0.2374 -0.0727 0.1647 1154.0821 0.126757 -363.653087 -363.645656 -363.644712 -363.685007 28.631 -1752.719861 -1762.278705 -1771.168625 -1643.499409 34578 gdb_34579 C#CC1=CC=CCC=C1 3.61009 1.222300 0.966180 0.9711 96.21 -0.2130 -0.0478 0.1652 1205.1182 0.136605 -347.544435 -347.536558 -347.535614 -347.576536 31.088 -1833.143924 -1843.312080 -1852.794996 -1717.659678 34579 gdb_34580 C1C=CC=C(C=C1)C#N 3.60238 1.230120 0.969770 4.9776 88.54 -0.2394 -0.0694 0.1701 1175.5090 0.126523 -363.650902 -363.643429 -363.642485 -363.682798 28.827 -1751.348754 -1760.881243 -1769.771163 -1642.113242 34580 gdb_34581 C#CC1=CC=CCCC1 3.43382 1.142360 0.888600 1.1394 99.96 -0.2057 -0.0443 0.1614 1306.2808 0.160229 -348.745589 -348.737126 -348.736182 -348.778939 32.723 -1959.027250 -1970.604791 -1981.273699 -1830.955800 34581 gdb_34582 C#CC1=CC=CCOC1 3.59581 1.185010 0.922040 1.4048 93.20 -0.2125 -0.0522 0.1603 1237.2275 0.135990 -384.659927 -384.651746 -384.650802 -384.692850 31.168 -1768.940341 -1778.917106 -1788.400022 -1653.715883 34582 gdb_34583 C1CC=CC=C(C1)C#N 3.41523 1.149200 0.891080 5.0589 91.83 -0.2343 -0.0661 0.1682 1276.6026 0.150196 -364.852486 -364.844432 -364.843488 -364.885635 30.438 -1877.501908 -1888.446920 -1898.522832 -1755.681703 34583 gdb_34584 C1C=CC=C(CO1)C#N 3.58134 1.191380 0.925040 5.1665 85.05 -0.2419 -0.0748 0.1671 1207.8857 0.125929 -400.765548 -400.757783 -400.756838 -400.798232 28.892 -1686.614298 -1695.962927 -1704.852219 -1577.617239 34584 gdb_34585 C#CC1=CCC2(C1)CC2 4.32720 0.995850 0.879840 0.6756 91.73 -0.2240 -0.0139 0.2101 1344.3548 0.158952 -348.728377 -348.719983 -348.719039 -348.761626 32.855 -1948.226565 -1959.847404 -1970.516312 -1820.091737 34585 gdb_34586 C#CC1=CCC2(CO2)C1 4.52245 1.003490 0.883460 1.7266 84.48 -0.2314 -0.0203 0.2112 1297.7490 0.134858 -384.654312 -384.646181 -384.645237 -384.687266 31.288 -1765.416878 -1775.425019 -1784.907935 -1650.211873 34586 gdb_34587 C#CC1=NCC2(O1)CC2 4.35020 1.105200 0.954510 1.5379 79.31 -0.2374 -0.0297 0.2077 1221.0490 0.123459 -400.711508 -400.703526 -400.702582 -400.744499 30.224 -1652.703711 -1661.916171 -1670.806091 -1543.899298 34587 gdb_34588 C1CC12CC=C(C2)C#N 4.36186 0.994660 0.880530 4.5295 84.96 -0.2576 -0.0387 0.2189 1315.6050 0.148827 -364.834455 -364.826449 -364.825505 -364.867511 30.647 -1866.187293 -1877.162426 -1887.238338 -1744.308730 34588 gdb_34589 N#CC1=CCC2(CN2)C1 4.48355 0.998020 0.882500 5.1525 81.55 -0.2555 -0.0424 0.2131 1290.7586 0.137563 -380.875811 -380.867963 -380.867019 -380.908709 29.769 -1743.534384 -1753.719483 -1763.202399 -1627.934049 34589 gdb_34590 N#CC1=CCC2(CO2)C1 4.55998 1.002610 0.884400 4.4408 77.79 -0.2679 -0.0455 0.2224 1268.8865 0.124676 -400.759539 -400.751789 -400.750845 -400.792301 29.110 -1682.843596 -1692.201638 -1701.091558 -1573.895483 34590 gdb_34591 N#CC1=NCC2(CC2)N1 4.42093 1.064930 0.932310 5.0680 77.15 -0.2366 -0.0478 0.1888 1230.2465 0.125551 -396.932547 -396.924751 -396.923807 -396.965108 29.508 -1630.532563 -1639.861112 -1648.751032 -1521.098131 34591 gdb_34592 C1CC12CN=C(O2)C#N 4.37053 1.105000 0.955350 5.0960 73.18 -0.2616 -0.0563 0.2054 1194.6543 0.113022 -416.811471 -416.803829 -416.802884 -416.844251 28.292 -1566.827222 -1575.363855 -1583.660151 -1464.267779 34592 gdb_34593 C#CC1=CCC2CC1C2 3.50992 1.297910 1.116290 0.9350 90.26 -0.2198 -0.0173 0.2025 1138.3144 0.160950 -348.726794 -348.719259 -348.718315 -348.758477 30.937 -1947.233218 -1959.393087 -1970.061995 -1818.115711 34593 gdb_34594 C#CC1=CCC2CC1O2 3.64426 1.317390 1.133140 1.7801 82.83 -0.2269 -0.0283 0.1985 1094.3856 0.136810 -384.646906 -384.639563 -384.638619 -384.678499 29.542 -1760.769546 -1771.272164 -1780.755080 -1644.710502 34594 gdb_34595 N#CC1=CCC2CC1C2 3.51010 1.303100 1.120140 4.7403 83.48 -0.2545 -0.0416 0.2129 1110.5977 0.150871 -364.833418 -364.826287 -364.825342 -364.864906 28.692 -1865.536566 -1877.060769 -1887.136054 -1742.674069 34595 gdb_34596 N#CC1=CCC2CC1N2 3.58436 1.314230 1.130210 5.1068 80.01 -0.2425 -0.0449 0.1976 1087.2036 0.139456 -380.867678 -380.860660 -380.859716 -380.899094 28.003 -1738.430853 -1749.136784 -1758.619700 -1621.900549 34596 gdb_34597 N#CC1=CCC2CC1O2 3.64689 1.321750 1.136500 4.7424 76.10 -0.2581 -0.0533 0.2048 1067.3256 0.126693 -400.752365 -400.745421 -400.744477 -400.783761 27.308 -1678.341846 -1688.205660 -1697.095580 -1568.536557 34597 gdb_34598 N#CC1=CCN2CC1C2 3.71450 1.303600 1.129100 3.2707 79.74 -0.2325 -0.0487 0.1838 1082.3621 0.139119 -380.858024 -380.851043 -380.850099 -380.889412 27.836 -1732.372881 -1743.102030 -1752.584946 -1615.825007 34598 gdb_34599 C#CC1=CCC2CC2C1 3.63944 1.174790 0.987930 0.9242 90.28 -0.2235 -0.0112 0.2123 1228.1262 0.160328 -348.732686 -348.724629 -348.723684 -348.765158 32.026 -1950.930501 -1962.762811 -1973.431091 -1822.308099 34599 gdb_34600 C#CC1=CCC2OC2C1 3.82249 1.180900 0.981900 1.8091 82.97 -0.2296 -0.0158 0.2137 1191.3804 0.136125 -384.660178 -384.652357 -384.651413 -384.692512 30.427 -1769.097846 -1779.300514 -1788.783430 -1653.503785 34600 gdb_34601 C#CC1=NCC2CC2O1 4.00353 1.252470 1.038090 1.9668 78.46 -0.2455 -0.0208 0.2247 1134.4916 0.124545 -400.706342 -400.698660 -400.697716 -400.738714 29.495 -1649.462000 -1658.862712 -1667.752632 -1540.269159 34601 gdb_34602 N#CC1=CCC2CC2C1 3.64014 1.179210 0.990060 4.6744 83.70 -0.2583 -0.0350 0.2233 1199.5935 0.150213 -364.839666 -364.832000 -364.831056 -364.871951 29.801 -1869.457243 -1880.645728 -1890.721640 -1747.094870 34602 gdb_34603 N#CC1=CCC2CN2C1 3.69329 1.212980 1.017490 4.2405 80.60 -0.2429 -0.0433 0.1996 1157.7651 0.138259 -380.871735 -380.864166 -380.863222 -380.903994 28.999 -1740.976657 -1751.336831 -1760.819747 -1624.975344 34603 gdb_34604 N#CC1=CCC2NC2C1 3.75630 1.182310 0.984010 5.6503 80.36 -0.2522 -0.0321 0.2201 1182.3384 0.138880 -380.882628 -380.875120 -380.874176 -380.914803 28.935 -1747.812113 -1758.210565 -1767.693481 -1631.758088 34604 gdb_34605 N#CC1=CCC2OC2C1 3.82020 1.186810 0.985970 4.5404 76.48 -0.2664 -0.0404 0.2260 1161.4980 0.125989 -400.766364 -400.758934 -400.757990 -400.798510 28.214 -1687.126345 -1696.685190 -1705.575110 -1577.791687 34605 gdb_34606 N#CC1=CCN2CC2C1 3.81993 1.182950 1.006540 3.1875 80.24 -0.2434 -0.0431 0.2003 1166.3864 0.138246 -380.871485 -380.863928 -380.862984 -380.903763 28.958 -1740.819780 -1751.187484 -1760.670400 -1624.830389 34606 gdb_34607 N#CC1=NCC2CC2N1 3.88773 1.239440 1.031730 5.3727 76.26 -0.2416 -0.0362 0.2054 1129.4761 0.127003 -396.937012 -396.929513 -396.928569 -396.969149 28.654 -1633.334391 -1642.849310 -1651.739230 -1523.633895 34607 gdb_34608 N#CC1=NCC2CC2O1 4.01228 1.255710 1.039140 5.7516 72.28 -0.2717 -0.0459 0.2258 1108.3061 0.114187 -416.808717 -416.801390 -416.800446 -416.840888 27.495 -1565.099062 -1573.833360 -1582.130284 -1462.157466 34608 gdb_34609 C#CC1=CCC2CCC12 3.01290 1.397750 1.061860 0.7713 90.18 -0.2237 -0.0144 0.2093 1158.8732 0.160272 -348.732167 -348.724258 -348.723314 -348.764573 31.354 -1950.604824 -1962.530005 -1973.198913 -1821.941006 34609 gdb_34610 C#CC1=CCC2COC12 3.16405 1.404010 1.067820 2.2174 83.23 -0.2326 -0.0240 0.2086 1120.4845 0.136522 -384.652290 -384.644616 -384.643672 -384.684633 29.601 -1764.148055 -1774.442967 -1783.925883 -1648.559642 34610 gdb_34611 C#CC1=CCC2OCC12 3.27123 1.367130 1.061830 1.2575 83.08 -0.2320 -0.0223 0.2097 1121.1942 0.136446 -384.654689 -384.647052 -384.646107 -384.686905 29.620 -1765.653449 -1775.971579 -1785.453868 -1649.985342 34611 gdb_34612 N#CC1=CCC2CCC12 3.02452 1.397200 1.062930 4.5628 83.61 -0.2576 -0.0389 0.2187 1134.0372 0.150168 -364.838442 -364.830919 -364.829975 -364.870682 29.140 -1868.689172 -1879.967391 -1890.043303 -1746.298561 34612 gdb_34613 N#CC1=CCC2COC12 3.17863 1.404020 1.069900 5.7142 76.57 -0.2617 -0.0492 0.2125 1094.9561 0.126391 -400.757380 -400.750090 -400.749146 -400.789564 27.394 -1681.488804 -1691.135500 -1700.025420 -1572.177991 34613 gdb_34614 N#CC1=CCC2OCC12 3.28254 1.368620 1.064530 3.4989 76.61 -0.2645 -0.0474 0.2171 1095.0156 0.126301 -400.759979 -400.752728 -400.751784 -400.792009 27.424 -1683.119700 -1692.790869 -1701.680789 -1573.712251 34614 gdb_34615 N#CC1=CCN2CCC12 3.18058 1.407260 1.074410 3.6896 80.41 -0.2344 -0.0459 0.1885 1104.5281 0.138592 -380.873148 -380.865796 -380.864851 -380.905213 28.145 -1741.863328 -1752.359671 -1761.841959 -1625.740277 34615 gdb_34616 N#CC1=NCC2CCN12 3.14149 1.510530 1.118330 5.3357 75.57 -0.2460 -0.0522 0.1938 1057.4158 0.127026 -396.928726 -396.921422 -396.920478 -396.960886 27.336 -1628.134851 -1637.772135 -1646.662055 -1518.448788 34616 gdb_34617 C#CC1=CCC=CC=C1 3.48897 1.232670 0.983920 0.8788 93.15 -0.2198 -0.0394 0.1804 1196.1479 0.136651 -347.543339 -347.535465 -347.534521 -347.575416 31.096 -1832.456174 -1842.626213 -1852.109129 -1716.956868 34617 gdb_34618 C1C=CC=CC(=C1)C#N 3.47525 1.242530 0.989100 4.6843 86.47 -0.2420 -0.0593 0.1827 1165.6797 0.126565 -363.650203 -363.642732 -363.641787 -363.682081 28.837 -1750.910125 -1760.443869 -1769.333162 -1641.663318 34618 gdb_34619 C#CC1=CCC=CCC1 3.15517 1.200920 0.940620 0.7213 91.86 -0.2228 -0.0172 0.2057 1265.7122 0.159632 -348.735508 -348.726919 -348.725975 -348.768953 33.052 -1952.701331 -1964.199806 -1974.868714 -1824.689495 34619 gdb_34620 C#CC1=CCN=COC1 3.45343 1.230610 0.972450 1.6949 80.97 -0.2331 -0.0391 0.1941 1179.3040 0.124411 -400.713293 -400.705089 -400.704145 -400.746529 30.390 -1653.823815 -1662.896967 -1671.786887 -1545.173142 34620 gdb_34621 C#CC1=NCC=CCO1 3.57982 1.253530 0.958730 1.7739 81.48 -0.2427 -0.0287 0.2140 1188.7095 0.123608 -400.707715 -400.699405 -400.698461 -400.741437 30.598 -1650.323570 -1659.330206 -1668.220126 -1541.977866 34621 gdb_34622 C1CC(=CCC=C1)C#N 3.25890 1.172320 0.897720 4.5337 86.07 -0.2520 -0.0380 0.2140 1270.5633 0.149550 -364.842747 -364.834510 -364.833566 -364.876443 30.772 -1871.390598 -1882.220776 -1892.296688 -1749.913641 34622 gdb_34623 C1C=C(COC=N1)C#N 3.56350 1.200870 0.924740 2.7880 75.46 -0.2678 -0.0549 0.2130 1185.2231 0.113927 -416.818621 -416.810716 -416.809772 -416.851923 28.318 -1571.313911 -1579.685509 -1587.982433 -1469.082028 34623 gdb_34624 C1C=CCN=C(N1)C#N 3.44351 1.229730 0.922370 5.1574 79.52 -0.2480 -0.0337 0.2143 1208.1645 0.126155 -396.937808 -396.929642 -396.928697 -396.971108 29.730 -1633.833888 -1642.930259 -1651.819551 -1524.863185 34624 gdb_34625 C1C=CCOC(=N1)C#N 3.57573 1.250850 0.950030 5.6408 75.32 -0.2684 -0.0494 0.2190 1170.0504 0.113324 -416.811020 -416.803076 -416.802132 -416.844225 28.602 -1566.544216 -1574.891340 -1583.188264 -1464.251463 34625 gdb_34626 C#CC1=CCCC12CC2 2.34429 1.659170 1.072050 0.6470 91.23 -0.2159 -0.0143 0.2017 1150.9614 0.159131 -348.730655 -348.722238 -348.721294 -348.763632 32.939 -1949.656030 -1961.262437 -1971.931345 -1821.350520 34626 gdb_34627 C#CC1=CCCC11CN1 2.39879 1.672260 1.077520 1.2975 88.00 -0.2222 -0.0227 0.1995 1125.9338 0.147981 -364.774216 -364.765907 -364.764963 -364.807464 31.960 -1828.386778 -1839.171776 -1849.247688 -1706.628697 34627 gdb_34628 C#CC1=CCCC11CO1 2.40536 1.677760 1.076140 1.9742 83.97 -0.2318 -0.0244 0.2073 1113.7115 0.135048 -384.655366 -384.647137 -384.646192 -384.688516 31.308 -1766.078272 -1776.024918 -1785.507206 -1650.996259 34628 gdb_34629 C#CC1=CCOC12CC2 2.45490 1.683230 1.093120 1.1356 84.68 -0.2134 -0.0254 0.1880 1099.9948 0.134479 -384.648571 -384.640315 -384.639370 -384.681607 31.638 -1761.814349 -1771.744051 -1781.226340 -1646.660800 34629 gdb_34630 C1CC2(CC2)C(=C1)C#N 2.32778 1.677270 1.075840 4.3684 84.93 -0.2436 -0.0381 0.2055 1126.2370 0.148981 -364.836587 -364.828535 -364.827591 -364.869452 30.742 -1867.525142 -1878.471409 -1888.547321 -1745.526725 34630 gdb_34631 N#CC1=CCCC11CN1 2.38013 1.690240 1.082080 3.6236 81.86 -0.2447 -0.0469 0.1977 1101.2166 0.137739 -380.879211 -380.871272 -380.870327 -380.912230 29.820 -1745.667915 -1755.795910 -1765.278198 -1630.143508 34631 gdb_34632 N#CC1=CCCC11CO1 2.39369 1.695240 1.081060 4.9417 77.67 -0.2650 -0.0491 0.2159 1088.2406 0.124873 -400.760352 -400.752500 -400.751556 -400.793308 29.126 -1683.353761 -1692.647797 -1701.537717 -1574.527385 34632 gdb_34633 C1CC12C(=CCO2)C#N 2.43896 1.698200 1.096190 3.1456 78.69 -0.2338 -0.0505 0.1833 1076.1303 0.124249 -400.752662 -400.744758 -400.743814 -400.785633 29.470 -1678.528217 -1687.789622 -1696.679542 -1569.711253 34633 gdb_34634 C#CC1=CCCC2CC12 2.98043 1.361330 1.004350 1.0199 90.68 -0.2200 -0.0137 0.2063 1197.2646 0.160339 -348.729502 -348.721410 -348.720466 -348.761980 32.128 -1948.932512 -1960.742859 -1971.411767 -1820.313875 34634 gdb_34635 C#CC1=CCCC2NC12 3.06401 1.360270 1.005800 1.8181 87.33 -0.2240 -0.0181 0.2060 1178.6802 0.148978 -364.769975 -364.762011 -364.761067 -364.802421 31.279 -1825.725513 -1836.727001 -1846.802913 -1703.464169 34635 gdb_34636 C#CC1=CCCC2OC12 3.14217 1.355440 1.008810 2.2678 83.31 -0.2308 -0.0283 0.2025 1161.2806 0.136144 -384.652913 -384.645011 -384.644066 -384.685411 30.551 -1764.538993 -1774.690833 -1784.173122 -1649.047844 34636 gdb_34637 C#CC1=CCOC2CC12 3.20915 1.359080 1.020120 0.8566 83.63 -0.2277 -0.0234 0.2043 1146.1765 0.135910 -384.644119 -384.636259 -384.635315 -384.676413 30.685 -1759.020679 -1769.198875 -1778.681791 -1643.401518 34637 gdb_34638 N#CC1=CCCC2CC12 2.97264 1.368730 1.007530 4.7896 84.09 -0.2526 -0.0375 0.2151 1169.7348 0.150252 -364.836626 -364.828929 -364.827985 -364.868925 29.882 -1867.549615 -1878.718648 -1888.794560 -1745.196028 34638 gdb_34639 N#CC1=CCCC2NC12 3.06233 1.365820 1.008550 5.1520 80.68 -0.2562 -0.0420 0.2142 1151.4966 0.138868 -380.876671 -380.869098 -380.868153 -380.908950 29.040 -1744.074042 -1754.431705 -1763.913994 -1628.085278 34639 gdb_34640 N#CC1=CCCC2OC12 3.14311 1.358800 1.010420 5.4072 76.67 -0.2657 -0.0529 0.2128 1135.1636 0.125982 -400.758490 -400.750964 -400.750020 -400.790866 28.338 -1682.185339 -1691.683943 -1700.573863 -1572.995008 34640 gdb_34641 N#CC1=CCCN2CC12 3.07615 1.388940 1.026120 3.9690 80.96 -0.2390 -0.0459 0.1930 1135.1840 0.138241 -380.868959 -380.861395 -380.860450 -380.901146 29.012 -1739.234692 -1749.598003 -1759.080292 -1623.188198 34641 gdb_34642 N#CC1=CCOC2CC12 3.20127 1.365980 1.023110 3.5387 77.25 -0.2589 -0.0478 0.2111 1118.9326 0.125754 -400.749931 -400.742465 -400.741521 -400.782037 28.469 -1676.814490 -1686.350744 -1695.240664 -1567.454731 34642 gdb_34643 N#CC1=NCCC2CN12 3.31004 1.391960 1.086860 6.1245 76.21 -0.2576 -0.0574 0.2002 1088.8352 0.126485 -396.919575 -396.912154 -396.911210 -396.951588 28.200 -1622.392517 -1631.956381 -1640.846301 -1512.614210 34643 gdb_34644 C#CC1=CCCC=CC1 3.32587 1.171780 0.912430 0.9330 92.10 -0.2220 -0.0115 0.2106 1284.9007 0.159620 -348.734300 -348.725744 -348.724800 -348.767602 33.070 -1951.943301 -1963.462483 -1974.131391 -1823.841731 34644 gdb_34645 C#CC1=CCOC=NC1 3.50581 1.204260 0.971560 1.9822 80.77 -0.2361 -0.0413 0.1948 1183.7988 0.124449 -400.713223 -400.705047 -400.704103 -400.746321 30.400 -1653.779889 -1662.870612 -1671.760532 -1545.042620 34645 gdb_34646 C#CC1=NCCN=CN1 3.67077 1.229750 0.961830 2.4708 81.71 -0.2372 -0.0384 0.1988 1182.6795 0.125745 -396.905856 -396.897823 -396.896879 -396.938530 30.285 -1613.783721 -1622.963550 -1631.853470 -1504.420197 34646 gdb_34647 C1CC=C(CC=C1)C#N 3.31222 1.179400 0.915940 4.6795 85.39 -0.2568 -0.0352 0.2216 1254.6307 0.149543 -364.841748 -364.833596 -364.832652 -364.874833 30.816 -1870.763716 -1881.647232 -1891.723144 -1748.903351 34647 gdb_34648 C1C=C(CN=CO1)C#N 3.57783 1.185230 0.915080 3.7251 75.53 -0.2672 -0.0526 0.2145 1193.9085 0.113838 -416.818199 -416.810223 -416.809279 -416.851574 28.435 -1571.049103 -1579.376147 -1587.673071 -1468.863027 34648 gdb_34649 C1CN=C(NC=C1)C#N 3.51483 1.230450 0.950960 4.8079 80.13 -0.2276 -0.0476 0.1800 1188.9290 0.126900 -396.952220 -396.944301 -396.943357 -396.984922 29.544 -1642.877548 -1652.128913 -1661.018833 -1533.531595 34649 gdb_34650 C1CN=C(NC=N1)C#N 3.65756 1.236010 0.962780 2.8510 75.54 -0.2583 -0.0616 0.1966 1155.9010 0.115293 -413.008128 -413.000425 -412.999481 -413.040635 28.347 -1529.356150 -1537.853877 -1546.150801 -1426.265206 34650 gdb_34651 C#CC1=CCCCC=C1 3.32406 1.152390 0.893310 1.4125 94.82 -0.2116 -0.0365 0.1750 1309.8858 0.160076 -348.741987 -348.733505 -348.732561 -348.775379 32.831 -1956.766962 -1968.332581 -1979.001489 -1828.721868 34651 gdb_34652 C#CC1=CCOCC=C1 3.60097 1.160310 0.918380 1.1658 87.80 -0.2196 -0.0454 0.1742 1247.0416 0.135787 -384.656084 -384.647887 -384.646943 -384.688978 31.292 -1766.528824 -1776.495549 -1785.978465 -1651.286168 34652 gdb_34653 C1CC=CC(=CC1)C#N 3.31091 1.160580 0.893560 5.2259 88.16 -0.2369 -0.0583 0.1786 1280.8915 0.149952 -364.849569 -364.841473 -364.840529 -364.882891 30.594 -1875.671464 -1886.590121 -1896.666033 -1753.959819 34653 gdb_34654 C1C=CC(=CCO1)C#N 3.58211 1.169250 0.916930 4.5121 81.22 -0.2452 -0.0678 0.1773 1219.3035 0.125597 -400.762391 -400.754556 -400.753611 -400.795319 29.082 -1684.633252 -1693.937955 -1702.827248 -1575.789306 34654 gdb_34655 C#CC1=CCCCCC1 3.06166 1.136010 0.898420 1.0210 94.31 -0.2202 -0.0160 0.2043 1342.7478 0.183584 -349.946315 -349.937510 -349.936566 -349.979623 34.497 -2084.642001 -2097.782040 -2109.636940 -1943.173235 34655 gdb_34656 C#CC1=CCCCOC1 3.22680 1.162160 0.904670 1.6608 87.87 -0.2269 -0.0237 0.2033 1293.8112 0.159612 -385.861504 -385.852938 -385.851994 -385.894888 32.854 -1895.089103 -1906.601383 -1917.270291 -1766.782965 34656 gdb_34657 C#CC1=CCCOCC1 3.30650 1.135430 0.897290 0.5842 87.57 -0.2239 -0.0212 0.2028 1295.8354 0.159630 -385.864310 -385.855768 -385.854824 -385.897501 32.883 -1896.849893 -1908.377233 -1919.046141 -1768.422646 34657 gdb_34658 C#CC1=CCOCCC1 3.30846 1.134150 0.897680 1.1506 87.30 -0.2287 -0.0259 0.2029 1297.4319 0.159611 -385.861199 -385.852646 -385.851702 -385.894541 32.831 -1894.897712 -1906.418150 -1917.087058 -1766.565219 34658 gdb_34659 C#CC1=CCOCOC1 3.45734 1.169800 0.905630 1.8747 80.42 -0.2360 -0.0272 0.2088 1245.1463 0.135722 -421.783988 -421.775644 -421.774700 -421.817473 31.113 -1710.113882 -1719.987736 -1729.470652 -1594.986061 34659 gdb_34660 C#CC1=NCCCCO1 3.41461 1.209920 0.950740 2.1428 83.11 -0.2460 -0.0304 0.2156 1236.1729 0.147992 -401.921828 -401.913425 -401.912481 -401.955012 31.850 -1784.338784 -1795.064168 -1805.140080 -1662.284519 34660 gdb_34661 C#CC1=NCCOCO1 3.67948 1.215200 0.957290 1.2547 75.94 -0.2502 -0.0350 0.2152 1185.9966 0.124415 -437.846703 -437.838676 -437.837732 -437.879517 29.994 -1600.863938 -1610.047532 -1618.937452 -1491.692432 34661 gdb_34662 C1CCC=C(CC1)C#N 3.05636 1.139740 0.896800 4.7903 87.59 -0.2563 -0.0397 0.2166 1316.4312 0.173509 -366.053801 -366.045367 -366.044422 -366.087055 32.246 -2003.486262 -2015.969926 -2027.231203 -1868.360984 34662 gdb_34663 C1CC=C(COC1)C#N 3.21748 1.167280 0.905090 5.0932 81.14 -0.2632 -0.0474 0.2157 1265.8602 0.149503 -401.968010 -401.959828 -401.958884 -402.001273 30.621 -1813.318405 -1824.182468 -1834.258380 -1691.313713 34663 gdb_34664 C1COCCC(=C1)C#N 3.29592 1.141190 0.897410 3.7210 80.98 -0.2548 -0.0449 0.2099 1267.8861 0.149525 -401.971140 -401.962984 -401.962040 -402.004195 30.642 -1815.282508 -1826.162887 -1836.238799 -1693.147294 34664 gdb_34665 C1CC(=CCOC1)C#N 3.29517 1.137500 0.887580 3.9932 80.92 -0.2652 -0.0461 0.2191 1276.9637 0.149367 -401.967848 -401.959611 -401.958666 -402.001429 30.653 -1813.216748 -1824.046299 -1834.121583 -1691.411604 34665 gdb_34666 C1C=C(COCO1)C#N 3.43971 1.177170 0.908400 3.7415 74.04 -0.2722 -0.0511 0.2211 1215.3936 0.125541 -437.889342 -437.881400 -437.880456 -437.922477 28.933 -1627.620294 -1636.857227 -1645.747147 -1518.650219 34666 gdb_34667 C1CCN=C(NC1)C#N 3.33042 1.183760 0.914890 5.4077 80.97 -0.2493 -0.0380 0.2114 1254.6518 0.150556 -398.151817 -398.143570 -398.142626 -398.184973 30.878 -1767.783842 -1778.606490 -1788.682402 -1645.351816 34667 gdb_34668 C1CCOC(=NC1)C#N 3.40160 1.207820 0.939400 5.9046 76.92 -0.2711 -0.0514 0.2197 1219.2324 0.137603 -418.025235 -418.017137 -418.016193 -418.058401 29.887 -1700.623436 -1710.651030 -1720.133946 -1584.935249 34668 gdb_34669 C1COCOC(=N1)C#N 3.65313 1.220070 0.954260 4.9488 69.81 -0.2759 -0.0570 0.2188 1162.6988 0.114043 -453.949113 -453.941421 -453.940476 -453.981776 28.021 -1516.522963 -1525.027593 -1533.323889 -1413.634077 34669 gdb_34670 C#CC1C(C#C)C1C#C 1.68774 1.687640 1.274880 0.6392 83.35 -0.2443 0.0128 0.2571 1096.4160 0.108617 -346.233579 -346.224432 -346.223488 -346.267350 34.234 -1638.421606 -1646.015720 -1654.312644 -1537.356262 34670 gdb_34671 C#CC1C(C#C)C1C#N 1.71419 1.700730 1.291530 3.8151 78.12 -0.2624 -0.0053 0.2571 1066.7353 0.098380 -362.339219 -362.330452 -362.329507 -362.372838 32.029 -1556.107486 -1563.050873 -1570.754173 -1461.324134 34671 gdb_34672 C#CC1C(C#N)C1C#N 1.73810 1.707890 1.296690 5.8011 73.03 -0.2848 -0.0247 0.2601 1042.2939 0.088043 -378.441807 -378.433393 -378.432449 -378.475269 29.954 -1471.878208 -1478.153925 -1485.264857 -1383.373711 34672 gdb_34673 N#CC1C(C#N)C1C#N 1.73233 1.731910 1.288050 7.6956 68.06 -0.3311 -0.0453 0.2858 1024.2982 0.077584 -394.541069 -394.532981 -394.532037 -394.574379 28.009 -1385.561835 -1391.152940 -1397.670876 -1303.339331 34673 gdb_34674 C#CC1C2C1C1CC2C1 4.98879 1.074090 1.071330 1.1733 86.78 -0.2397 0.0490 0.2887 1188.6058 0.161149 -348.680855 -348.673686 -348.672741 -348.712154 30.129 -1918.406082 -1930.795620 -1941.463900 -1789.047612 34674 gdb_34675 C#CC1C2C1C1CC2O1 5.30901 1.089610 1.087100 1.9627 79.20 -0.2447 0.0451 0.2898 1141.2360 0.136754 -384.605619 -384.598632 -384.597687 -384.636841 28.767 -1734.861582 -1745.587593 -1755.069882 -1618.569732 34675 gdb_34676 C#CC1C2C3CC(C3)N12 3.73317 1.435480 1.300680 1.3746 82.70 -0.2245 0.0281 0.2526 1016.3049 0.149447 -364.711149 -364.704193 -364.703249 -364.742240 29.107 -1788.811668 -1800.445685 -1810.521597 -1665.700050 34676 gdb_34677 N#CC1C2C1C1CC2C1 4.98781 1.078820 1.076050 4.7406 80.90 -0.2799 0.0287 0.3086 1157.6113 0.151013 -364.789308 -364.782533 -364.781589 -364.820421 27.909 -1837.857144 -1849.604740 -1859.680652 -1714.759331 34677 gdb_34678 N#CC1C2C1C1CC2O1 5.30823 1.095130 1.092650 4.6374 73.46 -0.2761 0.0245 0.3006 1109.9326 0.126590 -400.713791 -400.707197 -400.706253 -400.744821 26.555 -1654.136314 -1664.219756 -1673.109676 -1544.101356 34678 gdb_34679 N#CC1C2C1N1CC2C1 5.14968 1.104760 1.098460 4.5631 77.05 -0.2466 0.0213 0.2679 1120.4863 0.139237 -380.810502 -380.803854 -380.802910 -380.841523 27.101 -1702.552399 -1713.490508 -1722.973424 -1585.774229 34679 gdb_34680 N#CC1C2C3CC(C3)N12 3.72363 1.463650 1.322600 3.6838 76.81 -0.2509 0.0065 0.2574 982.5489 0.139193 -380.818358 -380.811767 -380.810822 -380.849278 27.002 -1707.482109 -1718.455987 -1727.938275 -1590.640561 34680 gdb_34681 C#CC1C2C1C1CCC21 4.31730 1.078310 1.072770 1.1001 86.00 -0.2402 0.0496 0.2898 1203.0998 0.159621 -348.664774 -348.657125 -348.656181 -348.696617 31.241 -1908.315110 -1920.403443 -1931.072351 -1779.298004 34681 gdb_34682 C#CC1C2C1C1OCC21 4.54472 1.102060 1.090960 1.9218 78.59 -0.2455 0.0393 0.2848 1148.2353 0.135859 -384.587440 -384.580083 -384.579138 -384.619110 29.446 -1723.454096 -1733.947929 -1743.430218 -1607.443370 34682 gdb_34683 C#CC1C2C3CCC3N12 2.63080 1.795840 1.396410 1.5410 80.81 -0.2203 0.0278 0.2481 976.3833 0.148025 -364.692691 -364.685257 -364.684313 -364.724155 30.336 -1777.229107 -1788.563175 -1798.639087 -1654.351550 34683 gdb_34684 C#CC1C2C3OCC3N12 2.75289 1.861350 1.442440 0.6480 73.87 -0.2327 0.0234 0.2561 922.7463 0.124144 -400.613166 -400.606013 -400.605068 -400.644502 28.517 -1590.993221 -1600.725886 -1609.615178 -1481.150281 34684 gdb_34685 N#CC1C2C1C1CCC21 4.30196 1.085010 1.078390 4.6560 80.22 -0.2643 0.0295 0.2938 1171.6477 0.149482 -364.772986 -364.765733 -364.764789 -364.804636 29.021 -1827.614942 -1839.062589 -1849.138501 -1704.854102 34685 gdb_34686 N#CC1C2C1C1OCC21 4.52561 1.110780 1.098490 4.5182 72.92 -0.2689 0.0194 0.2884 1115.9137 0.125705 -400.694985 -400.688026 -400.687081 -400.726455 27.227 -1642.335380 -1652.189781 -1661.079074 -1532.576526 34686 gdb_34687 N#CC1C2C1N1CCC21 4.53303 1.101940 1.094390 4.1880 77.48 -0.2364 0.0210 0.2574 1138.5880 0.137965 -380.809138 -380.802066 -380.801122 -380.840637 27.999 -1701.696476 -1712.368522 -1721.851438 -1585.218256 34687 gdb_34688 N#CC1C2C3CCC3N12 2.63104 1.845960 1.426670 3.4110 75.25 -0.2437 0.0070 0.2507 942.8457 0.137653 -380.800062 -380.792966 -380.792022 -380.831385 28.299 -1696.001205 -1706.658190 -1716.141106 -1579.412543 34688 gdb_34689 N#CC1C2C3OCC3N12 2.76423 1.919310 1.480080 4.0480 68.40 -0.2561 0.0024 0.2585 887.5244 0.113852 -416.719810 -416.713014 -416.712070 -416.750957 26.451 -1509.309120 -1518.376625 -1526.673549 -1405.724954 34689 gdb_34690 C#CC1C2C3C2C2C3C12 3.98593 1.478580 1.358140 0.8577 79.68 -0.2220 0.0593 0.2813 971.3070 0.137108 -347.471837 -347.465154 -347.464209 -347.502728 28.081 -1787.588026 -1798.505427 -1807.987716 -1671.344494 34690 gdb_34691 C#CC1C2C3C2C2C3N12 4.05540 1.533460 1.405740 1.8854 75.97 -0.2299 0.0473 0.2772 934.4533 0.125275 -363.511584 -363.505037 -363.504093 -363.542372 27.161 -1663.925455 -1674.039017 -1682.928937 -1553.994663 34691 gdb_34692 C#CC1C2C3C2N2C3C12 4.08965 1.490650 1.374820 1.3682 75.65 -0.2308 0.0489 0.2797 947.0144 0.125510 -363.513377 -363.506809 -363.505865 -363.544234 27.089 -1665.050578 -1675.150963 -1684.040883 -1555.163085 34692 gdb_34693 N#CC1C2C3C2C2C3C12 3.99154 1.492900 1.368520 4.2969 74.33 -0.2409 0.0400 0.2809 943.0649 0.126906 -363.581008 -363.574703 -363.573759 -363.611711 25.935 -1707.489640 -1717.755059 -1726.644979 -1597.505510 34693 gdb_34694 N#CC1C2C3C2C2C3N12 4.06313 1.548110 1.416440 4.7928 70.69 -0.2489 0.0269 0.2758 907.0829 0.114997 -379.618989 -379.612807 -379.611863 -379.649590 25.074 -1582.718888 -1592.172311 -1600.469235 -1479.048126 34694 gdb_34695 N#CC1C2C3C2N2C3C12 4.09395 1.505960 1.386180 2.9365 70.46 -0.2475 0.0286 0.2762 918.7337 0.115244 -379.621146 -379.614948 -379.614004 -379.651814 24.984 -1584.072424 -1593.515807 -1601.812731 -1480.443706 34695 gdb_34696 C#CC1C2C3C4C1C2N34 4.21488 1.467590 1.402530 1.3903 75.80 -0.2341 0.0404 0.2745 939.8207 0.125447 -363.487634 -363.481128 -363.480184 -363.518469 26.742 -1648.896614 -1659.035905 -1667.925825 -1538.995315 34696 gdb_34697 C#CC1C2C3C4C2C1N34 5.17994 1.325050 1.312210 1.5453 76.90 -0.2346 0.0423 0.2769 978.4085 0.125174 -363.483190 -363.476658 -363.475714 -363.513970 26.918 -1646.107964 -1656.230939 -1665.120859 -1536.172152 34697 gdb_34698 C#CC1C2C3C4C3C2C14 4.12225 1.467540 1.395750 0.8272 80.39 -0.2382 0.0499 0.2880 959.5174 0.136869 -347.443693 -347.437061 -347.436117 -347.474555 27.794 -1769.927413 -1780.876817 -1790.359733 -1653.665683 34698 gdb_34699 C#CC1C2C3C4C3N1C24 4.21785 1.528300 1.453090 1.7534 76.58 -0.2249 0.0321 0.2570 918.9203 0.125103 -363.475359 -363.468855 -363.467911 -363.506101 26.927 -1641.193941 -1651.334487 -1660.224407 -1531.234284 34699 gdb_34700 C#CC1C2C3C4C3N2C14 4.24578 1.480940 1.410930 1.4969 76.32 -0.2297 0.0411 0.2708 936.3197 0.125361 -363.481740 -363.475227 -363.474283 -363.512568 26.803 -1645.198076 -1655.332974 -1664.222894 -1535.292385 34700 gdb_34701 N#CC1C2C3C4C1C2N34 4.23016 1.478810 1.415470 2.9645 70.50 -0.2514 0.0190 0.2704 912.1199 0.115220 -379.595178 -379.589042 -379.588098 -379.625831 24.630 -1567.777271 -1577.259559 -1585.556483 -1464.139139 34701 gdb_34702 N#CC1C2C3C4C2C1N34 5.18897 1.333250 1.319180 3.3817 71.48 -0.2512 0.0216 0.2728 950.8314 0.114945 -379.590819 -379.584660 -379.583716 -379.621414 24.793 -1565.041959 -1574.509815 -1582.806739 -1461.367432 34702 gdb_34703 N#CC1C2C3C4C3C2C14 4.13520 1.479850 1.409380 4.2441 74.93 -0.2600 0.0293 0.2893 931.2535 0.126715 -363.552672 -363.546419 -363.545475 -363.583353 25.632 -1689.708545 -1700.006595 -1708.896515 -1579.710609 34703 gdb_34704 N#CC1C2C3C4C3N1C24 4.22974 1.542250 1.468040 4.3195 71.16 -0.2440 0.0101 0.2542 891.3316 0.114827 -379.582107 -379.575965 -379.575020 -379.612675 24.843 -1559.575101 -1569.053624 -1577.349921 -1455.883631 34704 gdb_34705 N#CC1C2C3C4C3N2C14 4.25849 1.492890 1.424170 2.8702 71.04 -0.2470 0.0195 0.2665 908.5344 0.115115 -379.589238 -379.583092 -379.582148 -379.619889 24.698 -1564.049867 -1573.525881 -1581.822805 -1460.410481 34705 gdb_34706 C#CC1C2C3C1N=CN23 4.52009 1.397040 1.247820 1.4228 74.30 -0.2441 -0.0182 0.2259 978.2226 0.113696 -379.585349 -379.578661 -379.577717 -379.616322 26.847 -1561.609485 -1570.745388 -1579.042312 -1458.172156 34706 gdb_34707 C#CC1C2C3C=CC1C23 3.12421 1.635440 1.453440 0.8199 81.18 -0.2224 0.0123 0.2347 950.8258 0.136965 -347.487314 -347.480361 -347.479417 -347.518421 28.831 -1797.299983 -1808.047957 -1817.530873 -1681.191992 34707 gdb_34708 C#CC1C2C3C=CC1N23 3.21397 1.637300 1.449700 1.2307 77.00 -0.2204 -0.0036 0.2168 933.4806 0.125451 -363.530788 -363.523935 -363.522991 -363.561891 27.868 -1675.976138 -1685.897682 -1694.787602 -1566.243011 34708 gdb_34709 C#CC1C2C3N=CN1C23 3.39097 1.700240 1.510200 1.8551 73.11 -0.2345 -0.0123 0.2222 890.0620 0.113563 -379.572990 -379.566306 -379.565361 -379.603923 26.914 -1553.854101 -1562.992515 -1571.288811 -1450.391672 34709 gdb_34710 C#CC1C2C=CC3C2N13 3.13341 1.701950 1.515200 1.6429 77.73 -0.2305 -0.0029 0.2276 913.1050 0.125139 -363.523374 -363.516524 -363.515580 -363.554385 28.030 -1671.323786 -1681.247213 -1690.137133 -1561.532929 34710 gdb_34711 N#CC1C2C3C1N=CN23 4.51516 1.407350 1.255780 2.7671 68.85 -0.2689 -0.0356 0.2333 950.3573 0.103419 -395.691563 -395.685248 -395.684304 -395.722345 24.728 -1479.655554 -1488.136338 -1495.840266 -1382.475746 34711 gdb_34712 N#CC1C2C3C=CC1C23 3.13148 1.660700 1.473480 4.2405 75.77 -0.2401 -0.0034 0.2367 921.0933 0.126812 -363.596445 -363.589872 -363.588928 -363.627364 26.668 -1717.176496 -1727.273743 -1736.163663 -1607.327908 34712 gdb_34713 N#CC1C2C3C=CC1N23 3.21809 1.663470 1.470310 2.3203 71.80 -0.2378 -0.0198 0.2180 903.6324 0.115236 -379.638541 -379.632060 -379.631116 -379.669457 25.744 -1594.987943 -1604.253741 -1612.550665 -1491.514847 34713 gdb_34714 N#CC1C2C3N=CN1C23 3.40455 1.719580 1.525290 4.4160 67.79 -0.2557 -0.0303 0.2253 863.6230 0.103184 -395.677609 -395.671281 -395.670337 -395.708354 24.876 -1470.899294 -1479.371920 -1487.075848 -1373.696267 34714 gdb_34715 N#CC1C2C=CC3C2N13 3.14152 1.729430 1.536100 4.2687 72.35 -0.2494 -0.0197 0.2296 884.2162 0.114868 -379.630403 -379.623915 -379.622971 -379.661232 25.945 -1589.881275 -1599.142681 -1607.439605 -1486.353585 34715 gdb_34716 C#CC1C2C3C=CC2C13 5.21777 1.230200 1.127210 0.6722 83.20 -0.2234 0.0013 0.2246 1080.5518 0.136625 -347.461036 -347.454147 -347.453202 -347.492060 28.643 -1780.810301 -1791.598436 -1801.080724 -1664.650228 34716 gdb_34717 C#CC1C2C3C=CC2N13 5.35108 1.266500 1.161190 1.7915 79.83 -0.2223 -0.0127 0.2096 1044.0063 0.124838 -363.488431 -363.481642 -363.480698 -363.519356 27.929 -1649.396739 -1659.358444 -1668.248364 -1539.551916 34717 gdb_34718 N#CC1C2C3C=CC2C13 5.22871 1.239070 1.135560 4.1975 77.60 -0.2402 -0.0135 0.2266 1050.1241 0.126456 -363.569591 -363.563080 -363.562135 -363.600437 26.475 -1700.325369 -1710.461522 -1719.350815 -1590.430973 34718 gdb_34719 N#CC1C2C3C=CC2N13 5.35885 1.276040 1.169920 4.6348 74.21 -0.2407 -0.0286 0.2121 1014.3030 0.114561 -379.594986 -379.588559 -379.587614 -379.625738 25.837 -1567.656789 -1576.956472 -1585.252769 -1464.080781 34719 gdb_34720 C#CC1C2C3CC1CC23 3.53233 1.424890 1.395630 0.7610 83.36 -0.2498 0.0557 0.3055 1011.0243 0.162069 -348.735328 -348.728365 -348.727421 -348.766391 29.416 -1952.588380 -1965.107184 -1975.776092 -1823.081817 34720 gdb_34721 C#CC1C2C3CC1CN23 3.63448 1.439700 1.416270 1.2500 79.60 -0.2383 0.0478 0.2861 983.7638 0.150439 -364.774629 -364.767795 -364.766851 -364.805626 28.468 -1828.645940 -1840.356513 -1850.432425 -1705.475336 34721 gdb_34722 C#CC1C2C3CC1OC23 3.66749 1.443250 1.422370 1.1019 75.75 -0.2331 0.0491 0.2821 965.9774 0.137938 -384.652180 -384.645468 -384.644524 -384.683101 27.940 -1764.079029 -1774.977605 -1784.460521 -1647.598298 34722 gdb_34723 C#CC1C2C3OC1OC23 3.88728 1.471450 1.447010 1.6160 68.29 -0.2420 0.0445 0.2865 924.0352 0.113756 -420.571327 -420.564856 -420.563912 -420.602158 26.363 -1577.009811 -1586.281884 -1594.578808 -1473.587542 34723 gdb_34724 C#CC1C2CC3C(C2)N13 3.59994 1.468960 1.437140 1.9266 79.81 -0.2413 0.0454 0.2867 977.0623 0.150248 -364.774125 -364.767295 -364.766351 -364.805081 28.526 -1828.329675 -1840.042758 -1850.118670 -1705.133343 34724 gdb_34725 N#CC1C2C3CC1CC23 3.53249 1.439730 1.408810 4.2187 77.89 -0.2820 0.0364 0.3184 982.2033 0.151853 -364.844465 -364.837866 -364.836922 -364.875366 27.291 -1872.468658 -1884.326696 -1894.402608 -1749.237813 34725 gdb_34726 N#CC1C2C3CC1CN23 3.63516 1.455090 1.430230 2.9959 74.29 -0.2574 0.0279 0.2853 955.0477 0.140192 -380.882639 -380.876170 -380.875225 -380.913468 26.358 -1747.819015 -1758.869449 -1768.351737 -1630.920364 34726 gdb_34727 N#CC1C2C3CC1OC23 3.66694 1.458860 1.436510 3.1898 70.50 -0.2552 0.0289 0.2840 937.3200 0.127634 -400.760168 -400.753810 -400.752866 -400.790934 25.853 -1683.238299 -1693.469833 -1702.359753 -1573.037679 34727 gdb_34728 N#CC1C2C3CN1CC23 3.65812 1.491310 1.445640 4.5941 74.04 -0.2616 0.0214 0.2829 945.8304 0.140254 -380.871554 -380.865133 -380.864189 -380.902281 26.402 -1740.863078 -1751.943632 -1761.426548 -1623.900421 34728 gdb_34729 N#CC1C2C3OC1OC23 3.89148 1.486800 1.460030 3.9565 63.18 -0.2674 0.0230 0.2904 896.0682 0.103431 -436.678401 -436.672289 -436.671345 -436.709052 24.290 -1495.595538 -1504.203706 -1511.907634 -1398.437692 34729 gdb_34730 N#CC1C2CC3C(C2)N13 3.60095 1.484800 1.451590 4.7981 74.37 -0.2615 0.0254 0.2869 948.6582 0.139982 -380.881516 -380.875045 -380.874101 -380.912304 26.443 -1747.114323 -1758.163501 -1767.646417 -1630.189943 34730 gdb_34731 C#CC1C2C3CC=C1C23 3.39477 1.517520 1.317470 1.0787 84.70 -0.2135 -0.0375 0.1760 997.6731 0.135694 -347.415273 -347.408121 -347.407177 -347.446574 29.326 -1752.093607 -1762.716707 -1772.199623 -1636.107353 34731 gdb_34732 C#CC1C2C3CN=C1N23 3.64938 1.520090 1.314070 2.1974 76.24 -0.2435 -0.0530 0.1904 964.6674 0.112624 -379.525639 -379.518763 -379.517818 -379.556824 27.348 -1524.140922 -1533.158854 -1541.455151 -1420.836626 34732 gdb_34733 C#CC1C2C3N2CC=C13 3.52400 1.528390 1.348540 0.5548 80.75 -0.2169 -0.0525 0.1645 966.5309 0.123710 -363.445406 -363.438339 -363.437395 -363.476647 28.663 -1622.398164 -1632.185422 -1641.075342 -1512.751634 34733 gdb_34734 C#CC1N2C3CC=C1C23 3.36799 1.584700 1.377430 1.0904 81.32 -0.2149 -0.0438 0.1711 956.4443 0.123834 -363.448703 -363.441607 -363.440662 -363.479960 28.668 -1624.467061 -1634.236121 -1643.125414 -1514.830571 34734 gdb_34735 N#CC1C2C3CC=C1C23 3.39402 1.542580 1.336180 3.9872 78.94 -0.2317 -0.0563 0.1754 966.0248 0.125479 -363.522779 -363.515998 -363.515053 -363.553905 27.193 -1670.950418 -1680.917143 -1689.806436 -1561.231724 34735 gdb_34736 N#CC1C2C3CN=C1N23 3.64639 1.544180 1.333540 4.0157 70.63 -0.2637 -0.0739 0.1898 933.0887 0.102318 -395.629999 -395.623484 -395.622540 -395.660990 25.302 -1441.023590 -1449.378873 -1457.082801 -1343.974931 34736 gdb_34737 N#CC1C2C3N2CC=C13 3.52480 1.553880 1.367760 3.0183 75.05 -0.2348 -0.0717 0.1631 935.2240 0.113444 -379.551852 -379.545154 -379.544210 -379.582917 26.548 -1540.589816 -1549.719444 -1558.016368 -1437.210218 34737 gdb_34738 N#CC1N2C3CC=C1C23 3.36566 1.614020 1.398530 3.7979 75.67 -0.2341 -0.0637 0.1704 925.1969 0.113498 -379.553942 -379.547205 -379.546261 -379.585022 26.605 -1541.901310 -1551.006465 -1559.303389 -1438.531125 34738 gdb_34739 C#CC1C2C3CCC1C23 2.85853 1.618970 1.442520 0.7836 83.29 -0.2475 0.0481 0.2956 991.8536 0.161145 -348.704280 -348.696968 -348.696024 -348.735738 30.162 -1933.105480 -1945.405284 -1956.074192 -1803.846784 34739 gdb_34740 C#CC1C2C3CCN1C23 2.97209 1.670820 1.493050 1.3369 79.93 -0.2221 0.0296 0.2517 952.7249 0.149404 -364.733815 -364.726698 -364.725754 -364.765047 29.261 -1803.034787 -1814.567775 -1824.643687 -1680.011648 34740 gdb_34741 C#CC1C2C3COC1C23 3.00375 1.654160 1.466170 1.8359 76.42 -0.2357 0.0444 0.2802 946.8165 0.137086 -384.623272 -384.616214 -384.615269 -384.654588 28.577 -1745.938998 -1756.620457 -1766.102745 -1629.706134 34741 gdb_34742 C#CC1C2C3OCC1C23 3.02547 1.650180 1.468740 1.8254 76.35 -0.2275 0.0428 0.2703 945.4759 0.136996 -384.619983 -384.612947 -384.612003 -384.651289 28.543 -1743.875121 -1754.570385 -1764.053301 -1627.635982 34742 gdb_34743 C#CC1C2CCC3C2N13 2.88246 1.673260 1.495490 1.8871 79.77 -0.2261 0.0305 0.2566 956.3394 0.149392 -364.740039 -364.732870 -364.731926 -364.771334 29.319 -1806.940403 -1818.440761 -1828.516673 -1683.956797 34743 gdb_34744 C#CC1C2OCC3C2N13 3.02513 1.706890 1.516060 0.8769 72.94 -0.2337 0.0255 0.2591 913.1506 0.125273 -400.657109 -400.650190 -400.649246 -400.688280 27.732 -1618.567849 -1628.447351 -1637.337271 -1508.621370 34744 gdb_34745 N#CC1C2C3C1CCN23 4.01134 1.331140 1.192030 3.7780 75.69 -0.2581 0.0276 0.2857 1042.9421 0.139033 -380.849439 -380.842605 -380.841661 -380.880724 27.160 -1726.985717 -1737.807109 -1747.290025 -1610.373209 34745 gdb_34746 N#CC1C2C3CCC1C23 2.86124 1.645230 1.463980 4.1742 77.79 -0.2747 0.0280 0.3027 961.7945 0.150977 -364.813371 -364.806424 -364.805480 -364.844676 28.025 -1852.956893 -1864.596558 -1874.672470 -1729.979562 34746 gdb_34747 N#CC1C2C3CCC1N23 2.92790 1.658180 1.469340 2.2696 73.94 -0.2563 0.0178 0.2741 940.6104 0.139388 -380.857241 -380.850375 -380.849431 -380.888562 27.138 -1731.881542 -1742.682854 -1752.165770 -1615.291625 34747 gdb_34748 N#CC1C2C3CCN1C23 2.97322 1.700960 1.517760 3.7902 74.43 -0.2434 0.0086 0.2520 922.6051 0.139123 -380.840835 -380.834066 -380.833122 -380.871914 27.193 -1721.586629 -1732.448810 -1741.931726 -1604.844855 34748 gdb_34749 N#CC1C2C3COC1C23 3.00947 1.677420 1.485960 4.8586 71.02 -0.2581 0.0234 0.2815 918.1362 0.126876 -400.731606 -400.724909 -400.723965 -400.762760 26.466 -1665.315387 -1675.334196 -1684.224116 -1555.358240 34749 gdb_34750 N#CC1C2C3OCC1C23 3.03469 1.674870 1.490050 5.0191 70.92 -0.2453 0.0220 0.2673 916.1304 0.126757 -400.728040 -400.721363 -400.720418 -400.759183 26.444 -1663.077690 -1673.109049 -1681.998341 -1553.113640 34750 gdb_34751 N#CC1C2CCC3C2N13 2.88464 1.702460 1.518850 4.2803 74.28 -0.2477 0.0092 0.2569 926.6692 0.139089 -380.847132 -380.840310 -380.839366 -380.878275 27.262 -1725.538053 -1736.366976 -1745.849892 -1608.836440 34751 gdb_34752 N#CC1C2NCC3C2N13 2.96506 1.717760 1.528710 5.2285 70.91 -0.2454 0.0109 0.2563 904.5471 0.127733 -396.883215 -396.876513 -396.875569 -396.914268 26.636 -1599.576289 -1609.591333 -1618.481253 -1489.195574 34752 gdb_34753 N#CC1C2OCC3C2N13 3.02933 1.734300 1.538870 4.2487 67.55 -0.2566 0.0032 0.2598 884.4188 0.114939 -416.763164 -416.756590 -416.755645 -416.794177 25.696 -1536.514145 -1545.720957 -1554.017253 -1432.845893 34753 gdb_34754 C#CC1C2C3CCC2C13 4.79202 1.186140 1.083890 0.8776 85.88 -0.2509 0.0498 0.3006 1149.6567 0.160972 -348.688461 -348.681218 -348.680274 -348.719905 29.799 -1923.178916 -1935.522018 -1946.190926 -1793.911434 34754 gdb_34755 C#CC1C2C3COC2C13 5.10109 1.192810 1.099800 0.8403 78.05 -0.2389 0.0462 0.2852 1097.4066 0.136893 -384.607595 -384.600643 -384.599699 -384.638817 28.280 -1736.101540 -1746.849514 -1756.332430 -1619.809689 34755 gdb_34756 N#CC1C2C3CCC2C13 4.79856 1.194840 1.091770 4.3749 80.22 -0.3001 0.0298 0.3299 1118.3347 0.150820 -364.797341 -364.790472 -364.789528 -364.828609 27.647 -1842.897924 -1854.586534 -1864.662446 -1719.897375 34756 gdb_34757 N#CC1C2C3CCC2N13 4.91265 1.230550 1.125160 4.6742 76.96 -0.2509 0.0094 0.2603 1080.7441 0.138840 -380.823675 -380.816881 -380.815937 -380.854851 27.065 -1710.818575 -1721.665068 -1731.147984 -1594.137669 34757 gdb_34758 N#CC1C2C3CCN2C13 4.90831 1.222090 1.113330 3.7210 76.66 -0.2549 0.0225 0.2773 1085.7888 0.138834 -380.827017 -380.820262 -380.819317 -380.858184 26.979 -1712.915710 -1723.786676 -1733.268964 -1596.229156 34758 gdb_34759 N#CC1C2C3COC2C13 5.10656 1.202340 1.108470 2.7093 72.64 -0.2575 0.0260 0.2834 1065.9405 0.126710 -400.715690 -400.709112 -400.708167 -400.746737 26.137 -1655.327954 -1665.421436 -1674.310729 -1545.303663 34759 gdb_34760 C#CC1C2C=CC1C=C2 3.40144 1.486480 1.435230 0.6182 81.59 -0.2251 -0.0127 0.2124 972.5717 0.137088 -347.504211 -347.497220 -347.496276 -347.535186 29.337 -1807.903002 -1818.627131 -1828.110047 -1691.712181 34760 gdb_34761 N#CC1C2C=CC1C=C2 3.41033 1.503770 1.453640 4.1368 75.96 -0.2421 -0.0299 0.2122 942.9868 0.126895 -363.612972 -363.606351 -363.605407 -363.643763 27.201 -1727.547337 -1737.614464 -1746.504384 -1617.618428 34761 gdb_34762 C#CC1C2C(CN12)C#C 3.93166 1.082950 0.998820 1.2660 81.67 -0.2364 0.0231 0.2595 1199.7205 0.122591 -363.489587 -363.481357 -363.480413 -363.522335 31.671 -1650.122139 -1659.179604 -1668.069524 -1541.421265 34762 gdb_34763 C#CC1C2C(CN12)C#N 3.90188 1.092570 1.005120 3.8337 76.10 -0.2552 0.0082 0.2634 1168.1639 0.112368 -379.596300 -379.588455 -379.587511 -379.628851 29.510 -1568.481336 -1576.891211 -1585.188135 -1466.034216 34763 gdb_34764 C#CC1C2CC(C#C)C12 2.11839 1.793940 1.193890 1.2059 83.05 -0.2399 0.0399 0.2798 1068.5960 0.134406 -347.451707 -347.443347 -347.442403 -347.484453 32.565 -1774.956270 -1784.821339 -1794.304255 -1659.876767 34764 gdb_34765 C#CC1C2CC(C#C)N12 2.14837 1.889200 1.241310 1.6206 79.88 -0.2331 0.0178 0.2508 1024.6860 0.122480 -363.485779 -363.477536 -363.476591 -363.518360 31.785 -1647.732585 -1656.781892 -1665.671185 -1538.926917 34765 gdb_34766 C#CC1C2CC(C#N)C12 2.14301 1.838370 1.220900 4.4004 77.84 -0.2556 0.0250 0.2806 1031.2252 0.124269 -363.560508 -363.552537 -363.551593 -363.593058 30.363 -1694.625705 -1703.845695 -1712.735615 -1585.800584 34766 gdb_34767 C#CC1C2CC(C#N)N12 2.19336 1.923530 1.269630 4.0695 74.61 -0.2517 0.0001 0.2518 988.1921 0.112245 -379.592708 -379.584841 -379.583897 -379.625087 29.645 -1566.227323 -1574.623394 -1582.920318 -1463.672273 34767 gdb_34768 C#CC1C2NC(C#N)C12 2.16077 1.851340 1.214940 5.0596 74.57 -0.2406 0.0126 0.2533 1017.8575 0.112411 -379.588051 -379.580147 -379.579203 -379.620591 29.920 -1563.305014 -1571.677867 -1579.974791 -1460.850992 34768 gdb_34769 C#CC1C2OC(C#C)C12 2.15217 1.867960 1.207310 1.8557 76.12 -0.2358 0.0157 0.2515 1026.4213 0.109960 -383.362750 -383.354612 -383.353668 -383.395401 31.057 -1582.801719 -1591.028362 -1599.325286 -1480.777540 34769 gdb_34770 C#CC1C2OC(C#N)C12 2.17156 1.927280 1.237310 4.4071 70.94 -0.2539 -0.0059 0.2481 988.1686 0.099646 -399.467763 -399.459987 -399.459043 -399.500222 28.975 -1500.094150 -1507.658771 -1515.362699 -1404.326864 34770 gdb_34771 C#CC1CC2C(C#N)C12 2.14185 1.833400 1.217630 4.3559 77.90 -0.2621 0.0229 0.2850 1034.6665 0.124174 -363.559702 -363.551702 -363.550757 -363.592318 30.401 -1694.119933 -1703.321725 -1712.211017 -1585.336228 34771 gdb_34772 C#CC1CC2C(C#N)N12 2.18137 1.927640 1.268090 3.1912 74.77 -0.2569 -0.0006 0.2563 990.7023 0.112192 -379.591779 -379.583893 -379.582949 -379.624210 29.667 -1565.644368 -1574.028515 -1582.325439 -1463.121947 34772 gdb_34773 C#CC1CN2C(C#N)C12 2.21866 1.834420 1.229040 3.2242 74.18 -0.2619 0.0063 0.2682 1008.5912 0.112437 -379.592773 -379.584915 -379.583971 -379.625260 29.540 -1566.268112 -1574.669830 -1582.966754 -1463.780832 34773 gdb_34774 C#CC1NC2C(C#N)C12 2.17231 1.829960 1.209420 5.4441 74.73 -0.2420 0.0212 0.2632 1022.5865 0.112429 -379.589168 -379.581261 -379.580316 -379.621756 29.880 -1564.005942 -1572.376912 -1580.673208 -1461.582040 34774 gdb_34775 C#CC1OC2C(C#N)C12 2.16971 1.918440 1.232330 4.6734 71.09 -0.2625 0.0027 0.2652 991.7636 0.099739 -399.470085 -399.462321 -399.461377 -399.502566 28.895 -1501.551226 -1509.123377 -1516.827305 -1405.797745 34775 gdb_34776 N#CC1C2C(CN12)C#N 3.96995 1.098830 1.014690 2.1976 70.56 -0.2823 -0.0139 0.2684 1137.5300 0.101966 -395.699492 -395.691973 -395.691029 -395.731916 27.511 -1484.631073 -1492.356337 -1500.060264 -1388.481634 34776 gdb_34777 N#CC1C2CC(C#N)C12 2.17105 1.829440 1.227350 7.1878 72.81 -0.3023 0.0072 0.3095 1010.1214 0.113942 -379.665293 -379.657653 -379.656709 -379.697753 28.310 -1611.775064 -1620.313579 -1628.610503 -1509.270842 34777 gdb_34778 N#CC1C2CC(C#N)N12 2.20822 1.933850 1.281810 6.2370 69.62 -0.2806 -0.0191 0.2614 965.0694 0.101834 -395.694955 -395.687409 -395.686465 -395.727231 27.655 -1481.784065 -1489.492385 -1497.196313 -1385.541755 34778 gdb_34779 N#CC1C2NC(C#N)C12 2.20518 1.819230 1.215480 8.0776 69.64 -0.2624 -0.0006 0.2618 999.8952 0.102077 -395.693159 -395.685595 -395.684650 -395.725588 27.884 -1480.657059 -1488.354084 -1496.057385 -1384.510757 34779 gdb_34780 N#CC1C2OC(C#N)C12 2.20213 1.915250 1.242450 7.3137 66.05 -0.2878 -0.0206 0.2672 967.6871 0.089345 -415.571467 -415.564042 -415.563098 -415.603790 26.908 -1416.565172 -1423.460868 -1430.571800 -1327.089919 34780 gdb_34781 C#CC12CC(C1)C2C#N 2.29223 1.597300 1.115830 4.0035 81.09 -0.2748 0.0070 0.2818 1093.9853 0.124587 -363.544430 -363.536720 -363.535776 -363.576667 29.951 -1684.536615 -1693.920385 -1702.810305 -1575.515084 34781 gdb_34782 C#CC12CC(N1)C2C#N 2.33027 1.615390 1.125190 5.3558 77.83 -0.2617 -0.0005 0.2613 1072.5438 0.112813 -379.574031 -379.566386 -379.565442 -379.606249 29.340 -1554.507338 -1563.042715 -1571.339639 -1451.851258 34782 gdb_34783 C#CC12CC(O1)C2C#N 2.34302 1.653930 1.140920 4.8332 73.79 -0.2680 -0.0119 0.2561 1047.7546 0.099467 -399.450510 -399.442856 -399.441912 -399.482768 29.045 -1489.267737 -1496.908914 -1504.612842 -1393.374322 34783 gdb_34784 C#CC12CN(C1)C2C#N 2.35977 1.585240 1.113230 4.2054 77.12 -0.2683 -0.0077 0.2606 1077.4486 0.112770 -379.563480 -379.555864 -379.554920 -379.595688 29.191 -1547.886490 -1556.440066 -1564.736990 -1445.224136 34784 gdb_34785 C#CC1C2CC1(C2)C#C 2.27393 1.586760 1.106670 0.6615 86.75 -0.2497 0.0252 0.2749 1122.3602 0.134773 -347.437211 -347.429126 -347.428181 -347.469629 32.110 -1765.859899 -1775.897533 -1785.379822 -1650.574573 34785 gdb_34786 C#CC1C2CC1(C2)C#N 2.29273 1.590490 1.113460 4.1122 80.92 -0.2725 0.0068 0.2792 1095.9837 0.124617 -363.543300 -363.535584 -363.534640 -363.575547 29.945 -1683.827530 -1693.207535 -1702.097455 -1574.812274 34786 gdb_34787 C#CC1C2CC1(N2)C#N 2.37989 1.549000 1.109970 4.1536 77.43 -0.2666 -0.0028 0.2638 1081.9899 0.112838 -379.573270 -379.565606 -379.564662 -379.605531 29.378 -1554.029804 -1562.553258 -1570.850182 -1451.400707 34787 gdb_34788 C#CC1C2CC1(O2)C#C 2.44482 1.516520 1.103850 1.6151 79.15 -0.2470 0.0067 0.2538 1094.5494 0.109905 -383.346069 -383.338086 -383.337142 -383.378482 31.081 -1572.334241 -1580.658148 -1588.955072 -1470.160716 34788 gdb_34789 C#CC1C2CC1(O2)C#N 2.46857 1.517700 1.109740 4.3474 73.37 -0.2698 -0.0152 0.2546 1069.2530 0.099581 -399.448109 -399.440478 -399.439534 -399.480352 29.014 -1487.761088 -1495.416698 -1503.120626 -1391.858260 34789 gdb_34790 C#CC1N2CC1(C2)C#C 2.33967 1.575440 1.104090 1.4760 82.77 -0.2453 0.0130 0.2583 1105.4157 0.123108 -363.458625 -363.450659 -363.449715 -363.490997 31.251 -1630.693206 -1639.916333 -1648.806253 -1521.756388 34790 gdb_34791 C#CC1N2CC1(C2)C#N 2.35575 1.578500 1.109890 2.2071 77.16 -0.2633 -0.0052 0.2581 1079.6523 0.112779 -379.563460 -379.555826 -379.554881 -379.595694 29.219 -1547.873940 -1556.416220 -1564.712517 -1445.227901 34791 gdb_34792 N#CC1C2CC1(C2)C#N 2.32616 1.588450 1.119910 5.4689 75.34 -0.3201 -0.0123 0.3078 1069.9689 0.114316 -379.648114 -379.640749 -379.639804 -379.680182 27.903 -1600.995087 -1609.706167 -1618.002464 -1498.244881 34792 gdb_34793 N#CC1C2CC1(N2)C#N 2.41093 1.549080 1.116420 4.3340 71.95 -0.2886 -0.0224 0.2662 1055.8611 0.102457 -395.676964 -395.669641 -395.668697 -395.709049 27.385 -1470.494550 -1478.342806 -1486.046734 -1374.132386 34793 gdb_34794 N#CC1C2CC1(O2)C#N 2.49779 1.520450 1.117060 3.8334 68.00 -0.2933 -0.0333 0.2600 1042.4555 0.089112 -415.551127 -415.543821 -415.542877 -415.583212 27.070 -1403.801639 -1410.772009 -1417.882941 -1314.177038 34794 gdb_34795 N#CC1N2CC1(C2)C#N 2.38991 1.577200 1.116630 4.0493 71.58 -0.2874 -0.0268 0.2606 1053.8829 0.102409 -395.665741 -395.658453 -395.657508 -395.697784 27.223 -1463.452017 -1471.322235 -1479.025535 -1367.063497 34795 gdb_34796 C#CC1C2CC1C1CC21 4.02934 1.284180 1.214250 0.8866 85.00 -0.2484 0.0531 0.3015 1084.1103 0.161061 -348.677756 -348.670616 -348.669672 -348.708894 30.259 -1916.461432 -1928.869167 -1939.538075 -1787.001932 34796 gdb_34797 C#CC1C2CC1C1OC21 4.06376 1.315700 1.241290 1.8958 77.11 -0.2511 0.0461 0.2971 1032.6922 0.136815 -384.603612 -384.596710 -384.595766 -384.634651 28.669 -1733.602172 -1744.381521 -1753.864437 -1617.195487 34797 gdb_34798 C#CC1C2CC1N1CC21 4.18820 1.299820 1.231570 1.0164 82.08 -0.2280 0.0472 0.2752 1054.2007 0.149283 -364.715140 -364.708123 -364.707179 -364.746201 29.414 -1791.316057 -1802.911796 -1812.987708 -1668.185613 34798 gdb_34799 C#CC1C2NC1C1OC21 4.13144 1.320780 1.240630 1.9216 73.68 -0.2400 0.0428 0.2828 1017.7189 0.125316 -400.637975 -400.631150 -400.630206 -400.669006 27.993 -1606.561092 -1616.499580 -1625.389500 -1496.526761 34799 gdb_34800 C#CC1C2OC1C1CC21 4.24737 1.295280 1.223930 1.9405 77.32 -0.2492 0.0459 0.2951 1048.7929 0.136681 -384.594266 -384.587262 -384.586318 -384.625394 28.992 -1727.737472 -1738.452816 -1747.935732 -1611.386636 34800 gdb_34801 C#CC1C2OC1C1NC21 4.24477 1.319280 1.241220 2.2705 74.01 -0.2378 0.0461 0.2839 1020.0980 0.125049 -400.635163 -400.628289 -400.627344 -400.666234 28.221 -1604.796537 -1614.704276 -1623.593569 -1494.787306 34801 gdb_34802 C#CC1C2OC1C1OC21 4.26409 1.327150 1.248830 0.5810 69.56 -0.2469 0.0356 0.2825 998.8818 0.112287 -420.516356 -420.509582 -420.508637 -420.547391 27.451 -1542.515013 -1551.596951 -1559.893248 -1439.220757 34802 gdb_34803 N#CC1C2CC1C1CC21 4.03399 1.295020 1.224820 4.3766 79.37 -0.2725 0.0333 0.3057 1053.7102 0.150870 -364.786684 -364.779915 -364.778971 -364.817649 28.104 -1836.210561 -1847.961922 -1858.037834 -1713.019876 34803 gdb_34804 N#CC1C2CC1C1NC21 4.03977 1.320740 1.244820 5.4879 76.01 -0.2474 0.0348 0.2822 1023.6608 0.139314 -380.829595 -380.822966 -380.822022 -380.860496 27.290 -1714.533428 -1725.483460 -1734.966376 -1597.679957 34804 gdb_34805 N#CC1C2CC1C1OC21 4.06423 1.328190 1.252860 4.1715 71.59 -0.2771 0.0258 0.3030 1002.3610 0.126584 -400.711936 -400.705402 -400.704458 -400.742804 26.524 -1652.972285 -1663.093378 -1671.983298 -1542.835671 34805 gdb_34806 N#CC1C2CC1N1CC21 4.19239 1.310720 1.242180 3.5484 76.54 -0.2497 0.0270 0.2767 1024.1765 0.139069 -380.823319 -380.816673 -380.815729 -380.854206 27.268 -1710.595182 -1721.534546 -1731.017462 -1593.732925 34806 gdb_34807 N#CC1C2CN1C1CC21 4.16301 1.327620 1.259830 4.8035 75.87 -0.2470 0.0161 0.2632 1019.4373 0.138869 -380.806293 -380.799646 -380.798702 -380.837147 27.395 -1699.911213 -1710.849950 -1720.332866 -1583.028249 34807 gdb_34808 N#CC1C2NC1C1CC21 4.13357 1.298910 1.226400 5.7002 75.88 -0.2514 0.0329 0.2843 1037.4081 0.139496 -380.823389 -380.816711 -380.815767 -380.854328 27.381 -1710.639107 -1721.558391 -1731.041307 -1593.809482 34808 gdb_34809 N#CC1C2NC1C1NC21 4.12460 1.325210 1.245310 6.6687 72.66 -0.2568 0.0330 0.2898 1008.0178 0.127863 -396.865360 -396.858823 -396.857879 -396.896233 26.575 -1588.372116 -1598.490699 -1607.380619 -1477.878449 34809 gdb_34810 N#CC1C2NC1C1OC21 4.14518 1.332380 1.252550 5.1501 68.19 -0.2572 0.0221 0.2793 987.2117 0.115087 -416.746190 -416.739739 -416.738794 -416.777034 25.854 -1525.862807 -1535.146803 -1543.443099 -1422.088506 34810 gdb_34811 N#CC1C2OC1C1CC21 4.26129 1.305680 1.235010 5.1394 71.86 -0.2687 0.0246 0.2934 1018.5718 0.126441 -400.702058 -400.695424 -400.694480 -400.733001 26.867 -1646.773751 -1656.832093 -1665.722013 -1536.684200 34811 gdb_34812 N#CC1C2OC1C1NC21 4.25090 1.331630 1.253260 5.8243 68.57 -0.2589 0.0250 0.2839 989.5767 0.114819 -416.743313 -416.736818 -416.735874 -416.774191 26.065 -1524.057464 -1533.313849 -1541.610773 -1420.304498 34812 gdb_34813 N#CC1C2OC1C1OC21 4.27012 1.339110 1.260500 4.1195 64.21 -0.2679 0.0139 0.2818 968.9214 0.102011 -436.623357 -436.616951 -436.616007 -436.654207 25.334 -1461.054933 -1469.478613 -1477.182541 -1364.021961 34813 gdb_34814 C#CC1C2CC1C21CC1 4.79450 1.084670 1.000690 0.6968 87.95 -0.2524 0.0467 0.2991 1226.2585 0.158923 -348.647947 -348.640068 -348.639123 -348.679953 31.983 -1897.756016 -1909.700022 -1920.368303 -1768.841194 34814 gdb_34815 C#CC1C2CC1C21CO1 5.11851 1.081640 1.006920 1.2677 79.81 -0.2522 0.0418 0.2940 1179.5250 0.135173 -384.573715 -384.566132 -384.565187 -384.605522 30.249 -1714.841535 -1725.193551 -1734.675839 -1598.916777 34815 gdb_34816 C#CC1C2CN1C21CC1 4.94651 1.119030 1.034900 1.6934 84.67 -0.2348 0.0266 0.2614 1182.1403 0.147047 -364.673424 -364.665667 -364.664722 -364.705291 31.270 -1765.138891 -1776.270274 -1786.345558 -1642.514220 34816 gdb_34817 C#CC1C2NC1C21NC1 5.00916 1.090190 1.006060 2.0902 80.83 -0.2412 0.0436 0.2848 1185.6571 0.136296 -380.721414 -380.713766 -380.712821 -380.753327 30.358 -1646.648877 -1656.959477 -1666.441766 -1530.430445 34817 gdb_34818 C#CC1C2NC1C21CO1 5.31450 1.076040 1.003330 2.0471 76.59 -0.2447 0.0424 0.2871 1168.7344 0.123602 -400.603867 -400.596326 -400.595382 -400.635714 29.606 -1585.158015 -1594.647206 -1603.537126 -1475.635732 34818 gdb_34819 C#CC1C2OC1C21CC1 5.08418 1.082940 1.000890 2.0708 80.61 -0.2406 0.0393 0.2798 1198.7336 0.134125 -384.555206 -384.547380 -384.546436 -384.587298 30.961 -1703.226971 -1713.426502 -1722.909418 -1587.481053 34819 gdb_34820 C#CC1C2OC1C21NC1 5.15320 1.092730 1.009540 1.7047 76.82 -0.2499 0.0360 0.2858 1169.6806 0.122963 -400.596768 -400.589116 -400.588172 -400.628744 30.014 -1580.703329 -1590.122866 -1599.012786 -1471.261994 34820 gdb_34821 C#CC1C2OC1C21OC1 5.21073 1.099030 1.015140 0.6628 72.83 -0.2572 0.0335 0.2906 1147.4921 0.110287 -420.480058 -420.472515 -420.471570 -420.511993 29.231 -1519.737692 -1528.337075 -1536.633372 -1417.008193 34821 gdb_34822 N#CC1C2CC1C21CC1 4.80615 1.090360 1.006270 4.2893 82.13 -0.2873 0.0266 0.3140 1195.0614 0.148723 -364.756519 -364.749004 -364.748060 -364.788361 29.853 -1817.281752 -1828.564991 -1838.640903 -1694.641393 34822 gdb_34823 N#CC1C2CC1C21CN1 4.97595 1.090030 1.010730 3.8201 78.26 -0.2580 0.0243 0.2823 1168.5386 0.137591 -380.798132 -380.790795 -380.789851 -380.829837 28.911 -1694.790112 -1705.295868 -1714.778784 -1578.441159 34823 gdb_34824 N#CC1C2CC1C21CO1 5.13505 1.087210 1.012670 3.2627 74.24 -0.2770 0.0215 0.2984 1148.5430 0.124941 -400.681307 -400.674088 -400.673144 -400.712942 28.132 -1633.752312 -1643.443561 -1652.333481 -1524.096997 34824 gdb_34825 N#CC1C2CN1C21CC1 4.96111 1.124660 1.040430 4.5409 78.81 -0.2569 0.0052 0.2621 1152.0246 0.136730 -380.779622 -380.772213 -380.771269 -380.811327 29.216 -1683.174921 -1693.635496 -1703.118412 -1566.825967 34825 gdb_34826 N#CC1C2NC1C21CC1 4.97390 1.084950 1.002790 5.7502 78.81 -0.2510 0.0263 0.2774 1183.7593 0.137226 -380.787670 -380.780209 -380.779265 -380.819528 29.201 -1688.225113 -1698.653058 -1708.135974 -1571.972168 34826 gdb_34827 N#CC1C2NC1C21NC1 5.04615 1.094910 1.011830 5.4629 75.14 -0.2599 0.0228 0.2828 1154.6681 0.126055 -396.829465 -396.822183 -396.821239 -396.861195 28.257 -1565.847681 -1575.498769 -1584.388689 -1455.891789 34827 gdb_34828 N#CC1C2NC1C21CO1 5.35609 1.080710 1.009160 4.8941 71.09 -0.2637 0.0216 0.2853 1137.7471 0.113376 -416.711396 -416.704226 -416.703282 -416.743054 27.494 -1504.029259 -1512.862076 -1521.159000 -1400.765750 34828 gdb_34829 N#CC1C2OC1C21CC1 5.11453 1.088110 1.006740 5.2721 74.96 -0.2606 0.0177 0.2783 1167.7113 0.123881 -400.662592 -400.655132 -400.654188 -400.694498 28.860 -1622.008481 -1631.548500 -1640.438420 -1512.523221 34829 gdb_34830 N#CC1C2OC1C21NC1 5.18381 1.097950 1.015420 4.8133 71.25 -0.2709 0.0141 0.2851 1138.9259 0.112689 -416.703653 -416.696368 -416.695424 -416.735441 27.921 -1499.170457 -1507.931110 -1516.228034 -1395.988524 34830 gdb_34831 N#CC1C2OC1C21OC1 5.24213 1.104810 1.021500 4.3234 67.32 -0.2793 0.0112 0.2905 1116.4968 0.100018 -436.586458 -436.579282 -436.578338 -436.618204 27.133 -1437.900478 -1445.840977 -1453.544905 -1341.429754 34831 gdb_34832 C#CC1C2CC1C2C#C 3.50439 1.163290 0.972860 0.5505 86.60 -0.2566 0.0341 0.2907 1212.6400 0.134814 -347.433106 -347.425082 -347.424138 -347.465452 31.811 -1763.283975 -1773.359887 -1782.842803 -1647.953468 34832 gdb_34833 C#CC1C2CC1C2C#N 3.53656 1.168790 0.979440 3.9252 80.77 -0.2710 0.0155 0.2865 1182.3257 0.124624 -363.540378 -363.532725 -363.531780 -363.572553 29.663 -1681.993949 -1691.413486 -1700.302779 -1572.933512 34833 gdb_34834 C#CC1C2CN1C2C#C 3.60511 1.190040 0.997110 1.7175 83.71 -0.2375 0.0101 0.2477 1176.4264 0.122948 -363.454110 -363.446197 -363.445253 -363.486355 31.070 -1627.860002 -1637.116388 -1646.006308 -1518.843491 34834 gdb_34835 C#CC1C2CN1C2C#N 3.63564 1.195960 1.003790 4.2636 77.87 -0.2582 -0.0095 0.2487 1146.8514 0.112648 -379.559082 -379.551523 -379.550579 -379.591161 28.998 -1545.126706 -1553.716049 -1562.012973 -1442.383402 34835 gdb_34836 C#CC1C2NC1C2C#N 3.56672 1.166780 0.974680 2.8260 77.58 -0.2651 0.0070 0.2721 1170.5401 0.112871 -379.569750 -379.562136 -379.561192 -379.601971 29.087 -1551.820972 -1560.375802 -1568.672726 -1449.166775 34836 gdb_34837 C#CC1C2OC1C2C#C 3.67058 1.154320 0.969170 1.5804 78.85 -0.2505 0.0227 0.2732 1185.2811 0.109969 -383.341654 -383.333711 -383.332767 -383.374062 30.751 -1569.563789 -1577.912796 -1586.209720 -1467.387126 34837 gdb_34838 C#CC1C2OC1C2C#N 3.70775 1.158670 0.975060 2.0470 73.32 -0.2719 0.0017 0.2736 1155.6596 0.099632 -399.446914 -399.439318 -399.438373 -399.479165 28.697 -1487.011215 -1494.688787 -1502.392088 -1391.113407 34838 gdb_34839 N#CC1C2CC1C2C#N 3.56801 1.175040 0.986470 3.8973 75.02 -0.3245 -0.0023 0.3223 1151.4457 0.114330 -379.646367 -379.639062 -379.638118 -379.678383 27.598 -1599.898829 -1608.647559 -1616.944483 -1497.115992 34839 gdb_34840 N#CC1C2CN1C2C#N 3.67166 1.201540 1.010540 4.1734 72.05 -0.2819 -0.0298 0.2522 1117.1247 0.102261 -395.662448 -395.655228 -395.654284 -395.694364 26.992 -1461.385630 -1469.298518 -1477.002446 -1364.917416 34840 gdb_34841 N#CC1C2NC1C2C#N 3.61677 1.170860 0.981490 4.2403 71.89 -0.2858 -0.0095 0.2762 1139.9233 0.102567 -395.675591 -395.668328 -395.667384 -395.707638 27.033 -1469.632981 -1477.518886 -1485.222814 -1373.246971 34841 gdb_34842 N#CC1C2OC1C2C#N 3.74855 1.164260 0.982080 2.7230 67.71 -0.2951 -0.0159 0.2791 1125.0901 0.089279 -415.551442 -415.544195 -415.543251 -415.583516 26.662 -1403.999304 -1411.006697 -1418.117629 -1314.367801 34842 gdb_34843 C#CC1C2CC1C=CC2 3.70563 1.278180 1.186610 0.7569 86.57 -0.2328 0.0119 0.2447 1105.7058 0.160889 -348.718293 -348.710784 -348.709840 -348.749846 30.935 -1941.898764 -1954.074949 -1964.743857 -1812.699681 34843 gdb_34844 C#CC1C2CC1N=CO2 4.03437 1.325000 1.239790 1.5355 74.51 -0.2434 0.0042 0.2476 1019.2020 0.125846 -400.704820 -400.697778 -400.696834 -400.736082 28.188 -1648.506931 -1658.309249 -1667.199169 -1538.617555 34844 gdb_34845 C#CC1C2CC=CC1O2 2.68514 1.636400 1.498020 1.2873 77.08 -0.2381 0.0013 0.2394 961.2349 0.136676 -384.637876 -384.630582 -384.629638 -384.669338 29.474 -1755.103140 -1765.636506 -1775.119422 -1638.961892 34845 gdb_34846 N#CC1C2CC1C=CC2 3.70150 1.287070 1.194390 4.2601 80.80 -0.2525 -0.0037 0.2488 1076.7568 0.150728 -364.827079 -364.819944 -364.819000 -364.858460 28.777 -1861.558787 -1873.080480 -1883.156392 -1738.629146 34846 gdb_34847 N#CC1C2CC1N=CO2 4.02967 1.334530 1.248380 2.9398 69.10 -0.2706 -0.0134 0.2572 990.9448 0.115566 -416.811253 -416.804575 -416.803630 -416.842342 26.081 -1566.690425 -1575.831976 -1584.128273 -1463.069864 34847 gdb_34848 N#CC1C2CC=CC1N2 2.64786 1.647990 1.507560 3.1597 76.06 -0.2464 -0.0030 0.2434 952.8092 0.139254 -380.860889 -380.853866 -380.852921 -380.892214 28.099 -1734.170695 -1744.873488 -1754.355777 -1617.583288 34848 gdb_34849 N#CC1C2CC=CC1O2 2.68820 1.659430 1.519140 2.2260 71.97 -0.2561 -0.0146 0.2415 932.7052 0.126407 -400.745198 -400.738259 -400.737315 -400.776496 27.397 -1673.844489 -1683.711441 -1692.601361 -1563.977704 34849 gdb_34850 N#CC1C2CN1CC=C2 3.81246 1.324220 1.224840 4.7767 77.20 -0.2366 -0.0105 0.2261 1041.5312 0.138733 -380.849276 -380.842271 -380.841327 -380.880536 28.072 -1726.883433 -1737.597521 -1747.080437 -1610.255237 34850 gdb_34851 C#CC1C2CC1CCC2 3.54010 1.223770 1.125120 0.9600 88.04 -0.2473 0.0541 0.3014 1176.2096 0.184962 -349.925222 -349.917319 -349.916375 -349.957237 32.364 -2071.405954 -2085.112006 -2096.966906 -1929.125818 34851 gdb_34852 C#CC1C2CC1COC2 3.80744 1.225480 1.139570 0.6028 81.19 -0.2534 0.0498 0.3032 1124.6204 0.160685 -385.842767 -385.835068 -385.834124 -385.874715 30.787 -1883.331467 -1895.387797 -1906.056705 -1754.124226 34852 gdb_34853 C#CC1C2CC1OCC2 3.72083 1.249050 1.152740 1.5077 81.32 -0.2346 0.0500 0.2846 1121.5405 0.160832 -385.842177 -385.834531 -385.833587 -385.873987 30.931 -1882.961236 -1895.050825 -1905.719733 -1753.667399 34853 gdb_34854 C#CC1C2CC1OCO2 3.95083 1.271860 1.181770 1.3207 74.10 -0.2450 0.0437 0.2887 1067.3472 0.136815 -421.763235 -421.755890 -421.754946 -421.794796 29.404 -1697.091188 -1707.591924 -1717.074840 -1580.756039 34854 gdb_34855 C#CC1C2CCCC1O2 2.56761 1.555040 1.446290 1.2316 79.21 -0.2418 0.0370 0.2788 1017.1036 0.160893 -385.850182 -385.842481 -385.841536 -385.882184 30.862 -1887.984446 -1900.039521 -1910.707802 -1758.811091 34855 gdb_34856 C#CC1C2CN1CCO2 3.81183 1.282260 1.178580 0.7982 77.98 -0.2177 0.0342 0.2519 1087.7805 0.148848 -401.865571 -401.858020 -401.857076 -401.897351 30.184 -1749.037010 -1760.297032 -1770.372944 -1626.101722 34856 gdb_34857 C#CC1C2COCC1O2 2.67226 1.631790 1.484290 0.9285 73.03 -0.2379 0.0350 0.2729 960.9982 0.136582 -421.764817 -421.757348 -421.756404 -421.796596 29.300 -1698.083907 -1708.506832 -1717.989748 -1581.885556 34857 gdb_34858 N#CC1C2CC1CCC2 3.53433 1.231210 1.131420 4.4616 82.42 -0.2901 0.0357 0.3258 1147.0866 0.174814 -366.034359 -366.026825 -366.025881 -366.066210 30.214 -1991.286232 -2004.334655 -2015.596559 -1855.280559 34858 gdb_34859 N#CC1C2CC1COC2 3.80697 1.232850 1.145900 2.9224 75.72 -0.2681 0.0297 0.2978 1095.4500 0.150509 -401.950978 -401.943656 -401.942711 -401.982743 28.646 -1802.630672 -1814.034393 -1824.109677 -1679.685971 34859 gdb_34860 N#CC1C2CC1OCC2 3.71530 1.256950 1.159540 4.2799 75.80 -0.2587 0.0309 0.2896 1092.5823 0.150618 -401.950397 -401.943114 -401.942170 -401.982040 28.817 -1802.266089 -1813.694283 -1823.770195 -1679.244832 34860 gdb_34861 N#CC1C2CC1OCO2 3.94352 1.280290 1.189220 3.4182 68.73 -0.2708 0.0227 0.2935 1038.5879 0.126533 -437.870331 -437.863345 -437.862401 -437.901726 27.323 -1615.690720 -1625.527552 -1634.417472 -1505.628779 34861 gdb_34862 N#CC1C2CCCC1O2 2.56693 1.576770 1.466500 2.2102 73.94 -0.2611 0.0156 0.2768 988.2445 0.150610 -401.957283 -401.949917 -401.948973 -401.989160 28.813 -1806.587116 -1817.963226 -1828.039139 -1683.712696 34862 gdb_34863 N#CC1C2CN1CCC2 3.60509 1.266330 1.159570 5.0270 78.90 -0.2307 0.0210 0.2516 1112.3887 0.162850 -382.057581 -382.050115 -382.049171 -382.089461 29.517 -1857.254075 -1869.455988 -1880.124896 -1727.643974 34863 gdb_34864 N#CC1C2CN1CCN2 3.73720 1.277380 1.170500 4.6504 76.21 -0.2196 0.0186 0.2382 1083.7445 0.151385 -398.094212 -398.086857 -398.085913 -398.125939 29.065 -1731.636186 -1743.018572 -1753.094484 -1608.307450 34864 gdb_34865 N#CC1C2CN1CCO2 3.80824 1.290180 1.185450 4.3570 72.44 -0.2379 0.0133 0.2513 1059.4467 0.138543 -417.971955 -417.964753 -417.963809 -418.003571 28.144 -1667.189757 -1677.779598 -1687.262514 -1550.528931 34865 gdb_34866 N#CC1C2CNCC1O2 2.68151 1.573990 1.453060 3.1157 70.57 -0.2322 0.0126 0.2448 967.5553 0.139549 -417.991389 -417.984217 -417.983273 -418.023023 28.036 -1679.384766 -1689.993434 -1699.476350 -1562.735236 34866 gdb_34867 N#CC1C2COCC1N2 2.64355 1.641350 1.491860 4.3705 71.83 -0.2493 0.0188 0.2681 953.1086 0.139268 -417.987261 -417.980092 -417.979148 -418.018853 27.911 -1676.794409 -1687.404959 -1696.887875 -1560.118523 34867 gdb_34868 N#CC1C2COCC1O2 2.68640 1.652240 1.504260 3.1352 67.93 -0.2571 0.0130 0.2701 932.5019 0.126314 -437.871453 -437.864369 -437.863425 -437.903002 27.235 -1616.394786 -1626.170121 -1635.060041 -1506.429481 34868 gdb_34869 C#CC1C2CC2C11CC1 2.20707 1.747020 1.206560 0.7890 85.33 -0.2471 0.0464 0.2935 1091.4692 0.158539 -348.674125 -348.665938 -348.664994 -348.706633 32.670 -1914.182947 -1925.933680 -1936.602588 -1785.583135 34869 gdb_34870 C#CC1C2CC2C11CN1 2.22623 1.752510 1.204530 0.9174 81.70 -0.2405 0.0390 0.2795 1071.2866 0.147444 -364.715758 -364.707760 -364.706815 -364.748127 31.684 -1791.703857 -1802.684010 -1812.759294 -1669.394196 34870 gdb_34871 C#CC1C2CC2C11CO1 2.26849 1.733230 1.197510 1.6020 77.90 -0.2491 0.0408 0.2898 1059.2192 0.134586 -384.598740 -384.590818 -384.589874 -384.631116 31.002 -1730.544948 -1740.684238 -1750.167154 -1614.977243 34871 gdb_34872 C#CC1C2NC2C11CC1 2.23805 1.745330 1.204340 2.0581 82.33 -0.2291 0.0473 0.2763 1076.0330 0.146982 -364.709120 -364.701045 -364.700101 -364.741571 31.935 -1787.538453 -1798.470287 -1808.546199 -1665.280247 34872 gdb_34873 C#CC1C2NC2C11CN1 2.25831 1.751250 1.203280 1.3357 78.59 -0.2302 0.0399 0.2701 1055.3098 0.135864 -380.750502 -380.742607 -380.741663 -380.782829 30.969 -1664.901859 -1675.057464 -1684.540380 -1548.943216 34873 gdb_34874 C#CC1C2NC2C11CO1 2.29849 1.733220 1.196840 1.7889 74.77 -0.2389 0.0419 0.2808 1043.1409 0.123006 -400.632906 -400.625095 -400.624150 -400.665220 30.288 -1603.380249 -1612.700013 -1621.589305 -1494.151012 34874 gdb_34875 C#CC1C2OC2C11CC1 2.27010 1.750180 1.211220 2.0017 78.33 -0.2484 0.0403 0.2886 1055.8280 0.134200 -384.593121 -384.585126 -384.584182 -384.625585 31.180 -1727.018975 -1737.112457 -1746.595373 -1611.506490 34875 gdb_34876 C#CC1C2OC2C11CN1 2.28928 1.756180 1.209860 1.6094 74.62 -0.2435 0.0329 0.2764 1035.3808 0.123042 -400.633612 -400.625795 -400.624850 -400.665956 30.221 -1603.823270 -1613.139269 -1622.028561 -1494.612859 34876 gdb_34877 C#CC1C2OC2C11CO1 2.33408 1.736130 1.203900 0.3758 70.87 -0.2497 0.0341 0.2839 1023.0947 0.110221 -420.515424 -420.507700 -420.506756 -420.547740 29.511 -1541.930175 -1550.415979 -1558.712903 -1439.439758 34877 gdb_34878 C#CC1N2CC2C11CC1 2.29874 1.750340 1.222570 1.7038 81.89 -0.2307 0.0264 0.2571 1063.3662 0.146877 -364.710258 -364.702215 -364.701271 -364.742617 31.773 -1788.252558 -1799.204472 -1809.280384 -1665.936621 34878 gdb_34879 C#CC1N2CC2C11CN1 2.32335 1.754420 1.220870 1.8759 78.32 -0.2381 0.0193 0.2574 1042.9059 0.135642 -380.751317 -380.743435 -380.742491 -380.783586 30.842 -1665.413279 -1675.577042 -1685.059958 -1549.418240 34879 gdb_34880 C#CC1N2CC2C11CO1 2.37775 1.729140 1.212780 2.4029 74.60 -0.2400 0.0190 0.2590 1031.3434 0.122834 -400.633566 -400.625784 -400.624840 -400.665796 30.121 -1603.794405 -1613.132366 -1622.022286 -1494.512457 34880 gdb_34881 N#CC1C2CC2C11CC1 2.21649 1.765330 1.216780 4.2057 79.92 -0.2657 0.0263 0.2920 1063.9709 0.148384 -364.782752 -364.774938 -364.773993 -364.815097 30.521 -1833.743195 -1844.838809 -1854.914094 -1711.418473 34881 gdb_34882 N#CC1C2CC2C11CN1 2.23563 1.769870 1.214400 2.8290 76.44 -0.2583 0.0184 0.2767 1044.0934 0.137143 -380.823695 -380.816045 -380.815100 -380.855935 29.605 -1710.831125 -1721.140470 -1730.622759 -1594.817889 34882 gdb_34883 N#CC1C2CC2C11CO1 2.28012 1.749910 1.207770 3.4853 72.69 -0.2744 0.0198 0.2942 1031.6365 0.124347 -400.706414 -400.698861 -400.697917 -400.738620 28.885 -1649.507180 -1658.988841 -1667.878761 -1540.210173 34883 gdb_34884 N#CC1C2CN2C11CC1 2.34694 1.733090 1.239960 2.5109 76.27 -0.2560 0.0163 0.2724 1034.6018 0.136625 -380.820295 -380.812634 -380.811690 -380.852479 29.665 -1708.697594 -1719.000037 -1728.482953 -1592.649217 34884 gdb_34885 N#CC1C2NC2C11CC1 2.25533 1.761230 1.215590 5.4192 76.91 -0.2466 0.0269 0.2735 1047.8679 0.136814 -380.817672 -380.809972 -380.809028 -380.849944 29.793 -1707.051638 -1717.329608 -1726.812524 -1591.058482 34885 gdb_34886 N#CC1C2NC2C11CN1 2.27587 1.766400 1.214330 4.0989 73.33 -0.2484 0.0192 0.2675 1027.3633 0.125570 -396.858351 -396.850814 -396.849870 -396.890519 28.888 -1583.973906 -1593.464979 -1602.354899 -1474.292862 34886 gdb_34887 N#CC1C2NC2C11CO1 2.31807 1.747760 1.208090 4.5770 69.56 -0.2588 0.0206 0.2793 1014.8650 0.112767 -416.740508 -416.733070 -416.732126 -416.772634 28.171 -1522.297301 -1530.961945 -1539.258869 -1419.327467 34887 gdb_34888 N#CC1C2OC2C11CC1 2.28340 1.768140 1.221840 5.0675 72.98 -0.2735 0.0191 0.2926 1028.2912 0.124033 -400.700624 -400.693013 -400.692068 -400.732896 29.028 -1645.873903 -1655.319169 -1664.208461 -1536.618311 34888 gdb_34889 N#CC1C2OC2C11CN1 2.30510 1.772680 1.220580 3.7448 69.44 -0.2649 0.0114 0.2763 1007.9134 0.112761 -416.740395 -416.732942 -416.731998 -416.772568 28.125 -1522.226392 -1530.881624 -1539.178548 -1419.286051 34889 gdb_34890 N#CC1C2OC2C11CO1 2.35022 1.753010 1.215030 3.7249 65.74 -0.2777 0.0120 0.2897 995.2192 0.099986 -436.621911 -436.614566 -436.613622 -436.654029 27.384 -1460.147555 -1467.982004 -1475.685932 -1363.910264 34890 gdb_34891 N#CC1N2CC2C11CC1 2.31446 1.764870 1.232960 3.9741 76.47 -0.2509 0.0051 0.2559 1036.5779 0.136567 -380.816697 -380.808996 -380.808052 -380.848927 29.713 -1706.439817 -1716.717159 -1726.200075 -1590.420305 34891 gdb_34892 N#CC1N2CC2C11CN1 2.33694 1.769820 1.231180 2.4802 73.05 -0.2576 -0.0024 0.2553 1016.2462 0.125317 -396.856952 -396.849422 -396.848478 -396.889064 28.791 -1583.096020 -1592.591487 -1601.481407 -1473.379837 34892 gdb_34893 N#CC1N2CC2C11CO1 2.39114 1.745310 1.223730 3.2160 69.37 -0.2620 -0.0032 0.2589 1004.1851 0.112500 -416.738827 -416.731395 -416.730451 -416.770898 28.071 -1521.242458 -1529.910868 -1538.207792 -1418.238111 34893 gdb_34894 C#CC1C(C#N)C2CN12 2.02842 1.924930 1.227240 2.2832 74.33 -0.2604 0.0017 0.2621 1016.2398 0.112374 -379.594690 -379.586797 -379.585853 -379.627294 29.565 -1567.471046 -1575.850802 -1584.147726 -1465.057185 34894 gdb_34895 C#CC1C2CC2C1C#C 1.93085 1.912610 1.197000 0.9854 82.96 -0.2529 0.0330 0.2860 1073.6564 0.134193 -347.452253 -347.443817 -347.442873 -347.485195 32.689 -1775.298890 -1785.116268 -1794.599184 -1660.342378 34895 gdb_34896 C#CC1C2CC2C1C#N 1.95840 1.923990 1.210600 4.1892 77.75 -0.2717 0.0147 0.2865 1045.1338 0.124041 -363.559927 -363.551878 -363.550934 -363.592691 30.486 -1694.261122 -1703.432166 -1712.322086 -1585.570288 34896 gdb_34897 C#CC1C2CN2C1C#C 2.02062 1.894720 1.213370 1.1926 79.35 -0.2408 0.0193 0.2602 1044.7668 0.122543 -363.488187 -363.479903 -363.478959 -363.520988 31.752 -1649.243627 -1658.267206 -1667.157126 -1540.576011 34897 gdb_34898 C#CC1C2CN2C1C#N 2.05365 1.906190 1.228990 3.7134 74.13 -0.2615 -0.0012 0.2603 1016.0172 0.112252 -379.593491 -379.585565 -379.584621 -379.626140 29.646 -1566.718663 -1575.077710 -1583.374634 -1464.333040 34898 gdb_34899 C#CC1C2NC2C1C#C 1.94601 1.914270 1.188540 2.3469 80.24 -0.2354 0.0331 0.2685 1062.4017 0.122562 -363.487165 -363.478834 -363.477890 -363.520053 31.986 -1648.602312 -1657.596399 -1666.486319 -1539.989290 34899 gdb_34900 C#CC1C2NC2C1C#N 1.97474 1.928500 1.203420 5.4537 75.02 -0.2532 0.0148 0.2680 1032.8471 0.112388 -379.594771 -379.586827 -379.585883 -379.627480 29.794 -1567.521875 -1575.869627 -1584.166551 -1465.173902 34900 gdb_34901 C#CC1C2OC2C1C#C 1.97170 1.936300 1.201240 2.0228 76.35 -0.2498 0.0255 0.2753 1038.6221 0.109742 -383.371088 -383.362845 -383.361901 -383.403991 31.193 -1588.033889 -1596.194643 -1604.491567 -1486.167843 34901 gdb_34902 C#CC1C2OC2C1C#N 1.99385 1.956580 1.215320 4.9588 71.20 -0.2702 0.0064 0.2766 1009.9032 0.099565 -399.477508 -399.469658 -399.468714 -399.510209 29.000 -1506.209225 -1513.727411 -1521.431339 -1410.593796 34902 gdb_34903 N#CC1C2CC2C1C#N 1.96033 1.936880 1.213490 6.5339 72.65 -0.3096 -0.0044 0.3051 1023.5208 0.113710 -379.664612 -379.656903 -379.655959 -379.697242 28.449 -1611.347731 -1619.842947 -1628.139871 -1508.950185 34903 gdb_34904 N#CC1C2CN2C1C#N 2.06102 1.911370 1.230900 5.0377 69.22 -0.2838 -0.0197 0.2640 995.0284 0.101907 -395.696876 -395.689300 -395.688356 -395.729359 27.617 -1482.989510 -1490.679005 -1498.382933 -1386.877094 34904 gdb_34905 N#CC1C2NC2C1C#N 2.00606 1.916260 1.206960 7.8832 69.91 -0.2727 -0.0046 0.2681 1010.5413 0.102093 -395.699399 -395.691813 -395.690869 -395.731926 27.742 -1484.572715 -1492.255935 -1499.959863 -1388.487909 34905 gdb_34906 N#CC1C2OC2C1C#N 2.02276 1.945010 1.217580 7.3182 66.17 -0.3011 -0.0136 0.2874 988.6357 0.089264 -415.580768 -415.573271 -415.572327 -415.613310 26.950 -1422.401633 -1429.252149 -1436.363081 -1333.063804 34906 gdb_34907 C#CC1C2CC2C2CC12 2.73447 1.616070 1.285900 0.9295 82.88 -0.2423 0.0589 0.3012 1040.3870 0.160379 -348.696966 -348.689361 -348.688417 -348.728806 31.244 -1928.515880 -1940.631823 -1951.300731 -1799.496892 34907 gdb_34908 C#CC1C2CC2C2CN12 2.78190 1.691220 1.335890 1.6641 79.49 -0.2259 0.0438 0.2697 997.4236 0.148558 -364.733064 -364.725612 -364.724668 -364.764723 30.340 -1802.563528 -1813.886301 -1823.962213 -1679.808335 34908 gdb_34909 C#CC1C2CC2C2NC12 2.87948 1.596990 1.288410 2.0267 80.04 -0.2326 0.0616 0.2942 1021.6059 0.149111 -364.740871 -364.733462 -364.732518 -364.772546 30.281 -1807.462491 -1818.812246 -1828.888158 -1684.717338 34909 gdb_34910 C#CC1C2CC2C2OC12 2.95135 1.605600 1.303140 2.0832 76.13 -0.2518 0.0544 0.3062 998.9177 0.136375 -384.625864 -384.618550 -384.617606 -384.657517 29.463 -1747.565502 -1758.086318 -1767.569234 -1631.544108 34910 gdb_34911 C#CC1C2NC2C2CN12 2.92108 1.674380 1.341260 2.5665 76.70 -0.2271 0.0466 0.2737 977.9760 0.137204 -380.776148 -380.768877 -380.767933 -380.807676 29.396 -1680.994955 -1691.542126 -1701.025042 -1564.534932 34911 gdb_34912 C#CC1C2NC2C2NC12 2.91895 1.612680 1.291010 2.9602 77.15 -0.2226 0.0600 0.2826 1003.7392 0.137410 -380.775021 -380.767705 -380.766761 -380.806664 29.546 -1680.287752 -1690.806685 -1700.289601 -1563.899893 34912 gdb_34913 C#CC1C2NC2C2OC12 2.99307 1.620970 1.305370 3.4184 73.18 -0.2389 0.0558 0.2947 981.2726 0.124686 -400.659727 -400.652511 -400.651567 -400.691347 28.708 -1620.210668 -1629.903799 -1638.793719 -1510.545940 34913 gdb_34914 C#CC1C2OC2C2CN12 2.99320 1.683880 1.357140 1.3274 72.87 -0.2321 0.0393 0.2714 955.4904 0.124452 -400.660248 -400.653079 -400.652135 -400.691748 28.560 -1620.537600 -1630.260224 -1639.150144 -1510.797571 34914 gdb_34915 C#CC1C2OC2C2OC12 3.06198 1.631860 1.320240 3.3383 69.23 -0.2551 0.0488 0.3039 958.9768 0.111931 -420.542930 -420.535810 -420.534866 -420.574530 27.887 -1559.190438 -1568.055257 -1576.352181 -1456.250724 34915 gdb_34916 N#CC1C2CC2C2CC12 2.73637 1.639360 1.299020 4.3177 77.65 -0.2640 0.0405 0.3045 1011.3418 0.150266 -364.806509 -364.799296 -364.798352 -364.838155 29.053 -1848.650927 -1860.123674 -1870.199586 -1725.887576 34916 gdb_34917 N#CC1C2CC2C2CN12 2.78439 1.716860 1.350900 4.2445 74.28 -0.2446 0.0240 0.2686 968.9063 0.138335 -380.840789 -380.833704 -380.832760 -380.872278 28.228 -1721.557764 -1732.221652 -1741.704568 -1605.073268 34917 gdb_34918 N#CC1C2CC2C2NC12 2.88202 1.620480 1.302030 5.2428 74.79 -0.2536 0.0434 0.2970 992.0833 0.138928 -380.850296 -380.843271 -380.842327 -380.881777 28.125 -1727.523492 -1738.225030 -1747.707946 -1611.033976 34918 gdb_34919 N#CC1C2CC2C2OC12 2.95545 1.626070 1.314110 5.1665 70.96 -0.2794 0.0344 0.3138 970.9615 0.126154 -400.733926 -400.726989 -400.726045 -400.765387 27.335 -1666.771208 -1676.639415 -1685.529335 -1557.006706 34919 gdb_34920 N#CC1C2CC2N2CC12 2.82384 1.657970 1.331340 2.8993 74.33 -0.2483 0.0314 0.2798 979.1010 0.138410 -380.840189 -380.833112 -380.832168 -380.871721 28.164 -1721.181258 -1731.850166 -1741.333082 -1604.723746 34920 gdb_34921 N#CC1C2NC2C2CN12 2.92520 1.699600 1.356020 5.3354 71.50 -0.2467 0.0263 0.2730 949.3030 0.126951 -396.883755 -396.876853 -396.875909 -396.915100 27.297 -1599.915144 -1609.804686 -1618.694606 -1489.717661 34921 gdb_34922 N#CC1C2NC2C2NC12 2.92018 1.640670 1.307680 6.1992 71.89 -0.2429 0.0436 0.2865 972.8652 0.127209 -396.884260 -396.877330 -396.876386 -396.915700 27.399 -1600.232036 -1610.104008 -1618.993928 -1490.094167 34922 gdb_34923 N#CC1C2NC2C2OC12 2.99658 1.645680 1.319290 6.3356 68.00 -0.2611 0.0356 0.2967 951.9762 0.114464 -416.767633 -416.760800 -416.759855 -416.799049 26.579 -1539.318483 -1548.362770 -1556.659066 -1435.903117 34923 gdb_34924 N#CC1C2OC2C2CN12 2.99949 1.705970 1.369390 4.7027 67.73 -0.2522 0.0179 0.2701 928.2492 0.114168 -416.766402 -416.759599 -416.758654 -416.797719 26.485 -1538.546019 -1547.609131 -1555.905428 -1435.068530 34924 gdb_34925 N#CC1C2OC2C2OC12 3.06790 1.653780 1.331800 6.2039 64.12 -0.2856 0.0272 0.3128 931.1065 0.101686 -436.649457 -436.642717 -436.641772 -436.680850 25.775 -1477.432917 -1485.647010 -1493.350311 -1380.740683 34925 gdb_34926 C#CC1C2CC3(CC3)C12 2.73382 1.492350 1.202510 0.8649 85.32 -0.2373 0.0525 0.2897 1096.3126 0.158652 -348.674177 -348.666056 -348.665112 -348.706562 32.575 -1914.215577 -1926.007726 -1936.676634 -1785.538581 34926 gdb_34927 C#CC1C2CC3(CC3)N12 2.74094 1.590890 1.264770 1.4176 81.88 -0.2283 0.0326 0.2609 1043.7836 0.146742 -364.712571 -364.704581 -364.703637 -364.744780 31.801 -1789.703986 -1800.689159 -1810.765071 -1667.293923 34927 gdb_34928 C#CC1C2CC3(CO3)C12 2.81211 1.508850 1.221650 2.3722 78.41 -0.2447 0.0471 0.2918 1054.0846 0.134714 -384.599431 -384.591582 -384.590638 -384.631738 30.830 -1730.978556 -1741.163655 -1750.646571 -1615.367553 34928 gdb_34929 C#CC1C2N1CC21CC1 4.70570 0.991590 0.916950 1.9948 84.94 -0.2305 0.0359 0.2664 1302.0002 0.146692 -364.709689 -364.701590 -364.700646 -364.742171 31.875 -1787.895505 -1798.812279 -1808.888191 -1665.656752 34929 gdb_34930 C#CC1C2N1CC21CN1 4.82157 0.991750 0.916000 2.1174 81.25 -0.2298 0.0300 0.2598 1277.7528 0.135480 -380.750379 -380.742461 -380.741517 -380.782723 30.932 -1664.824675 -1674.965848 -1684.448764 -1548.876700 34930 gdb_34931 C#CC1C2N1CC21CO1 4.97815 0.987550 0.913220 2.2937 77.25 -0.2414 0.0265 0.2678 1261.2425 0.122660 -400.632682 -400.624863 -400.623918 -400.664984 30.203 -1603.239687 -1612.554430 -1621.443723 -1494.002920 34931 gdb_34932 C#CC1C2OC3(CC3)C12 2.92307 1.501270 1.212800 1.7181 78.54 -0.2253 0.0473 0.2726 1056.9319 0.134110 -384.588608 -384.580689 -384.579745 -384.620900 31.270 -1724.187027 -1734.328199 -1743.811115 -1608.566611 34932 gdb_34933 N#CC1C2CC3(CC3)C12 2.74382 1.523150 1.223710 4.1660 79.98 -0.2664 0.0333 0.2998 1062.2593 0.148476 -364.783071 -364.775315 -364.774371 -364.815319 30.408 -1833.943371 -1845.075380 -1855.151292 -1711.557780 34933 gdb_34934 N#CC1C2CC3(CC3)N12 2.74629 1.627660 1.289040 3.1454 76.55 -0.2532 0.0117 0.2650 1010.1729 0.136488 -380.819257 -380.811628 -380.810684 -380.851301 29.689 -1708.046240 -1718.368763 -1727.851679 -1591.910012 34934 gdb_34935 N#CC1C2CC3(CN3)C12 2.79058 1.539810 1.240840 4.7616 76.47 -0.2488 0.0311 0.2799 1035.9762 0.137242 -380.824227 -380.816645 -380.815701 -380.856376 29.453 -1711.164960 -1721.516976 -1730.999892 -1595.094620 34935 gdb_34936 N#CC1C2CC3(CO3)C12 2.85114 1.515520 1.233280 5.6695 73.15 -0.2745 0.0268 0.3013 1027.0527 0.124475 -400.706511 -400.699024 -400.698080 -400.738661 28.706 -1649.568049 -1659.091125 -1667.981045 -1540.235901 34936 gdb_34937 N#CC1C2N1CC21CC1 4.71499 0.993850 0.919240 5.3477 79.07 -0.2546 0.0142 0.2688 1271.6296 0.136467 -380.815852 -380.808129 -380.807185 -380.848146 29.746 -1705.909572 -1716.173109 -1725.656025 -1589.930221 34937 gdb_34938 N#CC1C2N1CC21CN1 4.83137 0.993890 0.918120 4.2875 75.49 -0.2509 0.0079 0.2588 1247.6197 0.125208 -396.855890 -396.848342 -396.847398 -396.888048 28.827 -1582.429606 -1591.913777 -1600.803697 -1472.742288 34938 gdb_34939 N#CC1C2N1CC21CO1 4.98726 0.989530 0.915240 4.5781 71.52 -0.2668 0.0038 0.2706 1231.2682 0.112376 -416.737640 -416.730189 -416.729245 -416.769755 28.107 -1520.497605 -1529.154092 -1537.451016 -1417.520868 34939 gdb_34940 N#CC1C2NC3(CC3)C12 2.87555 1.504720 1.218780 5.3652 76.74 -0.2322 0.0350 0.2671 1047.9407 0.136651 -380.814311 -380.806632 -380.805688 -380.846540 29.970 -1704.942581 -1715.233728 -1724.716644 -1588.922441 34940 gdb_34941 N#CC1C2OC3(CC3)C12 2.93526 1.530350 1.232870 4.6678 73.30 -0.2484 0.0270 0.2754 1023.6646 0.123907 -400.696533 -400.688987 -400.688043 -400.728667 29.110 -1643.306764 -1652.792818 -1661.682738 -1533.964576 34941 gdb_34942 C#CC1C2CC3C2CC13 3.47537 1.512780 1.314710 0.7891 84.67 -0.2525 0.0534 0.3059 1016.8386 0.161467 -348.687256 -348.680329 -348.679384 -348.718251 29.366 -1922.422767 -1934.964162 -1945.632443 -1792.873534 34942 gdb_34943 C#CC1C2CC3C2CN13 3.56827 1.558550 1.351860 1.8807 81.14 -0.2298 0.0410 0.2708 982.1948 0.149565 -364.712586 -364.705779 -364.704835 -364.743474 28.638 -1789.713399 -1801.440915 -1811.516827 -1666.474396 34943 gdb_34944 C#CC1C2CC3C2OC13 3.55395 1.534790 1.332920 1.4007 76.69 -0.2398 0.0474 0.2872 973.4066 0.137352 -384.608990 -384.602272 -384.601328 -384.639908 27.963 -1736.976915 -1747.871726 -1757.354642 -1620.494302 34944 gdb_34945 C#CC1C2CN3C2CC13 3.62470 1.514140 1.330090 1.3999 80.99 -0.2298 0.0464 0.2762 993.0067 0.149765 -364.721563 -364.714737 -364.713793 -364.752508 28.582 -1795.346547 -1807.062140 -1817.138052 -1672.143313 34945 gdb_34946 C#CC1C2NC3C2OC13 3.64557 1.539420 1.333510 1.6340 73.43 -0.2302 0.0484 0.2786 956.7845 0.125620 -400.642331 -400.635679 -400.634735 -400.673246 27.407 -1609.294521 -1619.341568 -1628.231488 -1499.187399 34946 gdb_34947 C#CC1C2OC3C2OC13 3.72235 1.557920 1.350180 0.4407 69.47 -0.2422 0.0401 0.2823 934.0728 0.112881 -420.527287 -420.520736 -420.519792 -420.558180 26.621 -1549.374314 -1558.596187 -1566.893111 -1445.990952 34947 gdb_34948 N#CC1C2CC3C2CC13 3.47885 1.529650 1.328050 4.2526 79.12 -0.2896 0.0340 0.3236 987.4751 0.151270 -364.796395 -364.789835 -364.788891 -364.827222 27.232 -1842.304301 -1854.186811 -1864.262723 -1719.027020 34948 gdb_34949 N#CC1C2CC3C2CN13 3.57066 1.577730 1.366540 4.9805 75.58 -0.2494 0.0209 0.2703 952.9894 0.139299 -380.820320 -380.813869 -380.812925 -380.851042 26.556 -1708.713282 -1719.775011 -1729.257927 -1591.747487 34949 gdb_34950 N#CC1C2CC3C2OC13 3.55898 1.551640 1.346300 3.3826 71.35 -0.2637 0.0271 0.2907 944.5199 0.127061 -400.716994 -400.710627 -400.709683 -400.747754 25.881 -1656.146226 -1666.372112 -1675.262032 -1545.941840 34950 gdb_34951 N#CC1C2CN3C2CC13 3.62853 1.529490 1.342300 4.0632 75.55 -0.2481 0.0262 0.2743 964.4395 0.139520 -380.829698 -380.823236 -380.822292 -380.860475 26.467 -1714.598061 -1725.652888 -1735.135804 -1597.666779 34951 gdb_34952 N#CC1C2NC3C2NC13 3.63419 1.543710 1.340100 4.9303 72.46 -0.2378 0.0317 0.2695 946.0354 0.128261 -396.872501 -396.866139 -396.865195 -396.903243 25.945 -1592.853158 -1603.081555 -1611.971475 -1482.277287 34952 gdb_34953 N#CC1C2NC3C2OC13 3.66151 1.555750 1.347860 4.6618 68.17 -0.2505 0.0285 0.2791 927.3704 0.115342 -416.750710 -416.744422 -416.743478 -416.781438 25.324 -1528.699148 -1538.085427 -1546.382351 -1424.852056 34953 gdb_34954 N#CC1C2OC3C2OC13 3.73204 1.573650 1.363070 3.9671 64.27 -0.2693 0.0189 0.2882 905.9681 0.102579 -436.634387 -436.628197 -436.627253 -436.665097 24.545 -1467.976357 -1476.535580 -1484.239508 -1370.855534 34954 gdb_34955 C#CC1C2CC3CC1C23 3.05366 1.522010 1.453520 0.7515 83.75 -0.2492 0.0468 0.2960 997.2168 0.160714 -348.681178 -348.673946 -348.673002 -348.712572 29.946 -1918.608768 -1930.958772 -1941.627680 -1789.309911 34955 gdb_34956 C#CC1C2CC3CC1N23 3.12760 1.540580 1.471900 1.2875 79.55 -0.2273 0.0378 0.2652 971.9179 0.149297 -364.722922 -364.715798 -364.714854 -364.754291 29.003 -1796.199332 -1807.727927 -1817.803839 -1673.262161 34956 gdb_34957 C#CC1C2CC3CN1C23 3.12239 1.579020 1.506370 1.6199 80.23 -0.2092 0.0280 0.2372 958.3022 0.149039 -364.711487 -364.704415 -364.703471 -364.742713 29.045 -1789.023766 -1800.584992 -1810.660904 -1665.996862 34957 gdb_34958 C#CC1C2CC3OC1C23 3.21151 1.540430 1.474710 1.9903 76.92 -0.2369 0.0413 0.2782 956.2988 0.136544 -384.602818 -384.595817 -384.594873 -384.634122 28.425 -1733.103929 -1743.821156 -1753.304072 -1616.863535 34958 gdb_34959 C#CC1C2CN3CC1C23 3.18180 1.525780 1.469060 1.2900 79.98 -0.2086 0.0392 0.2478 971.2425 0.149109 -364.712157 -364.705081 -364.704137 -364.743456 28.983 -1789.444197 -1801.002913 -1811.078825 -1666.463101 34959 gdb_34960 C#CC1C2OC3CN1C23 3.27874 1.600110 1.529820 0.8561 73.58 -0.2177 0.0221 0.2398 917.2986 0.124713 -400.631083 -400.624228 -400.623284 -400.662230 27.573 -1602.236300 -1612.155962 -1621.045882 -1492.274760 34960 gdb_34961 N#CC1C2CC3CC1C23 3.05955 1.541470 1.469150 4.1625 78.25 -0.2796 0.0264 0.3059 968.7159 0.150563 -364.789878 -364.783010 -364.782066 -364.821123 27.809 -1838.214824 -1849.904062 -1859.979974 -1715.199843 34961 gdb_34962 N#CC1C2CC3CC1N23 3.13048 1.562450 1.489850 2.2897 74.24 -0.2443 0.0165 0.2608 943.0285 0.139067 -380.830352 -380.823582 -380.822638 -380.861573 26.908 -1715.008452 -1725.870006 -1735.352922 -1598.355784 34962 gdb_34963 N#CC1C2CC3CN1C23 3.12417 1.603300 1.527350 3.9678 74.70 -0.2293 0.0065 0.2358 929.2035 0.138795 -380.818137 -380.811417 -380.810473 -380.849215 26.967 -1707.343430 -1718.236359 -1727.719275 -1590.601028 34963 gdb_34964 N#CC1C2CC3OC1C23 3.22046 1.560100 1.490000 5.1464 71.49 -0.2590 0.0199 0.2789 928.0864 0.126364 -400.710609 -400.703980 -400.703036 -400.741737 26.294 -1652.139581 -1662.201060 -1671.090980 -1542.166118 34964 gdb_34965 N#CC1C2CN3CC1C23 3.18968 1.544320 1.483750 3.4985 74.56 -0.2238 0.0182 0.2419 943.2909 0.138932 -380.819769 -380.813058 -380.812114 -380.850911 26.860 -1708.367525 -1719.266101 -1728.749017 -1591.665283 34965 gdb_34966 N#CC1C2NC3CN1C23 3.22369 1.607070 1.528830 5.1767 71.61 -0.2369 0.0082 0.2452 910.8963 0.127109 -396.852368 -396.845740 -396.844796 -396.883383 26.485 -1580.219519 -1590.280998 -1599.170918 -1469.814958 34966 gdb_34967 N#CC1C2OC3CN1C23 3.28415 1.624310 1.550320 4.3855 68.12 -0.2389 -0.0005 0.2384 888.6570 0.114431 -416.736646 -416.730149 -416.729204 -416.767618 25.507 -1519.873861 -1529.128991 -1537.425288 -1416.179881 34967 gdb_34968 C#CC1C2C3CC2N1C3 4.24338 1.370560 1.315470 1.7282 81.47 -0.2272 0.0302 0.2574 1012.4750 0.149742 -364.715107 -364.708288 -364.707343 -364.746070 28.543 -1791.295349 -1803.015335 -1813.090619 -1668.103410 34968 gdb_34969 C#CC1C2CC3CC2C13 4.07080 1.338590 1.281340 0.6835 84.91 -0.2529 0.0479 0.3008 1047.2059 0.161554 -348.689700 -348.682759 -348.681814 -348.720784 29.301 -1923.956399 -1936.489009 -1947.157289 -1794.463014 34969 gdb_34970 C#CC1C2CC3CC2N13 4.10666 1.392340 1.339060 1.6487 81.25 -0.2313 0.0311 0.2624 1004.4354 0.149818 -364.723412 -364.716586 -364.715641 -364.754394 28.505 -1796.506811 -1808.222404 -1818.297689 -1673.326795 34970 gdb_34971 C#CC1C2CC3CN2C13 4.16296 1.365660 1.301540 1.3428 81.05 -0.2336 0.0408 0.2745 1017.9214 0.149913 -364.723675 -364.716862 -364.715917 -364.754679 28.433 -1796.671846 -1808.395597 -1818.470881 -1673.505635 34971 gdb_34972 C#CC1C2CC3OC2C13 4.23400 1.342550 1.285930 1.0801 76.83 -0.2417 0.0432 0.2850 1005.7844 0.137290 -384.610453 -384.603707 -384.602762 -384.641452 27.980 -1737.894961 -1748.772202 -1758.254490 -1621.463176 34972 gdb_34973 C#CC1C2OC3CC2C13 4.29716 1.370460 1.309200 1.8466 77.89 -0.2406 0.0449 0.2855 1002.4930 0.137051 -384.609210 -384.602418 -384.601474 -384.640261 28.046 -1737.114967 -1747.963343 -1757.446259 -1620.715812 34973 gdb_34974 N#CC1C2C3CC2N1C3 4.24579 1.384580 1.328360 4.3216 75.82 -0.2480 0.0089 0.2569 982.9752 0.139461 -380.821744 -380.815278 -380.814334 -380.852539 26.484 -1709.606855 -1720.659171 -1730.142087 -1592.686868 34974 gdb_34975 N#CC1C2CC3CC2C13 4.07641 1.351130 1.293110 4.1842 79.26 -0.2932 0.0278 0.3210 1017.3981 0.151392 -364.798449 -364.791877 -364.790932 -364.829361 27.167 -1843.593204 -1855.468184 -1865.543469 -1720.369262 34975 gdb_34976 N#CC1C2CC3CC2N13 4.11286 1.405860 1.351340 4.4039 75.63 -0.2526 0.0096 0.2622 975.6123 0.139523 -380.830113 -380.823636 -380.822692 -380.860934 26.455 -1714.858478 -1725.903891 -1735.386807 -1597.954806 34976 gdb_34977 N#CC1C2CC3CN2C13 4.16882 1.378730 1.313430 3.2208 75.53 -0.2505 0.0198 0.2702 988.4430 0.139643 -380.831149 -380.824686 -380.823742 -380.861997 26.363 -1715.508577 -1726.562776 -1736.045692 -1598.621848 34977 gdb_34978 N#CC1C2CC3OC2C13 4.23816 1.355970 1.298460 2.7837 71.45 -0.2607 0.0226 0.2834 975.8828 0.127063 -400.718338 -400.711957 -400.711013 -400.749166 25.865 -1656.989598 -1667.206699 -1676.096619 -1546.827883 34978 gdb_34979 N#CC1C2CN3CC2C13 4.22294 1.366990 1.308950 4.8257 75.79 -0.2425 0.0202 0.2627 991.7858 0.139602 -380.822828 -380.816369 -380.815425 -380.853665 26.387 -1710.287075 -1721.343783 -1730.826699 -1593.393443 34979 gdb_34980 N#CC1C2OC3CC2C13 4.31080 1.381940 1.320990 5.1004 72.40 -0.2644 0.0238 0.2882 973.4367 0.126839 -400.717318 -400.710898 -400.709954 -400.748181 25.931 -1656.349539 -1666.542167 -1675.432087 -1546.209786 34980 gdb_34981 C#CC1C2C3CC3CN12 2.69375 1.657740 1.422100 1.3197 80.75 -0.2177 0.0268 0.2445 986.7185 0.148804 -364.732919 -364.725503 -364.724559 -364.764465 30.205 -1802.472539 -1813.817902 -1823.893814 -1679.646438 34981 gdb_34982 C#CC1C2C3NC3CN12 2.75496 1.690450 1.458110 2.4563 77.79 -0.2172 0.0345 0.2517 957.3400 0.137064 -380.773167 -380.765857 -380.764913 -380.804673 29.444 -1679.124350 -1689.647049 -1699.129965 -1562.650522 34982 gdb_34983 C#CC1C2C3OC3CN12 2.77542 1.749190 1.503300 1.3400 73.85 -0.2258 0.0260 0.2518 924.2962 0.124295 -400.658963 -400.651761 -400.650817 -400.690412 28.610 -1619.731251 -1629.433168 -1638.323088 -1509.959219 34983 gdb_34984 C#CC1C2CC3CC3C12 2.63724 1.595240 1.380530 0.9170 84.00 -0.2351 0.0437 0.2788 1025.2223 0.160622 -348.696625 -348.689063 -348.688119 -348.728337 31.091 -1928.301899 -1940.444826 -1951.113734 -1799.202590 34984 gdb_34985 C#CC1C2CC3CC3N12 2.71735 1.638570 1.415440 1.3216 80.87 -0.2251 0.0256 0.2507 991.0249 0.148426 -364.729796 -364.722322 -364.721378 -364.761456 30.371 -1800.512829 -1811.821796 -1821.897708 -1677.758263 34985 gdb_34986 C#CC1C2CC3OC3C12 2.72150 1.682630 1.457310 2.4533 76.98 -0.2359 0.0447 0.2807 961.9689 0.136304 -384.624318 -384.616988 -384.616044 -384.655909 29.442 -1746.595373 -1757.106149 -1766.589065 -1630.535073 34986 gdb_34987 C#CC1C2OC3CC3C12 2.79365 1.623310 1.396860 1.6381 77.30 -0.2298 0.0422 0.2720 981.0941 0.136132 -384.611783 -384.604454 -384.603510 -384.643365 29.678 -1738.729548 -1749.240951 -1758.723867 -1622.663600 34987 gdb_34988 N#CC1C2C3CC3CN12 2.69426 1.696620 1.448030 3.3910 75.12 -0.2420 0.0051 0.2471 954.9823 0.138505 -380.839897 -380.832826 -380.831882 -380.871305 28.129 -1720.998026 -1731.670699 -1741.153615 -1604.462702 34988 gdb_34989 N#CC1C2C3NC3CN12 2.77684 1.728630 1.489830 4.9301 72.36 -0.2445 0.0143 0.2587 923.7911 0.126789 -396.881658 -396.874712 -396.873768 -396.912999 27.348 -1598.599258 -1608.461189 -1617.351109 -1488.399265 34989 gdb_34990 N#CC1C2C3OC3CN12 2.79866 1.784350 1.533920 4.6881 68.47 -0.2508 0.0047 0.2555 892.8863 0.114065 -416.765742 -416.758917 -416.757972 -416.796993 26.499 -1538.131863 -1547.181170 -1555.477467 -1434.612958 34990 gdb_34991 N#CC1C2CC3CC3C12 2.64115 1.629490 1.404570 4.2725 78.35 -0.2612 0.0250 0.2862 993.0246 0.150384 -364.805762 -364.798546 -364.797601 -364.837362 28.964 -1848.182177 -1859.653042 -1869.728326 -1725.389961 34991 gdb_34992 N#CC1C2CC3CC3N12 2.71806 1.675800 1.442130 3.3031 75.22 -0.2501 0.0047 0.2548 958.9348 0.138116 -380.836989 -380.829858 -380.828914 -380.868524 28.291 -1719.173230 -1729.808252 -1739.291168 -1602.717599 34992 gdb_34993 N#CC1C2CC3CN3C12 2.73854 1.641370 1.436400 3.4314 75.28 -0.2434 0.0160 0.2595 962.5613 0.138575 -380.840094 -380.833035 -380.832091 -380.871539 28.057 -1721.121645 -1731.801848 -1741.284764 -1604.609539 34993 gdb_34994 N#CC1C2CC3NC3C12 2.72826 1.659860 1.441230 5.5147 75.55 -0.2420 0.0349 0.2769 961.9516 0.138833 -380.848356 -380.841291 -380.840347 -380.879854 28.119 -1726.306124 -1736.982563 -1746.465479 -1609.827276 34994 gdb_34995 N#CC1C2CC3OC3C12 2.74624 1.714110 1.485950 5.8309 71.56 -0.2718 0.0253 0.2971 929.9184 0.126112 -400.733392 -400.726437 -400.725493 -400.764808 27.294 -1666.436118 -1676.293030 -1685.182950 -1556.643379 34995 gdb_34996 N#CC1C2CN3CC3C12 2.74092 1.640210 1.411000 3.7394 74.91 -0.2347 0.0156 0.2503 967.4473 0.138704 -380.841211 -380.834153 -380.833208 -380.872684 27.994 -1721.822573 -1732.503403 -1741.985692 -1605.328037 34996 gdb_34997 N#CC1C2OC3CC3C12 2.79266 1.664710 1.425210 4.6543 71.73 -0.2550 0.0222 0.2772 947.3514 0.125921 -400.720173 -400.713213 -400.712268 -400.751594 27.525 -1658.141077 -1667.994851 -1676.884143 -1548.351475 34997 gdb_34998 C#CC1C2CC=CCC12 2.24299 1.599150 1.526630 0.8856 85.43 -0.2309 0.0359 0.2668 1026.6988 0.160365 -348.725365 -348.717320 -348.716375 -348.757872 31.776 -1946.336508 -1958.176347 -1968.844628 -1817.736068 34998 gdb_34999 C#CC1C2CC=CCN12 2.32429 1.633980 1.559560 1.1136 82.15 -0.2225 0.0308 0.2533 992.8185 0.148288 -364.757643 -364.749706 -364.748762 -364.790102 31.001 -1817.987072 -1829.005502 -1839.081414 -1695.733886 34999 gdb_35000 C#CC1C2CN=COC12 2.46038 1.652130 1.569790 2.0086 74.06 -0.2424 0.0247 0.2671 947.8341 0.125171 -400.706155 -400.698574 -400.697630 -400.738383 29.045 -1649.344656 -1658.808746 -1667.698666 -1540.061453 35000 gdb_35001 N#CC1C2CC=CCC12 2.24814 1.630930 1.555500 4.2372 80.24 -0.2453 0.0210 0.2663 996.2331 0.150233 -364.834152 -364.826486 -364.825542 -364.866482 29.594 -1865.997158 -1877.185643 -1887.261555 -1743.663023 35001 gdb_35002 N#CC1C2CC=CCN12 2.31078 1.683660 1.595560 3.1262 76.99 -0.2463 0.0100 0.2563 960.7410 0.137942 -380.864392 -380.856779 -380.855835 -380.896755 28.957 -1736.368859 -1746.701422 -1756.184338 -1620.432806 35002 gdb_35003 N#CC1C2CN=COC12 2.49024 1.653820 1.584210 4.8900 68.95 -0.2659 0.0079 0.2738 924.4851 0.114839 -416.812169 -416.804933 -416.803988 -416.844303 26.966 -1567.265223 -1576.056624 -1584.352921 -1464.300409 35003 gdb_35004 C#CC12CCC1C2C#N 2.84719 1.316010 1.092610 3.8703 81.85 -0.2568 0.0034 0.2602 1125.4387 0.123949 -363.567940 -363.559817 -363.558873 -363.600585 30.911 -1699.289352 -1708.413960 -1717.303880 -1590.523844 35004 gdb_35005 C#CC12CCN1C2C#N 3.10110 1.302520 1.106380 3.0567 78.33 -0.2568 -0.0116 0.2452 1097.7915 0.112093 -379.599935 -379.591960 -379.591016 -379.632422 30.077 -1570.762331 -1579.090630 -1587.387554 -1468.275051 35005 gdb_35006 C#CC12CNC1C2C#N 2.82058 1.333630 1.088280 5.0817 78.65 -0.2380 0.0040 0.2419 1109.5756 0.112406 -379.597989 -379.589945 -379.589001 -379.630611 30.347 -1569.541199 -1577.826200 -1586.123124 -1467.138632 35006 gdb_35007 C#CC12COC1C2C#N 2.88605 1.334110 1.091990 4.4308 74.69 -0.2617 -0.0047 0.2570 1090.7614 0.099735 -399.477902 -399.470023 -399.469079 -399.510442 29.329 -1506.456464 -1513.956451 -1521.660379 -1410.740006 35007 gdb_35008 C#CC12NCC1C2C#N 2.91730 1.321820 1.101260 5.2813 78.63 -0.2366 0.0008 0.2374 1104.2607 0.112342 -379.597572 -379.589537 -379.588593 -379.630188 30.304 -1569.279527 -1577.570176 -1585.867100 -1466.873196 35008 gdb_35009 C#CC12OCC1C2C#N 2.98237 1.335760 1.116730 4.8086 75.00 -0.2570 -0.0076 0.2495 1079.8703 0.099645 -399.477093 -399.469227 -399.468283 -399.509603 29.310 -1505.948809 -1513.456954 -1521.160882 -1410.213526 35009 gdb_35010 C#CC1C2CCC12C#C 2.81701 1.307430 1.083290 0.7408 87.84 -0.2352 0.0219 0.2571 1155.0479 0.134154 -347.460899 -347.452407 -347.451463 -347.493690 33.089 -1780.724332 -1790.506570 -1799.989486 -1665.673067 35010 gdb_35011 C#CC1C2CCC12C#N 2.81855 1.315230 1.089240 4.1038 81.41 -0.2651 0.0027 0.2678 1127.0725 0.124121 -363.567441 -363.559359 -363.558414 -363.600037 30.782 -1698.976225 -1708.126561 -1717.015854 -1590.179970 35011 gdb_35012 C#CC1C2CNC12C#N 2.90025 1.319930 1.099400 3.7497 78.32 -0.2415 -0.0029 0.2387 1105.2913 0.112423 -379.594851 -379.586835 -379.585891 -379.627450 30.225 -1567.572075 -1575.874647 -1584.171571 -1465.155076 35012 gdb_35013 C#CC1C2COC12C#C 2.95699 1.326550 1.109040 1.8735 80.90 -0.2333 0.0088 0.2420 1108.1700 0.109888 -383.370978 -383.362739 -383.361795 -383.403659 31.459 -1587.964863 -1596.128127 -1604.425051 -1485.959510 35013 gdb_35014 C#CC1C2COC12C#N 2.96590 1.332700 1.114460 4.4217 74.62 -0.2591 -0.0142 0.2449 1081.3703 0.099667 -399.473885 -399.466021 -399.465077 -399.506395 29.290 -1503.935760 -1511.445160 -1519.149088 -1408.200477 35014 gdb_35015 C#CC1C2NCC12C#N 2.79863 1.332340 1.086690 3.3313 78.31 -0.2439 0.0021 0.2461 1110.1648 0.112607 -379.597037 -379.589032 -379.588088 -379.629631 30.181 -1568.943810 -1577.253284 -1585.550208 -1466.523674 35015 gdb_35016 C#CC1C2OCC12C#C 2.86295 1.324420 1.083740 1.1567 80.62 -0.2414 0.0144 0.2557 1119.3771 0.109974 -383.372013 -383.363763 -383.362818 -383.404721 31.480 -1588.614335 -1596.770697 -1605.066993 -1486.625924 35016 gdb_35017 C#CC1C2OCC12C#N 2.86708 1.331710 1.089380 2.6476 74.49 -0.2629 -0.0061 0.2568 1091.7788 0.099870 -399.476766 -399.468915 -399.467971 -399.509282 29.210 -1505.743614 -1513.261171 -1520.965099 -1410.012095 35017 gdb_35018 C#CC1N2CCC12C#C 3.07006 1.293340 1.096060 1.5697 84.25 -0.2329 0.0073 0.2402 1127.4958 0.122427 -363.495053 -363.486731 -363.485787 -363.527683 32.157 -1653.552103 -1662.551838 -1671.441758 -1544.777183 35018 gdb_35019 C#CC1N2CCC12C#N 3.07289 1.300130 1.101320 4.5053 77.88 -0.2581 -0.0137 0.2444 1100.3346 0.112233 -379.599250 -379.591309 -379.590365 -379.631695 29.971 -1570.332487 -1578.682122 -1586.979046 -1467.818852 35019 gdb_35020 N#CC1C2CCC12C#N 2.85270 1.322910 1.098460 3.5211 75.61 -0.2980 -0.0167 0.2813 1097.9095 0.113796 -379.672293 -379.664553 -379.663609 -379.704745 28.725 -1616.167627 -1624.643391 -1632.940315 -1513.658385 35020 gdb_35021 N#CC1C2CNC12C#N 2.92653 1.327980 1.106930 4.4041 72.53 -0.2607 -0.0207 0.2400 1077.2817 0.102045 -395.699741 -395.692067 -395.691123 -395.732180 28.218 -1484.787323 -1492.415322 -1500.119250 -1388.647297 35021 gdb_35022 N#CC1C2COC12C#N 2.99766 1.340350 1.121670 4.4860 68.88 -0.2872 -0.0314 0.2558 1053.7097 0.089311 -415.577617 -415.570103 -415.569159 -415.609956 27.259 -1420.424352 -1427.264200 -1434.375132 -1330.959139 35022 gdb_35023 N#CC1C2NCC12C#N 2.83281 1.339080 1.093840 4.0499 72.59 -0.2618 -0.0166 0.2452 1082.2519 0.102224 -395.701850 -395.694188 -395.693243 -395.734281 28.173 -1486.110739 -1493.746269 -1501.449569 -1389.965693 35023 gdb_35024 N#CC1C2OCC12C#N 2.89359 1.340400 1.097440 2.3941 68.75 -0.2904 -0.0261 0.2643 1063.7361 0.089514 -415.580303 -415.572800 -415.571856 -415.612654 27.179 -1422.109842 -1428.956592 -1436.067524 -1332.652158 35024 gdb_35025 N#CC1N2CCC12C#N 3.10859 1.308430 1.111480 2.3870 72.13 -0.2852 -0.0335 0.2518 1071.1235 0.101797 -395.701773 -395.694158 -395.693214 -395.734077 27.995 -1486.062421 -1493.727444 -1501.431372 -1389.837681 35025 gdb_35026 C#CC1C2CCC1C=C2 3.20545 1.455960 1.421240 0.5447 84.63 -0.2398 0.0117 0.2515 1010.3887 0.161505 -348.732281 -348.724965 -348.724021 -348.763589 30.493 -1950.676360 -1962.973654 -1973.642562 -1821.323537 35026 gdb_35027 C#CC1C2COC1C=C2 3.39504 1.477870 1.437460 1.5482 77.91 -0.2402 -0.0022 0.2380 969.1090 0.137300 -384.648678 -384.641597 -384.640653 -384.679855 28.994 -1761.881492 -1772.548518 -1782.031434 -1645.561404 35027 gdb_35028 N#CC1C2CCC1C=C2 3.20472 1.471070 1.436620 3.9446 79.01 -0.2564 -0.0055 0.2509 982.2403 0.151279 -364.840824 -364.833859 -364.832915 -364.871986 28.393 -1870.183898 -1881.812267 -1891.888179 -1747.116833 35028 gdb_35029 N#CC1C2COC1C=C2 3.39603 1.491800 1.451910 4.4879 72.34 -0.2604 -0.0200 0.2404 941.7400 0.127016 -400.756045 -400.749311 -400.748367 -400.787069 26.928 -1680.651080 -1690.646670 -1699.536590 -1570.612356 35029 gdb_35030 C#CC1C2CCC1CC2 2.96640 1.394430 1.363360 0.6936 86.71 -0.2515 0.0554 0.3069 1077.2887 0.185525 -349.949623 -349.941869 -349.940925 -349.981500 31.884 -2086.717801 -2100.517352 -2112.372252 -1944.351069 35030 gdb_35031 C#CC1C2CCC1OC2 3.10155 1.422780 1.381730 1.2207 79.79 -0.2392 0.0479 0.2871 1027.7216 0.161383 -385.869584 -385.862099 -385.861154 -385.901242 30.376 -1900.159375 -1912.349993 -1923.018273 -1770.770157 35031 gdb_35032 C#CC1C2COC1CO2 3.27690 1.444570 1.398040 0.8177 73.16 -0.2476 0.0429 0.2905 985.7723 0.137218 -421.786439 -421.779211 -421.778267 -421.817919 28.852 -1711.651907 -1722.226061 -1731.708977 -1595.265930 35032 gdb_35033 C#CC1C2COC1OC2 3.28202 1.446820 1.402480 2.2721 72.75 -0.2522 0.0427 0.2949 984.4261 0.137539 -421.794609 -421.787432 -421.786488 -421.826074 28.633 -1716.778655 -1727.384812 -1736.867728 -1600.383266 35033 gdb_35034 N#CC1C2CCC1CC2 2.96486 1.408020 1.377150 4.1459 81.25 -0.2993 0.0374 0.3367 1048.6758 0.175356 -366.058806 -366.051412 -366.050468 -366.090537 29.749 -2006.626945 -2019.763218 -2031.025122 -1870.545971 35034 gdb_35035 N#CC1C2CCC1OC2 3.09958 1.436930 1.395900 3.0628 74.50 -0.2599 0.0282 0.2881 999.4046 0.151135 -401.977478 -401.970343 -401.969399 -402.008989 28.283 -1819.259660 -1830.780725 -1840.856637 -1696.155572 35035 gdb_35036 N#CC1C2CCN1CC2 3.07375 1.445410 1.422300 4.4366 77.64 -0.2461 0.0232 0.2692 1011.2489 0.163821 -382.086355 -382.079200 -382.078256 -382.117810 28.815 -1875.310019 -1887.707087 -1898.375995 -1745.433226 35036 gdb_35037 N#CC1C2CNC1CN2 3.13666 1.429970 1.390960 4.7032 75.20 -0.2314 0.0352 0.2667 1001.4794 0.152495 -398.132871 -398.125694 -398.124749 -398.164392 28.593 -1755.895056 -1767.389139 -1777.464423 -1632.437053 35037 gdb_35038 N#CC1C2COC1CN2 3.21829 1.442410 1.399640 4.3356 71.75 -0.2468 0.0283 0.2751 980.7092 0.139717 -418.013496 -418.006469 -418.005525 -418.044926 27.698 -1693.257108 -1703.956764 -1713.439680 -1576.479566 35038 gdb_35039 N#CC1C2COC1CO2 3.27517 1.457830 1.410990 3.2644 67.96 -0.2669 0.0218 0.2887 958.3187 0.126919 -437.893174 -437.886295 -437.885350 -437.924496 26.794 -1630.024909 -1639.928883 -1648.818176 -1519.917159 35039 gdb_35040 N#CC1C2COC1OC2 3.28187 1.460380 1.416540 3.9080 67.56 -0.2729 0.0216 0.2945 956.6148 0.127256 -437.901385 -437.894558 -437.893614 -437.932692 26.570 -1635.177385 -1645.113990 -1654.003910 -1525.060223 35040 gdb_35041 C#CC1C2C=CCCN12 2.66005 1.428450 1.419360 1.2102 83.36 -0.2171 0.0083 0.2254 1040.0371 0.148460 -364.756528 -364.748679 -364.747735 -364.788770 30.981 -1817.287399 -1828.361051 -1838.436963 -1694.898044 35041 gdb_35042 C#CC1C2CCC=CC12 2.54558 1.403440 1.393380 0.8770 86.46 -0.2266 0.0167 0.2434 1073.2466 0.160467 -348.723618 -348.715613 -348.714668 -348.756068 31.825 -1945.240249 -1957.105190 -1967.773470 -1816.604042 35042 gdb_35043 C#CC1C2CCN=CN12 2.39117 1.688720 1.555600 2.2480 78.35 -0.2331 -0.0059 0.2272 963.8400 0.137000 -380.812513 -380.804745 -380.803801 -380.844697 30.000 -1703.814319 -1714.049619 -1723.532535 -1587.765942 35043 gdb_35044 C#CC1C2COC=NC12 2.41528 1.715900 1.595250 2.2444 74.55 -0.2363 0.0137 0.2499 935.9896 0.125250 -400.707687 -400.700016 -400.699072 -400.740138 29.055 -1650.305999 -1659.713614 -1668.603534 -1541.162732 35044 gdb_35045 C#CC1C2OCC=CC12 2.59891 1.482590 1.466490 1.7155 79.73 -0.2284 0.0064 0.2349 1010.0110 0.135954 -384.636760 -384.628920 -384.627975 -384.669155 30.429 -1754.402840 -1764.593586 -1774.075875 -1638.847058 35045 gdb_35046 N#CC1C2C=CCCN12 2.67333 1.452960 1.441600 3.1801 77.92 -0.2399 -0.0076 0.2324 1008.7904 0.138217 -380.863237 -380.855742 -380.854798 -380.895343 28.875 -1735.644086 -1746.050695 -1755.533611 -1619.546763 35046 gdb_35047 N#CC1C2CCC=CC12 2.56696 1.420360 1.412470 4.1864 81.00 -0.2475 0.0022 0.2497 1043.1654 0.150408 -364.832173 -364.824575 -364.823631 -364.864382 29.601 -1864.755318 -1875.986474 -1886.062386 -1742.345254 35047 gdb_35048 N#CC1C2CCN=CN12 2.40127 1.716340 1.586230 3.8104 72.99 -0.2513 -0.0238 0.2275 934.5412 0.126687 -396.917043 -396.909644 -396.908700 -396.949018 27.934 -1620.803664 -1630.381334 -1639.271254 -1511.001511 35048 gdb_35049 N#CC1C2COC=NC12 2.43692 1.734170 1.619130 4.7508 69.32 -0.2554 -0.0046 0.2508 909.3828 0.115009 -416.814286 -416.806984 -416.806040 -416.846544 26.927 -1568.593660 -1577.343645 -1585.640569 -1465.706657 35049 gdb_35050 N#CC1C2NCC=CC12 2.33818 1.671700 1.560240 4.6107 76.86 -0.2227 -0.0022 0.2205 964.5263 0.139076 -380.866939 -380.859480 -380.858536 -380.898808 29.113 -1737.967124 -1748.396324 -1757.879240 -1621.721082 35050 gdb_35051 N#CC1C2OCC=CC12 2.60858 1.508980 1.495850 4.7518 74.37 -0.2552 -0.0084 0.2467 977.9404 0.125807 -400.745217 -400.737763 -400.736819 -400.777425 28.248 -1673.856412 -1683.400197 -1692.290117 -1564.560660 35051 gdb_35052 C#CC1C2CCCCC12 2.28580 1.451110 1.406140 0.7810 87.45 -0.2370 0.0457 0.2827 1101.2979 0.184592 -349.930347 -349.922097 -349.921152 -349.962843 33.209 -2074.621938 -2088.110244 -2099.964516 -1932.643634 35052 gdb_35053 C#CC1C2CCCCN12 2.37170 1.484610 1.430730 1.1759 84.40 -0.2180 0.0333 0.2513 1067.2459 0.172561 -365.963104 -365.954975 -365.954031 -365.995483 32.435 -1946.573079 -1959.248133 -1970.510037 -1810.898730 35053 gdb_35054 C#CC1C2CCCOC12 2.39691 1.474860 1.443410 1.4883 80.67 -0.2207 0.0432 0.2639 1050.3149 0.160413 -385.844131 -385.836096 -385.835152 -385.876527 31.777 -1884.187389 -1896.032876 -1906.701784 -1755.261272 35054 gdb_35055 C#CC1C2CCOCC12 2.37189 1.532710 1.461510 1.7866 80.77 -0.2348 0.0475 0.2823 1036.8309 0.160543 -385.847085 -385.839083 -385.838139 -385.879476 31.538 -1886.041050 -1897.907246 -1908.576154 -1757.111796 35055 gdb_35056 C#CC1C2COCCN12 2.43420 1.581840 1.498620 0.5360 77.65 -0.2235 0.0308 0.2543 1000.6735 0.148432 -401.878806 -401.870914 -401.869970 -401.911118 30.740 -1757.342092 -1768.388133 -1778.464045 -1634.740639 35056 gdb_35057 C#CC1C2COCOC12 2.49174 1.573650 1.497180 2.2418 73.77 -0.2356 0.0468 0.2823 985.8755 0.136487 -421.768267 -421.760517 -421.759572 -421.800555 29.917 -1700.248813 -1710.495408 -1719.977696 -1584.369864 35057 gdb_35058 C#CC1C2OCCOC12 2.51138 1.519950 1.485320 1.2055 74.19 -0.2225 0.0444 0.2669 997.5226 0.135976 -421.757118 -421.749275 -421.748331 -421.789451 30.338 -1693.252715 -1703.440951 -1712.923867 -1577.402004 35058 gdb_35059 N#CC1C2CCCCC12 2.29058 1.478720 1.435540 4.0712 81.89 -0.2769 0.0278 0.3047 1068.3151 0.174456 -366.039408 -366.031522 -366.030578 -366.071780 31.024 -1994.454525 -2007.282064 -2018.543968 -1858.775784 35059 gdb_35060 N#CC1C2CCCCN12 2.37218 1.515780 1.463520 3.0566 78.85 -0.2412 0.0124 0.2536 1033.9816 0.162216 -382.070244 -382.062450 -382.061505 -382.102507 30.383 -1865.200221 -1877.196311 -1887.864592 -1735.830456 35060 gdb_35061 N#CC1C2CCCOC12 2.40536 1.501020 1.471800 4.1175 75.18 -0.2456 0.0246 0.2702 1018.2952 0.150267 -401.952697 -401.945038 -401.944094 -401.984936 29.607 -1803.709360 -1814.901610 -1824.977522 -1681.062098 35061 gdb_35062 N#CC1C2CCOCC12 2.38069 1.557260 1.490640 5.1291 75.43 -0.2597 0.0288 0.2886 1006.2036 0.150370 -401.955320 -401.947688 -401.946744 -401.987566 29.377 -1805.355316 -1816.564509 -1826.640421 -1682.712447 35062 gdb_35063 N#CC1C2COCCN12 2.44354 1.608200 1.529420 3.8474 72.34 -0.2457 0.0097 0.2553 970.3763 0.138177 -417.984942 -417.977409 -417.976465 -418.017100 28.648 -1675.339216 -1685.721352 -1695.204268 -1559.018500 35063 gdb_35064 N#CC1C2COCOC12 2.50515 1.593540 1.524370 5.4975 68.59 -0.2682 0.0272 0.2954 956.7492 0.126279 -437.875916 -437.868554 -437.867610 -437.907997 27.775 -1619.195358 -1628.796246 -1637.686166 -1509.563888 35064 gdb_35065 N#CC1C2NCCNC12 2.44812 1.491640 1.462780 5.8239 76.04 -0.2223 0.0321 0.2545 1019.2030 0.151018 -398.110043 -398.102177 -398.101233 -398.142412 30.558 -1741.570281 -1752.632009 -1762.707922 -1618.644405 35065 gdb_35066 N#CC1C2NCCOC12 2.50614 1.505120 1.477320 5.0971 72.58 -0.2314 0.0305 0.2620 996.0554 0.138278 -417.988538 -417.980827 -417.979883 -418.020878 29.473 -1677.595738 -1687.866178 -1697.349094 -1561.389229 35066 gdb_35067 N#CC1C2OCCOC12 2.51702 1.552550 1.518690 4.3686 68.83 -0.2492 0.0250 0.2742 964.2999 0.125783 -437.865438 -437.857979 -437.857035 -437.897589 28.178 -1612.620319 -1622.160338 -1631.050258 -1503.032775 35067 gdb_35068 C#CC1C=C2CC3C1C23 3.79773 1.341770 1.285110 1.0263 85.17 -0.2155 -0.0392 0.1763 1031.4930 0.135702 -347.412093 -347.404932 -347.403988 -347.443523 29.318 -1750.098128 -1760.715580 -1770.198496 -1634.192823 35068 gdb_35069 C#CC1C=C2CC3C2N13 3.74543 1.419740 1.365490 1.0808 81.05 -0.2179 -0.0535 0.1643 979.5783 0.123615 -363.441513 -363.434436 -363.433492 -363.472864 28.670 -1619.955272 -1629.736254 -1638.626174 -1510.377767 35069 gdb_35070 C#CC1C=C2CN3C1C23 3.90429 1.356350 1.302700 0.4364 81.70 -0.2181 -0.0464 0.1717 1004.2277 0.123949 -363.445248 -363.438158 -363.437214 -363.476651 28.600 -1622.299018 -1632.071843 -1640.961763 -1512.754144 35070 gdb_35071 C#CC1N=C2CC3C1N23 4.05083 1.372640 1.309730 2.2908 76.29 -0.2453 -0.0534 0.1919 985.1134 0.112539 -379.524281 -379.517410 -379.516465 -379.555523 27.409 -1523.288765 -1532.309835 -1540.606131 -1420.020237 35071 gdb_35072 C#CC1N=C2NC3C1C23 4.04701 1.359290 1.287410 3.8376 77.53 -0.2326 -0.0627 0.1699 992.9897 0.111577 -379.483634 -379.476645 -379.475701 -379.514930 28.192 -1497.782407 -1506.729430 -1515.026354 -1394.547764 35072 gdb_35073 C#CC1N=C2OC3C1C23 4.01133 1.385820 1.315190 3.7365 73.28 -0.2254 -0.0685 0.1570 964.3240 0.098501 -399.361369 -399.354358 -399.353414 -399.392749 27.863 -1433.330957 -1441.375623 -1449.079551 -1336.886589 35073 gdb_35074 N#CC1C=C2CC3C1C23 3.82735 1.348290 1.287240 3.9854 79.46 -0.2337 -0.0567 0.1770 1005.4022 0.125527 -363.520065 -363.513289 -363.512345 -363.551285 27.178 -1669.247359 -1679.217222 -1688.107142 -1559.587651 35074 gdb_35075 N#CC1C=C2CC3C2N13 3.78531 1.423920 1.364210 3.9579 75.40 -0.2367 -0.0718 0.1649 955.8925 0.113288 -379.547531 -379.540811 -379.539867 -379.578703 26.631 -1537.878349 -1546.994173 -1555.291097 -1434.565895 35075 gdb_35076 N#CC1C=C2CN3C1C23 3.94029 1.361850 1.302950 3.5981 76.15 -0.2359 -0.0641 0.1718 979.0862 0.113723 -379.551918 -379.545207 -379.544262 -379.583115 26.493 -1540.631231 -1549.752702 -1558.048999 -1437.334465 35076 gdb_35077 N#CC1N=C2CC3C1N23 4.07014 1.383360 1.317650 4.0216 70.67 -0.2666 -0.0725 0.1941 957.2980 0.102236 -395.629927 -395.623425 -395.622481 -395.660969 25.336 -1440.978410 -1449.341850 -1457.045778 -1343.961753 35077 gdb_35078 N#CC1N=C2NC3C1C23 4.07222 1.368490 1.293270 6.6629 71.61 -0.2534 -0.0818 0.1716 965.6798 0.101290 -395.589652 -395.583036 -395.582092 -395.620744 26.101 -1415.705485 -1423.997389 -1431.701317 -1318.720204 35078 gdb_35079 C#CC1C=CC2CC1C2 3.28974 1.403560 1.236160 0.7268 85.57 -0.2389 0.0117 0.2507 1072.6347 0.161040 -348.714726 -348.707247 -348.706303 -348.746384 30.780 -1939.660439 -1951.855449 -1962.524357 -1810.527245 35079 gdb_35080 C#CC1C=CC2CC1O2 3.41302 1.433730 1.259000 1.9633 78.28 -0.2407 -0.0041 0.2366 1029.6957 0.136729 -384.633528 -384.626223 -384.625278 -384.665137 29.415 -1752.374731 -1762.901194 -1772.383483 -1636.325726 35080 gdb_35081 C#CC1C=CC2CN1C2 3.38485 1.455260 1.276400 1.5352 82.04 -0.2158 0.0057 0.2215 1032.0926 0.149089 -364.739020 -364.731685 -364.730741 -364.770518 30.025 -1806.300972 -1817.697163 -1827.773075 -1683.444750 35081 gdb_35082 N#CC1C=CC2CC1C2 3.29525 1.414350 1.242450 4.2020 80.04 -0.2577 -0.0065 0.2511 1045.2369 0.150886 -364.823434 -364.816330 -364.815386 -364.854909 28.642 -1859.271516 -1870.812662 -1880.888574 -1736.400862 35082 gdb_35083 N#CC1C=CC2CC1N2 3.35919 1.433390 1.255350 5.2836 76.65 -0.2410 -0.0115 0.2295 1022.6061 0.139374 -380.856425 -380.849431 -380.848487 -380.887821 27.976 -1731.369495 -1742.090486 -1751.573402 -1614.826641 35083 gdb_35084 N#CC1C=CC2CC1O2 3.42088 1.445390 1.265500 5.2240 72.80 -0.2599 -0.0228 0.2371 1002.4758 0.126541 -400.741178 -400.734252 -400.733308 -400.772595 27.284 -1671.321903 -1681.197012 -1690.086932 -1561.529791 35084 gdb_35085 N#CC1C=CC2CN1C2 3.39268 1.465870 1.281970 4.7555 76.50 -0.2351 -0.0130 0.2221 1005.7138 0.138880 -380.846510 -380.839542 -380.838598 -380.877831 27.924 -1725.147743 -1735.885049 -1745.367965 -1608.557826 35085 gdb_35086 C#CC1C=CC2CCC12 3.03667 1.445750 1.137060 0.7103 85.95 -0.2405 0.0164 0.2569 1110.6999 0.160283 -348.720224 -348.712383 -348.711439 -348.752534 31.232 -1943.110484 -1955.078336 -1965.747244 -1814.386425 35086 gdb_35087 C#CC1C=CC2CCN12 3.11975 1.514800 1.171860 1.2861 82.38 -0.2173 0.0110 0.2283 1067.5579 0.148543 -364.754388 -364.746708 -364.745764 -364.786494 30.325 -1815.944530 -1827.124230 -1837.200142 -1693.469833 35087 gdb_35088 C#CC1C=CC2COC12 3.02587 1.539220 1.188960 2.1129 79.07 -0.2435 0.0083 0.2518 1048.4700 0.136462 -384.640365 -384.632774 -384.631830 -384.672578 29.451 -1756.665010 -1767.012006 -1776.494922 -1640.995021 35088 gdb_35089 C#CC1C=CC2OCC12 3.08561 1.475190 1.161640 1.6661 78.01 -0.2446 0.0015 0.2461 1059.2813 0.136590 -384.640587 -384.633007 -384.632062 -384.672805 29.458 -1756.804317 -1767.158215 -1776.640504 -1641.137465 35089 gdb_35090 C#CC1N=CN2CCC12 3.07968 1.534950 1.188770 2.6523 78.23 -0.2297 0.0083 0.2380 1043.7051 0.137574 -380.819821 -380.812268 -380.811324 -380.852063 29.139 -1708.400155 -1718.770369 -1728.253285 -1592.388174 35090 gdb_35091 N#CC1C=CC2CCC12 3.03191 1.464200 1.147360 4.1681 80.47 -0.2608 -0.0014 0.2594 1080.7309 0.150129 -364.829267 -364.821794 -364.820850 -364.861431 29.085 -1862.931776 -1874.241371 -1884.317283 -1740.493475 35091 gdb_35092 N#CC1C=CC2CCN12 3.10984 1.536640 1.183390 4.0763 76.96 -0.2364 -0.0073 0.2290 1037.9090 0.138280 -380.861892 -380.854555 -380.853611 -380.893883 28.251 -1734.800086 -1745.305842 -1754.788758 -1618.630600 35092 gdb_35093 N#CC1C=CC2COC12 3.01870 1.564360 1.204090 5.5319 73.67 -0.2657 -0.0099 0.2558 1017.2867 0.126331 -400.748549 -400.741351 -400.740407 -400.780536 27.302 -1675.947272 -1685.651699 -1694.541619 -1566.512840 35093 gdb_35094 N#CC1C=CC2OCC12 3.08387 1.493660 1.171950 3.7029 72.72 -0.2593 -0.0168 0.2425 1030.0333 0.126389 -400.748210 -400.741002 -400.740058 -400.780241 27.335 -1675.734547 -1685.432698 -1694.322618 -1566.327725 35094 gdb_35095 N#CC1N=CN2CCC12 3.07069 1.557520 1.201280 4.6077 72.95 -0.2466 -0.0107 0.2358 1014.2180 0.127318 -396.927013 -396.919807 -396.918863 -396.959125 27.061 -1627.059928 -1636.758708 -1645.648628 -1517.343745 35095 gdb_35096 C#CC1C=CC=CC=C1 2.29445 1.603720 1.454630 0.6832 87.32 -0.2210 -0.0390 0.1821 1018.3958 0.136787 -347.530888 -347.523046 -347.522102 -347.563041 30.827 -1824.643060 -1834.833178 -1844.316094 -1709.191444 35096 gdb_35097 N#CC1C=CC=CC=C1 2.28709 1.648070 1.495840 4.0041 82.06 -0.2380 -0.0544 0.1837 983.0857 0.126556 -363.640152 -363.632696 -363.631752 -363.672073 28.705 -1744.603032 -1754.146189 -1763.036109 -1635.383208 35097 gdb_35098 C#CC1C=CCC11CC1 2.26591 1.736720 1.115100 0.6859 86.06 -0.2427 0.0194 0.2621 1120.7951 0.158889 -348.716415 -348.708093 -348.707149 -348.749593 32.744 -1940.720302 -1952.386322 -1963.055230 -1812.540921 35098 gdb_35099 C#CC1C=CCC11CN1 2.29264 1.744510 1.116370 1.0929 82.46 -0.2401 0.0141 0.2542 1099.4073 0.147825 -364.758296 -364.750146 -364.749202 -364.791444 31.757 -1818.396835 -1829.281606 -1839.357518 -1696.576003 35099 gdb_35100 C#CC1C=CCC11CO1 2.23070 1.741610 1.151240 1.4828 78.74 -0.2494 0.0117 0.2611 1079.7895 0.134866 -384.642187 -384.634083 -384.633139 -384.675318 31.141 -1757.808331 -1767.833415 -1777.316331 -1642.714396 35100 gdb_35101 C#CC1N=CNC11CC1 2.30543 1.812160 1.152930 2.9766 78.66 -0.2201 0.0207 0.2408 1061.9023 0.136113 -380.823764 -380.815725 -380.814780 -380.856463 31.288 -1710.874423 -1720.939667 -1730.421956 -1595.149213 35101 gdb_35102 C#CC1N=COC11CC1 2.34788 1.793250 1.177340 1.8282 74.52 -0.2470 0.0121 0.2591 1040.8628 0.123668 -400.705205 -400.697316 -400.696372 -400.738093 30.069 -1648.748522 -1658.019340 -1666.909260 -1539.879476 35102 gdb_35103 N#CC1C=CCC11CC1 2.16543 1.770490 1.153510 4.1266 80.67 -0.2629 0.0008 0.2637 1090.7889 0.148759 -364.825370 -364.817394 -364.816450 -364.858648 30.561 -1860.486374 -1871.480332 -1881.556244 -1738.747118 35103 gdb_35104 N#CC1C=CCC11CN1 2.19376 1.776290 1.154510 2.8363 77.31 -0.2588 -0.0036 0.2552 1069.2230 0.137540 -380.866486 -380.858673 -380.857728 -380.899644 29.650 -1737.682863 -1747.889924 -1757.372212 -1622.245679 35104 gdb_35105 N#CC1C=CCC11CO1 2.22865 1.767650 1.159160 3.2097 73.57 -0.2730 -0.0069 0.2661 1052.4290 0.124628 -400.750284 -400.742556 -400.741612 -400.783206 29.013 -1677.036000 -1686.407847 -1695.297767 -1568.188289 35105 gdb_35106 N#CC1N=CNC11CC1 2.28855 1.846600 1.167020 5.4490 73.44 -0.2366 0.0023 0.2389 1033.4433 0.125830 -396.931410 -396.923701 -396.922757 -396.964033 29.234 -1629.819086 -1639.202228 -1648.092148 -1520.423559 35106 gdb_35107 N#CC1N=COC11CC1 2.34853 1.820290 1.187750 4.2393 69.40 -0.2658 -0.0076 0.2582 1013.1091 0.113417 -416.811566 -416.804052 -416.803108 -416.844182 27.962 -1566.886835 -1575.503789 -1583.800713 -1464.224481 35107 gdb_35108 C#CC1C=CCC2CC12 3.12174 1.376960 1.079560 0.9226 86.13 -0.2448 0.0200 0.2648 1147.0669 0.160264 -348.721104 -348.713084 -348.712140 -348.753622 31.898 -1943.662692 -1955.518219 -1966.187127 -1815.069155 35108 gdb_35109 C#CC1C=CCC2CN12 3.23547 1.426890 1.117910 1.6434 82.70 -0.2276 0.0127 0.2403 1102.1426 0.148152 -364.752997 -364.745083 -364.744139 -364.785471 31.115 -1815.071665 -1826.104528 -1836.180440 -1692.827892 35109 gdb_35110 C#CC1C=CCC2NC12 3.17173 1.395940 1.089830 1.9321 82.97 -0.2388 0.0231 0.2619 1123.9594 0.148955 -364.763053 -364.755196 -364.754252 -364.795414 31.012 -1821.381896 -1832.450527 -1842.526439 -1699.067214 35110 gdb_35111 C#CC1C=CCC2OC12 3.21594 1.410930 1.102780 2.0872 79.25 -0.2516 0.0146 0.2662 1100.7434 0.136080 -384.647197 -384.639410 -384.638465 -384.679607 30.255 -1760.952151 -1771.176155 -1780.658444 -1645.405782 35111 gdb_35112 C#CC1N=COC2CC12 3.19117 1.479080 1.150390 2.1994 74.22 -0.2550 0.0160 0.2710 1046.5699 0.124868 -400.700617 -400.693044 -400.692099 -400.732941 29.241 -1645.869511 -1655.338622 -1664.227914 -1536.646549 35112 gdb_35113 N#CC1C=CCC2CC12 3.11450 1.390750 1.085980 4.4244 80.68 -0.2627 0.0025 0.2652 1118.0324 0.150090 -364.830129 -364.822485 -364.821541 -364.862459 29.768 -1863.472689 -1874.674980 -1884.750892 -1741.138555 35113 gdb_35114 N#CC1C=CCC2CN12 3.23781 1.438030 1.123180 4.7781 77.29 -0.2466 -0.0053 0.2413 1074.7133 0.137890 -380.860563 -380.853008 -380.852064 -380.892873 29.048 -1733.966127 -1744.335085 -1753.818002 -1617.996816 35114 gdb_35115 N#CC1C=CCC2NC12 3.16206 1.413410 1.098870 5.0940 77.52 -0.2551 0.0052 0.2603 1093.5241 0.138760 -380.871926 -380.864443 -380.863499 -380.904117 28.887 -1741.096512 -1751.510651 -1760.993567 -1625.052527 35115 gdb_35116 N#CC1C=CCC2OC12 3.21387 1.423820 1.108610 5.3620 73.84 -0.2709 -0.0039 0.2670 1072.7022 0.125847 -400.754690 -400.747273 -400.746329 -400.786925 28.158 -1679.800805 -1689.367807 -1698.257727 -1570.521995 35116 gdb_35117 N#CC1C=CCN2CC12 3.22345 1.409720 1.107530 3.5668 77.47 -0.2434 -0.0057 0.2377 1084.1331 0.138110 -380.861818 -380.854275 -380.853330 -380.894138 28.954 -1734.753651 -1745.130139 -1754.612428 -1618.790615 35117 gdb_35118 N#CC1N=COC2CC12 3.19256 1.494620 1.158720 4.6878 69.01 -0.2743 -0.0032 0.2711 1018.1249 0.114620 -416.808120 -416.800915 -416.799971 -416.840255 27.144 -1564.724439 -1573.535293 -1581.832217 -1461.760253 35118 gdb_35119 C#CC1C=CCCC=C1 2.83904 1.266770 1.010050 0.8044 89.16 -0.2435 0.0099 0.2534 1229.8651 0.159897 -348.721719 -348.713184 -348.712239 -348.755472 32.797 -1944.048610 -1955.580970 -1966.249251 -1816.230047 35119 gdb_35120 C#CC1C=CCOC=N1 2.50009 1.532070 1.342720 2.1323 75.65 -0.2456 -0.0168 0.2288 1019.7759 0.124654 -400.699999 -400.691998 -400.691054 -400.732678 30.174 -1645.481710 -1654.682247 -1663.572167 -1536.481514 35120 gdb_35121 N#CC1C=CCCC=C1 2.42983 1.443760 1.226680 4.0909 82.18 -0.2591 -0.0064 0.2527 1103.5149 0.149698 -364.830711 -364.822616 -364.821672 -364.863860 30.686 -1863.837899 -1874.757184 -1884.833096 -1742.017695 35121 gdb_35122 N#CC1C=CCNC=N1 2.31933 1.631530 1.443350 4.9641 74.08 -0.2359 -0.0189 0.2170 987.0237 0.126800 -396.934140 -396.926105 -396.925161 -396.966902 29.633 -1631.532185 -1640.710759 -1649.600679 -1522.223882 35122 gdb_35123 N#CC1C=CCOC=N1 2.49197 1.565400 1.368590 3.8729 70.38 -0.2651 -0.0358 0.2294 987.6681 0.114392 -416.807283 -416.799650 -416.798706 -416.839790 28.065 -1564.199214 -1572.741494 -1581.038418 -1461.468461 35123 gdb_35124 C#CC1CC(C1)C1CC1 6.03895 0.753570 0.713930 0.8569 90.47 -0.2527 0.0516 0.3043 1615.7543 0.181939 -349.897750 -349.888639 -349.887695 -349.932113 34.823 -2054.167027 -2067.115047 -2078.969947 -1913.360282 35124 gdb_35125 C#CC1CC(C1)C1CO1 5.20718 0.842270 0.820750 1.4298 81.77 -0.2560 0.0514 0.3074 1428.9828 0.158358 -385.820882 -385.812167 -385.811223 -385.854800 32.801 -1869.598432 -1881.017213 -1891.686121 -1741.627384 35125 gdb_35126 C#CC1CC(C1)N1CC1 4.43777 0.834600 0.826770 0.9961 86.64 -0.2333 0.0525 0.2858 1472.1065 0.170107 -365.933730 -365.924845 -365.923901 -365.967864 33.785 -1928.140629 -1940.341287 -1951.603191 -1793.567559 35126 gdb_35127 C#CC1CC(O1)C1CC1 5.53371 0.799240 0.766120 1.7940 83.22 -0.2505 0.0261 0.2766 1519.8759 0.158156 -385.821108 -385.812264 -385.811320 -385.855557 33.040 -1869.740249 -1881.078082 -1891.746990 -1742.102408 35127 gdb_35128 C#CC1CC(O1)C1CN1 5.30972 0.893940 0.858410 1.8504 78.47 -0.2442 0.0148 0.2590 1366.1051 0.147246 -401.862007 -401.853397 -401.852453 -401.896144 31.822 -1746.800568 -1757.396058 -1767.471970 -1625.344319 35128 gdb_35129 C#CC1CC(O1)C1CO1 5.09601 0.928940 0.897020 1.6484 75.03 -0.2546 0.0182 0.2729 1310.9453 0.134426 -421.743396 -421.734958 -421.734014 -421.777204 31.042 -1684.642037 -1694.456905 -1703.939821 -1569.716901 35129 gdb_35130 N#CC1CC(C1)C1CC1 4.33093 0.797300 0.792420 4.2741 84.29 -0.2816 0.0343 0.3159 1516.9479 0.171836 -366.007078 -365.998386 -365.997442 -366.041241 32.603 -1974.167159 -1986.488926 -1997.750830 -1839.612287 35130 gdb_35131 N#CC1CC(C1)C1CO1 5.26465 0.843280 0.820970 3.3988 76.34 -0.2799 0.0314 0.3114 1398.4890 0.148123 -401.929610 -401.921252 -401.920307 -401.963417 30.667 -1789.222059 -1799.975681 -1810.050966 -1667.558732 35131 gdb_35132 N#CC1CC(C1)N1CC1 4.54202 0.834000 0.822410 3.7270 81.37 -0.2462 0.0334 0.2796 1445.3352 0.160007 -382.042606 -382.034112 -382.033168 -382.076542 31.598 -1847.857128 -1859.413961 -1870.082869 -1719.537185 35132 gdb_35133 N#CC1CC(N1)C1CC1 4.52675 0.816310 0.804550 3.3963 81.15 -0.2515 0.0181 0.2696 1477.5112 0.160558 -382.047948 -382.039397 -382.038452 -382.081897 31.898 -1851.209281 -1862.730346 -1873.398627 -1722.897496 35133 gdb_35134 N#CC1CC(N1)C1CN1 5.20519 0.875090 0.845760 1.4546 76.75 -0.2488 0.0074 0.2562 1368.3028 0.149788 -398.088914 -398.080626 -398.079682 -398.122493 30.607 -1728.311643 -1739.108563 -1749.184475 -1606.145054 35134 gdb_35135 N#CC1CC(N1)C1CO1 5.48871 0.877640 0.846800 2.7153 73.33 -0.2576 0.0109 0.2686 1345.1537 0.136847 -417.968455 -417.960229 -417.959285 -418.002164 29.910 -1664.993475 -1674.940748 -1684.423664 -1549.646026 35135 gdb_35136 N#CC1CC(O1)C1CC1 5.45781 0.803090 0.771190 4.6494 77.80 -0.2748 0.0047 0.2795 1484.9914 0.147867 -401.927298 -401.918815 -401.917871 -401.961502 30.999 -1787.771258 -1798.446442 -1808.522354 -1666.357052 35136 gdb_35137 N#CC1CC(O1)C1CN1 5.32583 0.894820 0.859500 2.6361 73.03 -0.2566 -0.0070 0.2496 1336.6616 0.136908 -417.966891 -417.958638 -417.957694 -418.000747 29.808 -1664.012051 -1673.942381 -1683.425297 -1548.756845 35137 gdb_35138 N#CC1CC(O1)C1CO1 5.13913 0.931040 0.898670 4.1980 69.49 -0.2759 -0.0042 0.2718 1280.1988 0.124101 -437.848688 -437.840597 -437.839653 -437.882349 29.016 -1602.109543 -1611.252977 -1620.142897 -1493.469537 35138 gdb_35139 N#CC1CN(C1)C1CC1 4.36153 0.843190 0.841880 4.5046 82.03 -0.2336 0.0302 0.2638 1438.7348 0.159917 -382.042926 -382.034373 -382.033429 -382.076920 31.641 -1848.057931 -1859.577741 -1870.246649 -1719.774383 35139 gdb_35140 C#CC1CC(C=C1)C#C 4.42684 0.953140 0.873720 0.2969 86.38 -0.2499 0.0066 0.2565 1328.2369 0.134662 -347.493907 -347.485275 -347.484331 -347.527448 32.885 -1801.437149 -1811.131536 -1820.614452 -1686.856516 35140 gdb_35141 C#CC1CC(C=C1)C#N 4.49508 0.953720 0.872030 3.6065 80.85 -0.2685 -0.0118 0.2568 1301.7910 0.124514 -363.602068 -363.593820 -363.592876 -363.635411 30.712 -1720.704979 -1729.751149 -1738.641069 -1612.377473 35141 gdb_35142 C#CC1NC(C=C1)C#N 4.66882 0.978190 0.886490 2.9556 77.64 -0.2526 -0.0157 0.2369 1266.7573 0.112691 -379.636931 -379.628726 -379.627782 -379.670205 30.331 -1593.977654 -1602.161626 -1610.458550 -1491.984224 35142 gdb_35143 C#CC1OC(C=C1)C#C 4.93226 0.987650 0.889540 1.7755 79.74 -0.2589 -0.0030 0.2559 1271.6070 0.110087 -383.408688 -383.400227 -383.399283 -383.442425 31.409 -1611.628227 -1619.652185 -1627.949109 -1510.285524 35143 gdb_35144 C#CC1OC(C=C1)C#N 4.93677 0.992270 0.893400 4.4069 74.16 -0.2796 -0.0227 0.2569 1241.2325 0.099794 -399.514500 -399.506409 -399.505465 -399.547967 29.338 -1529.422038 -1536.788994 -1544.492922 -1434.287281 35144 gdb_35145 N#CC1CC(C=C1)C#N 4.52189 0.954960 0.872920 2.1453 75.28 -0.2944 -0.0298 0.2646 1272.8296 0.114238 -379.708590 -379.700695 -379.699751 -379.741824 28.626 -1638.944321 -1647.322822 -1655.619746 -1536.925791 35145 gdb_35146 N#CC1NC(C=C1)C#N 4.75659 0.976770 0.884860 2.0303 72.05 -0.2732 -0.0343 0.2389 1239.9189 0.102353 -395.742824 -395.734954 -395.734010 -395.775965 28.324 -1511.822293 -1519.327301 -1527.031229 -1416.122778 35146 gdb_35147 N#CC1OC(C=C1)C#N 4.95097 0.996290 0.896700 3.2597 68.65 -0.3025 -0.0428 0.2597 1211.5256 0.089445 -415.618315 -415.610578 -415.609634 -415.651547 27.323 -1445.962714 -1452.662627 -1459.773559 -1357.057866 35147 gdb_35148 C#CC1(CC1C#N)C#C 2.49622 1.323630 1.027150 3.7199 80.38 -0.2609 -0.0122 0.2487 1153.6845 0.097960 -362.338476 -362.329631 -362.328686 -362.371943 32.646 -1555.641247 -1562.535688 -1570.238989 -1460.762513 35148 gdb_35149 C#CC1(CC1C#N)C#N 2.49137 1.336640 1.031210 2.5123 74.62 -0.2873 -0.0325 0.2548 1126.9649 0.087673 -378.441691 -378.433207 -378.432263 -378.475000 30.505 -1471.805417 -1478.037209 -1485.148141 -1383.204911 35149 gdb_35150 C#CC1(NC1C#N)C#C 2.54078 1.329870 1.014690 4.4390 77.25 -0.2685 -0.0250 0.2435 1141.9435 0.086398 -378.372802 -378.364105 -378.363161 -378.406201 31.746 -1428.576949 -1434.675082 -1441.786014 -1340.032919 35150 gdb_35151 C#CC1(NC1C#N)C#N 2.52585 1.343730 1.019490 1.2752 71.63 -0.2952 -0.0466 0.2486 1115.6535 0.075989 -394.473927 -394.465577 -394.464632 -394.507177 29.681 -1343.429626 -1348.856323 -1355.373632 -1261.169471 35151 gdb_35152 C#CC1(OC1C#N)C#C 2.63503 1.329680 1.011430 3.5967 73.48 -0.2844 -0.0399 0.2444 1126.3714 0.073451 -398.250545 -398.241930 -398.240986 -398.283923 31.011 -1364.130520 -1369.391555 -1375.909491 -1282.310876 35152 gdb_35153 C#CC1(OC1C#N)C#N 2.62093 1.341720 1.014520 1.0194 67.83 -0.3098 -0.0629 0.2468 1101.2554 0.063056 -414.350003 -414.341730 -414.340785 -414.383232 28.968 -1277.937139 -1282.523602 -1288.447914 -1202.401370 35153 gdb_35154 C#CC1CC1(C#C)C#C 2.47878 1.313810 1.019850 0.6847 86.28 -0.2386 0.0067 0.2452 1182.9341 0.108155 -346.232969 -346.223732 -346.222788 -346.266607 34.880 -1638.038826 -1645.576464 -1653.873388 -1536.890023 35154 gdb_35155 C#CC1CC1(C#C)C#N 2.47181 1.326880 1.024330 3.9051 80.35 -0.2633 -0.0127 0.2506 1155.7976 0.097978 -362.338374 -362.329524 -362.328580 -362.371847 32.628 -1555.577241 -1562.468545 -1570.172473 -1460.702273 35155 gdb_35156 C#CC1CC1(C#N)C#N 2.53848 1.326150 1.034990 4.6081 75.25 -0.2868 -0.0331 0.2537 1128.7257 0.087669 -378.440577 -378.432089 -378.431145 -378.473883 30.506 -1471.106372 -1477.335654 -1484.446586 -1382.503983 35156 gdb_35157 C#CC1NC1(C#C)C#C 2.52535 1.321080 1.009250 1.4107 83.09 -0.2449 -0.0053 0.2396 1169.9395 0.096742 -362.268851 -362.259794 -362.258849 -362.302401 33.860 -1511.950933 -1518.712342 -1526.415643 -1417.124282 35157 gdb_35158 C#CC1NC1(C#C)C#N 2.50853 1.334950 1.014400 2.8017 77.33 -0.2695 -0.0261 0.2434 1143.2707 0.086424 -378.372319 -378.363628 -378.362684 -378.405719 31.695 -1428.273862 -1434.375760 -1441.486692 -1339.730460 35158 gdb_35159 C#CC1NC1(C#N)C#N 2.57179 1.333790 1.024390 4.1728 72.27 -0.2932 -0.0478 0.2454 1116.9427 0.076010 -394.472780 -394.464431 -394.463487 -394.506018 29.660 -1342.709873 -1348.137198 -1354.655134 -1260.442188 35159 gdb_35160 C#CC1OC1(C#C)C#C 2.61777 1.319510 1.004570 1.7309 79.10 -0.2585 -0.0195 0.2390 1155.3359 0.083835 -382.148461 -382.139495 -382.138551 -382.181994 33.081 -1448.676063 -1454.606023 -1461.716955 -1360.576309 35160 gdb_35161 C#CC1OC1(C#C)C#N 2.60288 1.331540 1.007980 4.1069 73.35 -0.2822 -0.0414 0.2408 1129.7747 0.073518 -398.250500 -398.241890 -398.240946 -398.283888 30.953 -1364.102282 -1369.366455 -1375.884391 -1282.288914 35161 gdb_35162 C#CC1OC1(C#N)C#N 2.68054 1.329880 1.018280 4.1009 68.42 -0.3067 -0.0647 0.2420 1102.9703 0.063047 -414.348862 -414.340583 -414.339639 -414.382092 28.968 -1277.221151 -1281.803849 -1287.728789 -1201.686010 35162 gdb_35163 N#CC1CC1(C#N)C#N 2.53214 1.331600 1.035530 4.5266 69.58 -0.3280 -0.0540 0.2741 1106.3395 0.077238 -394.540386 -394.532237 -394.531293 -394.573527 28.518 -1385.133246 -1390.686073 -1397.204009 -1302.804693 35163 gdb_35164 N#CC1NC1(C#N)C#N 2.56689 1.337850 1.023480 4.3495 66.56 -0.3303 -0.0694 0.2609 1095.4521 0.065466 -410.570809 -410.562779 -410.561835 -410.603890 27.769 -1255.619781 -1260.358102 -1266.283042 -1179.630951 35164 gdb_35165 N#CC1OC1(C#N)C#N 2.67629 1.335450 1.019180 2.7749 62.90 -0.3517 -0.0875 0.2641 1080.4179 0.052479 -430.444462 -430.436498 -430.435554 -430.477527 27.102 -1188.606840 -1192.498023 -1197.829967 -1119.345534 35165 gdb_35166 C#CC1CC11C2CC1C2 3.47023 1.259180 1.104970 0.9763 87.35 -0.2362 0.0515 0.2876 1154.4034 0.159116 -348.649764 -348.641912 -348.640967 -348.681982 31.694 -1898.896200 -1910.857149 -1921.525429 -1770.114410 35166 gdb_35167 C#CC1CC11C2CC1O2 3.55786 1.244320 1.090090 1.2600 79.67 -0.2327 0.0431 0.2757 1127.4121 0.134396 -384.557956 -384.550178 -384.549234 -384.590238 30.692 -1704.952621 -1715.182272 -1724.665188 -1589.325930 35167 gdb_35168 C#CC1CC11C2CN1C2 3.64075 1.263770 1.116670 1.4324 83.69 -0.2385 0.0459 0.2844 1127.3765 0.147388 -364.675838 -364.668106 -364.667162 -364.707961 30.917 -1766.653698 -1777.800768 -1787.876680 -1644.189669 35168 gdb_35169 C#CC1NC11C2CC1C2 3.66258 1.228660 1.092560 1.8180 83.78 -0.2393 0.0349 0.2742 1148.3067 0.147784 -364.690913 -364.683232 -364.682288 -364.723008 30.809 -1776.113396 -1787.292469 -1797.368381 -1653.631797 35169 gdb_35170 C#CC1NC11C2CC1O2 3.78369 1.208750 1.074150 2.4504 76.32 -0.2385 0.0272 0.2657 1124.2811 0.122988 -400.597752 -400.590155 -400.589211 -400.629887 29.811 -1581.320797 -1590.774848 -1599.664768 -1471.979237 35170 gdb_35171 C#CC1OC11C2CC1C2 3.80301 1.219600 1.099890 1.8115 79.80 -0.2555 0.0174 0.2729 1132.3327 0.135144 -384.575687 -384.568104 -384.567160 -384.607744 30.033 -1716.078983 -1726.430999 -1735.913915 -1600.311102 35171 gdb_35172 C#CC1OC11C2CC1O2 3.91301 1.205110 1.085220 3.0510 72.43 -0.2469 0.0078 0.2547 1106.1821 0.110325 -420.480776 -420.473284 -420.472340 -420.512856 29.019 -1520.188243 -1528.819629 -1537.116553 -1417.549734 35172 gdb_35173 N#CC1CC11C2CC1C2 3.50361 1.263600 1.111030 4.3892 81.84 -0.2783 0.0321 0.3103 1126.0054 0.149020 -364.758525 -364.751077 -364.750132 -364.790548 29.449 -1818.540535 -1829.865817 -1839.941102 -1696.013755 35173 gdb_35174 N#CC1CC11C2CC1O2 3.59653 1.246160 1.094500 3.2621 74.38 -0.2527 0.0229 0.2757 1100.2597 0.124240 -400.665579 -400.658201 -400.657257 -400.697651 28.481 -1623.882850 -1633.474325 -1642.364245 -1514.501757 35174 gdb_35175 N#CC1CC11C2CN1C2 3.67572 1.267430 1.122040 3.4410 78.25 -0.2533 0.0260 0.2793 1099.4731 0.137233 -380.783770 -380.776435 -380.775490 -380.815696 28.710 -1685.777828 -1696.284839 -1705.767127 -1569.567554 35175 gdb_35176 N#CC1NC11C2CC1C2 3.69951 1.230930 1.097090 5.0509 78.30 -0.2676 0.0141 0.2818 1120.8417 0.137571 -380.797809 -380.790510 -380.789566 -380.829714 28.666 -1694.587427 -1705.117028 -1714.599944 -1578.363975 35176 gdb_35177 N#CC1NC11C2CC1N2 3.76917 1.214450 1.083590 4.3211 75.06 -0.2515 0.0070 0.2586 1109.5978 0.126042 -396.829475 -396.822234 -396.821290 -396.861400 28.042 -1565.853956 -1575.530772 -1584.420692 -1456.020428 35177 gdb_35178 N#CC1NC11C2CC1O2 3.82357 1.209910 1.077820 4.2794 71.04 -0.2585 0.0056 0.2641 1097.3710 0.112706 -416.703513 -416.696290 -416.695346 -416.735454 27.704 -1499.082605 -1507.882164 -1516.179088 -1395.996682 35178 gdb_35179 N#CC1OC11C2CC1C2 3.82520 1.226030 1.106550 4.1550 74.40 -0.2873 -0.0051 0.2822 1103.5052 0.124870 -400.680259 -400.673047 -400.672103 -400.712129 27.937 -1633.094683 -1642.790324 -1651.680244 -1523.586832 35179 gdb_35180 N#CC1OC11C2CC1N2 3.91125 1.207900 1.092270 3.1929 71.37 -0.2594 -0.0123 0.2470 1093.0757 0.113316 -416.711611 -416.704461 -416.703517 -416.743490 27.308 -1504.164173 -1513.009540 -1521.306464 -1401.039344 35180 gdb_35181 N#CC1OC11C2CC1O2 3.94088 1.209750 1.090530 3.6711 67.24 -0.2655 -0.0156 0.2499 1078.3354 0.099980 -436.584030 -436.576905 -436.575960 -436.615914 26.946 -1436.376886 -1444.349388 -1452.052688 -1339.992759 35181 gdb_35182 C#CC1CC11CC2CC12 3.30639 1.195480 1.093000 1.1956 86.67 -0.2283 0.0519 0.2803 1183.5377 0.158568 -348.676116 -348.667926 -348.666982 -348.708734 32.632 -1915.432317 -1927.181168 -1937.850076 -1786.901531 35182 gdb_35183 C#CC1CC11CC2NC12 3.37624 1.194010 1.092250 2.4492 83.40 -0.2226 0.0523 0.2749 1165.4932 0.147081 -364.711997 -364.703937 -364.702993 -364.744535 31.876 -1789.343796 -1800.285043 -1810.360955 -1667.140183 35183 gdb_35184 C#CC1CC11CC2OC12 3.40688 1.198180 1.093790 2.1576 79.20 -0.2383 0.0467 0.2850 1145.1015 0.134318 -384.595559 -384.587596 -384.586651 -384.628077 31.106 -1728.548842 -1738.662404 -1748.144693 -1613.070243 35184 gdb_35185 C#CC1CC11CN2CC12 3.40271 1.197780 1.084330 1.1431 82.78 -0.2255 0.0432 0.2686 1164.2740 0.146999 -364.712175 -364.704127 -364.703183 -364.744743 31.651 -1789.455493 -1800.404270 -1810.480182 -1667.270705 35185 gdb_35186 C#CC1CC11OC2CC12 3.45996 1.240550 1.117520 2.2636 79.80 -0.2296 0.0486 0.2781 1131.8582 0.134109 -384.589086 -384.581145 -384.580201 -384.621499 31.271 -1724.486976 -1734.614344 -1744.097260 -1608.942489 35186 gdb_35187 C#CC1NC11CC2CC12 3.51991 1.157750 1.074560 2.0049 83.28 -0.2301 0.0380 0.2681 1181.5770 0.147201 -364.716243 -364.708226 -364.707282 -364.748758 31.732 -1792.008199 -1802.976429 -1813.052341 -1669.790154 35187 gdb_35188 C#CC1NC11CC2NC12 3.58258 1.159170 1.075710 2.7138 79.98 -0.2299 0.0383 0.2682 1161.9948 0.135630 -380.751525 -380.743623 -380.742679 -380.783977 31.020 -1665.543800 -1675.695014 -1685.177930 -1549.663596 35188 gdb_35189 C#CC1NC11CC2OC12 3.61523 1.162910 1.077530 1.5426 75.82 -0.2442 0.0322 0.2764 1141.4207 0.122855 -400.634500 -400.626697 -400.625752 -400.666930 30.248 -1604.380498 -1613.705282 -1622.594574 -1495.224053 35189 gdb_35190 C#CC1NC11CN2CC12 3.63503 1.157130 1.065550 2.0966 79.53 -0.2271 0.0292 0.2563 1163.3876 0.135589 -380.751583 -380.743709 -380.742765 -380.784026 30.770 -1665.580196 -1675.748979 -1685.231895 -1549.694344 35190 gdb_35191 C#CC1OC11CC2CC12 3.73016 1.141030 1.069980 1.8704 79.40 -0.2477 0.0216 0.2693 1170.6215 0.134414 -384.600208 -384.592288 -384.591344 -384.632667 30.994 -1731.466131 -1741.606676 -1751.089592 -1615.950509 35191 gdb_35192 C#CC1OC11CC2NC12 3.79072 1.144250 1.072300 1.8671 75.98 -0.2364 0.0212 0.2576 1149.8254 0.122870 -400.635405 -400.627596 -400.626652 -400.667814 30.284 -1604.948394 -1614.269413 -1623.159333 -1495.778771 35192 gdb_35193 C#CC1OC11CC2OC12 3.82299 1.148420 1.074330 0.7510 71.83 -0.2556 0.0146 0.2701 1128.9621 0.110086 -420.517653 -420.509938 -420.508994 -420.550050 29.510 -1543.328893 -1551.820344 -1560.117268 -1440.889303 35193 gdb_35194 C#CC1OC11CN2CC12 3.84971 1.142510 1.062720 2.2570 75.69 -0.2393 0.0127 0.2520 1151.3025 0.122783 -400.634887 -400.627108 -400.626164 -400.667279 30.036 -1604.623344 -1613.963188 -1622.853108 -1495.443053 35194 gdb_35195 N#CC1CC11CC2CC12 3.33699 1.199230 1.099630 4.5895 81.18 -0.2587 0.0326 0.2913 1154.9199 0.148466 -364.784845 -364.777053 -364.776109 -364.817292 30.388 -1835.056572 -1846.165991 -1856.241903 -1712.795856 35195 gdb_35196 N#CC1CC11CC2CN12 3.39439 1.233340 1.142180 3.2577 77.41 -0.2534 0.0272 0.2805 1109.9226 0.136738 -380.823547 -380.815910 -380.814966 -380.855799 29.536 -1710.738254 -1721.055757 -1730.538673 -1594.732547 35196 gdb_35197 N#CC1CC11CC2NC12 3.40042 1.200940 1.101520 5.7676 77.89 -0.2411 0.0330 0.2740 1135.1217 0.136958 -380.820533 -380.812868 -380.811923 -380.852901 29.645 -1708.846942 -1719.146874 -1728.629163 -1592.914026 35197 gdb_35198 N#CC1CC11CC2OC12 3.43601 1.204070 1.102510 4.8979 73.75 -0.2671 0.0266 0.2937 1115.3205 0.124169 -400.703334 -400.695761 -400.694816 -400.735681 28.891 -1647.574453 -1657.043564 -1665.932856 -1538.365924 35198 gdb_35199 N#CC1CC11CN2CC12 3.44286 1.197810 1.088790 3.6549 77.43 -0.2452 0.0233 0.2686 1137.5142 0.136846 -380.819840 -380.812184 -380.811240 -380.852227 29.447 -1708.412078 -1718.717658 -1728.200574 -1592.491085 35199 gdb_35200 N#CC1CC11OC2CC12 3.48608 1.248160 1.125870 5.7351 74.37 -0.2509 0.0288 0.2797 1102.2865 0.123941 -400.696941 -400.689400 -400.688456 -400.729150 29.062 -1643.562788 -1653.051979 -1661.941899 -1534.267663 35200 gdb_35201 N#CC1NC11CC2CC12 3.56277 1.157540 1.078220 5.2848 77.85 -0.2560 0.0173 0.2733 1154.7779 0.136963 -380.823281 -380.815640 -380.814696 -380.855616 29.599 -1710.571336 -1720.886329 -1730.369245 -1594.617713 35201 gdb_35202 N#CC1NC11CC2NC12 3.61525 1.162610 1.082340 6.2546 74.50 -0.2487 0.0175 0.2662 1133.1699 0.125369 -396.858283 -396.850754 -396.849810 -396.890562 28.898 -1583.931235 -1593.427329 -1602.317249 -1474.319845 35202 gdb_35203 N#CC1NC11CC2OC12 3.65288 1.165300 1.083450 5.0379 70.41 -0.2716 0.0109 0.2824 1113.2845 0.112571 -416.740467 -416.733031 -416.732087 -416.772723 28.142 -1522.271573 -1530.937472 -1539.234396 -1419.383315 35203 gdb_35204 N#CC1NC11CN2CC12 3.68338 1.155220 1.068190 4.4386 74.23 -0.2470 0.0080 0.2550 1137.5418 0.125306 -396.857546 -396.850044 -396.849100 -396.889797 28.669 -1583.468761 -1592.981797 -1601.871717 -1473.839801 35204 gdb_35205 N#CC1OC11CC2CC12 3.76517 1.144430 1.074710 4.3997 74.09 -0.2748 -0.0010 0.2738 1142.5931 0.124119 -400.705077 -400.697524 -400.696580 -400.737360 28.900 -1648.668201 -1658.149862 -1667.039782 -1539.419512 35205 gdb_35206 N#CC1OC11CC2NC12 3.81910 1.149690 1.078970 5.1668 70.65 -0.2533 -0.0016 0.2516 1120.5852 0.112550 -416.739944 -416.732499 -416.731555 -416.772179 28.198 -1521.943386 -1530.603638 -1538.900562 -1419.041950 35206 gdb_35207 N#CC1OC11CC2OC12 3.85545 1.153070 1.080440 3.7490 66.55 -0.2774 -0.0089 0.2685 1100.3263 0.099740 -436.621359 -436.614005 -436.613061 -436.653582 27.441 -1459.801170 -1467.629972 -1475.333900 -1363.629768 35207 gdb_35208 N#CC1OC11CN2CC12 3.89520 1.143320 1.065980 3.4766 70.53 -0.2579 -0.0106 0.2473 1124.6763 0.112420 -416.738604 -416.731179 -416.730235 -416.770835 27.984 -1521.102524 -1529.775326 -1538.072250 -1418.198578 35208 gdb_35209 C#CC1CC11CC=CC1 3.17305 1.218590 1.039330 0.7988 87.42 -0.2351 0.0283 0.2635 1203.5927 0.159044 -348.722142 -348.713816 -348.712871 -348.755360 32.593 -1944.314046 -1955.977556 -1966.645836 -1816.159766 35209 gdb_35210 C#CC1CC11CN=CO1 3.47332 1.241980 1.063610 1.4895 75.82 -0.2387 0.0151 0.2538 1127.2075 0.123930 -400.711940 -400.704059 -400.703115 -400.744626 29.932 -1652.974795 -1662.250633 -1671.140553 -1543.978992 35210 gdb_35211 C#CC1NC11CC=CC1 3.43623 1.179750 1.016090 1.6888 83.80 -0.2379 0.0239 0.2618 1201.5686 0.147550 -364.762639 -364.754418 -364.753474 -364.796104 31.754 -1821.122107 -1831.962325 -1842.038237 -1699.500195 35211 gdb_35212 C#CC1OC11CC=CC1 3.76304 1.156130 0.999390 1.7395 79.90 -0.2467 0.0194 0.2661 1194.3424 0.134635 -384.647114 -384.638974 -384.638030 -384.680343 31.114 -1760.900068 -1770.902562 -1780.385478 -1645.867628 35212 gdb_35213 N#CC1CC11CC=CC1 3.17575 1.232630 1.051250 4.2392 81.70 -0.2498 0.0167 0.2665 1170.6276 0.148918 -364.830466 -364.822529 -364.821584 -364.863488 30.391 -1863.684160 -1874.702590 -1884.777875 -1741.784261 35213 gdb_35214 N#CC1CC11CN=CO1 3.49885 1.246920 1.070700 3.8916 70.42 -0.2597 -0.0006 0.2591 1098.7139 0.113664 -416.818174 -416.810665 -416.809721 -416.850702 27.797 -1571.033415 -1579.653506 -1587.950430 -1468.315839 35214 gdb_35215 N#CC1NC11CC=CC1 3.52104 1.174370 1.015050 4.8683 78.20 -0.2543 0.0123 0.2666 1176.8465 0.137216 -380.869317 -380.861411 -380.860467 -380.903304 29.670 -1739.459341 -1749.608044 -1759.090960 -1624.542362 35215 gdb_35216 N#CC1OC11CC=CC1 3.82989 1.157950 1.002180 3.9837 74.47 -0.2602 -0.0034 0.2568 1166.3986 0.124288 -400.751725 -400.743930 -400.742986 -400.784811 29.073 -1677.940241 -1687.270045 -1696.159965 -1569.195441 35216 gdb_35217 C#CC1CC11CCC=C1 3.16173 1.213070 1.032580 0.7808 89.82 -0.2194 0.0164 0.2358 1212.0002 0.159148 -348.724224 -348.715820 -348.714876 -348.757443 32.757 -1945.620520 -1957.235084 -1967.903992 -1817.466867 35217 gdb_35218 C#CC1CC11COC=N1 3.43088 1.249550 1.063780 1.1150 77.18 -0.2324 0.0085 0.2409 1125.1704 0.124243 -400.714802 -400.706936 -400.705992 -400.747444 29.847 -1654.770726 -1664.055977 -1672.945897 -1545.747312 35218 gdb_35219 C#CC1CC11OCC=C1 3.33668 1.260140 1.075770 2.0779 83.62 -0.2121 0.0049 0.2170 1149.2323 0.134583 -384.640777 -384.632612 -384.631668 -384.673657 31.404 -1756.923544 -1766.910349 -1776.393265 -1641.672103 35219 gdb_35220 C#CC1NC11CCC=C1 3.50228 1.159990 1.001930 1.7352 86.59 -0.2246 0.0074 0.2320 1216.2988 0.147721 -364.765483 -364.757176 -364.756232 -364.799096 31.848 -1822.906742 -1833.692995 -1843.768907 -1701.377702 35220 gdb_35221 C#CC1OC11CCC=C1 3.59514 1.169760 1.005100 2.0426 82.07 -0.2399 0.0005 0.2404 1196.0384 0.134943 -384.649295 -384.641113 -384.640169 -384.682543 31.124 -1762.268665 -1772.244803 -1781.727719 -1647.248148 35221 gdb_35222 N#CC1CC11CCC=C1 3.17135 1.226030 1.043610 4.2018 83.92 -0.2408 0.0006 0.2414 1179.1506 0.149054 -364.832617 -364.824629 -364.823685 -364.865548 30.523 -1865.033932 -1876.020359 -1886.096271 -1743.076930 35222 gdb_35223 N#CC1CC11COC=N1 3.45940 1.255390 1.071700 3.1610 71.57 -0.2541 -0.0082 0.2459 1096.1380 0.114048 -416.821776 -416.814291 -416.813347 -416.854256 27.663 -1573.293702 -1581.928854 -1590.225778 -1470.546006 35223 gdb_35224 N#CC1CC11OCC=C1 3.34545 1.273780 1.087480 5.4635 77.75 -0.2349 -0.0106 0.2242 1117.0026 0.124481 -400.749181 -400.741431 -400.740487 -400.781814 29.178 -1676.343858 -1685.701900 -1694.591820 -1567.314797 35224 gdb_35225 N#CC1NC11CCC=C1 3.49810 1.169150 1.009730 4.9475 80.77 -0.2458 -0.0087 0.2371 1185.7135 0.137420 -380.872234 -380.864278 -380.863334 -380.905861 29.754 -1741.289784 -1751.407112 -1760.890028 -1626.146903 35225 gdb_35226 N#CC1OC11CCC=C1 3.61461 1.177570 1.011400 4.2596 76.45 -0.2618 -0.0174 0.2444 1166.0920 0.124634 -400.754148 -400.746328 -400.745384 -400.787210 29.054 -1679.460695 -1688.774811 -1697.664731 -1570.700835 35226 gdb_35227 C#CC1CC11CCCC1 3.12364 1.156060 0.983320 0.9525 89.49 -0.2368 0.0480 0.2848 1282.1491 0.183028 -349.929621 -349.920893 -349.919949 -349.963624 34.167 -2074.166366 -2087.354723 -2099.209623 -1933.133718 35227 gdb_35228 C#CC1CC11CCCO1 3.06025 1.214700 1.056140 1.3082 82.64 -0.2246 0.0487 0.2733 1203.2999 0.158979 -385.851880 -385.843370 -385.842425 -385.885413 32.721 -1889.049956 -1900.597377 -1911.265657 -1760.837317 35228 gdb_35229 C#CC1CC11CCOC1 3.16796 1.183420 1.004690 0.9773 82.06 -0.2453 0.0418 0.2871 1220.5742 0.159119 -385.846826 -385.838275 -385.837331 -385.880946 32.493 -1885.878526 -1897.400218 -1908.069126 -1758.034234 35229 gdb_35230 C#CC1CC11COCO1 3.17480 1.234620 1.065700 0.6815 75.22 -0.2376 0.0396 0.2772 1152.1228 0.135066 -421.771845 -421.763571 -421.762627 -421.805210 30.997 -1702.494040 -1712.411820 -1721.894736 -1587.290918 35230 gdb_35231 C#CC1NC11CCCC1 3.39231 1.116790 0.961910 1.8909 85.83 -0.2386 0.0367 0.2753 1281.9941 0.171609 -365.970115 -365.961552 -365.960608 -366.003737 33.317 -1950.972544 -1963.375260 -1974.637164 -1816.078189 35231 gdb_35232 C#CC1NC11CCOC1 3.52262 1.120500 0.971360 1.1694 78.39 -0.2452 0.0284 0.2736 1230.7613 0.147653 -401.886332 -401.877958 -401.877014 -401.920065 31.644 -1762.064725 -1772.808306 -1782.884218 -1640.354962 35232 gdb_35233 C#CC1OC11CCCC1 3.56221 1.113300 0.959140 1.8708 82.02 -0.2548 0.0215 0.2764 1266.7563 0.158751 -385.855121 -385.846638 -385.845694 -385.888654 32.649 -1891.083713 -1902.648076 -1913.316984 -1762.871074 35233 gdb_35234 C#CC1OC11CCOC1 3.72022 1.114360 0.966550 2.1220 74.56 -0.2529 0.0131 0.2660 1217.1417 0.134864 -421.770382 -421.762128 -421.761184 -421.803708 30.958 -1701.575995 -1711.506325 -1720.989241 -1586.348400 35234 gdb_35235 N#CC1CC11CCCC1 3.16832 1.157500 0.987030 4.3699 83.79 -0.2781 0.0289 0.3070 1253.4695 0.172983 -366.038254 -366.029922 -366.028978 -366.072109 31.927 -1993.730380 -2006.278050 -2017.539954 -1858.982235 35235 gdb_35236 N#CC1CC11CCCO1 3.08392 1.220430 1.062900 3.7120 77.14 -0.2518 0.0295 0.2813 1173.9565 0.148815 -401.960286 -401.952145 -401.951201 -401.993743 30.532 -1808.471525 -1819.361317 -1829.437229 -1686.588570 35236 gdb_35237 N#CC1CC11CCOC1 3.27597 1.167130 0.999030 2.9632 76.49 -0.2642 0.0226 0.2868 1199.8935 0.149046 -401.954473 -401.946355 -401.945410 -401.988029 30.281 -1804.823816 -1815.728039 -1825.803324 -1683.002983 35237 gdb_35238 N#CC1CC11COCO1 3.23164 1.230690 1.067190 3.1561 69.86 -0.2667 0.0198 0.2865 1126.8662 0.124816 -437.878861 -437.870944 -437.869999 -437.912234 28.846 -1621.043372 -1630.295992 -1639.185285 -1512.222644 35238 gdb_35239 N#CC1NC11CCCC1 3.40270 1.123860 0.967970 5.0717 80.23 -0.2664 0.0157 0.2821 1251.2232 0.161347 -382.077162 -382.068959 -382.068015 -382.110634 31.222 -1869.541329 -1881.280767 -1891.949675 -1740.930222 35239 gdb_35240 N#CC1NC11CCOC1 3.56802 1.121930 0.974460 3.5155 72.97 -0.2640 0.0071 0.2710 1202.5929 0.137387 -417.992351 -417.984350 -417.983406 -418.025808 29.559 -1679.988430 -1690.076892 -1699.559808 -1564.482848 35240 gdb_35241 N#CC1OC11CCCC1 3.59458 1.117990 0.963350 4.2148 76.56 -0.2869 -0.0011 0.2858 1237.1798 0.148401 -401.960159 -401.952005 -401.951060 -401.993770 30.600 -1808.391832 -1819.273465 -1829.348750 -1686.605513 35241 gdb_35242 N#CC1OC11CCOC1 3.75779 1.118640 0.970660 2.6410 69.28 -0.2697 -0.0102 0.2595 1187.9699 0.124532 -437.874275 -437.866378 -437.865433 -437.907433 28.909 -1618.165616 -1627.430786 -1636.320079 -1509.209973 35242 gdb_35243 C#CC1CC1C1CCC1 2.85208 1.067160 0.876240 0.7686 89.51 -0.2390 0.0505 0.2895 1393.8229 0.182136 -349.899854 -349.890810 -349.889865 -349.934191 34.660 -2055.487306 -2068.477369 -2080.331642 -1914.664246 35243 gdb_35244 C#CC1CC1C1CCO1 2.98451 1.223560 1.008830 2.3530 81.76 -0.2359 0.0524 0.2883 1228.8086 0.158278 -385.819908 -385.811049 -385.810104 -385.854364 32.840 -1868.987238 -1880.315658 -1890.983939 -1741.353790 35244 gdb_35245 C#CC1CC1C1COC1 3.01862 1.047780 0.869280 1.7629 81.68 -0.2433 0.0432 0.2865 1351.4412 0.158343 -385.817538 -385.808597 -385.807653 -385.852472 32.810 -1867.500042 -1878.777006 -1889.445914 -1740.166543 35245 gdb_35246 C#CC1CN1C1CCC1 2.90878 1.145370 0.924790 0.8085 86.51 -0.2280 0.0345 0.2625 1317.7750 0.170090 -365.934260 -365.925377 -365.924433 -365.968397 33.785 -1928.473209 -1940.675121 -1951.937026 -1793.902021 35246 gdb_35247 C#CC1CN1C1COC1 3.07133 1.130160 0.920780 2.4343 78.76 -0.2384 0.0257 0.2641 1273.2786 0.146344 -401.850495 -401.841765 -401.840820 -401.884953 31.907 -1739.576685 -1750.096873 -1760.172158 -1618.321866 35247 gdb_35248 C#CC1NC1C1CCC1 2.96610 1.046130 0.868140 1.5707 86.10 -0.2427 0.0381 0.2808 1386.7162 0.170791 -365.938457 -365.929568 -365.928624 -365.972709 33.728 -1931.106864 -1943.305012 -1954.566916 -1796.607840 35248 gdb_35249 C#CC1NC1C1CCO1 2.31260 1.571450 1.151760 1.1104 77.02 -0.2397 0.0312 0.2708 1106.8687 0.147231 -401.856221 -401.847641 -401.846697 -401.890134 31.842 -1743.169801 -1753.784116 -1763.860028 -1621.572990 35249 gdb_35250 C#CC1NC1C1COC1 3.19211 1.022550 0.863580 1.9099 78.28 -0.2452 0.0304 0.2756 1342.5580 0.146981 -401.856024 -401.847220 -401.846276 -401.891102 31.865 -1743.046182 -1753.519935 -1763.595847 -1622.180418 35250 gdb_35251 C#CC1OC1C1CCC1 3.06695 1.032420 0.873010 1.7952 82.26 -0.2579 0.0217 0.2796 1370.3698 0.158016 -385.820876 -385.812081 -385.811137 -385.855068 32.952 -1869.594667 -1880.963248 -1891.632156 -1741.795557 35251 gdb_35252 C#CC1OC1C1CCO1 2.98098 1.343200 1.072480 1.8870 74.61 -0.2469 0.0221 0.2690 1139.8335 0.134202 -421.738777 -421.730234 -421.729290 -421.772736 31.073 -1681.743573 -1691.492553 -1700.975469 -1566.913191 35252 gdb_35253 C#CC1OC1C1COC1 3.32569 1.008600 0.868290 1.7204 74.50 -0.2512 0.0134 0.2646 1326.1692 0.134217 -421.737781 -421.729087 -421.728143 -421.772671 31.082 -1681.118574 -1690.772800 -1700.255716 -1566.872403 35253 gdb_35254 N#CC1CC1C1CCC1 2.89355 1.075420 0.882830 4.0994 84.16 -0.2802 0.0315 0.3118 1361.2127 0.171933 -366.008572 -365.999879 -365.998935 -366.042907 32.480 -1975.104658 -1987.425797 -1998.687701 -1840.657717 35254 gdb_35255 N#CC1CC1C1CCO1 3.01701 1.244040 1.021130 5.6602 76.48 -0.2593 0.0344 0.2937 1193.4100 0.148223 -401.928295 -401.919870 -401.918926 -401.962301 30.627 -1788.396885 -1799.108464 -1809.184376 -1666.858432 35255 gdb_35256 N#CC1CC1C1COC1 3.07467 1.052600 0.875780 3.8973 76.40 -0.2529 0.0236 0.2765 1319.5279 0.148128 -401.925199 -401.916619 -401.915675 -401.960042 30.641 -1786.454117 -1797.068432 -1807.144344 -1665.440889 35256 gdb_35257 N#CC1CC1N1CCC1 2.96224 1.220170 0.968820 4.3522 80.87 -0.2169 0.0289 0.2458 1242.5974 0.160195 -382.039298 -382.030781 -382.029837 -382.073329 31.590 -1845.781328 -1857.323729 -1867.992637 -1717.520998 35257 gdb_35258 N#CC1CN1C1CCC1 2.94726 1.155550 0.933370 3.0600 81.21 -0.2543 0.0134 0.2677 1285.3221 0.159849 -382.040958 -382.032436 -382.031491 -382.074940 31.658 -1846.822993 -1858.362256 -1869.030536 -1718.531915 35258 gdb_35259 N#CC1CN1C1COC1 3.13238 1.131150 0.927710 3.1903 73.56 -0.2547 0.0037 0.2584 1244.0443 0.136032 -417.956001 -417.947624 -417.946680 -417.990297 29.822 -1657.178478 -1667.030997 -1676.513913 -1542.199376 35259 gdb_35260 N#CC1NC1C1CCC1 3.01255 1.050070 0.872910 4.6509 80.85 -0.2718 0.0171 0.2890 1356.5059 0.160482 -382.045379 -382.036830 -382.035886 -382.079570 31.647 -1849.597210 -1861.119530 -1871.788438 -1721.437282 35260 gdb_35261 N#CC1NC1C1CCO1 2.34380 1.631780 1.197020 4.1585 71.67 -0.2513 0.0112 0.2625 1059.7866 0.137017 -417.963047 -417.954856 -417.953912 -417.996680 29.721 -1661.599906 -1671.569142 -1681.052058 -1546.204766 35261 gdb_35262 N#CC1NC1C1COC1 3.25777 1.025640 0.870040 4.0271 73.07 -0.2556 0.0088 0.2645 1310.7551 0.136613 -417.961938 -417.953463 -417.952519 -417.997062 29.810 -1660.903999 -1670.695022 -1680.177938 -1546.444475 35262 gdb_35263 N#CC1OC1C1CCC1 3.10325 1.039640 0.879460 3.7555 77.09 -0.2922 -0.0014 0.2908 1338.4055 0.147702 -401.925638 -401.917199 -401.916255 -401.959619 30.903 -1786.729594 -1797.432387 -1807.508299 -1665.175453 35263 gdb_35264 N#CC1OC1C1CCO1 2.97785 1.382480 1.097540 4.9836 69.43 -0.2636 -0.0007 0.2629 1098.9662 0.123963 -437.843891 -437.835742 -437.834798 -437.877548 28.996 -1599.099382 -1608.206421 -1617.096341 -1490.456867 35264 gdb_35265 N#CC1OC1C1COC1 3.38266 1.015280 0.876500 2.4916 69.38 -0.2621 -0.0103 0.2517 1292.3997 0.123831 -437.841488 -437.833140 -437.832196 -437.876217 29.064 -1597.591478 -1606.573642 -1615.463562 -1489.621652 35265 gdb_35266 C#CC1CC1CC1CC1 3.18811 0.876570 0.781580 0.9190 89.08 -0.2390 0.0511 0.2901 1536.6958 0.181369 -349.896010 -349.886582 -349.885638 -349.931120 35.676 -2053.075161 -2065.824261 -2077.679161 -1912.737166 35266 gdb_35267 C#CC1CC1CC1CO1 3.75702 0.821110 0.726210 1.1710 82.82 -0.2441 0.0468 0.2910 1556.8180 0.157501 -385.819611 -385.810452 -385.809508 -385.854465 33.875 -1868.800868 -1879.941035 -1890.609943 -1741.417169 35267 gdb_35268 C#CC1CC1CN1CC1 3.30203 0.909530 0.805240 0.7164 86.16 -0.2312 0.0492 0.2804 1474.9892 0.169734 -365.929616 -365.920418 -365.919474 -365.964284 34.554 -1925.559057 -1937.563304 -1948.825208 -1791.321077 35268 gdb_35269 C#CC1CC1OC1CC1 3.10772 1.002700 0.871470 1.7690 82.50 -0.2397 0.0523 0.2919 1389.1375 0.156819 -385.809335 -385.800183 -385.799239 -385.844290 34.287 -1862.352586 -1873.497145 -1884.166054 -1735.032265 35269 gdb_35270 C#CC1CN1CC1CC1 3.35323 0.911940 0.808970 0.7821 86.30 -0.2285 0.0347 0.2632 1474.3648 0.169612 -365.928806 -365.919608 -365.918664 -365.963373 34.645 -1925.050775 -1937.055022 -1948.316926 -1790.749416 35270 gdb_35271 C#CC1CN1CC1CN1 4.10307 0.909840 0.824210 2.0305 82.66 -0.2361 0.0254 0.2615 1414.6525 0.158619 -381.968025 -381.958981 -381.958037 -382.002719 33.506 -1801.056879 -1812.268582 -1822.937490 -1673.212588 35271 gdb_35272 C#CC1CN1CC1CO1 3.44777 0.900190 0.798230 1.8894 78.87 -0.2373 0.0277 0.2650 1439.5491 0.145655 -401.849967 -401.841003 -401.840059 -401.884543 32.865 -1739.245360 -1749.618711 -1759.694623 -1618.064587 35272 gdb_35273 C#CC1NC1CC1CC1 3.33066 0.882670 0.793570 1.6711 85.84 -0.2423 0.0376 0.2800 1503.9392 0.170058 -365.935496 -365.926250 -365.925306 -365.970397 34.723 -1929.248810 -1941.222937 -1952.484841 -1795.157039 35273 gdb_35274 C#CC1NC1CC1CO1 4.02372 0.816460 0.727520 0.6517 79.41 -0.2485 0.0337 0.2823 1536.4646 0.146195 -401.859195 -401.850196 -401.849252 -401.894005 32.927 -1745.036013 -1755.387402 -1765.463314 -1624.002077 35274 gdb_35275 C#CC1NC1CN1CC1 3.42688 0.917430 0.820450 0.6330 82.82 -0.2306 0.0346 0.2652 1440.7498 0.158461 -381.969404 -381.960376 -381.959431 -382.003986 33.601 -1801.922214 -1813.143957 -1823.812238 -1674.007642 35275 gdb_35276 C#CC1OC1CC1CC1 3.29461 0.911410 0.824090 1.6449 81.92 -0.2594 0.0208 0.2802 1452.8630 0.157249 -385.817882 -385.808729 -385.807785 -385.852766 33.938 -1867.715905 -1878.859837 -1889.528745 -1740.351031 35276 gdb_35277 C#CC1OC1CC1CO1 4.14229 0.822330 0.735040 2.2558 75.58 -0.2636 0.0164 0.2801 1509.2377 0.133315 -421.740767 -421.731860 -421.730916 -421.775536 32.168 -1682.992316 -1692.512882 -1701.995798 -1568.670216 35277 gdb_35278 C#CC1OC1CN1CC1 3.44610 0.938120 0.844370 1.5835 78.94 -0.2362 0.0177 0.2539 1399.0760 0.145602 -401.851101 -401.842180 -401.841236 -401.885548 32.839 -1739.956955 -1750.357289 -1760.433201 -1618.695234 35278 gdb_35279 N#CC1CC1CC1CC1 3.24579 0.877990 0.785600 4.2743 83.72 -0.2787 0.0319 0.3106 1504.9378 0.171234 -366.004692 -365.995650 -365.994706 -366.039612 33.467 -1972.669923 -1984.772061 -1996.033965 -1838.590075 35279 gdb_35280 N#CC1CC1CC1CO1 3.82652 0.823500 0.730530 2.8548 77.39 -0.2737 0.0273 0.3010 1522.5829 0.147375 -401.927798 -401.919034 -401.918090 -401.962434 31.663 -1788.085013 -1798.583866 -1808.659778 -1666.941890 35280 gdb_35281 N#CC1CC1CN1CC1 3.34949 0.911180 0.810250 3.4158 80.89 -0.2427 0.0300 0.2727 1443.6129 0.159574 -382.038065 -382.029248 -382.028304 -382.072558 32.362 -1845.007609 -1856.361757 -1867.030665 -1717.037189 35281 gdb_35282 N#CC1CC1NC1CC1 3.01520 0.997420 0.870880 3.9142 80.76 -0.2196 0.0252 0.2448 1380.9893 0.159476 -382.039943 -382.031009 -382.030065 -382.074640 33.231 -1846.186071 -1857.466801 -1868.135709 -1718.343663 35282 gdb_35283 N#CC1CC1OC1CC1 2.89908 1.089040 0.889360 4.2803 77.67 -0.2592 0.0295 0.2887 1332.3918 0.146775 -401.920847 -401.912151 -401.911207 -401.955148 32.057 -1783.723198 -1794.264722 -1804.340634 -1662.369860 35283 gdb_35284 N#CC1CN1CC1CC1 3.39384 0.916070 0.815870 3.2455 81.01 -0.2559 0.0130 0.2689 1440.7272 0.159325 -382.035566 -382.026719 -382.025775 -382.070022 32.543 -1843.439464 -1854.774787 -1865.443695 -1715.445826 35284 gdb_35285 N#CC1CN1CC1CN1 3.84743 0.868210 0.765930 1.5887 78.32 -0.2511 0.0072 0.2583 1469.4808 0.148172 -398.074449 -398.065745 -398.064801 -398.108971 31.489 -1719.234725 -1729.770602 -1739.846514 -1597.659877 35285 gdb_35286 N#CC1CN1CC1CO1 3.50071 0.900900 0.802820 4.0483 73.60 -0.2656 0.0054 0.2710 1409.2583 0.135342 -417.955552 -417.946937 -417.945993 -417.989981 30.786 -1656.896726 -1666.599898 -1676.082814 -1542.001084 35286 gdb_35287 N#CC1NC1CC1CC1 3.38608 0.882150 0.795750 4.7603 80.56 -0.2692 0.0164 0.2857 1475.1538 0.159816 -382.042306 -382.033431 -382.032486 -382.077012 32.608 -1847.668875 -1858.986627 -1869.654908 -1719.832114 35287 gdb_35288 N#CC1NC1CC1CO1 4.10019 0.817490 0.730490 3.0828 74.04 -0.2725 0.0124 0.2848 1504.2485 0.135907 -417.965535 -417.956896 -417.955952 -418.000151 30.841 -1663.161149 -1672.849260 -1682.332176 -1548.382850 35288 gdb_35289 N#CC1NC1CN1CC1 3.47577 0.916890 0.823170 3.6987 77.63 -0.2421 0.0134 0.2555 1412.5568 0.148163 -398.075971 -398.067297 -398.066353 -398.110409 31.514 -1720.189794 -1730.744496 -1740.820408 -1598.562235 35289 gdb_35290 N#CC1OC1CC1CC1 3.34343 0.912770 0.827220 3.7307 76.76 -0.2848 -0.0025 0.2823 1423.5058 0.146923 -401.922544 -401.913745 -401.912801 -401.957235 31.889 -1784.788081 -1795.264971 -1805.340883 -1663.679471 35290 gdb_35291 N#CC1OC1CC1CO1 4.20522 0.824860 0.738470 2.2620 70.32 -0.2798 -0.0070 0.2728 1476.5852 0.122956 -437.844922 -437.836360 -437.835416 -437.879531 30.136 -1599.746344 -1608.594221 -1617.484141 -1491.701217 35291 gdb_35292 N#CC1OC1CN1CC1 3.48933 0.939430 0.847300 2.5969 73.87 -0.2481 -0.0057 0.2424 1370.6939 0.135242 -417.955494 -417.946914 -417.945969 -417.989829 30.800 -1656.860331 -1666.585465 -1676.067754 -1541.905702 35292 gdb_35293 C#CC12CC(C#N)C1N2 5.77112 0.967590 0.911400 3.5877 78.16 -0.2649 -0.0001 0.2648 1234.4180 0.112386 -379.606344 -379.598372 -379.597428 -379.639016 29.977 -1574.784036 -1583.114218 -1591.411142 -1472.412845 35293 gdb_35294 C#CC12CC(C#N)C1O2 6.06427 0.963300 0.909810 5.0189 74.90 -0.2673 -0.0068 0.2605 1224.6971 0.099427 -399.484563 -399.476660 -399.475716 -399.517187 29.398 -1510.636301 -1518.121229 -1525.825157 -1414.972554 35294 gdb_35295 C#CC12CC1C(C2)C#N 3.24547 1.115820 0.968710 3.8831 81.34 -0.2511 0.0122 0.2633 1219.8179 0.123841 -363.566044 -363.557949 -363.557005 -363.598825 30.924 -1698.099595 -1707.241773 -1716.131693 -1589.419429 35295 gdb_35296 C#CC12CC1C(N2)C#N 3.29548 1.143030 0.982840 4.7336 77.91 -0.2509 -0.0024 0.2485 1190.2530 0.112132 -379.598570 -379.590614 -379.589670 -379.631200 30.292 -1569.905781 -1578.246003 -1586.542927 -1467.508235 35296 gdb_35297 C#CC12CC1C(O2)C#N 3.02372 1.264750 1.033400 4.2079 74.14 -0.2561 -0.0187 0.2374 1131.1421 0.099294 -399.473761 -399.465904 -399.464960 -399.506358 29.489 -1503.857949 -1511.371742 -1519.075670 -1408.177259 35297 gdb_35298 C#CC12CN1C(C2)C#N 3.33405 1.139700 0.995050 4.7755 78.03 -0.2574 -0.0102 0.2471 1183.5463 0.111924 -379.598238 -379.590286 -379.589342 -379.630874 30.099 -1569.697448 -1578.040180 -1586.337104 -1467.303667 35298 gdb_35299 C#CC1CC2(CC12)C#C 5.57361 0.954850 0.897490 0.2729 87.47 -0.2370 0.0251 0.2621 1290.4742 0.134024 -347.459515 -347.450990 -347.450045 -347.492456 33.120 -1779.855860 -1789.617390 -1799.099678 -1664.898721 35299 gdb_35300 C#CC1CC2(CC12)C#N 5.56012 0.959110 0.900920 3.8221 81.21 -0.2729 0.0056 0.2785 1259.6800 0.124013 -363.566605 -363.558489 -363.557545 -363.599351 30.807 -1698.451627 -1707.580628 -1716.470548 -1589.749498 35300 gdb_35301 C#CC1CC2(CN12)C#C 5.77504 0.990680 0.928750 1.5854 84.12 -0.2380 0.0046 0.2426 1240.5190 0.122279 -363.494243 -363.485881 -363.484937 -363.526994 32.197 -1653.043821 -1662.018455 -1670.908375 -1544.344830 35301 gdb_35302 C#CC1CC2(CN12)C#N 5.75436 0.995560 0.932270 4.4140 77.87 -0.2639 -0.0159 0.2480 1210.5942 0.112103 -379.598921 -379.590945 -379.590000 -379.631486 29.997 -1570.126037 -1578.453709 -1586.750005 -1467.687703 35302 gdb_35303 C#CC1CC2(NC12)C#C 5.89599 0.951530 0.896530 1.6810 84.74 -0.2290 0.0190 0.2480 1277.0021 0.122590 -363.496307 -363.487927 -363.486982 -363.529137 32.305 -1654.339000 -1663.302338 -1672.191631 -1545.689581 35303 gdb_35304 C#CC1CC2(NC12)C#N 5.87895 0.955680 0.899910 2.9570 78.62 -0.2577 -0.0020 0.2558 1246.5646 0.112404 -379.601014 -379.593019 -379.592075 -379.633664 30.091 -1571.439413 -1579.755163 -1588.052087 -1469.054417 35304 gdb_35305 C#CC1CC2(OC12)C#C 6.05038 0.958360 0.905410 1.9416 80.61 -0.2478 0.0099 0.2578 1255.8399 0.109616 -383.377882 -383.369591 -383.368646 -383.410705 31.571 -1592.297185 -1600.427819 -1608.724116 -1490.380938 35305 gdb_35306 C#CC1CC2(OC12)C#N 6.03489 0.962140 0.908660 3.8168 74.56 -0.2731 -0.0128 0.2603 1226.0493 0.099344 -399.480736 -399.472809 -399.471865 -399.513388 29.448 -1508.234824 -1515.704691 -1523.408619 -1412.588647 35306 gdb_35307 C#CC1NC2(CC12)C#N 5.61464 0.977840 0.912890 3.6023 78.28 -0.2447 -0.0094 0.2354 1232.2346 0.112254 -379.595241 -379.587237 -379.586292 -379.627913 30.251 -1567.816804 -1576.126905 -1584.423202 -1465.445613 35307 gdb_35308 C#CC1OC2(CC12)C#C 5.61388 1.003870 0.937320 1.9135 80.74 -0.2357 -0.0027 0.2330 1222.9651 0.109622 -383.370401 -383.362159 -383.361215 -383.403118 31.553 -1587.602790 -1595.764172 -1604.061096 -1485.620027 35308 gdb_35309 C#CC1OC2(CC12)C#N 5.61873 1.007270 0.940570 4.6339 74.54 -0.2652 -0.0240 0.2412 1193.9464 0.099395 -399.474022 -399.466155 -399.465210 -399.506568 29.388 -1504.021729 -1511.529246 -1519.232547 -1408.309036 35309 gdb_35310 N#CC1CC2(CC12)C#N 5.57112 0.962850 0.904040 1.0398 75.58 -0.2942 -0.0127 0.2815 1229.8597 0.113752 -379.672612 -379.664859 -379.663915 -379.705181 28.719 -1616.367803 -1624.835409 -1633.132333 -1513.931978 35310 gdb_35311 N#CC1CC2(CN12)C#N 5.76189 1.000360 0.936610 1.5235 72.19 -0.2867 -0.0358 0.2509 1180.9857 0.101713 -395.702501 -395.694864 -395.693920 -395.734910 27.994 -1486.519248 -1494.170465 -1501.874393 -1390.360396 35311 gdb_35312 N#CC1CC2(NC12)C#N 5.89448 0.960770 0.904560 2.2724 72.93 -0.2767 -0.0195 0.2572 1215.0862 0.102124 -395.706908 -395.699279 -395.698335 -395.739370 28.010 -1489.284680 -1496.940917 -1504.644845 -1393.159086 35312 gdb_35313 N#CC1CC2(OC12)C#N 6.05106 0.966590 0.912550 3.0732 68.96 -0.3036 -0.0301 0.2735 1195.7868 0.089075 -415.585461 -415.577904 -415.576960 -415.617918 27.357 -1425.346533 -1432.159398 -1439.270330 -1335.955366 35313 gdb_35314 N#CC1NC2(CC12)C#N 5.61214 0.982270 0.916390 2.0097 72.54 -0.2646 -0.0285 0.2361 1202.4066 0.101881 -395.699802 -395.692143 -395.691199 -395.732296 28.252 -1484.825601 -1492.463013 -1500.166941 -1388.720088 35314 gdb_35315 N#CC1OC2(CC12)C#N 5.62403 1.012720 0.945010 2.8790 68.91 -0.2888 -0.0451 0.2438 1164.1565 0.088972 -415.576270 -415.568741 -415.567797 -415.608643 27.407 -1419.579098 -1426.409533 -1433.520465 -1330.135220 35315 gdb_35316 C#CC1CC2(CC2)C=C1 4.34842 1.005970 0.910650 0.8705 89.13 -0.2280 0.0175 0.2455 1318.6647 0.159046 -348.718716 -348.710363 -348.709419 -348.751812 32.865 -1942.164200 -1953.810767 -1964.479675 -1813.933364 35316 gdb_35317 C#CC1CC2(CN2)C=C1 4.42178 1.011240 0.912660 1.4066 85.08 -0.2324 0.0105 0.2429 1291.9600 0.147903 -364.759959 -364.751801 -364.750856 -364.792827 31.879 -1819.440383 -1830.320134 -1840.395418 -1697.443848 35317 gdb_35318 C#CC1CC2(CO2)C=C1 4.40191 1.019530 0.921450 1.8767 81.31 -0.2504 0.0006 0.2511 1267.9387 0.135095 -384.643995 -384.635915 -384.634971 -384.676966 31.149 -1758.942868 -1768.983012 -1778.465928 -1643.748530 35318 gdb_35319 C#CC1OC2(CC2)C=C1 3.74022 1.169420 1.041190 1.4994 81.96 -0.2215 0.0065 0.2281 1183.1948 0.134340 -384.636668 -384.628523 -384.627578 -384.669716 31.581 -1754.345109 -1764.344465 -1773.826753 -1639.199090 35319 gdb_35320 N#CC1CC2(CC2)C=C1 4.33859 1.011030 0.914760 4.4243 83.58 -0.2449 -0.0001 0.2448 1287.1044 0.148900 -364.827591 -364.819613 -364.818668 -364.860568 30.698 -1861.880071 -1872.872774 -1882.948059 -1739.951935 35320 gdb_35321 N#CC1CC2(CN2)C=C1 4.42523 1.015320 0.915650 3.8916 79.59 -0.2479 -0.0074 0.2405 1261.3795 0.137696 -380.868117 -380.860330 -380.859386 -380.900820 29.748 -1738.706330 -1748.929706 -1758.412622 -1622.983630 35321 gdb_35322 N#CC1CC2(CO2)C=C1 4.40100 1.024630 0.925170 4.5283 75.84 -0.2677 -0.0175 0.2503 1237.1087 0.124901 -400.751629 -400.743925 -400.742981 -400.784429 29.013 -1677.880000 -1687.266907 -1696.156827 -1568.955733 35322 gdb_35323 N#CC1NC2(CC2)C=C1 3.55833 1.167580 1.054800 4.9470 79.33 -0.2341 -0.0054 0.2287 1169.3986 0.137228 -380.863329 -380.855464 -380.854520 -380.896203 30.281 -1735.701817 -1745.876248 -1755.359164 -1620.086421 35323 gdb_35324 N#CC1OC2(CC2)C=C1 3.69261 1.188460 1.056320 4.4224 76.52 -0.2407 -0.0132 0.2276 1147.7014 0.124100 -400.743328 -400.735558 -400.734614 -400.776109 29.492 -1672.671048 -1682.016539 -1690.906459 -1563.734858 35324 gdb_35325 C#CC1CC2(C1)CCC2 5.12999 0.857940 0.852730 0.8957 89.94 -0.2512 0.0521 0.3033 1441.1826 0.182108 -349.902832 -349.894055 -349.893111 -349.936424 34.311 -2057.356027 -2070.513636 -2082.368536 -1916.065474 35325 gdb_35326 C#CC1CC2(CCC2)O1 4.59486 0.971440 0.932900 1.6512 82.06 -0.2473 0.0243 0.2716 1316.8357 0.158174 -385.829597 -385.821082 -385.820137 -385.863365 32.656 -1875.067173 -1886.611456 -1897.279737 -1747.001999 35326 gdb_35327 C#CC1CC2(CCO2)C1 5.44939 0.872910 0.863170 1.8723 82.79 -0.2416 0.0514 0.2930 1388.1556 0.158261 -385.830376 -385.821776 -385.820832 -385.864182 32.675 -1875.556003 -1887.046947 -1897.715855 -1747.514674 35327 gdb_35328 C#CC1CC2(C1)COC2 5.51186 0.842140 0.834830 1.1713 82.10 -0.2468 0.0446 0.2914 1410.4755 0.158314 -385.820788 -385.812136 -385.811191 -385.854876 32.468 -1869.539446 -1880.997761 -1891.666041 -1741.675075 35328 gdb_35329 C#CC1CC2(COC2)O1 4.75864 0.965080 0.923010 2.2739 74.45 -0.2515 0.0145 0.2659 1278.5671 0.134246 -421.745386 -421.737012 -421.736068 -421.779331 30.903 -1685.890780 -1695.745809 -1705.228725 -1571.051613 35329 gdb_35330 C1CC2(C1)CC(C2)C#N 5.12789 0.859200 0.854150 4.4202 84.32 -0.2902 0.0316 0.3218 1409.6777 0.172020 -366.011647 -366.003256 -366.002312 -366.045064 32.125 -1977.034248 -1989.544895 -2000.806799 -1842.011254 35330 gdb_35331 N#CC1CC2(CCC2)N1 3.72137 1.099310 0.999860 3.2192 79.71 -0.2454 0.0182 0.2636 1232.6340 0.160646 -382.054012 -382.045787 -382.044842 -382.087242 31.468 -1855.014495 -1866.740129 -1877.408409 -1726.251531 35331 gdb_35332 N#CC1CC2(CCC2)O1 4.48436 0.990010 0.945090 4.4111 76.52 -0.2700 0.0031 0.2731 1277.1267 0.147892 -401.935513 -401.927352 -401.926408 -401.969103 30.601 -1792.926245 -1803.803486 -1813.879398 -1671.126748 35332 gdb_35333 N#CC1CC2(CCO2)C1 5.44863 0.874170 0.864790 5.0943 77.31 -0.2579 0.0307 0.2885 1356.9153 0.148152 -401.938606 -401.930400 -401.929455 -401.972184 30.496 -1794.867130 -1805.716133 -1815.791418 -1673.060103 35333 gdb_35334 C1C(CC12COC2)C#N 5.49686 0.843700 0.836450 2.4841 76.64 -0.2587 0.0232 0.2820 1378.7331 0.148180 -401.928606 -401.920332 -401.919388 -401.962535 30.307 -1788.592040 -1799.398373 -1809.474285 -1667.005269 35334 gdb_35335 N#CC1CC2(COC2)N1 3.87180 1.081720 0.982970 2.6162 72.28 -0.2578 0.0087 0.2666 1201.8953 0.136697 -417.970083 -417.961981 -417.961036 -418.003636 29.722 -1666.015060 -1676.040143 -1685.522432 -1550.569719 35335 gdb_35336 N#CC1CC2(COC2)O1 4.68135 0.978650 0.932470 3.3986 69.10 -0.2645 -0.0078 0.2567 1242.1100 0.123928 -437.850052 -437.842032 -437.841088 -437.883782 28.869 -1602.965465 -1612.153452 -1621.043372 -1494.368758 35336 gdb_35337 C#CC1CC23CC(C2)C13 3.61365 1.354360 1.216450 0.6988 87.84 -0.2331 0.0439 0.2770 1079.6886 0.159489 -348.599836 -348.592398 -348.591454 -348.631319 30.954 -1867.565930 -1879.786668 -1890.455576 -1738.322922 35337 gdb_35338 C#CC1CC23CC(C2)N13 3.63390 1.415960 1.262790 1.1472 84.73 -0.2161 0.0269 0.2431 1037.5805 0.147145 -364.638107 -364.630729 -364.629785 -364.669499 30.571 -1742.977156 -1754.346364 -1764.422276 -1620.054418 35338 gdb_35339 C#CC1CC23CC(O2)C13 3.73423 1.421330 1.275080 2.2659 80.23 -0.2267 0.0465 0.2732 1018.7944 0.134545 -384.521453 -384.514097 -384.513153 -384.552944 29.986 -1682.046660 -1692.541120 -1702.024036 -1565.923609 35339 gdb_35340 C#CC1CC23CN(C2)C13 3.67640 1.360220 1.215190 2.0317 84.28 -0.2127 0.0324 0.2452 1061.3930 0.147580 -364.616194 -364.608792 -364.607848 -364.647685 30.424 -1729.226551 -1740.580699 -1750.656611 -1606.365937 35340 gdb_35341 C#CC1NC23CN(C2)C13 3.80182 1.364240 1.224450 1.6886 80.90 -0.2148 0.0220 0.2368 1039.7035 0.135793 -380.645156 -380.637850 -380.636906 -380.676559 29.943 -1598.796296 -1609.321504 -1618.804420 -1482.257834 35341 gdb_35342 C#CC1OC23CC(C2)C13 3.86350 1.369530 1.245640 1.7475 79.98 -0.2430 0.0154 0.2584 1033.3388 0.135214 -384.509037 -384.501838 -384.500894 -384.540347 29.605 -1674.255508 -1684.848487 -1694.331403 -1558.018878 35342 gdb_35343 C#CC1OC23CN(C2)C13 3.93955 1.369300 1.240110 0.2645 76.85 -0.2312 0.0067 0.2379 1017.4630 0.123086 -400.526566 -400.519352 -400.518408 -400.557937 29.201 -1536.650942 -1546.345328 -1555.235248 -1426.829964 35343 gdb_35344 N#CC1CC23CC(C2)C13 3.61556 1.374110 1.232340 4.1598 82.04 -0.2550 0.0246 0.2796 1047.2218 0.149336 -364.708507 -364.701447 -364.700503 -364.739821 28.792 -1787.153790 -1798.722546 -1808.798458 -1664.182106 35344 gdb_35345 N#CC1CC23CC(C2)N13 3.63410 1.438900 1.281040 3.5871 78.86 -0.2377 0.0070 0.2447 1005.2044 0.136887 -380.745617 -380.738600 -380.737656 -380.776844 28.475 -1661.836477 -1672.543036 -1682.025952 -1545.187574 35345 gdb_35346 N#CC1CC23CC(O2)C13 3.73454 1.452250 1.298390 5.6180 74.63 -0.2496 0.0268 0.2765 983.5108 0.124452 -400.630268 -400.623310 -400.622366 -400.661545 27.781 -1601.724880 -1611.579909 -1620.469829 -1491.844917 35346 gdb_35347 N#CC1CC23CN(C2)C13 3.68229 1.378880 1.230600 4.6343 78.54 -0.2289 0.0129 0.2418 1029.4645 0.137357 -380.723502 -380.716472 -380.715528 -380.754822 28.298 -1647.959116 -1658.657517 -1668.140433 -1531.368571 35347 gdb_35348 N#CC1NC23CC(C2)C13 3.74325 1.379420 1.242870 4.9170 78.36 -0.2406 0.0118 0.2524 1025.0782 0.137550 -380.735012 -380.728048 -380.727104 -380.766236 28.334 -1655.181744 -1665.921561 -1675.404477 -1538.530959 35348 gdb_35349 N#CC1NC23CN(C2)C13 3.81110 1.381680 1.239030 4.9712 75.16 -0.2331 0.0016 0.2347 1008.6039 0.125432 -396.750882 -396.743920 -396.742976 -396.782133 27.921 -1516.536141 -1526.388032 -1535.277952 -1406.279672 35349 gdb_35350 N#CC1OC23CC(C2)C13 3.85628 1.392210 1.262240 4.3063 74.24 -0.2682 -0.0046 0.2636 1001.1258 0.124903 -400.614235 -400.607387 -400.606443 -400.645383 27.550 -1591.664028 -1601.588083 -1610.478003 -1481.703116 35350 gdb_35351 N#CC1OC23CN(C2)C13 3.93416 1.390850 1.256130 3.8434 71.18 -0.2503 -0.0140 0.2363 985.8436 0.112720 -416.630435 -416.623563 -416.622619 -416.661646 27.184 -1453.225503 -1462.245317 -1470.542241 -1349.681498 35351 gdb_35352 C#CC1CC2=CCCC12 2.72279 1.449280 1.211750 0.3404 87.60 -0.2263 0.0193 0.2457 1104.7285 0.159865 -348.706085 -348.698119 -348.697175 -348.738528 31.622 -1934.238134 -1946.127547 -1956.796455 -1805.597534 35352 gdb_35353 C#CC1CC2=CCOC12 2.61290 1.612020 1.339480 1.5359 80.23 -0.2287 0.0044 0.2331 1013.7884 0.135663 -384.621204 -384.613406 -384.612461 -384.653607 30.097 -1744.641310 -1754.858411 -1764.340700 -1629.090548 35353 gdb_35354 C#CC1CC2=NCCN12 3.06245 1.452540 1.203910 2.3071 79.26 -0.2241 0.0205 0.2446 1060.8603 0.137225 -380.818604 -380.810929 -380.809985 -380.850839 29.632 -1707.636477 -1717.930134 -1727.413050 -1591.620103 35354 gdb_35355 C#CC1NC2=NCCC12 3.02321 1.425670 1.222840 2.3916 79.09 -0.2322 0.0154 0.2476 1059.2079 0.137461 -380.812711 -380.805105 -380.804160 -380.844807 29.845 -1703.938566 -1714.275522 -1723.757810 -1587.834968 35355 gdb_35356 C#CC1OC2=NCCC12 3.16673 1.403960 1.202010 3.6481 75.13 -0.2523 0.0013 0.2535 1053.0219 0.124804 -400.686240 -400.678777 -400.677833 -400.718284 28.906 -1636.847814 -1646.385951 -1655.275871 -1527.449150 35356 gdb_35357 N#CC1CC2=CCCC12 2.74882 1.464200 1.222170 3.6793 82.26 -0.2412 0.0044 0.2457 1075.8859 0.149718 -364.814450 -364.806858 -364.805914 -364.846727 29.456 -1853.633976 -1864.868897 -1874.944809 -1731.266583 35357 gdb_35358 N#CC1CC2=CCOC12 2.64503 1.625880 1.354600 4.1629 75.07 -0.2464 -0.0108 0.2356 985.8974 0.125526 -400.729071 -400.721671 -400.720727 -400.761243 27.926 -1663.724652 -1673.302322 -1682.192242 -1554.406309 35358 gdb_35359 N#CC1CC2=NCCN12 3.09105 1.463250 1.210600 2.8546 74.12 -0.2421 0.0010 0.2432 1034.2350 0.126887 -396.923395 -396.916060 -396.915116 -396.955473 27.620 -1624.789601 -1634.407431 -1643.297351 -1515.052082 35359 gdb_35360 N#CC1NC2=NCCC12 3.05110 1.438780 1.229550 3.0157 73.90 -0.2495 -0.0040 0.2455 1032.0609 0.127119 -396.917370 -396.910109 -396.909165 -396.949297 27.829 -1621.008859 -1630.673125 -1639.563045 -1511.176586 35360 gdb_35361 N#CC1OC2=NCCC12 3.18588 1.418350 1.210840 4.4295 69.85 -0.2714 -0.0194 0.2520 1025.0828 0.114390 -416.788523 -416.781396 -416.780452 -416.820415 26.926 -1552.427146 -1561.286945 -1569.583869 -1449.310474 35361 gdb_35362 C#CC1CC2C3CC1C23 3.68507 1.375260 1.223110 0.8972 83.59 -0.2479 0.0566 0.3045 1063.9738 0.161149 -348.702639 -348.695339 -348.694395 -348.734162 30.161 -1932.075738 -1944.383072 -1955.051980 -1802.857830 35362 gdb_35363 C#CC1CC2C3CN1C23 3.81800 1.426900 1.264970 1.5967 80.21 -0.2250 0.0433 0.2683 1022.4618 0.149319 -364.732603 -364.725484 -364.724539 -364.763911 29.283 -1802.274246 -1813.805979 -1823.881264 -1679.298798 35363 gdb_35364 C#CC1CC2C3OC1C23 3.87362 1.405400 1.255000 2.1176 76.37 -0.2309 0.0527 0.2836 1016.8290 0.136782 -384.617577 -384.610492 -384.609547 -384.649012 28.726 -1742.365335 -1753.029850 -1762.512139 -1626.207144 35364 gdb_35365 C#CC1OC2C3CC1C23 3.82522 1.441370 1.285970 1.7910 76.52 -0.2327 0.0367 0.2694 1001.7829 0.136758 -384.617748 -384.610716 -384.609771 -384.649063 28.637 -1742.472639 -1753.170412 -1762.652701 -1626.239147 35365 gdb_35366 C#CC1OC2C3OC1C23 3.95317 1.492940 1.326340 2.2926 69.44 -0.2247 0.0337 0.2585 951.9217 0.112280 -420.527327 -420.520515 -420.519571 -420.558543 27.194 -1549.399415 -1558.457507 -1566.754431 -1446.218737 35366 gdb_35367 N#CC1CC2C3C1CN23 3.81146 1.364630 1.285750 2.7210 74.27 -0.2444 0.0251 0.2694 1006.4633 0.139183 -380.846849 -380.840037 -380.839092 -380.878172 27.124 -1725.360468 -1736.195666 -1745.677955 -1608.771806 35367 gdb_35368 N#CC1CC2C3CC1C23 3.68486 1.387660 1.232410 4.3461 78.20 -0.2707 0.0373 0.3080 1034.9778 0.150999 -364.811742 -364.804818 -364.803874 -364.843087 28.008 -1851.934681 -1863.588778 -1873.664690 -1728.982450 35368 gdb_35369 N#CC1CC2C3CC1N23 3.75474 1.410180 1.243950 2.9469 74.35 -0.2514 0.0285 0.2800 1009.4565 0.139411 -380.855524 -380.848680 -380.847736 -380.886876 27.134 -1730.804109 -1741.619227 -1751.102143 -1614.233645 35369 gdb_35370 N#CC1CC2C3CN1C23 3.81951 1.439900 1.274650 4.6763 74.82 -0.2441 0.0227 0.2669 994.1640 0.139075 -380.840076 -380.833316 -380.832372 -380.871220 27.196 -1721.110350 -1731.978178 -1741.461094 -1604.409364 35370 gdb_35371 N#CC1CC2C3OC1C23 3.87273 1.420840 1.266600 5.4423 71.05 -0.2477 0.0324 0.2801 987.1646 0.126595 -400.725702 -400.718992 -400.718048 -400.756958 26.583 -1661.610574 -1671.621225 -1680.511145 -1551.717433 35371 gdb_35372 N#CC1CN2C3CC1C23 3.79067 1.407910 1.261860 3.3483 74.88 -0.2562 0.0300 0.2863 1002.5503 0.139210 -380.848825 -380.842048 -380.841104 -380.880056 27.087 -1726.600426 -1737.457587 -1746.940503 -1609.954033 35372 gdb_35373 N#CC1NC2C3CC1C23 3.78845 1.418630 1.260330 4.8441 74.84 -0.2291 0.0316 0.2608 1004.0979 0.139200 -380.845014 -380.838173 -380.837229 -380.876282 27.580 -1724.208989 -1735.025989 -1744.508905 -1607.585814 35373 gdb_35374 N#CC1NC2C3NC1C23 3.84405 1.450430 1.281320 5.9811 71.46 -0.2271 0.0346 0.2618 977.3872 0.127610 -396.872776 -396.866063 -396.865119 -396.903934 26.955 -1593.025723 -1603.033864 -1611.923784 -1482.710896 35374 gdb_35375 N#CC1NC2C3OC1C23 3.90297 1.474820 1.303340 6.1362 67.70 -0.2352 0.0285 0.2638 952.6374 0.114782 -416.754945 -416.748339 -416.747395 -416.786078 26.127 -1531.356648 -1540.543380 -1548.840304 -1427.763698 35375 gdb_35376 N#CC1OC2C3CC1C23 3.81857 1.458560 1.298840 4.7881 71.19 -0.2542 0.0160 0.2703 972.4442 0.126441 -400.724032 -400.717347 -400.716403 -400.755189 26.595 -1660.562634 -1670.588973 -1679.478893 -1550.607369 35376 gdb_35377 N#CC1OC2C3NC1C23 3.89423 1.487520 1.319410 5.9476 67.87 -0.2336 0.0191 0.2527 946.5787 0.114805 -416.751505 -416.744939 -416.743995 -416.782561 25.989 -1529.198017 -1538.409850 -1546.706774 -1425.556748 35377 gdb_35378 N#CC1OC2C3OC1C23 3.94866 1.514980 1.343530 5.6720 64.18 -0.2454 0.0124 0.2577 921.4983 0.101959 -436.632658 -436.626201 -436.625257 -436.663693 25.148 -1466.891394 -1475.283072 -1482.987000 -1369.974511 35378 gdb_35379 C#CC1CC2C3CC2C13 3.95926 1.292500 1.170400 0.7479 85.14 -0.2533 0.0576 0.3109 1100.8970 0.161036 -348.686709 -348.679510 -348.678565 -348.718272 29.648 -1922.079520 -1934.450232 -1945.118513 -1792.886712 35379 gdb_35380 C#CC1CC2C3OC2C13 4.05672 1.286750 1.163560 1.7184 76.99 -0.2318 0.0459 0.2776 1065.7626 0.136461 -384.594896 -384.587827 -384.586883 -384.626447 28.591 -1728.132803 -1738.807359 -1748.290275 -1612.047403 35380 gdb_35381 C#CC1OC2C3CC2C13 4.22469 1.327080 1.214390 1.6678 77.66 -0.2450 0.0355 0.2805 1044.7965 0.136833 -384.605729 -384.598805 -384.597860 -384.637034 28.184 -1734.930608 -1745.696153 -1755.178441 -1618.690841 35381 gdb_35382 C#CC1OC2C3OC2C13 4.32759 1.322150 1.208570 1.2138 69.81 -0.2411 0.0210 0.2621 1009.4302 0.112120 -420.511346 -420.504556 -420.503612 -420.542635 27.125 -1539.371193 -1548.443091 -1556.740015 -1436.236324 35382 gdb_35383 N#CC1CC2C3CC2C13 3.98789 1.297390 1.175120 4.1967 79.75 -0.3040 0.0385 0.3425 1073.3495 0.150908 -364.795882 -364.789066 -364.788122 -364.827250 27.487 -1841.982388 -1853.704257 -1863.780169 -1719.044590 35383 gdb_35384 N#CC1CC2C3CC2N13 4.00226 1.364190 1.222740 4.8129 76.36 -0.2568 0.0246 0.2814 1028.5573 0.138754 -380.824708 -380.817995 -380.817051 -380.855938 26.911 -1711.466792 -1722.364113 -1731.847029 -1594.819771 35384 gdb_35385 N#CC1CC2C3CN2C13 4.08927 1.318790 1.194330 5.3148 76.44 -0.2450 0.0333 0.2783 1046.2540 0.139100 -380.822301 -380.815580 -380.814636 -380.853580 26.784 -1709.956377 -1720.848679 -1730.331595 -1593.340105 35385 gdb_35386 N#CC1CC2C3OC2C13 4.09313 1.289680 1.166710 3.4569 71.78 -0.2479 0.0260 0.2739 1039.2379 0.126260 -400.702770 -400.696081 -400.695137 -400.734115 26.459 -1647.220538 -1657.244366 -1666.134286 -1537.383245 35386 gdb_35387 N#CC1CN2C3CC2C13 4.17129 1.306470 1.194150 3.6874 76.48 -0.2520 0.0329 0.2849 1045.0261 0.138954 -380.826555 -380.819841 -380.818897 -380.857817 26.849 -1712.625801 -1723.522494 -1733.005410 -1595.998860 35387 gdb_35388 N#CC1NC2C3CC2C13 4.15009 1.307880 1.188780 4.8773 76.11 -0.2435 0.0297 0.2732 1048.4853 0.139393 -380.832207 -380.825522 -380.824578 -380.863410 26.958 -1716.172482 -1727.087373 -1736.570289 -1599.508518 35388 gdb_35389 N#CC1NC2C3NC2C13 4.22922 1.299480 1.181290 4.0766 72.50 -0.2450 0.0222 0.2672 1031.2962 0.127821 -396.862591 -396.855994 -396.855050 -396.893769 26.343 -1586.634544 -1596.715476 -1605.605396 -1476.332267 35389 gdb_35390 N#CC1NC2C3OC2C13 4.27848 1.296840 1.178120 4.0611 68.28 -0.2462 0.0152 0.2614 1015.7042 0.114636 -416.737935 -416.731374 -416.730430 -416.769106 25.965 -1520.682720 -1529.897690 -1538.194614 -1417.113615 35390 gdb_35391 N#CC1OC2C3CC2C13 4.24370 1.336300 1.222990 4.4794 72.31 -0.2677 0.0149 0.2825 1016.2524 0.126550 -400.712128 -400.705561 -400.704617 -400.743252 26.130 -1653.092767 -1663.193152 -1672.083072 -1543.116795 35391 gdb_35392 N#CC1OC2C3NC2C13 4.31311 1.330330 1.217400 3.7021 68.83 -0.2539 0.0065 0.2603 998.2360 0.114935 -416.741376 -416.734899 -416.733954 -416.772476 25.503 -1522.841979 -1532.109659 -1540.405956 -1419.228320 35392 gdb_35393 N#CC1OC2C3OC2C13 4.35685 1.329080 1.215510 3.0594 64.63 -0.2592 -0.0009 0.2583 982.0223 0.101760 -436.616133 -436.609694 -436.608750 -436.647235 25.100 -1456.521808 -1464.924781 -1472.628709 -1359.646968 35393 gdb_35394 C#CC1CC2C3CC3C12 2.92813 1.548840 1.282740 0.8964 83.80 -0.2329 0.0493 0.2822 1041.5182 0.159752 -348.663265 -348.655694 -348.654750 -348.695001 31.144 -1907.368199 -1919.505478 -1930.174386 -1778.283950 35394 gdb_35395 C#CC1CC2C3OC3C12 3.06517 1.596480 1.331730 2.2223 76.77 -0.2435 0.0481 0.2916 986.7712 0.135498 -384.587545 -384.580174 -384.579230 -384.619278 29.536 -1723.519984 -1734.005032 -1743.487948 -1607.548791 35395 gdb_35396 C#CC1OC2C3CC3C12 3.10305 1.579900 1.326700 1.9390 76.77 -0.2436 0.0198 0.2633 989.8374 0.135834 -384.585656 -384.578375 -384.577430 -384.617205 29.397 -1722.334620 -1732.876144 -1742.358432 -1606.247965 35396 gdb_35397 C#CC1OC2C3CN3C12 3.18306 1.603590 1.339930 0.4449 73.41 -0.2358 0.0090 0.2449 963.8477 0.124040 -400.620114 -400.612946 -400.612002 -400.651576 28.575 -1595.353154 -1605.076406 -1613.966326 -1485.589279 35397 gdb_35398 C#CC1OC2C3NC3C12 3.11281 1.630710 1.353640 3.2312 73.78 -0.2267 0.0261 0.2528 961.7269 0.124049 -400.618885 -400.611703 -400.610759 -400.650376 28.702 -1594.581945 -1604.296412 -1613.186332 -1484.836269 35398 gdb_35399 C#CC1OC2C3OC3C12 3.12942 1.682690 1.388850 2.9594 69.76 -0.2507 0.0181 0.2688 930.3822 0.111359 -420.503369 -420.496294 -420.495350 -420.534828 27.848 -1534.365554 -1543.258612 -1551.555536 -1431.337361 35399 gdb_35400 N#CC1CC2C1C1CN21 4.56447 1.145080 1.086050 3.0712 75.80 -0.2437 0.0244 0.2681 1117.7614 0.137889 -380.809081 -380.801993 -380.801049 -380.840632 28.132 -1701.660708 -1712.322714 -1721.805630 -1585.215118 35400 gdb_35401 N#CC1CC2C3CC3C12 2.93491 1.571650 1.299970 4.2495 78.41 -0.2520 0.0291 0.2811 1010.8546 0.149663 -364.772457 -364.765273 -364.764329 -364.804011 28.944 -1827.282990 -1838.773935 -1848.849847 -1704.461909 35401 gdb_35402 N#CC1CC2C3CC3N12 2.99027 1.663770 1.351700 3.7188 75.18 -0.2361 0.0093 0.2454 966.1625 0.137768 -380.806111 -380.799062 -380.798118 -380.837491 28.125 -1699.797007 -1710.483485 -1719.966401 -1583.244113 35402 gdb_35403 N#CC1CC2C3CN3C12 3.01334 1.594140 1.312470 4.5294 74.97 -0.2400 0.0193 0.2593 984.9680 0.137907 -380.807282 -380.800207 -380.799263 -380.838736 28.146 -1700.531820 -1711.201983 -1720.684899 -1584.025361 35403 gdb_35404 N#CC1CC2C3NC3C12 3.03543 1.597430 1.330940 5.1775 75.36 -0.2382 0.0360 0.2742 980.2017 0.138139 -380.812930 -380.805871 -380.804927 -380.844445 28.135 -1704.075991 -1714.756194 -1724.239110 -1587.607810 35404 gdb_35405 N#CC1CC2C3OC3C12 3.07243 1.627300 1.354470 5.5229 71.42 -0.2699 0.0278 0.2977 954.4500 0.125359 -400.696465 -400.689481 -400.688537 -400.728003 27.357 -1643.264093 -1653.102807 -1661.992727 -1533.547910 35405 gdb_35406 N#CC1CN2C3CC3C12 3.03447 1.593420 1.324590 2.7673 74.98 -0.2370 0.0205 0.2576 980.9378 0.138107 -380.807670 -380.800662 -380.799718 -380.839097 27.908 -1700.775293 -1711.487499 -1720.970415 -1584.251892 35406 gdb_35407 N#CC1NC2C3CC3C12 3.08957 1.550940 1.304370 4.7760 75.22 -0.2419 0.0164 0.2583 993.2177 0.138034 -380.810632 -380.803543 -380.802599 -380.842134 28.423 -1702.633975 -1713.295353 -1722.778269 -1586.157637 35407 gdb_35408 N#CC1NC2C3CN3C12 3.15813 1.581320 1.320580 4.9688 71.69 -0.2442 0.0062 0.2504 965.5539 0.126172 -396.844572 -396.837582 -396.836638 -396.875980 27.660 -1575.327459 -1585.161780 -1594.051700 -1465.169509 35408 gdb_35409 N#CC1NC2C3NC3C12 3.07887 1.628370 1.345960 5.7464 72.11 -0.2336 0.0229 0.2565 956.8935 0.126301 -396.844655 -396.837672 -396.836728 -396.876075 27.715 -1575.379542 -1585.218256 -1594.108176 -1465.229122 35409 gdb_35410 N#CC1NC2C3OC3C12 3.11973 1.657150 1.369600 6.2373 68.13 -0.2470 0.0147 0.2618 931.4594 0.113564 -416.728410 -416.721514 -416.720570 -416.759832 26.911 -1514.705697 -1523.710451 -1532.007375 -1411.294096 35410 gdb_35411 N#CC1OC2C3CC3C12 3.10243 1.607620 1.345630 4.4697 71.43 -0.2658 -0.0019 0.2640 959.2352 0.125571 -400.691545 -400.684621 -400.683677 -400.722915 27.335 -1640.176749 -1650.053113 -1658.943033 -1530.355144 35411 gdb_35412 N#CC1OC2C3CN3C12 3.18519 1.628040 1.357140 3.9317 68.08 -0.2531 -0.0135 0.2396 934.6835 0.113651 -416.724422 -416.717588 -416.716644 -416.755725 26.588 -1512.203191 -1521.246851 -1529.543775 -1408.716917 35412 gdb_35413 N#CC1OC2C3NC3C12 3.10566 1.682490 1.386760 5.7019 68.38 -0.2467 0.0057 0.2524 924.4886 0.113840 -416.726463 -416.719669 -416.718724 -416.757721 26.587 -1513.483937 -1522.552697 -1530.848994 -1409.969425 35413 gdb_35414 N#CC1OC2C3OC3C12 3.13394 1.722020 1.415430 5.8316 64.45 -0.2761 -0.0035 0.2725 897.7930 0.101110 -436.609162 -436.602460 -436.601515 -436.640408 25.767 -1452.147442 -1460.385380 -1468.088681 -1355.362964 35414 gdb_35415 C#CC1CC2C=CCC12 2.59993 1.575520 1.288640 0.6445 85.16 -0.2337 0.0266 0.2602 1057.5237 0.160339 -348.722703 -348.714862 -348.713917 -348.755459 31.101 -1944.666079 -1956.633930 -1967.302211 -1816.221889 35415 gdb_35416 C#CC1CC2C=CCN12 2.61764 1.678670 1.360450 1.0554 81.70 -0.2156 0.0205 0.2361 1006.6715 0.148631 -364.757385 -364.749745 -364.748801 -364.789605 30.203 -1817.825175 -1829.029975 -1839.105887 -1695.422014 35416 gdb_35417 C#CC1CC2N=COC12 2.91683 1.591120 1.315060 1.4252 73.33 -0.2467 0.0143 0.2609 986.7025 0.125283 -400.713634 -400.706246 -400.705302 -400.746071 28.329 -1654.037795 -1663.622995 -1672.512915 -1544.885742 35417 gdb_35418 C#CC1OC2C=CCC12 2.69142 1.613070 1.332470 1.9972 77.60 -0.2462 0.0067 0.2529 1006.5555 0.136520 -384.643785 -384.636265 -384.635320 -384.676046 29.380 -1758.811091 -1769.202640 -1778.684928 -1643.171222 35418 gdb_35419 N#CC1CC2C=CCC12 2.55782 1.638190 1.332510 3.9818 79.80 -0.2483 0.0143 0.2626 1017.0724 0.150236 -364.831784 -364.824345 -364.823400 -364.864205 28.908 -1864.511217 -1875.842147 -1885.917431 -1742.234185 35419 gdb_35420 N#CC1CC2C=CCN12 2.59314 1.734430 1.399680 3.1475 76.39 -0.2360 0.0068 0.2428 970.2664 0.138424 -380.864965 -380.857697 -380.856753 -380.896951 28.097 -1736.728421 -1747.277475 -1756.760391 -1620.555798 35420 gdb_35421 N#CC1CC2N=COC12 2.92213 1.617320 1.334930 4.0137 68.19 -0.2653 -0.0009 0.2644 956.1394 0.115101 -416.820773 -416.813780 -416.812836 -416.852909 26.186 -1572.664311 -1581.608197 -1589.905121 -1469.700752 35421 gdb_35422 N#CC1NC2C=CCC12 2.94779 1.474820 1.217420 4.5927 76.57 -0.2456 0.0037 0.2493 1043.7295 0.138645 -380.867567 -380.860184 -380.859240 -380.900088 28.422 -1738.361200 -1748.838090 -1758.321006 -1622.524293 35422 gdb_35423 N#CC1OC2C=CCC12 2.66765 1.661280 1.364570 4.2148 72.34 -0.2644 -0.0099 0.2545 971.5765 0.126210 -400.749992 -400.742818 -400.741874 -400.782083 27.341 -1676.852768 -1686.572255 -1695.462175 -1567.483597 35423 gdb_35424 C#CC1CC2CC(C1)O2 3.20293 1.356270 1.304000 1.0367 79.23 -0.2392 0.0486 0.2878 1056.3699 0.160976 -385.848165 -385.840575 -385.839630 -385.879993 30.740 -1886.718760 -1898.843489 -1909.511770 -1757.436218 35424 gdb_35425 C#CC1CC2CC(C2)C1 3.67635 1.171870 1.069190 0.8624 87.71 -0.2542 0.0581 0.3123 1205.1717 0.185059 -349.923263 -349.915434 -349.914490 -349.955320 32.237 -2070.176664 -2083.929151 -2095.784051 -1927.922884 35425 gdb_35426 C#CC1CC2CC(C2)O1 3.27819 1.377460 1.318660 1.5382 80.00 -0.2455 0.0397 0.2852 1052.0386 0.160566 -385.837874 -385.830262 -385.829318 -385.869742 30.880 -1880.261065 -1892.371989 -1903.040897 -1751.003624 35426 gdb_35427 C#CC1CN2CC(C2)O1 3.41080 1.392210 1.318990 0.2650 76.95 -0.2152 0.0331 0.2483 1027.6148 0.148812 -401.863811 -401.856307 -401.855363 -401.895707 30.049 -1747.932595 -1759.222109 -1769.298021 -1625.070097 35427 gdb_35428 C#CC1OC2CC(C2)O1 3.42764 1.434870 1.390050 1.6381 72.97 -0.2556 0.0351 0.2907 989.9546 0.136247 -421.757504 -421.750177 -421.749233 -421.789047 29.481 -1693.494934 -1704.006965 -1713.489881 -1577.148490 35428 gdb_35429 N#CC1CC2CC(C1)O2 3.20577 1.373980 1.318130 2.3196 73.98 -0.2546 0.0301 0.2847 1026.1272 0.150735 -401.957133 -401.949902 -401.948958 -401.988820 28.628 -1806.492989 -1817.953814 -1828.029726 -1683.499343 35429 gdb_35430 N#CC1CC2CC(C2)C1 3.66852 1.179490 1.074380 4.3405 82.27 -0.2943 0.0391 0.3333 1174.9973 0.174928 -366.032517 -366.025061 -366.024116 -366.064409 30.089 -1990.130361 -2003.227729 -2014.489005 -1854.150416 35430 gdb_35431 N#CC1CC2CC(C2)N1 3.73101 1.218700 1.113490 4.2083 78.92 -0.2325 0.0247 0.2572 1132.5405 0.163224 -382.067292 -382.059913 -382.058969 -382.099129 29.668 -1863.347815 -1875.604321 -1886.273229 -1733.710731 35431 gdb_35432 N#CC1CC2CC(C2)O1 3.27465 1.396610 1.337220 4.1885 74.66 -0.2675 0.0208 0.2883 1020.9191 0.150316 -401.945530 -401.938285 -401.937340 -401.977204 28.803 -1799.212003 -1810.664042 -1820.739326 -1676.210198 35432 gdb_35433 N#CC1CC2CN(C2)C1 3.70915 1.218020 1.106040 4.0394 79.24 -0.2254 0.0325 0.2579 1132.7736 0.163114 -382.058930 -382.051553 -382.050609 -382.090905 29.313 -1858.100585 -1870.358345 -1881.027253 -1728.550097 35433 gdb_35434 N#CC1CN2CC(C2)N1 3.32280 1.398080 1.327200 3.0484 75.08 -0.2268 0.0247 0.2515 1016.4429 0.151531 -398.093302 -398.086055 -398.085111 -398.125001 28.817 -1731.065153 -1742.515309 -1752.591221 -1607.718846 35434 gdb_35435 N#CC1CN2CC(C2)O1 3.41167 1.409220 1.334690 3.6533 71.64 -0.2327 0.0135 0.2462 997.7092 0.138505 -417.970629 -417.963487 -417.962542 -418.002326 27.995 -1666.357680 -1676.985172 -1686.467461 -1549.747682 35435 gdb_35436 N#CC1OC2CC(C2)O1 3.41902 1.455680 1.413070 4.1624 67.71 -0.2772 0.0163 0.2935 959.1338 0.125891 -437.863642 -437.856654 -437.855710 -437.895014 27.496 -1611.493313 -1621.328889 -1630.218809 -1501.416939 35436 gdb_35437 C#CC12CC1CC2C#N 2.43675 1.422690 1.102320 4.1000 81.03 -0.2519 0.0121 0.2641 1123.3083 0.123894 -363.567185 -363.559056 -363.558112 -363.599947 30.939 -1698.815583 -1707.936426 -1716.826346 -1590.123494 35437 gdb_35438 C#CC12CC1NC2C#N 2.43601 1.444960 1.097800 4.7217 77.56 -0.2374 0.0051 0.2425 1105.6004 0.112170 -379.596538 -379.588501 -379.587557 -379.629223 30.455 -1568.630683 -1576.920077 -1585.217001 -1466.267650 35438 gdb_35439 C#CC12CC1OC2C#N 2.56632 1.419660 1.107730 4.0874 73.61 -0.2572 -0.0116 0.2456 1085.1994 0.099379 -399.475206 -399.467316 -399.466372 -399.507783 29.524 -1504.764699 -1512.257784 -1519.961712 -1409.071460 35439 gdb_35440 C#CC12CN1CC2C#N 2.50124 1.428510 1.102040 2.3943 77.34 -0.2578 -0.0056 0.2522 1102.7742 0.112205 -379.600485 -379.592515 -379.591571 -379.633151 29.968 -1571.107461 -1579.438898 -1587.735822 -1468.732505 35440 gdb_35441 C#CC12NC1CC2C#N 2.45143 1.451770 1.100880 5.3691 78.03 -0.2449 0.0064 0.2513 1104.0370 0.112381 -379.603806 -379.595821 -379.594877 -379.636463 30.148 -1573.191418 -1581.513443 -1589.810367 -1470.810815 35441 gdb_35442 C#CC12OC1CC2C#N 2.45099 1.485660 1.109280 5.0714 73.95 -0.2670 -0.0037 0.2633 1082.5091 0.099426 -399.484386 -399.476493 -399.475548 -399.517039 29.403 -1510.525232 -1518.016435 -1525.719735 -1414.879683 35442 gdb_35443 C#CC1CC2CC12C#C 2.42103 1.414050 1.095520 0.9184 86.58 -0.2369 0.0286 0.2655 1150.8866 0.134074 -347.459640 -347.451133 -347.450189 -347.492569 33.114 -1779.934299 -1789.707124 -1799.190040 -1664.969630 35443 gdb_35444 C#CC1CC2CC12C#N 2.44768 1.412450 1.100310 4.2037 80.52 -0.2728 0.0086 0.2814 1124.9863 0.124070 -363.566415 -363.558319 -363.557374 -363.599157 30.790 -1698.332401 -1707.473952 -1716.363244 -1589.627762 35444 gdb_35445 C#CC1CC2NC12C#C 2.42715 1.444240 1.091990 1.8642 83.55 -0.2289 0.0220 0.2509 1132.6977 0.122549 -363.496252 -363.487879 -363.486934 -363.529101 32.334 -1654.304487 -1663.272218 -1672.161510 -1545.666991 35445 gdb_35446 C#CC1CC2NC12C#N 2.46012 1.438710 1.095880 3.4461 77.70 -0.2576 0.0006 0.2581 1107.9189 0.112372 -379.600698 -379.592713 -379.591769 -379.633371 30.108 -1571.241120 -1579.563145 -1587.860069 -1468.870557 35446 gdb_35447 C#CC1CC2OC12C#C 2.42602 1.479010 1.101940 1.9988 79.36 -0.2476 0.0124 0.2601 1109.8941 0.109627 -383.377818 -383.369542 -383.368598 -383.410653 31.575 -1592.257024 -1600.397071 -1608.693995 -1490.348308 35447 gdb_35448 C#CC1CC2OC12C#N 2.45632 1.473710 1.104620 4.1520 73.62 -0.2734 -0.0106 0.2627 1086.0706 0.099375 -399.480495 -399.472587 -399.471643 -399.513158 29.433 -1508.083595 -1515.565384 -1523.269312 -1412.444320 35448 gdb_35449 C#CC1CN2CC12C#C 2.48802 1.419100 1.095050 1.1429 82.68 -0.2396 0.0108 0.2504 1130.4875 0.122430 -363.494111 -363.485764 -363.484820 -363.526952 32.116 -1652.960990 -1661.945036 -1670.834956 -1544.318474 35449 gdb_35450 C#CC1CN2CC12C#N 2.51651 1.416310 1.099660 4.3384 76.66 -0.2652 -0.0109 0.2543 1105.4367 0.112251 -379.598256 -379.590292 -379.589348 -379.630916 29.923 -1569.708743 -1578.043945 -1586.340869 -1467.330023 35450 gdb_35451 C#CC1NC2CC12C#N 2.44360 1.436220 1.095710 3.3172 77.27 -0.2446 0.0044 0.2490 1107.0260 0.112414 -379.596819 -379.588825 -379.587881 -379.629504 30.230 -1568.807013 -1577.123390 -1585.420314 -1466.443980 35451 gdb_35452 C#CC1OC2CC12C#C 2.54480 1.412700 1.099750 1.1935 79.12 -0.2380 0.0100 0.2480 1112.5477 0.109736 -383.371248 -383.363003 -383.362059 -383.404001 31.578 -1588.134290 -1596.293790 -1604.590714 -1486.174118 35452 gdb_35453 C#CC1OC2CC12C#N 2.57524 1.409980 1.103930 2.8874 73.40 -0.2669 -0.0072 0.2598 1087.1330 0.099615 -399.476480 -399.468628 -399.467684 -399.509059 29.317 -1505.564146 -1513.081076 -1520.785004 -1409.872161 35453 gdb_35454 N#CC1CC2CC12C#N 2.47343 1.416190 1.106830 4.8845 75.06 -0.2943 -0.0086 0.2856 1098.1473 0.113792 -379.671883 -379.664146 -379.663201 -379.704445 28.716 -1615.910349 -1624.387995 -1632.684292 -1513.470132 35454 gdb_35455 N#CC1CC2NC12C#N 2.49547 1.440250 1.103810 5.3415 72.26 -0.2759 -0.0159 0.2600 1080.3884 0.102092 -395.706073 -395.698455 -395.697511 -395.738548 28.031 -1488.760710 -1496.423850 -1504.127778 -1392.643274 35455 gdb_35456 N#CC1CC2OC12C#N 2.49330 1.473800 1.111430 5.5720 68.26 -0.3032 -0.0278 0.2754 1059.6482 0.089088 -415.584687 -415.577146 -415.576202 -415.617152 27.359 -1424.860841 -1431.683746 -1438.794678 -1335.474694 35456 gdb_35457 N#CC1CN2CC12C#N 2.54088 1.420850 1.106560 3.4855 71.38 -0.2878 -0.0282 0.2597 1078.3545 0.101910 -395.702438 -395.694826 -395.693882 -395.734924 27.884 -1486.479715 -1494.146620 -1501.850548 -1390.369181 35457 gdb_35458 N#CC1NC2CC12C#N 2.47551 1.436430 1.101200 4.7703 71.80 -0.2643 -0.0135 0.2508 1081.1724 0.102011 -395.700766 -395.693112 -395.692168 -395.733271 28.254 -1485.430520 -1493.071069 -1500.774997 -1389.331909 35458 gdb_35459 N#CC1OC2CC12C#N 2.60817 1.411940 1.111260 3.4688 67.97 -0.2910 -0.0297 0.2613 1060.7186 0.089159 -415.578120 -415.570601 -415.569657 -415.610526 27.364 -1420.739989 -1427.576700 -1434.687632 -1331.316819 35459 gdb_35460 C#CC1CC2CC1C=C2 3.20649 1.447180 1.358970 0.7487 84.45 -0.2346 0.0187 0.2533 1028.7579 0.161588 -348.730900 -348.723607 -348.722663 -348.762338 30.343 -1949.809770 -1962.121497 -1972.790405 -1820.538523 35460 gdb_35461 C#CC1CC2OC1C=C2 3.31144 1.476780 1.374120 1.1399 76.69 -0.2461 0.0074 0.2536 985.1253 0.137414 -384.652064 -384.644974 -384.644030 -384.683423 28.933 -1764.006238 -1774.667616 -1784.150532 -1647.800356 35461 gdb_35462 C#CC1OC2CC1C=C2 3.31074 1.516740 1.420710 1.7167 77.28 -0.2444 0.0049 0.2493 970.7372 0.137139 -384.647088 -384.640022 -384.639078 -384.678365 28.958 -1760.883753 -1771.560191 -1781.043107 -1644.626415 35462 gdb_35463 C#CC1OC2OC1C=C2 3.44013 1.542260 1.435290 1.6661 69.42 -0.2490 -0.0061 0.2429 928.5737 0.112977 -420.570992 -420.564148 -420.563204 -420.602156 27.502 -1576.799595 -1585.837607 -1594.134531 -1473.586287 35463 gdb_35464 N#CC1CC2CC1C=C2 3.20418 1.466580 1.375770 4.1678 79.14 -0.2527 0.0039 0.2566 998.4812 0.151496 -364.840460 -364.833558 -364.832614 -364.871704 28.141 -1869.955485 -1881.623387 -1891.699299 -1746.939875 35464 gdb_35465 N#CC1CC2OC1C=C2 3.30650 1.497510 1.391810 2.8999 71.59 -0.2656 -0.0081 0.2576 954.9971 0.127214 -400.760630 -400.753912 -400.752967 -400.791810 26.796 -1683.528208 -1693.533839 -1702.423132 -1573.587377 35465 gdb_35466 N#CC1NC2CC1C=C2 3.26391 1.503130 1.402790 4.8864 75.49 -0.2454 -0.0008 0.2446 969.5941 0.139636 -380.872917 -380.866082 -380.865138 -380.904103 27.741 -1741.718373 -1752.539138 -1762.022054 -1625.043742 35466 gdb_35467 N#CC1OC2CC1C=C2 3.30923 1.539440 1.439500 4.5558 72.05 -0.2650 -0.0119 0.2531 940.8449 0.126856 -400.754443 -400.747735 -400.746790 -400.785547 26.885 -1679.645810 -1689.657716 -1698.547009 -1569.657288 35467 gdb_35468 N#CC1OC2OC1C=C2 3.43732 1.565850 1.454380 3.0325 64.42 -0.2707 -0.0237 0.2470 898.9763 0.102595 -436.676934 -436.670433 -436.669489 -436.707937 25.479 -1494.674982 -1503.039050 -1510.742978 -1397.738019 35468 gdb_35469 C#CC1CC2CC2C=C1 3.89679 1.141590 0.963670 0.8956 87.01 -0.2351 0.0139 0.2491 1239.4435 0.160321 -348.719338 -348.711329 -348.710385 -348.751783 31.971 -1942.554511 -1954.416941 -1965.085849 -1813.915166 35469 gdb_35470 C#CC1CC2NC2C=C1 3.93275 1.151710 0.969450 1.9186 83.34 -0.2405 0.0060 0.2466 1213.9266 0.148932 -364.759157 -364.751290 -364.750346 -364.791530 31.137 -1818.937120 -1829.999477 -1840.075389 -1696.629969 35470 gdb_35471 C#CC1CC2OC2C=C1 3.91496 1.163080 0.978550 1.7918 78.99 -0.2483 -0.0069 0.2413 1188.4269 0.136138 -384.642086 -384.634300 -384.633355 -384.674492 30.385 -1757.744953 -1767.969584 -1777.451873 -1642.196073 35471 gdb_35472 C#CC1OC2CC2C=C1 3.93127 1.227420 1.027080 1.5222 80.29 -0.2397 0.0033 0.2430 1157.8335 0.135606 -384.632024 -384.624244 -384.623300 -384.664320 30.601 -1751.430957 -1761.659354 -1771.142270 -1635.813052 35472 gdb_35473 N#CC1CC2CC2C=C1 3.90082 1.147040 0.966400 4.4092 81.51 -0.2529 -0.0034 0.2496 1209.8368 0.150130 -364.828080 -364.820439 -364.819495 -364.860358 29.849 -1862.186923 -1873.391096 -1883.467008 -1739.820158 35473 gdb_35474 N#CC1CC2CN2C=N1 4.38625 1.174970 0.998950 5.5873 74.52 -0.2609 -0.0147 0.2462 1142.3021 0.126881 -396.922383 -396.915117 -396.914173 -396.954255 27.817 -1624.154562 -1633.815690 -1642.705610 -1514.287776 35474 gdb_35475 N#CC1CC2NC2C=C1 3.93591 1.157540 0.972280 5.1452 77.86 -0.2564 -0.0111 0.2453 1184.4086 0.138735 -380.867484 -380.859988 -380.859044 -380.899686 29.015 -1738.309117 -1748.715098 -1758.198014 -1622.272035 35475 gdb_35476 N#CC1CC2OC2C=C1 3.91870 1.168930 0.981350 3.9302 73.62 -0.2686 -0.0245 0.2441 1159.2968 0.125917 -400.749521 -400.742100 -400.741156 -400.781753 28.283 -1676.557211 -1686.121703 -1695.011623 -1567.276519 35476 gdb_35477 N#CC1CN2CC2C=C1 3.98346 1.181820 0.988980 3.8856 78.38 -0.2375 -0.0118 0.2257 1168.9410 0.138208 -380.860357 -380.852865 -380.851921 -380.892504 28.920 -1733.836860 -1744.245352 -1753.728268 -1617.765265 35477 gdb_35478 N#CC1NC2CC2C=C1 2.73449 1.527050 1.369550 4.6878 76.75 -0.2294 -0.0073 0.2222 1003.3467 0.138860 -380.862735 -380.855345 -380.854401 -380.894497 29.226 -1735.329076 -1745.801574 -1755.284490 -1619.015891 35478 gdb_35479 N#CC1OC2CC2C=C1 2.81744 1.536220 1.365930 3.9092 73.34 -0.2499 -0.0154 0.2345 986.7317 0.125709 -400.739462 -400.732119 -400.731175 -400.771332 28.472 -1670.245098 -1679.858536 -1688.748456 -1560.737247 35479 gdb_35480 C#CC1CC2CC3C2C13 3.10095 1.487380 1.418710 0.9409 83.06 -0.2466 0.0582 0.3048 1009.7512 0.161159 -348.701219 -348.693933 -348.692989 -348.732719 30.108 -1931.184675 -1943.500795 -1954.169703 -1801.952334 35480 gdb_35481 C#CC1CC2CC3C2N13 3.14415 1.555700 1.476820 1.6452 79.67 -0.2387 0.0467 0.2854 968.4128 0.149204 -364.738734 -364.731603 -364.730659 -364.770067 29.225 -1806.121504 -1817.645707 -1827.721619 -1683.161743 35481 gdb_35482 C#CC1CC2OC3C2C13 3.28257 1.504680 1.439710 2.0951 75.87 -0.2267 0.0577 0.2844 967.6518 0.136730 -384.616835 -384.609756 -384.608812 -384.648294 28.697 -1741.899723 -1752.568004 -1762.050920 -1625.756592 35482 gdb_35483 C#CC1OC2CC3C2C13 3.25643 1.524860 1.465690 1.8061 76.03 -0.2466 0.0389 0.2856 959.9872 0.136880 -384.620365 -384.613341 -384.612397 -384.651680 28.610 -1744.114830 -1754.817623 -1764.300539 -1627.881338 35483 gdb_35484 C#CC1OC2CN3C2C13 3.34449 1.553140 1.475560 0.6984 72.30 -0.2395 0.0303 0.2698 934.2222 0.125148 -400.653813 -400.646922 -400.645978 -400.685012 27.732 -1616.499580 -1626.396651 -1635.286571 -1506.570670 35484 gdb_35485 N#CC1CC2CC3C1N23 3.16693 1.523610 1.455120 2.5449 73.95 -0.2511 0.0290 0.2802 955.5414 0.139409 -380.854821 -380.847997 -380.847053 -380.886138 27.083 -1730.362970 -1741.190638 -1750.673554 -1613.770543 35485 gdb_35486 N#CC1CC2CC3C2C13 3.10760 1.506390 1.436220 4.3002 77.78 -0.2709 0.0396 0.3106 980.2409 0.151012 -364.810892 -364.803988 -364.803043 -364.842219 27.937 -1851.401299 -1863.067946 -1873.143230 -1728.437772 35486 gdb_35487 N#CC1CC2CC3C2N13 3.14741 1.579160 1.498480 4.3515 74.40 -0.2588 0.0271 0.2859 938.6695 0.138967 -380.846554 -380.839788 -380.838844 -380.877717 27.121 -1725.175353 -1736.039417 -1745.522333 -1608.486290 35487 gdb_35488 N#CC1CC2CN3C2C13 3.19984 1.530430 1.444300 4.7087 74.11 -0.2439 0.0316 0.2755 955.3070 0.139282 -380.844943 -380.838163 -380.837218 -380.876159 27.084 -1724.164436 -1735.019714 -1744.502003 -1607.508631 35488 gdb_35489 N#CC1CC2OC3C2C13 3.28643 1.532410 1.463630 5.3153 70.64 -0.2448 0.0384 0.2832 935.6246 0.126562 -400.725944 -400.719252 -400.718308 -400.757193 26.533 -1661.762431 -1671.784377 -1680.674297 -1551.864898 35489 gdb_35490 N#CC1CN2CC3C1C23 3.23580 1.524770 1.463620 3.5640 74.58 -0.2388 0.0337 0.2725 949.6441 0.139339 -380.841864 -380.835141 -380.834196 -380.873007 27.008 -1722.232336 -1733.123382 -1742.605671 -1605.530722 35490 gdb_35491 N#CC1NC2CC3C2C13 3.18584 1.532610 1.457610 5.0451 74.27 -0.2486 0.0295 0.2781 953.7104 0.139483 -380.847062 -380.840288 -380.839343 -380.878260 27.396 -1725.494128 -1736.353171 -1745.835460 -1608.827027 35491 gdb_35492 N#CC1NC2CN3C2C13 3.28049 1.556020 1.464280 5.2516 70.56 -0.2474 0.0210 0.2684 929.5406 0.127702 -396.880146 -396.873496 -396.872552 -396.911229 26.554 -1597.650464 -1607.698138 -1616.588058 -1487.288574 35492 gdb_35493 N#CC1OC2CC3C2C13 3.25731 1.548850 1.488180 4.5222 70.77 -0.2704 0.0190 0.2894 929.6579 0.126615 -400.727578 -400.720911 -400.719967 -400.758728 26.532 -1662.787781 -1672.825415 -1681.715335 -1552.828124 35493 gdb_35494 N#CC1OC2CN3C2C13 3.35143 1.573080 1.495380 4.1636 67.12 -0.2572 0.0094 0.2666 905.5735 0.114790 -416.759403 -416.752856 -416.751911 -416.790445 25.713 -1534.154083 -1543.377838 -1551.674135 -1430.504029 35494 gdb_35495 C#CC1CC2CC=CC12 3.22131 1.348300 1.135930 0.8721 86.13 -0.2364 0.0211 0.2575 1125.1109 0.160345 -348.723907 -348.716109 -348.715165 -348.756242 31.137 -1945.421600 -1957.416434 -1968.085342 -1816.713229 35495 gdb_35496 C#CC1CC2OC=NC12 3.21919 1.455000 1.224460 1.7910 73.74 -0.2466 0.0123 0.2589 1023.7942 0.125184 -400.713415 -400.706019 -400.705075 -400.745796 28.413 -1653.900371 -1663.480551 -1672.370471 -1544.713177 35496 gdb_35497 C#CC1CN2CC=CC12 3.31780 1.379950 1.161050 0.8450 82.54 -0.2193 0.0143 0.2336 1089.9390 0.148708 -364.758924 -364.751282 -364.750338 -364.791152 30.127 -1818.790911 -1829.994457 -1840.070369 -1696.392770 35497 gdb_35498 C#CC1OC2CC=CC12 3.05900 1.477190 1.241690 1.7089 78.74 -0.2449 0.0117 0.2566 1042.1441 0.136339 -384.645334 -384.637803 -384.636859 -384.677496 29.438 -1759.783102 -1770.167748 -1779.650665 -1644.081110 35498 gdb_35499 N#CC1CC2CC=CC12 3.21392 1.366460 1.148810 4.2976 80.69 -0.2529 0.0067 0.2596 1093.3964 0.150222 -364.832946 -364.825521 -364.824577 -364.865139 28.963 -1865.240382 -1876.580097 -1886.656009 -1742.820279 35499 gdb_35500 N#CC1CC2CN=CN12 3.29073 1.460380 1.196450 4.3338 73.26 -0.2433 -0.0085 0.2347 1025.1509 0.127149 -396.926584 -396.919374 -396.918430 -396.958729 27.102 -1626.790727 -1636.486996 -1645.376916 -1517.095251 35500 gdb_35501 N#CC1CC2OC=NC12 3.20158 1.484130 1.246450 4.8730 68.49 -0.2654 -0.0029 0.2625 990.2092 0.115032 -416.820879 -416.813870 -416.812926 -416.853052 26.249 -1572.730827 -1581.664672 -1589.961596 -1469.790485 35501 gdb_35502 N#CC1CN2CC=CC12 3.31034 1.398840 1.174320 3.1680 77.23 -0.2357 -0.0006 0.2351 1058.5611 0.138547 -380.866929 -380.859659 -380.858715 -380.899006 27.976 -1737.960849 -1748.508648 -1757.991564 -1621.845329 35502 gdb_35503 N#CC1NC2CC=CC12 3.21175 1.405200 1.180350 4.7240 77.35 -0.2455 0.0047 0.2503 1061.5587 0.138672 -380.870778 -380.863482 -380.862538 -380.902768 28.382 -1740.376131 -1750.907615 -1760.390531 -1624.206018 35503 gdb_35504 N#CC1OC2CC=CC12 3.04032 1.506950 1.262100 4.3746 73.41 -0.2623 -0.0056 0.2567 1009.4776 0.126049 -400.751303 -400.744125 -400.743181 -400.783298 27.391 -1677.675432 -1687.392409 -1696.282329 -1568.246020 35504 gdb_35505 C#CC1CC2CC1CO2 3.15145 1.406470 1.323340 1.6262 79.86 -0.2403 0.0493 0.2896 1043.7941 0.161434 -385.869036 -385.861614 -385.860670 -385.900744 30.259 -1899.815500 -1912.045651 -1922.714559 -1770.457658 35505 gdb_35506 C#CC1CC2CCC1C2 2.98961 1.394990 1.304820 0.7886 86.71 -0.2531 0.0539 0.3070 1088.8513 0.185595 -349.949144 -349.941449 -349.940505 -349.981140 31.744 -2086.417224 -2100.253798 -2112.108698 -1944.125166 35506 gdb_35507 C#CC1CC2CCC1O2 3.09921 1.414250 1.311120 1.0102 79.17 -0.2486 0.0496 0.2982 1048.3789 0.161703 -385.874837 -385.867357 -385.866413 -385.906771 30.255 -1903.455680 -1915.649435 -1926.318343 -1774.239654 35507 gdb_35508 C#CC1CC2COC1C2 3.11549 1.446690 1.345980 2.0408 79.88 -0.2381 0.0531 0.2912 1034.5214 0.161425 -385.868079 -385.860631 -385.859687 -385.899868 30.221 -1899.214974 -1911.428810 -1922.097718 -1769.907960 35508 gdb_35509 C#CC1CC2COC1O2 3.22432 1.475020 1.360270 1.7183 72.12 -0.2505 0.0499 0.3005 991.3918 0.137617 -421.797380 -421.790174 -421.789229 -421.829079 28.598 -1718.517483 -1729.105442 -1738.587731 -1602.268930 35509 gdb_35510 C#CC1CC2OCC1O2 3.26488 1.434030 1.337000 1.2667 72.15 -0.2555 0.0435 0.2990 1000.5331 0.137676 -421.798316 -421.791144 -421.790200 -421.829923 28.604 -1719.104831 -1729.714126 -1739.197042 -1602.798548 35510 gdb_35511 C#CC1OC2CC1CO2 3.25774 1.475960 1.387580 2.4966 72.58 -0.2526 0.0309 0.2836 983.8883 0.137445 -421.793804 -421.786695 -421.785751 -421.825287 28.571 -1716.273511 -1726.922338 -1736.405254 -1599.889416 35511 gdb_35512 C#CC1OC2CCC1C2 3.07774 1.463190 1.371090 1.7492 79.78 -0.2419 0.0374 0.2792 1027.0036 0.161195 -385.868585 -385.861141 -385.860196 -385.900333 30.342 -1899.532494 -1911.748839 -1922.417120 -1770.199751 35512 gdb_35513 C#CC1OC2CCC1O2 3.20121 1.484290 1.379750 1.6706 72.10 -0.2514 0.0285 0.2799 986.1777 0.137414 -421.798186 -421.790991 -421.790047 -421.829822 28.705 -1719.023255 -1729.618117 -1739.101033 -1602.735170 35513 gdb_35514 C#CC1OC2COC1C2 3.20511 1.520300 1.413980 1.5913 72.95 -0.2431 0.0353 0.2784 973.2717 0.136992 -421.785122 -421.777916 -421.776971 -421.816708 28.819 -1710.825477 -1721.413437 -1730.895725 -1594.506017 35514 gdb_35515 N#CC1CC2CC1CO2 3.15315 1.421520 1.336660 4.3697 74.51 -0.2551 0.0301 0.2852 1014.5941 0.151214 -401.977425 -401.970362 -401.969418 -402.008985 28.140 -1819.226402 -1830.792648 -1840.868560 -1696.153062 35515 gdb_35516 N#CC1CC2CCC1C2 2.98467 1.413880 1.320920 4.2044 81.27 -0.3011 0.0357 0.3367 1057.9672 0.175455 -366.058588 -366.051265 -366.050321 -366.090423 29.590 -2006.490148 -2019.670974 -2030.932879 -1870.474435 35516 gdb_35517 N#CC1CC2CCC1O2 3.08956 1.434780 1.328170 2.9682 73.92 -0.2739 0.0304 0.3044 1017.4175 0.151460 -401.983243 -401.976119 -401.975174 -402.015024 28.157 -1822.877249 -1834.405217 -1844.480502 -1699.942589 35517 gdb_35518 N#CC1CC2CCN1C2 3.08903 1.454870 1.365000 4.3706 77.80 -0.2461 0.0206 0.2667 1019.4872 0.163841 -382.086351 -382.079247 -382.078303 -382.117898 28.696 -1875.307509 -1887.736580 -1898.405488 -1745.488447 35518 gdb_35519 N#CC1CC2COC1C2 3.12225 1.462900 1.361300 5.2892 74.58 -0.2587 0.0341 0.2928 1004.9493 0.151281 -401.976995 -401.969929 -401.968985 -402.008577 28.077 -1818.956573 -1830.520937 -1840.596849 -1695.897038 35519 gdb_35520 N#CC1CC2COC1O2 3.23085 1.491340 1.375730 4.1688 67.04 -0.2745 0.0297 0.3043 962.2496 0.127352 -437.905234 -437.898389 -437.897445 -437.936747 26.522 -1637.592667 -1647.517977 -1656.407897 -1527.604772 35520 gdb_35521 N#CC1CC2OCC1O2 3.26395 1.450450 1.351170 2.7443 67.01 -0.2715 0.0231 0.2945 971.4383 0.127350 -437.905474 -437.898644 -437.897699 -437.936945 26.543 -1637.743269 -1647.677992 -1656.567284 -1527.729019 35521 gdb_35522 N#CC1CN2CCC1C2 3.09834 1.440870 1.348250 3.4755 78.00 -0.2409 0.0309 0.2719 1023.1196 0.164144 -382.089629 -382.082549 -382.081604 -382.121173 28.557 -1877.364483 -1889.808614 -1900.476895 -1747.543539 35522 gdb_35523 N#CC1NC2CCC1C2 3.04744 1.444720 1.346730 4.8789 77.84 -0.2438 0.0303 0.2741 1028.5642 0.163870 -382.094353 -382.087156 -382.086212 -382.125989 29.106 -1880.328836 -1892.699548 -1903.368456 -1750.565622 35523 gdb_35524 N#CC1NC2CNC1C2 3.12943 1.466300 1.362970 6.0564 74.66 -0.2338 0.0320 0.2658 1003.2553 0.152342 -398.129887 -398.122771 -398.121827 -398.161447 28.591 -1754.022569 -1765.554930 -1775.630842 -1630.589039 35524 gdb_35525 N#CC1NC2COC1C2 3.17979 1.497680 1.388680 5.8938 71.11 -0.2544 0.0281 0.2825 975.6052 0.139524 -418.011316 -418.004334 -418.003390 -418.042811 27.669 -1691.889138 -1702.617032 -1712.099948 -1575.152384 35525 gdb_35526 N#CC1OC2CC1CO2 3.25360 1.498480 1.405950 4.8729 67.29 -0.2720 0.0103 0.2822 953.7444 0.127103 -437.899482 -437.892716 -437.891772 -437.930804 26.544 -1633.983235 -1643.958118 -1652.848038 -1523.875486 35526 gdb_35527 N#CC1OC2CCC1C2 3.07175 1.486280 1.390130 4.6056 74.38 -0.2667 0.0173 0.2840 996.1725 0.150930 -401.975610 -401.968523 -401.967579 -402.007175 28.278 -1818.087473 -1829.638659 -1839.714571 -1695.017271 35527 gdb_35528 N#CC1OC2CCC1O2 3.19364 1.508350 1.399020 3.1501 66.92 -0.2792 0.0075 0.2867 955.5462 0.127055 -437.903818 -437.896969 -437.896024 -437.935284 26.688 -1636.704114 -1646.626914 -1655.516207 -1526.686726 35528 gdb_35529 N#CC1OC2CNC1C2 3.15969 1.507020 1.405270 5.7588 71.19 -0.2427 0.0207 0.2634 971.5808 0.139403 -418.010630 -418.003624 -418.002680 -418.042123 27.758 -1691.458667 -1702.171501 -1711.654417 -1574.720658 35529 gdb_35530 N#CC1OC2COC1C2 3.21504 1.538550 1.430880 5.1311 67.71 -0.2665 0.0145 0.2810 944.4861 0.126672 -437.891391 -437.884539 -437.883595 -437.922788 26.788 -1628.906060 -1638.826977 -1647.716897 -1518.845374 35530 gdb_35531 C#CC1CC2CCC2=C1 4.33643 1.047000 0.951780 1.1432 89.14 -0.2303 0.0139 0.2442 1277.1102 0.159742 -348.704723 -348.696724 -348.695779 -348.737217 31.784 -1933.383467 -1945.252172 -1955.920453 -1804.774870 35531 gdb_35532 C#CC1CC2CNC2=N1 4.62774 1.092150 0.982570 2.9665 80.67 -0.2328 0.0154 0.2481 1202.8657 0.137303 -380.811116 -380.803489 -380.802545 -380.843202 30.003 -1702.937689 -1713.261467 -1722.744383 -1586.827816 35532 gdb_35533 C#CC1CC2COC2=N1 4.72809 1.095970 0.984310 3.8578 76.25 -0.2533 0.0055 0.2588 1182.3238 0.124716 -400.684768 -400.677282 -400.676338 -400.716794 29.044 -1635.924121 -1645.447825 -1654.337745 -1526.514161 35533 gdb_35534 C#CC1CC2OCC2=C1 4.57365 1.056200 0.962620 1.2207 81.35 -0.2457 -0.0050 0.2407 1224.4432 0.135857 -384.616718 -384.608981 -384.608036 -384.649023 30.118 -1741.826305 -1752.081684 -1761.563973 -1626.214046 35534 gdb_35535 C#CC1OC2CCC2=C1 3.93814 1.156050 1.088780 1.7276 81.56 -0.2372 -0.0014 0.2358 1157.5437 0.135466 -384.619716 -384.611948 -384.611004 -384.652215 30.242 -1743.707576 -1753.943503 -1763.426419 -1628.217055 35535 gdb_35536 N#CC1CC2CCC2=C1 4.33971 1.052670 0.955540 4.5949 83.47 -0.2485 -0.0031 0.2454 1245.9973 0.149599 -364.813796 -364.806178 -364.805234 -364.846108 29.628 -1853.223585 -1864.442191 -1874.518103 -1730.878155 35536 gdb_35537 N#CC1CC2CNC2=N1 4.61746 1.099790 0.988440 5.7800 75.08 -0.2505 -0.0023 0.2482 1171.3533 0.127103 -396.919037 -396.911780 -396.910835 -396.950948 27.883 -1622.054917 -1631.721693 -1640.610985 -1512.212604 35537 gdb_35538 N#CC1CC2COC2=N1 4.72388 1.102780 0.989260 6.2253 70.68 -0.2752 -0.0137 0.2615 1151.6850 0.114483 -416.791406 -416.784290 -416.783346 -416.823251 26.936 -1554.236254 -1563.102956 -1571.399880 -1451.090090 35538 gdb_35539 N#CC1CC2OCC2=C1 4.58861 1.060920 0.965060 3.7692 75.77 -0.2634 -0.0229 0.2406 1194.5269 0.125664 -400.724352 -400.716992 -400.716048 -400.756466 27.989 -1660.763437 -1670.366207 -1679.256127 -1551.408698 35539 gdb_35540 N#CC1CN2CCC2=N1 4.67025 1.107580 0.996310 5.7276 75.28 -0.2456 -0.0018 0.2438 1172.2058 0.126810 -396.924495 -396.917144 -396.916200 -396.956617 27.645 -1625.479861 -1635.087651 -1643.977571 -1515.769952 35540 gdb_35541 N#CC1NC2CCC2=C1 4.13668 1.107970 1.024320 4.8057 80.07 -0.2339 -0.0091 0.2248 1184.3870 0.137943 -380.849980 -380.842450 -380.841506 -380.882239 29.157 -1727.325199 -1737.709845 -1747.192761 -1611.323885 35541 gdb_35542 N#CC1OC2CCC2=C1 3.90543 1.169500 1.103720 4.6642 76.00 -0.2563 -0.0204 0.2359 1123.8241 0.125209 -400.726169 -400.718769 -400.717825 -400.758466 28.170 -1661.903621 -1671.481291 -1680.371211 -1552.663716 35542 gdb_35543 C#CC1CC2CCC2C1 2.39318 1.551110 1.396860 0.7251 85.98 -0.2544 0.0480 0.3024 1071.2132 0.184256 -349.927522 -349.919387 -349.918443 -349.960017 32.685 -2072.849225 -2086.409694 -2098.264594 -1930.870293 35543 gdb_35544 C#CC1CC2CCC2O1 2.51645 1.565440 1.421650 1.5188 78.99 -0.2484 0.0375 0.2859 1028.0581 0.160018 -385.849674 -385.841731 -385.840787 -385.882262 31.215 -1887.665671 -1899.568889 -1910.237797 -1758.860036 35544 gdb_35545 C#CC1CC2COC2C1 2.49959 1.586670 1.432290 2.0667 79.23 -0.2397 0.0493 0.2889 1020.1345 0.160411 -385.851791 -385.843941 -385.842997 -385.884054 30.931 -1888.994108 -1900.955684 -1911.624592 -1759.984532 35545 gdb_35546 C#CC1CC2OCC2O1 2.62415 1.601700 1.457290 1.0278 72.31 -0.2512 0.0342 0.2854 977.6570 0.136285 -421.772007 -421.764416 -421.763472 -421.804160 29.399 -1702.595697 -1712.942065 -1722.424981 -1586.632034 35546 gdb_35547 C#CC1OC2CCC2O1 2.63163 1.607000 1.461790 1.3907 71.88 -0.2578 0.0316 0.2895 978.5537 0.135840 -421.773782 -421.766093 -421.765149 -421.806229 29.664 -1703.709525 -1713.994398 -1723.477314 -1587.930350 35547 gdb_35548 N#CC1CC2CCC2C1 2.40572 1.572470 1.420270 3.9982 80.78 -0.2929 0.0306 0.3235 1040.9193 0.174045 -366.037249 -366.029474 -366.028529 -366.069621 30.545 -1993.099733 -2005.996926 -2017.258202 -1857.420992 35548 gdb_35549 N#CC1CC2CCC2N1 2.46838 1.592010 1.434360 3.1650 77.59 -0.2366 0.0307 0.2672 1015.1632 0.162481 -382.078241 -382.070506 -382.069562 -382.110654 30.129 -1870.218411 -1882.251524 -1892.920432 -1740.942772 35549 gdb_35550 N#CC1CC2CCC2O1 2.52473 1.589670 1.444650 3.9501 73.89 -0.2710 0.0186 0.2897 998.1464 0.149710 -401.957141 -401.949541 -401.948597 -401.989572 29.176 -1806.498010 -1817.727283 -1827.803195 -1683.971230 35550 gdb_35551 N#CC1CC2CCN2C1 2.52746 1.556760 1.422630 3.0823 77.92 -0.2222 0.0277 0.2499 1019.8935 0.162302 -382.073563 -382.065857 -382.064913 -382.106134 29.694 -1867.282924 -1879.334234 -1890.003142 -1738.106431 35551 gdb_35552 N#CC1CC2COC2C1 2.51725 1.610210 1.458330 5.0816 74.12 -0.2557 0.0316 0.2874 989.4888 0.150200 -401.960865 -401.953376 -401.952432 -401.992988 28.804 -1808.834853 -1820.133780 -1830.209692 -1686.114800 35552 gdb_35553 N#CC1CC2OCC2N1 2.57832 1.634910 1.475710 4.0939 70.97 -0.2480 0.0278 0.2758 963.0007 0.138699 -418.000925 -417.993523 -417.992578 -418.032968 28.336 -1685.368692 -1695.833032 -1705.315321 -1568.975813 35553 gdb_35554 N#CC1CC2OCC2O1 2.63740 1.628380 1.483110 4.4301 67.31 -0.2683 0.0149 0.2831 947.4217 0.125875 -437.878569 -437.871292 -437.870348 -437.910631 27.408 -1620.860140 -1630.514366 -1639.404286 -1511.216747 35554 gdb_35555 N#CC1OC2CCC2O1 2.62884 1.642420 1.488890 3.6794 66.86 -0.2849 0.0130 0.2979 947.3689 0.125460 -437.879243 -437.871890 -437.870945 -437.911489 27.705 -1621.283081 -1630.889616 -1639.778908 -1511.755150 35555 gdb_35556 C#CC1CC2CCC=C12 3.51349 1.193870 0.991340 0.7154 88.61 -0.2281 0.0162 0.2443 1228.8408 0.159863 -348.705963 -348.697949 -348.697005 -348.738509 31.677 -1934.161578 -1946.020871 -1956.689779 -1805.585611 35556 gdb_35557 C#CC1CC2OCC=C12 3.76238 1.213880 1.016540 0.9101 81.30 -0.2334 0.0000 0.2334 1165.7143 0.135711 -384.621693 -384.613911 -384.612967 -384.654083 30.120 -1744.948162 -1755.175303 -1764.658219 -1629.389242 35557 gdb_35558 C#CC1OC2CCC=C12 3.45662 1.271590 1.069030 1.7205 80.64 -0.2432 -0.0010 0.2422 1145.2576 0.135790 -384.617734 -384.609980 -384.609036 -384.650105 30.085 -1742.463854 -1752.708566 -1762.191482 -1626.893011 35558 gdb_35559 N#CC1CC2CCC=C12 3.50946 1.205020 0.999650 4.1188 83.13 -0.2447 -0.0015 0.2433 1196.4584 0.149708 -364.814004 -364.806374 -364.805430 -364.846355 29.521 -1853.354107 -1864.565182 -1874.641094 -1731.033150 35559 gdb_35560 N#CC1CC2OCC=C12 3.75870 1.226040 1.025100 2.9088 75.96 -0.2489 -0.0182 0.2307 1133.5532 0.125528 -400.728713 -400.721313 -400.720369 -400.760910 27.974 -1663.500004 -1673.077673 -1681.967593 -1554.197348 35560 gdb_35561 N#CC1CN2CCN=C12 3.68627 1.256230 1.046070 4.9028 75.00 -0.2427 -0.0044 0.2383 1127.7860 0.127047 -396.922125 -396.914787 -396.913842 -396.954247 27.494 -1623.992664 -1633.608612 -1642.497905 -1514.282756 35561 gdb_35562 N#CC1NC2CCC=C12 3.51564 1.239260 1.031790 4.5480 79.52 -0.2439 -0.0107 0.2331 1157.9916 0.138145 -380.846579 -380.839086 -380.838141 -380.878797 28.868 -1725.191041 -1735.598905 -1745.081194 -1609.163999 35562 gdb_35563 N#CC1OC2CCC=C12 3.44092 1.289740 1.082030 4.3520 75.24 -0.2611 -0.0202 0.2408 1112.0373 0.125478 -400.722730 -400.715335 -400.714390 -400.754922 28.036 -1659.745617 -1669.326425 -1678.215717 -1550.439825 35563 gdb_35564 C#CC1CC2CCCC12 2.71608 1.443220 1.213390 0.7425 86.96 -0.2530 0.0510 0.3040 1123.0551 0.184299 -349.931689 -349.923578 -349.922634 -349.964370 32.650 -2075.464055 -2089.039584 -2100.894484 -1933.601840 35564 gdb_35565 C#CC1CC2CCOC12 2.79115 1.503160 1.253470 1.8106 80.10 -0.2383 0.0495 0.2878 1067.3628 0.160355 -385.852654 -385.844745 -385.843800 -385.885266 31.067 -1889.535648 -1901.460202 -1912.128482 -1760.745073 35565 gdb_35566 C#CC1CC2COCC12 3.20636 1.276720 1.065930 1.4980 80.41 -0.2454 0.0434 0.2887 1160.4849 0.160503 -385.846109 -385.838131 -385.837187 -385.878923 30.996 -1885.428602 -1897.309857 -1907.978765 -1756.764784 35566 gdb_35567 C#CC1CC2OCCC12 2.82811 1.459190 1.233900 1.0753 79.66 -0.2449 0.0457 0.2906 1073.1939 0.160370 -385.853452 -385.845574 -385.844630 -385.886063 31.082 -1890.036400 -1901.980407 -1912.649315 -1761.245198 35567 gdb_35568 C#CC1CC2OCOC12 2.91068 1.522930 1.278490 1.2113 72.74 -0.2490 0.0432 0.2922 1017.1640 0.136347 -421.776785 -421.769122 -421.768177 -421.809268 29.476 -1705.593935 -1715.895123 -1725.377411 -1589.837350 35568 gdb_35569 C#CC1OC2CCCC12 2.77218 1.507660 1.277560 1.7673 80.00 -0.2494 0.0226 0.2720 1060.9278 0.160345 -385.856023 -385.848192 -385.847248 -385.888362 30.966 -1891.649726 -1903.623225 -1914.292133 -1762.687841 35569 gdb_35570 C#CC1OC2CCOC12 2.84868 1.563040 1.315150 1.0178 73.21 -0.2464 0.0191 0.2655 1008.6379 0.136381 -421.775447 -421.767835 -421.766890 -421.807694 29.392 -1704.754328 -1715.087519 -1724.569807 -1588.849650 35570 gdb_35571 C#CC1OC2COCC12 3.12691 1.365070 1.147480 1.5221 73.33 -0.2535 0.0137 0.2672 1084.1159 0.136414 -421.766741 -421.759002 -421.758057 -421.799556 29.331 -1699.291234 -1709.544732 -1719.027020 -1583.742982 35571 gdb_35572 N#CC1CC2CCCC12 2.71744 1.464860 1.228800 4.0987 81.52 -0.2979 0.0313 0.3291 1091.8921 0.174159 -366.040776 -366.033032 -366.032088 -366.073346 30.487 -1995.312958 -2008.229603 -2019.491507 -1859.758463 35572 gdb_35573 N#CC1CC2CCCN12 2.63780 1.596350 1.309840 3.3542 78.24 -0.2297 0.0127 0.2424 1035.8357 0.162458 -382.073550 -382.065933 -382.064989 -382.105869 29.680 -1867.274766 -1879.381925 -1890.050833 -1737.940141 35573 gdb_35574 N#CC1CC2CCOC12 2.79613 1.523720 1.269670 4.8650 74.77 -0.2618 0.0290 0.2908 1037.1579 0.150214 -401.961249 -401.953709 -401.952764 -401.993723 28.918 -1809.075817 -1820.342741 -1830.418025 -1686.576020 35574 gdb_35575 N#CC1CC2COCC12 2.95488 1.434800 1.210740 4.9606 75.08 -0.2644 0.0261 0.2905 1062.2645 0.150319 -401.958732 -401.951224 -401.950280 -401.991272 28.751 -1807.496376 -1818.783381 -1828.859293 -1685.037995 35575 gdb_35576 N#CC1CC2OCCC12 2.83341 1.480870 1.249290 3.2682 74.37 -0.2601 0.0261 0.2862 1042.3399 0.150222 -401.961815 -401.954310 -401.953365 -401.994259 28.929 -1809.430987 -1820.719874 -1830.795158 -1686.912364 35576 gdb_35577 N#CC1CC2OCOC12 2.93239 1.536750 1.290350 3.9722 67.58 -0.2730 0.0225 0.2955 989.1637 0.126158 -437.884404 -437.877110 -437.876166 -437.916740 27.341 -1624.521655 -1634.165213 -1643.055133 -1515.050199 35577 gdb_35578 N#CC1CN2CCCC12 2.89164 1.447790 1.220240 2.9038 78.25 -0.2303 0.0237 0.2541 1073.9530 0.162548 -382.075613 -382.067979 -382.067035 -382.108157 29.565 -1868.569317 -1880.665808 -1891.334716 -1739.375882 35578 gdb_35579 N#CC1NC2CCCC12 3.21192 1.281390 1.072470 4.6447 79.11 -0.2478 0.0178 0.2657 1157.2345 0.162581 -382.076442 -382.068708 -382.067764 -382.109053 29.983 -1869.089522 -1881.123262 -1891.792170 -1739.938130 35579 gdb_35580 N#CC1NC2CCNC12 2.93966 1.453750 1.231150 5.6457 75.30 -0.2338 0.0223 0.2561 1055.6109 0.151207 -398.119378 -398.111786 -398.110841 -398.151755 29.499 -1747.428077 -1758.661743 -1768.737028 -1624.507222 35580 gdb_35581 N#CC1NC2CCOC12 2.96642 1.492220 1.258050 5.3075 71.77 -0.2539 0.0159 0.2699 1025.0892 0.138593 -418.000259 -417.992833 -417.991889 -418.032499 28.418 -1684.950771 -1695.400051 -1704.882967 -1568.681511 35581 gdb_35582 N#CC1NC2COCC12 3.33232 1.298550 1.089390 4.6797 71.92 -0.2581 0.0093 0.2674 1104.0264 0.138766 -417.992329 -417.984836 -417.983892 -418.024785 28.277 -1679.974625 -1690.381862 -1699.864778 -1563.840907 35582 gdb_35583 N#CC1OC2CCCC12 2.75633 1.540020 1.299480 4.2699 74.58 -0.2742 0.0011 0.2753 1028.4579 0.150075 -401.961923 -401.954443 -401.953499 -401.994097 28.923 -1809.498758 -1820.803332 -1830.879244 -1686.810708 35583 gdb_35584 N#CC1OC2CCNC12 2.79031 1.566030 1.319280 5.2682 71.32 -0.2450 0.0043 0.2493 1002.7319 0.138697 -418.000457 -417.993038 -417.992094 -418.032634 28.431 -1685.075018 -1695.528690 -1705.011606 -1568.766225 35584 gdb_35585 N#CC1OC2CCOC12 2.84166 1.590640 1.335500 4.3763 67.89 -0.2713 -0.0032 0.2681 978.2361 0.126020 -437.880684 -437.873402 -437.872457 -437.912804 27.397 -1622.187321 -1631.838410 -1640.727702 -1512.580324 35585 gdb_35586 N#CC1OC2COCC12 3.11747 1.385160 1.161280 3.9500 67.99 -0.2699 -0.0087 0.2612 1052.8226 0.126107 -437.871383 -437.864012 -437.863067 -437.903941 27.309 -1616.350860 -1625.946100 -1634.835393 -1507.018712 35586 gdb_35587 C#CC1=CCC(C1)C#N 4.72300 0.897490 0.780790 3.7553 85.45 -0.2440 -0.0344 0.2096 1390.5098 0.124509 -363.615049 -363.606754 -363.605809 -363.648274 30.893 -1728.850673 -1737.867350 -1746.756643 -1620.449121 35587 gdb_35588 C#CC1=NCC(N1)C#N 3.50275 1.100760 0.950530 3.1102 75.90 -0.2511 -0.0438 0.2073 1202.5218 0.101596 -395.714184 -395.706170 -395.705226 -395.747193 29.264 -1493.850435 -1501.265082 -1508.969010 -1398.068089 35588 gdb_35589 C#CC1=NCC(O1)C#N 3.95836 1.062170 0.912550 3.0694 72.71 -0.2732 -0.0514 0.2217 1213.4621 0.088899 -415.589950 -415.582043 -415.581099 -415.623281 28.131 -1428.163421 -1434.756658 -1441.867590 -1339.320697 35589 gdb_35590 C#CC1CC=C(C1)C#C 4.72882 0.893880 0.777960 0.3967 91.03 -0.2306 -0.0213 0.2092 1422.5198 0.134650 -347.506975 -347.498300 -347.497356 -347.540372 33.067 -1809.637437 -1819.304841 -1828.787757 -1694.966442 35590 gdb_35591 C#CC1CC=C(C1)C#N 4.78257 0.892000 0.778600 4.0235 84.10 -0.2667 -0.0463 0.2204 1393.3833 0.124497 -363.612234 -363.603940 -363.602996 -363.645479 30.855 -1727.084236 -1736.101540 -1744.991460 -1618.695234 35591 gdb_35592 C#CC1CN=C(N1)C#C 3.44338 1.102240 0.950640 2.3392 81.01 -0.2336 -0.0287 0.2049 1227.2498 0.111983 -379.608712 -379.600357 -379.599413 -379.641890 31.267 -1576.269978 -1584.359824 -1592.656748 -1474.216306 35592 gdb_35593 C#CC1CN=C(N1)C#N 3.48849 1.097720 0.949740 4.6817 74.95 -0.2577 -0.0541 0.2037 1202.8307 0.101558 -395.709794 -395.701776 -395.700832 -395.742811 29.297 -1491.095671 -1498.507807 -1506.211735 -1395.318345 35593 gdb_35594 C#CC1CN=C(O1)C#C 3.98858 1.051080 0.903390 1.1202 77.92 -0.2546 -0.0348 0.2198 1246.5512 0.099254 -399.486308 -399.478026 -399.477082 -399.519974 30.179 -1511.731304 -1518.978406 -1526.682334 -1416.721422 35594 gdb_35595 C#CC1CN=C(O1)C#N 3.98067 1.054750 0.908930 4.8864 71.73 -0.2837 -0.0615 0.2222 1216.8502 0.088820 -415.585472 -415.577538 -415.576594 -415.618890 28.227 -1425.353436 -1431.929730 -1439.040662 -1336.565305 35595 gdb_35596 N#CC1CC=C(C1)C#N 4.77977 0.895150 0.781250 3.0376 78.62 -0.2815 -0.0601 0.2214 1362.0083 0.114285 -379.718664 -379.710732 -379.709788 -379.751741 28.756 -1645.265847 -1653.621129 -1661.918053 -1543.148797 35596 gdb_35597 N#CC1CN=C(N1)C#N 3.57106 1.091690 0.946470 3.9128 69.85 -0.2764 -0.0701 0.2064 1180.8353 0.091089 -411.813159 -411.805457 -411.804513 -411.846021 27.389 -1407.353967 -1414.075216 -1421.186148 -1317.856751 35597 gdb_35598 N#CC1CN=C(O1)C#N 3.99902 1.059760 0.913060 4.0380 66.56 -0.3052 -0.0793 0.2259 1188.1387 0.078409 -431.686754 -431.679182 -431.678238 -431.719850 26.247 -1340.304631 -1346.218903 -1352.736839 -1257.691816 35598 gdb_35599 C#CC1CC=C2CCC12 2.54406 1.600560 1.198120 0.4994 87.11 -0.2276 0.0166 0.2442 1090.7220 0.159797 -348.704332 -348.696352 -348.695408 -348.736811 31.665 -1933.138111 -1945.018739 -1955.687647 -1804.520101 35599 gdb_35600 C#CC1CC=C2COC12 2.49468 1.717930 1.276500 1.7954 79.31 -0.2419 -0.0012 0.2407 1021.6605 0.135844 -384.614686 -384.606934 -384.605990 -384.646995 30.007 -1740.551206 -1750.797173 -1760.280089 -1624.941458 35600 gdb_35601 C#CC1CN=C2CCN12 2.63778 1.685220 1.239740 2.3423 78.75 -0.2265 0.0121 0.2385 1030.4712 0.137219 -380.817965 -380.810278 -380.809334 -380.850152 29.667 -1707.235498 -1717.521626 -1727.004542 -1591.189004 35601 gdb_35602 C#CC1CN=C2OCC12 2.62720 1.664390 1.274930 3.4739 74.09 -0.2527 0.0078 0.2605 1002.3084 0.124936 -400.685117 -400.677653 -400.676709 -400.717108 28.879 -1636.143121 -1645.680631 -1654.570551 -1526.711199 35602 gdb_35603 N#CC1CC=C2CCC12 2.55513 1.625790 1.211970 3.7172 81.81 -0.2427 0.0014 0.2441 1060.5586 0.149718 -364.813647 -364.806061 -364.805116 -364.845897 29.474 -1853.130086 -1864.368772 -1874.444057 -1730.745751 35603 gdb_35604 N#CC1CC=C2CNC12 2.55504 1.666030 1.243290 4.8634 78.46 -0.2367 -0.0074 0.2293 1030.3118 0.138295 -380.846314 -380.838835 -380.837891 -380.878480 28.759 -1725.024751 -1735.441400 -1744.924316 -1608.965079 35604 gdb_35605 N#CC1CC=C2COC12 2.51534 1.741600 1.293940 4.6926 74.16 -0.2581 -0.0171 0.2410 992.0258 0.125747 -400.722889 -400.715540 -400.714596 -400.754939 27.842 -1659.845391 -1669.455064 -1678.344984 -1550.450492 35605 gdb_35606 N#CC1CN=C2CCN12 2.64591 1.709870 1.251070 3.1740 73.66 -0.2448 -0.0065 0.2382 1002.5953 0.126845 -396.924300 -396.916949 -396.916005 -396.956348 27.653 -1625.357497 -1634.965287 -1643.855207 -1515.601152 35606 gdb_35607 N#CC1CN=C2OCC12 2.65574 1.676060 1.276410 4.5689 69.13 -0.2687 -0.0095 0.2592 978.3016 0.114617 -416.791667 -416.784549 -416.783605 -416.823522 26.809 -1554.400034 -1563.265481 -1571.562405 -1451.260145 35607 gdb_35608 C#CC1CC=CC11CC1 2.25875 1.740860 1.104560 0.4761 87.35 -0.2255 0.0216 0.2471 1124.3705 0.159110 -348.720016 -348.711736 -348.710792 -348.752759 32.804 -1942.979962 -1954.672337 -1965.341245 -1814.527615 35608 gdb_35609 C#CC1CC=CC11CN1 2.30143 1.745960 1.107330 1.3643 83.42 -0.2304 0.0143 0.2446 1101.2814 0.148005 -364.761646 -364.753550 -364.752606 -364.794241 31.804 -1820.498990 -1831.417647 -1841.493559 -1698.331146 35609 gdb_35610 C#CC1CC=CC11CO1 2.26484 1.764270 1.107310 1.8693 79.78 -0.2452 0.0046 0.2497 1089.8895 0.135187 -384.645123 -384.637092 -384.636148 -384.677898 31.083 -1759.650698 -1769.721590 -1779.204506 -1644.333369 35610 gdb_35611 C#CC1NC=NC11CC1 2.33145 1.754740 1.191840 2.2168 79.57 -0.2168 0.0169 0.2337 1056.0726 0.136405 -380.829049 -380.821032 -380.820087 -380.861668 31.176 -1714.190808 -1724.269858 -1733.752146 -1598.415398 35611 gdb_35612 C#CC1OC=NC11CC1 2.32478 1.808260 1.175120 1.3007 75.51 -0.2380 0.0116 0.2497 1041.1529 0.123789 -400.708259 -400.700391 -400.699446 -400.741105 30.023 -1650.664935 -1659.948930 -1668.838223 -1541.769533 35612 gdb_35613 N#CC1CC=CC11CC1 2.24326 1.772580 1.114940 3.8721 82.04 -0.2406 0.0076 0.2482 1096.3874 0.148964 -364.828765 -364.820849 -364.819904 -364.861391 30.644 -1862.616767 -1873.648375 -1883.723660 -1740.468375 35613 gdb_35614 N#CC1CC=CC11CN1 2.28284 1.777310 1.116920 2.8905 78.21 -0.2458 -0.0002 0.2456 1074.0260 0.137775 -380.869448 -380.861709 -380.860765 -380.901908 29.693 -1739.541544 -1749.795041 -1759.277957 -1623.666360 35614 gdb_35615 N#CC1CC=CC11CO1 2.24960 1.796200 1.119950 3.7670 74.63 -0.2624 -0.0101 0.2522 1061.0618 0.124973 -400.753083 -400.745406 -400.744461 -400.785792 28.945 -1678.792398 -1688.196248 -1697.085540 -1569.811027 35615 gdb_35616 N#CC1NC=NC11CC1 2.33511 1.776100 1.200980 2.7479 74.44 -0.2346 -0.0016 0.2329 1029.3160 0.125970 -396.935348 -396.927655 -396.926711 -396.967818 29.216 -1632.290216 -1641.683398 -1650.573318 -1522.798681 35616 gdb_35617 N#CC1OC=NC11CC1 2.32598 1.831120 1.188660 2.9105 70.38 -0.2577 -0.0086 0.2491 1013.3666 0.113467 -416.812607 -416.805106 -416.804162 -416.845170 27.976 -1567.540072 -1576.165184 -1584.462108 -1464.844459 35617 gdb_35618 C#CC1C=CCC1C#N 2.12965 1.726190 1.088360 4.1432 79.26 -0.2653 -0.0048 0.2604 1099.1892 0.124407 -363.600797 -363.592556 -363.591611 -363.633942 30.748 -1719.907415 -1728.957977 -1737.847270 -1611.455662 35618 gdb_35619 C#CC1CC=CC1C#C 2.11791 1.704640 1.078010 0.9168 84.37 -0.2510 0.0094 0.2603 1128.4687 0.134558 -347.492790 -347.484174 -347.483230 -347.526084 32.927 -1800.736222 -1810.440649 -1819.923565 -1686.000594 35619 gdb_35620 C#CC1CC=CC1C#N 2.15711 1.714000 1.086890 4.1136 79.24 -0.2720 -0.0091 0.2629 1100.5465 0.124390 -363.600947 -363.592716 -363.591771 -363.634076 30.737 -1720.001541 -1729.058379 -1737.947671 -1611.539748 35620 gdb_35621 C#CC1N=CNC1C#N 2.18914 1.830800 1.128510 2.9989 71.75 -0.2573 -0.0102 0.2471 1035.2639 0.101507 -395.704917 -395.696933 -395.695989 -395.737884 29.175 -1488.035310 -1495.468781 -1503.172709 -1392.226608 35621 gdb_35622 C#CC1N=COC1C#N 2.18064 1.889370 1.121170 2.7074 67.82 -0.2832 -0.0171 0.2661 1017.9953 0.088879 -415.581052 -415.573170 -415.572225 -415.614678 28.042 -1422.579846 -1429.188771 -1436.299075 -1333.922237 35622 gdb_35623 C#CC1NC=NC1C#C 2.14986 1.816210 1.116330 2.7139 76.61 -0.2390 0.0080 0.2470 1064.2705 0.111916 -379.599531 -379.591211 -379.590267 -379.632644 31.175 -1570.508817 -1578.620626 -1586.917550 -1468.414358 35623 gdb_35624 C#CC1NC=NC1C#N 2.16582 1.843080 1.127860 5.4020 71.60 -0.2563 -0.0092 0.2471 1034.7889 0.101653 -395.706230 -395.698268 -395.697324 -395.739202 29.073 -1488.859229 -1496.306506 -1504.010434 -1393.053665 35624 gdb_35625 C#CC1OC=NC1C#C 2.13225 1.881550 1.107140 1.4878 72.77 -0.2641 0.0035 0.2676 1048.0219 0.099285 -399.477525 -399.469293 -399.468349 -399.511227 30.090 -1506.219893 -1513.498370 -1521.202298 -1411.232600 35625 gdb_35626 N#CC1CC=CC1C#N 2.14533 1.732020 1.091720 6.4891 74.20 -0.2880 -0.0246 0.2634 1076.8438 0.114087 -379.705943 -379.698059 -379.697115 -379.738912 28.696 -1637.283305 -1645.668708 -1653.965632 -1535.098485 35626 gdb_35627 N#CC1NC=NC1C#N 2.17627 1.854990 1.132520 6.3924 66.80 -0.2757 -0.0287 0.2470 1012.4971 0.091095 -411.808222 -411.800568 -411.799624 -411.841057 27.198 -1404.255955 -1411.007325 -1418.118257 -1314.741797 35627 gdb_35628 C#CC1CC=CC2CC12 3.15490 1.360660 1.061240 0.5669 86.15 -0.2275 0.0182 0.2457 1152.3280 0.160472 -348.722784 -348.714835 -348.713891 -348.755020 31.927 -1944.716907 -1956.616988 -1967.285896 -1815.946413 35628 gdb_35629 C#CC1CC=CC2CN12 2.41381 1.761540 1.365280 1.1234 81.90 -0.2197 0.0123 0.2320 1007.8096 0.148310 -364.750916 -364.743106 -364.742162 -364.783060 31.040 -1813.765819 -1824.863943 -1834.939855 -1691.314968 35629 gdb_35630 C#CC1CC=CC2NC12 3.27265 1.368320 1.072570 1.5087 82.79 -0.2301 0.0104 0.2405 1127.1528 0.149032 -364.763951 -364.756149 -364.755204 -364.796076 31.101 -1821.945399 -1833.048543 -1843.123827 -1699.482625 35630 gdb_35631 C#CC1CC=CC2OC12 3.35169 1.372240 1.079870 1.8443 78.86 -0.2449 -0.0049 0.2400 1106.9556 0.136216 -384.647415 -384.639697 -384.638753 -384.679538 30.329 -1761.088948 -1771.356251 -1780.839167 -1645.362483 35631 gdb_35632 C#CC1OC=NC2CC12 3.35484 1.447910 1.132690 1.9703 74.88 -0.2413 0.0126 0.2539 1053.9845 0.124804 -400.703005 -400.695402 -400.694458 -400.735349 29.253 -1647.368002 -1656.818288 -1665.708208 -1538.157591 35632 gdb_35633 N#CC1CC=CC2CC12 3.15212 1.370500 1.066230 4.0015 80.77 -0.2435 0.0037 0.2472 1123.9978 0.150322 -364.831731 -364.824160 -364.823216 -364.863782 29.782 -1864.477959 -1875.726057 -1885.801969 -1741.968749 35633 gdb_35634 N#CC1CC=CC2CN12 2.40891 1.802920 1.387840 3.2570 76.77 -0.2391 -0.0022 0.2369 977.4129 0.138059 -380.859200 -380.851750 -380.850805 -380.891149 28.959 -1733.110832 -1743.545679 -1753.027968 -1616.914990 35634 gdb_35635 N#CC1CC=CC2NC12 3.27435 1.378130 1.078150 4.4654 77.42 -0.2473 -0.0042 0.2431 1098.5338 0.138865 -380.872652 -380.865230 -380.864286 -380.904585 28.956 -1741.552083 -1752.004500 -1761.487416 -1625.346201 35635 gdb_35636 N#CC1CC=CC2OC12 3.35348 1.380100 1.084150 4.7171 73.56 -0.2618 -0.0200 0.2417 1079.5426 0.126016 -400.754858 -400.747516 -400.746572 -400.786780 28.211 -1679.906226 -1689.520292 -1698.410212 -1570.431006 35636 gdb_35637 N#CC1OC=NC2CC12 3.34047 1.464150 1.141020 2.7229 69.65 -0.2596 -0.0068 0.2528 1025.5110 0.114413 -416.807616 -416.800350 -416.799406 -416.839851 27.253 -1564.408175 -1573.180751 -1581.477675 -1461.506739 35637 gdb_35638 C#CC1CC=CC=CC1 2.11233 1.578360 1.372230 0.8033 88.48 -0.2134 -0.0237 0.1898 1082.4060 0.160110 -348.732609 -348.724160 -348.723216 -348.766091 32.556 -1950.882183 -1962.468509 -1973.137417 -1822.893565 35638 gdb_35639 N#CC1CC=CC=CC1 2.12331 1.604130 1.383260 3.9950 83.53 -0.2270 -0.0372 0.1897 1054.8678 0.149963 -364.841664 -364.833576 -364.832632 -364.875101 30.423 -1870.711006 -1881.634682 -1891.710594 -1749.071523 35639 gdb_35640 C#CC1CC=CCC=C1 2.32877 1.448220 1.225830 0.8260 87.72 -0.2339 0.0164 0.2503 1132.9295 0.159675 -348.723286 -348.714705 -348.713760 -348.757083 32.837 -1945.031916 -1956.535411 -1967.203692 -1817.240964 35640 gdb_35641 C#CC1CN=CNC=N1 2.33777 1.666100 1.431010 2.8644 76.35 -0.2382 -0.0159 0.2223 986.6760 0.126016 -396.898645 -396.890712 -396.889768 -396.931196 30.040 -1609.258753 -1618.501333 -1627.391253 -1499.818046 35641 gdb_35642 C#CC1OC=NCC=C1 2.47597 1.523190 1.287950 1.8256 77.17 -0.2477 -0.0046 0.2431 1044.7877 0.123893 -400.701438 -400.693230 -400.692286 -400.735005 30.364 -1646.384696 -1655.455338 -1664.345258 -1537.941728 35642 gdb_35643 N#CC1CC=CCC=C1 2.30053 1.485540 1.257280 4.1168 82.48 -0.2506 -0.0025 0.2481 1097.1845 0.149547 -364.832694 -364.824516 -364.823571 -364.866208 30.670 -1865.082250 -1875.949451 -1886.024735 -1743.491086 35643 gdb_35644 N#CC1CN=CNC=N1 2.34753 1.692780 1.446760 4.8617 71.43 -0.2559 -0.0339 0.2220 959.2671 0.115769 -413.006477 -412.998912 -412.997967 -413.038885 27.911 -1528.320132 -1536.904455 -1545.200752 -1425.167065 35644 gdb_35645 N#CC1OC=NCC=C1 2.50319 1.533360 1.285760 3.7033 72.19 -0.2644 -0.0251 0.2392 1021.6481 0.113529 -416.806544 -416.798691 -416.797747 -416.839898 28.366 -1563.735485 -1572.139713 -1580.436637 -1461.536232 35645 gdb_35646 C#CC1=CC(CC1)C#N 4.18769 0.929380 0.799510 4.0641 85.78 -0.2481 -0.0383 0.2098 1375.4613 0.124506 -363.613680 -363.605359 -363.604415 -363.646926 30.918 -1727.991614 -1736.991975 -1745.881895 -1619.603239 35646 gdb_35647 C#CC1=CC(NC1)C#N 3.88699 0.995820 0.888060 3.1537 81.75 -0.2450 -0.0436 0.2014 1279.0840 0.112928 -379.648863 -379.640583 -379.639639 -379.682148 30.402 -1601.465091 -1609.602001 -1617.898925 -1499.478564 35647 gdb_35648 C#CC1=CC(OC1)C#N 4.07703 0.989030 0.878090 4.3087 78.22 -0.2599 -0.0509 0.2090 1270.6269 0.100101 -399.525662 -399.517511 -399.516566 -399.558974 29.421 -1536.426294 -1543.755599 -1551.458899 -1441.194273 35648 gdb_35649 C#CC1=NC(CN1)C#N 4.44747 0.983690 0.850410 5.6253 76.72 -0.2500 -0.0452 0.2047 1281.8358 0.101630 -395.713740 -395.705701 -395.704757 -395.746752 29.286 -1493.571821 -1500.970780 -1508.674708 -1397.791358 35649 gdb_35650 C#CC1CCC(=C1)C#C 4.16410 0.927090 0.797290 0.6238 91.56 -0.2321 -0.0225 0.2095 1406.2998 0.134664 -347.505738 -347.497039 -347.496095 -347.539153 33.087 -1808.861208 -1818.513552 -1827.996468 -1694.201509 35650 gdb_35651 C#CC1CCC(=C1)C#N 4.12195 0.932300 0.799360 4.0464 84.58 -0.2660 -0.0473 0.2187 1375.1945 0.124520 -363.610844 -363.602528 -363.601584 -363.644097 30.870 -1726.211998 -1735.215497 -1744.105417 -1617.828016 35651 gdb_35652 C#CC1CNC(=N1)C#C 4.46180 0.977240 0.845470 2.9398 82.29 -0.2328 -0.0295 0.2033 1313.9930 0.111923 -379.606992 -379.598604 -379.597659 -379.640145 31.361 -1575.190662 -1583.259800 -1591.556097 -1473.121303 35652 gdb_35653 C#CC1CNC(=N1)C#N 4.42360 0.981670 0.848200 4.7541 76.06 -0.2564 -0.0549 0.2015 1284.6190 0.101471 -395.707858 -395.699784 -395.698840 -395.740898 29.429 -1489.880814 -1497.257809 -1504.961737 -1394.117920 35653 gdb_35654 C#CC1COC(=N1)C#C 4.34460 1.005260 0.878710 1.3462 78.17 -0.2569 -0.0372 0.2196 1271.2343 0.099333 -399.484696 -399.476353 -399.475408 -399.518536 30.196 -1510.719760 -1517.928583 -1525.631884 -1415.819064 35654 gdb_35655 C#CC1COC(=N1)C#N 4.27609 1.013800 0.885360 4.7247 71.90 -0.2844 -0.0640 0.2204 1239.4776 0.088897 -415.583562 -415.575552 -415.574608 -415.617278 28.246 -1424.154893 -1430.683497 -1437.794429 -1335.553760 35655 gdb_35656 C#CC1NCC(=C1)C#N 3.67997 1.012360 0.888030 3.5767 80.47 -0.2560 -0.0520 0.2040 1275.9120 0.113160 -379.643723 -379.635456 -379.634512 -379.677195 30.245 -1598.239695 -1606.384762 -1614.681686 -1496.370512 35656 gdb_35657 C#CC1OCC(=C1)C#C 4.02802 0.987230 0.874250 1.3999 83.85 -0.2427 -0.0334 0.2093 1300.0330 0.110360 -383.419927 -383.411391 -383.410447 -383.453539 31.494 -1618.680801 -1626.657695 -1634.954619 -1517.259659 35657 gdb_35658 C#CC1OCC(=C1)C#N 3.96363 0.997100 0.880490 2.9531 77.18 -0.2727 -0.0592 0.2135 1266.3938 0.100165 -399.523083 -399.514925 -399.513981 -399.556529 29.308 -1534.807948 -1542.132860 -1549.836788 -1439.660013 35658 gdb_35659 N#CC1CCC(=C1)C#N 4.15866 0.933110 0.800640 3.5762 78.92 -0.2859 -0.0640 0.2219 1345.8404 0.114271 -379.716866 -379.708908 -379.707964 -379.749948 28.796 -1644.137586 -1652.476553 -1660.773477 -1542.023674 35659 gdb_35660 N#CC1CNC(=N1)C#N 4.42433 0.986850 0.852570 5.1137 70.57 -0.2741 -0.0715 0.2027 1253.5851 0.091107 -411.812502 -411.804760 -411.803816 -411.845399 27.440 -1406.941694 -1413.637842 -1420.748774 -1317.466441 35660 gdb_35661 N#CC1NCC(=C1)C#N 4.17131 0.958000 0.828860 4.1685 75.31 -0.2627 -0.0683 0.1945 1300.3342 0.102364 -395.749741 -395.741707 -395.740762 -395.783236 28.474 -1516.162773 -1523.564869 -1531.268170 -1420.685396 35661 gdb_35662 N#CC1OCC(=C1)C#N 4.04396 0.994750 0.880750 2.6973 71.63 -0.2932 -0.0777 0.2155 1240.6878 0.089810 -415.626637 -415.618842 -415.617898 -415.659788 27.330 -1451.184844 -1457.848362 -1464.959294 -1362.229168 35662 gdb_35663 C#CC1CC(CO1)C#N 3.80231 1.017050 0.950230 3.4850 74.57 -0.2783 0.0173 0.2956 1237.5119 0.124489 -400.728463 -400.720041 -400.719097 -400.762547 30.520 -1663.343126 -1672.279482 -1681.169402 -1555.224581 35663 gdb_35664 C#CC1CCC(C1)C#C 4.31722 0.890030 0.777030 0.5010 88.39 -0.2538 0.0458 0.2996 1453.1153 0.158524 -348.704176 -348.695069 -348.694124 -348.739355 34.529 -1933.040219 -1944.213645 -1954.881925 -1806.116484 35664 gdb_35665 C#CC1CCC(C1)C#N 4.18820 0.904000 0.789480 3.7574 82.75 -0.2706 0.0279 0.2984 1411.2076 0.148408 -364.812727 -364.804018 -364.803073 -364.847516 32.327 -1852.552778 -1863.086771 -1873.162056 -1731.761688 35665 gdb_35666 C#CC1CCC(N1)C#N 3.44262 1.053040 0.949960 4.2931 78.24 -0.2550 0.0163 0.2713 1251.3455 0.137119 -380.849558 -380.840964 -380.840019 -380.884054 31.494 -1727.060390 -1736.777367 -1746.259656 -1612.462814 35666 gdb_35667 C#CC1CCC(O1)C#C 4.51484 1.007020 0.947660 1.8043 79.95 -0.2594 0.0251 0.2845 1255.0210 0.134360 -384.621218 -384.612478 -384.611534 -384.655213 32.752 -1744.650095 -1754.276083 -1763.758999 -1630.098327 35667 gdb_35668 C#CC1CCC(O1)C#N 4.51787 1.012080 0.951380 4.2018 74.58 -0.2787 0.0070 0.2858 1225.7500 0.124064 -400.727875 -400.719495 -400.718551 -400.761631 30.692 -1662.974151 -1671.936862 -1680.826782 -1554.649782 35668 gdb_35669 C#CC1CNC(C1)C#N 3.58531 1.019450 0.931220 2.7374 78.48 -0.2463 0.0209 0.2672 1269.8051 0.136930 -380.849849 -380.841174 -380.840230 -380.884051 31.779 -1727.242995 -1736.909144 -1746.392060 -1612.460932 35669 gdb_35670 C#CC1COC(C1)C#C 3.66936 1.013860 0.915320 1.2179 80.30 -0.2586 0.0319 0.2906 1289.2208 0.134454 -384.621520 -384.612646 -384.611702 -384.655873 32.801 -1744.839603 -1754.381505 -1763.864421 -1630.512483 35670 gdb_35671 C#CC1COC(C1)C#N 3.73943 1.012350 0.913560 3.8361 74.98 -0.2784 0.0131 0.2914 1264.9221 0.124129 -400.727777 -400.719262 -400.718318 -400.761793 30.784 -1662.912655 -1671.790653 -1680.680573 -1554.751439 35671 gdb_35672 C#CC1COC(O1)C#C 4.87030 1.022430 0.962140 1.3311 72.93 -0.2690 0.0171 0.2861 1209.9340 0.110449 -420.540738 -420.532247 -420.531303 -420.574852 30.987 -1557.814938 -1565.819443 -1574.116367 -1456.452782 35672 gdb_35673 C#CC1COC(O1)C#N 4.87597 1.027080 0.966380 3.7225 67.73 -0.2853 -0.0015 0.2838 1181.5282 0.100020 -436.645231 -436.637067 -436.636122 -436.679056 29.055 -1474.781064 -1482.101584 -1489.804885 -1379.614932 35673 gdb_35674 C#CC1OCC(O1)C#N 4.90953 1.027870 0.967210 4.1806 67.67 -0.2881 -0.0017 0.2865 1179.3204 0.100130 -436.645814 -436.637710 -436.636765 -436.679436 28.937 -1475.146902 -1482.505073 -1490.208373 -1379.853385 35674 gdb_35675 N#CC1CCC(C1)C#N 4.39006 0.974020 0.921310 0.3247 75.91 -0.3248 0.0115 0.3364 1256.8200 0.138213 -380.919033 -380.910753 -380.909809 -380.953660 30.030 -1770.656578 -1780.570593 -1790.053509 -1656.141206 35675 gdb_35676 N#CC1CCC(N1)C#N 4.07181 1.004790 0.942930 1.9794 72.91 -0.2729 0.0024 0.2753 1230.0601 0.126558 -396.955959 -396.947707 -396.946763 -396.990249 29.686 -1645.223804 -1654.266209 -1663.156129 -1536.874335 35676 gdb_35677 N#CC1CCC(O1)C#N 4.52286 1.017310 0.955230 2.4851 69.29 -0.3111 -0.0116 0.2995 1196.6796 0.113715 -416.832761 -416.824730 -416.823786 -416.866291 28.684 -1580.186889 -1588.479420 -1596.776344 -1478.098077 35677 gdb_35678 N#CC1CNC(C1)C#N 4.53225 0.908660 0.801770 1.3842 74.12 -0.2720 0.0005 0.2725 1348.3756 0.126878 -396.954730 -396.946487 -396.945543 -396.989604 29.562 -1644.452595 -1653.500648 -1662.390568 -1536.469592 35678 gdb_35679 N#CC1COC(C1)C#N 3.76604 1.021750 0.940920 1.8691 69.50 -0.3020 -0.0021 0.2999 1218.5979 0.113908 -416.833092 -416.824907 -416.823963 -416.867444 28.665 -1580.394594 -1588.590489 -1596.887413 -1478.821595 35679 gdb_35680 N#CC1COC(O1)C#N 4.91116 1.033170 0.972180 1.5744 62.53 -0.3234 -0.0210 0.3024 1150.6319 0.089649 -452.748276 -452.740486 -452.739542 -452.781684 27.053 -1390.838558 -1397.504586 -1404.615518 -1301.788128 35680 gdb_35681 C#CC1CCC11CCC1 2.40070 1.420840 1.077630 0.6580 88.66 -0.2505 0.0471 0.2976 1208.7577 0.182309 -349.903600 -349.894854 -349.893910 -349.936948 34.248 -2057.837954 -2071.015016 -2082.869916 -1916.394288 35681 gdb_35682 C#CC1CCC11CCO1 2.32949 1.546990 1.113660 1.4389 81.49 -0.2377 0.0441 0.2818 1144.8659 0.158416 -385.831985 -385.823414 -385.822470 -385.865481 32.651 -1876.565664 -1888.074807 -1898.743715 -1748.329808 35682 gdb_35683 C#CC1CCC11COC1 2.29714 1.509790 1.085160 1.9957 81.10 -0.2440 0.0386 0.2826 1159.1424 0.158413 -385.821000 -385.812371 -385.811427 -385.854787 32.459 -1869.672478 -1881.145225 -1891.814133 -1741.619227 35683 gdb_35684 C#CC1COC11CCC1 2.31832 1.571180 1.121870 1.1302 81.03 -0.2452 0.0366 0.2818 1137.9337 0.158333 -385.829767 -385.821225 -385.820280 -385.863295 32.628 -1875.173850 -1886.701190 -1897.369470 -1746.958073 35684 gdb_35685 C#CC1COC11COC1 2.47202 1.487260 1.096330 2.1928 73.75 -0.2515 0.0291 0.2806 1117.7865 0.134412 -421.745071 -421.736672 -421.735728 -421.778815 30.855 -1685.693114 -1695.532456 -1705.015372 -1570.727818 35685 gdb_35686 C#CC1OCC11CCC1 2.59653 1.384830 1.074630 2.0304 81.06 -0.2509 0.0194 0.2703 1175.2192 0.158173 -385.820448 -385.811798 -385.810853 -385.854412 32.522 -1869.326093 -1880.785663 -1891.453943 -1741.383911 35686 gdb_35687 C#CC1OCC11CCO1 2.51384 1.496550 1.110830 2.5033 74.14 -0.2479 0.0142 0.2621 1112.1635 0.134333 -421.746791 -421.738404 -421.737460 -421.780431 30.924 -1686.772430 -1696.619301 -1706.102217 -1571.741873 35687 gdb_35688 C#CC1OCC11COC1 2.51911 1.446970 1.081970 0.1308 73.67 -0.2551 0.0094 0.2646 1125.4213 0.134460 -421.737415 -421.729002 -421.728058 -421.771321 30.653 -1680.888906 -1690.719462 -1700.202378 -1566.025266 35688 gdb_35689 N#CC1CCC11CCC1 2.41915 1.428870 1.085410 4.0797 83.16 -0.2871 0.0269 0.3140 1180.2301 0.172161 -366.012437 -366.004048 -366.003103 -366.045680 32.099 -1977.529980 -1990.041882 -2001.303159 -1842.397799 35689 gdb_35690 N#CC1CCC11CCO1 2.33358 1.568770 1.125000 3.5328 76.14 -0.2585 0.0235 0.2819 1114.5794 0.148336 -401.940222 -401.932054 -401.931110 -401.973424 30.475 -1795.881185 -1806.754033 -1816.829945 -1673.838214 35690 gdb_35691 N#CC1CCC11COC1 2.33141 1.505730 1.090010 4.4707 75.72 -0.2567 0.0175 0.2741 1133.6972 0.148193 -401.928406 -401.920122 -401.919178 -401.962128 30.337 -1788.466538 -1799.266596 -1809.342508 -1666.749873 35691 gdb_35692 N#CC1CNC11COC1 2.57329 1.449440 1.101010 4.7519 72.30 -0.2496 0.0174 0.2671 1108.8205 0.136765 -417.968997 -417.960869 -417.959925 -418.002398 29.700 -1665.333585 -1675.342353 -1684.825269 -1549.792863 35692 gdb_35693 N#CC1COC11CCC1 2.33772 1.581450 1.131110 2.8545 75.81 -0.2625 0.0150 0.2775 1109.9362 0.148061 -401.936776 -401.928574 -401.927630 -401.970225 30.536 -1793.718789 -1804.570302 -1814.646214 -1671.830813 35693 gdb_35694 N#CC1COC11COC1 2.50046 1.493510 1.104840 3.3219 68.63 -0.2648 0.0067 0.2715 1089.8808 0.124139 -437.850601 -437.842549 -437.841605 -437.884235 28.769 -1603.309968 -1612.477874 -1621.367794 -1494.653019 35694 gdb_35695 N#CC1NCC11CCC1 2.49046 1.421940 1.085270 4.5917 79.64 -0.2500 0.0134 0.2634 1161.7150 0.160719 -382.047921 -382.039620 -382.038675 -382.081163 31.350 -1851.192338 -1862.870281 -1873.538561 -1722.436904 35695 gdb_35696 N#CC1NCC11CCN1 2.27904 1.621870 1.131990 3.7049 76.52 -0.2385 0.0105 0.2491 1104.1532 0.149434 -398.091751 -398.083612 -398.082668 -398.124719 30.713 -1730.091886 -1740.982305 -1751.058217 -1607.541889 35696 gdb_35697 N#CC1NCC11CCO1 2.41112 1.550840 1.123330 3.6593 72.65 -0.2568 0.0093 0.2661 1097.1610 0.136909 -417.974715 -417.966654 -417.965709 -418.007847 29.729 -1668.921681 -1678.972493 -1688.454782 -1553.212159 35697 gdb_35698 N#CC1NCC11COC1 2.39445 1.502420 1.092350 4.8432 72.30 -0.2599 0.0032 0.2631 1112.8685 0.136855 -417.963784 -417.955648 -417.954704 -417.997264 29.554 -1662.062381 -1672.066129 -1681.549045 -1546.571232 35698 gdb_35699 N#CC1OCC11CCC1 2.64021 1.386710 1.081820 4.4580 75.59 -0.2767 -0.0018 0.2749 1147.3423 0.147985 -401.926212 -401.917936 -401.916992 -401.959876 30.465 -1787.089784 -1797.894861 -1807.970773 -1665.336722 35699 gdb_35700 N#CC1OCC11CCN1 2.40178 1.563860 1.127080 3.7150 72.68 -0.2465 -0.0051 0.2414 1092.5340 0.136682 -417.969543 -417.961443 -417.960499 -418.002859 29.839 -1665.676205 -1675.702544 -1685.185460 -1550.082144 35700 gdb_35701 N#CC1OCC11CCO1 2.53622 1.507560 1.120510 3.8291 68.82 -0.2716 -0.0078 0.2637 1083.5637 0.124028 -437.851853 -437.843804 -437.842860 -437.885357 28.907 -1604.095609 -1613.265398 -1622.155318 -1495.357085 35701 gdb_35702 N#CC1OCC11COC1 2.55717 1.450140 1.090500 3.5899 68.31 -0.2686 -0.0127 0.2559 1097.7044 0.124099 -437.841777 -437.833691 -437.832747 -437.875529 28.672 -1597.772828 -1606.919400 -1615.809320 -1489.189926 35702 gdb_35703 C#CC1CCC1C1CC1 2.39264 1.268240 0.951440 0.6351 88.71 -0.2499 0.0503 0.3002 1313.5701 0.182109 -349.897634 -349.888591 -349.887646 -349.931737 34.741 -2054.094236 -2067.084927 -2078.939200 -1913.124339 35703 gdb_35704 C#CC1CCC1C1CO1 2.40839 1.437840 1.071110 1.8671 81.08 -0.2554 0.0457 0.3011 1174.4925 0.158314 -385.819661 -385.810963 -385.810019 -385.853364 32.859 -1868.832244 -1880.261693 -1890.930601 -1740.726281 35704 gdb_35705 C#CC1CCC1N1CC1 2.16144 1.584910 1.005960 1.2996 85.74 -0.2308 0.0497 0.2806 1216.6661 0.170179 -365.932326 -365.923488 -365.922544 -365.966038 33.760 -1927.259607 -1939.489757 -1950.751661 -1792.421728 35705 gdb_35706 C#CC1COC1C1CC1 2.31237 1.383950 0.960930 1.2533 81.51 -0.2490 0.0407 0.2897 1254.5783 0.158208 -385.820010 -385.811110 -385.810166 -385.854562 33.005 -1869.051244 -1880.353936 -1891.022844 -1741.478037 35706 gdb_35707 C#CC1COC1C1CN1 2.42102 1.511840 1.096150 1.9288 76.95 -0.2405 0.0366 0.2771 1133.2368 0.147271 -401.860005 -401.851342 -401.850398 -401.894306 31.795 -1745.544295 -1756.106527 -1766.182439 -1624.190957 35707 gdb_35708 C#CC1COC1C1CO1 2.43950 1.573100 1.137690 1.5341 73.53 -0.2519 0.0368 0.2886 1090.4758 0.134600 -421.740556 -421.732157 -421.731213 -421.773960 31.002 -1682.859911 -1692.699252 -1702.182168 -1567.681262 35708 gdb_35709 C#CC1OCC1C1CC1 2.36518 1.333830 0.948730 2.0038 80.98 -0.2523 0.0235 0.2758 1265.1961 0.158218 -385.815380 -385.806491 -385.805547 -385.849928 32.950 -1866.145878 -1877.455472 -1888.124380 -1738.570160 35709 gdb_35710 C#CC1OCC1C1CO1 2.39939 1.516020 1.086080 3.0569 73.52 -0.2544 0.0187 0.2732 1124.1216 0.134352 -421.735540 -421.727002 -421.726058 -421.769588 31.045 -1679.712326 -1689.464444 -1698.947360 -1564.937793 35710 gdb_35711 C#CC1OCC1N1CC1 2.35177 1.473300 0.999660 2.7727 78.32 -0.2417 0.0227 0.2645 1194.5103 0.146170 -401.848101 -401.839364 -401.838419 -401.882601 31.972 -1738.074428 -1748.590224 -1758.665509 -1616.845964 35711 gdb_35712 N#CC1CCC1C1CC1 2.41611 1.282640 0.959770 3.9547 83.44 -0.2794 0.0321 0.3116 1282.5525 0.171930 -366.006943 -365.998245 -365.997301 -366.040965 32.596 -1974.082446 -1986.400447 -1997.662351 -1839.439095 35712 gdb_35713 N#CC1CCC1C1CN1 2.37545 1.419640 1.055910 5.3635 79.10 -0.2506 0.0244 0.2750 1178.9568 0.160954 -382.042428 -382.034035 -382.033091 -382.075928 31.485 -1847.745431 -1859.365643 -1870.034551 -1719.151894 35713 gdb_35714 N#CC1CCC1C1CO1 2.43205 1.448130 1.081560 4.8354 75.71 -0.2780 0.0249 0.3029 1144.6632 0.148223 -401.927679 -401.919376 -401.918432 -401.961153 30.681 -1788.010339 -1798.798474 -1808.874386 -1666.138051 35714 gdb_35715 N#CC1CCC1N1CC1 2.17645 1.607750 1.018630 4.4092 80.48 -0.2455 0.0298 0.2753 1184.4239 0.159993 -382.041629 -382.033135 -382.032191 -382.075289 31.623 -1847.244051 -1858.800885 -1869.469793 -1718.750916 35715 gdb_35716 N#CC1CCN1C1CC1 2.50048 1.351830 1.005450 3.2966 80.64 -0.2370 0.0203 0.2573 1222.2095 0.159960 -382.042786 -382.034204 -382.033259 -382.076609 31.812 -1847.970079 -1859.471692 -1870.139972 -1719.579228 35716 gdb_35717 N#CC1CNC1C1CN1 2.40908 1.511620 1.089270 6.1135 75.95 -0.2434 0.0239 0.2673 1132.0371 0.149774 -398.085878 -398.077554 -398.076610 -398.119551 30.558 -1726.406526 -1737.180855 -1747.256767 -1604.298922 35717 gdb_35718 N#CC1CNC1C1CO1 2.39486 1.574950 1.131940 5.3967 72.26 -0.2456 0.0214 0.2671 1089.0614 0.136863 -417.963916 -417.955685 -417.954741 -417.997474 29.947 -1662.145212 -1672.089347 -1681.572263 -1546.703008 35718 gdb_35719 N#CC1COC1C1CC1 2.34081 1.394970 0.970560 2.9171 76.50 -0.2661 0.0197 0.2858 1223.8456 0.147977 -401.927396 -401.918868 -401.917924 -401.961683 30.897 -1787.832754 -1798.479700 -1808.555612 -1666.470631 35719 gdb_35720 N#CC1COC1C1CN1 2.46249 1.501180 1.098220 4.3872 72.06 -0.2522 0.0136 0.2658 1111.2273 0.136964 -417.965647 -417.957332 -417.956387 -417.999865 29.731 -1663.231430 -1673.122854 -1682.605143 -1548.203382 35720 gdb_35721 N#CC1COC1C1CO1 2.46185 1.589020 1.151300 3.8524 68.50 -0.2686 0.0142 0.2828 1060.4868 0.124281 -437.846817 -437.838759 -437.837815 -437.880119 28.940 -1600.935474 -1610.099615 -1618.989535 -1492.070192 35721 gdb_35722 N#CC1NCC1C1CC1 2.20188 1.471990 0.964560 4.4461 79.79 -0.2494 0.0171 0.2666 1233.5896 0.160551 -382.042799 -382.034214 -382.033270 -382.076692 31.854 -1847.978237 -1859.477967 -1870.146875 -1719.631311 35722 gdb_35723 N#CC1NCC1C1CN1 2.41640 1.484180 1.093590 5.8801 75.79 -0.2454 0.0099 0.2553 1132.2453 0.149800 -398.079545 -398.071361 -398.070417 -398.112718 30.554 -1722.432511 -1733.294692 -1743.370604 -1600.011153 35723 gdb_35724 N#CC1NCC1C1CO1 2.46694 1.445020 1.069370 5.5760 72.39 -0.2503 0.0113 0.2616 1135.2117 0.136685 -417.961345 -417.953090 -417.952146 -417.994975 29.977 -1660.531886 -1670.460961 -1679.943877 -1545.134863 35724 gdb_35725 N#CC1NCC1N1CC1 2.24455 1.576680 1.011050 5.1704 77.03 -0.2403 0.0172 0.2575 1173.0717 0.148590 -398.075238 -398.066851 -398.065907 -398.108824 30.887 -1719.729830 -1730.464627 -1740.540539 -1597.567633 35725 gdb_35726 N#CC1OCC1C1CC1 2.40353 1.340320 0.959050 4.2825 75.80 -0.2776 0.0020 0.2796 1234.8070 0.147918 -401.921632 -401.913092 -401.912148 -401.955906 30.939 -1784.215792 -1794.855208 -1804.931120 -1662.845512 35726 gdb_35727 N#CC1OCC1C1CN1 2.38021 1.522020 1.084470 5.1493 71.75 -0.2575 -0.0049 0.2526 1116.9417 0.136707 -417.956808 -417.948489 -417.947545 -417.991201 29.843 -1657.684878 -1667.573792 -1677.056708 -1542.766645 35727 gdb_35728 N#CC1OCC1C1CO1 2.42879 1.529720 1.097520 5.6330 68.32 -0.2800 -0.0034 0.2766 1095.0289 0.124024 -437.840321 -437.832130 -437.831185 -437.874175 29.045 -1596.859175 -1605.939858 -1614.829151 -1488.340279 35728 gdb_35729 N#CC1OCC1N1CC1 2.38492 1.483750 1.012220 5.2379 73.19 -0.2567 0.0012 0.2579 1163.7794 0.135913 -417.954292 -417.945925 -417.944981 -417.988421 29.948 -1656.106065 -1665.964859 -1675.447775 -1541.022169 35729 gdb_35730 C#CC1CC2(CC2)CO1 2.77245 1.356250 1.152510 1.7095 80.14 -0.2498 0.0403 0.2902 1138.3617 0.158876 -385.842041 -385.833503 -385.832559 -385.875897 32.595 -1882.875895 -1894.405745 -1905.074653 -1754.865942 35730 gdb_35731 C#CC1CC2(CN2)CO1 2.85774 1.342600 1.159800 2.3013 76.52 -0.2480 0.0360 0.2840 1117.9842 0.147680 -401.883227 -401.874896 -401.873952 -401.916870 31.667 -1760.116309 -1770.886874 -1780.962786 -1638.350070 35731 gdb_35732 C#CC1CC2(CO2)CO1 2.96898 1.312870 1.154360 1.6328 73.09 -0.2614 0.0331 0.2946 1108.1719 0.134822 -421.766525 -421.758315 -421.757371 -421.799967 30.979 -1699.155693 -1709.113633 -1718.596549 -1584.000888 35732 gdb_35733 C#CC1CCC2(CC2)C1 3.96833 0.985360 0.872400 0.7248 89.17 -0.2531 0.0581 0.3112 1381.7417 0.182882 -349.925999 -349.917183 -349.916239 -349.960855 34.300 -2071.893528 -2085.026664 -2096.881564 -1931.396146 35733 gdb_35734 C#CC1CCC2(CC2)O1 3.21859 1.221540 1.098560 1.5541 81.08 -0.2301 0.0399 0.2699 1180.8470 0.158533 -385.845670 -385.837185 -385.836241 -385.879932 32.848 -1885.153125 -1896.716234 -1907.385142 -1757.397940 35734 gdb_35735 C#CC1CCC2(CO2)C1 4.07076 0.994080 0.882530 1.7627 81.66 -0.2565 0.0527 0.3092 1331.0216 0.158790 -385.852094 -385.843612 -385.842668 -385.885754 32.736 -1889.184243 -1900.749234 -1911.418142 -1761.051298 35735 gdb_35736 C#CC1COC2(CC2)C1 4.21337 1.010130 0.917730 0.8598 82.09 -0.2354 0.0489 0.2843 1308.9551 0.158836 -385.846348 -385.837864 -385.836920 -385.880147 32.811 -1885.578576 -1897.142312 -1907.811220 -1757.532855 35736 gdb_35737 C#CC1OCC2(CC2)O1 2.88538 1.423130 1.196610 1.4805 73.08 -0.2475 0.0328 0.2802 1078.6407 0.134597 -421.765639 -421.757357 -421.756413 -421.799577 31.105 -1698.599720 -1708.512479 -1717.995395 -1583.756160 35737 gdb_35738 N#CC1CC2(CC2)CN1 3.81426 1.035330 0.931840 4.2387 79.94 -0.2503 0.0210 0.2713 1286.9843 0.161569 -382.069349 -382.061108 -382.060164 -382.103488 31.389 -1864.638601 -1876.354194 -1887.023102 -1736.446042 35738 gdb_35739 N#CC1CC2(CC2)CO1 2.78473 1.373930 1.161550 4.1880 75.26 -0.2730 0.0213 0.2943 1109.0193 0.148602 -401.949582 -401.941418 -401.940474 -401.982987 30.573 -1801.754669 -1812.630028 -1822.705940 -1679.839083 35739 gdb_35740 N#CC1CC2(CN2)CN1 2.91916 1.300700 1.147290 3.7847 75.37 -0.2475 0.0274 0.2749 1121.6812 0.150196 -398.112586 -398.104501 -398.103557 -398.146126 30.526 -1743.166036 -1754.090340 -1764.166252 -1620.974974 35740 gdb_35741 N#CC1CC2(CN2)CO1 2.83097 1.376630 1.169920 4.8494 71.74 -0.2616 0.0165 0.2781 1087.1457 0.137296 -417.989722 -417.981717 -417.980773 -418.023073 29.695 -1678.338709 -1688.424661 -1697.907577 -1562.766611 35741 gdb_35742 N#CC1CC2(CO2)CN1 3.06136 1.263130 1.135640 4.3418 71.88 -0.2538 0.0249 0.2787 1115.0004 0.137328 -417.995935 -417.987959 -417.987014 -418.029305 29.826 -1682.237422 -1692.341572 -1701.823861 -1566.677247 35742 gdb_35743 N#CC1CC2(CO2)CO1 3.00399 1.313630 1.155250 5.0108 68.19 -0.2812 0.0126 0.2938 1085.2934 0.124465 -437.872291 -437.864408 -437.863464 -437.905575 28.995 -1616.920638 -1626.194594 -1635.084514 -1508.044062 35743 gdb_35744 N#CC1CCC2(CC2)C1 3.94911 0.994410 0.880100 4.2633 83.69 -0.2806 0.0386 0.3192 1345.1058 0.172838 -366.034899 -366.026472 -366.025528 -366.068824 32.140 -1991.625087 -2004.113144 -2015.375048 -1856.920868 35744 gdb_35745 N#CC1CCC2(CC2)N1 3.55126 1.129110 1.034420 3.2922 79.75 -0.2315 0.0274 0.2589 1211.2847 0.161194 -382.073252 -382.065003 -382.064059 -382.107039 31.668 -1867.087769 -1878.798342 -1889.467250 -1738.674327 35745 gdb_35746 N#CC1CCC2(CC2)O1 3.26793 1.219710 1.098510 4.0882 75.99 -0.2495 0.0206 0.2702 1156.7775 0.148203 -401.952828 -401.944688 -401.943744 -401.986755 30.832 -1803.791563 -1814.681982 -1824.757894 -1682.203537 35746 gdb_35747 N#CC1CCC2(CN2)C1 3.97798 0.998280 0.889200 5.0376 80.04 -0.2534 0.0347 0.2881 1317.5737 0.161538 -382.076176 -382.067976 -382.067032 -382.109986 31.241 -1868.922605 -1880.663926 -1891.332834 -1740.523596 35747 gdb_35748 N#CC1CCC2(CO2)C1 4.04746 1.001280 0.889180 4.4601 76.29 -0.2736 0.0327 0.3063 1297.0982 0.148662 -401.960178 -401.952081 -401.951136 -401.993635 30.583 -1808.403754 -1819.321156 -1829.396440 -1686.520799 35748 gdb_35749 N#CC1COC2(CC2)C1 3.96129 1.044040 0.951740 3.1398 76.58 -0.2546 0.0293 0.2839 1254.9752 0.148702 -401.953955 -401.945853 -401.944909 -401.987862 30.648 -1804.498766 -1815.413030 -1825.488942 -1682.898189 35749 gdb_35750 N#CC1OCC2(CC2)O1 2.85769 1.461390 1.211950 3.7154 68.27 -0.2721 0.0137 0.2858 1046.0393 0.124268 -437.871150 -437.863238 -437.862294 -437.904330 29.166 -1616.204650 -1625.460408 -1634.350328 -1507.262813 35750 gdb_35751 C#CC1CCC2CC1C2 2.89771 1.419450 1.267360 0.7195 86.75 -0.2549 0.0538 0.3087 1099.7447 0.185161 -349.922477 -349.914665 -349.913721 -349.954461 32.166 -2069.683442 -2083.446597 -2095.301497 -1927.383853 35751 gdb_35752 C#CC1CCC2CC1O2 3.02575 1.448940 1.295400 2.0890 79.72 -0.2376 0.0537 0.2913 1054.1352 0.160860 -385.847662 -385.840017 -385.839073 -385.879612 30.804 -1886.403123 -1898.493339 -1909.162247 -1757.197137 35752 gdb_35753 C#CC1COC2CC1C2 3.33222 1.341300 1.168640 1.1234 80.39 -0.2419 0.0471 0.2890 1099.9461 0.160763 -385.839907 -385.832282 -385.831338 -385.871799 30.896 -1881.536791 -1893.639557 -1904.308465 -1752.294410 35753 gdb_35754 C#CC1COC2CN1C2 3.41250 1.390030 1.204820 0.4046 77.09 -0.2182 0.0340 0.2522 1059.7535 0.148869 -401.863719 -401.856221 -401.855276 -401.895507 30.101 -1747.874864 -1759.168143 -1769.243428 -1624.944596 35754 gdb_35755 C#CC1NCC2CC1O2 3.10103 1.477930 1.321850 2.6293 76.24 -0.2166 0.0419 0.2585 1022.7927 0.149336 -401.881449 -401.873907 -401.872963 -401.913301 30.292 -1759.000598 -1770.266267 -1780.342179 -1636.110491 35755 gdb_35756 C#CC1OCC2CC1C2 3.04273 1.471520 1.318820 1.4973 80.11 -0.2544 0.0370 0.2914 1040.2514 0.160704 -385.840371 -385.832751 -385.831807 -385.872314 30.696 -1881.827955 -1893.933859 -1904.602767 -1752.617577 35756 gdb_35757 C#CC1OCC2CC1O2 3.17055 1.505530 1.353800 1.4898 73.03 -0.2406 0.0364 0.2770 993.3437 0.136508 -421.762741 -421.755335 -421.754391 -421.794536 29.281 -1696.781198 -1707.243656 -1716.726572 -1580.592887 35757 gdb_35758 N#CC1CCC2CC1C2 2.90131 1.434900 1.277590 4.1187 81.39 -0.2942 0.0354 0.3296 1071.0057 0.174964 -366.032003 -366.024551 -366.023607 -366.063831 30.054 -1989.807821 -2002.907699 -2014.169603 -1853.787715 35758 gdb_35759 N#CC1CCC2CC1O2 3.03429 1.464370 1.305070 5.3616 74.45 -0.2575 0.0350 0.2925 1025.9083 0.150696 -401.956385 -401.949121 -401.948176 -401.988135 28.671 -1806.023613 -1817.463729 -1827.539014 -1683.069499 35759 gdb_35760 N#CC1CCC2CN1C2 3.00372 1.466390 1.295390 4.6134 78.04 -0.2283 0.0255 0.2538 1041.1827 0.162881 -382.055890 -382.048484 -382.047540 -382.087817 29.396 -1856.192957 -1868.432520 -1879.101428 -1726.612349 35760 gdb_35761 N#CC1CNC2CN1C2 3.37130 1.379950 1.192010 4.8760 75.33 -0.2186 0.0195 0.2382 1058.7710 0.151530 -398.092456 -398.085210 -398.084266 -398.124114 28.872 -1730.534280 -1741.985064 -1752.060976 -1607.162246 35761 gdb_35762 N#CC1COC2CC1C2 3.33309 1.349970 1.173680 3.4134 75.09 -0.2585 0.0270 0.2855 1072.3307 0.150541 -401.947690 -401.940429 -401.939485 -401.979408 28.798 -1800.567422 -1812.009421 -1822.085333 -1677.593228 35762 gdb_35763 N#CC1COC2CN1C2 3.41516 1.399070 1.210000 3.8032 71.75 -0.2375 0.0130 0.2505 1032.8343 0.138595 -417.970328 -417.963184 -417.962240 -418.001952 28.050 -1666.168799 -1676.795037 -1686.277953 -1549.512994 35763 gdb_35764 N#CC1NCC2CC1C2 2.98633 1.456220 1.295050 4.9160 77.87 -0.2399 0.0247 0.2646 1043.1451 0.163262 -382.067368 -382.059925 -382.058981 -382.099251 29.739 -1863.395506 -1875.611851 -1886.280759 -1733.787287 35764 gdb_35765 N#CC1NCC2CC1N2 3.06832 1.468220 1.305570 6.1424 74.74 -0.2293 0.0277 0.2569 1021.5774 0.151858 -398.104114 -398.096800 -398.095856 -398.135876 29.063 -1737.849780 -1749.257894 -1759.333806 -1614.543006 35765 gdb_35766 N#CC1NCC2CC1O2 3.12021 1.487550 1.326300 6.0725 70.99 -0.2351 0.0233 0.2584 997.3517 0.138944 -417.989664 -417.982420 -417.981476 -418.021416 28.378 -1678.302313 -1688.865800 -1698.348716 -1561.726829 35766 gdb_35767 N#CC1OCC2CC1C2 3.04960 1.485150 1.327850 4.2490 74.83 -0.2787 0.0173 0.2959 1013.2386 0.150419 -401.947734 -401.940452 -401.939508 -401.979525 28.679 -1800.595032 -1812.023854 -1822.099766 -1677.666647 35767 gdb_35768 N#CC1OCC2CC1N2 3.13265 1.498860 1.340690 5.4607 71.66 -0.2456 0.0208 0.2664 991.0030 0.139039 -417.984315 -417.977171 -417.976227 -418.015963 27.991 -1674.945768 -1685.572005 -1695.054921 -1558.305022 35768 gdb_35769 N#CC1OCC2CC1O2 3.18225 1.520400 1.363620 5.0264 67.86 -0.2604 0.0157 0.2760 966.3905 0.126207 -437.869199 -437.862144 -437.861200 -437.900812 27.262 -1614.980380 -1624.773913 -1633.663833 -1505.055236 35769 gdb_35770 C#CC1CC2CC2CO1 3.74158 1.181760 1.004550 1.6010 81.29 -0.2489 0.0372 0.2861 1207.0668 0.160147 -385.843890 -385.835875 -385.834931 -385.876362 31.746 -1884.036159 -1895.894197 -1906.563105 -1755.157733 35770 gdb_35771 C#CC1CC2NC2CO1 3.83840 1.184640 0.999860 2.8818 78.12 -0.2463 0.0386 0.2849 1188.9578 0.148648 -401.885022 -401.877144 -401.876200 -401.917377 30.945 -1761.242688 -1772.297514 -1782.373426 -1638.668217 35771 gdb_35772 C#CC1CC2OC2CO1 3.87349 1.193090 1.006350 2.4423 74.22 -0.2587 0.0319 0.2906 1165.1571 0.135776 -421.769292 -421.761499 -421.760555 -421.801618 30.189 -1700.892010 -1711.111621 -1720.594537 -1585.036906 35772 gdb_35773 C#CC1CCC2CC2C1 3.54261 1.127460 0.952200 0.8107 87.84 -0.2519 0.0603 0.3122 1282.2575 0.184259 -349.927632 -349.919303 -349.918359 -349.960349 33.427 -2072.918251 -2086.356983 -2098.211883 -1931.078626 35773 gdb_35774 C#CC1CCC2CC2O1 3.67776 1.191190 0.993570 1.6959 81.44 -0.2433 0.0394 0.2828 1213.0094 0.159560 -385.842227 -385.834099 -385.833155 -385.874809 32.098 -1882.992612 -1894.779741 -1905.448649 -1754.183212 35774 gdb_35775 C#CC1CCC2OC2C1 3.62741 1.151780 0.972380 1.6728 80.68 -0.2569 0.0545 0.3115 1226.4321 0.160207 -385.857799 -385.849748 -385.848804 -385.890306 31.757 -1892.764182 -1904.599629 -1915.268537 -1763.907719 35775 gdb_35776 C#CC1CN2CC2CO1 3.77914 1.215650 1.030500 0.5127 78.36 -0.2241 0.0284 0.2525 1166.7298 0.148281 -401.875926 -401.868031 -401.867087 -401.908376 30.834 -1755.534866 -1766.579025 -1776.654937 -1633.020009 35776 gdb_35777 C#CC1COC2CC2C1 3.69737 1.160100 0.984270 1.1175 80.63 -0.2299 0.0509 0.2808 1218.9738 0.160096 -385.841276 -385.833183 -385.832239 -385.873834 32.010 -1882.395851 -1894.204942 -1904.873851 -1753.571390 35777 gdb_35778 C#CC1COC2CC2N1 3.72596 1.204760 1.017180 1.0357 77.39 -0.2126 0.0393 0.2519 1174.9180 0.148296 -401.877658 -401.869610 -401.868666 -401.910180 31.650 -1756.621712 -1767.569861 -1777.645773 -1634.152035 35778 gdb_35779 C#CC1COC2CC2O1 3.86395 1.220390 1.022010 0.3506 74.43 -0.2335 0.0270 0.2605 1154.0893 0.135304 -421.753814 -421.745907 -421.744963 -421.786246 30.686 -1691.179426 -1701.327501 -1710.810417 -1575.390837 35779 gdb_35780 C#CC1OCC2CC2O1 3.89997 1.247160 1.046450 1.9590 74.36 -0.2557 0.0343 0.2900 1140.5061 0.135746 -421.763853 -421.756104 -421.755160 -421.796087 30.244 -1697.478988 -1707.726210 -1717.209126 -1581.566153 35780 gdb_35781 N#CC1CC2CC2CN1 3.62495 1.161680 0.981860 4.6728 79.04 -0.2418 0.0275 0.2692 1212.8969 0.162594 -382.071977 -382.064131 -382.063187 -382.104430 30.744 -1866.287695 -1878.251154 -1888.920062 -1737.037156 35781 gdb_35782 N#CC1CC2CC2CO1 3.74455 1.186740 1.006830 4.9067 75.93 -0.2724 0.0159 0.2884 1178.8856 0.149884 -401.950322 -401.942660 -401.941716 -401.982621 29.702 -1802.219026 -1813.409394 -1823.485306 -1679.609415 35782 gdb_35783 N#CC1CC2NC2CN1 2.45093 1.549040 1.442010 4.4407 74.79 -0.2436 0.0356 0.2792 1010.0646 0.151565 -398.114512 -398.106864 -398.105920 -398.146673 29.686 -1744.374619 -1755.573144 -1765.649056 -1621.318221 35783 gdb_35784 N#CC1CC2NC2CO1 3.83775 1.190670 1.003280 6.0036 72.77 -0.2612 0.0173 0.2785 1159.9715 0.138370 -417.991385 -417.983860 -417.982916 -418.023566 28.903 -1679.382256 -1689.769413 -1699.252329 -1563.075973 35784 gdb_35785 N#CC1CC2OC2CN1 3.71441 1.188800 1.004430 4.4347 71.90 -0.2515 0.0218 0.2733 1157.0144 0.138608 -418.000792 -417.993239 -417.992295 -418.033010 29.001 -1685.285234 -1695.654820 -1705.137736 -1569.002168 35785 gdb_35786 N#CC1CC2OC2CO1 3.87367 1.198820 1.009510 4.8466 68.94 -0.2823 0.0099 0.2922 1136.6326 0.125476 -437.874765 -437.867320 -437.866376 -437.906921 28.167 -1618.473095 -1628.021900 -1636.911820 -1508.888689 35786 gdb_35787 N#CC1CCC2CC2C1 3.54292 1.132230 0.954590 4.2999 82.42 -0.2794 0.0411 0.3205 1252.7750 0.174117 -366.036744 -366.028785 -366.027841 -366.069290 31.295 -1992.782841 -2005.564572 -2016.826476 -1857.213287 35787 gdb_35788 N#CC1CCC2CC2N1 3.58369 1.175120 0.983990 4.3791 79.11 -0.2333 0.0286 0.2619 1209.8384 0.162374 -382.072375 -382.064480 -382.063536 -382.104826 30.939 -1866.537443 -1878.470154 -1889.139062 -1737.285649 35788 gdb_35789 N#CC1CCC2CC2O1 3.67425 1.197360 0.997480 4.9434 76.03 -0.2638 0.0185 0.2822 1183.7591 0.149308 -401.948696 -401.940929 -401.939985 -401.981093 30.040 -1801.198696 -1812.323176 -1822.399088 -1678.650581 35789 gdb_35790 N#CC1CCC2CN2C1 3.58353 1.166070 0.978800 3.9485 79.46 -0.2350 0.0345 0.2695 1211.5275 0.162205 -382.068573 -382.060722 -382.059778 -382.101082 30.447 -1864.151654 -1876.111975 -1886.780884 -1734.936256 35790 gdb_35791 N#CC1CCC2NC2C1 3.58970 1.149170 0.968860 5.2576 79.20 -0.2570 0.0418 0.2987 1220.9629 0.162875 -382.081861 -382.074086 -382.073142 -382.114242 30.392 -1872.489994 -1884.498006 -1895.166914 -1743.194274 35791 gdb_35792 N#CC1CCC2OC2C1 3.62477 1.157770 0.975910 4.1980 75.34 -0.2772 0.0347 0.3119 1196.5883 0.150037 -401.966105 -401.958423 -401.957479 -401.998434 29.639 -1812.123000 -1823.300818 -1833.376730 -1689.532214 35792 gdb_35793 N#CC1CCN2CC2C1 3.73647 1.133060 0.964240 3.0245 79.29 -0.2370 0.0357 0.2727 1222.9261 0.162223 -382.069057 -382.061230 -382.060285 -382.101504 30.438 -1864.455368 -1876.430750 -1887.099031 -1735.201064 35793 gdb_35794 N#CC1CN2CC2CN1 3.66573 1.195700 1.006710 4.0105 76.15 -0.2308 0.0190 0.2499 1172.4479 0.150679 -398.103272 -398.095546 -398.094602 -398.135680 29.856 -1737.321417 -1748.470997 -1758.546909 -1614.420015 35794 gdb_35795 N#CC1CN2CC2CO1 3.77992 1.221170 1.033800 4.0331 73.06 -0.2417 0.0062 0.2479 1138.6260 0.137960 -417.981233 -417.973679 -417.972735 -418.013530 28.823 -1673.011785 -1683.380744 -1692.863660 -1556.778293 35795 gdb_35796 N#CC1CNC2CC2N1 3.64662 1.196500 1.006150 3.8259 76.02 -0.2148 0.0239 0.2387 1173.1745 0.150930 -398.106565 -398.098778 -398.097834 -398.138921 30.465 -1739.387805 -1750.499106 -1760.575018 -1616.453771 35796 gdb_35797 N#CC1CNC2CC2O1 3.75606 1.215640 1.016200 4.6426 72.94 -0.2277 0.0133 0.2410 1149.5945 0.137879 -417.981873 -417.974224 -417.973280 -418.014145 29.539 -1673.413391 -1683.722736 -1693.205652 -1557.164211 35797 gdb_35798 N#CC1COC2CC2C1 3.69742 1.165390 0.987190 3.7374 75.34 -0.2473 0.0303 0.2777 1189.8061 0.149898 -401.948979 -401.941258 -401.940314 -401.981342 29.903 -1801.376281 -1812.529626 -1822.605538 -1678.806831 35798 gdb_35799 N#CC1COC2CC2N1 3.74336 1.208130 1.017490 3.4519 72.14 -0.2313 0.0177 0.2490 1148.0071 0.137979 -417.983620 -417.975922 -417.974978 -418.015971 29.616 -1674.509649 -1684.788246 -1694.271162 -1558.310042 35799 gdb_35800 N#CC1COC2CC2O1 3.85728 1.227310 1.026870 3.8621 69.12 -0.2522 0.0047 0.2569 1124.9533 0.124939 -437.858539 -437.850980 -437.850036 -437.890797 28.684 -1608.291134 -1617.768403 -1626.658323 -1498.770734 35800 gdb_35801 N#CC1OCC2CC2O1 3.89876 1.253280 1.050190 5.5633 69.06 -0.2762 0.0128 0.2890 1112.6778 0.125365 -437.867963 -437.860548 -437.859604 -437.900032 28.284 -1614.204779 -1623.772409 -1632.662329 -1504.565779 35801 gdb_35802 C#CC1CCC2CCC12 2.87680 1.395050 1.098910 0.7997 87.24 -0.2530 0.0583 0.3112 1166.9875 0.184185 -349.929816 -349.921629 -349.920685 -349.962536 32.755 -2074.288730 -2087.816569 -2099.671469 -1932.450989 35802 gdb_35803 C#CC1CCC2COC12 3.01934 1.424790 1.125620 2.2604 80.56 -0.2426 0.0555 0.2981 1116.8189 0.160416 -385.852966 -385.845057 -385.844113 -385.885426 30.980 -1889.731431 -1901.655984 -1912.324892 -1760.845475 35803 gdb_35804 C#CC1CCC2OCC12 2.99460 1.416160 1.125640 1.4913 80.07 -0.2464 0.0519 0.2983 1112.7681 0.160407 -385.854576 -385.846675 -385.845731 -385.887006 31.023 -1890.741720 -1902.671294 -1913.340202 -1761.836939 35804 gdb_35805 C#CC1COC2CCC12 2.95841 1.430480 1.128690 1.0198 79.93 -0.2464 0.0495 0.2959 1111.6862 0.160148 -385.851436 -385.843443 -385.842498 -385.884271 31.222 -1888.771342 -1900.643185 -1911.311465 -1760.120702 35805 gdb_35806 C#CC1COC2COC12 3.10039 1.463560 1.155730 0.9168 73.30 -0.2486 0.0459 0.2945 1061.9508 0.136435 -421.772499 -421.764831 -421.763886 -421.804841 29.423 -1702.904431 -1713.202481 -1722.684770 -1587.059367 35806 gdb_35807 C#CC1OCC2CCC12 2.95607 1.461060 1.144240 1.6931 80.56 -0.2531 0.0361 0.2891 1106.2791 0.159980 -385.847518 -385.839500 -385.838556 -385.880618 31.089 -1886.312762 -1898.168917 -1908.837825 -1757.828412 35807 gdb_35808 C#CC1OCC2COC12 2.51796 1.731290 1.295490 1.7638 72.17 -0.2556 0.0319 0.2876 1004.8444 0.136405 -421.762872 -421.755115 -421.754171 -421.795880 29.278 -1696.863402 -1707.105604 -1716.588520 -1581.436259 35808 gdb_35809 C#CC1OCC2OCC12 2.48443 1.720580 1.302730 1.4596 72.09 -0.2533 0.0289 0.2822 1003.3797 0.136438 -421.763742 -421.756029 -421.755085 -421.796521 29.280 -1697.409335 -1707.679147 -1717.162063 -1581.838492 35809 gdb_35810 N#CC1CCC2CCC12 2.87171 1.409780 1.107400 4.2488 81.83 -0.2974 0.0394 0.3368 1137.2570 0.174062 -366.039073 -366.031259 -366.030315 -366.071629 30.603 -1994.244310 -2007.117029 -2018.378933 -1858.681030 35810 gdb_35811 N#CC1CCC2CCN12 3.00409 1.447860 1.127830 4.3914 78.58 -0.2311 0.0246 0.2558 1102.7660 0.162123 -382.072129 -382.064368 -382.063424 -382.104685 29.872 -1866.383076 -1878.399873 -1889.068781 -1737.197171 35811 gdb_35812 N#CC1CCC2COC12 3.01882 1.439280 1.134880 5.6550 75.21 -0.2638 0.0353 0.2991 1087.1044 0.150279 -401.961314 -401.953788 -401.952843 -401.993581 28.841 -1809.116605 -1820.392314 -1830.467598 -1686.486913 35812 gdb_35813 N#CC1CCC2OCC12 2.99181 1.430800 1.134510 3.7799 74.80 -0.2603 0.0321 0.2924 1083.4405 0.150238 -401.962740 -401.955214 -401.954269 -401.994988 28.892 -1810.011432 -1821.287142 -1831.362426 -1687.369818 35813 gdb_35814 N#CC1CCN2CCC12 2.85975 1.483920 1.146880 3.1718 78.70 -0.2276 0.0342 0.2618 1092.1384 0.162544 -382.074136 -382.066482 -382.065538 -382.106581 29.648 -1867.642487 -1879.726427 -1890.395335 -1738.386928 35814 gdb_35815 N#CC1CNC2CNC12 3.07546 1.421270 1.124750 4.8791 75.85 -0.2328 0.0404 0.2731 1088.0265 0.151502 -398.119937 -398.112358 -398.111414 -398.152175 29.370 -1747.778855 -1759.020679 -1769.096591 -1624.770776 35815 gdb_35816 N#CC1CNC2COC12 3.04367 1.466550 1.152670 5.4695 71.96 -0.2507 0.0323 0.2831 1056.3128 0.139018 -418.000493 -417.993086 -417.992142 -418.032671 28.245 -1685.097608 -1695.558811 -1705.041727 -1568.789443 35816 gdb_35817 N#CC1COC2CCC12 2.95450 1.446320 1.137950 3.1294 74.71 -0.2660 0.0296 0.2956 1082.1449 0.149974 -401.959257 -401.951643 -401.950699 -401.991874 29.102 -1807.825819 -1819.046307 -1829.122219 -1685.415755 35817 gdb_35818 N#CC1COC2CNC12 3.13728 1.434110 1.138850 4.0386 72.00 -0.2434 0.0332 0.2766 1063.2318 0.138725 -417.999604 -417.992147 -417.991203 -418.031789 28.431 -1684.539753 -1694.969580 -1704.452496 -1568.235980 35818 gdb_35819 N#CC1COC2COC12 3.10069 1.479550 1.166100 4.2691 68.16 -0.2724 0.0246 0.2970 1032.3482 0.126222 -437.879383 -437.872092 -437.871148 -437.911521 27.322 -1621.370932 -1631.016373 -1639.906293 -1511.775230 35819 gdb_35820 N#CC1NCC2CCC12 2.61443 1.560770 1.187250 4.9112 77.87 -0.2492 0.0217 0.2708 1080.2854 0.162681 -382.070175 -382.062415 -382.061471 -382.102978 30.017 -1865.156923 -1877.174348 -1887.843256 -1736.126013 35820 gdb_35821 N#CC1NCC2CNC12 2.72508 1.565630 1.187110 5.8541 75.03 -0.2360 0.0283 0.2643 1059.9401 0.151322 -398.109760 -398.102111 -398.101167 -398.142343 29.347 -1741.392696 -1752.590594 -1762.666506 -1618.601107 35821 gdb_35822 N#CC1NCC2COC12 2.47494 1.744200 1.291220 5.9107 70.65 -0.2522 0.0190 0.2713 1000.9679 0.138788 -417.989549 -417.982016 -417.981072 -418.022388 28.248 -1678.230150 -1688.612286 -1698.095202 -1562.336768 35822 gdb_35823 N#CC1NCC2OCC12 2.47302 1.707660 1.278600 5.1510 70.49 -0.2502 0.0137 0.2640 1006.2229 0.138818 -417.990017 -417.982510 -417.981566 -418.022718 28.255 -1678.523824 -1688.922276 -1698.405192 -1562.543846 35823 gdb_35824 N#CC1OCC2CCC12 2.30667 1.805440 1.335630 3.9906 73.74 -0.2800 0.0157 0.2957 1006.9766 0.149924 -401.950437 -401.942761 -401.941817 -401.983389 29.024 -1802.291189 -1813.472772 -1823.548684 -1680.091342 35824 gdb_35825 N#CC1OCC2CNC12 2.78800 1.580250 1.209070 5.3493 71.55 -0.2457 0.0205 0.2662 1033.4416 0.138645 -417.990206 -417.982692 -417.981747 -418.022739 28.327 -1678.642423 -1689.036482 -1698.518771 -1562.557023 35825 gdb_35826 N#CC1OCC2COC12 2.53829 1.751660 1.308180 4.9857 67.14 -0.2734 0.0112 0.2847 977.6124 0.126066 -437.869466 -437.862046 -437.861101 -437.902291 27.299 -1615.147925 -1624.712417 -1633.601710 -1505.983322 35826 gdb_35827 N#CC1OCC2OCC12 2.49320 1.748570 1.312930 4.1676 67.07 -0.2686 0.0082 0.2768 976.6834 0.126047 -437.869850 -437.862435 -437.861490 -437.902576 27.306 -1615.388889 -1624.956518 -1633.845811 -1506.162162 35827 gdb_35828 C#CC1=CCCC1C#N 2.07529 1.604220 1.023740 4.0754 84.13 -0.2456 -0.0365 0.2091 1161.5915 0.124511 -363.612966 -363.604638 -363.603694 -363.646289 30.850 -1727.543572 -1736.539541 -1745.429461 -1619.203516 35828 gdb_35829 C#CC1=CCNC1C#N 2.06242 1.679100 1.014430 4.9543 80.48 -0.2457 -0.0396 0.2061 1139.5621 0.112729 -379.646935 -379.638495 -379.637550 -379.681473 30.502 -1600.255254 -1608.291762 -1616.588058 -1499.054995 35829 gdb_35830 C#CC1=CCOC1C#N 2.12224 1.670480 1.028050 4.3367 77.02 -0.2565 -0.0480 0.2085 1114.4576 0.100048 -399.525504 -399.517359 -399.516415 -399.558768 29.399 -1536.327147 -1543.660217 -1551.364145 -1441.065006 35830 gdb_35831 C#CC1CCC=C1C#C 1.97680 1.707110 0.960200 1.0349 89.39 -0.2301 -0.0206 0.2095 1207.4983 0.134560 -347.505097 -347.496381 -347.495437 -347.538515 33.105 -1808.458975 -1818.100651 -1827.583567 -1693.801158 35831 gdb_35832 C#CC1CCC=C1C#N 1.96519 1.727160 0.964280 4.6032 83.03 -0.2647 -0.0452 0.2195 1182.0038 0.124467 -363.610230 -363.601908 -363.600963 -363.643488 30.855 -1725.826708 -1734.826442 -1743.715734 -1617.445863 35832 gdb_35833 C#CC1NCC=C1C#N 2.07815 1.644830 1.033430 3.9513 79.27 -0.2558 -0.0498 0.2060 1131.5467 0.113104 -379.643519 -379.635273 -379.634329 -379.676876 30.212 -1598.111683 -1606.269928 -1614.566852 -1496.170336 35833 gdb_35834 C#CC1OCC=C1C#C 2.08911 1.670750 1.020420 1.4799 82.12 -0.2400 -0.0314 0.2086 1141.0457 0.110301 -383.419665 -383.411143 -383.410199 -383.453188 31.481 -1618.516393 -1626.502073 -1634.798997 -1517.039403 35834 gdb_35835 C#CC1OCC=C1C#N 2.08861 1.679420 1.024710 3.2720 75.96 -0.2707 -0.0571 0.2136 1115.6708 0.100105 -399.522980 -399.514839 -399.513895 -399.556342 29.282 -1534.743314 -1542.078895 -1549.782823 -1439.542669 35835 gdb_35836 N#CC1CCC=C1C#N 2.08099 1.602060 1.025760 6.1010 77.62 -0.2846 -0.0622 0.2224 1138.1687 0.114307 -379.715741 -379.707796 -379.706852 -379.748837 28.707 -1643.431638 -1651.778763 -1660.075687 -1541.326511 35836 gdb_35837 N#CC1NCC=C1C#N 2.08042 1.659200 1.026780 6.4409 74.12 -0.2723 -0.0663 0.2060 1112.9252 0.102607 -395.748692 -395.740718 -395.739773 -395.782145 28.319 -1515.504516 -1522.944263 -1530.647563 -1420.000784 35837 gdb_35838 N#CC1OCC=C1C#N 2.12703 1.665280 1.030470 5.4037 70.80 -0.2914 -0.0749 0.2164 1091.9109 0.089748 -415.626162 -415.618383 -415.617439 -415.659244 27.304 -1450.886777 -1457.560335 -1464.671267 -1361.887803 35838 gdb_35839 C#CC1CCC=CC=C1 3.31260 1.179920 0.904210 0.7976 90.87 -0.2183 -0.0262 0.1921 1282.4847 0.160120 -348.733065 -348.724673 -348.723729 -348.766400 32.630 -1951.168327 -1962.790421 -1973.459329 -1823.087465 35839 gdb_35840 C#CC1OCC=CC=C1 3.41965 1.262000 0.962130 1.3751 84.23 -0.2249 -0.0345 0.1904 1197.4146 0.135594 -384.646152 -384.638086 -384.637142 -384.678830 31.138 -1760.296404 -1770.345334 -1779.828250 -1644.918207 35840 gdb_35841 N#CC1CCC=CC=C1 3.29815 1.188460 0.908840 4.1831 85.33 -0.2337 -0.0413 0.1925 1251.3755 0.149939 -364.841730 -364.833716 -364.832772 -364.874828 30.508 -1870.752421 -1881.722533 -1891.798445 -1748.900213 35841 gdb_35842 N#CC1NCC=CC=C1 3.35354 1.241100 0.941170 3.8949 82.18 -0.2306 -0.0413 0.1894 1203.0897 0.138043 -380.873521 -380.865623 -380.864679 -380.906297 30.044 -1742.097388 -1752.251112 -1761.734028 -1626.420497 35842 gdb_35843 N#CC1OCC=CC=C1 3.40673 1.271290 0.966950 4.8154 78.71 -0.2418 -0.0510 0.1908 1167.7798 0.125317 -400.752381 -400.744674 -400.743730 -400.784872 29.083 -1678.351887 -1687.736911 -1696.626831 -1569.233719 35843 gdb_35844 C#CC1CCC=CCC1 3.14265 1.132850 0.886820 0.5926 90.01 -0.2399 0.0168 0.2567 1335.4885 0.183521 -349.936753 -349.927943 -349.926998 -349.970156 34.422 -2078.641760 -2091.778661 -2103.632934 -1937.232607 35844 gdb_35845 C#CC1CCC=CCO1 3.22796 1.200680 0.913910 1.5118 83.86 -0.2467 0.0152 0.2618 1272.0078 0.159056 -385.850891 -385.842266 -385.841322 -385.884527 32.881 -1888.429350 -1899.904607 -1910.573515 -1760.281344 35845 gdb_35846 C#CC1CCN=COC1 3.40816 1.172670 0.914380 1.5621 79.33 -0.2469 0.0101 0.2570 1245.1128 0.148206 -401.917997 -401.909521 -401.908577 -401.951445 31.782 -1781.934797 -1792.614373 -1802.690285 -1660.046194 35846 gdb_35847 C#CC1OCC=CCO1 3.33113 1.277420 0.961190 2.3103 77.13 -0.2526 0.0103 0.2629 1195.6389 0.135010 -421.772296 -421.764006 -421.763062 -421.805396 31.192 -1702.777047 -1712.684787 -1722.167703 -1587.407635 35847 gdb_35848 N#CC1CCC=CCC1 3.13857 1.138200 0.888250 4.0832 84.54 -0.2531 0.0037 0.2568 1306.4526 0.173354 -366.045900 -366.037450 -366.036505 -366.079165 32.305 -1998.528314 -2011.001938 -2022.263214 -1863.409938 35848 gdb_35849 N#CC1CCC=CCN1 3.20203 1.167830 0.901130 4.5795 81.39 -0.2370 -0.0019 0.2351 1274.0621 0.161745 -382.080661 -382.072259 -382.071315 -382.114136 31.832 -1871.736983 -1883.351547 -1894.020455 -1743.127758 35849 gdb_35850 N#CC1CCC=CCO1 3.21672 1.208040 0.917190 4.7563 78.51 -0.2604 0.0009 0.2613 1242.7931 0.148798 -401.957804 -401.949534 -401.948590 -401.991246 30.835 -1806.914048 -1817.722891 -1827.798803 -1685.021680 35850 gdb_35851 N#CC1CCN=COC1 3.40388 1.177970 0.916550 2.0378 74.12 -0.2616 -0.0044 0.2572 1216.3044 0.137913 -418.024851 -418.016730 -418.015786 -418.058115 29.737 -1700.382473 -1710.395634 -1719.878550 -1584.755782 35851 gdb_35852 N#CC1OCC=CCO1 3.32135 1.285330 0.964650 5.6594 71.86 -0.2683 -0.0045 0.2638 1167.6025 0.124689 -437.877275 -437.869325 -437.868381 -437.910202 29.204 -1620.048143 -1629.280055 -1638.169975 -1510.947546 35852 gdb_35853 C#CC1CCCC11CC1 2.06485 1.698100 1.166120 0.6776 87.41 -0.2545 0.0527 0.3073 1152.4741 0.183024 -349.924384 -349.915704 -349.914760 -349.958327 34.169 -2070.880101 -2084.098579 -2095.953479 -1929.809803 35853 gdb_35854 C#CC1CCCC11CO1 2.16590 1.656340 1.186990 1.3822 79.93 -0.2518 0.0442 0.2960 1109.2758 0.158922 -385.851205 -385.842714 -385.841770 -385.884921 32.629 -1888.626387 -1900.185731 -1910.854639 -1760.528583 35854 gdb_35855 C#CC1CCOC11CC1 2.37285 1.646990 1.109100 1.0987 80.88 -0.2342 0.0465 0.2807 1123.0612 0.158777 -385.846158 -385.837558 -385.836613 -385.879787 32.857 -1885.459350 -1896.950294 -1907.618575 -1757.306952 35855 gdb_35856 C#CC1COCC11CC1 2.10664 1.726840 1.173100 1.4970 80.60 -0.2461 0.0481 0.2942 1110.8679 0.159053 -385.841140 -385.832629 -385.831685 -385.875236 32.498 -1882.310509 -1893.857303 -1904.526211 -1754.451158 35856 gdb_35857 C#CC1COCC11CN1 2.13672 1.727310 1.176290 1.7687 77.02 -0.2432 0.0397 0.2829 1088.4227 0.147881 -401.882464 -401.874139 -401.873195 -401.916055 31.593 -1759.637520 -1770.411849 -1780.487762 -1637.838651 35857 gdb_35858 C#CC1COCC11CO1 2.22312 1.699230 1.084280 1.9213 73.39 -0.2488 0.0412 0.2901 1103.8902 0.135103 -421.767215 -421.759046 -421.758101 -421.800365 30.940 -1699.588674 -1709.572342 -1719.054630 -1584.250637 35858 gdb_35859 C#CC1OCCC11CC1 2.11761 1.760060 1.169550 1.5866 80.25 -0.2550 0.0359 0.2909 1107.7771 0.159052 -385.841685 -385.833234 -385.832290 -385.875736 32.535 -1882.652502 -1894.236945 -1904.905853 -1754.764913 35859 gdb_35860 C#CC1OCCC11CN1 2.20608 1.697870 1.198810 1.4341 76.63 -0.2467 0.0319 0.2785 1081.0794 0.147844 -401.882937 -401.874595 -401.873651 -401.916639 31.629 -1759.934332 -1770.697994 -1780.773906 -1638.205116 35860 gdb_35861 C#CC1OCCC11CO1 2.22261 1.708920 1.192570 2.3746 72.73 -0.2591 0.0302 0.2893 1065.9998 0.134998 -421.766628 -421.758417 -421.757473 -421.799954 30.953 -1699.220326 -1709.177639 -1718.660555 -1583.992731 35861 gdb_35862 C#CC1OCOC11CC1 2.30373 1.767210 1.160210 1.2723 73.42 -0.2544 0.0251 0.2795 1063.1410 0.134821 -421.765982 -421.757784 -421.756839 -421.799212 31.102 -1698.814955 -1708.780426 -1718.262714 -1583.527119 35862 gdb_35863 N#CC1CCCC11CC1 2.07983 1.707590 1.178410 4.0101 82.14 -0.2839 0.0345 0.3184 1124.8236 0.172838 -366.033989 -366.025660 -366.024716 -366.067776 32.040 -1991.054054 -2003.603607 -2014.865511 -1856.263238 35863 gdb_35864 N#CC1CCCC11CN1 2.10409 1.710240 1.181360 2.8076 78.71 -0.2567 0.0253 0.2821 1102.5630 0.161548 -382.075087 -382.066894 -382.065950 -382.108852 31.171 -1868.239248 -1879.984961 -1890.653869 -1739.812001 35864 gdb_35865 N#CC1CCCC11CO1 2.14488 1.695620 1.184220 2.8217 74.91 -0.2762 0.0256 0.3018 1085.7540 0.148692 -401.959544 -401.951440 -401.950496 -401.993021 30.511 -1808.005914 -1818.918923 -1828.994835 -1686.135508 35865 gdb_35866 N#CC1CCOC11CC1 2.34737 1.682630 1.124970 3.0014 75.56 -0.2547 0.0270 0.2817 1091.8256 0.148660 -401.953722 -401.945491 -401.944547 -401.987643 30.683 -1804.352556 -1815.185872 -1825.261784 -1682.760765 35866 gdb_35867 N#CC1COCC11CC1 2.09203 1.771970 1.171310 4.2482 75.42 -0.2694 0.0281 0.2975 1085.9120 0.148958 -401.949399 -401.941329 -401.940385 -401.982792 30.337 -1801.639835 -1812.574179 -1822.650091 -1679.716719 35867 gdb_35868 N#CC1COCC11CN1 2.12353 1.766840 1.175810 3.1444 71.98 -0.2638 0.0208 0.2847 1063.7886 0.137661 -417.989879 -417.981948 -417.981003 -418.023227 29.483 -1678.437228 -1688.569616 -1698.051904 -1562.863248 35868 gdb_35869 N#CC1COCC11CO1 2.21536 1.724190 1.095450 2.3175 68.41 -0.2714 0.0203 0.2917 1075.0117 0.124809 -437.873998 -437.866178 -437.865234 -437.907027 28.868 -1617.991796 -1627.305285 -1636.195205 -1508.955205 35869 gdb_35870 N#CC1NCCC11CC1 2.07069 1.773100 1.174660 4.8572 78.52 -0.2505 0.0236 0.2741 1101.7714 0.161588 -382.068791 -382.060602 -382.059658 -382.102258 31.391 -1864.288451 -1876.036674 -1886.705582 -1735.674206 35870 gdb_35871 N#CC1NCCC11CN1 2.13001 1.737190 1.192310 3.4361 75.04 -0.2531 0.0169 0.2700 1076.8626 0.150295 -398.109451 -398.101376 -398.100432 -398.142930 30.515 -1741.198796 -1752.129375 -1762.205287 -1618.969455 35871 gdb_35872 N#CC1NCCC11CO1 2.18651 1.708760 1.199290 3.4818 71.22 -0.2542 0.0174 0.2715 1059.5437 0.137359 -417.993802 -417.985776 -417.984831 -418.027233 29.890 -1680.898946 -1690.971720 -1700.454009 -1565.377049 35872 gdb_35873 N#CC1OCCC11CC1 2.12281 1.780100 1.180870 4.1628 75.07 -0.2812 0.0160 0.2972 1080.4597 0.148788 -401.949160 -401.941057 -401.940112 -401.982766 30.512 -1801.489860 -1812.403497 -1822.478781 -1679.700403 35873 gdb_35874 N#CC1OCCC11CN1 2.18281 1.743660 1.197140 2.5407 71.65 -0.2642 0.0105 0.2747 1056.7134 0.137449 -417.989493 -417.981489 -417.980545 -418.023140 29.658 -1678.195009 -1688.281589 -1697.764505 -1562.808654 35874 gdb_35875 N#CC1OCCC11CO1 2.21012 1.742900 1.194760 3.1115 67.83 -0.2791 0.0090 0.2881 1041.2797 0.124567 -437.872872 -437.864975 -437.864031 -437.906168 28.995 -1617.285221 -1626.550391 -1635.440311 -1508.416174 35875 gdb_35876 N#CC1OCOC11CC1 2.28708 1.801110 1.175910 3.0390 68.33 -0.2711 0.0038 0.2749 1033.9454 0.124559 -437.871491 -437.863660 -437.862716 -437.904532 29.041 -1616.418631 -1625.725217 -1634.615137 -1507.389570 35876 gdb_35877 C#CC1CCCC1C#C 2.14674 1.539100 1.096300 0.9879 85.77 -0.2524 0.0449 0.2972 1172.0534 0.158562 -348.702073 -348.692958 -348.692014 -348.736181 34.434 -1931.720568 -1942.888973 -1953.557881 -1804.124771 35877 gdb_35878 C#CC1CCCC1C#N 2.17579 1.548460 1.098510 4.0116 80.79 -0.2698 0.0266 0.2964 1148.2845 0.148321 -364.810432 -364.801639 -364.800694 -364.844687 32.303 -1851.112644 -1861.593927 -1871.669212 -1729.986465 35878 gdb_35879 C#CC1CCNC1C#N 2.21868 1.573660 1.105600 4.7843 77.43 -0.2475 0.0190 0.2665 1120.5464 0.136754 -380.845768 -380.836984 -380.836040 -380.880777 31.823 -1724.682131 -1734.279881 -1743.762797 -1610.406467 35879 gdb_35880 C#CC1CCOC1C#C 2.21504 1.581880 1.111460 1.2366 78.53 -0.2559 0.0356 0.2915 1120.9122 0.134598 -384.619936 -384.611091 -384.610146 -384.653803 32.764 -1743.845628 -1753.405728 -1762.888017 -1629.213539 35880 gdb_35881 C#CC1CCOC1C#N 2.24530 1.594870 1.115720 3.8883 73.75 -0.2747 0.0167 0.2914 1096.2755 0.124162 -400.726307 -400.717760 -400.716816 -400.760204 30.778 -1661.990217 -1670.848134 -1679.738054 -1553.754327 35881 gdb_35882 C#CC1COCC1C#C 2.08526 1.660220 1.006990 0.5373 78.77 -0.2568 0.0366 0.2934 1160.7112 0.134796 -384.619060 -384.610284 -384.609339 -384.653617 32.706 -1743.295931 -1752.899328 -1762.381617 -1629.096823 35882 gdb_35883 C#CC1COCC1C#N 2.13049 1.662810 1.020210 2.9825 73.89 -0.2732 0.0174 0.2906 1129.6071 0.124601 -400.726221 -400.717827 -400.716883 -400.760401 30.546 -1661.936251 -1670.890177 -1679.780097 -1553.877946 35883 gdb_35884 C#CC1OCCC1C#N 2.22451 1.600610 1.125160 3.0296 73.49 -0.2772 0.0200 0.2972 1089.9671 0.124400 -400.727010 -400.718528 -400.717584 -400.760785 30.617 -1662.431356 -1671.330061 -1680.219981 -1554.118910 35884 gdb_35885 C#CC1OCOC1C#C 2.19092 1.735090 1.138900 1.0490 71.40 -0.2596 0.0180 0.2776 1060.8123 0.110396 -420.538953 -420.530374 -420.529430 -420.572986 31.078 -1556.694834 -1564.644118 -1572.941042 -1455.281850 35885 gdb_35886 C#CC1OCOC1C#N 2.14365 1.832040 1.150030 2.7990 66.36 -0.2844 -0.0052 0.2792 1026.6522 0.100194 -436.643596 -436.635440 -436.634496 -436.677512 28.963 -1473.755087 -1481.080627 -1488.784555 -1378.646058 35886 gdb_35887 N#CC1CCCC1C#N 2.17851 1.555540 1.107900 6.3090 75.64 -0.3219 0.0101 0.3320 1121.5140 0.138064 -380.915943 -380.907513 -380.906569 -380.949900 30.252 -1768.717575 -1778.537464 -1788.020380 -1653.781772 35887 gdb_35888 N#CC1CCNC1C#N 2.22331 1.581970 1.118120 6.6011 72.39 -0.2692 0.0027 0.2719 1092.4811 0.126565 -396.950710 -396.942337 -396.941393 -396.984869 29.722 -1641.930009 -1650.896485 -1659.786405 -1533.498337 35888 gdb_35889 N#CC1CCOC1C#N 2.24850 1.602030 1.126210 5.3521 68.74 -0.3023 -0.0003 0.3020 1069.6722 0.113877 -416.830306 -416.822104 -416.821159 -416.864053 28.742 -1578.646354 -1586.831582 -1595.127878 -1476.693712 35889 gdb_35890 N#CC1CNCC1C#N 2.09074 1.669000 1.012400 6.6917 73.11 -0.2681 0.0032 0.2713 1132.3248 0.126967 -396.952267 -396.944053 -396.943109 -396.987768 29.511 -1642.907041 -1651.973291 -1660.863211 -1535.317485 35890 gdb_35891 N#CC1COCC1C#N 2.11242 1.686060 1.021340 5.2898 69.06 -0.2997 0.0004 0.3001 1107.3332 0.114268 -416.830038 -416.821987 -416.821043 -416.864170 28.532 -1578.478182 -1586.758163 -1595.055087 -1476.767130 35891 gdb_35892 N#CC1OCOC1C#N 2.09328 1.906680 1.152740 4.7688 61.61 -0.3154 -0.0272 0.2882 1003.1179 0.089658 -452.744777 -452.736903 -452.735959 -452.779845 27.055 -1388.642904 -1395.256221 -1402.367153 -1300.634139 35892 gdb_35893 C#CC1CCCC2CC12 2.91120 1.331800 1.026030 0.8824 87.45 -0.2528 0.0616 0.3144 1213.7255 0.184310 -349.926613 -349.918285 -349.917341 -349.959326 33.395 -2072.278819 -2085.718179 -2097.573079 -1930.436685 35893 gdb_35894 C#CC1CCCC2CN12 2.99029 1.386740 1.062870 1.7024 84.27 -0.2234 0.0490 0.2724 1166.9674 0.172284 -365.958898 -365.950709 -365.949765 -365.991469 32.573 -1943.933776 -1956.571179 -1967.833083 -1808.379909 35894 gdb_35895 C#CC1CCCC2OC12 3.11353 1.335860 1.043190 2.0546 80.67 -0.2569 0.0532 0.3100 1168.8679 0.160182 -385.856079 -385.847993 -385.847049 -385.888644 31.755 -1891.684866 -1903.498351 -1914.167259 -1762.864799 35895 gdb_35896 C#CC1CCOC2CC12 3.03844 1.355700 1.052330 0.9666 80.61 -0.2438 0.0538 0.2976 1155.0329 0.159976 -385.842976 -385.834892 -385.833948 -385.875516 31.949 -1883.462616 -1895.277355 -1905.946263 -1754.626861 35896 gdb_35897 C#CC1COCC2CC12 2.75573 1.498930 1.193340 1.6022 80.22 -0.2461 0.0510 0.2972 1089.0734 0.160505 -385.843309 -385.835342 -385.834397 -385.875760 31.537 -1883.671576 -1895.559734 -1906.228015 -1754.779973 35897 gdb_35898 C#CC1COCC2CN12 2.81488 1.561350 1.239060 0.8222 77.11 -0.2241 0.0436 0.2676 1045.3527 0.148403 -401.874610 -401.866757 -401.865812 -401.906993 30.719 -1754.709064 -1765.779578 -1775.854863 -1632.152164 35898 gdb_35899 C#CC1COCC2NC12 2.78485 1.514330 1.201220 2.9128 77.23 -0.2436 0.0524 0.2960 1069.7382 0.148947 -401.883014 -401.875147 -401.874203 -401.915436 30.753 -1759.982650 -1771.044379 -1781.120291 -1637.450223 35899 gdb_35900 C#CC1COCC2OC12 2.80160 1.542100 1.227440 2.6665 73.46 -0.2527 0.0469 0.2996 1041.9696 0.136108 -421.767151 -421.759364 -421.758420 -421.799570 29.970 -1699.548513 -1709.771890 -1719.254806 -1583.751767 35900 gdb_35901 C#CC1OCCC2CC12 3.07159 1.390890 1.074310 1.6352 80.99 -0.2483 0.0380 0.2863 1145.6359 0.160142 -385.843115 -385.835087 -385.834143 -385.875582 31.738 -1883.549840 -1895.399720 -1906.068628 -1754.668276 35901 gdb_35902 C#CC1OCCC2NC12 3.10600 1.410540 1.082640 2.8234 77.90 -0.2430 0.0385 0.2815 1123.1275 0.148662 -401.883784 -401.875900 -401.874956 -401.916149 30.911 -1760.465832 -1771.516893 -1781.592805 -1637.897636 35902 gdb_35903 C#CC1OCCC2OC12 3.16859 1.418910 1.092820 2.5724 74.14 -0.2557 0.0328 0.2885 1101.3107 0.135807 -421.767545 -421.759739 -421.758794 -421.799913 30.147 -1699.795752 -1710.007206 -1719.489494 -1583.967003 35903 gdb_35904 C#CC1OCCN2CC12 3.16057 1.413020 1.094920 0.3108 77.90 -0.2245 0.0283 0.2528 1111.8222 0.148273 -401.875120 -401.867217 -401.866273 -401.907536 30.825 -1755.029094 -1766.068232 -1776.144144 -1632.492901 35904 gdb_35905 C#CC1OCOC2CC12 3.20767 1.416610 1.102430 1.8067 73.70 -0.2541 0.0306 0.2847 1087.9293 0.136074 -421.765301 -421.757570 -421.756626 -421.797560 30.125 -1698.387621 -1708.646139 -1718.129055 -1582.490474 35905 gdb_35906 N#CC1CCCC2CC12 2.90697 1.342450 1.031180 4.3462 82.08 -0.2849 0.0429 0.3278 1184.7242 0.174179 -366.036028 -366.028076 -366.027132 -366.068562 31.250 -1992.333545 -2005.119668 -2016.381572 -1856.756460 35906 gdb_35907 N#CC1CCCC2CN12 2.99066 1.396550 1.067550 4.7086 78.95 -0.2423 0.0295 0.2718 1139.2966 0.162070 -382.066853 -382.059019 -382.058075 -382.099268 30.496 -1863.072338 -1875.043328 -1885.712236 -1733.797954 35907 gdb_35908 N#CC1CCCC2NC12 2.71559 1.487420 1.182540 5.0184 78.42 -0.2579 0.0384 0.2963 1091.0266 0.162785 -382.079422 -382.071655 -382.070711 -382.111842 30.326 -1870.959499 -1882.972531 -1893.641439 -1741.688253 35908 gdb_35909 N#CC1CCCC2OC12 3.11568 1.343240 1.046850 5.2023 75.33 -0.2801 0.0331 0.3132 1141.2720 0.149979 -401.963991 -401.956275 -401.955331 -401.996377 29.648 -1810.796446 -1821.952929 -1832.028841 -1688.241428 35909 gdb_35910 N#CC1CCCN2CC12 2.98381 1.368780 1.053600 3.5969 79.07 -0.2355 0.0331 0.2686 1148.5109 0.162221 -382.067824 -382.059977 -382.059033 -382.100337 30.406 -1863.681650 -1875.644481 -1886.313389 -1734.468761 35910 gdb_35911 N#CC1CCOC2CC12 3.03266 1.367850 1.058350 3.4020 75.39 -0.2591 0.0348 0.2940 1125.9803 0.149792 -401.951432 -401.943721 -401.942776 -401.983797 29.822 -1802.915561 -1814.075181 -1824.150465 -1680.347365 35911 gdb_35912 N#CC1CNCC2CN12 3.00683 1.425110 1.086500 4.1540 75.75 -0.2299 0.0233 0.2532 1105.6178 0.150787 -398.102961 -398.095235 -398.094291 -398.135326 29.854 -1737.126262 -1748.275842 -1758.351754 -1614.197877 35912 gdb_35913 N#CC1CNCC2NC12 2.72301 1.533230 1.210980 5.7047 75.69 -0.2317 0.0406 0.2722 1058.9453 0.151345 -398.112843 -398.105219 -398.104274 -398.145050 29.644 -1743.327306 -1754.540892 -1764.616176 -1620.299774 35913 gdb_35914 N#CC1CNCC2OC12 3.14691 1.367530 1.064040 5.1639 72.08 -0.2419 0.0279 0.2698 1108.2375 0.138672 -417.999613 -417.991998 -417.991054 -418.031911 29.084 -1684.545400 -1694.876081 -1704.358997 -1568.312536 35914 gdb_35915 N#CC1COCC2CC12 2.75532 1.519910 1.203930 4.7273 75.00 -0.2691 0.0319 0.3010 1059.8316 0.150340 -401.952138 -401.944550 -401.943606 -401.984396 29.399 -1803.358582 -1814.595386 -1824.671298 -1680.723243 35915 gdb_35916 N#CC1COCC2CN12 2.81272 1.585260 1.251700 4.1987 71.90 -0.2446 0.0240 0.2686 1016.3227 0.138118 -417.981804 -417.974301 -417.973357 -418.014040 28.665 -1673.370093 -1683.771054 -1693.253970 -1557.098323 35916 gdb_35917 N#CC1COCC2NC12 2.78218 1.539750 1.215910 5.8763 72.04 -0.2631 0.0334 0.2965 1038.6869 0.138752 -417.991855 -417.984371 -417.983427 -418.024065 28.629 -1679.677186 -1690.090070 -1699.572986 -1563.389100 35917 gdb_35918 N#CC1COCC2OC12 2.80046 1.565670 1.240180 5.8569 68.31 -0.2791 0.0262 0.3053 1012.6384 0.125875 -437.874512 -437.867100 -437.866156 -437.906735 27.875 -1618.314336 -1627.883848 -1636.773768 -1508.771972 35918 gdb_35919 N#CC1NCCC2CC12 3.02931 1.371080 1.057480 4.3259 79.27 -0.2455 0.0285 0.2740 1147.4708 0.162789 -382.072511 -382.064734 -382.063790 -382.104808 30.508 -1866.622784 -1878.629542 -1889.298450 -1737.274354 35919 gdb_35920 N#CC1NCCC2NC12 2.77969 1.515690 1.200190 5.8511 74.97 -0.2400 0.0259 0.2658 1061.1634 0.151331 -398.113609 -398.105954 -398.105009 -398.145883 29.833 -1743.807978 -1755.002111 -1765.077395 -1620.822489 35920 gdb_35921 N#CC1NCCC2OC12 3.13488 1.393910 1.072670 5.4809 72.40 -0.2506 0.0218 0.2724 1105.2292 0.138307 -417.995767 -417.988182 -417.987238 -418.027999 29.030 -1682.132001 -1692.481507 -1701.964423 -1565.857721 35921 gdb_35922 N#CC1NCCN2CC12 3.11862 1.393730 1.078600 3.6460 76.21 -0.2352 0.0187 0.2539 1113.0981 0.150855 -398.103891 -398.096229 -398.095285 -398.136134 29.643 -1737.709845 -1748.899586 -1758.975498 -1614.704904 35922 gdb_35923 N#CC1OCCC2CC12 3.06482 1.402950 1.080240 4.9777 75.66 -0.2720 0.0171 0.2891 1117.3375 0.149865 -401.949933 -401.942256 -401.941312 -401.982237 29.697 -1801.974925 -1813.155880 -1823.231792 -1679.368451 35923 gdb_35924 N#CC1OCCC2NC12 3.10446 1.424490 1.090700 5.7880 72.58 -0.2631 0.0174 0.2805 1093.6394 0.138374 -417.990460 -417.982926 -417.981981 -418.022663 28.874 -1678.801811 -1689.183319 -1698.665608 -1562.509333 35924 gdb_35925 N#CC1OCCC2OC12 3.16864 1.429760 1.098610 5.8516 68.84 -0.2823 0.0106 0.2928 1073.7097 0.125478 -437.872823 -437.865360 -437.864416 -437.905030 28.138 -1617.254473 -1626.791982 -1635.681902 -1507.702069 35925 gdb_35926 N#CC1OCCN2CC12 3.15139 1.426200 1.101580 3.8177 72.64 -0.2421 0.0062 0.2483 1083.5723 0.137936 -417.980670 -417.973109 -417.972164 -418.012935 28.815 -1672.658497 -1683.023064 -1692.505352 -1556.404925 35926 gdb_35927 N#CC1OCOC2CC12 3.20017 1.430310 1.109710 4.0661 68.54 -0.2721 0.0089 0.2810 1059.4608 0.125742 -437.870838 -437.863453 -437.862508 -437.902942 28.105 -1616.008867 -1625.595322 -1634.484615 -1506.391830 35927 gdb_35928 C#CC1CC=CCCO1 2.30622 1.501810 1.280470 1.0126 81.71 -0.2358 0.0153 0.2511 1098.0823 0.159484 -385.852904 -385.844422 -385.843478 -385.885908 32.770 -1889.692525 -1901.257516 -1911.926424 -1761.147934 35928 gdb_35929 C#CC1CCCC=CC1 2.22637 1.447360 1.228740 0.6799 88.38 -0.2357 0.0202 0.2559 1159.4078 0.183655 -349.935660 -349.926908 -349.925964 -349.968918 34.253 -2077.955893 -2091.129189 -2102.984089 -1936.455751 35929 gdb_35930 C#CC1CCCN=CO1 2.37850 1.510060 1.279480 2.1543 78.07 -0.2420 0.0126 0.2546 1075.5134 0.148095 -401.915953 -401.907573 -401.906629 -401.949221 31.663 -1780.652169 -1791.391985 -1801.467897 -1658.650614 35930 gdb_35931 C#CC1CCOC=NC1 2.37193 1.481760 1.269080 2.1415 78.15 -0.2401 0.0180 0.2581 1079.4760 0.148404 -401.917376 -401.908997 -401.908053 -401.950555 31.601 -1781.545114 -1792.285558 -1802.361470 -1659.487711 35931 gdb_35932 C#CC1CN=COCO1 2.49807 1.537480 1.320920 1.3125 70.80 -0.2492 0.0077 0.2569 1017.6777 0.124631 -437.840967 -437.832961 -437.832017 -437.873736 29.850 -1597.264546 -1606.461318 -1615.351238 -1488.064802 35932 gdb_35933 C#CC1COCC=CC1 2.29242 1.493580 1.257890 1.6109 81.98 -0.2423 0.0108 0.2531 1108.5880 0.159391 -385.850135 -385.841528 -385.840583 -385.883956 32.651 -1887.954953 -1899.441505 -1910.109786 -1759.923037 35933 gdb_35934 C#CC1OCCN=CO1 2.50798 1.565070 1.328620 1.5322 70.99 -0.2495 0.0049 0.2545 1014.8145 0.124326 -437.839300 -437.831301 -437.830357 -437.872093 29.943 -1596.218489 -1605.419653 -1614.309573 -1487.033805 35934 gdb_35935 N#CC1CC=CCCN1 2.28314 1.498380 1.267410 3.2101 80.21 -0.2439 0.0072 0.2510 1097.0406 0.162187 -382.083043 -382.074763 -382.073819 -382.116028 31.590 -1873.231709 -1884.922829 -1895.591737 -1744.315005 35935 gdb_35936 N#CC1CC=CCCO1 2.31590 1.523590 1.290780 3.3812 76.74 -0.2521 0.0011 0.2533 1070.1772 0.149092 -401.960346 -401.952171 -401.951227 -401.993260 30.810 -1808.509176 -1819.377632 -1829.453544 -1686.285483 35936 gdb_35937 N#CC1CCCC=CC1 2.23481 1.469640 1.239690 3.9873 83.30 -0.2501 0.0069 0.2570 1130.1441 0.173502 -366.045178 -366.036793 -366.035849 -366.078277 32.126 -1998.075252 -2010.589664 -2021.851568 -1862.852710 35937 gdb_35938 N#CC1CCCN=CO1 2.39936 1.520400 1.277190 3.7939 73.23 -0.2569 -0.0023 0.2546 1052.8084 0.137603 -418.021392 -418.013318 -418.012374 -418.054573 29.749 -1698.211919 -1708.254573 -1717.737489 -1582.533145 35938 gdb_35939 N#CC1CCOC=NC1 2.39321 1.497490 1.272270 4.0372 73.18 -0.2569 0.0044 0.2612 1053.6092 0.138149 -418.025195 -418.017176 -418.016232 -418.058209 29.514 -1700.598336 -1710.675503 -1720.158419 -1584.814768 35939 gdb_35940 N#CC1CN=COCO1 2.52242 1.553720 1.325300 2.6105 65.96 -0.2675 -0.0083 0.2593 992.1592 0.114191 -453.946042 -453.938364 -453.937420 -453.978651 27.895 -1514.595883 -1523.109298 -1531.406222 -1411.673112 35940 gdb_35941 N#CC1COCC=CC1 2.30084 1.514650 1.266100 4.8125 77.08 -0.2600 -0.0013 0.2586 1081.4210 0.149206 -401.958993 -401.950759 -401.949814 -401.992550 30.550 -1807.660156 -1818.491589 -1828.566874 -1685.839952 35941 gdb_35942 N#CC1OCCN=CO1 2.52765 1.579480 1.333240 2.5927 66.23 -0.2670 -0.0122 0.2548 990.3065 0.113757 -453.943131 -453.935425 -453.934481 -453.975808 28.102 -1512.769204 -1521.265049 -1529.561973 -1409.889104 35942 gdb_35943 C#CC1CCCCC=C1 3.13188 1.137900 0.884320 0.9899 90.35 -0.2393 0.0143 0.2535 1343.5077 0.183502 -349.935391 -349.926640 -349.925695 -349.968693 34.387 -2077.787093 -2090.961017 -2102.815289 -1936.314561 35943 gdb_35944 C#CC1CCCOC=N1 3.39117 1.176100 0.915340 2.5820 79.80 -0.2491 0.0112 0.2603 1252.6641 0.147961 -401.915317 -401.906878 -401.905933 -401.948915 31.808 -1780.253073 -1790.955867 -1801.031151 -1658.458596 35944 gdb_35945 C#CC1CCOCC=C1 3.33730 1.134930 0.893440 1.0399 83.89 -0.2470 0.0094 0.2564 1295.5745 0.159417 -385.850553 -385.841975 -385.841031 -385.884330 32.748 -1888.217252 -1899.722002 -1910.390910 -1760.157725 35945 gdb_35946 C#CC1COCCC=C1 3.27022 1.170640 0.906380 1.1082 83.84 -0.2368 0.0103 0.2470 1282.4847 0.159663 -385.853796 -385.845298 -385.844354 -385.887098 32.702 -1890.252263 -1901.807214 -1912.476122 -1761.894670 35946 gdb_35947 C#CC1COCOC=N1 3.53598 1.220910 0.950900 1.5933 72.45 -0.2548 0.0047 0.2596 1182.4859 0.124628 -437.840538 -437.832546 -437.831602 -437.873464 29.836 -1596.995345 -1606.200902 -1615.090822 -1487.894120 35947 gdb_35948 C#CC1OCCCC=C1 3.29820 1.190200 0.919310 1.6927 83.82 -0.2472 -0.0007 0.2465 1274.2315 0.159104 -385.849236 -385.840708 -385.839764 -385.882641 32.867 -1887.390822 -1898.926948 -1909.595856 -1759.097862 35948 gdb_35949 C#CC1OCOCC=C1 3.48594 1.191650 0.943340 2.2093 77.18 -0.2571 0.0036 0.2608 1219.8995 0.135337 -421.771827 -421.763560 -421.762616 -421.805169 31.056 -1702.482745 -1712.404918 -1721.887834 -1587.265190 35949 gdb_35950 N#CC1CCCCC=C1 3.12298 1.144230 0.887120 4.5125 84.84 -0.2581 -0.0028 0.2554 1313.2055 0.173343 -366.044407 -366.036028 -366.035083 -366.077535 32.258 -1997.591443 -2010.109620 -2021.370896 -1862.387099 35950 gdb_35951 N#CC1CCCOC=N1 3.38355 1.183710 0.918990 5.4587 74.50 -0.2686 -0.0063 0.2623 1222.3081 0.137757 -418.023603 -418.015540 -418.014596 -418.056910 29.714 -1699.599341 -1709.648898 -1719.131814 -1583.999633 35951 gdb_35952 N#CC1CCOCC=C1 3.32947 1.140970 0.896650 3.9287 78.55 -0.2673 -0.0072 0.2602 1265.3944 0.149215 -401.958839 -401.950639 -401.949695 -401.992315 30.646 -1807.563520 -1818.416288 -1828.492200 -1685.692487 35952 gdb_35953 N#CC1COCCC=C1 3.26852 1.176130 0.908720 4.2374 78.43 -0.2560 -0.0072 0.2489 1253.1130 0.149380 -401.961676 -401.953532 -401.952588 -401.994804 30.651 -1809.343763 -1820.231672 -1830.307584 -1687.254357 35953 gdb_35954 N#CC1COCOC=N1 3.53699 1.227470 0.953850 4.3190 67.27 -0.2756 -0.0137 0.2619 1153.5194 0.114284 -453.947175 -453.939529 -453.938585 -453.979913 27.825 -1515.306851 -1523.840346 -1532.137270 -1412.465028 35954 gdb_35955 N#CC1NCCCC=C1 3.22234 1.176400 0.906350 4.3122 81.77 -0.2444 -0.0071 0.2374 1274.4480 0.161692 -382.077483 -382.069189 -382.068245 -382.110754 31.659 -1869.742759 -1881.425094 -1892.094002 -1741.005523 35955 gdb_35956 N#CC1OCCCC=C1 3.29409 1.195430 0.921190 5.2238 78.33 -0.2662 -0.0186 0.2475 1246.0058 0.148810 -401.955942 -401.947750 -401.946806 -401.989320 30.824 -1805.745626 -1816.603414 -1826.679327 -1683.813097 35956 gdb_35957 N#CC1OCOCC=C1 3.47331 1.199590 0.948370 4.9956 71.87 -0.2748 -0.0140 0.2608 1189.8636 0.124998 -437.877582 -437.869662 -437.868718 -437.910746 29.050 -1620.240788 -1629.491526 -1638.381446 -1511.288911 35957 gdb_35958 C#CC1CCCCCC1 2.84360 1.128110 0.871280 0.9047 91.37 -0.2548 0.0599 0.3147 1391.3846 0.207536 -351.141565 -351.132430 -351.131486 -351.175205 35.836 -2206.820514 -2221.530580 -2234.571472 -2052.189118 35958 gdb_35959 C#CC1CCCCCO1 2.97318 1.177750 0.908000 1.6528 84.98 -0.2482 0.0421 0.2903 1320.5601 0.183088 -387.058073 -387.049124 -387.048180 -387.091828 34.393 -2018.095299 -2031.144349 -2042.999249 -1876.651006 35959 gdb_35960 C#CC1CCCCOC1 2.98511 1.156950 0.892000 1.3211 84.76 -0.2467 0.0536 0.3003 1329.1156 0.183433 -387.060022 -387.051029 -387.050085 -387.094121 34.314 -2019.318314 -2032.339754 -2044.194654 -1878.089884 35960 gdb_35961 C#CC1CCCOCC1 3.18891 1.105270 0.893400 1.2086 84.90 -0.2453 0.0552 0.3005 1333.4035 0.183472 -387.062158 -387.053323 -387.052379 -387.095494 34.276 -2020.658674 -2033.779259 -2045.634159 -1878.951454 35961 gdb_35962 C#CC1CCCOCO1 3.19465 1.191030 0.927550 1.9649 77.85 -0.2566 0.0374 0.2940 1258.9197 0.159524 -422.984131 -422.975506 -422.974562 -423.017913 32.494 -1835.362796 -1846.837426 -1857.506334 -1707.050383 35962 gdb_35963 C#CC1CCOCCO1 3.16396 1.202130 0.935710 0.8773 78.31 -0.2472 0.0392 0.2863 1252.1260 0.159048 -422.977072 -422.968418 -422.967474 -423.010525 32.802 -1830.933210 -1842.389642 -1853.058550 -1702.414347 35963 gdb_35964 C#CC1CCOCOC1 3.13863 1.187100 0.919260 1.8475 77.55 -0.2578 0.0485 0.3063 1259.6197 0.159857 -422.986056 -422.977483 -422.976539 -423.019412 32.468 -1836.570751 -1848.078011 -1858.746919 -1707.991019 35964 gdb_35965 C#CC1COCCCO1 3.28160 1.172880 0.940440 1.1078 78.32 -0.2449 0.0378 0.2827 1257.9334 0.159147 -422.977564 -422.968920 -422.967976 -423.010939 32.797 -1831.241944 -1842.704651 -1853.373559 -1702.674135 35965 gdb_35966 C#CC1COCCOC1 2.17069 1.566910 1.308140 1.2721 76.73 -0.2464 0.0498 0.2962 1081.2159 0.159338 -422.974727 -422.966078 -422.965133 -423.008296 32.546 -1829.461701 -1840.921271 -1851.589551 -1701.015629 35966 gdb_35967 C#CC1OCCCCO1 3.13416 1.245640 0.955520 2.4580 78.28 -0.2525 0.0398 0.2922 1240.7133 0.159115 -422.982771 -422.974183 -422.973239 -423.016077 32.686 -1834.509384 -1846.007231 -1856.676139 -1705.898277 35967 gdb_35968 C1CCCC(CC1)C#N 2.83326 1.134790 0.874730 4.3880 85.94 -0.3079 0.0412 0.3491 1360.4772 0.197406 -367.251142 -367.242381 -367.241437 -367.284596 33.704 -2126.976896 -2141.032470 -2153.480366 -1978.606158 35968 gdb_35969 N#CC1CCCCCN1 2.89827 1.159190 0.892030 4.8362 82.78 -0.2352 0.0326 0.2679 1324.8134 0.185643 -383.286830 -383.278077 -383.277133 -383.320471 33.353 -2000.767266 -2013.938680 -2025.793580 -1858.891246 35969 gdb_35970 N#CC1CCCCCO1 2.96474 1.184620 0.911390 5.0619 79.59 -0.2714 0.0219 0.2933 1290.8584 0.172823 -403.165415 -403.156807 -403.155863 -403.199064 32.349 -1936.849199 -1949.223049 -1960.484953 -1801.715763 35970 gdb_35971 N#CC1CCCCOC1 2.97793 1.162340 0.894590 4.1783 79.43 -0.2671 0.0341 0.3011 1299.6541 0.173213 -403.168339 -403.159707 -403.158763 -403.202234 32.240 -1938.684035 -1951.042825 -1962.304729 -1803.704967 35971 gdb_35972 N#CC1CCCOCC1 3.18634 1.111050 0.895900 4.1546 79.52 -0.2614 0.0363 0.2977 1302.9559 0.173325 -403.171053 -403.162591 -403.161647 -403.204202 32.156 -1940.387095 -1952.852561 -1964.114465 -1804.939905 35972 gdb_35973 N#CC1CCCOCO1 3.18642 1.198070 0.931170 4.4724 72.58 -0.2784 0.0168 0.2952 1229.2719 0.149240 -439.090472 -439.082205 -439.081261 -439.124019 30.462 -1753.488559 -1764.298657 -1774.374569 -1631.406056 35973 gdb_35974 N#CC1CCOCCN1 3.07560 1.187810 0.922110 4.2384 76.27 -0.2384 0.0307 0.2690 1253.3706 0.161596 -419.205953 -419.197517 -419.196573 -419.239221 31.753 -1813.682988 -1825.275589 -1835.944497 -1684.687845 35974 gdb_35975 N#CC1CCOCCO1 3.15041 1.212120 0.941360 4.2219 73.01 -0.2653 0.0186 0.2839 1221.1481 0.148808 -439.083780 -439.075487 -439.074543 -439.117050 30.747 -1749.289269 -1760.083051 -1770.158963 -1627.032946 35975 gdb_35976 N#CC1CCOCOC1 3.12228 1.195810 0.923920 3.2768 72.34 -0.2770 0.0284 0.3055 1229.0313 0.149605 -439.093617 -439.085408 -439.084464 -439.126761 30.404 -1755.462075 -1766.308568 -1776.384480 -1633.126685 35976 gdb_35977 N#CC1CNCCCO1 3.20152 1.157510 0.922640 4.9333 76.67 -0.2322 0.0193 0.2515 1264.2884 0.161300 -419.203634 -419.195086 -419.194142 -419.237140 32.023 -1812.227794 -1823.750114 -1834.419023 -1683.381999 35977 gdb_35978 N#CC1CNCCOC1 3.16381 1.152890 0.918300 3.6104 76.37 -0.2330 0.0311 0.2641 1262.9183 0.162005 -419.207201 -419.198733 -419.197788 -419.240594 31.696 -1814.466119 -1826.038640 -1836.706920 -1685.549415 35978 gdb_35979 N#CC1COCCCN1 3.18528 1.159380 0.927900 4.3986 76.27 -0.2382 0.0271 0.2653 1258.3838 0.161663 -419.205930 -419.197505 -419.196560 -419.239124 31.771 -1813.668555 -1825.268059 -1835.936339 -1684.626977 35979 gdb_35980 N#CC1COCCCO1 3.28462 1.177840 0.942570 4.6007 73.02 -0.2666 0.0168 0.2834 1229.3473 0.148815 -439.083597 -439.075299 -439.074355 -439.116781 30.810 -1749.174435 -1759.965080 -1770.040992 -1626.864146 35980 gdb_35981 C1COCC(CO1)C#N 2.45605 1.474320 1.216030 5.3751 72.21 -0.2672 0.0355 0.3027 1086.3112 0.149260 -439.083101 -439.074929 -439.073984 -439.116195 30.344 -1748.863190 -1759.732901 -1769.808186 -1626.496425 35981 gdb_35982 C1CCOC(OC1)C#N 3.12513 1.252470 0.958430 5.9639 72.98 -0.2788 0.0195 0.2984 1212.6985 0.148801 -439.088270 -439.080024 -439.079080 -439.121407 30.696 -1752.106784 -1762.930060 -1773.005972 -1629.767002 35982 gdb_35983 C#CC#CC#CCC#N 10.01188 0.452420 0.434020 3.5795 106.24 -0.2506 -0.0657 0.1849 2296.4458 0.075473 -361.148398 -361.139414 -361.138470 -361.183073 31.017 -1436.708211 -1441.738323 -1448.256259 -1355.958470 35983 gdb_35984 C#CCC#CC#CC#C 9.44461 0.456430 0.436550 0.8819 111.97 -0.2374 -0.0521 0.1853 2322.8724 0.085744 -345.043354 -345.033981 -345.033037 -345.078232 33.135 -1519.396327 -1525.071518 -1532.182450 -1432.396597 35984 gdb_35985 C#CCC#CC#CC#N 9.38735 0.454690 0.434830 5.7184 101.88 -0.2703 -0.0781 0.1922 2287.2462 0.075670 -361.141103 -361.132165 -361.131220 -361.175810 30.737 -1432.130533 -1437.189510 -1443.706819 -1351.400872 35985 gdb_35986 C(C#CC#CC#N)C#N 10.01563 0.449990 0.431790 4.7007 95.98 -0.2859 -0.0922 0.1937 2263.6254 0.065299 -377.244442 -377.235862 -377.234918 -377.278949 28.735 -1348.372514 -1352.766959 -1358.691899 -1273.894726 35986 gdb_35987 C#CCC#CC1CCC1 5.68630 0.580830 0.550980 0.8275 91.66 -0.2437 0.0383 0.2820 2011.4046 0.157809 -348.680688 -348.671063 -348.670118 -348.717641 34.611 -1918.301288 -1929.149664 -1939.817944 -1792.490754 35987 gdb_35988 C#CCC#CC1CCO1 4.28504 0.655330 0.608010 1.4503 83.20 -0.2490 0.0197 0.2686 1818.2287 0.133845 -384.598281 -384.588811 -384.587866 -384.635165 32.873 -1730.256921 -1739.424828 -1748.907116 -1617.518027 35988 gdb_35989 C#CCC#CC1COC1 6.39835 0.557570 0.556030 1.2295 83.43 -0.2513 0.0312 0.2825 1968.2638 0.134009 -384.597287 -384.587844 -384.586900 -384.633793 32.799 -1729.633177 -1738.818026 -1748.300942 -1616.657084 35989 gdb_35990 C1CC(C1)C#CCC#N 5.84152 0.576390 0.549570 4.2700 86.69 -0.2623 0.0186 0.2809 1980.8324 0.147545 -364.788213 -364.778952 -364.778008 -364.825448 32.510 -1837.170022 -1847.357631 -1857.433543 -1717.913819 35990 gdb_35991 N#CCC#CC1CCO1 4.27627 0.657480 0.612400 2.8404 78.26 -0.2603 0.0033 0.2636 1777.2737 0.123540 -400.705136 -400.696008 -400.695064 -400.742458 30.788 -1648.705224 -1657.198558 -1666.088478 -1542.618552 35991 gdb_35992 C1C(CO1)C#CCC#N 6.49433 0.555800 0.555200 2.4679 78.48 -0.2603 0.0110 0.2713 1933.4717 0.123657 -400.704124 -400.695015 -400.694070 -400.741393 30.726 -1648.070185 -1656.575442 -1665.464734 -1541.950255 35992 gdb_35993 C#CCC#CCC1CC1 4.94185 0.547730 0.532920 0.7769 90.06 -0.2467 0.0408 0.2875 2100.6851 0.156944 -348.676491 -348.666487 -348.665543 -348.714445 35.652 -1915.667633 -1926.278182 -1936.947091 -1790.485235 35993 gdb_35994 C#CCC#CCC1CN1 4.97254 0.555710 0.541870 1.4190 86.54 -0.2456 0.0352 0.2808 2046.6583 0.145874 -364.715886 -364.706100 -364.705155 -364.752660 34.595 -1791.784179 -1801.642345 -1811.717629 -1672.238694 35994 gdb_35995 C#CCC#CCC1CO1 6.11163 0.533250 0.520110 1.5109 83.32 -0.2508 0.0388 0.2896 2080.9010 0.132922 -384.598031 -384.588290 -384.587345 -384.635132 33.917 -1730.100044 -1739.097895 -1748.580184 -1617.497319 35995 gdb_35996 C#CCC#CCN1CC1 3.18458 0.779410 0.686110 1.2051 85.18 -0.2358 0.0308 0.2666 1653.4861 0.145361 -364.708327 -364.698579 -364.697635 -364.745546 34.543 -1787.040838 -1796.922850 -1806.998762 -1667.774595 35996 gdb_35997 C1CC1CC#CCC#N 4.51277 0.570150 0.539700 4.1209 85.01 -0.2664 0.0209 0.2873 2027.4021 0.146717 -364.784011 -364.774407 -364.773463 -364.820995 33.543 -1834.533229 -1844.505602 -1854.581514 -1715.119521 35997 gdb_35998 N#CCC#CCC1CN1 5.05111 0.554170 0.540420 3.6976 81.62 -0.2537 0.0149 0.2686 2013.2404 0.135484 -380.823156 -380.813695 -380.812750 -380.860619 32.538 -1710.492898 -1719.665824 -1729.148113 -1597.757141 35998 gdb_35999 N#CCC#CCC1CO1 6.07166 0.533920 0.522750 3.4544 78.34 -0.2683 0.0179 0.2861 2037.5717 0.122678 -400.705245 -400.695894 -400.694950 -400.741955 31.813 -1648.773622 -1657.127022 -1666.016942 -1542.302915 35999 gdb_36000 C1CN1CC#CCC#N 3.31974 0.756500 0.678400 3.2653 80.57 -0.2448 0.0115 0.2562 1644.4957 0.135047 -380.815023 -380.805643 -380.804699 -380.851993 32.484 -1705.389367 -1714.613122 -1724.096038 -1592.344248 36000 gdb_36001 C#CC(CC#N)C1CC1 2.49176 1.079600 0.806610 4.3214 82.12 -0.2731 0.0310 0.3041 1408.8789 0.145979 -364.779625 -364.770181 -364.769237 -364.814581 34.275 -1831.780975 -1841.853749 -1851.929661 -1711.094679 36001 gdb_36002 C#CC(CC#N)C1CN1 2.05806 1.363330 0.864330 4.1822 78.71 -0.2543 0.0145 0.2688 1294.6844 0.134888 -380.818573 -380.809350 -380.808406 -380.853175 33.246 -1707.617024 -1716.939298 -1726.422214 -1593.085964 36002 gdb_36003 C#CC(CC#N)C1CO1 2.07331 1.359860 0.859390 5.1330 75.07 -0.2773 0.0171 0.2944 1285.4875 0.122023 -400.699154 -400.689959 -400.689014 -400.734080 32.496 -1644.951465 -1653.402756 -1662.292049 -1537.361282 36003 gdb_36004 C#CC(CC#N)N1CC1 2.45878 1.214320 0.898130 4.9237 79.10 -0.2540 0.0160 0.2701 1282.3114 0.134303 -380.812640 -380.803437 -380.802493 -380.847233 33.202 -1703.894013 -1713.228837 -1722.711753 -1589.357305 36004 gdb_36005 C#CCC(C#C)C1CC1 2.47553 1.077950 0.806290 1.0209 87.07 -0.2547 0.0481 0.3029 1436.9660 0.156162 -348.671456 -348.661626 -348.660682 -348.706586 36.442 -1912.508125 -1923.227861 -1933.896769 -1785.553642 36005 gdb_36006 C#CCC(C#C)C1CO1 2.25835 1.193900 0.851370 1.4506 79.30 -0.2592 0.0383 0.2975 1340.2647 0.132549 -384.591909 -384.582428 -384.581484 -384.626764 34.496 -1726.258434 -1735.419438 -1744.902354 -1612.246324 36006 gdb_36007 C#CCC(C#C)N1CC1 2.22296 1.337470 0.873540 1.0500 84.16 -0.2396 0.0342 0.2738 1306.1753 0.144330 -364.704224 -364.694644 -364.693700 -364.738896 35.409 -1784.466169 -1794.453602 -1804.529514 -1663.601660 36007 gdb_36008 C#CCC(C#N)C1CC1 2.55058 1.074100 0.811730 4.0625 81.99 -0.2732 0.0305 0.3037 1410.2417 0.145993 -364.779600 -364.770139 -364.769195 -364.814588 34.284 -1831.765287 -1841.827394 -1851.903306 -1711.099071 36008 gdb_36009 C#CCC(C#N)C1CN1 3.18222 1.041520 0.857820 3.0140 77.87 -0.2616 0.0190 0.2805 1335.5867 0.134928 -380.818418 -380.809173 -380.808229 -380.853130 33.160 -1707.519760 -1716.828228 -1726.311144 -1593.057726 36009 gdb_36010 C#CCC(C#N)C1CO1 3.09702 1.073420 0.866170 3.9572 74.43 -0.2766 0.0236 0.3002 1306.5586 0.122120 -400.699084 -400.689937 -400.688993 -400.733798 32.387 -1644.907539 -1653.388951 -1662.278871 -1537.184324 36010 gdb_36011 C#CCC(C#N)N1CC1 2.22106 1.344900 0.877150 3.9016 78.73 -0.2588 0.0157 0.2745 1279.4377 0.134021 -380.810837 -380.801599 -380.800655 -380.845377 33.365 -1702.762614 -1712.075475 -1721.558391 -1588.192649 36011 gdb_36012 N#CCC(C#N)C1CC1 2.51062 1.080990 0.811120 6.1542 77.08 -0.3164 0.0127 0.3291 1384.8655 0.135695 -380.885160 -380.876063 -380.875119 -380.919975 32.231 -1749.400966 -1758.802305 -1768.285221 -1635.003565 36012 gdb_36013 N#CCC(C#N)C1CN1 3.16509 1.039940 0.855810 4.4372 72.96 -0.2740 0.0016 0.2756 1311.7921 0.124596 -396.923232 -396.914350 -396.913406 -396.957752 31.130 -1624.687317 -1633.334391 -1642.224311 -1516.482175 36013 gdb_36014 N#CCC(C#N)C1CO1 2.26827 1.208490 0.859330 4.8624 69.44 -0.3072 0.0010 0.3082 1285.1345 0.111957 -416.803532 -416.794771 -416.793827 -416.838104 30.342 -1561.845428 -1569.679878 -1577.976802 -1460.410481 36014 gdb_36015 N#CCC(C#N)N1CC1 2.23540 1.360330 0.884670 1.4526 73.71 -0.2729 -0.0028 0.2700 1246.3565 0.123723 -396.917306 -396.908426 -396.907482 -396.951694 31.295 -1620.968699 -1629.617028 -1638.506948 -1512.680726 36015 gdb_36016 C#CC(CC#N)CC#N 3.22603 0.902990 0.758640 3.5620 75.29 -0.2927 -0.0025 0.2902 1424.6023 0.110784 -379.662918 -379.653494 -379.652550 -379.698079 32.680 -1610.284730 -1617.703769 -1626.000693 -1509.475410 36016 gdb_36017 C#CCC(CC#C)C#C 3.15665 0.900860 0.759620 0.6444 85.43 -0.2579 0.0320 0.2898 1482.6699 0.131173 -347.449867 -347.439674 -347.438730 -347.485394 36.991 -1773.801653 -1782.516498 -1791.999414 -1660.467253 36017 gdb_36018 C#CCC(CC#C)C#N 3.26133 0.905720 0.768350 3.8392 80.52 -0.2744 0.0175 0.2919 1451.4059 0.120993 -363.556791 -363.546966 -363.546022 -363.592172 34.822 -1692.293254 -1700.349842 -1709.239762 -1585.244611 36018 gdb_36019 C#CCC(CC#N)C#C 3.19020 0.902290 0.759490 3.7124 80.36 -0.2725 0.0146 0.2871 1453.0969 0.121012 -363.557108 -363.547309 -363.546365 -363.592446 34.798 -1692.492174 -1700.565078 -1709.454998 -1585.416549 36019 gdb_36020 C#CCC(CC#N)C#N 3.25788 0.904440 0.766910 5.6627 75.50 -0.2889 -0.0015 0.2874 1426.4613 0.110703 -379.661401 -379.651944 -379.651000 -379.696612 32.747 -1609.332799 -1616.731130 -1625.028054 -1508.554854 36020 gdb_36021 C(C#N)C(CC#N)C#N 3.25662 0.902590 0.764690 5.9491 70.46 -0.3447 -0.0199 0.3248 1402.6575 0.100355 -395.764445 -395.755340 -395.754395 -395.799494 30.742 -1525.389665 -1532.119699 -1539.823000 -1430.887437 36021 gdb_36022 C#CCC1(CC1)CC#C 1.91546 1.382260 0.950290 0.7114 86.15 -0.2593 0.0485 0.3078 1295.8796 0.155980 -348.675507 -348.665771 -348.664826 -348.710344 36.638 -1915.050164 -1925.828886 -1936.497167 -1787.911820 36022 gdb_36023 C#CCC1(CN1)CC#C 1.79557 1.658090 1.020140 1.7814 81.76 -0.2424 0.0396 0.2820 1209.1238 0.144630 -364.712281 -364.702605 -364.701660 -364.747528 35.708 -1789.522009 -1799.449201 -1809.524485 -1669.018318 36023 gdb_36024 C#CCC1(CO1)CC#C 1.90835 1.426760 0.961380 1.5100 78.72 -0.2582 0.0426 0.3007 1250.8207 0.131978 -384.599626 -384.590138 -384.589194 -384.634487 34.931 -1731.100921 -1740.257532 -1749.740448 -1617.092576 36024 gdb_36025 C#CCC1(CC1)CC#N 1.91302 1.401250 0.957110 3.8286 81.08 -0.2726 0.0303 0.3029 1265.5739 0.145934 -364.784048 -364.774728 -364.773784 -364.818664 34.410 -1834.556447 -1844.707033 -1854.782945 -1713.656798 36025 gdb_36026 C#CCC1(CC#N)CN1 1.92133 1.595890 1.031800 4.7565 76.95 -0.2626 0.0219 0.2844 1178.7166 0.134522 -380.820537 -380.811278 -380.810334 -380.855517 33.509 -1708.849452 -1718.149135 -1727.632051 -1594.555590 36026 gdb_36027 C#CCC1(CC#N)CO1 1.99651 1.596970 1.037110 5.1767 73.42 -0.2681 0.0198 0.2879 1155.4435 0.121582 -400.701631 -400.692447 -400.691503 -400.736463 32.853 -1646.505805 -1654.963999 -1663.853919 -1538.856636 36027 gdb_36028 C1CC1(CC#N)CC#N 1.93812 1.400040 0.961650 4.4711 76.02 -0.3174 0.0159 0.3333 1237.9791 0.135563 -380.891306 -380.882322 -380.881378 -380.925807 32.375 -1753.257636 -1762.729884 -1772.212800 -1638.663197 36028 gdb_36029 C1C(N1)(CC#N)CC#N 1.87160 1.644060 1.031490 7.2109 72.31 -0.2794 0.0056 0.2850 1156.9353 0.124074 -396.925749 -396.916805 -396.915861 -396.960652 31.546 -1626.266757 -1634.874926 -1643.764846 -1518.301951 36029 gdb_36030 C1C(O1)(CC#N)CC#N 1.96954 1.608740 1.035850 7.9059 68.79 -0.3026 0.0010 0.3036 1138.0378 0.111299 -416.805859 -416.797024 -416.796080 -416.840767 30.797 -1563.305642 -1571.093656 -1579.390580 -1462.081537 36030 gdb_36031 C#CCC1(CC1)C2CC2 2.99654 1.095060 0.924780 0.5655 88.21 -0.2469 0.0538 0.3007 1341.5281 0.181076 -349.891646 -349.882272 -349.881328 -349.926267 36.070 -2050.336712 -2063.119698 -2074.974598 -1909.691865 36031 gdb_36032 C#CCC1(CC1)C1CO1 3.90482 1.011350 0.902670 1.5425 80.49 -0.2618 0.0491 0.3110 1312.1768 0.157115 -385.818294 -385.809189 -385.808245 -385.852383 34.232 -1867.974439 -1879.148492 -1889.817400 -1740.110695 36032 gdb_36033 C#CCC1(CC1)N2CC2 3.76483 1.057460 0.932420 1.1365 84.68 -0.2251 0.0534 0.2785 1303.5945 0.169037 -365.927409 -365.918278 -365.917334 -365.961264 35.171 -1924.174145 -1936.220435 -1947.482339 -1789.426000 36033 gdb_36034 C#CCC1(CN1)C1CN1 3.14422 1.109740 0.936310 2.4525 81.04 -0.2411 0.0349 0.2760 1284.7156 0.158856 -381.974330 -381.965335 -381.964391 -382.008336 34.022 -1805.013323 -1816.255775 -1826.924683 -1676.737306 36034 gdb_36035 C#CCC1(CN1)C1CO1 3.68682 1.071960 0.932280 2.0673 77.22 -0.2462 0.0391 0.2853 1266.6665 0.146069 -401.860578 -401.851648 -401.850704 -401.894627 33.187 -1745.903858 -1756.298545 -1766.374457 -1624.392388 36035 gdb_36036 C#CCC1(CO1)C1CC1 2.51349 1.244880 0.994320 1.2197 80.26 -0.2595 0.0469 0.3064 1254.0494 0.157259 -385.822263 -385.813198 -385.812253 -385.856441 34.225 -1870.465022 -1881.664175 -1892.332456 -1742.657126 36036 gdb_36037 C#CCC1(CO1)C1CN1 4.05453 1.037050 0.923430 1.9120 76.79 -0.2485 0.0452 0.2937 1280.1958 0.146044 -401.860426 -401.851486 -401.850542 -401.894432 33.262 -1745.808477 -1756.196888 -1766.272800 -1624.270023 36037 gdb_36038 C#CCC1(CO1)C1CO1 2.49865 1.299020 1.006280 2.4455 73.16 -0.2591 0.0420 0.3010 1202.0144 0.133117 -421.741300 -421.732402 -421.731458 -421.775636 32.534 -1683.326778 -1692.852992 -1702.335908 -1568.732967 36038 gdb_36039 C1CC1C2(CC2)CC#N 3.00172 1.102580 0.930700 3.9554 83.02 -0.2635 0.0343 0.2978 1310.1400 0.170830 -366.000296 -365.991277 -365.990333 -366.034835 33.953 -1969.911393 -1982.027965 -1993.289869 -1835.592464 36039 gdb_36040 N#CCC1(CC1)C1CN1 3.76641 1.020620 0.903860 2.5328 79.01 -0.2543 0.0282 0.2825 1301.9883 0.159672 -382.042117 -382.033307 -382.032363 -382.076083 32.900 -1847.550276 -1858.908816 -1869.577724 -1719.249158 36040 gdb_36041 N#CCC1(CC1)C1CO1 3.90915 1.016950 0.907120 3.4671 75.46 -0.2812 0.0289 0.3101 1280.8189 0.146868 -401.926177 -401.917430 -401.916486 -401.960159 32.128 -1787.067821 -1797.577342 -1807.653254 -1665.514308 36041 gdb_36042 C1CC1(CC#N)N2CC2 3.76893 1.063350 0.937590 4.0177 79.56 -0.2391 0.0337 0.2728 1272.4156 0.158789 -382.035997 -382.027218 -382.026273 -382.069749 33.073 -1843.709921 -1855.087914 -1865.756194 -1715.274516 36042 gdb_36043 N#CCC1(CN1)C1CC1 3.80119 1.041900 0.923170 3.2447 79.33 -0.2561 0.0225 0.2786 1290.8715 0.159767 -382.047360 -382.038575 -382.037631 -382.081245 32.858 -1850.840306 -1862.214534 -1872.883442 -1722.488360 36043 gdb_36044 N#CCC1(CN1)C1CN1 3.89774 1.044140 0.931640 2.0345 75.44 -0.2499 0.0163 0.2662 1260.7875 0.148769 -398.086972 -398.078348 -398.077404 -398.120771 31.797 -1727.093021 -1737.679098 -1747.755010 -1605.064483 36044 gdb_36045 N#CCC1(CN1)C1CO1 3.67313 1.081790 0.936370 3.1039 72.17 -0.2604 0.0184 0.2788 1235.9122 0.135720 -417.967394 -417.958807 -417.957862 -418.001348 31.146 -1664.327688 -1674.048430 -1683.530718 -1549.133978 36045 gdb_36046 N#CCC1(CO1)C1CC1 2.52134 1.251790 0.996320 2.3518 75.38 -0.2844 0.0263 0.3107 1226.3819 0.146935 -401.930092 -401.921380 -401.920436 -401.964157 32.165 -1789.524519 -1800.056002 -1810.131914 -1668.023088 36046 gdb_36047 N#CCC1(CO1)C1CN1 4.06894 1.042840 0.927640 3.3481 71.82 -0.2608 0.0241 0.2849 1249.1735 0.135770 -417.967709 -417.959130 -417.958186 -418.001579 31.175 -1664.525353 -1674.251115 -1683.734031 -1549.278933 36047 gdb_36048 N#CCC1(CO1)C1CO1 2.50990 1.306600 1.008660 3.0035 68.32 -0.2763 0.0212 0.2975 1174.4745 0.122807 -437.848425 -437.839889 -437.838944 -437.882602 30.474 -1601.944508 -1610.808700 -1619.697993 -1493.628297 36048 gdb_36049 C#CC1(CCC1)CC#N 2.14003 1.426370 1.041020 4.1162 81.72 -0.2695 0.0244 0.2939 1199.5863 0.146540 -364.784694 -364.775656 -364.774712 -364.818656 33.647 -1834.961818 -1845.289361 -1855.365273 -1713.651778 36049 gdb_36050 C#CC1(CC#N)CCN1 2.43246 1.337290 1.066210 4.4641 78.17 -0.2458 0.0194 0.2651 1172.3898 0.135307 -380.826235 -380.817305 -380.816360 -380.860220 32.841 -1712.424998 -1721.931132 -1731.413420 -1597.506765 36050 gdb_36051 C#CC1(CC#N)CCO1 2.34523 1.398810 1.069960 5.3972 74.67 -0.2712 0.0057 0.2769 1152.3191 0.122365 -400.704204 -400.695274 -400.694330 -400.738625 31.996 -1648.120386 -1656.737967 -1665.627887 -1540.213310 36051 gdb_36052 C#CC1(COC1)CC#N 2.19629 1.418910 1.037550 3.2506 74.18 -0.2707 0.0145 0.2852 1161.1786 0.122760 -400.700814 -400.691992 -400.691048 -400.734825 31.768 -1645.993130 -1654.678482 -1663.568402 -1537.828776 36052 gdb_36053 C#CCC1(CCC1)C#C 2.13225 1.416790 1.037250 0.9153 86.72 -0.2535 0.0424 0.2959 1226.5234 0.156723 -348.676602 -348.667188 -348.666244 -348.710699 35.800 -1915.737286 -1926.718066 -1937.386974 -1788.134586 36053 gdb_36054 C#CCC1(CCC1)C#N 2.17765 1.411920 1.046690 4.1036 81.37 -0.2742 0.0247 0.2989 1199.9779 0.146606 -364.784740 -364.775691 -364.774747 -364.818707 33.599 -1834.990683 -1845.311324 -1855.387236 -1713.683781 36054 gdb_36055 C#CCC1(CCN1)C#N 2.15791 1.475260 1.072640 4.6892 78.02 -0.2490 0.0142 0.2632 1163.2372 0.135216 -380.823310 -380.814411 -380.813467 -380.857144 32.853 -1710.589534 -1720.115121 -1729.598037 -1595.576547 36055 gdb_36056 C#CCC1(CCO1)C#C 2.34153 1.386930 1.066850 2.1092 79.60 -0.2516 0.0215 0.2731 1179.1039 0.132558 -384.596731 -384.587422 -384.586478 -384.631292 34.137 -1729.284282 -1738.553218 -1748.036134 -1615.087684 36056 gdb_36057 C#CCC1(CCO1)C#N 2.41261 1.379460 1.079060 4.2721 74.49 -0.2697 0.0024 0.2721 1152.0847 0.122268 -400.702359 -400.693397 -400.692453 -400.736717 32.080 -1646.962631 -1655.560132 -1664.450052 -1539.016023 36057 gdb_36058 C#CCC1(COC1)C#C 2.18848 1.408900 1.034880 1.1827 79.06 -0.2559 0.0321 0.2880 1187.6708 0.132963 -384.593857 -384.584645 -384.583701 -384.628075 33.898 -1727.480821 -1736.810625 -1746.293541 -1613.068988 36058 gdb_36059 C#CCC1(COC1)C#N 2.23682 1.404270 1.044690 2.7320 73.99 -0.2734 0.0125 0.2858 1161.1760 0.122752 -400.699924 -400.691068 -400.690124 -400.734010 31.754 -1645.434647 -1654.098664 -1662.988584 -1537.317356 36059 gdb_36060 C1CC(C1)(CC#N)C#N 2.15515 1.427920 1.047510 5.9805 76.38 -0.3210 0.0060 0.3269 1175.9264 0.136343 -380.890280 -380.881600 -380.880656 -380.924070 31.541 -1752.613812 -1762.276823 -1771.759739 -1637.573214 36060 gdb_36061 N#CCC1(CCN1)C#N 2.14656 1.485650 1.071350 6.1784 73.09 -0.2645 -0.0045 0.2600 1141.1076 0.124818 -396.928072 -396.919512 -396.918568 -396.961782 30.887 -1627.724461 -1636.573592 -1645.463512 -1519.011036 36061 gdb_36062 N#CCC1(CCO1)C#N 2.38363 1.394050 1.078230 6.9073 69.54 -0.2961 -0.0151 0.2810 1129.0670 0.111998 -416.807054 -416.798461 -416.797517 -416.841231 30.033 -1564.055515 -1571.995386 -1580.292310 -1462.372701 36062 gdb_36063 C1C(CN1)(CC#N)C#N 2.17927 1.443170 1.050870 5.6087 72.96 -0.2624 0.0029 0.2653 1149.9762 0.125247 -396.927642 -396.919138 -396.918194 -396.961265 30.583 -1627.454632 -1636.338904 -1645.228824 -1518.686614 36063 gdb_36064 C1C(CO1)(CC#N)C#N 2.21224 1.421450 1.044610 4.3401 69.13 -0.2890 -0.0060 0.2830 1137.5509 0.112420 -416.804245 -416.795757 -416.794813 -416.838120 29.743 -1562.292842 -1570.298602 -1578.595526 -1460.420521 36064 gdb_36065 C#CCC12C3C4C(C13)N24 4.92130 1.198160 1.124860 1.4744 75.91 -0.2173 0.0425 0.2598 1083.9370 0.122985 -363.450385 -363.442959 -363.442014 -363.482606 28.961 -1625.522531 -1635.084514 -1643.973806 -1516.490960 36065 gdb_36066 C#CCC12C3C4C1N4C23 4.40287 1.200870 1.115400 2.0622 76.14 -0.2157 0.0457 0.2615 1097.8593 0.123024 -363.446472 -363.439048 -363.438104 -363.478746 28.897 -1623.067089 -1632.630326 -1641.520246 -1514.068775 36066 gdb_36067 C#CCC12C3C4C3C1C24 4.26809 1.197360 1.117310 0.5751 80.18 -0.2250 0.0541 0.2791 1116.6405 0.134497 -347.404279 -347.396717 -347.395773 -347.436608 29.981 -1745.194773 -1755.560594 -1765.043510 -1629.853599 36067 gdb_36068 C#CCC12C3C4C3N1C24 4.47369 1.187500 1.117020 1.5438 76.07 -0.2178 0.0471 0.2649 1101.6503 0.122988 -363.449846 -363.442431 -363.441487 -363.482097 28.980 -1625.184304 -1634.753189 -1643.643109 -1516.171558 36068 gdb_36069 N#CCC12C3C4C(C13)N24 4.97916 1.195230 1.125270 2.6371 71.03 -0.2318 0.0213 0.2531 1059.3042 0.112736 -379.557836 -379.550777 -379.549832 -379.589963 26.843 -1544.344830 -1553.247927 -1561.544224 -1441.631646 36069 gdb_36070 N#CCC12C3C4C1N4C23 4.48541 1.191340 1.113120 4.6609 71.28 -0.2298 0.0249 0.2546 1075.3055 0.112791 -379.553968 -379.546927 -379.545983 -379.586047 26.782 -1541.917625 -1550.832018 -1559.128942 -1439.174321 36070 gdb_36071 N#CCC12C3C4C3C1C24 4.33387 1.192690 1.118540 3.9386 75.27 -0.2395 0.0338 0.2733 1091.4125 0.124309 -363.513035 -363.505860 -363.504916 -363.545176 27.836 -1664.835970 -1674.555457 -1683.445377 -1555.754198 36071 gdb_36072 N#CCC12C3C4C3N1C24 4.54771 1.181110 1.116930 2.9829 71.20 -0.2324 0.0263 0.2588 1077.2307 0.112740 -379.557693 -379.550656 -379.549712 -379.589772 26.868 -1544.255096 -1553.171999 -1561.468923 -1441.511792 36072 gdb_36073 C#CCC12C3CC1CC23 3.54164 1.210000 1.114530 0.4744 84.19 -0.2418 0.0558 0.2976 1161.9601 0.159461 -348.670186 -348.662249 -348.661305 -348.702951 31.337 -1911.711189 -1923.618799 -1934.287707 -1783.272646 36073 gdb_36074 C#CCC12C3CC1CN23 3.69224 1.236460 1.145430 1.7682 80.35 -0.2360 0.0510 0.2870 1124.0869 0.147697 -364.710329 -364.702507 -364.701562 -364.743025 30.517 -1788.297111 -1799.387705 -1809.462990 -1666.192645 36074 gdb_36075 C#CCC12C3CC1OC23 3.68344 1.203770 1.106970 1.9264 76.86 -0.2304 0.0506 0.2810 1134.2555 0.135116 -384.582195 -384.574464 -384.573519 -384.614891 29.983 -1720.162811 -1730.421956 -1739.904244 -1604.795909 36075 gdb_36076 C#CCC12C3CN1CC23 4.00198 1.146270 1.140150 1.2184 80.36 -0.2267 0.0471 0.2738 1145.3192 0.147814 -364.699477 -364.691679 -364.690735 -364.732099 30.465 -1781.487383 -1792.593038 -1802.668950 -1659.336481 36076 gdb_36077 N#CCC12C3CC1CC23 3.57871 1.207910 1.115360 3.7773 79.32 -0.2581 0.0356 0.2937 1136.6213 0.149294 -364.778968 -364.771412 -364.770468 -364.811581 29.198 -1831.368701 -1842.626213 -1852.702125 -1709.212152 36077 gdb_36078 N#CCC12C3CC1CN23 3.73086 1.235390 1.147310 4.2059 75.49 -0.2512 0.0302 0.2814 1098.6527 0.137502 -380.818251 -380.810811 -380.809867 -380.850758 28.398 -1707.414966 -1717.856088 -1727.339004 -1591.569274 36078 gdb_36079 N#CCC12C3CC1OC23 3.73282 1.196300 1.104190 4.6293 72.03 -0.2445 0.0294 0.2739 1111.5525 0.124925 -400.689770 -400.682428 -400.681484 -400.722254 27.855 -1639.062921 -1648.676986 -1657.566906 -1529.940361 36079 gdb_36080 N#CCC12C3CN1CC23 3.71075 1.245930 1.153390 4.6494 75.60 -0.2385 0.0318 0.2704 1093.5309 0.137561 -380.806540 -380.799115 -380.798171 -380.838986 28.396 -1700.066208 -1710.516743 -1719.999659 -1584.182239 36080 gdb_36081 C#CCC12CC(C1)C=C2 3.66371 1.188590 1.109600 0.6268 84.96 -0.2256 0.0135 0.2391 1162.1494 0.159256 -348.687600 -348.679685 -348.678740 -348.720123 31.929 -1922.638630 -1934.560046 -1945.228327 -1794.048231 36081 gdb_36082 C#CCC12CC(O1)C=C2 3.75575 1.241210 1.137790 1.9772 77.41 -0.2361 -0.0008 0.2353 1109.3098 0.134829 -384.605087 -384.597333 -384.596389 -384.637536 30.701 -1734.527747 -1744.772459 -1754.255375 -1619.005850 36082 gdb_36083 N#CCC12CC(C1)C=C2 3.70306 1.187690 1.109630 3.9953 79.93 -0.2383 0.0004 0.2388 1136.7457 0.149109 -364.796294 -364.788764 -364.787820 -364.828646 29.776 -1842.240922 -1853.514749 -1863.590661 -1719.920593 36083 gdb_36084 N#CCC12CC(N1)C=C2 3.76201 1.213200 1.122990 5.0965 76.43 -0.2409 -0.0054 0.2354 1109.8418 0.137456 -380.828002 -380.820569 -380.819624 -380.860310 29.110 -1713.533806 -1723.979321 -1733.461610 -1597.563240 36084 gdb_36085 N#CCC12CC(O1)C=C2 3.79628 1.242520 1.139540 4.9746 72.40 -0.2500 -0.0143 0.2357 1083.1196 0.124602 -400.712685 -400.705304 -400.704359 -400.744999 28.585 -1653.442289 -1663.031882 -1671.921174 -1544.213053 36085 gdb_36086 C#CCC12CC(C1)CC2 3.50095 1.144050 1.072150 0.6379 87.23 -0.2580 0.0558 0.3137 1221.4236 0.183678 -349.919196 -349.910998 -349.910054 -349.951957 33.079 -2067.624585 -2081.145521 -2093.000421 -1925.812571 36086 gdb_36087 C#CCC12CC(C1)CO2 3.62287 1.185510 1.124140 1.9054 80.39 -0.2390 0.0550 0.2940 1159.6137 0.159394 -385.836798 -385.828839 -385.827895 -385.869392 31.690 -1879.585865 -1891.479043 -1902.147951 -1750.783995 36087 gdb_36088 C#CCC12CC(C1)OC2 3.61459 1.158600 1.084520 1.6129 79.88 -0.2382 0.0488 0.2870 1173.0128 0.159485 -385.834462 -385.826495 -385.825551 -385.867090 31.655 -1878.120004 -1890.008162 -1900.677070 -1749.339470 36088 gdb_36089 C#CCC12CC(CC1)O2 3.58702 1.195970 1.101550 1.8963 80.06 -0.2447 0.0508 0.2955 1166.0799 0.159333 -385.841231 -385.833192 -385.832248 -385.873886 31.877 -1882.367613 -1894.210590 -1904.879498 -1753.604021 36089 gdb_36090 N#CCC12CC(C1)CC2 3.53019 1.146620 1.074500 3.9756 82.23 -0.3038 0.0357 0.3396 1193.6031 0.173585 -366.028292 -366.020486 -366.019542 -366.060860 30.913 -1987.479135 -2000.356875 -2011.618779 -1851.923386 36090 gdb_36091 N#CCC12CC(C1)CO2 3.65074 1.191990 1.130120 4.9345 75.46 -0.2537 0.0347 0.2884 1129.9834 0.149287 -401.945406 -401.937843 -401.936898 -401.977788 29.533 -1799.134191 -1810.386683 -1820.461967 -1676.576664 36091 gdb_36092 N#CCC12CC(C1)OC2 3.65192 1.157880 1.085660 3.9269 74.98 -0.2505 0.0279 0.2784 1146.9115 0.149278 -401.942408 -401.934809 -401.933865 -401.974894 29.543 -1797.252919 -1808.482821 -1818.558733 -1674.760653 36092 gdb_36093 N#CCC12CC(CC1)O2 3.61729 1.200670 1.105770 4.9499 75.05 -0.2599 0.0300 0.2899 1137.5522 0.149106 -401.949266 -401.941590 -401.940646 -401.981804 29.770 -1801.556376 -1812.737959 -1822.813871 -1679.096740 36093 gdb_36094 C#CCC12CC1C1CC21 3.49250 1.149240 1.033830 0.7480 84.14 -0.2107 0.0510 0.2616 1216.3887 0.158226 -348.646755 -348.638543 -348.637599 -348.679690 32.715 -1897.008025 -1908.743071 -1919.411979 -1768.676160 36094 gdb_36095 C#CCC12CC1C1CN21 4.65350 1.101500 1.019980 1.2082 80.56 -0.2221 0.0507 0.2728 1192.4561 0.146546 -364.688251 -364.680203 -364.679259 -364.720902 31.804 -1774.442967 -1785.391744 -1795.467656 -1652.310263 36095 gdb_36096 C#CCC12CC1C1NC21 3.58051 1.154640 1.040650 1.8263 80.84 -0.2091 0.0499 0.2590 1190.7179 0.146653 -364.686722 -364.678650 -364.677706 -364.719593 31.929 -1773.483506 -1784.417223 -1794.493135 -1651.488854 36096 gdb_36097 C#CCC12CC1C1OC21 3.64182 1.156280 1.044660 1.9529 76.75 -0.2332 0.0433 0.2766 1169.9451 0.133984 -384.571430 -384.563459 -384.562515 -384.604270 31.137 -1713.407677 -1723.516219 -1732.999135 -1598.131136 36097 gdb_36098 C#CCC12CC1N1CC21 3.64999 1.138180 1.035370 1.1000 80.58 -0.2232 0.0438 0.2670 1197.0447 0.146608 -364.684784 -364.676709 -364.675765 -364.717682 31.744 -1772.267394 -1783.199228 -1793.275140 -1650.289684 36098 gdb_36099 C#CCC12CN1C1CC21 3.27126 1.318500 1.113420 1.6202 80.02 -0.2219 0.0510 0.2729 1129.1143 0.146440 -364.686689 -364.678627 -364.677683 -364.719390 31.877 -1773.462798 -1784.402790 -1794.478702 -1651.361470 36099 gdb_36100 C#CCC12NC1C1CC21 3.34758 1.245970 1.074640 1.3143 80.25 -0.2078 0.0457 0.2535 1158.7419 0.146664 -364.688239 -364.680189 -364.679244 -364.720978 31.934 -1774.435437 -1785.382959 -1795.458244 -1652.357954 36100 gdb_36101 C#CCC12NC1C1NC21 3.71711 1.154100 1.049160 2.9962 77.60 -0.2031 0.0423 0.2454 1170.2399 0.134715 -380.717046 -380.709067 -380.708122 -380.749883 31.277 -1643.907918 -1654.010813 -1663.493101 -1528.269304 36101 gdb_36102 C#CCC12NC1C1OC21 3.78119 1.156400 1.053510 3.4158 73.49 -0.2242 0.0362 0.2605 1149.1757 0.122103 -400.601656 -400.593784 -400.592840 -400.634472 30.446 -1583.770593 -1593.052078 -1601.941998 -1474.856366 36102 gdb_36103 C#CCC12OC1C1CC21 3.47874 1.225150 1.067880 1.4352 76.18 -0.2317 0.0456 0.2774 1150.6855 0.133957 -384.575743 -384.567784 -384.566840 -384.608502 31.210 -1716.114123 -1726.230196 -1735.713112 -1600.786754 36103 gdb_36104 C#CCC12OC1C1NC21 3.49820 1.236560 1.072050 2.8584 72.84 -0.2235 0.0430 0.2666 1127.1412 0.122156 -400.605236 -400.597382 -400.596438 -400.637933 30.506 -1586.017075 -1595.309856 -1604.199776 -1477.028174 36104 gdb_36105 C#CCC12OC1C1OC21 3.77102 1.195370 1.068210 3.3332 69.58 -0.2554 0.0296 0.2850 1120.1392 0.109426 -420.487037 -420.479257 -420.478313 -420.519811 29.713 -1524.117077 -1532.567741 -1540.864665 -1421.914059 36105 gdb_36106 N#CCC12CC1C1CC21 3.55120 1.142070 1.032280 4.1228 79.13 -0.2252 0.0309 0.2561 1192.1271 0.148061 -364.755621 -364.747798 -364.746854 -364.788361 30.569 -1816.718249 -1827.808215 -1837.884127 -1694.641393 36106 gdb_36107 N#CCC12CC1C1CN21 3.57721 1.188220 1.076820 4.8222 75.81 -0.2377 0.0267 0.2644 1143.5148 0.136325 -380.795197 -380.787500 -380.786556 -380.827861 29.699 -1692.948373 -1703.228226 -1712.711142 -1577.201201 36107 gdb_36108 N#CCC12CC1C1NC21 3.64841 1.145250 1.037670 4.6809 75.84 -0.2227 0.0298 0.2525 1167.6131 0.136516 -380.795337 -380.787665 -380.786721 -380.827996 29.758 -1693.036225 -1703.331765 -1712.814681 -1577.285915 36108 gdb_36109 N#CCC12CC1C1OC21 3.71932 1.144170 1.040410 4.6594 71.78 -0.2491 0.0232 0.2723 1148.1093 0.123833 -400.679321 -400.671747 -400.670803 -400.711945 28.976 -1632.506079 -1641.974562 -1650.864482 -1523.471370 36109 gdb_36110 N#CCC12CC1N1CC21 3.72198 1.128740 1.032850 2.7515 75.66 -0.2372 0.0233 0.2606 1173.6743 0.136361 -380.792937 -380.785239 -380.784295 -380.825644 29.644 -1691.530203 -1701.809428 -1711.292344 -1575.810013 36110 gdb_36111 N#CCC12CN1C1CC21 3.30021 1.327020 1.121130 4.2509 75.10 -0.2363 0.0306 0.2670 1099.6297 0.136220 -380.794947 -380.787259 -380.786315 -380.827498 29.754 -1692.791496 -1703.076996 -1712.559912 -1576.973415 36111 gdb_36112 N#CCC12NC1C1CC21 3.38552 1.246530 1.079090 2.6677 75.45 -0.2220 0.0252 0.2472 1131.3213 0.136385 -380.796015 -380.788330 -380.787386 -380.828616 29.843 -1693.461676 -1703.749058 -1713.231974 -1577.674970 36112 gdb_36113 N#CCC12NC1C1NC21 3.78635 1.144540 1.043690 5.5185 72.71 -0.2168 0.0215 0.2384 1148.6722 0.124413 -396.824340 -396.816736 -396.815791 -396.856979 29.209 -1562.631697 -1572.080727 -1580.970020 -1453.246211 36113 gdb_36114 N#CCC12NC1C1OC21 3.86154 1.144010 1.046660 5.6685 68.63 -0.2396 0.0155 0.2551 1128.9405 0.111772 -416.708295 -416.700792 -416.699848 -416.740922 28.396 -1502.083354 -1510.707210 -1519.004134 -1399.427901 36114 gdb_36115 N#CCC12OC1C1CC21 3.52828 1.221860 1.070780 2.1631 71.40 -0.2458 0.0244 0.2702 1124.4876 0.123688 -400.683076 -400.675484 -400.674540 -400.715700 29.115 -1634.862375 -1644.319564 -1653.209484 -1525.827667 36115 gdb_36116 N#CCC12OC1C1NC21 3.54706 1.234410 1.075610 1.3780 68.11 -0.2363 0.0219 0.2582 1100.4455 0.111861 -416.712509 -416.705021 -416.704076 -416.745071 28.420 -1504.727676 -1513.360945 -1521.657242 -1402.031436 36116 gdb_36117 N#CCC12OC1C1OC21 3.85275 1.182880 1.061990 5.7442 64.72 -0.2703 0.0096 0.2799 1099.8445 0.099132 -436.593242 -436.585834 -436.584890 -436.625846 27.635 -1442.157499 -1449.952416 -1457.656344 -1346.225178 36117 gdb_36118 C#CCC12CC1C=CC2 3.88630 1.112860 0.990300 0.5004 85.35 -0.2277 0.0203 0.2480 1232.1092 0.159160 -348.719548 -348.711313 -348.710369 -348.752439 32.500 -1942.686288 -1954.406901 -1965.075809 -1814.326812 36118 gdb_36119 C#CCC12CC1N=CO2 4.24908 1.140980 1.034670 1.2539 73.59 -0.2472 0.0127 0.2598 1150.5595 0.123853 -400.707733 -400.699917 -400.698973 -400.740483 29.803 -1650.334865 -1659.651491 -1668.541411 -1541.379222 36119 gdb_36120 C#CCC12CC=CC1N2 3.95688 1.133470 1.000670 1.7926 81.53 -0.2296 0.0045 0.2341 1204.2014 0.147853 -364.763086 -364.754981 -364.754036 -364.795912 31.670 -1821.402603 -1832.315612 -1842.390897 -1699.379713 36120 gdb_36121 C#CCC12CC=CC1O2 4.07974 1.136530 1.005820 1.9712 77.71 -0.2455 -0.0007 0.2448 1187.0165 0.134774 -384.644270 -384.636216 -384.635272 -384.677125 31.117 -1759.115432 -1769.171892 -1778.654808 -1643.848304 36121 gdb_36122 N#CCC12CC1C=CC2 3.92189 1.113110 0.991060 3.8886 80.32 -0.2407 0.0088 0.2495 1204.8722 0.148988 -364.828416 -364.820565 -364.819621 -364.861131 30.360 -1862.397766 -1873.470163 -1883.546075 -1740.305223 36122 gdb_36123 N#CCC12CC1N=CO2 4.28503 1.142860 1.035010 2.7906 68.76 -0.2628 -0.0003 0.2625 1123.5043 0.113576 -416.814882 -416.807441 -416.806497 -416.847457 27.715 -1568.967655 -1577.630417 -1585.927341 -1466.279573 36123 gdb_36124 N#CCC12CC=CC1N2 3.99515 1.134920 1.002180 4.4761 76.52 -0.2445 -0.0071 0.2374 1176.5723 0.137640 -380.871823 -380.864093 -380.863149 -380.904500 29.543 -1741.031878 -1751.291023 -1760.773939 -1625.292863 36124 gdb_36125 N#CCC12CC=CC1O2 4.12080 1.137260 1.005890 4.6759 72.78 -0.2604 -0.0129 0.2475 1160.4595 0.124525 -400.751900 -400.744218 -400.743274 -400.784600 29.016 -1678.050055 -1687.450767 -1696.340687 -1569.063037 36125 gdb_36126 C#CCC12CC1CC=C2 3.87241 1.102920 0.984780 0.7814 86.11 -0.2290 0.0207 0.2497 1246.7015 0.159105 -348.719843 -348.711567 -348.710623 -348.752815 32.562 -1942.871403 -1954.566288 -1965.235196 -1814.562755 36126 gdb_36127 C#CCC12CC1OC=N2 4.15457 1.183620 1.056880 1.0173 72.97 -0.2472 0.0112 0.2584 1124.2778 0.124000 -400.709036 -400.701298 -400.700354 -400.741525 29.750 -1651.152509 -1660.518081 -1669.408001 -1542.033086 36127 gdb_36128 C#CCC12NC1CC=C2 4.03600 1.107550 0.992780 1.6745 82.52 -0.2335 0.0149 0.2484 1223.2504 0.147612 -364.759034 -364.750903 -364.749959 -364.791946 31.751 -1818.859937 -1829.756631 -1839.832543 -1696.891013 36128 gdb_36129 C#CCC12OC1CC=C2 4.06133 1.130670 1.001230 2.0686 78.53 -0.2468 0.0016 0.2484 1199.3654 0.134750 -384.644525 -384.636466 -384.635522 -384.677379 31.122 -1759.275447 -1769.328769 -1778.811685 -1644.007692 36129 gdb_36130 N#CCC12CC1CC=C2 3.90804 1.102550 0.985010 4.2085 80.96 -0.2424 0.0080 0.2504 1219.6392 0.148918 -364.828681 -364.820782 -364.819838 -364.861504 30.430 -1862.564056 -1873.606332 -1883.682244 -1740.539284 36130 gdb_36131 N#CCC12CC1OC=N2 4.19030 1.187540 1.060800 2.6033 68.08 -0.2625 -0.0026 0.2599 1096.1519 0.113704 -416.816542 -416.809156 -416.808212 -416.848945 27.658 -1570.009320 -1578.706595 -1587.003519 -1467.213306 36131 gdb_36132 N#CCC12CN1CC=C2 4.00273 1.126040 1.004550 3.6073 77.37 -0.2374 -0.0030 0.2344 1184.8976 0.137097 -380.865982 -380.858241 -380.857296 -380.898725 29.534 -1737.366598 -1747.618840 -1757.101129 -1621.668999 36132 gdb_36133 N#CCC12NC1CC=C2 4.07206 1.106370 0.990360 4.6321 77.46 -0.2479 0.0018 0.2497 1198.1305 0.137307 -380.866678 -380.858915 -380.857970 -380.899424 29.686 -1737.803344 -1748.041781 -1757.524070 -1622.107627 36133 gdb_36134 N#CCC12OC1CC=C2 4.10172 1.131040 1.000370 5.0604 73.46 -0.2603 -0.0118 0.2486 1173.1113 0.124499 -400.752063 -400.744375 -400.743431 -400.784778 29.021 -1678.152339 -1687.549286 -1696.439206 -1569.174733 36134 gdb_36135 C#CCC12CC1CCC2 3.67853 1.064200 0.958790 0.7667 87.40 -0.2552 0.0553 0.3105 1304.3377 0.183175 -349.929513 -349.920901 -349.919957 -349.962786 34.026 -2074.098595 -2087.359743 -2099.214643 -1932.607866 36135 gdb_36136 C#CCC12CC1CCO2 3.89439 1.126730 1.009190 1.1975 79.89 -0.2304 0.0522 0.2826 1221.3337 0.159046 -385.847844 -385.839479 -385.838535 -385.880834 32.547 -1886.517330 -1898.155739 -1908.824647 -1757.963953 36136 gdb_36137 C#CCC12CC1COC2 3.79602 1.083150 0.975050 1.5459 80.44 -0.2517 0.0488 0.3006 1249.0633 0.159237 -385.848191 -385.839815 -385.838870 -385.881370 32.312 -1886.735075 -1898.366582 -1909.034863 -1758.300298 36137 gdb_36138 C#CCC12CC1OCC2 3.88157 1.060640 0.962010 0.7937 79.84 -0.2298 0.0509 0.2807 1259.3327 0.158989 -385.843788 -385.835355 -385.834411 -385.877042 32.572 -1883.972153 -1895.567892 -1906.236800 -1755.584439 36138 gdb_36139 C#CCC12CC1OCO2 4.03564 1.142780 1.025720 0.7196 72.44 -0.2319 0.0451 0.2770 1169.9388 0.134730 -421.764622 -421.756440 -421.755496 -421.797582 31.106 -1697.961543 -1707.937053 -1717.419969 -1582.504279 36139 gdb_36140 C#CCC12CCCC1N2 3.73815 1.086080 0.968320 2.0053 83.76 -0.2411 0.0568 0.2978 1275.4189 0.171924 -365.974105 -365.965634 -365.964690 -366.007291 33.151 -1953.476305 -1965.936751 -1977.198655 -1818.308356 36140 gdb_36141 C#CCC12CCCC1O2 3.85754 1.093730 0.977780 2.0120 80.15 -0.2552 0.0511 0.3063 1253.7384 0.158877 -385.859384 -385.850939 -385.849995 -385.892624 32.600 -1893.758784 -1905.346992 -1916.015900 -1765.362285 36141 gdb_36142 C#CCC12COCC1N2 3.86690 1.106520 0.986170 1.3995 76.78 -0.2486 0.0492 0.2979 1219.3461 0.148057 -401.892478 -401.884277 -401.883333 -401.925536 31.362 -1765.921395 -1776.773536 -1786.849448 -1643.788063 36142 gdb_36143 C#CCC12COCC1O2 3.96361 1.110030 0.987230 2.4301 73.37 -0.2562 0.0427 0.2989 1204.9398 0.134754 -421.772277 -421.764040 -421.763096 -421.805492 30.907 -1702.765124 -1712.706122 -1722.189038 -1587.467876 36143 gdb_36144 N#CCC12CC1CCC2 3.70553 1.065290 0.959730 4.1365 82.38 -0.2784 0.0359 0.3144 1276.1197 0.173046 -366.038723 -366.030507 -366.029563 -366.071795 31.872 -1994.024682 -2006.645143 -2017.907047 -1858.785197 36144 gdb_36145 N#CCC12CC1CCO2 3.84390 1.108660 1.001540 5.2063 75.48 -0.2461 0.0349 0.2810 1212.0179 0.148627 -401.954723 -401.946649 -401.945705 -401.987845 30.549 -1804.980693 -1815.912527 -1825.988439 -1682.887522 36145 gdb_36146 N#CCC12CC1COC2 3.84260 1.079580 0.974150 4.1758 75.49 -0.2644 0.0285 0.2929 1223.2973 0.149013 -401.956297 -401.948297 -401.947353 -401.989309 30.208 -1805.968392 -1816.946662 -1827.022574 -1683.806195 36146 gdb_36147 N#CCC12CC1OCC2 3.91241 1.061260 0.962750 2.6178 74.97 -0.2437 0.0310 0.2747 1231.3455 0.148794 -401.952326 -401.944276 -401.943332 -401.985397 30.453 -1803.476554 -1814.423448 -1824.499360 -1681.351380 36147 gdb_36148 N#CCC12CC1OCO2 4.06619 1.104100 1.005560 3.6580 68.08 -0.2479 0.0287 0.2766 1167.7851 0.124376 -437.870572 -437.862713 -437.861768 -437.903557 29.079 -1615.841950 -1625.130966 -1634.020258 -1506.777748 36148 gdb_36149 N#CCC12CCCC1N2 3.76918 1.088190 0.970330 4.7650 78.75 -0.2580 0.0369 0.2950 1246.6208 0.161737 -382.083177 -382.075084 -382.074140 -382.116215 31.019 -1873.315795 -1885.124260 -1895.793168 -1744.432349 36149 gdb_36150 N#CCC12CCCC1O2 3.89312 1.094680 0.977960 4.8945 75.21 -0.2742 0.0302 0.3044 1226.4788 0.148651 -401.967266 -401.959194 -401.958249 -402.000362 30.493 -1812.851538 -1823.784627 -1833.859912 -1690.742052 36150 gdb_36151 N#CCC12CN1CCC2 3.78498 1.087020 0.975920 3.6171 78.72 -0.2469 0.0334 0.2803 1242.8757 0.161305 -382.076716 -382.068632 -382.067688 -382.109737 31.016 -1869.261460 -1881.075572 -1891.744480 -1740.367346 36151 gdb_36152 N#CCC12COCC1N2 3.91090 1.105480 0.986720 4.4178 71.86 -0.2644 0.0285 0.2929 1192.5001 0.137801 -418.000299 -417.992465 -417.991521 -418.033213 29.265 -1684.975872 -1695.169128 -1704.652044 -1569.129553 36152 gdb_36153 N#CCC12COCC1O2 4.01152 1.107880 0.986060 4.9480 68.50 -0.2692 0.0209 0.2901 1179.4496 0.124453 -437.878836 -437.870962 -437.870018 -437.911905 28.842 -1621.027684 -1630.307288 -1639.197208 -1512.016193 36153 gdb_36154 C#CCC12CC3C(C1)C23 4.08029 1.142430 1.113300 0.7872 83.78 -0.2471 0.0520 0.2990 1160.7565 0.159188 -348.670768 -348.662904 -348.661960 -348.703266 31.515 -1912.076399 -1924.029818 -1934.698726 -1783.470312 36154 gdb_36155 C#CCC12CC3C(C1)N23 4.18696 1.159090 1.121690 1.3446 79.96 -0.2452 0.0440 0.2892 1134.6378 0.147810 -364.723006 -364.715255 -364.714311 -364.755525 30.508 -1796.252043 -1807.387190 -1817.463102 -1674.036507 36155 gdb_36156 C#CCC12CC3C(O1)C23 4.24754 1.181680 1.149430 1.9795 76.52 -0.2316 0.0454 0.2769 1107.0237 0.134729 -384.585756 -384.578095 -384.577151 -384.618131 30.217 -1722.397371 -1732.700441 -1742.183357 -1606.829038 36156 gdb_36157 C#CCC12CC3C1N3C2 4.19290 1.139770 1.115780 1.5652 79.83 -0.2364 0.0452 0.2815 1140.7525 0.147564 -364.708523 -364.700777 -364.699833 -364.740998 30.569 -1787.163830 -1798.302115 -1808.378027 -1664.920684 36157 gdb_36158 N#CCC12CC3C(C1)C23 4.12166 1.143450 1.110790 4.1474 78.77 -0.2605 0.0311 0.2916 1135.4944 0.149006 -364.779395 -364.771909 -364.770964 -364.811740 29.388 -1831.636648 -1842.938085 -1853.013369 -1709.311926 36158 gdb_36159 N#CCC12CC3C(C1)N23 4.22591 1.159550 1.118850 2.8996 74.99 -0.2590 0.0230 0.2820 1109.8403 0.137584 -380.830786 -380.823408 -380.822463 -380.863155 28.405 -1715.280791 -1725.760819 -1735.243108 -1599.348504 36159 gdb_36160 N#CCC12CC3C(O1)C23 4.29425 1.184660 1.148570 5.1120 71.52 -0.2466 0.0238 0.2704 1080.9494 0.124502 -400.693228 -400.685941 -400.684997 -400.725467 28.099 -1641.232847 -1650.881425 -1659.771345 -1531.956547 36160 gdb_36161 N#CCC12CC3C1N3C2 4.23918 1.140100 1.112150 3.3540 74.96 -0.2500 0.0238 0.2738 1116.1523 0.137341 -380.816278 -380.808905 -380.807961 -380.848601 28.462 -1706.176891 -1716.660056 -1726.142972 -1590.215738 36161 gdb_36162 C#CCC12CC3C1CC23 3.56434 1.218790 1.113750 0.5798 85.20 -0.2573 0.0559 0.3132 1156.7016 0.158789 -348.646583 -348.638718 -348.637774 -348.679183 31.292 -1896.900094 -1908.852885 -1919.521793 -1768.358013 36162 gdb_36163 C#CCC12CC3C1CN23 3.70076 1.246860 1.139020 1.9695 81.73 -0.2310 0.0525 0.2835 1121.5118 0.146973 -364.678062 -364.670298 -364.669354 -364.710543 30.601 -1768.049278 -1779.176268 -1789.252180 -1645.809897 36163 gdb_36164 C#CCC12CC3C1OC23 3.64851 1.219050 1.108340 1.6457 77.25 -0.2343 0.0506 0.2849 1123.6504 0.134479 -384.559556 -384.551859 -384.550915 -384.592075 30.070 -1705.956635 -1716.237115 -1725.720031 -1590.478664 36164 gdb_36165 C#CCC12CN3C1CC23 3.69261 1.204390 1.109520 1.5475 81.40 -0.2291 0.0495 0.2786 1142.8529 0.147013 -364.677840 -364.670044 -364.669100 -364.710466 30.602 -1767.909971 -1779.016880 -1789.092792 -1645.761579 36165 gdb_36166 C#CCC12NC3C1NC23 3.70276 1.235340 1.134050 1.4140 77.63 -0.2271 0.0486 0.2757 1108.6281 0.135959 -380.716048 -380.708413 -380.707469 -380.748491 29.884 -1643.281664 -1653.600422 -1663.083338 -1527.395812 36166 gdb_36167 C#CCC12NC3C1OC23 3.74679 1.226330 1.127430 1.0066 73.52 -0.2395 0.0423 0.2818 1096.4678 0.122871 -400.592690 -400.585097 -400.584153 -400.625161 29.413 -1578.144347 -1587.600908 -1596.490828 -1469.013629 36167 gdb_36168 C#CCC12OC3C1CC23 3.69357 1.231480 1.144810 1.9703 77.41 -0.2335 0.0494 0.2829 1112.3624 0.134326 -384.560792 -384.553079 -384.552135 -384.593329 30.164 -1706.732236 -1717.002676 -1726.485592 -1591.265560 36168 gdb_36169 C#CCC12OC3C1NC23 3.75594 1.233140 1.140990 1.6059 73.89 -0.2398 0.0465 0.2863 1094.6566 0.122761 -400.592836 -400.585234 -400.584290 -400.625291 29.477 -1578.235963 -1587.686876 -1596.576796 -1469.095205 36169 gdb_36170 C#CCC12OC3C1OC23 3.80443 1.222670 1.133560 0.3355 69.93 -0.2475 0.0394 0.2869 1083.2100 0.109637 -420.468620 -420.461065 -420.460121 -420.501099 28.987 -1512.560244 -1521.152097 -1529.449021 -1410.172110 36170 gdb_36171 N#CCC12CC3C1CC23 3.58413 1.222440 1.114660 3.9471 80.21 -0.3007 0.0356 0.3362 1129.9143 0.148639 -364.755364 -364.747885 -364.746941 -364.787787 29.145 -1816.556979 -1827.862808 -1837.938720 -1694.281203 36171 gdb_36172 N#CCC12CC3C1CN23 3.72469 1.252160 1.140990 5.1086 76.72 -0.2449 0.0316 0.2764 1094.2359 0.136790 -380.785895 -380.778512 -380.777568 -380.818204 28.474 -1687.111285 -1697.588175 -1707.071091 -1571.141346 36172 gdb_36173 N#CCC12CC3C1OC23 3.67295 1.222150 1.107970 3.5076 72.39 -0.2495 0.0297 0.2792 1097.4132 0.124277 -400.667675 -400.660360 -400.659416 -400.700013 27.940 -1625.198109 -1634.829117 -1643.719037 -1515.983933 36173 gdb_36174 N#CCC12CN3C1CC23 3.71713 1.205210 1.108030 3.5405 76.59 -0.2452 0.0287 0.2739 1117.7025 0.136812 -380.785821 -380.778405 -380.777461 -380.818268 28.484 -1687.064849 -1697.521032 -1707.003948 -1571.181507 36174 gdb_36175 N#CCC12NC3C1CC23 3.66605 1.233700 1.136490 3.7100 76.31 -0.2401 0.0287 0.2688 1101.7989 0.137236 -380.790666 -380.783304 -380.782360 -380.822993 28.455 -1690.105130 -1700.595198 -1710.078114 -1574.146487 36175 gdb_36176 N#CCC12NC3C1NC23 3.71776 1.239250 1.134620 3.8216 72.72 -0.2405 0.0277 0.2682 1082.5009 0.125758 -396.824009 -396.816760 -396.815816 -396.856255 27.754 -1562.423991 -1572.095788 -1580.985708 -1452.791894 36176 gdb_36177 N#CCC12NC3C1OC23 3.76935 1.228320 1.126420 2.5669 68.69 -0.2542 0.0210 0.2752 1071.3265 0.112626 -416.699939 -416.692726 -416.691781 -416.732225 27.304 -1496.839888 -1505.645722 -1513.942019 -1393.970455 36177 gdb_36178 N#CCC12OC3C1CC23 3.40162 1.419440 1.148390 2.4533 71.74 -0.2485 0.0232 0.2717 1042.2468 0.124215 -400.668745 -400.661434 -400.660489 -400.701102 28.014 -1625.869544 -1635.503062 -1644.392355 -1516.667290 36178 gdb_36179 N#CCC12OC3C1NC23 3.78195 1.237790 1.142820 4.7785 68.97 -0.2541 0.0256 0.2797 1067.5567 0.112543 -416.700097 -416.692878 -416.691933 -416.732361 27.360 -1496.939035 -1505.741103 -1514.037400 -1394.055797 36179 gdb_36180 N#CCC12OC3C1OC23 3.83946 1.225220 1.133880 3.6850 65.09 -0.2641 0.0183 0.2825 1057.0449 0.099389 -436.575162 -436.567987 -436.567043 -436.607454 26.885 -1430.812136 -1438.753263 -1446.457191 -1334.684033 36180 gdb_36181 C#CCC12CC3CC1C23 3.79682 1.120070 1.103470 0.8232 84.14 -0.2450 0.0556 0.3006 1187.0540 0.159286 -348.669784 -348.661903 -348.660958 -348.702378 31.424 -1911.458930 -1923.401681 -1934.069962 -1782.913084 36181 gdb_36182 C#CCC12CC3CC1N23 4.53635 1.144710 1.045650 1.8575 80.45 -0.2422 0.0531 0.2954 1171.1166 0.147829 -364.721274 -364.713500 -364.712556 -364.753771 30.498 -1795.165197 -1806.285912 -1816.361824 -1672.935856 36182 gdb_36183 C#CCC12CC3CN1C23 3.86306 1.155300 1.135990 1.9154 80.40 -0.2380 0.0536 0.2917 1147.0842 0.147600 -364.709443 -364.701678 -364.700733 -364.742029 30.544 -1787.741138 -1798.867500 -1808.942785 -1665.567646 36183 gdb_36184 C#CCC12CC3OC1C23 3.91505 1.131090 1.106150 1.9018 76.52 -0.2300 0.0497 0.2797 1145.0444 0.134913 -384.581736 -384.574047 -384.573103 -384.614309 30.075 -1719.874785 -1730.160285 -1739.643201 -1604.430699 36184 gdb_36185 C#CCC12CN3CC1C23 3.95172 1.118230 1.100780 1.3684 80.24 -0.2244 0.0496 0.2741 1166.9926 0.147645 -364.696317 -364.688557 -364.687613 -364.728882 30.536 -1779.504455 -1790.633955 -1800.709867 -1657.317785 36185 gdb_36186 C#CCC12OC3CC1C23 4.20938 1.211040 1.075690 1.3485 76.34 -0.2315 0.0462 0.2777 1128.5599 0.134986 -384.586219 -384.578571 -384.577626 -384.618608 30.041 -1722.687908 -1732.999135 -1742.481424 -1607.128360 36186 gdb_36187 N#CCC12CC3CC1C23 3.83594 1.119300 1.105540 4.1771 79.22 -0.2618 0.0355 0.2973 1160.3141 0.149080 -364.778719 -364.771205 -364.770260 -364.811224 29.303 -1831.212452 -1842.496318 -1852.571603 -1708.988131 36187 gdb_36188 N#CCC12CC3CC1N23 4.56978 1.149560 1.051500 4.6980 75.44 -0.2575 0.0329 0.2904 1141.0428 0.137629 -380.829388 -380.821993 -380.821049 -380.861700 28.379 -1714.403534 -1724.872894 -1734.355810 -1598.435478 36188 gdb_36189 N#CCC12CC3CN1C23 3.90090 1.155130 1.141170 4.7475 75.50 -0.2530 0.0331 0.2861 1119.6656 0.137417 -380.817883 -380.810498 -380.809554 -380.850306 28.414 -1707.184043 -1717.659678 -1727.142594 -1591.285640 36189 gdb_36190 N#CCC12CC3OC1C23 3.96921 1.125100 1.106220 4.6557 71.66 -0.2437 0.0288 0.2725 1120.8042 0.124719 -400.689613 -400.682313 -400.681369 -400.721984 27.945 -1638.964402 -1648.604822 -1657.494742 -1529.770933 36190 gdb_36191 N#CCC12CN3CC1C23 3.99762 1.116330 1.100950 3.1208 75.46 -0.2376 0.0290 0.2666 1141.2311 0.137379 -380.804450 -380.797048 -380.796104 -380.836926 28.449 -1698.754714 -1709.219682 -1718.702598 -1582.889570 36191 gdb_36192 N#CCC12OC3CC1C23 3.92904 1.175800 1.147170 4.9544 71.86 -0.2470 0.0292 0.2762 1098.9825 0.124672 -400.692640 -400.685337 -400.684393 -400.724991 27.982 -1640.863871 -1650.502410 -1659.392330 -1531.657853 36192 gdb_36193 C#CCC12CCC1CC2 3.19228 1.160570 1.023630 0.6731 87.41 -0.2527 0.0513 0.3039 1254.3118 0.182019 -349.899137 -349.890209 -349.889265 -349.933837 34.194 -2055.037382 -2068.100237 -2079.955137 -1914.442108 36193 gdb_36194 C#CCC12CCC1CO2 3.33698 1.197680 1.057340 2.0690 80.61 -0.2407 0.0462 0.2869 1196.7215 0.158147 -385.823839 -385.815259 -385.814315 -385.857485 32.607 -1871.453976 -1882.957471 -1893.626379 -1743.312246 36194 gdb_36195 C#CCC12CCC1OC2 3.34547 1.159960 1.028330 1.4475 80.13 -0.2425 0.0439 0.2864 1211.2645 0.158299 -385.821223 -385.812641 -385.811697 -385.855004 32.466 -1869.812413 -1881.314653 -1891.983561 -1741.755396 36195 gdb_36196 C#CCC12COC1CN2 3.41676 1.186340 1.050960 0.4712 76.86 -0.2254 0.0413 0.2667 1176.5527 0.147065 -401.862347 -401.853968 -401.853024 -401.895728 31.746 -1747.013921 -1757.754365 -1767.830277 -1625.083275 36196 gdb_36197 C#CCC12COC1CO2 3.48199 1.199860 1.061770 1.3968 73.38 -0.2497 0.0359 0.2856 1154.0192 0.134312 -421.742814 -421.734539 -421.733595 -421.776188 30.890 -1684.276827 -1694.193979 -1703.676895 -1569.079352 36197 gdb_36198 N#CCC12CCC1CC2 3.20878 1.161730 1.022160 4.0624 82.33 -0.2802 0.0312 0.3114 1228.6224 0.171847 -366.008160 -365.999595 -365.998651 -366.042920 32.065 -1974.846124 -1987.247584 -1998.509488 -1840.665875 36198 gdb_36199 N#CCC12CCC1CO2 3.36010 1.199330 1.055960 5.2996 75.55 -0.2579 0.0255 0.2833 1171.1468 0.147978 -401.931946 -401.923748 -401.922804 -401.965425 30.483 -1790.687920 -1801.541943 -1811.617855 -1668.818770 36199 gdb_36200 N#CCC12CCC1OC2 3.36585 1.159130 1.024920 3.1344 75.19 -0.2559 0.0227 0.2786 1187.0424 0.148071 -401.929052 -401.920835 -401.919891 -401.962697 30.373 -1788.871909 -1799.714010 -1809.789922 -1667.106925 36200 gdb_36201 N#CCC12CCN1CC2 3.33062 1.186140 1.045200 3.3261 78.55 -0.2275 0.0273 0.2548 1190.5198 0.160379 -382.044703 -382.036399 -382.035455 -382.078542 31.081 -1849.173014 -1860.849074 -1871.517982 -1720.792203 36201 gdb_36202 N#CCC12CNC1CN2 3.37293 1.186760 1.044030 4.1759 75.63 -0.2348 0.0270 0.2618 1171.9437 0.149214 -398.087957 -398.079705 -398.078761 -398.121531 30.796 -1727.711117 -1738.530627 -1748.606539 -1605.541390 36202 gdb_36203 N#CCC12CNC1CO2 3.44406 1.200810 1.055110 5.3486 72.19 -0.2398 0.0212 0.2610 1149.0013 0.136562 -417.968008 -417.959933 -417.958989 -418.001333 29.884 -1664.712979 -1674.755005 -1684.237921 -1549.124566 36203 gdb_36204 N#CCC12COC1CN2 3.44147 1.186100 1.047930 3.0254 71.93 -0.2397 0.0203 0.2601 1152.1618 0.136801 -417.970338 -417.962319 -417.961375 -418.003601 29.667 -1666.175074 -1676.252242 -1685.735158 -1550.547756 36204 gdb_36205 N#CCC12COC1CO2 3.51111 1.198620 1.058220 4.1799 68.45 -0.2641 0.0144 0.2784 1130.1982 0.124063 -437.849615 -437.841713 -437.840769 -437.882828 28.809 -1602.691244 -1611.953277 -1620.843197 -1493.770114 36205 gdb_36206 C#CCC1=CC2CC1C2 3.78805 1.099820 1.017480 0.5292 86.18 -0.2209 0.0137 0.2346 1235.3335 0.159759 -348.688397 -348.680465 -348.679521 -348.721299 31.433 -1923.138755 -1935.049503 -1945.718411 -1794.786182 36206 gdb_36207 C#CCC1=CC2CC1O2 3.86344 1.118790 1.025310 1.5144 78.05 -0.2314 -0.0009 0.2305 1188.9225 0.135488 -384.603912 -384.596134 -384.595190 -384.636821 30.139 -1733.790424 -1744.020076 -1753.502992 -1618.557182 36207 gdb_36208 N#CCC1=CC2CC1C2 3.85333 1.091720 1.016110 3.8990 81.19 -0.2369 -0.0040 0.2330 1211.8090 0.149568 -364.796947 -364.789393 -364.788449 -364.829706 29.303 -1842.650686 -1853.909452 -1863.985364 -1720.585752 36208 gdb_36209 N#CCC1=CC2CC1O2 3.94329 1.105890 1.021700 2.8595 73.15 -0.2468 -0.0189 0.2279 1167.9801 0.125252 -400.711482 -400.704078 -400.703134 -400.744248 28.031 -1652.687396 -1662.262556 -1671.152476 -1543.741793 36209 gdb_36210 C#CCC1=CC2CC2C1 4.63271 0.950450 0.874420 0.5428 86.93 -0.2244 0.0176 0.2420 1358.1768 0.159318 -348.721195 -348.712911 -348.711966 -348.754373 32.372 -1943.719795 -1955.409660 -1966.077941 -1815.540414 36210 gdb_36211 C#CCC1=CC2NC2C1 4.70635 0.955580 0.875920 1.3192 83.31 -0.2301 0.0109 0.2409 1333.0635 0.147901 -364.760081 -364.751940 -364.750996 -364.793181 31.563 -1819.516939 -1830.407357 -1840.483269 -1697.665986 36211 gdb_36212 C#CCC1=CC2OC2C1 4.73865 0.959290 0.877580 1.4472 78.95 -0.2436 -0.0022 0.2414 1309.1415 0.135089 -384.643691 -384.635641 -384.634697 -384.676764 30.824 -1758.752105 -1768.811074 -1778.293990 -1643.621774 36212 gdb_36213 C#CCC1=NC2CC2O1 3.91098 1.115920 1.036240 1.3210 73.99 -0.2447 0.0106 0.2553 1181.9166 0.123976 -400.710351 -400.702522 -400.701578 -400.743412 29.677 -1651.977683 -1661.286152 -1670.176072 -1543.217196 36213 gdb_36214 N#CCC1=CC2CC2C1 4.69084 0.949280 0.875160 3.9363 81.85 -0.2394 0.0002 0.2396 1329.4166 0.149109 -364.829889 -364.821984 -364.821040 -364.862898 30.245 -1863.322087 -1874.360598 -1884.436510 -1741.414031 36214 gdb_36215 N#CCC1=CC2CN2C1 4.77837 0.963680 0.887680 4.4597 78.35 -0.2314 -0.0097 0.2217 1295.4575 0.137353 -380.863942 -380.856175 -380.855230 -380.896913 29.289 -1736.086480 -1746.322406 -1755.804695 -1620.531952 36215 gdb_36216 N#CCC1=CC2NC2C1 4.76673 0.954800 0.876890 3.6442 78.21 -0.2436 -0.0062 0.2373 1303.9851 0.137677 -380.868636 -380.860872 -380.859928 -380.901567 29.439 -1739.032007 -1749.269816 -1758.752732 -1623.452379 36216 gdb_36217 N#CCC1=CC2OC2C1 4.80142 0.958230 0.878200 2.3055 73.92 -0.2595 -0.0194 0.2401 1280.5352 0.124850 -400.751520 -400.743846 -400.742902 -400.784420 28.711 -1677.811601 -1687.217334 -1696.107254 -1568.950085 36217 gdb_36218 N#CCC1=NC2CC2N1 4.06449 1.099420 0.989220 2.5136 73.06 -0.2262 0.0010 0.2272 1190.1969 0.126010 -396.939828 -396.932109 -396.931165 -396.972870 29.054 -1635.101456 -1644.478323 -1653.368243 -1525.968856 36218 gdb_36219 N#CCC1=NC2CC2O1 3.98523 1.113040 1.036420 3.8424 69.26 -0.2593 -0.0086 0.2507 1156.2074 0.113723 -416.816974 -416.809534 -416.808590 -416.849807 27.577 -1570.280404 -1578.943793 -1587.240717 -1467.754219 36219 gdb_36220 C#CCC1=CCC2CC12 3.47778 1.071320 0.957170 0.5634 86.72 -0.2254 0.0192 0.2446 1290.9650 0.159352 -348.721306 -348.713019 -348.712075 -348.754496 32.352 -1943.789449 -1955.477431 -1966.146339 -1815.617598 36220 gdb_36221 C#CCC1=CCC2NC12 3.55894 1.076000 0.956990 1.1368 83.26 -0.2317 0.0131 0.2449 1269.6817 0.147959 -364.760057 -364.751906 -364.750962 -364.793162 31.532 -1819.501879 -1830.386022 -1840.461934 -1697.654063 36221 gdb_36222 C#CCC1=CCC2OC12 3.62325 1.076000 0.961470 1.5958 79.13 -0.2424 0.0003 0.2427 1249.5798 0.135131 -384.643215 -384.635150 -384.634206 -384.676306 30.804 -1758.453410 -1768.502967 -1777.985883 -1643.334374 36222 gdb_36223 N#CCC1=CCC2CC12 3.52205 1.070300 0.954990 3.9471 81.63 -0.2404 0.0016 0.2420 1264.7018 0.149132 -364.829941 -364.822030 -364.821086 -364.862983 30.230 -1863.354718 -1874.389463 -1884.465375 -1741.467369 36223 gdb_36224 N#CCC1=CCC2NC12 3.60817 1.074780 0.954910 3.1105 78.17 -0.2454 -0.0041 0.2413 1243.3441 0.137730 -380.868639 -380.860861 -380.859917 -380.901603 29.410 -1739.033889 -1749.262914 -1758.745830 -1623.474970 36224 gdb_36225 N#CCC1=CCC2OC12 3.68132 1.070900 0.958150 3.4636 74.08 -0.2588 -0.0170 0.2418 1225.2559 0.124861 -400.751050 -400.743352 -400.742408 -400.784023 28.704 -1677.516672 -1686.907344 -1695.797264 -1568.700964 36225 gdb_36226 N#CCC1=CCN2CC12 3.68179 1.071900 0.962500 4.4116 78.10 -0.2321 -0.0086 0.2235 1237.9475 0.137351 -380.863823 -380.856047 -380.855103 -380.896834 29.285 -1736.011806 -1746.242085 -1755.725001 -1620.482379 36226 gdb_36227 N#CCC1=NCC2CN12 3.56222 1.264720 1.045030 3.5429 72.94 -0.2562 -0.0169 0.2392 1126.1513 0.126036 -396.928279 -396.920633 -396.919689 -396.961239 28.286 -1627.854355 -1637.277030 -1646.166950 -1518.670299 36227 gdb_36228 C#CCC1=CCCCC1 3.47200 0.970400 0.845150 0.7361 90.79 -0.2353 0.0239 0.2592 1431.6043 0.183188 -349.947826 -349.938900 -349.937956 -349.981716 34.462 -2085.590167 -2098.654277 -2110.509177 -1944.486611 36228 gdb_36229 C#CCC1=CCCOC1 3.64424 0.990650 0.860880 1.5027 83.95 -0.2439 0.0161 0.2600 1372.4164 0.159088 -385.862579 -385.853869 -385.852924 -385.896384 32.924 -1895.763675 -1907.185594 -1917.853874 -1767.721718 36229 gdb_36230 C#CCC1=CCOCC1 3.68765 0.974620 0.853580 0.7957 83.69 -0.2426 0.0163 0.2590 1374.3771 0.159077 -385.863248 -385.854548 -385.853604 -385.897035 32.897 -1896.183478 -1907.611672 -1918.280580 -1768.130227 36230 gdb_36231 C#CCC1=NCCCO1 4.03023 1.017550 0.840510 2.4953 79.00 -0.2436 0.0278 0.2714 1358.4780 0.147686 -401.933149 -401.924505 -401.923561 -401.967090 32.044 -1791.442814 -1802.016968 -1812.092880 -1669.863572 36231 gdb_36232 C1CCC(=CC1)CC#N 3.50660 0.971010 0.845640 4.0823 85.67 -0.2517 0.0064 0.2581 1402.4379 0.172991 -366.056898 -366.048345 -366.047401 -366.090644 32.338 -2005.429658 -2017.838648 -2029.100552 -1870.613114 36232 gdb_36233 C1COCC(=C1)CC#N 3.68538 0.988780 0.860670 4.6720 78.88 -0.2592 -0.0017 0.2575 1344.9567 0.148843 -401.970597 -401.962256 -401.961312 -402.004248 30.822 -1814.941771 -1825.706060 -1835.781972 -1693.180552 36233 gdb_36234 C1COCC=C1CC#N 3.72775 0.974830 0.854400 2.9881 78.65 -0.2578 -0.0016 0.2562 1345.3202 0.148859 -401.971659 -401.963336 -401.962392 -402.005280 30.781 -1815.608185 -1826.383770 -1836.459682 -1693.828141 36234 gdb_36235 C1CN=C(OC1)CC#N 4.04212 1.024460 0.845700 5.8758 74.06 -0.2598 0.0114 0.2712 1323.6598 0.137482 -418.041456 -418.033191 -418.032247 -418.075206 29.956 -1710.802260 -1720.725059 -1730.207975 -1595.480538 36235 gdb_36236 C#CCC1C2C3C1CN23 4.60969 1.072050 0.974370 1.1467 80.11 -0.2396 0.0508 0.2904 1219.5117 0.147886 -364.704960 -364.697320 -364.696376 -364.737314 30.121 -1784.928015 -1796.132816 -1806.208728 -1662.608941 36236 gdb_36237 C#CCC1C2C3CC1C23 4.17865 1.103410 1.040380 0.9616 83.72 -0.2445 0.0583 0.3028 1202.1620 0.159522 -348.667375 -348.659578 -348.658634 -348.700140 31.101 -1909.947261 -1921.942723 -1932.611631 -1781.508719 36237 gdb_36238 C#CCC1C2C3CC1N23 4.28770 1.100290 1.036700 1.4604 79.69 -0.2432 0.0500 0.2933 1186.2960 0.148252 -364.716565 -364.708884 -364.707940 -364.749275 30.040 -1792.210257 -1803.389330 -1813.465242 -1670.114576 36238 gdb_36239 C#CCC1C2C3CN1C23 4.30183 1.146400 1.075010 2.1359 80.31 -0.2259 0.0540 0.2799 1156.3377 0.147769 -364.693549 -364.685891 -364.684946 -364.726127 30.277 -1777.767510 -1788.961016 -1799.036300 -1655.588998 36239 gdb_36240 C#CCC1C2C3OC1C23 4.47646 1.100850 1.052220 2.0778 76.32 -0.2369 0.0547 0.2916 1163.9038 0.135258 -384.582535 -384.574983 -384.574039 -384.614975 29.671 -1720.376164 -1730.747633 -1740.230549 -1604.848620 36240 gdb_36241 C#CCC1C2CC3C2N13 4.35098 1.091600 1.028760 2.2422 80.64 -0.2399 0.0570 0.2969 1197.9083 0.147786 -364.705417 -364.697730 -364.696786 -364.738007 30.242 -1785.214787 -1796.390095 -1806.466007 -1663.043805 36241 gdb_36242 C#CCN1C2C3CC1C23 4.27241 1.185210 1.106950 1.1926 80.56 -0.2137 0.0459 0.2596 1131.7373 0.147395 -364.696534 -364.688900 -364.687956 -364.729038 30.328 -1779.640624 -1790.849190 -1800.925102 -1657.415676 36242 gdb_36243 N#CCC1C2C3C1CN23 4.65590 1.071970 0.976800 2.5096 75.14 -0.2526 0.0301 0.2827 1190.5365 0.137684 -380.813264 -380.806006 -380.805062 -380.845438 27.994 -1704.285579 -1714.840907 -1724.323823 -1588.230927 36243 gdb_36244 N#CCC1C2C3CC1C23 4.21253 1.103600 1.040990 4.2698 78.71 -0.2624 0.0379 0.3003 1174.8476 0.149446 -364.776579 -364.769195 -364.768251 -364.809064 28.912 -1829.869582 -1841.235025 -1851.310937 -1707.632712 36244 gdb_36245 N#CCC1C2C3CC1N23 4.32654 1.099020 1.035910 3.6117 74.78 -0.2582 0.0290 0.2871 1160.0602 0.138063 -380.824684 -380.817394 -380.816450 -380.857169 27.915 -1711.451731 -1721.986980 -1731.469896 -1595.592235 36245 gdb_36246 N#CCC1C2C3CN1C23 4.36130 1.138740 1.070480 5.5102 75.33 -0.2405 0.0328 0.2733 1134.1214 0.137637 -380.801780 -380.794528 -380.793584 -380.834103 28.118 -1697.079265 -1707.638359 -1717.121275 -1581.118112 36246 gdb_36247 N#CCC1C2C3OC1C23 4.53514 1.096860 1.049990 4.9363 71.32 -0.2508 0.0343 0.2850 1138.5409 0.125040 -400.691636 -400.684466 -400.683522 -400.723915 27.534 -1640.233852 -1649.955849 -1658.845769 -1530.982653 36247 gdb_36248 N#CCC1C2CC3C2N13 4.37454 1.092540 1.031840 5.6017 75.52 -0.2543 0.0361 0.2905 1168.7317 0.137592 -380.813870 -380.806569 -380.805625 -380.846274 28.104 -1704.665849 -1715.194195 -1724.677111 -1588.755524 36248 gdb_36249 N#CCN1C2C3CC1C23 4.35248 1.168880 1.098460 4.4628 75.61 -0.2322 0.0244 0.2567 1113.9197 0.137216 -380.804324 -380.797083 -380.796139 -380.836661 28.185 -1698.675648 -1709.241645 -1718.724561 -1582.723280 36249 gdb_36250 C#CCC1C2C3CC2C13 5.17732 0.958600 0.928980 0.7513 85.60 -0.2555 0.0583 0.3138 1308.6041 0.159057 -348.642499 -348.634723 -348.633779 -348.675125 30.840 -1894.337347 -1906.345987 -1917.014895 -1765.811581 36250 gdb_36251 C#CCC1C2C3CC2N13 5.55204 0.965000 0.940010 1.4400 82.05 -0.2343 0.0522 0.2865 1279.3395 0.147316 -364.675488 -364.667809 -364.666865 -364.708044 30.128 -1766.434070 -1777.614398 -1787.690310 -1644.241752 36251 gdb_36252 C#CCC1C2C3CN2C13 5.29046 0.971350 0.940540 1.6237 81.83 -0.2335 0.0525 0.2860 1278.2031 0.147346 -364.672832 -364.665157 -364.664212 -364.705392 30.059 -1764.767406 -1775.950244 -1786.025528 -1642.577599 36252 gdb_36253 C#CCC1C2C3OC2C13 5.36741 0.956470 0.923730 1.5066 77.10 -0.2350 0.0474 0.2824 1266.8072 0.134638 -384.553758 -384.546161 -384.545217 -384.586299 29.664 -1702.318338 -1712.661569 -1722.144485 -1586.854172 36253 gdb_36254 C#CCN1C2C3CC2C13 5.26600 1.014690 0.980950 1.4661 82.32 -0.2195 0.0464 0.2659 1241.6936 0.146879 -364.668382 -364.660739 -364.659795 -364.700809 30.217 -1761.974991 -1773.177909 -1783.253821 -1639.701725 36254 gdb_36255 C#CCN1C2C3NC2C13 5.41050 1.010870 0.976240 1.1078 78.15 -0.2229 0.0383 0.2611 1220.6480 0.135378 -380.700440 -380.692915 -380.691971 -380.732802 29.521 -1633.487503 -1643.875287 -1653.358203 -1517.550823 36255 gdb_36256 C#CCN1C2C3OC2C13 5.46901 1.011690 0.974570 1.1444 73.99 -0.2329 0.0320 0.2649 1201.5085 0.122230 -400.576986 -400.569516 -400.568572 -400.609320 29.074 -1568.289946 -1577.823690 -1586.713610 -1459.073259 36256 gdb_36257 N#CCC1C2C3CC2C13 5.24953 0.955980 0.929030 4.1376 80.51 -0.3000 0.0378 0.3378 1280.5198 0.148910 -364.751647 -364.744258 -364.743314 -364.784086 28.692 -1814.224528 -1825.586833 -1835.662745 -1691.958792 36257 gdb_36258 N#CCC1C2C3CC2N13 5.32981 0.986230 0.954940 5.5029 77.17 -0.2466 0.0339 0.2805 1239.0649 0.137034 -380.782416 -380.775117 -380.774172 -380.814757 28.040 -1684.928181 -1695.457782 -1704.940070 -1568.978323 36258 gdb_36259 N#CCC1C2C3CN2C13 5.37259 0.967520 0.939700 4.1154 76.82 -0.2457 0.0315 0.2772 1251.3152 0.137140 -380.780980 -380.773685 -380.772741 -380.813360 27.942 -1684.027078 -1694.559189 -1704.042105 -1568.101693 36259 gdb_36260 N#CCC1C2C3OC2C13 5.44266 0.953770 0.923480 3.0887 72.12 -0.2472 0.0269 0.2741 1239.0973 0.124433 -400.661946 -400.654731 -400.653787 -400.694302 27.539 -1621.603110 -1631.296869 -1640.186789 -1512.400229 36260 gdb_36261 N#CCN1C2C3CC2C13 5.40104 1.005800 0.976910 4.6378 77.23 -0.2387 0.0252 0.2639 1218.6379 0.136653 -380.776411 -380.769146 -380.768202 -380.808678 28.101 -1681.159989 -1691.710926 -1701.193842 -1565.163696 36261 gdb_36262 N#CCN1C2C3NC2C13 5.54101 1.003260 0.972930 3.1516 73.14 -0.2395 0.0174 0.2570 1196.8198 0.125119 -396.807958 -396.800806 -396.799862 -396.840161 27.424 -1552.351844 -1562.084509 -1570.974429 -1442.692764 36262 gdb_36263 N#CCN1C2C3OC2C13 5.61983 1.001800 0.969560 3.2976 69.01 -0.2525 0.0109 0.2635 1179.3546 0.111948 -416.683872 -416.676770 -416.675826 -416.716056 26.987 -1486.757701 -1495.633189 -1503.930113 -1383.824262 36263 gdb_36264 C#CCC1C2C3CC3C12 4.45975 0.960140 0.895580 1.0509 84.95 -0.2104 0.0564 0.2667 1336.3544 0.158695 -348.633101 -348.624930 -348.623985 -348.666245 32.415 -1888.440017 -1900.200791 -1910.869071 -1760.239301 36264 gdb_36265 C#CCC1C2C3CC3N12 4.55681 0.988370 0.918640 1.6973 81.39 -0.2207 0.0459 0.2666 1293.4641 0.146833 -364.670282 -364.662228 -364.661284 -364.703320 31.583 -1763.167258 -1774.112270 -1784.188182 -1641.277400 36265 gdb_36266 C#CCC1C2C3CN3C12 4.64555 0.963070 0.904100 1.0181 81.52 -0.2246 0.0482 0.2728 1306.7163 0.147056 -364.671446 -364.663424 -364.662480 -364.704395 31.422 -1763.897679 -1774.862771 -1784.938683 -1641.951972 36266 gdb_36267 C#CCC1C2C3NC3C12 4.52095 0.991690 0.923340 2.6819 81.32 -0.2123 0.0598 0.2721 1288.2101 0.146829 -364.676713 -364.668624 -364.667680 -364.710426 31.698 -1767.202768 -1778.125818 -1788.201730 -1645.736479 36267 gdb_36268 C#CCC1C2C3OC3C12 4.56291 1.010800 0.940990 2.3135 77.11 -0.2345 0.0457 0.2802 1252.8881 0.134161 -384.562756 -384.554788 -384.553844 -384.596339 30.867 -1707.964664 -1718.075089 -1727.558005 -1593.154362 36268 gdb_36269 C#CCN1C2C3CC3C12 4.66485 0.992340 0.930910 1.5574 82.26 -0.2183 0.0482 0.2666 1286.0434 0.146279 -364.665347 -364.657268 -364.656324 -364.698259 31.792 -1760.070501 -1770.999825 -1781.075737 -1638.101577 36269 gdb_36270 C#CCN1C2C3NC3C12 4.71041 1.026690 0.960420 3.0465 78.61 -0.2121 0.0521 0.2642 1238.2692 0.134532 -380.707974 -380.700040 -380.699096 -380.740923 31.016 -1638.215156 -1648.346289 -1657.829205 -1522.646823 36270 gdb_36271 C#CCN1C2C3OC3C12 4.74544 1.045830 0.977850 2.2030 74.48 -0.2287 0.0366 0.2653 1204.5502 0.121886 -400.592985 -400.585173 -400.584229 -400.625888 30.155 -1578.329462 -1587.648598 -1596.538518 -1469.469828 36271 gdb_36272 N#CCC1C2C3CC3C12 4.45373 0.962190 0.897240 4.4807 79.71 -0.2248 0.0374 0.2622 1304.5549 0.148553 -364.742032 -364.734254 -364.733310 -364.774984 30.244 -1808.191029 -1819.309233 -1829.385145 -1686.247205 36272 gdb_36273 N#CCC1C2C3CC3N12 4.55056 0.990690 0.920500 4.6977 76.19 -0.2352 0.0266 0.2619 1262.1394 0.136634 -380.777914 -380.770250 -380.769306 -380.810733 29.450 -1682.103135 -1692.403696 -1701.886612 -1566.453227 36273 gdb_36274 N#CCC1C2C3CN3C12 4.63840 0.965220 0.906200 2.9546 76.36 -0.2387 0.0285 0.2672 1274.9634 0.136864 -380.779562 -380.771929 -380.770985 -380.812303 29.281 -1683.137270 -1693.457283 -1702.940199 -1567.438416 36274 gdb_36275 N#CCC1C2C3NC3C12 4.50970 0.997330 0.927850 6.0325 76.04 -0.2265 0.0436 0.2701 1253.6172 0.136712 -380.787146 -380.779466 -380.778522 -380.820559 29.494 -1687.896299 -1698.186819 -1707.669735 -1572.619130 36275 gdb_36276 N#CCC1C2C3OC3C12 4.55156 1.016880 0.945850 5.1683 71.89 -0.2517 0.0303 0.2820 1218.5820 0.124014 -400.672365 -400.664802 -400.663858 -400.705622 28.691 -1628.141126 -1637.616512 -1646.506432 -1519.503631 36276 gdb_36277 N#CCN1C2C3CC3C12 4.66976 0.995370 0.933920 5.1203 76.91 -0.2346 0.0280 0.2626 1253.7496 0.136109 -380.773524 -380.765841 -380.764896 -380.806206 29.642 -1679.348371 -1689.637008 -1699.119297 -1563.612493 36277 gdb_36278 N#CCN1C2C3NC3C12 4.70841 1.033310 0.966270 6.5862 73.22 -0.2284 0.0363 0.2647 1203.5335 0.124392 -396.817552 -396.810027 -396.809083 -396.850220 28.835 -1558.372166 -1567.870770 -1576.760690 -1449.004877 36278 gdb_36279 N#CCN1C2C3OC3C12 4.74345 1.052510 0.983730 5.5551 69.15 -0.2469 0.0210 0.2679 1170.4532 0.111711 -416.701660 -416.694251 -416.693307 -416.734282 28.000 -1497.919831 -1506.602673 -1514.899597 -1395.261241 36279 gdb_36280 C#CCC1C2CC1C=C2 4.01884 1.065730 1.003540 0.5962 85.20 -0.2259 0.0142 0.2401 1239.2447 0.159809 -348.682288 -348.674467 -348.673523 -348.714836 31.484 -1919.305302 -1931.285704 -1941.954612 -1790.730591 36280 gdb_36281 C#CCC1C2OC1C=C2 4.28555 1.072640 1.009430 1.6919 77.43 -0.2396 -0.0036 0.2361 1199.8530 0.135370 -384.601605 -384.593947 -384.593003 -384.634035 30.196 -1732.342761 -1742.647714 -1752.130630 -1616.808941 36281 gdb_36282 C#CCN1C2CC1C=C2 4.11859 1.123760 1.056190 1.3604 82.10 -0.2149 0.0081 0.2230 1180.3722 0.147381 -364.705866 -364.698155 -364.697211 -364.738218 30.922 -1785.496538 -1796.656786 -1806.732698 -1663.176209 36282 gdb_36283 N#CCC1C2CC1C=C2 4.06750 1.062910 1.004270 3.9884 80.15 -0.2392 0.0022 0.2414 1212.1740 0.149612 -364.791174 -364.783736 -364.782792 -364.823553 29.347 -1839.028076 -1850.359634 -1860.435546 -1716.724689 36283 gdb_36284 N#CCC1C2OC1C=C2 4.34894 1.069230 1.009670 3.8684 72.48 -0.2535 -0.0160 0.2375 1173.0410 0.125154 -400.710156 -400.702886 -400.701942 -400.742392 28.055 -1651.855319 -1661.514565 -1670.404485 -1542.577137 36284 gdb_36285 N#CCN1C2CC1C=C2 4.15118 1.119820 1.055480 4.5556 77.06 -0.2346 -0.0047 0.2298 1155.7719 0.137115 -380.813974 -380.806632 -380.805688 -380.846204 28.819 -1704.731110 -1715.233728 -1724.716644 -1588.711598 36285 gdb_36286 C#CCC1C2CC1CC2 3.75614 1.037130 0.975460 0.7078 87.53 -0.2580 0.0576 0.3156 1302.4362 0.184204 -349.912694 -349.904577 -349.903633 -349.945549 32.622 -2063.544521 -2077.116286 -2088.971186 -1921.791493 36286 gdb_36287 C#CCC1C2CC1OC2 3.94741 1.039290 0.981570 1.1993 80.20 -0.2375 0.0522 0.2898 1255.6357 0.159972 -385.827849 -385.819958 -385.819013 -385.860607 31.202 -1873.970287 -1885.906136 -1896.574416 -1745.271329 36287 gdb_36288 C#CCC1C2CCC1O2 3.59803 1.080190 1.070020 1.4412 79.59 -0.2454 0.0516 0.2970 1211.0459 0.160046 -385.834619 -385.826693 -385.825748 -385.867464 31.248 -1878.218523 -1890.132409 -1900.800690 -1749.574158 36288 gdb_36289 N#CCC1C2CC1CC2 3.79700 1.035410 0.976710 4.0840 82.45 -0.3043 0.0375 0.3418 1274.2175 0.174043 -366.021811 -366.014080 -366.013136 -366.054476 30.485 -1983.412249 -1996.337052 -2007.598956 -1847.917369 36289 gdb_36290 N#CCC1C2CC1OC2 3.99061 1.037890 0.983200 2.9247 75.27 -0.2512 0.0318 0.2830 1227.2579 0.149748 -401.936232 -401.928716 -401.927772 -401.968822 29.095 -1793.377424 -1804.659408 -1814.735320 -1670.950418 36290 gdb_36291 N#CCC1C2CCC1O2 3.63629 1.074740 1.062470 3.6312 74.71 -0.2606 0.0306 0.2912 1188.8371 0.149730 -401.942715 -401.935143 -401.934199 -401.975495 29.183 -1797.445565 -1808.692409 -1818.768321 -1675.137786 36291 gdb_36292 N#CCC1C2CN1CC2 3.91997 1.050220 0.990560 3.4358 78.75 -0.2435 0.0322 0.2758 1243.0526 0.162435 -382.050087 -382.042496 -382.041552 -382.082771 29.630 -1852.551523 -1864.674996 -1875.343904 -1723.445938 36292 gdb_36293 N#CCN1C2CC1CC2 3.84669 1.091590 1.028690 4.5206 79.54 -0.2334 0.0270 0.2604 1215.1601 0.161676 -382.048685 -382.041035 -382.040091 -382.081252 29.960 -1851.671755 -1863.758206 -1874.427114 -1722.492752 36293 gdb_36294 C#CCC1C2CC=CC12 3.53058 1.081860 1.035130 0.9517 85.55 -0.2301 0.0171 0.2472 1236.8359 0.159586 -348.716396 -348.708216 -348.707272 -348.749517 32.051 -1940.708379 -1952.463506 -1963.132414 -1812.493231 36294 gdb_36295 C#CCC1C2OC=NC12 3.77061 1.145840 1.090790 1.1104 73.11 -0.2457 0.0081 0.2538 1135.0522 0.124516 -400.702723 -400.694991 -400.694046 -400.735821 29.174 -1647.191045 -1656.560382 -1665.449674 -1538.453775 36295 gdb_36296 C#CCN1C2CC=CC12 3.53114 1.172270 1.106400 1.7058 82.21 -0.2292 0.0035 0.2327 1161.7088 0.147499 -364.747784 -364.739781 -364.738837 -364.780704 31.203 -1811.800461 -1822.777476 -1832.853388 -1689.836556 36296 gdb_36297 N#CCC1C2C=CCN12 3.40545 1.222300 1.139510 4.4870 76.77 -0.2328 -0.0071 0.2257 1108.9430 0.137513 -380.860363 -380.852776 -380.851831 -380.892890 29.022 -1733.840625 -1744.189503 -1753.671792 -1618.007484 36297 gdb_36298 N#CCC1C2CC=CC12 3.53620 1.086990 1.040040 4.3463 80.44 -0.2436 0.0044 0.2480 1205.7770 0.149442 -364.825884 -364.818107 -364.817162 -364.858786 29.873 -1860.808914 -1871.927745 -1882.003030 -1738.833714 36298 gdb_36299 N#CCC1C2OC=NC12 3.68928 1.183150 1.118390 3.0846 68.07 -0.2629 -0.0054 0.2575 1089.5214 0.114267 -416.810968 -416.803615 -416.802671 -416.844006 27.040 -1566.511585 -1575.229568 -1583.526492 -1464.114039 36299 gdb_36300 N#CCN1C2CC=CC12 3.59222 1.156680 1.098550 4.9563 77.16 -0.2475 -0.0108 0.2367 1142.6276 0.137262 -380.856023 -380.848399 -380.847455 -380.888804 29.078 -1731.117236 -1741.442897 -1750.925813 -1615.443482 36300 gdb_36301 C#CCC1C2CCCC12 3.11377 1.100040 1.037960 0.9026 86.99 -0.2517 0.0599 0.3116 1271.2191 0.183663 -349.921566 -349.912848 -349.911904 -349.955674 33.587 -2069.111781 -2082.306413 -2094.161313 -1928.145022 36301 gdb_36302 C#CCC1C2CCOC12 3.75314 1.012530 0.970630 2.0659 80.81 -0.2404 0.0599 0.3003 1289.7344 0.159408 -385.839217 -385.830806 -385.829862 -385.872846 32.009 -1881.103810 -1892.713354 -1903.382262 -1752.951412 36302 gdb_36303 C#CCC1C2COCC12 3.35424 1.113170 1.062520 1.7522 80.31 -0.2465 0.0602 0.3066 1213.7595 0.159753 -385.844725 -385.836405 -385.835461 -385.878071 31.848 -1884.560129 -1896.226776 -1906.895685 -1756.230146 36303 gdb_36304 C#CCC1C2OCOC12 3.85968 1.054470 1.007800 1.4478 73.42 -0.2477 0.0568 0.3045 1218.0408 0.135285 -421.759614 -421.751476 -421.750532 -421.793212 30.389 -1694.818978 -1704.822099 -1714.305015 -1579.762065 36304 gdb_36305 C#CCN1C2CCCC12 3.15444 1.182190 1.101840 1.6224 83.86 -0.2231 0.0490 0.2721 1200.0080 0.171550 -365.954602 -365.946055 -365.945110 -365.988343 32.739 -1941.237997 -1953.650753 -1964.912029 -1806.418316 36305 gdb_36306 C#CCN1C2COCC12 3.38449 1.195710 1.126990 1.2036 77.27 -0.2281 0.0472 0.2754 1145.5402 0.147659 -401.876032 -401.867871 -401.866927 -401.909203 30.984 -1755.601382 -1766.478623 -1776.554535 -1633.538959 36306 gdb_36307 N#CCC1C2CCCC12 3.09210 1.115900 1.050450 4.2282 81.88 -0.2770 0.0406 0.3175 1234.8840 0.173492 -366.030925 -366.022603 -366.021659 -366.064898 31.432 -1989.131366 -2001.685312 -2012.947216 -1854.457267 36307 gdb_36308 N#CCC1C2CCCN12 3.13918 1.183770 1.106170 4.6013 78.32 -0.2377 0.0328 0.2705 1172.2894 0.161590 -382.066218 -382.058062 -382.057117 -382.099809 30.625 -1862.673870 -1874.442802 -1885.111082 -1734.137437 36308 gdb_36309 N#CCC1C2CCOC12 3.79134 1.009150 0.969620 5.3519 75.68 -0.2558 0.0401 0.2959 1262.2560 0.149200 -401.948337 -401.940303 -401.939359 -401.981862 29.874 -1800.973420 -1811.930355 -1822.006267 -1679.133135 36309 gdb_36310 N#CCC1C2COCC12 3.36324 1.119830 1.069560 4.4911 75.27 -0.2631 0.0405 0.3036 1182.0213 0.149613 -401.954062 -401.946160 -401.945216 -401.987137 29.674 -1804.565909 -1815.605675 -1825.681587 -1682.443245 36310 gdb_36311 N#CCC1C2OCOC12 3.84985 1.063680 1.016270 4.4275 68.36 -0.2675 0.0369 0.3043 1183.3698 0.125074 -437.868367 -437.860607 -437.859663 -437.901928 28.259 -1614.458293 -1623.809432 -1632.699352 -1505.755536 36311 gdb_36312 N#CCN1C2CCCC12 3.21445 1.162780 1.091470 4.6858 78.88 -0.2428 0.0287 0.2715 1183.5631 0.161265 -382.062596 -382.054408 -382.053464 -382.096388 30.653 -1860.401033 -1872.149884 -1882.818792 -1731.990728 36312 gdb_36313 N#CCN1C2COCC12 3.44198 1.179900 1.119970 4.5218 72.31 -0.2471 0.0265 0.2736 1126.5028 0.137383 -417.983903 -417.976126 -417.975182 -418.016952 28.880 -1674.687234 -1684.916258 -1694.399174 -1558.925629 36313 gdb_36314 C#CCC1C=CC2CC12 4.12238 1.051840 0.917110 0.8533 86.10 -0.2297 0.0170 0.2467 1289.7226 0.159658 -348.716644 -348.708509 -348.707564 -348.749431 32.115 -1940.864002 -1952.647366 -1963.315646 -1812.439265 36314 gdb_36315 C#CCC1C=CC2NC12 4.12920 1.077820 0.937070 1.9888 82.61 -0.2356 0.0092 0.2448 1251.8853 0.148197 -364.756063 -364.748038 -364.747093 -364.788859 31.311 -1816.995608 -1827.958817 -1838.034102 -1694.953892 36315 gdb_36316 C#CCC1C=CC2OC12 4.19070 1.084790 0.943690 1.6598 78.26 -0.2488 -0.0050 0.2438 1227.7456 0.135397 -384.639327 -384.631384 -384.630440 -384.672123 30.562 -1756.013655 -1766.139768 -1775.622684 -1640.709504 36316 gdb_36317 C#CCN1C=NC2CC12 3.34871 1.276040 1.116780 2.7758 77.67 -0.2088 0.0200 0.2288 1116.5628 0.136398 -380.817823 -380.809813 -380.808869 -380.851102 30.370 -1707.146392 -1717.229834 -1726.712750 -1591.785138 36317 gdb_36318 N#CCC1C=CC2CC12 4.12289 1.056270 0.921550 4.2838 80.82 -0.2430 0.0033 0.2463 1257.8200 0.149445 -364.825575 -364.817812 -364.816868 -364.858219 29.988 -1860.615013 -1871.742630 -1881.818542 -1738.477916 36318 gdb_36319 N#CCC1C=CC2CN12 3.86841 1.168090 0.989620 5.1900 77.25 -0.2366 -0.0088 0.2278 1174.9012 0.137500 -380.859869 -380.852248 -380.851304 -380.892472 29.131 -1733.530636 -1743.858179 -1753.341095 -1617.745185 36319 gdb_36320 N#CCC1C=CC2NC12 4.10924 1.088330 0.946730 5.1500 77.32 -0.2494 -0.0047 0.2447 1215.9216 0.138009 -380.865284 -380.857647 -380.856702 -380.897907 29.153 -1736.928597 -1747.246100 -1756.728388 -1621.155696 36320 gdb_36321 N#CCC1C=CC2OC12 4.17108 1.095280 0.953220 3.7945 73.04 -0.2633 -0.0192 0.2441 1192.2689 0.125181 -400.747705 -400.740144 -400.739200 -400.780331 28.428 -1675.417655 -1684.894295 -1693.784215 -1566.384201 36321 gdb_36322 N#CCN1C=NC2CC12 3.34679 1.299060 1.138470 3.3797 72.90 -0.2261 0.0015 0.2276 1079.5954 0.126056 -396.923725 -396.916091 -396.915147 -396.956710 28.349 -1624.996679 -1634.426884 -1643.316804 -1515.828311 36322 gdb_36323 C#CC1CC(CC#N)C1 4.93771 0.730500 0.691290 3.5792 83.23 -0.2662 0.0284 0.2946 1598.3107 0.146896 -364.787808 -364.778783 -364.777839 -364.822351 33.220 -1836.915881 -1847.251582 -1857.327494 -1715.970424 36323 gdb_36324 C#CC1CC(CC#N)N1 2.72032 1.101080 0.934430 4.0994 78.26 -0.2445 0.0179 0.2625 1274.9268 0.135712 -380.826845 -380.818037 -380.817093 -380.861034 32.358 -1712.807778 -1722.390468 -1731.873384 -1598.017557 36324 gdb_36325 C#CC1CC(CC#N)O1 3.52933 0.902070 0.825070 5.3414 75.48 -0.2721 0.0050 0.2770 1387.3425 0.122843 -400.707000 -400.698196 -400.697252 -400.742066 31.494 -1649.874901 -1658.571548 -1667.461468 -1542.372569 36325 gdb_36326 C#CC1CN(C1)CC#N 4.20366 0.829670 0.763120 4.1491 80.17 -0.2428 0.0160 0.2588 1468.8130 0.134961 -380.816339 -380.807444 -380.806499 -380.850723 32.143 -1706.215169 -1715.743265 -1725.225554 -1591.547312 36326 gdb_36327 C#CCC1CC(C1)C#C 5.39917 0.746870 0.693560 0.5243 88.42 -0.2559 0.0433 0.2993 1604.5821 0.157070 -348.677960 -348.668545 -348.667601 -348.712606 35.324 -1916.589444 -1927.569596 -1938.238504 -1789.331246 36327 gdb_36328 C#CCC1CC(C1)C#N 5.38658 0.748760 0.694330 3.8738 82.75 -0.2733 0.0257 0.2990 1571.2528 0.146967 -364.786265 -364.777235 -364.776291 -364.820750 33.124 -1835.947634 -1846.280198 -1856.356110 -1714.965782 36328 gdb_36329 C#CCC1CC(N1)C#N 5.02362 0.797030 0.725050 4.6091 79.27 -0.2512 0.0130 0.2642 1501.9779 0.135577 -380.824853 -380.815983 -380.815039 -380.859109 32.399 -1711.557780 -1721.101565 -1730.584481 -1596.809602 36329 gdb_36330 C#CCC1CC(O1)C#C 4.92701 0.801420 0.729800 2.1067 81.17 -0.2538 0.0197 0.2735 1519.2956 0.132978 -384.599002 -384.589778 -384.588834 -384.633960 33.654 -1730.709355 -1740.031629 -1749.514545 -1616.761878 36330 gdb_36331 C#CCC1CC(O1)C#N 4.85483 0.807500 0.734950 4.2600 75.66 -0.2696 -0.0018 0.2678 1483.3819 0.122721 -400.704256 -400.695407 -400.694463 -400.738908 31.581 -1648.153016 -1656.821425 -1665.711345 -1540.390895 36331 gdb_36332 C#CCN1CC(C1)C#C 5.14961 0.765350 0.719010 0.5414 85.53 -0.2267 0.0372 0.2639 1558.8299 0.145268 -364.711145 -364.701908 -364.700964 -364.745605 34.264 -1788.809158 -1799.011827 -1809.087739 -1667.811618 36332 gdb_36333 C#CCN1CC(C1)C#N 5.13465 0.769380 0.721450 3.2722 80.10 -0.2429 0.0198 0.2628 1523.8090 0.135128 -380.818435 -380.809579 -380.808635 -380.852709 32.101 -1707.530428 -1717.082997 -1726.565913 -1592.793545 36333 gdb_36334 N#CCC1CC(C1)C#N 5.50867 0.743950 0.691910 3.3743 77.55 -0.3192 0.0107 0.3299 1545.3306 0.136730 -380.893287 -380.884615 -380.883671 -380.927645 31.044 -1754.500731 -1764.168762 -1773.651678 -1639.816559 36334 gdb_36335 N#CCC1CC(N1)C#N 5.20448 0.786650 0.719970 4.5083 74.19 -0.2671 -0.0014 0.2657 1482.0741 0.125202 -396.930956 -396.922422 -396.921478 -396.965100 30.424 -1629.534196 -1638.399644 -1647.289564 -1521.093111 36335 gdb_36336 N#CCC1CC(O1)C#N 4.98754 0.802030 0.732750 5.6948 70.60 -0.2991 -0.0151 0.2841 1457.4703 0.112490 -416.810285 -416.801807 -416.800863 -416.844762 29.496 -1566.082996 -1574.095031 -1582.391955 -1464.588436 36336 gdb_36337 C1C(CN1CC#N)C#N 5.36848 0.758730 0.716200 2.8383 74.97 -0.2628 0.0031 0.2660 1503.2714 0.124851 -396.924223 -396.915717 -396.914773 -396.958375 30.066 -1625.309178 -1634.192196 -1643.082116 -1516.873113 36337 gdb_36338 C#CCC1CC11CCC1 5.01237 0.795180 0.758320 0.9238 89.64 -0.2519 0.0579 0.3097 1559.9804 0.181277 -349.896877 -349.887554 -349.886609 -349.931598 35.248 -2053.619211 -2066.434200 -2078.288473 -1913.037115 36338 gdb_36339 C#CCC1CC11CCO1 5.08126 0.815590 0.776710 1.7343 82.30 -0.2265 0.0539 0.2804 1492.8406 0.157310 -385.818271 -385.809184 -385.808240 -385.852820 33.687 -1867.960006 -1879.145354 -1889.814262 -1740.384916 36339 gdb_36340 C#CCC1CC11COC1 5.01802 0.799840 0.760010 1.2360 81.94 -0.2444 0.0474 0.2919 1506.8326 0.157545 -385.813711 -385.804661 -385.803717 -385.848200 33.393 -1865.098565 -1876.307131 -1886.976039 -1737.485825 36340 gdb_36341 C#CCC1NC11CCC1 4.78415 0.819310 0.779140 1.8837 86.22 -0.2392 0.0584 0.2975 1517.5886 0.170023 -365.942508 -365.933400 -365.932456 -365.976921 34.407 -1933.648903 -1945.709626 -1956.971530 -1799.250908 36341 gdb_36342 C#CCC1NC11COC1 5.34398 0.795590 0.758830 1.5196 78.60 -0.2460 0.0476 0.2936 1494.2716 0.146159 -401.857913 -401.849021 -401.848076 -401.892272 32.600 -1744.231547 -1754.650078 -1764.725363 -1622.914604 36342 gdb_36343 C#CCC1OC11CCC1 5.09491 0.823750 0.781600 2.1153 82.40 -0.2563 0.0516 0.3078 1496.7049 0.157194 -385.827563 -385.818547 -385.817602 -385.861940 33.711 -1873.790820 -1885.020721 -1895.689001 -1746.107798 36343 gdb_36344 C#CCC1OC11COC1 5.62528 0.804380 0.765180 1.5445 74.85 -0.2573 0.0420 0.2993 1468.3755 0.133335 -421.741784 -421.732989 -421.732045 -421.776084 31.901 -1683.630492 -1693.221340 -1702.704256 -1569.014091 36344 gdb_36345 C#CCN1CC12CCC2 3.07644 1.195420 1.016140 0.9227 84.74 -0.2293 0.0401 0.2693 1241.9910 0.169609 -365.931616 -365.922601 -365.921657 -365.965472 34.318 -1926.814075 -1938.933157 -1950.195061 -1792.066558 36345 gdb_36346 C#CCN1CC12COC2 3.04000 1.237400 1.042720 1.8154 77.18 -0.2394 0.0303 0.2697 1178.7485 0.145900 -401.848259 -401.839513 -401.838569 -401.881948 32.450 -1738.173575 -1748.683723 -1758.759635 -1616.436201 36346 gdb_36347 N#CCC1CC11CCC1 5.01750 0.796380 0.759570 4.3774 84.42 -0.2772 0.0382 0.3155 1525.8465 0.171127 -366.006057 -365.997123 -365.996179 -366.040588 33.099 -1973.526473 -1985.696382 -1996.958286 -1839.202524 36347 gdb_36348 N#CCC1CC11CCO1 5.08910 0.816340 0.777530 4.5561 77.18 -0.2407 0.0343 0.2750 1459.8218 0.147140 -401.926845 -401.918146 -401.917202 -401.961200 31.550 -1787.486997 -1798.026638 -1808.102550 -1666.167544 36348 gdb_36349 N#CCC1CC11COC1 5.01696 0.800810 0.760890 2.3340 76.82 -0.2562 0.0279 0.2841 1473.5700 0.147367 -401.921908 -401.913241 -401.912297 -401.956208 31.267 -1784.388985 -1794.948706 -1805.024618 -1663.035019 36349 gdb_36350 N#CCC1NC11CCC1 4.82521 0.820020 0.779480 4.9439 81.02 -0.2569 0.0382 0.2950 1484.5492 0.159830 -382.051449 -382.042720 -382.041776 -382.085718 32.273 -1853.406190 -1864.815558 -1875.484466 -1725.295207 36350 gdb_36351 N#CCC1NC11COC1 5.36757 0.796400 0.759540 2.9607 73.51 -0.2604 0.0280 0.2884 1460.8940 0.135936 -417.965915 -417.957402 -417.956458 -418.000108 30.488 -1663.399602 -1673.166780 -1682.649696 -1548.355867 36351 gdb_36352 N#CCC1OC11CCC1 5.12095 0.823880 0.781590 5.2758 77.25 -0.2772 0.0304 0.3076 1465.0250 0.146969 -401.935253 -401.926616 -401.925671 -401.969465 31.598 -1792.763093 -1803.341639 -1813.416924 -1671.353906 36352 gdb_36353 N#CCC1OC11COC1 5.64235 0.804130 0.765120 3.2819 69.81 -0.2693 0.0203 0.2897 1437.0063 0.123073 -437.848444 -437.840023 -437.839079 -437.882573 29.815 -1601.956431 -1610.892787 -1619.782707 -1493.610099 36353 gdb_36354 C1CC2(C1)CN2CC#N 5.19404 0.836180 0.798440 4.8130 81.39 -0.2503 0.0259 0.2762 1453.5589 0.159198 -382.038854 -382.030150 -382.029206 -382.072936 32.219 -1845.502714 -1856.927770 -1867.596678 -1717.274387 36354 gdb_36355 C1C2(N1CC#N)COC2 5.17202 0.841820 0.801250 2.8716 73.83 -0.2598 0.0154 0.2751 1401.4707 0.135342 -417.953326 -417.944851 -417.943907 -417.987339 30.422 -1655.499891 -1665.290914 -1674.773830 -1540.343205 36355 gdb_36356 C#CCC1CC1C1CC1 4.36992 0.761300 0.694970 0.8130 90.00 -0.2467 0.0570 0.3037 1658.0795 0.181155 -349.892175 -349.882654 -349.881710 -349.927385 35.811 -2050.668664 -2063.359406 -2075.214306 -1910.393420 36356 gdb_36357 C#CCC1CC1C1CO1 3.86992 0.892350 0.818600 2.2782 81.70 -0.2534 0.0604 0.3138 1436.4088 0.157618 -385.816711 -385.807610 -385.806665 -385.851189 33.800 -1866.981092 -1878.157655 -1888.825935 -1739.361449 36357 gdb_36358 C#CCC1CC1N1CC1 4.39629 0.806100 0.741890 1.8818 87.20 -0.2359 0.0619 0.2977 1563.7770 0.169332 -365.928373 -365.919088 -365.918144 -365.963187 34.740 -1924.779063 -1936.728717 -1947.990621 -1790.632700 36358 gdb_36359 C#CCC1CN1C1CC1 2.31771 1.273120 0.894930 1.1865 85.30 -0.2297 0.0511 0.2808 1331.8092 0.169213 -365.926787 -365.917536 -365.916592 -365.961554 34.873 -1923.783834 -1935.754823 -1947.016727 -1789.607977 36359 gdb_36360 C#CCC1NC1C1CN1 4.02645 0.883290 0.823190 2.8921 81.71 -0.2375 0.0552 0.2927 1436.0800 0.159443 -381.978701 -381.969736 -381.968792 -382.013012 33.481 -1807.756165 -1819.017442 -1829.686350 -1679.671538 36360 gdb_36361 C#CCC1NC1C1CO1 4.95434 0.746910 0.688740 2.2262 79.08 -0.2507 0.0481 0.2989 1602.1698 0.145885 -401.857092 -401.847969 -401.847025 -401.892127 33.177 -1743.716362 -1753.989939 -1764.065851 -1622.823615 36361 gdb_36362 C#CCC1OC1C1CC1 5.01294 0.746060 0.699900 2.1654 83.12 -0.2578 0.0511 0.3090 1630.1164 0.157076 -385.818855 -385.809566 -385.808621 -385.854016 34.176 -1868.326471 -1879.385062 -1890.053343 -1741.135417 36362 gdb_36363 C#CCC1OC1C1CN1 3.92601 0.918390 0.853100 1.9869 77.87 -0.2495 0.0481 0.2975 1387.0919 0.146523 -401.859937 -401.851033 -401.850089 -401.894340 32.767 -1745.501625 -1755.912627 -1765.988539 -1624.212293 36363 gdb_36364 C#CCC1OC1C1CO1 3.82532 0.940890 0.855570 2.4073 74.91 -0.2587 0.0491 0.3078 1362.3601 0.133386 -421.740119 -421.731248 -421.730304 -421.774562 32.174 -1682.585690 -1692.128847 -1701.611763 -1568.059022 36364 gdb_36365 C#CCN1CC1C1CC1 2.48072 1.180220 0.997870 1.0465 85.23 -0.2238 0.0393 0.2631 1291.4241 0.169518 -365.923838 -365.914581 -365.913637 -365.958309 34.820 -1921.933310 -1933.900534 -1945.162438 -1787.571711 36365 gdb_36366 C#CCN1CC1C1CN1 2.53209 1.168880 0.991150 0.7212 81.88 -0.2262 0.0335 0.2597 1272.8878 0.158352 -381.963163 -381.954063 -381.953119 -381.997557 33.795 -1798.005930 -1809.182493 -1819.851401 -1669.973386 36366 gdb_36367 C#CCN1CC1C1CO1 4.04485 0.919330 0.846830 2.2306 78.67 -0.2337 0.0462 0.2800 1383.4805 0.145669 -401.845700 -401.836739 -401.835795 -401.880070 32.873 -1736.567779 -1746.943013 -1757.018925 -1615.257739 36367 gdb_36368 N#CCC1CC1C1CC1 4.32528 0.766040 0.698570 4.2834 84.72 -0.2643 0.0376 0.3018 1619.0548 0.170976 -366.001363 -365.992224 -365.991280 -366.036450 33.663 -1970.580945 -1982.622216 -1993.884120 -1836.605891 36368 gdb_36369 N#CCC1CC1C1CO1 3.81953 0.904910 0.826850 5.4391 76.49 -0.2826 0.0406 0.3232 1395.1678 0.147484 -401.926104 -401.917412 -401.916468 -401.960335 31.624 -1787.022013 -1797.566046 -1807.641958 -1665.624749 36369 gdb_36370 N#CCC1CC1N1CC1 4.32629 0.812730 0.749390 5.2632 82.01 -0.2504 0.0429 0.2933 1522.6713 0.159232 -382.038079 -382.029211 -382.028267 -382.072624 32.551 -1845.016395 -1856.338539 -1867.007447 -1717.078605 36370 gdb_36371 N#CCC1CN1C1CC1 2.31091 1.304080 0.907000 3.9677 80.43 -0.2430 0.0308 0.2738 1293.3417 0.159018 -382.035066 -382.026200 -382.025255 -382.069646 32.740 -1843.125710 -1854.449110 -1865.117390 -1715.209883 36371 gdb_36372 N#CCC1NC1C1CC1 4.71205 0.753350 0.694490 4.7404 81.49 -0.2594 0.0373 0.2967 1613.1282 0.159642 -382.044558 -382.035554 -382.034610 -382.079660 32.802 -1849.082025 -1860.318829 -1870.987737 -1721.493758 36372 gdb_36373 N#CCC1NC1C1CN1 3.96394 0.896260 0.832360 5.0163 76.58 -0.2501 0.0347 0.2848 1394.5008 0.149295 -398.087241 -398.078686 -398.077741 -398.121300 31.318 -1727.261821 -1737.891196 -1747.966480 -1605.396435 36373 gdb_36374 N#CCC1NC1C1CO1 3.79389 0.931520 0.843510 5.7591 73.45 -0.2701 0.0375 0.3076 1358.4279 0.136159 -417.967022 -417.958496 -417.957552 -418.001138 30.722 -1664.094255 -1673.853275 -1683.336191 -1549.002201 36374 gdb_36375 N#CCC1OC1C1CC1 4.97748 0.747450 0.700980 5.2878 77.94 -0.2761 0.0298 0.3059 1596.0375 0.146871 -401.926469 -401.917568 -401.916624 -401.961419 32.055 -1787.251054 -1797.663938 -1807.739850 -1666.304969 36375 gdb_36376 N#CCC1OC1C1CN1 3.88922 0.928470 0.858160 4.8933 72.83 -0.2616 0.0266 0.2881 1351.0207 0.136278 -417.967219 -417.958698 -417.957754 -418.001433 30.654 -1664.217874 -1673.980031 -1683.462947 -1549.187317 36376 gdb_36377 N#CCC1OC1C1CO1 3.77877 0.953480 0.863320 5.6781 69.78 -0.2853 0.0285 0.3139 1323.4378 0.123197 -437.848186 -437.839724 -437.838780 -437.882379 30.023 -1601.794534 -1610.705161 -1619.595081 -1493.488363 36377 gdb_36378 N#CCN1CC1C1CC1 2.36614 1.444710 1.070090 2.5674 78.80 -0.2448 0.0215 0.2663 1170.3085 0.159281 -382.029344 -382.020457 -382.019513 -382.063760 32.679 -1839.535103 -1850.845326 -1861.514234 -1711.516365 36378 gdb_36379 N#CCN1CC1C1CN1 2.54323 1.195220 1.007360 3.6496 76.82 -0.2414 0.0135 0.2550 1234.5900 0.148049 -398.070330 -398.061567 -398.060623 -398.104701 31.746 -1716.650016 -1727.148869 -1737.224781 -1594.980413 36379 gdb_36380 N#CCN1CC1C1CO1 4.75359 0.790440 0.719170 3.4378 74.30 -0.2569 0.0154 0.2722 1510.1071 0.135024 -417.950633 -417.941905 -417.940960 -417.985359 30.996 -1653.810010 -1663.442273 -1672.924561 -1539.100737 36380 gdb_36381 C#CCC1CC1CC#C 5.81175 0.656840 0.632950 0.3842 88.13 -0.2597 0.0474 0.3071 1751.0781 0.156263 -348.671121 -348.661238 -348.660294 -348.706698 36.342 -1912.297909 -1922.984388 -1933.653296 -1785.623923 36381 gdb_36382 C#CCC1CC1CC#N 5.76773 0.657740 0.634460 3.6115 82.85 -0.2705 0.0306 0.3010 1715.4056 0.146124 -364.779571 -364.770084 -364.769140 -364.814960 34.166 -1831.747089 -1841.792881 -1851.868793 -1711.332505 36382 gdb_36383 C#CCC1CN1CC#C 2.22139 1.260770 1.017520 1.0343 82.91 -0.2333 0.0350 0.2683 1243.7720 0.144634 -364.702727 -364.693197 -364.692253 -364.737434 35.304 -1783.526788 -1793.545596 -1803.621508 -1662.684242 36383 gdb_36384 C#CCC1CN1CC#N 2.20129 1.318900 1.053290 2.4709 77.66 -0.2530 0.0161 0.2691 1193.7827 0.134361 -380.810426 -380.801252 -380.800308 -380.844981 33.223 -1702.504708 -1711.857730 -1721.340646 -1587.944155 36384 gdb_36385 C#CCC1NC1CC#C 6.33664 0.656110 0.633210 1.6153 84.98 -0.2484 0.0490 0.2973 1734.9352 0.144948 -364.714397 -364.704650 -364.703706 -364.749967 35.485 -1790.849818 -1800.732457 -1810.808369 -1670.548812 36385 gdb_36386 C#CCC1NC1CC#N 6.27941 0.657260 0.635370 4.1182 79.73 -0.2640 0.0312 0.2952 1698.3969 0.134757 -380.822591 -380.813233 -380.812289 -380.858000 33.327 -1710.138355 -1719.375915 -1728.858831 -1596.113695 36386 gdb_36387 C#CCC1OC1CC#C 6.02693 0.671470 0.655760 2.0567 81.24 -0.2617 0.0425 0.3043 1686.8708 0.132029 -384.595845 -384.586183 -384.585238 -384.631437 34.745 -1728.728309 -1737.775734 -1747.258022 -1615.178673 36387 gdb_36388 C#CCC1OC1CC#N 6.03205 0.671030 0.655450 4.6992 76.05 -0.2753 0.0234 0.2987 1654.9294 0.121783 -400.702721 -400.693433 -400.692489 -400.738178 32.627 -1647.189790 -1655.582723 -1664.472643 -1539.932814 36388 gdb_36389 C#CCN1CC1CC#N 2.19188 1.293830 1.031850 4.0083 77.81 -0.2484 0.0217 0.2701 1208.0392 0.134481 -380.810872 -380.801748 -380.800804 -380.845373 33.131 -1702.784577 -1712.168974 -1721.651890 -1588.190138 36389 gdb_36390 N#CCC1CC1CC#N 5.74897 0.657720 0.634840 2.5263 77.62 -0.3152 0.0164 0.3317 1681.9363 0.135928 -380.886890 -380.877784 -380.876840 -380.922090 32.051 -1750.486556 -1759.882248 -1769.365164 -1636.330746 36390 gdb_36391 N#CCC1CN1CC#N 2.17833 1.357370 1.073130 3.7053 72.61 -0.2683 0.0031 0.2714 1156.3158 0.124112 -396.917390 -396.908597 -396.907653 -396.951755 31.124 -1621.021409 -1629.724332 -1638.614252 -1512.719004 36391 gdb_36392 N#CCC1NC1CC#N 6.26025 0.657370 0.636180 3.4670 74.54 -0.2861 0.0181 0.3042 1664.3485 0.124515 -396.929640 -396.920656 -396.919712 -396.964885 31.227 -1628.708395 -1637.291463 -1646.181383 -1520.958197 36392 gdb_36393 N#CCC1OC1CC#N 6.07796 0.669400 0.653510 4.6821 70.91 -0.3054 0.0100 0.3154 1625.6282 0.111473 -416.808386 -416.799454 -416.798510 -416.843749 30.570 -1564.891357 -1572.618503 -1580.915427 -1463.952769 36393 gdb_36394 C#CCC1CC2(C1)CC2 4.83135 0.791020 0.741040 0.6277 89.49 -0.2549 0.0548 0.3097 1579.1883 0.181328 -349.898385 -349.889216 -349.888272 -349.932766 35.256 -2054.565495 -2067.477120 -2079.332020 -1913.770046 36394 gdb_36395 C#CCC1CC2(CC2)O1 4.53222 0.871450 0.812410 1.9800 82.33 -0.2281 0.0508 0.2789 1453.3261 0.157075 -385.823082 -385.814129 -385.813185 -385.857477 33.857 -1870.978952 -1882.248386 -1892.917294 -1743.307226 36395 gdb_36396 C#CCC1CC2(CO2)C1 5.05527 0.791270 0.739940 1.6130 81.88 -0.2600 0.0483 0.3083 1531.0247 0.157374 -385.824801 -385.815921 -385.814977 -385.858938 33.593 -1872.057640 -1883.372882 -1894.041790 -1744.224016 36396 gdb_36397 C#CCN1CC2(C1)CN2 5.10143 0.832180 0.773990 1.8074 83.10 -0.2199 0.0392 0.2591 1483.2124 0.158214 -381.970575 -381.961725 -381.960780 -382.004518 33.319 -1802.657027 -1813.990467 -1824.658748 -1674.341477 36397 gdb_36398 C#CCN1CC2(C1)CO2 5.24374 0.831100 0.772770 2.3477 79.32 -0.2242 0.0371 0.2614 1463.6735 0.145320 -401.853105 -401.844329 -401.843385 -401.887066 32.643 -1741.214483 -1751.705806 -1761.781718 -1619.647792 36398 gdb_36399 C1CC12CC(C2)CC#N 4.91350 0.786980 0.739220 4.0159 84.39 -0.2762 0.0345 0.3106 1551.4234 0.171196 -366.007323 -365.998544 -365.997600 -366.041500 33.104 -1974.320899 -1986.588072 -1997.849977 -1839.774812 36399 gdb_36400 N#CCC1CC2(CC2)O1 4.55338 0.872960 0.815160 5.2770 77.21 -0.2430 0.0294 0.2724 1420.7699 0.146898 -401.931068 -401.922498 -401.921554 -401.965321 31.717 -1790.136967 -1800.757557 -1810.833469 -1668.753509 36400 gdb_36401 N#CCC1CC2(CO2)C1 5.14664 0.786980 0.738050 3.4040 76.82 -0.2711 0.0279 0.2990 1503.5123 0.147204 -401.933089 -401.924593 -401.923648 -401.967043 31.461 -1791.405163 -1802.072189 -1812.147473 -1669.834079 36401 gdb_36402 C1CC12CN(C2)CC#N 5.13496 0.819700 0.768730 4.4158 81.73 -0.2351 0.0218 0.2569 1489.3783 0.159274 -382.037055 -382.028407 -382.027463 -382.070993 32.125 -1844.373825 -1855.834022 -1866.502930 -1716.055137 36402 gdb_36403 C1C2(N1)CN(C2)CC#N 5.22415 0.825040 0.770910 3.7665 78.05 -0.2383 0.0180 0.2563 1458.9606 0.147963 -398.077933 -398.069438 -398.068494 -398.111771 31.252 -1721.420967 -1732.087992 -1742.163904 -1599.416902 36403 gdb_36404 C1C2(CN1CC#N)CO2 5.37999 0.823120 0.769110 4.6989 74.27 -0.2436 0.0156 0.2592 1440.3345 0.135071 -417.960000 -417.951583 -417.950639 -417.993843 30.578 -1659.687886 -1669.515305 -1678.998221 -1544.424523 36404 gdb_36405 C#CCC1CC2CC1C2 4.20354 1.000810 0.949730 0.8346 87.64 -0.2567 0.0591 0.3159 1314.1780 0.184197 -349.914482 -349.906421 -349.905477 -349.947188 32.499 -2064.666507 -2078.273412 -2090.128313 -1922.819980 36405 gdb_36406 C#CCC1CC2CC1O2 4.41775 1.019280 0.967510 1.6896 80.13 -0.2460 0.0571 0.3031 1261.3472 0.159851 -385.836373 -385.828449 -385.827505 -385.869079 31.238 -1879.319174 -1891.234315 -1901.903223 -1750.587585 36406 gdb_36407 C#CCC1OC2CC1C2 3.96636 1.077750 1.005630 1.4721 80.35 -0.2414 0.0520 0.2934 1232.9511 0.159932 -385.835085 -385.827268 -385.826324 -385.867698 31.131 -1878.510942 -1890.493227 -1901.162135 -1749.720995 36407 gdb_36408 N#CCC1CC2CC1C2 4.22654 1.001680 0.951720 4.2164 82.52 -0.3070 0.0391 0.3461 1284.2753 0.174062 -366.023661 -366.015984 -366.015040 -366.056203 30.346 -1984.573141 -1997.531829 -2008.793733 -1849.001077 36408 gdb_36409 N#CCC1CC2CC1O2 4.44006 1.022870 0.971940 4.0508 75.11 -0.2625 0.0371 0.2996 1229.4635 0.149710 -401.945414 -401.937887 -401.936942 -401.977915 29.071 -1799.139212 -1810.414293 -1820.489578 -1676.656357 36409 gdb_36410 N#CCC1CC2CN1C2 3.92487 1.086950 1.005270 5.4882 79.15 -0.2419 0.0376 0.2795 1219.4628 0.162385 -382.050318 -382.042801 -382.041856 -382.082756 29.510 -1852.696477 -1864.866387 -1875.534667 -1723.436526 36410 gdb_36411 N#CCC1OC2CC1C2 4.00115 1.077360 1.007090 3.6272 75.36 -0.2579 0.0314 0.2893 1204.8232 0.149614 -401.943357 -401.935887 -401.934943 -401.975871 29.080 -1797.848426 -1809.159275 -1819.235187 -1675.373729 36411 gdb_36412 N#CCN1CC2CC1C2 4.43476 1.038300 0.989230 4.5644 79.59 -0.2285 0.0278 0.2563 1234.1828 0.161617 -382.050922 -382.043291 -382.042347 -382.083531 29.771 -1853.075493 -1865.173866 -1875.842774 -1723.922845 36412 gdb_36413 C#CCC1CC2CC2C1 3.61780 1.019430 0.952920 0.7784 87.08 -0.2571 0.0557 0.3128 1320.3969 0.183467 -349.923074 -349.914504 -349.913560 -349.956409 33.721 -2070.058065 -2083.345568 -2095.200468 -1928.606241 36413 gdb_36414 C#CCC1CC2CC2O1 4.48615 0.968980 0.872760 1.9701 80.97 -0.2392 0.0557 0.2949 1349.2101 0.158829 -385.843436 -385.835043 -385.834099 -385.876884 32.349 -1883.751270 -1895.372109 -1906.041017 -1755.485293 36414 gdb_36415 C#CCC1CC2OC2C1 3.65725 1.074310 1.009150 2.0787 79.83 -0.2546 0.0561 0.3107 1236.4129 0.159474 -385.854524 -385.846312 -385.845368 -385.887440 31.985 -1890.709090 -1902.443508 -1913.112416 -1762.109278 36415 gdb_36416 C#CCC1OC2CC2O1 4.88671 0.993990 0.903820 1.4332 73.73 -0.2502 0.0516 0.3018 1283.7780 0.134576 -421.766659 -421.758541 -421.757597 -421.799854 30.832 -1699.239779 -1709.255450 -1718.738366 -1583.929980 36416 gdb_36417 C#CCN1CC2NC2C1 3.94684 1.070440 1.005270 2.3185 80.97 -0.2059 0.0506 0.2565 1235.1717 0.160225 -381.996900 -381.988628 -381.987684 -382.030057 31.995 -1819.176201 -1830.872342 -1841.541250 -1690.367429 36417 gdb_36418 C#CCN1CC2OC2C1 3.96876 1.087870 1.019910 1.4212 76.92 -0.2139 0.0440 0.2579 1204.5902 0.147447 -401.881280 -401.873131 -401.872186 -401.914346 31.162 -1758.894549 -1769.779320 -1779.854605 -1636.766238 36418 gdb_36419 N#CCC1CC2CC2C1 3.62989 1.021250 0.955620 4.1215 81.88 -0.2772 0.0357 0.3128 1290.6054 0.173214 -366.032110 -366.023892 -366.022948 -366.065342 31.629 -1989.874965 -2002.494171 -2013.756075 -1854.735881 36419 gdb_36420 N#CCC1CC2CC2O1 4.50322 0.972870 0.876270 5.2721 75.89 -0.2536 0.0350 0.2885 1316.5307 0.148673 -401.951939 -401.943934 -401.942990 -401.985204 30.201 -1803.233708 -1814.208840 -1824.284752 -1681.230270 36420 gdb_36421 N#CCC1CC2CN2C1 3.71261 1.037700 0.960320 4.1293 78.27 -0.2388 0.0293 0.2682 1261.0105 0.161461 -382.067420 -382.059323 -382.058379 -382.100639 30.723 -1863.428136 -1875.234090 -1885.902998 -1734.658269 36421 gdb_36422 N#CCC1CC2OC2C1 3.65011 1.083870 1.020250 4.6659 74.67 -0.2735 0.0363 0.3098 1201.4360 0.149315 -401.963749 -401.955930 -401.954986 -401.996471 29.830 -1810.644589 -1821.736438 -1831.812350 -1688.300414 36422 gdb_36423 N#CCC1OC2CC2O1 4.90394 0.997050 0.907190 4.5913 68.77 -0.2659 0.0298 0.2956 1252.1224 0.124308 -437.874063 -437.866313 -437.865369 -437.907099 28.749 -1618.032584 -1627.389998 -1636.279918 -1509.000385 36423 gdb_36424 N#CCN1CC2CC2C1 4.11002 1.034640 1.017190 3.2436 79.23 -0.2329 0.0268 0.2597 1233.1165 0.161428 -382.070045 -382.061998 -382.061054 -382.103015 30.667 -1865.075347 -1876.912677 -1887.581585 -1736.149231 36424 gdb_36425 N#CCN1CC2NC2C1 3.99613 1.068570 1.008530 5.6096 75.77 -0.2262 0.0307 0.2569 1206.1841 0.150074 -398.105673 -398.097798 -398.096854 -398.138653 29.843 -1738.828067 -1749.884148 -1759.960060 -1616.285599 36425 gdb_36426 N#CCN1CC2OC2C1 4.02527 1.084510 1.021460 4.4870 71.75 -0.2341 0.0235 0.2576 1177.1579 0.137242 -417.989161 -417.981390 -417.980446 -418.022091 29.044 -1677.986676 -1688.219466 -1697.702382 -1562.150398 36426 gdb_36427 C#CCC1CC2CCC12 4.13599 0.943520 0.874500 0.8605 87.89 -0.2516 0.0587 0.3103 1392.5099 0.182504 -349.894919 -349.886184 -349.885240 -349.928929 33.745 -2052.390549 -2065.574513 -2077.429413 -1911.362294 36427 gdb_36428 C#CCC1CC2COC12 4.03035 1.008300 0.935510 1.7779 80.54 -0.2436 0.0572 0.3008 1294.9274 0.158830 -385.819896 -385.811492 -385.810548 -385.853545 31.896 -1868.979708 -1880.593645 -1891.262553 -1740.839860 36428 gdb_36429 C#CCC1CC2OCC12 4.10509 0.977470 0.910230 1.6578 80.48 -0.2430 0.0511 0.2941 1316.4527 0.158788 -385.816962 -385.808519 -385.807575 -385.850849 31.950 -1867.138597 -1878.728061 -1889.396969 -1739.148096 36429 gdb_36430 C#CCC1NC2COC12 3.74046 1.101550 0.971550 2.6913 77.15 -0.2326 0.0544 0.2870 1235.9778 0.147461 -401.860110 -401.851895 -401.850950 -401.893439 31.321 -1745.610184 -1756.453539 -1766.528824 -1623.646907 36430 gdb_36431 C#CCC1OC2CCC12 4.15493 0.999840 0.934940 2.1924 81.07 -0.2414 0.0551 0.2965 1306.0661 0.158557 -385.820597 -385.812150 -385.811206 -385.854294 32.148 -1869.419592 -1881.006546 -1891.675454 -1741.309865 36431 gdb_36432 C#CCC1OC2COC12 3.78721 1.120450 0.992680 1.4416 73.38 -0.2532 0.0444 0.2976 1202.9506 0.134990 -421.743568 -421.735527 -421.734583 -421.776769 30.235 -1684.749968 -1694.813958 -1704.296874 -1569.443935 36432 gdb_36433 C#CCN1CC2OCC12 4.77230 0.943810 0.884980 2.0389 78.32 -0.2209 0.0382 0.2591 1324.7846 0.146587 -401.848962 -401.840661 -401.839716 -401.882348 31.187 -1738.614713 -1749.404103 -1759.479388 -1616.687205 36433 gdb_36434 N#CCC1CC2CCC12 4.15887 0.942050 0.874270 4.2456 82.76 -0.2795 0.0385 0.3181 1363.8363 0.172351 -366.004126 -365.995781 -365.994837 -366.037925 31.603 -1972.314753 -1984.854265 -1996.116169 -1837.531467 36434 gdb_36435 N#CCC1CC2CCN12 3.50450 1.131790 0.969750 5.0106 78.94 -0.2205 0.0301 0.2506 1237.6954 0.160714 -382.037057 -382.028895 -382.027951 -382.070768 30.683 -1844.375080 -1856.140247 -1866.809155 -1715.913948 36435 gdb_36436 N#CCC1CC2COC12 4.00633 1.015070 0.943740 4.1290 75.48 -0.2601 0.0374 0.2976 1260.3305 0.148657 -401.929126 -401.921108 -401.920164 -401.962600 29.756 -1788.918345 -1799.885320 -1809.961232 -1667.046057 36436 gdb_36437 N#CCC1CC2OCC12 4.11129 0.978330 0.911740 3.8932 75.39 -0.2553 0.0311 0.2864 1286.6824 0.148554 -401.925414 -401.917325 -401.916381 -401.959286 29.841 -1786.589032 -1797.511453 -1807.587365 -1664.966492 36437 gdb_36438 N#CCC1NC2COC12 4.17341 1.027240 0.957000 4.6252 72.41 -0.2441 0.0384 0.2825 1232.0334 0.137124 -417.969187 -417.961324 -417.960380 -418.002334 29.268 -1665.452812 -1675.627870 -1685.110786 -1549.752702 36438 gdb_36439 N#CCC1OC2CCC12 4.16427 1.000840 0.937690 5.5421 75.92 -0.2585 0.0338 0.2923 1275.8889 0.148362 -401.928771 -401.920708 -401.919764 -401.962292 30.020 -1788.695579 -1799.634316 -1809.710228 -1666.852784 36439 gdb_36440 N#CCC1OC2CNC12 4.10896 1.041410 0.978670 6.5596 72.81 -0.2453 0.0398 0.2851 1222.3617 0.137091 -417.969250 -417.961395 -417.960451 -418.002373 29.276 -1665.492345 -1675.672423 -1685.155339 -1549.777175 36440 gdb_36441 N#CCC1OC2COC12 4.11278 1.060740 0.995770 4.9251 68.76 -0.2682 0.0311 0.2993 1189.1461 0.124580 -437.850280 -437.842575 -437.841630 -437.883354 28.201 -1603.108537 -1612.494190 -1621.383482 -1494.100184 36441 gdb_36442 N#CCN1CC2CCC12 4.31599 0.951900 0.896180 4.4976 80.59 -0.2305 0.0232 0.2537 1335.7397 0.160175 -382.037626 -382.029380 -382.028436 -382.071224 30.810 -1844.732133 -1856.444588 -1867.113496 -1716.200092 36442 gdb_36443 N#CCN1CC2OCC12 4.76274 0.939380 0.885710 4.4546 73.28 -0.2402 0.0166 0.2568 1298.8435 0.136277 -417.955948 -417.947991 -417.947047 -417.989275 29.145 -1657.145220 -1667.261293 -1676.744209 -1541.558062 36443 gdb_36444 C#CCC1CCC11CC1 3.32905 1.004490 0.850680 0.6932 88.89 -0.2551 0.0568 0.3119 1408.5857 0.181286 -349.897961 -349.888724 -349.887780 -349.932393 35.313 -2054.299431 -2067.168386 -2079.023286 -1913.535985 36444 gdb_36445 C#CCC1CCC11CO1 3.41699 1.002150 0.847040 1.5508 81.36 -0.2557 0.0515 0.3072 1371.3816 0.157538 -385.824412 -385.815510 -385.814566 -385.858428 33.563 -1871.813539 -1883.114976 -1893.783884 -1743.903987 36445 gdb_36446 C#CCC1COC11CC1 3.70241 0.990170 0.862200 1.2851 81.48 -0.2288 0.0488 0.2776 1363.6100 0.157271 -385.819181 -385.810151 -385.809207 -385.853694 33.726 -1868.531039 -1879.752155 -1890.421063 -1740.933359 36446 gdb_36447 C#CCC1OCC11CC1 2.50636 1.363380 0.989300 1.4563 80.41 -0.2444 0.0466 0.2910 1219.7177 0.157712 -385.820793 -385.811912 -385.810968 -385.854737 33.461 -1869.542584 -1880.857199 -1891.526107 -1741.587851 36447 gdb_36448 C#CCC1OCC11CN1 2.54464 1.379000 0.996530 1.4757 76.86 -0.2459 0.0395 0.2854 1191.6712 0.146601 -401.862489 -401.853802 -401.852858 -401.896217 32.487 -1747.103028 -1757.650199 -1767.726111 -1625.390127 36448 gdb_36449 C#CCC1OCC11CO1 2.56579 1.366470 0.986100 1.5909 73.34 -0.2566 0.0410 0.2976 1186.4394 0.133680 -421.744020 -421.735400 -421.734456 -421.777780 31.825 -1685.033602 -1694.734264 -1704.217180 -1570.078346 36449 gdb_36450 N#CCC1CCC11CC1 3.32621 1.006190 0.851330 4.1033 83.72 -0.2798 0.0367 0.3165 1378.8568 0.171102 -366.006983 -365.998120 -365.997176 -366.041276 33.184 -1974.107546 -1986.322009 -1997.583913 -1839.634250 36450 gdb_36451 N#CCC1CCC11CN1 3.35590 1.006600 0.850050 2.9061 80.15 -0.2546 0.0312 0.2858 1356.6133 0.160018 -382.048712 -382.040060 -382.039116 -382.082719 32.209 -1851.688698 -1863.146385 -1873.815293 -1723.413308 36451 gdb_36452 N#CCC1CCC11CO1 3.41410 1.003760 0.847560 3.6140 76.32 -0.2747 0.0314 0.3060 1341.7648 0.147345 -401.932718 -401.924196 -401.923251 -401.966557 31.440 -1791.172357 -1801.823068 -1811.898352 -1669.529110 36452 gdb_36453 N#CCC1COC11CC1 3.69913 0.990700 0.863280 3.2218 76.42 -0.2420 0.0277 0.2697 1334.2696 0.147017 -401.927016 -401.918348 -401.917404 -401.961426 31.632 -1787.594301 -1798.153395 -1808.229307 -1666.309361 36453 gdb_36454 N#CCC1NCC11CN1 3.50720 1.010770 0.860240 3.2332 76.98 -0.2441 0.0322 0.2763 1329.7613 0.148777 -398.088250 -398.079752 -398.078808 -398.122014 31.430 -1727.894977 -1738.560120 -1748.636032 -1605.844477 36454 gdb_36455 N#CCC1NCC11CO1 3.58078 1.005970 0.856740 3.6249 73.14 -0.2504 0.0316 0.2820 1315.9482 0.136015 -417.971354 -417.962955 -417.962010 -418.005074 30.690 -1666.812624 -1676.651337 -1686.133626 -1551.472077 36455 gdb_36456 N#CCC1OCC11CC1 3.60663 1.006750 0.868850 5.6367 76.83 -0.2613 0.0319 0.2933 1332.9611 0.147215 -401.926555 -401.917941 -401.916997 -401.960622 31.483 -1787.305019 -1797.897999 -1807.973911 -1665.804844 36456 gdb_36457 N#CCC1OCC11CN1 3.65365 1.006410 0.866710 4.6687 73.31 -0.2639 0.0262 0.2901 1311.0252 0.135984 -417.966984 -417.958548 -417.957604 -418.000885 30.562 -1664.070409 -1673.885905 -1683.368821 -1548.843442 36457 gdb_36458 N#CCC1OCC11CO1 3.72674 1.001650 0.862180 4.9208 69.56 -0.2744 0.0251 0.2995 1297.8425 0.123205 -437.849191 -437.840854 -437.839909 -437.883045 29.834 -1602.425180 -1611.414247 -1620.303539 -1493.906284 36458 gdb_36459 C1CC12CCN2CC#N 3.40815 1.064170 0.895920 4.4127 80.80 -0.2245 0.0254 0.2499 1313.0573 0.159140 -382.038092 -382.029419 -382.028475 -382.071963 32.379 -1845.024552 -1856.469061 -1867.137969 -1716.663821 36459 gdb_36460 C#CC1CCC1CC#N 2.73221 1.090690 0.840470 3.8080 82.33 -0.2716 0.0223 0.2940 1347.8684 0.147006 -364.786866 -364.777872 -364.776928 -364.821132 33.132 -1836.324767 -1846.679921 -1856.755833 -1715.205490 36460 gdb_36461 C#CC1CCN1CC#N 2.99299 1.098260 0.878000 4.2336 79.16 -0.2434 0.0072 0.2507 1296.4247 0.135028 -380.817684 -380.808765 -380.807821 -380.852001 32.234 -1707.059168 -1716.572205 -1726.055121 -1592.349268 36461 gdb_36462 C#CC1CNC1CC#N 2.90207 1.080690 0.857380 4.1676 79.17 -0.2440 0.0212 0.2652 1319.6957 0.135719 -380.827205 -380.818314 -380.817369 -380.861509 32.314 -1713.033682 -1722.564288 -1732.046577 -1598.315624 36462 gdb_36463 C#CC1COC1CC#N 2.88614 1.097560 0.854180 5.2038 75.20 -0.2721 0.0120 0.2841 1302.4821 0.122937 -400.706387 -400.697506 -400.696562 -400.741184 31.440 -1649.490238 -1658.138567 -1667.028487 -1541.819106 36463 gdb_36464 C#CC1OCC1CC#N 2.87179 1.091830 0.849270 3.0815 74.97 -0.2695 -0.0003 0.2692 1302.9520 0.122976 -400.703025 -400.694147 -400.693203 -400.737989 31.331 -1647.380552 -1656.030764 -1664.920684 -1539.814215 36464 gdb_36465 C#CCC1CCC1C#C 2.76137 1.079810 0.836420 0.6873 87.64 -0.2534 0.0384 0.2918 1380.2720 0.157195 -348.678095 -348.668725 -348.667781 -348.712494 35.284 -1916.674157 -1927.682548 -1938.351456 -1789.260965 36465 gdb_36466 C#CCC1CCC1C#N 2.79908 1.083300 0.841670 3.8407 82.07 -0.2701 0.0191 0.2892 1349.7223 0.147031 -364.786101 -364.777090 -364.776146 -364.820368 33.133 -1835.844723 -1846.189209 -1856.265121 -1714.726073 36466 gdb_36467 C#CCC1CNC1C#N 2.89283 1.083520 0.845030 4.3317 78.62 -0.2545 0.0077 0.2622 1327.4988 0.135705 -380.822396 -380.813519 -380.812575 -380.856547 32.329 -1710.015991 -1719.555383 -1729.038299 -1595.201924 36467 gdb_36468 C#CCC1COC1C#C 2.90465 1.081040 0.845770 1.4650 80.08 -0.2546 0.0138 0.2684 1334.8080 0.133222 -384.595383 -384.586127 -384.585182 -384.630545 33.448 -1728.438400 -1737.740593 -1747.222882 -1614.618935 36468 gdb_36469 C#CCC1COC1C#N 2.95129 1.081460 0.853170 3.9123 74.47 -0.2776 -0.0074 0.2702 1304.8741 0.122883 -400.700340 -400.691409 -400.690465 -400.735398 31.452 -1645.695691 -1654.312644 -1663.202564 -1538.188339 36469 gdb_36470 C#CCC1NCC1C#N 2.98139 1.071070 0.857470 4.5365 79.02 -0.2464 0.0183 0.2647 1324.3306 0.135746 -380.825572 -380.816690 -380.815746 -380.859796 32.297 -1712.008959 -1721.545214 -1731.028130 -1597.240701 36470 gdb_36471 C#CCC1OCC1C#C 2.90755 1.087520 0.849060 1.8020 80.49 -0.2495 0.0277 0.2772 1335.6167 0.133124 -384.598513 -384.589242 -384.588298 -384.633517 33.586 -1730.402503 -1739.695284 -1749.178200 -1616.483892 36471 gdb_36472 C#CCC1OCC1C#N 2.95292 1.090720 0.855020 2.7614 75.26 -0.2647 0.0067 0.2714 1305.6293 0.122874 -400.704534 -400.695627 -400.694683 -400.739356 31.478 -1648.327464 -1656.959477 -1665.849397 -1540.672019 36472 gdb_36473 C#CCN1CCC1C#C 3.10309 0.994770 0.806960 1.0909 85.63 -0.2289 0.0225 0.2513 1412.6253 0.145088 -364.711010 -364.701733 -364.700788 -364.745458 34.377 -1788.724445 -1798.902013 -1808.977298 -1667.719374 36473 gdb_36474 C#CCN1CCC1C#N 3.15982 0.992560 0.810330 4.2499 79.99 -0.2470 0.0031 0.2501 1383.4731 0.134896 -380.817588 -380.808665 -380.807721 -380.851881 32.278 -1706.998928 -1716.509454 -1725.992370 -1592.273967 36474 gdb_36475 N#CCC1CCC1C#N 2.86920 1.070180 0.858400 3.9826 76.72 -0.3173 0.0062 0.3235 1315.1593 0.136752 -380.893713 -380.885038 -380.884094 -380.927992 31.028 -1754.768050 -1764.434199 -1773.917115 -1640.034305 36475 gdb_36476 N#CCC1CNC1C#N 2.86769 1.094230 0.850050 4.3592 73.42 -0.2686 -0.0066 0.2620 1294.4881 0.125465 -396.929605 -396.921104 -396.920160 -396.963582 30.224 -1628.686432 -1637.572587 -1646.462507 -1520.140553 36476 gdb_36477 N#CCC1COC1C#N 2.92368 1.089590 0.855970 2.7333 69.35 -0.2961 -0.0218 0.2743 1274.4160 0.112587 -416.806438 -416.797862 -416.796918 -416.841413 29.393 -1563.668969 -1571.619508 -1579.916432 -1462.486908 36477 gdb_36478 N#CCC1NCC1C#N 2.95517 1.083370 0.863000 4.6565 73.78 -0.2619 0.0022 0.2641 1290.2171 0.125478 -396.933154 -396.924626 -396.923682 -396.967266 30.220 -1630.913461 -1639.782673 -1648.672593 -1522.452296 36478 gdb_36479 N#CCC1OCC1C#N 2.93465 1.100190 0.860000 4.1357 69.99 -0.2901 -0.0090 0.2811 1273.0525 0.112620 -416.810921 -416.802382 -416.801437 -416.845598 29.396 -1566.482092 -1574.455849 -1582.752146 -1465.113033 36479 gdb_36480 N#CCN1CCC1C#N 3.10022 1.001440 0.812870 4.5271 74.80 -0.2670 -0.0140 0.2530 1353.4172 0.124623 -396.923184 -396.914620 -396.913676 -396.957334 30.235 -1624.657197 -1633.503818 -1642.393738 -1516.219876 36480 gdb_36481 C#CCC1CCC2CC12 3.85351 1.012000 0.879890 0.8120 87.30 -0.2527 0.0596 0.3123 1359.6286 0.183524 -349.927366 -349.918842 -349.917898 -349.960610 33.667 -2072.751333 -2086.067702 -2097.922602 -1931.242406 36481 gdb_36482 C#CCC1CCC2OC12 4.01588 1.025670 0.892560 1.7468 80.03 -0.2559 0.0562 0.3121 1308.9582 0.159327 -385.854722 -385.846383 -385.845439 -385.887994 32.082 -1890.833337 -1902.488061 -1913.156969 -1762.456918 36482 gdb_36483 C#CCC1COC2CC12 3.98660 1.035960 0.901780 1.4272 79.79 -0.2312 0.0527 0.2839 1298.2676 0.159437 -385.841529 -385.833244 -385.832300 -385.874623 32.146 -1882.554610 -1894.243221 -1904.912129 -1754.066495 36483 gdb_36484 C#CCC1OCC2CC12 4.12273 1.048030 0.916950 2.1172 81.00 -0.2470 0.0597 0.3067 1292.9368 0.159332 -385.849132 -385.840836 -385.839892 -385.882253 32.087 -1887.325561 -1899.007269 -1909.676177 -1758.854389 36484 gdb_36485 C#CCC1OCC2NC12 4.16202 1.063610 0.927120 3.3974 77.94 -0.2390 0.0611 0.3001 1264.1223 0.147761 -401.888110 -401.879890 -401.878946 -401.921275 31.332 -1763.180436 -1774.020654 -1784.096566 -1641.114248 36485 gdb_36486 C#CCC1OCC2OC12 4.23656 1.067800 0.931540 2.4376 73.92 -0.2521 0.0572 0.3092 1241.9701 0.134928 -421.771090 -421.762956 -421.762012 -421.804253 30.542 -1702.020271 -1712.025902 -1721.508818 -1586.690392 36486 gdb_36487 N#CCC1CCC2CC12 3.86603 1.013930 0.882440 4.1510 82.23 -0.2790 0.0396 0.3186 1328.6876 0.173337 -366.036726 -366.028573 -366.027629 -366.069833 31.538 -1992.771546 -2005.431540 -2016.693444 -1857.554024 36487 gdb_36488 N#CCC1CCC2CN12 3.69086 1.087220 0.944610 5.4668 78.92 -0.2439 0.0378 0.2817 1260.2328 0.161566 -382.072509 -382.064524 -382.063579 -382.105457 30.655 -1866.621529 -1878.497765 -1889.166045 -1737.681608 36488 gdb_36489 N#CCC1CCC2NC12 3.94164 1.028790 0.894940 5.1292 79.01 -0.2498 0.0418 0.2915 1296.3888 0.162001 -382.079941 -382.071911 -382.070967 -382.113017 30.701 -1871.285176 -1883.133174 -1893.802082 -1742.425576 36489 gdb_36490 N#CCC1CCC2OC12 4.02103 1.030710 0.897510 3.8853 75.02 -0.2745 0.0359 0.3104 1275.8662 0.149145 -401.963513 -401.955553 -401.954609 -401.996617 29.945 -1810.496497 -1821.499867 -1831.575779 -1688.392031 36490 gdb_36491 N#CCC1CCN2CC12 4.06971 1.007580 0.885310 2.8325 78.57 -0.2430 0.0336 0.2766 1304.6396 0.161613 -382.071572 -382.063539 -382.062595 -382.104671 30.624 -1866.033553 -1877.879668 -1888.548576 -1737.188385 36491 gdb_36492 N#CCC1COC2CC12 4.00621 1.035750 0.903090 4.1716 74.79 -0.2442 0.0319 0.2761 1269.4140 0.149202 -401.949715 -401.941802 -401.940857 -401.982652 30.040 -1801.838128 -1812.870991 -1822.946275 -1679.628867 36492 gdb_36493 N#CCC1NCC2NC12 4.02572 1.067630 0.924800 5.4779 76.35 -0.2243 0.0421 0.2663 1250.2527 0.150166 -398.116986 -398.109002 -398.108057 -398.149972 30.277 -1745.927076 -1756.914758 -1766.990043 -1623.388373 36493 gdb_36494 N#CCC1NCC2OC12 4.10669 1.069730 0.927510 4.3526 72.27 -0.2357 0.0366 0.2722 1229.6916 0.137323 -418.000096 -417.992191 -417.991247 -418.033096 29.516 -1684.848487 -1694.997190 -1704.480106 -1569.056134 36494 gdb_36495 N#CCC1OCC2CC12 4.13307 1.053170 0.922220 5.4629 75.93 -0.2677 0.0392 0.3069 1259.9583 0.149185 -401.957980 -401.950072 -401.949127 -401.990918 29.939 -1807.024490 -1818.060490 -1828.135775 -1684.815857 36495 gdb_36496 N#CCC1OCC2NC12 4.15107 1.074360 0.936860 6.6252 72.87 -0.2579 0.0420 0.2999 1227.2889 0.137626 -417.997315 -417.989489 -417.988544 -418.030298 29.161 -1683.103385 -1693.301661 -1702.783950 -1567.300364 36496 gdb_36497 N#CCC1OCC2OC12 4.22831 1.077820 0.940680 5.2483 68.90 -0.2746 0.0364 0.3110 1205.9962 0.124751 -437.879497 -437.871747 -437.870803 -437.912495 28.401 -1621.442468 -1630.799882 -1639.689802 -1512.386424 36497 gdb_36498 N#CCN1CCC2CC12 4.22145 1.032680 0.942230 4.3528 79.11 -0.2231 0.0230 0.2462 1266.7227 0.161261 -382.060576 -382.052556 -382.051611 -382.093607 30.819 -1859.133464 -1870.987737 -1881.656018 -1730.245626 36498 gdb_36499 C#CCC1CC=CCO1 3.85420 1.020460 0.850280 1.5861 82.75 -0.2468 0.0204 0.2673 1355.4919 0.158817 -385.862929 -385.854273 -385.853329 -385.896472 32.962 -1895.983303 -1907.439107 -1918.108015 -1767.776939 36499 gdb_36500 C#CCC1CCC=CC1 3.69430 0.960360 0.808550 0.6769 89.64 -0.2377 0.0299 0.2675 1441.5191 0.183079 -349.945079 -349.936197 -349.935253 -349.978743 34.418 -2083.866400 -2096.958120 -2108.813020 -1942.621027 36500 gdb_36501 C#CCC1CCN=CO1 4.10298 1.000280 0.849820 2.0755 78.60 -0.2485 0.0244 0.2730 1340.3665 0.147970 -401.931105 -401.922615 -401.921671 -401.964670 31.736 -1790.160185 -1800.830976 -1810.906888 -1668.345001 36501 gdb_36502 C#CCC1COC=NC1 3.96249 0.995110 0.832070 1.7295 77.91 -0.2486 0.0224 0.2709 1343.9332 0.148281 -401.928345 -401.919860 -401.918916 -401.961860 31.634 -1788.428260 -1799.102188 -1809.178100 -1666.581700 36502 gdb_36503 N#CCC1CC=CCO1 3.88338 1.026470 0.853680 4.7462 77.76 -0.2580 0.0096 0.2676 1322.3779 0.148673 -401.971819 -401.963547 -401.962603 -402.005180 30.820 -1815.708587 -1826.516174 -1836.592086 -1693.765390 36503 gdb_36504 N#CCC1CCC=CC1 3.72577 0.961680 0.809420 4.0558 84.50 -0.2479 0.0198 0.2677 1410.8500 0.172939 -366.054122 -366.045617 -366.044673 -366.087634 32.274 -2003.687693 -2016.126804 -2027.388708 -1868.724312 36504 gdb_36505 N#CCC1CCN=CO1 4.14208 1.003340 0.851400 4.1148 73.62 -0.2612 0.0125 0.2737 1309.2839 0.137735 -418.038566 -418.030452 -418.029508 -418.071952 29.642 -1708.988759 -1719.006312 -1728.489228 -1593.438624 36505 gdb_36506 N#CCC1COC=NC1 4.00011 0.994610 0.832510 2.3380 73.00 -0.2612 0.0092 0.2705 1315.0211 0.138028 -418.035642 -418.027518 -418.026574 -418.069020 29.543 -1707.153922 -1717.165201 -1726.648117 -1591.598767 36506 gdb_36507 C1CN(CC=C1)CC#N 3.43764 1.073320 0.973950 3.2914 81.28 -0.2347 0.0167 0.2514 1261.8272 0.161267 -382.084254 -382.075916 -382.074972 -382.117508 31.371 -1873.991623 -1885.646347 -1896.315255 -1745.243719 36507 gdb_36508 C#CCC1CCCC=C1 3.86917 0.941760 0.801990 0.9151 90.73 -0.2377 0.0262 0.2640 1458.4486 0.183278 -349.944540 -349.935693 -349.934749 -349.978202 34.329 -2083.528173 -2096.641856 -2108.496756 -1942.281545 36508 gdb_36509 C#CCC1CCOC=N1 4.22883 0.963000 0.828980 2.5549 79.12 -0.2472 0.0210 0.2682 1364.9061 0.148124 -401.928993 -401.920528 -401.919584 -401.962517 31.702 -1788.834886 -1799.521364 -1809.597277 -1666.993974 36509 gdb_36510 C#CCC1COCC=C1 4.12703 0.950960 0.814130 0.8738 83.60 -0.2451 0.0179 0.2630 1398.8381 0.159200 -385.859316 -385.850698 -385.849754 -385.892840 32.773 -1893.716113 -1905.195763 -1915.864671 -1765.497827 36510 gdb_36511 C#CCC1OCCC=C1 4.03165 1.004540 0.845550 1.7860 83.92 -0.2462 0.0148 0.2610 1366.3130 0.158974 -385.862049 -385.853412 -385.852467 -385.895643 32.897 -1895.431095 -1906.898822 -1917.567103 -1767.256734 36511 gdb_36512 N#CCC1CCCC=C1 3.89220 0.943680 0.803110 4.3522 85.41 -0.2513 0.0132 0.2645 1427.0165 0.173105 -366.053414 -366.044942 -366.043998 -366.086921 32.199 -2003.243416 -2015.703235 -2026.965139 -1868.276898 36512 gdb_36513 N#CCC1CCOC=N1 4.25472 0.968040 0.831670 5.7322 73.96 -0.2650 0.0078 0.2728 1331.5081 0.138007 -418.037919 -418.029851 -418.028907 -418.071232 29.534 -1708.582760 -1718.629179 -1728.112095 -1592.986817 36513 gdb_36514 N#CCC1COCC=C1 4.15134 0.953210 0.815230 3.4306 78.41 -0.2596 0.0046 0.2642 1367.4508 0.148977 -401.967477 -401.959228 -401.958284 -402.000854 30.664 -1812.983943 -1823.805963 -1833.881875 -1691.050786 36514 gdb_36515 N#CCC1OCCC=C1 4.03839 1.010740 0.850450 5.1558 78.71 -0.2629 0.0015 0.2643 1332.1051 0.148814 -401.970906 -401.962653 -401.961709 -402.004320 30.760 -1815.135671 -1825.955181 -1836.031093 -1693.225732 36515 gdb_36516 C#CCC1CCCCC1 3.52403 0.924140 0.780200 0.7706 91.39 -0.2574 0.0562 0.3136 1516.5725 0.207094 -351.153957 -351.144853 -351.143908 -351.187734 35.816 -2214.596605 -2229.326124 -2242.366388 -2060.051179 36516 gdb_36517 C#CCC1CCCCO1 3.72429 0.971350 0.820700 1.8455 84.77 -0.2462 0.0583 0.3045 1433.3578 0.182946 -387.073247 -387.064354 -387.063410 -387.106966 34.346 -2027.617121 -2040.701311 -2052.556211 -1886.150237 36517 gdb_36518 C#CCC1CCCOC1 3.65151 0.951440 0.800470 1.6148 84.51 -0.2453 0.0523 0.2976 1448.9038 0.183242 -387.070342 -387.061491 -387.060547 -387.103989 34.192 -2025.794207 -2038.904753 -2050.759653 -1884.282143 36518 gdb_36519 C#CCC1CCOCC1 3.75771 0.926730 0.787600 0.8980 84.40 -0.2473 0.0518 0.2992 1458.5587 0.183237 -387.070899 -387.062070 -387.061126 -387.104494 34.166 -2026.143730 -2039.268081 -2051.122981 -1884.599035 36519 gdb_36520 C#CCC1CCOCO1 3.98895 0.971100 0.827680 1.8414 77.37 -0.2586 0.0525 0.3112 1379.4331 0.159387 -422.995777 -422.987223 -422.986279 -423.029267 32.498 -1842.670766 -1854.189949 -1864.858857 -1714.175120 36520 gdb_36521 C#CCC1COCCO1 3.96853 0.975870 0.829800 0.5669 77.80 -0.2378 0.0548 0.2926 1378.3355 0.158993 -422.987250 -422.978586 -422.977642 -423.020895 32.763 -1837.319997 -1848.770153 -1859.439061 -1708.921615 36521 gdb_36522 C#CCC1COCOC1 3.88617 0.962730 0.813370 1.6298 76.84 -0.2607 0.0479 0.3086 1387.3694 0.159671 -422.992247 -422.983707 -422.982763 -423.025713 32.374 -1840.455659 -1851.983627 -1862.652535 -1711.944953 36522 gdb_36523 C#CCC1OCCCO1 3.92619 1.007080 0.850550 2.1057 77.52 -0.2575 0.0572 0.3147 1362.1394 0.159179 -422.999125 -422.990560 -422.989616 -423.032606 32.613 -1844.771666 -1856.283946 -1866.952854 -1716.270373 36523 gdb_36524 C#CCN1CCOCC1 3.89029 0.976440 0.830140 0.9132 81.88 -0.2231 0.0395 0.2626 1387.6961 0.171451 -403.100858 -403.092205 -403.091261 -403.134261 33.154 -1896.339101 -1908.684713 -1919.946617 -1761.051298 36524 gdb_36525 C1CCC(CC1)CC#N 3.54773 0.925870 0.781360 4.1294 86.25 -0.3049 0.0366 0.3415 1484.7154 0.196999 -367.263239 -367.254527 -367.253583 -367.296829 33.648 -2134.567872 -2148.654194 -2161.102090 -1986.282476 36525 gdb_36526 N#CCC1CCCCO1 3.74786 0.976370 0.823680 5.0766 79.74 -0.2617 0.0383 0.3001 1399.7552 0.172792 -403.182416 -403.173905 -403.172960 -403.215960 32.213 -1947.517480 -1959.952198 -1971.213474 -1812.318156 36526 gdb_36527 N#CCC1CCCOC1 3.68493 0.950320 0.800450 4.7556 79.44 -0.2580 0.0319 0.2899 1419.6770 0.173049 -403.178689 -403.170209 -403.169265 -403.212190 32.071 -1945.178754 -1957.632925 -1968.894829 -1809.952447 36527 gdb_36528 C1COCCC1CC#N 3.78683 0.927540 0.788580 3.2305 79.34 -0.2589 0.0317 0.2906 1427.4447 0.173071 -403.179622 -403.171168 -403.170223 -403.213065 32.037 -1945.764219 -1958.234706 -1969.495982 -1810.501517 36528 gdb_36529 N#CCC1CCOCO1 4.01719 0.975560 0.830580 4.4649 72.41 -0.2769 0.0320 0.3089 1346.2791 0.149207 -439.104120 -439.095948 -439.095004 -439.137426 30.377 -1762.052802 -1772.922513 -1782.998425 -1639.819069 36529 gdb_36530 N#CCC1COCCN1 3.89587 0.952740 0.810290 4.1862 76.45 -0.2273 0.0334 0.2608 1387.2979 0.161600 -419.214639 -419.206259 -419.205315 -419.248092 31.502 -1819.133531 -1830.761273 -1841.430181 -1690.254477 36530 gdb_36531 N#CCC1COCCO1 3.99320 0.980890 0.832800 3.9407 72.89 -0.2522 0.0340 0.2862 1344.8338 0.148818 -439.095576 -439.087297 -439.086353 -439.129032 30.636 -1756.691365 -1767.493933 -1777.569845 -1634.551758 36531 gdb_36532 C1C(COCO1)CC#N 3.92098 0.961480 0.813300 3.7044 71.94 -0.2750 0.0268 0.3018 1358.5146 0.149407 -439.099770 -439.091590 -439.090646 -439.133106 30.286 -1759.323138 -1770.187829 -1780.263741 -1637.108230 36532 gdb_36533 C1COC(OC1)CC#N 3.95419 1.011990 0.853120 4.9321 72.59 -0.2772 0.0363 0.3135 1329.4384 0.148945 -439.107498 -439.099296 -439.098352 -439.140835 30.536 -1764.172528 -1775.023413 -1785.099325 -1641.958247 36533 gdb_36534 C1CCN(CC1)CC#N 3.64446 0.978340 0.827810 4.1942 83.81 -0.2347 0.0246 0.2593 1410.5450 0.185131 -383.292833 -383.284270 -383.283326 -383.326284 32.701 -2004.534202 -2017.824843 -2029.679743 -1862.538956 36534 gdb_36535 C1COCCN1CC#N 3.90023 0.978310 0.833650 3.2397 76.79 -0.2416 0.0187 0.2604 1356.2519 0.161225 -419.208186 -419.199896 -419.198952 -419.241456 31.077 -1815.084215 -1826.768433 -1837.437341 -1686.090328 36535 gdb_36536 C#CCN=C1OC2CC12 4.57509 0.888760 0.862980 2.8875 78.17 -0.2489 0.0117 0.2606 1368.6173 0.122728 -400.669582 -400.661312 -400.660368 -400.703850 30.601 -1626.394769 -1635.426506 -1644.316426 -1518.391685 36536 gdb_36537 N#CCN=C1CC2CN12 3.76415 1.138540 0.953300 1.3980 75.50 -0.2523 -0.0081 0.2443 1203.7710 0.124448 -396.889764 -396.881686 -396.880741 -396.923481 29.451 -1603.685846 -1612.837437 -1621.726729 -1494.976814 36537 gdb_36538 N#CCN=C1OC2CC12 4.57418 0.900220 0.873790 5.8752 73.04 -0.2754 -0.0059 0.2695 1327.2074 0.112518 -416.777744 -416.769870 -416.768926 -416.811937 28.426 -1545.663226 -1554.054276 -1562.351200 -1443.990453 36538 gdb_36539 C#CCN=C1CN=CN1 3.62614 1.146400 0.928960 2.8061 77.73 -0.2311 -0.0087 0.2223 1224.1803 0.124333 -396.909842 -396.901448 -396.900504 -396.943354 30.812 -1616.284971 -1625.238270 -1634.128190 -1507.447300 36539 gdb_36540 C1C(=NCC#N)NC=N1 3.68532 1.174440 0.923400 1.6855 73.15 -0.2422 -0.0198 0.2224 1194.2920 0.113976 -413.017766 -413.009709 -413.008765 -413.051330 28.786 -1535.404081 -1543.679670 -1551.976594 -1432.976415 36540 gdb_36541 C#CCN=C1C=CCO1 3.99605 0.990230 0.905000 3.5075 81.10 -0.2407 -0.0336 0.2071 1303.7081 0.123717 -400.726153 -400.717852 -400.716908 -400.760269 30.383 -1661.893581 -1670.905865 -1679.795785 -1553.795115 36541 gdb_36542 C1C=CC(=NCC#N)O1 3.82603 1.070470 0.941720 5.5449 75.50 -0.2590 -0.0474 0.2116 1227.8550 0.113526 -416.835437 -416.827547 -416.826603 -416.869107 28.213 -1581.866103 -1590.247113 -1598.544037 -1479.865142 36542 gdb_36543 C#CCN=C1CCCO1 3.86802 0.951100 0.866650 3.3961 80.18 -0.2405 0.0224 0.2628 1381.2695 0.147497 -401.930448 -401.921649 -401.920705 -401.965112 32.119 -1789.747912 -1800.224802 -1810.300714 -1668.622360 36543 gdb_36544 C#CCN=C1COCO1 4.07228 0.938690 0.863700 1.7074 72.67 -0.2511 0.0109 0.2620 1340.5478 0.123474 -437.848201 -437.839595 -437.838651 -437.883036 30.455 -1601.803946 -1610.624213 -1619.514133 -1493.900636 36544 gdb_36545 C#CCN=C1NCCO1 3.81161 0.958480 0.891350 3.9043 77.27 -0.2275 0.0457 0.2732 1346.9574 0.136487 -417.982654 -417.973974 -417.973029 -418.017265 31.479 -1673.903475 -1683.565859 -1693.048147 -1559.122039 36545 gdb_36546 C1CC(=NCC#N)OC1 3.71770 1.017930 0.898850 5.4667 74.92 -0.2687 0.0049 0.2736 1308.0420 0.137308 -418.039978 -418.031584 -418.030640 -418.074261 29.964 -1709.874801 -1719.716652 -1729.199568 -1594.887542 36546 gdb_36547 C1C(=NCC#N)OCO1 3.87762 1.017050 0.900650 3.6240 67.46 -0.2804 -0.0073 0.2732 1260.1583 0.113278 -453.956546 -453.948361 -453.947417 -453.990802 28.311 -1521.187238 -1529.382505 -1537.679429 -1419.297974 36547 gdb_36548 C1COC(=NCC#N)N1 3.87403 1.017590 0.903700 6.4913 72.22 -0.2428 0.0311 0.2739 1284.1195 0.126274 -434.092605 -434.084304 -434.083360 -434.126849 29.367 -1594.294546 -1603.305575 -1612.195495 -1485.660188 36548 gdb_36549 C#CCN=COC1CC1 3.76317 0.758040 0.658500 2.6247 81.40 -0.2480 0.0202 0.2682 1689.5526 0.144735 -401.885259 -401.875658 -401.874714 -401.921099 34.255 -1761.391408 -1771.365036 -1781.440948 -1641.003806 36549 gdb_36550 C1CC1OC=NCC#N 3.84765 0.761030 0.663240 2.0692 76.80 -0.2653 0.0022 0.2675 1652.7670 0.134481 -417.993253 -417.984015 -417.983070 -418.028953 32.173 -1680.554443 -1689.866677 -1699.348965 -1566.456364 36550 gdb_36551 C#CCCC#CC1CC1 8.04673 0.485330 0.474210 0.9659 94.24 -0.2325 0.0429 0.2753 2288.0171 0.157161 -348.684258 -348.674214 -348.673269 -348.721750 35.621 -1920.541495 -1931.126945 -1941.795225 -1795.069188 36551 gdb_36552 C#CCCC#CC1CN1 8.34581 0.483980 0.473650 1.2798 90.58 -0.2341 0.0281 0.2622 2253.3905 0.146067 -364.722930 -364.713056 -364.712112 -364.759994 34.583 -1796.204352 -1806.007298 -1816.083210 -1676.840845 36552 gdb_36553 C#CCCC#CC1CO1 9.22906 0.476110 0.467100 1.6931 86.75 -0.2512 0.0187 0.2699 2258.3950 0.133063 -384.601688 -384.591884 -384.590940 -384.639226 33.854 -1732.394844 -1741.353163 -1750.836079 -1620.066341 36553 gdb_36554 C1CC1C#CCCC#N 8.26066 0.481430 0.470950 4.5437 88.85 -0.2458 0.0252 0.2710 2258.4020 0.146940 -364.792402 -364.782731 -364.781787 -364.829787 33.515 -1839.798657 -1849.728987 -1859.804899 -1720.636581 36554 gdb_36555 N#CCCC#CC1CN1 8.36070 0.482130 0.471800 2.8670 85.16 -0.2454 0.0127 0.2581 2217.6926 0.135826 -380.830462 -380.820967 -380.820023 -380.867215 32.491 -1715.077478 -1724.229070 -1733.711986 -1601.896190 36555 gdb_36556 N#CCCC#CC1CO1 8.78245 0.479020 0.468840 3.7377 81.14 -0.2658 0.0040 0.2698 2207.5931 0.122833 -400.709102 -400.699673 -400.698728 -400.746547 31.760 -1651.193925 -1659.498379 -1668.387671 -1545.184437 36556 gdb_36557 C#CCC#CCCC#N 4.81180 0.525150 0.477640 3.8588 83.86 -0.2650 0.0164 0.2814 2147.9728 0.121728 -363.565289 -363.555223 -363.554279 -363.603580 34.162 -1697.625826 -1705.531184 -1714.421104 -1592.403234 36557 gdb_36558 C#CCCC#CCC#C 5.72593 0.494460 0.468360 0.4968 89.65 -0.2519 0.0338 0.2858 2249.4056 0.131964 -347.457523 -347.447091 -347.446147 -347.496038 36.266 -1778.605862 -1787.170732 -1796.653648 -1667.146458 36558 gdb_36559 C#CCCC#CCC#N 5.46716 0.504590 0.471300 3.6730 84.66 -0.2675 0.0134 0.2809 2191.6590 0.121695 -363.564526 -363.554466 -363.553522 -363.603254 34.161 -1697.147036 -1705.056160 -1713.946080 -1592.198666 36559 gdb_36560 C(CC#N)C#CCC#N 4.96875 0.521990 0.476520 4.0344 78.99 -0.2874 -0.0013 0.2861 2118.0695 0.111444 -379.671468 -379.661778 -379.660834 -379.709425 32.085 -1615.649932 -1622.902054 -1631.198978 -1516.595127 36560 gdb_36561 C#CC(CCC#N)C#C 2.66293 0.866400 0.683510 3.7209 81.23 -0.2775 0.0110 0.2885 1564.8564 0.121243 -363.555803 -363.546036 -363.545092 -363.591144 34.724 -1691.673275 -1699.766259 -1708.656179 -1584.599532 36561 gdb_36562 C#CC(CCC#N)C#N 2.72017 0.865610 0.685040 4.0022 76.05 -0.3004 -0.0082 0.2922 1539.7297 0.110903 -379.660489 -379.651059 -379.650115 -379.695703 32.676 -1608.760511 -1616.175785 -1624.472709 -1507.984448 36562 gdb_36563 C#CC(C#C)NCC#N 2.66397 0.911790 0.711630 3.9969 78.30 -0.2657 -0.0059 0.2598 1502.1232 0.109743 -379.585972 -379.576321 -379.575377 -379.621248 34.029 -1562.000423 -1569.277017 -1577.573941 -1461.263266 36563 gdb_36564 C#CC(NCC#N)C#N 2.68074 0.908200 0.710980 4.6723 73.02 -0.2853 -0.0261 0.2593 1479.1664 0.099412 -395.689285 -395.679984 -395.679040 -395.724404 31.982 -1478.226089 -1484.833131 -1492.537059 -1383.767787 36564 gdb_36565 C#CC(C#C)OCC#N 2.64456 0.951550 0.732150 4.5650 75.31 -0.2869 -0.0229 0.2640 1456.7819 0.096692 -399.457853 -399.448325 -399.447381 -399.493196 33.105 -1493.875536 -1500.340761 -1508.044689 -1399.917986 36565 gdb_36566 C#CC(OCC#N)C#N 2.69250 0.951090 0.733490 3.9261 70.28 -0.3088 -0.0434 0.2653 1432.3032 0.086222 -415.560107 -415.550886 -415.549942 -415.595326 31.177 -1409.436670 -1415.205360 -1422.316292 -1321.778683 36566 gdb_36567 C#CCCC(C#C)C#C 2.64926 0.865550 0.682460 0.3147 86.49 -0.2593 0.0254 0.2847 1599.0412 0.131412 -347.447781 -347.437620 -347.436676 -347.483313 36.913 -1772.492669 -1781.227595 -1790.710511 -1659.161406 36567 gdb_36568 C#CCCC(C#C)C#N 2.70893 0.864600 0.684590 3.4824 81.33 -0.2722 0.0057 0.2779 1572.8999 0.121133 -363.553897 -363.544089 -363.543145 -363.589294 34.796 -1690.477243 -1698.544499 -1707.434419 -1583.438640 36568 gdb_36569 C#CCNC(C#C)C#C 2.89634 1.054810 0.817090 0.4807 81.50 -0.2413 0.0126 0.2540 1364.5580 0.119897 -363.477011 -363.466925 -363.465981 -363.513120 36.333 -1642.230586 -1650.123394 -1659.013314 -1535.638770 36569 gdb_36570 C#CCNC(C#C)C#N 2.80458 1.088270 0.812540 4.2443 76.16 -0.2620 -0.0062 0.2558 1334.4722 0.109603 -379.582984 -379.573251 -379.572307 -379.619029 34.238 -1560.125426 -1567.350565 -1575.647489 -1459.870823 36570 gdb_36571 C#CCNC(C#N)C#N 2.90636 1.109420 0.829850 4.3215 71.56 -0.2816 -0.0269 0.2547 1291.4896 0.099231 -395.685988 -395.676632 -395.675687 -395.721481 32.221 -1476.157192 -1482.729721 -1490.433021 -1381.933578 36571 gdb_36572 C#CCOC(C#C)C#C 2.64375 0.948010 0.730120 1.3165 80.57 -0.2655 -0.0054 0.2601 1490.0412 0.106973 -383.352835 -383.342935 -383.341990 -383.388319 35.216 -1576.579967 -1583.700939 -1591.997236 -1476.333522 36572 gdb_36573 C#CCOC(C#C)C#N 2.69360 0.947150 0.732590 3.0012 75.59 -0.2788 -0.0255 0.2533 1464.3300 0.096550 -399.456970 -399.447388 -399.446444 -399.492347 33.224 -1493.321445 -1499.752785 -1507.456713 -1399.385231 36573 gdb_36574 C#CCOC(C#N)C#N 2.69069 0.949750 0.734100 4.3331 70.51 -0.2918 -0.0487 0.2431 1438.1603 0.086042 -415.556870 -415.547605 -415.546661 -415.592122 31.308 -1407.405423 -1413.146503 -1420.257435 -1319.768144 36574 gdb_36575 C(C#N)NC(C#N)C#N 2.71038 0.911230 0.712770 2.6078 68.14 -0.3076 -0.0472 0.2604 1453.9539 0.088823 -411.789746 -411.780734 -411.779790 -411.824743 30.167 -1392.662099 -1398.561311 -1405.672243 -1304.504615 36575 gdb_36576 C#CC1(CC1)NCC#N 2.92907 0.959590 0.793100 4.3334 80.07 -0.2412 0.0154 0.2566 1422.0700 0.134207 -380.816003 -380.806720 -380.805776 -380.850625 34.027 -1706.004326 -1715.288949 -1724.771865 -1591.485816 36576 gdb_36577 C#CC1(CC1)OCC#N 2.46401 1.253930 1.049580 2.9780 75.39 -0.2581 0.0035 0.2616 1184.2899 0.121611 -400.694621 -400.685571 -400.684627 -400.729054 32.993 -1642.106967 -1650.649247 -1659.539167 -1534.207422 36577 gdb_36578 C#CC1(CC1)CCC#N 2.87676 0.918620 0.762460 4.1944 83.19 -0.2577 0.0307 0.2884 1480.1947 0.146033 -364.786597 -364.777199 -364.776255 -364.821343 34.495 -1836.155967 -1846.257607 -1856.333519 -1715.337895 36578 gdb_36579 C#CC1(CCC#N)CN1 2.94945 0.922750 0.768050 5.0787 79.84 -0.2567 0.0196 0.2762 1453.0231 0.134862 -380.827670 -380.818416 -380.817471 -380.862411 33.501 -1713.325473 -1722.628294 -1732.110583 -1598.881637 36579 gdb_36580 C#CC1(CCC#N)CO1 2.95919 0.933250 0.772610 4.1196 75.75 -0.2788 0.0073 0.2861 1428.6650 0.121882 -400.706429 -400.697264 -400.696319 -400.741186 32.769 -1649.516593 -1657.986710 -1666.876002 -1541.820361 36580 gdb_36581 C#CCCC1(CC1)C#C 2.88411 0.914860 0.761070 0.9760 88.35 -0.2447 0.0460 0.2907 1514.2139 0.156187 -348.677757 -348.667966 -348.667022 -348.712699 36.672 -1916.462059 -1927.206268 -1937.875176 -1789.389604 36581 gdb_36582 C#CCCC1(CC1)C#N 2.95402 0.910580 0.762690 3.8903 82.80 -0.2675 0.0278 0.2954 1490.2277 0.146086 -364.785474 -364.776059 -364.775115 -364.820275 34.432 -1835.451275 -1845.542247 -1855.618159 -1714.667715 36582 gdb_36583 C#CCCC1(CN1)C#C 2.90626 0.925510 0.765770 1.3769 84.60 -0.2484 0.0369 0.2853 1485.2215 0.144910 -364.715038 -364.705429 -364.704485 -364.749866 35.651 -1791.252051 -1801.221286 -1811.297198 -1670.485434 36583 gdb_36584 C#CCCC1(CN1)C#N 2.97520 0.921480 0.767540 4.5290 79.17 -0.2722 0.0166 0.2888 1461.3949 0.134627 -380.821202 -380.811935 -380.810991 -380.855904 33.552 -1709.266745 -1718.561408 -1728.044324 -1594.798436 36584 gdb_36585 C#CCCC1(CO1)C#C 2.96697 0.928920 0.770330 1.6942 80.89 -0.2586 0.0191 0.2777 1463.4353 0.132061 -384.598115 -384.588560 -384.587616 -384.633065 34.930 -1730.152755 -1739.267323 -1748.750239 -1616.200258 36585 gdb_36586 C#CCCC1(CO1)C#N 3.04074 0.923940 0.771670 3.5255 75.63 -0.2719 -0.0028 0.2691 1440.4793 0.121726 -400.702277 -400.693059 -400.692114 -400.737098 32.871 -1646.911176 -1655.348034 -1664.237327 -1539.255104 36586 gdb_36587 C#CCNC1(CC1)C#N 2.57926 1.165430 0.990640 4.4368 78.13 -0.2435 0.0192 0.2627 1242.3560 0.134460 -380.816922 -380.807658 -380.806714 -380.851687 34.041 -1706.581007 -1715.877552 -1725.360468 -1592.152230 36587 gdb_36588 C#CCOC1(CC1)C#C 2.94130 1.001370 0.819090 1.2274 82.04 -0.2475 0.0208 0.2683 1402.3873 0.131704 -384.587586 -384.578076 -384.577132 -384.622359 35.137 -1723.545712 -1732.688518 -1742.171434 -1609.482146 36588 gdb_36589 C#CCOC1(CC1)C#N 3.00632 0.996790 0.821250 3.4868 76.69 -0.2738 0.0028 0.2766 1378.4698 0.121397 -400.693451 -400.684274 -400.683330 -400.728118 33.049 -1641.372781 -1649.835368 -1658.725288 -1533.620073 36589 gdb_36590 C1CC1(CCC#N)C#N 2.94767 0.913710 0.763560 4.6016 77.66 -0.3019 0.0132 0.3151 1457.1299 0.135861 -380.892959 -380.883918 -380.882973 -380.927585 32.328 -1754.294908 -1763.731389 -1773.213677 -1639.778908 36590 gdb_36591 N#CCCC1(CN1)C#N 2.96878 0.924780 0.768480 4.0953 74.07 -0.2905 0.0042 0.2947 1428.4595 0.124361 -396.927985 -396.919088 -396.918144 -396.962501 31.474 -1627.669867 -1636.307529 -1645.197449 -1519.462215 36591 gdb_36592 N#CCCC1(CO1)C#N 3.03491 0.927210 0.773280 3.9110 70.51 -0.3171 -0.0153 0.3019 1406.8747 0.111480 -416.809107 -416.800263 -416.799318 -416.843747 30.776 -1565.343791 -1573.126157 -1581.422454 -1463.951514 36592 gdb_36593 C1CC1(C#N)NCC#N 2.56540 1.190210 1.009880 3.4110 73.21 -0.2633 0.0028 0.2661 1203.0125 0.124140 -396.924089 -396.915186 -396.914241 -396.958541 32.023 -1625.225092 -1633.858988 -1642.748281 -1516.977280 36593 gdb_36594 C1CC1(C#N)OCC#N 2.51091 1.254960 1.053550 2.4752 70.01 -0.2953 -0.0148 0.2805 1158.6197 0.111295 -416.799067 -416.790354 -416.789410 -416.833328 30.931 -1559.043600 -1566.908171 -1575.205095 -1457.413498 36594 gdb_36595 C#CCCC12CC(C1)C2 5.09342 0.764560 0.751310 0.6913 89.75 -0.2573 0.0590 0.3162 1577.7297 0.182314 -349.876789 -349.868021 -349.867077 -349.910840 33.896 -2041.013811 -2054.177067 -2066.031967 -1900.011283 36595 gdb_36596 C#CCCC12CC(C1)O2 5.27055 0.790520 0.775500 1.9716 82.38 -0.2375 0.0560 0.2935 1506.2302 0.157571 -385.791911 -385.783232 -385.782288 -385.825944 32.985 -1851.418869 -1862.860240 -1873.529148 -1723.519984 36596 gdb_36597 C#CCCC12CN(C1)C2 5.34528 0.754900 0.741730 1.1965 85.72 -0.2291 0.0524 0.2815 1568.3383 0.170791 -365.899652 -365.890989 -365.890045 -365.933715 33.029 -1906.756378 -1919.096342 -1930.358246 -1772.138754 36597 gdb_36598 C#CCNC12CN(C1)C2 3.43117 1.117280 0.999240 1.9183 80.77 -0.2294 0.0381 0.2675 1236.7003 0.159693 -381.940541 -381.932144 -381.931199 -381.974294 32.329 -1783.810422 -1795.428123 -1806.096404 -1655.375645 36598 gdb_36599 C#CCOC12CC(C1)C2 5.26757 0.830020 0.816090 1.2763 83.04 -0.2535 0.0346 0.2880 1455.2900 0.158140 -385.793393 -385.784893 -385.783949 -385.827429 32.353 -1852.348837 -1863.902533 -1874.571441 -1724.451835 36599 gdb_36600 C#CCOC12CN(C1)C2 5.52715 0.819150 0.805360 1.3720 79.58 -0.2470 0.0286 0.2757 1446.1057 0.146630 -401.818707 -401.810306 -401.809362 -401.852754 31.469 -1719.629429 -1730.356068 -1740.431980 -1598.116703 36600 gdb_36601 N#CCCC12CC(C1)C2 5.09993 0.763890 0.750900 4.1460 84.54 -0.3036 0.0385 0.3421 1544.2966 0.172144 -365.985715 -365.977326 -365.976382 -366.019605 31.758 -1960.761685 -1973.273587 -1984.535491 -1826.035502 36601 gdb_36602 N#CCCC12CC(C1)O2 5.27930 0.791730 0.777020 4.7119 77.17 -0.2498 0.0356 0.2854 1470.5692 0.147390 -401.900446 -401.892150 -401.891206 -401.934290 30.856 -1770.921387 -1781.713914 -1791.789826 -1649.281277 36602 gdb_36603 N#CCCC12CN(C1)C2 5.35028 0.753710 0.740810 2.2970 80.68 -0.2410 0.0318 0.2728 1535.6579 0.160588 -382.007951 -381.999662 -381.998718 -382.041851 30.915 -1826.110803 -1837.796276 -1848.465184 -1697.768270 36603 gdb_36604 N#CCNC12CC(C1)C2 5.20861 0.798850 0.785510 4.1394 81.43 -0.2438 0.0235 0.2673 1477.9032 0.160660 -382.022216 -382.013963 -382.013018 -382.056009 31.193 -1835.062219 -1846.770282 -1857.438563 -1706.652543 36604 gdb_36605 N#CCNC12CN(C1)C2 5.46571 0.787920 0.774800 2.4501 77.90 -0.2460 0.0171 0.2632 1469.3917 0.149062 -398.045963 -398.037792 -398.036848 -398.079828 30.361 -1701.359504 -1712.229843 -1722.305755 -1579.372382 36605 gdb_36606 N#CCOC12CC(C1)C2 5.27749 0.829120 0.815560 4.6389 77.81 -0.2759 0.0118 0.2877 1424.3876 0.147853 -401.899189 -401.891049 -401.890104 -401.933124 30.288 -1770.132608 -1781.023027 -1791.098311 -1648.549602 36606 gdb_36607 N#CCOC12CN(C1)C2 5.53407 0.817740 0.804370 3.0252 74.56 -0.2607 0.0059 0.2666 1415.7997 0.136306 -417.923916 -417.915865 -417.914921 -417.957879 29.431 -1637.044852 -1647.101938 -1656.584854 -1521.856790 36607 gdb_36608 C#CCCC12CC1CC2 4.98104 0.751050 0.718320 0.7238 89.46 -0.2446 0.0598 0.3043 1625.4114 0.181733 -349.897018 -349.887846 -349.886902 -349.931476 34.910 -2053.707690 -2066.617433 -2078.472333 -1912.960559 36608 gdb_36609 C#CCCC12CC1CO2 5.06517 0.783950 0.745940 1.8549 82.36 -0.2353 0.0575 0.2929 1543.4500 0.157607 -385.814527 -385.805605 -385.804661 -385.848849 33.421 -1865.610612 -1876.899499 -1887.568407 -1737.893078 36609 gdb_36610 C#CCCC12CC1OC2 5.28983 0.741620 0.709830 1.1441 81.70 -0.2342 0.0524 0.2866 1589.0614 0.157605 -385.809734 -385.800811 -385.799867 -385.844086 33.358 -1862.602962 -1873.891221 -1884.560129 -1734.904253 36610 gdb_36611 C#CCCC12CCC1O2 5.49535 0.757700 0.727130 1.8487 82.14 -0.2496 0.0555 0.3051 1575.4382 0.157391 -385.822927 -385.813942 -385.812997 -385.857335 33.555 -1870.881688 -1882.131042 -1892.799322 -1743.218119 36611 gdb_36612 C#CCNC12CC1OC2 3.32576 1.122170 0.944120 1.7648 76.88 -0.2218 0.0382 0.2600 1249.7632 0.146414 -401.847687 -401.839019 -401.838075 -401.881631 32.699 -1737.814639 -1748.373733 -1758.449645 -1616.237281 36612 gdb_36613 C#CCOC12CC1CC2 5.16020 0.818140 0.780740 1.0579 82.90 -0.2480 0.0341 0.2821 1497.8016 0.157288 -385.808627 -385.799696 -385.798752 -385.843037 33.469 -1861.908309 -1873.191549 -1883.860457 -1734.245996 36613 gdb_36614 C#CCOC12CC1OC2 5.49688 0.807190 0.771230 1.8517 75.36 -0.2379 0.0256 0.2635 1462.5321 0.133112 -421.719258 -421.710569 -421.709625 -421.753545 31.953 -1669.495225 -1679.152588 -1688.635504 -1554.870666 36614 gdb_36615 N#CCCC12CC1CC2 5.00249 0.750060 0.716940 4.1425 84.29 -0.2619 0.0392 0.3011 1592.5837 0.171592 -366.006054 -365.997268 -365.996324 -366.040322 32.762 -1973.524590 -1985.787371 -1997.049275 -1839.035606 36615 gdb_36616 N#CCCC12CC1CO2 5.07413 0.785430 0.746240 4.6722 77.20 -0.2475 0.0372 0.2847 1508.0704 0.147455 -401.923267 -401.914734 -401.913789 -401.957392 31.272 -1785.241770 -1795.885577 -1805.960862 -1663.777990 36616 gdb_36617 N#CCCC12CC1OC2 5.31643 0.739930 0.707990 2.5560 76.65 -0.2463 0.0317 0.2780 1557.1025 0.147430 -401.917986 -401.909448 -401.908504 -401.952129 31.231 -1781.927895 -1792.568565 -1802.644477 -1660.475410 36617 gdb_36618 N#CCCC12CCC1N2 5.29458 0.752300 0.721190 5.0016 80.67 -0.2643 0.0390 0.3033 1567.1570 0.160292 -382.050430 -382.041796 -382.040852 -382.084634 31.866 -1852.766758 -1864.235740 -1874.904648 -1724.614988 36618 gdb_36619 N#CCCC12CCC1O2 5.53383 0.757210 0.726780 4.3225 76.98 -0.2635 0.0348 0.2982 1541.4622 0.147218 -401.931368 -401.922771 -401.921827 -401.965564 31.418 -1790.325220 -1800.928867 -1811.004779 -1668.905994 36619 gdb_36620 N#CCCC12CN1CC2 5.14061 0.757080 0.724890 4.4442 80.20 -0.2445 0.0353 0.2799 1560.1580 0.160008 -382.043723 -382.035085 -382.034140 -382.077965 31.848 -1848.558055 -1860.024527 -1870.692808 -1720.430130 36620 gdb_36621 N#CCNC12CC1CC2 5.15941 0.783870 0.749630 4.1020 81.22 -0.2418 0.0242 0.2660 1524.7107 0.160005 -382.041151 -382.032492 -382.031548 -382.075316 32.221 -1846.944102 -1858.397396 -1869.066304 -1718.767859 36621 gdb_36622 N#CCNC12CC1OC2 5.48032 0.773740 0.740650 2.5170 73.65 -0.2386 0.0167 0.2552 1488.8310 0.135773 -417.952513 -417.944093 -417.943149 -417.986527 30.759 -1654.989727 -1664.815262 -1674.298178 -1539.833667 36622 gdb_36623 N#CCOC12CC1CC2 5.18022 0.817640 0.779880 4.4514 77.69 -0.2662 0.0113 0.2774 1466.5710 0.147032 -401.914516 -401.905958 -401.905014 -401.948771 31.387 -1779.750438 -1790.378558 -1800.454470 -1658.368235 36623 gdb_36624 N#CCOC12CC1OC2 4.01394 1.054590 0.933960 2.5964 68.72 -0.2477 0.0021 0.2497 1222.4629 0.123073 -437.824917 -437.816685 -437.815741 -437.858940 29.826 -1587.193027 -1596.247982 -1605.137902 -1478.780179 36624 gdb_36625 C#CCCC1=CCCC1 5.44823 0.685240 0.643590 0.7840 92.34 -0.2300 0.0256 0.2556 1767.0521 0.182343 -349.943164 -349.933737 -349.932793 -349.978284 34.910 -2082.664720 -2095.414448 -2107.269348 -1942.333000 36625 gdb_36626 C#CCCC1=CCOC1 5.93388 0.682850 0.642310 1.2589 85.25 -0.2301 0.0144 0.2445 1717.0399 0.158037 -385.859508 -385.850188 -385.849244 -385.894878 33.337 -1893.836595 -1904.875733 -1915.544641 -1766.776690 36626 gdb_36627 C#CCCC1=NCCO1 6.28716 0.719640 0.656180 1.8132 79.66 -0.2457 0.0254 0.2710 1665.7841 0.147157 -401.938800 -401.929642 -401.928698 -401.974180 32.259 -1794.988867 -1805.240482 -1815.316394 -1674.312611 36627 gdb_36628 C#CCNC1=NCCO1 3.95742 0.892650 0.864560 1.3587 75.98 -0.2196 0.0358 0.2554 1394.5164 0.136451 -417.987302 -417.978367 -417.977423 -418.022664 31.563 -1676.820137 -1686.322506 -1695.805422 -1562.509960 36628 gdb_36629 C#CCOC1=NCCC1 6.11717 0.767840 0.695500 1.0453 81.04 -0.2499 0.0293 0.2792 1595.6149 0.147351 -401.931158 -401.922280 -401.921336 -401.965702 32.138 -1790.193443 -1800.620760 -1810.696672 -1668.992590 36629 gdb_36630 C#CCOC1=NCCN1 6.43017 0.783060 0.709700 1.6080 77.12 -0.2191 0.0266 0.2457 1549.1255 0.136365 -417.981177 -417.972459 -417.971515 -418.015585 31.438 -1672.976645 -1682.615183 -1692.098099 -1558.067824 36630 gdb_36631 C1CC=C(C1)CCC#N 5.44678 0.684010 0.642380 4.2848 86.98 -0.2435 0.0118 0.2553 1733.2386 0.172165 -366.051972 -366.042927 -366.041983 -366.086901 32.779 -2002.338548 -2014.438804 -2025.700708 -1868.264348 36631 gdb_36632 C1C=C(CO1)CCC#N 5.92689 0.681450 0.641210 2.9201 79.95 -0.2417 0.0003 0.2420 1683.3923 0.147826 -401.967498 -401.958556 -401.957612 -402.002674 31.227 -1812.997120 -1823.384277 -1833.460189 -1692.192853 36632 gdb_36633 C1COC(=N1)CCC#N 6.30643 0.719470 0.656270 5.0863 74.43 -0.2580 0.0120 0.2699 1629.5169 0.136972 -418.047297 -418.038527 -418.037583 -418.082460 30.137 -1714.467540 -1724.073447 -1733.556363 -1600.032488 36633 gdb_36634 C1COC(=N1)NCC#N 6.14092 0.764050 0.700790 4.2257 72.16 -0.2356 0.0160 0.2517 1539.3508 0.125858 -434.093462 -434.084806 -434.083862 -434.128607 29.731 -1594.832321 -1603.620585 -1612.510505 -1486.763349 36634 gdb_36635 N#CCOC1=NCCC1 6.13723 0.768010 0.695820 4.3328 75.72 -0.2672 0.0067 0.2739 1561.4175 0.137040 -418.036347 -418.027835 -418.026891 -418.070751 30.082 -1707.596316 -1717.364121 -1726.847037 -1592.684985 36635 gdb_36636 N#CCOC1=NCCN1 6.44487 0.783640 0.710500 4.3259 71.86 -0.2328 0.0040 0.2368 1514.5473 0.126032 -434.086107 -434.077746 -434.076802 -434.120406 29.416 -1590.216993 -1599.190371 -1608.080291 -1481.617147 36636 gdb_36637 C#CCCC1C2CC1C2 5.50039 0.723000 0.710680 0.7756 89.72 -0.2575 0.0591 0.3167 1645.8092 0.182708 -349.869338 -349.860674 -349.859730 -349.903422 33.454 -2036.338241 -2049.566758 -2061.421658 -1895.356422 36637 gdb_36638 C#CCCC1C2CC1O2 5.72172 0.713630 0.700690 1.3248 81.81 -0.2381 0.0512 0.2893 1616.2161 0.157960 -385.780633 -385.772039 -385.771095 -385.814774 32.501 -1844.341822 -1855.836532 -1866.505440 -1716.510709 36638 gdb_36639 C#CCNC1C2CC1O2 3.34571 1.094850 0.964920 2.0420 76.81 -0.2272 0.0366 0.2638 1249.3352 0.146750 -401.819887 -401.811530 -401.810585 -401.853721 31.844 -1720.369889 -1731.124139 -1741.199423 -1598.723505 36639 gdb_36640 C#CCOC1C2CC1C2 5.70544 0.799440 0.781770 1.1952 83.03 -0.2538 0.0343 0.2881 1498.7245 0.158389 -385.787379 -385.778954 -385.778010 -385.821380 31.884 -1848.574998 -1860.175757 -1870.844665 -1720.656033 36640 gdb_36641 C#CCOC1C2CC1O2 5.91837 0.786680 0.766670 1.4807 75.47 -0.2425 0.0249 0.2675 1474.6847 0.133665 -421.697432 -421.689081 -421.688137 -421.731454 30.898 -1655.799213 -1665.668675 -1675.151591 -1541.008364 36641 gdb_36642 N#CCCC1C2CC1C2 5.52232 0.721790 0.710280 4.2181 84.52 -0.3047 0.0385 0.3432 1611.9602 0.172559 -365.978329 -365.970053 -365.969109 -366.012214 31.311 -1956.126903 -1968.709714 -1979.971618 -1821.397583 36642 gdb_36643 N#CCCC1C2CC1O2 5.74764 0.711510 0.699050 2.3334 76.76 -0.2494 0.0304 0.2798 1584.3286 0.147769 -401.888877 -401.880664 -401.879720 -401.922831 30.377 -1763.661735 -1774.506346 -1784.582258 -1642.090652 36643 gdb_36644 N#CCCC1C2CN1C2 5.60061 0.752050 0.745610 4.7098 81.06 -0.2424 0.0385 0.2808 1537.4339 0.161012 -382.003603 -381.995460 -381.994516 -382.037406 30.472 -1823.382394 -1835.159483 -1845.828391 -1694.978993 36644 gdb_36645 N#CCCN1C2CC1C2 5.69201 0.751230 0.732550 4.5384 81.79 -0.2332 0.0389 0.2722 1551.8630 0.160129 -382.005496 -381.997285 -381.996341 -382.039276 30.898 -1824.570269 -1836.304687 -1846.973595 -1696.152434 36645 gdb_36646 N#CCNC1C2CC1C2 5.67342 0.757250 0.742860 4.3010 81.40 -0.2404 0.0239 0.2643 1539.9617 0.160972 -382.014645 -382.006471 -382.005526 -382.048429 30.793 -1830.311349 -1842.068985 -1852.737265 -1701.896024 36646 gdb_36647 N#CCNC1C2CC1O2 5.91805 0.742420 0.725620 2.5962 73.92 -0.2437 0.0154 0.2591 1520.9012 0.136145 -417.924735 -417.916626 -417.915681 -417.958553 29.872 -1637.558782 -1647.579473 -1657.061761 -1522.279731 36647 gdb_36648 N#CCOC1C2CC1C2 3.45341 1.135700 1.005730 3.0679 76.20 -0.2779 0.0109 0.2888 1212.9968 0.148369 -401.894872 -401.886935 -401.885990 -401.928514 29.756 -1767.423652 -1778.441455 -1788.516739 -1645.656785 36648 gdb_36649 N#CCOC1C2CC1O2 3.47018 1.148010 1.012050 3.0046 68.70 -0.2512 0.0010 0.2522 1168.8444 0.123612 -437.804592 -437.796736 -437.795792 -437.838189 28.775 -1574.438906 -1583.729805 -1592.619725 -1465.758740 36649 gdb_36650 C#CCCC1C2CCC12 4.13957 0.781980 0.756250 1.0637 88.43 -0.2488 0.0587 0.3075 1581.0087 0.182251 -349.891581 -349.882565 -349.881621 -349.926015 34.419 -2050.295924 -2063.303558 -2075.158458 -1909.533732 36650 gdb_36651 C#CCCC1C2COC12 4.42766 0.782380 0.754130 2.0551 81.34 -0.2378 0.0558 0.2936 1542.1609 0.158090 -385.806848 -385.798032 -385.797088 -385.841365 32.851 -1860.791971 -1872.147374 -1882.816282 -1733.196801 36651 gdb_36652 C#CCOC1C2CCC12 3.06260 1.234040 1.048210 1.0106 80.02 -0.2429 0.0330 0.2758 1199.2811 0.158180 -385.806218 -385.797542 -385.796598 -385.840186 32.715 -1860.396640 -1871.839894 -1882.508802 -1732.456968 36652 gdb_36653 C#CCOC1C2COC12 4.23197 0.933450 0.891220 1.6684 74.50 -0.2336 0.0314 0.2650 1331.4871 0.133932 -421.718323 -421.709839 -421.708895 -421.752331 31.157 -1668.908504 -1678.694507 -1688.177423 -1554.108870 36653 gdb_36654 N#CCCC1C2CCC12 4.16371 0.781990 0.756770 4.4749 83.32 -0.2649 0.0383 0.3032 1546.9046 0.172051 -366.000769 -365.992128 -365.991183 -366.035050 32.293 -1970.208205 -1982.561975 -1993.823251 -1835.727379 36654 gdb_36655 N#CCCC1C2CCN12 4.32446 0.803960 0.778060 3.5965 79.48 -0.2412 0.0334 0.2747 1491.9699 0.160458 -382.037425 -382.028960 -382.028015 -382.071443 31.415 -1844.606004 -1856.181035 -1866.849315 -1716.337516 36655 gdb_36656 N#CCCC1C2COC12 4.45708 0.784530 0.757350 5.0759 76.23 -0.2490 0.0360 0.2850 1504.1688 0.147942 -401.915768 -401.907342 -401.906397 -401.950111 30.700 -1780.536080 -1791.247031 -1801.322315 -1659.209097 36656 gdb_36657 N#CCCN1C2CCC12 4.35263 0.805510 0.780030 4.3843 80.36 -0.2523 0.0361 0.2884 1494.1549 0.160026 -382.037045 -382.028563 -382.027618 -382.071238 31.452 -1844.367550 -1855.931914 -1866.600194 -1716.208877 36657 gdb_36658 N#CCNC1C2CCC12 2.96724 1.235600 1.036700 2.8558 78.52 -0.2311 0.0263 0.2574 1196.7120 0.160663 -382.035899 -382.027419 -382.026475 -382.069764 31.777 -1843.648425 -1855.214043 -1865.882951 -1715.283929 36658 gdb_36659 N#CCNC1C2COC12 2.97893 1.303390 1.082370 2.6434 71.16 -0.2330 0.0223 0.2554 1123.4440 0.136818 -417.952251 -417.944138 -417.943194 -417.985593 30.000 -1654.825319 -1664.843500 -1674.326416 -1539.247574 36659 gdb_36660 N#CCOC1C2CCC12 3.07443 1.256760 1.065470 2.9837 75.32 -0.2588 0.0120 0.2708 1162.8753 0.147856 -401.913067 -401.904734 -401.903790 -401.946889 30.713 -1778.841178 -1789.610487 -1799.686399 -1657.187263 36660 gdb_36661 N#CCOC1C2COC12 4.22347 0.945100 0.900950 5.0668 69.32 -0.2494 0.0093 0.2587 1290.5240 0.123693 -437.824333 -437.816237 -437.815293 -437.858126 29.077 -1586.826561 -1595.966858 -1604.856778 -1478.269387 36661 gdb_36662 C#CC1CC1CCC#N 3.11787 0.793200 0.671280 4.2452 83.18 -0.2543 0.0330 0.2873 1624.5483 0.146290 -364.785767 -364.776350 -364.775406 -364.820968 34.108 -1835.635135 -1845.724852 -1855.800764 -1715.102579 36662 gdb_36663 C#CC1CC1NCC#N 2.94822 0.899430 0.736420 4.3637 80.02 -0.2402 0.0228 0.2630 1492.9367 0.134707 -380.818426 -380.809161 -380.808217 -380.853416 33.499 -1707.524780 -1716.820698 -1726.303614 -1593.237193 36663 gdb_36664 C#CC1CC1OCC#N 2.15233 1.494140 1.032540 3.4213 74.87 -0.2424 0.0089 0.2513 1162.3565 0.121884 -400.691165 -400.682077 -400.681133 -400.725860 32.610 -1639.938296 -1648.456730 -1657.346650 -1532.203158 36664 gdb_36665 C#CC1CN1CCC#N 3.22898 0.826130 0.694740 3.9317 80.16 -0.2479 0.0187 0.2666 1559.2741 0.134388 -380.817867 -380.808625 -380.807681 -380.852843 33.134 -1707.174003 -1716.484354 -1725.967270 -1592.877631 36665 gdb_36666 C#CC1NC1CCC#N 3.22018 0.796900 0.679120 5.0566 79.93 -0.2616 0.0216 0.2832 1594.3686 0.135060 -380.825044 -380.815822 -380.814878 -380.860081 33.119 -1711.677635 -1721.000536 -1730.483452 -1597.419541 36666 gdb_36667 C#CC1OC1CCC#N 3.26975 0.808290 0.690830 3.9247 75.95 -0.2758 0.0050 0.2808 1557.9792 0.122164 -400.706591 -400.697436 -400.696492 -400.741736 32.362 -1649.618250 -1658.094641 -1666.984561 -1542.165491 36667 gdb_36668 C#CCCC1CC1C#C 3.09481 0.793370 0.669780 1.0369 88.23 -0.2438 0.0460 0.2898 1659.6988 0.156451 -348.677097 -348.667291 -348.666347 -348.712466 36.279 -1916.047903 -1926.782700 -1937.451608 -1789.243395 36668 gdb_36669 C#CCCC1CC1C#N 3.16639 0.791280 0.671150 4.2458 82.89 -0.2662 0.0270 0.2932 1631.6482 0.146323 -364.784890 -364.775479 -364.774535 -364.820040 34.065 -1835.084810 -1845.178292 -1855.254204 -1714.520250 36669 gdb_36670 C#CCCC1NC1C#C 3.21039 0.792970 0.674340 2.0051 84.99 -0.2474 0.0320 0.2794 1635.1960 0.145205 -364.716261 -364.706641 -364.705697 -364.751484 35.303 -1792.019494 -1801.981827 -1812.057739 -1671.500743 36670 gdb_36671 C#CCCC1NC1C#N 3.28906 0.789230 0.674210 4.8268 79.69 -0.2640 0.0108 0.2748 1609.7678 0.134860 -380.822229 -380.812949 -380.812005 -380.857372 33.222 -1709.911197 -1719.197702 -1728.680618 -1595.719619 36671 gdb_36672 C#CCCC1OC1C#C 3.27187 0.801560 0.684030 1.6294 80.99 -0.2605 0.0156 0.2760 1601.7223 0.132370 -384.598350 -384.588810 -384.587866 -384.633637 34.519 -1730.300219 -1739.424200 -1748.907116 -1616.559193 36672 gdb_36673 C#CCCC1OC1C#N 3.34642 0.799070 0.684320 3.6389 75.82 -0.2705 -0.0079 0.2626 1575.6636 0.122045 -400.702054 -400.692876 -400.691932 -400.737104 32.461 -1646.771241 -1655.233200 -1664.123120 -1539.258869 36673 gdb_36674 C#CCCN1CC1C#C 3.18544 0.830680 0.696140 0.9713 85.16 -0.2353 0.0293 0.2646 1588.4464 0.144576 -364.709572 -364.699947 -364.699003 -364.744703 35.284 -1787.822087 -1797.781282 -1807.857194 -1667.245605 36674 gdb_36675 C#CCCN1CC1C#N 3.25154 0.830180 0.699030 3.1472 79.89 -0.2625 0.0074 0.2699 1558.9475 0.134298 -380.815335 -380.806069 -380.805125 -380.850305 33.173 -1705.585150 -1714.880441 -1724.363357 -1591.285013 36675 gdb_36676 C#CCNC1CC1C#N 2.90354 0.949070 0.941230 3.9335 78.49 -0.2379 0.0239 0.2619 1331.9531 0.134934 -380.819213 -380.809996 -380.809052 -380.854150 33.499 -1708.018630 -1717.344668 -1726.827584 -1593.697785 36676 gdb_36677 C#CCOC1CC1C#C 2.96393 0.917180 0.745610 1.8375 81.72 -0.2439 0.0295 0.2734 1498.1795 0.131991 -384.584918 -384.575372 -384.574428 -384.620136 34.693 -1721.871518 -1730.991734 -1740.474650 -1608.087194 36677 gdb_36678 C#CCOC1CC1C#N 2.85462 1.007180 0.811950 4.1974 76.45 -0.2652 0.0174 0.2826 1384.7927 0.121935 -400.694724 -400.685625 -400.684681 -400.729548 32.499 -1642.171600 -1650.683132 -1659.573052 -1534.517411 36678 gdb_36679 N#CCCC1CC1C#N 3.20831 0.787260 0.670360 6.3782 77.84 -0.3015 0.0165 0.3180 1601.1281 0.136095 -380.892319 -380.883275 -380.882331 -380.927327 31.960 -1753.893303 -1763.327900 -1772.810816 -1639.617011 36679 gdb_36680 N#CCCC1NC1C#N 3.32050 0.789170 0.676690 6.9974 74.62 -0.2942 0.0003 0.2946 1573.5009 0.124715 -396.929656 -396.920777 -396.919833 -396.964522 31.083 -1628.718435 -1637.367391 -1646.257311 -1520.730411 36680 gdb_36681 N#CCCC1OC1C#N 3.37989 0.798880 0.686790 5.4125 70.78 -0.3159 -0.0187 0.2971 1539.8736 0.111795 -416.808902 -416.800090 -416.799145 -416.843828 30.365 -1565.215151 -1573.017598 -1581.313895 -1464.002342 36681 gdb_36682 N#CCCN1CC1C#N 3.31192 0.822280 0.695750 5.4484 74.90 -0.2772 -0.0034 0.2739 1533.4125 0.124050 -396.922262 -396.913360 -396.912416 -396.957091 31.087 -1624.078633 -1632.713157 -1641.603077 -1516.067392 36682 gdb_36683 N#CCNC1CC1C#N 3.07943 0.877860 0.727800 6.4291 74.84 -0.2578 0.0084 0.2662 1484.0363 0.124415 -396.923716 -396.914789 -396.913844 -396.958578 31.444 -1624.991031 -1633.609867 -1642.499160 -1517.000497 36683 gdb_36684 N#CCOC1CC1C#N 2.89399 1.007380 0.812900 6.4218 71.30 -0.2871 -0.0029 0.2842 1353.4728 0.111623 -416.798951 -416.790218 -416.789274 -416.833610 30.449 -1558.970809 -1566.822830 -1575.119754 -1457.590455 36684 gdb_36685 C#CCCC1CC2CC12 4.86561 0.729930 0.697980 1.0658 88.47 -0.2508 0.0590 0.3098 1658.1076 0.182015 -349.892566 -349.883526 -349.882582 -349.926888 34.561 -2050.914020 -2063.906594 -2075.761494 -1910.081548 36685 gdb_36686 C#CCCC1CC2OC12 4.93394 0.744700 0.712060 2.1680 81.20 -0.2527 0.0563 0.3090 1592.1782 0.157690 -385.815696 -385.806870 -385.805926 -385.849927 33.071 -1866.344170 -1877.693298 -1888.362206 -1738.569533 36686 gdb_36687 C#CCCC1OC2CC12 5.12405 0.758240 0.732430 1.9952 81.39 -0.2389 0.0576 0.2965 1570.3033 0.157805 -385.811527 -385.802756 -385.801812 -385.845639 33.093 -1863.728085 -1875.111726 -1885.780634 -1735.878774 36687 gdb_36688 C#CCOC1CC2CC12 4.82089 0.813300 0.770080 1.3735 82.20 -0.2487 0.0354 0.2841 1509.3807 0.157730 -385.808798 -385.799994 -385.799050 -385.843122 32.931 -1862.015613 -1873.378546 -1884.047454 -1734.299334 36688 gdb_36689 C#CCOC1CC2NC12 5.07805 0.801100 0.759150 2.4906 79.12 -0.2315 0.0361 0.2675 1505.5710 0.146119 -401.843268 -401.834576 -401.833632 -401.877510 32.225 -1735.041677 -1745.585711 -1755.661623 -1613.651316 36689 gdb_36690 C#CCOC1CC2OC12 5.13988 0.803610 0.762320 2.8230 75.15 -0.2534 0.0304 0.2838 1480.9788 0.133307 -421.726648 -421.718053 -421.717109 -421.760857 31.459 -1674.132516 -1683.848865 -1693.331781 -1559.459011 36690 gdb_36691 C#CCOC1CN2CC12 5.05677 0.804290 0.766680 1.2775 78.52 -0.2384 0.0274 0.2658 1492.2759 0.146141 -401.844423 -401.835747 -401.834803 -401.878723 31.984 -1735.766450 -1746.320524 -1756.396436 -1614.412485 36691 gdb_36692 N#CCCC1CC2CC12 4.90252 0.728190 0.697150 4.4791 83.36 -0.2655 0.0387 0.3042 1625.1533 0.171843 -366.001713 -365.993052 -365.992107 -366.035875 32.415 -1970.800574 -1983.141793 -1994.403070 -1836.245074 36692 gdb_36693 N#CCCC1CC2CN12 4.67863 0.791500 0.747620 4.3973 79.65 -0.2449 0.0385 0.2834 1517.1928 0.160251 -382.040358 -382.031855 -382.030910 -382.074393 31.538 -1846.446488 -1857.997673 -1868.665954 -1718.188668 36693 gdb_36694 N#CCCC1CC2OC12 4.96974 0.743650 0.711890 5.2433 76.10 -0.2658 0.0358 0.3017 1558.4213 0.147534 -401.924442 -401.916002 -401.915058 -401.958490 30.916 -1785.979093 -1796.681259 -1806.757171 -1664.466995 36694 gdb_36695 N#CCCC1OC2CC12 5.13701 0.759960 0.735960 4.8945 76.30 -0.2506 0.0377 0.2883 1531.7529 0.147664 -401.920465 -401.912094 -401.911150 -401.954359 30.925 -1783.483489 -1794.228954 -1804.304866 -1661.874755 36695 gdb_36696 N#CCCN1CC2CC12 5.31877 0.750840 0.716020 4.4555 80.68 -0.2255 0.0379 0.2634 1569.3440 0.159786 -382.035109 -382.026578 -382.025634 -382.069122 31.634 -1843.152693 -1854.686308 -1865.355216 -1714.881068 36696 gdb_36697 N#CCNC1CC2CC12 4.91746 0.768750 0.730780 4.5213 80.41 -0.2392 0.0245 0.2638 1550.0388 0.160367 -382.037759 -382.029221 -382.028277 -382.071842 31.794 -1844.815592 -1856.344814 -1867.013723 -1716.587893 36697 gdb_36698 N#CCNC1CC2NC12 4.85958 0.792740 0.751570 5.6677 77.11 -0.2360 0.0284 0.2644 1497.1737 0.149088 -398.078250 -398.069913 -398.068969 -398.112094 30.898 -1721.619887 -1732.386059 -1742.461971 -1599.619587 36698 gdb_36699 N#CCNC1CC2OC12 4.95139 0.791310 0.751500 5.2870 73.16 -0.2440 0.0219 0.2660 1478.1246 0.136152 -417.960497 -417.952214 -417.951270 -417.994399 30.212 -1659.999758 -1669.911263 -1679.394179 -1544.773418 36699 gdb_36700 N#CCNC1CN2CC12 5.22934 0.754620 0.721440 2.6554 76.77 -0.2387 0.0171 0.2557 1542.1385 0.148821 -398.073186 -398.064772 -398.063828 -398.107288 30.834 -1718.442182 -1729.160035 -1739.235947 -1596.603779 36700 gdb_36701 N#CCOC1CC2CC12 3.67725 1.052930 0.923120 3.3035 75.78 -0.2675 0.0124 0.2798 1276.6046 0.147733 -401.916222 -401.907885 -401.906941 -401.950162 30.817 -1780.820969 -1791.587768 -1801.663680 -1659.241100 36701 gdb_36702 N#CCOC1CC2NC12 3.76663 1.053690 0.917630 4.3546 72.55 -0.2379 0.0127 0.2505 1259.4475 0.136116 -417.950726 -417.942503 -417.941559 -417.984634 30.100 -1653.868368 -1663.817523 -1673.300439 -1538.645793 36702 gdb_36703 N#CCOC1CC2OC12 3.79986 1.060380 0.921200 3.7875 68.56 -0.2628 0.0064 0.2692 1234.9722 0.123253 -437.833779 -437.825640 -437.824696 -437.867665 29.358 -1592.754011 -1601.867325 -1610.757245 -1484.255195 36703 gdb_36704 N#CCOC1CN2CC12 3.74017 1.064060 0.927950 3.4031 72.16 -0.2483 0.0040 0.2523 1248.2326 0.136163 -417.951531 -417.943340 -417.942396 -417.985358 29.858 -1654.373513 -1664.342748 -1673.825664 -1539.100109 36704 gdb_36705 C#CCCC1CC=CC1 5.40631 0.696570 0.645420 0.7465 89.89 -0.2384 0.0267 0.2651 1732.8727 0.182225 -349.937886 -349.928629 -349.927685 -349.972696 34.738 -2079.352728 -2092.209132 -2104.064032 -1938.826480 36705 gdb_36706 C#CCCC1CN=CO1 5.20367 0.747500 0.707030 1.2924 78.12 -0.2507 0.0205 0.2712 1577.6479 0.147469 -401.932402 -401.923567 -401.922623 -401.967144 31.883 -1790.974064 -1801.428364 -1811.504276 -1669.897458 36706 gdb_36707 C#CCOC1CC=CC1 4.46893 0.799850 0.764870 1.2897 83.43 -0.2407 0.0275 0.2682 1530.2012 0.157869 -385.851584 -385.842575 -385.841630 -385.886527 33.153 -1888.864213 -1900.098507 -1910.766788 -1761.536362 36707 gdb_36708 C#CCOC1CN=CO1 5.09305 0.825280 0.785340 2.0587 71.86 -0.2622 0.0161 0.2783 1434.4897 0.123400 -437.852396 -437.843943 -437.842999 -437.886677 30.181 -1604.436347 -1613.352622 -1622.242542 -1496.185396 36708 gdb_36709 N#CCCC1CC=CC1 5.44029 0.695260 0.643820 4.1749 84.73 -0.2477 0.0177 0.2654 1699.6402 0.172084 -366.046904 -366.038035 -366.037091 -366.081527 32.585 -1999.158333 -2011.369030 -2022.630934 -1864.892115 36709 gdb_36710 N#CCCC1CN=CO1 5.19649 0.749870 0.709230 3.2155 73.10 -0.2631 0.0100 0.2731 1539.7654 0.137290 -418.040559 -418.032120 -418.031176 -418.075053 29.750 -1710.239384 -1720.052997 -1729.535913 -1595.384529 36710 gdb_36711 C1C=CCN1CCC#N 5.95082 0.722490 0.667800 4.4010 82.29 -0.2186 0.0118 0.2303 1629.7356 0.160009 -382.080299 -382.071501 -382.070557 -382.114798 31.772 -1871.509824 -1882.875895 -1893.544803 -1743.543169 36711 gdb_36712 N#CCNC1CC=CC1 4.29640 0.782090 0.752690 4.3946 81.51 -0.2421 0.0150 0.2570 1533.6494 0.160646 -382.080896 -382.072210 -382.071266 -382.115339 31.923 -1871.884447 -1883.320799 -1893.989707 -1743.882652 36712 gdb_36713 N#CCOC1CC=CC1 3.64299 1.029630 0.832260 3.2107 77.03 -0.2466 0.0112 0.2577 1342.5174 0.147917 -401.958556 -401.949972 -401.949028 -401.993207 31.068 -1807.385935 -1817.997739 -1828.073652 -1686.252225 36713 gdb_36714 N#CCOC1CN=CO1 5.08890 0.828700 0.788800 3.9131 66.83 -0.2767 -0.0003 0.2764 1398.4262 0.113065 -453.957142 -453.949062 -453.948118 -453.991265 28.125 -1521.561233 -1529.822389 -1538.119313 -1419.588510 36714 gdb_36715 C#CCCC1CCC=C1 5.35590 0.690350 0.643540 0.9334 91.10 -0.2393 0.0232 0.2625 1753.3658 0.182290 -349.937713 -349.928403 -349.927458 -349.972634 34.782 -2079.244169 -2092.067315 -2103.921588 -1938.787574 36715 gdb_36716 C#CCCC1COC=N1 5.36833 0.728860 0.687300 1.6299 78.73 -0.2510 0.0164 0.2674 1606.5645 0.147601 -401.930523 -401.921677 -401.920733 -401.965200 31.869 -1789.794975 -1800.242372 -1810.318284 -1668.677580 36716 gdb_36717 C#CCCC1OCC=C1 5.08040 0.747490 0.701760 1.9857 84.20 -0.2352 0.0117 0.2469 1611.9372 0.158050 -385.860353 -385.851286 -385.850341 -385.895058 33.257 -1894.366840 -1905.564738 -1916.233018 -1766.889641 36717 gdb_36718 C#CCOC1CCC=C1 5.41479 0.750420 0.699680 1.3691 84.80 -0.2470 0.0139 0.2609 1617.5463 0.158067 -385.851265 -385.842176 -385.841231 -385.886266 33.175 -1888.664038 -1899.848131 -1910.516411 -1761.372582 36718 gdb_36719 C#CCOC1OCC=C1 4.95124 0.820680 0.776810 1.3746 77.30 -0.2560 0.0018 0.2577 1471.7451 0.134214 -421.780643 -421.771933 -421.770989 -421.815157 31.473 -1708.014865 -1717.659050 -1727.141966 -1593.532750 36719 gdb_36720 N#CCCC1CCC=C1 5.38413 0.689250 0.642140 4.3809 85.88 -0.2501 0.0123 0.2624 1719.6281 0.172133 -366.046725 -366.037795 -366.036851 -366.081480 32.639 -1999.046009 -2011.218428 -2022.480332 -1864.862622 36720 gdb_36721 N#CCCC1COC=N1 5.36227 0.731670 0.689710 4.3863 73.65 -0.2644 0.0048 0.2692 1567.2529 0.137480 -418.039533 -418.031089 -418.030145 -418.073983 29.693 -1709.595560 -1719.406035 -1728.888951 -1594.713095 36721 gdb_36722 N#CCCC1OCC=C1 5.07856 0.750000 0.703650 4.9989 78.95 -0.2482 0.0008 0.2490 1573.5946 0.147916 -401.969651 -401.960981 -401.960036 -402.004156 31.091 -1814.348147 -1824.905986 -1834.981271 -1693.122821 36722 gdb_36723 N#CCNC1CCC=C1 5.51919 0.721620 0.670590 4.4444 82.89 -0.2454 0.0094 0.2548 1645.7089 0.160681 -382.079569 -382.070783 -382.069839 -382.114198 31.918 -1871.051743 -1882.425344 -1893.094252 -1743.166664 36723 gdb_36724 N#CCOC1CCC=C1 4.52115 0.803180 0.761810 4.8589 79.31 -0.2645 -0.0076 0.2569 1503.4163 0.147814 -401.957818 -401.949129 -401.948185 -401.992619 31.059 -1806.922833 -1817.468749 -1827.544661 -1685.883250 36724 gdb_36725 N#CCOC1OCC=C1 3.33688 1.200570 0.975540 4.1060 70.26 -0.2691 -0.0087 0.2605 1185.4266 0.124136 -437.887040 -437.878807 -437.877863 -437.921191 29.315 -1626.175768 -1635.230096 -1644.120016 -1517.843242 36725 gdb_36726 C#CCCC1CCCC1 5.16846 0.665270 0.616920 0.9367 92.00 -0.2566 0.0590 0.3156 1843.4606 0.206181 -351.145043 -351.135232 -351.134287 -351.181020 36.325 -2209.002990 -2223.288860 -2236.329124 -2055.838083 36726 gdb_36727 C#CCCC1CCCO1 5.22604 0.705090 0.657200 2.1610 85.43 -0.2444 0.0624 0.3068 1727.9431 0.182098 -387.070132 -387.060594 -387.059649 -387.105922 34.769 -2025.662430 -2038.341877 -2050.196150 -1885.495118 36727 gdb_36728 C#CCCC1CCOC1 5.49143 0.668950 0.621480 1.3066 84.81 -0.2428 0.0526 0.2954 1781.5968 0.182117 -387.063907 -387.054248 -387.053303 -387.099926 34.713 -2021.756187 -2034.359705 -2046.213978 -1881.732574 36728 gdb_36729 C#CCCC1COCO1 5.39744 0.707540 0.666590 0.9205 77.57 -0.2569 0.0560 0.3129 1662.1590 0.158478 -422.991372 -422.982159 -422.981215 -423.026675 32.958 -1839.906589 -1851.012243 -1861.681151 -1712.548617 36729 gdb_36730 C#CCCC1OCCO1 5.59536 0.720670 0.670390 1.8866 78.36 -0.2544 0.0596 0.3140 1661.7574 0.158161 -422.995002 -422.985637 -422.984693 -423.031182 33.097 -1842.184446 -1853.194719 -1863.863627 -1715.376800 36730 gdb_36731 C#CCOC1CCCC1 3.89373 0.801400 0.774860 1.2631 85.16 -0.2495 0.0365 0.2859 1568.8576 0.181959 -387.059416 -387.049989 -387.049045 -387.095136 34.661 -2018.938044 -2031.687144 -2043.542044 -1878.726805 36731 gdb_36732 C#CCOC1CCCO1 4.36650 0.817750 0.786620 1.0817 78.03 -0.2581 0.0375 0.2956 1506.7133 0.158626 -422.992596 -422.983518 -422.982574 -423.027751 32.836 -1840.674660 -1851.865028 -1862.533936 -1713.223817 36732 gdb_36733 C#CCOC1CCOC1 4.12984 0.801860 0.777380 1.6563 78.22 -0.2468 0.0301 0.2769 1517.7654 0.157961 -422.977198 -422.967980 -422.967036 -423.012703 33.011 -1831.012276 -1842.114793 -1852.783701 -1703.781061 36733 gdb_36734 C1CCC(C1)CCC#N 5.18494 0.663930 0.615670 4.3767 86.80 -0.3110 0.0388 0.3497 1808.9672 0.195931 -367.254318 -367.244843 -367.243898 -367.290623 34.207 -2128.969865 -2142.577397 -2155.024666 -1982.388155 36734 gdb_36735 N#CCCC1CCCO1 5.21473 0.707260 0.658880 5.2438 80.28 -0.2568 0.0423 0.2991 1688.1849 0.171997 -403.179574 -403.170445 -403.169500 -403.215068 32.598 -1945.734099 -1957.781017 -1969.042293 -1811.758418 36735 gdb_36736 N#CCCC1CCOC1 5.34974 0.671450 0.624250 3.1462 79.45 -0.2598 0.0326 0.2924 1740.7027 0.172254 -403.171951 -403.162802 -403.161857 -403.207470 32.468 -1940.950598 -1952.984966 -1964.246242 -1806.990604 36736 gdb_36737 N#CCCC1COCO1 5.42728 0.708300 0.666460 3.3866 72.56 -0.2703 0.0354 0.3056 1625.5533 0.148326 -439.100033 -439.091214 -439.090270 -439.135096 30.815 -1759.488173 -1769.951885 -1780.027797 -1638.356973 36737 gdb_36738 C1COC(O1)CCC#N 5.53132 0.723760 0.674410 5.2974 73.24 -0.2689 0.0392 0.3081 1619.4424 0.148067 -439.103699 -439.094790 -439.093845 -439.139107 30.946 -1761.788621 -1772.195858 -1782.271142 -1640.873912 36738 gdb_36739 C1CCC(C1)NCC#N 5.30591 0.691170 0.638340 4.5308 83.57 -0.2397 0.0255 0.2652 1740.9750 0.184444 -383.288105 -383.278761 -383.277817 -383.323882 33.655 -2001.567340 -2014.367896 -2026.222796 -1861.031679 36739 gdb_36740 N#CCNC1CCOC1 4.68147 0.737570 0.698350 3.4191 76.49 -0.2542 0.0187 0.2729 1598.8549 0.160917 -419.205317 -419.196430 -419.195485 -419.240905 31.635 -1813.283892 -1824.593487 -1835.261767 -1685.744570 36740 gdb_36741 C1CCC(C1)OCC#N 3.31223 1.015030 0.843140 3.2813 79.03 -0.2755 0.0137 0.2892 1386.2768 0.171806 -403.166303 -403.157275 -403.156331 -403.202421 32.594 -1937.406427 -1949.516723 -1960.778627 -1803.822311 36741 gdb_36742 N#CCOC1CCCO1 4.35352 0.821000 0.790080 4.5424 73.01 -0.2823 0.0157 0.2980 1470.6867 0.148371 -439.099062 -439.090367 -439.089423 -439.134026 30.748 -1758.878862 -1769.420385 -1779.496297 -1637.685538 36742 gdb_36743 N#CCOC1CCOC1 4.18086 0.799610 0.773240 4.0075 73.18 -0.2583 0.0072 0.2655 1489.5727 0.147648 -439.082794 -439.073929 -439.072985 -439.118263 30.958 -1748.670545 -1759.105392 -1769.181304 -1627.794114 36743 gdb_36744 C#CCCN=C1CCO1 6.40478 0.630400 0.591990 2.9885 82.83 -0.2500 0.0227 0.2727 1840.7333 0.146129 -401.909150 -401.899803 -401.898858 -401.944970 33.073 -1776.383225 -1786.516240 -1796.591525 -1655.983073 36744 gdb_36745 C1COC1=NCCC#N 6.66274 0.622500 0.584190 6.3108 77.57 -0.2664 0.0096 0.2760 1820.8028 0.135895 -418.018295 -418.009322 -418.008378 -418.054005 30.946 -1696.268524 -1705.747047 -1715.229963 -1582.176720 36745 gdb_36746 C#CCOC=NC1CC1 9.50878 0.517190 0.510940 2.6738 87.50 -0.2331 0.0141 0.2472 2130.1842 0.144435 -401.883970 -401.874196 -401.873252 -401.921488 34.266 -1760.582549 -1770.447618 -1780.523530 -1641.247907 36746 gdb_36747 C1CC1N=COCC#N 3.39407 0.778990 0.681570 3.1313 77.21 -0.2480 -0.0042 0.2438 1630.3674 0.134513 -417.984530 -417.975303 -417.974359 -418.020478 32.145 -1675.080682 -1684.399818 -1693.882734 -1561.138226 36747 gdb_36748 C#CCN=CNCC#N 7.25725 0.584100 0.546400 3.2174 80.22 -0.2430 0.0152 0.2583 1892.5464 0.122386 -396.898986 -396.889141 -396.888196 -396.935304 33.867 -1609.472734 -1617.515517 -1626.404809 -1502.395853 36748 gdb_36749 C#CCN=COCC#N 2.80699 0.829220 0.703120 3.2390 74.25 -0.2704 -0.0044 0.2660 1561.0469 0.109713 -416.763919 -416.754356 -416.753412 -416.800107 32.602 -1536.987914 -1544.319102 -1552.616026 -1436.567021 36749 gdb_36750 C#CCNC=NCC#N 7.32399 0.586770 0.547020 3.2667 80.50 -0.2390 0.0173 0.2563 1892.8476 0.122105 -396.901942 -396.891837 -396.890893 -396.938770 34.123 -1611.327650 -1619.207281 -1628.097201 -1504.570799 36750 gdb_36751 C#CCN=COCC#C 2.70859 0.849410 0.712310 2.5717 78.83 -0.2554 0.0136 0.2690 1570.5925 0.120148 -400.660122 -400.650214 -400.649270 -400.696382 34.588 -1620.458534 -1628.462411 -1637.352331 -1513.705448 36751 gdb_36752 C#CCOC=NCC#N 2.75992 0.853760 0.718530 1.7997 74.29 -0.2751 -0.0029 0.2723 1534.8113 0.109895 -416.767775 -416.758224 -416.757280 -416.803936 32.499 -1539.407589 -1546.746307 -1555.043231 -1438.969753 36752 gdb_36753 C(C#N)NC=NCC#N 7.22854 0.587240 0.550270 2.1271 75.26 -0.2588 -0.0007 0.2581 1850.4540 0.112009 -413.006597 -412.997023 -412.996079 -413.043074 31.913 -1528.395433 -1535.719091 -1544.016015 -1427.795701 36753 gdb_36754 C(C#N)N=COCC#N 2.96877 0.802390 0.702350 3.3321 69.77 -0.2947 -0.0211 0.2736 1546.7606 0.099440 -432.870235 -432.861037 -432.860093 -432.906203 30.543 -1455.097990 -1461.769038 -1469.472966 -1360.916419 36754 gdb_36755 C#CC#CCCCC#N 6.81017 0.458900 0.433380 3.4968 92.60 -0.2521 -0.0228 0.2293 2332.6953 0.122155 -363.579521 -363.569726 -363.568782 -363.615455 34.018 -1706.556534 -1714.631947 -1723.521867 -1599.854903 36755 gdb_36756 C#CC#CCNCC#N 3.50444 0.624600 0.544100 3.8265 87.79 -0.2557 -0.0335 0.2222 1896.2916 0.111073 -379.610836 -379.601305 -379.600361 -379.646551 33.147 -1577.602807 -1584.954702 -1593.251626 -1477.141126 36756 gdb_36757 C#CC#CCOCC#N 6.59287 0.496070 0.464040 4.4052 86.48 -0.2580 -0.0410 0.2170 2171.5550 0.097725 -399.480525 -399.470970 -399.470026 -399.516334 32.323 -1508.102420 -1514.550702 -1522.254630 -1414.437289 36757 gdb_36758 C#CCCCC#CC#C 6.63803 0.461580 0.435030 0.8477 98.08 -0.2431 -0.0134 0.2297 2365.4890 0.132277 -347.471923 -347.461727 -347.460783 -347.508067 36.205 -1787.641992 -1796.354954 -1805.837870 -1674.694764 36758 gdb_36759 C#CCCCC#CC#N 6.65989 0.459630 0.433400 4.9943 90.67 -0.2739 -0.0408 0.2331 2329.9221 0.122205 -363.572442 -363.562661 -363.561717 -363.608435 33.835 -1702.114397 -1710.198596 -1719.088516 -1595.449790 36759 gdb_36760 C#CCNCC#CC#N 6.45731 0.517610 0.496180 5.1730 86.49 -0.2596 -0.0465 0.2131 2071.4407 0.111206 -379.604279 -379.594773 -379.593829 -379.639946 32.897 -1573.488230 -1580.855813 -1589.152737 -1472.996429 36760 gdb_36761 C#CCOCC#CC#C 6.54728 0.496950 0.464580 1.5109 91.79 -0.2480 -0.0289 0.2192 2206.7496 0.107968 -383.375904 -383.365973 -383.365029 -383.411860 34.421 -1591.055972 -1598.157491 -1606.454415 -1491.105711 36761 gdb_36762 C#CCOCC#CC#N 6.46509 0.496370 0.463650 5.4037 84.10 -0.2780 -0.0559 0.2220 2168.7603 0.097799 -399.474951 -399.465405 -399.464460 -399.510795 32.147 -1504.604685 -1511.058615 -1518.761915 -1410.961517 36762 gdb_36763 C(CC#CC#N)CC#N 6.87057 0.456290 0.431280 4.5868 85.06 -0.2961 -0.0504 0.2457 2299.5791 0.112011 -379.678937 -379.669533 -379.668589 -379.714737 31.731 -1620.336797 -1627.768386 -1636.065310 -1519.928454 36763 gdb_36764 C(C#CC#N)NCC#N 6.70026 0.477560 0.448690 4.8858 81.88 -0.2774 -0.0596 0.2178 2206.5275 0.100487 -395.706693 -395.697415 -395.696471 -395.742351 30.973 -1489.149766 -1495.771240 -1503.475168 -1395.029691 36764 gdb_36765 C(C#CC#N)OCC#N 6.54185 0.494860 0.462730 5.6083 78.61 -0.2999 -0.0679 0.2319 2135.6153 0.087497 -415.578234 -415.569043 -415.568098 -415.613929 30.127 -1420.811525 -1426.599041 -1433.709345 -1333.452232 36765 gdb_36766 C#CCCCC1CCC1 5.71412 0.554920 0.524810 0.8220 92.82 -0.2568 0.0583 0.3150 2120.6358 0.204646 -351.118470 -351.108338 -351.107394 -351.154680 37.260 -2192.328193 -2206.412633 -2219.453525 -2039.309496 36766 gdb_36767 C#CCCCC1CCO1 5.69119 0.583980 0.552960 2.2525 85.71 -0.2449 0.0574 0.3022 1996.6251 0.180932 -387.042000 -387.032062 -387.031117 -387.078297 35.504 -2008.009347 -2020.437790 -2032.292063 -1868.160181 36767 gdb_36768 C#CCCCC1COC1 5.92453 0.555170 0.529360 1.4528 84.92 -0.2450 0.0526 0.2976 2048.7619 0.181014 -387.036109 -387.026139 -387.025195 -387.072614 35.358 -2004.312692 -2016.721055 -2028.575955 -1864.594048 36768 gdb_36769 C#CCCOC1CCC1 6.40517 0.593410 0.563890 1.0286 86.15 -0.2504 0.0549 0.3053 1970.5318 0.180781 -387.039966 -387.030131 -387.029187 -387.075977 35.621 -2006.732994 -2019.226071 -2031.080971 -1866.704361 36769 gdb_36770 C#CCCOC1COC1 6.68743 0.591190 0.565810 1.6051 78.45 -0.2502 0.0489 0.2992 1909.4622 0.156940 -422.955318 -422.945641 -422.944697 -422.991497 33.810 -1817.282379 -1828.096869 -1838.765777 -1690.474105 36770 gdb_36771 C#CCOCC1CCC1 5.56151 0.616360 0.576170 1.1591 86.50 -0.2543 0.0340 0.2883 1934.5736 0.180596 -387.029818 -387.019948 -387.019004 -387.065893 35.504 -2000.365033 -2012.836146 -2024.691046 -1860.376560 36771 gdb_36772 C#CCOCC1CCO1 4.79437 0.712130 0.648310 1.3653 77.72 -0.2467 0.0278 0.2745 1707.5511 0.157190 -422.952371 -422.942771 -422.941827 -422.988629 33.653 -1815.433110 -1826.295919 -1836.964827 -1688.674410 36772 gdb_36773 C#CCOCC1COC1 5.65092 0.628450 0.593740 1.9138 78.67 -0.2465 0.0279 0.2744 1837.1003 0.156873 -422.947531 -422.937804 -422.936860 -422.984017 33.630 -1812.395967 -1823.179081 -1833.847989 -1685.780338 36773 gdb_36774 C1CC(C1)CCCC#N 5.79349 0.552210 0.522900 4.2143 87.74 -0.2977 0.0376 0.3353 2086.8993 0.194542 -367.227538 -367.217799 -367.216855 -367.263545 35.096 -2112.165174 -2125.607044 -2138.054940 -1965.396466 36774 gdb_36775 N#CCCCC1CCO1 5.74579 0.582690 0.552390 5.5788 80.59 -0.2540 0.0370 0.2910 1959.3642 0.170843 -403.150887 -403.141349 -403.140405 -403.186952 33.335 -1927.732748 -1939.523015 -1950.784919 -1794.115374 36775 gdb_36776 C1C(CO1)CCCC#N 5.99894 0.552650 0.527850 3.1300 79.89 -0.2527 0.0317 0.2844 2014.2085 0.170857 -403.144580 -403.134982 -403.134037 -403.181020 33.216 -1923.775049 -1935.527665 -1946.788942 -1790.392991 36776 gdb_36777 C1C(CO1)NCCC#N 6.70761 0.560820 0.535790 2.5606 77.14 -0.2451 0.0298 0.2748 1969.2634 0.159464 -419.183571 -419.174126 -419.173182 -419.219646 32.662 -1799.638081 -1810.597526 -1821.266434 -1672.404356 36777 gdb_36778 C1CC(C1)OCCC#N 6.50513 0.590350 0.561690 3.9290 81.14 -0.2645 0.0332 0.2978 1938.2385 0.170531 -403.148108 -403.138638 -403.137694 -403.183943 33.539 -1925.988901 -1937.821838 -1949.083742 -1792.227200 36778 gdb_36779 C1C(CO1)OCCC#N 6.78959 0.587930 0.563590 2.3395 73.51 -0.2589 0.0268 0.2857 1877.5038 0.146661 -439.062745 -439.053425 -439.052480 -439.098775 31.745 -1736.089617 -1746.238948 -1756.314232 -1615.565219 36779 gdb_36780 C1CC(C1)CNCC#N 5.71024 0.585830 0.551640 4.2238 84.89 -0.2462 0.0230 0.2692 1981.9485 0.183183 -383.260024 -383.250417 -383.249473 -383.295912 34.314 -1983.946260 -1996.581781 -2008.436681 -1843.480252 36780 gdb_36781 N#CCNCC1CCO1 5.50214 0.632680 0.593570 5.7334 77.47 -0.2467 0.0234 0.2701 1829.5948 0.159637 -419.184138 -419.174788 -419.173844 -419.219938 32.464 -1799.993879 -1811.012937 -1821.681845 -1672.587589 36781 gdb_36782 C1C(CO1)CNCC#N 5.78029 0.596050 0.568160 3.6083 77.13 -0.2519 0.0168 0.2687 1884.2486 0.159541 -419.177350 -419.167922 -419.166978 -419.213508 32.412 -1795.734348 -1806.704460 -1817.373368 -1668.552706 36782 gdb_36783 C1CC(C1)COCC#N 5.60655 0.614560 0.574940 4.5529 81.46 -0.2808 0.0109 0.2918 1901.7024 0.170343 -403.135970 -403.126460 -403.125515 -403.171930 33.445 -1918.372197 -1930.180033 -1941.441310 -1784.688934 36783 gdb_36784 N#CCOCC1CCO1 2.98690 0.981320 0.843010 2.4880 71.77 -0.2498 0.0039 0.2538 1384.3157 0.146919 -439.055976 -439.046739 -439.045795 -439.092337 31.677 -1731.842009 -1742.043423 -1752.119335 -1611.525316 36784 gdb_36785 C1C(CO1)COCC#N 5.70190 0.626900 0.593460 3.7915 73.66 -0.2553 0.0046 0.2599 1802.8890 0.146635 -439.052938 -439.043596 -439.042652 -439.089147 31.570 -1729.935636 -1740.071162 -1750.147074 -1609.523562 36785 gdb_36786 C#CCCCCC1CC1 7.54941 0.462780 0.454220 0.8466 93.14 -0.2568 0.0590 0.3158 2417.8583 0.204027 -351.115966 -351.105440 -351.104496 -351.152738 38.283 -2190.756911 -2204.594112 -2217.635004 -2038.090874 36786 gdb_36787 C#CCCCCC1CO1 7.96627 0.467140 0.458840 1.7262 86.13 -0.2589 0.0571 0.3160 2338.4566 0.180139 -387.038773 -387.028520 -387.027576 -387.075367 36.497 -2005.984376 -2018.215154 -2030.070054 -1866.321580 36787 gdb_36788 C#CCCCCN1CC1 7.92637 0.476380 0.466970 1.1598 90.14 -0.2333 0.0573 0.2906 2331.3150 0.192277 -367.149631 -367.139284 -367.138340 -367.186231 37.203 -2063.277830 -2076.338175 -2088.786071 -1916.881235 36788 gdb_36789 C#CCCCOC1CC1 7.62616 0.500490 0.491170 1.3768 86.46 -0.2471 0.0568 0.3039 2232.9164 0.179796 -387.032322 -387.022058 -387.021114 -387.068928 36.783 -2001.936315 -2014.160190 -2026.015090 -1862.281050 36789 gdb_36790 C#CCCOCC1CC1 8.13173 0.507040 0.495620 1.0403 86.67 -0.2554 0.0556 0.3110 2213.8766 0.180150 -387.033512 -387.023250 -387.022306 -387.070203 36.515 -2002.683051 -2014.908181 -2026.763081 -1863.081124 36790 gdb_36791 C#CCCOCC1CN1 8.40531 0.509920 0.498470 2.1692 83.22 -0.2478 0.0522 0.3001 2171.1715 0.168973 -403.072695 -403.062596 -403.061651 -403.109312 35.488 -1878.666565 -1890.104799 -1901.366075 -1745.395576 36791 gdb_36792 C#CCCOCC1CO1 8.86702 0.503210 0.493770 2.3276 79.63 -0.2622 0.0526 0.3148 2167.7197 0.156112 -422.953958 -422.943950 -422.943006 -422.990458 34.786 -1816.428967 -1827.035752 -1837.704660 -1689.822124 36792 gdb_36793 C#CCOCCC1CC1 7.62534 0.501300 0.490960 1.3019 86.68 -0.2541 0.0347 0.2888 2234.9934 0.179912 -387.027311 -387.017030 -387.016086 -387.063989 36.560 -1998.791868 -2011.005075 -2022.859975 -1859.181783 36793 gdb_36794 C#CCOCCC1CO1 8.19716 0.505900 0.495370 1.2212 79.68 -0.2574 0.0321 0.2895 2159.0903 0.155930 -422.949747 -422.939702 -422.938758 -422.986350 34.816 -1813.786527 -1824.370093 -1835.039001 -1687.244317 36794 gdb_36795 C#CCOCCN1CC1 4.75066 0.610890 0.583980 1.0267 82.28 -0.2349 0.0328 0.2676 1921.7183 0.168569 -403.061078 -403.051104 -403.050160 -403.097586 35.359 -1871.376793 -1882.893465 -1894.155369 -1738.037405 36795 gdb_36796 C1CC1CCCCC#N 7.62645 0.460840 0.452530 4.2591 88.04 -0.2823 0.0381 0.3204 2381.0077 0.193879 -367.225056 -367.214913 -367.213969 -367.261643 36.133 -2110.607696 -2123.796053 -2136.243949 -1964.202944 36796 gdb_36797 N#CCCCCC1CO1 8.01834 0.466150 0.457930 4.0882 81.03 -0.2729 0.0361 0.3090 2298.0712 0.170028 -403.147596 -403.137736 -403.136791 -403.183977 34.341 -1925.667616 -1937.255825 -1948.517101 -1792.248535 36797 gdb_36798 C1CN1CCCCC#N 8.03623 0.473850 0.464840 4.0446 85.05 -0.2410 0.0364 0.2773 2296.7139 0.182112 -383.258571 -383.248601 -383.247657 -383.295008 35.062 -1983.034489 -1995.442224 -2007.297125 -1842.912984 36798 gdb_36799 C1CC1OCCCC#N 7.71820 0.498430 0.489500 4.6566 81.40 -0.2574 0.0356 0.2930 2196.8103 0.169646 -403.140797 -403.130923 -403.129979 -403.177211 34.631 -1921.401183 -1932.980606 -1944.242510 -1788.002809 36799 gdb_36800 N#CCCNCC1CN1 8.39316 0.484100 0.475680 3.2433 81.71 -0.2452 0.0334 0.2786 2232.6681 0.171565 -399.301842 -399.292037 -399.291092 -399.338102 34.315 -1861.583260 -1873.205354 -1884.466630 -1727.728060 36800 gdb_36801 N#CCCNCC1CO1 8.45889 0.492000 0.482090 4.1265 78.13 -0.2447 0.0346 0.2792 2180.8543 0.158915 -419.184949 -419.175250 -419.174305 -419.221198 33.498 -1800.502789 -1811.302846 -1821.971126 -1673.378250 36801 gdb_36802 C1CC1COCCC#N 8.19924 0.505140 0.493720 4.0725 81.68 -0.2706 0.0339 0.3045 2178.5614 0.169893 -403.141709 -403.131803 -403.130859 -403.178287 34.441 -1921.973471 -1933.532814 -1944.794718 -1788.678009 36802 gdb_36803 N#CCCOCC1CN1 8.45258 0.508170 0.496820 3.3594 78.26 -0.2555 0.0304 0.2859 2135.3514 0.158711 -419.180531 -419.170791 -419.169847 -419.216988 33.423 -1797.730454 -1808.504783 -1819.173691 -1670.736437 36803 gdb_36804 N#CCCOCC1CO1 8.89172 0.502260 0.492760 4.1500 74.64 -0.2763 0.0308 0.3072 2129.3273 0.145857 -439.061790 -439.052143 -439.051199 -439.098139 32.713 -1735.490346 -1745.434481 -1755.510393 -1615.166123 36804 gdb_36805 C1CC1CCNCC#N 7.69621 0.481580 0.472790 4.3612 84.99 -0.2464 0.0235 0.2699 2279.3185 0.182513 -383.257517 -383.247502 -383.246558 -383.294034 35.365 -1982.373095 -1994.752592 -2006.607492 -1842.301791 36805 gdb_36806 N#CCNCCC1CO1 8.16267 0.488090 0.478500 4.2185 78.07 -0.2505 0.0212 0.2718 2196.3865 0.158624 -419.179801 -419.170059 -419.169114 -419.216110 33.581 -1797.272372 -1808.045447 -1818.713727 -1670.185485 36806 gdb_36807 C1CN1CCNCC#N 8.01510 0.495680 0.487120 4.1877 81.99 -0.2421 0.0214 0.2635 2195.1972 0.170802 -399.290425 -399.280613 -399.279669 -399.326655 34.272 -1854.418989 -1866.036691 -1877.298595 -1720.544964 36807 gdb_36808 C1CC1CCOCC#N 7.67389 0.499800 0.489650 4.7060 81.60 -0.2809 0.0115 0.2924 2199.4355 0.169644 -403.133472 -403.123545 -403.122601 -403.170075 34.502 -1916.804679 -1928.350845 -1939.612749 -1783.524905 36808 gdb_36809 N#CCOCCC1CO1 8.21306 0.505280 0.495000 4.1031 74.59 -0.2775 0.0088 0.2863 2120.3683 0.145684 -439.055604 -439.045930 -439.044986 -439.092045 32.750 -1731.608575 -1741.535768 -1751.611680 -1611.342083 36809 gdb_36810 C1CN1CCOCC#N 3.28419 0.794620 0.669770 2.7959 76.70 -0.2415 0.0091 0.2506 1649.3134 0.158302 -419.164990 -419.155366 -419.154422 -419.201821 33.365 -1787.978336 -1798.825457 -1809.494365 -1661.219008 36810 gdb_36811 C#CCCCCCC#C 8.74759 0.424610 0.410050 0.5241 92.09 -0.2575 0.0516 0.3091 2553.9198 0.179172 -349.896418 -349.885515 -349.884571 -349.933394 38.891 -2053.331185 -2065.154709 -2077.009609 -1914.164121 36811 gdb_36812 C#CCCCCCC#N 8.94068 0.422280 0.408290 3.7108 86.95 -0.2667 0.0336 0.3003 2518.8521 0.169031 -366.005083 -365.994568 -365.993624 -366.041868 36.733 -1972.915279 -1984.093097 -1995.355001 -1840.005735 36812 gdb_36813 C#CCCCNCC#N 8.58137 0.443270 0.426330 3.8913 83.92 -0.2516 0.0194 0.2709 2409.2891 0.157574 -382.037236 -382.026826 -382.025881 -382.074002 35.988 -1844.487404 -1854.841930 -1865.510211 -1717.943312 36813 gdb_36814 C#CCCCOCC#C 8.10936 0.462700 0.442530 1.4570 85.56 -0.2583 0.0302 0.2885 2359.4206 0.154875 -385.807000 -385.796290 -385.795345 -385.844072 37.221 -1860.887352 -1871.054253 -1881.722533 -1734.895468 36814 gdb_36815 C#CCCCOCC#N 8.14147 0.461470 0.441510 4.3451 80.43 -0.2691 0.0070 0.2761 2323.6177 0.144635 -401.912618 -401.902275 -401.901331 -401.949540 35.143 -1778.559426 -1788.067443 -1798.143355 -1658.850789 36815 gdb_36816 C#CCCOCCC#C 11.06220 0.455200 0.442020 0.5291 85.26 -0.2626 0.0477 0.3103 2363.4584 0.155221 -385.814285 -385.803605 -385.802661 -385.851355 37.138 -1865.458755 -1875.644481 -1886.313389 -1739.465616 36816 gdb_36817 C#CCCOCCC#N 11.39884 0.452650 0.440140 3.2916 80.21 -0.2717 0.0288 0.3005 2329.6090 0.144964 -401.921963 -401.911642 -401.910698 -401.958886 35.058 -1784.423498 -1793.945320 -1804.021232 -1664.715489 36817 gdb_36818 C#CCOCCCC#N 8.25207 0.460520 0.440960 4.5481 80.49 -0.2676 0.0217 0.2893 2324.1193 0.144703 -401.915163 -401.904831 -401.903887 -401.952088 35.073 -1780.156437 -1789.671356 -1799.747268 -1660.449682 36818 gdb_36819 C(CCC#N)CCC#N 9.14696 0.419920 0.406510 3.8484 81.80 -0.3221 0.0233 0.3454 2483.9709 0.158870 -382.113016 -382.102882 -382.101938 -382.149614 34.606 -1892.040036 -1902.567755 -1913.236663 -1765.390522 36819 gdb_36820 C(CC#N)CNCC#N 8.77255 0.440780 0.424510 4.3600 78.83 -0.2625 0.0112 0.2737 2375.0375 0.147383 -398.144901 -398.134862 -398.133918 -398.181512 33.877 -1763.443990 -1773.142141 -1783.218053 -1643.180007 36820 gdb_36821 C(CC#N)COCC#N 8.28948 0.459170 0.439830 5.2022 75.36 -0.2981 -0.0013 0.2968 2288.9771 0.134435 -418.019926 -418.009955 -418.009011 -418.056701 33.030 -1697.291991 -1706.144260 -1715.627176 -1583.868484 36821 gdb_36822 C(CNCCC#N)C#N 10.35471 0.436160 0.423900 3.3556 78.89 -0.2614 0.0208 0.2822 2379.2974 0.147514 -398.149468 -398.139408 -398.138463 -398.186265 33.883 -1766.309823 -1775.994797 -1786.070082 -1646.162557 36822 gdb_36823 C(COCCC#N)C#N 11.75217 0.450010 0.438150 2.2746 75.16 -0.2953 0.0176 0.3130 2296.2914 0.134682 -418.028828 -418.018860 -418.017916 -418.065603 33.009 -1702.878076 -1711.732228 -1721.215144 -1589.454569 36823 gdb_36824 C1CC1CC#CC2CC2 5.92615 0.554590 0.540210 0.2525 94.54 -0.2260 0.0559 0.2819 2121.1642 0.182198 -349.902860 -349.893283 -349.892338 -349.939284 34.975 -2057.373598 -2070.029199 -2081.883472 -1917.860149 36824 gdb_36825 C(C#CC1CC1)C1CN1 4.52650 0.623360 0.584540 1.3831 90.31 -0.2316 0.0476 0.2792 1947.8171 0.171133 -365.942519 -365.933145 -365.932201 -365.978709 33.906 -1933.655806 -1945.549611 -1956.811515 -1800.372894 36825 gdb_36826 C(C#CC1CC1)C1CO1 4.76473 0.612740 0.576240 1.4065 87.08 -0.2306 0.0504 0.2810 1950.1512 0.158204 -385.824686 -385.815367 -385.814423 -385.860986 33.226 -1871.985476 -1883.025242 -1893.694150 -1745.509155 36826 gdb_36827 C1CC1C#CCN2CC2 4.07520 0.724060 0.672120 1.8519 89.85 -0.2300 0.0408 0.2709 1731.8330 0.170645 -365.935309 -365.925988 -365.925044 -365.971245 33.851 -1929.131466 -1941.058529 -1952.320434 -1795.689167 36827 gdb_36828 C(C#CC1CN1)C1CC1 5.69514 0.565490 0.546400 1.9645 90.71 -0.2284 0.0394 0.2678 2060.2317 0.170988 -365.942018 -365.932548 -365.931604 -365.979312 33.975 -1933.341424 -1945.174989 -1956.436893 -1800.751282 36828 gdb_36829 C(C#CC1CN1)C1CN1 5.66781 0.578490 0.550920 2.0868 87.19 -0.2326 0.0303 0.2629 2007.0527 0.159905 -381.981092 -381.971816 -381.970872 -382.017796 32.919 -1809.256539 -1820.322660 -1830.991568 -1682.673541 36829 gdb_36830 C(C#CC1CN1)C1CO1 4.76120 0.618530 0.580680 2.5665 83.36 -0.2319 0.0342 0.2661 1903.4067 0.147043 -401.863636 -401.854444 -401.853499 -401.900407 32.209 -1747.822781 -1758.053060 -1768.128344 -1628.019390 36830 gdb_36831 C(C#CC1CN1)N1CC1 4.33218 0.707580 0.663920 0.8893 86.61 -0.2343 0.0259 0.2601 1723.4123 0.159452 -381.973824 -381.964629 -381.963684 -382.009795 32.867 -1804.695804 -1815.812753 -1826.481034 -1677.652842 36831 gdb_36832 C(C#CC1CO1)C1CC1 5.74247 0.567730 0.540980 1.9251 86.90 -0.2457 0.0296 0.2753 2046.1689 0.157996 -385.820847 -385.811460 -385.810515 -385.858312 33.248 -1869.576469 -1880.573564 -1891.241845 -1743.831196 36832 gdb_36833 C(C#CC1CO1)C1CN1 4.76400 0.614930 0.576380 1.9193 82.77 -0.2487 0.0216 0.2702 1910.9680 0.146889 -401.860229 -401.851045 -401.850101 -401.896803 32.202 -1745.684857 -1755.920157 -1765.996069 -1625.757847 36833 gdb_36834 C(C#CC1CO1)C1CO1 7.07856 0.542080 0.532120 1.9553 80.07 -0.2508 0.0240 0.2748 2035.5910 0.134017 -421.742171 -421.733053 -421.732109 -421.778620 31.506 -1683.873338 -1693.261500 -1702.744416 -1570.605454 36834 gdb_36835 C(C#CC1CO1)N1CC1 3.78735 0.760830 0.696590 1.7875 81.80 -0.2402 0.0192 0.2594 1630.0173 0.146459 -401.852349 -401.843244 -401.842300 -401.888574 32.140 -1740.740086 -1751.024959 -1761.100871 -1620.594076 36835 gdb_36836 C(C1CC1)C12CC(C1)C2 4.06702 0.947480 0.910980 0.1830 90.12 -0.2664 0.0940 0.3604 1410.6743 0.207318 -351.095874 -351.087537 -351.086593 -351.129436 33.211 -2178.149000 -2193.359818 -2206.400710 -2023.468659 36836 gdb_36837 C(C1CC1)C12CC(C1)O2 4.12785 1.008530 0.965950 1.6962 82.90 -0.2299 0.0947 0.3246 1321.2965 0.182516 -387.010751 -387.002480 -387.001535 -387.044383 32.352 -1988.400318 -2001.874819 -2013.729092 -1846.878841 36837 gdb_36838 C(C1CC1)C12CN(C1)C2 4.20482 0.939970 0.902850 2.0012 86.00 -0.2221 0.0823 0.3044 1395.9835 0.195824 -367.119188 -367.110958 -367.110014 -367.152751 32.351 -2044.174573 -2058.563355 -2071.011251 -1895.872234 36838 gdb_36839 C(C1CO1)C12CC(C1)C2 4.16977 0.986610 0.946860 1.6799 83.35 -0.2631 0.0927 0.3559 1330.6016 0.183339 -387.018797 -387.010706 -387.009762 -387.052272 31.474 -1993.449256 -2007.036708 -2018.891608 -1851.829260 36839 gdb_36840 C(C1CO1)C12CC(C1)O2 4.33071 1.013610 0.970600 1.7770 76.01 -0.2343 0.0881 0.3223 1272.9880 0.158602 -422.933902 -422.925889 -422.924944 -422.967321 30.596 -1803.843646 -1815.702312 -1826.370592 -1675.303448 36840 gdb_36841 C(C1CO1)C12CN(C1)C2 4.29680 0.985350 0.943470 3.0782 79.30 -0.2251 0.0811 0.3062 1310.4924 0.171814 -403.041978 -403.033977 -403.033033 -403.075540 30.625 -1859.391371 -1872.146119 -1883.408023 -1724.203342 36841 gdb_36842 C(N1CC1)C12CC(C1)C2 4.16968 0.993540 0.954250 1.0422 87.30 -0.2312 0.0918 0.3230 1344.1483 0.195555 -367.128972 -367.120805 -367.119861 -367.162382 32.125 -2050.314121 -2064.742436 -2077.190332 -1901.915773 36842 gdb_36843 C(N1CC1)C12CC(C1)O2 4.24771 1.058080 1.012460 1.2803 80.05 -0.2320 0.0925 0.3246 1256.6253 0.170831 -403.043730 -403.035671 -403.034727 -403.076987 31.248 -1860.490766 -1873.209119 -1884.471023 -1725.111347 36843 gdb_36844 C(N1CC1)C12CN(C1)C2 4.31866 0.984330 0.944820 2.5207 83.19 -0.2226 0.0818 0.3043 1330.4085 0.184052 -383.152028 -383.143966 -383.143022 -383.185448 31.276 -1916.177798 -1929.782820 -1941.637720 -1774.163098 36844 gdb_36845 C1CC1OC12CC(C1)C2 4.19509 1.040560 0.999180 1.0220 83.25 -0.2421 0.0950 0.3370 1291.1656 0.183009 -387.018175 -387.010130 -387.009186 -387.051595 31.875 -1993.058945 -2006.675263 -2018.530163 -1851.404436 36845 gdb_36846 C1CC1OC12CN(C1)C2 4.33929 1.031040 0.989250 1.6945 79.46 -0.2404 0.0830 0.3234 1277.6094 0.171500 -403.043823 -403.035872 -403.034928 -403.077284 30.993 -1860.549125 -1873.335248 -1884.597152 -1725.297717 36846 gdb_36847 C(C1CC1)C12CC1CC2 4.19687 0.901990 0.854900 0.2415 89.82 -0.2413 0.0885 0.3298 1473.3976 0.206671 -351.115369 -351.106602 -351.105658 -351.149422 34.255 -2190.382288 -2205.323277 -2218.364169 -2036.010054 36847 gdb_36848 C(C1CC1)C12CC1CO2 4.24116 0.944070 0.891020 1.4412 82.90 -0.2288 0.0785 0.3073 1396.5169 0.182655 -387.033135 -387.024639 -387.023695 -387.066971 32.730 -2002.446480 -2015.779791 -2027.634691 -1861.053015 36848 gdb_36849 C(C1CC1)C12CC1OC2 4.38060 0.892750 0.845710 1.8782 82.13 -0.2279 0.0761 0.3040 1435.1622 0.182533 -387.028538 -387.020006 -387.019062 -387.062556 32.728 -1999.561821 -2012.872542 -2024.727442 -1858.282562 36849 gdb_36850 C(C1CC1)C12CCC1O2 4.24105 0.944350 0.864120 1.6759 82.72 -0.2442 0.0823 0.3264 1413.0450 0.182378 -387.042358 -387.033791 -387.032847 -387.076314 32.897 -2008.233995 -2021.522754 -2033.377654 -1866.915831 36850 gdb_36851 C(C1CO1)C12CC1CC2 4.06227 0.968410 0.880520 1.7506 83.11 -0.2443 0.0889 0.3331 1384.5305 0.182714 -387.039006 -387.030486 -387.029542 -387.072993 32.513 -2006.130585 -2019.448836 -2031.303736 -1864.831874 36851 gdb_36852 C(C1CO1)C12CC1CO2 4.39851 0.931240 0.876190 2.5054 75.29 -0.2366 0.0690 0.3056 1360.1987 0.158681 -422.955302 -422.947035 -422.946091 -422.989111 31.005 -1817.272339 -1828.971617 -1839.640525 -1688.976869 36852 gdb_36853 C(C1CO1)C12CC1OC2 4.19227 0.976060 0.886790 3.0936 75.46 -0.2299 0.0765 0.3064 1331.3730 0.158618 -422.952238 -422.943967 -422.943023 -422.986132 30.968 -1815.349652 -1827.046419 -1837.715327 -1687.107520 36853 gdb_36854 C(C1CO1)C12CCC1N2 4.43757 0.929840 0.890650 2.6057 79.62 -0.2455 0.0810 0.3265 1376.6756 0.171304 -403.081511 -403.073103 -403.072159 -403.115616 31.652 -1884.198684 -1896.698036 -1907.959940 -1749.351392 36854 gdb_36855 C(C1CO1)C12CCC1O2 4.41318 0.929160 0.853090 2.3821 75.21 -0.2516 0.0731 0.3247 1375.4271 0.158363 -422.964427 -422.956072 -422.955128 -422.998467 31.178 -1822.998359 -1834.642416 -1845.311324 -1694.847843 36855 gdb_36856 C(N1CC1)C12CC1CC2 3.59959 1.097290 1.029110 1.1914 85.91 -0.2185 0.0819 0.3004 1272.4601 0.195207 -367.144790 -367.136272 -367.135328 -367.178319 33.214 -2060.240059 -2074.448118 -2086.896014 -1911.916384 36856 gdb_36857 C(N1CC1)C12CC1CO2 3.76368 1.129240 0.994990 0.8224 79.74 -0.2298 0.0855 0.3153 1253.4156 0.170832 -403.066862 -403.058581 -403.057637 -403.100314 31.683 -1875.006305 -1887.585350 -1898.847254 -1739.749250 36857 gdb_36858 C(N1CC1)C12CC1OC2 4.46299 0.937930 0.885690 2.4783 79.50 -0.2306 0.0779 0.3084 1365.5489 0.170843 -403.062428 -403.054100 -403.053156 -403.096147 31.621 -1872.223930 -1884.773482 -1896.035386 -1737.134420 36858 gdb_36859 C(N1CC1)C12CCC1N2 3.64391 1.032770 0.986280 0.6656 82.91 -0.2338 0.0925 0.3263 1312.1314 0.183726 -383.194296 -383.185909 -383.184965 -383.227949 32.249 -1942.701348 -1956.102430 -1967.957330 -1800.832858 36859 gdb_36860 C(N1CC1)C12CCC1O2 3.76463 1.017070 0.971240 1.8860 79.25 -0.2401 0.0871 0.3272 1308.2570 0.170651 -403.075022 -403.066664 -403.065720 -403.108723 31.799 -1880.126778 -1892.657505 -1903.919409 -1745.025973 36860 gdb_36861 C1CC1OC12CC1CC2 4.38141 0.989060 0.924420 0.8094 83.20 -0.2350 0.0903 0.3253 1356.7218 0.182167 -387.032297 -387.023797 -387.022852 -387.066208 33.002 -2001.920627 -2015.251429 -2027.105701 -1860.574225 36861 gdb_36862 C1CC1OC12CC1OC2 4.63336 0.977290 0.906630 2.0809 75.62 -0.2330 0.0698 0.3028 1323.5626 0.158004 -422.943228 -422.934963 -422.934019 -422.977086 31.493 -1809.695795 -1821.396328 -1832.065236 -1681.431073 36862 gdb_36863 C1CC=C(C1)CC2CC2 4.22053 0.850110 0.755280 0.1777 92.88 -0.2237 0.0341 0.2578 1590.2340 0.207241 -351.162473 -351.153448 -351.152504 -351.197190 34.282 -2219.940472 -2234.719564 -2247.760456 -2065.984904 36863 gdb_36864 C1CC1CC2=CCOC2 4.45313 0.858400 0.762250 1.8531 85.87 -0.2237 0.0228 0.2465 1530.3003 0.183033 -387.079446 -387.070582 -387.069638 -387.114153 32.693 -2031.507049 -2044.609437 -2056.464337 -1890.660144 36864 gdb_36865 C1CC1CC2=NCCO2 4.36178 0.934750 0.834460 1.3082 80.67 -0.2384 0.0292 0.2676 1432.1392 0.172329 -403.157098 -403.148368 -403.147423 -403.192311 31.526 -1931.630207 -1943.927501 -1955.188777 -1797.478195 36865 gdb_36866 C(C1CN1)C1=NCCO1 4.33646 0.973270 0.867340 1.5721 77.15 -0.2430 0.0221 0.2652 1368.6485 0.161273 -419.197340 -419.188829 -419.187885 -419.232078 30.487 -1808.278253 -1819.823791 -1830.492699 -1680.205548 36866 gdb_36867 C(C1CO1)C1=CCCC1 4.09995 0.843210 0.809120 1.7505 85.63 -0.2272 0.0304 0.2576 1517.8221 0.183297 -387.084369 -387.075602 -387.074658 -387.119053 32.508 -2034.596276 -2047.759532 -2059.614432 -1893.734938 36867 gdb_36868 C(C1CO1)C1=CCOC1 4.41594 0.843330 0.802760 2.4347 78.62 -0.2275 0.0185 0.2460 1469.9233 0.159002 -423.000707 -422.992052 -422.991108 -423.035681 30.945 -1845.764385 -1857.220190 -1867.889098 -1718.199963 36868 gdb_36869 C(C1CO1)C1=NCCO1 4.93102 0.866290 0.793880 2.2235 73.52 -0.2442 0.0273 0.2715 1452.7046 0.148153 -439.078762 -439.070283 -439.069339 -439.113603 29.886 -1746.140429 -1756.817495 -1766.893407 -1624.869922 36869 gdb_36870 C1CC=C(C1)CN2CC2 4.43929 0.881450 0.779170 1.0288 89.89 -0.2266 0.0286 0.2552 1527.8167 0.195540 -367.194272 -367.185463 -367.184519 -367.228612 33.171 -2091.290459 -2105.315913 -2117.763809 -1943.475694 36870 gdb_36871 C1CN1CC2=CCOC2 4.45552 0.864930 0.827460 2.6588 82.57 -0.2251 0.0188 0.2440 1459.3541 0.171237 -403.112683 -403.103989 -403.103044 -403.147323 31.619 -1903.759395 -1916.079279 -1927.340555 -1769.247820 36871 gdb_36872 C1COC(=N1)CN2CC2 4.44427 0.931240 0.882040 0.3848 77.48 -0.2349 0.0219 0.2568 1385.3538 0.160610 -419.187100 -419.178574 -419.177630 -419.221997 30.414 -1801.852560 -1813.388686 -1824.057594 -1673.879630 36872 gdb_36873 C1CC1NC2=NCCO2 4.92517 0.924310 0.818350 1.3423 77.99 -0.2144 0.0643 0.2788 1427.5837 0.161118 -419.210684 -419.202112 -419.201168 -419.245125 31.158 -1816.651733 -1828.158993 -1838.827901 -1688.392658 36873 gdb_36874 C1CC1OC1=NCCC1 4.81706 0.910290 0.820250 0.9166 81.52 -0.2392 0.0374 0.2766 1456.8701 0.172026 -403.153822 -403.145308 -403.144364 -403.188007 31.727 -1929.574487 -1942.007323 -1953.269227 -1794.777396 36874 gdb_36875 C1CC1OC1=NCCN1 4.91492 0.932540 0.846610 1.6295 77.68 -0.2136 0.0608 0.2744 1406.1236 0.161030 -419.204036 -419.195699 -419.194755 -419.238039 31.036 -1812.480053 -1824.134778 -1834.803686 -1683.946129 36875 gdb_36876 C(C1C2CC1C2)N1CC1 4.41630 0.932390 0.907640 1.0006 87.20 -0.2299 0.0898 0.3197 1395.5439 0.195926 -367.121673 -367.113618 -367.112674 -367.155098 31.731 -2045.733933 -2060.232529 -2072.680425 -1897.344998 36876 gdb_36877 C(C1C2CC1O2)N1CC1 4.55156 0.922150 0.898610 2.6759 79.41 -0.2340 0.0804 0.3144 1362.6950 0.171158 -403.032875 -403.024883 -403.023939 -403.066394 30.787 -1853.679156 -1866.439552 -1877.701456 -1718.464144 36877 gdb_36878 C(C1C2CN1C2)N1CC1 4.49324 0.963700 0.933620 1.6606 83.92 -0.2260 0.0886 0.3146 1347.9158 0.184268 -383.146320 -383.138350 -383.137405 -383.179780 30.994 -1912.595976 -1926.258730 -1938.113002 -1770.606377 36878 gdb_36879 C(C1CC1)C1C2CC1C2 4.57333 0.842800 0.809190 0.0705 90.71 -0.2680 0.0962 0.3642 1534.2669 0.207611 -351.088577 -351.080310 -351.079365 -351.122273 32.833 -2173.570067 -2188.824811 -2201.865075 -2018.973812 36879 gdb_36880 C(C1CC1)C1C2CC1O2 4.73612 0.832560 0.798680 2.0072 82.93 -0.2323 0.0860 0.3183 1504.4659 0.182956 -387.000199 -386.992022 -386.991077 -387.033888 31.855 -1981.778844 -1995.312330 -2007.166603 -1840.293134 36880 gdb_36881 C(C1CO1)C1C2CC1C2 4.32202 0.939980 0.912620 1.6544 83.26 -0.2622 0.1007 0.3629 1371.7217 0.183659 -387.011620 -387.003628 -387.002684 -387.045143 31.064 -1988.945624 -2002.595200 -2014.450100 -1847.355748 36881 gdb_36882 C(C1CO1)C1C2CC1O2 4.39177 0.948220 0.918880 3.0571 75.43 -0.2337 0.0910 0.3246 1321.6405 0.159046 -422.923308 -422.915412 -422.914468 -422.956820 30.066 -1797.195816 -1809.127900 -1819.796808 -1668.713976 36882 gdb_36883 C(C1CO1)N1C2CC1C2 4.45898 0.977620 0.952480 1.5783 80.51 -0.2165 0.0969 0.3134 1314.3065 0.171331 -403.038826 -403.030923 -403.029979 -403.072168 30.608 -1857.413462 -1870.229706 -1881.491610 -1722.087381 36883 gdb_36884 C1CC1OC1C2CC1C2 4.45368 0.987920 0.965600 0.9686 83.38 -0.2400 0.0952 0.3352 1327.9340 0.183288 -387.012052 -387.004076 -387.003132 -387.045456 31.425 -1989.216708 -2002.876324 -2014.731224 -1847.552158 36884 gdb_36885 C1CC1OC1C2CC1O2 5.00521 0.912980 0.871320 1.7590 76.49 -0.2379 0.0785 0.3165 1376.1365 0.158524 -422.922899 -422.914969 -422.914025 -422.956424 30.468 -1796.939165 -1808.849913 -1819.518821 -1668.465482 36885 gdb_36886 C(C1C2CCC12)N1CC1 3.77775 0.980320 0.938880 1.0022 86.13 -0.2276 0.0817 0.3093 1366.9299 0.195540 -367.143440 -367.135051 -367.134107 -367.177065 32.670 -2059.392922 -2073.681929 -2086.129825 -1911.129488 36886 gdb_36887 C(C1C2COC12)N1CC1 3.81949 1.070230 1.003490 1.3097 78.79 -0.2271 0.0758 0.3029 1259.0284 0.171668 -403.060129 -403.052052 -403.051108 -403.093435 30.979 -1870.781287 -1883.488344 -1894.750248 -1735.432615 36887 gdb_36888 C(C1CC1)C1C2CCC12 4.22857 0.844270 0.821580 0.2654 89.75 -0.2447 0.0913 0.3360 1532.1120 0.207215 -351.110561 -351.101941 -351.100997 -351.144623 33.762 -2187.365225 -2202.398458 -2215.439350 -2032.998638 36888 gdb_36889 C(C1CC1)C1C2COC12 3.70433 1.024550 0.962130 1.6742 81.77 -0.2328 0.0796 0.3124 1321.7402 0.183240 -387.026316 -387.017991 -387.017046 -387.060113 32.108 -1998.167496 -2011.608111 -2023.462384 -1856.749558 36889 gdb_36890 C(C1CN1)N1C2CCC12 3.81832 1.011200 0.962750 2.3116 82.67 -0.2379 0.0654 0.3032 1321.9992 0.184018 -383.186690 -383.178440 -383.177496 -383.220273 31.908 -1937.928515 -1951.415566 -1963.270466 -1796.016099 36890 gdb_36891 C(C1CO1)C1C2CCC12 3.57069 1.051610 0.978120 1.5677 82.02 -0.2480 0.0927 0.3407 1301.5286 0.183339 -387.033541 -387.025235 -387.024291 -387.067142 31.984 -2002.701249 -2016.153787 -2028.008687 -1861.160319 36891 gdb_36892 C(C1CO1)C1C2COC12 4.76422 0.854060 0.831660 1.2670 75.61 -0.2371 0.0765 0.3136 1426.0474 0.159092 -422.949604 -422.941436 -422.940492 -422.983586 30.456 -1813.696793 -1825.458194 -1836.127102 -1685.509882 36892 gdb_36893 C(C1CO1)N1C2CCC12 3.73536 1.085260 1.013510 1.4322 79.02 -0.2357 0.0930 0.3288 1251.8681 0.171360 -403.070072 -403.061948 -403.061003 -403.103488 31.116 -1877.020609 -1889.698173 -1900.959449 -1741.740963 36893 gdb_36894 C1CC1OC1C2CCC12 3.65701 1.074970 1.031520 1.0416 82.36 -0.2333 0.0873 0.3206 1276.0251 0.182851 -387.029609 -387.021287 -387.020343 -387.063136 32.337 -2000.233883 -2013.676381 -2025.531281 -1858.646517 36894 gdb_36895 C1CC1OC1C2COC12 3.61011 1.199690 1.108030 1.5494 75.09 -0.2272 0.0722 0.2994 1166.6538 0.158940 -422.943677 -422.935724 -422.934780 -422.976627 30.604 -1809.977547 -1821.873863 -1832.542771 -1681.143047 36895 gdb_36896 C(C1CC1)C1CC2CC12 4.65740 0.813790 0.782440 0.2626 89.55 -0.2467 0.0919 0.3386 1569.0782 0.206962 -351.111796 -351.103151 -351.102207 -351.145723 33.913 -2188.140198 -2203.157744 -2216.198636 -2033.688898 36896 gdb_36897 C(C1CC1)C1CC2OC12 4.76500 0.826720 0.794260 1.7599 82.30 -0.2475 0.0911 0.3386 1508.0132 0.182672 -387.035342 -387.026910 -387.025966 -387.069171 32.417 -2003.831392 -2017.204864 -2029.059764 -1862.433534 36897 gdb_36898 C(C1CC1)C1OC2CC12 4.92640 0.846130 0.818280 1.4787 82.69 -0.2321 0.0871 0.3193 1488.3461 0.182713 -387.030907 -387.022508 -387.021564 -387.064664 32.479 -2001.048390 -2014.442569 -2026.297470 -1859.605351 36898 gdb_36899 C(C1CC2CC12)N1CC1 4.73610 0.854500 0.821240 1.0626 86.77 -0.2289 0.0895 0.3184 1492.6740 0.195299 -367.145655 -367.137212 -367.136268 -367.179359 32.787 -2060.782854 -2075.037976 -2087.485872 -1912.568993 36899 gdb_36900 C(C1CC2OC12)N1CC1 4.83317 0.870390 0.836790 1.9951 79.55 -0.2323 0.0903 0.3226 1430.2877 0.170945 -403.069180 -403.060951 -403.060007 -403.102773 31.309 -1876.460870 -1889.072546 -1900.334450 -1741.292294 36900 gdb_36901 C(C1CO1)C1CC2CC12 4.22833 0.915430 0.869940 1.6824 82.15 -0.2504 0.0918 0.3421 1408.1861 0.182999 -387.034969 -387.026587 -387.025643 -387.068736 32.171 -2003.597331 -2017.002179 -2028.857079 -1862.160568 36901 gdb_36902 C(C1CO1)C1CC2OC12 4.24517 0.946840 0.899760 2.1963 74.95 -0.2511 0.0915 0.3426 1335.2138 0.158735 -422.958486 -422.950327 -422.949383 -422.992147 30.651 -1819.270328 -1831.037377 -1841.706285 -1690.881986 36902 gdb_36903 C(C1CO1)C1OC2CC12 5.09677 0.840840 0.814290 2.6646 75.20 -0.2402 0.0775 0.3177 1441.4371 0.158778 -422.952819 -422.944656 -422.943712 -422.986581 30.719 -1815.714234 -1827.478773 -1838.147681 -1687.389271 36903 gdb_36904 C(C1OC2CC12)N1CC1 4.12616 0.999110 0.899050 1.9541 78.60 -0.2326 0.0753 0.3079 1337.1270 0.171021 -403.063050 -403.054855 -403.053911 -403.096625 31.381 -1872.614240 -1885.247252 -1896.509156 -1737.434369 36904 gdb_36905 C1CC1OC1CC2CC12 4.29504 0.959900 0.906500 1.0592 82.85 -0.2349 0.0835 0.3184 1376.6607 0.182604 -387.033115 -387.024723 -387.023779 -387.066979 32.508 -2002.433930 -2015.832502 -2027.687402 -1861.058035 36905 gdb_36906 C1CC1OC1CC2NC12 3.63673 1.168500 1.025820 2.2227 78.88 -0.2231 0.0784 0.3015 1224.6017 0.171246 -403.067281 -403.059063 -403.058119 -403.100784 31.796 -1875.269231 -1887.887809 -1899.149713 -1740.044179 36906 gdb_36907 C1CC1OC1CC2OC12 4.46732 0.959630 0.905000 2.6310 75.70 -0.2414 0.0779 0.3193 1337.6442 0.158192 -422.951635 -422.943459 -422.942515 -422.985386 31.034 -1814.971264 -1826.727645 -1837.396553 -1686.639398 36907 gdb_36908 C1CC1OC1CN2CC12 4.97483 0.892900 0.859180 1.5673 79.45 -0.2337 0.0785 0.3122 1411.8712 0.171094 -403.069834 -403.061583 -403.060639 -403.103548 31.519 -1876.871261 -1889.469132 -1900.731036 -1741.778614 36908 gdb_36909 C(C1CC1)C1CC=CC1 4.59265 0.798770 0.744880 0.1015 90.80 -0.2335 0.0314 0.2648 1609.4410 0.207271 -351.157174 -351.148338 -351.147394 -351.191474 34.057 -2216.615302 -2231.512993 -2244.553885 -2062.398062 36909 gdb_36910 C(C1CC1)C1CN=CO1 4.31744 0.938700 0.835760 1.8610 78.94 -0.2441 0.0264 0.2705 1407.9435 0.172433 -403.151372 -403.142928 -403.141984 -403.185703 31.241 -1928.037090 -1940.513852 -1951.775756 -1793.331616 36910 gdb_36911 C(C1CC=CC1)N1CC1 4.29743 0.881310 0.833000 1.0609 87.95 -0.2274 0.0339 0.2613 1474.1242 0.195638 -367.191731 -367.183131 -367.182187 -367.225757 32.871 -2089.695959 -2103.852562 -2116.300458 -1941.684156 36911 gdb_36912 C(C1CN=CO1)N1CC1 4.49403 0.977310 0.866370 1.5976 76.10 -0.2389 0.0238 0.2628 1345.0052 0.160669 -419.185296 -419.177058 -419.176114 -419.219246 30.201 -1800.720534 -1812.437382 -1823.106290 -1672.153353 36912 gdb_36913 C(C1CO1)C1CC=CC1 4.38251 0.894230 0.783740 1.7049 83.71 -0.2331 0.0315 0.2646 1476.8668 0.183291 -387.080392 -387.071800 -387.070856 -387.114574 32.330 -2032.100673 -2045.373743 -2057.228643 -1890.924325 36913 gdb_36914 C(C1CO1)C1CN=CO1 5.10819 0.859490 0.807110 1.8898 72.31 -0.2495 0.0220 0.2715 1416.6584 0.148477 -439.074513 -439.066301 -439.065356 -439.108797 29.505 -1743.474143 -1754.318754 -1764.394038 -1621.854114 36914 gdb_36915 C1CC1OC1CC=CC1 3.89031 0.987780 0.891890 1.0061 84.21 -0.2327 0.0308 0.2635 1382.0053 0.182743 -387.075724 -387.067170 -387.066225 -387.109920 32.745 -2029.171461 -2042.468376 -2054.322649 -1888.003899 36915 gdb_36916 C1CC1OC1CN=CO1 4.36327 1.032490 0.926100 2.2341 72.49 -0.2558 0.0219 0.2778 1282.2521 0.148199 -439.077061 -439.068994 -439.068050 -439.110930 29.772 -1745.073036 -1756.008635 -1766.084547 -1623.192591 36916 gdb_36917 C(C1CC1)C1CCC=C1 4.28489 0.855180 0.756060 0.2175 91.75 -0.2321 0.0301 0.2622 1577.0035 0.207218 -351.157091 -351.148194 -351.147250 -351.191535 34.130 -2216.563218 -2231.422632 -2244.463524 -2062.436340 36917 gdb_36918 C(C1CC1)C1COC=N1 4.44651 0.900310 0.803210 1.3950 79.54 -0.2447 0.0236 0.2683 1446.4388 0.172497 -403.148488 -403.140017 -403.139073 -403.182860 31.251 -1926.227354 -1938.687173 -1949.949077 -1791.547608 36918 gdb_36919 C(C1CC1)C1OCC=C1 4.72819 0.842750 0.788920 1.3827 85.29 -0.2282 0.0184 0.2465 1519.1034 0.182985 -387.079388 -387.070702 -387.069758 -387.113717 32.618 -2031.470654 -2044.684738 -2056.539638 -1890.386550 36919 gdb_36920 C(C1CCC=C1)N1CC1 4.39668 0.893870 0.787190 0.9434 88.77 -0.2300 0.0281 0.2581 1505.7182 0.195609 -367.190849 -367.182156 -367.181211 -367.225048 33.007 -2089.142496 -2103.240741 -2115.688009 -1941.239252 36920 gdb_36921 C(C1CO1)C1CCC=C1 4.80815 0.804100 0.750710 1.6033 85.01 -0.2371 0.0258 0.2629 1563.6796 0.183427 -387.079927 -387.071300 -387.070356 -387.114236 32.331 -2031.808881 -2045.059989 -2056.914889 -1890.712227 36921 gdb_36922 C(C1CO1)C1COC=N1 5.19245 0.832810 0.782150 2.1041 72.78 -0.2504 0.0189 0.2693 1447.6599 0.148595 -439.072525 -439.064291 -439.063347 -439.106817 29.495 -1742.226655 -1753.057461 -1763.133373 -1620.611646 36922 gdb_36923 C(C1CO1)C1OCC=C1 4.90635 0.836900 0.782110 2.6571 77.65 -0.2366 0.0119 0.2486 1474.1376 0.159086 -423.001572 -422.993133 -422.992189 -423.035806 30.863 -1846.307181 -1857.898527 -1868.567435 -1718.278402 36923 gdb_36924 C(C1COC=N1)N1CC1 4.61704 0.940270 0.834930 1.4633 76.69 -0.2315 0.0210 0.2524 1378.6845 0.160755 -419.182643 -419.174380 -419.173436 -419.216627 30.200 -1799.055753 -1810.756913 -1821.425821 -1670.509907 36924 gdb_36925 C(C1OCC=C1)N1CC1 4.39766 0.941590 0.834660 1.8949 81.65 -0.2290 0.0162 0.2452 1409.7071 0.171396 -403.111605 -403.103139 -403.102195 -403.145631 31.495 -1903.082940 -1915.545896 -1926.807800 -1768.186075 36925 gdb_36926 C1CC1OC1CCC=C1 4.44820 0.923760 0.815200 0.9871 85.53 -0.2338 0.0216 0.2554 1461.4636 0.182939 -387.076239 -387.067603 -387.066659 -387.110590 32.734 -2029.494628 -2042.740088 -2054.594988 -1888.424330 36926 gdb_36927 C1CC1OC1OCC=C1 4.82489 0.926580 0.870350 0.9772 78.20 -0.2495 0.0094 0.2588 1385.0414 0.159109 -423.005453 -422.997158 -422.996214 -423.039337 31.019 -1848.742543 -1860.424250 -1871.093159 -1720.494136 36927 gdb_36928 C1CCC(C1)CC2CC2 4.19757 0.766510 0.719270 0.1045 92.79 -0.2694 0.0832 0.3526 1707.7150 0.230982 -352.364478 -352.354963 -352.354019 -352.401159 35.716 -2346.357807 -2362.606526 -2376.833410 -2180.263705 36928 gdb_36929 C(C1CC1)C1CCCO1 4.19811 0.881970 0.776280 1.5603 86.14 -0.2362 0.0876 0.3238 1547.3749 0.207014 -388.288143 -388.278972 -388.278027 -388.323630 34.119 -2162.123675 -2176.810523 -2189.850788 -2008.395265 36929 gdb_36930 C(C1CC1)C1CCOC1 4.27222 0.830890 0.735330 1.7297 85.51 -0.2372 0.0857 0.3229 1596.0617 0.207080 -388.283469 -388.274238 -388.273293 -388.318882 34.073 -2159.190698 -2173.839896 -2186.880160 -2005.415853 36930 gdb_36931 C(C1CC1)C1COCO1 4.36638 0.884960 0.788190 1.2367 78.38 -0.2487 0.0907 0.3395 1483.5077 0.183356 -424.209952 -424.201102 -424.200158 -424.245065 32.336 -1976.724886 -1989.835432 -2001.690332 -1835.876726 36931 gdb_36932 C1CC1CC2OCCO2 4.71206 0.824770 0.774040 1.0596 79.41 -0.2501 0.0914 0.3415 1546.2194 0.183213 -424.214781 -424.205843 -424.204899 -424.250127 32.422 -1979.755127 -1992.810452 -2004.665352 -1839.053176 36932 gdb_36933 C1CCC(C1)CN2CC2 4.34581 0.802290 0.747890 0.9972 90.02 -0.2290 0.0848 0.3138 1631.6093 0.219373 -368.398632 -368.389433 -368.388488 -368.433871 34.588 -2219.185579 -2234.743409 -2248.376670 -2058.563982 36933 gdb_36934 C(C1CCCO1)N1CC1 4.33777 0.915710 0.801680 1.4561 83.11 -0.2270 0.0848 0.3119 1485.7762 0.195695 -404.321934 -404.313042 -404.312098 -404.356772 32.911 -2034.723660 -2048.696403 -2061.144299 -1886.965371 36934 gdb_36935 C(C1CCOC1)N1CC1 3.87559 0.935160 0.843350 0.9785 82.37 -0.2319 0.0847 0.3166 1442.7907 0.195856 -404.316238 -404.307419 -404.306474 -404.351235 32.740 -2031.149369 -2045.167920 -2057.615189 -1883.490854 36935 gdb_36936 C(C1CO1)C1CCCC1 4.17427 0.847130 0.746480 1.6424 85.71 -0.2617 0.0838 0.3455 1580.0156 0.207003 -388.287795 -388.278597 -388.277652 -388.323296 34.003 -2161.905302 -2176.575207 -2189.615472 -2008.185677 36936 gdb_36937 C(C1CO1)C1CCCO1 4.61472 0.817550 0.761300 1.8965 79.23 -0.2505 0.0811 0.3316 1552.3906 0.183275 -424.211848 -424.202896 -424.201952 -424.247408 32.318 -1977.914643 -1990.961183 -2002.816083 -1837.346980 36937 gdb_36938 C(C1CO1)C1CCOC1 4.57739 0.790280 0.741030 2.3856 78.83 -0.2408 0.0824 0.3232 1570.9231 0.183141 -424.206151 -424.197148 -424.196203 -424.241649 32.320 -1974.339724 -1987.354261 -1999.208533 -1833.733155 36938 gdb_36939 C(C1CO1)C1COCO1 5.00357 0.812820 0.766280 2.3316 71.80 -0.2554 0.0863 0.3417 1494.6151 0.159386 -460.133289 -460.124631 -460.123687 -460.168886 30.601 -1792.284931 -1803.738225 -1814.407133 -1664.855423 36939 gdb_36940 C(C1CO1)C1OCCO1 4.92013 0.818020 0.765850 2.9614 71.98 -0.2582 0.0851 0.3433 1501.1312 0.159263 -460.136396 -460.127714 -460.126770 -460.171553 30.692 -1794.234601 -1805.672835 -1816.341743 -1666.528990 36940 gdb_36941 C(C1COCO1)N1CC1 4.53491 0.918180 0.811130 0.8703 75.85 -0.2354 0.0930 0.3284 1426.7893 0.171720 -440.244038 -440.235394 -440.234450 -440.278777 31.215 -1849.509986 -1861.860619 -1873.122523 -1714.804512 36941 gdb_36942 C1CN1CC2OCCO2 3.24949 1.171070 1.101590 0.9273 75.20 -0.2316 0.0916 0.3233 1203.3699 0.171736 -440.246070 -440.237583 -440.236639 -440.280110 31.183 -1850.785085 -1863.234236 -1874.496140 -1715.640981 36942 gdb_36943 C1CCC(C1)OC2CC2 3.97322 0.896360 0.856410 0.9540 86.17 -0.2395 0.0842 0.3237 1487.3497 0.206776 -388.284569 -388.275496 -388.274552 -388.320188 34.231 -2159.880958 -2174.629302 -2187.670194 -2006.235379 36943 gdb_36944 C1CC1OC1CCCO1 4.41484 0.912080 0.863080 0.7471 79.21 -0.2499 0.0889 0.3388 1435.7441 0.183511 -424.217319 -424.208671 -424.207726 -424.251754 32.372 -1981.347745 -1994.585047 -2006.439320 -1840.074134 36944 gdb_36945 C1CC1OC1CCOC1 4.10524 0.919100 0.825190 1.3215 78.92 -0.2387 0.0754 0.3140 1447.6353 0.182956 -424.201077 -424.192262 -424.191318 -424.236607 32.594 -1971.155744 -1984.288252 -1996.143152 -1830.569255 36945 gdb_36946 C1CC(C1)CC2CCC2 4.58739 0.720500 0.703330 0.0536 93.56 -0.2732 0.0842 0.3574 1757.4342 0.230304 -352.340096 -352.330770 -352.329826 -352.375233 35.547 -2331.057883 -2347.425200 -2361.652084 -2163.994907 36946 gdb_36947 C(C1CCC1)C1CCO1 4.33255 0.845010 0.752580 1.6310 86.39 -0.2403 0.0862 0.3264 1585.0342 0.206598 -388.263711 -388.254598 -388.253654 -388.298794 33.803 -2146.792375 -2161.515619 -2174.556511 -1992.810452 36947 gdb_36948 C1CC(C1)CC2COC2 4.80619 0.715150 0.705340 1.9547 85.75 -0.2412 0.0756 0.3168 1700.5240 0.206705 -388.258062 -388.248897 -388.247953 -388.293512 33.649 -2143.247577 -2157.938190 -2170.979082 -1989.495949 36948 gdb_36949 C(C1CCO1)C1CCO1 4.91689 0.781960 0.775000 2.1563 79.43 -0.2390 0.0759 0.3149 1568.8189 0.182883 -424.187278 -424.178307 -424.177362 -424.222630 32.085 -1962.496747 -1975.531364 -1987.385636 -1821.798562 36949 gdb_36950 C(C1COC1)C1CCO1 4.34521 0.863080 0.771740 3.3884 78.51 -0.2355 0.0731 0.3086 1505.7812 0.182964 -424.182200 -424.173228 -424.172284 -424.217623 31.943 -1959.310256 -1972.344246 -1984.199146 -1818.656624 36950 gdb_36951 C1C(CO1)CC2COC2 5.03853 0.710440 0.706940 0.0153 78.04 -0.2466 0.0667 0.3133 1643.1972 0.182952 -424.175562 -424.166484 -424.165540 -424.211808 31.794 -1955.144852 -1968.112325 -1979.967225 -1815.007659 36951 gdb_36952 C1CC(C1)OC2CCC2 4.67430 0.831910 0.744720 0.9036 86.98 -0.2391 0.0780 0.3171 1602.2565 0.206343 -388.265068 -388.256094 -388.255150 -388.299885 34.077 -2147.643905 -2162.454372 -2175.495264 -1993.495064 36952 gdb_36953 C1CC(C1)OC2COC2 4.81966 0.826940 0.745070 2.2134 79.32 -0.2453 0.0690 0.3143 1551.0275 0.182435 -424.180950 -424.172093 -424.171149 -424.216071 32.325 -1958.525870 -1971.632023 -1983.486923 -1817.682730 36953 gdb_36954 C1C(CO1)NC2COC2 4.90269 0.779990 0.708950 0.8609 75.33 -0.2304 0.0605 0.2909 1574.1099 0.171312 -440.217232 -440.208388 -440.207444 -440.252389 31.552 -1832.688980 -1844.914111 -1856.176015 -1698.245804 36954 gdb_36955 C1C(CO1)OC2COC2 5.37408 0.759120 0.757240 1.0593 71.88 -0.2521 0.0564 0.3085 1530.7498 0.158606 -460.095942 -460.087197 -460.086253 -460.131337 30.503 -1768.849352 -1780.248053 -1790.916961 -1641.293088 36955 gdb_36956 C1CC1CN=C2CCO2 5.85404 0.702010 0.659190 2.1703 84.30 -0.2448 0.0305 0.2753 1739.7418 0.171157 -403.127186 -403.118242 -403.117298 -403.162916 32.400 -1912.860158 -1925.023164 -1936.285069 -1779.032568 36956 gdb_36957 C(N=C1CCO1)C1CN1 3.81218 0.986890 0.870300 2.6787 78.38 -0.2352 0.0205 0.2557 1373.6464 0.160460 -419.168500 -419.159935 -419.158991 -419.202725 31.202 -1790.180893 -1801.692546 -1812.361454 -1661.786277 36957 gdb_36958 C(N=C1CCO1)C1CO1 4.65055 0.790680 0.761970 2.0146 76.30 -0.2470 0.0268 0.2739 1539.1358 0.147227 -439.049937 -439.041307 -439.040363 -439.085054 30.633 -1728.052482 -1738.634794 -1748.710706 -1606.955168 36958 gdb_36959 C1CC1N=COC2CC2 5.10868 0.680360 0.644110 2.8417 84.44 -0.2325 0.0204 0.2529 1792.4991 0.169613 -403.105538 -403.096320 -403.095376 -403.140987 33.730 -1899.275843 -1911.266912 -1922.528816 -1765.271923 36959 gdb_36960 C1CC1CCCC2CC2 6.14338 0.512750 0.507090 0.0759 94.13 -0.2643 0.0944 0.3587 2282.2563 0.228966 -352.335155 -352.325055 -352.324111 -352.371510 37.628 -2327.957361 -2343.838986 -2358.065870 -2161.658691 36960 gdb_36961 C(CC1CC1)CC1CO1 5.48948 0.543990 0.521090 1.7144 87.09 -0.2616 0.0944 0.3560 2157.0523 0.205094 -388.258066 -388.248223 -388.247278 -388.294354 35.853 -2143.250087 -2157.515249 -2170.555514 -1990.024312 36961 gdb_36962 C1CC1CCCN2CC2 6.36290 0.529480 0.523820 1.0564 91.21 -0.2293 0.0916 0.3209 2195.2833 0.217310 -368.368794 -368.358902 -368.357957 -368.404921 36.516 -2200.461965 -2215.584932 -2229.218192 -2040.397597 36962 gdb_36963 C1CC1CCOC2CC2 6.49772 0.554650 0.548010 0.9995 87.56 -0.2419 0.0945 0.3365 2106.9715 0.204815 -388.252388 -388.242535 -388.241591 -388.288679 36.121 -2139.687091 -2153.945978 -2166.986870 -1986.463198 36963 gdb_36964 C(CC1CO1)CC1CO1 6.63797 0.527130 0.519480 2.3009 80.22 -0.2630 0.0935 0.3565 2119.3681 0.181138 -424.180993 -424.171376 -424.170432 -424.217245 34.101 -1958.552853 -1971.182099 -1983.036999 -1818.419426 36964 gdb_36965 C(CC1CO1)CN1CC1 5.74455 0.562110 0.538180 1.7868 84.11 -0.2316 0.0916 0.3232 2071.1101 0.193460 -404.291684 -404.282069 -404.281124 -404.327592 34.728 -2015.741513 -2029.260567 -2041.707836 -1868.654659 36965 gdb_36966 C(CC1CO1)OC1CC1 5.74468 0.588780 0.565760 1.1308 80.48 -0.2456 0.0932 0.3387 1984.6781 0.180863 -424.174901 -424.165294 -424.164350 -424.211139 34.369 -1954.730068 -1967.365589 -1979.220489 -1814.587856 36966 gdb_36967 C1CN1CCCN2CC2 6.58863 0.547720 0.541670 1.1923 88.29 -0.2302 0.0900 0.3201 2108.3796 0.205584 -384.402327 -384.392629 -384.391684 -384.438242 35.422 -2072.900053 -2087.255576 -2100.295841 -1919.080027 36967 gdb_36968 C1CC1OCCN2CC2 6.76242 0.571780 0.566550 0.8431 84.54 -0.2332 0.0926 0.3258 2026.7440 0.193152 -404.285087 -404.275444 -404.274500 -404.320998 35.030 -2011.601836 -2025.103320 -2037.551216 -1864.516864 36968 gdb_36969 C1CC1COCC2CC2 6.08551 0.573780 0.562650 0.7355 88.00 -0.2470 0.0918 0.3389 2065.7214 0.205017 -388.252401 -388.242538 -388.241594 -388.288755 35.905 -2139.695248 -2153.947860 -2166.988752 -1986.510889 36969 gdb_36970 C(OCC1CN1)C1CC1 5.50905 0.603380 0.572300 2.3783 84.46 -0.2436 0.0783 0.3218 1987.3838 0.193943 -404.291707 -404.282036 -404.281091 -404.327999 34.834 -2015.755946 -2029.239859 -2041.687128 -1868.910055 36970 gdb_36971 C(OCC1CN1)C1CN1 6.35138 0.582760 0.570350 3.8034 81.24 -0.2456 0.0697 0.3153 1980.4708 0.182730 -420.330793 -420.321284 -420.320340 -420.366976 33.825 -1891.678591 -1904.374981 -1916.229881 -1751.141676 36971 gdb_36972 C(OCC1CO1)C1CC1 5.76061 0.593730 0.565020 2.2993 80.99 -0.2548 0.0840 0.3388 1987.4858 0.180978 -424.173117 -424.163500 -424.162556 -424.209405 34.180 -1953.610592 -1966.239838 -1978.094738 -1813.499755 36972 gdb_36973 C(OCC1CO1)C1CN1 6.71101 0.572040 0.563160 3.6355 77.64 -0.2466 0.0728 0.3195 1980.8171 0.169828 -440.212160 -440.202718 -440.201774 -440.248320 33.141 -1829.506255 -1841.356135 -1852.618039 -1695.692470 36973 gdb_36974 C(OCC1CO1)C1CO1 7.07073 0.563210 0.556900 2.8629 74.04 -0.2620 0.0749 0.3369 1977.5700 0.156966 -460.093652 -460.084300 -460.083356 -460.129679 32.440 -1767.412356 -1778.430159 -1789.099068 -1640.252678 36974 gdb_36975 C1CC(C1)CCC2CC2 4.83753 0.621580 0.605570 0.1559 93.65 -0.2667 0.0898 0.3566 1973.0132 0.229719 -352.337580 -352.327891 -352.326947 -352.373258 36.564 -2329.479070 -2345.618602 -2359.845486 -2162.755577 36975 gdb_36976 C(CC1CCC1)C1CO1 5.75202 0.610650 0.577940 1.6787 86.98 -0.2617 0.0895 0.3512 1960.9747 0.205751 -388.260598 -388.251139 -388.250195 -388.296234 34.818 -2144.838940 -2159.345065 -2172.385957 -1991.204029 36976 gdb_36977 C(CC1CCO1)C1CC1 5.52890 0.635130 0.600240 1.5782 86.83 -0.2406 0.0896 0.3302 1917.8895 0.205910 -388.261494 -388.251965 -388.251021 -388.297310 34.854 -2145.401188 -2159.863388 -2172.904280 -1991.879228 36977 gdb_36978 C(CC1CCO1)C1CO1 4.74567 0.677330 0.661480 2.0004 79.65 -0.2435 0.0873 0.3308 1760.9848 0.182023 -424.184295 -424.175028 -424.174084 -424.220043 33.070 -1960.624888 -1973.473762 -1985.328662 -1820.175196 36978 gdb_36979 C1CC1CCC2COC2 4.77182 0.630410 0.617700 2.0043 85.84 -0.2414 0.0803 0.3217 1889.6126 0.206055 -388.255576 -388.246042 -388.245098 -388.291645 34.669 -2141.687589 -2156.146652 -2169.187544 -1988.324390 36979 gdb_36980 C(CC1COC1)C1CO1 5.89285 0.613110 0.583060 1.9760 79.14 -0.2442 0.0777 0.3219 1887.9198 0.182014 -424.178387 -424.169048 -424.168104 -424.214517 32.965 -1956.917564 -1969.721258 -1981.576158 -1816.707581 36980 gdb_36981 C1CC(C1)CCN2CC2 5.00893 0.644150 0.627220 0.9990 90.70 -0.2292 0.0879 0.3172 1891.1785 0.217924 -368.371308 -368.361788 -368.360844 -368.406863 35.515 -2202.039523 -2217.395923 -2231.029811 -2041.616219 36981 gdb_36982 C(CN1CC1)C1CCO1 5.64568 0.662490 0.623900 1.8372 83.90 -0.2297 0.0866 0.3163 1832.8028 0.194220 -404.294984 -404.285664 -404.284719 -404.330575 33.742 -2017.812293 -2031.516462 -2043.963730 -1870.526518 36982 gdb_36983 C1CN1CCC2COC2 5.00975 0.649340 0.636270 1.6585 82.97 -0.2354 0.0779 0.3133 1816.9993 0.194356 -404.289099 -404.279757 -404.278812 -404.325009 33.577 -2014.119402 -2027.809766 -2040.257035 -1867.033803 36983 gdb_36984 C1CC(C1)COC2CC2 4.86283 0.692760 0.668540 0.8839 87.18 -0.2424 0.0921 0.3345 1791.0051 0.205487 -388.254942 -388.245486 -388.244542 -388.290655 35.068 -2141.289749 -2155.797757 -2168.838649 -1987.703156 36984 gdb_36985 C(OC1CC1)C1CCO1 5.74592 0.687350 0.648430 1.2217 79.76 -0.2455 0.0774 0.3228 1765.2490 0.181730 -424.176467 -424.167173 -424.166229 -424.212346 33.338 -1955.712747 -1968.544679 -1980.399579 -1815.345259 36985 gdb_36986 C1CC1OCC2COC2 4.68661 0.717750 0.697340 1.9853 79.43 -0.2444 0.0859 0.3303 1686.0102 0.181819 -424.172836 -424.163555 -424.162611 -424.208817 33.172 -1953.434262 -1966.274351 -1978.129251 -1813.130780 36986 gdb_36987 C1CC(C1)OCC2CC2 5.09756 0.673970 0.659960 0.8371 87.35 -0.2424 0.0875 0.3299 1819.6808 0.205691 -388.258928 -388.249500 -388.248556 -388.294556 34.993 -2143.791000 -2158.316578 -2171.357470 -1990.151069 36987 gdb_36988 C(OC1CCC1)C1CN1 5.84377 0.669260 0.630710 2.4624 84.15 -0.2435 0.0781 0.3216 1822.1179 0.194595 -404.298155 -404.288909 -404.287964 -404.333591 33.939 -2019.802124 -2033.552729 -2045.999997 -1872.419085 36988 gdb_36989 C(OC1CCC1)C1CO1 6.08207 0.658810 0.622080 2.4381 80.57 -0.2495 0.0816 0.3311 1820.0152 0.181649 -424.179490 -424.170307 -424.169362 -424.214982 33.270 -1957.609707 -1970.511292 -1982.365564 -1816.999373 36989 gdb_36990 C1CC1COC2COC2 5.09941 0.677070 0.667550 2.2704 79.76 -0.2456 0.0726 0.3182 1752.4612 0.181793 -424.174770 -424.165470 -424.164526 -424.210700 33.219 -1954.647864 -1967.476031 -1979.330931 -1814.312379 36990 gdb_36991 C(OC1COC1)C1CN1 6.00768 0.668500 0.633110 2.8074 76.55 -0.2487 0.0640 0.3126 1760.6182 0.170710 -440.213563 -440.204450 -440.203505 -440.249279 32.149 -1830.386650 -1842.442980 -1853.704257 -1696.294251 36991 gdb_36992 C(OC1COC1)C1CO1 6.26906 0.658490 0.624630 2.7005 72.96 -0.2496 0.0654 0.3150 1757.3042 0.157797 -460.094887 -460.085842 -460.084898 -460.130631 31.468 -1768.187330 -1779.397778 -1790.066686 -1640.850066 36992 gdb_36993 C1=C2C3C4C1C1C2C3N41 3.07342 2.707610 2.468570 1.0480 76.08 -0.1860 -0.0825 0.1035 689.0248 0.126135 -363.408410 -363.403115 -363.402171 -363.437618 23.509 -1599.182841 -1610.082045 -1618.971965 -1488.260585 36993 gdb_36994 C1=C2C3C4C1C1C4C3C21 2.98857 2.663210 2.421260 1.8759 80.19 -0.1830 -0.0680 0.1150 712.5044 0.137517 -347.369088 -347.363650 -347.362706 -347.398368 24.578 -1723.112104 -1734.810754 -1744.293670 -1605.857654 36994 gdb_36995 C1=C2C3C4C1C1C4N3C21 3.03106 2.760780 2.465410 3.3957 73.98 -0.2058 -0.0608 0.1450 689.3159 0.126400 -363.414711 -363.409418 -363.408474 -363.443870 23.536 -1603.136775 -1614.037234 -1622.927154 -1492.183772 36995 gdb_36996 C1=C2C3C4C1N1C4C3C21 3.03749 2.780870 2.477700 2.4615 73.70 -0.2100 -0.0535 0.1565 686.4518 0.126623 -363.425183 -363.419977 -363.419033 -363.454233 23.358 -1609.708050 -1620.663102 -1629.553022 -1498.686647 36996 gdb_36997 C1=C2C3C4C2C2C1C2N34 3.03012 2.332570 1.677570 2.0757 77.76 -0.2144 -0.0246 0.1898 811.9645 0.127861 -363.574647 -363.568825 -363.567881 -363.604429 24.824 -1703.498055 -1714.066561 -1722.956481 -1592.935989 36997 gdb_36998 C1=C2C3C4C3C2N2C1C42 3.37248 2.464110 2.155890 1.9145 75.71 -0.2080 -0.0351 0.1729 721.6077 0.127427 -363.503502 -363.498308 -363.497363 -363.532525 23.757 -1658.853927 -1669.816509 -1678.705802 -1547.815582 36998 gdb_36999 C1=C2C3C4C3N3C1C3C24 2.94336 2.410770 1.689910 1.2245 77.92 -0.2117 -0.0251 0.1865 808.5747 0.127906 -363.574843 -363.569021 -363.568077 -363.604614 24.809 -1703.621047 -1714.189553 -1723.079473 -1593.052078 36999 gdb_37000 C1=C2C3C4C5C1C5C2C34 3.28217 2.401120 2.120140 1.3583 79.59 -0.1948 -0.0223 0.1725 746.4796 0.139017 -347.462171 -347.456810 -347.455866 -347.491277 24.855 -1781.522524 -1793.269492 -1802.752408 -1664.158888 37000 gdb_37001 C1=C2C3C4C5C1C5C2N34 3.35693 2.448080 2.157850 2.1827 74.99 -0.2120 -0.0374 0.1746 722.3580 0.127675 -363.503750 -363.498564 -363.497619 -363.532784 23.654 -1659.009549 -1669.977152 -1678.866444 -1547.978107 37001 gdb_37002 N1=C2C3C4C1C4C1C3N21 3.37960 2.495000 2.225940 3.8270 70.69 -0.2110 -0.0464 0.1646 699.0885 0.114900 -379.558782 -379.553435 -379.552491 -379.587973 23.605 -1544.938453 -1554.915846 -1563.212770 -1440.382904 37002 gdb_37003 C1=CC23C=CC4C2C1C34 4.02177 1.991020 1.578760 0.1046 80.17 -0.2156 -0.0047 0.2109 843.4035 0.138476 -347.480200 -347.474535 -347.473590 -347.509641 25.705 -1792.835884 -1804.392089 -1813.874378 -1675.682463 37003 gdb_37004 C1=CC23C=CC4C2C1N34 4.11359 2.045000 1.621090 1.5831 75.87 -0.2107 -0.0193 0.1914 815.7195 0.126760 -363.513792 -363.508218 -363.507274 -363.543172 24.999 -1665.310995 -1676.035123 -1684.925043 -1554.496670 37004 gdb_37005 C1CC2(C1)CC23CCC3 3.53113 1.084570 1.029720 0.0566 90.66 -0.2441 0.0886 0.3327 1310.8952 0.206444 -351.120546 -351.111781 -351.110836 -351.154485 34.086 -2193.630902 -2208.573146 -2221.613411 -2039.187132 37005 gdb_37006 C1C2(CCC2)C11CCO1 3.12982 1.200230 1.187110 1.5452 83.45 -0.2191 0.0775 0.2966 1190.4580 0.182556 -387.043056 -387.034561 -387.033617 -387.076666 32.510 -2008.671997 -2022.005935 -2033.860835 -1867.136714 37006 gdb_37007 C1CC2(C1)CC23COC3 3.13424 1.144390 1.141780 1.9419 82.93 -0.2394 0.0708 0.3101 1214.4229 0.182726 -387.037860 -387.029412 -387.028468 -387.071413 32.261 -2005.411460 -2018.774892 -2030.629792 -1863.840409 37007 gdb_37008 C1C2(CCO2)C11CCO1 3.36184 1.202010 1.184430 0.4477 76.25 -0.2110 0.0542 0.2651 1151.1884 0.158617 -422.963493 -422.955196 -422.954251 -422.997034 30.957 -1822.412265 -1834.092718 -1844.760998 -1693.948623 37008 gdb_37009 C1C2(COC2)C11CCO1 3.35227 1.163630 1.147780 2.5592 76.04 -0.2281 0.0661 0.2943 1167.4473 0.158921 -422.959181 -422.950973 -422.950029 -422.992541 30.637 -1819.706447 -1831.442747 -1842.111655 -1691.129225 37009 gdb_37010 C1C2(C13COC3)COC2 3.40191 1.103510 1.093160 1.8809 75.62 -0.2476 0.0512 0.2988 1196.0833 0.158878 -422.954062 -422.945827 -422.944882 -422.987520 30.488 -1816.494228 -1828.213586 -1838.881867 -1687.978502 37010 gdb_37011 C1CC2(C1)C3(N2)COC3 3.31497 1.135170 1.118820 2.1227 79.47 -0.2394 0.0628 0.3023 1205.3204 0.171295 -403.084843 -403.076584 -403.075639 -403.118095 31.526 -1886.289544 -1898.882395 -1910.143671 -1750.906987 37011 gdb_37012 C1CC2(C1)C3(O2)CCC3 3.23361 1.157990 1.137760 1.7196 82.94 -0.2513 0.0708 0.3221 1223.0074 0.182386 -387.057102 -387.048741 -387.047797 -387.090256 32.678 -2017.485988 -2030.904013 -2042.758913 -1875.664562 37012 gdb_37013 C1CC2(C1)C3(O2)COC3 3.49661 1.125120 1.094000 2.0942 75.65 -0.2518 0.0648 0.3166 1201.6106 0.158536 -422.971803 -422.963650 -422.962706 -423.004924 30.891 -1827.626865 -1839.397679 -1850.066587 -1698.899669 37013 gdb_37014 C1C2(CO1)C3(N2)COC3 3.62468 1.095230 1.066250 1.4172 72.20 -0.2485 0.0435 0.2920 1188.9416 0.147409 -438.999657 -438.991615 -438.990671 -439.032853 29.745 -1696.501329 -1707.452617 -1717.528529 -1574.198570 37014 gdb_37015 C1C2(CO1)C3(O2)COC3 3.84912 1.085110 1.042090 0.0804 68.45 -0.2592 0.0484 0.3076 1185.7800 0.134702 -458.885230 -458.877292 -458.876348 -458.918330 29.088 -1636.968296 -1647.096291 -1656.579207 -1521.342860 37015 gdb_37016 C1C23CC=CC12C=CC3 3.13473 1.772710 1.507520 0.2719 83.99 -0.2164 0.0123 0.2287 946.0142 0.162159 -348.758801 -348.752111 -348.751166 -348.789300 28.781 -1967.317899 -1980.008013 -1990.676294 -1837.457421 37016 gdb_37017 C1C23CC=CC12N=CO3 3.24661 1.897690 1.634070 1.6577 71.54 -0.2369 0.0023 0.2393 856.5065 0.126942 -400.742862 -400.736658 -400.735714 -400.773020 26.060 -1672.378628 -1682.706799 -1691.596719 -1561.796482 37017 gdb_37018 C1C=CC23NC12CC=C3 3.24841 1.786230 1.497040 1.6021 80.18 -0.2179 -0.0009 0.2170 928.2102 0.150672 -364.798987 -364.792416 -364.791472 -364.829405 28.056 -1843.930804 -1855.806412 -1865.882324 -1720.396872 37018 gdb_37019 C1C=CC23OC12CC=C3 3.36054 1.796650 1.483230 1.9113 76.26 -0.2369 -0.0109 0.2260 914.9558 0.137615 -384.681842 -384.675314 -384.674370 -384.712250 27.560 -1782.692201 -1793.706239 -1803.189155 -1665.889558 37019 gdb_37020 C1C23CC=CC12CC=C3 3.12139 1.775880 1.512190 0.0560 84.08 -0.2225 0.0191 0.2416 945.4624 0.162191 -348.759161 -348.752455 -348.751511 -348.789679 28.788 -1967.543802 -1980.223876 -1990.892784 -1837.695247 37020 gdb_37021 C1C23OC=NC12CC=C3 3.23726 1.898910 1.636850 1.4616 71.62 -0.2376 0.0019 0.2395 856.4031 0.126907 -400.743063 -400.736853 -400.735909 -400.773232 26.060 -1672.504758 -1682.829163 -1691.719083 -1561.929514 37021 gdb_37022 C1C=CC23CC=CC12N3 3.23866 1.788540 1.500050 1.5696 80.22 -0.2181 0.0071 0.2253 927.8872 0.150670 -364.799184 -364.792605 -364.791661 -364.829611 28.065 -1844.054423 -1855.925011 -1866.000923 -1720.526139 37022 gdb_37023 C1C=CC23CC=CC12O3 3.35367 1.798130 1.485150 1.8607 76.22 -0.2361 0.0019 0.2381 914.8055 0.137624 -384.681863 -384.675334 -384.674390 -384.712274 27.550 -1782.705378 -1793.718789 -1803.201705 -1665.904618 37023 gdb_37024 C1C23CCC12C=CCC3 2.69295 1.730430 1.461940 0.4711 87.01 -0.2212 0.0214 0.2427 1013.0425 0.185492 -349.940891 -349.933475 -349.932530 -349.972360 30.910 -2081.238393 -2095.250041 -2107.104313 -1938.615637 37024 gdb_37025 C1C23CCC12C=CCO3 2.78215 1.813480 1.520210 1.2826 79.95 -0.2253 0.0115 0.2367 955.4243 0.161171 -385.856014 -385.848833 -385.847889 -385.887279 29.527 -1891.644078 -1904.025458 -1914.694366 -1762.008249 37025 gdb_37026 C1C23CCC12N=COC3 3.03967 1.786120 1.464570 2.0298 75.57 -0.2154 0.0183 0.2336 938.8764 0.150249 -401.925065 -401.918052 -401.917108 -401.956358 28.270 -1786.370031 -1797.967652 -1808.043564 -1663.129146 37026 gdb_37027 C1C23COC12C=CCC3 2.97867 1.734120 1.424540 2.0314 79.57 -0.2167 0.0123 0.2290 973.5563 0.161502 -385.857639 -385.850592 -385.849647 -385.888626 29.362 -1892.663780 -1905.129247 -1915.797527 -1762.853504 37027 gdb_37028 C1C23COC12C=CCO3 3.00728 1.822130 1.497610 1.7082 72.63 -0.2177 0.0016 0.2193 916.2120 0.136821 -421.766186 -421.759209 -421.758265 -421.797376 28.152 -1698.942967 -1709.674626 -1719.157542 -1582.375013 37028 gdb_37029 C1C23CCC=CC12CO3 2.74118 1.790880 1.525940 1.5505 79.37 -0.2252 0.0111 0.2363 956.2705 0.161475 -385.856302 -385.849165 -385.848220 -385.887543 29.367 -1891.824801 -1904.233791 -1914.902072 -1762.173911 37029 gdb_37030 C1C23COC=NC12CN3 3.06143 1.815360 1.496320 1.9257 71.99 -0.2223 0.0160 0.2382 910.3826 0.138990 -417.961201 -417.954340 -417.953396 -417.992435 27.481 -1660.441525 -1671.245347 -1680.728263 -1543.540991 37030 gdb_37031 C1C23COC=NC12CO3 3.07695 1.831760 1.518780 0.9312 67.98 -0.2231 0.0093 0.2324 887.8663 0.126115 -437.835108 -437.828333 -437.827388 -437.866330 26.738 -1593.587971 -1603.557206 -1612.446499 -1483.417471 37031 gdb_37032 C1CC23NC12CCC=C3 2.80507 1.721270 1.418980 2.0726 83.51 -0.2079 0.0094 0.2174 1004.2225 0.173975 -365.980997 -365.973625 -365.972681 -366.012613 30.284 -1957.801097 -1970.951176 -1982.213080 -1821.647959 37032 gdb_37033 C1CC23OC12CCC=C3 2.89681 1.724390 1.393320 2.1997 79.70 -0.2272 0.0060 0.2333 995.6181 0.160875 -385.866105 -385.858719 -385.857774 -385.898054 29.766 -1897.976272 -1910.229012 -1920.897293 -1768.769658 37033 gdb_37034 C1C23CCC12CC=CC3 2.84230 1.718160 1.369510 0.3142 86.65 -0.2273 0.0307 0.2580 1027.9939 0.185440 -349.945216 -349.937873 -349.936929 -349.976530 30.809 -2083.952369 -2098.009826 -2109.864726 -1941.232349 37034 gdb_37035 C1C23CCC12OC=NC3 2.93785 1.813540 1.488240 1.7910 74.74 -0.2361 0.0268 0.2629 936.0151 0.150197 -401.924456 -401.917520 -401.916576 -401.955598 28.243 -1785.987878 -1797.633817 -1807.709729 -1662.652239 37035 gdb_37036 C1C23CN=COC12CN3 2.97077 1.842880 1.520230 2.2410 71.36 -0.2293 0.0241 0.2534 907.1931 0.138854 -417.960478 -417.953705 -417.952761 -417.991461 27.509 -1659.987836 -1670.846879 -1680.329795 -1542.929797 37036 gdb_37037 C1C23COC12CC=CC3 2.88355 1.764690 1.419990 1.7067 79.08 -0.2251 0.0227 0.2479 974.2289 0.161449 -385.860100 -385.853027 -385.852083 -385.891245 29.258 -1894.208080 -1906.657231 -1917.326139 -1764.496950 37037 gdb_37038 C1C23CN=COC12CO3 2.98075 1.861360 1.546900 1.2143 67.43 -0.2438 0.0164 0.2602 884.0640 0.125970 -437.835216 -437.828528 -437.827584 -437.866188 26.771 -1593.655742 -1603.679571 -1612.569491 -1483.328365 37038 gdb_37039 C1CC23CC=CCC12N3 2.90916 1.738340 1.367400 1.5141 83.10 -0.2292 0.0347 0.2639 1009.7029 0.174059 -365.989906 -365.982706 -365.981762 -366.021140 30.001 -1963.391575 -1976.649585 -1987.911489 -1826.998729 37039 gdb_37040 C1CC23CC=CCC12O3 3.01033 1.746280 1.356230 1.9048 79.48 -0.2404 0.0267 0.2670 995.3823 0.160968 -385.874061 -385.866874 -385.865930 -385.905284 29.598 -1902.968733 -1915.346348 -1926.015256 -1773.306549 37040 gdb_37041 C1C23CCC12CCCC3 2.65210 1.648420 1.354360 0.4586 88.26 -0.2259 0.0825 0.3084 1079.3609 0.209363 -351.149628 -351.141982 -351.141038 -351.181197 32.330 -2211.880119 -2227.524546 -2240.565438 -2055.949152 37041 gdb_37042 C1C23CCC12COCC3 2.76634 1.676800 1.405560 0.9773 81.24 -0.2345 0.0803 0.3148 1022.3012 0.185533 -387.064646 -387.057271 -387.056327 -387.096044 30.667 -2022.219916 -2036.256665 -2048.111565 -1879.296584 37042 gdb_37043 C1C23CCC12OCCC3 2.70771 1.737020 1.430890 1.5044 81.15 -0.2280 0.0832 0.3112 1013.7476 0.185201 -387.066639 -387.059256 -387.058312 -387.097963 30.915 -2023.470541 -2037.502270 -2049.357170 -1880.500773 37043 gdb_37044 C1C23CCC12OCCO3 2.73719 1.830800 1.509950 0.7750 73.89 -0.2184 0.0838 0.3021 952.2958 0.160837 -422.977742 -422.970561 -422.969617 -423.008939 29.609 -1831.353641 -1843.734394 -1854.403302 -1701.419117 37044 gdb_37045 C1C23CCC12OCOC3 2.85087 1.773170 1.479650 1.8060 73.84 -0.2368 0.0831 0.3199 956.3764 0.161617 -422.988827 -422.981764 -422.980820 -423.019946 29.079 -1838.309578 -1850.764377 -1861.433285 -1708.326109 37045 gdb_37046 C1C23COC12CCCC3 2.68995 1.694850 1.404970 1.8420 80.70 -0.2206 0.0766 0.2971 1024.1440 0.185253 -387.065201 -387.057798 -387.056854 -387.096623 30.860 -2022.568184 -2036.587362 -2048.442262 -1879.659911 37046 gdb_37047 C1C23CCCOC12CO3 2.71680 1.786410 1.490970 1.7218 73.50 -0.2218 0.0726 0.2944 960.7425 0.160838 -422.976599 -422.969360 -422.968416 -423.007985 29.599 -1830.636398 -1842.980755 -1853.649663 -1700.820474 37047 gdb_37048 C1C23COC12CCOC3 2.82937 1.728860 1.452890 0.7230 73.92 -0.2285 0.0681 0.2966 966.1609 0.161444 -422.981195 -422.974064 -422.973119 -423.012467 29.166 -1833.520430 -1845.932558 -1856.600838 -1703.632969 37048 gdb_37049 C1C23COC12COCC3 2.80604 1.727530 1.460530 2.1185 73.79 -0.2319 0.0609 0.2928 967.8043 0.161363 -422.978533 -422.971412 -422.970468 -423.009762 29.180 -1831.850001 -1844.268404 -1854.937312 -1701.935557 37049 gdb_37050 C1C23COCOC12CO3 2.84993 1.821950 1.556050 1.4914 66.39 -0.2365 0.0540 0.2905 904.3483 0.137179 -458.895642 -458.888750 -458.887806 -458.926739 27.769 -1643.501919 -1654.286289 -1663.769205 -1526.619583 37050 gdb_37051 C1CC23CCCCC12O3 2.84556 1.670830 1.326950 1.8866 81.35 -0.2374 0.0846 0.3220 1048.1887 0.185022 -387.081346 -387.073853 -387.072909 -387.112827 31.103 -2032.699316 -2046.662019 -2058.516919 -1889.828067 37051 gdb_37052 C1CC23COCCC12N3 2.85636 1.695760 1.394690 2.5753 77.93 -0.2371 0.0773 0.3143 1003.2549 0.174045 -403.109280 -403.102033 -403.101088 -403.140591 29.896 -1901.623981 -1914.851871 -1926.113148 -1765.023430 37052 gdb_37053 C1CC23COCCC12O3 2.97925 1.692800 1.370000 1.2614 74.35 -0.2479 0.0726 0.3205 993.0348 0.161120 -422.993748 -422.986520 -422.985576 -423.025050 29.475 -1841.397550 -1853.748810 -1864.417718 -1711.528915 37053 gdb_37054 C1C23CC=CC12CCO3 3.11145 1.744320 1.484720 1.1332 78.71 -0.2210 0.0170 0.2380 953.4562 0.162007 -385.884260 -385.877390 -385.876446 -385.915057 28.863 -1909.368697 -1921.945233 -1932.614141 -1779.439194 37054 gdb_37055 C1C23CC=CC12OCO3 2.98842 1.847500 1.642570 1.4566 71.20 -0.2345 0.0053 0.2398 884.4081 0.137679 -421.802031 -421.795408 -421.794463 -421.832679 27.337 -1721.436027 -1732.389824 -1741.872113 -1604.527963 37055 gdb_37056 C1C23CCCC12C=CC3 3.06759 1.673310 1.412920 0.2743 85.99 -0.2215 0.0240 0.2455 1011.4843 0.186250 -349.969548 -349.962494 -349.961549 -350.000414 30.268 -2099.220918 -2113.459725 -2125.313997 -1956.219774 37056 gdb_37057 C1C23CCCC12N=CO3 3.17500 1.784900 1.521190 1.6603 73.53 -0.2424 0.0157 0.2581 920.5611 0.150970 -401.955437 -401.948849 -401.947904 -401.985990 27.619 -1805.428734 -1817.293047 -1827.368331 -1681.723492 37057 gdb_37058 C1C23CCOC12C=CC3 3.11469 1.740520 1.480290 1.5030 78.56 -0.2155 0.0160 0.2314 955.0956 0.161929 -385.883432 -385.876553 -385.875608 -385.914254 28.864 -1908.849120 -1921.420008 -1932.088288 -1778.935304 37058 gdb_37059 C1C23COCC12C=CC3 3.18859 1.694250 1.450390 1.5644 78.80 -0.2315 0.0140 0.2455 959.2916 0.162387 -385.887499 -385.880677 -385.879733 -385.918257 28.551 -1911.401199 -1924.007855 -1934.676763 -1781.447223 37059 gdb_37060 C1C23COCC12N=CN3 3.29151 1.781180 1.534950 3.0680 70.79 -0.2255 0.0146 0.2401 892.7595 0.139445 -417.993464 -417.986861 -417.985917 -418.024004 27.300 -1680.686848 -1691.652567 -1701.135483 -1563.350822 37060 gdb_37061 C1C23COCC12N=CO3 3.29988 1.808590 1.566170 1.0469 66.62 -0.2528 0.0036 0.2564 869.6144 0.127037 -437.869496 -437.863136 -437.862192 -437.899943 25.922 -1615.166750 -1625.396402 -1634.286322 -1504.509931 37061 gdb_37062 C1CC23CC=CC2(C1)N3 3.16631 1.688580 1.405250 1.7563 82.25 -0.2241 0.0192 0.2434 993.5432 0.174655 -366.011076 -366.004108 -366.003164 -366.041909 29.587 -1976.675940 -1990.079533 -2001.341437 -1840.031463 37062 gdb_37063 C1CC23CC=CC2(C1)O3 3.28647 1.703520 1.393960 1.8478 78.54 -0.2370 0.0061 0.2431 978.6568 0.161676 -385.898253 -385.891320 -385.890375 -385.929088 29.082 -1918.149431 -1930.686433 -1941.354714 -1788.243773 37063 gdb_37064 C1OCC23NC12CC=C3 3.28083 1.707560 1.439680 3.0644 75.30 -0.2277 -0.0008 0.2268 943.2796 0.150766 -401.927416 -401.920650 -401.919706 -401.958205 27.883 -1787.845305 -1799.597921 -1809.673833 -1664.288155 37064 gdb_37065 C1OCC23OC12CC=C3 3.39046 1.718500 1.428330 2.6395 71.47 -0.2483 -0.0051 0.2431 929.8204 0.137662 -421.809925 -421.803201 -421.802257 -421.840707 27.369 -1726.389583 -1737.280002 -1746.762918 -1609.565605 37065 gdb_37066 C1C23CCCC12CCC3 2.99910 1.581540 1.328370 0.2254 87.89 -0.2409 0.0836 0.3245 1079.5923 0.210145 -351.180242 -351.172832 -351.171888 -351.211445 31.818 -2231.090679 -2246.883198 -2259.924090 -2074.930045 37066 gdb_37067 C1C23CCCC12COC3 3.11784 1.599270 1.360480 1.7402 80.74 -0.2440 0.0841 0.3281 1026.3440 0.186330 -387.098772 -387.091602 -387.090658 -387.129860 30.084 -2043.634288 -2057.799676 -2069.654576 -1900.516428 37067 gdb_37068 C1C23CCCC12OCC3 3.05092 1.644510 1.388450 1.3321 80.55 -0.2203 0.0822 0.3025 1020.8064 0.185917 -387.095791 -387.088561 -387.087617 -387.126936 30.424 -2041.763684 -2055.891421 -2067.746321 -1898.681592 37068 gdb_37069 C1CC23OCOC2(C1)C3 2.95763 1.735070 1.517570 1.5581 73.08 -0.2369 0.0801 0.3170 950.5342 0.161651 -423.014549 -423.007534 -423.006590 -423.045607 28.915 -1854.450365 -1866.935284 -1877.604192 -1724.428617 37069 gdb_37070 C1C23CCOC12CCO3 3.09441 1.705990 1.452360 0.1709 73.24 -0.2211 0.0834 0.3045 964.0038 0.161535 -423.008866 -423.001768 -423.000824 -423.040036 29.093 -1850.884231 -1863.317067 -1873.985975 -1720.932765 37070 gdb_37071 C1C23CCOC12COC3 3.16910 1.663660 1.424190 1.9759 73.47 -0.2324 0.0819 0.3143 968.4672 0.162046 -423.012325 -423.005321 -423.004377 -423.043374 28.718 -1853.054785 -1865.546606 -1876.215514 -1723.027390 37071 gdb_37072 C1C23COCC12COC3 3.24289 1.615080 1.392110 0.1508 73.67 -0.2524 0.0889 0.3413 974.5916 0.162459 -423.015761 -423.008808 -423.007863 -423.046769 28.385 -1855.210906 -1867.734730 -1878.403011 -1725.157783 37072 gdb_37073 C1C23COCC12OCO3 3.05804 1.759050 1.564670 0.4488 66.18 -0.2469 0.0731 0.3200 898.8326 0.137750 -458.929044 -458.922272 -458.921328 -458.959972 27.208 -1664.461975 -1675.321646 -1684.804562 -1547.473590 37073 gdb_37074 C1CC23CCCC2(C1)O3 3.19508 1.619670 1.319010 1.8003 80.76 -0.2525 0.0860 0.3385 1043.6564 0.185739 -387.114340 -387.107007 -387.106063 -387.145591 30.600 -2053.403348 -2067.466452 -2079.321353 -1910.387772 37074 gdb_37075 C1CC23COCC2(C1)N3 3.19648 1.614720 1.353400 3.2252 77.29 -0.2345 0.0679 0.3024 1009.7958 0.174762 -403.139849 -403.132711 -403.131767 -403.171014 29.405 -1920.806304 -1934.102592 -1945.364496 -1784.114136 37075 gdb_37076 C1CC23COCC2(C1)O3 3.30468 1.630080 1.345480 2.6204 73.67 -0.2498 0.0845 0.3343 994.7694 0.161735 -423.026429 -423.019307 -423.018363 -423.057624 28.898 -1861.905172 -1874.322947 -1884.991855 -1731.969393 37076 gdb_37077 C1OCC23COCC12N3 3.34227 1.629970 1.383890 1.7518 70.22 -0.2455 0.0801 0.3256 957.7416 0.151073 -439.056106 -439.049253 -439.048309 -439.087106 27.575 -1731.923585 -1743.620980 -1753.696892 -1608.242816 37077 gdb_37078 C1OCC23COCC12O3 3.42008 1.640310 1.373730 1.9074 66.73 -0.2559 0.0713 0.3272 946.2149 0.137703 -458.937126 -458.930210 -458.929265 -458.968273 27.199 -1669.533503 -1680.302812 -1689.785101 -1552.682542 37078 gdb_37079 C1C2=CC3C=C1C1C2N31 2.87357 2.616630 2.405350 1.8077 74.91 -0.2067 -0.1232 0.0835 710.7268 0.126384 -363.406423 -363.400808 -363.399864 -363.435779 24.836 -1597.935981 -1608.634382 -1617.524302 -1487.106596 37079 gdb_37080 C1C2=CC3C=C1C1C3C21 2.80111 2.602630 2.347880 0.0665 79.14 -0.1936 -0.1095 0.0841 733.3117 0.138261 -347.369382 -347.363676 -347.362731 -347.398770 25.657 -1723.296591 -1734.827069 -1744.309358 -1606.109913 37080 gdb_37081 C1C2=CC3N=C1N1C3C21 2.95646 2.760330 2.411600 1.3690 73.34 -0.2167 -0.1117 0.1050 685.2128 0.114848 -379.486977 -379.481632 -379.480688 -379.516084 23.739 -1499.880169 -1509.858818 -1518.155742 -1395.271909 37081 gdb_37082 N1C2=CC3N=C1C1C3C21 3.10817 2.937550 2.170050 3.0636 68.48 -0.2036 0.0068 0.2104 689.1304 0.116063 -379.523822 -379.518746 -379.517801 -379.552756 22.989 -1523.000739 -1533.148187 -1541.444483 -1418.283919 37082 gdb_37083 C1C2C1C1(CC1)C21CC1 2.11122 1.973910 1.302750 0.3235 86.87 -0.2410 0.0900 0.3310 1069.7552 0.182860 -349.892925 -349.884985 -349.884041 -349.924955 32.691 -2051.139296 -2064.822130 -2076.677030 -1908.868573 37083 gdb_37084 C1CC11C2CC2C11CO1 2.12275 2.049990 1.313920 1.6590 79.66 -0.2476 0.0816 0.3293 1026.6982 0.159022 -385.818905 -385.811226 -385.810282 -385.850795 30.957 -1868.357847 -1880.426727 -1891.095635 -1739.114211 37084 gdb_37085 C1C2N1C1(CC1)C21CC1 2.23887 1.937850 1.326620 1.4947 83.23 -0.2231 0.0843 0.3074 1040.8397 0.171117 -365.932301 -365.924494 -365.923550 -365.964203 31.850 -1927.243919 -1940.121031 -1951.382935 -1791.270249 37085 gdb_37086 C1CC11C2NC2C11CC1 2.13902 1.976360 1.304540 1.6152 83.63 -0.2222 0.0821 0.3043 1050.9088 0.171353 -365.928149 -365.920311 -365.919367 -365.960154 31.944 -1924.638501 -1937.496161 -1948.758065 -1788.729465 37086 gdb_37087 C1CC11C2NC2C11CN1 2.14682 2.014900 1.311570 1.4486 79.85 -0.2253 0.0692 0.2945 1026.3704 0.160158 -381.969907 -381.962237 -381.961293 -382.001803 31.003 -1802.237851 -1814.311752 -1824.980660 -1672.637790 37087 gdb_37088 C1CC11C2NC2C11CO1 2.15065 2.050780 1.316490 1.4698 76.28 -0.2330 0.0670 0.3000 1007.6237 0.147480 -401.853246 -401.845665 -401.844721 -401.885111 30.238 -1741.302962 -1752.544158 -1762.620070 -1618.421012 37088 gdb_37089 C1CC11C2OC2C11CC1 2.16307 1.974060 1.306940 1.8282 79.48 -0.2467 0.0833 0.3300 1032.8833 0.158582 -385.812133 -385.804367 -385.803423 -385.844159 31.206 -1864.108356 -1876.122643 -1886.791551 -1734.950061 37089 gdb_37090 C1CC11C2OC2C11CN1 2.17052 2.013200 1.314360 2.0242 75.74 -0.2411 0.0644 0.3055 1008.2620 0.147376 -401.853086 -401.845488 -401.844544 -401.885001 30.264 -1741.202561 -1752.433089 -1762.509001 -1618.351986 37090 gdb_37091 C1CC11C2OC2C11CO1 2.17333 2.050620 1.319750 0.7319 72.20 -0.2528 0.0702 0.3230 989.2664 0.134756 -421.735914 -421.728428 -421.727484 -421.767754 29.467 -1679.947015 -1690.359271 -1699.842187 -1563.786941 37091 gdb_37092 C1C2N1C1(CC1)C21CN1 2.25281 1.969460 1.331920 2.1281 79.94 -0.2229 0.0727 0.2956 1018.1150 0.159959 -381.973663 -381.966018 -381.965074 -382.005464 30.881 -1804.594775 -1816.684363 -1827.353271 -1674.935100 37092 gdb_37093 C1C2N1C1(CC1)C21CO1 2.26305 1.997620 1.335510 2.2881 76.13 -0.2356 0.0759 0.3115 998.9279 0.147211 -401.856644 -401.849094 -401.848150 -401.888415 30.131 -1743.435238 -1754.695887 -1764.771799 -1620.494302 37093 gdb_37094 N1CC11C2CC2C11NC1 2.19577 1.986210 1.313760 3.0740 80.15 -0.2348 0.0810 0.3158 1025.8179 0.160596 -381.976656 -381.969021 -381.968077 -382.008568 30.746 -1806.472909 -1818.568773 -1829.237681 -1676.882888 37094 gdb_37095 C1NC11C2CC2C11CO1 2.12483 2.114840 1.325770 2.3731 76.03 -0.2430 0.0721 0.3151 999.9230 0.147944 -401.860745 -401.853256 -401.852312 -401.892477 29.947 -1746.008652 -1757.307579 -1767.383491 -1623.043243 37095 gdb_37096 C1NC11C2NC2C11CN1 2.15952 2.048700 1.318820 0.3157 76.22 -0.2301 0.0468 0.2769 1002.4772 0.148801 -398.010382 -398.002845 -398.001901 -398.042236 30.130 -1679.032106 -1690.300286 -1700.376198 -1555.783064 37096 gdb_37097 C1NC11C2NC2C11CO1 2.15338 2.115360 1.329070 1.5065 72.51 -0.2354 0.0584 0.2938 980.4574 0.136364 -417.894667 -417.887262 -417.886318 -417.926402 29.248 -1618.690841 -1629.153299 -1638.636215 -1502.104689 37097 gdb_37098 C1NC11C2OC2C11CN1 2.18357 2.047270 1.322140 1.7945 72.16 -0.2484 0.0413 0.2897 984.2617 0.136004 -417.892818 -417.885360 -417.884416 -417.924674 29.386 -1617.530577 -1627.959776 -1637.442692 -1501.020353 37098 gdb_37099 C1NC11C2OC2C11CO1 2.17691 2.113720 1.332510 1.2072 68.49 -0.2505 0.0609 0.3114 962.1847 0.123654 -437.776597 -437.769298 -437.768354 -437.808285 28.456 -1556.871792 -1566.512213 -1575.402133 -1446.993711 37099 gdb_37100 O1CC11C2CC2C11OC1 2.22761 2.042150 1.331950 3.3461 72.51 -0.2574 0.0624 0.3197 984.4723 0.135223 -421.743241 -421.735813 -421.734868 -421.775090 29.150 -1684.544773 -1694.993425 -1704.475714 -1568.390347 37100 gdb_37101 C1OC11C2NC2C11CO1 2.20700 2.066130 1.321190 2.5440 68.97 -0.2438 0.0489 0.2927 970.5900 0.123412 -437.772249 -437.764898 -437.763954 -437.804057 28.587 -1554.143383 -1563.751173 -1572.641093 -1444.340603 37101 gdb_37102 C1OC11C2OC2C11CO1 2.23313 2.065400 1.325500 1.4625 65.02 -0.2560 0.0504 0.3064 952.0204 0.110651 -457.653885 -457.646623 -457.645679 -457.685683 27.816 -1492.139846 -1500.914932 -1509.211856 -1389.068355 37102 gdb_37103 C1C23CC=CC12C1NC31 3.68523 1.644300 1.551220 1.6500 79.18 -0.1923 0.0165 0.2087 918.5409 0.149892 -364.721107 -364.714594 -364.713650 -364.751422 28.118 -1795.060403 -1806.972406 -1817.048318 -1671.461838 37103 gdb_37104 C1C23CC=CC12C1OC31 3.71485 1.652830 1.555360 1.8904 75.01 -0.2089 0.0091 0.2180 899.0244 0.137185 -384.605847 -384.599422 -384.598478 -384.636142 27.353 -1735.004654 -1746.083326 -1755.566242 -1618.131103 37104 gdb_37105 C1C23NC=NC12C1OC31 3.86655 1.740920 1.656510 3.0596 67.00 -0.2084 0.0096 0.2181 831.1078 0.113915 -416.709097 -416.702781 -416.701837 -416.739227 26.411 -1502.586616 -1511.955325 -1520.252249 -1398.364273 37105 gdb_37106 C1C23OC=NC12C1NC31 3.85137 1.756180 1.688140 1.7563 66.82 -0.2032 0.0040 0.2072 827.0945 0.114250 -416.698735 -416.692635 -416.691691 -416.728720 25.728 -1496.084367 -1505.588619 -1513.885543 -1391.771036 37106 gdb_37107 C1C23OC=NC12C1OC31 3.88458 1.765830 1.693000 1.1077 62.87 -0.2185 -0.0042 0.2144 808.2325 0.101528 -436.581896 -436.575886 -436.574942 -436.611862 24.936 -1435.037782 -1443.709956 -1451.413884 -1337.450092 37107 gdb_37108 C1C2C1C13CC21CC=C3 3.61800 1.626960 1.541680 0.3586 82.54 -0.1905 0.0185 0.2089 943.7134 0.161333 -348.680860 -348.674197 -348.673253 -348.711269 28.947 -1918.409220 -1931.116277 -1941.785185 -1788.492266 37108 gdb_37109 C1C2C1C13CC21OC=N3 3.78046 1.734620 1.675020 1.3295 70.04 -0.2001 0.0067 0.2068 852.2427 0.125780 -400.659471 -400.653238 -400.652294 -400.689540 26.500 -1620.050025 -1630.359998 -1639.249918 -1509.412031 37109 gdb_37110 C1C2C1C13NC21CC=C3 3.81418 1.633280 1.521720 1.7422 79.20 -0.1911 0.0041 0.1952 927.2100 0.149766 -364.720822 -364.714302 -364.713358 -364.751128 28.190 -1794.881563 -1806.789174 -1816.865086 -1671.277350 37110 gdb_37111 C1C2C1C13OC21CC=C3 3.94703 1.641340 1.510290 2.0693 75.27 -0.2104 -0.0017 0.2087 914.2982 0.136870 -384.602926 -384.596469 -384.595525 -384.633214 27.588 -1733.171700 -1744.230291 -1753.713207 -1616.293757 37111 gdb_37112 C1C2N1C13CC21C=CC3 3.65387 1.672170 1.588710 1.2027 79.05 -0.2008 0.0121 0.2129 911.3839 0.149634 -364.717464 -364.710942 -364.709998 -364.747767 28.094 -1792.774388 -1804.680743 -1814.756656 -1669.168292 37112 gdb_37113 C1C2N1C13CC21CC=C3 3.65858 1.668840 1.585190 1.5859 79.06 -0.2013 0.0121 0.2134 912.8412 0.149568 -364.716845 -364.710308 -364.709364 -364.747167 28.111 -1792.385960 -1804.282903 -1814.358815 -1668.791787 37113 gdb_37114 C1C=CC23NC12C1NC31 3.12518 1.823860 1.784690 2.1412 75.38 -0.2304 0.0183 0.2487 859.9087 0.139027 -380.780452 -380.774133 -380.773189 -380.810707 26.865 -1683.695753 -1694.840313 -1704.323229 -1566.436912 37114 gdb_37115 C1C=CC23NC12C1OC31 3.14633 1.829570 1.793510 1.0028 70.97 -0.2386 0.0098 0.2484 842.1566 0.126200 -400.661562 -400.655304 -400.654360 -400.691825 26.221 -1621.362147 -1631.656432 -1640.546352 -1510.845889 37115 gdb_37116 C1C=CC23OC12C1NC31 3.25729 1.782040 1.775990 1.4804 71.42 -0.2326 0.0046 0.2371 850.4378 0.125991 -400.658902 -400.652641 -400.651697 -400.689150 26.319 -1619.692973 -1629.985375 -1638.875295 -1509.167303 37116 gdb_37117 C1C=CC23OC12C1OC31 3.28492 1.782960 1.780930 0.6510 67.20 -0.2430 -0.0046 0.2384 833.6446 0.113132 -420.539027 -420.532828 -420.531884 -420.569281 25.668 -1556.741270 -1566.184025 -1574.480949 -1452.956929 37117 gdb_37118 C1C23CCCC12C1NC31 3.59426 1.550730 1.448850 1.7499 80.98 -0.1919 0.0796 0.2715 985.8606 0.173800 -365.931379 -365.924509 -365.923564 -365.962040 29.675 -1926.665356 -1940.130444 -1951.391720 -1789.912947 37118 gdb_37119 C1C23CCCC12C1OC31 3.62045 1.557990 1.452180 2.0552 76.81 -0.2089 0.0655 0.2745 965.9410 0.161092 -385.816201 -385.809414 -385.808470 -385.846849 28.915 -1866.661062 -1879.289681 -1889.958589 -1736.638060 37119 gdb_37120 C1C23CCOC12C1NC31 3.65619 1.614600 1.524160 1.9475 73.60 -0.1928 0.0724 0.2652 927.4004 0.149515 -401.844328 -401.837620 -401.836676 -401.874953 28.294 -1735.706837 -1747.495848 -1757.571760 -1612.046776 37120 gdb_37121 C1C23CCOC12C1OC31 3.68299 1.622810 1.528180 2.1611 69.52 -0.2077 0.0595 0.2672 907.7650 0.136808 -421.728354 -421.721731 -421.720787 -421.758966 27.526 -1675.203046 -1686.156844 -1695.639760 -1558.272392 37121 gdb_37122 C1C23COCC12C1NC31 3.76451 1.568360 1.484960 2.2876 73.77 -0.2049 0.0625 0.2674 933.7441 0.150001 -401.850307 -401.843666 -401.842722 -401.880877 27.933 -1739.458713 -1751.289768 -1761.365680 -1615.764139 37122 gdb_37123 C1C23COCC12C1OC31 3.79288 1.574730 1.487390 1.1192 69.67 -0.2228 0.0496 0.2724 914.4186 0.137252 -421.734254 -421.727691 -421.726747 -421.764818 27.189 -1678.905350 -1689.896797 -1699.379713 -1561.944575 37123 gdb_37124 C1C23OCOC12C1NC31 3.54639 1.704270 1.675180 2.1172 66.28 -0.2039 0.0560 0.2599 858.8235 0.125078 -437.759938 -437.753427 -437.752483 -437.790459 26.910 -1546.418119 -1556.553017 -1565.442937 -1435.807735 37124 gdb_37125 C1C23OCOC12C1OC31 3.58174 1.711450 1.676040 1.3429 62.31 -0.2201 0.0441 0.2643 840.5258 0.112351 -457.643187 -457.636757 -457.635813 -457.673704 26.143 -1485.426755 -1494.723928 -1503.020852 -1381.551425 37125 gdb_37126 C1C2C1C13CC21CCC3 3.53367 1.534690 1.438520 0.4553 84.24 -0.1893 0.0850 0.2743 1012.0983 0.185216 -349.891048 -349.884021 -349.883077 -349.921810 30.538 -2049.961461 -2064.217211 -2076.072111 -1906.895057 37126 gdb_37127 C1C2C1C13CC21CCO3 3.59275 1.597620 1.513280 1.2859 76.89 -0.1904 0.0774 0.2678 953.1068 0.161011 -385.804691 -385.797838 -385.796894 -385.835414 29.100 -1859.438434 -1872.025637 -1882.694545 -1729.462495 37127 gdb_37128 C1C2C1C13CC21COC3 3.70620 1.552920 1.475340 1.6013 76.99 -0.2026 0.0675 0.2701 958.9865 0.161494 -385.810765 -385.803991 -385.803046 -385.841404 28.752 -1863.249924 -1875.886700 -1886.554980 -1733.221274 37128 gdb_37129 C1C2C1C13CC21OCO3 3.47476 1.688730 1.669460 1.2517 69.53 -0.2016 0.0601 0.2617 882.3620 0.136596 -421.721386 -421.714756 -421.713812 -421.751961 27.689 -1670.830564 -1681.779968 -1691.262884 -1553.876691 37129 gdb_37130 C1C2C1C13CCCC21N3 3.10049 1.659990 1.638120 1.4946 80.64 -0.2369 0.0952 0.3322 949.3339 0.174836 -365.959780 -365.953029 -365.952084 -365.990399 29.065 -1944.487239 -1958.027000 -1969.288277 -1807.708474 37130 gdb_37131 C1C2C1C13CCCC21O3 3.22018 1.658930 1.608780 1.9826 76.91 -0.2428 0.0865 0.3293 939.0659 0.161700 -385.840924 -385.834184 -385.833239 -385.871602 28.557 -1882.174967 -1894.833079 -1905.501360 -1752.170790 37131 gdb_37132 C1C2C1C13COCC21N3 3.16276 1.704940 1.685670 3.0755 73.46 -0.2419 0.0730 0.3149 898.0106 0.150807 -401.872961 -401.866392 -401.865448 -401.903578 27.400 -1753.674302 -1765.550537 -1775.626449 -1630.009221 37132 gdb_37133 C1C2C1C13COCC21O3 3.29126 1.682150 1.672890 2.7319 69.77 -0.2488 0.0644 0.3132 887.6905 0.137638 -421.752243 -421.745709 -421.744764 -421.782866 26.882 -1690.193609 -1701.203254 -1710.685543 -1573.269857 37133 gdb_37134 C1C2N1C13CC21CCC3 3.56543 1.574140 1.477590 1.3732 80.79 -0.1993 0.0687 0.2681 979.9050 0.173517 -365.928320 -365.921417 -365.920473 -365.959001 29.702 -1924.745806 -1938.190186 -1949.452090 -1788.005947 37134 gdb_37135 C1C2N1C13CC21COC3 3.74302 1.592650 1.515760 1.8242 73.61 -0.2123 0.0510 0.2634 927.4872 0.149746 -401.846575 -401.839922 -401.838978 -401.877133 27.939 -1737.116849 -1748.940374 -1759.016286 -1613.414745 37135 gdb_37136 C1C2N1C13CC21OCC3 3.39466 1.667020 1.630330 0.6435 73.53 -0.2023 0.0550 0.2573 910.3929 0.148987 -401.840163 -401.833362 -401.832417 -401.870969 28.400 -1733.093262 -1744.823915 -1754.899200 -1609.546780 37136 gdb_37137 C1CC23NC2(C1)C1NC31 3.12014 1.682000 1.665560 2.0911 77.63 -0.2341 0.0880 0.3221 924.7810 0.163284 -381.997072 -381.990401 -381.989457 -382.027693 28.331 -1819.284133 -1831.984915 -1842.653823 -1688.883998 37137 gdb_37138 C1CC23NC2(C1)C1OC31 3.14695 1.686810 1.666850 0.9786 73.16 -0.2408 0.0707 0.3115 907.1929 0.150391 -401.877935 -401.871306 -401.870362 -401.908586 27.727 -1756.795532 -1768.634117 -1778.710029 -1633.151786 37138 gdb_37139 C1CC23OC2(C1)C1NC31 3.24108 1.678250 1.633820 1.4373 73.76 -0.2390 0.0794 0.3185 914.9868 0.150189 -401.876988 -401.870349 -401.869405 -401.907643 27.788 -1756.201281 -1768.033590 -1778.109502 -1632.560045 37139 gdb_37140 C1CC23OC2(C1)C1OC31 3.27255 1.680280 1.631760 0.6089 69.50 -0.2525 0.0618 0.3143 898.2969 0.137280 -421.756867 -421.750277 -421.749333 -421.787544 27.171 -1693.095211 -1704.069715 -1713.552631 -1576.205344 37140 gdb_37141 C1OCC23NC12C1NC31 3.19680 1.730040 1.706690 3.9321 70.40 -0.2382 0.0704 0.3085 874.2054 0.139279 -417.909540 -417.903080 -417.902136 -417.940094 26.658 -1628.023782 -1639.079236 -1648.562152 -1510.696542 37141 gdb_37142 C1OCC23NC12C1OC31 3.22543 1.731880 1.711950 2.6377 66.07 -0.2499 0.0580 0.3079 856.7818 0.126366 -437.789813 -437.783393 -437.782449 -437.820402 26.048 -1565.164951 -1575.356952 -1584.246872 -1454.597237 37142 gdb_37143 C1OCC23OC12C1NC31 3.32474 1.701120 1.696520 3.0261 66.59 -0.2438 0.0604 0.3041 864.2342 0.126144 -437.787752 -437.781335 -437.780391 -437.818317 26.111 -1563.871655 -1574.065538 -1582.955458 -1453.288881 37143 gdb_37144 C1OCC23OC12C1OC31 3.35565 1.704170 1.695770 1.3727 62.45 -0.2553 0.0462 0.3015 847.5174 0.113210 -457.666988 -457.660614 -457.659670 -457.697586 25.493 -1500.362096 -1509.694410 -1517.991334 -1396.537595 37144 gdb_37145 C1C2C1C13CC4C1C2C34 3.86718 1.827710 1.597060 0.2427 82.24 -0.2462 0.0917 0.3379 890.0820 0.162395 -348.645418 -348.639551 -348.638607 -348.675108 26.583 -1896.169046 -1909.375600 -1920.044508 -1765.800913 37145 gdb_37146 C1C2C1C13CC4C1C2N34 3.93457 1.884830 1.649670 1.6044 78.77 -0.2250 0.0794 0.3044 859.2239 0.150663 -364.685724 -364.679970 -364.679026 -364.715331 25.834 -1772.857252 -1785.245535 -1795.321447 -1648.814410 37146 gdb_37147 C1C2C1C13CC4C1N2C34 3.97914 1.876460 1.635380 1.5434 78.18 -0.2150 0.0786 0.2936 860.4911 0.150403 -364.670567 -364.664789 -364.663845 -364.700188 25.969 -1763.346098 -1775.719321 -1785.795233 -1639.312042 37147 gdb_37148 C1C2C1C13CN4C1C2C34 4.00759 1.826600 1.607010 2.0379 78.12 -0.2229 0.0848 0.3077 869.0986 0.150595 -364.672478 -364.666695 -364.665751 -364.702133 25.888 -1764.545268 -1776.915353 -1786.991265 -1640.532547 37148 gdb_37149 C1C2C1C13NC4C1N2C34 3.99667 1.903550 1.654560 1.5338 74.35 -0.2175 0.0546 0.2720 836.1137 0.138729 -380.697245 -380.691571 -380.690626 -380.726804 25.390 -1631.482612 -1643.031915 -1652.514204 -1513.787024 37149 gdb_37150 C1C2C1C13OC4C1C2C34 3.89457 1.882950 1.634670 2.1829 73.93 -0.2280 0.0673 0.2953 843.3981 0.137784 -384.549269 -384.543556 -384.542611 -384.578869 25.593 -1699.501450 -1711.026908 -1720.509196 -1582.191780 37150 gdb_37151 C1C2C1C13OC4C1N2C34 4.00402 1.926250 1.668990 1.2948 70.12 -0.2271 0.0456 0.2727 816.1183 0.125540 -400.569707 -400.564068 -400.563124 -400.599251 25.039 -1563.722308 -1574.405021 -1583.294941 -1452.754871 37151 gdb_37152 C1C2C3C4C5CC4(C35)N12 3.87122 1.914590 1.655270 1.3435 78.56 -0.2293 0.0814 0.3108 853.6819 0.150657 -364.682293 -364.676578 -364.675634 -364.711870 25.695 -1770.704269 -1783.117024 -1793.192936 -1646.642602 37152 gdb_37153 C1C2C3C4C5NC5C13C24 3.93218 1.852770 1.615040 1.5143 78.78 -0.2283 0.0807 0.3090 865.3580 0.151016 -364.684616 -364.678898 -364.677954 -364.714224 25.716 -1772.161972 -1784.572845 -1794.648757 -1648.119758 37153 gdb_37154 C1C2C3C4C5NC5C13N24 4.03918 1.887220 1.653120 1.0516 74.93 -0.2244 0.0709 0.2953 838.8028 0.139215 -380.723741 -380.718103 -380.717159 -380.753298 25.056 -1648.109090 -1659.680984 -1669.163900 -1530.412247 37154 gdb_37155 C1C2C3C4C5OC5C13C24 3.96514 1.866030 1.624480 1.8230 74.38 -0.2505 0.0674 0.3178 845.3559 0.138246 -384.566781 -384.561152 -384.560208 -384.596362 24.976 -1710.490388 -1722.068556 -1731.551472 -1593.168795 37155 gdb_37156 C1C2C3C4C5OC5C13N24 4.07237 1.899710 1.662060 0.7506 70.62 -0.2356 0.0549 0.2905 819.3883 0.126400 -400.604644 -400.599095 -400.598151 -400.634172 24.320 -1585.645590 -1596.384779 -1605.274699 -1474.668113 37156 gdb_37157 C1C2C3C4N5CC4(C35)N12 4.01371 1.909000 1.662960 1.3798 74.57 -0.2242 0.0731 0.2972 833.8898 0.138785 -380.709402 -380.703761 -380.702816 -380.738953 25.028 -1639.111239 -1650.681250 -1660.163538 -1521.410631 37157 gdb_37158 C1C2N1C1C3C4CC23C14 4.02575 1.844860 1.631260 1.4422 78.64 -0.2269 0.0870 0.3139 862.0090 0.150796 -364.682516 -364.676795 -364.675851 -364.712109 25.649 -1770.844203 -1783.253194 -1793.329106 -1646.792576 37158 gdb_37159 C1C2N1C1C3C4OC23C14 4.05048 1.900100 1.669590 1.2885 70.49 -0.2301 0.0611 0.2912 815.9762 0.126016 -400.584256 -400.578669 -400.577725 -400.613771 24.740 -1572.851936 -1583.567280 -1592.457200 -1461.866302 37159 gdb_37160 C1C2N1C1C3N4CC23C14 4.17264 1.844330 1.641470 1.7667 74.66 -0.2312 0.0752 0.3064 841.2789 0.138855 -380.707646 -380.701997 -380.701053 -380.737208 25.007 -1638.009333 -1649.574324 -1659.057240 -1520.315628 37160 gdb_37161 C1N2C3C4C5NC5C13C24 4.07694 1.853090 1.626420 2.9431 74.69 -0.2207 0.0735 0.2942 844.0742 0.139159 -380.711512 -380.705875 -380.704931 -380.741085 25.041 -1640.435283 -1652.007804 -1661.490720 -1522.748480 37161 gdb_37162 C1N2C3C4C5OC5C13C24 4.11112 1.866130 1.635340 1.9180 70.40 -0.2263 0.0593 0.2856 824.3500 0.126357 -400.592890 -400.587340 -400.586396 -400.622438 24.307 -1578.269849 -1589.008410 -1597.898330 -1467.304922 37162 gdb_37163 N1C2C1C13OC4C1C2C34 3.96623 1.907810 1.653000 2.8116 70.51 -0.2300 0.0599 0.2898 819.0463 0.126329 -400.587685 -400.582123 -400.581178 -400.617201 24.734 -1575.003664 -1585.734696 -1594.623988 -1464.018658 37163 gdb_37164 O1C2C1C13OC4C1C2C34 4.00252 1.920300 1.662280 2.5284 66.22 -0.2403 0.0476 0.2879 799.6398 0.113509 -420.468827 -420.463351 -420.462407 -420.498318 23.998 -1512.690138 -1522.586583 -1530.883507 -1408.427008 37164 gdb_37165 C1C2C1C13CC2C1CO3 3.31686 1.757610 1.587410 1.6982 77.52 -0.2377 0.0740 0.3117 914.6441 0.162370 -385.787385 -385.781216 -385.780272 -385.817391 27.569 -1848.578763 -1861.595182 -1872.264090 -1718.152900 37165 gdb_37166 C1C2C1C13CCC1C2C3 3.26833 1.692430 1.546630 0.1382 85.31 -0.2439 0.0928 0.3367 966.0892 0.186373 -349.874004 -349.867565 -349.866621 -349.904185 29.117 -2039.266198 -2053.890923 -2065.745823 -1895.835211 37166 gdb_37167 C1C2C1C13CCC1C2O3 3.49816 1.703850 1.582630 1.5906 77.72 -0.2383 0.0917 0.3300 924.0734 0.161797 -385.801303 -385.794975 -385.794031 -385.831453 27.989 -1857.312433 -1870.229079 -1880.897987 -1726.976932 37167 gdb_37168 C1C2C1C13CN2C1CO3 3.41531 1.789770 1.611880 0.7835 73.86 -0.2192 0.0542 0.2735 888.0806 0.150346 -401.804023 -401.797929 -401.796985 -401.833980 26.989 -1710.415086 -1722.589389 -1732.665301 -1586.335849 37168 gdb_37169 C1C2C1C13COC1C2C3 3.40410 1.723070 1.580140 1.9274 77.74 -0.2419 0.0699 0.3117 916.4051 0.162491 -385.789229 -385.783045 -385.782101 -385.819265 27.448 -1849.735890 -1862.742896 -1873.411804 -1719.328852 37169 gdb_37170 C1C2C1C13COC1C2N3 3.48002 1.726960 1.599490 3.1156 74.08 -0.2284 0.0660 0.2944 896.5369 0.150887 -401.825718 -401.819618 -401.818673 -401.855725 26.804 -1724.028894 -1736.199431 -1746.274716 -1599.981033 37170 gdb_37171 C1C2C1C13COC1C2O3 3.60300 1.728650 1.618050 2.6577 70.25 -0.2479 0.0611 0.3090 877.7742 0.137795 -421.709790 -421.703735 -421.702791 -421.739782 26.302 -1663.553969 -1674.864192 -1684.347108 -1546.234259 37171 gdb_37172 C1C2C3CC4(CCC34)N12 3.28634 1.770970 1.592490 1.3665 81.73 -0.2193 0.0819 0.3012 929.6701 0.174567 -365.910316 -365.904012 -365.903068 -365.940398 28.285 -1913.448133 -1927.268392 -1938.530296 -1776.332397 37172 gdb_37173 C1C2C3CC4(COC34)N12 3.42609 1.798970 1.624770 1.1571 74.20 -0.2306 0.0562 0.2868 881.6790 0.150524 -401.822511 -401.816446 -401.815502 -401.852462 26.681 -1722.016473 -1734.208973 -1744.284885 -1597.933471 37173 gdb_37174 C1C2N1C1CC22CCC12 3.78983 1.616480 1.483330 1.5748 82.17 -0.2231 0.0790 0.3021 959.2779 0.174501 -365.907996 -365.901653 -365.900709 -365.938110 28.395 -1911.992313 -1925.788098 -1937.050002 -1774.896656 37174 gdb_37175 C1C2N1C1CC22COC12 3.97368 1.636460 1.516780 2.0198 74.50 -0.2345 0.0564 0.2909 909.1139 0.150484 -401.822701 -401.816597 -401.815652 -401.852687 26.781 -1722.135700 -1734.303727 -1744.379011 -1598.074660 37175 gdb_37176 C1C2N1C1CC22OCC12 3.84364 1.670450 1.530250 1.0139 74.46 -0.2285 0.0575 0.2861 906.6556 0.150341 -401.819139 -401.813037 -401.812093 -401.849100 26.947 -1719.900513 -1732.069795 -1742.145707 -1595.823785 37176 gdb_37177 C1CC23CC(C4NC24)C13 3.73580 1.615540 1.467000 1.5472 82.03 -0.2222 0.0809 0.3032 961.6468 0.174786 -365.913073 -365.906755 -365.905810 -365.943188 28.381 -1915.178176 -1928.989649 -1940.250925 -1778.083147 37177 gdb_37178 C1CC23CC(C4NC24)N13 3.82369 1.660740 1.515320 0.5117 78.52 -0.2104 0.0807 0.2910 928.9094 0.162739 -381.951393 -381.945179 -381.944234 -381.981416 27.759 -1790.620149 -1803.607703 -1814.275984 -1659.844764 37178 gdb_37179 C1CC23CC(C4OC24)C13 3.76613 1.623960 1.474510 1.9713 77.63 -0.2482 0.0698 0.3180 941.2037 0.162031 -385.796841 -385.790609 -385.789665 -385.826931 27.639 -1854.512488 -1867.489374 -1878.158282 -1724.139336 37179 gdb_37180 C1CC23CC(C4OC24)N13 3.85321 1.669530 1.523310 1.5233 74.14 -0.2187 0.0690 0.2877 908.8018 0.149950 -401.834210 -401.828080 -401.827135 -401.864210 27.022 -1729.357701 -1741.509412 -1751.584697 -1605.305446 37180 gdb_37181 C1CC23OC(C4NC24)C13 3.99194 1.659000 1.505450 3.0914 75.05 -0.2279 0.0732 0.3011 916.4874 0.149957 -401.837800 -401.831582 -401.830638 -401.867900 27.201 -1731.610458 -1743.706949 -1753.782861 -1607.620955 37181 gdb_37182 C1CC23OC(C4OC24)C13 4.02420 1.666490 1.512180 3.1923 70.68 -0.2457 0.0636 0.3093 896.7541 0.137221 -421.720036 -421.713912 -421.712968 -421.750108 26.431 -1669.983427 -1681.250351 -1690.733267 -1552.713917 37182 gdb_37183 C1NC2C3OC12C1NC31 3.59938 1.739820 1.627410 2.4996 70.69 -0.2189 0.0705 0.2894 873.4445 0.138839 -417.870414 -417.864350 -417.863406 -417.900393 26.482 -1603.471865 -1614.775812 -1624.258728 -1485.783807 37183 gdb_37184 C1NC2C3OC12C1OC31 3.62757 1.749890 1.639110 1.2164 66.49 -0.2274 0.0620 0.2894 853.5966 0.126011 -437.751759 -437.745779 -437.744835 -437.781713 25.768 -1541.285723 -1551.753828 -1560.643748 -1430.319542 37184 gdb_37185 C1OC23CC(C4NC24)C13 3.79430 1.669060 1.513290 2.4910 74.15 -0.2264 0.0599 0.2863 908.9141 0.150664 -401.825079 -401.819017 -401.818073 -401.855025 26.905 -1723.627916 -1735.822298 -1745.898210 -1599.541776 37185 gdb_37186 C1OC23CC(C4OC24)C13 3.82942 1.677220 1.521310 2.5206 69.83 -0.2448 0.0493 0.2941 888.9038 0.137902 -421.707824 -421.701847 -421.700903 -421.737748 26.157 -1662.320287 -1673.679455 -1683.162371 -1544.957906 37186 gdb_37187 C1OC2C3CC12C1NC31 3.45894 1.745950 1.603030 3.0142 74.21 -0.2267 0.0694 0.2961 890.4962 0.150974 -401.829500 -401.823450 -401.822506 -401.859462 26.645 -1726.402133 -1738.604046 -1748.679958 -1602.326034 37187 gdb_37188 C1OC2C3CC12C1OC31 3.48884 1.756160 1.615060 2.2348 70.01 -0.2471 0.0630 0.3101 870.4155 0.138166 -421.712327 -421.706365 -421.705421 -421.742263 25.904 -1665.145960 -1676.514540 -1685.997456 -1547.791109 37188 gdb_37189 C1OC2C3NC12C1NC31 3.53738 1.748290 1.621780 3.9714 70.78 -0.2294 0.0637 0.2931 871.1936 0.139290 -417.865305 -417.859336 -417.858392 -417.895238 26.021 -1600.265922 -1611.629482 -1621.112398 -1482.548998 37189 gdb_37190 C1OC2C3NC12C1OC31 3.56580 1.758140 1.633290 2.6852 66.55 -0.2398 0.0550 0.2948 851.4345 0.126448 -437.746935 -437.741043 -437.740099 -437.776847 25.321 -1538.258620 -1548.781946 -1557.671866 -1427.266083 37190 gdb_37191 C1OC2C3OC12C1NC31 3.66258 1.749200 1.640580 3.1098 66.85 -0.2391 0.0604 0.2995 852.6719 0.126193 -437.748680 -437.742753 -437.741809 -437.778602 25.531 -1539.353623 -1549.854986 -1558.744906 -1428.367361 37191 gdb_37192 C1OC2C3OC12C1OC31 3.69147 1.759330 1.652380 1.5645 62.72 -0.2488 0.0500 0.2988 832.9873 0.113371 -457.629510 -457.623667 -457.622723 -457.659408 24.801 -1476.844314 -1486.509835 -1494.806759 -1372.580556 37192 gdb_37193 C1C2C1C13CCC21CC3 2.59383 1.961520 1.675770 0.1404 84.26 -0.2086 0.0773 0.2859 943.0242 0.184601 -349.871215 -349.864164 -349.863220 -349.901993 30.529 -2037.516075 -2051.756765 -2063.611665 -1894.459711 37193 gdb_37194 C1C2C1C13CCC21CO3 2.68636 2.014350 1.708670 1.7219 76.89 -0.2233 0.0590 0.2823 895.9766 0.160770 -385.791082 -385.784316 -385.783372 -385.821651 28.858 -1850.898664 -1863.540460 -1874.209368 -1720.826088 37194 gdb_37195 C1C2C1C13COC21CO3 2.82299 2.050640 1.741490 1.4749 69.63 -0.2364 0.0355 0.2719 850.8570 0.136982 -421.706746 -421.700261 -421.699317 -421.737134 27.183 -1661.643832 -1672.684225 -1682.167141 -1544.572615 37195 gdb_37196 C1C2N1C13CCC21CC3 2.61219 2.020840 1.709760 1.5689 80.58 -0.2034 0.0602 0.2636 915.0918 0.172620 -365.905823 -365.898846 -365.897902 -365.936537 29.939 -1910.628736 -1924.026680 -1935.288584 -1773.909585 37196 gdb_37197 C1C2N1C13CCC21OC3 2.70280 2.071680 1.738020 1.9371 73.27 -0.2156 0.0436 0.2591 869.8160 0.148822 -401.822720 -401.816031 -401.815087 -401.853220 28.267 -1722.147622 -1733.948557 -1744.024469 -1598.409123 37197 gdb_37198 C1CC23CCC12C1NC31 2.62792 1.989940 1.699700 1.4575 81.14 -0.2108 0.0760 0.2869 917.6488 0.173053 -365.911162 -365.904175 -365.903231 -365.941978 29.805 -1913.979006 -1927.370676 -1938.632580 -1777.323861 37198 gdb_37199 C1CC23CCC12C1OC31 2.64481 2.003990 1.713550 1.7119 77.02 -0.2238 0.0662 0.2900 897.9211 0.160204 -385.795385 -385.788439 -385.787495 -385.826265 29.094 -1853.598835 -1866.127680 -1876.796588 -1723.721415 37199 gdb_37200 C1CC23OCC12C1NC31 2.71587 2.048250 1.733060 1.8395 73.73 -0.2255 0.0561 0.2815 870.7443 0.149310 -401.830090 -401.823408 -401.822464 -401.860663 28.094 -1726.772364 -1738.577690 -1748.653602 -1603.079672 37200 gdb_37201 C1CC23OCC12C1OC31 2.73061 2.063850 1.746470 1.2715 69.70 -0.2396 0.0499 0.2894 851.4367 0.136517 -421.712986 -421.706369 -421.705425 -421.743579 27.350 -1665.559488 -1676.517050 -1685.999966 -1548.616911 37201 gdb_37202 C1NC23CNC12C1NC31 2.74637 2.050190 1.739490 3.3645 73.97 -0.2061 0.0572 0.2633 865.6986 0.150524 -397.985464 -397.978753 -397.977809 -398.015990 28.467 -1663.395837 -1675.182339 -1685.258251 -1539.313462 37202 gdb_37203 C1NC23CNC12C1OC31 2.76332 2.064720 1.752910 2.1043 69.99 -0.2163 0.0480 0.2644 846.5181 0.137697 -417.868583 -417.861948 -417.861004 -417.899092 27.754 -1602.322896 -1613.268536 -1622.751452 -1484.967418 37203 gdb_37204 C1NC23COC12C1NC31 2.79050 2.068500 1.750430 2.7761 69.98 -0.2133 0.0465 0.2598 846.1019 0.138051 -417.865086 -417.858545 -417.857601 -417.895532 27.401 -1600.128497 -1611.133123 -1620.616039 -1482.733486 37204 gdb_37205 C1NC23COC12C1OC31 2.80701 2.083040 1.763750 1.3425 66.08 -0.2233 0.0383 0.2616 827.1237 0.125213 -437.747343 -437.740875 -437.739930 -437.777783 26.680 -1538.514644 -1548.676524 -1557.565817 -1427.853431 37205 gdb_37206 C1OC23COC12C1NC31 2.85463 2.075540 1.760880 2.4772 66.51 -0.2359 0.0342 0.2702 828.1718 0.125463 -437.741710 -437.735364 -437.734420 -437.772013 26.377 -1534.979885 -1545.218322 -1554.108242 -1424.232704 37206 gdb_37207 C1OC23COC12C1OC31 2.87393 2.090690 1.774670 1.5525 62.56 -0.2541 0.0256 0.2797 809.0127 0.112667 -457.623979 -457.617703 -457.616759 -457.654290 25.619 -1473.373562 -1482.767371 -1491.064295 -1369.368965 37207 gdb_37208 C1C2C1C1=CCC3C2C13 3.17018 1.934960 1.607790 0.4781 83.46 -0.2269 -0.0093 0.2176 899.3255 0.162758 -348.681460 -348.675266 -348.674321 -348.711517 27.374 -1918.785725 -1931.787084 -1942.455365 -1788.647889 37208 gdb_37209 C1C=C2C3NC3C3C1C23 3.18839 1.985220 1.649360 1.1890 80.31 -0.2225 -0.0099 0.2126 869.8660 0.151160 -364.721252 -364.715145 -364.714201 -364.751294 26.612 -1795.151392 -1807.318164 -1817.394076 -1671.381517 37209 gdb_37210 C1C=C2C3NC3C3C2N13 3.26617 2.021400 1.693940 2.0018 76.27 -0.2168 -0.0215 0.1953 839.5117 0.139084 -380.750766 -380.744738 -380.743794 -380.780761 25.943 -1665.067521 -1676.394686 -1685.877602 -1547.645527 37210 gdb_37211 C1C=C2C3OC3C3C1C23 3.20243 2.010810 1.666830 1.6117 75.89 -0.2312 -0.0207 0.2105 848.5846 0.138322 -384.604336 -384.598289 -384.597345 -384.634375 25.955 -1734.056488 -1745.372358 -1754.855274 -1617.022295 37211 gdb_37212 C1C=C2C3OC3C3C2N13 3.28050 2.046930 1.711150 1.0308 71.93 -0.2321 -0.0327 0.1994 818.7674 0.126205 -400.632952 -400.626984 -400.626039 -400.662948 25.293 -1603.409114 -1613.885377 -1622.774670 -1492.725312 37212 gdb_37213 C1N=C2C3NC3C3C1N23 3.37960 2.053180 1.671330 2.5430 71.87 -0.2372 -0.0272 0.2099 826.2927 0.127885 -396.822850 -396.816992 -396.816047 -396.852764 24.792 -1561.696709 -1572.241370 -1581.130662 -1450.601260 37213 gdb_37214 C1N=C2C3OC3C3C1N23 3.39533 2.083910 1.691100 2.3756 67.73 -0.2449 -0.0373 0.2077 804.6717 0.115126 -416.704707 -416.698931 -416.697986 -416.734601 24.050 -1499.831851 -1509.539415 -1517.835712 -1395.461417 37214 gdb_37215 C1C2C1C1=CCCCC21 3.23032 1.485660 1.200500 0.4143 88.56 -0.2178 0.0280 0.2458 1102.8508 0.185611 -349.931621 -349.924154 -349.923210 -349.963455 30.678 -2075.421384 -2089.401030 -2101.255930 -1933.027669 37215 gdb_37216 C1C2C1C1=CCCOC21 3.31423 1.571030 1.267520 1.2458 81.77 -0.2257 0.0156 0.2413 1032.4960 0.161439 -385.851094 -385.843880 -385.842936 -385.882712 29.144 -1888.556734 -1900.917406 -1911.586314 -1759.142415 37216 gdb_37217 C1C2C1C1=CCOCC21 3.37176 1.525010 1.243580 1.6616 81.48 -0.2260 0.0163 0.2423 1041.2354 0.161426 -385.843980 -385.836697 -385.835753 -385.875897 29.130 -1884.092635 -1896.410009 -1907.078917 -1754.865942 37217 gdb_37218 C1C2C3CCCN=C3N12 3.26306 1.597640 1.285660 3.4980 79.17 -0.2310 0.0082 0.2392 1021.4735 0.162554 -382.030688 -382.023528 -382.022584 -382.062247 28.786 -1840.378475 -1852.772406 -1863.441314 -1710.566944 37218 gdb_37219 C1C2C3OCCN=C3N12 3.51752 1.643430 1.296030 2.0684 72.94 -0.2272 -0.0019 0.2253 974.9051 0.138674 -417.944785 -417.937997 -417.937053 -417.975857 27.074 -1650.140337 -1660.989968 -1670.472884 -1533.138146 37219 gdb_37220 C1C2N1C1COCC=C21 3.38632 1.584970 1.291890 1.2596 77.39 -0.2323 0.0022 0.2346 997.7080 0.149690 -401.878174 -401.871079 -401.870135 -401.909743 28.294 -1756.945506 -1768.491672 -1778.567584 -1633.877814 37220 gdb_37221 C1CC=C2C3NC3C2C1 3.27687 1.500830 1.210410 1.4550 85.14 -0.2198 0.0207 0.2405 1078.4134 0.174024 -365.966800 -365.959397 -365.958453 -365.998784 29.963 -1948.892352 -1962.022978 -1973.284882 -1812.970137 37221 gdb_37222 C1CC=C2C3NC3C2O1 3.30647 1.597780 1.291970 1.8177 78.33 -0.2240 0.0082 0.2322 1004.7056 0.149854 -401.884048 -401.877003 -401.876058 -401.915454 28.405 -1760.631494 -1772.209035 -1782.284320 -1637.461518 37222 gdb_37223 C1CC=C2C3OC3C2C1 3.30603 1.510370 1.214840 1.6515 80.79 -0.2372 0.0109 0.2481 1056.9746 0.161270 -385.850053 -385.842707 -385.841763 -385.882233 29.200 -1887.903497 -1900.181338 -1910.850246 -1758.841839 37223 gdb_37224 C1CC=C2C3OC3C2O1 3.33208 1.611260 1.298410 1.9609 73.99 -0.2381 -0.0014 0.2367 983.1880 0.137097 -421.766438 -421.759477 -421.758533 -421.797850 27.644 -1699.101099 -1709.842798 -1719.325714 -1582.672452 37224 gdb_37225 C1OCC2C3NC3C2=C1 3.61368 1.486320 1.208800 2.2316 78.63 -0.2265 0.0123 0.2388 1034.3040 0.150167 -401.883471 -401.876537 -401.875592 -401.914616 28.213 -1760.269422 -1771.916616 -1781.991901 -1636.935665 37225 gdb_37226 C1OCC2C3OC3C2=C1 3.64075 1.499330 1.215780 1.3268 74.40 -0.2442 0.0029 0.2472 1011.3261 0.137447 -421.766662 -421.759834 -421.758890 -421.797768 27.423 -1699.241661 -1710.066819 -1719.549735 -1582.620996 37226 gdb_37227 C1C2C1C1C2C11CCC1 3.86451 1.308650 1.163770 0.1953 85.76 -0.2011 0.0719 0.2731 1135.6744 0.183601 -349.864763 -349.857125 -349.856181 -349.897060 31.344 -2033.467387 -2047.339729 -2059.194629 -1891.364209 37227 gdb_37228 C1C2C1C1C2C11CCO1 3.96818 1.386470 1.227080 1.6886 79.00 -0.2082 0.0724 0.2806 1065.1599 0.159886 -385.790411 -385.783094 -385.782150 -385.822194 29.607 -1850.477605 -1862.773644 -1873.442552 -1721.166826 37228 gdb_37229 C1C2C1C1C2C11COC1 4.00344 1.312110 1.168550 2.1701 78.04 -0.2140 0.0673 0.2813 1087.4800 0.159956 -385.783125 -385.775834 -385.774890 -385.814807 29.461 -1845.905575 -1858.217929 -1868.886837 -1716.531417 37229 gdb_37230 C1C2C1N1C2C11COC1 4.07390 1.361320 1.204050 2.4041 74.70 -0.2252 0.0531 0.2783 1048.5321 0.148205 -401.823798 -401.816652 -401.815708 -401.855335 28.635 -1722.824077 -1734.338240 -1744.414152 -1599.736304 37230 gdb_37231 C1C2C3C(N12)C31CCC1 4.74498 1.189280 1.131100 1.4044 83.55 -0.2290 0.0827 0.3117 1151.3971 0.172498 -365.931001 -365.923606 -365.922662 -365.962842 29.965 -1926.428157 -1939.563803 -1950.825707 -1790.416209 37231 gdb_37232 C1C2C3C(N12)C31CCO1 5.08272 1.200880 1.145760 1.1216 76.18 -0.2229 0.0730 0.2959 1103.7302 0.148529 -401.851870 -401.844678 -401.843734 -401.883688 28.448 -1740.439510 -1751.924807 -1762.000719 -1617.528067 37232 gdb_37233 C1C2C3C(N12)C31COC1 5.06520 1.167860 1.112770 2.6750 75.80 -0.2392 0.0769 0.3161 1117.3611 0.148735 -401.847087 -401.839910 -401.838966 -401.878917 28.140 -1737.438134 -1748.932844 -1759.008756 -1614.534221 37233 gdb_37234 C1CC2(C1)C1C3NC3C21 3.88964 1.352560 1.197990 1.6000 82.48 -0.2011 0.0676 0.2686 1095.5731 0.171856 -365.905237 -365.897749 -365.896805 -365.937318 30.611 -1910.261015 -1923.338303 -1934.600207 -1774.399669 37234 gdb_37235 C1CC2(C1)C1C3OC3C21 3.91765 1.375560 1.217890 1.6795 78.31 -0.2235 0.0536 0.2771 1066.2201 0.159176 -385.791197 -385.783820 -385.782875 -385.823187 29.828 -1850.970827 -1863.229216 -1873.897496 -1721.789942 37235 gdb_37236 C1CC2(O1)C1C3NC3C21 4.09086 1.383820 1.230830 2.0348 75.21 -0.2091 0.0691 0.2782 1039.2479 0.148129 -401.828314 -401.821151 -401.820207 -401.859872 28.977 -1725.657908 -1737.161403 -1747.237315 -1602.583312 37236 gdb_37237 C1CC2(O1)C1C3OC3C21 4.11977 1.406500 1.250170 0.6401 71.12 -0.2313 0.0537 0.2850 1010.8971 0.135376 -421.713629 -421.706557 -421.705613 -421.745160 28.230 -1665.962976 -1676.635022 -1686.117938 -1549.609003 37237 gdb_37238 C1OCC11C2C3NC3C12 4.01767 1.369450 1.211390 3.6589 74.79 -0.2146 0.0612 0.2758 1042.2915 0.148405 -401.825226 -401.818125 -401.817181 -401.856702 28.641 -1723.720160 -1735.262560 -1745.338472 -1600.594109 37238 gdb_37239 C1OCC11C2C3OC3C12 4.05190 1.390830 1.230050 3.2161 70.71 -0.2375 0.0458 0.2833 1014.7065 0.135684 -421.710058 -421.703041 -421.702097 -421.741530 27.875 -1663.722142 -1674.428700 -1683.911616 -1547.331145 37239 gdb_37240 C1C2C1C1C2CC11CC1 3.35338 1.468730 1.323000 0.2642 85.32 -0.2309 0.0824 0.3134 1058.4150 0.184055 -349.884679 -349.877328 -349.876384 -349.916098 31.044 -2045.964857 -2060.017293 -2071.872193 -1903.310726 37240 gdb_37241 C1C2C1C1C2CC11CO1 3.42129 1.517230 1.359340 1.7642 78.14 -0.2369 0.0665 0.3035 1005.6522 0.160142 -385.810004 -385.802919 -385.801975 -385.841282 29.354 -1862.772389 -1875.214010 -1885.882918 -1733.144717 37241 gdb_37242 C1C2C1C1C2OC11CC1 3.61634 1.490230 1.369850 1.6892 78.21 -0.2258 0.0707 0.2965 1007.7670 0.159949 -385.809945 -385.802855 -385.801911 -385.841159 29.585 -1862.735366 -1875.173850 -1885.842758 -1733.067534 37242 gdb_37243 C1C2C1N1CC3(CN3)C21 3.53561 1.500660 1.360100 1.0062 78.48 -0.2187 0.0614 0.2801 1005.5233 0.161318 -381.961521 -381.954497 -381.953553 -381.992703 29.099 -1796.975560 -1809.454832 -1820.123740 -1666.927458 37243 gdb_37244 C1C2C1N1CC3(CO3)C21 3.53808 1.538640 1.384030 0.4976 74.82 -0.2243 0.0599 0.2841 977.5430 0.148616 -401.844970 -401.838065 -401.837121 -401.876086 28.325 -1736.109698 -1747.775090 -1757.851002 -1612.757743 37244 gdb_37245 C1CC11CC2C3CN3C12 3.38465 1.514290 1.349390 1.6608 81.82 -0.2195 0.0714 0.2909 1024.8480 0.172509 -365.922834 -365.915620 -365.914675 -365.954116 30.154 -1921.303291 -1934.552516 -1945.813793 -1784.940565 37245 gdb_37246 C1CC11CC2C3OC3C12 3.48074 1.504660 1.359220 1.6518 78.35 -0.2493 0.0708 0.3201 1007.6218 0.159692 -385.808891 -385.801724 -385.800779 -385.840318 29.535 -1862.073972 -1874.464137 -1885.132417 -1732.539799 37246 gdb_37247 C1CC11OC2C3CN3C12 3.65283 1.532180 1.394140 0.4205 74.77 -0.2256 0.0534 0.2790 976.0685 0.148317 -401.846110 -401.839151 -401.838207 -401.877202 28.710 -1736.825058 -1748.456565 -1758.532477 -1613.458043 37247 gdb_37248 C1CC11OC2C3NC3C12 3.61626 1.532710 1.394200 2.8776 75.18 -0.2203 0.0659 0.2861 979.2415 0.148194 -401.844029 -401.837053 -401.836108 -401.875159 28.876 -1735.519212 -1747.140051 -1757.215335 -1612.176043 37248 gdb_37249 C1CC11OC2C3OC3C12 3.65674 1.557180 1.414060 2.6207 71.23 -0.2290 0.0539 0.2829 953.6566 0.135450 -421.728284 -421.721405 -421.720460 -421.759390 28.078 -1675.159121 -1685.952276 -1695.434564 -1558.538456 37249 gdb_37250 C1C2C3CC4(CN4)C3N12 3.44392 1.526730 1.363180 3.0059 78.32 -0.2212 0.0633 0.2846 1000.5045 0.161243 -381.962576 -381.955504 -381.954559 -381.993790 29.253 -1797.637582 -1810.086734 -1820.755014 -1667.609560 37250 gdb_37251 C1C2C3CC4(CO4)C3N12 3.45344 1.564080 1.386060 2.5089 74.68 -0.2268 0.0525 0.2793 973.2292 0.148502 -401.846255 -401.839298 -401.838353 -401.877397 28.495 -1736.916047 -1748.548808 -1758.624093 -1613.580408 37251 gdb_37252 C1OC11CC2C3NC3C12 3.53711 1.490200 1.346290 2.9384 74.58 -0.2263 0.0648 0.2911 990.7826 0.148480 -401.849949 -401.842961 -401.842017 -401.881210 28.691 -1739.234065 -1750.847374 -1760.923286 -1615.973099 37252 gdb_37253 C1OC11CC2C3OC3C12 3.57404 1.513320 1.363930 1.8681 70.70 -0.2484 0.0630 0.3114 965.4948 0.135671 -421.734302 -421.727392 -421.726448 -421.765586 27.933 -1678.935470 -1689.709172 -1699.192088 -1562.426501 37253 gdb_37254 C1C2C1C1C3C4C2C4C13 3.14006 2.078880 1.670370 0.2666 79.86 -0.2072 0.0807 0.2879 869.7938 0.163080 -348.687161 -348.681163 -348.680219 -348.716989 27.054 -1922.363154 -1935.487505 -1946.156413 -1792.081618 37254 gdb_37255 C1C2C1C1C3C4C2C4N13 3.22243 2.102260 1.695170 1.6372 76.22 -0.2153 0.0687 0.2839 845.5279 0.151344 -364.727363 -364.721461 -364.720517 -364.757157 26.188 -1798.986099 -1811.281511 -1821.357423 -1675.060602 37255 gdb_37256 C1C2C1N1C3C4C(C13)N24 3.21907 2.258120 1.799740 0.4099 72.89 -0.2105 0.0533 0.2638 801.8817 0.138655 -380.755897 -380.750137 -380.749193 -380.785533 25.545 -1668.287270 -1679.782607 -1689.265523 -1550.640000 37256 gdb_37257 C1C2C3C4C3C3C4N3C12 3.17932 2.168650 1.735420 1.3131 76.32 -0.2133 0.0677 0.2810 834.9344 0.150869 -364.722162 -364.716282 -364.715338 -364.751890 26.324 -1795.722425 -1808.031642 -1818.107554 -1671.755512 37257 gdb_37258 C1C2C3C4C3C3C4C3N12 3.21486 2.141830 1.724330 1.5500 76.52 -0.2020 0.0748 0.2768 836.8649 0.151166 -364.722711 -364.716851 -364.715907 -364.752435 26.163 -1796.066927 -1808.388694 -1818.464606 -1672.097504 37258 gdb_37259 C1C2C3C4C5C(C5N34)N12 3.30154 2.165220 1.749780 1.7981 72.92 -0.2086 0.0608 0.2694 813.0362 0.139423 -380.762048 -380.756291 -380.755347 -380.791731 25.276 -1672.147078 -1683.644298 -1693.127214 -1554.529301 37259 gdb_37260 N1C2C1C1C3C4C2C4N13 3.25986 2.138400 1.710310 1.7298 72.97 -0.2186 0.0639 0.2826 822.8425 0.139938 -380.766510 -380.760755 -380.759811 -380.796215 25.335 -1674.947023 -1686.445498 -1695.928414 -1557.343051 37260 gdb_37261 O1C2C1C1C3C4C2C4C13 3.19367 2.140920 1.699080 2.0821 72.40 -0.2189 0.0690 0.2879 826.3715 0.138938 -384.611486 -384.605724 -384.604780 -384.641203 25.436 -1738.543177 -1750.037887 -1759.520803 -1621.306926 37261 gdb_37262 O1C2C1C1C3C4C2C4N13 3.27681 2.166550 1.725280 1.0787 68.90 -0.2286 0.0548 0.2835 802.2656 0.127108 -400.650112 -400.644447 -400.643503 -400.679787 24.601 -1614.177169 -1624.843567 -1633.733487 -1503.291936 37262 gdb_37263 C1C2C1C1C3C4C(C23)N14 3.64438 1.956990 1.882800 1.7669 75.88 -0.2293 0.0814 0.3107 815.6779 0.151627 -364.732370 -364.726760 -364.725816 -364.761882 25.291 -1802.128037 -1814.606681 -1824.682593 -1678.025582 37263 gdb_37264 C1C2C1C1C3C4C2C1N34 4.00538 1.852580 1.689920 1.9964 75.44 -0.2388 0.0804 0.3192 845.9236 0.152087 -364.744404 -364.738785 -364.737841 -364.773968 25.120 -1809.679480 -1822.152477 -1832.228389 -1685.609656 37264 gdb_37265 C1C2C1C1C3C4C3C1C24 3.57654 1.912530 1.830170 0.1679 79.55 -0.2392 0.0956 0.3348 843.7334 0.163366 -348.691482 -348.685773 -348.684829 -348.721043 26.150 -1925.074620 -1938.380321 -1949.049229 -1794.625539 37265 gdb_37266 C1C2C1C1C3C4C3N1C24 3.67003 1.955310 1.869080 1.5760 75.79 -0.2190 0.0887 0.3078 817.4414 0.151756 -364.728004 -364.722400 -364.721456 -364.757517 25.273 -1799.388333 -1811.870742 -1821.946654 -1675.286505 37266 gdb_37267 C1C2C3C4C5C(C3N45)N12 4.09792 1.904860 1.744620 1.5650 72.05 -0.2321 0.0725 0.3046 813.8908 0.140258 -380.782763 -380.777288 -380.776344 -380.812219 24.232 -1685.145927 -1696.820104 -1706.303020 -1567.385705 37267 gdb_37268 C1C2C3C4C5C(C4N12)N35 3.73517 2.002750 1.931900 1.0066 72.28 -0.2271 0.0710 0.2981 786.5828 0.140006 -380.770121 -380.764664 -380.763720 -380.799531 24.312 -1677.212958 -1688.898430 -1698.381346 -1559.423871 37268 gdb_37269 C1C2C3C4C5C4C(C35)N12 3.66169 1.961290 1.879740 1.6516 75.94 -0.2145 0.0890 0.3035 813.5503 0.151659 -364.730273 -364.724701 -364.723757 -364.759741 25.230 -1800.812151 -1813.314640 -1823.390552 -1676.682085 37269 gdb_37270 N1C2C1C1C3C4C(C23)N14 3.70096 1.988970 1.906230 2.9078 72.66 -0.2250 0.0677 0.2927 792.8579 0.140069 -380.769027 -380.763550 -380.762606 -380.798466 24.472 -1676.526463 -1688.199385 -1697.682301 -1558.755574 37270 gdb_37271 N1C2C1C1C3C4C3N1C24 3.72185 1.989540 1.895170 1.2493 72.54 -0.2205 0.0725 0.2929 793.8673 0.140239 -380.766061 -380.760581 -380.759637 -380.795509 24.465 -1674.665271 -1686.336311 -1695.819227 -1556.900030 37271 gdb_37272 O1C2C1C1C3C4C(C23)N14 3.72386 2.019670 1.928600 3.1297 68.47 -0.2361 0.0575 0.2936 771.5338 0.127310 -400.651633 -400.646249 -400.645305 -400.681037 23.705 -1615.131610 -1625.974338 -1634.864258 -1504.076322 37272 gdb_37273 O1C2C1C1C3C4C2C1N34 4.08209 1.898020 1.720290 1.9230 67.85 -0.2417 0.0777 0.3195 800.8839 0.127927 -400.667160 -400.661780 -400.660835 -400.696612 23.518 -1624.874942 -1635.720180 -1644.609473 -1513.849775 37273 gdb_37274 O1C2C1C1C3C4C3C1C24 3.64686 1.977240 1.878550 1.7779 72.05 -0.2460 0.0739 0.3199 797.9068 0.139162 -384.613985 -384.608501 -384.607556 -384.643440 24.550 -1740.111322 -1751.780480 -1761.262768 -1622.710664 37274 gdb_37275 O1C2C1C1C3C4C3N1C24 3.74467 2.018950 1.916750 0.5100 68.41 -0.2286 0.0617 0.2903 772.6739 0.127453 -400.648271 -400.642888 -400.641944 -400.677680 23.698 -1613.021925 -1623.865280 -1632.755200 -1501.969774 37275 gdb_37276 C1C2C1C1C3C=CC1C23 4.42495 1.565320 1.513640 0.3363 82.13 -0.2171 0.0119 0.2290 931.2515 0.163035 -348.704437 -348.698451 -348.697507 -348.734226 27.066 -1933.203999 -1946.335880 -1957.004788 -1802.897990 37276 gdb_37277 C1C2C1N1C3C=CC1C23 4.53522 1.616880 1.566330 1.4228 78.42 -0.2151 0.0012 0.2163 897.1860 0.150969 -364.730790 -364.724901 -364.723957 -364.760491 26.455 -1801.136573 -1813.440142 -1823.516054 -1677.152717 37277 gdb_37278 C1C2C3C4C=CC3C4N12 4.52696 1.606590 1.548090 1.2478 79.06 -0.2169 0.0064 0.2233 899.5537 0.151298 -364.744256 -364.738403 -364.737459 -364.773956 26.171 -1809.586609 -1821.912768 -1831.988680 -1685.602126 37278 gdb_37279 O1C2C1C1C3C=CC1C23 4.50816 1.596810 1.547120 1.8051 73.94 -0.2261 0.0002 0.2263 883.1966 0.138830 -384.626754 -384.621005 -384.620061 -384.656436 25.486 -1748.123985 -1759.626852 -1769.109768 -1630.865771 37279 gdb_37280 C1C2C1C1C3CCC1C23 4.11101 1.505120 1.444850 0.2045 84.62 -0.2453 0.0965 0.3418 995.1314 0.187430 -349.931987 -349.925693 -349.924748 -349.962134 28.135 -2075.651052 -2090.366766 -2102.221038 -1932.198730 37280 gdb_37281 C1C2C1C1C3COC1C23 4.27935 1.528130 1.477660 1.7530 77.24 -0.2295 0.0953 0.3248 945.7822 0.163289 -385.848863 -385.842811 -385.841867 -385.878848 26.714 -1887.156761 -1900.246599 -1910.915507 -1756.717721 37281 gdb_37282 C1C2C3C4CCC3C4N12 4.20027 1.541450 1.473980 1.4993 81.12 -0.2239 0.0941 0.3180 963.7494 0.175682 -365.970022 -365.963843 -365.962899 -366.000105 27.276 -1950.914186 -1964.812883 -1976.074787 -1813.799077 37282 gdb_37283 C1C2C3C4COC3C4N12 4.37540 1.564780 1.507500 1.0706 73.73 -0.2168 0.0922 0.3090 914.8412 0.151520 -401.885435 -401.879503 -401.878559 -401.915342 25.850 -1761.501849 -1773.777808 -1783.853720 -1637.391237 37283 gdb_37284 C1CC2C3C4OC4C2C13 4.17786 1.536630 1.477260 1.9689 76.72 -0.2506 0.0883 0.3389 945.0524 0.163227 -385.856222 -385.850174 -385.849230 -385.886249 26.562 -1891.774600 -1904.866948 -1915.535856 -1761.361915 37284 gdb_37285 C1CN2C3C4NC4C2C13 4.27938 1.571670 1.506840 2.7511 77.97 -0.2103 0.0794 0.2897 935.1146 0.163882 -381.997009 -381.990976 -381.990032 -382.026973 26.619 -1819.244600 -1832.345733 -1843.014641 -1688.432191 37285 gdb_37286 C1CN2C3C4OC4C2C13 4.30623 1.580590 1.517060 3.2123 73.49 -0.2270 0.0806 0.3075 913.8647 0.151143 -401.880125 -401.874193 -401.873249 -401.910052 25.857 -1758.169776 -1770.445735 -1780.521647 -1634.071714 37286 gdb_37287 C1OC2C3C4NC4C2C13 4.32647 1.551810 1.501440 3.0398 73.74 -0.2314 0.0805 0.3120 917.5872 0.151812 -401.889549 -401.883654 -401.882710 -401.919437 25.876 -1764.083421 -1776.382598 -1786.458510 -1639.960886 37287 gdb_37288 C1OC2C3C4OC4C2C13 4.34967 1.561770 1.512690 2.7147 69.45 -0.2408 0.0767 0.3175 896.1032 0.138997 -421.772450 -421.766644 -421.765700 -421.802313 25.152 -1702.873683 -1714.340155 -1723.823071 -1585.473025 37288 gdb_37289 C1C2C1C1C3CCC3C21 2.98891 1.667100 1.577930 0.2231 84.11 -0.2268 0.0740 0.3008 974.6052 0.185859 -349.865593 -349.858862 -349.857918 -349.896222 29.417 -2033.988220 -2048.429712 -2060.284612 -1890.838357 37289 gdb_37290 C1C2C1C1C3OCC3C21 3.10127 1.753070 1.639830 1.7171 76.99 -0.2264 0.0629 0.2893 914.5177 0.161808 -385.791391 -385.784906 -385.783962 -385.821888 27.716 -1851.092564 -1863.910690 -1874.579599 -1720.974808 37290 gdb_37291 C1C2C1N1C3COC3C21 3.18854 1.807860 1.695830 0.4298 74.00 -0.2127 0.0495 0.2622 880.3262 0.149994 -401.829060 -401.822719 -401.821775 -401.859429 26.845 -1726.126029 -1738.145337 -1748.221249 -1602.305326 37291 gdb_37292 C1C2C3C(C4CCN34)N12 4.30693 1.460660 1.349090 1.6440 77.58 -0.2125 0.0610 0.2735 995.6416 0.161821 -381.957913 -381.951230 -381.950286 -381.988791 27.829 -1794.711508 -1807.404760 -1818.073668 -1664.472643 37292 gdb_37293 C1C2C3C4COC4C3N12 3.18258 1.769640 1.654510 2.5954 73.27 -0.2227 0.0449 0.2676 889.9865 0.150107 -401.826762 -401.820373 -401.819429 -401.857215 26.904 -1724.684014 -1736.673201 -1746.749113 -1600.916021 37293 gdb_37294 C1CC2C1C1C3OC3C21 3.04454 1.795960 1.697510 1.6715 76.87 -0.2439 0.0662 0.3101 902.3440 0.161210 -385.797073 -385.790549 -385.789604 -385.827591 27.882 -1854.658070 -1867.451724 -1878.120004 -1724.553492 37294 gdb_37295 C1CN2C1C1C3NC3C21 3.11263 1.789990 1.690150 2.6068 77.46 -0.1958 0.0658 0.2615 901.2484 0.162320 -381.946537 -381.940051 -381.939107 -381.976990 27.765 -1787.572966 -1800.389837 -1811.058745 -1657.067409 37295 gdb_37296 C1CN2C1C1C3OC3C21 3.13459 1.845160 1.744260 1.6677 73.45 -0.2051 0.0525 0.2576 869.9653 0.149585 -401.833192 -401.826819 -401.825875 -401.863585 26.939 -1728.718897 -1740.718124 -1750.794036 -1604.913253 37296 gdb_37297 C1OC2C1C1C3NC3C21 3.15169 1.783510 1.678750 2.7973 73.90 -0.2133 0.0644 0.2777 887.1604 0.150029 -401.829717 -401.823352 -401.822408 -401.860153 26.951 -1726.538303 -1738.542550 -1748.618462 -1602.759642 37297 gdb_37298 C1OC2C1C1C3OC3C21 3.17564 1.836240 1.730590 2.9908 69.86 -0.2324 0.0553 0.2877 856.6380 0.137253 -421.716778 -421.710513 -421.709569 -421.747168 26.163 -1667.939002 -1679.117448 -1688.600364 -1550.869041 37298 gdb_37299 C1C2C1C1C=CC2C=C1 2.65378 1.999700 1.998990 0.2081 81.02 -0.2216 0.0065 0.2281 858.9395 0.163211 -348.742645 -348.736476 -348.735532 -348.772476 27.975 -1957.179863 -1970.196910 -1980.865818 -1826.900210 37299 gdb_37300 O1C2C1C1C=CC2C=C1 2.69154 2.064600 2.050210 1.7274 73.19 -0.2274 -0.0004 0.2270 814.6078 0.138880 -384.667088 -384.661113 -384.660169 -384.696835 26.509 -1773.433933 -1784.794983 -1794.277899 -1656.216507 37300 gdb_37301 C1C2C1C1C=CC3C2C13 2.82490 2.113520 1.780290 0.3860 80.96 -0.2165 0.0173 0.2338 863.4430 0.163310 -348.725631 -348.719564 -348.718620 -348.755559 27.152 -1946.503425 -1959.584478 -1970.253386 -1816.284640 37301 gdb_37302 C1C2C1C1C=CC3C2N13 2.92153 2.144090 1.804920 1.6399 77.28 -0.2071 0.0070 0.2140 838.8131 0.151736 -364.770185 -364.764226 -364.763282 -364.800071 26.212 -1825.857290 -1838.116933 -1848.192845 -1701.989523 37302 gdb_37303 N1C2C1C1C=CC3C2N13 2.94706 2.199940 1.842130 2.0230 74.11 -0.2068 0.0140 0.2208 813.2439 0.140013 -380.809411 -380.803542 -380.802598 -380.839264 25.500 -1701.867786 -1713.294725 -1722.777641 -1584.356686 37303 gdb_37304 N1C2C1C1N=CN3C2C13 2.94874 2.321270 1.931470 3.5387 69.83 -0.2316 0.0051 0.2367 775.3760 0.128385 -396.864601 -396.858930 -396.857986 -396.894294 24.440 -1587.895837 -1598.557842 -1607.447762 -1476.661709 37304 gdb_37305 O1C2C1C1C=CC3C2C13 2.86181 2.221910 1.851990 1.7940 73.68 -0.2205 0.0159 0.2364 813.4185 0.138983 -384.651616 -384.645751 -384.644807 -384.681450 25.614 -1763.725114 -1775.155190 -1784.638106 -1646.562281 37305 gdb_37306 O1C2C1C1C=CC3C2N13 2.96158 2.251990 1.876920 0.4655 70.13 -0.2167 0.0049 0.2216 789.5115 0.127250 -400.694206 -400.688445 -400.687501 -400.723995 24.708 -1641.846551 -1652.452708 -1661.342628 -1531.032854 37306 gdb_37307 O1C2C1C1N=CN3C2C13 2.96897 2.368990 1.962250 3.1408 65.77 -0.2445 -0.0056 0.2389 753.7154 0.115653 -416.748196 -416.742622 -416.741678 -416.777846 23.648 -1527.121590 -1536.955911 -1545.252835 -1422.598044 37307 gdb_37308 C1C2C1C1C=CCCC21 3.08206 1.577830 1.289570 0.3766 86.39 -0.2339 0.0284 0.2623 1056.3963 0.186124 -349.940273 -349.933107 -349.932162 -349.971578 30.132 -2080.850592 -2095.019118 -2106.873390 -1938.124925 37308 gdb_37309 C1C2C1C1C=CCOC21 3.15748 1.681200 1.366460 1.1965 79.66 -0.2365 0.0193 0.2559 987.4989 0.161797 -385.860624 -385.853649 -385.852705 -385.891840 28.663 -1894.536895 -1907.047542 -1917.716450 -1764.870318 37309 gdb_37310 C1C2C1C1N=COCC21 2.90380 1.813590 1.538520 2.1541 74.43 -0.2354 0.0259 0.2613 920.7734 0.151029 -401.925265 -401.918446 -401.917502 -401.956460 27.451 -1786.495533 -1798.214891 -1808.290803 -1663.193152 37310 gdb_37311 C1C2C3N=COCC3N12 2.96837 1.852480 1.554880 0.9498 70.61 -0.2308 0.0168 0.2477 892.8507 0.139437 -417.962338 -417.955660 -417.954716 -417.993402 26.567 -1661.155002 -1672.073659 -1681.556575 -1544.147792 37311 gdb_37312 C1C2C3OCC=CC3N12 2.89041 1.816280 1.516030 1.4441 75.55 -0.2372 0.0041 0.2413 926.5183 0.150466 -401.895777 -401.888961 -401.888017 -401.926809 27.761 -1767.991547 -1779.712788 -1789.788700 -1644.586882 37312 gdb_37313 C1CC2C3OC3C2C=C1 3.14819 1.621520 1.313520 1.7793 79.31 -0.2365 0.0255 0.2620 1008.9155 0.161794 -385.863559 -385.856596 -385.855652 -385.894791 28.621 -1896.378634 -1908.896811 -1919.565719 -1766.722097 37313 gdb_37314 C1OC2C3NC3C2C=C1 3.17447 1.703410 1.376410 2.0070 76.52 -0.2267 0.0241 0.2508 967.2289 0.150067 -401.894063 -401.887129 -401.886185 -401.925395 27.978 -1766.915997 -1778.563191 -1788.639103 -1643.699585 37314 gdb_37315 C1OC2C3OC3C2C=C1 3.20204 1.726650 1.388080 2.3974 72.60 -0.2443 0.0163 0.2606 944.6889 0.137281 -421.778064 -421.771222 -421.770277 -421.809380 27.198 -1706.396519 -1717.212891 -1726.695180 -1589.907631 37315 gdb_37316 C1OC=NC2C3NC3C12 3.22780 1.719820 1.404990 3.0686 71.53 -0.2332 0.0306 0.2637 932.6663 0.139743 -417.963536 -417.956896 -417.955951 -417.994674 26.576 -1661.906758 -1672.849260 -1682.331549 -1544.945983 37316 gdb_37317 C1OC=NC2C3OC3C12 3.27300 1.737710 1.413440 2.6839 67.70 -0.2469 0.0217 0.2686 911.3193 0.126931 -437.847268 -437.840730 -437.839786 -437.878339 25.804 -1601.218480 -1611.336435 -1620.226355 -1490.953226 37317 gdb_37318 C1C2C1C1CC1C1CC21 2.21392 2.213470 1.430060 0.4122 83.59 -0.2396 0.0670 0.3065 989.5322 0.186474 -349.921264 -349.914363 -349.913419 -349.951989 30.278 -2068.922273 -2083.257089 -2095.111989 -1925.832651 37318 gdb_37319 C1C2C3CC3N3CC3C12 2.31341 2.235990 1.470520 1.2974 80.55 -0.2138 0.0720 0.2858 955.0373 0.174427 -365.955055 -365.948284 -365.947340 -365.985653 29.473 -1941.522259 -1955.049470 -1966.311374 -1804.730317 37319 gdb_37320 C1C2C1C1NC1C1NC21 2.30708 2.307070 1.483380 2.3836 77.49 -0.2273 0.0581 0.2854 932.4964 0.163697 -382.008781 -382.002196 -382.001252 -382.039346 28.370 -1826.631636 -1839.386384 -1850.055292 -1696.196360 37320 gdb_37321 C1C2C1C1OC1C1NC21 2.36731 2.318030 1.506350 2.9743 73.67 -0.2416 0.0599 0.3015 908.0457 0.150992 -401.894578 -401.888081 -401.887137 -401.925127 27.544 -1767.239164 -1779.160580 -1789.236492 -1643.531412 37321 gdb_37322 C1C2C1C1OC1C1OC21 2.40036 2.353650 1.527920 3.1390 69.86 -0.2667 0.0617 0.3284 884.5330 0.138265 -421.778975 -421.772578 -421.771634 -421.809484 26.723 -1706.968180 -1718.063794 -1727.546710 -1589.972892 37322 gdb_37323 C1C2C1N1CC1C1CN21 2.39228 2.278920 1.510390 1.2907 77.43 -0.2152 0.0767 0.2919 921.8906 0.162350 -381.987604 -381.980951 -381.980007 -382.018102 28.667 -1813.342878 -1826.054955 -1836.723863 -1682.865559 37323 gdb_37324 C1C2C3NC3C3CN3C12 2.35827 2.307460 1.511270 2.1185 77.51 -0.2152 0.0639 0.2791 921.8015 0.163102 -382.002495 -381.995884 -381.994940 -382.033027 28.461 -1822.687114 -1835.425547 -1846.094455 -1692.231131 37324 gdb_37325 C1C2C3OC3C3CN3C12 2.41710 2.322690 1.535340 1.0615 73.80 -0.2262 0.0753 0.3015 897.4668 0.150377 -401.888067 -401.881554 -401.880610 -401.918561 27.640 -1763.153453 -1775.064829 -1785.140741 -1639.411188 37325 gdb_37326 C1C2C3CC3C3OC3C12 2.39137 2.223140 1.490030 1.8415 76.79 -0.2509 0.0701 0.3209 931.9891 0.162478 -385.854925 -385.848289 -385.847345 -385.885531 28.453 -1890.960721 -1903.684093 -1914.353001 -1760.911363 37326 gdb_37327 N1C2C1C1NC1C1NC21 2.33184 2.331030 1.482530 3.3349 74.55 -0.2263 0.0541 0.2804 915.8837 0.151907 -398.041794 -398.035291 -398.034347 -398.072360 27.633 -1698.743419 -1710.660443 -1720.736355 -1574.686145 37327 gdb_37328 N1C2C1C1OC1C1OC21 2.42581 2.382610 1.527710 4.3921 66.81 -0.2514 0.0553 0.3067 867.7196 0.126479 -437.811155 -437.804850 -437.803906 -437.841655 25.949 -1578.557248 -1588.821413 -1597.711333 -1467.933686 37328 gdb_37329 N1C2C3NC3C3OC3C12 2.40745 2.370380 1.533620 3.9189 69.84 -0.2351 0.0545 0.2896 878.3997 0.139817 -417.938337 -417.932022 -417.931078 -417.968760 26.481 -1646.094159 -1657.240601 -1666.723517 -1528.684715 37329 gdb_37330 O1C2C1C1OC1C1OC21 2.44020 2.439730 1.549370 4.4719 62.97 -0.2784 0.0503 0.3287 844.6525 0.113626 -457.693773 -457.687553 -457.686609 -457.724252 25.178 -1517.169925 -1526.598875 -1534.895799 -1413.270750 37330 gdb_37331 C1C2C1C1CC2C2CC12 3.11017 1.794270 1.718670 0.1401 83.37 -0.2498 0.0967 0.3465 920.0119 0.187677 -349.929020 -349.922850 -349.921906 -349.958938 28.375 -2073.789233 -2088.582758 -2100.437658 -1930.193211 37331 gdb_37332 C1C2C1C1CC2C2OC12 3.18509 1.822590 1.758630 1.9059 75.54 -0.2482 0.0893 0.3376 873.8357 0.163506 -385.855017 -385.849053 -385.848109 -385.884854 26.829 -1891.018452 -1904.163510 -1914.832418 -1760.486540 37332 gdb_37333 C1C2C1C1OC2C2CC12 3.30214 1.823550 1.751730 1.5238 75.95 -0.2500 0.0917 0.3417 877.1514 0.163474 -385.857877 -385.851891 -385.850946 -385.887724 26.946 -1892.813128 -1905.944381 -1916.612661 -1762.287490 37333 gdb_37334 C1C2C1C1OC2C2NC12 3.32822 1.841080 1.766710 2.9703 72.43 -0.2311 0.0818 0.3129 854.9365 0.151891 -401.890917 -401.885040 -401.884096 -401.920718 26.191 -1764.941854 -1777.252325 -1787.328237 -1640.764725 37334 gdb_37335 C1C2C1C1OC2C2OC12 3.34700 1.856920 1.783710 3.0211 68.22 -0.2508 0.0812 0.3321 834.4331 0.139124 -421.774184 -421.768397 -421.767453 -421.803961 25.428 -1703.961784 -1715.440179 -1724.923095 -1586.507159 37335 gdb_37336 C1C2C3CC(C4NC34)N12 3.24461 1.847320 1.775130 2.0675 76.45 -0.2229 0.0775 0.3004 865.9828 0.164545 -382.007478 -382.001558 -382.000614 -382.037254 26.704 -1825.813992 -1838.986033 -1849.654941 -1694.883611 37336 gdb_37337 C1C2C3CC(C4OC34)N12 3.26769 1.860050 1.791380 1.3865 72.28 -0.2318 0.0805 0.3123 845.8751 0.151717 -401.891137 -401.885296 -401.884351 -401.920895 25.988 -1765.079906 -1777.412967 -1787.488252 -1640.875794 37337 gdb_37338 C1C2C3OC3C1C1OC21 3.86587 1.693800 1.603860 1.5866 67.88 -0.2613 0.0704 0.3317 860.2268 0.139271 -421.785085 -421.779320 -421.778375 -421.814853 25.330 -1710.802260 -1722.294459 -1731.776748 -1593.341987 37338 gdb_37339 N1C2C1C1NC2C2OC12 3.29133 1.879390 1.802040 4.1199 68.60 -0.2294 0.0701 0.2995 827.5382 0.140109 -417.929208 -417.923416 -417.922472 -417.958975 25.537 -1640.365629 -1651.840259 -1661.323175 -1522.544539 37339 gdb_37340 N1C2C1C1OC2C2NC12 3.36640 1.874080 1.799380 2.9358 69.01 -0.2218 0.0739 0.2956 829.5762 0.140198 -417.930577 -417.924794 -417.923849 -417.960340 25.491 -1641.224689 -1652.704966 -1662.187255 -1523.401089 37340 gdb_37341 N1C2C1C1OC2C2OC12 3.38754 1.891010 1.818270 3.6095 64.85 -0.2364 0.0685 0.3049 808.8818 0.127391 -437.813864 -437.808172 -437.807228 -437.843598 24.740 -1580.257170 -1590.905997 -1599.795917 -1469.152936 37341 gdb_37342 N1C2C3OC3C1C1OC21 4.01659 1.707550 1.617890 2.5744 64.54 -0.2413 0.0673 0.3085 839.2889 0.127683 -437.822105 -437.816432 -437.815488 -437.851835 24.631 -1585.428471 -1596.089222 -1604.979142 -1474.321728 37342 gdb_37343 O1C2C1C1OC2C2OC12 3.40772 1.911720 1.842060 2.0090 60.88 -0.2487 0.0622 0.3109 788.1014 0.114539 -457.695424 -457.689816 -457.688872 -457.725132 24.015 -1518.205942 -1528.018928 -1536.315852 -1413.822958 37343 gdb_37344 C1C2C1C1CC2CC=C1 2.46930 1.928510 1.834410 0.2683 84.77 -0.2341 0.0275 0.2616 924.2392 0.187263 -349.958744 -349.952173 -349.951229 -349.989066 29.173 -2092.441311 -2106.983204 -2118.838104 -1949.098802 37344 gdb_37345 C1C2C1C1CC2OC=N1 2.62545 2.044810 1.968890 2.1920 73.04 -0.2449 0.0239 0.2688 840.1044 0.152189 -401.947972 -401.941871 -401.940926 -401.978011 26.432 -1800.744380 -1812.914289 -1822.989574 -1676.716598 37345 gdb_37346 C1C2C1C1OC2CC=C1 2.58558 1.962520 1.873740 1.4007 77.28 -0.2327 0.0198 0.2525 880.9520 0.163126 -385.881391 -385.875024 -385.874080 -385.911628 27.758 -1907.568374 -1920.460547 -1931.129455 -1777.287466 37346 gdb_37347 C1C2CC=CC1C1OC21 2.97792 1.848630 1.569450 1.8635 77.38 -0.2407 0.0159 0.2566 915.5720 0.163284 -385.894236 -385.887841 -385.886897 -385.924544 27.621 -1915.628727 -1928.503329 -1939.172237 -1785.392372 37347 gdb_37348 C1C2OC=NC1C1NC21 3.15836 1.930140 1.663760 1.8989 69.70 -0.2465 0.0209 0.2673 850.7360 0.141063 -417.997472 -417.991473 -417.990529 -418.027483 25.612 -1683.201904 -1694.546639 -1704.029555 -1565.533926 37348 gdb_37349 C1C2OC=NC1C1OC21 3.16967 1.949650 1.677250 1.0993 65.67 -0.2572 0.0119 0.2691 830.5386 0.128242 -437.879631 -437.873714 -437.872770 -437.909621 24.873 -1621.526554 -1632.034192 -1640.924112 -1510.582963 37349 gdb_37350 C1C=CC2OC1C1NC21 3.14866 1.862820 1.581710 2.9419 74.64 -0.2351 0.0143 0.2495 895.6822 0.151485 -401.929308 -401.922993 -401.922049 -401.959585 27.047 -1789.032552 -1801.068174 -1811.144086 -1665.154117 37350 gdb_37351 C1C=CC2OC1C1OC21 3.15821 1.882230 1.595290 2.7860 70.45 -0.2474 0.0061 0.2536 874.6099 0.138734 -421.812696 -421.806473 -421.805529 -421.842947 26.277 -1728.128411 -1739.333211 -1748.816127 -1610.971225 37351 gdb_37352 C1C2C1C1CC2CCC1 2.42681 1.805780 1.668410 0.1719 86.19 -0.2525 0.0754 0.3279 993.5728 0.211571 -351.158460 -351.151546 -351.150601 -351.189200 30.593 -2217.422278 -2233.526042 -2246.566306 -2060.971107 37352 gdb_37353 C1C2C1C1CC2CCO1 2.53857 1.880280 1.751150 1.4521 79.67 -0.2389 0.0790 0.3179 933.7238 0.187122 -387.080970 -387.074285 -387.073341 -387.111514 29.190 -2032.463373 -2046.933103 -2058.788003 -1889.004148 37353 gdb_37354 C1C2C1C1CC2COC1 2.39463 1.891160 1.867110 1.3956 80.00 -0.2344 0.0799 0.3143 925.4582 0.187239 -387.081515 -387.074791 -387.073847 -387.112105 29.068 -2032.805365 -2047.250623 -2059.105523 -1889.375006 37354 gdb_37355 C1C2C1C1CC2OCO1 2.64822 1.951840 1.835470 1.8148 72.73 -0.2487 0.0814 0.3301 877.2485 0.163225 -423.007601 -423.001240 -423.000296 -423.037915 27.522 -1850.090432 -1862.985742 -1873.654650 -1719.601818 37355 gdb_37356 C1C2C1C1CCCC2O1 2.41417 1.858980 1.775620 1.3412 79.02 -0.2374 0.0764 0.3137 945.0633 0.187178 -387.084727 -387.077795 -387.076851 -387.115701 29.420 -2034.820924 -2049.135660 -2060.990560 -1891.631528 37356 gdb_37357 C1C2C1C1COCC2O1 2.50609 1.925820 1.907810 1.0078 72.68 -0.2321 0.0784 0.3105 881.2034 0.163185 -423.005680 -422.999176 -422.998231 -423.036146 27.645 -1848.884987 -1861.690564 -1872.358844 -1718.491755 37357 gdb_37358 C1C2C1C1OC2CCO1 2.69694 1.917710 1.781070 1.5236 72.18 -0.2464 0.0756 0.3220 889.0461 0.163162 -423.012529 -423.006069 -423.005125 -423.042980 27.661 -1853.182797 -1866.015983 -1876.684891 -1722.780151 37358 gdb_37359 C1C2C3CC(CCO3)N12 2.58863 1.921910 1.791310 1.2046 76.47 -0.2233 0.0819 0.3052 904.1837 0.175386 -403.119162 -403.112630 -403.111686 -403.149575 28.311 -1907.825025 -1921.501584 -1932.763488 -1770.660971 37359 gdb_37360 C1C2C3CC(COC3)N12 2.45182 1.938750 1.889740 1.4028 76.70 -0.2236 0.0826 0.3062 897.3662 0.175524 -403.119172 -403.112575 -403.111631 -403.149674 28.198 -1907.831300 -1921.467071 -1932.728975 -1770.723094 37360 gdb_37361 C1C2CCCC1C1OC21 2.72956 1.794010 1.553250 1.9720 79.15 -0.2510 0.0800 0.3310 963.8365 0.187431 -387.102109 -387.095426 -387.094482 -387.132668 28.985 -2045.728286 -2060.199271 -2072.054171 -1902.278473 37361 gdb_37362 C1C2CCOC1C1NC21 2.82332 1.831900 1.596050 1.9322 76.35 -0.2276 0.0799 0.3075 930.4973 0.176142 -403.134954 -403.128429 -403.127485 -403.165372 28.273 -1917.734647 -1931.415599 -1942.677503 -1780.573730 37362 gdb_37363 C1C2CCOC1C1OC21 2.83603 1.848710 1.606100 1.7366 72.18 -0.2399 0.0830 0.3229 910.2587 0.163328 -423.017933 -423.011481 -423.010537 -423.048341 27.554 -1856.573855 -1869.412062 -1880.080970 -1726.144227 37363 gdb_37364 C1C2COCC1C1OC21 2.88518 1.822640 1.609490 1.2448 72.52 -0.2481 0.0861 0.3342 910.0960 0.163221 -423.018108 -423.011651 -423.010706 -423.048550 27.424 -1856.683669 -1869.518738 -1880.187019 -1726.275376 37364 gdb_37365 C1C2OCOC1C1NC21 2.94925 1.887240 1.657260 2.0825 69.06 -0.2347 0.0740 0.3087 876.1769 0.152274 -439.056988 -439.050751 -439.049807 -439.087202 26.696 -1732.477048 -1744.560989 -1754.636901 -1608.303057 37365 gdb_37366 C1C2OCOC1C1OC21 2.96264 1.905040 1.668540 0.5861 64.95 -0.2457 0.0717 0.3174 856.1768 0.139440 -458.938533 -458.932371 -458.931427 -458.968733 25.979 -1670.416408 -1681.658859 -1691.141775 -1552.971196 37366 gdb_37367 C1CC2OC(C1)C1NC21 2.42031 1.922430 1.843000 1.8994 76.05 -0.2313 0.0670 0.2983 912.0710 0.175760 -403.128937 -403.122229 -403.121285 -403.159635 28.522 -1913.958926 -1927.525043 -1938.786947 -1776.973711 37367 gdb_37368 C1CC2OC(C1)C1OC21 2.43065 1.965820 1.879510 0.4819 72.12 -0.2397 0.0757 0.3154 887.2456 0.163072 -423.012861 -423.006291 -423.005346 -423.043446 27.705 -1853.391130 -1866.155290 -1876.823571 -1723.072571 37368 gdb_37369 C1CC2OC(O1)C1NC21 2.51566 1.992990 1.912660 2.7817 68.84 -0.2282 0.0628 0.2910 859.0853 0.151805 -439.050005 -439.043574 -439.042630 -439.080527 26.919 -1728.095153 -1740.057357 -1750.133269 -1604.114434 37369 gdb_37370 C1CC2OC(O1)C1OC21 2.52458 2.037670 1.951670 1.7644 64.91 -0.2427 0.0651 0.3078 835.0230 0.139051 -458.932886 -458.926577 -458.925633 -458.963312 26.137 -1666.872864 -1678.023072 -1687.505988 -1549.569470 37370 gdb_37371 C1OCC2NC1C1OC21 2.95973 1.843590 1.626900 2.0678 69.45 -0.2200 0.0768 0.2968 887.3388 0.151392 -439.053025 -439.046653 -439.045709 -439.083417 26.857 -1729.990230 -1741.989457 -1752.065369 -1605.927935 37371 gdb_37372 C1OCC2OC1C1NC21 3.03751 1.838320 1.623690 1.8710 69.88 -0.2349 0.0771 0.3120 889.3702 0.151450 -439.054867 -439.048484 -439.047540 -439.085268 26.890 -1731.146101 -1743.138426 -1753.214338 -1607.089455 37372 gdb_37373 C1OCC2OC1C1OC21 3.04924 1.856960 1.636890 1.5523 65.80 -0.2411 0.0891 0.3302 868.4780 0.138657 -458.937681 -458.931388 -458.930444 -458.968053 26.132 -1669.881770 -1681.042018 -1690.524934 -1552.544490 37373 gdb_37374 C1C2C1C1CC3C(C1)C23 2.76812 1.967850 1.776250 0.2064 83.27 -0.2399 0.0858 0.3257 906.7879 0.188180 -349.958622 -349.952412 -349.951467 -349.988605 28.159 -2092.364755 -2107.133179 -2118.987451 -1948.809521 37374 gdb_37375 C1C2C1C1CC3C(O1)C23 2.87881 2.010570 1.824790 1.2423 75.76 -0.2193 0.0843 0.3036 861.2292 0.164073 -385.875923 -385.869961 -385.869017 -385.905766 26.718 -1904.137155 -1917.283468 -1927.952377 -1773.609008 37375 gdb_37376 C1C2C1C1OC3C(O1)C23 3.02478 2.085540 1.886060 1.4361 68.51 -0.2274 0.0832 0.3106 811.7267 0.139700 -421.799195 -421.793458 -421.792514 -421.828912 25.243 -1719.656412 -1731.166182 -1740.649098 -1602.164136 37376 gdb_37377 C1C2C3C4CC(CC34)N12 2.82847 2.018830 1.832470 1.4199 80.15 -0.2139 0.0886 0.3025 875.3044 0.176271 -365.995050 -365.988973 -365.988028 -366.024935 27.329 -1966.619481 -1980.582184 -1991.843460 -1829.380125 37377 gdb_37378 C1C2C3C4NC4C1CN23 2.87842 2.037930 1.833680 1.9211 76.29 -0.2238 0.0699 0.2937 853.9903 0.165084 -382.039387 -382.033438 -382.032494 -382.069214 26.458 -1845.837176 -1858.991020 -1869.659928 -1714.938799 37378 gdb_37379 C1C2C3C4OC4C1CN23 2.89197 2.065390 1.854020 1.1163 72.22 -0.2351 0.0718 0.3069 832.9637 0.152281 -401.923518 -401.917654 -401.916710 -401.953320 25.721 -1785.399274 -1797.717904 -1807.793816 -1661.222773 37379 gdb_37380 C1C2C3CC1C1OC1C23 2.80864 2.038360 1.826400 1.9293 75.79 -0.2542 0.0831 0.3373 858.7379 0.164062 -385.886952 -385.880969 -385.880025 -385.916820 26.566 -1911.057952 -1924.191088 -1934.859996 -1780.545492 37380 gdb_37381 C1C2C3CC4C(C3)C4N12 2.81449 2.025310 1.834830 1.4540 79.97 -0.2095 0.0873 0.2968 875.0619 0.176319 -365.993153 -365.987076 -365.986131 -366.023046 27.278 -1965.429097 -1979.391799 -1990.653076 -1828.194761 37381 gdb_37382 C1C2C3CC4C(O3)C4N12 2.92860 2.068170 1.883230 2.0225 72.58 -0.2185 0.0871 0.3056 830.5177 0.152130 -401.908472 -401.902636 -401.901692 -401.938228 25.859 -1775.957774 -1788.293973 -1798.369885 -1651.752408 37382 gdb_37383 C1C2C3OC1C1NC1C23 2.90686 2.056700 1.858580 1.0824 72.41 -0.2230 0.0720 0.2950 834.2450 0.152671 -401.918949 -401.913135 -401.912191 -401.948696 25.862 -1782.532186 -1794.882190 -1804.958102 -1658.321172 37383 gdb_37384 C1C2C3OC1C1OC1C23 2.91882 2.085440 1.880070 0.9965 68.37 -0.2353 0.0810 0.3163 813.2243 0.139856 -421.803080 -421.797351 -421.796407 -421.832801 25.122 -1722.094284 -1733.609074 -1743.091990 -1604.604519 37384 gdb_37385 C1C2C3OC4C(O3)C4N12 3.07778 2.141630 1.943790 0.9176 65.38 -0.2149 0.0796 0.2945 782.3924 0.127749 -437.830059 -437.824451 -437.823507 -437.859692 24.364 -1590.419678 -1601.121216 -1610.011136 -1479.252066 37385 gdb_37386 N1C2C1C1OC3C(O1)C23 3.05576 2.116270 1.902600 2.1453 65.21 -0.2295 0.0685 0.2979 790.2116 0.128167 -437.835351 -437.829746 -437.828802 -437.864998 24.425 -1593.740456 -1604.443877 -1613.333797 -1482.581629 37386 gdb_37387 O1C2C1C1OC3C(O1)C23 3.06982 2.144610 1.922190 2.0476 61.20 -0.2409 0.0758 0.3167 769.9559 0.115366 -457.718506 -457.712993 -457.712049 -457.748121 23.665 -1532.690105 -1542.562704 -1550.859628 -1428.248762 37387 gdb_37388 C1C2C1C1CC3C2CC13 2.71523 2.098020 1.690060 0.1725 84.17 -0.2449 0.0857 0.3306 910.7166 0.187396 -349.908517 -349.902298 -349.901354 -349.938530 28.200 -2060.923416 -2075.686193 -2087.541093 -1917.387007 37388 gdb_37389 C1C2C1C1OC3C2CC13 2.78331 2.151900 1.726570 1.4835 76.33 -0.2287 0.0766 0.3053 866.6139 0.163334 -385.832459 -385.826455 -385.825511 -385.862374 26.784 -1876.863104 -1889.983062 -1900.651970 -1746.380137 37389 gdb_37390 C1C2C1C1OC3C2OC13 2.92497 2.204280 1.788890 0.2928 69.09 -0.2405 0.0578 0.2983 816.9167 0.139101 -421.760660 -421.754918 -421.753974 -421.790390 25.258 -1695.475352 -1706.981985 -1716.464901 -1577.991235 37390 gdb_37391 C1C2C1N1CC3C1CN23 2.86227 2.248930 1.804800 0.2108 77.57 -0.1901 0.0845 0.2746 842.6953 0.163493 -381.957472 -381.951503 -381.950559 -381.987287 26.724 -1794.434777 -1807.576070 -1818.244978 -1663.528869 37391 gdb_37392 C1C2C3CC4C(CN34)N12 2.83528 2.201950 1.774230 1.3481 77.27 -0.2151 0.0715 0.2866 851.9571 0.163795 -381.978761 -381.972775 -381.971831 -382.008622 26.594 -1807.793816 -1820.924441 -1831.593349 -1676.916774 37392 gdb_37393 C1C2C3CC4C3CC4N12 2.74383 2.175250 1.736630 1.2963 81.02 -0.2137 0.0861 0.2999 879.8796 0.175436 -365.945077 -365.938967 -365.938023 -365.975021 27.412 -1935.260974 -1949.202969 -1960.464873 -1798.058641 37393 gdb_37394 C1C2C3NC3C3CN2C13 2.83221 2.180930 1.766480 2.1026 77.02 -0.2117 0.0705 0.2821 853.0522 0.164285 -381.987648 -381.981714 -381.980770 -382.017453 26.534 -1813.370488 -1826.533744 -1837.202652 -1682.458306 37394 gdb_37395 C1C2C3NC3C3OC2C13 2.81674 2.201610 1.765470 0.9588 72.89 -0.2317 0.0690 0.3007 837.9822 0.151950 -401.876236 -401.870405 -401.869461 -401.906011 25.893 -1755.729394 -1768.068731 -1778.144643 -1631.535950 37395 gdb_37396 C1C2C3OC3C3CC2C13 2.76274 2.177370 1.751680 1.8586 76.59 -0.2555 0.0806 0.3361 859.3996 0.163182 -385.838847 -385.832876 -385.831931 -385.868702 26.611 -1880.871631 -1894.012297 -1904.680578 -1750.351014 37396 gdb_37397 C1C2C3OC3C3CN2C13 2.84682 2.212350 1.790500 1.1635 72.88 -0.2211 0.0627 0.2838 831.2613 0.151525 -401.872208 -401.866365 -401.865421 -401.901978 25.779 -1753.201788 -1765.533595 -1775.609507 -1629.005206 37397 gdb_37398 C1C2C3OC3C3OC2C13 2.83322 2.230660 1.788910 1.0446 68.85 -0.2444 0.0604 0.3048 816.5682 0.139166 -421.760277 -421.754538 -421.753593 -421.790019 25.139 -1695.235016 -1706.743531 -1716.225820 -1577.758429 37398 gdb_37399 C1C2C3OC4C3CC4N12 2.88597 2.227110 1.800400 1.1736 73.54 -0.2077 0.0633 0.2710 829.9634 0.151252 -401.873904 -401.868052 -401.867108 -401.903667 25.894 -1754.266043 -1766.592202 -1776.668114 -1630.065069 37399 gdb_37400 N1C2C1C1NC3C2NC13 2.87283 2.194690 1.775250 2.9157 73.06 -0.2157 0.0636 0.2793 830.8040 0.153615 -398.041662 -398.035895 -398.034951 -398.071370 25.725 -1698.660588 -1711.039458 -1721.115370 -1574.064911 37400 gdb_37401 N1C2C1C1OC3C2NC13 2.89909 2.225320 1.794530 1.8747 69.07 -0.2252 0.0592 0.2844 811.5429 0.140778 -417.921466 -417.915789 -417.914845 -417.951141 25.039 -1635.507455 -1647.054248 -1656.537164 -1517.628634 37401 gdb_37402 N1C2C1C1OC3C2OC13 2.93636 2.243500 1.801210 1.5337 65.75 -0.2386 0.0504 0.2890 796.2969 0.127425 -437.793936 -437.788292 -437.787348 -437.823630 24.508 -1567.752170 -1578.431119 -1587.321039 -1456.622837 37402 gdb_37403 N1C2C3OC3C3NC2C13 2.88597 2.220590 1.793210 1.7908 69.05 -0.2266 0.0542 0.2807 810.8969 0.140777 -417.924471 -417.918787 -417.917843 -417.954151 25.008 -1637.393119 -1648.935520 -1658.418436 -1519.517436 37403 gdb_37404 N1C2C3OC3C3OC2C13 2.91248 2.252420 1.813820 0.4409 65.10 -0.2352 0.0494 0.2846 791.5874 0.127921 -437.803628 -437.798032 -437.797088 -437.833278 24.328 -1573.833988 -1584.543056 -1593.432976 -1462.677043 37404 gdb_37405 O1C2C1C1OC3C2OC13 2.95245 2.273530 1.822650 1.6671 61.72 -0.2507 0.0408 0.2914 775.6983 0.114647 -457.676463 -457.670918 -457.669974 -457.706118 23.726 -1506.307744 -1516.160263 -1524.457187 -1401.891502 37405 gdb_37406 C1C2C1C1CC3CC1C23 3.40183 1.754940 1.659870 0.1973 83.95 -0.2505 0.0880 0.3385 925.0487 0.187954 -349.925833 -349.919798 -349.918854 -349.955728 27.666 -2071.789362 -2086.667600 -2098.522500 -1928.178907 37406 gdb_37407 C1C2C1C1CC3OC1C23 3.50694 1.772810 1.664510 1.7187 76.12 -0.2373 0.0828 0.3201 885.6859 0.163682 -385.846905 -385.841032 -385.840088 -385.876738 26.433 -1885.928099 -1899.130261 -1909.799169 -1755.393677 37407 gdb_37408 C1C2C1C1OC3CC1C23 3.59370 1.816800 1.730150 1.5752 76.94 -0.2365 0.0844 0.3209 872.1876 0.163484 -385.853116 -385.847279 -385.846335 -385.882849 26.387 -1889.825557 -1903.050309 -1913.719217 -1759.228384 37408 gdb_37409 C1C2C3C4CC(C3O4)N12 3.60075 1.816260 1.694900 1.5541 72.79 -0.2287 0.0853 0.3141 856.6364 0.151869 -401.882723 -401.876962 -401.876018 -401.912494 25.586 -1759.800045 -1772.183307 -1782.259219 -1635.604091 37409 gdb_37410 C1C2C3CC4OC3C4N12 3.53617 1.831150 1.719820 1.6447 72.71 -0.2283 0.0781 0.3065 852.8265 0.152039 -401.884210 -401.878489 -401.877545 -401.913930 25.474 -1760.733151 -1773.141514 -1783.217426 -1636.505194 37410 gdb_37411 C1C2C3OC4CC3C4N12 3.63480 1.867750 1.782500 1.0560 73.40 -0.2138 0.0827 0.2966 841.1260 0.151712 -401.890397 -401.884684 -401.883740 -401.920055 25.486 -1764.615549 -1777.028932 -1787.104844 -1640.348687 37411 gdb_37412 C1C2CC3C4OC4C2C13 3.51913 1.796040 1.656160 1.8859 76.29 -0.2537 0.0919 0.3456 882.6173 0.163910 -385.864132 -385.858322 -385.857378 -385.893892 26.040 -1896.738196 -1909.979891 -1920.648799 -1766.157966 37412 gdb_37413 C1C2CC3C4OC4C2N13 3.61094 1.839080 1.701020 3.1765 72.93 -0.2256 0.0792 0.3048 854.0918 0.151981 -401.890554 -401.884858 -401.883913 -401.920239 25.265 -1764.714068 -1777.138118 -1787.213403 -1640.464148 37413 gdb_37414 C1C2OC3C2C2NC2C13 3.55436 1.809610 1.700920 2.6168 72.81 -0.2348 0.0678 0.3026 856.4512 0.152227 -401.890273 -401.884559 -401.883615 -401.919991 25.574 -1764.537738 -1776.950493 -1787.026405 -1640.308526 37414 gdb_37415 C1C2OC3C2C2OC2C13 3.57525 1.833690 1.722950 1.4052 68.73 -0.2470 0.0710 0.3179 833.7385 0.139483 -421.774230 -421.768615 -421.767671 -421.803906 24.793 -1703.990649 -1715.576976 -1725.059892 -1586.472646 37415 gdb_37416 C1C2OC3C4NC4C2C13 3.66944 1.822380 1.683730 1.0725 73.21 -0.2343 0.0804 0.3146 858.8517 0.152291 -401.899999 -401.894276 -401.893332 -401.929689 25.549 -1770.640890 -1783.047998 -1793.123910 -1646.394108 37416 gdb_37417 C1C2OC3C4OC4C2C13 3.68662 1.837260 1.695900 1.2835 69.10 -0.2459 0.0809 0.3268 838.5056 0.139508 -421.783005 -421.777376 -421.776432 -421.812668 24.784 -1709.497041 -1721.074582 -1730.557498 -1591.970880 37417 gdb_37418 C1C2C1C1CC3CC2C13 2.78006 1.990080 1.648460 0.3049 83.18 -0.2521 0.0728 0.3248 924.7071 0.186859 -349.921541 -349.915200 -349.914256 -349.951710 28.479 -2069.096093 -2083.782314 -2095.637214 -1925.657576 37418 gdb_37419 C1C2C1C1OC3CC2C13 2.88777 2.073150 1.733640 1.7794 76.26 -0.2401 0.0683 0.3085 868.0185 0.162955 -385.849577 -385.843512 -385.842568 -385.879576 26.818 -1887.604803 -1900.686483 -1911.355391 -1757.174547 37419 gdb_37420 C1C2C1N1CC3OC2C13 2.97728 2.149440 1.789380 0.6666 73.15 -0.2172 0.0673 0.2845 833.5307 0.151178 -401.883236 -401.877329 -401.876384 -401.913105 25.909 -1760.121957 -1772.413603 -1782.488888 -1635.987499 37420 gdb_37421 C1C2C3CC4CC(C34)N12 2.83978 2.040200 1.689090 1.5383 79.71 -0.2176 0.0746 0.2922 893.9901 0.175113 -365.958803 -365.952582 -365.951637 -365.988893 27.615 -1943.874162 -1957.746504 -1969.007780 -1806.763446 37421 gdb_37422 C1C2C3OC4CC(C34)N12 2.94527 2.127040 1.777860 1.2505 72.88 -0.2250 0.0621 0.2871 838.0568 0.151141 -401.885631 -401.879689 -401.878745 -401.915543 25.952 -1761.624841 -1773.894524 -1783.970436 -1637.517366 37422 gdb_37423 C1C2CC3C4NC4C1N23 2.86255 2.122220 1.730930 1.8852 76.34 -0.2066 0.0667 0.2733 864.6761 0.164018 -382.008896 -382.002803 -382.001859 -382.038949 26.674 -1826.703799 -1839.767282 -1850.436190 -1695.947239 37423 gdb_37424 C1C2CC3C4OC4C1C23 2.80194 2.119330 1.728270 1.7514 76.10 -0.2520 0.0748 0.3269 867.5816 0.162710 -385.851442 -385.845308 -385.844364 -385.881535 26.855 -1888.775107 -1901.813489 -1912.482397 -1758.403837 37424 gdb_37425 C1C2CC3C4OC4C1N23 2.87186 2.177940 1.762170 0.2872 72.47 -0.2137 0.0707 0.2844 840.1063 0.151239 -401.893010 -401.887003 -401.886059 -401.923036 25.897 -1766.255230 -1778.484125 -1788.560037 -1642.219291 37425 gdb_37426 C1C2OC3C4NC4C1C23 2.90308 2.124350 1.756640 2.8049 73.10 -0.2331 0.0592 0.2924 844.3422 0.151338 -401.887028 -401.881064 -401.880119 -401.916995 26.045 -1762.501471 -1774.757349 -1784.832634 -1638.428509 37426 gdb_37427 C1C2OC3C4OC4C1C23 2.91520 2.176930 1.786470 3.0623 69.09 -0.2443 0.0520 0.2963 820.3914 0.138612 -421.770790 -421.764912 -421.763968 -421.800730 25.253 -1701.832018 -1713.253310 -1722.736226 -1584.479678 37427 gdb_37428 C1C2C1C1CC=CCC21 3.04616 1.584250 1.274360 0.4138 85.55 -0.2329 0.0316 0.2646 1059.0132 0.186159 -349.936619 -349.929377 -349.928433 -349.968357 30.105 -2078.557674 -2092.678509 -2104.533409 -1936.103718 37428 gdb_37429 C1C2C1C1OC=NCC21 2.97731 1.775530 1.458760 2.4409 74.22 -0.2391 0.0352 0.2743 939.4036 0.150961 -401.927016 -401.920102 -401.919157 -401.958715 27.438 -1787.594301 -1799.254046 -1809.329330 -1664.608185 37429 gdb_37430 C1C2C3OC=NCC3N12 3.00738 1.833300 1.504150 1.3376 70.45 -0.2457 0.0244 0.2701 903.9117 0.139379 -417.963605 -417.956930 -417.955986 -417.994767 26.541 -1661.950056 -1672.870596 -1682.353512 -1545.004342 37430 gdb_37431 C1C=CCC2C3OC3C12 3.17806 1.620930 1.299520 1.6790 78.37 -0.2328 0.0278 0.2605 1008.2115 0.161731 -385.861411 -385.854361 -385.853417 -385.892906 28.682 -1895.030744 -1907.494328 -1918.163236 -1765.539242 37431 gdb_37432 C1N=COC2C3NC3C12 3.08462 1.781890 1.447350 3.7700 71.23 -0.2316 0.0403 0.2719 922.1971 0.139479 -417.963805 -417.957068 -417.956124 -417.995241 26.656 -1662.075558 -1672.957192 -1682.440108 -1545.301781 37432 gdb_37433 C1N=COC2C3OC3C12 3.11735 1.803930 1.457070 3.2732 67.44 -0.2456 0.0320 0.2776 901.2484 0.126607 -437.846818 -437.840132 -437.839187 -437.878398 25.900 -1600.936101 -1610.961185 -1619.850478 -1490.990249 37433 gdb_37434 C1C2C1C1CCC2C=C1 2.51252 1.910900 1.883280 0.2915 84.33 -0.2399 0.0251 0.2650 918.2875 0.187585 -349.961745 -349.955169 -349.954225 -349.992049 29.180 -2094.324465 -2108.863221 -2120.718121 -1950.970662 37434 gdb_37435 C1C2C1C1OCC2C=C1 2.61551 1.957120 1.940930 1.3900 77.36 -0.2337 0.0116 0.2453 869.4352 0.163229 -385.878533 -385.872174 -385.871230 -385.908691 27.817 -1905.774953 -1918.672146 -1929.341054 -1775.444472 37435 gdb_37436 C1C2C3OCC(C=C3)N12 2.66461 2.036850 2.018190 0.5390 73.97 -0.2201 0.0028 0.2229 834.4353 0.151481 -401.911100 -401.904970 -401.904026 -401.941039 26.823 -1777.606868 -1789.758579 -1799.834491 -1653.516335 37436 gdb_37437 C1CC2C=CC1C1OC21 2.52966 1.995150 1.967040 1.6152 76.31 -0.2380 0.0131 0.2511 864.9608 0.163657 -385.886462 -385.880181 -385.879237 -385.916551 27.538 -1910.750472 -1923.696610 -1934.365518 -1780.376692 37437 gdb_37438 C1OC2C=CC1C1NC21 2.64788 2.015500 1.989160 2.6974 73.76 -0.2319 0.0088 0.2407 839.8467 0.151854 -401.915950 -401.909808 -401.908864 -401.945920 26.891 -1780.650286 -1792.794468 -1802.870380 -1656.579207 37438 gdb_37439 C1OC2C=CC1C1OC21 2.66117 2.041600 2.011740 2.6608 69.63 -0.2421 -0.0015 0.2406 819.5578 0.139077 -421.799534 -421.793461 -421.792517 -421.829498 26.164 -1719.869137 -1731.168064 -1740.650980 -1602.531857 37439 gdb_37440 C1C2C1C1CCC2CC1 2.34063 1.834110 1.814750 0.1388 86.22 -0.2512 0.0785 0.3298 974.1549 0.211807 -351.170814 -351.163894 -351.162950 -351.201488 30.509 -2225.174524 -2241.274523 -2254.315415 -2068.681937 37440 gdb_37441 C1C2C1C1CCC2CO1 2.47168 1.889820 1.858640 1.5211 79.60 -0.2373 0.0793 0.3166 923.0226 0.187451 -387.092596 -387.085869 -387.084924 -387.123176 29.098 -2039.758793 -2054.202167 -2066.056440 -1896.322158 37441 gdb_37442 C1C2C1C1COC2CO1 2.57091 1.945120 1.902250 1.1184 72.74 -0.2429 0.0819 0.3248 874.2365 0.163321 -423.010336 -423.003870 -423.002926 -423.040722 27.610 -1851.806669 -1864.636091 -1875.304999 -1721.363236 37442 gdb_37443 C1C2C1C1OCC2CO1 2.57174 1.939790 1.924830 2.2137 72.45 -0.2466 0.0812 0.3278 872.3845 0.163628 -423.017296 -423.010890 -423.009945 -423.047653 27.396 -1856.174132 -1869.041204 -1879.709485 -1725.712501 37443 gdb_37444 C1C2C3CCC(CO3)N12 2.47439 1.935630 1.917060 1.8033 76.27 -0.2270 0.0814 0.3084 893.7106 0.175769 -403.127086 -403.120543 -403.119599 -403.157487 28.228 -1912.797407 -1926.467063 -1937.728967 -1775.625822 37444 gdb_37445 C1C2C3OCC(CO3)N12 2.60860 2.002140 1.970260 1.2587 69.37 -0.2313 0.0893 0.3206 843.1953 0.151713 -439.052861 -439.046594 -439.045650 -439.083103 26.569 -1729.887318 -1741.952434 -1752.028346 -1605.730898 37445 gdb_37446 C1CC2CCC1C1OC21 2.37612 1.897950 1.862970 1.7858 78.75 -0.2577 0.0793 0.3370 926.1450 0.187557 -387.099468 -387.092676 -387.091731 -387.130198 29.020 -2044.071034 -2058.473621 -2070.327894 -1900.728526 37446 gdb_37447 C1CC2OCC1C1NC21 2.46186 1.917240 1.902950 1.6300 76.05 -0.2357 0.0716 0.3073 896.9609 0.176081 -403.134148 -403.127541 -403.126596 -403.164667 28.321 -1917.228875 -1930.858371 -1942.119647 -1780.131336 37447 gdb_37448 C1CC2OCC1C1OC21 2.47337 1.940780 1.924210 0.9833 72.02 -0.2432 0.0836 0.3268 876.3482 0.163299 -423.017760 -423.011221 -423.010276 -423.048283 27.578 -1856.465296 -1869.248910 -1879.917190 -1726.107832 37448 gdb_37449 C1NC2COC1C1NC21 2.53943 1.953600 1.917770 2.4125 72.56 -0.2159 0.0705 0.2863 869.8392 0.164822 -419.172066 -419.165567 -419.164622 -419.202506 27.680 -1792.418590 -1805.226676 -1815.894957 -1661.648852 37449 gdb_37450 C1OC2COC1C1NC21 2.58700 1.976860 1.930660 2.2673 69.48 -0.2421 0.0670 0.3091 850.7663 0.151745 -439.048662 -439.042305 -439.041361 -439.078999 26.847 -1727.252408 -1739.261048 -1749.336960 -1603.155601 37450 gdb_37451 C1OC2COC1C1OC21 2.59836 1.999580 1.952570 1.4850 65.47 -0.2509 0.0735 0.3244 830.6647 0.138923 -458.931348 -458.925055 -458.924111 -458.961692 26.118 -1665.907756 -1677.068003 -1686.550919 -1548.552905 37451 gdb_37452 C1OC2OCC1C1NC21 2.59246 1.966270 1.952920 2.9237 69.16 -0.2396 0.0677 0.3072 849.2110 0.152040 -439.056393 -439.050092 -439.049147 -439.086702 26.657 -1732.103680 -1744.147460 -1754.222745 -1607.989302 37452 gdb_37453 C1OC2OCC1C1OC21 2.60407 1.989030 1.974490 2.4002 65.11 -0.2555 0.0810 0.3365 829.1214 0.139203 -458.939391 -458.933151 -458.932207 -458.969711 25.940 -1670.954811 -1682.148316 -1691.631232 -1553.584900 37453 gdb_37454 C1C2C1C1CCC3C2C13 2.65699 1.989810 1.696150 0.3024 82.92 -0.2344 0.0751 0.3096 925.1700 0.187485 -349.937648 -349.931211 -349.930267 -349.967964 28.593 -2079.203381 -2093.829361 -2105.684261 -1935.857107 37454 gdb_37455 C1C2C1C1COC3C2C13 2.76367 2.084680 1.792330 1.5925 75.88 -0.2221 0.0773 0.2994 864.2318 0.163372 -385.860087 -385.853963 -385.853019 -385.890146 26.931 -1894.199922 -1907.244580 -1917.913488 -1763.807317 37455 gdb_37456 C1C2C1C1OCC3C2C13 2.78205 2.067820 1.735450 1.5937 76.07 -0.2338 0.0707 0.3045 874.7344 0.163195 -385.859233 -385.852995 -385.852051 -385.889479 27.093 -1893.664030 -1906.637151 -1917.306059 -1763.388769 37456 gdb_37457 C1C2C1N1C3COC2C13 2.82000 2.137470 1.799840 0.2806 72.81 -0.2305 0.0699 0.3004 842.0686 0.151082 -401.893031 -401.886916 -401.885972 -401.923161 26.332 -1766.268408 -1778.429532 -1788.505444 -1642.297730 37457 gdb_37458 C1C2C3C4OCC(C34)N12 2.82065 2.156630 1.828930 1.2713 72.62 -0.2223 0.0786 0.3009 833.9500 0.151679 -401.898689 -401.892726 -401.891782 -401.928614 25.993 -1769.818853 -1782.075359 -1792.151271 -1645.719536 37458 gdb_37459 C1C2C3COC4C3C4N12 2.84095 2.104890 1.832530 1.7776 72.49 -0.2159 0.0764 0.2922 837.3048 0.151584 -401.895694 -401.889691 -401.888747 -401.925690 26.021 -1767.939464 -1780.170869 -1790.246781 -1643.884700 37459 gdb_37460 C1C2C3OCC4C3C4N12 2.85842 2.089490 1.773410 1.2090 72.77 -0.2243 0.0664 0.2906 847.5684 0.151334 -401.894882 -401.888746 -401.887802 -401.925098 26.211 -1767.429927 -1779.577873 -1789.653785 -1643.513214 37460 gdb_37461 C1CC2C3NC3C3C1N23 2.74752 2.103620 1.786110 1.9173 75.98 -0.2155 0.0663 0.2818 865.3199 0.164488 -382.026872 -382.020712 -382.019767 -382.056997 26.821 -1837.983901 -1851.005340 -1861.673621 -1707.272521 37461 gdb_37462 C1CC2C3OC3C3C1C23 2.67729 2.124100 1.796120 1.7918 75.71 -0.2457 0.0738 0.3196 865.3933 0.163375 -385.869148 -385.862980 -385.862035 -385.899274 26.920 -1899.885781 -1912.902828 -1923.571109 -1769.535219 37462 gdb_37463 C1CC2C3OC3C3C1N23 2.76201 2.154180 1.823920 0.3584 72.07 -0.2234 0.0606 0.2839 840.2410 0.151705 -401.911779 -401.905713 -401.904768 -401.941863 26.045 -1778.032946 -1790.224819 -1800.300103 -1654.033403 37463 gdb_37464 C1CN2C3C4NC4C1C23 2.72909 2.119900 1.800030 2.6103 76.25 -0.2091 0.0664 0.2755 861.3980 0.164156 -382.018702 -382.012562 -382.011617 -382.048778 26.889 -1832.857153 -1845.891142 -1856.559423 -1702.115025 37464 gdb_37465 C1CN2C3C4OC4C1C23 2.74086 2.171670 1.837150 2.0050 72.25 -0.2225 0.0588 0.2813 836.6657 0.151381 -401.903666 -401.897609 -401.896665 -401.933715 26.128 -1772.941966 -1785.139486 -1795.215398 -1648.920460 37465 gdb_37466 C1OC2C3C4OC4C1C23 2.82529 2.161360 1.834150 3.0197 68.84 -0.2246 0.0665 0.2911 819.8570 0.138885 -421.783444 -421.777471 -421.776527 -421.813486 25.485 -1709.772517 -1721.134195 -1730.617111 -1592.484183 37466 gdb_37467 C1OC2C3NC3C3C1C23 2.77714 2.144280 1.797180 2.4774 72.74 -0.2200 0.0637 0.2837 843.1381 0.151958 -401.901154 -401.895152 -401.894208 -401.931157 26.122 -1771.365663 -1783.597696 -1793.673608 -1647.315291 37467 gdb_37468 C1OC2C3OC3C3C1C23 2.79008 2.197360 1.834450 2.7650 68.70 -0.2353 0.0580 0.2932 818.4082 0.139249 -421.785850 -421.779944 -421.779000 -421.815810 25.332 -1711.282304 -1722.686025 -1732.168941 -1593.942513 37468 gdb_37469 C1C2C1C1CCCCC21 2.73817 1.566890 1.295070 0.2316 87.47 -0.2439 0.0800 0.3239 1098.9086 0.210022 -351.142085 -351.134565 -351.133621 -351.173778 31.633 -2207.146818 -2222.870311 -2235.911203 -2051.293663 37469 gdb_37470 C1C2C1C1COCCC21 2.81270 1.657350 1.387650 1.4153 80.63 -0.2352 0.0814 0.3166 1022.3722 0.186357 -387.061871 -387.054694 -387.053750 -387.093265 29.829 -2020.478579 -2034.639574 -2046.494474 -1877.552736 37470 gdb_37471 C1C2C1C1OCCCC21 2.84719 1.649680 1.359440 1.2986 80.91 -0.2320 0.0832 0.3152 1033.2505 0.185891 -387.065187 -387.057878 -387.056933 -387.096783 30.122 -2022.559398 -2036.637563 -2048.491835 -1879.760313 37471 gdb_37472 C1C2C1C1OCCOC21 2.94048 1.722930 1.411450 0.3472 74.08 -0.2306 0.0834 0.3140 974.1185 0.161924 -422.984686 -422.977647 -422.976703 -423.016092 28.553 -1835.711064 -1848.180922 -1858.849830 -1705.907689 37472 gdb_37473 C1C2C1C1OCOCC21 2.92848 1.733390 1.446590 1.9203 73.60 -0.2418 0.0831 0.3249 962.5010 0.162318 -422.990671 -422.983727 -422.982783 -423.021973 28.235 -1839.466705 -1851.996177 -1862.665085 -1709.598070 37473 gdb_37474 C1C2C3CCOCC3N12 2.86458 1.701750 1.416110 2.0341 76.85 -0.2286 0.0781 0.3067 989.0136 0.174705 -403.100845 -403.093810 -403.092866 -403.132084 28.973 -1896.330943 -1909.691865 -1920.953769 -1759.685211 37474 gdb_37475 C1C2C3OCCCC3N12 2.90171 1.687650 1.382870 1.4649 77.04 -0.2245 0.0790 0.3035 1000.9661 0.174224 -403.102151 -403.094968 -403.094024 -403.133622 29.300 -1897.150470 -1910.418520 -1921.680424 -1760.650319 37475 gdb_37476 C1C2C3OCOCC3N12 2.97756 1.779540 1.476160 1.3305 69.86 -0.2363 0.0737 0.3100 930.1207 0.150688 -439.027857 -439.021070 -439.020126 -439.058964 27.371 -1714.197083 -1725.935894 -1736.011806 -1590.583458 37476 gdb_37477 C1CC2C3NC3C2CO1 3.28709 1.506740 1.250380 2.6255 77.48 -0.2245 0.0771 0.3016 1046.5702 0.174583 -403.098294 -403.091056 -403.090112 -403.129962 29.360 -1894.730168 -1907.963705 -1919.225609 -1758.353637 37477 gdb_37478 C1CC2C3OC3C2CO1 2.89740 1.682310 1.395270 2.0971 73.30 -0.2387 0.0783 0.3170 979.0538 0.162035 -422.984470 -422.977438 -422.976494 -423.015903 28.412 -1835.575522 -1848.049773 -1858.718681 -1705.789090 37478 gdb_37479 C1CCC2C3OC3C2C1 2.75103 1.655600 1.359500 1.6813 80.40 -0.2478 0.0836 0.3315 1034.9831 0.185731 -387.068452 -387.061122 -387.060178 -387.100115 30.093 -2024.608215 -2038.673202 -2050.528102 -1881.851173 37479 gdb_37480 C1COC2C3NC3C2C1 2.82491 1.698720 1.395450 1.9767 77.35 -0.2214 0.0755 0.2969 1000.2238 0.174662 -403.104292 -403.097156 -403.096212 -403.135704 29.323 -1898.493967 -1911.791510 -1923.053414 -1761.956793 37480 gdb_37481 C1COC2C3NC3C2N1 2.90516 1.736040 1.422280 1.9264 73.83 -0.2016 0.0738 0.2755 967.6852 0.163494 -419.143047 -419.136058 -419.135113 -419.174338 28.551 -1774.208906 -1786.709513 -1797.377794 -1643.973179 37481 gdb_37482 C1COC2C3NC3C2O1 2.89980 1.791380 1.462910 1.6510 70.73 -0.2253 0.0734 0.2987 939.4152 0.150286 -439.020485 -439.013556 -439.012611 -439.051775 27.851 -1709.571087 -1721.220791 -1731.296076 -1586.072296 37482 gdb_37483 C1COC2C3OC3C2C1 2.84105 1.729660 1.414410 1.6864 73.38 -0.2332 0.0833 0.3166 975.1331 0.161825 -422.988405 -422.981354 -422.980410 -423.019814 28.563 -1838.044770 -1850.507098 -1861.176006 -1708.243278 37483 gdb_37484 C1COC2C3OC3C2O1 2.91724 1.825620 1.484020 1.5010 66.78 -0.2351 0.0783 0.3133 914.7001 0.137429 -458.903776 -458.896927 -458.895982 -458.935072 27.091 -1648.606078 -1659.417430 -1668.899719 -1531.848615 37484 gdb_37485 C1OCC2C3NC3C2O1 2.97448 1.745880 1.445070 3.0598 70.58 -0.2260 0.0743 0.3003 945.6219 0.150514 -439.023378 -439.016462 -439.015518 -439.054803 27.573 -1711.386470 -1723.044333 -1733.120245 -1587.972393 37485 gdb_37486 C1OCC2C3OC3C2O1 2.99102 1.780560 1.467760 3.2686 66.68 -0.2470 0.0769 0.3239 920.4018 0.137728 -458.907378 -458.900555 -458.899611 -458.938795 26.784 -1650.866365 -1661.694033 -1671.176949 -1534.184831 37486 gdb_37487 C1C2C3C4CC=C(C13)C24 3.79255 1.908950 1.639220 1.0862 85.30 -0.1949 -0.0240 0.1710 874.1156 0.162407 -348.655635 -348.649757 -348.648812 -348.685298 26.616 -1902.580305 -1915.779957 -1926.448237 -1772.195230 37487 gdb_37488 C1C2C3C1C1=CCN3C21 3.82148 1.992990 1.685050 0.9379 81.56 -0.2004 -0.0360 0.1643 841.1612 0.150469 -364.688768 -364.682889 -364.681945 -364.718423 26.204 -1774.767389 -1787.077234 -1797.153146 -1650.754668 37488 gdb_37489 C1C2C3C4CC=C2C4N13 3.87705 1.952230 1.667640 1.4359 81.22 -0.2046 -0.0325 0.1720 847.2090 0.150726 -364.689297 -364.683520 -364.682576 -364.718911 25.802 -1775.099342 -1787.473192 -1797.549104 -1651.060893 37489 gdb_37490 C1C2C3C4CC=C3C1N24 3.87639 1.959390 1.685850 0.6477 82.00 -0.2042 -0.0362 0.1681 844.1720 0.150656 -364.689059 -364.683210 -364.682266 -364.718711 26.024 -1774.949995 -1787.278664 -1797.354576 -1650.935391 37490 gdb_37491 C1C=C2C3OC4C3C1C24 3.91063 1.934620 1.666890 2.1808 76.89 -0.2072 -0.0359 0.1712 830.0120 0.138308 -384.576225 -384.570605 -384.569661 -384.605755 25.108 -1716.416583 -1728.000399 -1737.483315 -1599.062987 37491 gdb_37492 C1C=C2C3OC4C3N1C24 3.94788 2.022060 1.717690 1.6452 73.22 -0.2124 -0.0494 0.1630 796.5542 0.126353 -400.608338 -400.602755 -400.601811 -400.637829 24.615 -1587.963608 -1598.681461 -1607.571381 -1476.962913 37492 gdb_37493 C1C2C3C1C1C=C3CC21 3.34867 2.166990 1.911630 1.2259 83.30 -0.1873 -0.0664 0.1208 813.2654 0.162602 -348.627009 -348.621268 -348.620324 -348.656463 26.359 -1884.617232 -1897.902853 -1908.571761 -1754.101008 37493 gdb_37494 C1C2C3C1C1N=C3OC21 3.43521 2.282620 1.881050 3.9458 70.15 -0.2005 -0.0499 0.1506 762.2968 0.125023 -400.599515 -400.593736 -400.592792 -400.629070 25.525 -1582.427096 -1593.021958 -1601.911878 -1471.466562 37494 gdb_37495 C1C2C3C1N1CC3=CC21 3.40344 2.248340 1.957970 0.6611 79.62 -0.1912 -0.0812 0.1100 784.5128 0.150477 -364.655212 -364.649318 -364.648374 -364.684831 26.191 -1753.710697 -1766.011129 -1776.087041 -1629.675386 37495 gdb_37496 C1C2C3N1C1C=C3CC21 3.41559 2.233010 1.959790 2.2477 79.35 -0.1975 -0.0734 0.1241 784.9586 0.150808 -364.658625 -364.652961 -364.652017 -364.688031 25.663 -1755.852386 -1768.297144 -1778.373056 -1631.683415 37496 gdb_37497 C1C2C3N1C1CC3=CC21 3.38028 2.251560 1.962680 1.8638 81.29 -0.1892 -0.0672 0.1220 784.5810 0.150696 -364.665575 -364.659858 -364.658914 -364.695021 25.793 -1760.213573 -1772.625074 -1782.700986 -1636.069703 37497 gdb_37498 N1C2C3C1C1N=C3OC21 3.48307 2.313340 1.926880 3.8108 66.96 -0.2011 -0.0645 0.1366 735.8251 0.113578 -416.635542 -416.629887 -416.628943 -416.665002 24.891 -1456.430191 -1466.213684 -1474.510608 -1351.787418 37498 gdb_37499 O1C2C3C1C1N=C3OC21 3.46419 2.358230 2.047900 2.0524 64.90 -0.2179 -0.1151 0.1028 704.4813 0.101131 -436.514728 -436.509336 -436.508391 -436.544057 23.524 -1392.889257 -1401.949232 -1409.652533 -1294.901845 37499 gdb_37500 C1C2C3C4C=CC(C13)C24 3.66875 1.967510 1.711880 0.2588 81.79 -0.2273 0.0199 0.2472 853.8041 0.164106 -348.729045 -348.723448 -348.722504 -348.758506 25.674 -1948.645741 -1962.021723 -1972.690631 -1818.133909 37500 gdb_37501 C1C2C3C1N1C3C=CC21 3.78077 2.016860 1.756450 1.7183 78.05 -0.2136 0.0103 0.2239 825.4721 0.152244 -364.761241 -364.755727 -364.754783 -364.790647 24.985 -1820.244849 -1832.783734 -1842.859646 -1696.075878 37501 gdb_37502 C1C2C3C4C=CC2C4N13 3.76034 2.011000 1.741560 1.4977 77.98 -0.2244 0.0117 0.2362 827.0681 0.152487 -364.764316 -364.758841 -364.757896 -364.793712 24.799 -1822.174439 -1834.737797 -1844.813082 -1697.999193 37502 gdb_37503 C1C2C3C4C=CC3C1N24 3.75806 2.013500 1.760500 1.4622 78.31 -0.2263 0.0072 0.2335 825.3119 0.152395 -364.766393 -364.760879 -364.759934 -364.795806 24.947 -1823.477776 -1836.016660 -1846.091945 -1699.313197 37503 gdb_37504 C1C2C3C4C=CC3N1C24 3.74173 2.033420 1.763500 1.4355 78.07 -0.2205 0.0111 0.2315 822.9932 0.152245 -364.756808 -364.751308 -364.750364 -364.786196 24.983 -1817.463102 -1830.010772 -1840.086684 -1693.282836 37504 gdb_37505 N1C2C3C1C1N=CN3C21 3.87461 2.091990 1.817870 2.1933 69.30 -0.2267 -0.0093 0.2174 772.5094 0.129587 -396.861324 -396.856125 -396.855180 -396.890566 23.058 -1585.839490 -1596.797679 -1605.686972 -1474.322355 37505 gdb_37506 O1C2C3C4C=CC(C13)C24 3.77698 1.993400 1.734190 1.6390 73.43 -0.2193 0.0097 0.2290 812.3361 0.140043 -384.648724 -384.643347 -384.642402 -384.678085 24.269 -1761.910358 -1773.646658 -1783.128947 -1644.450713 37506 gdb_37507 O1C2C3C1C1N=CN3C21 3.92004 2.102440 1.830210 1.1983 65.17 -0.2411 -0.0167 0.2244 754.0956 0.116784 -416.743653 -416.738546 -416.737602 -416.772865 22.348 -1524.270817 -1534.398184 -1542.695108 -1419.472421 37507 gdb_37508 C1C2C3C1C1CC3CC21 3.11132 2.092540 1.840070 0.0993 83.60 -0.2740 0.0988 0.3728 865.2715 0.188984 -349.959308 -349.953714 -349.952770 -349.988757 26.277 -2092.795226 -2107.950196 -2119.805096 -1948.904902 37508 gdb_37509 C1C2C3C1C1OC3CC21 3.23120 2.139420 1.876220 1.4986 76.09 -0.2417 0.0974 0.3391 822.1519 0.164948 -385.885337 -385.879955 -385.879011 -385.914684 24.859 -1910.044525 -1923.554793 -1934.223701 -1779.205133 37509 gdb_37510 C1C2C3C1C1OC3OC21 3.35001 2.195350 1.910660 2.2050 68.36 -0.2605 0.0895 0.3499 779.9427 0.141026 -421.813720 -421.808582 -421.807638 -421.842951 23.300 -1728.770980 -1740.656628 -1750.139544 -1610.973735 37510 gdb_37511 C1C2C3C4CC(C2O4)N13 3.28750 2.212610 1.923170 0.6626 72.46 -0.2227 0.0879 0.3106 793.0362 0.153223 -401.917865 -401.912601 -401.911657 -401.947136 24.070 -1781.851966 -1794.547101 -1804.623013 -1657.342258 37511 gdb_37512 C1C2C3OC4C3N1CC24 3.29539 2.166200 1.926410 1.2071 71.62 -0.2219 0.0726 0.2945 792.8457 0.153304 -401.908946 -401.903705 -401.902761 -401.938211 23.980 -1776.255213 -1788.964781 -1799.040693 -1651.741740 37512 gdb_37513 C1C2CC3C4OC(C24)C13 3.18655 2.117450 1.875620 1.8482 75.51 -0.2333 0.0839 0.3172 823.3123 0.164864 -385.879923 -385.874537 -385.873593 -385.909277 24.900 -1906.647191 -1920.154950 -1930.823858 -1775.812192 37513 gdb_37514 C1C2OC3C4OC(C24)C13 3.31045 2.164060 1.912450 1.5446 68.05 -0.2314 0.0776 0.3090 780.8390 0.140801 -421.802991 -421.797825 -421.796881 -421.832235 23.479 -1722.038436 -1733.906513 -1743.389429 -1604.249349 37514 gdb_37515 O1C2C3C1C1OC3OC21 3.43581 2.220640 1.949250 0.8994 60.44 -0.2399 0.0651 0.3050 738.9444 0.116840 -457.728693 -457.723780 -457.722836 -457.757811 21.900 -1539.082539 -1549.331644 -1557.628568 -1434.329324 37515 gdb_37516 C1C2C3C1C1CC=C3C21 3.67430 1.925150 1.720120 1.0473 84.78 -0.1988 -0.0351 0.1637 859.0276 0.162269 -348.652805 -348.646904 -348.645960 -348.682467 26.695 -1900.804455 -1913.989674 -1924.658582 -1770.418752 37516 gdb_37517 C1C2C3C1N1CC=C3C21 3.73232 2.021620 1.777330 0.8699 81.10 -0.2024 -0.0473 0.1551 823.5494 0.150356 -364.681858 -364.676025 -364.675081 -364.711442 26.174 -1770.431302 -1782.770012 -1792.845924 -1646.374028 37517 gdb_37518 C1C2C3C4CC=C3C2N14 3.71418 2.004020 1.788030 0.8669 81.40 -0.2087 -0.0505 0.1582 824.4096 0.150406 -364.679852 -364.674009 -364.673065 -364.709465 26.100 -1769.172519 -1781.504954 -1791.580866 -1645.133443 37518 gdb_37519 C1C2C3N1C1C2CC=C31 3.77292 1.966060 1.751790 2.3807 80.70 -0.2076 -0.0460 0.1616 831.7452 0.150663 -364.686203 -364.680431 -364.679487 -364.715797 25.773 -1773.157829 -1785.534816 -1795.610728 -1649.106830 37519 gdb_37520 C1C=C2C3C4OC3C1C24 3.77526 1.957130 1.741200 1.2087 76.74 -0.2094 -0.0452 0.1641 817.4197 0.138229 -384.572660 -384.566989 -384.566044 -384.602219 25.230 -1714.179513 -1725.731326 -1735.213615 -1596.844115 37520 gdb_37521 C1C2C3C4CCC(C13)C24 3.44134 1.857410 1.616670 0.1066 84.16 -0.2602 0.0915 0.3517 919.7175 0.187953 -349.943245 -349.937179 -349.936235 -349.973274 27.148 -2082.715549 -2097.574334 -2109.429234 -1939.189180 37521 gdb_37522 C1C2C3C4OCC(C13)C24 3.60771 1.889830 1.659940 1.5166 76.72 -0.2320 0.0956 0.3276 869.6544 0.164088 -385.865095 -385.859327 -385.858383 -385.894892 25.520 -1897.342487 -1910.610538 -1921.279446 -1766.785475 37522 gdb_37523 C1C2C3C4COC(C13)C24 3.58035 1.906620 1.665280 1.6267 76.91 -0.2326 0.0965 0.3291 868.6805 0.164014 -385.864346 -385.858554 -385.857609 -385.894158 25.598 -1896.872483 -1910.125473 -1920.793754 -1766.324883 37523 gdb_37524 C1C2C3C4COC2C4N13 3.66478 1.945270 1.692260 0.6735 72.96 -0.2216 0.0746 0.2963 842.1242 0.152370 -401.897255 -401.891575 -401.890631 -401.927016 24.748 -1768.919006 -1781.353096 -1791.429008 -1644.716777 37524 gdb_37525 C1C2C3C4COC3C1N24 3.65545 1.955180 1.717590 1.4964 73.18 -0.2248 0.0948 0.3196 838.2573 0.152303 -401.900770 -401.895091 -401.894147 -401.930494 24.823 -1771.124700 -1783.559418 -1793.635330 -1646.899253 37525 gdb_37526 C1C2C3C4OCC2C4N13 3.69007 1.929010 1.687370 1.8378 72.84 -0.2287 0.0726 0.3013 843.2369 0.152370 -401.897477 -401.891811 -401.890867 -401.927230 24.705 -1769.058313 -1781.501189 -1791.577101 -1644.851064 37526 gdb_37527 C1C2C3C4OCC3N1C24 3.67949 1.953370 1.708040 2.1173 73.19 -0.2288 0.0840 0.3128 838.1928 0.152295 -401.893923 -401.888282 -401.887338 -401.923611 24.790 -1766.828146 -1779.286709 -1789.362621 -1642.580109 37527 gdb_37528 C1CC2C3OC4C3C1C24 3.54141 1.879990 1.633650 1.8178 76.05 -0.2359 0.0797 0.3156 877.7443 0.163947 -385.864548 -385.858697 -385.857752 -385.894500 25.711 -1896.999240 -1910.215207 -1920.883488 -1766.539491 37528 gdb_37529 C1CN2C3C4OC3C1C24 3.61828 1.950310 1.682170 1.5434 72.49 -0.2283 0.0683 0.2967 844.5336 0.152192 -401.902304 -401.896601 -401.895657 -401.932124 24.886 -1772.087299 -1784.506957 -1794.582869 -1647.922093 37529 gdb_37530 C1OC2C3C4OC3C1C24 3.71689 1.911600 1.678620 0.4820 68.71 -0.2384 0.0770 0.3154 827.9288 0.139973 -421.784651 -421.779098 -421.778154 -421.814359 24.119 -1710.529921 -1722.155152 -1731.638068 -1593.031998 37530 gdb_37531 C1OC2C3OC4C3C1C24 3.68515 1.931080 1.685850 2.1690 68.83 -0.2311 0.0782 0.3093 826.8742 0.139947 -421.783719 -421.778150 -421.777206 -421.813433 24.165 -1709.945082 -1721.560274 -1731.043190 -1592.450925 37531 gdb_37532 C1C2C3C1C21C=CCC31 3.86155 1.655080 1.417410 0.2152 85.26 -0.2283 0.0144 0.2427 958.7010 0.161705 -348.661706 -348.655378 -348.654434 -348.691951 27.526 -1906.389912 -1919.307185 -1929.976093 -1776.370047 37532 gdb_37533 C1C2C3C1C21C=CCN31 3.98363 1.701660 1.459970 1.2274 81.70 -0.2034 0.0085 0.2119 925.7786 0.149454 -364.697429 -364.691189 -364.690244 -364.727579 26.996 -1780.202245 -1792.285558 -1802.360843 -1656.500141 37533 gdb_37534 C1C2C3C1C21N=COC31 4.10025 1.757200 1.511810 1.5558 72.37 -0.2456 0.0042 0.2498 869.1739 0.126606 -400.644453 -400.638594 -400.637650 -400.674391 24.753 -1610.626095 -1621.170757 -1630.060677 -1499.905897 37534 gdb_37535 C1C2C3C4CC=CC24N13 3.95113 1.687660 1.443120 2.0017 81.53 -0.2235 0.0039 0.2274 930.6350 0.149903 -364.689825 -364.683575 -364.682631 -364.720018 26.846 -1775.430666 -1787.507705 -1797.583617 -1651.755545 37535 gdb_37536 C1C2N3C1C21C=CCC31 3.96398 1.673400 1.435260 1.8014 81.22 -0.2191 0.0057 0.2248 934.5060 0.149766 -364.690141 -364.683866 -364.682922 -364.720350 26.980 -1775.628959 -1787.690310 -1797.766222 -1651.963878 37536 gdb_37537 C1C=CC23C1C1C2OC31 3.98224 1.647900 1.405240 2.0365 77.00 -0.2258 0.0046 0.2303 924.9188 0.137306 -384.573884 -384.567723 -384.566779 -384.604080 26.326 -1714.947584 -1726.191918 -1735.674834 -1598.011909 37537 gdb_37538 C1C=CC23C4NC2C4N13 4.04875 1.704710 1.456130 1.3763 77.82 -0.2098 0.0046 0.2144 906.4469 0.137947 -380.729981 -380.723854 -380.722910 -380.760082 26.291 -1652.024747 -1663.289788 -1672.772704 -1534.669268 37538 gdb_37539 C1C=CC23C4OC2C4N13 4.11890 1.689520 1.444060 1.8159 73.70 -0.2152 -0.0019 0.2134 893.5341 0.124855 -400.607349 -400.601264 -400.600320 -400.637461 25.831 -1587.343001 -1597.745846 -1606.635766 -1476.731990 37539 gdb_37540 N1C2C3C1C21N=COC31 4.17458 1.759630 1.508340 2.7264 68.66 -0.2369 -0.0008 0.2361 850.1421 0.115075 -416.676043 -416.670301 -416.669356 -416.705925 24.061 -1481.844933 -1491.573833 -1499.870129 -1377.466969 37540 gdb_37541 N1C=NC23C1C1C2OC31 4.15503 1.749850 1.491430 4.2788 68.80 -0.2313 0.0052 0.2364 853.8354 0.114801 -416.681639 -416.675839 -416.674895 -416.711532 24.508 -1485.356474 -1495.048978 -1503.345902 -1380.985412 37541 gdb_37542 O1C2C3C1C21N=COC31 4.24503 1.747590 1.498430 2.3259 64.51 -0.2473 -0.0073 0.2400 836.2242 0.102026 -436.553919 -436.548223 -436.547279 -436.583806 23.583 -1417.481963 -1426.351175 -1434.055103 -1319.844700 37542 gdb_37543 C1C2C3C1C21CC=CC31 3.77611 1.698670 1.450390 0.2932 84.52 -0.2387 0.0198 0.2585 944.7652 0.161660 -348.664150 -348.657855 -348.656911 -348.694346 27.406 -1907.923544 -1920.861525 -1931.530433 -1777.872932 37543 gdb_37544 C1C2C3C1C21OC=NC31 4.08226 1.760660 1.516430 1.6724 71.82 -0.2507 0.0070 0.2576 868.4954 0.126481 -400.640998 -400.635139 -400.634195 -400.670926 24.815 -1608.458052 -1619.002713 -1627.892633 -1497.731579 37544 gdb_37545 C1C2C3C4C=CCC24N13 3.86427 1.731780 1.477510 1.8129 80.77 -0.2270 0.0097 0.2367 916.6330 0.149829 -364.692085 -364.685857 -364.684912 -364.722242 26.769 -1776.848837 -1788.939680 -1799.014965 -1653.151125 37545 gdb_37546 C1C2N3C1C21CC=CC31 3.87682 1.714020 1.465680 2.0647 80.84 -0.2164 0.0076 0.2240 922.3991 0.149798 -364.693537 -364.687299 -364.686355 -364.723700 26.837 -1777.759980 -1789.844548 -1799.920460 -1654.066033 37546 gdb_37547 C1C=CC2C3C4OC3C124 3.88045 1.697730 1.443460 1.9795 76.44 -0.2301 0.0113 0.2415 909.5837 0.137300 -384.576638 -384.570515 -384.569571 -384.606783 26.201 -1716.675744 -1727.943923 -1737.426839 -1599.708066 37547 gdb_37548 C1N=CN2C3C4NC3C124 4.15870 1.717590 1.480320 2.8909 73.47 -0.2211 0.0110 0.2321 877.7730 0.127042 -396.796569 -396.790607 -396.789663 -396.826631 25.017 -1545.205144 -1555.684545 -1564.574465 -1434.202567 37548 gdb_37549 C1N=CN2C3C4OC3C124 4.22980 1.703780 1.469220 1.5373 69.29 -0.2271 0.0053 0.2325 864.5987 0.113957 -416.673248 -416.667339 -416.666395 -416.703311 24.532 -1480.091046 -1489.715151 -1498.012075 -1375.826660 37549 gdb_37550 N1C2C3C1C21OC=NC31 4.15529 1.764690 1.514220 1.5761 68.14 -0.2388 0.0022 0.2410 849.0469 0.114986 -416.673120 -416.667382 -416.666438 -416.702992 24.101 -1480.010724 -1489.742134 -1498.039058 -1375.626485 37550 gdb_37551 N1C=NC2C3C4OC3C124 4.20037 1.713020 1.466290 2.3304 68.61 -0.2306 0.0091 0.2397 862.4296 0.113444 -416.671383 -416.665018 -416.664074 -416.702078 25.536 -1478.920741 -1488.258703 -1496.555627 -1375.052942 37551 gdb_37552 O1C2C3C1C21OC=NC31 4.22967 1.749130 1.501760 0.8506 64.04 -0.2527 -0.0033 0.2494 836.0914 0.101909 -436.550886 -436.545185 -436.544240 -436.580775 23.634 -1415.578728 -1424.444802 -1432.148103 -1317.942720 37552 gdb_37553 C1C2C3C1C21CCC=C31 3.99876 1.567240 1.319650 0.5693 87.09 -0.2149 0.0461 0.2610 1003.5878 0.161451 -348.660653 -348.653925 -348.652981 -348.691680 28.039 -1905.729145 -1918.395414 -1929.064322 -1776.199993 37553 gdb_37554 C1C2C3C1C21OCC=C31 4.16108 1.640950 1.382270 1.2016 79.88 -0.2207 0.0325 0.2532 940.7580 0.137444 -384.577457 -384.571092 -384.570148 -384.607942 26.548 -1717.189674 -1728.305996 -1737.788912 -1600.435349 37554 gdb_37555 C1C2C3N1C21CCC=C31 4.07255 1.605200 1.351030 1.6365 83.94 -0.2161 0.0230 0.2391 972.3911 0.149558 -364.689485 -364.682837 -364.681893 -364.720405 27.410 -1775.217313 -1787.044603 -1797.120515 -1651.998391 37555 gdb_37556 C1CC23C4OC2C4C3=C1 4.14190 1.556400 1.306240 1.4541 78.43 -0.2263 0.0348 0.2611 970.1644 0.136934 -384.572929 -384.566393 -384.565449 -384.603842 26.873 -1714.348313 -1725.357331 -1734.840247 -1597.862562 37556 gdb_37557 C1OC23C4NC2C4C3=C1 4.24136 1.642800 1.378720 2.5821 75.81 -0.2272 0.0256 0.2529 921.2834 0.125888 -400.610406 -400.604169 -400.603225 -400.640810 25.869 -1589.261296 -1599.568759 -1608.458679 -1478.833518 37557 gdb_37558 C1OC23C4OC2C4C3=C1 4.32966 1.623320 1.364910 2.5685 71.48 -0.2330 0.0203 0.2532 909.3994 0.112894 -420.489251 -420.483075 -420.482131 -420.519629 25.365 -1525.506382 -1534.963570 -1543.260494 -1421.799852 37558 gdb_37559 C1CC2C3C4CC3C24C1 3.56624 1.591010 1.363780 0.3012 86.44 -0.2563 0.0887 0.3449 1019.4131 0.185532 -349.876019 -349.869141 -349.868196 -349.907169 29.119 -2040.530629 -2054.879877 -2066.734149 -1897.707698 37559 gdb_37560 C1C2C3C1C21CCOC31 3.69853 1.650870 1.427420 1.5462 79.20 -0.2429 0.0862 0.3291 957.5493 0.161467 -385.794164 -385.787484 -385.786540 -385.825250 27.533 -1852.832647 -1865.528409 -1876.197317 -1723.084493 37560 gdb_37561 C1C2C3C1C21COCC31 3.75050 1.607620 1.391650 1.6617 79.26 -0.2409 0.0910 0.3319 967.0724 0.161649 -385.790538 -385.783916 -385.782971 -385.821450 27.455 -1850.557299 -1863.289457 -1873.957737 -1720.699959 37561 gdb_37562 C1CC2C3C4CC3C24O1 3.72191 1.647410 1.413310 1.4034 79.20 -0.2342 0.0890 0.3232 963.8369 0.161466 -385.793921 -385.787335 -385.786391 -385.824702 27.688 -1852.680162 -1865.434910 -1876.103818 -1722.740618 37562 gdb_37563 C1C2C3C1C21OCOC31 3.91099 1.687860 1.459760 0.8921 71.78 -0.2446 0.0734 0.3180 910.1891 0.137320 -421.711005 -421.704591 -421.703647 -421.741812 26.152 -1664.316393 -1675.401339 -1684.884255 -1547.508103 37563 gdb_37564 C1C2C3C4CCCC24N13 3.63779 1.625510 1.391320 1.8633 82.78 -0.2257 0.0746 0.3003 989.1928 0.173731 -365.905556 -365.898758 -365.897814 -365.936604 28.466 -1910.461191 -1923.971459 -1935.233363 -1773.951628 37564 gdb_37565 C1C2C3C4COCC24N13 3.83500 1.638970 1.417040 1.6067 75.68 -0.2386 0.0654 0.3040 938.6088 0.149796 -401.817861 -401.811321 -401.810376 -401.848676 26.810 -1719.098556 -1730.992989 -1741.068274 -1595.557722 37565 gdb_37566 C1C2C3C4OCCC24N13 3.78047 1.680710 1.450360 1.7091 75.57 -0.2344 0.0586 0.2930 930.3471 0.149559 -401.819754 -401.813147 -401.812203 -401.850745 26.934 -1720.286431 -1732.138821 -1742.214733 -1596.856038 37566 gdb_37567 C1C2N3C1C21CCCC31 3.64263 1.608810 1.379540 1.9642 82.65 -0.2172 0.0795 0.2966 995.6721 0.173648 -365.905591 -365.898748 -365.897804 -365.936824 28.576 -1910.483153 -1923.965184 -1935.227088 -1774.089680 37567 gdb_37568 C1C2N3C1C21COCC31 3.83180 1.627700 1.410330 1.5175 75.63 -0.2289 0.0763 0.3053 942.8938 0.149565 -401.818455 -401.811820 -401.810876 -401.849586 26.974 -1719.471296 -1731.306116 -1741.382028 -1596.128755 37568 gdb_37569 C1C2N3C1C21OCCC31 3.81904 1.656660 1.423210 1.0850 75.71 -0.2341 0.0716 0.3057 942.7851 0.149510 -401.824637 -401.818089 -401.817145 -401.855419 27.144 -1723.350557 -1735.239970 -1745.315882 -1599.789015 37569 gdb_37570 C1CC23C4OC2C4C3O1 3.81052 1.646100 1.416570 1.6475 71.10 -0.2350 0.0708 0.3058 923.2486 0.137075 -421.705293 -421.698766 -421.697821 -421.736437 26.319 -1660.732061 -1671.746099 -1681.228388 -1544.135242 37570 gdb_37571 C1CC2C3C4OC3C24C1 3.66455 1.587920 1.356040 2.0849 78.21 -0.2279 0.0732 0.3011 983.7942 0.161219 -385.788412 -385.781718 -385.780774 -385.819466 27.891 -1849.223215 -1861.910192 -1872.579100 -1719.454981 37571 gdb_37572 C1CC2C3C4OC3C24O1 3.85600 1.631840 1.396650 3.0590 71.14 -0.2312 0.0698 0.3010 932.0378 0.137028 -421.705024 -421.698618 -421.697674 -421.735716 26.478 -1660.563262 -1671.653228 -1681.136144 -1543.682808 37572 gdb_37573 C1CN2C3C4NC3C24C1 3.75142 1.634270 1.401120 1.1383 78.99 -0.2132 0.0685 0.2817 965.6860 0.162235 -381.947270 -381.940676 -381.939732 -381.978104 27.677 -1788.032930 -1800.782030 -1811.450938 -1657.766454 37573 gdb_37574 C1CN2C3C4OC3C24C1 3.81025 1.621720 1.390930 1.7163 74.78 -0.2219 0.0619 0.2838 952.1414 0.149172 -401.824516 -401.817975 -401.817031 -401.855341 27.195 -1723.274628 -1735.168434 -1745.244346 -1599.740069 37574 gdb_37575 C1OC2C3C4NC3C24O1 3.98780 1.687960 1.454540 1.8517 68.04 -0.2326 0.0673 0.2999 891.4210 0.125889 -437.743036 -437.736772 -437.735827 -437.773686 25.423 -1535.811962 -1546.101855 -1554.991147 -1425.282527 37575 gdb_37576 C1OC2C3C4OC3C24O1 4.06937 1.670460 1.440450 1.7934 63.90 -0.2409 0.0578 0.2987 878.9127 0.112884 -457.620988 -457.614788 -457.613844 -457.651584 24.936 -1471.496682 -1480.938183 -1489.235107 -1367.670926 37576 gdb_37577 C1OCC23C1C1C2OC31 3.86355 1.601380 1.380740 1.5134 71.16 -0.2390 0.0687 0.3077 932.6287 0.137247 -421.701843 -421.695385 -421.694441 -421.732718 26.247 -1658.567155 -1669.624491 -1679.107407 -1541.801536 37577 gdb_37578 C1C2C3C2C2C4C1C4C32 2.84418 2.405200 1.837710 0.0785 79.88 -0.2225 0.0843 0.3069 828.5302 0.164069 -348.697269 -348.691639 -348.690695 -348.726736 25.840 -1928.706015 -1942.061289 -1952.730197 -1798.197948 37578 gdb_37579 C1C2C3C2N2C4C1C4C32 2.89567 2.497440 1.885010 1.3512 76.41 -0.2082 0.0722 0.2803 799.4657 0.152402 -364.735216 -364.729729 -364.728785 -364.764605 24.842 -1803.913927 -1816.469755 -1826.545667 -1679.734289 37579 gdb_37580 C1C2C3C4C(C5C1N45)N23 2.96826 2.483020 1.896400 0.7947 72.40 -0.2128 0.0502 0.2630 780.5720 0.140423 -380.773851 -380.768352 -380.767408 -380.803273 24.407 -1679.553566 -1691.212684 -1700.695600 -1561.772010 37580 gdb_37581 O1C2C3C2C2C4C1C4C32 2.92234 2.514620 1.927740 1.4090 71.99 -0.2139 0.0733 0.2872 776.0901 0.139900 -384.612346 -384.606997 -384.606053 -384.641622 24.374 -1739.082835 -1750.836706 -1760.319622 -1621.569852 37581 gdb_37582 O1C2C3C2N2C4C1C4C32 2.97429 2.610070 1.975130 0.7432 68.52 -0.1995 0.0574 0.2570 748.2074 0.128134 -400.647716 -400.642502 -400.641558 -400.676921 23.393 -1612.673657 -1623.623062 -1632.512982 -1501.493495 37582 gdb_37583 C1C2C3C2C2C=CC3C12 3.41248 1.934000 1.921700 0.2817 80.55 -0.2271 0.0232 0.2503 835.5011 0.164641 -348.766208 -348.760626 -348.759682 -348.795624 25.745 -1971.965858 -1985.351252 -1996.020160 -1841.425788 37583 gdb_37584 C1C2C3C2C2C=CC3N12 3.49483 2.005650 1.982810 1.4407 76.69 -0.2313 0.0171 0.2484 803.8493 0.152876 -364.800628 -364.795171 -364.794227 -364.829950 24.973 -1844.960546 -1857.535199 -1867.611111 -1720.738865 37584 gdb_37585 C1C2C3C4C=CC(C14)N23 3.49579 1.983740 1.961380 1.5900 76.92 -0.2294 0.0120 0.2414 808.9980 0.152829 -364.807402 -364.801916 -364.800972 -364.836769 24.927 -1849.211292 -1861.767747 -1871.843659 -1725.017848 37585 gdb_37586 C1C2C3C=CC2C2C3N12 3.50520 1.958130 1.947170 1.5260 76.27 -0.2148 0.0121 0.2270 811.1907 0.152970 -364.804012 -364.798545 -364.797601 -364.833376 24.849 -1847.084037 -1859.652414 -1869.728326 -1722.888710 37586 gdb_37587 O1C2C3C2C2C=CC3C12 3.51905 1.981230 1.969850 1.3061 73.08 -0.2369 0.0188 0.2556 791.1494 0.140761 -384.688017 -384.682718 -384.681774 -384.717281 24.142 -1786.567069 -1798.352315 -1807.835231 -1669.046556 37587 gdb_37588 C1C2C3C2C2CC3CC12 2.70472 2.236220 1.926960 0.1437 82.97 -0.2547 0.0884 0.3432 860.4593 0.189241 -349.971223 -349.965532 -349.964588 -350.000751 26.608 -2100.271995 -2115.366097 -2127.220997 -1956.431245 37588 gdb_37589 C1C2C3C2C2CC3OC12 2.80070 2.317540 1.985880 1.5805 75.94 -0.2354 0.0854 0.3209 813.9528 0.164889 -385.897452 -385.891959 -385.891015 -385.926861 25.296 -1917.646796 -1931.087411 -1941.756319 -1786.846310 37589 gdb_37590 C1C2C3C2C2OC3CC12 2.78994 2.300060 1.950800 1.5259 75.21 -0.2430 0.0845 0.3274 818.7779 0.165196 -385.895926 -385.890437 -385.889493 -385.925365 25.210 -1916.689217 -1930.132343 -1940.801251 -1785.907557 37590 gdb_37591 C1C2C3C2C2OC3OC12 2.89316 2.384920 2.012970 2.1908 67.99 -0.2490 0.0790 0.3280 772.8057 0.140981 -421.824341 -421.819091 -421.818147 -421.853639 23.732 -1735.435753 -1747.251120 -1756.734036 -1617.680551 37591 gdb_37592 C1C2C3C4CC(C1O4)N23 2.85901 2.375780 2.018660 0.2243 72.31 -0.2317 0.0902 0.3219 788.8365 0.153201 -401.941120 -401.935726 -401.934782 -401.970485 24.434 -1796.444688 -1809.058246 -1819.134158 -1671.993965 37592 gdb_37593 C1C2C3C4CC(CC14)N23 2.75229 2.298770 1.977290 1.6048 79.59 -0.2215 0.0932 0.3146 832.6657 0.177358 -366.009215 -366.003616 -366.002672 -366.038697 25.809 -1975.508146 -1989.770798 -2001.032702 -1838.015904 37593 gdb_37594 C1C2C3C4CC1C(C4)N23 2.76193 2.292090 1.958640 1.5729 79.26 -0.2208 0.0883 0.3091 834.8609 0.177529 -366.016333 -366.010731 -366.009787 -366.045823 25.778 -1979.974755 -1994.235525 -2005.497429 -1842.487533 37594 gdb_37595 C1C2CC3C4C(OC13)C24 2.78811 2.302150 1.985000 1.4792 75.33 -0.2208 0.0863 0.3072 813.8957 0.164942 -385.891208 -385.885738 -385.884794 -385.920612 25.259 -1913.728630 -1927.183678 -1937.852586 -1782.925006 37595 gdb_37596 C1C2CC3C4C2N4CC13 2.75990 2.271690 1.969230 1.5796 79.21 -0.2254 0.0896 0.3149 834.4095 0.177490 -366.007483 -366.001900 -366.000956 -366.036963 25.736 -1974.421300 -1988.693993 -1999.955897 -1836.927803 37596 gdb_37597 C1C2CN3CC4C(C13)N24 2.83102 2.378070 2.040250 0.3955 76.09 -0.2081 0.0966 0.3047 800.4531 0.165666 -382.039673 -382.034217 -382.033272 -382.069058 24.933 -1846.016644 -1859.479849 -1870.148130 -1714.840907 37597 gdb_37598 C1C2OC3C4C(OC13)C24 2.87738 2.371100 2.011380 0.7621 67.81 -0.2291 0.0805 0.3096 772.3708 0.140807 -421.814927 -421.809664 -421.808720 -421.844235 23.856 -1729.528383 -1741.335592 -1750.818508 -1611.779457 37598 gdb_37599 C1C2OC3C4C2N4CC13 2.85057 2.331960 1.993180 0.9768 71.49 -0.2245 0.0836 0.3080 793.3818 0.153237 -401.929609 -401.924208 -401.923264 -401.959010 24.440 -1789.221432 -1801.830598 -1811.906510 -1664.793300 37599 gdb_37600 C1C2OC3C4C3N1CC24 2.88781 2.353070 2.046490 1.3517 71.59 -0.2098 0.0891 0.2989 782.7035 0.153356 -401.919169 -401.913862 -401.912918 -401.948464 24.311 -1782.670238 -1795.338390 -1805.414302 -1658.175590 37600 gdb_37601 C1C2OC3CN4C2C4C13 2.86229 2.348610 2.029720 1.7885 72.22 -0.2228 0.0841 0.3070 788.5993 0.153072 -401.932099 -401.926712 -401.925768 -401.961461 24.438 -1790.783929 -1803.401880 -1813.477792 -1666.331324 37601 gdb_37602 C1C2OC3OC2C2C3N12 2.96023 2.413650 2.056500 1.1258 64.31 -0.2330 0.0687 0.3017 748.0760 0.129021 -437.856509 -437.851355 -437.850411 -437.885763 22.936 -1607.017291 -1618.003719 -1626.893639 -1495.611853 37602 gdb_37603 C1C2OC3OC4C2C4C13 2.89944 2.385210 2.043770 2.5354 67.97 -0.2352 0.0800 0.3152 768.4118 0.140875 -421.821262 -421.816052 -421.815108 -421.850509 23.730 -1733.503653 -1745.344120 -1754.827036 -1615.716448 37603 gdb_37604 C1C2C3C4=CCCC13C24 2.65777 1.981840 1.443730 0.6905 86.73 -0.2089 -0.0202 0.1887 953.2618 0.161056 -348.684094 -348.676934 -348.675989 -348.714983 30.113 -1920.438584 -1932.833769 -1943.502050 -1790.822835 37604 gdb_37605 C1C2C3C4=CCOC13C24 2.65190 1.538620 1.081000 2.5599 84.53 -0.2217 -0.0381 0.1836 1116.7353 0.135150 -384.673231 -384.665310 -384.664366 -384.706041 30.149 -1777.288721 -1787.428639 -1796.911555 -1661.993355 37605 gdb_37606 C1CC23OC4C2C(=C1)C34 2.36175 1.985700 1.160100 2.5502 81.00 -0.2276 -0.0272 0.2004 1032.9106 0.136838 -384.690011 -384.682567 -384.681623 -384.722327 28.856 -1787.818322 -1798.257561 -1807.740477 -1672.212966 37606 gdb_37607 C1N2C3C4=CCCC13C24 2.80201 1.996560 1.472840 2.0664 82.70 -0.1997 -0.0294 0.1702 920.5644 0.149062 -364.700956 -364.693890 -364.692946 -364.731768 29.500 -1782.415469 -1793.980460 -1804.056372 -1659.128776 37607 gdb_37608 C1N2C3C4=CCOC13C24 2.83235 1.453170 1.052620 1.8869 82.52 -0.2148 -0.0385 0.1763 1122.9538 0.123439 -400.707827 -400.700027 -400.699083 -400.740479 29.388 -1650.393851 -1659.720517 -1668.610437 -1541.376712 37608 gdb_37609 C1C2C3C4C1C1C2C3C41 2.96826 2.448740 2.211200 0.0959 79.51 -0.2500 0.0791 0.3291 772.1234 0.164174 -348.705280 -348.700150 -348.699206 -348.734312 24.325 -1933.732989 -1947.402018 -1958.070926 -1802.951956 37609 gdb_37610 C1C2C3C4C1C1C2C3N41 3.03825 2.494190 2.250880 1.9617 75.22 -0.2105 0.0599 0.2704 748.1192 0.152924 -364.746168 -364.741173 -364.740229 -364.775147 23.261 -1810.786406 -1823.650968 -1833.726880 -1686.349489 37610 gdb_37611 C1C2C3C4C1N1C2C3C41 3.04209 2.512800 2.270940 1.6845 75.84 -0.2055 0.0752 0.2807 745.4078 0.152606 -364.744031 -364.739005 -364.738061 -364.773012 23.441 -1809.445419 -1822.290529 -1832.366441 -1685.009757 37611 gdb_37612 C1C2C3C4C5C(C1N35)N24 3.11754 2.578090 2.332850 0.4472 72.43 -0.1989 0.0624 0.2613 719.1234 0.140953 -380.781242 -380.776324 -380.775380 -380.810166 22.549 -1684.191485 -1696.215185 -1705.698101 -1566.097429 37612 gdb_37613 C1C2C3C4C5C(C2N35)N14 3.10487 2.583340 2.317990 1.1516 71.56 -0.2079 0.0445 0.2524 719.2029 0.141330 -380.783707 -380.778850 -380.777906 -380.812601 22.330 -1685.738295 -1697.800273 -1707.283189 -1567.625414 37613 gdb_37614 O1C2C3C4C1C1C2C3C41 3.06896 2.495980 2.293150 1.3610 71.52 -0.2475 0.0698 0.3173 727.7461 0.140464 -384.632160 -384.627329 -384.626385 -384.661029 22.661 -1751.516298 -1763.595219 -1773.078135 -1633.747919 37614 gdb_37615 O1C2C3C4C1C1C2C3N41 3.14456 2.541380 2.333870 1.0909 67.42 -0.2229 0.0488 0.2717 704.2750 0.129161 -400.670978 -400.666282 -400.665338 -400.699792 21.596 -1627.270772 -1638.545226 -1647.435146 -1515.845253 37615 gdb_37616 C1C2C3C4C1C=CC2N34 2.85914 2.309040 2.052720 1.8150 76.79 -0.2206 0.0112 0.2318 793.8208 0.152756 -364.784653 -364.779129 -364.778185 -364.814031 25.131 -1834.936090 -1847.468700 -1857.544612 -1710.749549 37616 gdb_37617 C1C2C3C4C2C=CC1N34 2.86432 2.326820 2.065920 1.5089 77.27 -0.2370 0.0148 0.2518 790.7387 0.152472 -364.784364 -364.778837 -364.777893 -364.813733 25.191 -1834.754740 -1847.285467 -1857.361379 -1710.562551 37617 gdb_37618 C1C2C3C4C3C1C=CC24 2.81334 2.268580 2.010770 0.3386 80.61 -0.2316 0.0255 0.2571 817.6953 0.164368 -348.743865 -348.738243 -348.737299 -348.773281 26.012 -1957.945424 -1971.305718 -1981.974626 -1827.405354 37618 gdb_37619 C1C2C3C=CC1C1C3N21 2.87765 2.305780 2.024020 1.5778 76.43 -0.2307 0.0146 0.2453 795.4983 0.152865 -364.789317 -364.783812 -364.782868 -364.818685 25.063 -1837.862792 -1850.407324 -1860.483236 -1713.669976 37619 gdb_37620 C1C2C=CC3C4C2C4N13 2.90932 2.315900 2.071980 1.3378 77.35 -0.2241 0.0143 0.2384 788.1999 0.152652 -364.778039 -364.772551 -364.771607 -364.807366 25.155 -1830.785745 -1843.340945 -1853.416857 -1706.567201 37620 gdb_37621 O1C2C3C4C1C=CC2N34 2.97743 2.378160 2.100260 0.3758 69.39 -0.2316 -0.0027 0.2289 751.0761 0.128496 -400.704419 -400.699114 -400.698170 -400.733679 23.735 -1648.255300 -1659.147601 -1668.037521 -1537.109651 37621 gdb_37622 O1C2C3C4C3C1C=CC24 2.93196 2.335640 2.058100 1.4856 73.18 -0.2384 0.0128 0.2512 774.4572 0.140201 -384.666232 -384.660836 -384.659892 -384.695525 24.583 -1772.896785 -1784.621163 -1794.104079 -1655.394470 37622 gdb_37623 C1C2C3C4C1CCC2N34 2.70871 2.161670 1.962660 1.7196 78.88 -0.2198 0.0862 0.3060 850.5966 0.176662 -365.995890 -365.989910 -365.988966 -366.025755 26.643 -1967.146589 -1981.170160 -1992.432064 -1829.894683 37623 gdb_37624 C1C2C3C4C1OCC2N34 2.82879 2.216750 2.021060 2.1864 72.00 -0.2286 0.0861 0.3147 802.5839 0.152481 -401.912989 -401.907269 -401.906325 -401.942682 25.113 -1778.792232 -1791.201223 -1801.277135 -1654.547333 37624 gdb_37625 C1C2C3C4C2CCC1N34 2.71883 2.172040 1.990020 1.5254 79.26 -0.2318 0.0897 0.3215 845.4631 0.176557 -365.996132 -365.990222 -365.989278 -366.025898 26.561 -1967.298446 -1981.365943 -1992.627847 -1829.984416 37625 gdb_37626 C1C2C3C4C2OCC1N34 2.81755 2.243040 2.067130 1.1187 72.23 -0.2345 0.0951 0.3296 795.3072 0.152524 -401.917236 -401.911592 -401.910648 -401.946832 24.996 -1781.457263 -1793.913944 -1803.989856 -1657.151495 37626 gdb_37627 C1C2C3C4C3C1CCC24 2.66908 2.121510 1.927790 0.0988 82.73 -0.2440 0.0902 0.3342 874.6644 0.188274 -349.954730 -349.948676 -349.947731 -349.984598 27.488 -2089.922490 -2104.788805 -2116.643078 -1946.295092 37627 gdb_37628 C1C2C3C4C3C1COC24 2.76466 2.193200 2.004900 1.5489 75.67 -0.2325 0.0897 0.3222 823.2935 0.164358 -385.876900 -385.871131 -385.870186 -385.906574 25.887 -1904.750231 -1918.017654 -1928.685935 -1774.116035 37628 gdb_37629 C1C2C3C4C3C1OCC24 2.78820 2.172930 1.990410 1.6137 75.74 -0.2294 0.0898 0.3192 825.6269 0.164154 -385.873249 -385.867456 -385.866512 -385.902943 25.973 -1902.459196 -1915.711558 -1926.380466 -1771.837550 37629 gdb_37630 C1C2C3C4C3N1CCN24 2.81618 2.283350 2.064500 0.1652 75.70 -0.1885 0.0894 0.2779 806.9470 0.164789 -382.018129 -382.012407 -382.011463 -382.047730 25.709 -1832.497590 -1845.793878 -1856.462786 -1701.457396 37630 gdb_37631 C1C2C3CCC1C1C3N21 2.72400 2.154910 1.936630 1.8401 78.66 -0.2289 0.0828 0.3117 852.7610 0.176838 -366.000147 -365.994205 -365.993261 -366.029978 26.536 -1969.817894 -1983.865311 -1995.127215 -1832.544653 37631 gdb_37632 C1C2C3COC1C1C3N21 2.84673 2.207850 1.998770 1.0387 71.81 -0.2354 0.0832 0.3186 804.0958 0.152610 -401.917729 -401.912036 -401.911092 -401.947397 25.062 -1781.766625 -1794.192558 -1804.268470 -1657.506038 37632 gdb_37633 C1C2C3OCC1C1C3N21 2.82376 2.225470 2.012200 1.2109 71.75 -0.2388 0.0812 0.3200 802.1225 0.152769 -401.920667 -401.914995 -401.914051 -401.950314 24.980 -1783.610246 -1796.049357 -1806.125269 -1659.336481 37633 gdb_37634 C1C2OCC3C4C2C4N13 2.88372 2.216940 2.049830 1.0407 72.22 -0.2199 0.0942 0.3140 795.7987 0.152505 -401.905982 -401.900355 -401.899411 -401.935551 25.042 -1774.395277 -1786.862625 -1796.938537 -1650.072566 37634 gdb_37635 C1CC2OC3C4C(C24)C13 2.78812 2.182280 1.972760 1.4862 75.50 -0.2329 0.0893 0.3222 830.0203 0.164262 -385.879915 -385.874081 -385.873137 -385.909692 25.995 -1906.642171 -1919.868806 -1930.537714 -1776.072608 37635 gdb_37636 C1CC2OC3C4C2N4C13 2.82540 2.224950 2.007380 0.3419 71.76 -0.2311 0.0862 0.3173 806.4703 0.152474 -401.919161 -401.913375 -401.912430 -401.948977 25.212 -1782.665218 -1795.032793 -1805.108077 -1658.497502 37636 gdb_37637 C1OC2C3C4C3C1OC24 2.87923 2.263010 2.034260 2.0968 68.56 -0.2287 0.0834 0.3121 781.6355 0.140221 -421.798333 -421.792785 -421.791841 -421.827910 24.387 -1719.115499 -1730.743868 -1740.226784 -1601.535372 37637 gdb_37638 C1OC2OC3C4C(C24)C13 2.91898 2.241210 2.041540 2.3470 68.25 -0.2386 0.0842 0.3229 780.7937 0.140278 -421.803106 -421.797568 -421.796624 -421.832677 24.373 -1722.110599 -1733.745244 -1743.228160 -1604.526708 37638 gdb_37639 C1OC2OC3C4C2N4C13 2.95770 2.286490 2.072420 1.4529 64.58 -0.2428 0.0747 0.3175 758.2801 0.128483 -437.840854 -437.835392 -437.834448 -437.870413 23.557 -1597.193638 -1607.986792 -1616.876712 -1485.979590 37639 gdb_37640 C1C2C3C4C3C3C4C1C23 3.12888 2.277080 2.023860 0.1836 79.57 -0.2371 0.0861 0.3232 798.9810 0.163881 -348.700585 -348.695206 -348.694262 -348.729824 25.142 -1930.786835 -1944.299613 -1954.968521 -1800.135696 37640 gdb_37641 C1C2C3C4C3C3C4C1N23 3.21875 2.331440 2.069470 1.7089 75.72 -0.2091 0.0789 0.2880 772.5659 0.152394 -364.741473 -364.736200 -364.735256 -364.770663 24.234 -1807.840251 -1820.530366 -1830.606278 -1683.535738 37641 gdb_37642 C1C2C3C4C3N3C1C2C43 3.20632 2.350120 2.086690 1.5715 76.00 -0.2053 0.0771 0.2824 769.3957 0.152267 -364.736903 -364.731657 -364.730713 -364.766060 24.201 -1804.972535 -1817.679592 -1827.755504 -1680.647315 37642 gdb_37643 C1C2C3C4C3N3C4C1C23 3.21050 2.334870 2.069220 1.5149 75.67 -0.2173 0.0754 0.2927 772.3784 0.152440 -364.741609 -364.736366 -364.735422 -364.770787 24.106 -1807.925593 -1820.634532 -1830.710444 -1683.613550 37643 gdb_37644 C1C2C3C4C5C(C1N25)N34 3.29029 2.373580 2.106970 0.2218 72.24 -0.2067 0.0611 0.2678 748.9678 0.140666 -380.779944 -380.774758 -380.773813 -380.809101 23.402 -1683.376979 -1695.232506 -1704.714795 -1565.429132 37644 gdb_37645 C1C2C3C4C5C(C2N15)N34 3.26979 2.371810 2.107550 1.1635 71.57 -0.2141 0.0533 0.2674 747.7544 0.140772 -380.776947 -380.771821 -380.770877 -380.806055 23.279 -1681.496334 -1693.389512 -1702.872428 -1563.517740 37645 gdb_37646 C1C2C3C4C5C(C4N13)N25 3.24319 2.423080 2.149280 0.9530 72.08 -0.2123 0.0602 0.2725 741.1188 0.140526 -380.775491 -380.770391 -380.769447 -380.804562 23.271 -1680.582681 -1692.492174 -1701.975090 -1562.580869 37646 gdb_37647 C1C2C3C4C5C(C5N24)N13 3.28305 2.436480 2.160970 0.3028 72.50 -0.1954 0.0666 0.2620 738.1513 0.140489 -380.767895 -380.762791 -380.761846 -380.796956 23.305 -1675.816123 -1687.723106 -1697.205395 -1557.808035 37647 gdb_37648 C1C2C3C4C5C1C2C5N34 3.19549 2.305860 2.050520 1.7923 75.34 -0.2228 0.0728 0.2956 776.4655 0.152382 -364.743589 -364.738320 -364.737376 -364.772787 24.212 -1809.168060 -1821.860685 -1831.936597 -1684.868568 37648 gdb_37649 C1C2C3C4C5C2C1C5N34 3.19750 2.319700 2.059970 1.7647 75.85 -0.2183 0.0740 0.2923 775.0080 0.152259 -364.740267 -364.734974 -364.734030 -364.769475 24.297 -1807.083475 -1819.761040 -1829.836952 -1682.790258 37649 gdb_37650 C1C2C3C4C5C3C2C1N45 3.16817 2.357010 2.091950 1.4539 75.92 -0.2292 0.0768 0.3059 769.5198 0.152101 -364.741592 -364.736345 -364.735401 -364.770753 24.231 -1807.914925 -1820.621355 -1830.697267 -1683.592214 37650 gdb_37651 O1C2C3C4C3C3C4C1C23 3.22344 2.335380 2.081850 1.8154 71.72 -0.2233 0.0700 0.2933 754.7958 0.139977 -384.621997 -384.616890 -384.615946 -384.651085 23.560 -1745.138925 -1757.044653 -1766.527569 -1627.507970 37651 gdb_37652 O1C2C3C4C3N3C4C1C23 3.30866 2.393380 2.128710 0.9679 68.04 -0.2296 0.0569 0.2866 728.8225 0.128420 -400.661291 -400.656320 -400.655376 -400.690316 22.537 -1621.192092 -1632.293981 -1641.183901 -1509.898978 37652 gdb_37653 O1C2C3C4C5C1C2C5N34 3.29605 2.360900 2.108930 1.1658 67.61 -0.2342 0.0571 0.2913 732.9499 0.128331 -400.662903 -400.657898 -400.656953 -400.691954 22.681 -1622.203636 -1633.284190 -1642.173483 -1510.926838 37653 gdb_37654 O1C2C3C4C5C2C1C5N34 3.29718 2.376050 2.114400 2.7839 68.17 -0.2295 0.0528 0.2823 732.1602 0.128235 -400.658817 -400.653793 -400.652849 -400.687875 22.729 -1619.639635 -1630.708266 -1639.598186 -1508.367229 37654 gdb_37655 C1C2C3C4C3C1N1C4C21 2.80128 2.631560 2.237590 1.7335 74.94 -0.2198 0.0873 0.3071 751.9284 0.153428 -364.798349 -364.793326 -364.792382 -364.827326 23.631 -1843.530453 -1856.377445 -1866.453357 -1719.092281 37655 gdb_37656 C1C2C3C4C3N3C2C3C14 2.79858 2.602960 2.252920 1.7251 74.72 -0.2286 0.0878 0.3165 752.2637 0.153411 -364.795144 -364.790141 -364.789197 -364.824113 23.553 -1841.519287 -1854.378829 -1864.454741 -1717.076095 37656 gdb_37657 C1C2C3C4C5C(C1N34)N25 2.86352 2.698190 2.284540 0.0926 71.45 -0.2126 0.0783 0.2910 727.0209 0.141748 -380.840776 -380.835860 -380.834916 -380.869706 22.698 -1721.549606 -1733.574561 -1743.057477 -1603.459315 37657 gdb_37658 C1C2C3C4C5C2C5C1C34 2.73417 2.573140 2.193090 0.0004 78.62 -0.2457 0.0839 0.3296 777.0160 0.165118 -348.754576 -348.749459 -348.748514 -348.783594 24.496 -1964.666673 -1978.343859 -1989.012140 -1833.876855 37658 gdb_37659 O1C2C3C4C3N3C2C3C14 2.89162 2.691420 2.281680 0.8302 66.91 -0.2253 0.0719 0.2972 711.7742 0.129268 -400.713806 -400.709028 -400.708083 -400.742668 22.125 -1654.145727 -1665.368725 -1674.258018 -1542.750329 37659 gdb_37660 O1C2C3C4C5C2C5C1C34 2.82436 2.661680 2.221780 1.5778 70.69 -0.2419 0.0764 0.3183 736.0464 0.141099 -384.675672 -384.670780 -384.669835 -384.704583 23.040 -1778.820470 -1790.861113 -1800.343401 -1661.078446 37660 gdb_37661 C1C2C3C4C5C(C2N14)N35 3.75452 2.137400 2.117990 1.0639 71.67 -0.2166 0.0782 0.2948 750.5435 0.141381 -380.798731 -380.793741 -380.792797 -380.827730 22.888 -1695.165990 -1707.144510 -1716.627426 -1577.118997 37661 gdb_37662 C1C2C3C4C5C2C(C13)N45 3.67270 2.073140 2.053600 1.8702 75.46 -0.2225 0.0889 0.3114 780.0345 0.153008 -364.766899 -364.761776 -364.760831 -364.795985 23.750 -1823.795295 -1836.579536 -1846.654821 -1699.425521 37662 gdb_37663 C1C2C3C4C5C3C1C2N45 3.66963 2.096010 2.062930 1.6037 75.71 -0.2338 0.0952 0.3290 777.0809 0.152852 -364.766997 -364.761878 -364.760934 -364.796077 23.732 -1823.856791 -1836.643542 -1846.719454 -1699.483252 37663 gdb_37664 C1C2C3C4C5C4C(C13)C25 3.59770 2.037830 2.026550 0.1133 79.63 -0.2453 0.0940 0.3393 803.5325 0.164481 -348.724071 -348.718835 -348.717891 -348.753199 24.705 -1945.524511 -1959.127024 -1969.795932 -1814.803719 37664 gdb_37665 O1C2C3C4C5C2C(C13)N45 3.78566 2.101100 2.074270 1.4498 67.50 -0.2345 0.0729 0.3074 741.0188 0.128887 -400.681418 -400.676514 -400.675570 -400.710402 22.352 -1633.821965 -1644.965898 -1653.855818 -1522.503124 37665 gdb_37666 O1C2C3C4C5C3C1C2N45 3.78063 2.108630 2.101410 1.2670 67.80 -0.2382 0.0790 0.3173 737.8709 0.128700 -400.681656 -400.676757 -400.675813 -400.710630 22.340 -1633.971313 -1645.118382 -1654.008302 -1522.646196 37666 gdb_37667 O1C2C3C4C5C4C(C13)C25 3.70622 2.064140 2.050750 1.9049 71.52 -0.2271 0.0830 0.3100 763.8278 0.140476 -384.640712 -384.635701 -384.634757 -384.669736 23.281 -1756.882755 -1768.848725 -1778.331641 -1639.211640 37667 gdb_37668 C1C2C3C2C2C1C1C3N21 3.01971 2.394830 2.014610 1.8900 75.11 -0.2233 0.0774 0.3007 781.5511 0.153123 -364.779710 -364.774421 -364.773476 -364.808940 24.249 -1831.834313 -1844.514387 -1854.589672 -1707.554900 37668 gdb_37669 C1C2C3C2C2C4C3N4C12 3.02163 2.381660 2.049480 1.8032 75.35 -0.2180 0.0820 0.3000 778.6865 0.152859 -364.774585 -364.769278 -364.768333 -364.803812 24.373 -1828.618329 -1841.287109 -1851.362393 -1704.337034 37669 gdb_37670 C1C2C3C2N2C4C2C3C14 3.01319 2.412260 2.052590 1.5381 75.70 -0.2330 0.0848 0.3178 776.7651 0.152710 -364.772690 -364.767405 -364.766461 -364.801904 24.285 -1827.429200 -1840.111784 -1850.187696 -1703.139747 37670 gdb_37671 C1C2C3C4C(C5C3N25)N14 3.11846 2.399550 2.099440 1.5794 71.52 -0.2217 0.0676 0.2893 752.9597 0.141019 -380.809615 -380.804419 -380.803475 -380.838784 23.521 -1701.995798 -1713.845051 -1723.327967 -1584.055482 37671 gdb_37672 C1C2C3C4C3C2C2C4N12 3.05295 2.368130 2.047150 1.7437 75.36 -0.2124 0.0811 0.2936 777.7564 0.152762 -364.770127 -364.764832 -364.763887 -364.799346 24.360 -1825.820894 -1838.497204 -1848.572488 -1701.534579 37672 gdb_37673 C1C2C3C4C5C(C1N45)N23 3.09529 2.443500 2.081080 0.4229 71.75 -0.2114 0.0731 0.2844 753.9090 0.141135 -380.816446 -380.811234 -380.810290 -380.845633 23.500 -1706.282312 -1718.121525 -1727.604441 -1588.353291 37673 gdb_37674 C1C2C3C4C5C(C2N34)N15 3.11403 2.416410 2.064830 1.0014 71.35 -0.2247 0.0619 0.2865 755.4359 0.141245 -380.814053 -380.808871 -380.807926 -380.843225 23.424 -1704.780683 -1716.638721 -1726.121009 -1586.842249 37674 gdb_37675 C1C2C3C4C5C(C5N14)N23 3.08960 2.507130 2.126980 0.3476 72.19 -0.2031 0.0749 0.2780 744.8019 0.140983 -380.807943 -380.802801 -380.801857 -380.837056 23.371 -1700.946603 -1712.829741 -1722.312657 -1582.971146 37675 gdb_37676 C1C2C3C4C5C(C5N23)C14 3.01111 2.421560 2.056480 1.6210 75.67 -0.2185 0.0850 0.3035 775.7477 0.152740 -364.773052 -364.767762 -364.766818 -364.802265 24.295 -1827.656358 -1840.335805 -1850.411717 -1703.366278 37676 gdb_37677 C1C2C3C4C5C4C(C15)N23 3.03513 2.407910 2.028470 1.7167 75.47 -0.2152 0.0863 0.3016 778.9516 0.152957 -364.777761 -364.772459 -364.771515 -364.806992 24.296 -1830.611298 -1843.283215 -1853.359127 -1706.332513 37677 gdb_37678 C1C2C3C4C5C4C(C23)C15 2.96139 2.347050 1.997110 0.1068 79.23 -0.2341 0.0861 0.3202 804.2069 0.164562 -348.734361 -348.728958 -348.728013 -348.763634 25.201 -1951.981579 -1965.479297 -1976.147578 -1821.351775 37678 gdb_37679 O1C2C3C2C2C1C1C3N21 3.12857 2.467150 2.092800 1.0697 67.45 -0.2354 0.0666 0.3021 734.4492 0.128979 -400.699030 -400.694022 -400.693078 -400.728083 22.732 -1644.873654 -1655.952325 -1664.842245 -1533.598111 37679 gdb_37680 O1C2C3C2N2C4C2C3C14 3.12246 2.483290 2.131460 1.5748 67.99 -0.2240 0.0781 0.3021 730.0131 0.128630 -400.692336 -400.687336 -400.686392 -400.721375 22.743 -1640.673109 -1651.756800 -1660.646720 -1529.388780 37680 gdb_37681 O1C2C3C4C5C4C(C23)C15 3.06615 2.418490 2.075830 1.4713 71.43 -0.2217 0.0811 0.3028 756.5362 0.140548 -384.655671 -384.650556 -384.649612 -384.684766 23.647 -1766.269663 -1778.170371 -1787.653287 -1648.643101 37681 gdb_37682 C1C2C3C4C2C11CN4C31 3.28192 2.376190 1.978260 1.6771 77.81 -0.2209 0.0716 0.2925 777.0691 0.151346 -364.675226 -364.669851 -364.668907 -364.704455 24.723 -1766.269663 -1778.895771 -1788.971683 -1641.989623 37682 gdb_37683 C1C2C3C4C5CC1(C24)C35 3.15373 2.370900 1.947440 0.0433 82.02 -0.2449 0.0836 0.3285 801.1715 0.163009 -348.644394 -348.638929 -348.637985 -348.673662 25.495 -1895.526476 -1908.985289 -1919.654197 -1764.893535 37683 gdb_37684 C1C2C3C4C5CC1(C24)N35 3.22182 2.436880 2.004220 1.4899 77.97 -0.2183 0.0785 0.2968 774.1439 0.151502 -364.692141 -364.686801 -364.685857 -364.721335 24.620 -1776.883977 -1789.532049 -1799.607961 -1652.581975 37684 gdb_37685 C1C2C3C4C5CC14C2N35 3.22357 2.424950 1.983420 1.7127 77.86 -0.2177 0.0653 0.2830 776.2667 0.151299 -364.678077 -364.672693 -364.671748 -364.707312 24.732 -1768.058691 -1780.679152 -1790.754436 -1643.782416 37685 gdb_37686 C1C2C3C4C5OC1(C24)C35 3.19770 2.438830 1.999370 1.8968 73.97 -0.2389 0.0551 0.2940 758.6736 0.138597 -384.551070 -384.545775 -384.544831 -384.580252 24.351 -1700.631594 -1712.419350 -1721.902266 -1583.059625 37686 gdb_37687 C1C2C3C4C5OC13C5N24 3.26244 2.493010 2.033050 1.0338 70.03 -0.2279 0.0339 0.2618 734.9455 0.126738 -400.581648 -400.576430 -400.575486 -400.610797 23.622 -1571.215393 -1582.162287 -1591.052207 -1460.000090 37687 gdb_37688 C1C2C3C4C=CC2C1C34 3.17857 2.136360 1.724680 0.4706 82.10 -0.2227 0.0226 0.2453 853.4799 0.164402 -348.740886 -348.735204 -348.734260 -348.770395 26.133 -1956.076075 -1969.398718 -1980.067626 -1825.594363 37688 gdb_37689 C1C2C3C4C=CC2C1N34 3.25572 2.191470 1.759970 1.3422 78.92 -0.2270 0.0102 0.2371 826.4445 0.152588 -364.782701 -364.777118 -364.776174 -364.812154 25.337 -1833.711192 -1846.206779 -1856.282691 -1709.571714 37689 gdb_37690 C1C2C3C4C=CC2N1C34 3.25913 2.193410 1.774430 1.5843 78.42 -0.2188 0.0095 0.2283 823.6484 0.152562 -364.765478 -364.759897 -364.758952 -364.794922 25.399 -1822.903605 -1835.400447 -1845.475731 -1698.758479 37690 gdb_37691 N1C2C3C4C1C2N=CN34 3.33048 2.256970 1.823120 2.3339 69.64 -0.2290 -0.0080 0.2210 775.7006 0.129517 -396.870655 -396.865305 -396.864361 -396.900012 23.602 -1591.694776 -1602.558212 -1611.448132 -1480.249805 37691 gdb_37692 O1C2C3C4C1C2N=CN34 3.37120 2.270070 1.824460 1.0423 65.61 -0.2308 -0.0147 0.2161 759.5618 0.116577 -416.748250 -416.742967 -416.742023 -416.777588 23.029 -1527.155476 -1537.172402 -1545.469326 -1422.436146 37692 gdb_37693 O1C2C3C4C=CC2C1C34 3.26433 2.163210 1.727650 1.6303 73.91 -0.2355 0.0100 0.2454 816.6035 0.140213 -384.658483 -384.652989 -384.652045 -384.687918 24.810 -1768.034218 -1779.697100 -1789.180016 -1650.621009 37693 gdb_37694 C1C2C3C4C=CCC13C24 3.46254 1.942930 1.484210 0.2252 83.76 -0.2317 0.0200 0.2517 912.9574 0.162550 -348.691023 -348.684894 -348.683950 -348.720988 27.072 -1924.786594 -1937.828741 -1948.497649 -1794.591026 37694 gdb_37695 C1C2C3C4C=CCC13N24 3.54790 1.988200 1.522040 1.6559 80.22 -0.2225 0.0090 0.2315 884.5004 0.150656 -364.727519 -364.721460 -364.720516 -364.757434 26.465 -1799.083991 -1811.280883 -1821.356795 -1675.234422 37695 gdb_37696 C1C2C3C4N=COC13C24 3.67149 2.080220 1.593400 1.8977 71.00 -0.2497 0.0119 0.2615 824.1887 0.127579 -400.675553 -400.669931 -400.668987 -400.705176 24.312 -1630.141625 -1640.835006 -1649.724926 -1519.223762 37696 gdb_37697 C1C=CC2C3C4OC13C24 3.49407 2.012380 1.524590 1.8214 75.59 -0.2276 0.0099 0.2375 863.1716 0.138148 -384.601623 -384.595699 -384.594755 -384.631457 25.922 -1732.354056 -1743.747110 -1753.230026 -1615.191223 37697 gdb_37698 C1N2C3C4C=CCC13C24 3.53972 1.957450 1.494490 2.0057 79.62 -0.2243 0.0111 0.2353 891.3398 0.150749 -364.720289 -364.714242 -364.713298 -364.750225 26.383 -1794.547101 -1806.751523 -1816.827435 -1670.710710 37698 gdb_37699 C1N2C3C4N=COC13C24 3.75605 2.091780 1.602620 1.4084 67.20 -0.2507 0.0022 0.2528 803.9605 0.115693 -416.703903 -416.698359 -416.697414 -416.733503 23.612 -1499.327334 -1509.180480 -1517.476777 -1394.772412 37699 gdb_37700 C1N=CN2C3C4OC13C24 3.66374 2.083930 1.582710 0.5721 67.73 -0.2319 -0.0157 0.2162 808.5123 0.114291 -416.674624 -416.668889 -416.667944 -416.704368 24.379 -1480.954498 -1490.687790 -1498.984087 -1376.489937 37700 gdb_37701 C1C2C3C2C2OC1OC32 2.78824 2.302040 2.088160 1.8544 68.22 -0.2488 0.0825 0.3313 778.2744 0.140673 -421.815954 -421.810538 -421.809594 -421.845376 24.170 -1730.172835 -1741.884035 -1751.366951 -1612.495445 37701 gdb_37702 C1C2C3C4C2OC1CN34 2.74586 2.265720 2.079300 1.4467 72.37 -0.2196 0.0858 0.3054 797.2762 0.152623 -401.921282 -401.915692 -401.914748 -401.950811 24.978 -1783.996164 -1796.486731 -1806.562643 -1659.648353 37702 gdb_37703 C1C2C3C4CC1CC2C34 2.58245 2.167650 1.961740 0.0854 83.14 -0.2382 0.0865 0.3248 871.2097 0.188505 -349.962407 -349.956453 -349.955509 -349.992142 27.304 -2094.739876 -2109.668943 -2121.523843 -1951.029020 37703 gdb_37704 C1C2C3C4CC1OC2C34 2.67749 2.235300 2.020580 1.4831 75.72 -0.2394 0.0861 0.3255 824.7326 0.164601 -385.887551 -385.881853 -385.880909 -385.917137 25.796 -1911.433830 -1924.745806 -1935.414714 -1780.744413 37704 gdb_37705 C1C2C3C4OC1CC2C34 2.65383 2.251390 2.056770 1.3993 75.72 -0.2197 0.0850 0.3046 820.2328 0.164286 -385.879683 -385.873974 -385.873030 -385.909251 25.957 -1906.496589 -1919.801662 -1930.470570 -1775.795877 37705 gdb_37706 C1C2C3C4OC1CN2C34 2.71363 2.332500 2.107380 0.6880 72.23 -0.2006 0.0870 0.2876 790.5764 0.152516 -401.912738 -401.907157 -401.906213 -401.942228 25.081 -1778.634727 -1791.130942 -1801.206854 -1654.262444 37706 gdb_37707 C1C2C3C4OC1OC2C34 2.76340 2.326750 2.121330 2.0832 68.06 -0.2337 0.0831 0.3167 773.8191 0.140545 -421.809558 -421.804149 -421.803205 -421.838951 24.270 -1726.159287 -1737.874880 -1747.357796 -1608.463699 37707 gdb_37708 C1C2C3OC1CC1C3N21 2.73152 2.269360 2.057240 0.7492 72.01 -0.2334 0.0785 0.3119 800.2717 0.152846 -401.926639 -401.921037 -401.920093 -401.956181 24.991 -1787.357730 -1799.840767 -1809.916679 -1663.018077 37708 gdb_37709 C1C2OC3C4C(C3O2)N14 2.85811 2.333290 2.148240 1.0289 64.92 -0.2248 0.0738 0.2985 751.5880 0.128580 -437.847677 -437.842360 -437.841415 -437.877049 23.381 -1601.475132 -1612.359275 -1621.248568 -1490.143740 37709 gdb_37710 C1C2C3C4CC=CC13C24 3.49736 1.916430 1.474970 0.2514 84.10 -0.2236 0.0163 0.2399 919.0772 0.162303 -348.687675 -348.681489 -348.680545 -348.717698 27.236 -1922.685693 -1935.692073 -1946.360981 -1792.526522 37710 gdb_37711 C1C2C3C4CC=CC13N24 3.57013 1.967470 1.514600 1.5913 80.43 -0.2247 0.0045 0.2293 889.6534 0.150427 -364.724387 -364.718274 -364.717329 -364.754355 26.616 -1797.118633 -1809.281639 -1819.356924 -1673.302322 37711 gdb_37712 C1C2C3C4OC=NC13C24 3.72407 2.044990 1.583480 1.8719 71.41 -0.2432 0.0090 0.2523 827.8833 0.127568 -400.677606 -400.671966 -400.671022 -400.707243 24.340 -1631.429901 -1642.111987 -1651.001907 -1520.520823 37712 gdb_37713 C1C2C3N4CC=CC13C24 3.54590 1.990360 1.511730 1.1927 80.11 -0.2072 0.0093 0.2165 886.9143 0.150173 -364.713379 -364.707254 -364.706310 -364.743353 26.728 -1790.211013 -1802.366490 -1812.442402 -1666.398468 37713 gdb_37714 C1C=CC23NC4C2N1C34 3.56219 2.025370 1.531840 1.4953 75.95 -0.2094 0.0022 0.2116 860.7312 0.138584 -380.742637 -380.736630 -380.735686 -380.772536 26.092 -1659.966500 -1671.306843 -1680.789759 -1542.484265 37714 gdb_37715 C1C=CC23OC4C2C1C34 3.52820 1.978110 1.510810 2.2348 75.50 -0.2188 0.0042 0.2230 870.6079 0.137701 -384.595421 -384.589400 -384.588456 -384.625346 26.211 -1728.462245 -1739.794430 -1749.277346 -1611.356516 37715 gdb_37716 C1C=CC23OC4C2N1C34 3.57138 2.052970 1.546560 1.5790 71.65 -0.2201 -0.0041 0.2160 839.9185 0.125390 -400.617064 -400.611102 -400.610158 -400.646942 25.717 -1593.439251 -1603.919279 -1612.809199 -1482.681403 37716 gdb_37717 C1N2C3C4CC=CC13C24 3.57627 1.930440 1.484980 1.9581 79.87 -0.2240 0.0069 0.2309 897.1978 0.150531 -364.716456 -364.710356 -364.709412 -364.746441 26.531 -1792.141859 -1804.313023 -1814.388935 -1668.336215 37717 gdb_37718 C1N2C3C4OC=NC13C24 3.81221 2.058490 1.593490 0.7703 67.37 -0.2359 -0.0014 0.2344 807.1702 0.115653 -416.702898 -416.697342 -416.696397 -416.732503 23.642 -1498.696687 -1508.542304 -1516.838600 -1394.144903 37718 gdb_37719 C1C2C3C4C1C2CCN34 3.04204 2.056320 1.665850 1.3631 80.63 -0.2192 0.0906 0.3098 890.4718 0.176212 -365.975588 -365.969401 -365.968457 -366.006016 26.815 -1954.406901 -1968.300578 -1979.562482 -1817.508282 37719 gdb_37720 C1C2C3C4C1N2CCN34 3.11341 2.131290 1.716680 0.4668 77.27 -0.2014 0.0828 0.2842 857.4157 0.164125 -382.010165 -382.004067 -382.003123 -382.040543 26.161 -1827.500108 -1840.560453 -1851.229361 -1696.947488 37720 gdb_37721 C1C2C3C4CCC2C1C34 2.99156 1.999830 1.616890 0.0833 84.20 -0.2424 0.0901 0.3324 922.4184 0.188207 -349.941060 -349.934754 -349.933809 -349.971604 27.595 -2081.344442 -2096.052625 -2107.906897 -1938.141240 37721 gdb_37722 C1C2C3C4CCC2C1N34 3.05361 2.057760 1.656580 1.6338 80.71 -0.2177 0.0885 0.3062 892.2708 0.176451 -365.981318 -365.975197 -365.974252 -366.011519 26.772 -1958.002528 -1971.937620 -1983.198896 -1820.961465 37722 gdb_37723 C1C2C3C4COC2C1C34 3.08225 2.081960 1.686490 1.4774 77.15 -0.2266 0.0907 0.3173 866.6521 0.164121 -385.864202 -385.858237 -385.857293 -385.894243 26.120 -1896.782122 -1909.926553 -1920.595461 -1766.378222 37723 gdb_37724 C1C2C3C4COC2C1N34 3.14596 2.138240 1.722960 0.8295 73.66 -0.2190 0.0965 0.3155 838.6874 0.152301 -401.903476 -401.897633 -401.896689 -401.933416 25.290 -1772.822739 -1785.154546 -1795.230458 -1648.732834 37724 gdb_37725 C1C2C3C4OCC2C1C34 3.14237 2.033040 1.671060 1.4744 77.03 -0.2185 0.0903 0.3089 869.7513 0.163921 -385.858028 -385.852032 -385.851088 -385.888159 26.112 -1892.907881 -1906.032860 -1916.701768 -1762.560457 37725 gdb_37726 C1C2C3C4OCC2N1C34 3.23114 2.084850 1.720480 1.7419 73.34 -0.2219 0.0863 0.3082 838.6535 0.152143 -401.883745 -401.877885 -401.876941 -401.913741 25.336 -1760.441359 -1772.762498 -1782.838410 -1636.386595 37726 gdb_37727 C1CC2C3OC2C2C1C32 3.06757 2.020740 1.618830 1.9642 76.08 -0.2357 0.0829 0.3185 885.1299 0.164029 -385.859522 -385.853379 -385.852435 -385.890044 26.328 -1893.845380 -1906.878114 -1917.547022 -1763.743311 37727 gdb_37728 C1CN2C3C2C2OC3C12 3.11865 2.077140 1.666240 1.7461 72.54 -0.2154 0.0733 0.2887 854.0542 0.151985 -401.891183 -401.885162 -401.884218 -401.921564 25.574 -1765.108771 -1777.328881 -1787.404793 -1641.295598 37728 gdb_37729 C1OC2C3C2C2OC3C12 3.22968 2.053880 1.673280 0.5173 69.06 -0.2325 0.0819 0.3144 832.4722 0.139746 -421.775806 -421.769988 -421.769044 -421.805880 24.823 -1704.979604 -1716.438545 -1725.921461 -1587.711349 37729 gdb_37730 C1OC2C3OC2C2C1C32 3.15652 2.107340 1.689410 1.9599 69.21 -0.2411 0.0836 0.3248 829.7277 0.139964 -421.782204 -421.776431 -421.775486 -421.812164 24.773 -1708.994406 -1720.481586 -1729.963874 -1591.654616 37730 gdb_37731 C1C2C3C4CCCC13C24 3.24199 1.841430 1.426520 0.3271 85.81 -0.2647 0.0903 0.3550 973.9990 0.186307 -349.897450 -349.890889 -349.889945 -349.927874 28.661 -2053.978774 -2068.526943 -2080.381843 -1910.700272 37731 gdb_37732 C1C2C3C4CCCC13N24 3.30939 1.889500 1.465600 1.5505 82.17 -0.2223 0.0851 0.3074 943.6274 0.174457 -365.934760 -365.928237 -365.927293 -365.965193 28.081 -1928.786963 -1942.469797 -1953.731701 -1791.891483 37732 gdb_37733 C1C2C3C4CCOC13C24 3.31190 1.953660 1.495970 1.2734 78.30 -0.2341 0.0938 0.3279 912.5572 0.162308 -385.815953 -385.809687 -385.808742 -385.846137 27.207 -1866.505440 -1879.460991 -1890.129272 -1736.191274 37733 gdb_37734 C1C2C3C4COCC13C24 3.42429 1.865180 1.461540 1.2138 78.87 -0.2432 0.0944 0.3376 922.7607 0.162240 -385.810209 -385.803853 -385.802909 -385.840559 27.077 -1862.901029 -1875.800104 -1886.469012 -1732.691028 37734 gdb_37735 C1C2C3C4COCC13N24 3.49159 1.908430 1.490240 2.3634 75.41 -0.2313 0.0811 0.3125 896.8391 0.150136 -401.845163 -401.838738 -401.837794 -401.875774 26.553 -1736.230807 -1748.197403 -1758.273315 -1612.561961 37735 gdb_37736 C1C2C3C4OCCC13C24 3.41261 1.881320 1.473920 1.3465 78.48 -0.2355 0.0949 0.3304 918.9765 0.162420 -385.814696 -385.808416 -385.807472 -385.844910 27.128 -1865.716661 -1878.663427 -1889.332335 -1735.421320 37736 gdb_37737 C1C2C3C4OCOC13C24 3.50417 1.996970 1.552710 1.5062 70.60 -0.2456 0.0980 0.3436 856.9908 0.138549 -421.736976 -421.731050 -421.730105 -421.766877 25.569 -1680.613429 -1692.004600 -1701.486888 -1563.236616 37737 gdb_37738 C1C2C3N4CCCC13C24 3.27774 1.911210 1.459370 1.5059 82.06 -0.2025 0.0858 0.2884 942.1647 0.174358 -365.924608 -365.918141 -365.917197 -365.954963 28.041 -1922.416492 -1936.134466 -1947.396370 -1785.472065 37738 gdb_37739 C1C2C3N4CCOC13C24 3.33759 2.028100 1.527660 0.3739 74.55 -0.2088 0.0873 0.2962 882.4102 0.150293 -401.841340 -401.835162 -401.834218 -401.871464 26.584 -1733.831840 -1745.953431 -1756.029343 -1609.857397 37739 gdb_37740 C1CC23OC4C2C(O1)C34 3.44152 1.942950 1.509370 0.8175 70.26 -0.2316 0.0776 0.3092 869.9264 0.137923 -421.723429 -421.717327 -421.716383 -421.753535 26.063 -1672.112565 -1683.393294 -1692.876210 -1554.864391 37740 gdb_37741 C1CC2C3C4OC3(C1)C24 3.26478 1.902950 1.460380 2.1103 77.44 -0.2261 0.0780 0.3041 924.2776 0.161953 -385.808519 -385.802144 -385.801200 -385.838836 27.547 -1861.840538 -1874.727691 -1885.396599 -1731.609830 37741 gdb_37742 C1CN2C3C4NC3(C1)C24 3.28761 1.947570 1.478540 1.7275 78.01 -0.2061 0.0733 0.2794 915.1170 0.162850 -381.956111 -381.949765 -381.948821 -381.986393 27.386 -1793.580737 -1806.485459 -1817.154367 -1662.967876 37742 gdb_37743 C1CN2C3C4OC3(C1)C24 3.29345 1.975170 1.492260 1.7224 73.80 -0.2158 0.0666 0.2824 893.8716 0.149791 -401.832152 -401.825861 -401.824917 -401.862410 26.954 -1728.066287 -1740.116970 -1750.192882 -1604.175930 37743 gdb_37744 C1N2C3C4CCCC13C24 3.30626 1.855280 1.436040 2.1582 81.72 -0.2208 0.0766 0.2974 951.9909 0.174605 -365.927045 -365.920574 -365.919630 -365.957431 27.949 -1923.945732 -1937.661196 -1948.923100 -1787.020758 37744 gdb_37745 C1N2C3C4CCOC13C24 3.37630 1.967440 1.505010 1.7944 74.41 -0.2375 0.0770 0.3145 891.2213 0.150582 -401.847041 -401.840858 -401.839914 -401.877205 26.452 -1737.409269 -1749.527722 -1759.603634 -1613.459926 37745 gdb_37746 C1N2C3C4COCC13C24 3.50127 1.877000 1.471450 1.0554 74.89 -0.2239 0.0782 0.3021 900.9249 0.150501 -401.838492 -401.832228 -401.831284 -401.868792 26.382 -1732.044694 -1744.112320 -1754.188232 -1608.180693 37746 gdb_37747 C1N2C3C4OCCC13C24 3.48088 1.896720 1.484640 2.2505 74.49 -0.2301 0.0706 0.3007 897.2500 0.150560 -401.841219 -401.835020 -401.834076 -401.871397 26.465 -1733.755911 -1745.864325 -1755.940237 -1609.815354 37747 gdb_37748 C1N2C3C4OCOC13C24 3.57628 2.010870 1.562650 0.9061 66.79 -0.2492 0.0651 0.3143 836.0687 0.126664 -437.764814 -437.758965 -437.758020 -437.794692 24.866 -1549.477853 -1560.028162 -1568.917455 -1438.463981 37748 gdb_37749 C1OCC23OC4C2C1C34 3.44915 1.928680 1.498240 1.9035 70.63 -0.2360 0.0684 0.3044 873.4985 0.137774 -421.717830 -421.711660 -421.710716 -421.748056 25.994 -1668.599142 -1679.837200 -1689.320116 -1551.426269 37749 gdb_37750 C1C2C3C=C4C=CC13C24 2.71706 2.453080 1.526060 1.1275 86.50 -0.1704 -0.0506 0.1198 864.5242 0.138164 -347.475969 -347.469720 -347.468776 -347.506106 26.602 -1790.180893 -1801.370634 -1810.853550 -1673.464219 37750 gdb_37751 C1N2C3C=C4C=CC13C24 2.86641 2.486460 1.551980 1.4345 82.79 -0.1709 -0.0574 0.1135 834.4476 0.126277 -363.508531 -363.502385 -363.501441 -363.538562 25.931 -1662.009670 -1672.374863 -1681.264783 -1551.603854 37751 gdb_37752 O1C2C3C=C4C=CC13C24 3.17946 1.731760 1.172490 3.1059 82.98 -0.2160 -0.0718 0.1442 986.4354 0.114630 -383.527404 -383.520881 -383.519937 -383.558298 26.066 -1686.123586 -1695.363656 -1703.660580 -1582.996874 37752 gdb_37753 C1C2C3C=C4CCC13C24 3.29756 2.054350 1.701580 1.2488 84.29 -0.1910 -0.0346 0.1564 863.4367 0.162095 -348.628061 -348.621953 -348.621009 -348.657896 27.301 -1885.277372 -1898.332697 -1909.001605 -1755.000228 37753 gdb_37754 C1C2C3C=C4COC13C24 2.43896 1.856720 1.201880 2.7923 83.23 -0.2239 -0.0316 0.1923 1030.7354 0.136385 -384.713345 -384.705923 -384.704978 -384.745593 29.150 -1802.460617 -1812.913662 -1822.395950 -1686.812590 37754 gdb_37755 C1C2C3N=C4OCC13C24 2.51997 1.886930 1.235520 4.8128 76.58 -0.2434 -0.0589 0.1845 995.1638 0.125113 -400.765630 -400.758392 -400.757448 -400.797755 27.849 -1686.665753 -1696.345080 -1705.235000 -1577.317918 37755 gdb_37756 C1N2C3C=C4CCC13C24 3.37430 2.073250 1.712540 2.7336 80.23 -0.1928 -0.0472 0.1456 842.6105 0.150264 -364.649653 -364.643607 -364.642663 -364.679471 26.694 -1750.222375 -1762.427425 -1772.503337 -1626.311938 37756 gdb_37757 C1N2C3C=C4COC13C24 2.55416 1.847140 1.196980 2.0427 80.53 -0.2046 -0.0383 0.1663 1012.4880 0.124747 -400.749990 -400.742720 -400.741776 -400.781945 28.338 -1676.851513 -1686.510759 -1695.400679 -1567.397000 37757 gdb_37758 C1NC2=NC3C4NC13C24 3.02642 1.748040 1.177960 3.2253 76.38 -0.2030 -0.0201 0.1829 1001.9110 0.127436 -396.938755 -396.931833 -396.930889 -396.970130 27.374 -1634.428139 -1644.305131 -1653.195051 -1524.249481 37758 gdb_37759 C1NC2=NC3C4OC13C24 3.06327 1.730530 1.172260 2.0978 72.07 -0.2097 -0.0375 0.1722 986.7712 0.114817 -416.834534 -416.827700 -416.826756 -416.865867 26.711 -1581.299462 -1590.343122 -1598.640046 -1477.832013 37759 gdb_37760 C1OC2=NC3C4NC13C24 2.69747 1.812480 1.211240 5.3978 73.17 -0.2228 -0.0654 0.1573 987.6719 0.113527 -416.809323 -416.802145 -416.801201 -416.841150 27.727 -1565.479333 -1574.307129 -1582.604053 -1462.321873 37760 gdb_37761 C1OC2=NC3C4OC13C24 3.11269 1.742720 1.181250 2.0979 67.67 -0.2312 -0.0491 0.1820 966.9014 0.102144 -436.703768 -436.697139 -436.696195 -436.734985 25.549 -1511.513559 -1519.797305 -1527.501233 -1414.710883 37761 gdb_37762 C1C2C3C=CC1C=CC23 2.35496 2.279250 1.917450 0.3797 83.26 -0.2206 0.0232 0.2438 863.7268 0.164146 -348.774704 -348.768481 -348.767537 -348.804643 27.643 -1977.297174 -1990.280335 -2000.949243 -1847.085292 37762 gdb_37763 O1C2C3C=CC1C=CC23 2.41079 2.404230 1.955610 1.2276 76.17 -0.2174 0.0112 0.2286 818.7223 0.139642 -384.689067 -384.683050 -384.682105 -384.718892 26.368 -1787.225953 -1798.560648 -1808.042937 -1670.057473 37763 gdb_37764 C1C2C3C=CC4C1C2C34 2.89521 2.160870 2.046340 0.1618 81.18 -0.2267 0.0154 0.2421 819.1752 0.163713 -348.715368 -348.709701 -348.708757 -348.744863 25.910 -1940.063300 -1953.395356 -1964.064264 -1809.572804 37764 gdb_37765 C1C2C3C=CC4C1C2N34 2.97017 2.216460 2.087670 1.6699 77.28 -0.2005 0.0061 0.2065 793.0896 0.152160 -364.755061 -364.749507 -364.748562 -364.784503 24.989 -1816.366844 -1828.880628 -1838.955913 -1692.220463 37765 gdb_37766 C1C2C3C=CC4C1N2C34 2.97687 2.189750 2.063820 1.7597 76.85 -0.2174 0.0045 0.2220 796.9364 0.152265 -364.757132 -364.751572 -364.750628 -364.786594 24.962 -1817.666415 -1830.176434 -1840.252346 -1693.532584 37766 gdb_37767 C1C2C3C=CC4C3C2N14 2.96771 2.223710 2.094570 1.6615 77.60 -0.2023 -0.0010 0.2013 790.4040 0.152071 -364.747562 -364.742022 -364.741077 -364.776976 25.047 -1811.661154 -1824.183723 -1834.259008 -1687.497203 37767 gdb_37768 O1C2C3C=CC4C1C2C34 2.99898 2.227150 2.125600 1.4917 73.76 -0.2192 0.0134 0.2325 772.9537 0.139592 -384.637544 -384.632092 -384.631148 -384.666936 24.417 -1754.894807 -1766.584045 -1776.066961 -1637.454615 37768 gdb_37769 O1C2C3C=CC4C1C2N34 3.07492 2.283320 2.168320 0.3023 70.13 -0.2069 0.0030 0.2099 747.6262 0.127890 -400.675100 -400.669754 -400.668810 -400.704442 23.533 -1629.857364 -1640.723937 -1649.613857 -1518.763170 37769 gdb_37770 C1C2C3C=CC4C1C4C23 2.46901 2.440220 1.814300 0.5464 81.51 -0.2122 0.0250 0.2371 853.9463 0.164409 -348.760377 -348.754425 -348.753481 -348.790157 26.735 -1968.306853 -1981.460069 -1992.128977 -1837.995196 37770 gdb_37771 O1C2C3C=CC4C1C4C23 2.58804 2.515630 1.864810 1.4612 74.20 -0.2034 0.0192 0.2226 807.2477 0.139889 -384.673936 -384.668205 -384.667261 -384.703594 25.360 -1777.731114 -1789.245277 -1798.728193 -1660.457840 37771 gdb_37772 C1C2C3C=CC=CC1C23 2.68613 2.005210 1.438030 0.6616 86.45 -0.2067 -0.0231 0.1836 953.3565 0.163267 -348.737146 -348.730522 -348.729578 -348.767704 28.254 -1953.729191 -1966.460721 -1977.129629 -1823.905737 37772 gdb_37773 C1C2C3C=CC=CC1N23 2.77593 2.021220 1.460510 1.4950 83.60 -0.2179 -0.0334 0.1845 927.9661 0.151380 -364.776797 -364.770264 -364.769319 -364.807313 27.499 -1830.006379 -1841.905832 -1851.981117 -1706.533943 37773 gdb_37774 O1C2C3C=CC=CC1C23 2.74958 2.095280 1.473070 1.6746 79.38 -0.2067 -0.0371 0.1696 906.6044 0.138851 -384.652430 -384.646013 -384.645069 -384.682898 26.852 -1764.235906 -1775.319597 -1784.802513 -1647.470914 37774 gdb_37775 C1C2C3C=CC=CC2C13 3.30515 1.734110 1.309890 0.4126 87.61 -0.2085 -0.0303 0.1782 994.7342 0.163658 -348.714677 -348.708239 -348.707295 -348.745143 27.609 -1939.629691 -1952.477938 -1963.146846 -1809.748506 37775 gdb_37776 O1C2C3C=CC=CC2C13 3.36653 1.731810 1.300940 1.6791 79.52 -0.2211 -0.0425 0.1786 960.7416 0.138973 -384.626976 -384.620640 -384.619695 -384.657451 26.574 -1748.263292 -1759.397812 -1768.880100 -1631.502692 37776 gdb_37777 C1C2C3C=CCC=C1C23 2.94758 1.874310 1.407840 0.4019 85.83 -0.2103 -0.0083 0.2020 963.0779 0.161982 -348.700120 -348.693325 -348.692381 -348.730764 28.924 -1930.495043 -1943.119269 -1953.788177 -1800.725554 37777 gdb_37778 C1C=CC2C3NC(=N1)C23 3.00911 1.998740 1.479650 2.9753 77.47 -0.2178 -0.0290 0.1888 898.6524 0.138208 -380.786761 -380.780179 -380.779235 -380.817243 27.672 -1687.654708 -1698.634233 -1708.117149 -1570.538310 37778 gdb_37779 C1C=CC2C3OC(=N1)C23 3.02446 2.039240 1.491100 3.5805 72.98 -0.2268 -0.0325 0.1942 877.5359 0.126159 -400.675087 -400.668700 -400.667756 -400.705479 26.483 -1629.849206 -1640.062542 -1648.952462 -1519.413897 37779 gdb_37780 C1N2C3C=CCC=C1C23 3.01575 1.892760 1.435970 1.7599 82.27 -0.2195 -0.0230 0.1965 934.1158 0.150103 -364.732664 -364.725936 -364.724992 -364.763274 28.233 -1802.312525 -1814.089613 -1824.165525 -1678.899074 37780 gdb_37781 C1C2C3C=CCCC1C23 2.56296 1.919180 1.409730 0.4286 86.44 -0.2285 0.0224 0.2509 1000.9662 0.186512 -349.936683 -349.929614 -349.928670 -349.967680 30.004 -2078.597835 -2092.827229 -2104.682129 -1935.678895 37781 gdb_37782 C1C2C3C=CCOC1C23 2.62585 2.024310 1.471770 1.4685 79.25 -0.2363 0.0076 0.2439 940.1668 0.162463 -385.856586 -385.849784 -385.848840 -385.887369 28.528 -1892.003013 -1904.622219 -1915.291127 -1762.064725 37782 gdb_37783 C1C2C3N=COCC1C23 2.69310 2.020820 1.492200 2.3955 75.86 -0.2267 0.0258 0.2525 916.8319 0.151142 -401.920332 -401.913592 -401.912648 -401.951279 27.424 -1783.400031 -1795.168962 -1805.244874 -1659.942028 37783 gdb_37784 C1C2OCC=CC3C2N13 2.69468 2.045660 1.489020 1.3992 75.40 -0.2318 -0.0097 0.2221 913.9722 0.150774 -401.892448 -401.885763 -401.884819 -401.923151 27.692 -1765.902570 -1777.706014 -1787.781926 -1642.291454 37784 gdb_37785 C1CC2OC3C(C=C1)C23 2.61738 2.000100 1.439350 1.5511 79.59 -0.2232 0.0201 0.2433 954.3274 0.162172 -385.856334 -385.849477 -385.848533 -385.887241 28.571 -1891.844881 -1904.429574 -1915.098482 -1761.984404 37785 gdb_37786 C1OC=NC2C3OC1C23 2.75613 2.115480 1.515280 2.8014 69.26 -0.2319 0.0223 0.2542 873.5656 0.126676 -437.836079 -437.829511 -437.828566 -437.867062 25.980 -1594.197282 -1604.296412 -1613.185704 -1483.876807 37786 gdb_37787 C1C2C3CC1C=CCC23 2.36872 2.082250 1.582090 0.2626 85.80 -0.2267 0.0304 0.2571 960.0471 0.187755 -349.969510 -349.962735 -349.961791 -350.000225 29.100 -2099.197073 -2113.610954 -2125.465854 -1956.101175 37787 gdb_37788 C1C2C3CC1N=COC23 2.49635 2.223420 1.707710 2.2236 74.08 -0.2339 0.0242 0.2581 869.0910 0.152418 -401.954968 -401.948634 -401.947690 -401.985409 26.507 -1805.134433 -1817.158132 -1827.234044 -1681.358910 37788 gdb_37789 C1C2C3CC=CC1OC23 2.46837 2.145340 1.625790 1.4775 78.45 -0.2186 0.0182 0.2369 911.5367 0.163332 -385.887429 -385.880854 -385.879910 -385.918067 27.745 -1911.357273 -1924.118924 -1934.787832 -1781.327996 37789 gdb_37790 C1C=CC2OC3C1C3O2 2.57541 2.212540 1.668010 1.5973 71.06 -0.2275 0.0066 0.2341 864.2957 0.138888 -421.807135 -421.800765 -421.799821 -421.837690 26.349 -1724.638833 -1735.751390 -1745.234306 -1607.672410 37790 gdb_37791 C1C2C3CC1CC=CC23 2.41114 2.072260 1.599770 0.5007 86.12 -0.2164 0.0278 0.2443 953.1754 0.187848 -349.975710 -349.968997 -349.968053 -350.006333 29.002 -2103.087628 -2117.540416 -2129.395316 -1959.934000 37791 gdb_37792 C1C2C3CC1OC=NC23 2.54899 2.202290 1.720180 2.3796 74.36 -0.2275 0.0232 0.2507 864.4862 0.152331 -401.962556 -401.956240 -401.955296 -401.992955 26.536 -1809.895971 -1821.930966 -1832.006878 -1686.094093 37792 gdb_37793 C1C2C3OC1CC=CC23 2.50236 2.155150 1.652050 1.2825 79.14 -0.2161 0.0232 0.2393 902.2277 0.163510 -385.896745 -385.890266 -385.889322 -385.927212 27.619 -1917.203147 -1930.025039 -1940.693947 -1787.066566 37793 gdb_37794 C1C2C3OC1OC=NC23 2.65553 2.295590 1.774560 2.3437 67.05 -0.2308 0.0141 0.2449 815.3817 0.128202 -437.887161 -437.881131 -437.880187 -437.917372 24.957 -1626.251697 -1636.688427 -1645.578347 -1515.446785 37794 gdb_37795 C1C=CC2C3OC1OC23 2.59806 2.247780 1.698240 0.7878 72.21 -0.2233 0.0186 0.2418 854.1202 0.139017 -421.818232 -421.811957 -421.811013 -421.848595 26.239 -1731.602300 -1742.774471 -1752.257387 -1614.515396 37795 gdb_37796 C1C2C3CC1CCCC23 2.28231 1.986460 1.544310 0.0746 86.98 -0.2554 0.0736 0.3290 1007.2992 0.211586 -351.176439 -351.169392 -351.168447 -351.207345 30.569 -2228.704263 -2244.724567 -2257.764832 -2072.357258 37796 gdb_37797 C1C2C3CC1CCOC23 2.35011 2.090380 1.627380 1.3851 80.14 -0.2294 0.0751 0.3045 944.4674 0.187426 -387.094169 -387.087402 -387.086458 -387.124864 29.062 -2040.745864 -2055.164139 -2067.019039 -1897.381393 37797 gdb_37798 C1C2C3CC1COCC23 2.40418 2.032430 1.613270 1.2265 80.27 -0.2448 0.0722 0.3170 948.0152 0.187540 -387.096328 -387.089551 -387.088607 -387.127061 28.938 -2042.100656 -2056.512655 -2068.367555 -1898.760030 37798 gdb_37799 C1C2C3CC1OCCC23 2.37457 2.055350 1.609920 1.3260 80.28 -0.2397 0.0756 0.3153 949.1377 0.187392 -387.097740 -387.090958 -387.090013 -387.128441 29.163 -2042.986699 -2057.395561 -2069.249833 -1899.625993 37799 gdb_37800 C1C2C3CC1OCCN23 2.42713 2.108270 1.663190 0.8207 77.24 -0.2201 0.0859 0.3059 915.4221 0.175249 -403.133479 -403.126805 -403.125860 -403.164087 28.425 -1916.809072 -1930.396524 -1941.657801 -1779.767381 37800 gdb_37801 C1C2C3CC1OCOC23 2.44387 2.170230 1.699770 2.0280 72.92 -0.2431 0.0764 0.3195 887.2554 0.163667 -423.021804 -423.015385 -423.014441 -423.052233 27.404 -1859.002943 -1871.861857 -1882.530765 -1728.586492 37801 gdb_37802 C1C2C3CCCC1OC23 2.38321 2.054690 1.594860 1.2451 79.76 -0.2218 0.0731 0.2949 954.8340 0.187363 -387.097938 -387.091092 -387.090148 -387.128759 29.167 -2043.110946 -2057.479647 -2069.334547 -1899.825541 37802 gdb_37803 C1C2C3CCOC1CN23 2.46073 2.068110 1.625810 0.6567 76.73 -0.2222 0.0767 0.2989 923.7226 0.175584 -403.133369 -403.126672 -403.125728 -403.164073 28.352 -1916.740046 -1930.313065 -1941.574969 -1779.758596 37803 gdb_37804 C1C2C3CCOC1OC23 2.48371 2.138840 1.665680 1.9318 72.86 -0.2408 0.0762 0.3171 896.3169 0.163423 -423.026019 -423.019486 -423.018541 -423.056594 27.592 -1861.647893 -1874.435271 -1885.103552 -1731.323059 37804 gdb_37805 C1C2C3COCC1CN23 2.48603 2.052260 1.629510 1.8858 76.67 -0.2228 0.0691 0.2920 922.3231 0.175640 -403.131539 -403.124816 -403.123872 -403.162324 28.185 -1915.591704 -1929.148409 -1940.410313 -1778.661083 37805 gdb_37806 C1C2C3COCC1OC23 2.51207 2.086740 1.652930 2.1474 73.07 -0.2291 0.0678 0.2969 901.1120 0.163214 -423.012176 -423.005599 -423.004655 -423.042823 27.537 -1852.961286 -1865.721054 -1876.389962 -1722.681632 37806 gdb_37807 C1C2C3OC1CCOC23 2.45691 2.156030 1.680710 0.7320 72.91 -0.2269 0.0742 0.3010 893.8466 0.163181 -423.013769 -423.007193 -423.006249 -423.044397 27.680 -1853.960908 -1866.721303 -1877.390211 -1723.669332 37807 gdb_37808 C1CC2C3OC(C1)OC23 2.46383 2.137800 1.644700 1.1470 72.88 -0.2255 0.0791 0.3047 904.6805 0.162951 -423.021915 -423.015277 -423.014333 -423.052642 27.764 -1859.072596 -1871.794086 -1882.462994 -1728.843143 37808 gdb_37809 C1CC2OC3C(O2)C3O1 2.53686 2.226940 1.714980 0.7231 66.01 -0.2300 0.0712 0.3012 849.5759 0.138823 -458.933468 -458.927115 -458.926171 -458.963972 26.248 -1667.238075 -1678.360672 -1687.843588 -1549.983626 37809 gdb_37810 C1OCC2OC3C1C3O2 2.59974 2.169280 1.704530 1.4084 66.16 -0.2334 0.0741 0.3074 852.0556 0.138814 -458.935063 -458.928681 -458.927736 -458.965656 26.130 -1668.238952 -1679.343351 -1688.825639 -1551.040351 37810 gdb_37811 C1C2C3CC22C=CCC132 2.99320 1.953860 1.733650 0.3702 84.45 -0.2380 0.0120 0.2500 886.3240 0.161758 -348.667671 -348.661338 -348.660393 -348.697803 27.688 -1910.133003 -1923.047139 -1933.715419 -1780.042230 37811 gdb_37812 C1C2C3CC22N=COC132 3.12895 2.119190 1.822600 1.4631 71.55 -0.2480 -0.0008 0.2472 805.8861 0.126555 -400.646716 -400.640859 -400.639914 -400.676515 25.015 -1612.046148 -1622.592064 -1631.481357 -1501.238726 37812 gdb_37813 C1C2C3OC22C=CCC132 3.04821 2.004880 1.746580 1.9748 76.44 -0.2243 -0.0061 0.2182 848.7534 0.137427 -384.582831 -384.576642 -384.575698 -384.612932 26.509 -1720.561907 -1731.788671 -1741.271587 -1603.566619 37813 gdb_37814 C1C2C3OC22CC=CC132 3.06581 2.010530 1.740050 1.7586 76.77 -0.2255 0.0054 0.2309 848.8989 0.137353 -384.583920 -384.577738 -384.576793 -384.614008 26.519 -1721.245264 -1732.476420 -1741.958709 -1604.241819 37814 gdb_37815 C1C2N3CC22C=CCC132 3.09505 1.950310 1.749310 1.9335 80.47 -0.2193 0.0024 0.2217 865.1328 0.149840 -364.694231 -364.687947 -364.687002 -364.724346 27.138 -1778.195471 -1790.251174 -1800.326459 -1654.471404 37815 gdb_37816 C1C2N3CC22CC=CC132 3.09921 1.948080 1.746620 2.2264 80.71 -0.2175 -0.0016 0.2159 866.0089 0.149866 -364.695217 -364.688936 -364.687992 -364.725328 27.120 -1778.814195 -1790.871780 -1800.947692 -1655.087618 37816 gdb_37817 C1C=CC23NC4C2NC134 3.06007 2.014380 1.749790 1.3933 76.83 -0.2205 -0.0038 0.2167 843.8443 0.138957 -380.737675 -380.731557 -380.730612 -380.767722 26.258 -1656.852801 -1668.123490 -1677.605778 -1539.463437 37817 gdb_37818 C1C=CC23NC4C2OC134 3.08749 2.039570 1.748790 0.8828 73.12 -0.2300 -0.0033 0.2267 828.6670 0.125790 -400.615672 -400.609586 -400.608642 -400.645723 25.857 -1592.565759 -1602.967975 -1611.857895 -1481.916469 37818 gdb_37819 C1C=CC23OC4C2NC134 3.07867 2.034850 1.744190 1.9652 72.71 -0.2265 -0.0154 0.2111 828.7342 0.125910 -400.615157 -400.609078 -400.608134 -400.645219 25.792 -1592.242592 -1602.649201 -1611.539121 -1481.600205 37819 gdb_37820 C1C=CC23OC4C2OC134 3.10339 2.060560 1.741330 1.1165 69.15 -0.2338 -0.0159 0.2179 813.8102 0.112667 -420.492217 -420.486164 -420.485220 -420.522291 25.402 -1527.367574 -1536.901945 -1545.198869 -1423.470281 37820 gdb_37821 C1C2C3CC22CCCC132 2.83312 1.831000 1.665380 0.3759 85.90 -0.2471 0.0869 0.3340 947.2005 0.185297 -349.878359 -349.871442 -349.870498 -349.909384 29.484 -2041.999000 -2056.323775 -2068.178675 -1899.097630 37821 gdb_37822 C1C2C3CC22COCC132 2.94844 1.872010 1.693440 1.5740 78.81 -0.2420 0.0845 0.3265 897.4914 0.161498 -385.794083 -385.787333 -385.786389 -385.825421 27.761 -1852.781818 -1865.433655 -1876.102563 -1723.191797 37822 gdb_37823 C1C2C3CC22OCCC132 2.92307 1.922260 1.724090 1.4648 78.68 -0.2451 0.0813 0.3263 892.4714 0.161353 -385.798381 -385.791752 -385.790808 -385.829081 27.944 -1855.478852 -1868.206617 -1878.875525 -1725.488480 37823 gdb_37824 C1C2C3CC22OCOC132 3.01727 2.009590 1.777030 0.7345 71.22 -0.2566 0.0675 0.3241 841.7595 0.137251 -421.716807 -421.710344 -421.709400 -421.747654 26.436 -1667.957200 -1679.011399 -1688.494315 -1551.174010 37824 gdb_37825 C1C2C3OC22CCCC132 2.88503 1.885250 1.676160 1.8007 78.10 -0.2232 0.0767 0.2999 907.6338 0.161002 -385.795314 -385.788583 -385.787638 -385.826145 28.324 -1853.554282 -1866.218041 -1876.886322 -1723.646114 37825 gdb_37826 C1C2C3OC22CCOC132 2.99652 1.989970 1.726290 1.7875 71.16 -0.2281 0.0705 0.2986 853.3377 0.137029 -421.713066 -421.706670 -421.705726 -421.743507 26.743 -1665.609689 -1676.705931 -1686.188847 -1548.571730 37826 gdb_37827 C1C2C3OC22COCC132 3.01232 1.926320 1.702190 2.0214 71.06 -0.2360 0.0703 0.3063 858.8989 0.137136 -421.708691 -421.702196 -421.701251 -421.739421 26.601 -1662.864337 -1673.898455 -1683.380744 -1546.007728 37827 gdb_37828 C1C2N3CC22CCCC132 2.92531 1.825260 1.680960 2.0348 82.09 -0.2167 0.0716 0.2883 926.2027 0.173322 -365.906631 -365.899736 -365.898792 -365.937689 28.992 -1911.135763 -1924.585163 -1935.847067 -1774.632475 37828 gdb_37829 C1C2N3CC22COCC132 3.04993 1.869380 1.705310 1.3403 75.15 -0.2278 0.0661 0.2939 876.7770 0.149372 -401.820257 -401.813558 -401.812614 -401.851402 27.314 -1720.602068 -1732.396727 -1742.472639 -1597.268311 37829 gdb_37830 C1C2N3CC22OCCC132 3.01280 1.913040 1.727440 1.4677 75.15 -0.2340 0.0610 0.2949 874.2425 0.149440 -401.826795 -401.820204 -401.819260 -401.857498 27.403 -1724.704721 -1736.567152 -1746.643064 -1601.093606 37830 gdb_37831 C1CC23NC4C2NC34C1 2.89491 1.891920 1.672160 1.6465 78.30 -0.2200 0.0651 0.2851 904.3669 0.162407 -381.948769 -381.942061 -381.941117 -381.979639 28.164 -1788.973566 -1801.651130 -1812.320038 -1658.729680 37831 gdb_37832 C1CC23NC4C2OC34C1 2.91254 1.914080 1.667620 1.9087 74.24 -0.2231 0.0554 0.2785 888.1686 0.149393 -401.826403 -401.819784 -401.818840 -401.857133 27.690 -1724.458738 -1736.303598 -1746.379510 -1600.864565 37832 gdb_37833 C1CC23OC4C2OC34C1 2.94329 1.945730 1.674460 0.9702 70.76 -0.2305 0.0521 0.2826 869.5024 0.136299 -421.705238 -421.698689 -421.697745 -421.735894 27.226 -1660.697548 -1671.697781 -1681.180697 -1543.794504 37833 gdb_37834 C1OCC23NC4C2NC134 3.02230 1.936020 1.700740 1.9133 71.21 -0.2306 0.0601 0.2907 854.8435 0.138651 -417.862321 -417.855880 -417.854936 -417.893025 26.403 -1598.393435 -1609.460811 -1618.943727 -1481.160321 37834 gdb_37835 C1OCC23OC4C2NC134 3.04264 1.954910 1.696610 0.8027 67.24 -0.2340 0.0529 0.2869 839.2950 0.125482 -437.739013 -437.732626 -437.731681 -437.769662 25.974 -1533.287494 -1543.500203 -1552.389495 -1422.757431 37835 gdb_37836 C1OCC23OC4C2OC134 3.06680 1.968470 1.698590 1.0465 63.77 -0.2437 0.0427 0.2865 824.9490 0.112086 -457.615325 -457.608872 -457.607928 -457.646267 25.610 -1467.943099 -1477.225839 -1485.522763 -1364.334460 37836 gdb_37837 C1C2C3C4=CCC13N2C4 3.09314 2.313340 1.726110 0.8731 82.29 -0.2035 -0.0395 0.1641 829.6713 0.150070 -364.656459 -364.650481 -364.649536 -364.686170 26.601 -1754.493201 -1766.740922 -1776.816206 -1630.515621 37837 gdb_37838 C1C2C3CC4=CCC13C24 3.01498 2.265620 1.677660 1.0424 85.14 -0.1978 -0.0299 0.1679 858.4816 0.162134 -348.625661 -348.619670 -348.618726 -348.655381 27.029 -1883.771350 -1896.900094 -1907.569002 -1753.422043 37838 gdb_37839 C1C2C3OC4=NCC13C24 3.22027 2.324680 1.724910 3.8201 72.50 -0.2156 -0.0529 0.1627 794.5564 0.125557 -400.582743 -400.576997 -400.576052 -400.612346 25.186 -1571.902515 -1582.518085 -1591.407377 -1460.972101 37839 gdb_37840 C1C=C2CC3C4OC13C24 3.03398 2.333100 1.708550 1.5770 77.31 -0.2053 -0.0399 0.1654 816.0286 0.137460 -384.531966 -384.526101 -384.525157 -384.561625 26.085 -1688.643662 -1700.073738 -1709.556654 -1571.371015 37840 gdb_37841 C1N2C3CC4=CCC13C24 3.08555 2.292880 1.693510 1.8816 81.43 -0.2050 -0.0387 0.1663 836.1845 0.150273 -364.651251 -364.645335 -364.644391 -364.680936 26.394 -1751.225134 -1763.511761 -1773.587673 -1627.231238 37841 gdb_37842 C1N=C2NC3C4NC13C24 3.18025 2.354000 1.742550 3.3860 73.38 -0.2116 -0.0524 0.1592 786.4558 0.127159 -396.736093 -396.730441 -396.729497 -396.765621 24.918 -1507.255910 -1517.929838 -1526.819758 -1395.918243 37842 gdb_37843 C1N=C2NC3C4OC13C24 3.18180 1.685000 1.158380 2.8273 71.95 -0.2170 -0.0227 0.1943 993.2131 0.114910 -416.837444 -416.830685 -416.829741 -416.868646 26.655 -1583.125513 -1592.216236 -1600.513160 -1479.575861 37843 gdb_37844 C1N=C2OC3C4NC13C24 3.23499 2.368520 1.755400 3.2886 69.38 -0.2180 -0.0602 0.1578 769.1063 0.113917 -416.611413 -416.605780 -416.604836 -416.640947 24.547 -1441.289027 -1451.086325 -1459.383249 -1336.692689 37844 gdb_37845 C1N=C2OC3C4OC13C24 3.24696 1.690190 1.169030 2.3655 67.23 -0.2407 -0.0334 0.2073 971.8214 0.102270 -436.706530 -436.699958 -436.699014 -436.737640 25.527 -1513.246739 -1521.566253 -1529.270181 -1416.376919 37845 gdb_37846 C1C2C3CC4C(CN24)N13 2.62827 2.608660 2.026350 0.2903 76.97 -0.1972 0.0843 0.2815 798.5528 0.165085 -381.996231 -381.990801 -381.989856 -382.025565 25.019 -1818.756398 -1832.235919 -1842.904199 -1687.548659 37846 gdb_37847 C1C2C3CC4C1C2CC34 2.48697 2.483350 1.907600 0.1932 83.71 -0.2670 0.0887 0.3557 858.2247 0.188646 -349.940969 -349.935316 -349.934371 -349.970443 26.578 -2081.287338 -2096.405285 -2108.259558 -1937.412702 37847 gdb_37848 C1C2C3CC4C1C2OC34 2.55042 2.542080 1.970950 1.2329 75.67 -0.2489 0.0836 0.3325 812.6477 0.164906 -385.872637 -385.867258 -385.866314 -385.901962 25.003 -1902.075160 -1915.587312 -1926.256220 -1771.221964 37848 gdb_37849 C1C2C3CC4C2OC4C13 2.60419 2.525450 1.948060 1.7357 76.03 -0.2348 0.0667 0.3015 813.6333 0.164509 -385.866284 -385.860837 -385.859892 -385.895658 25.171 -1898.088596 -1911.558076 -1922.226357 -1767.266147 37849 gdb_37850 C1C2C3OC2C2OC3C12 2.68677 2.584310 1.971110 3.0809 68.54 -0.2265 0.0390 0.2656 774.6306 0.140299 -421.779917 -421.774673 -421.773729 -421.809210 23.713 -1707.559293 -1719.378425 -1728.861341 -1589.800954 37850 gdb_37851 C1C2C3OC4C1C2OC34 2.66739 2.589080 2.013330 0.7997 68.20 -0.2468 0.0577 0.3045 768.5953 0.140710 -421.796169 -421.791003 -421.790059 -421.825391 23.565 -1717.757569 -1729.625647 -1739.108563 -1599.954677 37851 gdb_37852 C1C2C3OC4C3CN2C14 2.65517 2.603400 1.995470 1.0933 72.22 -0.2119 0.0559 0.2678 785.4109 0.152761 -401.902840 -401.897507 -401.896563 -401.932147 24.368 -1772.423643 -1785.075480 -1795.151392 -1647.936525 37852 gdb_37853 N1C2C3NC4C1C2OC34 2.68306 2.598590 2.015050 1.9293 68.33 -0.2277 0.0537 0.2814 764.0451 0.142307 -417.953475 -417.948370 -417.947426 -417.982653 23.401 -1655.593390 -1667.499118 -1676.982034 -1537.402698 37853 gdb_37854 N1C2C3NC4C2OC4C13 2.69983 2.594520 2.005480 1.8821 68.49 -0.2252 0.0451 0.2704 764.5442 0.142212 -417.954095 -417.948968 -417.948024 -417.983281 23.522 -1655.982446 -1667.874369 -1677.357285 -1537.796773 37854 gdb_37855 N1C2C3OC2C2OC3C12 2.72761 2.622650 2.010580 2.9233 64.92 -0.2256 0.0350 0.2606 749.1727 0.129032 -437.825569 -437.820488 -437.819544 -437.854749 23.017 -1587.602163 -1598.634398 -1607.524318 -1476.150289 37855 gdb_37856 N1C2C3OC4C1C2OC34 2.72595 2.621310 2.033670 0.6383 64.50 -0.2336 0.0386 0.2722 745.1672 0.129533 -437.837056 -437.832050 -437.831106 -437.866197 22.643 -1594.810358 -1605.889657 -1614.779577 -1483.334012 37856 gdb_37857 O1C2C3OC4C1C2OC34 2.75469 2.649040 2.038950 1.5642 60.94 -0.2364 0.0274 0.2638 729.8000 0.116360 -457.708038 -457.703085 -457.702140 -457.737168 22.111 -1526.121341 -1536.345345 -1544.641641 -1421.375656 37857 gdb_37858 C1C2C3CC4C1C4CC23 2.36436 2.024250 2.023620 0.0007 83.60 -0.2375 0.0798 0.3173 898.6983 0.188796 -349.970721 -349.964428 -349.963484 -350.000836 27.912 -2099.956986 -2114.673327 -2126.528227 -1956.484583 37858 gdb_37859 C1C2C3CC4C1C4OC23 2.42053 2.108960 2.091980 1.2521 75.97 -0.2030 0.0756 0.2786 850.1503 0.164436 -385.880744 -385.874662 -385.873718 -385.910748 26.591 -1907.162376 -1920.233388 -1930.902296 -1776.735258 37859 gdb_37860 C1C2C3OC4C1C4OC23 2.47628 2.178310 2.174820 1.1791 68.45 -0.1978 0.0604 0.2583 803.3376 0.139927 -421.785824 -421.779936 -421.778992 -421.815727 25.329 -1711.265989 -1722.681005 -1732.163921 -1593.890430 37860 gdb_37861 N1C2C3NC4C1C4NC23 2.46917 2.180660 2.133360 1.6186 72.43 -0.1631 0.0616 0.2248 817.0753 0.154269 -398.066027 -398.060034 -398.059090 -398.095936 26.290 -1713.949845 -1726.186898 -1736.262810 -1589.480297 37861 gdb_37862 N1C2C3NC4C1C4OC23 2.48760 2.204430 2.172080 1.2190 68.43 -0.1773 0.0561 0.2334 797.4454 0.141387 -417.940603 -417.934703 -417.933758 -417.970501 25.509 -1647.516094 -1658.922953 -1668.405241 -1529.777208 37862 gdb_37863 N1C2C3OC4C1C4OC23 2.51207 2.245950 2.196130 1.1085 64.83 -0.1846 0.0459 0.2305 777.4384 0.128248 -437.813525 -437.807710 -437.806766 -437.843388 24.837 -1580.044444 -1590.616088 -1599.506008 -1469.021159 37863 gdb_37864 O1C2C3OC4C1C4OC23 2.53267 2.251570 2.251350 0.0005 61.13 -0.2038 0.0308 0.2346 758.4804 0.115147 -457.685082 -457.679336 -457.678392 -457.714940 24.167 -1511.716244 -1521.442634 -1529.739558 -1407.427386 37864 gdb_37865 C1C2C3C4CN2C13C=C4 3.24242 2.207420 1.789100 1.4064 79.52 -0.2308 0.0029 0.2337 822.4141 0.151545 -364.736184 -364.730498 -364.729554 -364.765677 25.736 -1804.521356 -1816.952310 -1827.028222 -1680.406979 37865 gdb_37866 C1C2C3CC4C=CC13C24 3.15158 2.161260 1.737790 0.2569 83.07 -0.2286 0.0150 0.2436 851.5250 0.163610 -348.701467 -348.695714 -348.694770 -348.731016 26.272 -1931.340298 -1944.618388 -1955.287296 -1800.883687 37866 gdb_37867 C1C2C3CC4C=CC13N24 3.18848 2.234630 1.786180 1.5980 79.31 -0.2236 0.0083 0.2318 823.9806 0.151475 -364.740070 -364.734380 -364.733436 -364.769569 25.770 -1806.959856 -1819.388299 -1829.464211 -1682.849244 37867 gdb_37868 C1C2C3OC22C=CC1C32 3.18199 2.211630 1.762510 2.2774 74.94 -0.2234 0.0012 0.2246 810.9234 0.138831 -384.602849 -384.597204 -384.596260 -384.632355 25.375 -1733.123382 -1744.691511 -1754.174427 -1615.754726 37868 gdb_37869 C1C2C3OC4C=CC13C24 3.29112 2.218920 1.784720 1.3023 75.56 -0.2344 0.0022 0.2366 805.9731 0.139346 -384.622770 -384.617227 -384.616283 -384.652196 24.954 -1745.623989 -1757.256123 -1766.739039 -1628.205132 37869 gdb_37870 C1N2C3CC4C=CC13C24 3.22220 2.189980 1.754590 1.7147 79.08 -0.2198 0.0055 0.2252 828.8461 0.151778 -364.725839 -364.720157 -364.719213 -364.755358 25.631 -1798.029776 -1810.463239 -1820.539151 -1673.931713 37870 gdb_37871 N1C2C3OC4C=CC13C24 3.30620 2.247120 1.799540 0.5447 71.77 -0.2320 -0.0056 0.2264 783.9827 0.127701 -400.649364 -400.643916 -400.642972 -400.678743 24.343 -1613.707792 -1624.510359 -1633.400279 -1502.636816 37871 gdb_37872 O1C2C3OC4C=CC13C24 3.31973 2.269990 1.812420 1.3679 67.72 -0.2354 -0.0128 0.2226 765.6777 0.114453 -420.520855 -420.515432 -420.514488 -420.550227 24.036 -1545.338176 -1555.267879 -1563.564803 -1441.000372 37872 gdb_37873 C1C2C3C4CC(CN24)N13 2.96241 2.225300 2.180100 0.2095 76.54 -0.1966 0.0920 0.2886 792.1110 0.165128 -382.010858 -382.005468 -382.004524 -382.040147 24.878 -1827.934972 -1841.439593 -1852.108501 -1696.698995 37873 gdb_37874 C1C2C3C4CN2CC4N13 2.96634 2.229100 2.152230 0.9112 75.74 -0.2033 0.0842 0.2875 792.7650 0.165437 -382.011718 -382.006367 -382.005423 -382.040989 24.750 -1828.474630 -1842.003724 -1852.672632 -1697.227357 37874 gdb_37875 C1C2C3C4OC2CC4N13 2.99278 2.178770 2.152600 1.0971 71.81 -0.2183 0.0831 0.3014 781.9294 0.153092 -401.906110 -401.900844 -401.899900 -401.935369 24.137 -1774.475598 -1787.169477 -1797.245389 -1649.958359 37875 gdb_37876 C1C2C3CC1C1OC2C31 2.89235 2.172180 2.099250 1.6631 75.54 -0.2329 0.0757 0.3086 806.6571 0.164606 -385.872454 -385.867043 -385.866099 -385.901792 25.060 -1901.960326 -1915.452397 -1926.121305 -1771.115287 37876 gdb_37877 C1C2C3CC4CC3C2C14 2.82270 2.097490 2.046020 0.1029 83.27 -0.2599 0.0882 0.3481 852.8822 0.188560 -349.948063 -349.942422 -349.941478 -349.977514 26.565 -2085.738887 -2100.864364 -2112.719264 -1941.849818 37877 gdb_37878 C1C2C3CC4OC3C2C14 2.92082 2.130690 2.101920 1.4149 75.52 -0.2452 0.0840 0.3291 809.4815 0.164768 -385.873709 -385.868318 -385.867374 -385.903038 25.013 -1902.747850 -1916.252471 -1926.921379 -1771.897163 37878 gdb_37879 C1C2C3OC1C1OC3C21 3.02694 2.227910 2.147100 2.6368 68.59 -0.2266 0.0620 0.2886 764.5896 0.140347 -421.790918 -421.785720 -421.784776 -421.820154 23.610 -1714.462520 -1726.310517 -1735.793433 -1596.668413 37879 gdb_37880 C1C2C3OC4C3C2OC14 2.99285 2.212610 2.154610 0.9660 67.91 -0.2333 0.0644 0.2976 763.6086 0.140613 -421.795740 -421.790565 -421.789621 -421.824960 23.581 -1717.488368 -1729.350798 -1738.833714 -1599.684221 37880 gdb_37881 C1C2C3OC4C3N2CC14 2.96034 2.236500 2.152800 0.9241 71.80 -0.2298 0.0662 0.2959 777.9622 0.153001 -401.909902 -401.904625 -401.903681 -401.939164 24.137 -1776.855112 -1789.542089 -1799.618001 -1652.339756 37881 gdb_37882 C1C2C3OC4CC3C2C14 2.94976 2.170090 2.101930 1.4229 76.18 -0.2401 0.0832 0.3232 806.6633 0.164471 -385.874545 -385.869104 -385.868160 -385.903898 25.144 -1903.272448 -1916.745693 -1927.414601 -1772.436821 37882 gdb_37883 C1C2C3OC4CC3N2C14 3.00810 2.218730 2.160380 0.4578 72.41 -0.2153 0.0801 0.2954 780.1223 0.152743 -401.914285 -401.908928 -401.907984 -401.943602 24.352 -1779.605484 -1792.242260 -1802.318172 -1655.124641 37883 gdb_37884 C1C2C3OC4OC3C2C14 3.05286 2.212060 2.161080 1.8919 68.27 -0.2589 0.0755 0.3344 763.5553 0.140739 -421.803146 -421.797990 -421.797046 -421.832357 23.447 -1722.135700 -1734.010052 -1743.492968 -1604.325905 37884 gdb_37885 N1C2C3OC4OC3C2C14 3.09323 2.252950 2.190080 0.9842 64.37 -0.2269 0.0647 0.2916 738.9376 0.129576 -437.843556 -437.838556 -437.837612 -437.872681 22.563 -1598.889167 -1609.972231 -1618.862151 -1487.402780 37885 gdb_37886 O1C2C3OC4OC3C2C14 3.13530 2.276240 2.203740 2.1549 60.75 -0.2369 0.0505 0.2874 721.9446 0.116482 -457.717094 -457.712173 -457.711229 -457.746189 21.961 -1531.804062 -1542.048147 -1550.345071 -1427.036415 37886 gdb_37887 C1C2C3C4CN2C13CO4 3.19084 2.119560 1.742550 1.5433 74.40 -0.2297 0.0912 0.3209 834.5646 0.151445 -401.870539 -401.864689 -401.863744 -401.900336 25.659 -1752.154475 -1764.481889 -1774.557174 -1627.974837 37887 gdb_37888 C1C2C3CC4CCC13C24 2.94697 2.047680 1.651880 0.2357 85.20 -0.2641 0.0931 0.3572 913.0531 0.187486 -349.920099 -349.913898 -349.912953 -349.950159 27.765 -2068.191225 -2082.965297 -2094.819570 -1924.684310 37888 gdb_37889 C1C2C3CC4COC13C24 3.01015 2.147840 1.710170 1.4830 77.69 -0.2304 0.0952 0.3256 861.1343 0.163276 -385.835649 -385.829703 -385.828759 -385.865522 26.356 -1878.864857 -1892.021211 -1902.690119 -1748.355536 37889 gdb_37890 C1C2C3CC4OCC13C24 3.08181 2.090810 1.689410 1.5530 78.05 -0.2377 0.0993 0.3370 864.2201 0.163516 -385.837232 -385.831297 -385.830353 -385.867100 26.231 -1879.858204 -1893.021461 -1903.690369 -1749.345745 37890 gdb_37891 C1C2C3OC4CCC13C24 3.08040 2.097810 1.691270 1.4954 77.74 -0.2285 0.0987 0.3272 867.2124 0.163279 -385.843436 -385.837445 -385.836501 -385.873364 26.440 -1883.751270 -1896.879386 -1907.548294 -1753.276461 37891 gdb_37892 C1C2C3OC4COC13C24 3.13519 2.206710 1.747870 1.4905 70.28 -0.2247 0.0846 0.3093 816.3211 0.139051 -421.755561 -421.749847 -421.748903 -421.785275 25.003 -1692.275684 -1703.799887 -1713.282803 -1574.781526 37892 gdb_37893 C1C2C3OC4OCC13C24 3.22937 2.140640 1.731350 2.5007 70.21 -0.2408 0.0885 0.3293 819.2316 0.139533 -421.764882 -421.759208 -421.758264 -421.794586 24.733 -1698.124695 -1709.673998 -1719.156914 -1580.624262 37893 gdb_37894 C1CC23OC4C2CC1C34 2.95953 2.104370 1.670230 2.2245 77.11 -0.2235 0.0726 0.2961 871.9320 0.162819 -385.823448 -385.817360 -385.816416 -385.853459 26.862 -1871.208620 -1884.275868 -1894.944776 -1740.785895 37894 gdb_37895 C1CC23OC4C2CN1C34 3.07493 2.147480 1.715160 1.5710 73.34 -0.2141 0.0622 0.2763 839.9493 0.151100 -401.848540 -401.842615 -401.841671 -401.878398 26.052 -1738.349905 -1750.630256 -1760.706168 -1614.208544 37895 gdb_37896 C1CC23OC4C2OC1C34 3.08508 2.156820 1.710920 1.7183 69.82 -0.2335 0.0623 0.2959 826.5536 0.138512 -421.743417 -421.737547 -421.736602 -421.773292 25.512 -1684.655215 -1696.081526 -1705.563814 -1567.262086 37896 gdb_37897 C1N2C3CC4CCC13C24 3.00583 2.072500 1.665800 1.9228 81.33 -0.2167 0.0855 0.3022 890.7113 0.175685 -365.945256 -365.939119 -365.938175 -365.975295 27.162 -1935.373298 -1949.298350 -1960.560254 -1798.230578 37897 gdb_37898 C1N2C3CC4COC13C24 3.07200 2.167660 1.721630 1.1490 74.04 -0.2353 0.0767 0.3119 839.9860 0.151415 -401.861552 -401.855656 -401.854712 -401.891418 25.757 -1746.515052 -1758.813601 -1768.889513 -1622.378711 37898 gdb_37899 C1N2C3CC4OCC13C24 3.14863 2.114860 1.704330 1.2389 74.35 -0.2273 0.0836 0.3109 842.0265 0.151616 -401.860624 -401.854750 -401.853806 -401.890466 25.658 -1745.932723 -1758.245077 -1768.320990 -1621.781323 37899 gdb_37900 C1OC2CC3C4OC13C24 3.09777 2.147960 1.710920 1.4865 70.19 -0.2354 0.0630 0.2984 823.4262 0.138684 -421.737229 -421.731390 -421.730445 -421.767062 25.385 -1680.772189 -1692.217953 -1701.700242 -1563.352705 37900 gdb_37901 C1OC2OC3C4NC13C24 3.24035 2.171120 1.743720 2.0560 66.46 -0.2392 0.0607 0.3000 797.0792 0.127857 -437.789380 -437.783791 -437.782846 -437.819042 24.176 -1564.893239 -1575.606701 -1584.495993 -1453.743825 37901 gdb_37902 C1OC2OC3C4OC13C24 3.23856 2.200680 1.753390 0.7782 62.55 -0.2459 0.0469 0.2928 779.0191 0.114595 -457.661005 -457.655439 -457.654495 -457.690662 23.863 -1496.607710 -1506.447051 -1514.743975 -1392.192722 37902 gdb_37903 C1C2C3C1C1=CCN2C31 3.08564 2.208380 2.038350 1.2091 79.34 -0.1977 -0.0348 0.1629 793.5455 0.150777 -364.689510 -364.683783 -364.682839 -364.719056 25.642 -1775.233001 -1787.638227 -1797.714139 -1651.151882 37903 gdb_37904 C1C2C3C4C(CC=C24)N13 3.08702 2.187780 2.035190 0.6678 80.31 -0.2013 -0.0348 0.1664 795.9590 0.150515 -364.688049 -364.682281 -364.681336 -364.717638 25.722 -1774.316210 -1786.695708 -1796.770993 -1650.262074 37904 gdb_37905 C1C2C3CC=C4C1C2C34 3.03746 2.112880 1.962880 0.8848 83.66 -0.2072 -0.0222 0.1851 828.3288 0.162451 -348.659595 -348.653739 -348.652795 -348.689243 26.444 -1905.065241 -1918.278698 -1928.947606 -1774.670753 37905 gdb_37906 C1C2C3CC=C4C1N2C34 3.12202 2.136720 1.985370 1.8584 79.43 -0.2187 -0.0307 0.1880 805.8757 0.151159 -364.701512 -364.695753 -364.694809 -364.731139 25.489 -1782.764364 -1795.149509 -1805.225421 -1658.734073 37906 gdb_37907 C1C=C2C3OC4C1C2C34 3.12244 2.173490 2.033150 1.2980 76.42 -0.2120 -0.0358 0.1762 782.9804 0.138278 -384.578459 -384.572762 -384.571817 -384.608062 25.092 -1717.818438 -1729.353936 -1738.836224 -1600.510650 37907 gdb_37908 C1N=C2C3OC4C1N2C34 3.31872 2.254180 2.086500 3.0304 68.12 -0.2334 -0.0430 0.1905 736.4197 0.115505 -416.687162 -416.681791 -416.680847 -416.716576 23.038 -1488.822206 -1498.783911 -1507.080835 -1384.150567 37908 gdb_37909 C1C2C3CC=CC=C1C23 3.00807 1.886770 1.407390 0.6507 86.18 -0.2116 -0.0154 0.1962 955.8691 0.161917 -348.703106 -348.696368 -348.695424 -348.733648 28.858 -1932.368785 -1945.028779 -1955.697687 -1802.535290 37909 gdb_37910 C1N2C3CC=CC=C1C23 3.07895 1.904330 1.432400 1.4841 82.37 -0.2200 -0.0254 0.1946 927.8053 0.150038 -364.736441 -364.729774 -364.728830 -364.766955 28.154 -1804.682626 -1816.497993 -1826.573905 -1681.208935 37910 gdb_37911 C1C2C3CC=CCC1C23 2.45044 1.935390 1.363890 0.3537 86.63 -0.2281 0.0377 0.2658 1021.4621 0.186111 -349.932891 -349.925591 -349.924647 -349.964575 30.131 -2076.218321 -2090.302760 -2102.157660 -1933.730479 37911 gdb_37912 C1C2C3CN=COC1C23 2.65134 2.037810 1.457470 2.3831 74.99 -0.2318 0.0336 0.2654 925.6617 0.150904 -401.920210 -401.913305 -401.912360 -401.952037 27.538 -1783.323475 -1794.988867 -1805.064151 -1660.417679 37912 gdb_37913 C1C2C3OC=NCC1C23 2.63989 2.045800 1.464090 2.4145 75.54 -0.2341 0.0339 0.2681 925.1971 0.150835 -401.918435 -401.911626 -401.910682 -401.949558 27.554 -1782.209646 -1793.935279 -1804.011191 -1658.862085 37913 gdb_37914 C1C2OC=NCC3C2N13 2.72831 2.061650 1.478460 0.8736 71.17 -0.2396 0.0230 0.2625 897.9114 0.139370 -417.956795 -417.950143 -417.949199 -417.987843 26.640 -1657.676720 -1668.611692 -1678.094608 -1540.659469 37914 gdb_37915 C1C=CCC2OC3C1C23 2.64983 1.969120 1.405070 1.4486 78.78 -0.2313 0.0268 0.2581 963.8600 0.161868 -385.852216 -385.845160 -385.844215 -385.884006 28.658 -1889.260799 -1901.720618 -1912.388898 -1759.954412 37915 gdb_37916 C1N=COC2C3OC1C23 2.69572 2.146750 1.496540 2.9585 68.77 -0.2322 0.0287 0.2609 878.8056 0.126459 -437.834429 -437.827866 -437.826922 -437.865364 26.083 -1593.161892 -1603.264160 -1612.154080 -1482.811297 37916 gdb_37917 C1C2C3CC=CCC2C13 3.00320 1.667450 1.244850 0.0699 88.30 -0.2337 0.0391 0.2728 1063.8787 0.186519 -349.912865 -349.905896 -349.904952 -349.944069 29.320 -2063.651825 -2077.943970 -2089.798870 -1920.862780 37917 gdb_37918 C1C2C3CN=COC2C13 3.23895 1.761720 1.331120 2.2146 76.70 -0.2409 0.0331 0.2740 965.5600 0.151351 -401.902911 -401.896385 -401.895441 -401.933803 26.774 -1772.468196 -1784.371415 -1794.447327 -1648.975680 37918 gdb_37919 C1C=CCC2C3OC2C13 3.04732 1.666330 1.236510 1.9213 80.47 -0.2344 0.0299 0.2643 1029.5870 0.161985 -385.826009 -385.819163 -385.818219 -385.857165 28.273 -1872.815671 -1885.407266 -1896.076174 -1743.111443 37919 gdb_37920 C1N=COC2C3NC2C13 3.27133 1.759350 1.324960 1.6040 73.02 -0.2372 0.0259 0.2631 947.8253 0.139834 -417.934453 -417.928009 -417.927065 -417.965337 26.098 -1643.656914 -1654.722408 -1664.205324 -1526.536752 37920 gdb_37921 C1N=COC2C3OC2C13 3.28280 1.763010 1.321940 0.3194 69.10 -0.2473 0.0211 0.2684 931.9643 0.126664 -437.812623 -437.806213 -437.805269 -437.843486 25.715 -1579.478431 -1589.676707 -1598.566627 -1469.082655 37921 gdb_37922 C1C2C3C4C(CCN24)N13 2.89011 2.185570 2.028060 0.7449 76.57 -0.1978 0.0774 0.2752 816.8094 0.164264 -381.998186 -381.992433 -381.991488 -382.027864 25.595 -1819.983178 -1833.260013 -1843.928294 -1688.991302 37922 gdb_37923 C1C2C3CCC4C1C2C34 2.75059 2.042560 1.913700 0.0955 83.18 -0.2499 0.0819 0.3318 880.8918 0.187605 -349.927192 -349.921103 -349.920159 -349.957165 27.401 -2072.642147 -2087.486500 -2099.341400 -1929.080638 37923 gdb_37924 C1C2C3CCC4C1N2C34 2.81932 2.068550 1.931810 1.8941 78.91 -0.2175 0.0744 0.2919 858.1486 0.176189 -365.969237 -365.963241 -365.962297 -365.999201 26.479 -1950.421591 -1964.435122 -1975.697026 -1813.231809 37924 gdb_37925 C1C2C3COC4C1C2C34 2.86032 2.103170 1.993020 1.5578 76.10 -0.2353 0.0778 0.3131 829.1731 0.163553 -385.850527 -385.844684 -385.843740 -385.880341 25.866 -1888.200936 -1901.421923 -1912.090832 -1757.654592 37925 gdb_37926 C1C2C3COC4C1N2C34 2.93440 2.129190 2.010860 1.2149 71.99 -0.2277 0.0614 0.2890 806.9910 0.152063 -401.891055 -401.885307 -401.884363 -401.920855 24.949 -1765.028450 -1777.419870 -1787.495782 -1640.850694 37926 gdb_37927 C1C2C3OCC4C3C2N14 2.92928 2.167860 2.044020 1.0510 72.66 -0.2124 0.0790 0.2914 799.1478 0.151905 -401.882995 -401.877313 -401.876369 -401.912673 24.969 -1759.970727 -1772.403563 -1782.479475 -1635.716415 37927 gdb_37928 C1CC2C3OC4C1C2C34 2.84416 2.109720 1.989800 1.5579 75.97 -0.2361 0.0699 0.3061 832.2163 0.163447 -385.852740 -385.846813 -385.845869 -385.882728 25.940 -1889.589614 -1902.757890 -1913.426798 -1759.152456 37928 gdb_37929 C1CC2C3OC4C1N2C34 2.91402 2.158190 2.026920 0.1278 72.26 -0.2123 0.0621 0.2743 806.5288 0.151829 -401.890818 -401.884978 -401.884034 -401.920817 25.048 -1764.879730 -1777.213420 -1787.289332 -1640.826848 37929 gdb_37930 C1OC2C3OC4C1C2C34 2.96519 2.155480 2.059330 2.5409 68.88 -0.2306 0.0588 0.2893 784.3322 0.139549 -421.771826 -421.766225 -421.765281 -421.801520 24.287 -1702.482118 -1714.077229 -1723.560145 -1584.975410 37930 gdb_37931 C1C2C3CCC4C1C4C23 2.37865 2.242000 1.699050 0.0674 83.15 -0.2338 0.0764 0.3102 920.4031 0.188093 -349.955818 -349.949335 -349.948391 -349.986318 28.290 -2090.605219 -2105.202334 -2117.057234 -1947.374408 37931 gdb_37932 C1C2C3COC4C1C4C23 2.47033 2.346380 1.792370 1.4053 76.44 -0.2310 0.0777 0.3087 860.9185 0.163797 -385.874074 -385.867881 -385.866937 -385.904254 26.801 -1902.976891 -1915.978250 -1926.647158 -1772.660214 37932 gdb_37933 C1C2C3OCC4C(C23)N14 2.53119 2.358130 1.793640 0.7423 72.78 -0.2239 0.0738 0.2977 840.2607 0.151791 -401.910308 -401.903973 -401.903028 -401.941631 26.033 -1777.109881 -1789.132953 -1799.208238 -1653.887821 37933 gdb_37934 C1C2C3OCC4C1N4C23 2.54323 2.397950 1.831560 0.4941 72.92 -0.2232 0.0839 0.3071 832.4734 0.151975 -401.911790 -401.905748 -401.904803 -401.941838 25.909 -1778.039849 -1790.246781 -1800.322066 -1654.017715 37934 gdb_37935 C1CC2C3OC4C1C4C23 2.48040 2.325590 1.762290 1.3169 75.96 -0.2257 0.0790 0.3046 868.1934 0.163830 -385.873274 -385.867045 -385.866101 -385.903591 26.815 -1902.474884 -1915.453652 -1926.122560 -1772.244176 37935 gdb_37936 C1OC2C3OC4C1C4C23 2.59591 2.366540 1.822410 1.6802 68.84 -0.2159 0.0693 0.2853 818.1825 0.139445 -421.785221 -421.779157 -421.778212 -421.815560 25.425 -1710.887601 -1722.192175 -1731.674464 -1593.785636 37936 gdb_37937 C1C2C3CCC=CC1C23 2.64339 1.858220 1.349760 0.3683 86.58 -0.2316 0.0238 0.2554 1019.5196 0.186656 -349.934832 -349.927785 -349.926841 -349.965843 29.936 -2077.436315 -2091.679515 -2103.534415 -1934.526161 37937 gdb_37938 C1C2C3COC=NC1C23 2.82434 1.958580 1.440690 2.2841 74.92 -0.2317 0.0188 0.2505 926.1004 0.151503 -401.917617 -401.911005 -401.910061 -401.948356 27.272 -1781.696344 -1793.545596 -1803.621508 -1658.107819 37938 gdb_37939 C1C2C3OCC=CC1C23 2.75641 1.975220 1.435870 1.1931 79.72 -0.2381 0.0155 0.2536 949.5508 0.162373 -385.855653 -385.848857 -385.847912 -385.886462 28.433 -1891.417548 -1904.040519 -1914.708799 -1761.495574 37939 gdb_37940 C1C2N=COCC3C2N13 2.87012 1.985700 1.452910 1.1011 71.01 -0.2288 0.0092 0.2380 902.2379 0.139681 -417.952501 -417.945954 -417.945010 -417.983284 26.500 -1654.982196 -1665.983057 -1675.465973 -1537.798656 37940 gdb_37941 C1CC2C3OC(C=C1)C23 2.71270 1.937020 1.399110 1.7696 79.16 -0.2267 0.0019 0.2285 964.5990 0.162275 -385.853070 -385.846213 -385.845269 -385.884011 28.543 -1889.796692 -1902.381385 -1913.050293 -1759.957550 37941 gdb_37942 C1OC2C3OC(C=C1)C23 2.79943 2.053060 1.462430 2.5663 72.37 -0.2288 -0.0064 0.2224 905.2269 0.137867 -421.767034 -421.760413 -421.759468 -421.797805 27.054 -1699.475095 -1710.430147 -1719.912435 -1582.644214 37942 gdb_37943 C1C2C3CCC=CC2C13 3.09818 1.658810 1.288510 0.3013 87.97 -0.2296 0.0175 0.2471 1045.8514 0.186732 -349.912166 -349.905244 -349.904300 -349.943146 29.384 -2063.213196 -2077.534834 -2089.389734 -1920.283589 37943 gdb_37944 C1C2C3COC=NC2C13 3.31638 1.730580 1.335390 2.2101 77.01 -0.2392 0.0168 0.2560 964.6820 0.151227 -401.898466 -401.891766 -401.890822 -401.929875 26.852 -1769.678919 -1781.472951 -1791.548863 -1646.510825 37944 gdb_37945 C1C2C3OCC=CC2C13 3.20549 1.751720 1.352180 1.1690 80.67 -0.2381 0.0072 0.2453 979.5193 0.162509 -385.832731 -385.826061 -385.825117 -385.863490 27.993 -1877.033786 -1889.735823 -1900.404731 -1747.080437 37945 gdb_37946 C1CC2C3OC2C3C=C1 3.14420 1.658230 1.279210 2.0922 79.92 -0.2332 0.0064 0.2396 1011.5950 0.162071 -385.824961 -385.818128 -385.817184 -385.855963 28.381 -1872.158041 -1884.757794 -1895.426703 -1742.357177 37946 gdb_37947 C1OC2C3OC2C3C=C1 3.24391 1.755310 1.342820 2.0621 72.75 -0.2413 -0.0052 0.2362 945.5839 0.137829 -421.743854 -421.737270 -421.736326 -421.774655 26.939 -1684.929436 -1695.907706 -1705.390622 -1568.117381 37947 gdb_37948 C1OC=NC2C3NC2C13 3.35239 1.725530 1.327160 3.0226 73.36 -0.2437 0.0105 0.2542 947.6282 0.139663 -417.930627 -417.923998 -417.923054 -417.962071 26.203 -1641.256065 -1652.205469 -1661.688385 -1524.487307 37948 gdb_37949 C1OC=NC2C3OC2C13 3.36493 1.726250 1.319380 2.3135 69.35 -0.2372 0.0062 0.2434 933.4012 0.126497 -437.808919 -437.802290 -437.801346 -437.840557 25.832 -1577.154138 -1587.214990 -1596.104910 -1467.244681 37949 gdb_37950 C1C2C3CCCC=C1C23 2.88193 1.770040 1.380470 0.5416 87.41 -0.2164 0.0101 0.2265 1010.0774 0.185957 -349.912499 -349.905374 -349.904430 -349.943488 30.374 -2063.422157 -2077.616411 -2089.471311 -1920.498197 37950 gdb_37951 C1C2C3COCC=C1C23 3.03353 1.807130 1.414280 1.5139 80.24 -0.2316 -0.0086 0.2230 955.4803 0.161901 -385.823885 -385.816966 -385.816022 -385.854810 28.831 -1871.482842 -1884.028629 -1894.697537 -1741.633659 37951 gdb_37952 C1C2C3OCCC=C1C23 2.98405 1.883390 1.454760 0.9750 80.76 -0.2194 0.0048 0.2242 945.2516 0.161667 -385.829476 -385.822600 -385.821656 -385.860287 28.827 -1874.991244 -1887.564015 -1898.232923 -1745.070526 37952 gdb_37953 C1CN=C2NC3C(O1)C23 3.04138 2.002140 1.528390 3.4568 72.75 -0.2263 -0.0138 0.2125 882.4841 0.137933 -417.915431 -417.908806 -417.907862 -417.946012 27.560 -1631.720438 -1642.672352 -1652.155268 -1514.410140 37953 gdb_37954 C1CN=C2OC3C(C1)C23 2.97702 1.914850 1.478190 3.5955 74.56 -0.2340 -0.0062 0.2278 918.4687 0.150496 -401.891390 -401.884741 -401.883797 -401.922037 27.784 -1765.238665 -1777.064700 -1787.140612 -1641.592409 37954 gdb_37955 C1CN=C2OC3C(N1)C23 3.02865 1.984200 1.522770 2.8412 71.00 -0.2292 -0.0107 0.2185 883.1911 0.138829 -417.929750 -417.923126 -417.922182 -417.960349 27.478 -1640.705739 -1651.658281 -1661.141197 -1523.406737 37955 gdb_37956 C1CN=C2OC3C(O1)C23 3.06349 2.037730 1.543920 3.9397 68.17 -0.2370 -0.0104 0.2266 860.7675 0.125972 -437.802904 -437.796492 -437.795548 -437.833388 26.301 -1573.379671 -1583.576692 -1592.466612 -1462.746069 37956 gdb_37957 C1N2C3CCCC=C1C23 2.94525 1.787430 1.404430 1.8339 83.50 -0.2234 -0.0010 0.2224 981.5083 0.174214 -365.946120 -365.939108 -365.938163 -365.977024 29.587 -1935.915466 -1949.291448 -1960.552724 -1799.315542 37957 gdb_37958 C1N2C3COCC=C1C23 3.09632 1.824480 1.439400 1.0358 76.47 -0.2369 -0.0194 0.2174 927.7506 0.150161 -401.856324 -401.849525 -401.848581 -401.887132 28.049 -1743.234435 -1754.966343 -1765.042255 -1619.689208 37958 gdb_37959 C1C2C3C1COCCN23 2.59131 1.950370 1.417980 0.8816 78.16 -0.2219 0.0846 0.3065 971.3319 0.174030 -403.099409 -403.092407 -403.091462 -403.130447 29.128 -1895.429840 -1908.811469 -1920.072746 -1758.657978 37959 gdb_37960 C1C2C3C1OCCCN23 2.53792 1.988110 1.422000 0.9659 77.58 -0.2229 0.0849 0.3078 970.3630 0.174259 -403.100132 -403.093209 -403.092265 -403.131016 29.150 -1895.883529 -1909.314732 -1920.576636 -1759.015031 37960 gdb_37961 C1C2C3CCCCC1C23 2.41259 1.828070 1.319980 0.1455 87.71 -0.2435 0.0799 0.3234 1071.5641 0.210287 -351.142961 -351.135589 -351.134645 -351.174235 31.480 -2207.696516 -2223.512881 -2236.553773 -2051.580435 37961 gdb_37962 C1C2C3CCCOC1C23 2.47522 1.929190 1.381390 1.3176 80.63 -0.2389 0.0792 0.3181 1006.7426 0.186425 -387.064371 -387.057316 -387.056372 -387.095363 29.938 -2022.047351 -2036.284903 -2048.139803 -1878.869250 37962 gdb_37963 C1C2C3CCOCC1C23 2.52371 1.895770 1.377670 1.3127 81.13 -0.2339 0.0818 0.3157 1007.4347 0.186213 -387.063134 -387.056002 -387.055057 -387.094284 29.905 -2021.271122 -2035.460356 -2047.314628 -1878.192168 37963 gdb_37964 C1C2C3CCOCC1N23 2.62428 1.894220 1.399330 0.8995 77.55 -0.2246 0.0821 0.3067 981.4489 0.174549 -403.102094 -403.095067 -403.094122 -403.133190 29.097 -1897.114702 -1910.480643 -1921.741920 -1760.379236 37964 gdb_37965 C1C2C3COCCC1C23 2.53987 1.871490 1.367160 1.3158 80.87 -0.2355 0.0784 0.3139 1011.7748 0.186485 -387.060154 -387.053105 -387.052161 -387.091188 29.771 -2019.401146 -2033.642462 -2045.497362 -1876.249400 37965 gdb_37966 C1C2C3COCCC1N23 2.64367 1.868830 1.389920 2.1937 77.35 -0.2272 0.0749 0.3020 985.5834 0.174665 -403.098079 -403.091099 -403.090155 -403.129115 29.018 -1894.595253 -1907.990688 -1919.252592 -1757.822136 37966 gdb_37967 C1C2C3COCOC1C23 2.61484 1.977020 1.432600 2.0725 73.37 -0.2465 0.0760 0.3226 948.1286 0.162943 -422.988078 -422.981396 -422.980452 -423.018807 28.044 -1837.839574 -1850.533454 -1861.202362 -1707.611376 37967 gdb_37968 C1C2C3OCCCC1C23 2.53413 1.922000 1.394280 1.3204 81.10 -0.2331 0.0831 0.3162 1002.5381 0.186108 -387.065741 -387.058617 -387.057673 -387.096825 29.991 -2022.907038 -2037.101292 -2048.956192 -1879.786668 37968 gdb_37969 C1C2C3OCCOC1C23 2.59174 2.028720 1.456840 0.7109 73.97 -0.2371 0.0849 0.3220 940.5175 0.162264 -422.985879 -422.979079 -422.978134 -423.016682 28.426 -1836.459682 -1849.079515 -1859.747796 -1706.277920 37969 gdb_37970 C1C2C3OCOCC1C23 2.64171 1.991300 1.451280 2.1762 73.89 -0.2413 0.0839 0.3252 941.9294 0.162562 -422.992027 -422.985248 -422.984304 -423.022896 28.130 -1840.317607 -1852.950618 -1863.619526 -1710.177261 37970 gdb_37971 C1C2CCOCC3C2N13 2.59685 1.894510 1.382850 1.4302 77.01 -0.2281 0.0747 0.3028 984.9660 0.174910 -403.097060 -403.090157 -403.089212 -403.127978 28.897 -1893.955821 -1907.399574 -1918.660851 -1757.108659 37971 gdb_37972 C1C2OCCCC3C2N13 2.53813 1.944080 1.395410 1.5298 76.79 -0.2326 0.0724 0.3049 980.9731 0.174859 -403.100777 -403.093866 -403.092921 -403.131671 29.042 -1896.288272 -1909.727005 -1920.988282 -1759.426049 37972 gdb_37973 C1C2OCOCC3C2N13 2.68014 1.993670 1.446880 0.8477 69.58 -0.2410 0.0654 0.3065 923.0232 0.151234 -439.023324 -439.016770 -439.015826 -439.053956 27.217 -1711.352585 -1723.237605 -1733.313517 -1587.440893 37973 gdb_37974 C1CC2C3OC(CO1)C23 2.60517 1.966990 1.412060 2.5267 74.16 -0.2322 0.0834 0.3156 958.2844 0.161791 -422.980332 -422.973360 -422.972416 -423.011491 28.471 -1832.978889 -1845.490791 -1856.159699 -1703.020520 37974 gdb_37975 C1CC2OC3C(CO1)C23 2.58888 1.982110 1.420580 1.2121 73.87 -0.2296 0.0778 0.3075 954.8412 0.162125 -422.981856 -422.974939 -422.973995 -423.012978 28.354 -1833.935213 -1846.481628 -1857.150536 -1703.953626 37975 gdb_37976 C1CCC2OC3C(C1)C23 2.45677 1.929580 1.365630 1.4945 80.69 -0.2288 0.0824 0.3112 1015.9264 0.185937 -387.064481 -387.057234 -387.056290 -387.095852 30.072 -2022.116377 -2036.233447 -2048.088347 -1879.176102 37976 gdb_37977 C1COC2C3OC(C1)C23 2.53465 2.039500 1.428690 2.2839 74.04 -0.2258 0.0813 0.3070 953.2804 0.161709 -422.982228 -422.975273 -422.974328 -423.013320 28.564 -1834.168646 -1846.691216 -1857.359497 -1704.168234 37977 gdb_37978 C1OCC2OC3C(O1)C23 2.68156 2.083970 1.476690 3.2349 66.97 -0.2351 0.0750 0.3101 897.8828 0.138107 -458.904297 -458.897716 -458.896771 -458.935109 26.657 -1648.933010 -1659.912535 -1669.394823 -1531.871833 37978 gdb_37979 C1C2C3CCCCC2C13 2.86525 1.610990 1.236560 0.2155 89.41 -0.2809 0.0859 0.3668 1106.7644 0.210615 -351.119491 -351.112289 -351.111345 -351.150765 30.708 -2192.968880 -2208.891921 -2221.932813 -2036.852798 37979 gdb_37980 C1C2C3CCCOC2C13 2.94602 1.702990 1.297640 1.2788 82.33 -0.2381 0.0897 0.3278 1038.1867 0.186514 -387.042821 -387.035868 -387.034924 -387.073898 29.335 -2008.524532 -2022.826090 -2034.680990 -1865.399769 37980 gdb_37981 C1C2C3CCOCC2C13 3.02957 1.648090 1.279010 1.1401 82.60 -0.2431 0.0908 0.3338 1045.4685 0.186547 -387.039533 -387.032601 -387.031657 -387.070613 29.111 -2006.461283 -2020.776018 -2032.630918 -1863.338402 37981 gdb_37982 C1C2C3COCOC2C13 3.12555 1.741330 1.342140 1.9759 74.99 -0.2514 0.0921 0.3435 978.6599 0.162911 -422.969549 -422.962948 -422.962004 -423.000364 27.472 -1826.212460 -1838.957168 -1849.626076 -1696.038228 37982 gdb_37983 C1C2C3OCCCN2C13 3.00158 1.758590 1.330080 0.5537 79.36 -0.2053 0.0887 0.2941 1003.4255 0.173878 -403.068292 -403.061357 -403.060413 -403.099334 29.057 -1875.903643 -1889.327315 -1900.589219 -1739.134291 37983 gdb_37984 C1C2C3OCCOC2C13 3.01305 1.802350 1.359170 0.2920 75.17 -0.2425 0.1031 0.3456 972.4806 0.162456 -422.965183 -422.958496 -422.957551 -422.996056 27.906 -1823.472756 -1836.163498 -1846.831778 -1693.334919 37984 gdb_37985 C1CC2C3OC2C3CO1 3.07379 1.647900 1.270930 1.4997 74.81 -0.2347 0.0724 0.3072 1010.4095 0.161861 -422.951910 -422.945071 -422.944126 -422.982992 28.141 -1815.143829 -1827.739189 -1838.407470 -1685.137141 37985 gdb_37986 C1CCC2C3OC2C3C1 2.90289 1.610430 1.228310 2.2121 81.51 -0.2317 0.0705 0.3022 1071.9088 0.185937 -387.033008 -387.025892 -387.024947 -387.064301 29.737 -2002.366786 -2016.566060 -2028.420332 -1859.377565 37986 gdb_37987 C1COC2C3NC2C3O1 3.03371 1.803380 1.353960 1.2923 71.62 -0.2453 0.0777 0.3230 954.2891 0.150848 -438.998505 -438.991890 -438.990946 -439.029382 27.228 -1695.778439 -1707.625181 -1717.701093 -1572.020487 37987 gdb_37988 C1COC2C3OC2C3C1 2.97597 1.707010 1.289620 2.4642 74.57 -0.2415 0.0669 0.3085 1003.5979 0.161808 -422.955024 -422.948163 -422.947219 -422.986116 28.305 -1817.097892 -1829.679447 -1840.348355 -1687.097480 37988 gdb_37989 C1COC2C3OC2C3O1 3.03878 1.810270 1.351730 1.7494 67.56 -0.2522 0.0595 0.3118 938.1012 0.137733 -458.875737 -458.869156 -458.868211 -458.906610 26.810 -1631.011353 -1641.990878 -1651.473166 -1513.988454 37989 gdb_37990 C1OCC2C3OC2C3O1 3.16163 1.746960 1.334990 1.7687 67.39 -0.2490 0.0654 0.3144 943.6749 0.138157 -458.880302 -458.873793 -458.872849 -458.911134 26.458 -1633.875931 -1644.900637 -1654.383553 -1516.827305 37990 gdb_37991 C1C2C=C3C=C1C1C2C31 3.57012 1.674390 1.415280 0.9579 92.08 -0.1840 -0.0393 0.1447 945.9165 0.137492 -347.495297 -347.488724 -347.487780 -347.525838 27.850 -1802.309387 -1813.295815 -1822.778731 -1685.846227 37991 gdb_37992 C1C2C=C3C=C1C1C3N21 4.54303 1.364980 1.112570 1.2777 115.93 -0.1658 -0.1282 0.0376 1066.3108 0.123760 -363.542367 -363.535298 -363.534354 -363.573662 28.254 -1683.242064 -1693.028067 -1701.917987 -1573.629420 37992 gdb_37993 C1C2N=C3C=C1C1C2N31 3.92047 1.708580 1.430710 2.4362 82.67 -0.1954 -0.0505 0.1449 899.2505 0.114424 -379.596168 -379.589952 -379.589008 -379.626484 25.684 -1568.398505 -1577.830592 -1586.127516 -1464.548903 37993 gdb_37994 C1C2C=C3C=CCC3C12 3.55188 1.592030 1.265430 0.3958 88.49 -0.1999 -0.0107 0.1892 1018.7772 0.162820 -348.761928 -348.755276 -348.754332 -348.792642 28.261 -1969.280119 -1981.994079 -1992.662987 -1839.554556 37994 gdb_37995 C1C=CC2=CC3NC3C12 3.58541 1.624690 1.283010 1.1778 84.84 -0.2053 -0.0137 0.1917 991.3691 0.151418 -364.800827 -364.794302 -364.793357 -364.831484 27.428 -1845.085420 -1856.989894 -1867.065178 -1721.701463 37995 gdb_37996 C1C=CC2=CC3OC3C12 3.62408 1.637090 1.289240 1.7483 80.58 -0.2146 -0.0247 0.1899 970.6557 0.138630 -384.684777 -384.678333 -384.677388 -384.715428 26.689 -1784.533940 -1795.600688 -1805.082977 -1667.883781 37996 gdb_37997 C1C2C3C4NC4C=C1C23 3.31661 1.846830 1.525590 1.4854 81.91 -0.2244 -0.0083 0.2161 905.3524 0.150826 -364.703921 -364.697652 -364.696707 -364.734134 27.130 -1784.276033 -1796.341149 -1806.416433 -1660.613462 37997 gdb_37998 C1C2C3C4OC4C=C1C23 3.34585 1.863260 1.535120 1.9016 77.48 -0.2326 -0.0190 0.2136 884.8167 0.138111 -384.587220 -384.581030 -384.580086 -384.617411 26.404 -1723.316044 -1734.542180 -1744.025096 -1606.377232 37998 gdb_37999 C1C2C=C3CC4C(C12)C34 3.26921 1.819370 1.509040 0.7381 85.33 -0.2203 -0.0056 0.2148 929.9413 0.162135 -348.663606 -348.657204 -348.656259 -348.693880 27.982 -1907.582179 -1920.453016 -1931.121297 -1777.580512 37999 gdb_38000 C1C2C=C3CN4C(C12)C34 3.33264 1.838010 1.531050 1.3413 81.87 -0.2217 -0.0135 0.2082 904.5855 0.150182 -364.695379 -364.689003 -364.688059 -364.725673 27.398 -1778.915851 -1790.913824 -1800.989736 -1655.304109 38000 gdb_38001 C1C2N=C3OC4C(C12)C34 3.42712 1.925420 1.580340 3.5415 72.58 -0.2191 -0.0332 0.1859 853.1282 0.125398 -400.627906 -400.621760 -400.620816 -400.658056 26.141 -1600.242704 -1610.607270 -1619.497190 -1489.655538 38001 gdb_38002 C1N2C3C4NC4C=C1C23 3.37916 1.869060 1.550580 2.2052 78.47 -0.2246 -0.0167 0.2079 879.3006 0.138869 -380.735072 -380.728841 -380.727896 -380.765287 26.523 -1655.219395 -1666.419175 -1675.901464 -1537.935453 38002 gdb_38003 C1N2C3C4OC4C=C1C23 3.41181 1.884590 1.559130 1.7313 74.21 -0.2370 -0.0277 0.2093 859.3611 0.126106 -400.617610 -400.611459 -400.610515 -400.647804 25.800 -1593.781871 -1604.143300 -1613.033220 -1483.222316 38003 gdb_38004 C1C2C3OC4C=C1C2C34 3.06699 2.248430 1.977640 1.5474 76.35 -0.2154 -0.0209 0.1945 784.1422 0.138894 -384.590830 -384.585215 -384.584271 -384.620362 24.896 -1725.581352 -1737.168305 -1746.651221 -1608.229011 38004 gdb_38005 C1C2C=C3CC4C1C2C34 2.97869 2.182770 1.907220 1.0340 84.03 -0.2044 -0.0055 0.1988 831.1799 0.162766 -348.667625 -348.661771 -348.660827 -348.697291 26.391 -1910.104138 -1923.318850 -1933.987758 -1779.720946 38005 gdb_38006 C1C2C=C3CC4C1N2C34 3.07142 2.226250 1.932540 1.8733 79.73 -0.2141 -0.0175 0.1966 806.5539 0.151346 -364.707460 -364.701728 -364.700784 -364.737072 25.434 -1786.496788 -1798.898876 -1808.974788 -1662.457084 38006 gdb_38007 C1C2C=C3CC4C3C2N14 3.02011 2.277960 1.982950 0.5636 80.67 -0.1963 -0.0165 0.1798 796.9301 0.150924 -364.699039 -364.693321 -364.692377 -364.728595 25.530 -1781.212534 -1793.623407 -1803.699319 -1657.137690 38007 gdb_38008 C1C2C=C3CN4C1C2C34 3.00581 2.266920 1.974530 1.1201 80.13 -0.1948 -0.0144 0.1803 798.9245 0.151115 -364.697118 -364.691354 -364.690410 -364.726716 25.675 -1780.007090 -1792.389097 -1802.465009 -1655.958600 38008 gdb_38009 C1C2N=C3OC4C1C2C34 3.06403 2.323740 2.013420 3.5338 70.97 -0.2222 -0.0332 0.1890 759.6137 0.126638 -400.639533 -400.633999 -400.633055 -400.669023 24.345 -1607.538751 -1618.287353 -1627.177273 -1496.537429 38009 gdb_38010 C1C2C3C4OC3C2C1=C4 3.48253 2.119110 1.790530 2.5712 76.55 -0.2060 -0.0343 0.1717 803.8655 0.138323 -384.564706 -384.559111 -384.558167 -384.594174 25.111 -1709.188306 -1720.787810 -1730.270726 -1591.795805 38010 gdb_38011 C1C2C=C3CC4C2C1C34 3.37024 2.079620 1.752440 1.2395 84.40 -0.1977 -0.0192 0.1785 848.3623 0.162435 -348.643662 -348.637799 -348.636854 -348.673282 26.662 -1895.067140 -1908.276204 -1918.944485 -1764.655082 38011 gdb_38012 C1C2C=C3CC4C2N1C34 3.42552 2.149900 1.798530 1.3744 80.51 -0.2055 -0.0268 0.1786 818.1651 0.150885 -364.679226 -364.673493 -364.672548 -364.708769 25.734 -1768.779699 -1781.181159 -1791.256443 -1644.696696 38012 gdb_38013 C1C2C=C3CC4C3C1N24 3.45753 2.134400 1.799900 0.6395 81.22 -0.2084 -0.0334 0.1750 819.2134 0.150652 -364.677402 -364.671616 -364.670672 -364.706975 25.966 -1767.635122 -1780.003325 -1790.079237 -1643.570945 38013 gdb_38014 C1C2C=C3CN4C2C1C34 3.39113 2.163060 1.800250 0.9430 80.86 -0.1986 -0.0187 0.1800 817.6833 0.151007 -364.683014 -364.677214 -364.676270 -364.712598 25.963 -1771.156703 -1783.516120 -1793.592032 -1647.099428 38014 gdb_38015 C1C2N=C3NC4C2N1C34 3.54888 2.212940 1.835220 2.1982 72.51 -0.2063 -0.0542 0.1520 773.3594 0.127001 -396.761668 -396.756100 -396.755156 -396.791122 24.537 -1523.304453 -1534.031092 -1542.921012 -1411.920350 38015 gdb_38016 C1C2N=C3OC4C2C1C34 3.47781 2.185780 1.799240 3.7367 71.16 -0.2089 -0.0532 0.1556 782.8235 0.125695 -400.607597 -400.601866 -400.600922 -400.637193 25.106 -1587.498624 -1598.123606 -1607.013526 -1476.563818 38016 gdb_38017 C1C2N=C3OC4C2N1C34 3.55157 2.248570 1.845320 2.3240 67.83 -0.2110 -0.0644 0.1466 754.3350 0.114037 -416.640831 -416.635233 -416.634289 -416.670343 24.193 -1459.749086 -1469.568347 -1477.865271 -1355.138943 38017 gdb_38018 C1N2C3C4OC3C2C1=C4 3.51535 2.199590 1.838920 1.8003 73.30 -0.2091 -0.0340 0.1751 774.0677 0.126755 -400.602695 -400.597164 -400.596220 -400.632122 24.446 -1584.422574 -1595.173059 -1604.062979 -1473.381719 38018 gdb_38019 C1C2C=C3CC=CC3C12 3.46948 1.613810 1.295310 0.2016 85.38 -0.2179 0.0220 0.2399 1010.8330 0.162577 -348.755056 -348.748371 -348.747426 -348.785813 28.312 -1964.967877 -1977.661129 -1988.329410 -1835.269297 38019 gdb_38020 C1C2C=C3CC=CC3N12 3.51657 1.689090 1.340030 1.6716 81.78 -0.2189 0.0119 0.2308 968.3724 0.150708 -364.790430 -364.783881 -364.782937 -364.821064 27.447 -1838.561209 -1850.450622 -1860.526534 -1715.162820 38020 gdb_38021 C1C2N=C3CN=CN3C12 4.13026 1.601770 1.265470 2.7077 75.25 -0.2140 -0.0107 0.2033 961.1558 0.127790 -396.932286 -396.925843 -396.924899 -396.963179 25.780 -1630.368783 -1640.546352 -1649.436272 -1519.887666 38021 gdb_38022 C1C2N=C3NC=NC3C12 3.69526 1.729230 1.375210 1.0729 72.75 -0.2263 -0.0101 0.2162 915.8435 0.128583 -396.926344 -396.920135 -396.919191 -396.956727 25.670 -1626.640125 -1636.964531 -1645.854451 -1515.838978 38022 gdb_38023 C1C=CC2C3NC3C=C12 3.52209 1.631480 1.302040 1.2274 81.89 -0.2233 0.0158 0.2391 989.3764 0.151079 -364.792825 -364.786250 -364.785306 -364.823542 27.539 -1840.064093 -1851.937191 -1862.013103 -1716.717787 38023 gdb_38024 C1C=CC2C3OC3C=C12 3.55820 1.645620 1.309200 1.8412 77.69 -0.2371 0.0020 0.2392 968.1547 0.138322 -384.676927 -384.670444 -384.669500 -384.707623 26.776 -1779.607994 -1790.650270 -1800.133186 -1662.986074 38024 gdb_38025 C1C2C=C3CCC=C3C12 3.81547 1.468930 1.164540 0.1021 90.69 -0.1953 -0.0063 0.1889 1081.4646 0.162577 -348.769752 -348.762823 -348.761879 -348.800944 28.685 -1974.189750 -1986.729890 -1997.398798 -1844.764136 38025 gdb_38026 C1C2C=C3CCN=C3N12 3.84066 1.598250 1.236920 3.4369 81.49 -0.2216 -0.0313 0.1903 1000.4027 0.139404 -380.863879 -380.857250 -380.856306 -380.894858 26.700 -1736.046947 -1746.996979 -1756.479895 -1619.242421 38026 gdb_38027 C1C2N=C3OCC=C3C12 4.04639 1.586330 1.248260 3.6688 77.97 -0.2271 -0.0271 0.2000 977.0089 0.127586 -400.754009 -400.747717 -400.746772 -400.784494 25.814 -1679.373471 -1689.646421 -1698.535714 -1568.996521 38027 gdb_38028 C1CC2=CC3NC3C2=C1 3.87200 1.479880 1.168230 1.3571 86.81 -0.2036 -0.0128 0.1908 1059.4771 0.151104 -364.805723 -364.798921 -364.797977 -364.836856 27.885 -1848.157705 -1859.888358 -1869.964270 -1725.072442 38028 gdb_38029 C1CC2=CC3OC3C2=C1 3.90061 1.491590 1.173960 2.2729 82.15 -0.2158 -0.0256 0.1902 1037.0077 0.138349 -384.688856 -384.682152 -384.681208 -384.719954 27.136 -1787.093549 -1797.997145 -1807.480061 -1670.723887 38029 gdb_38030 C1C2C=C3CCCC3C12 3.41700 1.489870 1.193480 0.3291 87.42 -0.2153 0.0215 0.2368 1096.3933 0.186320 -349.965880 -349.958675 -349.957730 -349.997375 30.019 -2096.919215 -2111.063268 -2122.917540 -1954.312775 38030 gdb_38031 C1C2C=C3CCOC3C12 3.46777 1.584300 1.263390 1.2252 80.44 -0.2268 0.0106 0.2374 1025.2042 0.162382 -385.882939 -385.875907 -385.874962 -385.914496 28.371 -1908.539758 -1921.014637 -1931.682918 -1779.087161 38031 gdb_38032 C1C2C=C3COCC3C12 3.56730 1.505630 1.217160 1.6051 80.06 -0.2261 0.0093 0.2354 1041.6878 0.162508 -385.880529 -385.873594 -385.872650 -385.911787 28.310 -1907.027461 -1919.563209 -1930.232117 -1777.387240 38032 gdb_38033 C1C2C=C3COCC3N12 3.61212 1.568710 1.254280 1.7029 76.47 -0.2265 -0.0010 0.2255 1000.6926 0.150618 -401.913806 -401.907005 -401.906061 -401.944956 27.458 -1779.304907 -1791.035560 -1801.111472 -1655.974288 38033 gdb_38034 C1C2N=C3OCCC3C12 3.61373 1.590280 1.270610 3.7244 75.50 -0.2287 0.0214 0.2501 999.9747 0.151433 -401.953024 -401.946426 -401.945482 -401.983848 27.201 -1803.914555 -1815.772593 -1825.848505 -1680.379368 38034 gdb_38035 C1C2N=C3OCCN3C12 3.81205 1.637010 1.286300 4.1723 72.34 -0.2102 0.0491 0.2593 971.4445 0.139812 -418.004244 -417.997673 -417.996729 -418.035135 26.388 -1687.451395 -1698.437195 -1707.920111 -1570.335625 38035 gdb_38036 C1C2N=C3OCOC3C12 3.70645 1.668470 1.328330 2.3887 68.42 -0.2411 0.0040 0.2452 938.5627 0.127304 -437.869037 -437.862666 -437.861722 -437.899737 25.629 -1614.878724 -1625.101473 -1633.991393 -1504.380664 38036 gdb_38037 C1CC2=CC3NC3C2O1 3.34509 1.650840 1.331330 1.7452 76.80 -0.2283 0.0019 0.2302 981.0294 0.151008 -401.919153 -401.912323 -401.911379 -401.950434 27.525 -1782.660198 -1794.372653 -1804.448565 -1659.411782 38037 gdb_38038 C1CC2=CC3OC3C2O1 3.38641 1.659590 1.333920 2.4380 72.66 -0.2433 -0.0118 0.2316 962.1918 0.138172 -421.801899 -421.795139 -421.794195 -421.833205 26.801 -1721.353196 -1732.221024 -1741.703940 -1604.858033 38038 gdb_38039 C1CC2C3NC3C=C2C1 3.44182 1.520940 1.212330 1.1622 83.93 -0.2223 0.0154 0.2376 1066.9265 0.175015 -366.005302 -365.998229 -365.997285 -366.036751 29.154 -1973.052703 -1986.390407 -1997.652311 -1836.794772 38039 gdb_38040 C1CC2C3OC3C=C2C1 3.47365 1.534670 1.220340 1.8723 79.71 -0.2348 0.0021 0.2369 1044.2161 0.162242 -385.889427 -385.882443 -385.881499 -385.920853 28.408 -1912.611036 -1925.116036 -1935.784944 -1783.076236 38040 gdb_38041 C1OCC2=CC3NC3C12 3.60480 1.534130 1.233950 2.5813 76.55 -0.2294 0.0027 0.2321 1013.7600 0.151145 -401.919344 -401.912545 -401.911601 -401.950530 27.478 -1782.780052 -1794.511960 -1804.587872 -1659.472023 38041 gdb_38042 C1OCC2=CC3OC3C12 3.64364 1.546220 1.240660 1.9668 72.42 -0.2429 -0.0110 0.2319 992.0387 0.138342 -421.802766 -421.796054 -421.795110 -421.833936 26.732 -1721.897246 -1732.795195 -1742.278111 -1605.316742 38042 gdb_38043 C1C2C=CC11C=CCC21 3.55279 1.725270 1.483810 0.2695 83.91 -0.2179 0.0118 0.2296 936.7429 0.162517 -348.714249 -348.707943 -348.706999 -348.744331 28.035 -1939.361118 -1952.292196 -1962.961104 -1809.238969 38043 gdb_38044 C1C2C=CC11C=CCN21 3.62781 1.790930 1.538890 1.1804 80.41 -0.2021 0.0056 0.2077 901.9172 0.149969 -364.745409 -364.739159 -364.738215 -364.775431 27.571 -1810.310127 -1822.387165 -1832.463077 -1686.527701 38044 gdb_38045 C1C2C=CC11N=COC21 3.76030 1.840030 1.595650 1.4882 71.41 -0.2329 -0.0025 0.2304 846.3265 0.127364 -400.702552 -400.696720 -400.695776 -400.732323 25.232 -1647.083741 -1657.645345 -1666.535265 -1536.258749 38045 gdb_38046 C1C=CC23OC(C=C2)C13 3.36718 1.763970 1.679180 2.1769 76.45 -0.2319 -0.0010 0.2309 873.7100 0.137848 -384.606134 -384.599962 -384.599018 -384.636160 26.913 -1735.184749 -1746.422180 -1755.905096 -1618.142398 38046 gdb_38047 C1C2C=CC11CC=CC21 3.56101 1.740370 1.493790 0.3188 83.97 -0.2182 0.0144 0.2326 931.3196 0.162407 -348.717689 -348.711390 -348.710446 -348.747755 27.976 -1941.519749 -1954.455219 -1965.124127 -1811.387560 38047 gdb_38048 C1C2C=CC11OC=NC21 3.75004 1.841980 1.596290 1.4406 71.24 -0.2308 -0.0022 0.2286 846.3516 0.127328 -400.700616 -400.694793 -400.693849 -400.730374 25.232 -1645.868883 -1656.436135 -1665.326055 -1535.035734 38048 gdb_38049 C1C=CC2C3OC12C=C3 3.33764 1.785160 1.706010 1.9643 76.28 -0.2301 0.0011 0.2312 867.6506 0.137588 -384.606052 -384.599860 -384.598916 -384.636085 26.966 -1735.133294 -1746.358175 -1755.841091 -1618.095335 38049 gdb_38050 C1C2C=CC11CCCC21 3.34468 1.657710 1.415000 0.3420 85.50 -0.2186 0.0174 0.2359 997.3190 0.186362 -349.925704 -349.918868 -349.917924 -349.956518 29.641 -2071.708413 -2086.084017 -2097.938917 -1928.674639 38050 gdb_38051 C1C2C=CC11CCOC21 3.47861 1.719220 1.474530 1.4250 78.65 -0.2250 0.0104 0.2354 938.9110 0.162217 -385.849040 -385.842362 -385.841418 -385.879988 28.061 -1887.267830 -1899.964848 -1910.633756 -1757.433081 38051 gdb_38052 C1C2C=CC11COCC21 3.51572 1.675780 1.445860 1.5100 78.43 -0.2293 0.0063 0.2356 945.6415 0.162407 -385.842056 -385.835432 -385.834488 -385.872832 27.973 -1882.885308 -1895.616210 -1906.285118 -1752.942626 38052 gdb_38053 C1C2C=CC11OCCC21 3.44189 1.711480 1.466480 1.4274 78.40 -0.2217 0.0116 0.2333 944.9749 0.162097 -385.845732 -385.839066 -385.838122 -385.876843 28.187 -1885.192031 -1897.896578 -1908.565486 -1755.459565 38053 gdb_38054 C1C2C=CC11OCOC21 3.59972 1.780360 1.531840 0.7888 71.16 -0.2327 0.0016 0.2343 885.4362 0.137961 -421.769162 -421.762669 -421.761725 -421.800413 26.594 -1700.810434 -1711.845807 -1721.328723 -1584.280757 38054 gdb_38055 C1CC23NC(C=C2)C3O1 3.19082 1.750340 1.662120 1.1857 75.28 -0.2269 0.0019 0.2287 896.1130 0.150282 -401.857380 -401.850820 -401.849876 -401.888029 27.599 -1743.897084 -1755.778967 -1765.854879 -1620.252083 38055 gdb_38056 C1CC23OC(C=C2)C3O1 3.23745 1.765910 1.675870 1.2690 71.14 -0.2407 -0.0099 0.2309 876.8499 0.137408 -421.735944 -421.729436 -421.728492 -421.766588 27.087 -1679.965840 -1690.991800 -1700.474716 -1563.055266 38056 gdb_38057 C1CC2C3OC2(C1)C=C3 3.14825 1.703170 1.597090 1.9907 78.02 -0.2312 -0.0035 0.2277 932.4766 0.161647 -385.824072 -385.817334 -385.816390 -385.854956 28.602 -1871.600186 -1884.259552 -1894.928460 -1741.725276 38057 gdb_38058 C1OCC23OC(C=C2)C13 3.29204 1.727110 1.642560 1.5242 71.11 -0.2437 -0.0118 0.2320 880.3893 0.137776 -421.734995 -421.728555 -421.727610 -421.765556 26.906 -1679.370334 -1690.438965 -1699.921253 -1562.407676 38058 gdb_38059 C1C2C=CC1C=CC=C2 2.43187 2.136290 1.551040 0.1940 86.44 -0.2124 -0.0235 0.1889 931.8563 0.163664 -348.775366 -348.768700 -348.767755 -348.805903 28.396 -1977.712585 -1990.417760 -2001.086040 -1847.875953 38059 gdb_38060 O1C2C=CC1C=CC=C2 2.56508 2.192350 1.585160 1.5225 79.58 -0.2222 -0.0324 0.1898 885.8053 0.138997 -384.696716 -384.690265 -384.689321 -384.727119 27.090 -1792.025769 -1803.088126 -1812.571042 -1675.219989 38060 gdb_38061 C1C2C=CC3(CCC3)C12 3.32155 1.411370 1.243900 0.1900 87.75 -0.2226 0.0193 0.2419 1099.9607 0.184761 -349.941870 -349.934351 -349.933407 -349.973636 31.123 -2081.852724 -2095.799739 -2107.654639 -1939.416338 38061 gdb_38062 C1C2C=CC3(CCO3)C12 3.50622 1.436370 1.275780 1.6037 80.63 -0.2269 0.0056 0.2325 1051.4407 0.160818 -385.866711 -385.859297 -385.858353 -385.898889 29.521 -1898.356542 -1910.591713 -1921.260621 -1769.293628 38062 gdb_38063 C1C2C=CC3(COC3)C12 3.52601 1.371120 1.219290 1.9823 79.97 -0.2336 0.0092 0.2428 1070.9534 0.160995 -385.860639 -385.853241 -385.852296 -385.892938 29.267 -1894.546307 -1906.791518 -1917.459799 -1765.559322 38063 gdb_38064 C1C2C=CC3(COC3)N12 3.59440 1.434240 1.268310 2.6843 76.60 -0.2276 -0.0001 0.2275 1025.4814 0.149065 -401.899455 -401.892223 -401.891279 -401.931457 28.449 -1770.299525 -1781.759722 -1791.835634 -1647.503544 38064 gdb_38065 C1C2N1C=NC21COC1 3.77331 1.401320 1.265840 2.2911 72.13 -0.2492 -0.0108 0.2384 1012.0795 0.137860 -417.959682 -417.952597 -417.951652 -417.991616 27.293 -1659.488339 -1670.151599 -1679.633888 -1543.027061 38065 gdb_38066 C1CC2(C1)C=CC1NC21 3.37074 1.432050 1.255390 1.4246 84.21 -0.2290 0.0122 0.2412 1074.1590 0.173397 -365.980389 -365.973000 -365.972056 -366.012078 30.294 -1957.419572 -1970.558983 -1981.820887 -1821.312242 38066 gdb_38067 C1CC2(C1)C=CC1OC21 3.42686 1.438870 1.265350 1.8113 79.96 -0.2422 -0.0015 0.2407 1052.7199 0.160633 -385.863947 -385.856629 -385.855684 -385.895648 29.564 -1896.622107 -1908.917519 -1919.585799 -1767.259872 38067 gdb_38068 C1CC2(O1)C=CC1NC21 3.55018 1.445880 1.277970 1.0273 77.00 -0.2362 -0.0008 0.2354 1029.9574 0.149416 -401.905906 -401.898656 -401.897712 -401.937808 28.710 -1774.347586 -1785.796488 -1795.872400 -1651.488854 38068 gdb_38069 C1CC2(O1)C=CC1OC21 3.60011 1.454520 1.287730 0.7619 72.67 -0.2411 -0.0149 0.2262 1008.4693 0.136659 -421.787707 -421.780534 -421.779590 -421.819598 27.986 -1712.447588 -1723.056255 -1732.539171 -1596.319518 38069 gdb_38070 C1OCC11C=CC2NC12 3.55986 1.399580 1.234560 2.4312 76.44 -0.2384 0.0015 0.2399 1042.5108 0.149620 -401.898875 -401.891638 -401.890694 -401.930875 28.455 -1769.935570 -1781.392629 -1791.468542 -1647.138334 38070 gdb_38071 C1OCC11C=CC2OC12 3.61911 1.405190 1.243120 2.2766 72.26 -0.2506 -0.0127 0.2379 1021.6886 0.136839 -421.781367 -421.774205 -421.773261 -421.813358 27.726 -1708.469181 -1719.084751 -1728.567667 -1592.403861 38071 gdb_38072 C1C2C=CC3=CCCC123 3.15706 1.769710 1.295320 0.3227 89.86 -0.2039 -0.0177 0.1862 1002.8893 0.162457 -348.766031 -348.759215 -348.758271 -348.796851 28.759 -1971.854789 -1984.465837 -1995.134745 -1842.195742 38072 gdb_38073 C1C2C=CC3=CCOC123 3.23728 1.859880 1.337140 1.1600 82.73 -0.2123 -0.0280 0.1843 947.0140 0.137968 -384.678889 -384.672263 -384.671319 -384.709619 27.428 -1780.839167 -1791.791709 -1801.274625 -1664.238582 38073 gdb_38074 C1CC23NC2C=CC3=C1 3.23052 1.781130 1.298430 1.4826 85.77 -0.2189 -0.0309 0.1880 981.8967 0.151288 -364.809374 -364.802685 -364.801741 -364.840178 27.849 -1850.448740 -1862.250302 -1872.326214 -1727.157027 38074 gdb_38075 C1CC23OC2C=CC3=C1 3.28803 1.793590 1.301110 1.9705 81.76 -0.2252 -0.0352 0.1900 965.8022 0.138192 -384.688978 -384.682317 -384.681373 -384.719834 27.338 -1787.170105 -1798.100684 -1807.583600 -1670.648586 38075 gdb_38076 C1C2C=CC3C1C=CC23 3.39622 1.836640 1.804320 0.3084 82.36 -0.2239 0.0063 0.2302 864.1094 0.164250 -348.759859 -348.753995 -348.753050 -348.789506 26.684 -1967.981803 -1981.190240 -1991.858521 -1837.586688 38076 gdb_38077 O1C2C=CC3C1C=CC23 3.57209 1.892380 1.852930 1.2434 75.37 -0.2339 -0.0052 0.2288 819.2702 0.139784 -384.680730 -384.675038 -384.674094 -384.710275 25.459 -1781.994411 -1793.533046 -1803.015962 -1664.650228 38077 gdb_38078 C1C2C3OC4C=CC2C134 2.85483 1.710470 1.151670 1.6591 82.44 -0.2103 -0.0329 0.1774 1041.3139 0.137962 -384.667718 -384.660603 -384.659659 -384.699269 28.202 -1773.829264 -1784.474954 -1793.957870 -1657.743864 38078 gdb_38079 C1C2C=CC3C4CC23C14 2.45200 1.760110 1.528250 0.5027 88.94 -0.2098 -0.0312 0.1786 990.1641 0.161866 -348.745579 -348.738314 -348.737370 -348.776888 29.973 -1959.020975 -1971.350271 -1982.019179 -1829.668779 38079 gdb_38080 C1C2C=CC3C4CC23N14 2.77421 1.723820 1.152960 2.0248 86.06 -0.2186 -0.0316 0.1870 1062.1693 0.150313 -364.806244 -364.798968 -364.798024 -364.838157 28.687 -1848.484637 -1859.917851 -1869.993763 -1725.888831 38080 gdb_38081 C1C2C=CC3C4OC23C14 2.46203 1.792600 1.553340 2.7120 78.61 -0.2092 -0.0475 0.1617 943.4690 0.138274 -384.701605 -384.694550 -384.693605 -384.732940 28.209 -1795.093661 -1805.777002 -1815.259290 -1678.872719 38081 gdb_38082 C1C2C=CC3N4CC23C14 2.46907 1.820380 1.577200 2.1868 84.96 -0.2311 -0.0516 0.1795 955.3930 0.150113 -364.794690 -364.787559 -364.786615 -364.825922 28.992 -1841.234398 -1852.758601 -1862.834513 -1718.211258 38082 gdb_38083 N1C2C=CC3C4NC23C14 2.71726 1.816020 1.242470 1.6579 84.66 -0.1844 -0.0150 0.1694 1001.8789 0.139307 -380.797521 -380.790231 -380.789287 -380.829378 28.734 -1694.406704 -1704.941953 -1714.424869 -1578.153132 38083 gdb_38084 N1C2C=CC3C4OC23C14 2.95346 1.791150 1.177960 1.0033 80.28 -0.1933 -0.0208 0.1725 1002.8572 0.126957 -400.713370 -400.706524 -400.705580 -400.744561 27.388 -1653.872133 -1663.797443 -1672.687363 -1543.938204 38084 gdb_38085 O1C2C=CC3C4OC23C14 2.54529 1.827750 1.577980 1.7760 71.62 -0.2243 -0.0694 0.1548 902.7485 0.113900 -420.618369 -420.611572 -420.610628 -420.649499 26.752 -1606.529089 -1615.596594 -1623.893518 -1503.294446 38085 gdb_38086 C1C2C=CC3C=CC1C23 2.59027 2.313410 1.549120 0.1360 83.04 -0.2253 0.0072 0.2324 901.7616 0.163633 -348.765126 -348.758876 -348.757932 -348.795376 27.056 -1971.286893 -1984.253111 -1994.922020 -1841.270166 38086 gdb_38087 C1C2C=CC3C=CC1N23 2.67969 2.384400 1.571120 1.3968 79.65 -0.2076 0.0009 0.2085 874.4529 0.151798 -364.805594 -364.799452 -364.798508 -364.835765 26.259 -1848.076756 -1860.221565 -1870.297477 -1724.387829 38087 gdb_38088 C1C2N=CN3C=NC1C23 2.93727 2.378250 1.664760 0.9844 70.66 -0.2352 -0.0179 0.2173 809.9308 0.129102 -396.924745 -396.918927 -396.917983 -396.954741 24.150 -1625.636738 -1636.206500 -1645.096420 -1514.592745 38088 gdb_38089 O1C2C=CC3C=CC1C23 2.67142 2.398090 1.611100 1.8967 75.20 -0.2389 -0.0144 0.2245 850.1085 0.139703 -384.686581 -384.680596 -384.679652 -384.716640 25.485 -1785.665966 -1797.020741 -1806.503657 -1668.644322 38089 gdb_38090 C1C2C=CC3C=CC2C13 2.74229 2.166740 1.840450 0.0741 82.96 -0.2223 0.0064 0.2286 856.1305 0.163764 -348.746521 -348.740494 -348.739550 -348.776305 27.072 -1959.612088 -1972.718241 -1983.387149 -1829.302942 38090 gdb_38091 C1C2C=CC3C=CC2N13 2.80758 2.233130 1.899980 1.3804 79.28 -0.2037 -0.0014 0.2024 825.2638 0.151840 -364.776869 -364.770959 -364.770015 -364.806569 26.318 -1830.051560 -1842.341951 -1852.417863 -1706.067077 38091 gdb_38092 O1C2C=CC3C=CC2C13 2.82193 2.213820 1.865750 1.7695 75.18 -0.2281 -0.0077 0.2204 815.6353 0.139553 -384.666401 -384.660574 -384.659630 -384.696098 25.684 -1773.002834 -1784.456756 -1793.939672 -1655.754033 38092 gdb_38093 C1C2C=CC3C=CCC123 2.89345 1.910280 1.371800 0.2284 84.39 -0.2238 0.0163 0.2400 969.6126 0.162271 -348.763128 -348.756407 -348.755463 -348.793831 28.568 -1970.033130 -1982.703792 -1993.372700 -1840.300664 38093 gdb_38094 C1C2C=CC3N=COC123 3.01845 2.034590 1.437850 1.7049 72.55 -0.2319 0.0003 0.2322 889.2138 0.127168 -400.749807 -400.743552 -400.742608 -400.780173 25.879 -1676.736678 -1687.032846 -1695.922766 -1566.285054 38094 gdb_38095 C1C2N=CN3C=NCC123 3.32897 1.908980 1.393810 0.9221 73.88 -0.2305 -0.0063 0.2243 899.5573 0.128042 -396.930810 -396.924493 -396.923548 -396.961359 25.612 -1629.442580 -1639.699215 -1648.588507 -1518.745600 38095 gdb_38096 C1C=CC2C=CC3NC123 2.96284 1.919110 1.376500 1.4705 80.45 -0.2275 0.0036 0.2311 947.4888 0.151052 -364.805249 -364.798689 -364.797744 -364.835843 27.676 -1847.860265 -1859.742776 -1869.818060 -1724.436775 38096 gdb_38097 C1C=CC2C=CC3OC123 3.01315 1.926070 1.377580 1.8440 76.53 -0.2437 -0.0024 0.2413 931.7188 0.138057 -384.685416 -384.678921 -384.677977 -384.715987 27.115 -1784.934918 -1795.969664 -1805.452580 -1668.234559 38097 gdb_38098 C1N2C=NC3C=CCC123 3.02250 2.015190 1.433260 2.0076 76.32 -0.2431 -0.0011 0.2420 907.4354 0.139293 -380.864407 -380.857997 -380.857053 -380.894907 26.551 -1736.378271 -1747.465728 -1756.948644 -1619.273169 38098 gdb_38099 C1C2C=CC3CC(C3)C12 2.56723 1.919460 1.440400 0.3917 86.85 -0.2229 0.0213 0.2442 992.8711 0.186752 -349.939378 -349.932442 -349.931498 -349.970156 29.941 -2080.288971 -2094.601824 -2106.456724 -1937.232607 38099 gdb_38100 C1C2C=CC3CC(O3)C12 2.64216 2.026780 1.502570 1.6029 79.73 -0.2313 0.0050 0.2363 935.3266 0.162757 -385.868618 -385.861940 -385.860996 -385.899229 28.349 -1899.553202 -1912.250219 -1922.919127 -1769.506982 38100 gdb_38101 C1C2CC1C1NC1C=C2 2.58272 1.968930 1.461320 1.3367 83.24 -0.2306 0.0119 0.2426 965.4841 0.175399 -365.981363 -365.974553 -365.973608 -366.012080 29.084 -1958.030765 -1971.533504 -1982.794781 -1821.313497 38101 gdb_38102 C1C2CC1C1OC1C=C2 2.59913 1.994770 1.477590 1.8932 78.99 -0.2406 -0.0030 0.2376 942.9669 0.162671 -385.864829 -385.858098 -385.857154 -385.895534 28.342 -1897.175570 -1909.839329 -1920.508237 -1767.188336 38102 gdb_38103 C1C2OC1C1NC1C=C2 2.67318 2.023760 1.505700 1.3076 75.63 -0.2362 -0.0034 0.2327 916.4193 0.151362 -401.903875 -401.897310 -401.896366 -401.934449 27.558 -1773.073115 -1784.951861 -1795.027773 -1649.381051 38103 gdb_38104 C1C2OC1C1OC1C=C2 2.68749 2.051390 1.523250 0.6828 71.46 -0.2468 -0.0189 0.2279 894.3409 0.138588 -421.785776 -421.779290 -421.778346 -421.816333 26.829 -1711.235868 -1722.275634 -1731.758550 -1594.270701 38104 gdb_38105 C1C2C=CC11NC1C=C2 2.60340 2.242110 1.652460 1.6195 80.35 -0.2072 0.0050 0.2123 871.5713 0.151236 -364.757139 -364.750835 -364.749891 -364.787197 27.646 -1817.670807 -1829.713960 -1839.789872 -1693.910972 38105 gdb_38106 C1C2C=CC11OC1C=C2 2.60146 2.276050 1.657130 2.2710 75.78 -0.2249 -0.0078 0.2171 853.6731 0.138384 -384.634959 -384.628756 -384.627812 -384.664965 26.982 -1753.272696 -1764.490675 -1773.973591 -1636.217795 38106 gdb_38107 C1C2C=CC3CC12C=C3 2.59551 2.198460 1.641120 0.1470 84.27 -0.2065 0.0140 0.2206 894.8050 0.162817 -348.723041 -348.716610 -348.715666 -348.753179 28.368 -1944.878177 -1957.730816 -1968.399724 -1814.791169 38107 gdb_38108 C1C2C=CC3OC12C=C3 2.68056 2.299740 1.695860 1.5417 77.03 -0.2082 0.0042 0.2124 847.8182 0.138076 -384.645762 -384.639486 -384.638542 -384.675815 27.245 -1760.051676 -1771.223846 -1780.706762 -1643.026267 38108 gdb_38109 C1C2C=CC3CC=C1C23 2.70286 2.236650 1.574480 0.4134 84.94 -0.2203 0.0140 0.2343 898.8190 0.163008 -348.745384 -348.739074 -348.738129 -348.775561 27.414 -1958.898610 -1971.827178 -1982.495459 -1828.836075 38109 gdb_38110 C1N=C2NC3C=CC1C23 2.78638 2.340900 1.642810 3.2196 76.26 -0.2334 -0.0082 0.2252 841.9669 0.139779 -380.835749 -380.829688 -380.828744 -380.865758 25.992 -1718.395118 -1729.701576 -1739.184492 -1600.981909 38110 gdb_38111 C1N=C2OC3C=CC1C23 2.82782 2.369890 1.672440 3.7357 71.50 -0.2412 -0.0186 0.2225 818.7558 0.127724 -400.722085 -400.716208 -400.715264 -400.751978 24.919 -1659.340874 -1669.874240 -1678.764160 -1548.592438 38111 gdb_38112 C1C2C=CC3CC=CC123 2.93270 1.877040 1.350130 0.0478 85.80 -0.2116 0.0142 0.2258 978.3734 0.162373 -348.764100 -348.757344 -348.756400 -348.794873 28.641 -1970.643069 -1983.291768 -1993.960676 -1840.954529 38112 gdb_38113 C1C2C=CC3OC=NC123 3.03650 2.019130 1.438560 1.5948 73.29 -0.2260 -0.0072 0.2188 889.5295 0.127322 -400.754478 -400.748233 -400.747289 -400.784841 25.825 -1679.667773 -1689.970216 -1698.860136 -1569.214266 38113 gdb_38114 C1C=CC23NC2C=CC13 3.00658 1.888560 1.354320 1.6776 81.51 -0.2182 0.0019 0.2201 955.5293 0.151137 -364.806168 -364.799578 -364.798634 -364.836819 27.731 -1848.436946 -1860.300631 -1870.376543 -1725.049224 38114 gdb_38115 C1C=CC23OC2C=CC13 3.06112 1.892460 1.354130 2.0611 77.55 -0.2282 -0.0051 0.2231 940.3476 0.138188 -384.686525 -384.680020 -384.679075 -384.717131 27.130 -1785.630825 -1796.659296 -1806.141584 -1668.952429 38115 gdb_38116 C1N2C=NC3CC=CC123 3.05808 1.976910 1.413130 1.7993 77.35 -0.2387 -0.0043 0.2343 915.7178 0.139277 -380.864055 -380.857595 -380.856651 -380.894644 26.655 -1736.157388 -1747.213469 -1756.696385 -1619.108134 38116 gdb_38117 C1C2C=CC3CC12CO3 2.49498 2.206970 1.597780 1.6233 79.31 -0.2334 0.0041 0.2375 904.0414 0.162881 -385.861199 -385.854695 -385.853751 -385.891538 28.140 -1894.897712 -1907.703916 -1918.372824 -1764.680810 38117 gdb_38118 C1C2C=CC3CCC12C3 2.39379 2.163470 1.554490 0.2687 86.56 -0.2257 0.0181 0.2438 953.1885 0.186972 -349.946557 -349.939798 -349.938854 -349.977071 29.667 -2084.793858 -2099.217780 -2111.072680 -1941.571832 38118 gdb_38119 C1C2C=CC3CCC12O3 2.47118 2.258710 1.592700 1.4103 79.26 -0.2178 0.0099 0.2278 908.1438 0.162501 -385.872682 -385.866074 -385.865130 -385.903160 28.433 -1902.103398 -1914.844341 -1925.513249 -1771.973719 38119 gdb_38120 C1C2C=CC3COC12C3 2.43650 2.274970 1.602200 1.3024 79.25 -0.2234 0.0090 0.2324 901.7960 0.162604 -385.859819 -385.853271 -385.852326 -385.890197 28.343 -1894.031750 -1906.810343 -1917.478624 -1763.839320 38120 gdb_38121 C1C2C=CC3OCC12O3 2.58747 2.299490 1.637300 1.5814 71.85 -0.2296 -0.0036 0.2261 859.4470 0.138443 -421.790381 -421.784054 -421.783109 -421.820637 26.839 -1714.125547 -1725.265087 -1734.747375 -1596.971499 38121 gdb_38122 C1CC23CC1C=CC2N3 2.40029 2.204660 1.566610 1.8489 82.36 -0.2259 0.0043 0.2302 928.6313 0.175542 -365.982944 -365.976319 -365.975375 -366.013371 28.909 -1959.022857 -1972.641685 -1983.903589 -1822.123611 38122 gdb_38123 C1CC23CC1C=CC2O3 2.40728 2.233230 1.576780 2.4094 78.30 -0.2459 -0.0035 0.2424 910.0061 0.162809 -385.862323 -385.855821 -385.854877 -385.892665 28.200 -1895.603033 -1908.410491 -1919.079399 -1765.388012 38123 gdb_38124 C1OC2CC11NC1C=C2 2.50208 2.247150 1.610590 1.9672 75.27 -0.2359 -0.0099 0.2261 879.9944 0.151465 -401.895320 -401.888964 -401.888020 -401.925548 27.378 -1767.704776 -1779.714670 -1789.790582 -1643.795594 38124 gdb_38125 C1OC2CC11OC1C=C2 2.50968 2.273740 1.621810 1.2172 71.27 -0.2515 -0.0183 0.2332 861.6527 0.138546 -421.772991 -421.766723 -421.765779 -421.803175 26.751 -1703.213166 -1714.389729 -1723.872645 -1586.013937 38125 gdb_38126 C1C2C=CC3CCC2C13 2.65451 1.997210 1.774320 0.2090 85.04 -0.2283 0.0200 0.2482 914.1138 0.187801 -349.962440 -349.956073 -349.955128 -349.992585 28.422 -2094.760584 -2109.430489 -2121.284762 -1951.307006 38126 gdb_38127 C1C2C=CC3COC2C13 2.72242 2.083880 1.825400 1.3921 77.90 -0.2245 0.0158 0.2403 864.7550 0.163734 -385.884005 -385.877873 -385.876929 -385.914017 26.877 -1909.208683 -1922.248320 -1932.917228 -1778.786585 38127 gdb_38128 C1C2C=CC3OCC2C13 2.75635 2.050420 1.810500 1.5998 77.60 -0.2358 0.0070 0.2429 866.2223 0.163948 -385.882447 -385.876336 -385.875391 -385.912442 26.825 -1908.231024 -1921.283838 -1931.952119 -1777.798258 38128 gdb_38129 C1CC2C=CC3OC2C13 2.72292 2.039950 1.804850 1.8460 77.13 -0.2308 0.0037 0.2344 871.6340 0.163597 -385.882224 -385.876048 -385.875104 -385.912293 27.054 -1908.091089 -1921.103116 -1931.772024 -1777.704759 38129 gdb_38130 C1OC2C3OC2C1C=C3 2.79083 2.128280 1.854870 1.2024 70.23 -0.2389 -0.0015 0.2374 823.5166 0.139446 -421.802216 -421.796271 -421.795327 -421.832160 25.511 -1721.552116 -1732.931364 -1742.414280 -1604.202286 38130 gdb_38131 C1OC2C=CC3OC2C13 2.82641 2.096800 1.843160 1.3020 69.84 -0.2315 -0.0085 0.2230 824.0312 0.139740 -421.800218 -421.794306 -421.793362 -421.830124 25.444 -1720.298353 -1731.698309 -1741.181225 -1602.924677 38131 gdb_38132 C1C2C3OCC3N=CN12 2.95911 1.925140 1.434530 1.2331 72.78 -0.2417 0.0045 0.2462 914.7435 0.139233 -417.963863 -417.957232 -417.956288 -417.994894 26.429 -1662.111954 -1673.060103 -1682.543019 -1545.084035 38132 gdb_38133 C1C2C=CC3CCC3C12 2.66359 1.811340 1.335910 0.3371 86.62 -0.2210 0.0247 0.2457 1028.8026 0.186263 -349.946231 -349.939018 -349.938074 -349.977634 30.203 -2084.589291 -2098.728323 -2110.583223 -1941.925119 38133 gdb_38134 C1C2C=CC3COC3C12 2.75604 1.863240 1.350740 1.4806 79.87 -0.2304 0.0177 0.2481 983.7645 0.162477 -385.870584 -385.863578 -385.862633 -385.902152 28.392 -1900.786884 -1913.278079 -1923.946359 -1771.341190 38134 gdb_38135 C1C2C=CC3OCC3C12 2.74585 1.881280 1.385010 2.0258 79.34 -0.2341 0.0048 0.2389 971.2644 0.162521 -385.868270 -385.861331 -385.860386 -385.899558 28.403 -1899.334829 -1911.868066 -1922.536346 -1769.713432 38135 gdb_38136 C1C2C=CC3OCC3N12 2.79229 1.982100 1.440130 0.9891 76.31 -0.2261 -0.0057 0.2205 928.7935 0.150652 -401.902848 -401.896122 -401.895178 -401.933787 27.511 -1772.428663 -1784.206380 -1794.282292 -1648.965640 38136 gdb_38137 C1CC2C3NC3C=CC12 2.69221 1.877540 1.379650 1.3983 83.31 -0.2257 0.0154 0.2411 992.4827 0.174950 -365.989214 -365.982167 -365.981223 -366.020453 29.329 -1962.957339 -1976.311358 -1987.573262 -1826.567630 38137 gdb_38138 C1CC2C3OC3C=CC12 2.73638 1.908260 1.405640 1.7059 79.33 -0.2370 0.0002 0.2372 965.7674 0.162191 -385.874076 -385.867141 -385.866197 -385.905207 28.569 -1902.978146 -1915.513893 -1926.182801 -1773.258230 38138 gdb_38139 C1OC2C3NC3C=CC12 2.77269 1.919200 1.394570 2.2207 75.91 -0.2319 0.0058 0.2377 947.8011 0.151163 -401.909100 -401.902333 -401.901389 -401.940167 27.561 -1776.351850 -1788.103838 -1798.179750 -1652.969148 38139 gdb_38140 C1OC2C3OC3C=CC12 2.81632 1.948000 1.416670 2.8484 71.95 -0.2439 -0.0103 0.2336 923.2036 0.138367 -421.792361 -421.785670 -421.784726 -421.823431 26.804 -1715.368015 -1726.279142 -1735.762058 -1598.724760 38140 gdb_38141 C1OC2C=CC3NC3C12 2.83422 1.839010 1.345960 3.2171 75.79 -0.2367 0.0022 0.2389 966.8644 0.151158 -401.907933 -401.901066 -401.900122 -401.939464 27.569 -1775.619547 -1787.308784 -1797.384696 -1652.528009 38141 gdb_38142 C1OC2C=CC3OC3C12 2.84609 1.882000 1.370190 2.6212 71.75 -0.2458 -0.0138 0.2320 940.4834 0.138340 -421.791536 -421.784739 -421.783794 -421.823090 26.835 -1714.850320 -1725.694931 -1735.177219 -1598.510779 38142 gdb_38143 C1C2C=CC3CCCC123 2.85584 1.764090 1.280570 0.3380 86.65 -0.2230 0.0241 0.2471 1042.7961 0.186217 -349.971261 -349.964120 -349.963175 -350.002506 30.135 -2100.295841 -2114.480054 -2126.334327 -1957.532523 38143 gdb_38144 C1C2C=CC3CCOC123 2.77145 1.919650 1.395450 1.1764 79.25 -0.2163 0.0158 0.2321 966.3950 0.162233 -385.889597 -385.882693 -385.881749 -385.920672 28.643 -1912.717713 -1925.272913 -1935.941821 -1782.962657 38144 gdb_38145 C1C2C=CC3COCC123 2.95299 1.792720 1.306170 1.4147 79.28 -0.2324 0.0139 0.2463 990.4635 0.162306 -385.887764 -385.880805 -385.879861 -385.918991 28.491 -1911.567489 -1924.088176 -1934.757084 -1781.907814 38145 gdb_38146 C1C2C=CC3OCCC123 2.79344 1.895870 1.395210 1.6971 79.26 -0.2349 0.0108 0.2458 966.2184 0.162319 -385.891282 -385.884386 -385.883441 -385.922331 28.512 -1913.775066 -1926.335286 -1937.003566 -1784.003694 38146 gdb_38147 C1C2C=CC3OCOC123 2.86504 1.986380 1.434030 1.4321 71.94 -0.2318 0.0004 0.2322 913.9750 0.138222 -421.812294 -421.805650 -421.804706 -421.843153 27.024 -1727.876152 -1738.816771 -1748.299687 -1611.100492 38147 gdb_38148 C1CC23NC2C=CC3O1 2.85283 1.901810 1.391570 0.6987 75.29 -0.2345 -0.0044 0.2301 946.9079 0.151021 -401.931559 -401.924778 -401.923834 -401.962597 27.661 -1790.445074 -1802.188278 -1812.264190 -1667.044174 38148 gdb_38149 C1CC23OC2C=CC3O1 3.02517 1.859550 1.330050 1.0231 71.68 -0.2516 -0.0106 0.2410 949.4380 0.137975 -421.810996 -421.804252 -421.803308 -421.842112 27.106 -1727.061645 -1737.939514 -1747.422430 -1610.447255 38149 gdb_38150 C1CC2C=CC3NC23C1 2.90550 1.780030 1.285400 1.6850 82.82 -0.2209 0.0162 0.2371 1021.0734 0.174709 -366.010222 -366.003170 -366.002226 -366.041472 29.416 -1976.140048 -1989.490929 -2000.752833 -1839.757242 38150 gdb_38151 C1CC2C=CC3OC23C1 2.96214 1.783550 1.288500 1.9716 78.69 -0.2436 0.0027 0.2463 1003.5766 0.161950 -385.894957 -385.887994 -385.887050 -385.926166 28.734 -1916.081161 -1928.599338 -1939.268246 -1786.410191 38151 gdb_38152 C1N2C=NC3COCC123 3.07810 1.884130 1.362200 1.8262 71.28 -0.2520 -0.0063 0.2457 928.5204 0.139270 -417.987259 -417.980626 -417.979682 -418.018225 26.495 -1676.793154 -1687.740049 -1697.222965 -1559.724448 38152 gdb_38153 C1OCC23NC2C=CC13 3.02401 1.801820 1.312600 2.1277 75.48 -0.2390 -0.0015 0.2375 967.5580 0.151134 -401.929876 -401.923095 -401.922150 -401.960947 27.581 -1789.388977 -1801.132180 -1811.207465 -1666.008785 38153 gdb_38154 C1OCC23OC2C=CC13 3.07409 1.806580 1.312750 1.8834 71.55 -0.2474 -0.0086 0.2388 952.3904 0.138078 -421.808979 -421.802251 -421.801307 -421.840038 27.049 -1725.795960 -1736.683868 -1746.166784 -1609.145802 38154 gdb_38155 C1C2C=CC=CC=CC12 2.26367 1.940220 1.316040 0.4877 89.09 -0.1998 -0.0332 0.1666 1027.4627 0.161989 -348.742637 -348.735187 -348.734243 -348.774126 30.394 -1957.174843 -1969.388051 -1980.056959 -1827.935600 38155 gdb_38156 N1C2C=CC=CC=CC12 2.31194 1.991470 1.355080 1.5403 85.24 -0.2079 -0.0432 0.1647 989.6703 0.150687 -364.786213 -364.778969 -364.778025 -364.817460 29.423 -1835.915004 -1847.368298 -1857.444210 -1712.901277 38156 gdb_38157 O1C2C=CC=CC=CC12 2.32554 2.054050 1.377280 1.5133 81.72 -0.2118 -0.0411 0.1707 966.7460 0.137382 -384.668508 -384.661314 -384.660370 -384.699760 28.805 -1774.324996 -1784.921113 -1794.404029 -1658.051970 38157 gdb_38158 C1C2C=CCC3CC12C3 2.40731 2.094070 1.414670 0.3734 87.71 -0.2340 0.0193 0.2533 991.2455 0.185718 -349.920628 -349.913543 -349.912599 -349.951516 30.479 -2068.523178 -2082.742532 -2094.597432 -1925.535839 38158 gdb_38159 C1C2C=CCC3CC12O3 2.47450 2.162730 1.457050 1.4970 79.97 -0.2180 0.0114 0.2293 941.7969 0.161275 -385.836820 -385.829923 -385.828979 -385.867559 29.312 -1879.599671 -1892.159263 -1902.828171 -1749.633771 38159 gdb_38160 C1C2CC11NC1C=CC2 2.41126 2.145360 1.434890 1.7889 83.71 -0.2360 0.0135 0.2496 963.1669 0.174289 -365.960245 -365.953325 -365.952381 -365.991003 29.696 -1944.779030 -1958.212743 -1969.474647 -1808.087490 38160 gdb_38161 C1C2CC11OC1C=CC2 2.41381 2.176580 1.446280 2.5191 79.31 -0.2502 0.0041 0.2543 942.5813 0.161456 -385.841396 -385.834571 -385.833627 -385.872101 29.039 -1882.471152 -1895.075925 -1905.744833 -1752.483917 38161 gdb_38162 C1C2N=COC3CC12C3 2.55497 2.232380 1.512730 2.0884 76.13 -0.2270 0.0096 0.2366 900.2429 0.150251 -401.899670 -401.893077 -401.892133 -401.930138 27.907 -1770.434440 -1782.295615 -1792.371527 -1646.675860 38162 gdb_38163 C1N2CC11OC1C=CC2 2.48327 2.215060 1.470110 1.9062 76.10 -0.2268 -0.0051 0.2217 913.2131 0.149737 -401.864626 -401.857942 -401.856998 -401.895202 28.248 -1748.444014 -1760.248086 -1770.323998 -1624.753205 38163 gdb_38164 C1C2C=CCC3CCC123 2.54233 1.860870 1.251560 0.3120 87.33 -0.2247 0.0244 0.2491 1059.5386 0.185213 -349.946276 -349.938703 -349.937758 -349.978669 30.906 -2084.617528 -2098.530658 -2110.384931 -1942.574591 38164 gdb_38165 C1C2C=CCC3COC123 2.60612 1.921380 1.283360 1.6168 80.05 -0.2226 0.0171 0.2397 1006.8216 0.161282 -385.866789 -385.859501 -385.858557 -385.898731 29.332 -1898.405488 -1910.719724 -1921.388632 -1769.194482 38165 gdb_38166 C1C2C=CCC3OCC123 2.58404 1.922500 1.275710 1.5994 80.12 -0.2330 0.0157 0.2486 1008.3258 0.161525 -385.867826 -385.860609 -385.859665 -385.899452 29.157 -1899.056215 -1911.415004 -1922.083912 -1769.646916 38166 gdb_38167 C1C2N=COC3CCC123 2.62246 2.006420 1.371890 2.1579 76.09 -0.2308 0.0242 0.2551 957.0733 0.150308 -401.935731 -401.928770 -401.927825 -401.967010 28.129 -1793.063042 -1804.693294 -1814.768578 -1669.813372 38167 gdb_38168 C1C2N=COC3CNC123 2.67304 2.029450 1.377120 1.3239 72.33 -0.2144 0.0194 0.2338 932.7504 0.138942 -417.971241 -417.964425 -417.963481 -418.002348 27.435 -1666.741715 -1677.573775 -1687.056691 -1549.761487 38168 gdb_38169 C1C2N=COC3COC123 2.71752 2.045900 1.376840 1.6385 68.68 -0.2235 0.0137 0.2372 914.7261 0.126141 -437.849634 -437.842914 -437.841970 -437.880734 26.639 -1602.703167 -1612.706915 -1621.596835 -1492.456110 38169 gdb_38170 C1CC23NC2C=CCC13 2.52666 1.891600 1.296430 1.8892 83.69 -0.2232 0.0118 0.2350 1026.9634 0.174186 -365.991166 -365.983829 -365.982885 -366.022975 29.973 -1964.182236 -1977.354278 -1988.616182 -1828.150208 38170 gdb_38171 C1CC23OC2C=CCC13 2.57336 1.897580 1.299750 2.1171 79.73 -0.2420 0.0040 0.2460 1010.3224 0.161344 -385.874343 -385.867111 -385.866167 -385.906032 29.334 -1903.145691 -1915.495068 -1926.163976 -1773.775925 38171 gdb_38172 C1N2C=NCC3OCC123 2.72263 2.017650 1.333360 2.4719 72.54 -0.2363 0.0025 0.2388 941.0427 0.138458 -417.962436 -417.955584 -417.954640 -417.993667 27.158 -1661.216498 -1672.025968 -1681.508884 -1544.314082 38172 gdb_38173 C1OC2CC=CC3NC123 2.64303 1.932470 1.280880 1.8320 76.25 -0.2360 -0.0004 0.2356 985.3988 0.150278 -401.910677 -401.903638 -401.902693 -401.942106 28.297 -1777.341431 -1788.922737 -1798.998022 -1654.185888 38173 gdb_38174 C1OC2CC=CC3OC123 2.67899 1.942010 1.286590 1.6791 72.34 -0.2483 -0.0079 0.2404 968.7933 0.137364 -421.791778 -421.784810 -421.783866 -421.823187 27.709 -1715.002177 -1725.739484 -1735.222400 -1598.571647 38174 gdb_38175 C1C2C=CCCC=CC12 2.99155 1.547760 1.216930 0.2025 90.19 -0.2120 0.0052 0.2172 1085.6933 0.184690 -349.899784 -349.892070 -349.891125 -349.931323 32.277 -2055.443380 -2069.268031 -2081.122303 -1912.864550 38175 gdb_38176 C1C2C=CCOC=NC12 2.88737 1.647650 1.194010 1.3591 82.00 -0.2160 -0.0092 0.2068 1039.9889 0.149033 -401.892989 -401.885485 -401.884540 -401.924650 30.059 -1766.242052 -1777.531567 -1787.606851 -1643.232090 38176 gdb_38177 C1CC=CC2NC2C=C1 3.02980 1.583760 1.236160 1.2139 86.76 -0.2114 0.0056 0.2170 1055.4483 0.173160 -365.941571 -365.933968 -365.933024 -365.973104 31.387 -1933.060927 -1946.066051 -1957.327955 -1796.855706 38177 gdb_38178 C1CC=CC2OC2C=C1 3.05735 1.602070 1.246230 1.7282 82.53 -0.2199 -0.0039 0.2160 1032.4021 0.160204 -385.823184 -385.815646 -385.814702 -385.854739 30.633 -1871.042958 -1883.200317 -1893.869225 -1741.589106 38178 gdb_38179 C1C2CC(C12)C1CCC1 4.42471 0.949120 0.849430 0.2548 89.93 -0.2497 0.0884 0.3382 1442.8673 0.207559 -351.115616 -351.107298 -351.106353 -351.148917 32.914 -2190.537283 -2205.760023 -2218.800288 -2035.693162 38179 gdb_38180 C1C2CC(C12)C1CCO1 4.45704 1.002850 0.894330 1.5119 82.69 -0.2397 0.0859 0.3256 1353.8729 0.183698 -387.039176 -387.030987 -387.030042 -387.072826 31.209 -2006.237262 -2019.763218 -2031.617491 -1864.727080 38180 gdb_38181 C1C2CC(C12)C1COC1 4.47594 0.963230 0.866370 2.0274 82.02 -0.2421 0.0801 0.3222 1374.1748 0.183751 -387.033522 -387.025295 -387.024351 -387.067536 31.073 -2002.689326 -2016.191437 -2028.046337 -1861.407557 38181 gdb_38182 C1C2CC(C3CCO3)N12 3.80231 1.196930 1.126050 2.3086 77.90 -0.2265 0.0781 0.3046 1162.2863 0.172491 -403.076665 -403.068770 -403.067826 -403.109651 30.205 -1881.157775 -1893.979039 -1905.240943 -1745.608301 38182 gdb_38183 C1C2OC(C12)C1CCC1 4.51911 1.039360 1.013770 1.5554 82.20 -0.2324 0.0850 0.3174 1275.0362 0.183521 -387.034717 -387.026727 -387.025783 -387.067546 31.376 -2003.439199 -2017.090030 -2028.944930 -1861.413832 38183 gdb_38184 C1C2OC(C12)C1CCO1 4.73490 1.033510 0.924640 0.2476 75.35 -0.2325 0.0655 0.2980 1288.4249 0.159574 -422.956087 -422.948151 -422.947207 -422.989536 29.768 -1817.764934 -1829.671917 -1840.340825 -1689.243560 38184 gdb_38185 C1C2OC(C12)C1COC1 4.57353 1.061100 1.047560 2.9702 74.46 -0.2403 0.0766 0.3168 1205.7727 0.159699 -422.951440 -422.943603 -422.942659 -422.984507 29.576 -1814.848899 -1826.818006 -1837.486914 -1686.087818 38185 gdb_38186 C1CC(C1)C1CC2OC12 4.10807 1.015360 0.913640 1.6964 82.26 -0.2487 0.0844 0.3331 1339.2037 0.183421 -387.038222 -387.030128 -387.029184 -387.071474 31.424 -2005.638618 -2019.224188 -2031.079088 -1863.878688 38186 gdb_38187 C1CC(O1)C1CC2NC12 4.20136 1.056920 0.946100 1.7997 78.99 -0.2223 0.0796 0.3019 1286.4647 0.172461 -403.077029 -403.069013 -403.068069 -403.110472 30.454 -1881.386189 -1894.131524 -1905.393428 -1746.123486 38187 gdb_38188 C1CC(O1)C1CC2OC12 4.26026 1.063130 0.951320 2.6371 75.00 -0.2388 0.0730 0.3118 1261.9470 0.159609 -422.960989 -422.953057 -422.952113 -422.994424 29.710 -1820.840983 -1832.750476 -1843.419384 -1692.310824 38188 gdb_38189 C1OCC1C1CC2OC12 4.29615 1.021000 0.920690 2.0909 74.43 -0.2435 0.0736 0.3170 1279.4890 0.159615 -422.956026 -422.948035 -422.947091 -422.989967 29.569 -1817.726656 -1829.599126 -1840.268034 -1689.514017 38189 gdb_38190 C12CC34CC(O3)C4(C1)C2 3.21358 1.815650 1.796760 1.9146 78.99 -0.2298 0.0918 0.3216 876.6124 0.161736 -385.776711 -385.770534 -385.769590 -385.806657 27.641 -1841.880732 -1854.892131 -1865.561039 -1711.417218 38190 gdb_38191 C12CC34CC(C3)C4(C1)C2 3.12704 1.787360 1.764680 0.2649 86.45 -0.2557 0.0962 0.3519 917.4075 0.186657 -349.864991 -349.858775 -349.857831 -349.894911 28.500 -2033.610459 -2048.375119 -2060.230019 -1890.015692 38191 gdb_38192 C12OC34CC(C3)C4(C1)C2 3.22938 1.843010 1.841470 1.4332 78.74 -0.2442 0.0877 0.3320 867.0798 0.162540 -385.779898 -385.773938 -385.772993 -385.809649 27.110 -1843.880603 -1857.028172 -1867.696452 -1713.294725 38192 gdb_38193 C1C2CC11N3CC1(C3)O2 3.29714 1.859620 1.852370 1.0638 75.17 -0.2356 0.0694 0.3050 845.5677 0.150670 -401.799311 -401.793383 -401.792439 -401.829062 26.553 -1707.458264 -1719.736733 -1729.812645 -1583.249760 38193 gdb_38194 C12CC34CC(C3)C4(C1)O2 3.21170 1.849360 1.818690 1.6585 78.82 -0.2333 0.0945 0.3277 870.6002 0.162220 -385.786007 -385.779915 -385.778971 -385.815882 27.333 -1847.714056 -1860.778793 -1871.447701 -1717.205989 38194 gdb_38195 C1C2CC34CC(O3)C14O2 3.29584 1.864480 1.843400 0.9251 71.51 -0.2312 0.0648 0.2961 833.2052 0.137190 -421.691371 -421.685289 -421.684345 -421.721303 26.561 -1651.995881 -1663.289161 -1672.772077 -1534.638520 38195 gdb_38196 C1C2CC11C=CC3C1N23 2.71212 1.995890 1.449070 1.1450 85.71 -0.2215 -0.0484 0.1731 935.8008 0.149924 -364.765604 -364.758770 -364.757825 -364.796279 28.607 -1822.982671 -1834.693244 -1844.768528 -1699.610009 38196 gdb_38197 C1C2CC11C=CC3C2C13 2.68746 1.921050 1.393710 0.6806 90.25 -0.2102 -0.0320 0.1782 974.7074 0.162039 -348.721848 -348.714906 -348.713962 -348.752603 29.374 -1944.129559 -1956.661541 -1967.330449 -1814.429723 38197 gdb_38198 C1C2CC11C=CC3C2N13 3.29949 2.145160 1.770050 1.3617 80.74 -0.1990 -0.0112 0.1879 827.8088 0.149999 -364.663847 -364.657963 -364.657019 -364.693436 26.812 -1759.129238 -1771.435944 -1781.511856 -1635.075101 38198 gdb_38199 C1C2OC11C=CC3C2C13 2.75356 1.987450 1.428250 1.8601 82.35 -0.2063 -0.0500 0.1564 924.9984 0.137728 -384.636607 -384.629852 -384.628908 -384.667266 28.101 -1754.306831 -1765.178424 -1774.661340 -1637.661693 38199 gdb_38200 C1C2CC11C=CCC1C2 3.17050 1.734840 1.410740 0.1309 86.92 -0.2313 0.0198 0.2511 991.0836 0.186984 -349.949022 -349.942423 -349.941479 -349.979483 29.065 -2086.340668 -2100.864991 -2112.719892 -1943.085384 38200 gdb_38201 C1C2CC11C=CCC1O2 3.26818 1.797770 1.463500 1.5197 79.59 -0.2336 0.0100 0.2436 936.7367 0.162656 -385.865133 -385.858763 -385.857819 -385.895421 27.764 -1897.366333 -1910.256623 -1920.925531 -1767.117427 38201 gdb_38202 C1C2CC11N=COC1C2 3.31742 1.852200 1.507940 1.7632 74.59 -0.2463 0.0108 0.2571 901.0068 0.151926 -401.935322 -401.929189 -401.928245 -401.965481 26.300 -1792.806391 -1804.956220 -1815.032132 -1668.853910 38202 gdb_38203 C1C2CC11N=COC1O2 3.42777 1.926920 1.570430 1.1660 67.21 -0.2549 0.0004 0.2553 847.6292 0.127444 -437.852040 -437.846121 -437.845177 -437.882043 25.012 -1604.212953 -1614.719336 -1623.609256 -1493.277520 38203 gdb_38204 C1C2CC3CC=CC13O2 3.25379 1.778620 1.441650 1.8972 79.27 -0.2332 0.0060 0.2392 946.0005 0.162579 -385.866025 -385.859578 -385.858634 -385.896420 27.895 -1897.926071 -1910.768043 -1921.436951 -1767.744309 38204 gdb_38205 C1N2CC11N=COC1C2 3.47292 1.847960 1.518330 1.0660 70.71 -0.2400 0.0025 0.2425 877.2630 0.140340 -417.958833 -417.952827 -417.951883 -417.988921 25.435 -1658.955583 -1670.295926 -1679.778842 -1541.335924 38205 gdb_38206 C1C2CC11C=CCCC21 3.12607 1.631810 1.323840 0.3663 88.66 -0.2341 0.0198 0.2539 1038.3014 0.186392 -349.914346 -349.907477 -349.906533 -349.945180 29.665 -2064.581166 -2078.936062 -2090.790962 -1921.559942 38206 gdb_38207 C1C2CC11C=CCOC21 3.23018 1.736680 1.397260 1.1765 81.35 -0.2409 0.0111 0.2520 969.4696 0.162107 -385.833384 -385.826734 -385.825790 -385.864059 28.184 -1877.443550 -1890.158137 -1900.827045 -1747.437490 38207 gdb_38208 C1C2CC11N=COCC21 3.31524 1.739720 1.413720 2.1380 76.29 -0.2426 0.0182 0.2608 940.4810 0.151499 -401.898813 -401.892416 -401.891471 -401.929401 26.844 -1769.896665 -1781.880831 -1791.956116 -1646.213386 38208 gdb_38209 C1C2NC11C=CCOC21 3.25150 1.748620 1.404920 1.7167 77.67 -0.2326 0.0010 0.2336 947.2713 0.150466 -401.865085 -401.858495 -401.857551 -401.895756 27.580 -1748.732041 -1760.595099 -1770.671011 -1625.100845 38209 gdb_38210 C1C2OC11C=CCCC21 3.18061 1.658830 1.339860 2.3998 80.80 -0.2280 0.0037 0.2317 996.0501 0.161587 -385.823588 -385.816790 -385.815845 -385.854416 28.782 -1871.296471 -1883.918187 -1894.586468 -1741.386421 38210 gdb_38211 C1C2OC11C=CCOC21 3.27761 1.761800 1.413150 1.9381 73.61 -0.2349 -0.0053 0.2296 928.9124 0.137263 -421.739600 -421.733015 -421.732071 -421.770279 27.291 -1682.260013 -1693.237655 -1702.720571 -1565.371401 38211 gdb_38212 C1N2CC11N=COCC21 3.38220 1.762750 1.421550 1.1044 72.28 -0.2305 0.0092 0.2397 917.0594 0.139749 -417.919297 -417.912954 -417.912010 -417.949956 26.130 -1634.146388 -1645.275260 -1654.758176 -1516.885036 38212 gdb_38213 C1C2CC11CC=CC1C2 3.14814 1.756080 1.430550 0.1248 86.46 -0.2346 0.0236 0.2582 983.7182 0.186884 -349.949169 -349.942594 -349.941650 -349.979581 29.026 -2086.432912 -2100.972296 -2112.827196 -1943.146879 38213 gdb_38214 C1C2CC11CC=CC1O2 3.24338 1.816530 1.479950 1.7315 78.97 -0.2357 0.0137 0.2494 931.2597 0.162606 -385.864950 -385.858608 -385.857664 -385.895192 27.691 -1897.251499 -1910.159359 -1920.828267 -1766.973728 38214 gdb_38215 C1C2CC11OC=NC1C2 3.30290 1.853120 1.509820 1.8053 74.16 -0.2483 0.0130 0.2613 901.2109 0.151911 -401.935388 -401.929272 -401.928328 -401.965524 26.305 -1792.847806 -1805.008303 -1815.084215 -1668.880893 38215 gdb_38216 C1C2CC3C=CCC13O2 3.23126 1.802250 1.465480 1.5898 78.77 -0.2398 0.0138 0.2537 937.3623 0.162433 -385.865637 -385.859200 -385.858256 -385.895994 27.904 -1897.682597 -1910.530844 -1921.199752 -1767.476990 38216 gdb_38217 C1N2CC11OC=NC1C2 3.45194 1.847920 1.519210 0.9939 70.51 -0.2434 0.0060 0.2494 878.0598 0.140317 -417.959206 -417.953211 -417.952267 -417.989274 25.459 -1659.189644 -1670.536890 -1680.019806 -1541.557435 38217 gdb_38218 C1C2CC11CC=CCC21 3.03996 1.699420 1.348000 0.0896 87.32 -0.2387 0.0319 0.2706 1021.5839 0.186258 -349.918001 -349.911128 -349.910184 -349.948902 29.602 -2066.874711 -2081.227097 -2093.081997 -1923.895531 38218 gdb_38219 C1C2CC11CN=COC21 3.26013 1.797630 1.447490 1.9853 75.65 -0.2458 0.0257 0.2715 926.9056 0.151217 -401.903069 -401.896653 -401.895709 -401.933581 26.921 -1772.567343 -1784.539587 -1794.615499 -1648.836373 38219 gdb_38220 C1C2CC11OC=NCC21 3.26451 1.777890 1.430970 1.9647 75.50 -0.2478 0.0245 0.2724 933.8874 0.151324 -401.901907 -401.895539 -401.894595 -401.932436 26.891 -1771.838177 -1783.840542 -1793.916454 -1648.117876 38220 gdb_38221 C1C2NC11CN=COC21 3.28283 1.810780 1.457510 1.3124 72.21 -0.2469 0.0174 0.2642 904.4537 0.139528 -417.934357 -417.928009 -417.927064 -417.964848 26.333 -1643.596673 -1654.722408 -1664.204696 -1526.229900 38221 gdb_38222 C1C2OC11CC=CCC21 3.09387 1.728370 1.368550 1.9767 79.65 -0.2308 0.0208 0.2516 977.8025 0.161540 -385.829183 -385.822410 -385.821466 -385.860021 28.682 -1874.807384 -1887.444788 -1898.113696 -1744.903609 38222 gdb_38223 C1C2OC11CN=COC21 3.30681 1.827460 1.469390 1.0426 68.30 -0.2509 0.0123 0.2631 885.0472 0.126303 -437.809404 -437.803067 -437.802123 -437.839893 26.034 -1577.458480 -1587.702564 -1596.592484 -1466.828015 38223 gdb_38224 C1N2CC11OC=NCC21 3.32986 1.797500 1.437710 1.0135 71.93 -0.2472 0.0162 0.2634 911.4105 0.139560 -417.924984 -417.918679 -417.917735 -417.955525 26.206 -1637.715031 -1648.867749 -1658.350665 -1520.379633 38224 gdb_38225 C1C2CC11CCC3C1N23 3.03684 2.042500 1.689670 1.8917 83.44 -0.2189 0.0282 0.2471 886.0395 0.173845 -365.876057 -365.869727 -365.868782 -365.906075 28.496 -1891.950303 -1905.754246 -1917.015522 -1754.794406 38225 gdb_38226 C1C2CC11CCC3C2C13 2.99275 2.016100 1.673670 0.3049 86.67 -0.2418 0.0731 0.3149 907.5277 0.186298 -349.844189 -349.837957 -349.837013 -349.874084 28.768 -2020.557017 -2035.311636 -2047.166536 -1876.946562 38226 gdb_38227 C1C2CC11CCC3C2N13 3.07585 2.063060 1.722060 1.2624 82.50 -0.2168 0.0683 0.2851 878.2447 0.175030 -365.900096 -365.894046 -365.893102 -365.929883 27.670 -1907.034992 -1921.014637 -1932.276541 -1769.734140 38227 gdb_38228 C1C2CC11CCN3C2C13 3.04263 2.045070 1.694030 1.5917 83.37 -0.2149 0.0342 0.2490 883.9766 0.173789 -365.874244 -365.867926 -365.866982 -365.904236 28.522 -1890.812629 -1904.624102 -1915.886006 -1753.640416 38228 gdb_38229 C1C2CC11COC3C2C13 3.14546 2.036880 1.716290 1.5680 79.50 -0.2150 0.0586 0.2737 859.6778 0.161884 -385.756130 -385.750046 -385.749102 -385.785965 27.543 -1828.965969 -1842.035727 -1852.704635 -1698.432802 38229 gdb_38230 C1C2CC11OCC3C1N23 3.11396 2.098450 1.725730 0.5285 76.45 -0.2229 -0.0090 0.2139 841.3126 0.149044 -401.780911 -401.774634 -401.773689 -401.811005 27.443 -1695.912098 -1707.971566 -1718.046851 -1571.918830 38230 gdb_38231 C1C2CC11OCC3C2C13 3.06633 2.086780 1.723310 1.5101 79.07 -0.2382 0.0536 0.2918 858.8113 0.161801 -385.750686 -385.744641 -385.743697 -385.780467 27.547 -1825.549810 -1838.644041 -1849.312949 -1694.982758 38231 gdb_38232 C1C2OC11CCC3C2C13 3.03164 2.076690 1.708110 1.8943 78.80 -0.2402 0.0536 0.2938 863.9936 0.161473 -385.750279 -385.744117 -385.743173 -385.780154 27.915 -1825.294414 -1838.315226 -1848.984134 -1694.786347 38232 gdb_38233 C1C2OC11CCN3C2C13 3.08464 2.096300 1.720160 1.1867 75.75 -0.2179 0.0095 0.2274 843.0936 0.148813 -401.777818 -401.771511 -401.770566 -401.807858 27.772 -1693.971213 -1706.011856 -1716.087140 -1569.944059 38233 gdb_38234 C1C2OC11COC3C2C13 3.19401 2.089190 1.745630 0.6757 71.99 -0.2280 0.0354 0.2633 818.5430 0.136804 -421.658773 -421.652687 -421.651743 -421.688654 26.851 -1631.540343 -1642.831112 -1652.314028 -1514.150979 38234 gdb_38235 C1N2CC11COC3C2C13 3.27906 2.042350 1.733250 1.9627 75.52 -0.2232 0.0518 0.2750 835.3978 0.150115 -401.780235 -401.774235 -401.773291 -401.810043 26.785 -1695.487902 -1707.721190 -1717.797102 -1571.315166 38235 gdb_38236 C1N2CC11OCC3C2C13 3.19227 2.088610 1.740000 1.1713 75.24 -0.2258 0.0484 0.2742 835.0846 0.149945 -401.774882 -401.768907 -401.767963 -401.804651 26.819 -1692.128847 -1704.377822 -1714.453734 -1567.931638 38236 gdb_38237 C1C2CC11CCC=CC21 3.05239 1.702910 1.378050 0.4321 87.98 -0.2369 0.0254 0.2622 1013.6921 0.186304 -349.916390 -349.909529 -349.908585 -349.947157 29.620 -2065.863794 -2080.223710 -2092.078610 -1922.800528 38237 gdb_38238 C1C2CC11COC=NC21 3.26844 1.779090 1.445480 2.1809 76.05 -0.2376 0.0234 0.2610 928.7200 0.151294 -401.898204 -401.891749 -401.890804 -401.928793 26.906 -1769.514512 -1781.462283 -1791.537567 -1645.831860 38238 gdb_38239 C1C2CC11OCC=CC21 3.13390 1.794270 1.437980 1.1728 80.60 -0.2359 0.0157 0.2515 954.0920 0.162047 -385.834563 -385.827923 -385.826979 -385.865228 28.228 -1878.183383 -1890.904245 -1901.573153 -1748.171048 38239 gdb_38240 C1C2NC11COC=NC21 3.29457 1.792280 1.454300 1.2315 72.39 -0.2312 0.0142 0.2454 906.3461 0.139624 -417.928411 -417.922011 -417.921067 -417.959004 26.326 -1639.865505 -1650.958609 -1660.441525 -1522.562737 38240 gdb_38241 C1C2OC11CCC=CC21 3.09965 1.732170 1.396500 2.1408 80.12 -0.2286 0.0147 0.2433 970.4463 0.161486 -385.826624 -385.819819 -385.818875 -385.857424 28.758 -1873.201589 -1885.818912 -1896.487820 -1743.273968 38241 gdb_38242 C1C2OC11COC=NC21 3.32006 1.807170 1.463530 1.3167 68.43 -0.2381 0.0105 0.2486 887.6649 0.126345 -437.803390 -437.796990 -437.796046 -437.834008 26.046 -1573.684640 -1583.889192 -1592.779112 -1463.135125 38242 gdb_38243 C1N2CC11OCC=CC21 3.20186 1.808860 1.439100 1.7732 77.04 -0.2371 0.0020 0.2391 933.4158 0.150342 -401.858875 -401.852298 -401.851354 -401.889570 27.505 -1744.835210 -1756.706425 -1766.782337 -1621.219075 38243 gdb_38244 C1C2CC11CCCC1C2 2.99243 1.655700 1.356890 0.1029 88.12 -0.2810 0.0836 0.3645 1053.1118 0.210690 -351.160421 -351.153207 -351.152263 -351.192105 30.692 -2218.652823 -2234.568334 -2247.609226 -2062.794020 38244 gdb_38245 C1C2CC11CCCC1O2 3.06761 1.716290 1.406040 1.6761 80.77 -0.2349 0.0780 0.3129 997.8223 0.186469 -387.077445 -387.070435 -387.069491 -387.109269 29.356 -2030.251404 -2044.517193 -2056.372093 -1887.595390 38245 gdb_38246 C1C2CC11CCOC1C2 3.09497 1.728840 1.417000 1.4414 81.37 -0.2414 0.0879 0.3293 991.3514 0.186691 -387.080482 -387.073551 -387.072607 -387.111715 29.096 -2032.157149 -2046.472511 -2058.327411 -1889.130277 38246 gdb_38247 C1C2CC11CCOC1O2 3.17840 1.799850 1.477390 3.0217 73.86 -0.2493 0.0822 0.3315 935.0198 0.162512 -423.000657 -422.993943 -422.992999 -423.031846 27.694 -1845.733010 -1858.406809 -1869.075717 -1715.793466 38247 gdb_38248 O1CC2CC3CC2(C1)C3 3.12474 1.673740 1.383640 1.7990 81.13 -0.2387 0.0842 0.3228 1000.7087 0.186897 -387.076468 -387.069561 -387.068617 -387.107645 28.991 -2029.638327 -2043.968750 -2055.823650 -1886.576316 38248 gdb_38249 C1C2CC11COCC1O2 3.21276 1.731780 1.431690 1.8690 73.93 -0.2458 0.0774 0.3232 947.4215 0.162593 -422.990710 -422.984010 -422.983066 -423.021856 27.669 -1839.491178 -1852.173762 -1862.842670 -1709.524651 38249 gdb_38250 C1C2CC11OCCC1C2 3.09773 1.714450 1.402460 1.4360 81.19 -0.2371 0.0851 0.3221 997.6806 0.186738 -387.082235 -387.075375 -387.074431 -387.113280 29.175 -2033.257172 -2047.617088 -2059.471988 -1890.112329 38250 gdb_38251 C1C2CC11OCCC1O2 3.17505 1.774840 1.450290 0.5411 73.89 -0.2414 0.0718 0.3132 944.4489 0.162403 -422.995925 -422.989289 -422.988344 -423.026843 27.873 -1842.763637 -1855.486382 -1866.154663 -1712.654039 38251 gdb_38252 C1C2CC11OCOC1C2 3.20872 1.780590 1.458130 1.1340 74.11 -0.2468 0.0906 0.3373 940.1728 0.162639 -423.002937 -422.996302 -422.995358 -423.033834 27.616 -1847.163730 -1859.887103 -1870.556011 -1717.040954 38252 gdb_38253 C1C2CC3CCCC13O2 3.06274 1.698070 1.388230 1.6882 80.48 -0.2372 0.0803 0.3175 1006.1184 0.186390 -387.079100 -387.072081 -387.071137 -387.110458 29.530 -2031.289931 -2045.550073 -2057.404973 -1888.341498 38253 gdb_38254 C1C2CC3COCC13O2 3.20087 1.715070 1.414260 1.8292 73.65 -0.2488 0.0769 0.3257 955.2311 0.162449 -422.991707 -422.984956 -422.984012 -423.022764 27.875 -1840.116804 -1852.767386 -1863.436294 -1710.094429 38254 gdb_38255 C1C2CC3OCCC13O2 3.16438 1.770190 1.446520 0.9482 73.69 -0.2407 0.0730 0.3138 946.3825 0.162220 -422.995049 -422.988260 -422.987316 -423.026185 28.001 -1842.213939 -1854.840675 -1865.509583 -1712.241138 38255 gdb_38256 C1N2CC11OCOC1C2 3.35246 1.772240 1.463690 0.8495 70.23 -0.2325 0.0792 0.3117 917.8693 0.151069 -439.026505 -439.020015 -439.019071 -439.057269 26.753 -1713.348691 -1725.273872 -1735.349784 -1589.519830 38256 gdb_38257 C1C2CC11CCCCC21 2.91210 1.599490 1.301720 0.3456 89.35 -0.2655 0.0899 0.3554 1083.2839 0.210239 -351.125727 -351.118604 -351.117660 -351.156715 31.106 -2196.882026 -2212.854640 -2225.895532 -2040.586477 38257 gdb_38258 C1C2CC11CCCOC21 3.00514 1.694520 1.371070 1.4033 82.24 -0.2420 0.0917 0.3337 1015.1519 0.186228 -387.047220 -387.040358 -387.039413 -387.077991 29.548 -2011.284944 -2025.643605 -2037.497878 -1867.968164 38258 gdb_38259 C1C2CC11CCOCC21 3.07755 1.615080 1.334750 1.1567 82.31 -0.2430 0.0914 0.3344 1028.4868 0.186477 -387.039286 -387.032446 -387.031502 -387.070079 29.460 -2006.306288 -2020.678754 -2032.533654 -1863.003312 38259 gdb_38260 C1C2CC11COCCC21 3.06113 1.629720 1.340990 1.1257 82.52 -0.2418 0.0961 0.3379 1026.8115 0.186301 -387.039352 -387.032467 -387.031523 -387.070219 29.505 -2006.347703 -2020.691932 -2032.546832 -1863.091164 38260 gdb_38261 C1C2CC11COCCN21 3.14173 1.680250 1.386000 0.8913 79.48 -0.2172 0.0979 0.3151 990.7626 0.174031 -403.070714 -403.063914 -403.062970 -403.101479 29.026 -1877.423469 -1890.931856 -1902.193760 -1740.480298 38261 gdb_38262 C1C2CC11COCOC21 3.17290 1.726560 1.415770 1.7212 74.98 -0.2546 0.0984 0.3529 958.9934 0.162603 -422.966344 -422.959796 -422.958852 -422.996910 27.755 -1824.201293 -1836.979259 -1847.648167 -1693.870812 38262 gdb_38263 C1C2CC11OCCCC21 2.98420 1.687710 1.365110 1.3509 81.95 -0.2405 0.0913 0.3317 1019.2027 0.186307 -387.045691 -387.038851 -387.037907 -387.076456 29.634 -2010.325483 -2024.697949 -2036.552849 -1867.004937 38263 gdb_38264 C1C2CC11OCCOC21 3.07037 1.785520 1.434360 0.3052 74.81 -0.2351 0.0980 0.3331 954.2039 0.162184 -422.964083 -422.957490 -422.956546 -422.994658 28.095 -1822.782496 -1835.532223 -1846.201131 -1692.457661 38264 gdb_38265 C1C2CC11OCOCC21 3.17037 1.702460 1.402020 1.6932 74.53 -0.2555 0.0888 0.3444 965.1908 0.162717 -422.964226 -422.957706 -422.956762 -422.994773 27.862 -1822.872229 -1835.667765 -1846.336673 -1692.529825 38265 gdb_38266 C1C2NC11COCOC21 3.19205 1.739690 1.425450 1.4732 71.44 -0.2409 0.0782 0.3191 936.1829 0.150918 -438.997197 -438.990704 -438.989760 -439.027759 27.183 -1694.957657 -1706.880956 -1716.956868 -1571.002039 38266 gdb_38267 C1C2OC11CCCCC21 2.95865 1.625510 1.318920 2.1932 81.62 -0.2285 0.0794 0.3079 1039.3639 0.185501 -387.037418 -387.030364 -387.029420 -387.068411 30.222 -2005.134101 -2019.372280 -2031.227180 -1861.956627 38267 gdb_38268 C1C2OC11CCCOC21 3.04379 1.721400 1.388950 1.9742 74.60 -0.2328 0.0758 0.3086 972.5696 0.161417 -422.956031 -422.949227 -422.948283 -422.986818 28.670 -1817.729793 -1830.347117 -1841.016025 -1687.537991 38268 gdb_38269 C1C2OC11CCOCC21 3.13614 1.639430 1.352550 1.7006 74.72 -0.2341 0.0793 0.3133 984.7999 0.161669 -422.949504 -422.942738 -422.941794 -422.980289 28.573 -1813.634042 -1826.275211 -1836.944119 -1683.440985 38269 gdb_38270 C1C2OC11COCCC21 3.10844 1.656950 1.359420 1.7325 74.94 -0.2369 0.0755 0.3125 983.6576 0.161557 -422.947999 -422.941198 -422.940254 -422.978836 28.611 -1812.689641 -1825.308847 -1835.977755 -1682.529214 38270 gdb_38271 C1C2OC11COCOC21 3.21301 1.754010 1.434920 0.6081 67.51 -0.2444 0.0655 0.3100 917.2992 0.137739 -458.871838 -458.865349 -458.864405 -458.902415 26.894 -1628.564695 -1639.601951 -1649.084867 -1511.356054 38271 gdb_38272 C1N2CC11CCOCC21 3.13462 1.636370 1.342670 1.8596 78.41 -0.2257 0.0715 0.2972 1004.3807 0.174779 -403.060303 -403.053532 -403.052588 -403.091098 28.768 -1870.890473 -1884.417057 -1895.678961 -1733.966127 38272 gdb_38273 C1N2CC11OCCCC21 3.03835 1.706190 1.370700 1.7989 78.20 -0.2349 0.0771 0.3119 996.1404 0.174664 -403.070003 -403.063233 -403.062289 -403.100774 28.897 -1876.977310 -1890.504522 -1901.766426 -1740.037904 38273 gdb_38274 C1N2CC11OCOCC21 3.23147 1.721110 1.408120 0.9100 70.84 -0.2449 0.0654 0.3104 942.4985 0.151005 -438.986805 -438.980353 -438.979409 -439.017351 27.148 -1688.436584 -1700.385610 -1710.461522 -1564.470926 38274 gdb_38275 C1C2CC1C13CC(C1)C23 3.49746 1.665780 1.600240 0.4045 86.81 -0.2424 0.0917 0.3341 949.1887 0.187319 -349.834784 -349.828727 -349.827783 -349.864675 27.825 -2014.655295 -2029.519728 -2041.374628 -1871.042330 38275 gdb_38276 C1C2CC1C13CC(O1)C23 3.60452 1.727530 1.663550 1.7574 79.32 -0.2255 0.0852 0.3107 897.5283 0.162362 -385.762192 -385.756234 -385.755290 -385.792022 26.880 -1832.769929 -1845.918752 -1856.587660 -1702.233624 38276 gdb_38277 C1C2CN1C1C3CC21O3 3.70973 1.763700 1.699500 2.0219 75.43 -0.2172 0.0696 0.2868 867.7771 0.150565 -401.782064 -401.776213 -401.775269 -401.811821 26.155 -1696.635616 -1708.962403 -1719.038315 -1572.430877 38277 gdb_38278 C1C2OC1C13CC(C1)C23 3.62963 1.680240 1.604020 1.5060 79.21 -0.2417 0.0824 0.3241 911.8117 0.162922 -385.753181 -385.747245 -385.746301 -385.783043 26.667 -1827.115445 -1840.278074 -1850.946982 -1696.599221 38278 gdb_38279 C1C2OC1C13CC(O1)C23 3.74142 1.742880 1.666000 0.7873 71.78 -0.2358 0.0662 0.3020 860.6997 0.137981 -421.678572 -421.672739 -421.671795 -421.708374 25.695 -1643.964393 -1655.413923 -1664.896839 -1526.525457 38279 gdb_38280 C1C2OC1C13CN(C1)C23 3.74982 1.682510 1.609400 1.8997 75.49 -0.2187 0.0573 0.2761 890.7637 0.151011 -401.772237 -401.766346 -401.765402 -401.802086 26.101 -1690.469085 -1702.770772 -1712.846684 -1566.322077 38280 gdb_38281 C1C2CC1C1=C2CCC1 3.57477 1.430800 1.240290 0.0749 88.17 -0.1988 0.0316 0.2305 1096.5919 0.186625 -349.933273 -349.926186 -349.925242 -349.964792 29.242 -2076.458029 -2090.676128 -2102.531028 -1933.866649 38281 gdb_38282 C1C2CC1C1=C2COC1 3.78080 1.430420 1.251570 1.9869 80.84 -0.2078 0.0208 0.2286 1047.6624 0.162521 -385.846083 -385.839188 -385.838243 -385.877587 27.639 -1885.412286 -1897.973134 -1908.641415 -1755.926432 38282 gdb_38283 C1C2OC1C1=C2CCC1 3.72153 1.427610 1.240590 1.8538 80.10 -0.2117 0.0158 0.2275 1061.4651 0.162390 -385.847534 -385.840598 -385.839654 -385.878996 28.006 -1886.322802 -1898.857922 -1909.526830 -1756.810592 38283 gdb_38284 C1C2OC1C1=C2COC1 3.94817 1.426260 1.251260 1.7774 72.90 -0.2213 0.0046 0.2259 1012.7085 0.138240 -421.759306 -421.752561 -421.751617 -421.790747 26.393 -1694.625705 -1705.502946 -1714.985862 -1578.215255 38284 gdb_38285 C1C2CC1C1=CCCC21 3.57305 1.522470 1.326420 0.5529 88.48 -0.2177 0.0317 0.2494 1041.9723 0.187016 -349.945272 -349.938620 -349.937676 -349.975927 28.883 -2083.987509 -2098.478575 -2110.333475 -1940.853962 38285 gdb_38286 C1C2CC1C1=CCOC21 3.67821 1.596360 1.387900 1.5290 81.09 -0.2274 0.0159 0.2433 977.8606 0.162995 -385.860613 -385.854177 -385.853232 -385.891160 27.302 -1894.529992 -1907.378866 -1918.047147 -1764.443611 38286 gdb_38287 C1C2OC1C1=CCCC21 3.69286 1.524570 1.334030 1.7507 80.42 -0.2278 0.0182 0.2460 1003.6929 0.162729 -385.860832 -385.854319 -385.853375 -385.891470 27.630 -1894.667417 -1907.467973 -1918.136881 -1764.638139 38287 gdb_38288 C1C2OC1C1=CCOC21 3.80113 1.597670 1.396320 1.8368 73.12 -0.2346 0.0021 0.2367 940.2892 0.138617 -421.774557 -421.768252 -421.767308 -421.805099 26.063 -1704.195845 -1715.349190 -1724.832106 -1587.221265 38288 gdb_38289 C1C2CC1C1C3CC1C23 3.63665 1.670260 1.649190 0.1363 84.64 -0.2711 0.0956 0.3667 934.0363 0.187521 -349.887804 -349.881851 -349.880907 -349.917590 27.351 -2047.925822 -2062.855516 -2074.710416 -1904.246969 38289 gdb_38290 C1C2CC1C1C3OC1C23 3.71875 1.675130 1.643240 2.1627 76.62 -0.2280 0.0849 0.3129 896.8148 0.162960 -385.799959 -385.794109 -385.793165 -385.829735 26.327 -1856.469061 -1869.685656 -1880.354564 -1725.898871 38290 gdb_38291 C1C2OC1C1C3CC1C23 3.77515 1.703200 1.687870 1.5507 77.15 -0.2340 0.0716 0.3056 889.0708 0.163395 -385.811640 -385.805884 -385.804940 -385.841335 25.946 -1863.798994 -1877.074574 -1887.743482 -1733.177975 38291 gdb_38292 C1C2OC1C1C3CN1C23 3.85482 1.735570 1.727840 3.0525 73.86 -0.2241 0.0502 0.2743 862.6993 0.151573 -401.834034 -401.828373 -401.827429 -401.863676 25.190 -1729.247259 -1741.693273 -1751.769185 -1604.970357 38292 gdb_38293 C1C2OC1C1C3OC1C23 3.86662 1.706390 1.680020 2.0590 69.20 -0.2354 0.0583 0.2937 852.6955 0.138777 -421.722497 -421.716842 -421.715898 -421.752184 24.940 -1671.527726 -1683.088952 -1692.571868 -1554.016626 38293 gdb_38294 C1C2CC1C1C=CCC21 3.33522 1.669900 1.461450 0.1004 85.88 -0.2348 0.0286 0.2634 980.9572 0.187350 -349.960048 -349.953549 -349.952604 -349.990529 28.425 -2093.259582 -2107.846657 -2119.700929 -1950.016848 38294 gdb_38295 C1C2CC1C1N=COC21 3.51036 1.780180 1.567780 1.7648 73.67 -0.2467 0.0223 0.2690 890.1706 0.152514 -401.955561 -401.949545 -401.948601 -401.985705 25.642 -1805.506545 -1817.729793 -1827.805705 -1681.544652 38295 gdb_38296 C1C2OC1C1C=CCC21 3.42695 1.679310 1.478930 1.7175 77.99 -0.2327 0.0196 0.2523 940.0576 0.163164 -385.879388 -385.873046 -385.872101 -385.909819 27.168 -1906.311474 -1919.219334 -1929.887614 -1776.152302 38296 gdb_38297 C1C2OC1C1N=COC21 3.61124 1.788580 1.587240 1.1859 65.97 -0.2565 0.0118 0.2683 850.8471 0.128213 -437.872045 -437.866175 -437.865231 -437.902154 24.394 -1616.766271 -1627.303402 -1636.193322 -1505.897353 38297 gdb_38298 C1C2CC1C1CC(C1)C2 2.59613 1.844490 1.615900 0.0362 87.37 -0.2758 0.0755 0.3513 984.8988 0.211440 -351.131805 -351.125102 -351.124158 -351.162263 30.093 -2200.696026 -2216.932194 -2229.973086 -2044.067897 38298 gdb_38299 C1C2CC1C1CC(C1)O2 2.66839 1.931780 1.693150 1.2598 80.60 -0.2366 0.0706 0.3072 928.0895 0.187155 -387.047957 -387.041513 -387.040569 -387.078196 28.843 -2011.747418 -2026.368378 -2038.223278 -1868.096803 38299 gdb_38300 C1C2CC1C1CC(C2)O1 2.67141 1.916710 1.681740 1.5112 80.06 -0.2396 0.0757 0.3153 931.2328 0.187289 -387.063498 -387.057015 -387.056071 -387.093806 28.659 -2021.499536 -2036.096023 -2047.950923 -1877.892219 38300 gdb_38301 C1C2CC3CC(O3)C1O2 2.74549 1.996420 1.755660 0.3656 72.84 -0.2334 0.0760 0.3094 877.6423 0.163072 -422.994792 -422.988521 -422.987577 -423.024963 27.235 -1842.052670 -1855.004455 -1865.673363 -1711.474322 38301 gdb_38302 C1C2CC1C1CC2C=C1 2.82689 1.911740 1.899470 0.1097 84.26 -0.2273 0.0185 0.2458 891.2478 0.188362 -349.925407 -349.919372 -349.918428 -349.955217 27.872 -2071.522043 -2086.400282 -2098.255182 -1927.858250 38302 gdb_38303 C1C2CC1C1OC2C=C1 2.94949 1.962750 1.960310 1.4510 77.01 -0.2371 0.0081 0.2452 845.0868 0.163897 -385.853701 -385.847853 -385.846909 -385.883401 26.561 -1890.192650 -1903.410500 -1914.079408 -1759.574769 38303 gdb_38304 C1C2OC1C1CC2C=C1 2.89551 1.960800 1.954460 1.5253 76.61 -0.2135 0.0105 0.2240 846.1086 0.163975 -385.852359 -385.846489 -385.845544 -385.882079 26.634 -1889.350533 -1902.554577 -1913.222858 -1758.745202 38304 gdb_38305 C1C2OC1C1OC2C=C1 3.03270 2.005660 1.986210 2.8162 69.39 -0.2218 -0.0013 0.2204 805.5587 0.139448 -421.767767 -421.762062 -421.761118 -421.797423 25.307 -1699.935059 -1711.464909 -1720.947825 -1582.404506 38305 gdb_38306 C1C2CC1C1CC2CO1 2.80491 1.880970 1.852880 1.5265 79.57 -0.2391 0.0848 0.3239 898.7552 0.188528 -387.069243 -387.063196 -387.062252 -387.099143 27.615 -2025.104575 -2039.974656 -2051.829556 -1881.241234 38306 gdb_38307 C1C2CC1C1CCC2C1 2.70053 1.830360 1.787290 0.0712 86.58 -0.2749 0.0823 0.3572 950.0258 0.212817 -351.146929 -351.140677 -351.139733 -351.176935 29.029 -2210.186472 -2226.705646 -2239.746538 -2053.274709 38307 gdb_38308 C1C2CC1C1CCC2O1 2.82135 1.874830 1.837400 1.2660 79.50 -0.2433 0.0817 0.3250 904.1116 0.188438 -387.080037 -387.073929 -387.072985 -387.109990 27.746 -2031.877907 -2046.709710 -2058.564610 -1888.047824 38308 gdb_38309 C1C2CC1C1OCC2O1 2.93196 1.930850 1.906130 1.5948 72.38 -0.2517 0.0825 0.3342 853.2546 0.164319 -423.004275 -422.998408 -422.997464 -423.034102 26.171 -1848.003337 -1861.208637 -1871.877545 -1717.209126 38309 gdb_38310 C1C2OC1C1CC2CO1 2.86954 1.925190 1.905940 0.9833 72.09 -0.2329 0.0722 0.3051 853.5156 0.164141 -422.995990 -422.990091 -422.989146 -423.025829 26.365 -1842.804425 -1855.989644 -1866.657925 -1712.017744 38310 gdb_38311 C1C2OC1C1CCC2C1 2.76253 1.867160 1.841230 1.5661 79.01 -0.2362 0.0754 0.3116 904.4214 0.188377 -387.074282 -387.068165 -387.067221 -387.104235 27.830 -2028.266593 -2043.092748 -2054.947648 -1884.436510 38311 gdb_38312 C1C2OC1C1CCC2O1 2.89699 1.897590 1.878430 2.6646 72.06 -0.2358 0.0674 0.3032 863.3475 0.164121 -422.995801 -422.989854 -422.988909 -423.025704 26.412 -1842.685826 -1855.840925 -1866.509205 -1711.939306 38312 gdb_38313 C1C2OC1C1OCC2O1 3.01164 1.962360 1.942880 1.9882 64.97 -0.2404 0.0601 0.3004 812.8890 0.139921 -458.919574 -458.913858 -458.912914 -458.949356 24.868 -1658.519465 -1670.041785 -1679.524701 -1540.811954 38313 gdb_38314 C1C2CC1C1CCCC21 3.27770 1.529670 1.339630 0.0628 87.79 -0.2889 0.0854 0.3743 1066.3702 0.211326 -351.165382 -351.158549 -351.157605 -351.196218 29.966 -2221.765896 -2237.920487 -2250.961379 -2065.374965 38314 gdb_38315 C1C2CC1C1COCC21 3.23877 1.647680 1.480520 1.4483 80.61 -0.2418 0.0909 0.3327 978.3861 0.187550 -387.086430 -387.079811 -387.078867 -387.117174 28.211 -2035.889572 -2050.400718 -2062.255618 -1892.555849 38315 gdb_38316 C1C2CC1C1OCCC21 3.37597 1.608620 1.409290 1.3901 80.86 -0.2455 0.0897 0.3352 1000.7856 0.187390 -387.089895 -387.083276 -387.082332 -387.120636 28.349 -2038.063891 -2052.575036 -2064.429936 -1894.728285 38316 gdb_38317 C1C2CC1C1OCOC21 3.49269 1.680100 1.475940 1.2932 73.68 -0.2578 0.0934 0.3512 939.6739 0.163386 -423.017253 -423.010864 -423.009920 -423.047859 26.743 -1856.147149 -1869.024889 -1879.693797 -1725.841768 38317 gdb_38318 C1C2OC1C1CCCC21 3.36474 1.537020 1.352120 1.7479 79.84 -0.2374 0.0827 0.3201 1025.3172 0.187160 -387.084407 -387.077712 -387.076768 -387.115231 28.718 -2034.620121 -2049.083576 -2060.938476 -1891.336599 38318 gdb_38319 C1C2OC1C1COCC21 3.32479 1.658880 1.500360 0.6525 72.85 -0.2401 0.0807 0.3208 936.1477 0.163354 -423.006039 -422.999596 -422.998651 -423.036686 26.947 -1849.110263 -1861.954117 -1872.622398 -1718.830610 38319 gdb_38320 C1C2OC1C1OCCC21 3.46747 1.616350 1.423940 1.8721 72.90 -0.2399 0.0832 0.3231 960.1818 0.163158 -423.007376 -423.000882 -422.999937 -423.038120 27.124 -1849.949243 -1862.761094 -1873.429375 -1719.730458 38320 gdb_38321 C1C2OC1C1OCOC21 3.59001 1.686550 1.491620 0.5993 65.76 -0.2481 0.0743 0.3224 900.0906 0.139118 -458.932947 -458.926678 -458.925734 -458.963561 25.528 -1666.911143 -1678.086450 -1687.569366 -1549.725719 38321 gdb_38322 C1C2CC1C21C2CC1C2 3.67470 1.429900 1.429900 0.0000 87.03 -0.2812 0.1069 0.3881 1031.1231 0.185503 -349.848858 -349.842209 -349.841265 -349.879495 28.969 -2023.486857 -2037.979805 -2049.834705 -1880.342014 38322 gdb_38323 C1C2CC1C21C2CC1O2 3.79813 1.420810 1.418360 1.8721 79.60 -0.2327 0.0886 0.3214 1001.3406 0.160809 -385.759405 -385.752821 -385.751877 -385.790097 27.967 -1831.021061 -1843.777064 -1854.445972 -1701.025669 38323 gdb_38324 C1C2OC1C21C2CC1O2 3.93034 1.408410 1.406760 2.2132 72.26 -0.2317 0.0803 0.3120 972.3440 0.136035 -421.668696 -421.662167 -421.661223 -421.699460 26.999 -1637.767115 -1648.779898 -1658.262814 -1520.931841 38324 gdb_38325 C1C2OC1C21C2CN1C2 3.89253 1.468770 1.460490 3.3357 76.03 -0.2344 0.0760 0.3103 964.6351 0.149019 -401.783523 -401.777066 -401.776122 -401.814095 27.195 -1697.551152 -1709.497668 -1719.573580 -1573.857833 38325 gdb_38326 C1C2CC1C21CC=CC1 3.70280 1.422320 1.184430 0.0083 87.06 -0.2330 0.0334 0.2664 1097.9127 0.185188 -349.912721 -349.905525 -349.904581 -349.944498 30.017 -2063.561464 -2077.711164 -2089.566064 -1921.131981 38326 gdb_38327 C1C2CC1C21CN=CO1 3.97204 1.491550 1.253670 1.8923 75.62 -0.2416 0.0251 0.2667 1008.8971 0.150383 -401.911765 -401.905028 -401.904083 -401.942995 27.301 -1778.024161 -1789.794975 -1799.870260 -1654.743743 38327 gdb_38328 C1C2NC1C21CN=CO1 4.05253 1.483110 1.246150 0.4238 71.87 -0.2387 0.0169 0.2556 992.6533 0.138836 -417.944682 -417.937984 -417.937040 -417.975962 26.710 -1650.075704 -1660.981810 -1670.464726 -1533.204035 38328 gdb_38329 C1C2OC1C21CC=CC1 3.81886 1.422370 1.181850 1.7914 79.65 -0.2342 0.0275 0.2616 1063.7095 0.160266 -385.826895 -385.819670 -385.818726 -385.859493 29.117 -1873.371644 -1885.725413 -1896.394321 -1744.572284 38329 gdb_38330 C1C2OC1C21CN=CO1 4.12403 1.479810 1.244020 1.7048 68.33 -0.2453 0.0162 0.2614 979.7007 0.125397 -437.818373 -437.811699 -437.810755 -437.849617 26.352 -1583.086608 -1593.119222 -1602.009142 -1472.929913 38330 gdb_38331 C1C2CC1C21CCC=C1 3.72853 1.396660 1.169490 0.2105 89.18 -0.2278 0.0261 0.2539 1115.1076 0.185523 -349.914005 -349.906704 -349.905760 -349.946312 30.060 -2064.367186 -2078.450998 -2090.305898 -1922.270283 38331 gdb_38332 C1C2CC1C21COC=N1 3.96290 1.468940 1.235570 1.3205 76.72 -0.2401 0.0193 0.2593 1017.5726 0.150554 -401.909788 -401.903067 -401.902123 -401.940957 27.240 -1776.783576 -1788.564430 -1798.640342 -1653.464880 38332 gdb_38333 C1C2CC1C21OCC=C1 3.88690 1.479510 1.236770 1.3357 82.71 -0.2227 0.0133 0.2360 1043.4606 0.161176 -385.841351 -385.834382 -385.833438 -385.872708 28.657 -1882.442914 -1894.957326 -1905.626234 -1752.864815 38333 gdb_38334 C1C2NC1C21COC=N1 4.04329 1.461160 1.228620 2.1326 72.97 -0.2360 0.0102 0.2462 1000.7700 0.139081 -417.944658 -417.937987 -417.937043 -417.975837 26.616 -1650.060643 -1660.983693 -1670.466609 -1533.125596 38334 gdb_38335 C1C2OC1C21CCC=C1 3.84351 1.398420 1.167950 2.0307 81.59 -0.2343 0.0204 0.2547 1079.8948 0.160626 -385.829159 -385.821917 -385.820973 -385.861377 29.110 -1874.792324 -1887.135426 -1897.804334 -1745.754511 38335 gdb_38336 C1C2OC1C21COC=N1 4.11152 1.454550 1.223920 2.9846 69.37 -0.2405 0.0105 0.2510 989.1889 0.125494 -437.816049 -437.809378 -437.808433 -437.847256 26.331 -1581.628277 -1591.662773 -1600.552066 -1471.448364 38336 gdb_38337 C1C2OC1C21OCC=C1 4.00379 1.478250 1.232340 1.6982 75.22 -0.2335 0.0069 0.2405 1010.2080 0.136462 -421.755328 -421.748458 -421.747514 -421.786603 27.616 -1692.129474 -1702.928277 -1712.411193 -1575.614858 38337 gdb_38338 C1C2CC1C21CCCC1 3.50768 1.345990 1.141620 0.2069 89.20 -0.2763 0.0873 0.3636 1169.3940 0.209303 -351.119142 -351.111605 -351.110661 -351.151240 31.541 -2192.749879 -2208.462705 -2221.503597 -2037.150865 38338 gdb_38339 C1C2CC1C21CCCO1 3.65008 1.418420 1.199350 1.4170 82.65 -0.2343 0.0883 0.3226 1101.4587 0.185260 -387.048648 -387.041284 -387.040340 -387.080910 30.057 -2012.181027 -2026.224678 -2038.079579 -1869.799862 38339 gdb_38340 C1C2CC1C21CCOC1 3.65996 1.360610 1.157930 1.4729 81.89 -0.2450 0.0885 0.3335 1117.0146 0.185463 -387.038252 -387.030932 -387.029988 -387.070236 29.857 -2005.657443 -2019.728705 -2031.583605 -1863.101831 38340 gdb_38341 C1C2CC1C21COCO1 3.81620 1.431260 1.215580 1.2310 75.05 -0.2505 0.0939 0.3444 1050.8804 0.161389 -422.970842 -422.963710 -422.962766 -423.002856 28.343 -1827.023829 -1839.435329 -1850.104237 -1697.601980 38341 gdb_38342 C1C2CN1C21CCOC1 3.74885 1.396140 1.189390 1.7217 78.38 -0.2311 0.0864 0.3174 1080.1339 0.173913 -403.064796 -403.057636 -403.056692 -403.096484 29.075 -1873.709871 -1886.992354 -1898.254258 -1737.345890 38342 gdb_38343 C1C2OC1C21CCCC1 3.60735 1.347660 1.140600 1.9350 81.68 -0.2312 0.0812 0.3124 1133.4778 0.184395 -387.033838 -387.026324 -387.025380 -387.066155 30.638 -2002.887619 -2016.837144 -2028.692044 -1860.540967 38343 gdb_38344 C1C2OC1C21CCCO1 3.77814 1.406310 1.189660 3.3446 75.33 -0.2312 0.0797 0.3110 1072.5248 0.160336 -422.956419 -422.949110 -422.948166 -422.988696 29.124 -1817.973267 -1830.273698 -1840.942606 -1688.716453 38344 gdb_38345 C1C2OC1C21CCOC1 3.77644 1.360190 1.155370 2.4791 74.53 -0.2404 0.0774 0.3178 1082.7785 0.160608 -422.952101 -422.944807 -422.943863 -422.984328 28.933 -1815.263683 -1827.573527 -1838.242435 -1685.975493 38345 gdb_38346 C1C2OC1C21COCO1 3.95954 1.415900 1.203190 2.2808 67.87 -0.2414 0.0758 0.3173 1023.1695 0.136443 -458.877602 -458.870538 -458.869594 -458.909554 27.410 -1632.181657 -1642.858095 -1652.341011 -1515.835841 38346 gdb_38347 C1C2CC1C=CC=CC2 2.15571 2.030270 1.268450 0.7005 91.33 -0.2096 -0.0200 0.1895 1064.1027 0.186214 -349.949243 -349.941725 -349.940781 -349.981034 30.810 -2086.479348 -2100.426990 -2112.281890 -1944.058650 38347 gdb_38348 C1C2CC=CC=CC1O2 2.24141 2.112410 1.312240 1.6353 84.38 -0.2205 -0.0317 0.1888 1008.6897 0.162179 -385.878398 -385.871146 -385.870201 -385.909987 29.215 -1905.690240 -1918.027067 -1928.695347 -1776.257723 38348 gdb_38349 C1C2CC1C=CCC=C2 2.30303 1.927860 1.313170 0.3125 87.99 -0.2291 0.0076 0.2367 1048.1141 0.186085 -349.940348 -349.932847 -349.931903 -349.971856 31.066 -2080.897655 -2094.855965 -2106.710865 -1938.299372 38349 gdb_38350 C1C2OC1C=CCC=C2 2.40630 2.045800 1.371390 1.4048 81.01 -0.2352 -0.0019 0.2334 984.5915 0.162033 -385.872898 -385.865736 -385.864792 -385.904082 29.382 -1902.238940 -1914.632243 -1925.301151 -1772.552283 38350 gdb_38351 C1C2CC1C=CCCC2 2.33143 1.774060 1.300420 0.3156 89.85 -0.2300 0.0221 0.2522 1092.3183 0.210126 -351.141870 -351.134125 -351.133181 -351.173565 32.355 -2207.011904 -2222.594207 -2235.635099 -2051.160004 38351 gdb_38352 C1C2CC1C=CCCO2 2.43066 1.878460 1.368140 1.0994 83.61 -0.2300 0.0203 0.2503 1025.2402 0.185542 -387.064688 -387.057185 -387.056240 -387.096168 30.995 -2022.246271 -2036.202699 -2048.056972 -1879.374395 38352 gdb_38353 C1C2CC1C=CCOC2 2.20281 2.010650 1.324210 1.1835 83.12 -0.2338 0.0114 0.2452 1037.4067 0.185602 -387.069750 -387.062200 -387.061256 -387.101390 30.932 -2025.422722 -2039.349657 -2051.204557 -1882.651247 38353 gdb_38354 C1C2CC1N=COCC2 2.25234 2.057450 1.360760 2.1878 78.93 -0.2330 0.0104 0.2434 1001.0693 0.174037 -403.134442 -403.126992 -403.126048 -403.166046 30.097 -1917.413363 -1930.513868 -1941.775772 -1780.996671 38354 gdb_38355 C1C2CC1N=COCO2 2.32263 2.152730 1.410600 1.3352 71.71 -0.2401 0.0040 0.2441 943.1574 0.150170 -439.060040 -439.052914 -439.051970 -439.091400 28.524 -1734.392205 -1745.918291 -1755.994203 -1610.937340 38355 gdb_38356 C1C2CCCC=CC1O2 2.34195 1.833770 1.321790 1.8112 82.14 -0.2320 0.0043 0.2363 1048.0308 0.186020 -387.066786 -387.059164 -387.058220 -387.098577 30.975 -2023.562785 -2037.444539 -2049.299439 -1880.886064 38356 gdb_38357 C1C2CN1CCOC=N2 2.31259 2.127320 1.393880 1.4369 75.75 -0.2040 0.0037 0.2077 964.8210 0.162196 -419.164839 -419.157513 -419.156569 -419.196367 29.239 -1787.883583 -1800.172719 -1810.841627 -1657.796574 38357 gdb_38358 C1C2COCC=CC1O2 2.28401 2.129200 1.382050 0.7780 76.34 -0.2389 -0.0005 0.2384 975.9793 0.161682 -423.002086 -422.994832 -422.993888 -423.033468 29.281 -1846.629720 -1858.964665 -1869.633573 -1716.811286 38358 gdb_38359 C1C2CC1CC=CCC2 2.29003 1.869000 1.314120 0.7890 90.20 -0.2215 0.0119 0.2333 1073.9613 0.209374 -351.123759 -351.116127 -351.115182 -351.155177 32.509 -2195.647088 -2211.300300 -2224.340565 -2039.621368 38359 gdb_38360 C1C2CC1CN=COC2 2.53740 1.961630 1.435480 1.4273 79.94 -0.2205 0.0031 0.2236 967.8979 0.173760 -403.112091 -403.104996 -403.104051 -403.143025 29.760 -1903.387909 -1916.711180 -1927.972457 -1766.550787 38360 gdb_38361 C1C2CC1OC=NCC2 2.29848 2.026240 1.382470 2.2480 78.59 -0.2440 0.0108 0.2548 993.9861 0.173881 -403.135327 -403.127907 -403.126963 -403.166920 30.076 -1917.968708 -1931.088039 -1942.349943 -1781.545114 38361 gdb_38362 C1C2CC1OCC=CC2 2.38794 1.931720 1.366550 1.3775 83.36 -0.2346 -0.0054 0.2292 1012.1774 0.185183 -387.037934 -387.030532 -387.029588 -387.069207 31.160 -2005.457896 -2019.477702 -2031.332602 -1862.456125 38362 gdb_38363 C1C2CCC=CCC1O2 2.38858 1.963170 1.372210 1.5887 83.65 -0.2203 0.0110 0.2314 1012.1960 0.185458 -387.058162 -387.050846 -387.049902 -387.089306 30.860 -2018.151148 -2032.224920 -2044.079820 -1875.068428 38363 gdb_38364 C1C2CN1CC=CCO2 2.47714 1.965110 1.394510 0.5244 80.45 -0.2080 -0.0165 0.1915 978.4426 0.173409 -403.064851 -403.057559 -403.056615 -403.096055 30.380 -1873.744384 -1886.944036 -1898.205940 -1737.076689 38364 gdb_38365 C1C2CN1CCN=CO2 2.32467 2.101530 1.397510 1.3152 75.77 -0.2110 0.0077 0.2187 965.0622 0.162053 -419.165057 -419.157733 -419.156789 -419.196780 29.222 -1788.020380 -1800.310771 -1810.979679 -1658.055736 38365 gdb_38366 C1C2COC=NCC1O2 2.62825 2.083150 1.500220 1.6672 72.72 -0.2238 0.0019 0.2257 909.1693 0.149949 -439.040766 -439.033928 -439.032984 -439.071577 28.061 -1722.297597 -1734.004405 -1744.080317 -1598.498229 38366 gdb_38367 C1C2CC1CCCCC2 1.93827 1.890510 1.203760 0.0548 90.76 -0.2679 0.0734 0.3412 1171.3752 0.233404 -352.357460 -352.349307 -352.348363 -352.389525 34.083 -2341.953949 -2359.057335 -2373.284219 -2172.963266 38367 gdb_38368 C1C2CC1CCOCC2 2.02923 2.004160 1.276600 1.1041 84.38 -0.2386 0.0770 0.3156 1093.4807 0.209631 -388.279772 -388.271977 -388.271033 -388.311539 32.298 -2156.870797 -2172.421098 -2185.461990 -2000.808054 38368 gdb_38369 C1C2CC1COCCC2 2.03928 1.957840 1.260940 1.0967 84.44 -0.2398 0.0745 0.3143 1101.8768 0.209220 -388.278746 -388.270832 -388.269888 -388.310675 32.556 -2156.226973 -2171.702600 -2184.743492 -2000.265886 38369 gdb_38370 C1C2CC1COCOC2 2.13399 2.023290 1.309930 2.1424 77.47 -0.2536 0.0696 0.3231 1038.9466 0.185550 -424.204866 -424.197262 -424.196318 -424.236647 30.760 -1973.533375 -1987.425797 -1999.280697 -1830.594355 38370 gdb_38371 C1C2CC1OCCCC2 1.98859 1.984100 1.249490 1.3201 84.08 -0.2337 0.0725 0.3062 1107.5627 0.209131 -388.277137 -388.269236 -388.268292 -388.309029 32.740 -2155.217311 -2170.701096 -2183.741988 -1999.233006 38371 gdb_38372 C1C2CC1OCCCO2 2.08402 2.039750 1.296550 0.9031 77.50 -0.2346 0.0677 0.3023 1045.4237 0.184738 -424.196192 -424.188501 -424.187557 -424.228028 31.428 -1968.090362 -1981.928191 -1993.783091 -1825.185855 38372 gdb_38373 C1C2CC1OCCOC2 2.09634 2.051550 1.308530 0.9651 77.76 -0.2316 0.0717 0.3033 1039.6379 0.184930 -424.197569 -424.189916 -424.188972 -424.229302 31.206 -1968.954442 -1982.816116 -1994.671016 -1825.985302 38373 gdb_38374 C1C2CC1OCOCC2 2.09851 2.085100 1.324010 2.0235 77.22 -0.2464 0.0768 0.3232 1032.6438 0.185574 -424.206473 -424.198963 -424.198018 -424.238031 30.849 -1974.541782 -1988.493190 -2000.347462 -1831.462828 38374 gdb_38375 C1C2CCCCCC1O2 2.00065 1.999540 1.248680 1.4428 83.83 -0.2385 0.0722 0.3107 1110.2763 0.209301 -388.289528 -388.281506 -388.280562 -388.321708 32.577 -2162.992775 -2178.400631 -2191.441523 -2007.189193 38375 gdb_38376 C1C2CCCOCC1O2 2.12052 2.024900 1.296540 2.3593 77.51 -0.2374 0.0689 0.3063 1049.1930 0.185299 -424.204850 -424.197130 -424.196186 -424.236775 30.933 -1973.523335 -1987.342966 -1999.197866 -1830.674676 38376 gdb_38377 C1C2CCOCCC1O2 2.12832 2.094250 1.328960 0.5634 77.35 -0.2336 0.0754 0.3091 1032.5173 0.185499 -424.212239 -424.204566 -424.203622 -424.244123 30.825 -1978.159999 -1992.009123 -2003.864023 -1835.285612 38377 gdb_38378 C1C2CN1CCOCO2 2.17488 2.140990 1.360680 1.4240 74.18 -0.2045 0.0710 0.2755 993.9617 0.173774 -440.237350 -440.229992 -440.229048 -440.268759 29.974 -1845.313206 -1858.470815 -1869.732719 -1708.518127 38378 gdb_38379 C1C2COCOCC1O2 2.19495 2.096570 1.339740 3.3130 70.76 -0.2480 0.0626 0.3105 992.4869 0.161332 -460.125762 -460.118264 -460.117320 -460.157657 29.274 -1787.561670 -1799.742875 -1810.411783 -1657.809125 38379 gdb_38380 C1C2CC3(C12)C1CCC31 4.10754 1.233310 1.190470 0.3022 86.37 -0.2328 0.0957 0.3285 1140.9628 0.184198 -349.891532 -349.884052 -349.883108 -349.923249 30.862 -2050.265176 -2064.236664 -2076.091564 -1907.798042 38380 gdb_38381 C1C2CC3(C12)C1COC31 4.30351 1.239300 1.200090 1.8897 79.26 -0.2196 0.0765 0.2961 1096.3011 0.160195 -385.804792 -385.797575 -385.796631 -385.836362 29.255 -1859.501812 -1871.860602 -1882.529510 -1730.057373 38381 gdb_38382 C1C2CC3(C4COC34)N12 4.34161 1.289920 1.242120 0.9528 75.46 -0.2258 0.0652 0.2910 1051.8376 0.148545 -401.842936 -401.835876 -401.834932 -401.874313 28.383 -1734.833344 -1746.401473 -1756.477385 -1611.645170 38382 gdb_38383 C1C2N1CC21C2CCC12 3.80834 1.317370 1.218800 1.7792 82.53 -0.2240 0.0801 0.3041 1097.7941 0.172733 -365.927966 -365.920636 -365.919692 -365.959619 29.841 -1924.523667 -1937.700101 -1948.962005 -1788.393747 38383 gdb_38384 C1C2N1CC21C2COC12 4.00636 1.315840 1.224190 2.3654 75.54 -0.2305 0.0698 0.3003 1056.6960 0.148627 -401.841280 -401.834192 -401.833248 -401.872826 28.275 -1733.794189 -1745.344747 -1755.420659 -1610.712064 38384 gdb_38385 C1C2OC3(C12)C1CCC31 4.30739 1.287130 1.255190 1.5345 79.42 -0.2250 0.0770 0.3020 1075.8936 0.160012 -385.809507 -385.802269 -385.801325 -385.841033 29.452 -1862.460517 -1874.806129 -1885.475037 -1732.988468 38385 gdb_38386 C1C2OC3(C12)C1COC31 4.54347 1.283580 1.252850 2.9742 72.38 -0.2226 0.0564 0.2790 1038.5562 0.135859 -421.718778 -421.711799 -421.710855 -421.750151 27.871 -1669.194020 -1679.924424 -1689.407340 -1552.740900 38386 gdb_38387 C1CC2C1C21CC2NC12 4.18322 1.235850 1.192940 1.6016 83.12 -0.2226 0.0842 0.3068 1119.3508 0.172796 -365.928266 -365.920929 -365.919984 -365.959874 30.089 -1924.711920 -1937.883961 -1949.145238 -1788.553762 38387 gdb_38388 C1CC2C1C21CC2OC12 4.23048 1.236040 1.193370 1.9066 78.96 -0.2469 0.0882 0.3351 1099.6163 0.160009 -385.812197 -385.804949 -385.804005 -385.843785 29.357 -1864.148516 -1876.487853 -1887.156761 -1734.715373 38388 gdb_38389 C1CN2C1C21CC2NC12 4.29258 1.273300 1.230670 2.6501 79.30 -0.2260 0.0775 0.3034 1079.4915 0.161156 -381.967396 -381.960234 -381.959290 -381.998802 29.218 -1800.662176 -1813.054851 -1823.723759 -1670.754635 38389 gdb_38390 C1CN2C1C21CC2OC12 4.33913 1.274320 1.231750 3.1719 75.13 -0.2320 0.0810 0.3130 1059.7788 0.148351 -401.850707 -401.843628 -401.842684 -401.882110 28.488 -1739.709717 -1751.265922 -1761.341834 -1616.537858 38390 gdb_38391 C1OC2C1C21CC2NC12 4.38945 1.240900 1.201320 3.1955 76.02 -0.2192 0.0725 0.2917 1075.5377 0.148673 -401.841090 -401.833986 -401.833042 -401.872609 28.529 -1733.674963 -1745.215481 -1755.291393 -1610.575895 38391 gdb_38392 C1OC2C1C21CC2OC12 4.44334 1.241010 1.201240 2.8661 71.90 -0.2319 0.0654 0.2973 1056.0247 0.135890 -421.724709 -421.717697 -421.716753 -421.756207 27.785 -1672.915776 -1683.625472 -1693.108388 -1556.541095 38392 gdb_38393 C1C2CC3(CC4CC34)C12 3.81871 1.276000 1.258020 0.3012 85.84 -0.2435 0.0937 0.3372 1110.0026 0.184148 -349.893713 -349.886308 -349.885364 -349.925317 30.894 -2051.633773 -2065.652324 -2077.507224 -1909.095731 38393 gdb_38394 C1C2CC3(CC4NC34)C12 3.88706 1.282670 1.264430 1.5449 82.53 -0.2225 0.0855 0.3080 1086.4944 0.172744 -365.931488 -365.924204 -365.923259 -365.963029 30.147 -1926.733754 -1939.939053 -1951.200330 -1790.533553 38394 gdb_38395 C1C2CC3(CC4NC34)N12 3.89910 1.339830 1.320250 1.2338 78.87 -0.2281 0.0760 0.3041 1039.6994 0.161018 -381.971967 -381.964825 -381.963881 -382.003323 29.348 -1803.530519 -1815.935745 -1826.604653 -1673.591603 38395 gdb_38396 C1C2CC3(CC4OC34)C12 3.93652 1.285170 1.267200 1.9808 78.43 -0.2419 0.0829 0.3248 1066.4531 0.159935 -385.815141 -385.807936 -385.806992 -385.846680 29.425 -1865.995903 -1878.362223 -1889.031131 -1736.532011 38396 gdb_38397 C1C2CC3(CC4OC34)N12 3.94797 1.342600 1.323050 0.9661 74.76 -0.2366 0.0769 0.3135 1020.0504 0.148254 -401.854887 -401.847836 -401.846892 -401.886226 28.596 -1742.332704 -1753.906480 -1763.982392 -1619.120685 38397 gdb_38398 C1C2CC3(CN4CC34)C12 3.97637 1.269070 1.254060 1.6883 82.03 -0.2276 0.0798 0.3075 1091.2581 0.172587 -365.930793 -365.923532 -365.922588 -365.962311 29.934 -1926.297635 -1939.517367 -1950.779271 -1790.083002 38398 gdb_38399 C1C2CC3(OC4CC34)C12 4.06590 1.310560 1.289490 1.4038 78.74 -0.2308 0.0794 0.3103 1058.4216 0.159786 -385.815015 -385.807832 -385.806888 -385.846441 29.592 -1865.916837 -1878.296962 -1888.965870 -1736.382036 38399 gdb_38400 C1C2N1CC21CC2NC12 4.02727 1.281270 1.264150 2.2385 78.88 -0.2285 0.0771 0.3055 1066.2552 0.161154 -381.968959 -381.961809 -381.960865 -382.000437 29.202 -1801.642972 -1814.043178 -1824.712086 -1671.780612 38400 gdb_38401 C1C2N1CC21CC2OC12 4.07760 1.282700 1.267380 2.0854 74.81 -0.2354 0.0771 0.3125 1046.5075 0.148317 -401.852288 -401.845217 -401.844273 -401.883762 28.483 -1740.701808 -1752.263034 -1762.338946 -1617.574502 38401 gdb_38402 C1C2N1CC21CN2CC12 4.16008 1.258580 1.244510 1.2351 78.19 -0.2286 0.0687 0.2972 1074.5302 0.161027 -381.967109 -381.959979 -381.959035 -381.998576 28.985 -1800.482081 -1812.894836 -1823.563744 -1670.612818 38402 gdb_38403 C1C2NC2C11CC2NC12 4.17347 1.310060 1.202600 2.7817 79.22 -0.2225 0.0828 0.3052 1071.7554 0.161285 -381.968971 -381.961794 -381.960850 -382.000455 29.422 -1801.650503 -1814.033765 -1824.702673 -1671.791908 38403 gdb_38404 C1C2NC2C11CC2OC12 4.22305 1.311510 1.204600 2.6384 75.08 -0.2312 0.0792 0.3103 1051.7212 0.148456 -401.852463 -401.845365 -401.844420 -401.883954 28.697 -1740.811622 -1752.355906 -1762.431190 -1617.694984 38404 gdb_38405 C1C2OC2C11CC2OC12 4.27253 1.312140 1.205730 1.6202 71.01 -0.2524 0.0807 0.3331 1032.2189 0.135622 -421.735655 -421.728635 -421.727690 -421.767151 27.977 -1679.784490 -1690.489166 -1699.971454 -1563.408553 38405 gdb_38406 C1C2OC3(CC4NC34)C12 4.11848 1.324960 1.297400 2.9948 75.66 -0.2263 0.0736 0.2999 1034.7594 0.148325 -401.850984 -401.843931 -401.842987 -401.882336 28.821 -1739.883537 -1751.456058 -1761.531970 -1616.679675 38406 gdb_38407 C1C2OC3(CC4OC34)C12 4.17333 1.328770 1.301280 3.3337 71.57 -0.2371 0.0689 0.3060 1014.4661 0.135568 -421.733955 -421.726998 -421.726054 -421.765288 28.050 -1678.717724 -1689.461933 -1698.944849 -1562.239504 38407 gdb_38408 C1C2OC3(CN4CC34)C12 4.21032 1.313080 1.297670 1.5603 75.21 -0.2352 0.0694 0.3047 1035.4586 0.148331 -401.852557 -401.845533 -401.844589 -401.883903 28.562 -1740.870608 -1752.461327 -1762.537239 -1617.662981 38408 gdb_38409 C1C2CC3(CC=CC3)C12 3.59439 1.325510 1.220160 0.2238 86.42 -0.2346 0.0299 0.2644 1112.5796 0.184486 -349.936789 -349.929294 -349.928350 -349.968548 30.997 -2078.664351 -2092.626426 -2104.481326 -1936.223573 38409 gdb_38410 C1C2CC3(CN=CO3)C12 4.04860 1.343930 1.239000 2.0873 75.35 -0.2434 0.0270 0.2704 1045.0695 0.149575 -401.935423 -401.928248 -401.927304 -401.967433 28.259 -1792.869769 -1804.365734 -1814.441646 -1670.078808 38410 gdb_38411 C1C2N1CC21CC=CC1 3.76191 1.314030 1.208730 1.6190 82.60 -0.2294 0.0234 0.2528 1096.5179 0.172923 -365.974068 -365.966690 -365.965746 -366.005859 30.039 -1953.453087 -1966.599401 -1977.861305 -1817.409764 38411 gdb_38412 C1C2N1CC21CN=CO1 4.22814 1.332760 1.224850 0.9426 71.34 -0.2406 0.0187 0.2593 1029.3800 0.137844 -417.968786 -417.961777 -417.960833 -418.000503 27.383 -1665.201181 -1675.912132 -1685.395048 -1548.603733 38412 gdb_38413 C1C2NC2C11CN=CO1 4.08522 1.356080 1.243190 2.8642 71.64 -0.2387 0.0260 0.2647 1021.0644 0.138055 -417.971136 -417.964104 -417.963159 -418.002893 27.586 -1666.675827 -1677.372345 -1686.854634 -1550.103480 38413 gdb_38414 C1C2OC2C11CC=CC1 3.68007 1.351030 1.238120 1.7661 79.09 -0.2393 0.0248 0.2641 1063.7214 0.160257 -385.860261 -385.852964 -385.852020 -385.891936 29.533 -1894.309109 -1906.617698 -1917.286606 -1764.930558 38414 gdb_38415 C1C2OC2C11CN=CO1 4.12989 1.361270 1.247860 2.1907 67.70 -0.2473 0.0190 0.2662 1000.4975 0.125200 -437.853593 -437.846637 -437.845693 -437.885356 26.857 -1605.187475 -1615.043131 -1623.933051 -1495.356457 38415 gdb_38416 C1C2OC3(CC=CC3)C12 4.05523 1.332040 1.215760 1.5952 79.45 -0.2303 0.0278 0.2581 1073.8941 0.159982 -385.858778 -385.851418 -385.850473 -385.890727 29.778 -1893.378513 -1905.647569 -1916.315850 -1764.171900 38416 gdb_38417 C1C2CC3(CCC3)CC12 3.48555 1.246200 1.221660 0.1853 88.04 -0.2608 0.0870 0.3478 1165.6155 0.208592 -351.149075 -351.141239 -351.140295 -351.181122 32.538 -2211.533106 -2227.058306 -2240.099198 -2055.902089 38417 gdb_38418 C1C2CC3(CCC3)CN12 3.60970 1.247500 1.233110 1.5703 84.47 -0.2232 0.0836 0.3067 1139.7599 0.196914 -367.185603 -367.177873 -367.176929 -367.217663 31.623 -2085.850584 -2100.553120 -2113.001016 -1936.605098 38418 gdb_38419 C1C2CC3(CCC3)OC12 3.69086 1.278190 1.264430 1.1556 81.23 -0.2248 0.0840 0.3088 1112.3945 0.184252 -387.073138 -387.065522 -387.064578 -387.105092 31.238 -2027.548722 -2041.434242 -2053.289142 -1884.974285 38419 gdb_38420 C1C2CC3(CCO3)CC12 3.56330 1.305540 1.296660 1.6745 81.24 -0.2385 0.0783 0.3168 1097.3717 0.184668 -387.078422 -387.070740 -387.069796 -387.110691 30.952 -2030.864480 -2044.708584 -2056.563484 -1888.487708 38420 gdb_38421 C1C2CC3(CCO3)CN12 3.68355 1.314300 1.300730 2.2247 77.65 -0.2207 0.0762 0.2969 1072.5130 0.172943 -403.114530 -403.106967 -403.106023 -403.146758 30.060 -1904.918404 -1917.948001 -1929.209905 -1768.893278 38421 gdb_38422 C1C2CC3(COC3)CC12 3.61142 1.230200 1.228180 2.0603 80.48 -0.2427 0.0686 0.3113 1123.5649 0.184874 -387.068754 -387.061075 -387.060131 -387.101159 30.663 -2024.797723 -2038.643709 -2050.498609 -1882.506292 38422 gdb_38423 C1C2CC3(COC3)CN12 3.74419 1.236230 1.228500 1.1708 76.98 -0.2335 0.0609 0.2944 1099.8922 0.173181 -403.104547 -403.097003 -403.096059 -403.136849 29.746 -1898.653981 -1911.695501 -1922.957405 -1762.675291 38423 gdb_38424 C1C2CC3(COC3)OC12 3.83616 1.265270 1.259710 2.5172 73.69 -0.2374 0.0655 0.3028 1073.7252 0.160354 -422.990171 -422.982698 -422.981754 -423.022377 29.459 -1839.152950 -1851.350470 -1862.019378 -1709.851583 38424 gdb_38425 C1CC2(C1)CC1OC1C2 3.55387 1.285020 1.257020 1.7539 80.87 -0.2531 0.0878 0.3409 1108.1490 0.184367 -387.077558 -387.069968 -387.069024 -387.109488 30.939 -2030.322312 -2044.224147 -2056.079047 -1887.732815 38425 gdb_38426 C1CC2(CC3NC3C2)O1 3.71112 1.275720 1.267540 1.6578 77.58 -0.2364 0.0725 0.3088 1088.1230 0.173266 -403.119959 -403.112399 -403.111455 -403.152285 30.141 -1908.325150 -1921.356629 -1932.618533 -1772.361520 38426 gdb_38427 C1CC2(CC3OC3C2)O1 3.74464 1.287760 1.276460 0.2345 73.59 -0.2437 0.0766 0.3204 1064.4271 0.160433 -423.004436 -422.996960 -422.996015 -423.036773 29.376 -1848.104366 -1860.300004 -1870.968284 -1718.885203 38427 gdb_38428 C1OCC11CC2OC2C1 3.68430 1.268950 1.266010 2.8277 73.44 -0.2432 0.0745 0.3177 1066.1326 0.160623 -422.997070 -422.989600 -422.988656 -423.029608 29.058 -1843.482135 -1855.681537 -1866.350445 -1714.389101 38428 gdb_38429 C1C2CC3(CCC=C3)C12 3.86180 1.267140 1.162790 0.3034 87.97 -0.2317 0.0260 0.2576 1146.1423 0.184744 -349.937388 -349.929842 -349.928898 -349.969276 31.015 -2079.040228 -2092.970301 -2104.825201 -1936.680399 38429 gdb_38430 C1C2CC3(COC=N3)C12 4.04698 1.322110 1.219240 1.5198 76.01 -0.2438 0.0221 0.2659 1055.0130 0.149733 -401.931486 -401.924296 -401.923352 -401.963566 28.225 -1790.399266 -1801.885818 -1811.961730 -1667.652231 38430 gdb_38431 C1C2CC3(OCC=C3)C12 3.97335 1.324910 1.213280 1.1415 81.68 -0.2247 0.0157 0.2404 1084.3364 0.160220 -385.861622 -385.854222 -385.853278 -385.893546 29.710 -1895.163149 -1907.407104 -1918.076012 -1765.940848 38431 gdb_38432 C1C2N1CC21CCC=C1 3.98745 1.263920 1.154400 1.7879 84.18 -0.2251 0.0210 0.2462 1128.1026 0.173091 -365.975525 -365.968015 -365.967071 -366.007707 30.115 -1954.367368 -1967.430850 -1978.692754 -1818.569400 38432 gdb_38433 C1C2N1CC21COC=N1 4.20638 1.318780 1.210020 2.4302 72.11 -0.2372 0.0145 0.2517 1036.1983 0.138071 -417.967454 -417.960440 -417.959496 -417.999172 27.329 -1664.365339 -1675.073152 -1684.556068 -1547.768519 38433 gdb_38434 C1C2N1CC21OCC=C1 4.10863 1.335330 1.219240 2.0064 77.88 -0.2308 0.0091 0.2399 1058.3078 0.148844 -401.900685 -401.893456 -401.892512 -401.932458 28.649 -1771.071361 -1782.533441 -1792.609353 -1648.131681 38434 gdb_38435 C1C2NC2C11CCC=C1 3.75153 1.300700 1.188660 1.4559 84.63 -0.2238 0.0254 0.2492 1112.6547 0.173217 -365.976907 -365.969426 -365.968481 -366.008874 30.337 -1955.234585 -1968.316265 -1979.577542 -1819.301703 38435 gdb_38436 C1C2NC2C11COC=N1 4.06666 1.344330 1.230610 1.1344 72.36 -0.2346 0.0213 0.2560 1026.6269 0.138322 -417.970811 -417.963768 -417.962824 -418.002602 27.516 -1666.471886 -1677.161502 -1686.644418 -1549.920875 38436 gdb_38437 C1C2NC2C11OCC=C1 4.03778 1.335280 1.225460 2.7213 78.46 -0.2195 0.0144 0.2339 1058.7674 0.148814 -401.898579 -401.891321 -401.890377 -401.930357 28.917 -1769.749828 -1781.193709 -1791.269621 -1646.813284 38437 gdb_38438 C1C2OC2C11CCC=C1 3.78776 1.308130 1.194540 1.6821 80.58 -0.2332 0.0184 0.2516 1090.4795 0.160372 -385.861040 -385.853635 -385.852691 -385.892999 29.628 -1894.797938 -1907.038757 -1917.707665 -1765.597600 38438 gdb_38439 C1C2OC2C11COC=N1 4.11386 1.348030 1.234900 0.5473 68.41 -0.2442 0.0139 0.2581 1006.3866 0.125466 -437.853673 -437.846708 -437.845764 -437.885457 26.791 -1605.237675 -1615.087684 -1623.977604 -1495.419835 38439 gdb_38440 C1C2OC2C11OCC=C1 4.07811 1.341360 1.230790 3.1528 74.46 -0.2265 0.0075 0.2340 1037.4280 0.135973 -421.782307 -421.775129 -421.774184 -421.814083 28.197 -1709.059040 -1719.664569 -1729.146858 -1592.858805 38440 gdb_38441 C1C2OC3(CCC=C3)C12 3.94844 1.315530 1.205930 1.6966 81.03 -0.2269 0.0125 0.2394 1090.2177 0.160398 -385.859818 -385.852442 -385.851498 -385.891771 29.705 -1894.031122 -1906.290138 -1916.959046 -1764.827019 38441 gdb_38442 C1C2CC3(CCCC3)C12 3.58650 1.245340 1.153830 0.2146 88.15 -0.2472 0.0797 0.3268 1188.2085 0.208474 -351.143804 -351.135709 -351.134765 -351.176907 32.571 -2208.225506 -2223.588182 -2236.629074 -2053.257139 38442 gdb_38443 C1C2CC3(CCCO3)C12 3.53421 1.314400 1.235410 1.5749 82.01 -0.2345 0.0852 0.3197 1118.7275 0.184383 -387.072371 -387.064582 -387.063637 -387.104938 31.080 -2027.067423 -2040.844383 -2052.698656 -1884.877649 38443 gdb_38444 C1C2CC3(CCOC3)C12 3.76179 1.253310 1.163990 1.8697 81.27 -0.2372 0.0811 0.3183 1139.7304 0.184566 -387.062752 -387.054897 -387.053953 -387.095491 30.899 -2021.031414 -2034.766958 -2046.621859 -1878.949571 38444 gdb_38445 C1C2CC3(CCOC3)N12 3.56303 1.322860 1.243300 2.0844 77.74 -0.2364 0.0797 0.3162 1086.0473 0.172822 -403.103670 -403.095997 -403.095053 -403.136632 30.106 -1898.103656 -1911.064227 -1922.326131 -1762.539122 38445 gdb_38446 C1C2CC3(COCO3)C12 3.96126 1.292140 1.189260 1.3852 74.79 -0.2479 0.0841 0.3320 1090.0026 0.160652 -422.994164 -422.986635 -422.985690 -423.026762 29.284 -1841.658594 -1853.820973 -1864.489254 -1712.603210 38446 gdb_38447 C1C2N1CC21CCCC1 3.74732 1.234300 1.127250 1.7574 84.50 -0.2274 0.0725 0.2999 1178.7614 0.196999 -367.181051 -367.173153 -367.172209 -367.214300 31.533 -2082.994163 -2097.591277 -2110.039173 -1934.494785 38447 gdb_38448 C1C2N1CC21CCCO1 3.86144 1.268620 1.179120 2.9373 78.07 -0.2280 0.0737 0.3018 1121.4807 0.172723 -403.106263 -403.098594 -403.097650 -403.139476 30.147 -1899.730787 -1912.693868 -1923.955772 -1764.323757 38448 gdb_38449 C1C2N1CC21CCOC1 3.95717 1.231680 1.131540 2.0724 77.51 -0.2349 0.0674 0.3022 1135.1610 0.173211 -403.099335 -403.091688 -403.090744 -403.132497 29.805 -1895.383404 -1908.360291 -1919.622195 -1759.944372 38449 gdb_38450 C1C2N1CC21COCO1 4.03012 1.281360 1.193610 1.7170 70.68 -0.2390 0.0678 0.3067 1070.6077 0.148943 -439.027906 -439.020522 -439.019578 -439.060391 28.390 -1714.227831 -1725.592019 -1735.667931 -1591.478913 38450 gdb_38451 C1C2NC2C11CCCC1 3.37507 1.282540 1.205200 1.5368 85.06 -0.2243 0.0843 0.3086 1150.4186 0.196975 -367.183217 -367.175261 -367.174317 -367.216386 31.853 -2084.353347 -2098.914066 -2111.361962 -1935.803769 38451 gdb_38452 C1C2NC2C11CCCO1 3.64042 1.328590 1.203570 0.8879 78.54 -0.2266 0.0821 0.3087 1102.7951 0.172819 -403.109109 -403.101442 -403.100497 -403.141591 30.436 -1901.516677 -1914.481013 -1925.742290 -1765.650939 38452 gdb_38453 C1C2NC2C11CCOC1 3.52975 1.301050 1.219120 1.4737 78.09 -0.2308 0.0816 0.3124 1099.2869 0.173193 -403.102718 -403.095012 -403.094068 -403.135314 30.138 -1897.506267 -1910.446130 -1921.708034 -1761.712065 38453 gdb_38454 C1C2NC2C11COCO1 3.91295 1.302700 1.211930 2.1257 70.96 -0.2368 0.0716 0.3084 1061.8376 0.149165 -439.030617 -439.023215 -439.022271 -439.063128 28.594 -1715.929008 -1727.281901 -1737.357813 -1593.196405 38454 gdb_38455 C1C2OC2C11CCCC1 3.41134 1.288290 1.209000 1.8244 80.92 -0.2484 0.0779 0.3263 1129.4936 0.184143 -387.067305 -387.059424 -387.058480 -387.100303 31.162 -2023.888462 -2037.607692 -2049.462592 -1881.969144 38455 gdb_38456 C1C2OC2C11CCCO1 3.68031 1.334150 1.207680 1.2635 74.44 -0.2354 0.0786 0.3140 1081.7148 0.160043 -422.992650 -422.985070 -422.984126 -423.025058 29.697 -1840.708545 -1852.838922 -1863.507830 -1711.533935 38456 gdb_38457 C1C2OC2C11CCOC1 3.58140 1.302250 1.221150 1.4770 74.01 -0.2492 0.0781 0.3274 1079.9257 0.160313 -422.986216 -422.978572 -422.977628 -423.018916 29.434 -1836.671152 -1848.761368 -1859.430276 -1707.679775 38457 gdb_38458 C1C2OC2C11COCO1 3.95412 1.306590 1.215960 1.1140 66.98 -0.2512 0.0764 0.3276 1041.2907 0.136328 -458.913304 -458.905966 -458.905022 -458.945899 27.868 -1654.584983 -1665.089484 -1674.572400 -1538.642655 38458 gdb_38459 C1C2OC3(CCCC3)C12 3.80975 1.283490 1.170540 1.4736 81.40 -0.2277 0.0786 0.3063 1139.7640 0.184052 -387.067036 -387.059249 -387.058305 -387.099774 31.307 -2023.719663 -2037.497878 -2049.352778 -1881.637192 38459 gdb_38460 C1C2OC3(CCOC3)C12 3.97730 1.285220 1.174910 2.1497 74.22 -0.2369 0.0738 0.3107 1095.3026 0.160140 -422.984297 -422.976723 -422.975779 -423.017113 29.635 -1835.466963 -1847.601104 -1858.270012 -1706.548376 38460 gdb_38461 C1C2C3CC4(CN1C24)O3 3.04624 2.144500 1.777940 1.7491 75.55 -0.2236 0.0122 0.2357 828.9955 0.149255 -401.762748 -401.756646 -401.755701 -401.792637 27.107 -1684.514653 -1696.683935 -1706.759219 -1560.392745 38461 gdb_38462 C1C2CC11CC3OC2C13 2.95567 2.197890 1.802990 1.6391 79.54 -0.2372 0.0625 0.2997 840.8494 0.162108 -385.747889 -385.742027 -385.741083 -385.777538 26.880 -1823.794668 -1837.003732 -1847.672640 -1693.144784 38462 gdb_38463 C1C2CC34CC(C3)C1C24 2.83552 2.144920 1.727580 0.2136 86.79 -0.2326 0.0794 0.3120 892.3126 0.186453 -349.830759 -349.824681 -349.823737 -349.860547 28.201 -2012.129571 -2026.980827 -2038.835727 -1868.451973 38463 gdb_38464 C1C2CC34CC(O3)C1C24 2.93952 2.247510 1.805270 1.4381 79.18 -0.2267 0.0635 0.2902 840.7945 0.161788 -385.773640 -385.767701 -385.766757 -385.803337 27.073 -1839.953652 -1853.114398 -1863.783306 -1709.333888 38464 gdb_38465 C1C2OC34CC(C3)C1C24 2.90962 2.189270 1.781000 2.0227 78.83 -0.2319 0.0475 0.2794 846.7370 0.162055 -385.737693 -385.731808 -385.730863 -385.767370 27.024 -1817.396586 -1830.591218 -1841.259498 -1686.764272 38465 gdb_38466 C1C2OC34CC(C3)N1C24 2.93440 2.269500 1.820420 0.8818 74.97 -0.2164 0.0298 0.2462 818.4931 0.149904 -401.761253 -401.755397 -401.754453 -401.790923 26.525 -1683.576527 -1695.900176 -1705.976088 -1559.317194 38466 gdb_38467 C1C2OC34CN(C3)C1C24 3.02401 2.185480 1.800630 1.3657 75.34 -0.2298 0.0254 0.2552 823.3961 0.150024 -401.761693 -401.755777 -401.754833 -401.791452 26.543 -1683.852631 -1696.138629 -1706.214541 -1559.649147 38467 gdb_38468 C1C2OC3C4CC1(O4)C23 3.01234 2.233830 1.835740 1.0837 71.84 -0.2334 0.0195 0.2529 800.9402 0.136843 -421.649928 -421.644045 -421.643101 -421.679630 26.304 -1625.990026 -1637.408179 -1646.891095 -1508.488338 38468 gdb_38469 C1C2C3C4CC3(C4)CN12 3.53636 1.625350 1.498040 1.3826 82.59 -0.2238 0.0874 0.3111 959.0073 0.174906 -365.908934 -365.902555 -365.901611 -365.939154 28.168 -1912.580916 -1926.354111 -1937.616015 -1775.551776 38469 gdb_38470 C1C2C3C4CC3(CN12)O4 3.62767 1.639630 1.516610 1.9532 75.07 -0.2373 0.0635 0.3008 917.5077 0.149903 -401.814560 -401.808229 -401.807285 -401.844784 27.374 -1717.027149 -1729.052731 -1739.128643 -1593.115457 38470 gdb_38471 C1C2CC11CC3OC3C21 3.48187 1.690540 1.531130 1.6746 78.86 -0.2504 0.0876 0.3380 928.8173 0.162240 -385.806650 -385.800410 -385.799466 -385.836795 27.355 -1860.667724 -1873.639590 -1884.308498 -1730.329085 38471 gdb_38472 C1C2CC34CC(C3)C4C12 3.40660 1.619720 1.473770 0.3762 86.14 -0.2490 0.0915 0.3405 986.5616 0.186519 -349.875610 -349.869095 -349.868151 -349.905921 29.069 -2040.273977 -2054.851012 -2066.705912 -1896.924566 38472 gdb_38473 C1C2CC34CC(C3)C4N12 3.44809 1.667610 1.512020 1.5240 82.56 -0.2196 0.0931 0.3127 953.9661 0.174520 -365.906133 -365.899696 -365.898752 -365.936396 28.387 -1910.823263 -1924.560063 -1935.821967 -1773.821106 38473 gdb_38474 C1C2CC34CC(O3)C4C12 3.49974 1.709330 1.549480 1.7820 78.75 -0.2298 0.0820 0.3118 926.6434 0.161683 -385.800800 -385.794414 -385.793470 -385.831019 28.034 -1856.996796 -1869.877046 -1880.545954 -1726.704593 38474 gdb_38475 C1C2CC34CC(O3)C4N12 3.54721 1.763850 1.591840 1.6350 75.22 -0.2172 0.0752 0.2924 893.7072 0.149708 -401.832746 -401.826458 -401.825514 -401.862895 27.287 -1728.439028 -1740.491593 -1750.567505 -1604.480272 38475 gdb_38476 C1C2OC11CC3NC3C21 3.53821 1.679760 1.529410 2.9536 75.14 -0.2287 0.0656 0.2944 911.6630 0.150174 -401.827449 -401.821171 -401.820227 -401.857625 27.336 -1725.115112 -1737.173953 -1747.249865 -1601.173300 38476 gdb_38477 C1C2OC11CC3OC3C21 3.57175 1.705390 1.550220 1.5204 71.18 -0.2359 0.0686 0.3046 887.3530 0.137305 -421.712017 -421.705832 -421.704887 -421.742160 26.555 -1664.951432 -1676.180078 -1685.662366 -1547.726476 38477 gdb_38478 C1C2OC34CC(C3)C4C12 3.56631 1.674820 1.539560 1.2322 78.56 -0.2366 0.0846 0.3212 931.1250 0.162226 -385.791066 -385.784818 -385.783874 -385.821170 27.720 -1850.888624 -1863.855470 -1874.524378 -1720.524256 38478 gdb_38479 C1C2OC34CN(C3)C4C12 3.65526 1.687830 1.542480 1.3415 75.22 -0.2346 0.0622 0.2968 909.6068 0.150429 -401.814628 -401.808433 -401.807489 -401.844715 27.101 -1717.069819 -1729.180743 -1739.256655 -1593.072159 38479 gdb_38480 C1N2CC11CC3NC3C21 3.53170 1.683190 1.515470 2.9594 79.24 -0.2148 0.0713 0.2860 930.9780 0.163310 -381.942298 -381.936034 -381.935090 -381.972445 27.505 -1784.912955 -1797.869133 -1808.538041 -1654.215380 38480 gdb_38481 C1N2CC11CC3OC3C21 3.56796 1.708890 1.536670 2.7340 75.20 -0.2238 0.0635 0.2873 906.4726 0.150444 -401.827017 -401.820849 -401.819905 -401.857128 26.713 -1724.844028 -1736.971895 -1747.047807 -1600.861428 38481 gdb_38482 C1C23CC4NC4C12CO3 3.36531 1.701590 1.579060 2.5669 73.51 -0.2171 0.0616 0.2787 907.2881 0.150196 -401.867289 -401.860742 -401.859797 -401.897741 27.820 -1750.115071 -1762.005111 -1772.080396 -1626.346451 38482 gdb_38483 C1C23CC4OC4C12CO3 3.39455 1.721290 1.593980 1.2735 69.64 -0.2249 0.0540 0.2789 885.0257 0.137448 -421.751609 -421.745153 -421.744208 -421.782033 27.021 -1689.795768 -1700.854359 -1710.336648 -1572.747142 38483 gdb_38484 C1C23CCC12C1OC1C3 3.28836 1.685580 1.539390 1.8616 77.14 -0.2189 0.0721 0.2910 937.9646 0.161511 -385.839104 -385.832382 -385.831438 -385.869724 28.564 -1881.032901 -1893.702308 -1904.371216 -1750.992328 38484 gdb_38485 C1C23COC12C1NC1C3 3.28402 1.724330 1.588750 2.0912 73.47 -0.2162 0.0562 0.2724 906.6756 0.150066 -401.865769 -401.859198 -401.858254 -401.896254 27.865 -1749.161257 -1761.036238 -1771.112150 -1625.413345 38485 gdb_38486 C1C23COC12C1OC1C3 3.31632 1.743540 1.604140 1.9612 69.60 -0.2253 0.0517 0.2769 884.4756 0.137319 -421.749781 -421.743302 -421.742358 -421.780234 27.063 -1688.648682 -1699.692840 -1709.175756 -1571.618253 38486 gdb_38487 C1C2CC34CC3(CC4)C12 3.20068 1.635900 1.502030 0.4775 84.23 -0.2092 0.0823 0.2914 990.1439 0.185437 -349.908860 -349.901856 -349.900912 -349.939656 30.328 -2061.138652 -2075.408834 -2087.263734 -1918.093583 38487 gdb_38488 C1C2CC34CC3(CC4)N12 3.23617 1.695270 1.555930 1.3173 80.87 -0.2109 0.0722 0.2831 953.8385 0.173476 -365.943782 -365.936897 -365.935953 -365.974482 29.549 -1934.448350 -1947.904025 -1959.165929 -1797.720414 38488 gdb_38489 C1C2CC34CC3(CO4)C12 3.30856 1.666490 1.554190 1.7676 76.57 -0.2152 0.0632 0.2784 936.8872 0.161481 -385.822218 -385.815492 -385.814548 -385.852805 28.750 -1870.436784 -1883.103681 -1893.772589 -1740.375504 38489 gdb_38490 C1C2CC34CC3(CO4)N12 3.35026 1.721510 1.606940 1.7451 73.19 -0.2134 0.0522 0.2656 902.6004 0.149367 -401.855323 -401.848695 -401.847750 -401.885837 28.041 -1742.606298 -1754.445511 -1764.520795 -1618.876584 38490 gdb_38491 C1C2CC34CC3(OC4)C12 3.22711 1.692270 1.564820 1.7806 76.60 -0.2146 0.0572 0.2718 935.3865 0.161380 -385.821575 -385.814834 -385.813890 -385.852191 28.763 -1870.033296 -1882.690780 -1893.359688 -1739.990213 38491 gdb_38492 C1C2CC34CCC3(N4)C12 3.00531 1.743970 1.578950 1.9654 80.86 -0.2124 0.0839 0.2963 949.5528 0.174310 -365.957944 -365.951085 -365.950141 -365.988682 29.391 -1943.335132 -1956.807123 -1968.069027 -1806.631041 38492 gdb_38493 C1C2CC34CCC3(O4)C12 3.09206 1.745470 1.565650 2.0187 77.23 -0.2379 0.0795 0.3174 937.6338 0.161392 -385.842391 -385.835595 -385.834650 -385.873121 28.788 -1883.095523 -1895.718494 -1906.386775 -1753.123977 38493 gdb_38494 C1C2N1CC13CC21CC3 3.30433 1.651450 1.535310 1.2271 80.70 -0.2074 0.0658 0.2732 960.6666 0.173795 -365.945263 -365.938397 -365.937453 -365.975967 29.399 -1935.377691 -1948.845289 -1960.107193 -1798.652265 38494 gdb_38495 C1C2N1CC13CC21CO3 3.41719 1.682920 1.587580 1.8726 73.07 -0.2154 0.0475 0.2629 908.3482 0.149822 -401.857252 -401.850676 -401.849732 -401.887738 27.802 -1743.816763 -1755.688606 -1765.764518 -1620.069478 38495 gdb_38496 C1C2N1CC13CC21OC3 3.34273 1.704970 1.597350 1.7599 73.09 -0.2152 0.0454 0.2606 907.1755 0.149747 -401.856684 -401.850096 -401.849152 -401.887195 27.802 -1743.460338 -1755.324651 -1765.400563 -1619.728741 38496 gdb_38497 C1C2N1CC13CCC21N3 3.11588 1.746960 1.606730 1.6091 77.10 -0.2223 0.0708 0.2931 922.8477 0.162647 -381.990362 -381.983640 -381.982696 -382.021018 28.475 -1815.073548 -1827.742327 -1838.411235 -1684.695375 38497 gdb_38498 C1C2N1CC13CCC21O3 3.20619 1.750030 1.594970 2.6869 73.64 -0.2394 0.0656 0.3050 910.4381 0.149614 -401.873857 -401.867190 -401.866245 -401.904503 27.905 -1754.236550 -1766.051289 -1776.126574 -1630.589667 38498 gdb_38499 C1C2OC34CC3(CC4)C12 3.32892 1.699330 1.580290 1.3771 77.05 -0.2186 0.0741 0.2927 932.1283 0.160893 -385.822996 -385.816207 -385.815263 -385.853623 29.082 -1870.924986 -1883.552350 -1894.221258 -1740.888806 38499 gdb_38500 C1C2OC34CC3(OC4)C12 3.36328 1.751770 1.643650 1.0560 69.55 -0.2258 0.0441 0.2698 879.6219 0.136852 -421.732482 -421.725983 -421.725038 -421.762893 27.474 -1677.793404 -1688.825012 -1698.307300 -1560.736620 38500 gdb_38501 C1CC23NC12CC1NC31 3.03442 1.774940 1.606150 2.4633 77.88 -0.2147 0.0779 0.2925 923.4105 0.162992 -381.999598 -381.992878 -381.991934 -382.030271 28.520 -1820.869221 -1833.539255 -1844.208163 -1690.501716 38501 gdb_38502 C1CC23NC12CC1OC31 3.06310 1.787080 1.619770 1.3782 73.76 -0.2244 0.0755 0.2999 903.1135 0.150154 -401.882301 -401.875660 -401.874716 -401.912962 27.794 -1759.535236 -1771.366291 -1781.442203 -1635.897765 38502 gdb_38503 C1CC23OC12CC1NC31 3.12329 1.774490 1.591790 1.7750 74.07 -0.2414 0.0751 0.3166 911.7278 0.150041 -401.883853 -401.877179 -401.876235 -401.914540 27.947 -1760.509130 -1772.319477 -1782.395389 -1636.887974 38503 gdb_38504 C1CC23OC12CC1OC31 3.15556 1.784790 1.603050 0.6657 70.07 -0.2522 0.0706 0.3228 891.9672 0.137219 -421.766089 -421.759501 -421.758557 -421.796755 27.201 -1698.882099 -1709.857859 -1719.340775 -1581.985330 38504 gdb_38505 C1C2CC3=C(CCC3)C12 3.47650 1.416440 1.116410 0.0669 88.13 -0.2065 0.0348 0.2412 1147.1890 0.186150 -349.972741 -349.965353 -349.964409 -350.004434 30.227 -2101.224554 -2115.253773 -2127.108673 -1958.742361 38505 gdb_38506 C1C2CC3=C(COC3)C12 3.63594 1.422130 1.128480 1.9861 80.80 -0.2144 0.0242 0.2385 1096.3301 0.162058 -385.886308 -385.879116 -385.878171 -385.917932 28.615 -1910.653836 -1923.028313 -1933.696594 -1781.243282 38506 gdb_38507 C1CC2=C(C1)C1NC1C2 3.55042 1.421210 1.119030 1.3256 84.71 -0.2130 0.0274 0.2404 1125.7443 0.174755 -366.011565 -366.004332 -366.003387 -366.043142 29.399 -1976.982792 -1990.220095 -2001.481371 -1840.805182 38507 gdb_38508 C1CC2=C(C1)C1OC1C2 3.59531 1.424420 1.121570 1.8553 80.37 -0.2223 0.0139 0.2362 1105.3399 0.161967 -385.895098 -385.887947 -385.887003 -385.926646 28.695 -1916.169640 -1928.569845 -1939.238753 -1786.711396 38508 gdb_38509 C1OCC2=C1CC1NC21 3.71972 1.426430 1.130750 2.7477 77.37 -0.2194 0.0167 0.2361 1075.1286 0.150667 -401.924667 -401.917627 -401.916683 -401.956181 27.782 -1786.120282 -1797.700961 -1807.776873 -1663.018077 38509 gdb_38510 C1OCC2=C1CC1OC21 3.76899 1.429890 1.133480 2.0054 73.16 -0.2277 0.0028 0.2305 1054.7684 0.137825 -421.807699 -421.800740 -421.799796 -421.839192 27.081 -1724.992748 -1735.735702 -1745.218618 -1608.614929 38510 gdb_38511 C1C2C=C3CC1N1C2C31 2.62617 2.491510 2.348730 1.5725 78.44 -0.2119 -0.0395 0.1724 762.1616 0.152047 -364.736786 -364.731343 -364.730399 -364.766039 24.979 -1804.899117 -1817.482555 -1827.558467 -1680.634137 38511 gdb_38512 C1C2CC3=CC1C1C2C31 2.56467 2.444590 2.301450 1.3429 82.32 -0.2000 -0.0283 0.1717 786.9379 0.163697 -348.695330 -348.689804 -348.688859 -348.724613 25.833 -1927.489275 -1940.909810 -1951.578090 -1796.865746 38512 gdb_38513 C1C2CC3=CC1N1C2C31 2.62532 2.464250 2.361500 2.2296 78.35 -0.2114 -0.0406 0.1708 763.1116 0.151951 -364.734961 -364.729527 -364.728583 -364.764210 24.972 -1803.753913 -1816.342998 -1826.418910 -1679.486423 38513 gdb_38514 C1C2OC3=NC1C1C2C31 2.66827 2.588070 2.384500 3.4988 69.52 -0.2074 -0.0604 0.1470 723.7023 0.126845 -400.653491 -400.648193 -400.647249 -400.682655 24.148 -1616.297522 -1627.194215 -1636.084135 -1505.091632 38514 gdb_38515 C1C2OC3=NC1C1C2N31 2.72328 2.643540 2.450350 4.0723 65.68 -0.2206 -0.0642 0.1565 699.6207 0.115328 -416.704754 -416.699584 -416.698640 -416.733866 23.075 -1499.861344 -1509.949179 -1518.246103 -1395.000198 38515 gdb_38516 C1C2OC3C=C1C1C2C31 2.65320 2.543070 2.380580 1.3202 75.17 -0.2122 -0.0354 0.1767 741.1877 0.139809 -384.622072 -384.616779 -384.615835 -384.651223 24.375 -1745.185988 -1756.974999 -1766.457915 -1627.594566 38516 gdb_38517 C1C2CC3=CCCC1C23 2.82671 1.899380 1.376690 0.4948 87.44 -0.2253 0.0189 0.2442 997.8950 0.186161 -349.932075 -349.925151 -349.924207 -349.962965 29.640 -2075.706273 -2090.026656 -2101.881556 -1932.720190 38517 gdb_38518 C1C2CC3=CCOC1C23 2.94064 1.967110 1.431650 1.3204 80.28 -0.2355 0.0047 0.2402 938.9815 0.161957 -385.849358 -385.842643 -385.841699 -385.880109 28.241 -1887.467378 -1900.141178 -1910.810086 -1757.509009 38518 gdb_38519 C1C2CCC=C3CN1C23 2.92844 1.918210 1.402430 1.4645 83.57 -0.2152 0.0136 0.2288 967.4138 0.174797 -365.963800 -365.957038 -365.956094 -365.994584 28.621 -1947.009825 -1960.542684 -1971.804588 -1810.334600 38519 gdb_38520 C1C2CCN=C3OC1C23 2.94282 2.042090 1.465210 3.7811 74.38 -0.2391 0.0096 0.2487 908.6137 0.151037 -401.918287 -401.911877 -401.910933 -401.948762 26.972 -1782.116775 -1794.092784 -1804.168696 -1658.362587 38520 gdb_38521 C1C2NC3=NCCN1C23 2.98867 2.097450 1.491340 2.2415 76.35 -0.2087 -0.0043 0.2044 894.2256 0.151157 -398.062258 -398.055781 -398.054837 -398.092752 27.317 -1711.584763 -1723.518102 -1733.594014 -1587.482308 38521 gdb_38522 C1C2OC3=NCCN1C23 3.02665 2.129640 1.517330 2.7212 71.59 -0.2207 0.0029 0.2236 869.9285 0.139351 -417.950578 -417.944347 -417.943403 -417.980907 25.965 -1653.775497 -1664.974650 -1674.457566 -1536.307067 38522 gdb_38523 C1C2OC3CCC=C1C23 2.91722 1.980670 1.435060 1.2220 80.51 -0.2327 0.0095 0.2423 941.1480 0.162055 -385.854089 -385.847435 -385.846491 -385.884749 28.108 -1890.436123 -1903.148201 -1913.817109 -1760.420651 38523 gdb_38524 C1C2OCC=C3CN1C23 3.04338 1.987400 1.457780 1.1082 76.56 -0.2211 -0.0013 0.2198 909.6422 0.150451 -401.879135 -401.872547 -401.871603 -401.909841 27.299 -1757.548543 -1769.412855 -1779.488767 -1633.939310 38524 gdb_38525 C1C2C3OCC=C3CN12 3.41634 1.637510 1.336950 1.7016 76.69 -0.2344 0.0053 0.2397 975.9835 0.150575 -401.919681 -401.912906 -401.911962 -401.950786 27.408 -1782.991522 -1794.738491 -1804.814403 -1659.632666 38525 gdb_38526 C1C2CC3=CCCC3C12 3.23879 1.553650 1.249020 0.2942 87.53 -0.2267 0.0270 0.2537 1070.8887 0.186389 -349.970826 -349.963742 -349.962797 -350.002030 29.873 -2100.022874 -2114.242856 -2126.097128 -1957.233829 38526 gdb_38527 C1C2CC3=CCOC3C12 3.28279 1.635860 1.321080 1.6500 80.39 -0.2316 0.0152 0.2468 1003.0058 0.162312 -385.887833 -385.880940 -385.879996 -385.918997 28.286 -1911.610787 -1924.172890 -1934.841798 -1781.911579 38527 gdb_38528 C1C2OC3=NCCC3C12 3.49317 1.630080 1.301120 3.6081 75.19 -0.2414 0.0224 0.2637 989.1519 0.151188 -401.952852 -401.946251 -401.945307 -401.983688 27.261 -1803.806623 -1815.662779 -1825.738691 -1680.278967 38528 gdb_38529 C1C2OC3=NCCN3C12 3.70412 1.670990 1.314070 4.0329 72.27 -0.2145 0.0469 0.2614 961.7730 0.139590 -418.002138 -417.995593 -417.994649 -418.032984 26.418 -1686.129861 -1697.131976 -1706.614892 -1568.985853 38529 gdb_38530 C1CC2C3OC3CC2=C1 3.34944 1.586880 1.263060 1.6620 80.36 -0.2313 0.0234 0.2548 1026.7396 0.162104 -385.896353 -385.889455 -385.888510 -385.927511 28.331 -1916.957164 -1929.516129 -1940.184409 -1787.254191 38530 gdb_38531 C1OC2C3NC3CC2=C1 3.34125 1.650790 1.333170 2.0801 77.27 -0.2277 0.0183 0.2460 981.0897 0.150744 -401.926863 -401.920067 -401.919123 -401.958025 27.531 -1787.498292 -1799.232083 -1809.307995 -1664.175203 38531 gdb_38532 C1OC2C3OC3CC2=C1 3.39636 1.662280 1.338620 2.4247 73.35 -0.2347 0.0115 0.2462 961.2460 0.137927 -421.810313 -421.803606 -421.802662 -421.841448 26.756 -1726.633057 -1737.534143 -1747.017059 -1610.030589 38532 gdb_38533 C1C2CC3=CCCCC123 3.01364 1.611890 1.189590 0.5289 90.09 -0.2122 0.0363 0.2485 1095.8547 0.185538 -349.943346 -349.935958 -349.935014 -349.974739 30.884 -2082.778927 -2096.808146 -2108.663046 -1940.108481 38533 gdb_38534 C1C2CC3=CCCOC123 3.11363 1.706070 1.235900 0.7215 83.22 -0.2142 0.0279 0.2422 1033.2391 0.161328 -385.857161 -385.850021 -385.849077 -385.888376 29.473 -1892.363831 -1904.770939 -1915.439847 -1762.696626 38534 gdb_38535 C1C2CC3=CCOCC123 3.17565 1.632800 1.214330 1.5097 83.13 -0.2209 0.0283 0.2493 1043.4100 0.161458 -385.854614 -385.847447 -385.846503 -385.885882 29.335 -1890.765566 -1903.155731 -1913.824639 -1761.131619 38535 gdb_38536 C1C2NC22CCCC=C12 3.05715 1.631170 1.199850 1.2540 86.33 -0.2234 0.0251 0.2486 1069.8552 0.174272 -365.986720 -365.979486 -365.978542 -366.018025 29.989 -1961.392331 -1974.629006 -1985.890910 -1825.044038 38536 gdb_38537 C1C2NC22COCC=C12 3.22436 1.652780 1.223430 2.2816 79.36 -0.2303 0.0171 0.2474 1018.2044 0.150140 -401.897210 -401.890194 -401.889250 -401.928393 28.449 -1768.890768 -1780.486506 -1790.562419 -1645.580857 38537 gdb_38538 C1C2NC3=NCCOC123 3.14444 1.805420 1.292700 2.3269 75.02 -0.2258 0.0164 0.2421 967.0946 0.138421 -417.954194 -417.947329 -417.946384 -417.985178 27.921 -1656.044569 -1666.845882 -1676.328170 -1538.987158 38538 gdb_38539 C1C2OC22CCCC=C12 3.08523 1.649050 1.204870 1.9201 82.23 -0.2325 0.0206 0.2531 1051.0027 0.161141 -385.864939 -385.857743 -385.856799 -385.896236 29.564 -1897.244596 -1909.616564 -1920.285472 -1767.628847 38539 gdb_38540 C1C2OC22COCC=C12 3.25681 1.669660 1.228330 2.7445 75.25 -0.2417 0.0126 0.2543 999.8131 0.136976 -421.774039 -421.767064 -421.766120 -421.805209 28.013 -1703.870795 -1714.603709 -1724.086625 -1587.290291 38540 gdb_38541 C1C2OC3=NCCCC123 3.09647 1.726720 1.250140 3.8472 77.15 -0.2447 0.0258 0.2705 1007.0008 0.150237 -401.923102 -401.916151 -401.915206 -401.954182 28.342 -1785.138231 -1796.774758 -1806.850042 -1661.763686 38541 gdb_38542 C1C2OC3=NCCNC123 3.14206 1.780880 1.279390 2.8534 73.52 -0.2235 0.0219 0.2454 972.5417 0.138818 -417.955834 -417.949016 -417.948071 -417.986788 27.738 -1657.073684 -1667.904489 -1677.386778 -1539.997447 38542 gdb_38543 C1C2OC3=NCCOC123 3.19171 1.823860 1.294080 2.7572 70.35 -0.2446 0.0161 0.2607 948.5439 0.125905 -437.831450 -437.824746 -437.823802 -437.862348 26.954 -1591.292543 -1601.306332 -1610.196252 -1480.918730 38543 gdb_38544 C1N2CC3=CCCCC123 3.12832 1.616400 1.198360 1.4743 86.54 -0.2123 0.0242 0.2365 1070.6564 0.173945 -365.981469 -365.974226 -365.973282 -366.012753 30.000 -1958.097281 -1971.328309 -1982.590213 -1821.735811 38544 gdb_38545 C1N2CC3=CCOCC123 3.29935 1.640540 1.224460 1.0678 79.67 -0.2213 0.0160 0.2373 1017.6149 0.149809 -401.891803 -401.884779 -401.883835 -401.922957 28.475 -1765.497827 -1777.088545 -1787.164457 -1642.169718 38545 gdb_38546 C1C2C3N=C4OC1C4C23 3.12126 2.320280 1.949170 3.6237 69.65 -0.2277 -0.0211 0.2066 763.5215 0.127690 -400.695008 -400.689538 -400.688594 -400.724434 24.179 -1642.349813 -1653.138575 -1662.028495 -1531.308330 38546 gdb_38547 C1C2CC3C4C=C1C2C34 3.01327 2.192710 1.841990 1.0088 82.65 -0.2052 0.0058 0.2110 836.2439 0.163721 -348.721579 -348.715745 -348.714800 -348.751217 26.396 -1943.960759 -1957.188021 -1967.856301 -1813.559996 38547 gdb_38548 C1C2CC3C4C=C1C2N34 3.07564 2.248870 1.864050 2.0299 78.78 -0.2140 -0.0060 0.2080 811.7193 0.152010 -364.763227 -364.757497 -364.756553 -364.792825 25.498 -1821.491082 -1833.894425 -1843.970337 -1697.442593 38548 gdb_38549 C1C2OC3C4C=C1C2C34 3.12394 2.300280 1.926680 0.9361 75.83 -0.2060 -0.0047 0.2013 784.4277 0.139325 -384.637571 -384.631996 -384.631052 -384.667023 24.951 -1754.911750 -1766.523804 -1776.006720 -1637.509208 38549 gdb_38550 C1C2CC3C4C=CC12C34 2.71892 2.204030 1.634610 0.3894 83.01 -0.1941 0.0155 0.2097 888.6389 0.162771 -348.716172 -348.709825 -348.708881 -348.746338 27.829 -1940.567817 -1953.473168 -1964.142076 -1810.498379 38550 gdb_38551 C1C2CC3C4C=CC12N34 2.81422 2.240490 1.671230 1.6787 79.37 -0.1894 0.0041 0.1935 861.4563 0.150859 -364.759322 -364.753070 -364.752126 -364.789444 27.044 -1819.040659 -1831.116443 -1841.192355 -1695.320985 38551 gdb_38552 C1C2CN3C4C=CC12C34 2.78522 2.248640 1.679130 1.5888 79.15 -0.2051 -0.0001 0.2050 858.4609 0.150678 -364.747952 -364.741666 -364.740721 -364.778101 27.150 -1811.905882 -1823.960330 -1834.035615 -1688.203150 38552 gdb_38553 C1C2NC22C=CC3C1C23 2.73760 2.241290 1.634230 1.6992 79.06 -0.2016 0.0069 0.2085 867.3202 0.151233 -364.752666 -364.746451 -364.745506 -364.782746 27.080 -1814.863960 -1826.962961 -1837.038245 -1691.117930 38553 gdb_38554 C1C2NC22C=CC3C2N13 2.78556 2.294280 1.674650 0.5428 75.12 -0.2146 -0.0099 0.2047 838.3599 0.139136 -380.782268 -380.776116 -380.775172 -380.812322 26.414 -1684.835310 -1696.084663 -1705.567579 -1567.450339 38554 gdb_38555 C1C2OC22C=CC3C1C23 2.76345 2.262080 1.636620 1.9043 75.12 -0.2126 -0.0002 0.2124 850.6756 0.138273 -384.630804 -384.624676 -384.623732 -384.660831 26.479 -1750.665396 -1761.930438 -1771.413354 -1633.623673 38555 gdb_38556 C1C2OC22C=CC3C2N13 2.80232 2.319890 1.675240 1.9421 71.26 -0.2200 -0.0174 0.2026 822.3394 0.126042 -400.658927 -400.652838 -400.651894 -400.688952 25.892 -1619.708661 -1630.108995 -1638.998915 -1509.043056 38556 gdb_38557 C1C2OC3C4C=CC12C34 2.83919 2.269900 1.670360 1.1326 75.10 -0.1920 0.0054 0.1973 841.2220 0.138271 -384.626182 -384.620069 -384.619124 -384.656185 26.517 -1747.765050 -1759.039504 -1768.521792 -1630.708266 38557 gdb_38558 C1C2CC3C4C=CC13C24 3.49772 2.002850 1.685960 0.2668 82.46 -0.2103 0.0125 0.2228 862.2621 0.163161 -348.691317 -348.685512 -348.684568 -348.720883 26.592 -1924.971081 -1938.216541 -1948.885449 -1794.525138 38558 gdb_38559 C1C2CC3C4C=CC13N24 3.55948 2.062080 1.731480 1.4893 78.57 -0.2193 0.0043 0.2236 834.6376 0.151201 -364.731772 -364.726052 -364.725108 -364.761277 25.975 -1801.752787 -1814.162404 -1824.238316 -1677.645939 38559 gdb_38560 C1C2CN3C4C=CC13C24 3.58070 2.062940 1.738060 1.5634 78.67 -0.2145 0.0033 0.2178 832.0769 0.151077 -364.722562 -364.716845 -364.715901 -364.752054 26.006 -1795.973429 -1808.384929 -1818.460841 -1671.858424 38560 gdb_38561 C1C2OC34C=CC(C13)C24 3.59356 2.060650 1.730510 1.6127 74.38 -0.2179 0.0000 0.2179 817.0687 0.138771 -384.603770 -384.598156 -384.597212 -384.633230 25.388 -1733.701318 -1745.288899 -1754.771815 -1616.303797 38561 gdb_38562 C1C2OC3C4C=CC13C24 3.62779 2.047680 1.729030 1.3033 75.21 -0.2190 0.0061 0.2251 817.0529 0.138958 -384.614538 -384.608953 -384.608009 -384.643988 25.205 -1740.458335 -1752.064114 -1761.547030 -1623.054539 38562 gdb_38563 C1N2CC3C4C=CC13C24 3.64640 2.020220 1.710500 1.4662 78.38 -0.2037 0.0036 0.2073 836.0536 0.151452 -364.716192 -364.710492 -364.709548 -364.745702 25.816 -1791.976196 -1804.398364 -1814.474276 -1667.872486 38563 gdb_38564 C1C2C3C4C1OC4CN23 2.75610 2.329790 1.811360 1.4945 72.60 -0.2257 0.0746 0.3004 823.9596 0.152112 -401.924559 -401.918760 -401.917816 -401.954435 25.212 -1786.052511 -1798.411929 -1808.487841 -1661.922446 38564 gdb_38565 C1C2C3CC4OC1C4C23 2.64192 2.333200 1.766400 1.7537 76.17 -0.2394 0.0724 0.3118 852.3172 0.164042 -385.888833 -385.882918 -385.881974 -385.918799 26.011 -1912.238296 -1925.414103 -1936.083011 -1781.787333 38565 gdb_38566 C1C2C3CC4OC1C4N23 2.69401 2.394720 1.789130 0.4869 72.38 -0.2283 0.0728 0.3011 827.2459 0.152253 -401.929944 -401.924103 -401.923159 -401.959903 25.215 -1789.431647 -1801.764709 -1811.840621 -1665.353665 38566 gdb_38567 C1C2CC3C4CC1C2C34 2.61066 2.218920 1.711330 0.2004 83.14 -0.2549 0.0747 0.3296 901.6102 0.188031 -349.959685 -349.953487 -349.952543 -349.989870 27.564 -2093.031797 -2107.807751 -2119.662651 -1949.603320 38567 gdb_38568 C1C2CC3C4OC1C2C34 2.70246 2.312810 1.785870 1.5043 76.20 -0.2258 0.0772 0.3030 848.7697 0.163678 -385.881704 -385.875735 -385.874791 -385.911736 26.187 -1907.764784 -1920.906705 -1931.575613 -1777.355237 38568 gdb_38569 C1C2OC3C4CN1C2C34 2.74086 2.419860 1.829040 0.9813 72.96 -0.2106 0.0849 0.2955 817.2866 0.152014 -401.914587 -401.908780 -401.907836 -401.944489 25.241 -1779.794992 -1792.149389 -1802.225301 -1655.681241 38569 gdb_38570 C1C2OC3C4OC1C2C34 2.76266 2.430200 1.851590 1.9171 69.21 -0.2216 0.0757 0.2974 799.1168 0.139352 -421.799686 -421.793966 -421.793022 -421.829516 24.794 -1719.964518 -1731.484956 -1740.967872 -1602.543152 38570 gdb_38571 C1C2C3C4OC(CN23)C14 2.83894 2.178190 2.021510 2.3261 72.28 -0.2189 0.0741 0.2930 805.7311 0.152591 -401.923614 -401.917982 -401.917038 -401.953198 24.990 -1785.459515 -1797.923727 -1807.999639 -1661.146217 38571 gdb_38572 C1C2C3CC4C(C2O3)N14 2.84090 2.163800 2.010990 1.1878 71.87 -0.2284 0.0710 0.2994 807.2659 0.152736 -401.924953 -401.919337 -401.918393 -401.954527 24.952 -1786.299750 -1798.774001 -1808.849913 -1661.980177 38572 gdb_38573 C1C2C3CC4OC(C23)C14 2.75520 2.136990 1.976860 1.8380 75.58 -0.2331 0.0828 0.3159 833.4630 0.164526 -385.889085 -385.883337 -385.882392 -385.918743 25.817 -1912.396428 -1925.677029 -1936.345309 -1781.752192 38573 gdb_38574 C1C2C3OC4C1OC4C23 2.83479 2.205640 2.041750 1.0183 68.17 -0.2344 0.0747 0.3091 787.3176 0.140356 -421.807917 -421.802417 -421.801473 -421.837441 24.343 -1725.129545 -1736.788035 -1746.270951 -1607.516161 38574 gdb_38575 C1C2CC3C4CC2C1C34 2.67584 2.086660 1.936910 0.1080 83.28 -0.2506 0.0857 0.3363 877.3490 0.188446 -349.965556 -349.959558 -349.958613 -349.995346 27.342 -2096.715902 -2111.617358 -2123.471631 -1953.039559 38575 gdb_38576 C1C2CC3C4OC2C1C34 2.75382 2.155550 1.997050 1.2654 75.65 -0.2220 0.0852 0.3073 830.6684 0.164479 -385.885548 -385.879805 -385.878860 -385.915204 25.829 -1910.176929 -1923.460667 -1934.128948 -1779.531438 38576 gdb_38577 C1C2OC3C4CC2C1C34 2.77648 2.156950 2.007920 1.3512 76.10 -0.2189 0.0823 0.3012 828.8969 0.164186 -385.881353 -385.875574 -385.874630 -385.911013 26.007 -1907.544529 -1920.805677 -1931.474585 -1776.901548 38577 gdb_38578 C1C2OC3C4CC2N1C34 2.82160 2.235270 2.072810 0.4302 72.52 -0.2032 0.0887 0.2920 798.0153 0.152414 -401.910573 -401.904927 -401.903983 -401.940146 25.151 -1777.276170 -1789.731597 -1799.807509 -1652.955970 38578 gdb_38579 C1C2OC3C4OC2C1C34 2.85224 2.231630 2.059170 1.7706 68.57 -0.2113 0.0749 0.2863 784.4474 0.140022 -421.796409 -421.790882 -421.789937 -421.825926 24.539 -1717.908171 -1729.549718 -1739.032007 -1600.290395 38579 gdb_38580 C1C2CC11C3NC3CN21 3.48916 1.708170 1.523540 1.1794 79.25 -0.2076 0.0721 0.2797 929.5730 0.162577 -381.950987 -381.944692 -381.943748 -381.981170 27.749 -1790.365381 -1803.302106 -1813.971014 -1659.690396 38580 gdb_38581 C1C2CC11C3OC3CC21 3.43839 1.677970 1.491470 1.6488 78.43 -0.2478 0.0755 0.3232 939.9388 0.162140 -385.800315 -385.794030 -385.793085 -385.830544 27.484 -1856.692454 -1869.636083 -1880.304363 -1726.406526 38581 gdb_38582 C1C2CC11C3OC3CN21 3.51994 1.725870 1.538730 0.7172 75.21 -0.2161 0.0699 0.2859 907.3603 0.149779 -401.833769 -401.827562 -401.826618 -401.863923 26.989 -1729.080969 -1741.184363 -1751.260275 -1605.125351 38582 gdb_38583 C1C2CC3C4CC3(C4)C12 3.34815 1.636960 1.458600 0.2761 85.67 -0.2488 0.0872 0.3360 988.7346 0.186274 -349.875715 -349.869202 -349.868257 -349.906056 29.095 -2040.339866 -2054.918155 -2066.772428 -1897.009280 38583 gdb_38584 C1C2CC3C4CC3(O4)C12 3.39850 1.661610 1.476260 2.0686 77.95 -0.2304 0.0635 0.2939 947.4757 0.161273 -385.780800 -385.774314 -385.773370 -385.811173 28.344 -1844.446616 -1857.264115 -1867.933023 -1714.251049 38584 gdb_38585 C1C2N1CC1C3CC21C3 3.51599 1.645620 1.485990 1.3713 82.32 -0.2275 0.0867 0.3142 959.1025 0.174943 -365.916934 -365.910586 -365.909642 -365.947170 28.048 -1917.600988 -1931.393636 -1942.655540 -1780.581888 38585 gdb_38586 C1C2N1CC1C3CC21O3 3.62701 1.704730 1.527610 2.7191 74.98 -0.2355 0.0721 0.3076 910.6560 0.149964 -401.836108 -401.829819 -401.828875 -401.866328 27.164 -1730.548713 -1742.600651 -1752.676563 -1606.634511 38586 gdb_38587 C1C2N1CC1N3CC21C3 3.63638 1.646030 1.487180 1.5692 78.59 -0.2277 0.0662 0.2939 938.7312 0.163137 -381.936386 -381.930103 -381.929159 -381.966604 27.408 -1781.203122 -1794.147377 -1804.816285 -1650.550100 38587 gdb_38588 C1C2OC11C3NC3CC21 3.45941 1.683750 1.493280 2.3068 74.74 -0.2311 0.0558 0.2869 922.0249 0.149851 -401.820957 -401.814609 -401.813664 -401.851250 27.513 -1721.041324 -1733.056239 -1743.131523 -1597.172930 38588 gdb_38589 C1C2OC11C3OC3CC21 3.49395 1.701240 1.509370 1.8752 70.83 -0.2390 0.0581 0.2971 899.4811 0.137090 -421.703695 -421.697436 -421.696492 -421.733960 26.725 -1659.729302 -1670.911512 -1680.394428 -1542.580902 38589 gdb_38590 C1C2OC3C4CC3(C4)C12 3.54699 1.691380 1.527800 1.4948 78.44 -0.2411 0.0791 0.3202 930.7180 0.161994 -385.791427 -385.785156 -385.784212 -385.821584 27.644 -1851.115154 -1864.067568 -1874.736476 -1720.784045 38590 gdb_38591 C1C2OC3C4CC3(O4)C12 3.59993 1.710180 1.541730 1.3595 70.91 -0.2387 0.0444 0.2832 891.9098 0.136788 -421.692163 -421.685892 -421.684948 -421.722382 26.966 -1652.492868 -1663.667549 -1673.150465 -1535.315603 38591 gdb_38592 C1C2C3CC4OC2C4C13 3.13416 2.117080 1.822690 1.7964 76.36 -0.2318 0.0935 0.3253 836.1784 0.164415 -385.875381 -385.869816 -385.868871 -385.904896 25.286 -1903.797045 -1917.192480 -1927.860760 -1773.063075 38592 gdb_38593 C1C2C3OC4CC2N1C34 3.19724 2.184500 1.869330 0.9016 72.53 -0.2244 0.0834 0.3078 806.5864 0.152763 -401.907257 -401.901815 -401.900871 -401.936696 24.447 -1775.195351 -1787.778789 -1797.854701 -1650.791064 38593 gdb_38594 C1C2C3OC4CN(C13)C24 3.20660 2.206480 1.879160 0.7121 73.22 -0.2036 0.0909 0.2945 805.0630 0.152459 -401.906388 -401.900917 -401.899973 -401.935826 24.648 -1774.650045 -1787.215285 -1797.291198 -1650.245131 38594 gdb_38595 C1C2C3OC4CN2C1C34 3.22648 2.168170 1.870850 1.6667 72.76 -0.2133 0.0883 0.3016 806.8947 0.152638 -401.909939 -401.904491 -401.903547 -401.939379 24.500 -1776.878330 -1789.458003 -1799.533915 -1652.474670 38595 gdb_38596 C1C2CC3C4CC3C2C14 3.03170 2.070760 1.768060 0.1321 84.04 -0.2643 0.0932 0.3576 883.5317 0.188366 -349.949742 -349.943918 -349.942974 -349.979411 26.810 -2086.792475 -2101.803117 -2113.658017 -1943.040203 38596 gdb_38597 C1C2CC3C4OC3C2C14 3.10248 2.102820 1.780650 1.7912 76.06 -0.2374 0.0804 0.3178 844.3141 0.164282 -385.867591 -385.861961 -385.861017 -385.897188 25.450 -1898.908750 -1912.263396 -1922.932305 -1768.226236 38597 gdb_38598 C1C2OC3C4CC3C2C14 3.15302 2.127370 1.828710 1.4086 76.61 -0.2328 0.0941 0.3269 835.4225 0.164325 -385.875482 -385.869897 -385.868953 -385.905002 25.403 -1903.860423 -1917.243308 -1927.912216 -1773.129591 38598 gdb_38599 C1C2OC3C4OC(C14)C23 3.20815 2.149860 1.836740 1.7010 68.43 -0.2318 0.0714 0.3033 797.4768 0.140275 -421.790606 -421.785233 -421.784289 -421.820045 23.935 -1714.266737 -1726.004920 -1735.487836 -1596.600014 38599 gdb_38600 C1C2OC3C4OC3C2C14 3.22465 2.161220 1.842170 1.2637 68.82 -0.2431 0.0720 0.3151 796.7010 0.140134 -421.791788 -421.786400 -421.785456 -421.821231 24.034 -1715.008452 -1726.737223 -1736.220139 -1597.344240 38600 gdb_38601 C1C2C3CC4OC4C2C13 3.54353 1.697830 1.443690 1.7657 77.91 -0.2581 0.0838 0.3419 945.2898 0.162904 -385.836469 -385.830248 -385.829303 -385.866737 26.849 -1879.379415 -1892.363204 -1903.031484 -1749.117959 38601 gdb_38602 C1C2CC3C4CC3C4C12 3.44858 1.657820 1.413680 0.2345 85.29 -0.2545 0.0920 0.3466 993.7245 0.187020 -349.909084 -349.902618 -349.901673 -349.939478 28.465 -2061.279214 -2075.886996 -2087.741268 -1917.981886 38602 gdb_38603 C1C2CC3C4OC3C4C12 3.51680 1.657280 1.406570 2.2154 77.29 -0.2289 0.0803 0.3092 958.0689 0.162476 -385.820496 -385.814142 -385.813198 -385.850879 27.425 -1869.356214 -1882.256544 -1892.925452 -1739.166921 38603 gdb_38604 C1C2CC3C4OC3C4N12 3.56660 1.719750 1.448220 2.3351 73.95 -0.2211 0.0743 0.2954 922.4041 0.150545 -401.856307 -401.850063 -401.849118 -401.886616 26.608 -1743.223767 -1755.303943 -1765.379227 -1619.365413 38604 gdb_38605 C1C2OC2C2C3OC2C13 3.61646 1.699250 1.438010 2.2538 70.05 -0.2366 0.0714 0.3079 909.3173 0.138294 -421.747050 -421.740941 -421.739997 -421.777302 25.821 -1686.934955 -1698.211291 -1707.694207 -1569.778397 38605 gdb_38606 C1C2OC3C4CC3C4C12 3.63047 1.714380 1.474460 1.2502 77.94 -0.2295 0.0932 0.3227 936.4581 0.162664 -385.828822 -385.822593 -385.821649 -385.859035 27.189 -1874.580854 -1887.559622 -1898.228530 -1744.284885 38606 gdb_38607 C1C2OC3C4CC3N4C12 3.67042 1.787880 1.520840 0.2499 74.78 -0.2110 0.0915 0.3025 901.0322 0.150272 -401.854124 -401.847969 -401.847025 -401.884238 26.742 -1741.853915 -1753.989939 -1764.065851 -1617.873197 38607 gdb_38608 C1C2OC3C4OC3C4C12 3.69732 1.716730 1.467910 2.0573 70.07 -0.2368 0.0764 0.3132 900.8971 0.138063 -421.738522 -421.732406 -421.731462 -421.768733 26.108 -1681.583558 -1692.855502 -1702.338418 -1564.401272 38608 gdb_38609 C1C2CC3C4CCC12C34 2.52952 2.169560 1.592010 0.1052 84.63 -0.2413 0.0917 0.3331 935.9082 0.186943 -349.940847 -349.934236 -349.933292 -349.971273 29.041 -2081.210782 -2095.727575 -2107.582475 -1937.933535 38609 gdb_38610 C1C2CC3C4COC12C34 2.56015 2.292010 1.625220 1.4599 77.21 -0.2266 0.0905 0.3170 888.0814 0.162712 -385.854999 -385.848624 -385.847680 -385.885274 27.631 -1891.007157 -1903.894309 -1914.563217 -1760.750093 38610 gdb_38611 C1C2CC3C4N3CCC124 2.59340 2.213500 1.636200 1.4939 81.16 -0.2208 0.0848 0.3057 904.1034 0.175058 -365.975815 -365.969335 -365.968391 -366.006142 28.198 -1954.549345 -1968.259162 -1979.521066 -1817.587349 38611 gdb_38612 C1C2CC3C4OCC12C34 2.64806 2.198170 1.626650 1.4454 77.49 -0.2288 0.0902 0.3190 889.7344 0.162954 -385.853990 -385.847619 -385.846674 -385.884303 27.445 -1890.374000 -1903.263662 -1913.931943 -1760.140782 38612 gdb_38613 C1C2CN3C4CCC12C34 2.57550 2.227430 1.627570 1.5814 80.74 -0.2234 0.0826 0.3060 905.9022 0.175025 -365.974638 -365.968125 -365.967181 -366.005011 28.265 -1953.810767 -1967.499876 -1978.761780 -1816.877636 38613 gdb_38614 C1C2CN3C4COC12C34 2.59658 2.356120 1.659750 0.5323 73.37 -0.2327 0.0772 0.3099 859.4021 0.150782 -401.886304 -401.880056 -401.879112 -401.916480 26.847 -1762.047155 -1774.124820 -1784.200732 -1638.105342 38614 gdb_38615 C1C2NC22COC3C1C23 2.67019 2.230200 1.634080 1.8788 73.77 -0.2349 0.0805 0.3154 867.0729 0.151396 -401.890724 -401.884480 -401.883536 -401.920946 26.730 -1764.820744 -1776.900920 -1786.976832 -1640.907797 38615 gdb_38616 C1C2OC22COC3C1C23 2.69352 2.248200 1.640140 1.0015 69.92 -0.2424 0.0693 0.3118 849.9209 0.138555 -421.768361 -421.762221 -421.761276 -421.798518 26.076 -1700.307799 -1711.564683 -1721.046971 -1583.091628 38616 gdb_38617 C1C2OC3C4CCC12C34 2.64432 2.219660 1.630940 1.4679 77.07 -0.2167 0.0907 0.3074 887.8798 0.162601 -385.853487 -385.847099 -385.846155 -385.883783 27.671 -1890.058363 -1902.937358 -1913.606266 -1759.814478 38617 gdb_38618 C1C2OC3C4COC12C34 2.68003 2.338860 1.665340 1.0945 69.75 -0.2237 0.0819 0.3056 840.4824 0.138343 -421.765772 -421.759644 -421.758699 -421.795883 26.245 -1698.683178 -1709.947592 -1719.429881 -1581.438142 38618 gdb_38619 C1C2OC3C4OCC12C34 2.77378 2.248290 1.663510 1.9691 69.92 -0.2162 0.0798 0.2959 842.4451 0.138536 -421.764016 -421.757886 -421.756942 -421.794159 26.084 -1697.581272 -1708.844431 -1718.327347 -1580.356316 38619 gdb_38620 C1CC23NC2CC2C3N12 2.60776 2.247340 1.641910 0.8544 77.25 -0.2292 0.0818 0.3110 882.0195 0.163503 -382.012627 -382.006257 -382.005313 -382.042893 27.500 -1829.045035 -1841.934698 -1852.603606 -1698.422134 38620 gdb_38621 C1CC23NC2CN2C1C32 2.58663 2.264860 1.636000 0.9689 76.82 -0.2215 0.0808 0.3022 883.1764 0.163604 -382.011324 -382.004971 -382.004027 -382.041566 27.485 -1828.227391 -1841.127721 -1851.796629 -1697.589430 38621 gdb_38622 C1CC23OC2CC2C1C32 2.57548 2.218700 1.604090 2.0275 76.90 -0.2552 0.0829 0.3382 895.8641 0.162692 -385.858775 -385.852398 -385.851454 -385.889061 27.607 -1893.376631 -1906.262528 -1916.931436 -1763.126470 38622 gdb_38623 C1CC23OC2CC2C3N12 2.62650 2.268320 1.645350 1.3888 73.45 -0.2312 0.0749 0.3061 865.4490 0.150705 -401.891050 -401.884787 -401.883843 -401.921250 26.834 -1765.025312 -1777.093565 -1787.169477 -1641.098560 38623 gdb_38624 C1CC23OC2CN2C1C32 2.60314 2.287520 1.640590 2.2634 73.06 -0.2301 0.0716 0.3016 866.3948 0.150678 -401.889599 -401.883324 -401.882380 -401.919808 26.889 -1764.114797 -1776.175520 -1786.251432 -1640.193692 38624 gdb_38625 C1N2CC3C4OCC12C34 2.77780 2.223840 1.665820 2.3670 74.20 -0.2310 0.0837 0.3147 859.9465 0.150893 -401.893353 -401.887114 -401.886170 -401.923561 26.655 -1766.470465 -1778.553779 -1788.629691 -1642.548733 38625 gdb_38626 C1C2CC3C4CCC13C24 3.28839 1.914640 1.614100 0.0796 85.19 -0.2518 0.0983 0.3501 920.4326 0.187615 -349.925133 -349.919017 -349.918073 -349.955056 27.657 -2071.350106 -2086.177516 -2098.032416 -1927.757221 38626 gdb_38627 C1C2CC3C4COC13C24 3.37279 1.980210 1.664970 1.4643 77.63 -0.2220 0.0860 0.3080 869.9351 0.163216 -385.835100 -385.829213 -385.828269 -385.864854 26.385 -1878.520355 -1891.713732 -1902.382640 -1747.936360 38627 gdb_38628 C1C2CC3C4OCC13C24 3.42340 1.936860 1.643040 1.8139 77.71 -0.2333 0.0866 0.3199 874.3792 0.163598 -385.837928 -385.832068 -385.831124 -385.867677 26.204 -1880.294950 -1893.505270 -1904.174178 -1749.707818 38628 gdb_38629 C1C2OC34COC(C13)C24 3.50666 1.995450 1.686730 1.3056 69.98 -0.2429 0.0661 0.3091 828.4527 0.139194 -421.749509 -421.743837 -421.742893 -421.779153 25.025 -1688.477999 -1700.028558 -1709.511474 -1570.939916 38629 gdb_38630 C1C2OC3C4CCC13C24 3.40324 1.953480 1.644040 1.6549 77.62 -0.2339 0.0896 0.3236 876.5269 0.163397 -385.845041 -385.839126 -385.838181 -385.874868 26.333 -1884.758422 -1897.934228 -1908.602509 -1754.220235 38630 gdb_38631 C1C2OC3C4COC13C24 3.48996 2.020000 1.695760 1.2116 70.12 -0.2246 0.0683 0.2929 826.7027 0.138893 -421.752851 -421.747166 -421.746222 -421.782503 25.077 -1690.575134 -1702.117535 -1711.600451 -1573.042071 38631 gdb_38632 C1C2OC3C4OCC13C24 3.54666 1.975330 1.675460 1.7947 70.24 -0.2272 0.0774 0.3046 830.7777 0.139245 -421.755429 -421.749761 -421.748817 -421.785082 24.920 -1692.192853 -1703.745921 -1713.228837 -1574.660417 38632 gdb_38633 C1CC23OC4CC2C1C34 3.36237 1.975670 1.658050 1.7141 77.25 -0.2368 0.0843 0.3211 873.1867 0.163360 -385.840699 -385.834786 -385.833842 -385.870501 26.427 -1882.033778 -1895.210839 -1905.879747 -1751.479903 38633 gdb_38634 C1CC23OC4CC2N1C34 3.41352 2.039840 1.692990 0.6595 73.55 -0.2221 0.0659 0.2880 844.2875 0.151504 -401.864918 -401.859126 -401.858181 -401.894619 25.758 -1748.627247 -1760.991057 -1771.066341 -1624.387368 38634 gdb_38635 C1N2CC3C4COC13C24 3.50321 1.993530 1.686520 1.3145 73.88 -0.2177 0.0739 0.2916 844.7367 0.151460 -401.859029 -401.853248 -401.852304 -401.888727 25.620 -1744.931847 -1757.302559 -1767.378471 -1620.690085 38635 gdb_38636 C1N2CC3C4OCC13C24 3.56266 1.952320 1.666370 1.4802 73.78 -0.2268 0.0761 0.3029 848.3159 0.151863 -401.861426 -401.855675 -401.854731 -401.891115 25.437 -1746.435986 -1758.825523 -1768.901435 -1622.188576 38636 gdb_38637 C1C2CC3C1C=CC3O2 2.89726 2.087770 1.805570 1.5611 77.25 -0.2298 0.0095 0.2393 854.7923 0.164349 -385.910235 -385.904305 -385.903361 -385.940064 26.402 -1925.668244 -1938.834638 -1949.503546 -1795.131312 38637 gdb_38638 C1C2CC3C=CC1C3C2 2.78920 2.019210 1.741530 0.2173 84.52 -0.2261 0.0243 0.2504 903.9625 0.188560 -349.988939 -349.982782 -349.981838 -350.018918 27.769 -2111.388945 -2126.190627 -2138.045527 -1967.831201 38638 gdb_38639 C1C2CC3C=CC1C3O2 2.86975 2.077310 1.760770 1.3424 77.13 -0.2350 0.0164 0.2514 862.2828 0.164618 -385.916102 -385.910146 -385.909201 -385.946003 26.344 -1929.349839 -1942.499918 -1953.168198 -1798.858087 38639 gdb_38640 C1C2OC3C=CC(O2)C13 3.01451 2.165610 1.871770 2.1581 69.70 -0.2516 -0.0066 0.2450 806.2319 0.140313 -421.836996 -421.831335 -421.830391 -421.866653 24.876 -1743.376879 -1754.934340 -1764.417256 -1625.846954 38640 gdb_38641 C1C2OC3C=CC1C3O2 2.99522 2.147280 1.828980 1.8627 69.75 -0.2418 0.0003 0.2422 812.9786 0.140561 -421.841751 -421.836071 -421.835127 -421.871469 24.778 -1746.360685 -1757.906223 -1767.389139 -1628.869037 38641 gdb_38642 C1C2CC3C=CC2CC13 2.65671 2.157930 1.888910 0.2203 84.32 -0.2253 0.0268 0.2520 875.7038 0.189080 -349.962185 -349.956309 -349.955364 -349.991837 27.401 -2094.600569 -2109.578581 -2121.432854 -1950.837630 38642 gdb_38643 C1C2CC3C=CC2OC13 2.76593 2.215550 1.931270 1.4630 77.17 -0.2250 0.0148 0.2398 832.3223 0.164569 -385.887604 -385.881882 -385.880938 -385.917175 26.207 -1911.467088 -1924.764003 -1935.432911 -1780.768258 38643 gdb_38644 C1C2OC3C=CC2OC13 2.88069 2.276630 1.974920 0.1885 70.16 -0.2267 0.0018 0.2285 789.3823 0.140009 -421.811109 -421.805548 -421.804604 -421.840596 24.988 -1727.132554 -1738.752765 -1748.235681 -1609.495952 38644 gdb_38645 C1C2OC3CC2C=CC13 2.72900 2.228110 1.915850 1.2634 77.06 -0.2237 0.0182 0.2419 833.0443 0.164760 -385.890986 -385.885277 -385.884333 -385.920559 26.129 -1913.589323 -1926.894396 -1937.563304 -1782.891748 38645 gdb_38646 C1C2OC3OC2C=CC13 2.84424 2.284270 1.958290 2.0602 69.63 -0.2308 0.0040 0.2348 790.8416 0.140437 -421.817272 -421.811760 -421.810815 -421.846747 24.755 -1730.999892 -1742.650851 -1752.133140 -1613.355759 38646 gdb_38647 C1C2CC3C=CCC1C23 2.61952 1.999700 1.428240 0.2996 86.17 -0.2310 0.0299 0.2609 983.6242 0.186677 -349.946890 -349.940051 -349.939107 -349.977781 29.228 -2085.002819 -2099.376540 -2111.231440 -1942.017363 38647 gdb_38648 C1C2CC3N=COC1C23 2.73976 2.143290 1.513070 2.1464 74.18 -0.2390 0.0253 0.2643 896.2979 0.151505 -401.936244 -401.929814 -401.928870 -401.967037 26.613 -1793.384954 -1805.348413 -1815.424325 -1669.830314 38648 gdb_38649 C1C2CC=CC3OC1C23 2.67721 2.071030 1.469120 2.0055 78.54 -0.2338 0.0096 0.2434 933.6227 0.162635 -385.871271 -385.864657 -385.863713 -385.902070 27.728 -1901.217983 -1913.955161 -1924.624069 -1771.289735 38649 gdb_38650 C1C2OC3C=CCN1C23 2.76183 2.151630 1.510310 1.2187 75.40 -0.2114 0.0033 0.2147 897.5933 0.150863 -401.906004 -401.899540 -401.898596 -401.936676 26.812 -1774.409082 -1786.351206 -1796.427118 -1650.778514 38650 gdb_38651 C1C2OC3CC=CC1C23 2.67362 2.096490 1.476080 1.5742 79.25 -0.2323 0.0243 0.2566 932.0788 0.162581 -385.873965 -385.867339 -385.866395 -385.904767 27.723 -1902.908492 -1915.638140 -1926.307048 -1772.982126 38651 gdb_38652 C1C2OC=NC3CN1C23 2.81796 2.179570 1.537190 1.0573 70.60 -0.2229 0.0162 0.2392 868.1634 0.139952 -417.968188 -417.961929 -417.960985 -417.998864 25.586 -1664.825930 -1676.007513 -1685.490429 -1547.575246 38652 gdb_38653 C1C2CC3C=CCC2C13 3.01905 1.833190 1.560310 0.2547 85.70 -0.2297 0.0288 0.2585 950.7222 0.187732 -349.961783 -349.955336 -349.954392 -349.992117 28.434 -2094.348311 -2108.968015 -2120.822915 -1951.013332 38653 gdb_38654 C1C2CC3N=COC2C13 3.20565 1.942670 1.675650 2.1400 73.54 -0.2454 0.0216 0.2670 862.3127 0.152926 -401.953647 -401.947720 -401.946776 -401.983596 25.616 -1804.305493 -1816.584589 -1826.660501 -1680.221236 38654 gdb_38655 C1C2NC3C2OC=NC13 3.24899 1.956300 1.677770 2.1871 70.17 -0.2417 0.0165 0.2582 841.9674 0.141474 -417.989835 -417.984008 -417.983064 -418.019746 24.933 -1678.409617 -1689.862284 -1699.345200 -1560.678889 38655 gdb_38656 C1C2OC3C2CC=CC13 3.09335 1.856370 1.566770 1.7054 78.02 -0.2303 0.0194 0.2498 911.6835 0.163565 -385.883025 -385.876749 -385.875805 -385.913305 27.123 -1908.593724 -1921.543000 -1932.211908 -1778.339798 38656 gdb_38657 C1C2OC3C2OC=NC13 3.28106 1.969840 1.682300 1.1605 66.12 -0.2471 0.0100 0.2571 824.3876 0.128561 -437.871555 -437.865785 -437.864840 -437.901465 24.342 -1616.458791 -1627.058673 -1635.947966 -1505.465000 38657 gdb_38658 C1C2OC3C=CCC2C13 3.15771 1.888840 1.599260 1.6746 78.61 -0.2257 0.0149 0.2405 904.5471 0.163352 -385.881792 -385.875538 -385.874594 -385.912005 27.149 -1907.820005 -1920.783086 -1931.451994 -1777.524037 38658 gdb_38659 C1C2C3OC=NC3CN12 3.13461 1.841520 1.516450 1.1488 69.86 -0.2377 0.0153 0.2530 892.4393 0.140105 -417.999386 -417.992989 -417.992045 -418.030232 25.830 -1684.402956 -1695.497943 -1704.980859 -1567.258948 38659 gdb_38660 C1C2CC3C=CCC3C12 2.86089 1.727960 1.433320 0.2992 85.40 -0.2333 0.0286 0.2619 1001.5557 0.186590 -349.969957 -349.962940 -349.961996 -350.001135 29.596 -2099.477569 -2113.739594 -2125.594494 -1956.672208 38660 gdb_38661 C1C2CC3N=COC3C12 3.01678 1.840080 1.498630 1.7871 73.30 -0.2456 0.0238 0.2694 918.0892 0.151825 -401.965532 -401.958990 -401.958046 -401.996461 26.771 -1811.763438 -1823.656616 -1833.732528 -1688.294139 38661 gdb_38662 C1C2NC2C2OC=NC12 3.06509 1.884150 1.522280 3.0892 70.21 -0.2341 0.0315 0.2655 892.2242 0.140343 -418.006189 -417.999812 -417.998868 -418.036932 25.937 -1688.671900 -1699.779436 -1709.262352 -1571.463259 38662 gdb_38663 C1C2OC2C2OC=NC12 3.10576 1.918410 1.547040 2.7235 66.49 -0.2436 0.0230 0.2666 867.8309 0.127554 -437.890212 -437.883926 -437.882982 -437.920933 25.133 -1628.166227 -1638.442314 -1647.332234 -1517.681345 38663 gdb_38664 C1C2OC3C=CCC3C12 2.96699 1.782090 1.469490 1.5822 78.01 -0.2272 0.0183 0.2455 951.6375 0.162359 -385.889564 -385.882772 -385.881827 -385.920666 28.181 -1912.697005 -1925.322486 -1935.990767 -1782.958892 38664 gdb_38665 C1C=CC2CC3OC3C12 2.95069 1.789480 1.462370 1.7824 78.41 -0.2285 0.0307 0.2591 954.3951 0.162321 -385.897757 -385.890908 -385.889964 -385.929045 28.015 -1917.838186 -1930.427900 -1941.096808 -1788.216790 38665 gdb_38666 C1C2CC3C=CCCC123 2.83566 1.732100 1.279690 0.3823 87.89 -0.2315 0.0297 0.2612 1050.2235 0.185687 -349.947549 -349.940256 -349.939312 -349.978898 30.518 -2085.416347 -2099.505179 -2111.360080 -1942.718291 38666 gdb_38667 C1C2CC3C=CCOC123 2.90284 1.846580 1.333500 1.1534 80.82 -0.2272 0.0208 0.2480 987.7281 0.161423 -385.864327 -385.857281 -385.856337 -385.895513 29.087 -1896.860561 -1909.326654 -1919.995562 -1767.175158 38667 gdb_38668 C1C2CC3N=COCC123 3.02103 1.815030 1.324530 2.1403 76.48 -0.2414 0.0286 0.2700 968.0019 0.150678 -401.931084 -401.924203 -401.923258 -401.962231 27.802 -1790.147008 -1801.827460 -1811.902745 -1666.814506 38668 gdb_38669 C1C2NC22COC=NC12 3.06142 1.828840 1.327230 0.8041 72.61 -0.2388 0.0223 0.2611 945.9372 0.139326 -417.972792 -417.966047 -417.965102 -418.003876 26.964 -1667.714982 -1678.591595 -1688.073884 -1550.720321 38669 gdb_38670 C1C2OC22CCC=CC12 2.90056 1.753820 1.280000 1.9218 80.27 -0.2412 0.0210 0.2622 1011.8304 0.161409 -385.871531 -385.864421 -385.863476 -385.902830 29.169 -1901.381135 -1913.807069 -1924.475349 -1771.766641 38670 gdb_38671 C1C2OC22COC=NC12 3.09341 1.838350 1.325930 1.2051 68.90 -0.2428 0.0181 0.2610 929.6774 0.126211 -437.850282 -437.843566 -437.842622 -437.881384 26.534 -1603.109792 -1613.116051 -1622.005971 -1492.863991 38671 gdb_38672 C1C2OC3C=CCCC123 2.91709 1.781180 1.293030 2.1065 80.19 -0.2263 0.0127 0.2390 1005.5955 0.161485 -385.862753 -385.855657 -385.854712 -385.894018 29.127 -1895.872861 -1908.307580 -1918.975860 -1766.237032 38672 gdb_38673 C1C2OC3C=CCOC123 2.98503 1.896280 1.346970 1.5528 73.23 -0.2215 0.0043 0.2258 944.0220 0.137135 -421.777117 -421.770276 -421.769332 -421.808177 27.736 -1705.802268 -1716.619268 -1726.102184 -1589.152737 38673 gdb_38674 C1N2CC3N=COCC123 3.12478 1.840620 1.350500 2.2513 72.63 -0.2361 0.0227 0.2588 938.8103 0.139005 -417.968121 -417.961370 -417.960426 -417.999204 26.933 -1664.783887 -1675.656735 -1685.139651 -1547.788599 38674 gdb_38675 C1C2CC1CC1OC1C2 2.52325 1.867030 1.429360 1.6687 80.73 -0.2510 0.0793 0.3303 998.4249 0.186152 -387.075878 -387.068763 -387.067819 -387.106959 29.881 -2029.268097 -2043.467998 -2055.322898 -1886.145844 38675 gdb_38676 C1C2CC3CC(C3)CC12 2.47875 1.783350 1.375390 0.1511 87.54 -0.2607 0.0775 0.3382 1056.8611 0.210135 -351.141077 -351.133602 -351.132658 -351.172505 31.673 -2206.514289 -2222.266020 -2235.306912 -2050.494844 38676 gdb_38677 C1C2CC3CC(C3)OC12 2.57813 1.860480 1.426800 1.3916 80.70 -0.2263 0.0751 0.3014 998.3859 0.185389 -387.058983 -387.051654 -387.050710 -387.090518 30.549 -2018.666333 -2032.731947 -2044.586847 -1875.828969 38677 gdb_38678 C1C2CC3CC(CC12)O3 2.56571 1.830970 1.423920 1.4241 80.53 -0.2372 0.0766 0.3138 1003.9497 0.186423 -387.070106 -387.062959 -387.062015 -387.101230 30.018 -2025.646115 -2039.825936 -2051.680836 -1882.550845 38678 gdb_38679 C1C2CC3CC(CN12)O3 2.65123 1.859150 1.459600 2.1463 77.61 -0.2125 0.0822 0.2947 971.2691 0.174190 -403.101124 -403.094038 -403.093094 -403.132228 29.321 -1896.506018 -1909.834937 -1921.096841 -1759.775572 38679 gdb_38680 C1C2CC3OC3CC1O2 2.60673 1.926990 1.484640 0.0960 73.60 -0.2428 0.0826 0.3254 944.4913 0.162339 -423.005426 -422.998600 -422.997656 -423.036286 28.270 -1848.725600 -1861.329118 -1871.998026 -1718.579606 38680 gdb_38681 C1C2OC3CC(C3)OC12 2.85476 1.871820 1.479610 1.4356 74.45 -0.2310 0.0767 0.3077 941.7249 0.160783 -422.976570 -422.969542 -422.968597 -423.007845 29.125 -1830.618201 -1843.094962 -1853.763242 -1700.732623 38681 gdb_38682 C1C2C3OC(CN12)C=C3 3.03907 1.962580 1.654230 0.8704 74.20 -0.2142 0.0064 0.2206 874.5850 0.151126 -401.916790 -401.910456 -401.909512 -401.947074 26.997 -1781.177394 -1793.201094 -1803.277006 -1657.303352 38682 gdb_38683 C1C2CC3CC(C=C3)C12 2.57365 1.954050 1.681630 0.1583 84.38 -0.2317 0.0203 0.2520 936.5585 0.187408 -349.957871 -349.951215 -349.950271 -349.988325 29.240 -2091.893495 -2106.382051 -2118.236951 -1948.633818 38683 gdb_38684 C1C2CC3OC(C=C3)C12 2.67641 2.002200 1.724260 1.4056 76.94 -0.2386 0.0114 0.2500 891.1122 0.163208 -385.878889 -385.872447 -385.871503 -385.909240 27.840 -1905.998347 -1918.843456 -1929.512364 -1775.788974 38684 gdb_38685 C1C2CC3OC3C1C=C2 2.83711 1.929960 1.615520 1.7190 77.16 -0.2390 0.0127 0.2517 903.4233 0.163339 -385.890806 -385.884417 -385.883473 -385.921098 27.612 -1913.476371 -1926.354739 -1937.023647 -1783.229976 38685 gdb_38686 C1C2NC2C2OC1C=C2 2.70842 2.043430 1.752780 1.4766 73.63 -0.2359 0.0184 0.2542 865.7607 0.151697 -401.921109 -401.914792 -401.913848 -401.951389 27.042 -1783.887605 -1795.921973 -1805.997885 -1660.011054 38686 gdb_38687 C1C2OC2C2OC1C=C2 2.72273 2.077740 1.777460 0.4972 69.75 -0.2448 0.0090 0.2538 843.6074 0.138831 -421.805795 -421.799566 -421.798622 -421.836038 26.307 -1723.797971 -1734.999007 -1744.481923 -1606.635766 38687 gdb_38688 C1C2OC3CC(C=C3)C12 2.66742 2.023750 1.757740 1.4194 77.17 -0.2270 0.0057 0.2327 883.1478 0.162965 -385.872584 -385.866156 -385.865212 -385.902872 27.966 -1902.041902 -1914.895797 -1925.564705 -1771.792997 38688 gdb_38689 C1C2OC3OC(C=C3)C12 2.78848 2.076600 1.806330 1.8331 69.55 -0.2379 -0.0022 0.2357 837.3075 0.138855 -421.799060 -421.792878 -421.791934 -421.829214 26.471 -1719.571698 -1730.802226 -1740.285142 -1602.353644 38689 gdb_38690 C1C2CC3CC(CC13)C2 2.37654 2.023160 1.957860 0.0071 86.27 -0.2862 0.0785 0.3647 925.2880 0.213223 -351.203753 -351.197574 -351.196630 -351.233690 28.575 -2245.844043 -2262.409026 -2275.449918 -2088.888982 38690 gdb_38691 C1C2CC3CC(CC13)O2 2.43724 2.120780 2.026900 1.3833 79.33 -0.2355 0.0798 0.3153 875.1404 0.189239 -387.122455 -387.116521 -387.115577 -387.152231 27.201 -2058.495584 -2073.436573 -2085.291473 -1914.554432 38691 gdb_38692 C1C2CC3CC(O2)C1O3 2.52637 2.160340 2.072840 0.2938 72.22 -0.2423 0.0856 0.3279 831.6203 0.164813 -423.056921 -423.051136 -423.050192 -423.086637 25.934 -1881.039176 -1894.295931 -1904.964839 -1750.175312 38692 gdb_38693 C1C2CC3CC1C(O2)O3 2.53598 2.161790 2.060200 2.4550 71.63 -0.2462 0.0805 0.3267 832.6428 0.165151 -423.061691 -423.055949 -423.055005 -423.091389 25.752 -1884.032394 -1897.316132 -1907.985040 -1753.157235 38693 gdb_38694 C1C2CC3OC(C2)OC13 2.52972 2.165600 2.065950 1.9282 71.91 -0.2486 0.0818 0.3304 831.9373 0.164925 -423.060364 -423.054613 -423.053669 -423.090067 25.771 -1883.199690 -1896.477780 -1907.146688 -1752.327668 38694 gdb_38695 C1C2CC3OC(CC13)C2 2.44983 2.091210 2.011290 1.4519 79.18 -0.2362 0.0804 0.3166 878.3739 0.188938 -387.130921 -387.124920 -387.123976 -387.160762 27.317 -2063.808075 -2078.707021 -2090.561921 -1919.907711 38695 gdb_38696 C1C2CC3OC(CC13)O2 2.51934 2.195820 2.087370 2.0522 71.95 -0.2468 0.0829 0.3297 828.1800 0.165065 -423.055227 -423.049509 -423.048565 -423.084883 25.791 -1879.976176 -1893.274974 -1903.943882 -1749.074661 38696 gdb_38697 C1C2OC3CN1CC2O3 2.61785 2.219780 2.116520 1.0774 68.44 -0.2092 0.0898 0.2991 800.5903 0.153372 -439.087365 -439.081789 -439.080845 -439.116946 24.817 -1751.538889 -1764.037613 -1774.113525 -1626.967685 38697 gdb_38698 C1C2CC3CC12C=CC3 2.59587 2.035730 1.537010 0.2806 86.31 -0.2120 0.0243 0.2364 955.6038 0.186452 -349.945108 -349.938304 -349.937360 -349.975667 29.825 -2083.884598 -2098.280282 -2110.135182 -1940.690809 38698 gdb_38699 C1C2CC3CC12N=CO3 2.72193 2.185130 1.654240 2.1001 74.49 -0.2199 0.0165 0.2364 866.3257 0.151384 -401.930643 -401.924367 -401.923423 -401.960794 27.057 -1789.870276 -1801.930372 -1812.006284 -1665.912776 38699 gdb_38700 C1C2CC3CC=CC12O3 2.75233 2.079900 1.564080 1.4928 79.20 -0.2186 0.0153 0.2338 912.7278 0.162084 -385.871790 -385.865143 -385.864199 -385.902330 28.533 -1901.543660 -1914.260130 -1924.929038 -1771.452887 38700 gdb_38701 C1C2NC22CC1CC=C2 2.59900 2.074870 1.555260 1.8972 82.11 -0.2159 0.0189 0.2348 929.6267 0.174914 -365.981152 -365.974479 -365.973535 -366.011624 29.087 -1957.898361 -1971.487068 -1982.748972 -1821.027353 38701 gdb_38702 C1C2OC22CC1CC=C2 2.61110 2.098240 1.567510 2.2489 78.14 -0.2286 0.0113 0.2399 910.0105 0.161863 -385.859797 -385.853185 -385.852241 -385.890245 28.552 -1894.017945 -1906.756378 -1917.425286 -1763.869441 38702 gdb_38703 C1C2OC3CC12C=CC3 2.68717 2.109520 1.593630 1.3434 78.87 -0.2182 0.0157 0.2340 902.6573 0.162242 -385.862713 -385.856163 -385.855219 -385.893079 28.415 -1895.847761 -1908.625099 -1919.294007 -1765.647801 38703 gdb_38704 C1C2OC3CC12N=CO3 2.82538 2.265340 1.707450 1.2267 66.77 -0.2327 0.0040 0.2366 816.9480 0.127258 -437.849674 -437.843677 -437.842733 -437.879634 25.537 -1602.728267 -1613.185704 -1622.075624 -1491.765851 38704 gdb_38705 C1C2OC3CC=CC12O3 2.84709 2.163430 1.624650 1.6197 71.64 -0.2265 0.0044 0.2309 859.5218 0.137806 -421.791841 -421.785473 -421.784528 -421.822143 27.059 -1715.041710 -1726.155522 -1735.637811 -1597.916528 38705 gdb_38706 C1C2CC3CC12CC=C3 2.56172 2.078220 1.561320 0.1006 86.02 -0.2356 0.0244 0.2601 947.4684 0.186850 -349.951411 -349.944737 -349.943793 -349.981786 29.542 -2087.839787 -2102.317047 -2114.171947 -1944.530537 38706 gdb_38707 C1C2CC3CC12OC=N3 2.67694 2.221310 1.667290 1.7294 74.19 -0.2370 0.0164 0.2534 863.5513 0.151421 -401.929610 -401.923371 -401.922427 -401.959709 27.005 -1789.222059 -1801.305373 -1811.381285 -1665.231928 38707 gdb_38708 C1C2CC3OC12CC=C3 2.71581 2.124480 1.591620 1.4887 78.92 -0.2420 0.0174 0.2595 903.7735 0.162437 -385.878878 -385.872377 -385.871433 -385.909181 28.258 -1905.991444 -1918.799530 -1929.468438 -1775.751951 38708 gdb_38709 C1C2OC22CC1C=CC2 2.58347 2.139270 1.592210 2.0226 78.17 -0.2472 0.0120 0.2592 902.5202 0.162462 -385.868533 -385.862080 -385.861136 -385.898775 28.184 -1899.499863 -1912.338070 -1923.006978 -1769.222092 38709 gdb_38710 C1C2OC3CC12CC=C3 2.65491 2.143040 1.612500 1.7144 78.45 -0.2325 0.0063 0.2389 897.1149 0.162640 -385.866115 -385.859675 -385.858730 -385.896340 28.136 -1897.982547 -1910.828911 -1921.497191 -1767.694108 38710 gdb_38711 C1C2OC3OC12CC=C3 2.81601 2.197160 1.647550 1.9883 71.21 -0.2393 0.0016 0.2408 853.1017 0.138169 -421.796234 -421.789981 -421.789037 -421.826373 26.805 -1717.798357 -1728.984333 -1738.467249 -1600.570891 38711 gdb_38712 C1C2CC3CC12CCC3 2.43140 1.954400 1.511610 0.2761 87.84 -0.2351 0.0777 0.3128 1005.5926 0.210738 -351.156778 -351.149706 -351.148762 -351.187556 31.114 -2216.366808 -2232.371425 -2245.412317 -2059.939482 38712 gdb_38713 C1C2CC3CC12CCO3 2.55955 1.985420 1.565370 1.1791 81.16 -0.2359 0.0799 0.3159 950.8204 0.186565 -387.072717 -387.065868 -387.064924 -387.103353 29.726 -2027.284541 -2041.651360 -2053.506260 -1883.883047 38713 gdb_38714 C1C2CC3CC12COC3 2.54140 1.995660 1.568920 1.1658 81.13 -0.2377 0.0842 0.3219 950.7910 0.186637 -387.071127 -387.064267 -387.063323 -387.101804 29.563 -2026.286802 -2040.646718 -2052.501618 -1882.911036 38714 gdb_38715 C1C2CC3CC12OCC3 2.46097 2.070050 1.570300 1.3915 80.64 -0.2323 0.0793 0.3116 949.9067 0.186538 -387.070649 -387.063842 -387.062898 -387.101235 29.699 -2025.986853 -2040.380026 -2052.234927 -1882.553983 38715 gdb_38716 C1C2CC3CC12OCO3 2.59875 2.103180 1.631800 1.5227 73.66 -0.2428 0.0793 0.3222 895.3647 0.162621 -422.990293 -422.983774 -422.982830 -423.020668 28.154 -1839.229507 -1852.025670 -1862.694578 -1708.779171 38716 gdb_38717 C1C2CC3CCCC12O3 2.57311 1.997180 1.547240 1.4849 80.89 -0.2390 0.0780 0.3170 959.2314 0.186387 -387.087478 -387.080573 -387.079629 -387.118185 29.840 -2036.547202 -2050.878880 -2062.733780 -1893.190260 38717 gdb_38718 C1C2CC3COCC12O3 2.69218 2.033630 1.600820 0.9164 74.16 -0.2366 0.0870 0.3236 906.7641 0.162227 -422.999573 -422.992876 -422.991932 -423.030177 28.317 -1845.052790 -1857.737257 -1868.406165 -1714.746154 38718 gdb_38719 C1C2CC3OC12CCO3 2.70969 2.039490 1.603810 1.9219 73.85 -0.2481 0.0799 0.3279 904.3398 0.162415 -423.009167 -423.002532 -423.001587 -423.039708 28.254 -1851.073111 -1863.796484 -1874.464764 -1720.726942 38719 gdb_38720 C1C2NC22CC1COC2 2.54313 2.029990 1.582700 2.3099 77.24 -0.2314 0.0775 0.3088 926.5246 0.175016 -403.106694 -403.099940 -403.098996 -403.137321 28.877 -1900.001243 -1913.538495 -1924.800399 -1762.971475 38720 gdb_38721 C1C2NC22CC1OCC2 2.55506 2.026240 1.581370 0.8416 77.24 -0.2296 0.0804 0.3101 925.7549 0.175008 -403.109306 -403.102569 -403.101625 -403.139890 29.015 -1901.640297 -1915.188216 -1926.450120 -1764.583546 38721 gdb_38722 C1C2OC22CC1CCC2 2.43771 2.015360 1.535660 2.2387 80.02 -0.2502 0.0740 0.3242 961.2000 0.186342 -387.074695 -387.067820 -387.066876 -387.105378 29.785 -2028.525754 -2042.876257 -2054.731157 -1885.153753 38722 gdb_38723 C1C2OC22CC1COC2 2.55320 2.049040 1.591360 1.7828 73.40 -0.2470 0.0687 0.3157 908.0809 0.162048 -422.984947 -422.978251 -422.977307 -423.015564 28.330 -1835.874843 -1848.559938 -1859.228846 -1705.576365 38723 gdb_38724 C1C2OC22CC1OCC2 2.56310 2.050840 1.591880 0.9378 73.48 -0.2528 0.0730 0.3258 906.6116 0.162065 -422.988487 -422.981825 -422.980880 -423.019037 28.435 -1838.096225 -1850.802655 -1861.470936 -1707.755703 38724 gdb_38725 C1C2OC3CC12CCC3 2.50106 2.023180 1.552650 1.6108 80.51 -0.2281 0.0782 0.3063 956.4219 0.186616 -387.074021 -387.067158 -387.066214 -387.104705 29.707 -2028.102813 -2042.460846 -2054.315746 -1884.731439 38725 gdb_38726 C1C2OC3CC12CCO3 2.63706 2.066470 1.607450 2.2559 73.55 -0.2385 0.0772 0.3157 902.2365 0.162612 -422.995692 -422.989063 -422.988119 -423.026261 28.184 -1842.617428 -1855.344565 -1866.013473 -1712.288828 38726 gdb_38727 C1C2OC3CC12COC3 2.61922 2.064010 1.608570 1.6080 73.84 -0.2329 0.0820 0.3149 902.7821 0.162298 -422.986712 -422.980013 -422.979069 -423.017368 28.230 -1836.982397 -1849.665609 -1860.334517 -1706.708391 38727 gdb_38728 C1C2OC3CC12OCC3 2.55661 2.146020 1.568480 1.3190 73.34 -0.2221 0.0808 0.3029 907.2151 0.161993 -422.984921 -422.978245 -422.977301 -423.015502 28.519 -1835.858528 -1848.556173 -1859.225081 -1705.537459 38728 gdb_38729 C1C2OC3CCCC12O3 2.64875 2.074510 1.591980 1.8235 73.50 -0.2376 0.0807 0.3183 909.7438 0.162186 -423.007310 -423.000637 -422.999693 -423.037897 28.357 -1849.907827 -1862.607354 -1873.276262 -1719.590523 38729 gdb_38730 C1C2OC3COCC12O3 2.77682 2.110200 1.645330 0.8808 66.78 -0.2418 0.0824 0.3242 858.3032 0.137938 -458.917511 -458.911040 -458.910096 -458.948002 26.841 -1657.224914 -1668.273465 -1677.756381 -1539.962307 38730 gdb_38731 C1N2CC3CC12CCO3 2.63932 2.029550 1.617800 1.5184 77.87 -0.2277 0.0866 0.3144 918.2963 0.174581 -403.114652 -403.107941 -403.106997 -403.145168 28.944 -1904.994960 -1918.559194 -1929.821098 -1767.895538 38731 gdb_38732 C1N2CC3CC12COC3 2.63275 2.024070 1.601870 2.3076 78.04 -0.2278 0.0819 0.3097 923.5935 0.174501 -403.109963 -403.103190 -403.102246 -403.140618 28.792 -1902.052570 -1915.577899 -1926.839803 -1765.040372 38732 gdb_38733 C1C2CC3CC1C1C2C31 2.31278 2.312440 2.248540 0.1511 82.46 -0.2609 0.0858 0.3466 846.6529 0.189055 -349.985107 -349.979416 -349.978472 -350.014608 26.649 -2108.984330 -2124.078432 -2135.933332 -1965.126637 38733 gdb_38734 C1C2CC3CC1C1C2N31 2.38172 2.351910 2.277610 1.6317 78.70 -0.2230 0.0869 0.3100 821.7571 0.177523 -366.027787 -366.022204 -366.021260 -366.057244 25.711 -1987.162243 -2001.434935 -2012.696839 -1849.654314 38734 gdb_38735 C1C2CC3OC1C1C2C31 2.38360 2.371740 2.352120 1.5794 75.22 -0.2372 0.0838 0.3210 799.8623 0.165023 -385.909383 -385.903946 -385.903002 -385.938738 25.155 -1925.133606 -1938.609362 -1949.278270 -1794.299235 38735 gdb_38736 C1C2OC3CC1N1C2C31 2.44415 2.425000 2.381190 0.2959 71.61 -0.2300 0.0903 0.3202 775.3693 0.153311 -401.950366 -401.945019 -401.944075 -401.979685 24.302 -1802.246636 -1814.889687 -1824.965599 -1677.767048 38736 gdb_38737 C1C2OC3CN1C1C2C31 2.47409 2.431060 2.417510 1.1554 71.71 -0.2088 0.0915 0.3003 768.9064 0.153418 -401.939451 -401.934175 -401.933230 -401.968700 24.193 -1795.397375 -1808.084980 -1818.160264 -1670.873862 38737 gdb_38738 C1C2OC3OC1C1C2C31 2.46025 2.459020 2.438700 2.4282 67.61 -0.2443 0.0795 0.3238 753.8768 0.141122 -421.837759 -421.832601 -421.831656 -421.866954 23.558 -1743.855669 -1755.728766 -1765.211055 -1626.035834 38738 gdb_38739 C1C2CC3CC1C2C=C3 2.69178 1.962550 1.860920 0.1316 84.87 -0.2335 0.0253 0.2588 900.6906 0.188335 -349.972947 -349.966747 -349.965803 -350.002884 28.093 -2101.353821 -2116.128520 -2127.983420 -1957.769722 38739 gdb_38740 C1C2CC3OC1C2C=C3 2.80105 2.031150 1.916520 1.3884 77.92 -0.2325 0.0134 0.2459 853.2666 0.163899 -385.892035 -385.886023 -385.885079 -385.921851 26.881 -1914.247580 -1927.362518 -1938.031426 -1783.702490 38740 gdb_38741 C1C2OC3CC1C=CC23 2.77361 2.012950 1.896030 1.5516 77.28 -0.2350 0.0149 0.2499 855.4005 0.164287 -385.899117 -385.893160 -385.892215 -385.928921 26.618 -1918.691599 -1931.841050 -1942.509330 -1788.138979 38741 gdb_38742 C1C2OC3CN1C2C=C3 2.87464 2.078970 1.973380 0.5147 74.70 -0.2078 0.0004 0.2082 823.1340 0.152055 -401.918199 -401.912310 -401.911366 -401.947930 26.096 -1782.061554 -1794.364496 -1804.440408 -1657.840500 38742 gdb_38743 C1C2OC3OC1C2C=C3 2.91863 2.111620 1.977780 1.7369 70.72 -0.2409 0.0037 0.2446 805.3998 0.139655 -421.815875 -421.810093 -421.809149 -421.845543 25.510 -1730.123262 -1741.604794 -1751.087710 -1612.600239 38743 gdb_38744 C1C2CC3CC2C1C=C3 2.42821 2.186430 1.780520 0.2908 85.06 -0.2284 0.0253 0.2537 907.7290 0.187991 -349.973159 -349.966818 -349.965874 -350.003282 28.313 -2101.486853 -2116.173074 -2128.027974 -1958.019470 38744 gdb_38745 C1C2CC3OC2C1C=C3 2.49227 2.274150 1.816530 1.3435 77.50 -0.2361 0.0146 0.2507 863.1460 0.163976 -385.897312 -385.891198 -385.890253 -385.927331 26.848 -1917.558945 -1930.609877 -1941.278158 -1787.141239 38745 gdb_38746 C1C2OC3C=CC1CC23 2.48150 2.259900 1.836510 1.8799 77.39 -0.2303 0.0048 0.2352 860.4383 0.164011 -385.897188 -385.891105 -385.890161 -385.927156 26.781 -1917.481134 -1930.551519 -1941.220427 -1787.031425 38746 gdb_38747 C1C2OC3C=CC1OC23 2.54633 2.352600 1.873570 0.7397 70.04 -0.2398 -0.0065 0.2333 816.5822 0.139901 -421.819789 -421.813935 -421.812991 -421.849643 25.324 -1732.579332 -1744.015683 -1753.498599 -1615.173025 38747 gdb_38748 C1C2OC3CC2C1C=C3 2.49824 2.279930 1.847350 1.5711 77.89 -0.2309 0.0115 0.2423 857.8293 0.163729 -385.894884 -385.888771 -385.887827 -385.924858 26.958 -1916.035353 -1929.086913 -1939.755821 -1785.589410 38748 gdb_38749 C1C2OC3OC2C1C=C3 2.57356 2.370940 1.887070 1.6276 70.24 -0.2396 0.0020 0.2416 813.5887 0.139724 -421.821772 -421.815908 -421.814964 -421.851620 25.404 -1733.823682 -1745.253759 -1754.736675 -1616.413611 38749 gdb_38750 C1C2CC3CC2C1CC3 2.22926 2.145940 1.713070 0.1434 86.46 -0.2711 0.0742 0.3454 962.1850 0.211706 -351.180520 -351.173796 -351.172852 -351.211051 29.825 -2231.265127 -2247.488117 -2260.529009 -2074.682806 38750 gdb_38751 C1C2CC3CC2C1CO3 2.33136 2.203420 1.792860 1.4606 79.93 -0.2365 0.0763 0.3129 906.8718 0.187488 -387.101639 -387.095160 -387.094216 -387.131994 28.381 -2045.433356 -2060.032353 -2071.887253 -1901.855532 38751 gdb_38752 C1C2CC3CC2C1OC3 2.28832 2.239170 1.779570 1.3469 79.70 -0.2334 0.0718 0.3052 908.4394 0.187517 -387.100785 -387.094287 -387.093343 -387.131170 28.400 -2044.897464 -2059.484538 -2071.339438 -1901.338465 38752 gdb_38753 C1C2CC3CCC1C2O3 2.29441 2.233480 1.750260 1.2496 79.13 -0.2362 0.0737 0.3099 915.5489 0.187864 -387.107085 -387.100580 -387.099635 -387.137541 28.323 -2048.850770 -2063.433452 -2075.287725 -1905.336325 38753 gdb_38754 C1C2CC3COC1C2O3 2.36143 2.309690 1.799410 1.8485 72.51 -0.2290 0.0664 0.2954 867.4335 0.163583 -423.022316 -423.016010 -423.015066 -423.052717 26.861 -1859.324227 -1872.254050 -1882.922958 -1728.890206 38754 gdb_38755 C1C2CC3OC2C1CO3 2.41365 2.296980 1.835130 1.7055 72.42 -0.2450 0.0757 0.3207 859.6894 0.163846 -423.033846 -423.027634 -423.026690 -423.064079 26.713 -1866.559406 -1879.548215 -1890.217123 -1736.019964 38755 gdb_38756 C1C2CCC3CC2C1O3 2.30483 2.213300 1.778420 1.5236 79.71 -0.2377 0.0772 0.3149 911.5319 0.187509 -387.107497 -387.100986 -387.100041 -387.137895 28.477 -2049.109304 -2063.688221 -2075.542493 -1905.558463 38756 gdb_38757 C1C2CCC3OC1C2O3 2.38241 2.298010 1.815410 1.5716 72.28 -0.2481 0.0761 0.3242 866.1347 0.163690 -423.036359 -423.030090 -423.029146 -423.066667 26.858 -1868.136336 -1881.089377 -1891.758285 -1737.643957 38757 gdb_38758 C1C2COC3CC2C1O3 2.41686 2.278720 1.855410 2.4959 72.70 -0.2508 0.0781 0.3289 857.5774 0.163698 -423.034400 -423.028213 -423.027269 -423.064576 26.768 -1866.907046 -1879.911542 -1890.580451 -1736.331836 38758 gdb_38759 C1C2NCC3OC1C2O3 2.43404 2.339560 1.842700 1.8338 69.20 -0.2165 0.0712 0.2877 839.9440 0.151939 -439.070992 -439.064761 -439